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 1wwl_1_B DATA FIRST_RESID 3 DATA SEQUENCE ADPEPcELDE EScScNFSDP KPDWSSAFNc LGAADVELYG GGRSLEYLLK DATA SEQUENCE RVDTEADLGQ FTDIIKSLSL KRLTVRAARI PSRILFGALR VLGISGLQEL DATA SEQUENCE TLENLEVTGT APPPLLEATG PDLNILNLRN VSWATRDAWL AELQQWLKPG DATA SEQUENCE LKVLSIAQAH SLNFScEQVR VFPALSTLDL SDNPELGERG LISALcPLKF DATA SEQUENCE PTLQVLALRN AGMETPSGVc SALAAARVQL QGLDLSHNSL RDAAGAPScD DATA SEQUENCE WPSQLNSLNL SFTGLKQVPK GLPAKLSVLD LSYNRLDRNP SPDELPQVGN DATA SEQUENCE LSLKGNPFLD SE 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.579 177.584 -0.008 0.000 1.274 3 A CA 0.000 52.031 52.037 -0.009 0.000 0.836 3 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 4 D N 0.261 120.657 120.400 -0.007 0.000 2.980 4 D HA 0.300 4.940 4.640 0.000 0.000 0.333 4 D C -2.523 173.774 176.300 -0.007 0.000 1.356 4 D CA -0.794 53.204 54.000 -0.004 0.000 0.847 4 D CB -0.085 40.715 40.800 0.000 0.000 1.122 4 D HN 0.206 nan 8.370 nan 0.000 0.475 5 P HA 0.179 nan 4.420 nan 0.000 0.277 5 P C 0.127 177.414 177.300 -0.021 0.000 1.354 5 P CA -0.067 63.020 63.100 -0.021 0.000 0.891 5 P CB 0.651 32.332 31.700 -0.031 0.000 1.058 6 E N 3.696 123.890 120.200 -0.010 0.000 2.418 6 E HA -0.044 4.306 4.350 0.000 0.000 0.261 6 E C -1.226 175.354 176.600 -0.034 0.000 1.070 6 E CA -1.146 55.255 56.400 0.001 0.000 0.931 6 E CB 0.231 29.946 29.700 0.025 0.000 0.954 6 E HN 0.331 nan 8.360 nan 0.000 0.439 7 P HA -0.176 nan 4.420 nan 0.000 0.214 7 P C -0.223 176.925 177.300 -0.254 0.000 1.169 7 P CA 1.105 64.097 63.100 -0.181 0.000 0.908 7 P CB 0.248 31.892 31.700 -0.094 0.000 0.791 8 c N 0.584 119.107 118.600 -0.130 0.000 2.255 8 c HA 0.399 4.969 4.570 0.000 0.000 0.326 8 c C 0.425 174.491 174.090 -0.041 0.000 1.258 8 c CA -0.889 55.380 56.329 -0.100 0.000 1.676 8 c CB -0.585 41.922 42.510 -0.005 0.000 2.314 8 c HN 0.242 nan 8.230 nan 0.000 0.509 9 E N 2.420 122.588 120.200 -0.054 0.000 2.134 9 E HA 0.535 4.885 4.350 0.000 0.000 0.278 9 E C -0.981 175.609 176.600 -0.017 0.000 0.959 9 E CA -0.546 55.836 56.400 -0.029 0.000 0.783 9 E CB 0.911 30.588 29.700 -0.039 0.000 1.095 9 E HN 0.649 nan 8.360 nan 0.000 0.399 10 L N 4.059 125.282 121.223 0.001 0.000 2.344 10 L HA 0.475 4.815 4.340 0.000 0.000 0.272 10 L C -0.721 176.152 176.870 0.004 0.000 1.035 10 L CA 0.314 55.159 54.840 0.008 0.000 0.807 10 L CB 1.592 43.666 42.059 0.024 0.000 1.237 10 L HN 0.622 nan 8.230 nan 0.000 0.442 11 D N 0.174 120.577 120.400 0.005 0.000 3.519 11 D HA 0.248 4.888 4.640 0.000 0.000 0.203 11 D C 0.264 176.570 176.300 0.010 0.000 1.117 11 D CA -0.003 53.999 54.000 0.004 0.000 1.295 11 D CB 0.376 41.175 40.800 -0.001 0.000 0.943 11 D HN 0.702 nan 8.370 nan 0.000 0.220 12 E N -0.605 119.601 120.200 0.009 0.000 2.391 12 E HA 0.027 4.377 4.350 0.000 0.000 0.206 12 E C 0.788 177.397 176.600 0.015 0.000 0.851 12 E CA 0.195 56.603 56.400 0.014 0.000 1.059 12 E CB 0.673 30.380 29.700 0.012 0.000 1.065 12 E HN 0.448 nan 8.360 nan 0.000 0.512 13 E N -0.400 119.807 120.200 0.011 0.000 2.467 13 E HA 0.097 4.447 4.350 0.000 0.000 0.213 13 E C 0.055 176.662 176.600 0.010 0.000 0.823 13 E CA -0.059 56.349 56.400 0.012 0.000 1.233 13 E CB 0.560 30.267 29.700 0.011 0.000 1.233 13 E HN -0.027 nan 8.360 nan 0.000 0.585 14 S N 1.061 116.764 115.700 0.005 0.000 2.420 14 S HA 0.474 4.944 4.470 0.000 0.000 0.313 14 S C -0.484 174.115 174.600 -0.002 0.000 1.079 14 S CA -0.928 57.272 58.200 0.000 0.000 1.104 14 S CB 1.097 64.293 63.200 -0.007 0.000 0.969 14 S HN 0.325 nan 8.310 nan 0.000 0.471 15 c N 3.629 122.229 118.600 0.001 0.000 2.281 15 c HA 0.743 5.313 4.570 0.000 0.000 0.325 15 c C 0.429 174.509 174.090 -0.017 0.000 1.282 15 c CA -0.191 56.137 56.329 -0.002 0.000 1.640 15 c CB 0.237 42.755 42.510 0.014 0.000 2.288 15 c HN 0.934 nan 8.230 nan 0.000 0.507 16 S N 4.469 120.145 115.700 -0.040 0.000 2.449 16 S HA 0.698 5.168 4.470 0.000 0.000 0.310 16 S C -0.505 174.022 174.600 -0.122 0.000 1.096 16 S CA -0.407 57.754 58.200 -0.066 0.000 1.095 16 S CB 0.266 63.423 63.200 -0.071 0.000 1.007 16 S HN 0.905 nan 8.310 nan 0.000 0.474 17 c N 4.454 122.947 118.600 -0.177 0.000 2.435 17 c HA 0.679 5.249 4.570 0.000 0.000 0.333 17 c C 0.014 173.816 174.090 -0.479 0.000 1.202 17 c CA -1.034 55.037 56.329 -0.429 0.000 1.830 17 c CB 1.003 43.152 42.510 -0.602 0.000 2.326 17 c HN 0.900 nan 8.230 nan 0.000 0.507 18 N N 0.950 119.265 118.700 -0.642 0.000 2.491 18 N HA 0.470 5.210 4.740 0.000 0.000 0.274 18 N C -1.343 173.829 175.510 -0.565 0.000 1.023 18 N CA -0.558 52.274 53.050 -0.364 0.000 0.902 18 N CB 0.527 38.920 38.487 -0.158 0.000 1.267 18 N HN 0.492 nan 8.380 nan 0.000 0.503 19 F N 1.519 121.413 119.950 -0.093 0.000 2.879 19 F HA 0.227 4.754 4.527 -0.000 0.000 0.354 19 F C 1.704 177.363 175.800 -0.234 0.000 1.291 19 F CA -0.515 57.327 58.000 -0.263 0.000 1.238 19 F CB 0.046 38.782 39.000 -0.441 0.000 1.005 19 F HN 0.494 nan 8.300 nan 0.000 0.508 20 S N -2.701 112.982 115.700 -0.028 0.000 2.470 20 S HA -0.006 4.464 4.470 0.000 0.000 0.225 20 S C 0.478 175.051 174.600 -0.045 0.000 1.006 20 S CA -0.093 58.074 58.200 -0.055 0.000 0.934 20 S CB -0.208 62.981 63.200 -0.017 0.000 0.778 20 S HN 0.157 nan 8.310 nan 0.000 0.517 21 D N 4.008 124.381 120.400 -0.044 0.000 2.548 21 D HA 0.108 4.748 4.640 0.000 0.000 0.231 21 D C -2.651 173.609 176.300 -0.066 0.000 1.142 21 D CA -0.892 53.078 54.000 -0.051 0.000 0.866 21 D CB 0.177 40.944 40.800 -0.055 0.000 1.190 21 D HN 0.146 nan 8.370 nan 0.000 0.469 22 P HA -0.019 nan 4.420 nan 0.000 0.263 22 P C -0.387 176.842 177.300 -0.117 0.000 1.345 22 P CA 0.291 63.345 63.100 -0.076 0.000 1.119 22 P CB -0.090 31.571 31.700 -0.066 0.000 1.363 23 K N 0.473 120.791 120.400 -0.136 0.000 3.096 23 K HA -0.165 4.155 4.320 0.000 0.000 0.266 23 K C -2.166 174.339 176.600 -0.158 0.000 1.043 23 K CA 0.123 56.283 56.287 -0.211 0.000 0.758 23 K CB -1.524 30.705 32.500 -0.452 0.000 1.260 23 K HN 0.435 nan 8.250 nan 0.000 0.481 24 P HA 0.250 nan 4.420 nan 0.000 0.341 24 P C -1.152 175.999 177.300 -0.248 0.000 1.016 24 P CA -0.583 62.431 63.100 -0.144 0.000 0.696 24 P CB 0.387 32.035 31.700 -0.087 0.000 1.504 25 D N -0.840 119.497 120.400 -0.104 0.000 2.914 25 D HA -0.223 4.417 4.640 0.000 0.000 0.214 25 D C 0.336 176.633 176.300 -0.004 0.000 1.202 25 D CA 0.631 54.617 54.000 -0.023 0.000 0.594 25 D CB -1.208 39.612 40.800 0.033 0.000 1.034 25 D HN 0.396 nan 8.370 nan 0.000 0.402 26 W N 0.723 122.009 121.300 -0.023 0.000 2.468 26 W HA -0.192 4.467 4.660 -0.000 0.000 0.262 26 W C 2.724 179.234 176.519 -0.016 0.000 1.241 26 W CA 0.732 57.980 57.345 -0.162 0.000 1.232 26 W CB -0.245 29.095 29.460 -0.200 0.000 1.124 26 W HN 0.110 nan 8.180 nan 0.000 0.597 27 S N 0.230 116.107 115.700 0.294 0.000 2.380 27 S HA -0.209 4.261 4.470 0.000 0.000 0.229 27 S C 1.335 176.162 174.600 0.379 0.000 1.050 27 S CA 1.634 60.027 58.200 0.322 0.000 1.100 27 S CB -0.806 62.533 63.200 0.231 0.000 0.984 27 S HN 0.041 nan 8.310 nan 0.000 0.434 28 S N -0.038 115.852 115.700 0.318 0.000 2.563 28 S HA 0.483 4.953 4.470 0.000 0.000 0.284 28 S C 0.682 175.460 174.600 0.297 0.000 1.331 28 S CA 0.367 58.750 58.200 0.305 0.000 1.047 28 S CB 1.020 64.376 63.200 0.260 0.000 0.859 28 S HN 1.053 nan 8.310 nan 0.000 0.514 29 A N 2.781 125.714 122.820 0.188 0.000 3.567 29 A HA 0.005 4.325 4.320 0.000 0.000 0.204 29 A C 0.937 178.467 177.584 -0.090 0.000 1.299 29 A CA -0.127 51.908 52.037 -0.003 0.000 1.177 29 A CB -1.439 17.407 19.000 -0.257 0.000 0.818 29 A HN 0.631 nan 8.150 nan 0.000 0.393 30 F N 2.418 122.434 119.950 0.110 0.000 2.583 30 F HA -0.003 4.524 4.527 0.000 0.000 0.297 30 F C 1.851 177.700 175.800 0.082 0.000 1.131 30 F CA 1.673 59.730 58.000 0.095 0.000 1.467 30 F CB -0.481 38.580 39.000 0.101 0.000 1.097 30 F HN 0.458 nan 8.300 nan 0.000 0.586 31 N N -1.062 117.764 118.700 0.211 0.000 2.300 31 N HA -0.111 4.629 4.740 0.000 0.000 0.179 31 N C 1.566 177.132 175.510 0.093 0.000 1.016 31 N CA 0.836 53.971 53.050 0.141 0.000 0.876 31 N CB -0.139 38.419 38.487 0.119 0.000 0.979 31 N HN 0.239 nan 8.380 nan 0.000 0.432 32 c N 0.586 119.231 118.600 0.074 0.000 2.467 32 c HA 0.125 4.695 4.570 0.000 0.000 0.279 32 c C 1.128 175.244 174.090 0.043 0.000 1.347 32 c CA -0.817 55.540 56.329 0.047 0.000 1.748 32 c CB -1.016 41.516 42.510 0.037 0.000 1.977 32 c HN 0.414 nan 8.230 nan 0.000 0.501 33 L N 1.695 122.948 121.223 0.050 0.000 2.667 33 L HA 0.267 4.607 4.340 0.000 0.000 0.296 33 L C 1.282 178.188 176.870 0.060 0.000 1.252 33 L CA 1.910 56.786 54.840 0.060 0.000 0.891 33 L CB -0.159 41.968 42.059 0.114 0.000 1.141 33 L HN 0.618 nan 8.230 nan 0.000 0.501 34 G N 2.586 111.416 108.800 0.050 0.000 2.179 34 G HA2 -0.144 3.816 3.960 0.000 0.000 0.260 34 G HA3 -0.144 3.816 3.960 0.000 0.000 0.260 34 G C 0.289 175.211 174.900 0.036 0.000 0.977 34 G CA 0.268 45.395 45.100 0.045 0.000 0.641 34 G HN 1.417 nan 8.290 nan 0.000 0.533 35 A N -0.136 122.704 122.820 0.033 0.000 2.276 35 A HA 0.914 5.234 4.320 0.000 0.000 0.316 35 A C 1.325 178.923 177.584 0.024 0.000 1.229 35 A CA 0.687 52.740 52.037 0.026 0.000 0.851 35 A CB 1.210 20.224 19.000 0.025 0.000 1.165 35 A HN 1.633 nan 8.150 nan 0.000 0.513 36 A N 2.135 124.967 122.820 0.021 0.000 1.933 36 A HA 0.072 4.392 4.320 0.000 0.000 0.218 36 A C 0.370 177.966 177.584 0.020 0.000 1.175 36 A CA 1.417 53.466 52.037 0.021 0.000 0.628 36 A CB -0.210 18.801 19.000 0.019 0.000 0.814 36 A HN 0.716 nan 8.150 nan 0.000 0.444 37 D N -1.669 118.741 120.400 0.017 0.000 2.350 37 D HA 0.599 5.239 4.640 0.000 0.000 0.245 37 D C -1.095 175.213 176.300 0.015 0.000 1.036 37 D CA -0.186 53.823 54.000 0.015 0.000 0.848 37 D CB 2.031 42.837 40.800 0.010 0.000 1.307 37 D HN -0.073 nan 8.370 nan 0.000 0.469 38 V N 1.172 121.097 119.914 0.018 0.000 2.777 38 V HA 0.362 4.482 4.120 0.000 0.000 0.306 38 V C -0.674 175.434 176.094 0.024 0.000 1.112 38 V CA -0.821 61.492 62.300 0.021 0.000 0.917 38 V CB 2.353 34.194 31.823 0.029 0.000 1.018 38 V HN 0.508 nan 8.190 nan 0.000 0.426 39 E N 4.488 124.699 120.200 0.018 0.000 2.222 39 E HA 0.693 5.043 4.350 0.000 0.000 0.267 39 E C -1.841 174.780 176.600 0.037 0.000 0.884 39 E CA -0.714 55.700 56.400 0.024 0.000 0.764 39 E CB 1.949 31.652 29.700 0.005 0.000 1.169 39 E HN 0.656 nan 8.360 nan 0.000 0.413 40 L N 5.063 126.330 121.223 0.074 0.000 2.345 40 L HA 0.375 4.715 4.340 0.000 0.000 0.274 40 L C -1.051 175.895 176.870 0.128 0.000 0.999 40 L CA -1.038 53.871 54.840 0.114 0.000 0.849 40 L CB 0.924 43.110 42.059 0.211 0.000 1.220 40 L HN 0.583 nan 8.230 nan 0.000 0.422 41 Y N 1.674 121.940 120.300 -0.057 0.000 2.320 41 Y HA 0.534 5.084 4.550 -0.000 0.000 0.334 41 Y C 0.890 176.780 175.900 -0.017 0.000 1.055 41 Y CA -0.444 57.625 58.100 -0.052 0.000 1.143 41 Y CB 2.049 40.453 38.460 -0.092 0.000 1.193 41 Y HN 0.544 nan 8.280 nan 0.000 0.477 42 G N 2.166 110.649 108.800 -0.528 0.000 3.324 42 G HA2 0.303 4.263 3.960 0.000 0.000 0.251 42 G HA3 0.303 4.263 3.960 0.000 0.000 0.251 42 G C 1.063 175.631 174.900 -0.553 0.000 1.072 42 G CA -0.018 44.862 45.100 -0.366 0.000 0.787 42 G HN 1.409 nan 8.290 nan 0.000 0.537 43 G N -0.189 107.860 108.800 -1.252 0.000 2.200 43 G HA2 0.096 4.056 3.960 0.000 0.000 0.267 43 G HA3 0.096 4.056 3.960 0.000 0.000 0.267 43 G C 1.378 176.074 174.900 -0.340 0.000 0.993 43 G CA 1.351 45.999 45.100 -0.753 0.000 0.701 43 G HN 1.894 nan 8.290 nan 0.000 0.524 44 G N -1.294 107.306 108.800 -0.333 0.000 2.175 44 G HA2 -0.242 3.718 3.960 0.000 0.000 0.244 44 G HA3 -0.242 3.718 3.960 0.000 0.000 0.244 44 G C 0.464 175.288 174.900 -0.127 0.000 0.982 44 G CA 1.115 46.108 45.100 -0.179 0.000 0.641 44 G HN 1.284 nan 8.290 nan 0.000 0.527 45 R N 0.819 121.242 120.500 -0.129 0.000 2.811 45 R HA 0.438 4.778 4.340 0.000 0.000 0.265 45 R C 0.612 176.889 176.300 -0.037 0.000 1.026 45 R CA 0.732 56.797 56.100 -0.059 0.000 1.142 45 R CB 0.273 30.549 30.300 -0.039 0.000 1.027 45 R HN 0.320 nan 8.270 nan 0.000 0.465 46 S N 2.913 118.622 115.700 0.014 0.000 2.438 46 S HA 0.256 4.726 4.470 0.000 0.000 0.293 46 S C 0.499 175.137 174.600 0.063 0.000 1.141 46 S CA -0.797 57.413 58.200 0.016 0.000 1.080 46 S CB 0.639 63.855 63.200 0.026 0.000 0.978 46 S HN 0.607 nan 8.310 nan 0.000 0.479 47 L N 4.905 126.095 121.223 -0.055 0.000 2.728 47 L HA 0.276 4.616 4.340 0.000 0.000 0.235 47 L C 1.612 178.304 176.870 -0.297 0.000 1.197 47 L CA 0.043 54.745 54.840 -0.229 0.000 0.992 47 L CB -0.152 41.790 42.059 -0.194 0.000 1.263 47 L HN 0.726 nan 8.230 nan 0.000 0.484 48 E N 0.089 120.221 120.200 -0.113 0.000 2.338 48 E HA -0.208 4.142 4.350 0.000 0.000 0.197 48 E C 1.623 178.200 176.600 -0.037 0.000 1.007 48 E CA 1.082 57.438 56.400 -0.073 0.000 0.849 48 E CB 0.017 29.710 29.700 -0.010 0.000 0.774 48 E HN 0.711 nan 8.360 nan 0.000 0.506 49 Y N -0.848 119.451 120.300 -0.003 0.000 2.516 49 Y HA 0.028 4.578 4.550 0.000 0.000 0.291 49 Y C 1.711 177.612 175.900 0.001 0.000 1.131 49 Y CA 0.137 58.240 58.100 0.004 0.000 1.281 49 Y CB -0.412 38.058 38.460 0.018 0.000 1.013 49 Y HN -0.136 nan 8.280 nan 0.000 0.554 50 L N 0.782 121.731 121.223 -0.457 0.000 2.353 50 L HA -0.127 4.213 4.340 0.000 0.000 0.220 50 L C 2.129 178.910 176.870 -0.150 0.000 1.133 50 L CA 1.132 55.777 54.840 -0.326 0.000 0.798 50 L CB -0.770 41.023 42.059 -0.444 0.000 0.922 50 L HN 0.395 nan 8.230 nan 0.000 0.445 51 L N -0.998 120.165 121.223 -0.100 0.000 2.141 51 L HA -0.179 4.161 4.340 0.000 0.000 0.209 51 L C 2.175 179.033 176.870 -0.020 0.000 1.094 51 L CA 1.168 55.974 54.840 -0.057 0.000 0.763 51 L CB -0.437 41.598 42.059 -0.039 0.000 0.908 51 L HN 0.244 nan 8.230 nan 0.000 0.437 52 K N -0.468 119.938 120.400 0.010 0.000 2.418 52 K HA 0.026 4.346 4.320 0.000 0.000 0.195 52 K C 2.019 178.634 176.600 0.025 0.000 1.035 52 K CA 0.356 56.657 56.287 0.025 0.000 1.003 52 K CB 0.240 32.767 32.500 0.045 0.000 0.793 52 K HN 0.284 nan 8.250 nan 0.000 0.494 53 R N 0.209 120.720 120.500 0.020 0.000 2.123 53 R HA 0.125 4.465 4.340 0.000 0.000 0.209 53 R C 0.429 176.715 176.300 -0.023 0.000 1.078 53 R CA 0.308 56.417 56.100 0.016 0.000 1.028 53 R CB 0.438 30.767 30.300 0.048 0.000 0.939 53 R HN -0.104 nan 8.270 nan 0.000 0.463 54 V N 2.044 121.921 119.914 -0.062 0.000 2.532 54 V HA 0.118 4.238 4.120 0.000 0.000 0.295 54 V C -0.272 175.789 176.094 -0.054 0.000 1.041 54 V CA -0.869 61.383 62.300 -0.081 0.000 0.926 54 V CB 1.867 33.600 31.823 -0.151 0.000 0.992 54 V HN 0.104 nan 8.190 nan 0.000 0.457 55 D N 2.665 123.043 120.400 -0.037 0.000 2.411 55 D HA 0.117 4.757 4.640 0.000 0.000 0.225 55 D C 1.227 177.518 176.300 -0.016 0.000 1.156 55 D CA -0.130 53.861 54.000 -0.015 0.000 0.874 55 D CB 1.534 42.335 40.800 0.000 0.000 1.034 55 D HN 0.651 nan 8.370 nan 0.000 0.502 56 T N 2.677 117.223 114.554 -0.014 0.000 2.836 56 T HA -0.245 4.105 4.350 0.000 0.000 0.268 56 T C 1.372 176.088 174.700 0.025 0.000 1.080 56 T CA 1.471 63.569 62.100 -0.004 0.000 1.128 56 T CB 0.210 69.089 68.868 0.018 0.000 0.839 56 T HN 0.391 nan 8.240 nan 0.000 0.507 57 E N 0.648 120.866 120.200 0.031 0.000 2.340 57 E HA 0.433 4.783 4.350 0.000 0.000 0.198 57 E C 0.911 177.532 176.600 0.036 0.000 0.961 57 E CA 0.200 56.627 56.400 0.045 0.000 0.905 57 E CB -0.192 29.536 29.700 0.047 0.000 0.884 57 E HN 0.441 nan 8.360 nan 0.000 0.491 58 A N 1.568 124.402 122.820 0.024 0.000 2.616 58 A HA -0.121 4.199 4.320 0.000 0.000 0.234 58 A C 0.242 177.848 177.584 0.036 0.000 1.024 58 A CA 0.826 52.879 52.037 0.027 0.000 0.758 58 A CB -0.124 18.889 19.000 0.022 0.000 0.939 58 A HN 0.256 nan 8.150 nan 0.000 0.510 59 D N 3.031 123.456 120.400 0.041 0.000 2.365 59 D HA 0.186 4.826 4.640 0.000 0.000 0.237 59 D C 1.059 177.400 176.300 0.069 0.000 1.190 59 D CA -0.341 53.688 54.000 0.049 0.000 0.867 59 D CB 0.460 41.283 40.800 0.039 0.000 1.050 59 D HN 0.584 nan 8.370 nan 0.000 0.491 60 L N 2.269 123.547 121.223 0.092 0.000 3.566 60 L HA 0.189 4.529 4.340 0.000 0.000 0.256 60 L C 1.377 178.343 176.870 0.161 0.000 1.404 60 L CA -0.356 54.588 54.840 0.174 0.000 1.080 60 L CB -0.974 41.199 42.059 0.189 0.000 1.522 60 L HN 0.325 nan 8.230 nan 0.000 0.430 61 G N 1.065 109.913 108.800 0.079 0.000 2.556 61 G HA2 -0.408 3.552 3.960 0.000 0.000 0.220 61 G HA3 -0.408 3.552 3.960 0.000 0.000 0.220 61 G C 1.292 176.172 174.900 -0.033 0.000 1.156 61 G CA 1.162 46.278 45.100 0.026 0.000 0.766 61 G HN 0.695 nan 8.290 nan 0.000 0.583 62 Q N -0.815 118.913 119.800 -0.119 0.000 2.291 62 Q HA 0.002 4.342 4.340 0.000 0.000 0.206 62 Q C 1.458 177.093 176.000 -0.609 0.000 0.976 62 Q CA 1.144 56.699 55.803 -0.413 0.000 0.875 62 Q CB -0.106 28.254 28.738 -0.630 0.000 0.927 62 Q HN 0.615 nan 8.270 nan 0.000 0.450 63 F N -2.520 117.461 119.950 0.051 0.000 2.728 63 F HA 0.243 4.770 4.527 -0.000 0.000 0.314 63 F C 1.891 177.717 175.800 0.043 0.000 1.094 63 F CA -0.028 58.012 58.000 0.067 0.000 1.217 63 F CB 0.028 39.067 39.000 0.065 0.000 1.056 63 F HN -0.108 nan 8.300 nan 0.000 0.577 64 T N 0.585 115.242 114.554 0.171 0.000 2.624 64 T HA -0.289 4.061 4.350 0.000 0.000 0.266 64 T C 1.266 176.021 174.700 0.091 0.000 1.050 64 T CA 2.492 64.658 62.100 0.110 0.000 1.163 64 T CB -0.408 68.500 68.868 0.068 0.000 0.861 64 T HN 0.191 nan 8.240 nan 0.000 0.443 65 D N 0.538 120.983 120.400 0.074 0.000 2.117 65 D HA -0.010 4.630 4.640 0.000 0.000 0.197 65 D C 2.048 178.399 176.300 0.085 0.000 0.987 65 D CA 0.694 54.732 54.000 0.064 0.000 0.829 65 D CB -0.446 40.380 40.800 0.044 0.000 0.961 65 D HN 0.397 nan 8.370 nan 0.000 0.460 66 I N 0.630 121.275 120.570 0.125 0.000 2.127 66 I HA -0.247 3.923 4.170 0.000 0.000 0.241 66 I C 2.001 178.182 176.117 0.107 0.000 1.075 66 I CA 0.679 62.068 61.300 0.149 0.000 1.334 66 I CB -0.243 37.910 38.000 0.255 0.000 1.040 66 I HN 0.032 nan 8.210 nan 0.000 0.405 67 I N 0.859 121.492 120.570 0.105 0.000 2.361 67 I HA -0.255 3.915 4.170 0.000 0.000 0.251 67 I C 2.278 178.427 176.117 0.053 0.000 1.133 67 I CA 1.681 63.018 61.300 0.062 0.000 1.413 67 I CB -1.172 36.862 38.000 0.058 0.000 1.073 67 I HN 0.299 nan 8.210 nan 0.000 0.424 68 K N 0.190 120.625 120.400 0.059 0.000 2.366 68 K HA 0.040 4.360 4.320 0.000 0.000 0.198 68 K C 1.679 178.306 176.600 0.046 0.000 1.044 68 K CA 0.653 56.969 56.287 0.048 0.000 0.973 68 K CB 0.157 32.684 32.500 0.045 0.000 0.767 68 K HN 0.194 nan 8.250 nan 0.000 0.475 69 S N 0.565 116.297 115.700 0.053 0.000 2.539 69 S HA 0.186 4.656 4.470 0.000 0.000 0.221 69 S C 0.473 175.103 174.600 0.049 0.000 0.987 69 S CA -0.370 57.860 58.200 0.050 0.000 0.929 69 S CB 0.238 63.472 63.200 0.056 0.000 0.832 69 S HN 0.120 nan 8.310 nan 0.000 0.492 70 L N 1.976 123.227 121.223 0.047 0.000 2.543 70 L HA 0.053 4.393 4.340 0.000 0.000 0.285 70 L C 1.104 177.995 176.870 0.036 0.000 1.236 70 L CA -0.020 54.844 54.840 0.040 0.000 0.871 70 L CB 0.246 42.322 42.059 0.028 0.000 1.121 70 L HN 0.137 nan 8.230 nan 0.000 0.501 71 S N 2.063 117.784 115.700 0.035 0.000 2.593 71 S HA 0.057 4.527 4.470 0.000 0.000 0.217 71 S C 0.367 174.984 174.600 0.028 0.000 0.966 71 S CA -0.444 57.775 58.200 0.031 0.000 0.914 71 S CB -0.213 63.005 63.200 0.031 0.000 0.776 71 S HN 0.398 nan 8.310 nan 0.000 0.523 72 L N 2.841 124.080 121.223 0.027 0.000 2.667 72 L HA -0.043 4.297 4.340 0.000 0.000 0.278 72 L C 0.787 177.673 176.870 0.027 0.000 1.217 72 L CA 1.083 55.938 54.840 0.025 0.000 0.935 72 L CB 0.252 42.324 42.059 0.022 0.000 1.193 72 L HN -0.027 nan 8.230 nan 0.000 0.493 73 K N 4.600 125.016 120.400 0.027 0.000 2.493 73 K HA 0.263 4.583 4.320 0.000 0.000 0.201 73 K C -0.098 176.520 176.600 0.031 0.000 1.355 73 K CA -0.063 56.241 56.287 0.029 0.000 0.953 73 K CB 0.819 33.335 32.500 0.027 0.000 1.316 73 K HN 0.533 nan 8.250 nan 0.000 0.522 74 R N 1.340 121.857 120.500 0.028 0.000 2.439 74 R HA 0.415 4.755 4.340 0.000 0.000 0.310 74 R C -1.362 174.955 176.300 0.028 0.000 0.955 74 R CA -0.617 55.500 56.100 0.029 0.000 0.853 74 R CB 1.809 32.124 30.300 0.024 0.000 1.171 74 R HN -0.078 nan 8.270 nan 0.000 0.449 75 L N 1.319 122.561 121.223 0.032 0.000 2.365 75 L HA 0.562 4.902 4.340 0.000 0.000 0.273 75 L C -0.956 175.933 176.870 0.032 0.000 1.000 75 L CA 0.014 54.873 54.840 0.031 0.000 0.819 75 L CB 2.600 44.677 42.059 0.031 0.000 1.284 75 L HN 0.521 nan 8.230 nan 0.000 0.418 76 T N 3.661 118.233 114.554 0.031 0.000 2.861 76 T HA 0.705 5.055 4.350 0.000 0.000 0.287 76 T C -1.271 173.449 174.700 0.034 0.000 1.003 76 T CA -0.430 61.688 62.100 0.030 0.000 0.977 76 T CB 1.749 70.632 68.868 0.026 0.000 0.996 76 T HN 0.330 nan 8.240 nan 0.000 0.448 77 V N 4.734 124.662 119.914 0.024 0.000 2.482 77 V HA 0.668 4.788 4.120 0.000 0.000 0.295 77 V C -0.154 175.941 176.094 0.001 0.000 1.026 77 V CA -0.934 61.378 62.300 0.019 0.000 0.856 77 V CB 1.440 33.259 31.823 -0.007 0.000 1.001 77 V HN 0.890 nan 8.190 nan 0.000 0.424 78 R N 3.706 124.219 120.500 0.022 0.000 2.808 78 R HA 0.860 5.200 4.340 0.000 0.000 0.272 78 R C -0.248 176.013 176.300 -0.064 0.000 0.995 78 R CA -0.238 55.868 56.100 0.009 0.000 0.917 78 R CB 2.101 32.452 30.300 0.084 0.000 1.217 78 R HN 1.608 nan 8.270 nan 0.000 0.471 79 A N 0.191 122.952 122.820 -0.097 0.000 1.977 79 A HA 0.212 4.532 4.320 0.000 0.000 0.256 79 A C -0.202 177.228 177.584 -0.256 0.000 1.365 79 A CA 0.711 52.630 52.037 -0.197 0.000 0.721 79 A CB -1.811 16.996 19.000 -0.321 0.000 1.192 79 A HN 1.848 nan 8.150 nan 0.000 0.289 80 A N 1.316 124.024 122.820 -0.186 0.000 2.567 80 A HA 0.817 5.137 4.320 0.000 0.000 0.291 80 A C -0.307 177.181 177.584 -0.159 0.000 