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 1p1h_1_C DATA FIRST_RESID 10 DATA SEQUENCE TSVKVVTDKC TYKDNELLTK YSYENAVVTK TASGRFDVTP TVQDYVFKLD DATA SEQUENCE LKKPEKLGIM LIGLGGNNGS TLVASVLANK HNVEFQTKEG VKQPNYFGSM DATA SEQUENCE TQCSTLKLGI DAEGNDVYAP FNSLLPMVSP NDFVVSGWDI NNADLYEAMQ DATA SEQUENCE RSQVLEYDLQ QRLKAKMSLV KPLPSIYYPD FIAANQDERA NNCINLDEKG DATA SEQUENCE NVTTRGKWTH LQRIRRDIQN FKEENALDKV IVLWTANTER YVEVSPGVND DATA SEQUENCE TMENLLQSIK NDHEEIAPST IFAAASILEG VPYINGSPQN TFVPGLVQLA DATA SEQUENCE EHEGTFIAGD DLKSGQTKLK SVLAQFLVDA GIKPVSIASY NHLGNNDGYN DATA SEQUENCE LSAPKQFRSK EISKSSVIDD IIASNDILYN DKLGKKVDHC IVIKYMKPVG DATA SEQUENCE DSKVAMDEYY SELMLGGHNR ISIHNVCEDS LLATPLIIDL LVMTEFCTRV DATA SEQUENCE SYKKVDXXXX XXXKFENFYP VLTFLSYWLK APLTRPGFHP VNGLNKQRTA DATA SEQUENCE LENFLRLLIG LPSQNELRFE ERLL 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.699 174.700 -0.002 0.000 1.109 10 T CA 0.000 62.102 62.100 0.003 0.000 1.349 10 T CB 0.000 68.873 68.868 0.009 0.000 0.612 11 S N 0.065 115.758 115.700 -0.010 0.000 2.550 11 S HA 0.719 5.187 4.470 -0.003 0.000 0.270 11 S C -1.274 173.310 174.600 -0.026 0.000 1.145 11 S CA -0.618 57.572 58.200 -0.018 0.000 0.852 11 S CB 1.746 64.934 63.200 -0.021 0.000 1.119 11 S HN 0.976 nan 8.310 nan 0.000 0.465 12 V N 3.669 123.564 119.914 -0.031 0.000 2.427 12 V HA 0.561 4.679 4.120 -0.003 0.000 0.286 12 V C 0.011 176.075 176.094 -0.049 0.000 1.034 12 V CA -0.559 61.720 62.300 -0.036 0.000 0.893 12 V CB 1.329 33.131 31.823 -0.036 0.000 0.982 12 V HN 0.784 nan 8.190 nan 0.000 0.452 13 K N 3.960 124.328 120.400 -0.054 0.000 2.483 13 K HA 0.628 4.946 4.320 -0.003 0.000 0.256 13 K C -1.617 174.956 176.600 -0.044 0.000 0.961 13 K CA -0.457 55.781 56.287 -0.082 0.000 0.873 13 K CB 1.743 34.190 32.500 -0.089 0.000 1.107 13 K HN 0.510 nan 8.250 nan 0.000 0.432 14 V N 4.908 124.810 119.914 -0.019 0.000 2.328 14 V HA 0.182 4.301 4.120 -0.003 0.000 0.278 14 V C -0.038 176.081 176.094 0.042 0.000 1.021 14 V CA -0.997 61.316 62.300 0.022 0.000 0.838 14 V CB 1.449 33.305 31.823 0.054 0.000 0.999 14 V HN 0.512 nan 8.190 nan 0.000 0.447 15 V N 5.242 125.172 119.914 0.026 0.000 2.400 15 V HA 0.326 4.444 4.120 -0.003 0.000 0.263 15 V C 0.559 176.685 176.094 0.054 0.000 1.026 15 V CA 0.823 63.144 62.300 0.034 0.000 1.077 15 V CB 0.451 32.286 31.823 0.020 0.000 1.054 15 V HN 1.018 nan 8.190 nan 0.000 0.477 16 T N 2.842 117.443 114.554 0.077 0.000 3.159 16 T HA 0.195 4.543 4.350 -0.003 0.000 0.343 16 T C 0.131 174.887 174.700 0.092 0.000 1.364 16 T CA -0.553 61.596 62.100 0.082 0.000 1.102 16 T CB 1.564 70.487 68.868 0.092 0.000 1.263 16 T HN 0.765 nan 8.240 nan 0.000 0.477 17 D N 3.188 123.633 120.400 0.076 0.000 2.344 17 D HA 0.095 4.734 4.640 -0.003 0.000 0.242 17 D C 0.863 177.210 176.300 0.078 0.000 1.159 17 D CA -0.190 53.853 54.000 0.073 0.000 0.859 17 D CB 0.400 41.234 40.800 0.057 0.000 0.925 17 D HN 0.535 nan 8.370 nan 0.000 0.510 18 K N -0.488 119.966 120.400 0.091 0.000 2.334 18 K HA 0.142 4.460 4.320 -0.003 0.000 0.195 18 K C 0.168 176.818 176.600 0.084 0.000 1.045 18 K CA 0.122 56.468 56.287 0.098 0.000 1.004 18 K CB 0.749 33.320 32.500 0.118 0.000 0.837 18 K HN 0.130 nan 8.250 nan 0.000 0.510 19 C N 1.422 120.769 119.300 0.078 0.000 2.322 19 C HA 0.358 4.816 4.460 -0.003 0.000 0.324 19 C C 0.158 175.154 174.990 0.010 0.000 1.284 19 C CA -0.808 58.205 59.018 -0.007 0.000 1.606 19 C CB 1.157 28.897 27.740 -0.000 0.000 2.251 19 C HN 0.188 nan 8.230 nan 0.000 0.502 20 T N 3.146 117.646 114.554 -0.090 0.000 3.149 20 T HA 0.232 4.580 4.350 -0.003 0.000 0.373 20 T C -0.647 174.008 174.700 -0.075 0.000 1.364 20 T CA -0.086 62.007 62.100 -0.011 0.000 1.110 20 T CB -0.376 68.498 68.868 0.009 0.000 1.127 20 T HN 0.515 nan 8.240 nan 0.000 0.576 21 Y N 2.829 123.142 120.300 0.022 0.000 2.573 21 Y HA 0.227 4.775 4.550 -0.003 0.000 0.346 21 Y C 1.280 177.185 175.900 0.008 0.000 1.198 21 Y CA -0.436 57.670 58.100 0.012 0.000 1.627 21 Y CB -0.062 38.404 38.460 0.010 0.000 1.457 21 Y HN 0.432 nan 8.280 nan 0.000 0.483 22 K N 0.949 121.396 120.400 0.080 0.000 3.018 22 K HA 0.047 4.366 4.320 -0.003 0.000 0.341 22 K C -0.242 176.392 176.600 0.056 0.000 1.018 22 K CA -0.435 55.884 56.287 0.053 0.000 1.146 22 K CB 0.199 32.706 32.500 0.013 0.000 1.160 22 K HN 0.422 nan 8.250 nan 0.000 0.471 23 D N 2.102 122.520 120.400 0.030 0.000 2.494 23 D HA 0.088 4.726 4.640 -0.003 0.000 0.217 23 D C -0.891 175.420 176.300 0.018 0.000 1.153 23 D CA 0.213 54.229 54.000 0.026 0.000 0.954 23 D CB -0.201 40.608 40.800 0.015 0.000 1.034 23 D HN 0.420 nan 8.370 nan 0.000 0.518 24 N N 2.337 121.056 118.700 0.032 0.000 2.756 24 N HA -0.172 4.566 4.740 -0.003 0.000 0.248 24 N C -1.075 174.431 175.510 -0.006 0.000 1.062 24 N CA 0.829 53.892 53.050 0.021 0.000 0.696 24 N CB -0.380 38.113 38.487 0.010 0.000 0.946 24 N HN 0.413 nan 8.380 nan 0.000 0.548 25 E N 0.178 120.371 120.200 -0.011 0.000 2.551 25 E HA 0.160 4.508 4.350 -0.003 0.000 0.321 25 E C -1.188 175.358 176.600 -0.090 0.000 0.975 25 E CA -0.661 55.702 56.400 -0.062 0.000 0.784 25 E CB 0.828 30.487 29.700 -0.069 0.000 1.493 25 E HN 0.244 nan 8.360 nan 0.000 0.385 26 L N 3.640 124.780 121.223 -0.139 0.000 2.290 26 L HA 0.420 4.758 4.340 -0.003 0.000 0.284 26 L C -1.165 175.581 176.870 -0.207 0.000 1.078 26 L CA -0.068 54.604 54.840 -0.279 0.000 0.815 26 L CB 0.395 42.240 42.059 -0.357 0.000 1.162 26 L HN 0.435 nan 8.230 nan 0.000 0.435 27 L N 5.400 126.513 121.223 -0.184 0.000 2.333 27 L HA 0.595 4.933 4.340 -0.003 0.000 0.280 27 L C -0.434 176.422 176.870 -0.023 0.000 1.004 27 L CA -0.283 54.523 54.840 -0.057 0.000 0.820 27 L CB 1.909 43.965 42.059 -0.005 0.000 1.247 27 L HN 0.629 nan 8.230 nan 0.000 0.416 28 T N 2.434 117.043 114.554 0.091 0.000 2.881 28 T HA 0.366 4.714 4.350 -0.003 0.000 0.290 28 T C -0.584 174.275 174.700 0.266 0.000 1.000 28 T CA -0.849 61.336 62.100 0.142 0.000 0.978 28 T CB 1.817 70.756 68.868 0.119 0.000 0.997 28 T HN 0.345 nan 8.240 nan 0.000 0.443 29 K N 2.178 122.715 120.400 0.229 0.000 2.205 29 K HA 0.524 4.842 4.320 -0.003 0.000 0.279 29 K C -1.279 175.549 176.600 0.380 0.000 1.027 29 K CA -0.682 55.756 56.287 0.252 0.000 0.932 29 K CB 0.924 33.519 32.500 0.158 0.000 1.032 29 K HN 0.603 nan 8.250 nan 0.000 0.466 30 Y N 0.418 120.886 120.300 0.280 0.000 2.442 30 Y HA 0.168 4.717 4.550 -0.002 0.000 0.330 30 Y C -1.222 174.885 175.900 0.346 0.000 1.100 30 Y CA -0.670 57.632 58.100 0.336 0.000 1.034 30 Y CB 2.076 40.842 38.460 0.511 0.000 1.285 30 Y HN 0.548 nan 8.280 nan 0.000 0.440 31 S N 6.354 121.738 115.700 -0.526 0.000 2.448 