1.048 80 A CA 0.107 52.045 52.037 -0.166 0.000 0.661 80 A CB 0.771 19.687 19.000 -0.140 0.000 1.288 80 A HN 1.762 nan 8.150 nan 0.000 0.424 81 R N 1.453 121.871 120.500 -0.137 0.000 2.275 81 R HA 0.667 5.007 4.340 0.000 0.000 0.326 81 R C -1.642 174.571 176.300 -0.145 0.000 0.973 81 R CA -0.319 55.696 56.100 -0.141 0.000 0.854 81 R CB 0.180 30.418 30.300 -0.104 0.000 1.156 81 R HN 0.626 nan 8.270 nan 0.000 0.487 82 I N 6.453 126.911 120.570 -0.185 0.000 2.406 82 I HA 0.406 4.576 4.170 0.000 0.000 0.290 82 I C -2.082 173.915 176.117 -0.200 0.000 0.999 82 I CA -2.690 58.494 61.300 -0.194 0.000 1.124 82 I CB 2.317 40.186 38.000 -0.218 0.000 1.289 82 I HN 0.424 nan 8.210 nan 0.000 0.441 83 P HA 0.034 nan 4.420 nan 0.000 0.276 83 P C 0.672 177.870 177.300 -0.169 0.000 1.230 83 P CA 0.030 63.048 63.100 -0.137 0.000 0.776 83 P CB 1.616 33.255 31.700 -0.101 0.000 0.888 84 S N 4.056 119.675 115.700 -0.136 0.000 2.407 84 S HA -0.297 4.173 4.470 0.000 0.000 0.244 84 S C 1.887 176.377 174.600 -0.184 0.000 1.077 84 S CA 1.770 59.866 58.200 -0.173 0.000 1.159 84 S CB -0.587 62.651 63.200 0.064 0.000 1.045 84 S HN 0.475 nan 8.310 nan 0.000 0.438 85 R N 0.031 120.503 120.500 -0.047 0.000 2.133 85 R HA -0.124 4.216 4.340 0.000 0.000 0.247 85 R C 2.263 178.497 176.300 -0.111 0.000 1.151 85 R CA 1.870 57.956 56.100 -0.023 0.000 0.971 85 R CB -0.478 29.820 30.300 -0.003 0.000 0.866 85 R HN 0.468 nan 8.270 nan 0.000 0.447 86 I N 0.345 120.815 120.570 -0.168 0.000 2.233 86 I HA -0.198 3.972 4.170 0.000 0.000 0.243 86 I C 2.386 178.352 176.117 -0.253 0.000 1.093 86 I CA 0.847 62.026 61.300 -0.202 0.000 1.380 86 I CB -1.029 36.840 38.000 -0.217 0.000 1.067 86 I HN 0.173 nan 8.210 nan 0.000 0.413 87 L N 0.882 121.899 121.223 -0.344 0.000 2.012 87 L HA -0.171 4.169 4.340 0.000 0.000 0.210 87 L C 2.411 179.013 176.870 -0.446 0.000 1.073 87 L CA 2.019 56.603 54.840 -0.427 0.000 0.748 87 L CB -0.703 41.002 42.059 -0.591 0.000 0.891 87 L HN 0.029 nan 8.230 nan 0.000 0.431 88 F N -0.765 118.946 119.950 -0.397 0.000 2.325 88 F HA 0.004 4.531 4.527 -0.000 0.000 0.299 88 F C 2.371 177.827 175.800 -0.573 0.000 1.090 88 F CA 0.471 58.005 58.000 -0.776 0.000 1.392 88 F CB -0.858 37.236 39.000 -1.510 0.000 1.053 88 F HN 0.226 nan 8.300 nan 0.000 0.521 89 G N 0.259 108.942 108.800 -0.195 0.000 2.446 89 G HA2 -0.269 3.691 3.960 0.000 0.000 0.217 89 G HA3 -0.269 3.691 3.960 0.000 0.000 0.217 89 G C 1.880 176.730 174.900 -0.084 0.000 1.168 89 G CA 0.883 45.923 45.100 -0.099 0.000 0.771 89 G HN 0.408 nan 8.290 nan 0.000 0.551 90 A N 0.381 123.125 122.820 -0.126 0.000 1.933 90 A HA 0.111 4.431 4.320 0.000 0.000 0.218 90 A C 2.438 179.995 177.584 -0.044 0.000 1.175 90 A CA 1.212 53.187 52.037 -0.104 0.000 0.628 90 A CB -0.418 18.500 19.000 -0.137 0.000 0.814 90 A HN 0.356 nan 8.150 nan 0.000 0.444 91 L N -1.112 120.091 121.223 -0.033 0.000 2.042 91 L HA -0.223 4.117 4.340 0.000 0.000 0.210 91 L C 2.854 179.790 176.870 0.109 0.000 1.076 91 L CA 1.950 56.822 54.840 0.053 0.000 0.749 91 L CB -0.416 41.705 42.059 0.105 0.000 0.893 91 L HN 0.516 nan 8.230 nan 0.000 0.432 92 R N -0.387 120.189 120.500 0.126 0.000 2.083 92 R HA -0.165 4.175 4.340 0.000 0.000 0.237 92 R C 2.178 178.545 176.300 0.110 0.000 1.137 92 R CA 1.763 57.979 56.100 0.193 0.000 0.951 92 R CB -0.233 30.208 30.300 0.235 0.000 0.851 92 R HN 0.136 nan 8.270 nan 0.000 0.434 93 V N 1.372 121.322 119.914 0.059 0.000 2.261 93 V HA -0.259 3.861 4.120 0.000 0.000 0.246 93 V C 2.335 178.449 176.094 0.034 0.000 1.047 93 V CA 1.863 64.183 62.300 0.033 0.000 1.015 93 V CB -0.428 31.388 31.823 -0.012 0.000 0.642 93 V HN 0.362 nan 8.190 nan 0.000 0.446 94 L N 0.608 121.848 121.223 0.028 0.000 2.353 94 L HA -0.085 4.255 4.340 0.000 0.000 0.220 94 L C 2.561 179.462 176.870 0.051 0.000 1.133 94 L CA 1.214 56.073 54.840 0.031 0.000 0.798 94 L CB -1.090 40.985 42.059 0.027 0.000 0.922 94 L HN 0.492 nan 8.230 nan 0.000 0.445 95 G N 1.474 110.315 108.800 0.068 0.000 2.475 95 G HA2 -0.282 3.678 3.960 0.000 0.000 0.220 95 G HA3 -0.282 3.678 3.960 0.000 0.000 0.220 95 G C 1.443 176.378 174.900 0.057 0.000 1.125 95 G CA 1.138 46.283 45.100 0.074 0.000 0.755 95 G HN 0.650 nan 8.290 nan 0.000 0.565 96 I N -0.075 120.526 120.570 0.052 0.000 3.684 96 I HA 0.284 4.454 4.170 0.000 0.000 0.304 96 I C 1.275 177.417 176.117 0.041 0.000 1.278 96 I CA 0.138 61.465 61.300 0.045 0.000 1.272 96 I CB -0.021 38.006 38.000 0.045 0.000 1.029 96 I HN 0.144 nan 8.210 nan 0.000 0.458 97 S N 0.797 116.522 115.700 0.041 0.000 2.713 97 S HA 0.571 5.041 4.470 0.000 0.000 0.277 97 S C 1.021 175.644 174.600 0.038 0.000 1.168 97 S CA -0.072 58.151 58.200 0.037 0.000 0.994 97 S CB 1.192 64.412 63.200 0.032 0.000 1.054 97 S HN 0.263 nan 8.310 nan 0.000 0.555 98 G N -0.172 108.650 108.800 0.036 0.000 3.609 98 G HA2 0.327 4.287 3.960 0.000 0.000 0.280 98 G HA3 0.327 4.287 3.960 0.000 0.000 0.280 98 G C -0.018 174.904 174.900 0.037 0.000 1.155 98 G CA -0.424 44.698 45.100 0.035 0.000 0.876 98 G HN 0.639 nan 8.290 nan 0.000 0.535 99 L N 0.390 121.636 121.223 0.039 0.000 2.584 99 L HA 0.125 4.465 4.340 0.000 0.000 0.272 99 L C 1.192 178.090 176.870 0.047 0.000 1.195 99 L CA 0.693 55.558 54.840 0.041 0.000 0.920 99 L CB 0.547 42.632 42.059 0.043 0.000 1.173 99 L HN 0.270 nan 8.230 nan 0.000 0.489 100 Q N 2.921 122.748 119.800 0.044 0.000 2.394 100 Q HA 0.217 4.557 4.340 0.000 0.000 0.218 100 Q C -0.431 175.600 176.000 0.053 0.000 0.907 100 Q CA 0.555 56.386 55.803 0.047 0.000 0.919 100 Q CB 0.583 29.345 28.738 0.040 0.000 1.051 100 Q HN 0.730 nan 8.270 nan 0.000 0.538 101 E N 0.593 120.823 120.200 0.050 0.000 2.272 101 E HA 0.480 4.830 4.350 0.000 0.000 0.269 101 E C -1.705 174.928 176.600 0.056 0.000 0.877 101 E CA -0.654 55.779 56.400 0.054 0.000 0.755 101 E CB 2.555 32.281 29.700 0.044 0.000 1.192 101 E HN -0.109 nan 8.360 nan 0.000 0.422 102 L N 1.441 122.705 121.223 0.067 0.000 2.385 102 L HA 0.522 4.862 4.340 0.000 0.000 0.273 102 L C -1.262 175.650 176.870 0.070 0.000 0.990 102 L CA -0.009 54.872 54.840 0.069 0.000 0.821 102 L CB 2.324 44.435 42.059 0.087 0.000 1.279 102 L HN 0.493 nan 8.230 nan 0.000 0.412 103 T N 6.155 120.741 114.554 0.054 0.000 2.890 103 T HA 0.602 4.952 4.350 0.000 0.000 0.295 103 T C -0.716 174.004 174.700 0.034 0.000 0.993 103 T CA -0.272 61.857 62.100 0.048 0.000 0.979 103 T CB 0.714 69.603 68.868 0.036 0.000 0.967 103 T HN 0.414 nan 8.240 nan 0.000 0.441 104 L N 3.202 124.445 121.223 0.033 0.000 2.329 104 L HA 0.755 5.095 4.340 0.000 0.000 0.279 104 L C 0.019 176.872 176.870 -0.028 0.000 1.014 104 L CA -0.725 54.109 54.840 -0.011 0.000 0.814 104 L CB 1.818 43.864 42.059 -0.022 0.000 1.257 104 L HN 0.621 nan 8.230 nan 0.000 0.424 105 E N 3.742 123.910 120.200 -0.052 0.000 2.321 105 E HA 0.234 4.584 4.350 0.000 0.000 0.281 105 E C -1.161 175.399 176.600 -0.068 0.000 0.910 105 E CA -0.648 55.722 56.400 -0.050 0.000 0.770 105 E CB 1.266 30.958 29.700 -0.013 0.000 1.225 105 E HN 0.656 nan 8.360 nan 0.000 0.417 106 N N 2.801 121.450 118.700 -0.086 0.000 2.726 106 N HA -0.159 4.581 4.740 0.000 0.000 0.253 106 N C -1.150 174.277 175.510 -0.139 0.000 1.059 106 N CA 1.095 54.090 53.050 -0.091 0.000 0.701 106 N CB -1.263 37.198 38.487 -0.043 0.000 0.899 106 N HN 0.495 nan 8.380 nan 0.000 0.548 107 L N -0.231 120.870 121.223 -0.205 0.000 2.323 107 L HA 0.514 4.854 4.340 0.000 0.000 0.265 107 L C 0.628 177.308 176.870 -0.316 0.000 1.012 107 L CA -0.676 54.007 54.840 -0.262 0.000 0.820 107 L CB 2.282 44.145 42.059 -0.326 0.000 1.334 107 L HN 0.096 nan 8.230 nan 0.000 0.427 108 E N 1.589 121.611 120.200 -0.297 0.000 2.593 108 E HA 0.317 4.667 4.350 0.000 0.000 0.232 108 E C -1.493 174.920 176.600 -0.313 0.000 1.026 108 E CA -0.506 55.721 56.400 -0.289 0.000 0.772 108 E CB 1.343 30.926 29.700 -0.194 0.000 1.310 108 E HN 0.344 nan 8.360 nan 0.000 0.413 109 V N 3.801 123.441 119.914 -0.457 0.000 2.479 109 V HA 0.172 4.292 4.120 0.000 0.000 0.281 109 V C 0.652 176.630 176.094 -0.194 0.000 1.031 109 V CA 0.219 62.280 62.300 -0.399 0.000 1.038 109 V CB 0.574 32.007 31.823 -0.650 0.000 0.981 109 V HN 0.728 nan 8.190 nan 0.000 0.478 110 T N 1.763 116.240 114.554 -0.129 0.000 2.924 110 T HA 0.847 5.197 4.350 0.000 0.000 0.291 110 T C 0.213 174.909 174.700 -0.006 0.000 1.045 110 T CA 0.042 62.110 62.100 -0.054 0.000 1.015 110 T CB 1.750 70.580 68.868 -0.064 0.000 1.103 110 T HN 1.816 nan 8.240 nan 0.000 0.496 111 G N 1.245 110.062 108.800 0.028 0.000 2.796 111 G HA2 0.194 4.154 3.960 0.000 0.000 0.226 111 G HA3 0.194 4.154 3.960 0.000 0.000 0.226 111 G C -0.126 174.834 174.900 0.099 0.000 1.381 111 G CA -0.170 44.960 45.100 0.051 0.000 0.867 111 G HN 1.970 nan 8.290 nan 0.000 0.552 112 T N -2.203 112.416 114.554 0.109 0.000 2.942 112 T HA 0.989 5.339 4.350 0.000 0.000 0.289 112 T C 0.046 174.846 174.700 0.166 0.000 1.044 112 T CA 0.433 62.627 62.100 0.155 0.000 1.023 112 T CB 2.113 71.060 68.868 0.132 0.000 1.123 112 T HN 2.464 nan 8.240 nan 0.000 0.512 113 A N 1.982 124.939 122.820 0.229 0.000 2.449 113 A HA 0.824 5.144 4.320 0.000 0.000 0.302 113 A C -2.716 175.008 177.584 0.234 0.000 1.048 113 A CA -1.745 50.443 52.037 0.251 0.000 0.708 113 A CB 0.716 19.949 19.000 0.387 0.000 1.274 113 A HN 0.811 nan 8.150 nan 0.000 0.410 114 P HA 0.359 nan 4.420 nan 0.000 0.271 114 P C -2.694 174.696 177.300 0.149 0.000 1.216 114 P CA -0.750 62.434 63.100 0.139 0.000 0.776 114 P CB -0.220 31.543 31.700 0.106 0.000 0.881 115 P HA 0.130 nan 4.420 nan 0.000 0.269 115 P C -2.102 175.071 177.300 -0.212 0.000 1.209 115 P CA -0.805 62.232 63.100 -0.106 0.000 0.776 115 P CB -0.807 30.815 31.700 -0.130 0.000 0.876 116 P HA 0.048 nan 4.420 nan 0.000 0.271 116 P C 0.827 177.915 177.300 -0.354 0.000 1.220 116 P CA 0.140 62.862 63.100 -0.629 0.000 0.768 116 P CB 0.821 31.694 31.700 -1.378 0.000 0.848 117 L N 2.067 123.169 121.223 -0.202 0.000 1.997 117 L HA -0.172 4.168 4.340 0.000 0.000 0.216 117 L C 1.606 178.380 176.870 -0.160 0.000 1.074 117 L CA 1.419 56.176 54.840 -0.138 0.000 0.763 117 L CB -0.815 41.196 42.059 -0.079 0.000 0.890 117 L HN 0.428 nan 8.230 nan 0.000 0.434 118 L N -1.278 119.841 121.223 -0.173 0.000 2.544 118 L HA 0.457 4.797 4.340 0.000 0.000 0.256 118 L C -0.243 176.494 176.870 -0.221 0.000 1.097 118 L CA -0.561 54.184 54.840 -0.159 0.000 0.812 118 L CB 0.253 42.249 42.059 -0.106 0.000 1.440 118 L HN 0.108 nan 8.230 nan 0.000 0.496 119 E N -0.253 119.843 120.200 -0.173 0.000 2.212 119 E HA 0.588 4.938 4.350 0.000 0.000 0.268 119 E C -0.278 176.239 176.600 -0.139 0.000 0.902 119 E CA -0.458 55.828 56.400 -0.190 0.000 0.779 119 E CB 1.695 31.299 29.700 -0.161 0.000 1.172 119 E HN 0.953 nan 8.360 nan 0.000 0.409 120 A N 2.062 124.795 122.820 -0.144 0.000 2.876 120 A HA -0.164 4.156 4.320 0.000 0.000 0.287 120 A C 0.459 178.032 177.584 -0.018 0.000 1.455 120 A CA 1.156 53.151 52.037 -0.070 0.000 0.744 120 A CB -2.243 16.725 19.000 -0.054 0.000 1.041 120 A HN 0.493 nan 8.150 nan 0.000 0.500 121 T N -0.091 114.459 114.554 -0.007 0.000 3.281 121 T HA 0.586 4.936 4.350 0.000 0.000 0.359 121 T C 0.435 175.253 174.700 0.196 0.000 1.459 121 T CA 1.037 63.183 62.100 0.078 0.000 1.114 121 T CB -0.618 68.295 68.868 0.074 0.000 1.162 121 T HN 2.094 nan 8.240 nan 0.000 0.665 122 G N 4.213 113.104 108.800 0.151 0.000 2.559 122 G HA2 0.592 4.552 3.960 0.000 0.000 0.291 122 G HA3 0.592 4.552 3.960 0.000 0.000 0.291 122 G C -3.393 171.579 174.900 0.120 0.000 1.424 122 G CA -1.130 44.076 45.100 0.177 0.000 0.786 122 G HN 0.277 nan 8.290 nan 0.000 0.485 123 P HA 0.158 nan 4.420 nan 0.000 0.268 123 P C -0.728 176.622 177.300 0.083 0.000 1.208 123 P CA -0.026 63.126 63.100 0.086 0.000 0.777 123 P CB 0.683 32.433 31.700 0.083 0.000 0.875 124 D N 2.618 123.058 120.400 0.067 0.000 2.558 124 D HA 0.129 4.769 4.640 0.000 0.000 0.221 124 D C -0.289 176.050 176.300 0.066 0.000 1.143 124 D CA 0.036 54.073 54.000 0.062 0.000 1.010 124 D CB -0.734 40.096 40.800 0.049 0.000 1.068 124 D HN 0.193 nan 8.370 nan 0.000 0.511 125 L N 2.311 123.582 121.223 0.079 0.000 2.417 125 L HA 0.231 4.571 4.340 0.000 0.000 0.268 125 L C 1.493 178.410 176.870 0.078 0.000 1.158 125 L CA -0.496 54.393 54.840 0.082 0.000 0.819 125 L CB 0.634 42.753 42.059 0.101 0.000 1.112 125 L HN 0.189 nan 8.230 nan 0.000 0.458 126 N N 1.744 120.486 118.700 0.069 0.000 2.407 126 N HA 0.327 5.067 4.740 0.000 0.000 0.182 126 N C -0.173 175.378 175.510 0.067 0.000 1.079 126 N CA 0.546 53.635 53.050 0.064 0.000 0.882 126 N CB 0.894 39.411 38.487 0.051 0.000 1.106 126 N HN 0.395 nan 8.380 nan 0.000 0.461 127 I N 1.091 121.702 120.570 0.069 0.000 2.569 127 I HA 0.298 4.468 4.170 0.000 0.000 0.290 127 I C -1.486 174.681 176.117 0.083 0.000 1.088 127 I CA -0.928 60.413 61.300 0.068 0.000 1.047 127 I CB 2.853 40.885 38.000 0.054 0.000 1.237 127 I HN -0.214 nan 8.210 nan 0.000 0.421 128 L N 7.223 128.503 121.223 0.095 0.000 2.376 128 L HA 0.589 4.929 4.340 0.000 0.000 0.275 128 L C -1.318 175.620 176.870 0.114 0.000 0.987 128 L CA -0.074 54.838 54.840 0.120 0.000 0.828 128 L CB 1.422 43.577 42.059 0.161 0.000 1.249 128 L HN 0.467 nan 8.230 nan 0.000 0.409 129 N N 6.064 124.827 118.700 0.106 0.000 2.342 129 N HA 0.628 5.368 4.740 0.000 0.000 0.293 129 N C -1.473 174.103 175.510 0.110 0.000 1.026 129 N CA -0.315 52.792 53.050 0.096 0.000 0.857 129 N CB 2.539 41.064 38.487 0.063 0.000 1.256 129 N HN 0.531 nan 8.380 nan 0.000 0.484 130 L N 1.422 122.719 121.223 0.123 0.000 2.385 130 L HA 0.566 4.906 4.340 0.000 0.000 0.273 130 L C 0.002 176.913 176.870 0.070 0.000 0.990 130 L CA -0.657 54.252 54.840 0.115 0.000 0.821 130 L CB 2.396 44.575 42.059 0.200 0.000 1.279 130 L HN 0.327 nan 8.230 nan 0.000 0.412 131 R N 3.058 123.572 120.500 0.023 0.000 2.510 131 R HA 0.267 4.607 4.340 0.000 0.000 0.294 131 R C -0.386 175.897 176.300 -0.028 0.000 1.056 131 R CA -0.540 55.564 56.100 0.007 0.000 0.918 131 R CB 0.910 31.212 30.300 0.004 0.000 1.187 131 R HN 0.711 nan 8.270 nan 0.000 0.437 132 N N 2.246 120.929 118.700 -0.029 0.000 2.727 132 N HA -0.155 4.585 4.740 0.000 0.000 0.251 132 N C -1.934 173.503 175.510 -0.121 0.000 1.040 132 N CA 0.902 53.920 53.050 -0.054 0.000 0.712 132 N CB -0.547 37.915 38.487 -0.042 0.000 0.912 132 N HN 0.269 nan 8.380 nan 0.000 0.545 133 V N 1.015 120.828 119.914 -0.169 0.000 2.398 133 V HA 0.637 4.757 4.120 0.000 0.000 0.286 133 V C 0.521 176.336 176.094 -0.464 0.000 1.026 133 V CA -0.166 61.920 62.300 -0.358 0.000 0.868 133 V CB 1.698 33.282 31.823 -0.398 0.000 0.982 133 V HN 0.523 nan 8.190 nan 0.000 0.443 134 S N 3.336 118.703 115.700 -0.554 0.000 2.593 134 S HA 0.817 5.287 4.470 0.000 0.000 0.297 134 S C -1.339 172.862 174.600 -0.665 0.000 1.112 134 S CA -0.719 57.219 58.200 -0.436 0.000 1.043 134 S CB 1.539 64.580 63.200 -0.265 0.000 1.054 134 S HN 0.551 nan 8.310 nan 0.000 0.516 135 W N -0.475 120.717 121.300 -0.181 0.000 2.902 135 W HA 0.737 5.397 4.660 -0.000 0.000 0.346 135 W C 1.096 177.616 176.519 0.001 0.000 1.139 135 W CA -0.676 56.627 57.345 -0.071 0.000 1.139 135 W CB 1.209 30.678 29.460 0.015 0.000 1.439 135 W HN 0.862 nan 8.180 nan 0.000 0.558 136 A N 0.200 123.193 122.820 0.289 0.000 1.849 136 A HA -0.147 4.173 4.320 0.000 0.000 0.217 136 A C 1.523 179.232 177.584 0.207 0.000 1.202 136 A CA 2.430 54.580 52.037 0.188 0.000 0.629 136 A CB -1.438 17.674 19.000 0.186 0.000 0.834 136 A HN 0.630 nan 8.150 nan 0.000 0.447 137 T N -1.799 112.918 114.554 0.272 0.000 2.753 137 T HA 0.375 4.725 4.350 0.000 0.000 0.309 137 T C 1.005 175.908 174.700 0.338 0.000 1.043 137 T CA 0.614 62.866 62.100 0.254 0.000 0.964 137 T CB 0.428 69.441 68.868 0.243 0.000 1.206 137 T HN 0.613 nan 8.240 nan 0.000 0.528 138 R N -0.887 119.829 120.500 0.360 0.000 2.637 138 R HA 0.321 4.661 4.340 0.000 0.000 0.262 138 R C 0.190 176.862 176.300 0.620 0.000 0.959 138 R CA -0.223 56.173 56.100 0.493 0.000 1.061 138 R CB 0.326 30.850 30.300 0.374 0.000 1.610 138 R HN 0.428 nan 8.270 nan 0.000 0.548 139 D N 0.715 121.346 120.400 0.386 0.000 2.474 139 D HA 0.255 4.895 4.640 0.000 0.000 0.213 139 D C 0.979 177.341 176.300 0.105 0.000 1.120 139 D CA 0.514 54.677 54.000 0.272 0.000 0.836 139 D CB 1.547 42.457 40.800 0.183 0.000 1.019 139 D HN 0.311 nan 8.370 nan 0.000 0.507 140 A N 1.018 123.900 122.820 0.103 0.000 2.252 140 A HA 0.051 4.371 4.320 0.000 0.000 0.213 140 A C 1.880 179.399 177.584 -0.108 0.000 1.188 140 A CA -0.343 51.684 52.037 -0.017 0.000 0.863 140 A CB -0.770 18.258 19.000 0.046 0.000 0.893 140 A HN 0.379 nan 8.150 nan 0.000 0.495 141 W N -0.145 121.113 121.300 -0.071 0.000 2.331 141 W HA -0.202 4.458 4.660 -0.000 0.000 0.291 141 W C 1.229 177.487 176.519 -0.435 0.000 1.214 141 W CA 1.060 58.209 57.345 -0.325 0.000 1.228 141 W CB -0.923 28.177 29.460 -0.601 0.000 1.135 141 W HN 0.274 nan 8.180 nan 0.000 0.537 142 L N 1.869 122.343 121.223 -1.249 0.000 2.072 142 L HA -0.096 4.244 4.340 0.000 0.000 0.205 142 L C 2.790 179.326 176.870 -0.557 0.000 1.079 142 L CA 2.292 56.438 54.840 -1.157 0.000 0.752 142 L CB -1.172 39.813 42.059 -1.791 0.000 0.906 142 L HN 0.075 nan 8.230 nan 0.000 0.436 143 A N -0.038 122.503 122.820 -0.465 0.000 1.883 143 A HA -0.258 4.062 4.320 0.000 0.000 0.217 143 A C 2.025 179.476 177.584 -0.222 0.000 1.186 143 A CA 1.849 53.702 52.037 -0.307 0.000 0.624 143 A CB -0.538 18.324 19.000 -0.231 0.000 0.822 143 A HN 0.558 nan 8.150 nan 0.000 0.444 144 E N -0.849 119.257 120.200 -0.157 0.000 2.051 144 E HA -0.194 4.156 4.350 0.000 0.000 0.192 144 E C 1.962 178.541 176.600 -0.035 0.000 0.991 144 E CA 1.237 57.593 56.400 -0.073 0.000 0.799 144 E CB -0.296 29.426 29.700 0.037 0.000 0.748 144 E HN 0.469 nan 8.360 nan 0.000 0.449 145 L N 1.578 122.797 121.223 -0.007 0.000 2.079 145 L HA -0.231 4.109 4.340 0.000 0.000 0.210 145 L C 2.112 179.053 176.870 0.118 0.000 1.081 145 L CA 1.756 56.680 54.840 0.140 0.000 0.752 145 L CB -0.449 41.677 42.059 0.111 0.000 0.896 145 L HN 0.116 nan 8.230 nan 0.000 0.433 146 Q N -0.891 118.881 119.800 -0.047 0.000 2.135 146 Q HA -0.278 4.062 4.340 0.000 0.000 0.204 146 Q C 2.154 178.064 176.000 -0.150 0.000 0.981 146 Q CA 2.062 57.784 55.803 -0.135 0.000 0.856 146 Q CB -0.147 28.407 28.738 -0.307 0.000 0.902 146 Q HN 0.687 nan 8.270 nan 0.000 0.425 147 Q N -1.077 118.598 119.800 -0.207 0.000 2.248 147 Q HA -0.207 4.133 4.340 0.000 0.000 0.208 147 Q C 1.063 176.767 176.000 -0.493 0.000 0.984 147 Q CA 1.442 57.002 55.803 -0.405 0.000 0.875 147 Q CB -0.095 28.296 28.738 -0.579 0.000 0.910 147 Q HN 0.530 nan 8.270 nan 0.000 0.433 148 W N -0.518 120.656 121.300 -0.211 0.000 3.278 148 W HA 0.242 4.902 4.660 -0.000 0.000 0.308 148 W C -0.298 176.196 176.519 -0.041 0.000 1.253 148 W CA -0.615 56.653 57.345 -0.129 0.000 1.759 148 W CB 0.426 29.803 29.460 -0.138 0.000 1.093 148 W HN -0.046 nan 8.180 nan 0.000 0.648 149 L N 1.306 122.606 121.223 0.129 0.000 2.343 149 L HA 0.292 4.632 4.340 0.000 0.000 0.275 149 L C 0.628 177.519 176.870 0.036 0.000 1.056 149 L CA -1.129 53.775 54.840 0.107 0.000 0.804 149 L CB 0.582 42.711 42.059 0.116 0.000 1.203 149 L HN -0.230 nan 8.230 nan 0.000 0.440 150 K N 3.732 124.166 120.400 0.057 0.000 2.154 150 K HA 0.238 4.558 4.320 0.000 0.000 0.264 150 K C -1.507 175.109 176.600 0.026 0.000 1.008 150 K CA -1.369 54.936 56.287 0.029 0.000 0.937 150 K CB 0.681 33.207 32.500 0.043 0.000 1.002 150 K HN 0.402 nan 8.250 nan 0.000 0.469 151 P HA -0.092 nan 4.420 nan 0.000 0.231 151 P C 0.748 178.074 177.300 0.044 0.000 1.158 151 P CA 0.796 63.897 63.100 0.002 0.000 0.763 151 P CB 0.155 31.841 31.700 -0.023 0.000 0.805 152 G N -0.030 108.802 108.800 0.053 0.000 2.985 152 G HA2 0.051 4.011 3.960 0.000 0.000 0.209 152 G HA3 0.051 4.011 3.960 0.000 0.000 0.209 152 G C 0.391 175.344 174.900 0.088 0.000 1.165 152 G CA -0.277 44.861 45.100 0.064 0.000 0.776 152 G HN 0.213 nan 8.290 nan 0.000 0.541 153 L N 0.759 122.055 121.223 0.122 0.000 2.628 153 L HA 0.151 4.491 4.340 0.000 0.000 0.274 153 L C 1.299 178.243 176.870 0.124 0.000 1.209 153 L CA 0.646 55.571 54.840 0.142 0.000 0.930 153 L CB 0.539 42.729 42.059 0.218 0.000 1.183 153 L HN 0.075 nan 8.230 nan 0.000 0.492 154 K N 3.006 123.459 120.400 0.088 0.000 2.313 154 K HA 0.241 4.561 4.320 0.000 0.000 0.197 154 K C -0.470 176.160 176.600 0.049 0.000 1.061 154 K CA 0.212 56.540 56.287 0.068 0.000 0.980 154 K CB 0.583 33.116 32.500 0.055 0.000 0.888 154 K HN 0.400 nan 8.250 nan 0.000 0.502 155 V N 2.380 122.322 119.914 0.047 0.000 2.483 155 V HA 0.318 4.438 4.120 0.000 0.000 0.297 155 V C -1.161 174.950 176.094 0.029 0.000 1.027 155 V CA -0.729 61.587 62.300 0.028 0.000 0.855 155 V CB 2.072 33.914 31.823 0.032 0.000 0.995 155 V HN 0.143 nan 8.190 nan 0.000 0.424 156 L N 4.261 125.479 121.223 -0.007 0.000 2.343 156 L HA 0.689 5.029 4.340 0.000 0.000 0.278 156 L C -0.270 176.610 176.870 0.016 0.000 0.996 156 L CA -0.019 54.821 54.840 0.001 0.000 0.831 156 L CB 1.911 43.909 42.059 -0.102 0.000 1.232 156 L HN 0.728 nan 8.230 nan 0.000 0.413 157 S N 6.051 121.788 115.700 0.061 0.000 2.519 157 S HA 0.688 5.158 4.470 0.000 0.000 0.309 157 S C -0.837 173.831 174.600 0.114 0.000 1.100 157 S CA -0.534 57.706 58.200 0.066 0.000 1.059 157 S CB 1.005 64.237 63.200 0.052 0.000 1.008 157 S HN 0.523 nan 8.310 nan 0.000 0.478 158 I N 4.068 124.717 120.570 0.131 0.000 2.439 158 I HA 0.581 4.751 4.170 0.000 0.000 0.283 158 I C -0.046 176.150 176.117 0.132 0.000 1.023 158 I CA -0.567 60.845 61.300 0.187 0.000 1.100 158 I CB 1.647 39.840 38.000 0.323 0.000 