31 S HA 0.304 4.773 4.470 -0.003 0.000 0.320 31 S C -1.476 172.778 174.600 -0.578 0.000 1.071 31 S CA -0.372 57.623 58.200 -0.341 0.000 1.113 31 S CB -0.139 62.941 63.200 -0.200 0.000 0.972 31 S HN 0.594 nan 8.310 nan 0.000 0.465 32 Y N 4.529 124.731 120.300 -0.163 0.000 2.383 32 Y HA 0.428 4.976 4.550 -0.004 0.000 0.344 32 Y C 0.062 176.018 175.900 0.093 0.000 0.986 32 Y CA -0.279 57.892 58.100 0.118 0.000 1.175 32 Y CB 0.448 39.247 38.460 0.565 0.000 1.152 32 Y HN 0.608 nan 8.280 nan 0.000 0.511 33 E N 4.878 124.794 120.200 -0.474 0.000 2.214 33 E HA 0.305 4.653 4.350 -0.003 0.000 0.274 33 E C -0.964 175.269 176.600 -0.612 0.000 0.977 33 E CA -0.823 55.324 56.400 -0.422 0.000 0.827 33 E CB 1.581 31.158 29.700 -0.205 0.000 1.130 33 E HN 0.741 nan 8.360 nan 0.000 0.394 34 N N 0.244 118.719 118.700 -0.374 0.000 3.449 34 N HA 0.698 5.436 4.740 -0.003 0.000 0.312 34 N C -2.197 173.256 175.510 -0.096 0.000 1.582 34 N CA -0.398 52.511 53.050 -0.234 0.000 0.850 34 N CB 1.729 40.103 38.487 -0.188 0.000 1.822 34 N HN 0.464 nan 8.380 nan 0.000 0.577 35 A N -0.248 122.551 122.820 -0.035 0.000 2.589 35 A HA 0.618 4.937 4.320 -0.003 0.000 0.296 35 A C -1.784 175.806 177.584 0.010 0.000 1.062 35 A CA -0.465 51.564 52.037 -0.013 0.000 0.686 35 A CB 1.066 20.056 19.000 -0.015 0.000 1.282 35 A HN 0.332 nan 8.150 nan 0.000 0.404 36 V N 1.600 121.523 119.914 0.015 0.000 2.417 36 V HA 0.596 4.714 4.120 -0.003 0.000 0.291 36 V C -0.250 175.862 176.094 0.031 0.000 1.024 36 V CA -0.505 61.808 62.300 0.021 0.000 0.861 36 V CB 1.411 33.245 31.823 0.018 0.000 0.985 36 V HN 0.746 nan 8.190 nan 0.000 0.436 37 V N 3.550 123.489 119.914 0.043 0.000 2.667 37 V HA 0.807 4.926 4.120 -0.003 0.000 0.308 37 V C 0.129 176.271 176.094 0.079 0.000 1.048 37 V CA -0.486 61.863 62.300 0.083 0.000 0.928 37 V CB 2.128 34.024 31.823 0.122 0.000 1.004 37 V HN 1.009 nan 8.190 nan 0.000 0.444 38 T N 0.411 115.016 114.554 0.084 0.000 2.893 38 T HA 0.625 4.974 4.350 -0.003 0.000 0.293 38 T C -0.950 173.747 174.700 -0.005 0.000 1.027 38 T CA -0.879 61.239 62.100 0.031 0.000 0.988 38 T CB 2.063 70.934 68.868 0.005 0.000 1.043 38 T HN 0.691 nan 8.240 nan 0.000 0.461 39 K N 2.605 122.945 120.400 -0.101 0.000 2.394 39 K HA 0.471 4.790 4.320 -0.003 0.000 0.260 39 K C 0.307 176.768 176.600 -0.231 0.000 0.967 39 K CA -0.535 55.562 56.287 -0.317 0.000 0.855 39 K CB 1.239 33.435 32.500 -0.508 0.000 1.101 39 K HN 0.940 nan 8.250 nan 0.000 0.433 40 T N 0.952 115.375 114.554 -0.217 0.000 2.860 40 T HA 0.181 4.529 4.350 -0.003 0.000 0.299 40 T C 1.397 176.010 174.700 -0.144 0.000 1.045 40 T CA -0.072 61.944 62.100 -0.140 0.000 1.071 40 T CB 1.488 70.294 68.868 -0.103 0.000 0.985 40 T HN 0.589 nan 8.240 nan 0.000 0.537 41 A N 1.850 124.614 122.820 -0.095 0.000 1.972 41 A HA -0.037 4.281 4.320 -0.003 0.000 0.219 41 A C 2.563 180.100 177.584 -0.078 0.000 1.169 41 A CA 1.781 53.771 52.037 -0.079 0.000 0.635 41 A CB -1.365 17.603 19.000 -0.052 0.000 0.810 41 A HN 1.215 nan 8.150 nan 0.000 0.446 42 S N -1.765 113.890 115.700 -0.074 0.000 2.507 42 S HA 0.292 4.760 4.470 -0.003 0.000 0.235 42 S C 1.416 175.970 174.600 -0.076 0.000 0.988 42 S CA 1.159 59.323 58.200 -0.060 0.000 0.944 42 S CB -0.462 62.710 63.200 -0.047 0.000 0.762 42 S HN 1.956 nan 8.310 nan 0.000 0.526 43 G N 0.725 109.446 108.800 -0.130 0.000 2.138 43 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.193 43 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.193 43 G C -0.079 174.688 174.900 -0.222 0.000 0.998 43 G CA -0.129 44.866 45.100 -0.175 0.000 0.668 43 G HN 0.732 nan 8.290 nan 0.000 0.516 44 R N -0.391 119.981 120.500 -0.214 0.000 2.407 44 R HA 0.708 5.046 4.340 -0.003 0.000 0.303 44 R C -0.662 175.496 176.300 -0.235 0.000 0.981 44 R CA -0.758 55.261 56.100 -0.136 0.000 0.905 44 R CB 0.378 30.651 30.300 -0.045 0.000 1.099 44 R HN -0.012 nan 8.270 nan 0.000 0.459 45 F N 2.855 122.803 119.950 -0.002 0.000 2.405 45 F HA 0.254 4.779 4.527 -0.003 0.000 0.355 45 F C 0.052 175.850 175.800 -0.004 0.000 1.121 45 F CA -0.339 57.659 58.000 -0.003 0.000 1.112 45 F CB 1.359 40.358 39.000 -0.002 0.000 1.126 45 F HN 0.318 nan 8.300 nan 0.000 0.481 46 D N 4.158 124.641 120.400 0.138 0.000 2.373 46 D HA 0.298 4.936 4.640 -0.003 0.000 0.227 46 D C -0.610 175.742 176.300 0.087 0.000 1.091 46 D CA -0.019 54.031 54.000 0.084 0.000 0.840 46 D CB 2.154 42.975 40.800 0.037 0.000 1.060 46 D HN 0.119 nan 8.370 nan 0.000 0.502 47 V N 2.409 122.367 119.914 0.074 0.000 2.435 47 V HA 0.365 4.483 4.120 -0.003 0.000 0.290 47 V C 0.402 176.513 176.094 0.028 0.000 1.030 47 V CA -0.419 61.911 62.300 0.051 0.000 0.881 47 V CB 1.833 33.679 31.823 0.037 0.000 0.983 47 V HN 0.446 nan 8.190 nan 0.000 0.445 48 T N 6.564 121.130 114.554 0.020 0.000 2.864 48 T HA 0.404 4.752 4.350 -0.003 0.000 0.310 48 T C -2.634 172.066 174.700 0.001 0.000 1.040 48 T CA -1.183 60.923 62.100 0.010 0.000 0.977 48 T CB 1.569 70.444 68.868 0.010 0.000 0.976 48 T HN 0.409 nan 8.240 nan 0.000 0.459 49 P HA 0.215 nan 4.420 nan 0.000 0.268 49 P C -0.202 177.086 177.300 -0.021 0.000 1.208 49 P CA -0.092 62.995 63.100 -0.020 0.000 0.777 49 P CB 0.402 32.088 31.700 -0.022 0.000 0.875 50 T N -0.841 113.691 114.554 -0.036 0.000 2.952 50 T HA 0.606 4.954 4.350 -0.003 0.000 0.305 50 T C -0.957 173.713 174.700 -0.050 0.000 1.064 50 T CA -0.778 61.307 62.100 -0.025 0.000 1.008 50 T CB 1.143 70.014 68.868 0.005 0.000 1.078 50 T HN 0.223 nan 8.240 nan 0.000 0.459 51 V N 1.722 121.618 119.914 -0.031 0.000 2.960 51 V HA 0.924 5.042 4.120 -0.003 0.000 0.315 51 V C -1.701 174.396 176.094 0.005 0.000 1.087 51 V CA -0.614 61.665 62.300 -0.035 0.000 0.982 51 V CB 2.204 33.998 31.823 -0.049 0.000 1.039 51 V HN 1.193 nan 8.190 nan 0.000 0.437 52 Q N 2.946 122.769 119.800 0.038 0.000 2.371 52 Q HA 0.393 4.731 4.340 -0.003 0.000 0.244 52 Q C -1.717 174.218 176.000 -0.109 0.000 0.882 52 Q CA -0.377 55.396 55.803 -0.050 0.000 0.866 52 Q CB 1.573 30.323 28.738 0.020 0.000 1.399 52 Q HN 0.797 nan 8.270 nan 0.000 0.432 53 D N 2.859 123.148 120.400 -0.185 0.000 2.345 53 D HA 0.367 5.005 4.640 -0.003 0.000 0.247 53 D C -0.595 175.568 176.300 -0.228 0.000 1.108 53 D CA 0.590 54.529 54.000 -0.102 0.000 0.894 53 D CB 0.537 41.294 40.800 -0.072 0.000 1.203 53 D HN 0.427 nan 8.370 nan 0.000 0.430 54 Y N -0.725 119.607 120.300 0.053 0.000 2.615 54 Y HA 0.493 5.042 4.550 -0.001 0.000 0.341 54 Y C -0.348 175.516 175.900 -0.060 0.000 1.089 54 Y CA -1.060 57.006 58.100 -0.056 0.000 1.049 54 Y CB 1.755 40.108 38.460 -0.179 0.000 1.296 54 Y HN -0.012 nan 8.280 nan 0.000 0.470 55 V N 2.365 122.291 119.914 0.020 0.000 2.531 55 V HA 0.414 4.532 4.120 -0.003 0.000 0.301 55 V C -1.252 174.874 176.094 0.054 0.000 1.034 55 V CA -0.947 61.414 62.300 0.102 0.000 0.865 55 V CB 1.323 33.229 31.823 0.139 0.000 0.995 55 V HN 0.476 nan 8.190 nan 0.000 0.424 56 F N 3.378 123.527 119.950 0.331 0.000 2.436 56 F HA 0.593 5.119 4.527 -0.001 0.000 0.340 56 F C 0.280 176.141 175.800 0.103 0.000 1.113 56 F CA -0.547 57.605 58.000 0.252 0.000 1.022 56 F CB 1.717 40.803 39.000 0.143 0.000 1.128 56 F HN 0.291 nan 8.300 nan 0.000 0.466 57 K N 3.798 124.282 120.400 0.141 0.000 2.244 57 K HA 0.681 5.000 4.320 -0.003 0.000 0.260 57 K C -1.909 174.636 176.600 -0.092 0.000 0.951 57 K CA -0.859 55.313 56.287 -0.192 0.000 0.826 57 K CB 1.544 33.550 32.500 -0.823 0.000 1.108 57 K HN 0.618 nan 8.250 nan 0.000 0.433 58 L N 3.896 125.049 121.223 -0.118 0.000 2.381 58 L HA 0.330 4.668 4.340 -0.003 0.000 0.274 58 L C -1.157 175.641 176.870 -0.120 0.000 0.988 58 L CA -0.405 54.362 54.840 -0.121 0.000 0.824 58 L CB 1.677 43.654 42.059 -0.136 0.000 1.263 58 L HN 0.614 nan 8.230 nan 0.000 0.410 59 D N 4.907 125.241 120.400 -0.111 0.000 2.359 59 D HA 0.094 4.732 4.640 -0.003 0.000 0.250 59 D C 1.095 177.361 176.300 -0.057 0.000 1.264 59 D CA 0.129 54.081 54.000 -0.079 0.000 0.911 59 D CB 0.682 41.443 40.800 -0.065 0.000 1.056 59 D HN 0.693 nan 8.370 nan 0.000 0.499 60 L N 2.875 124.081 121.223 -0.028 0.000 2.353 60 L HA -0.086 4.252 4.340 -0.003 0.000 0.220 60 L C 1.605 178.486 176.870 0.019 0.000 1.133 60 L CA 0.694 55.542 54.840 0.012 0.000 0.798 60 L CB -0.291 41.797 42.059 0.049 0.000 0.922 60 L HN 0.246 nan 8.230 nan 0.000 0.445 61 K N 1.985 122.388 120.400 0.005 0.000 2.231 61 K HA 0.135 4.453 4.320 -0.003 0.000 0.275 61 K C -0.194 176.414 176.600 0.012 0.000 1.105 61 K CA -0.555 55.739 56.287 0.011 0.000 0.931 61 K CB 0.418 32.920 32.500 0.004 0.000 1.296 61 K HN -0.056 nan 8.250 nan 0.000 0.446 62 K N 3.795 124.212 120.400 0.028 0.000 2.090 62 K HA 0.399 4.717 4.320 -0.003 0.000 0.250 62 K C -2.465 174.157 176.600 0.037 0.000 1.004 62 K CA -1.910 54.401 56.287 0.039 0.000 0.919 62 K CB -0.314 32.228 32.500 0.069 0.000 1.045 62 K HN 0.241 nan 8.250 nan 0.000 0.471 63 P HA 0.044 nan 4.420 nan 0.000 0.271 63 P C -0.493 176.832 177.300 0.041 0.000 1.216 63 P CA -0.071 63.051 63.100 0.035 0.000 0.776 63 P CB 0.817 32.540 31.700 0.038 0.000 0.881 64 E N 1.079 121.296 120.200 0.027 0.000 2.274 64 E HA -0.060 4.289 4.350 -0.003 0.000 0.194 64 E C 0.161 176.782 176.600 0.034 0.000 0.996 64 E CA 0.949 57.364 56.400 0.025 0.000 0.840 64 E CB 0.138 29.845 29.700 0.013 0.000 0.772 64 E HN 0.348 nan 8.360 nan 0.000 0.491 65 K N 0.641 121.064 120.400 0.039 0.000 2.535 65 K HA 0.330 4.648 4.320 -0.003 0.000 0.251 65 K C -1.402 175.239 176.600 0.068 0.000 0.942 65 K CA -0.816 55.505 56.287 0.056 0.000 0.798 65 K CB 2.289 34.802 32.500 0.022 0.000 1.267 65 K HN -0.095 nan 8.250 nan 0.000 0.434 66 L N 1.252 122.550 121.223 0.126 0.000 2.313 66 L HA 0.591 4.929 4.340 -0.003 0.000 0.283 66 L C 0.084 176.989 176.870 0.058 0.000 1.013 66 L CA -0.047 54.846 54.840 0.088 0.000 0.816 66 L CB 1.724 43.855 42.059 0.119 0.000 1.236 66 L HN 0.701 nan 8.230 nan 0.000 0.419 67 G N 6.149 114.986 108.800 0.062 0.000 2.370 67 G HA2 0.509 4.467 3.960 -0.003 0.000 0.272 67 G HA3 0.509 4.467 3.960 -0.003 0.000 0.272 67 G C -0.641 174.336 174.900 0.129 0.000 1.208 67 G CA -0.360 44.875 45.100 0.224 0.000 0.856 67 G HN 0.469 nan 8.290 nan 0.000 0.500 68 I N 3.098 123.705 120.570 0.061 0.000 2.410 68 I HA 0.304 4.472 4.170 -0.003 0.000 0.286 68 I C -0.093 175.850 176.117 -0.290 0.000 1.009 68 I CA -0.530 60.663 61.300 -0.179 0.000 1.111 68 I CB 1.680 39.478 38.000 -0.336 0.000 1.262 68 I HN 0.347 nan 8.210 nan 0.000 0.443 69 M N 7.444 126.883 119.600 -0.268 0.000 2.078 69 M HA 0.479 4.957 4.480 -0.003 0.000 0.320 69 M C -0.762 175.448 176.300 -0.149 0.000 0.969 69 M CA -0.507 54.554 55.300 -0.398 0.000 0.929 69 M CB 1.807 34.138 32.600 -0.447 0.000 1.504 69 M HN 0.298 nan 8.290 nan 0.000 0.419 70 L N 4.817 125.920 121.223 -0.201 0.000 2.275 70 L HA 0.559 4.898 4.340 -0.003 0.000 0.288 70 L C -0.256 176.575 176.870 -0.065 0.000 1.046 70 L CA -0.656 54.106 54.840 -0.130 0.000 0.805 70 L CB 1.124 43.081 42.059 -0.171 0.000 1.193 70 L HN 0.645 nan 8.230 nan 0.000 0.426 71 I N 3.105 123.577 120.570 -0.162 0.000 2.312 71 I HA 0.336 4.504 4.170 -0.003 0.000 0.291 71 I C 0.989 176.752 176.117 -0.590 0.000 1.031 71 I CA 0.068 61.115 61.300 -0.422 0.000 1.293 71 I CB 0.906 38.360 38.000 -0.910 0.000 1.403 71 I HN 0.932 nan 8.210 nan 0.000 0.484 72 G N 4.695 113.242 108.800 -0.423 0.000 2.145 72 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.176 72 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.176 72 G C 0.437 175.198 174.900 -0.232 0.000 1.013 72 G CA -0.109 44.769 45.100 -0.370 0.000 0.689 72 G HN 0.607 nan 8.290 nan 0.000 0.506 73 L N 0.897 122.010 121.223 -0.183 0.000 2.187 73 L HA 0.225 4.564 4.340 -0.003 0.000 0.213 73 L C 2.354 179.153 176.870 -0.118 0.000 1.100 73 L CA 3.199 57.950 54.840 -0.148 0.000 0.765 73 L CB -0.347 41.619 42.059 -0.155 0.000 0.904 73 L HN 0.458 nan 8.230 nan 0.000 0.437 74 G N -1.306 107.427 108.800 -0.112 0.000 3.088 74 G HA2 0.264 4.222 3.960 -0.003 0.000 0.212 74 G HA3 0.264 4.222 3.960 -0.003 0.000 0.212 74 G C 0.762 175.611 174.900 -0.086 0.000 1.173 74 G CA 0.254 45.300 45.100 -0.090 0.000 0.779 74 G HN 0.599 nan 8.290 nan 0.000 0.540 75 G N 0.193 108.936 108.800 -0.097 0.000 2.510 75 G HA2 0.242 4.200 3.960 -0.003 0.000 0.280 75 G HA3 0.242 4.200 3.960 -0.003 0.000 0.280 75 G C 0.840 175.704 174.900 -0.060 0.000 1.386 75 G CA -0.341 44.712 45.100 -0.078 0.000 1.047 75 G HN 0.100 nan 8.290 nan 0.000 0.527 76 N N -0.385 118.290 118.700 -0.042 0.000 2.084 76 N HA -0.120 4.618 4.740 -0.003 0.000 0.190 76 N C 2.086 177.578 175.510 -0.031 0.000 1.030 76 N CA 1.516 54.549 53.050 -0.029 0.000 0.849 76 N CB -0.263 38.219 38.487 -0.008 0.000 1.012 76 N HN 0.602 nan 8.380 nan 0.000 0.423 77 N N -0.448 118.232 118.700 -0.034 0.000 2.106 77 N HA -0.066 4.673 4.740 -0.003 0.000 0.188 77 N C 1.863 177.346 175.510 -0.045 0.000 1.029 77 N CA 0.967 53.998 53.050 -0.032 0.000 0.848 77 N CB -0.277 38.189 38.487 -0.035 0.000 1.007 77 N HN 0.236 nan 8.380 nan 0.000 0.423 78 G N 1.093 109.851 108.800 -0.071 0.000 2.491 78 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.218 78 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.218 78 G C 1.696 176.560 174.900 -0.060 0.000 1.180 78 G CA 1.452 46.503 45.100 -0.081 0.000 0.774 78 G HN 0.448 nan 