1.238 158 I HN 0.751 nan 8.210 nan 0.000 0.445 159 A N 4.321 127.198 122.820 0.096 0.000 2.355 159 A HA 0.611 4.931 4.320 0.000 0.000 0.324 159 A C 0.037 177.650 177.584 0.049 0.000 1.117 159 A CA -0.427 51.645 52.037 0.059 0.000 0.785 159 A CB 1.049 20.068 19.000 0.032 0.000 1.254 159 A HN 0.780 nan 8.150 nan 0.000 0.453 160 Q N -0.931 118.891 119.800 0.037 0.000 2.423 160 Q HA -0.222 4.118 4.340 0.000 0.000 0.332 160 Q C 0.378 176.401 176.000 0.039 0.000 1.355 160 Q CA 0.557 56.377 55.803 0.028 0.000 0.947 160 Q CB -1.546 27.197 28.738 0.010 0.000 1.189 160 Q HN 1.222 nan 8.270 nan 0.000 0.418 161 A N -0.068 122.794 122.820 0.070 0.000 2.371 161 A HA 0.176 4.496 4.320 0.000 0.000 0.257 161 A C 0.647 178.291 177.584 0.099 0.000 1.089 161 A CA -0.064 52.027 52.037 0.091 0.000 0.794 161 A CB 0.409 19.529 19.000 0.200 0.000 1.029 161 A HN 0.578 nan 8.150 nan 0.000 0.488 162 H N 0.742 119.829 119.070 0.028 0.000 2.548 162 H HA 0.168 4.724 4.556 0.000 0.000 0.268 162 H C -0.203 175.192 175.328 0.111 0.000 0.975 162 H CA 1.523 57.600 56.048 0.048 0.000 1.195 162 H CB 0.421 30.198 29.762 0.025 0.000 1.397 162 H HN 0.566 nan 8.280 nan 0.000 0.572 163 S N -0.343 115.495 115.700 0.229 0.000 2.592 163 S HA 0.319 4.789 4.470 0.000 0.000 0.275 163 S C -0.233 174.612 174.600 0.407 0.000 1.169 163 S CA -0.701 57.666 58.200 0.279 0.000 0.958 163 S CB 0.781 64.229 63.200 0.413 0.000 1.095 163 S HN 0.289 nan 8.310 nan 0.000 0.471 164 L N 3.417 124.660 121.223 0.033 0.000 3.135 164 L HA 0.412 4.752 4.340 0.000 0.000 0.279 164 L C 0.658 176.994 176.870 -0.890 0.000 1.200 164 L CA -0.130 54.445 54.840 -0.442 0.000 1.016 164 L CB 0.314 42.229 42.059 -0.240 0.000 1.391 164 L HN 0.521 nan 8.230 nan 0.000 0.588 165 N N 1.364 119.839 118.700 -0.375 0.000 3.245 165 N HA 0.111 4.851 4.740 0.000 0.000 0.296 165 N C -0.141 175.293 175.510 -0.126 0.000 1.254 165 N CA -0.248 52.650 53.050 -0.253 0.000 1.190 165 N CB -0.358 38.080 38.487 -0.082 0.000 1.460 165 N HN 0.014 nan 8.380 nan 0.000 0.538 166 F N -0.157 119.792 119.950 -0.002 0.000 2.586 166 F HA -0.010 4.517 4.527 -0.000 0.000 0.344 166 F C 1.595 177.369 175.800 -0.044 0.000 1.188 166 F CA -0.475 57.481 58.000 -0.074 0.000 1.359 166 F CB 0.422 39.350 39.000 -0.121 0.000 1.129 166 F HN 0.111 nan 8.300 nan 0.000 0.609 167 S N 1.206 116.995 115.700 0.147 0.000 2.592 167 S HA 0.165 4.635 4.470 0.000 0.000 0.305 167 S C 0.629 175.253 174.600 0.040 0.000 1.118 167 S CA -0.972 57.268 58.200 0.067 0.000 1.075 167 S CB -0.229 62.991 63.200 0.034 0.000 1.107 167 S HN 0.791 nan 8.310 nan 0.000 0.503 168 c N 3.525 122.163 118.600 0.063 0.000 2.410 168 c HA -0.034 4.536 4.570 0.000 0.000 0.281 168 c C 2.534 176.609 174.090 -0.025 0.000 1.318 168 c CA 0.312 56.662 56.329 0.035 0.000 1.776 168 c CB -0.958 41.594 42.510 0.071 0.000 1.942 168 c HN 0.802 nan 8.230 nan 0.000 0.508 169 E N 0.636 120.822 120.200 -0.024 0.000 2.110 169 E HA -0.196 4.154 4.350 0.000 0.000 0.193 169 E C 2.200 178.755 176.600 -0.074 0.000 0.988 169 E CA 1.103 57.477 56.400 -0.043 0.000 0.804 169 E CB -0.291 29.391 29.700 -0.031 0.000 0.745 169 E HN 0.719 nan 8.360 nan 0.000 0.458 170 Q N 0.382 120.134 119.800 -0.080 0.000 2.187 170 Q HA 0.029 4.369 4.340 0.000 0.000 0.199 170 Q C 1.258 177.158 176.000 -0.167 0.000 0.957 170 Q CA 0.229 55.964 55.803 -0.113 0.000 0.857 170 Q CB -0.600 28.076 28.738 -0.103 0.000 0.929 170 Q HN 0.080 nan 8.270 nan 0.000 0.453 171 V N 2.685 122.492 119.914 -0.178 0.000 2.788 171 V HA -0.021 4.099 4.120 0.000 0.000 0.307 171 V C 0.584 176.514 176.094 -0.274 0.000 1.069 171 V CA 0.124 62.272 62.300 -0.254 0.000 1.173 171 V CB 0.428 32.115 31.823 -0.227 0.000 0.925 171 V HN 0.141 nan 8.190 nan 0.000 0.492 172 R N 2.806 123.077 120.500 -0.381 0.000 2.856 172 R HA 0.602 4.942 4.340 0.000 0.000 0.258 172 R C -0.978 175.025 176.300 -0.496 0.000 1.066 172 R CA -0.709 55.166 56.100 -0.375 0.000 1.045 172 R CB 1.543 31.632 30.300 -0.352 0.000 1.178 172 R HN 0.446 nan 8.270 nan 0.000 0.499 173 V N 2.784 122.478 119.914 -0.366 0.000 2.763 173 V HA 0.084 4.204 4.120 0.000 0.000 0.306 173 V C -0.184 175.683 176.094 -0.378 0.000 1.059 173 V CA 0.695 62.804 62.300 -0.317 0.000 1.138 173 V CB 0.104 31.822 31.823 -0.176 0.000 0.940 173 V HN 0.510 nan 8.190 nan 0.000 0.489 174 F N 5.966 125.785 119.950 -0.218 0.000 2.300 174 F HA 0.349 4.877 4.527 0.000 0.000 0.364 174 F C -1.263 174.511 175.800 -0.042 0.000 1.090 174 F CA -1.899 56.042 58.000 -0.100 0.000 1.200 174 F CB 0.917 39.901 39.000 -0.027 0.000 1.493 174 F HN 0.428 nan 8.300 nan 0.000 0.518 175 P HA -0.268 nan 4.420 nan 0.000 0.218 175 P C 1.090 178.440 177.300 0.084 0.000 1.154 175 P CA 1.882 65.014 63.100 0.052 0.000 0.872 175 P CB 0.349 32.057 31.700 0.014 0.000 0.790 176 A N -2.462 120.425 122.820 0.112 0.000 2.431 176 A HA 0.192 4.512 4.320 0.000 0.000 0.239 176 A C 0.618 178.272 177.584 0.117 0.000 1.230 176 A CA -0.301 51.796 52.037 0.100 0.000 0.928 176 A CB -0.675 18.372 19.000 0.080 0.000 1.006 176 A HN 0.106 nan 8.150 nan 0.000 0.520 177 L N 2.239 123.562 121.223 0.167 0.000 2.700 177 L HA 0.033 4.373 4.340 0.000 0.000 0.272 177 L C 1.450 178.376 176.870 0.093 0.000 1.176 177 L CA 1.123 56.038 54.840 0.125 0.000 0.961 177 L CB 0.292 42.419 42.059 0.112 0.000 1.249 177 L HN 0.348 nan 8.230 nan 0.000 0.487 178 S N 0.705 116.440 115.700 0.058 0.000 2.497 178 S HA 0.195 4.665 4.470 0.000 0.000 0.221 178 S C 0.736 175.346 174.600 0.018 0.000 1.037 178 S CA 0.056 58.283 58.200 0.044 0.000 0.920 178 S CB 0.156 63.381 63.200 0.041 0.000 0.800 178 S HN 0.590 nan 8.310 nan 0.000 0.505 179 T N 2.897 117.453 114.554 0.003 0.000 2.812 179 T HA 0.638 4.988 4.350 0.000 0.000 0.282 179 T C -1.597 173.072 174.700 -0.051 0.000 0.990 179 T CA -0.399 61.692 62.100 -0.016 0.000 0.960 179 T CB 1.629 70.497 68.868 -0.001 0.000 0.948 179 T HN 0.230 nan 8.240 nan 0.000 0.438 180 L N 4.101 125.272 121.223 -0.086 0.000 2.316 180 L HA 0.575 4.915 4.340 0.000 0.000 0.280 180 L C -1.005 175.819 176.870 -0.078 0.000 1.006 180 L CA -0.493 54.265 54.840 -0.137 0.000 0.836 180 L CB 1.162 43.046 42.059 -0.291 0.000 1.221 180 L HN 0.446 nan 8.230 nan 0.000 0.418 181 D N 5.034 125.413 120.400 -0.035 0.000 2.427 181 D HA 0.282 4.922 4.640 0.000 0.000 0.226 181 D C -0.026 176.286 176.300 0.019 0.000 1.076 181 D CA -0.112 53.886 54.000 -0.004 0.000 0.849 181 D CB 0.951 41.757 40.800 0.010 0.000 1.052 181 D HN 0.629 nan 8.370 nan 0.000 0.515 182 L N 2.321 123.555 121.223 0.017 0.000 2.928 182 L HA 0.227 4.567 4.340 0.000 0.000 0.246 182 L C 0.804 177.696 176.870 0.037 0.000 1.239 182 L CA -0.360 54.504 54.840 0.041 0.000 1.035 182 L CB 0.105 42.181 42.059 0.029 0.000 1.360 182 L HN 0.136 nan 8.230 nan 0.000 0.529 183 S N 0.005 115.723 115.700 0.030 0.000 2.587 183 S HA 0.003 4.473 4.470 0.000 0.000 0.260 183 S C 0.332 174.944 174.600 0.021 0.000 1.353 183 S CA -0.252 57.962 58.200 0.024 0.000 0.995 183 S CB 0.274 63.484 63.200 0.015 0.000 0.912 183 S HN 0.444 nan 8.310 nan 0.000 0.568 184 D N 1.437 121.842 120.400 0.010 0.000 2.697 184 D HA -0.134 4.506 4.640 0.000 0.000 0.238 184 D C -0.831 175.478 176.300 0.015 0.000 1.152 184 D CA 0.632 54.634 54.000 0.003 0.000 0.666 184 D CB -1.518 39.277 40.800 -0.009 0.000 1.037 184 D HN 0.444 nan 8.370 nan 0.000 0.423 185 N N -0.341 118.370 118.700 0.019 0.000 2.726 185 N HA 0.145 4.885 4.740 0.000 0.000 0.253 185 N C -2.042 173.474 175.510 0.011 0.000 1.530 185 N CA -0.926 52.135 53.050 0.019 0.000 0.772 185 N CB 1.632 40.137 38.487 0.030 0.000 1.220 185 N HN -0.021 nan 8.380 nan 0.000 0.508 186 P HA -0.140 nan 4.420 nan 0.000 0.218 186 P C 0.963 178.265 177.300 0.003 0.000 1.146 186 P CA 1.369 64.474 63.100 0.008 0.000 0.820 186 P CB 0.498 32.201 31.700 0.006 0.000 0.778 187 E N -1.439 118.757 120.200 -0.006 0.000 2.478 187 E HA -0.003 4.347 4.350 0.000 0.000 0.194 187 E C 1.732 178.321 176.600 -0.018 0.000 1.045 187 E CA 0.022 56.413 56.400 -0.015 0.000 0.868 187 E CB -0.608 29.075 29.700 -0.029 0.000 0.885 187 E HN 0.216 nan 8.360 nan 0.000 0.505 188 L N 1.045 122.260 121.223 -0.014 0.000 1.943 188 L HA -0.092 4.248 4.340 0.000 0.000 0.215 188 L C 1.110 177.969 176.870 -0.018 0.000 1.074 188 L CA 2.460 57.288 54.840 -0.020 0.000 0.759 188 L CB -0.951 41.101 42.059 -0.012 0.000 0.888 188 L HN 0.283 nan 8.230 nan 0.000 0.433 189 G N -1.447 107.349 108.800 -0.007 0.000 2.855 189 G HA2 -0.291 3.669 3.960 0.000 0.000 0.352 189 G HA3 -0.291 3.669 3.960 0.000 0.000 0.352 189 G C 0.408 175.302 174.900 -0.009 0.000 1.415 189 G CA 0.213 45.310 45.100 -0.005 0.000 0.871 189 G HN 0.458 nan 8.290 nan 0.000 0.543 190 E N -0.101 120.094 120.200 -0.008 0.000 2.107 190 E HA -0.052 4.298 4.350 0.000 0.000 0.191 190 E C 2.782 179.370 176.600 -0.020 0.000 0.982 190 E CA 1.240 57.632 56.400 -0.013 0.000 0.809 190 E CB 0.041 29.732 29.700 -0.015 0.000 0.756 190 E HN 0.493 nan 8.360 nan 0.000 0.459 191 R N -0.005 120.483 120.500 -0.020 0.000 2.073 191 R HA -0.043 4.297 4.340 0.000 0.000 0.229 191 R C 2.471 178.754 176.300 -0.028 0.000 1.120 191 R CA 1.179 57.265 56.100 -0.022 0.000 0.967 191 R CB -0.408 29.881 30.300 -0.019 0.000 0.862 191 R HN 0.184 nan 8.270 nan 0.000 0.436 192 G N 1.064 109.844 108.800 -0.033 0.000 2.448 192 G HA2 -0.248 3.712 3.960 0.000 0.000 0.219 192 G HA3 -0.248 3.712 3.960 0.000 0.000 0.219 192 G C 1.300 176.166 174.900 -0.057 0.000 1.127 192 G CA 0.365 45.435 45.100 -0.050 0.000 0.766 192 G HN 0.176 nan 8.290 nan 0.000 0.552 193 L N 0.658 121.858 121.223 -0.038 0.000 2.083 193 L HA 0.099 4.439 4.340 0.000 0.000 0.209 193 L C 2.570 179.425 176.870 -0.024 0.000 1.083 193 L CA 1.280 56.100 54.840 -0.032 0.000 0.752 193 L CB -0.293 41.754 42.059 -0.019 0.000 0.899 193 L HN 0.259 nan 8.230 nan 0.000 0.433 194 I N -1.098 119.461 120.570 -0.019 0.000 2.361 194 I HA -0.242 3.928 4.170 0.000 0.000 0.251 194 I C 2.001 178.121 176.117 0.006 0.000 1.133 194 I CA 1.182 62.481 61.300 -0.002 0.000 1.413 194 I CB -0.323 37.674 38.000 -0.006 0.000 1.073 194 I HN 0.177 nan 8.210 nan 0.000 0.424 195 S N 0.331 116.015 115.700 -0.027 0.000 2.561 195 S HA 0.122 4.592 4.470 0.000 0.000 0.225 195 S C 1.885 176.438 174.600 -0.077 0.000 0.977 195 S CA 0.800 58.974 58.200 -0.043 0.000 0.926 195 S CB 0.125 63.277 63.200 -0.080 0.000 0.769 195 S HN 0.519 nan 8.310 nan 0.000 0.533 196 A N 0.679 123.459 122.820 -0.067 0.000 2.085 196 A HA 0.399 4.719 4.320 0.000 0.000 0.208 196 A C 1.022 178.761 177.584 0.258 0.000 1.191 196 A CA 0.083 52.097 52.037 -0.037 0.000 0.799 196 A CB -0.039 18.901 19.000 -0.100 0.000 0.877 196 A HN 0.413 nan 8.150 nan 0.000 0.473 197 L N 1.642 122.963 121.223 0.162 0.000 2.727 197 L HA 0.125 4.465 4.340 0.000 0.000 0.237 197 L C -0.376 176.715 176.870 0.368 0.000 1.370 197 L CA -0.838 54.136 54.840 0.224 0.000 1.248 197 L CB -0.629 41.472 42.059 0.070 0.000 1.556 197 L HN 0.247 nan 8.230 nan 0.000 0.420 198 c N 2.048 120.932 118.600 0.474 0.000 2.106 198 c HA -0.040 4.530 4.570 0.000 0.000 0.402 198 c C -1.487 172.726 174.090 0.205 0.000 1.548 198 c CA -0.990 55.509 56.329 0.284 0.000 1.432 198 c CB -1.092 41.544 42.510 0.211 0.000 2.584 198 c HN 0.390 nan 8.230 nan 0.000 0.604 199 P HA 0.087 nan 4.420 nan 0.000 0.260 199 P C 0.682 178.006 177.300 0.040 0.000 1.172 199 P CA 0.831 63.981 63.100 0.084 0.000 0.760 199 P CB 0.131 31.861 31.700 0.051 0.000 0.773 200 L N 0.781 122.037 121.223 0.055 0.000 5.051 200 L HA -0.329 4.011 4.340 0.000 0.000 0.432 200 L C 1.371 178.206 176.870 -0.058 0.000 1.055 200 L CA 0.974 55.822 54.840 0.014 0.000 1.095 200 L CB -1.196 40.858 42.059 -0.008 0.000 1.957 200 L HN 0.468 nan 8.230 nan 0.000 0.727 201 K N 0.206 120.511 120.400 -0.159 0.000 2.418 201 K HA 0.177 4.497 4.320 0.000 0.000 0.195 201 K C 0.499 176.742 176.600 -0.596 0.000 1.035 201 K CA 0.940 56.961 56.287 -0.444 0.000 1.003 201 K CB -0.012 32.083 32.500 -0.675 0.000 0.793 201 K HN 0.361 nan 8.250 nan 0.000 0.494 202 F N 0.513 120.538 119.950 0.124 0.000 2.597 202 F HA 0.287 4.814 4.527 -0.000 0.000 0.336 202 F C -1.746 174.096 175.800 0.069 0.000 1.432 202 F CA -2.220 55.844 58.000 0.106 0.000 1.120 202 F CB 1.120 40.150 39.000 0.051 0.000 1.253 202 F HN -0.142 nan 8.300 nan 0.000 0.546 203 P HA -0.198 nan 4.420 nan 0.000 0.216 203 P C 1.617 178.981 177.300 0.108 0.000 1.157 203 P CA 1.934 65.097 63.100 0.105 0.000 0.880 203 P CB -0.014 31.722 31.700 0.061 0.000 0.791 204 T N -4.027 110.596 114.554 0.116 0.000 3.188 204 T HA 0.173 4.523 4.350 0.000 0.000 0.250 204 T C 0.539 175.295 174.700 0.094 0.000 1.077 204 T CA -0.453 61.703 62.100 0.093 0.000 0.967 204 T CB -0.935 67.981 68.868 0.080 0.000 1.006 204 T HN -0.178 nan 8.240 nan 0.000 0.552 205 L N 2.053 123.348 121.223 0.119 0.000 2.559 205 L HA 0.120 4.460 4.340 0.000 0.000 0.282 205 L C 1.041 177.943 176.870 0.054 0.000 1.232 205 L CA 0.911 55.799 54.840 0.081 0.000 0.885 205 L CB 0.462 42.565 42.059 0.073 0.000 1.131 205 L HN 0.189 nan 8.230 nan 0.000 0.498 206 Q N 3.208 123.028 119.800 0.034 0.000 2.527 206 Q HA 0.322 4.662 4.340 0.000 0.000 0.252 206 Q C -0.758 175.254 176.000 0.019 0.000 0.827 206 Q CA 0.362 56.182 55.803 0.029 0.000 0.979 206 Q CB 0.689 29.443 28.738 0.028 0.000 1.248 206 Q HN 0.465 nan 8.270 nan 0.000 0.578 207 V N 2.416 122.335 119.914 0.009 0.000 2.487 207 V HA 0.411 4.531 4.120 0.000 0.000 0.298 207 V C -1.000 175.087 176.094 -0.013 0.000 1.028 207 V CA -0.804 61.498 62.300 0.004 0.000 0.860 207 V CB 2.102 33.929 31.823 0.006 0.000 0.991 207 V HN 0.121 nan 8.190 nan 0.000 0.427 208 L N 4.951 126.170 121.223 -0.007 0.000 2.316 208 L HA 0.876 5.216 4.340 0.000 0.000 0.280 208 L C 0.187 177.057 176.870 -0.000 0.000 1.006 208 L CA -0.278 54.548 54.840 -0.023 0.000 0.836 208 L CB 1.056 43.103 42.059 -0.021 0.000 1.221 208 L HN 0.767 nan 8.230 nan 0.000 0.418 209 A N 5.849 128.667 122.820 -0.004 0.000 2.292 209 A HA 0.732 5.052 4.320 0.000 0.000 0.319 209 A C -0.337 177.258 177.584 0.019 0.000 1.206 209 A CA -0.384 51.663 52.037 0.016 0.000 0.835 209 A CB 0.438 19.449 19.000 0.019 0.000 1.164 209 A HN 0.779 nan 8.150 nan 0.000 0.505 210 L N 3.265 124.509 121.223 0.036 0.000 3.193 210 L HA 0.258 4.598 4.340 0.000 0.000 0.305 210 L C 0.364 177.267 176.870 0.054 0.000 1.299 210 L CA -0.207 54.656 54.840 0.038 0.000 0.904 210 L CB 0.075 42.157 42.059 0.038 0.000 1.331 210 L HN 0.691 nan 8.230 nan 0.000 0.588 211 R N 1.272 121.808 120.500 0.061 0.000 2.590 211 R HA 0.035 4.375 4.340 0.000 0.000 0.274 211 R C 0.683 177.021 176.300 0.065 0.000 1.061 211 R CA -0.096 56.056 56.100 0.088 0.000 1.081 211 R CB 0.160 30.518 30.300 0.097 0.000 0.984 211 R HN 0.370 nan 8.270 nan 0.000 0.448 212 N N 0.913 119.666 118.700 0.088 0.000 2.686 212 N HA -0.269 4.471 4.740 0.000 0.000 0.261 212 N C -0.901 174.630 175.510 0.035 0.000 1.001 212 N CA 0.379 53.462 53.050 0.055 0.000 0.764 212 N CB -0.232 38.261 38.487 0.011 0.000 0.898 212 N HN 0.745 nan 8.380 nan 0.000 0.544 213 A N 0.574 123.418 122.820 0.041 0.000 2.585 213 A HA 0.567 4.887 4.320 0.000 0.000 0.281 213 A C 1.320 178.918 177.584 0.024 0.000 0.945 213 A CA 0.752 52.806 52.037 0.028 0.000 1.031 213 A CB 0.046 19.062 19.000 0.028 0.000 1.221 213 A HN 1.189 nan 8.150 nan 0.000 0.496 214 G N 0.074 108.890 108.800 0.027 0.000 2.203 214 G HA2 -0.256 3.704 3.960 0.000 0.000 0.263 214 G HA3 -0.256 3.704 3.960 0.000 0.000 0.263 214 G C 0.225 175.139 174.900 0.024 0.000 1.012 214 G CA 0.754 45.868 45.100 0.023 0.000 0.749 214 G HN 0.368 nan 8.290 nan 0.000 0.512 215 M N -0.453 119.167 119.600 0.034 0.000 2.241 215 M HA 0.356 4.836 4.480 0.000 0.000 0.335 215 M C 1.298 177.621 176.300 0.038 0.000 1.122 215 M CA 0.320 55.641 55.300 0.035 0.000 1.164 215 M CB 0.599 33.228 32.600 0.048 0.000 1.459 215 M HN 0.332 nan 8.290 nan 0.000 0.461 216 E N 0.111 120.330 120.200 0.032 0.000 2.367 216 E HA 0.093 4.443 4.350 0.000 0.000 0.204 216 E C -0.138 176.484 176.600 0.036 0.000 0.840 216 E CA 0.338 56.756 56.400 0.031 0.000 1.051 216 E CB 0.965 30.677 29.700 0.019 0.000 1.051 216 E HN 0.823 nan 8.360 nan 0.000 0.509 217 T N -2.129 112.447 114.554 0.038 0.000 2.923 217 T HA 0.269 4.619 4.350 0.000 0.000 0.311 217 T C -2.681 172.063 174.700 0.073 0.000 1.183 217 T CA -1.948 60.181 62.100 0.049 0.000 1.020 217 T CB 2.241 71.128 68.868 0.031 0.000 1.165 217 T HN -0.352 nan 8.240 nan 0.000 0.482 218 P HA -0.160 nan 4.420 nan 0.000 0.215 218 P C 1.950 179.332 177.300 0.137 0.000 1.157 218 P CA 1.829 65.080 63.100 0.251 0.000 0.868 218 P CB -0.027 31.869 31.700 0.327 0.000 0.788 219 S N -1.247 114.479 115.700 0.042 0.000 2.399 219 S HA -0.080 4.390 4.470 0.000 0.000 0.231 219 S C 2.289 176.777 174.600 -0.188 0.000 1.022 219 S CA 1.335 59.442 58.200 -0.155 0.000 0.983 219 S CB -1.868 61.287 63.200 -0.074 0.000 0.803 219 S HN 0.205 nan 8.310 nan 0.000 0.480 220 G N 1.401 110.148 108.800 -0.088 0.000 2.408 220 G HA2 -0.069 3.891 3.960 0.000 0.000 0.217 220 G HA3 -0.069 3.891 3.960 0.000 0.000 0.217 220 G C 1.407 176.250 174.900 -0.095 0.000 1.150 220 G CA 0.852 45.905 45.100 -0.078 0.000 0.776 220 G HN 0.465 nan 8.290 nan 0.000 0.542 221 V N 0.452 120.324 119.914 -0.071 0.000 2.307 221 V HA -0.218 3.902 4.120 0.000 0.000 0.245 221 V C 2.982 178.977 176.094 -0.165 0.000 1.045 221 V CA 1.681 63.952 62.300 -0.049 0.000 1.024 221 V CB -0.720 31.143 31.823 0.066 0.000 0.651 221 V HN 0.601 nan 8.190 nan 0.000 0.449 222 c N -0.260 118.078 118.600 -0.438 0.000 2.398 222 c HA -0.224 4.346 4.570 0.000 0.000 0.276 222 c C 3.291 177.137 174.090 -0.406 0.000 1.222 222 c CA 1.998 57.858 56.329 -0.781 0.000 1.746 222 c CB -1.037 40.457 42.510 -1.694 0.000 2.039 222 c HN 0.635 nan 8.230 nan 0.000 0.470 223 S N 0.165 115.677 115.700 -0.312 0.000 2.359 223 S HA -0.106 4.364 4.470 0.000 0.000 0.224 223 S C 2.197 176.724 174.600 -0.121 0.000 1.035 223 S CA 1.986 60.072 58.200 -0.190 0.000 1.018 223 S CB -0.590 62.523 63.200 -0.145 0.000 0.876 223 S HN 0.884 nan 8.310 nan 0.000 0.448 224 A N 1.481 124.241 122.820 -0.100 0.000 1.908 224 A HA 0.009 4.329 4.320 0.000 0.000 0.218 224 A C 2.237 179.796 177.584 -0.042 0.000 1.181 224 A CA 1.589 53.592 52.037 -0.056 0.000 0.627 224 A CB -0.853 18.123 19.000 -0.039 0.000 0.818 224 A HN 0.595 nan 8.150 nan 0.000 0.445 225 L N -0.923 120.269 121.223 -0.052 0.000 2.083 225 L HA -0.196 4.144 4.340 0.000 0.000 0.209 225 L C 3.099 179.960 176.870 -0.016 0.000 1.083 225 L CA 1.016 55.846 54.840 -0.016 0.000 0.752 225 L CB -0.637 41.428 42.059 0.010 0.000 0.899 225 L HN 0.451 nan 8.230 nan 0.000 0.433 226 A N 0.245 123.032 122.820 -0.056 0.000 1.877 226 A HA -0.170 4.150 4.320 0.000 0.000 0.216 226 A C 2.548 180.120 177.584 -0.019 0.000 1.186 226 A CA 1.732 53.743 52.037 -0.042 0.000 0.620 226 A CB -0.710 18.243 19.000 -0.078 0.000 0.822 226 A HN 0.391 nan 8.150 nan 0.000 0.443 227 A N -0.378 122.427 122.820 -0.024 0.000 1.972 227 A HA 0.189 4.509 4.320 0.000 0.000 0.219 227 A C 2.288 179.880 177.584 0.013 0.000 1.169 227 A CA 1.881 53.913 52.037 -0.009 0.000 0.635 227 A CB -0.732 18.259 19.000 -0.014 0.000 0.810 227 A HN 1.102 nan 8.150 nan 0.000 0.446 228 A N -1.632 121.201 122.820 0.022 0.000 2.208 228 A HA 0.245 4.565 4.320 0.000 0.000 0.209 228 A C 1.205 178.826 177.584 0.063 0.000 1.161 228 A CA 0.526 52.594 52.037 0.052 0.000 0.782 228 A CB -0.326 18.711 19.000 0.062 0.000 0.816 228 A HN 0.483 nan 8.150 nan 0.000 0.477 229 R N -1.545 118.981 120.500 0.043 0.000 3.627 229 R HA -0.141 4.199 4.340 0.000 0.000 0.281 229 R C -0.584 175.755 176.300 0.066 0.000 1.140 229 R CA 0.611 56.738 56.100 0.046 0.000 0.761 229 R CB -2.330 27.996 30.300 0.042 0.000 1.181 229 R HN 0.302 nan 8.270 nan 0.000 0.472 230 V N 0.972 120.929 119.914 0.071 0.000 2.649 230 V HA 0.152 4.272 4.120 0.000 0.000 0.292 230 V C 0.501 176.641 176.094 0.077 0.000 1.055 230 V CA -0.042 62.309 62.300 0.085 0.000 1.023 230 V CB 1.674 33.541 31.823 0.073 0.000 0.992 230 V HN 0.160 nan 8.190 nan 0.000 0.480 231 Q N 4.869 124.718 119.800 0.081 0.000 2.365 231 Q HA 0.840 5.180 4.340 0.000 0.000 0.269 231 Q C -1.208 174.835 176.000 0.070 0.000 1.061 231 Q CA -0.517 55.331 55.803 0.075 0.000 0.816 231 Q CB 1.759 30.538 28.738 0.067 0.000 1.325 231 Q HN 0.713 nan 8.270 nan 0.000 0.446 232 L N 0.139 121.403 121.223 0.068 0.000 2.940 232 L HA 0.485 4.825 4.340 0.000 0.000 0.270 232 L C -0.797 176.101 176.870 0.046 0.000 1.030 232 L CA -0.773 54.099 54.840 0.054 0.000 0.928 232 L CB 1.539 43.627 42.059 0.049 0.000 1.506 232 L HN 0.735 nan 8.230 nan 0.000 0.405 233 Q N 0.237 120.056 119.800 0.031 0.000 2.423 233 Q HA 0.377 4.717 4.340 0.000 0.000 0.231 233 Q C 0.504 176.507 176.000 0.003 0.000 0.894 233 Q CA 0.731 56.544 55.803 0.017 0.000 0.938 233 Q CB 1.261 30.008 28.738 0.015 0.000 1.079 233 Q HN 0.875 nan 8.270 nan 0.000 0.552 234 G N 0.566 109.371 108.800 0.009 0.000 2.591 234 G HA2 0.566 4.526 3.960 0.000 0.000 0.306 234 G HA3 0.566 4.526 3.960 0.000 0.000 0.306 234 G C -2.069 172.839 174.900 0.013 0.000 1.334 234 G CA -0.361 44.739 45.100 0.001 0.000 0.981 234 G HN -0.004 nan 8.290 nan 0.000 0.491 235 L N 1.538 122.766 121.223 0.009 0.000 2.406 235 L HA 0.652 4.992 4.340 0.000 0.000 0.272 235 L C -1.606 175.282 176.870 0.029 0.000 0.980 235 L CA -0.816 54.044 54.840 0.034 0.000 0.831 235 L CB 2.265 44.367 42.059 0.072 0.000 1.253 235 L HN 0.442 nan 8.230 nan 0.000 0.406 236 D N 4.811 125.236 120.400 0.041 0.000 2.349 236 D HA 0.373 5.013 4.640 0.000 0.000 0.232 236 D C -0.104 176.236 176.300 0.067 