8.290 nan 0.000 0.562 79 S N -0.326 115.340 115.700 -0.056 0.000 2.406 79 S HA -0.066 4.402 4.470 -0.003 0.000 0.228 79 S C 2.213 176.792 174.600 -0.035 0.000 1.020 79 S CA 1.872 60.045 58.200 -0.045 0.000 0.965 79 S CB -0.570 62.600 63.200 -0.050 0.000 0.798 79 S HN 0.277 nan 8.310 nan 0.000 0.488 80 T N 2.714 117.249 114.554 -0.033 0.000 2.812 80 T HA 0.101 4.450 4.350 -0.003 0.000 0.264 80 T C 1.653 176.349 174.700 -0.007 0.000 1.042 80 T CA 1.152 63.235 62.100 -0.027 0.000 1.140 80 T CB -0.515 68.341 68.868 -0.020 0.000 0.870 80 T HN 0.290 nan 8.240 nan 0.000 0.445 81 L N 1.492 122.717 121.223 0.003 0.000 2.017 81 L HA -0.054 4.284 4.340 -0.003 0.000 0.208 81 L C 2.430 179.330 176.870 0.050 0.000 1.073 81 L CA 1.590 56.453 54.840 0.038 0.000 0.745 81 L CB -0.770 41.304 42.059 0.026 0.000 0.894 81 L HN 0.061 nan 8.230 nan 0.000 0.432 82 V N 0.157 120.083 119.914 0.020 0.000 2.332 82 V HA -0.319 3.800 4.120 -0.003 0.000 0.248 82 V C 2.802 178.909 176.094 0.022 0.000 1.055 82 V CA 1.706 64.022 62.300 0.026 0.000 1.038 82 V CB -1.460 30.364 31.823 0.001 0.000 0.651 82 V HN 0.630 nan 8.190 nan 0.000 0.450 83 A N 0.718 123.536 122.820 -0.003 0.000 1.902 83 A HA -0.213 4.105 4.320 -0.003 0.000 0.217 83 A C 2.564 180.123 177.584 -0.041 0.000 1.181 83 A CA 2.313 54.332 52.037 -0.030 0.000 0.623 83 A CB -0.753 18.210 19.000 -0.062 0.000 0.818 83 A HN 0.696 nan 8.150 nan 0.000 0.443 84 S N -0.429 115.260 115.700 -0.018 0.000 2.383 84 S HA -0.110 4.358 4.470 -0.003 0.000 0.227 84 S C 1.767 176.375 174.600 0.014 0.000 1.026 84 S CA 1.392 59.575 58.200 -0.028 0.000 0.981 84 S CB -0.904 62.329 63.200 0.056 0.000 0.818 84 S HN 0.240 nan 8.310 nan 0.000 0.472 85 V N 2.250 122.221 119.914 0.096 0.000 2.295 85 V HA -0.107 4.011 4.120 -0.003 0.000 0.246 85 V C 2.632 178.730 176.094 0.006 0.000 1.049 85 V CA 1.848 64.211 62.300 0.105 0.000 1.024 85 V CB -0.869 31.025 31.823 0.118 0.000 0.648 85 V HN 0.453 nan 8.190 nan 0.000 0.447 86 L N -0.034 121.198 121.223 0.015 0.000 2.017 86 L HA -0.166 4.172 4.340 -0.003 0.000 0.208 86 L C 2.778 179.665 176.870 0.027 0.000 1.073 86 L CA 1.656 56.522 54.840 0.043 0.000 0.745 86 L CB -0.860 41.264 42.059 0.108 0.000 0.894 86 L HN 0.366 nan 8.230 nan 0.000 0.432 87 A N 0.185 122.991 122.820 -0.023 0.000 1.883 87 A HA -0.237 4.082 4.320 -0.003 0.000 0.217 87 A C 2.103 179.635 177.584 -0.086 0.000 1.186 87 A CA 2.075 54.083 52.037 -0.048 0.000 0.624 87 A CB -0.650 18.281 19.000 -0.114 0.000 0.822 87 A HN 0.472 nan 8.150 nan 0.000 0.444 88 N N -0.507 118.087 118.700 -0.177 0.000 2.106 88 N HA -0.144 4.595 4.740 -0.003 0.000 0.188 88 N C 1.834 177.263 175.510 -0.135 0.000 1.029 88 N CA 1.545 54.455 53.050 -0.233 0.000 0.848 88 N CB -0.296 37.899 38.487 -0.486 0.000 1.007 88 N HN 0.659 nan 8.380 nan 0.000 0.423 89 K N 0.718 121.020 120.400 -0.162 0.000 2.097 89 K HA -0.123 4.195 4.320 -0.003 0.000 0.206 89 K C 0.603 177.014 176.600 -0.314 0.000 1.049 89 K CA 1.350 57.476 56.287 -0.269 0.000 0.933 89 K CB -0.041 32.204 32.500 -0.424 0.000 0.717 89 K HN 0.371 nan 8.250 nan 0.000 0.442 90 H N 0.305 119.363 119.070 -0.019 0.000 2.520 90 H HA 0.223 4.777 4.556 -0.003 0.000 0.284 90 H C -0.603 174.712 175.328 -0.023 0.000 1.037 90 H CA -0.360 55.677 56.048 -0.019 0.000 1.168 90 H CB 0.299 30.049 29.762 -0.019 0.000 1.497 90 H HN 0.221 nan 8.280 nan 0.000 0.547 91 N N 0.936 119.656 118.700 0.033 0.000 2.686 91 N HA -0.152 4.586 4.740 -0.003 0.000 0.261 91 N C -0.855 174.675 175.510 0.033 0.000 1.001 91 N CA 0.508 53.563 53.050 0.008 0.000 0.764 91 N CB -1.210 37.280 38.487 0.004 0.000 0.898 91 N HN 0.144 nan 8.380 nan 0.000 0.544 92 V N 0.888 120.832 119.914 0.049 0.000 2.338 92 V HA 0.052 4.170 4.120 -0.003 0.000 0.255 92 V C 1.118 177.295 176.094 0.137 0.000 1.082 92 V CA -0.518 61.825 62.300 0.072 0.000 0.951 92 V CB 0.372 32.231 31.823 0.060 0.000 1.102 92 V HN 0.314 nan 8.190 nan 0.000 0.489 93 E N 5.098 125.353 120.200 0.091 0.000 2.374 93 E HA 0.587 4.936 4.350 -0.003 0.000 0.260 93 E C -0.705 175.995 176.600 0.166 0.000 1.101 93 E CA -0.535 55.902 56.400 0.063 0.000 0.907 93 E CB 1.130 30.796 29.700 -0.058 0.000 1.014 93 E HN 0.525 nan 8.360 nan 0.000 0.427 94 F N -1.953 117.968 119.950 -0.049 0.000 2.643 94 F HA 0.428 4.953 4.527 -0.003 0.000 0.314 94 F C -0.748 175.036 175.800 -0.026 0.000 1.096 94 F CA -1.475 56.501 58.000 -0.040 0.000 0.953 94 F CB 1.039 40.012 39.000 -0.046 0.000 1.345 94 F HN 0.203 nan 8.300 nan 0.000 0.468 95 Q N 1.212 121.070 119.800 0.097 0.000 2.227 95 Q HA 0.633 4.971 4.340 -0.003 0.000 0.245 95 Q C -0.346 175.715 176.000 0.103 0.000 0.926 95 Q CA -0.187 55.630 55.803 0.023 0.000 0.895 95 Q CB 2.098 30.864 28.738 0.048 0.000 1.230 95 Q HN 0.999 nan 8.270 nan 0.000 0.450 96 T N -3.246 111.328 114.554 0.033 0.000 2.792 96 T HA 0.301 4.649 4.350 -0.003 0.000 0.303 96 T C 0.491 175.211 174.700 0.034 0.000 1.310 96 T CA -0.881 61.262 62.100 0.071 0.000 1.007 96 T CB 0.951 69.857 68.868 0.064 0.000 1.335 96 T HN 0.621 nan 8.240 nan 0.000 0.504 97 K N -0.099 120.326 120.400 0.041 0.000 2.442 97 K HA 0.040 4.358 4.320 -0.003 0.000 0.198 97 K C 0.879 177.484 176.600 0.009 0.000 1.042 97 K CA 1.203 57.504 56.287 0.024 0.000 0.958 97 K CB -0.156 32.360 32.500 0.027 0.000 0.766 97 K HN 0.686 nan 8.250 nan 0.000 0.474 98 E N 0.941 121.142 120.200 0.003 0.000 2.451 98 E HA 0.175 4.523 4.350 -0.003 0.000 0.194 98 E C 0.020 176.599 176.600 -0.035 0.000 1.027 98 E CA -0.050 56.344 56.400 -0.010 0.000 0.914 98 E CB 0.846 30.544 29.700 -0.004 0.000 1.054 98 E HN 0.521 nan 8.360 nan 0.000 0.461 99 G N 0.640 109.415 108.800 -0.041 0.000 2.710 99 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.668 99 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.668 99 G C -0.500 174.324 174.900 -0.127 0.000 1.320 99 G CA -0.528 44.532 45.100 -0.066 0.000 0.860 99 G HN 0.227 nan 8.290 nan 0.000 0.538 100 V N 0.741 120.571 119.914 -0.140 0.000 2.585 100 V HA 0.561 4.680 4.120 -0.003 0.000 0.296 100 V C 0.599 176.498 176.094 -0.325 0.000 1.035 100 V CA 0.679 62.845 62.300 -0.224 0.000 1.084 100 V CB 0.401 32.134 31.823 -0.150 0.000 0.953 100 V HN 0.763 nan 8.190 nan 0.000 0.483 101 K N 4.981 125.013 120.400 -0.614 0.000 2.328 101 K HA 0.556 4.875 4.320 -0.003 0.000 0.246 101 K C -1.142 175.109 176.600 -0.582 0.000 0.955 101 K CA -0.958 54.953 56.287 -0.628 0.000 0.817 101 K CB 1.823 33.858 32.500 -0.775 0.000 1.208 101 K HN 0.592 nan 8.250 nan 0.000 0.432 102 Q N 2.245 121.859 119.800 -0.311 0.000 2.241 102 Q HA 0.336 4.674 4.340 -0.003 0.000 0.254 102 Q C -2.219 173.711 176.000 -0.118 0.000 0.917 102 Q CA -2.052 53.646 55.803 -0.175 0.000 0.919 102 Q CB 1.071 29.731 28.738 -0.130 0.000 1.237 102 Q HN 0.425 nan 8.270 nan 0.000 0.434 103 P HA 0.101 nan 4.420 nan 0.000 0.272 103 P C -0.708 176.412 177.300 -0.300 0.000 1.223 103 P CA -0.089 62.965 63.100 -0.076 0.000 0.784 103 P CB 0.784 32.438 31.700 -0.076 0.000 0.923 104 N N -0.377 118.048 118.700 -0.458 0.000 3.364 104 N HA 0.233 4.971 4.740 -0.003 0.000 0.294 104 N C -1.382 173.763 175.510 -0.608 0.000 1.562 104 N CA -0.648 52.056 53.050 -0.577 0.000 0.862 104 N CB 0.098 38.080 38.487 -0.843 0.000 1.691 104 N HN 0.170 nan 8.380 nan 0.000 0.572 105 Y N -0.528 119.697 120.300 -0.124 0.000 2.713 105 Y HA 0.482 5.031 4.550 -0.003 0.000 0.269 105 Y C -0.475 175.519 175.900 0.157 0.000 1.106 105 Y CA -1.124 56.971 58.100 -0.007 0.000 1.174 105 Y CB -0.137 38.314 38.460 -0.015 0.000 1.186 105 Y HN 0.329 nan 8.280 nan 0.000 0.555 106 F N 0.648 120.656 119.950 0.097 0.000 2.629 106 F HA 0.188 4.713 4.527 -0.003 0.000 0.369 106 F C 1.566 177.409 175.800 0.072 0.000 1.125 106 F CA 1.073 59.114 58.000 0.068 0.000 1.330 106 F CB 0.552 39.578 39.000 0.043 0.000 1.071 106 F HN 0.479 nan 8.300 nan 0.000 0.595 107 G N 1.681 110.621 108.800 0.234 0.000 2.194 107 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.236 107 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.236 107 G C 0.073 175.052 174.900 0.131 0.000 0.987 107 G CA 0.065 45.258 45.100 0.155 0.000 0.635 107 G HN 0.775 nan 8.290 nan 0.000 0.520 108 S N 0.393 116.170 115.700 0.128 0.000 2.422 108 S HA 0.608 5.077 4.470 -0.003 0.000 0.298 108 S C 1.528 176.119 174.600 -0.015 0.000 1.118 108 S CA 0.424 58.656 58.200 0.054 0.000 1.083 108 S CB 0.799 64.017 63.200 0.030 0.000 0.971 108 S HN 0.443 nan 8.310 nan 0.000 0.478 109 M N 4.673 124.232 119.600 -0.069 0.000 2.117 109 M HA -0.104 4.374 4.480 -0.003 0.000 0.262 109 M C 2.081 178.114 176.300 -0.446 0.000 1.065 109 M CA 2.410 57.562 55.300 -0.246 0.000 1.114 109 M CB -0.763 31.633 32.600 -0.340 0.000 1.361 109 M HN 0.866 nan 8.290 nan 0.000 0.408 110 T N -1.857 112.441 114.554 -0.426 0.000 2.915 110 T HA -0.078 4.270 4.350 -0.003 0.000 0.269 110 T C 1.573 176.217 174.700 -0.093 0.000 1.071 110 T CA 0.904 62.798 62.100 -0.344 0.000 1.132 110 T CB -0.144 68.597 68.868 -0.212 0.000 0.878 110 T HN 0.467 nan 8.240 nan 0.000 0.479 111 Q N -0.706 119.042 119.800 -0.087 0.000 2.392 111 Q HA 0.317 4.655 4.340 -0.003 0.000 0.219 111 Q C 1.652 177.693 176.000 0.068 0.000 0.895 111 Q CA 0.357 56.153 55.803 -0.011 0.000 0.929 111 Q CB 0.269 28.985 28.738 -0.037 0.000 1.077 111 Q HN 0.624 nan 8.270 nan 0.000 0.532 112 C N 0.682 120.012 119.300 0.051 0.000 3.642 112 C HA 0.288 4.747 4.460 -0.003 0.000 0.305 112 C C 1.145 176.145 174.990 0.018 0.000 1.492 112 C CA -0.388 58.671 59.018 0.068 0.000 1.809 112 C CB -0.008 27.801 27.740 0.115 0.000 2.639 112 C HN 0.348 nan 8.230 nan 0.000 0.672 113 S N 0.959 116.664 115.700 0.009 0.000 2.722 113 S HA 0.802 5.270 4.470 -0.003 0.000 0.292 113 S C -0.215 174.456 174.600 0.118 0.000 1.135 113 S CA -0.078 58.136 58.200 0.023 0.000 1.003 113 S CB 1.405 64.589 63.200 -0.027 0.000 1.067 113 S HN 0.465 nan 8.310 nan 0.000 0.546 114 T N -1.131 113.503 114.554 0.132 0.000 2.888 114 T HA 0.760 5.108 4.350 -0.003 0.000 0.288 114 T C -0.710 174.157 174.700 0.278 0.000 1.063 114 T CA -0.979 61.238 62.100 0.196 0.000 1.010 114 T CB 0.746 69.712 68.868 0.163 0.000 1.214 114 T HN 0.636 nan 8.240 nan 0.000 0.533 115 L N 0.426 121.799 121.223 0.251 0.000 2.401 115 L HA 0.558 4.896 4.340 -0.003 0.000 0.266 115 L C -0.244 176.609 176.870 -0.028 0.000 0.991 115 L CA -1.177 53.747 54.840 0.141 0.000 0.818 115 L CB 2.531 44.572 42.059 -0.030 0.000 1.321 115 L HN 0.720 nan 8.230 nan 0.000 0.413 116 K N 2.158 122.374 120.400 -0.307 0.000 2.349 116 K HA 0.292 4.610 4.320 -0.003 0.000 0.288 116 K C 0.387 176.796 176.600 -0.318 0.000 1.058 116 K CA -0.235 55.640 56.287 -0.686 0.000 0.953 116 K CB 0.891 32.934 32.500 -0.761 0.000 0.997 116 K HN 0.623 nan 8.250 nan 0.000 0.477 117 L N 2.888 123.958 121.223 -0.256 0.000 2.202 117 L HA 0.188 4.526 4.340 -0.003 0.000 0.205 117 L C 1.244 178.038 176.870 -0.128 0.000 1.083 117 L CA 0.799 55.550 54.840 -0.147 0.000 0.790 117 L CB 0.151 42.150 42.059 -0.099 0.000 0.942 117 L HN 1.011 nan 8.230 nan 0.000 0.452 118 G N -0.223 108.486 108.800 -0.150 0.000 2.552 118 G HA2 0.239 4.197 3.960 -0.003 0.000 0.137 118 G HA3 0.239 4.197 3.960 -0.003 0.000 0.137 118 G C -1.554 173.287 174.900 -0.099 0.000 1.135 118 G CA -0.138 44.897 45.100 -0.107 0.000 1.047 118 G HN 0.027 nan 8.290 nan 0.000 0.501 119 I N -0.677 119.861 120.570 -0.055 0.000 3.042 119 I HA 0.771 4.939 4.170 -0.003 0.000 0.310 119 I C -0.724 175.384 176.117 -0.015 0.000 1.117 119 I CA -1.119 60.161 61.300 -0.032 0.000 1.003 119 I CB 2.360 40.349 38.000 -0.018 0.000 1.228 119 I HN 0.623 nan 8.210 nan 0.000 0.443 120 D N 2.728 123.127 120.400 -0.002 0.000 2.539 120 D HA 0.379 5.017 4.640 -0.003 0.000 0.280 120 D C 0.895 177.199 176.300 0.006 0.000 1.208 120 D CA -0.409 53.593 54.000 0.004 0.000 1.088 120 D CB 0.663 41.469 40.800 0.011 0.000 1.149 120 D HN 0.681 nan 8.370 nan 0.000 0.596 121 A N -1.142 121.683 122.820 0.008 0.000 2.239 121 A HA -0.003 4.315 4.320 -0.003 0.000 0.209 121 A C 1.119 178.710 177.584 0.012 0.000 1.171 121 A CA 0.689 52.732 52.037 0.009 0.000 0.768 121 A CB -0.592 18.413 19.000 0.009 0.000 0.790 121 A HN 0.460 nan 8.150 nan 0.000 0.478 122 E N -1.826 118.382 120.200 0.013 0.000 2.526 122 E HA 0.339 4.687 4.350 -0.003 0.000 0.208 122 E C 1.105 177.715 176.600 0.017 0.000 0.997 122 E CA 0.627 57.037 56.400 0.015 0.000 0.961 122 E CB 0.434 30.144 29.700 0.016 0.000 1.030 122 E HN 0.591 nan 8.360 nan 0.000 0.483 123 G N 0.976 109.785 108.800 0.016 0.000 2.159 123 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.256 123 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.256 123 G C -0.056 174.855 174.900 0.017 0.000 0.977 123 G CA -0.045 45.066 45.100 0.017 0.000 0.652 123 G HN 0.186 nan 8.290 nan 0.000 0.531 124 N N 1.238 119.950 118.700 0.020 0.000 2.508 124 N HA 0.403 5.142 4.740 -0.003 0.000 0.285 124 N C -0.542 174.983 175.510 0.026 0.000 1.144 124 N CA -0.508 52.560 53.050 0.031 0.000 0.978 124 N CB 0.830 39.340 38.487 0.038 0.000 1.180 124 N HN 0.117 nan 8.380 nan 0.000 0.484 125 D N 0.437 120.865 120.400 0.046 0.000 2.424 125 D HA 0.110 4.749 4.640 -0.003 0.000 0.244 125 D C -0.206 176.121 176.300 0.044 0.000 1.134 125 D CA 0.209 54.215 54.000 0.011 0.000 0.881 125 D CB 0.942 41.784 40.800 0.071 