0.000 1.071 236 D CA -0.081 53.949 54.000 0.051 0.000 0.832 236 D CB 1.094 41.925 40.800 0.051 0.000 1.086 236 D HN 0.657 nan 8.370 nan 0.000 0.504 237 L N 2.518 123.786 121.223 0.074 0.000 3.014 237 L HA 0.168 4.508 4.340 0.000 0.000 0.263 237 L C 0.783 177.709 176.870 0.094 0.000 1.207 237 L CA -0.427 54.464 54.840 0.085 0.000 1.017 237 L CB 0.120 42.233 42.059 0.090 0.000 1.360 237 L HN 0.267 nan 8.230 nan 0.000 0.560 238 S N -0.824 114.937 115.700 0.102 0.000 2.563 238 S HA 0.032 4.502 4.470 0.000 0.000 0.284 238 S C 0.705 175.402 174.600 0.163 0.000 1.331 238 S CA -0.073 58.181 58.200 0.091 0.000 1.047 238 S CB 0.130 63.386 63.200 0.093 0.000 0.859 238 S HN 0.504 nan 8.310 nan 0.000 0.514 239 H N -0.883 118.269 119.070 0.137 0.000 2.903 239 H HA -0.135 4.422 4.556 0.000 0.000 0.285 239 H C -0.684 174.683 175.328 0.064 0.000 1.231 239 H CA 0.933 57.033 56.048 0.088 0.000 1.135 239 H CB -2.098 27.672 29.762 0.012 0.000 1.328 239 H HN 0.745 nan 8.280 nan 0.000 0.388 240 N N -0.503 118.286 118.700 0.149 0.000 2.404 240 N HA 0.351 5.091 4.740 0.000 0.000 0.297 240 N C -0.400 175.165 175.510 0.092 0.000 1.163 240 N CA -0.466 52.647 53.050 0.105 0.000 0.864 240 N CB 1.308 39.845 38.487 0.084 0.000 1.247 240 N HN 0.016 nan 8.380 nan 0.000 0.510 241 S N 1.223 116.967 115.700 0.073 0.000 2.835 241 S HA 0.304 4.774 4.470 0.000 0.000 0.286 241 S C -0.199 174.433 174.600 0.053 0.000 1.194 241 S CA -0.551 57.686 58.200 0.063 0.000 1.031 241 S CB -0.558 62.675 63.200 0.054 0.000 1.216 241 S HN 0.266 nan 8.310 nan 0.000 0.502 242 L N 3.728 124.983 121.223 0.054 0.000 2.380 242 L HA 0.347 4.687 4.340 0.000 0.000 0.273 242 L C 0.823 177.717 176.870 0.040 0.000 1.138 242 L CA -0.272 54.597 54.840 0.049 0.000 0.832 242 L CB 0.428 42.520 42.059 0.054 0.000 1.124 242 L HN 0.373 nan 8.230 nan 0.000 0.454 243 R N 1.160 121.681 120.500 0.035 0.000 2.500 243 R HA 0.211 4.551 4.340 0.000 0.000 0.277 243 R C -0.784 175.531 176.300 0.026 0.000 1.026 243 R CA -0.812 55.305 56.100 0.028 0.000 1.058 243 R CB 0.709 31.023 30.300 0.023 0.000 1.078 243 R HN 0.434 nan 8.270 nan 0.000 0.509 244 D N 0.941 121.354 120.400 0.022 0.000 2.508 244 D HA 0.337 4.977 4.640 0.000 0.000 0.224 244 D C -1.109 175.200 176.300 0.016 0.000 1.171 244 D CA 0.497 54.508 54.000 0.018 0.000 1.006 244 D CB 0.429 41.238 40.800 0.015 0.000 1.073 244 D HN 0.560 nan 8.370 nan 0.000 0.513 245 A N 1.137 123.967 122.820 0.017 0.000 2.606 245 A HA 0.674 4.994 4.320 0.000 0.000 0.293 245 A C 0.856 178.447 177.584 0.013 0.000 1.082 245 A CA -0.217 51.828 52.037 0.013 0.000 0.685 245 A CB 0.876 19.883 19.000 0.011 0.000 1.284 245 A HN 0.309 nan 8.150 nan 0.000 0.408 246 A N 0.379 123.203 122.820 0.008 0.000 1.908 246 A HA 0.382 4.702 4.320 0.000 0.000 0.218 246 A C 2.191 179.777 177.584 0.002 0.000 1.181 246 A CA 2.691 54.732 52.037 0.006 0.000 0.627 246 A CB -1.199 17.801 19.000 0.001 0.000 0.818 246 A HN 2.990 nan 8.150 nan 0.000 0.445 247 G N -1.273 107.526 108.800 -0.002 0.000 2.536 247 G HA2 0.119 4.079 3.960 0.000 0.000 0.280 247 G HA3 0.119 4.079 3.960 0.000 0.000 0.280 247 G C 0.454 175.338 174.900 -0.026 0.000 1.152 247 G CA 0.609 45.702 45.100 -0.011 0.000 0.970 247 G HN 1.885 nan 8.290 nan 0.000 0.549 248 A N 1.849 124.643 122.820 -0.044 0.000 2.280 248 A HA 0.749 5.069 4.320 0.000 0.000 0.320 248 A C -0.287 177.266 177.584 -0.051 0.000 1.366 248 A CA -0.207 51.794 52.037 -0.058 0.000 0.938 248 A CB 1.163 20.107 19.000 -0.094 0.000 1.157 248 A HN 0.643 nan 8.150 nan 0.000 0.536 249 P HA -0.082 nan 4.420 nan 0.000 0.223 249 P C 0.403 177.687 177.300 -0.027 0.000 1.144 249 P CA 1.163 64.249 63.100 -0.022 0.000 0.783 249 P CB 0.405 32.095 31.700 -0.016 0.000 0.771 250 S N -1.489 114.183 115.700 -0.047 0.000 2.572 250 S HA 0.556 5.026 4.470 0.000 0.000 0.274 250 S C -1.767 172.778 174.600 -0.093 0.000 1.150 250 S CA -0.541 57.628 58.200 -0.051 0.000 0.944 250 S CB 1.097 64.276 63.200 -0.034 0.000 1.071 250 S HN 0.238 nan 8.310 nan 0.000 0.479 251 c N 4.426 122.954 118.600 -0.121 0.000 3.234 251 c HA 0.420 4.990 4.570 0.000 0.000 0.439 251 c C -1.987 171.976 174.090 -0.211 0.000 0.946 251 c CA -0.590 55.619 56.329 -0.200 0.000 1.193 251 c CB 0.573 42.882 42.510 -0.335 0.000 1.579 251 c HN 0.944 nan 8.230 nan 0.000 0.614 252 D N 3.349 123.667 120.400 -0.136 0.000 2.210 252 D HA 0.337 4.977 4.640 0.000 0.000 0.249 252 D C -0.254 176.021 176.300 -0.042 0.000 1.078 252 D CA 0.326 54.307 54.000 -0.033 0.000 0.875 252 D CB 1.048 41.858 40.800 0.016 0.000 1.175 252 D HN 0.621 nan 8.370 nan 0.000 0.440 253 W N 1.716 123.021 121.300 0.007 0.000 2.215 253 W HA 0.264 4.924 4.660 0.001 0.000 0.342 253 W C -1.541 174.984 176.519 0.010 0.000 1.237 253 W CA -1.486 55.864 57.345 0.008 0.000 1.283 253 W CB -0.358 29.107 29.460 0.007 0.000 1.131 253 W HN 0.178 nan 8.180 nan 0.000 0.606 254 P HA -0.079 nan 4.420 nan 0.000 0.264 254 P C 0.838 178.225 177.300 0.145 0.000 1.183 254 P CA 0.514 63.714 63.100 0.167 0.000 0.763 254 P CB 0.684 32.476 31.700 0.153 0.000 0.807 255 S N 2.264 118.023 115.700 0.100 0.000 2.402 255 S HA -0.269 4.201 4.470 0.000 0.000 0.233 255 S C 1.328 175.963 174.600 0.058 0.000 1.030 255 S CA 1.226 59.471 58.200 0.076 0.000 1.003 255 S CB -0.744 62.489 63.200 0.056 0.000 0.813 255 S HN 0.555 nan 8.310 nan 0.000 0.477 256 Q N 0.252 120.086 119.800 0.056 0.000 2.320 256 Q HA 0.351 4.691 4.340 0.000 0.000 0.201 256 Q C -0.256 175.759 176.000 0.026 0.000 0.910 256 Q CA -0.381 55.445 55.803 0.037 0.000 0.946 256 Q CB 0.029 28.789 28.738 0.037 0.000 1.062 256 Q HN 0.508 nan 8.270 nan 0.000 0.503 257 L N 2.410 123.651 121.223 0.031 0.000 2.477 257 L HA -0.010 4.330 4.340 0.000 0.000 0.272 257 L C 0.632 177.469 176.870 -0.055 0.000 1.157 257 L CA 0.943 55.779 54.840 -0.008 0.000 0.889 257 L CB 0.219 42.272 42.059 -0.010 0.000 1.158 257 L HN 0.221 nan 8.230 nan 0.000 0.473 258 N N 1.505 120.172 118.700 -0.054 0.000 2.143 258 N HA 0.058 4.798 4.740 0.000 0.000 0.222 258 N C -0.238 175.227 175.510 -0.075 0.000 1.264 258 N CA -0.273 52.739 53.050 -0.064 0.000 0.897 258 N CB 0.661 39.127 38.487 -0.035 0.000 1.092 258 N HN 0.474 nan 8.380 nan 0.000 0.516 259 S N 1.170 116.822 115.700 -0.079 0.000 2.779 259 S HA 0.464 4.934 4.470 0.000 0.000 0.293 259 S C -1.744 172.802 174.600 -0.090 0.000 1.150 259 S CA -0.646 57.512 58.200 -0.071 0.000 1.057 259 S CB 0.937 64.117 63.200 -0.035 0.000 1.021 259 S HN 0.280 nan 8.310 nan 0.000 0.485 260 L N 5.476 126.629 121.223 -0.117 0.000 2.325 260 L HA 0.656 4.996 4.340 0.000 0.000 0.281 260 L C -0.754 176.080 176.870 -0.061 0.000 1.004 260 L CA -0.245 54.520 54.840 -0.124 0.000 0.823 260 L CB 1.553 43.468 42.059 -0.240 0.000 1.236 260 L HN 0.638 nan 8.230 nan 0.000 0.415 261 N N 5.466 124.156 118.700 -0.018 0.000 2.469 261 N HA 0.368 5.108 4.740 0.000 0.000 0.253 261 N C -0.703 174.824 175.510 0.029 0.000 0.970 261 N CA -0.220 52.839 53.050 0.015 0.000 0.940 261 N CB 0.974 39.486 38.487 0.042 0.000 1.128 261 N HN 0.731 nan 8.380 nan 0.000 0.503 262 L N 1.971 123.207 121.223 0.021 0.000 3.218 262 L HA 0.231 4.571 4.340 0.000 0.000 0.279 262 L C 0.508 177.388 176.870 0.017 0.000 1.287 262 L CA -0.379 54.477 54.840 0.027 0.000 1.024 262 L CB 0.081 42.150 42.059 0.016 0.000 1.409 262 L HN 0.401 nan 8.230 nan 0.000 0.580 263 S N -0.824 114.899 115.700 0.039 0.000 2.562 263 S HA 0.510 4.980 4.470 0.000 0.000 0.275 263 S C 0.222 174.868 174.600 0.077 0.000 1.281 263 S CA -0.300 57.903 58.200 0.006 0.000 1.045 263 S CB 0.535 63.793 63.200 0.097 0.000 0.962 263 S HN 0.301 nan 8.310 nan 0.000 0.503 264 F N 0.271 120.174 119.950 -0.079 0.000 3.040 264 F HA -0.185 4.342 4.527 0.000 0.000 0.298 264 F C 1.242 176.973 175.800 -0.116 0.000 0.948 264 F CA 0.778 58.687 58.000 -0.152 0.000 1.022 264 F CB -2.512 36.193 39.000 -0.491 0.000 1.023 264 F HN 0.892 nan 8.300 nan 0.000 0.742 265 T N -3.476 111.115 114.554 0.061 0.000 3.145 265 T HA 0.492 4.842 4.350 0.000 0.000 0.281 265 T C 1.408 176.142 174.700 0.057 0.000 1.003 265 T CA 0.339 62.479 62.100 0.067 0.000 0.901 265 T CB 0.869 69.770 68.868 0.054 0.000 1.112 265 T HN 1.484 nan 8.240 nan 0.000 0.535 266 G N 1.711 110.541 108.800 0.051 0.000 2.203 266 G HA2 -0.218 3.742 3.960 0.000 0.000 0.263 266 G HA3 -0.218 3.742 3.960 0.000 0.000 0.263 266 G C -0.043 174.875 174.900 0.030 0.000 1.012 266 G CA 0.026 45.152 45.100 0.044 0.000 0.749 266 G HN 0.548 nan 8.290 nan 0.000 0.512 267 L N -0.457 120.778 121.223 0.021 0.000 2.490 267 L HA 0.336 4.676 4.340 0.000 0.000 0.274 267 L C 1.564 178.445 176.870 0.018 0.000 1.201 267 L CA 0.947 55.799 54.840 0.020 0.000 0.869 267 L CB 0.955 43.024 42.059 0.016 0.000 1.123 267 L HN 0.348 nan 8.230 nan 0.000 0.484 268 K N 1.769 122.181 120.400 0.019 0.000 2.391 268 K HA 0.219 4.539 4.320 0.000 0.000 0.197 268 K C -0.151 176.456 176.600 0.012 0.000 1.087 268 K CA -0.107 56.191 56.287 0.019 0.000 1.012 268 K CB 0.732 33.242 32.500 0.017 0.000 0.925 268 K HN 0.481 nan 8.250 nan 0.000 0.547 269 Q N 0.689 120.494 119.800 0.009 0.000 2.456 269 Q HA 0.315 4.655 4.340 0.000 0.000 0.283 269 Q C -0.734 175.267 176.000 0.002 0.000 1.084 269 Q CA -0.787 55.016 55.803 -0.000 0.000 0.801 269 Q CB 2.521 31.260 28.738 0.001 0.000 1.434 269 Q HN -0.156 nan 8.270 nan 0.000 0.419 270 V N 3.911 123.819 119.914 -0.009 0.000 2.521 270 V HA 0.168 4.288 4.120 0.000 0.000 0.286 270 V C -1.767 174.333 176.094 0.010 0.000 1.034 270 V CA -0.748 61.549 62.300 -0.005 0.000 1.045 270 V CB 0.376 32.187 31.823 -0.021 0.000 0.974 270 V HN 0.590 nan 8.190 nan 0.000 0.480 271 P HA 0.307 nan 4.420 nan 0.000 0.277 271 P C -0.563 176.768 177.300 0.052 0.000 1.240 271 P CA -0.561 62.564 63.100 0.042 0.000 0.798 271 P CB 1.132 32.868 31.700 0.060 0.000 0.979 272 K N -0.104 120.328 120.400 0.054 0.000 2.127 272 K HA 0.449 4.769 4.320 0.000 0.000 0.240 272 K C 0.838 177.500 176.600 0.103 0.000 1.024 272 K CA -0.134 56.190 56.287 0.062 0.000 0.918 272 K CB 0.036 32.560 32.500 0.040 0.000 1.108 272 K HN 0.793 nan 8.250 nan 0.000 0.485 273 G N 0.607 109.481 108.800 0.122 0.000 2.160 273 G HA2 -0.232 3.728 3.960 0.000 0.000 0.244 273 G HA3 -0.232 3.728 3.960 0.000 0.000 0.244 273 G C -0.112 175.046 174.900 0.430 0.000 1.022 273 G CA -0.063 45.152 45.100 0.192 0.000 0.741 273 G HN 0.310 nan 8.290 nan 0.000 0.508 274 L N -0.032 121.374 121.223 0.304 0.000 2.399 274 L HA 0.479 4.819 4.340 0.000 0.000 0.265 274 L C -1.469 175.481 176.870 0.133 0.000 1.089 274 L CA -2.332 52.637 54.840 0.216 0.000 0.802 274 L CB 0.746 42.820 42.059 0.025 0.000 1.180 274 L HN -0.095 nan 8.230 nan 0.000 0.454 275 P HA 0.006 nan 4.420 nan 0.000 0.269 275 P C -0.005 177.251 177.300 -0.073 0.000 1.217 275 P CA -0.055 62.891 63.100 -0.256 0.000 0.783 275 