0.000 1.191 125 D HN 0.032 nan 8.370 nan 0.000 0.445 126 V N 3.424 123.292 119.914 -0.076 0.000 2.378 126 V HA 0.241 4.359 4.120 -0.003 0.000 0.288 126 V C -0.708 175.321 176.094 -0.108 0.000 1.016 126 V CA -0.749 61.544 62.300 -0.011 0.000 0.840 126 V CB 0.389 32.199 31.823 -0.023 0.000 0.994 126 V HN 0.355 nan 8.190 nan 0.000 0.431 127 Y N 2.552 122.849 120.300 -0.006 0.000 2.420 127 Y HA 0.828 5.377 4.550 -0.003 0.000 0.334 127 Y C 0.441 176.337 175.900 -0.007 0.000 1.094 127 Y CA -0.518 57.579 58.100 -0.006 0.000 1.126 127 Y CB 2.086 40.546 38.460 0.000 0.000 1.217 127 Y HN 0.723 nan 8.280 nan 0.000 0.462 128 A N 2.741 125.646 122.820 0.142 0.000 2.515 128 A HA 0.782 5.101 4.320 -0.003 0.000 0.296 128 A C -3.049 174.584 177.584 0.082 0.000 1.094 128 A CA -2.294 49.789 52.037 0.077 0.000 0.718 128 A CB 1.340 20.350 19.000 0.017 0.000 1.307 128 A HN 0.469 nan 8.150 nan 0.000 0.408 129 P HA 0.068 nan 4.420 nan 0.000 0.265 129 P C 0.457 177.808 177.300 0.086 0.000 1.193 129 P CA 0.174 63.326 63.100 0.086 0.000 0.765 129 P CB 0.150 31.889 31.700 0.065 0.000 0.823 130 F N 4.211 124.148 119.950 -0.022 0.000 2.184 130 F HA -0.286 4.239 4.527 -0.003 0.000 0.301 130 F C 1.472 177.216 175.800 -0.093 0.000 1.076 130 F CA 2.064 60.029 58.000 -0.059 0.000 1.295 130 F CB -0.154 38.810 39.000 -0.061 0.000 1.026 130 F HN 0.362 nan 8.300 nan 0.000 0.494 131 N N -0.874 117.899 118.700 0.121 0.000 2.280 131 N HA -0.020 4.718 4.740 -0.003 0.000 0.192 131 N C 1.148 176.643 175.510 -0.025 0.000 1.109 131 N CA 0.663 53.730 53.050 0.029 0.000 0.855 131 N CB -0.732 37.794 38.487 0.065 0.000 0.974 131 N HN 0.204 nan 8.380 nan 0.000 0.482 132 S N -0.750 114.929 115.700 -0.035 0.000 2.528 132 S HA 0.128 4.596 4.470 -0.003 0.000 0.219 132 S C 1.370 175.940 174.600 -0.049 0.000 0.985 132 S CA -0.168 58.015 58.200 -0.028 0.000 0.914 132 S CB -0.256 62.937 63.200 -0.013 0.000 0.776 132 S HN 0.085 nan 8.310 nan 0.000 0.526 133 L N 1.140 122.302 121.223 -0.102 0.000 1.971 133 L HA 0.345 4.683 4.340 -0.003 0.000 0.208 133 L C 0.902 177.750 176.870 -0.037 0.000 1.083 133 L CA 1.446 56.226 54.840 -0.100 0.000 0.753 133 L CB -0.631 41.312 42.059 -0.194 0.000 0.893 133 L HN 0.335 nan 8.230 nan 0.000 0.436 134 L N 0.035 121.234 121.223 -0.040 0.000 2.342 134 L HA 0.406 4.744 4.340 -0.003 0.000 0.271 134 L C -2.256 174.695 176.870 0.134 0.000 1.008 134 L CA -2.077 52.824 54.840 0.101 0.000 0.818 134 L CB 1.503 43.705 42.059 0.239 0.000 1.296 134 L HN -0.011 nan 8.230 nan 0.000 0.427 135 P HA 0.115 nan 4.420 nan 0.000 0.264 135 P C -1.168 176.275 177.300 0.237 0.000 1.193 135 P CA 0.293 63.482 63.100 0.148 0.000 0.763 135 P CB 0.724 32.490 31.700 0.111 0.000 0.810 136 M N 1.746 121.442 119.600 0.161 0.000 2.572 136 M HA 0.326 4.805 4.480 -0.003 0.000 0.299 136 M C -0.378 175.988 176.300 0.110 0.000 1.205 136 M CA -1.362 54.051 55.300 0.187 0.000 0.876 136 M CB 2.501 35.165 32.600 0.106 0.000 1.728 136 M HN -0.056 nan 8.290 nan 0.000 0.458 137 V N 1.333 121.323 119.914 0.127 0.000 2.614 137 V HA 0.158 4.277 4.120 -0.003 0.000 0.291 137 V C 0.417 176.500 176.094 -0.018 0.000 1.049 137 V CA -0.184 62.171 62.300 0.093 0.000 1.038 137 V CB 1.306 33.244 31.823 0.192 0.000 0.980 137 V HN 0.922 nan 8.190 nan 0.000 0.481 138 S N 6.502 122.136 115.700 -0.110 0.000 2.565 138 S HA 0.327 4.795 4.470 -0.003 0.000 0.274 138 S C -1.075 173.136 174.600 -0.647 0.000 1.309 138 S CA -1.289 56.742 58.200 -0.282 0.000 1.043 138 S CB 1.288 64.382 63.200 -0.178 0.000 0.939 138 S HN 0.663 nan 8.310 nan 0.000 0.504 139 P HA -0.045 nan 4.420 nan 0.000 0.228 139 P C 0.505 177.288 177.300 -0.861 0.000 1.151 139 P CA 0.711 62.740 63.100 -1.785 0.000 0.770 139 P CB -0.041 30.826 31.700 -1.389 0.000 0.786 140 N N 0.280 118.733 118.700 -0.411 0.000 2.459 140 N HA -0.071 4.668 4.740 -0.003 0.000 0.181 140 N C 0.750 176.190 175.510 -0.116 0.000 1.046 140 N CA 0.940 53.896 53.050 -0.156 0.000 0.904 140 N CB -0.270 38.170 38.487 -0.078 0.000 0.964 140 N HN 0.242 nan 8.380 nan 0.000 0.444 141 D N -0.419 119.905 120.400 -0.126 0.000 2.368 141 D HA 0.088 4.726 4.640 -0.003 0.000 0.218 141 D C -0.046 176.374 176.300 0.199 0.000 1.112 141 D CA -0.131 53.882 54.000 0.021 0.000 0.834 141 D CB 0.064 40.879 40.800 0.024 0.000 0.953 141 D HN 0.188 nan 8.370 nan 0.000 0.505 142 F N 1.235 121.178 119.950 -0.012 0.000 2.456 142 F HA 0.133 4.658 4.527 -0.003 0.000 0.358 142 F C 0.707 176.526 175.800 0.031 0.000 1.095 142 F CA -0.480 57.523 58.000 0.005 0.000 1.216 142 F CB 1.244 40.237 39.000 -0.012 0.000 1.125 142 F HN -0.352 nan 8.300 nan 0.000 0.549 143 V N 5.768 125.818 119.914 0.227 0.000 2.313 143 V HA 0.235 4.353 4.120 -0.003 0.000 0.278 143 V C -0.147 176.113 176.094 0.277 0.000 1.017 143 V CA -0.567 61.855 62.300 0.203 0.000 0.823 143 V CB 1.258 33.156 31.823 0.126 0.000 1.010 143 V HN 0.417 nan 8.190 nan 0.000 0.443 144 V N 4.083 124.100 119.914 0.171 0.000 2.547 144 V HA 0.823 4.941 4.120 -0.003 0.000 0.299 144 V C 0.181 176.218 176.094 -0.095 0.000 1.040 144 V CA -0.016 62.294 62.300 0.016 0.000 0.913 144 V CB 1.710 33.527 31.823 -0.010 0.000 0.992 144 V HN 0.879 nan 8.190 nan 0.000 0.449 145 S N 1.725 117.182 115.700 -0.406 0.000 2.800 145 S HA 0.966 5.434 4.470 -0.003 0.000 0.293 145 S C -0.362 173.854 174.600 -0.641 0.000 1.209 145 S CA 0.324 58.206 58.200 -0.530 0.000 0.884 145 S CB 1.583 64.317 63.200 -0.778 0.000 1.244 145 S HN 1.847 nan 8.310 nan 0.000 0.540 146 G N -0.363 107.988 108.800 -0.749 0.000 2.352 146 G HA2 0.236 4.194 3.960 -0.003 0.000 0.283 146 G HA3 0.236 4.194 3.960 -0.003 0.000 0.283 146 G C -2.032 172.486 174.900 -0.637 0.000 1.308 146 G CA -0.534 44.089 45.100 -0.796 0.000 0.892 146 G HN 0.587 nan 8.290 nan 0.000 0.504 147 W N -0.130 121.064 121.300 -0.176 0.000 2.762 147 W HA 0.757 5.415 4.660 -0.003 0.000 0.355 147 W C -0.766 175.637 176.519 -0.193 0.000 1.124 147 W CA -0.216 57.050 57.345 -0.131 0.000 1.141 147 W CB 2.221 31.662 29.460 -0.032 0.000 1.432 147 W HN 0.611 nan 8.180 nan 0.000 0.586 148 D N 0.465 120.926 120.400 0.101 0.000 2.747 148 D HA 0.086 4.725 4.640 -0.003 0.000 0.218 148 D C 0.446 176.727 176.300 -0.031 0.000 1.230 148 D CA -0.382 53.596 54.000 -0.036 0.000 0.774 148 D CB 1.751 42.507 40.800 -0.074 0.000 1.667 148 D HN 0.389 nan 8.370 nan 0.000 0.499 149 I N 0.084 120.600 120.570 -0.089 0.000 3.176 149 I HA 0.107 4.275 4.170 -0.003 0.000 0.275 149 I C 0.424 176.473 176.117 -0.113 0.000 1.298 149 I CA 0.276 61.507 61.300 -0.114 0.000 1.445 149 I CB -0.223 37.631 38.000 -0.244 0.000 1.075 149 I HN 0.013 nan 8.210 nan 0.000 0.482 150 N N 2.193 120.836 118.700 -0.094 0.000 2.399 150 N HA 0.161 4.899 4.740 -0.003 0.000 0.295 150 N C 0.451 175.931 175.510 -0.050 0.000 1.048 150 N CA -0.665 52.340 53.050 -0.075 0.000 0.886 150 N CB 1.020 39.460 38.487 -0.078 0.000 1.185 150 N HN 0.207 nan 8.380 nan 0.000 0.487 151 N N 2.183 120.861 118.700 -0.036 0.000 2.398 151 N HA 0.110 4.848 4.740 -0.003 0.000 0.188 151 N C -0.191 175.305 175.510 -0.024 0.000 1.122 151 N CA -0.328 52.707 53.050 -0.024 0.000 0.866 151 N CB 0.178 38.657 38.487 -0.013 0.000 0.970 151 N HN 0.467 nan 8.380 nan 0.000 0.462 152 A N 1.088 123.890 122.820 -0.031 0.000 2.567 152 A HA 0.133 4.452 4.320 -0.003 0.000 0.240 152 A C 0.177 177.747 177.584 -0.023 0.000 1.053 152 A CA -0.113 51.907 52.037 -0.028 0.000 0.755 152 A CB -0.344 18.631 19.000 -0.041 0.000 0.978 152 A HN 0.654 nan 8.150 nan 0.000 0.507 153 D N 1.354 121.752 120.400 -0.004 0.000 2.363 153 D HA 0.160 4.799 4.640 -0.003 0.000 0.240 153 D C 0.529 176.834 176.300 0.007 0.000 1.236 153 D CA -0.575 53.429 54.000 0.008 0.000 0.927 153 D CB 0.255 41.076 40.800 0.035 0.000 1.150 153 D HN 0.156 nan 8.370 nan 0.000 0.458 154 L N -0.142 121.089 121.223 0.014 0.000 2.456 154 L HA -0.037 4.301 4.340 -0.003 0.000 0.224 154 L C 1.606 178.503 176.870 0.044 0.000 1.148 154 L CA 1.080 55.924 54.840 0.008 0.000 0.825 154 L CB -1.372 40.685 42.059 -0.002 0.000 0.937 154 L HN 0.560 nan 8.230 nan 0.000 0.450 155 Y N 0.334 120.608 120.300 -0.043 0.000 2.269 155 Y HA -0.101 4.447 4.550 -0.003 0.000 0.294 155 Y C 2.250 178.128 175.900 -0.037 0.000 1.120 155 Y CA 1.350 59.423 58.100 -0.046 0.000 1.159 155 Y CB 0.012 38.446 38.460 -0.044 0.000 1.024 155 Y HN 0.293 nan 8.280 nan 0.000 0.532 156 E N 0.189 120.279 120.200 -0.183 0.000 2.150 156 E HA -0.131 4.218 4.350 -0.003 0.000 0.193 156 E C 2.316 178.800 176.600 -0.193 0.000 0.985 156 E CA 0.887 57.139 56.400 -0.248 0.000 0.814 156 E CB -0.244 29.399 29.700 -0.094 0.000 0.752 156 E HN 0.546 nan 8.360 nan 0.000 0.466 157 A N 1.100 123.846 122.820 -0.122 0.000 1.933 157 A HA -0.172 4.146 4.320 -0.003 0.000 0.218 157 A C 2.143 179.660 177.584 -0.111 0.000 1.175 157 A CA 1.178 53.156 52.037 -0.097 0.000 0.628 157 A CB -0.355 18.603 19.000 -0.070 0.000 0.814 157 A HN 0.137 nan 8.150 nan 0.000 0.444 158 M N -1.005 118.513 119.600 -0.136 0.000 2.099 158 M HA -0.214 4.264 4.480 -0.003 0.000 0.262 158 M C 2.496 178.705 176.300 -0.151 0.000 1.067 158 M CA 1.706 56.930 55.300 -0.126 0.000 1.124 158 M CB -0.498 32.037 32.600 -0.107 0.000 1.353 158 M HN 0.512 nan 8.290 nan 0.000 0.410 159 Q N -0.402 119.244 119.800 -0.256 0.000 2.096 159 Q HA -0.237 4.101 4.340 -0.003 0.000 0.204 159 Q C 2.069 177.996 176.000 -0.121 0.000 0.982 159 Q CA 1.596 57.273 55.803 -0.210 0.000 0.850 159 Q CB -0.376 28.174 28.738 -0.313 0.000 0.901 159 Q HN 0.461 nan 8.270 nan 0.000 0.422 160 R N 0.183 120.609 120.500 -0.123 0.000 2.115 160 R HA -0.079 4.259 4.340 -0.003 0.000 0.230 160 R C 2.021 178.287 176.300 -0.056 0.000 1.111 160 R CA 1.468 57.520 56.100 -0.080 0.000 0.976 160 R CB 0.070 30.323 30.300 -0.078 0.000 0.870 160 R HN 0.070 nan 8.270 nan 0.000 0.445 161 S N 0.587 116.252 115.700 -0.057 0.000 2.395 161 S HA -0.054 4.414 4.470 -0.003 0.000 0.225 161 S C 0.177 174.761 174.600 -0.026 0.000 1.027 161 S CA 0.772 58.950 58.200 -0.036 0.000 0.965 161 S CB 0.120 63.296 63.200 -0.040 0.000 0.812 161 S HN 0.417 nan 8.310 nan 0.000 0.482 162 Q N -0.604 119.176 119.800 -0.032 0.000 2.475 162 Q HA -0.157 4.181 4.340 -0.003 0.000 0.280 162 Q C 0.546 176.540 176.000 -0.011 0.000 1.234 162 Q CA 0.359 56.152 55.803 -0.016 0.000 0.873 162 Q CB -2.134 26.598 28.738 -0.011 0.000 1.256 162 Q HN 0.378 nan 8.270 nan 0.000 0.475 163 V N -1.014 118.887 119.914 -0.021 0.000 2.575 163 V HA -0.006 4.112 4.120 -0.003 0.000 0.242 163 V C 0.965 177.043 176.094 -0.027 0.000 1.045 163 V CA 0.991 63.279 62.300 -0.019 0.000 1.065 163 V CB 0.121 31.929 31.823 -0.024 0.000 0.717 163 V HN 0.266 nan 8.190 nan 0.000 0.467 164 L N 0.290 121.484 121.223 -0.049 0.000 2.375 164 L HA 0.424 4.763 4.340 -0.003 0.000 0.268 164 L C 0.492 177.330 176.870 -0.054 0.000 1.058 164 L CA -0.485 54.304 54.840 -0.085 0.000 0.803 164 L CB 0.356 42.328 42.059 -0.146 0.000 1.212 164 L HN 0.234 nan 8.230 nan 0.000 0.451 165 E N 0.644 120.796 120.200 -0.080 0.000 2.529 165 E HA -0.185 4.163 4.350 -0.003 0.000 0.259 165 E C 0.575 177.193 176.600 0.030 0.000 0.966 165 E CA 0.400 56.810 56.400 0.016 0.000 0.937 165 E CB 0.424 30.159 29.700 0.058 0.000 0.923 165 E HN 0.467 nan 8.360 nan 0.000 0.468 166 Y N 4.116 124.422 120.300 0.009 0.000 2.114 166 Y HA -0.330 4.218 4.550 -0.003 0.000 0.282 166 Y C 1.871 177.792 175.900 0.035 0.000 1.165 166 Y CA 2.649 60.760 58.100 0.018 0.000 1.148 166 Y CB -0.067 38.408 38.460 0.026 0.000 0.972 166 Y HN 0.647 nan 8.280 nan 0.000 0.504 167 D N -0.507 119.896 120.400 0.005 0.000 2.144 167 D HA -0.193 4.446 4.640 -0.003 0.000 0.199 167 D C 2.084 178.334 176.300 -0.083 0.000 0.984 167 D CA 1.232 55.206 54.000 -0.044 0.000 0.834 167 D CB -0.358 40.520 40.800 0.131 0.000 0.955 167 D HN 0.359 nan 8.370 nan 0.000 0.465 168 L N 0.531 121.693 121.223 -0.102 0.000 2.083 168 L HA -0.121 4.217 4.340 -0.003 0.000 0.209 168 L C 2.007 178.759 176.870 -0.197 0.000 1.083 168 L CA 1.672 56.363 54.840 -0.248 0.000 0.752 168 L CB -0.675 40.962 42.059 -0.702 0.000 0.899 168 L HN 0.133 nan 8.230 nan 0.000 0.433 169 Q N -1.175 118.515 119.800 -0.183 0.000 2.084 169 Q HA -0.214 4.124 4.340 -0.003 0.000 0.202 169 Q C 2.130 178.087 176.000 -0.072 0.000 0.978 169 Q CA 1.446 57.195 55.803 -0.091 0.000 0.844 169 Q CB -0.225 28.471 28.738 -0.070 0.000 0.898 169 Q HN 0.561 nan 8.270 nan 0.000 0.426 170 Q N 0.650 120.311 119.800 -0.232 0.000 2.084 170 Q HA -0.114 4.224 4.340 -0.003 0.000 0.202 170 Q C 1.982 177.879 176.000 -0.171 0.000 0.978 170 Q CA 1.342 57.004 55.803 -0.236 0.000 0.844 170 Q CB -0.248 28.289 28.738 -0.334 0.000 0.898 170 Q HN 0.382 nan 8.270 nan 0.000 0.426 171 R N 0.106 120.530 120.500 -0.127 0.000 2.092 171 R HA -0.006 4.332 4.340 -0.003 0.000 0.231 171 R C 2.168 178.409 176.300 -0.097 0.000 1.119 171 R CA 0.800 56.847 56.100 -0.089 0.000 0.970 171 R CB -0.191 30.084 30.300 -0.040 0.000 0.864 171 R HN 0.231 nan 8.270 nan 0.000 0.440 172 L N 0.616 121.782 121.223 -0.095 0.000 2.591 172 L HA 0.060 4.398 4.340 -0.003 0.000 0.228 172 L C 2.336 179.144 176.870 -0.104 0.000 1.133 172 L CA 0.204 55.000 54.840 -0.074 0.000 0.880 172 L CB -0.216 41.816 42.059 -0.045 0.000 1.033 172 L HN 0.118 nan 8.230 nan 0.000 0.450 173 K N 1.482 121.756 120.400 -0.211 