P CB 0.685 32.042 31.700 -0.572 0.000 0.898 276 A N 2.319 125.137 122.820 -0.003 0.000 1.902 276 A HA -0.120 4.200 4.320 0.000 0.000 0.217 276 A C 0.931 178.497 177.584 -0.030 0.000 1.181 276 A CA 1.600 53.638 52.037 0.002 0.000 0.623 276 A CB -0.552 18.462 19.000 0.023 0.000 0.818 276 A HN 0.591 nan 8.150 nan 0.000 0.443 277 K N -1.559 118.811 120.400 -0.049 0.000 2.498 277 K HA 0.594 4.914 4.320 0.000 0.000 0.254 277 K C -2.121 174.429 176.600 -0.082 0.000 0.933 277 K CA -0.705 55.549 56.287 -0.054 0.000 0.806 277 K CB 1.342 33.824 32.500 -0.030 0.000 1.301 277 K HN 0.083 nan 8.250 nan 0.000 0.432 278 L N 1.586 122.760 121.223 -0.081 0.000 2.415 278 L HA 0.424 4.764 4.340 0.000 0.000 0.256 278 L C 0.412 177.245 176.870 -0.062 0.000 1.010 278 L CA -0.177 54.607 54.840 -0.094 0.000 0.826 278 L CB 2.275 44.254 42.059 -0.132 0.000 1.405 278 L HN 0.872 nan 8.230 nan 0.000 0.410 279 S N -0.106 115.561 115.700 -0.054 0.000 2.421 279 S HA 0.172 4.642 4.470 0.000 0.000 0.224 279 S C 0.173 174.752 174.600 -0.036 0.000 1.035 279 S CA 0.688 58.866 58.200 -0.036 0.000 0.953 279 S CB 0.456 63.639 63.200 -0.027 0.000 0.810 279 S HN 0.471 nan 8.310 nan 0.000 0.497 280 V N 1.170 121.057 119.914 -0.045 0.000 2.841 280 V HA 0.673 4.793 4.120 0.000 0.000 0.310 280 V C -1.736 174.325 176.094 -0.056 0.000 1.090 280 V CA -0.817 61.459 62.300 -0.040 0.000 0.930 280 V CB 2.043 33.852 31.823 -0.023 0.000 1.014 280 V HN 0.261 nan 8.190 nan 0.000 0.425 281 L N 5.003 126.197 121.223 -0.048 0.000 2.457 281 L HA 0.568 4.908 4.340 0.000 0.000 0.266 281 L C -1.453 175.397 176.870 -0.033 0.000 0.979 281 L CA -0.154 54.653 54.840 -0.055 0.000 0.857 281 L CB 1.578 43.599 42.059 -0.064 0.000 1.213 281 L HN 0.904 nan 8.230 nan 0.000 0.418 282 D N 4.968 125.355 120.400 -0.022 0.000 2.428 282 D HA 0.169 4.809 4.640 0.000 0.000 0.221 282 D C 0.125 176.416 176.300 -0.015 0.000 1.123 282 D CA -0.286 53.710 54.000 -0.007 0.000 0.869 282 D CB 1.227 42.039 40.800 0.021 0.000 1.032 282 D HN 0.333 nan 8.370 nan 0.000 0.506 283 L N 3.193 124.398 121.223 -0.031 0.000 2.965 283 L HA 0.183 4.523 4.340 0.000 0.000 0.254 283 L C 0.491 177.309 176.870 -0.087 0.000 1.220 283 L CA -0.078 54.737 54.840 -0.040 0.000 1.023 283 L CB -0.713 41.333 42.059 -0.022 0.000 1.355 283 L HN 0.296 nan 8.230 nan 0.000 0.545 284 S N -1.920 113.707 115.700 -0.122 0.000 2.603 284 S HA 0.262 4.732 4.470 0.000 0.000 0.268 284 S C 0.192 174.576 174.600 -0.361 0.000 1.317 284 S CA -0.250 57.797 58.200 -0.254 0.000 1.012 284 S CB 0.151 63.211 63.200 -0.234 0.000 0.926 284 S HN 0.267 nan 8.310 nan 0.000 0.539 285 Y N -0.366 119.659 120.300 -0.458 0.000 3.234 285 Y HA -0.206 4.344 4.550 0.000 0.000 0.207 285 Y C 0.375 176.014 175.900 -0.434 0.000 1.316 285 Y CA 0.495 58.240 58.100 -0.591 0.000 1.309 285 Y CB -2.255 35.423 38.460 -1.303 0.000 1.408 285 Y HN 0.684 nan 8.280 nan 0.000 0.544 286 N N 0.116 118.722 118.700 -0.157 0.000 3.184 286 N HA 0.506 5.246 4.740 0.000 0.000 0.353 286 N C 0.380 175.871 175.510 -0.032 0.000 1.441 286 N CA -0.846 52.162 53.050 -0.070 0.000 0.723 286 N CB 0.698 39.154 38.487 -0.051 0.000 1.547 286 N HN 0.195 nan 8.380 nan 0.000 0.624 287 R N 0.648 121.149 120.500 0.002 0.000 2.865 287 R HA 0.398 4.738 4.340 0.000 0.000 0.370 287 R C -0.476 175.849 176.300 0.042 0.000 1.168 287 R CA -0.237 55.874 56.100 0.018 0.000 1.058 287 R CB -0.194 30.120 30.300 0.023 0.000 1.419 287 R HN 0.323 nan 8.270 nan 0.000 0.580 288 L N 1.187 122.454 121.223 0.073 0.000 2.410 288 L HA 0.111 4.451 4.340 0.000 0.000 0.273 288 L C 0.822 177.804 176.870 0.186 0.000 1.144 288 L CA 0.102 55.016 54.840 0.122 0.000 0.863 288 L CB 0.684 42.849 42.059 0.176 0.000 1.140 288 L HN 0.097 nan 8.230 nan 0.000 0.463 289 D N 1.869 122.335 120.400 0.110 0.000 2.360 289 D HA 0.093 4.733 4.640 0.000 0.000 0.210 289 D C 0.457 176.817 176.300 0.100 0.000 1.047 289 D CA 0.532 54.601 54.000 0.114 0.000 0.854 289 D CB 0.641 41.474 40.800 0.055 0.000 0.936 289 D HN 0.327 nan 8.370 nan 0.000 0.514 290 R N 1.102 121.596 120.500 -0.010 0.000 2.574 290 R HA 0.229 4.569 4.340 0.000 0.000 0.288 290 R C -0.810 175.141 176.300 -0.581 0.000 1.004 290 R CA -0.776 55.217 56.100 -0.178 0.000 0.895 290 R CB 1.659 31.883 30.300 -0.127 0.000 1.191 290 R HN -0.074 nan 8.270 nan 0.000 0.444 291 N N 2.930 121.050 118.700 -0.966 0.000 2.411 291 N HA 0.057 4.797 4.740 0.000 0.000 0.261 291 N C -2.232 172.897 175.510 -0.635 0.000 1.248 291 N CA -0.552 51.634 53.050 -1.441 0.000 0.885 291 N CB 0.464 38.428 38.487 -0.872 0.000 1.062 291 N HN 0.150 nan 8.380 nan 0.000 0.471 292 P HA -0.014 nan 4.420 nan 0.000 0.262 292 P C -0.420 176.776 177.300 -0.174 0.000 1.182 292 P CA 0.214 63.169 63.100 -0.242 0.000 0.761 292 P CB 0.554 32.155 31.700 -0.165 0.000 0.795 293 S N 5.465 121.090 115.700 -0.125 0.000 2.632 293 S HA 0.090 4.560 4.470 0.000 0.000 0.254 293 S C -0.892 173.668 174.600 -0.066 0.000 1.291 293 S CA -0.648 57.499 58.200 -0.088 0.000 0.974 293 S CB -0.642 62.517 63.200 -0.068 0.000 1.016 293 S HN 0.496 nan 8.310 nan 0.000 0.579 294 P HA -0.083 nan 4.420 nan 0.000 0.208 294 P C 0.550 177.832 177.300 -0.030 0.000 1.203 294 P CA 1.209 64.287 63.100 -0.036 0.000 0.920 294 P CB -0.140 31.543 31.700 -0.029 0.000 0.769 295 D N -0.399 119.987 120.400 -0.024 0.000 2.310 295 D HA -0.132 4.508 4.640 0.000 0.000 0.212 295 D C 1.989 178.278 176.300 -0.017 0.000 0.965 295 D CA 0.667 54.657 54.000 -0.017 0.000 0.879 295 D CB -0.143 40.650 40.800 -0.012 0.000 0.921 295 D HN 0.400 nan 8.370 nan 0.000 0.510 296 E N -0.378 119.807 120.200 -0.026 0.000 2.160 296 E HA -0.158 4.192 4.350 0.000 0.000 0.195 296 E C 0.309 176.895 176.600 -0.023 0.000 0.991 296 E CA 0.612 56.997 56.400 -0.026 0.000 0.810 296 E CB 0.275 29.949 29.700 -0.043 0.000 0.742 296 E HN 0.000 nan 8.360 nan 0.000 0.466 297 L N -0.139 121.066 121.223 -0.029 0.000 2.332 297 L HA 0.426 4.766 4.340 0.000 0.000 0.269 297 L C -2.160 174.694 176.870 -0.026 0.000 1.016 297 L CA -2.458 52.364 54.840 -0.029 0.000 0.809 297 L CB 1.232 43.269 42.059 -0.036 0.000 1.280 297 L HN -0.112 nan 8.230 nan 0.000 0.447 298 P HA 0.315 nan 4.420 nan 0.000 0.284 298 P C -1.365 175.914 177.300 -0.035 0.000 1.292 298 P CA -0.757 62.322 63.100 -0.035 0.000 0.800 298 P CB 0.445 32.109 31.700 -0.060 0.000 1.188 299 Q N -0.068 119.713 119.800 -0.032 0.000 2.293 299 Q HA 0.342 4.682 4.340 0.000 0.000 0.263 299 Q C -0.836 175.143 176.000 -0.035 0.000 1.002 299 Q CA -0.102 55.684 55.803 -0.028 0.000 0.910 299 Q CB 0.463 29.187 28.738 -0.022 0.000 1.185 299 Q HN 0.146 nan 8.270 nan 0.000 0.401 300 V N 1.663 121.558 119.914 -0.032 0.000 2.656 300 V HA 0.316 4.436 4.120 0.000 0.000 0.307 300 V C 0.878 176.956 176.094 -0.026 0.000 1.051 300 V CA -0.334 61.945 62.300 -0.035 0.000 0.893 300 V CB 1.803 33.604 31.823 -0.037 0.000 0.999 300 V HN 1.010 nan 8.190 nan 0.000 0.426 301 G N 2.774 111.558 108.800 -0.026 0.000 2.396 301 G HA2 -0.050 3.910 3.960 0.000 0.000 0.214 301 G HA3 -0.050 3.910 3.960 0.000 0.000 0.214 301 G C 0.473 175.364 174.900 -0.016 0.000 1.166 301 G CA 0.257 45.346 45.100 -0.018 0.000 0.793 301 G HN 0.631 nan 8.290 nan 0.000 0.533 302 N N -0.594 118.095 118.700 -0.018 0.000 2.504 302 N HA 0.460 5.200 4.740 0.000 0.000 0.280 302 N C -2.000 173.500 175.510 -0.017 0.000 1.052 302 N CA -0.675 52.367 53.050 -0.014 0.000 0.887 302 N CB 1.602 40.084 38.487 -0.010 0.000 1.323 302 N HN 0.038 nan 8.380 nan 0.000 0.509 303 L N 2.581 123.796 121.223 -0.014 0.000 2.341 303 L HA 0.577 4.917 4.340 0.000 0.000 0.278 303 L C -0.826 176.036 176.870 -0.013 0.000 1.005 303 L CA -0.261 54.570 54.840 -0.014 0.000 0.818 303 L CB 1.820 43.872 42.059 -0.011 0.000 1.259 303 L HN 0.380 nan 8.230 nan 0.000 0.418 304 S N 4.442 120.131 115.700 -0.018 0.000 2.502 304 S HA 0.691 5.161 4.470 0.000 0.000 0.304 304 S C -0.028 174.543 174.600 -0.049 0.000 1.097 304 S CA -0.469 57.711 58.200 -0.033 0.000 1.045 304 S CB 0.814 64.000 63.200 -0.023 0.000 1.019 304 S HN 0.732 nan 8.310 nan 0.000 0.481 305 L N 3.123 124.299 121.223 -0.078 0.000 3.520 305 L HA 0.351 4.691 4.340 0.000 0.000 0.323 305 L C 0.530 177.246 176.870 -0.256 0.000 1.246 305 L CA -0.165 54.624 54.840 -0.083 0.000 1.085 305 L CB 0.354 42.465 42.059 0.086 0.000 1.477 305 L HN 0.540 nan 8.230 nan 0.000 0.624 306 K N 0.920 121.137 120.400 -0.306 0.000 2.527 306 K HA 0.159 4.479 4.320 0.000 0.000 0.278 306 K C 1.253 177.370 176.600 -0.805 0.000 0.981 306 K CA 1.405 57.423 56.287 -0.449 0.000 1.009 306 K CB 0.462 32.758 32.500 -0.339 0.000 0.895 306 K HN 0.225 nan 8.250 nan 0.000 0.493 307 G N 2.479 110.828 108.800 -0.752 0.000 2.268 307 G HA2 -0.299 3.661 3.960 0.000 0.000 0.240 307 G HA3 -0.299 3.661 3.960 0.000 0.000 0.240 307 G C -0.038 174.579 174.900 -0.472 0.000 1.010 307 G CA 0.304 44.904 45.100 -0.834 0.000 0.618 307 G HN 0.748 nan 8.290 nan 0.000 0.516 308 N N 1.682 120.116 118.700 -0.443 0.000 2.371 308 N HA 0.414 5.154 4.740 0.000 0.000 0.243 308 N C -1.342 174.011 175.510 -0.261 0.000 1.287 308 N CA -0.520 52.370 53.050 -0.266 0.000 0.911 308 N CB 0.843 39.246 38.487 -0.140 0.000 1.142 308 N HN 0.069 nan 8.380 nan 0.000 0.451 309 P HA -0.085 nan 4.420 nan 0.000 0.219 309 P C 0.904 178.169 177.300 -0.057 0.000 1.150 309 P CA 0.834 63.894 63.100 -0.067 0.000 0.814 309 P CB 0.009 31.712 31.700 0.006 0.000 0.787 310 F N -0.920 118.997 119.950 -0.054 0.000 2.307 310 F HA -0.088 4.438 4.527 -0.001 0.000 0.301 310 F C 1.530 177.300 175.800 -0.050 0.000 1.076 310 F CA 1.258 59.230 58.000 -0.046 0.000 1.383 310 F CB -1.491 37.482 39.000 -0.046 0.000 1.055 310 F HN -0.184 nan 8.300 nan 0.000 0.526 311 L N 0.557 121.279 121.223 -0.834 0.000 2.249 311 L HA 0.040 4.380 4.340 0.000 0.000 0.207 311 L C 0.389 177.086 176.870 -0.288 0.000 1.090 311 L CA 0.297 54.757 54.840 -0.634 0.000 0.802 311 L CB -0.759 40.813 42.059 -0.811 0.000 0.947 311 L HN 0.195 nan 8.230 nan 0.000 0.453 312 D N -0.930 119.329 120.400 -0.235 0.000 2.458 312 D HA -0.069 4.571 4.640 0.000 0.000 0.243 312 D C 0.230 176.482 176.300 -0.079 0.000 1.146 312 D CA 0.255 54.176 54.000 -0.132 0.000 0.877 312 D CB 1.037 41.778 40.800 -0.098 0.000 1.176 312 D HN -0.150 nan 8.370 nan 0.000 0.461 313 S N 0.955 116.620 115.700 -0.059 0.000 2.327 313 S HA 0.445 4.915 4.470 0.000 0.000 0.203 313 S C -0.045 174.540 174.600 -0.025 0.000 1.326 313 S CA -0.112 58.068 58.200 -0.033 0.000 1.248 313 S CB -0.738 62.444 63.200 -0.029 0.000 1.199 313 S HN 0.651 nan 8.310 nan 0.000 0.422 314 E N 0.000 120.186 120.200 -0.023 0.000 2.725 314 E HA 0.000 4.350 4.350 0.000 0.000 0.291 314 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 314 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 314 E HN 0.000 nan 8.360 nan 0.000 0.440