0.000 2.020 173 K HA -0.264 4.054 4.320 -0.003 0.000 0.212 173 K C 2.160 178.531 176.600 -0.381 0.000 1.050 173 K CA 1.808 57.782 56.287 -0.521 0.000 0.929 173 K CB -0.078 31.931 32.500 -0.819 0.000 0.714 173 K HN 0.288 nan 8.250 nan 0.000 0.443 174 A N 1.411 124.077 122.820 -0.257 0.000 1.865 174 A HA -0.234 4.084 4.320 -0.003 0.000 0.217 174 A C 1.982 179.493 177.584 -0.122 0.000 1.191 174 A CA 2.206 54.137 52.037 -0.177 0.000 0.623 174 A CB -0.485 18.432 19.000 -0.139 0.000 0.826 174 A HN 0.407 nan 8.150 nan 0.000 0.444 175 K N -1.074 119.267 120.400 -0.099 0.000 2.062 175 K HA 0.076 4.394 4.320 -0.003 0.000 0.205 175 K C 2.016 178.599 176.600 -0.030 0.000 1.051 175 K CA 1.446 57.699 56.287 -0.058 0.000 0.941 175 K CB -0.216 32.257 32.500 -0.045 0.000 0.719 175 K HN 0.458 nan 8.250 nan 0.000 0.440 176 M N 0.551 120.137 119.600 -0.023 0.000 2.492 176 M HA -0.043 4.435 4.480 -0.003 0.000 0.262 176 M C 1.746 178.071 176.300 0.042 0.000 1.090 176 M CA 0.913 56.226 55.300 0.021 0.000 1.110 176 M CB 0.137 32.771 32.600 0.057 0.000 1.407 176 M HN 0.008 nan 8.290 nan 0.000 0.470 177 S N 0.782 116.487 115.700 0.009 0.000 2.447 177 S HA 0.020 4.488 4.470 -0.003 0.000 0.233 177 S C 1.624 176.230 174.600 0.011 0.000 1.006 177 S CA 0.827 59.045 58.200 0.030 0.000 0.957 177 S CB -0.175 62.994 63.200 -0.050 0.000 0.773 177 S HN 0.452 nan 8.310 nan 0.000 0.507 178 L N 1.044 122.263 121.223 -0.007 0.000 2.558 178 L HA 0.160 4.499 4.340 -0.003 0.000 0.225 178 L C -0.108 176.760 176.870 -0.004 0.000 1.128 178 L CA 0.057 54.892 54.840 -0.008 0.000 0.868 178 L CB -0.056 41.993 42.059 -0.016 0.000 1.006 178 L HN 0.054 nan 8.230 nan 0.000 0.454 179 V N 2.069 121.983 119.914 -0.001 0.000 2.368 179 V HA 0.214 4.332 4.120 -0.003 0.000 0.266 179 V C 0.006 176.088 176.094 -0.021 0.000 1.045 179 V CA -0.470 61.823 62.300 -0.012 0.000 0.899 179 V CB 0.759 32.575 31.823 -0.011 0.000 1.006 179 V HN 0.133 nan 8.190 nan 0.000 0.470 180 K N 6.506 126.885 120.400 -0.034 0.000 2.292 180 K HA 0.547 4.866 4.320 -0.003 0.000 0.257 180 K C -2.770 173.788 176.600 -0.070 0.000 0.940 180 K CA -1.894 54.370 56.287 -0.040 0.000 0.811 180 K CB 2.396 34.881 32.500 -0.025 0.000 1.120 180 K HN 0.333 nan 8.250 nan 0.000 0.428 181 P HA 0.222 nan 4.420 nan 0.000 0.275 181 P C -0.100 177.157 177.300 -0.072 0.000 1.228 181 P CA -0.447 62.593 63.100 -0.100 0.000 0.786 181 P CB 0.786 32.440 31.700 -0.077 0.000 0.927 182 L N 3.874 125.026 121.223 -0.119 0.000 2.464 182 L HA 0.223 4.561 4.340 -0.003 0.000 0.264 182 L C -1.928 175.023 176.870 0.135 0.000 1.199 182 L CA -1.921 52.898 54.840 -0.034 0.000 0.818 182 L CB -0.421 41.529 42.059 -0.181 0.000 1.102 182 L HN 0.223 nan 8.230 nan 0.000 0.473 183 P HA 0.068 nan 4.420 nan 0.000 0.268 183 P C -0.693 176.748 177.300 0.234 0.000 1.205 183 P CA 0.088 63.271 63.100 0.139 0.000 0.771 183 P CB 1.169 32.925 31.700 0.094 0.000 0.858 184 S N 1.906 117.696 115.700 0.150 0.000 2.801 184 S HA 0.610 5.078 4.470 -0.003 0.000 0.312 184 S C -0.549 174.058 174.600 0.011 0.000 1.112 184 S CA -0.902 57.383 58.200 0.140 0.000 0.943 184 S CB 0.447 63.735 63.200 0.147 0.000 1.269 184 S HN 0.206 nan 8.310 nan 0.000 0.558 185 I N 2.613 123.164 120.570 -0.031 0.000 2.315 185 I HA 0.292 4.460 4.170 -0.003 0.000 0.291 185 I C -1.319 174.726 176.117 -0.120 0.000 1.006 185 I CA -0.424 60.739 61.300 -0.229 0.000 1.265 185 I CB 0.924 38.636 38.000 -0.481 0.000 1.387 185 I HN 0.524 nan 8.210 nan 0.000 0.475 186 Y N 8.106 128.284 120.300 -0.204 0.000 2.388 186 Y HA 0.385 4.933 4.550 -0.003 0.000 0.328 186 Y C -1.364 174.649 175.900 0.190 0.000 0.963 186 Y CA -1.302 56.773 58.100 -0.042 0.000 1.240 186 Y CB 0.553 39.030 38.460 0.027 0.000 1.118 186 Y HN 0.363 nan 8.280 nan 0.000 0.484 187 Y N 9.113 129.355 120.300 -0.098 0.000 2.593 187 Y HA 0.220 4.768 4.550 -0.003 0.000 0.331 187 Y C -1.411 174.361 175.900 -0.214 0.000 0.986 187 Y CA -2.454 55.596 58.100 -0.083 0.000 1.262 187 Y CB 0.933 39.526 38.460 0.222 0.000 1.098 187 Y HN 0.524 nan 8.280 nan 0.000 0.506 188 P HA -0.259 nan 4.420 nan 0.000 0.217 188 P C 0.372 177.642 177.300 -0.050 0.000 1.158 188 P CA 1.632 64.478 63.100 -0.423 0.000 0.887 188 P CB 0.365 31.855 31.700 -0.349 0.000 0.792 189 D N -1.792 118.572 120.400 -0.059 0.000 2.400 189 D HA -0.035 4.603 4.640 -0.003 0.000 0.242 189 D C 1.053 177.198 176.300 -0.258 0.000 1.077 189 D CA 0.574 54.482 54.000 -0.154 0.000 0.943 189 D CB -0.776 39.875 40.800 -0.249 0.000 0.882 189 D HN 0.283 nan 8.370 nan 0.000 0.529 190 F N -0.489 119.493 119.950 0.054 0.000 2.740 190 F HA 0.287 4.813 4.527 -0.003 0.000 0.304 190 F C 1.211 177.076 175.800 0.108 0.000 1.098 190 F CA -0.237 57.817 58.000 0.089 0.000 1.258 190 F CB 0.622 39.700 39.000 0.130 0.000 1.061 190 F HN -0.175 nan 8.300 nan 0.000 0.598 191 I N -0.913 119.836 120.570 0.298 0.000 3.078 191 I HA 0.308 4.476 4.170 -0.003 0.000 0.318 191 I C 1.674 177.870 176.117 0.132 0.000 1.016 191 I CA -0.296 61.147 61.300 0.237 0.000 1.130 191 I CB 0.604 38.774 38.000 0.283 0.000 1.397 191 I HN -0.001 nan 8.210 nan 0.000 0.570 192 A N 2.497 125.366 122.820 0.082 0.000 1.859 192 A HA -0.129 4.190 4.320 -0.003 0.000 0.218 192 A C 1.585 179.163 177.584 -0.010 0.000 1.242 192 A CA 3.655 55.694 52.037 0.003 0.000 0.661 192 A CB -0.736 18.214 19.000 -0.083 0.000 0.842 192 A HN 1.149 nan 8.150 nan 0.000 0.455 193 A N -2.921 119.891 122.820 -0.012 0.000 3.557 193 A HA 0.010 4.329 4.320 -0.003 0.000 0.194 193 A C 0.689 178.276 177.584 0.005 0.000 1.301 193 A CA 0.771 52.810 52.037 0.004 0.000 1.197 193 A CB -1.230 17.750 19.000 -0.032 0.000 0.853 193 A HN 0.994 nan 8.150 nan 0.000 0.405 194 N N 1.236 119.888 118.700 -0.079 0.000 2.585 194 N HA 0.078 4.817 4.740 -0.003 0.000 0.213 194 N C 0.709 176.243 175.510 0.040 0.000 1.385 194 N CA 0.975 54.004 53.050 -0.036 0.000 0.871 194 N CB 0.071 38.456 38.487 -0.170 0.000 1.154 194 N HN 0.589 nan 8.380 nan 0.000 0.474 195 Q N -0.341 119.487 119.800 0.047 0.000 2.280 195 Q HA -0.020 4.318 4.340 -0.003 0.000 0.244 195 Q C 0.677 176.679 176.000 0.004 0.000 0.847 195 Q CA 0.309 56.133 55.803 0.036 0.000 0.945 195 Q CB 0.110 28.866 28.738 0.031 0.000 1.115 195 Q HN 0.690 nan 8.270 nan 0.000 0.513 196 D N 1.058 121.518 120.400 0.100 0.000 2.351 196 D HA -0.183 4.455 4.640 -0.003 0.000 0.216 196 D C 0.612 176.941 176.300 0.049 0.000 0.968 196 D CA 0.841 54.924 54.000 0.137 0.000 0.899 196 D CB 0.301 41.247 40.800 0.243 0.000 0.907 196 D HN 0.096 nan 8.370 nan 0.000 0.514 197 E N 0.482 120.701 120.200 0.031 0.000 2.230 197 E HA 0.016 4.364 4.350 -0.003 0.000 0.192 197 E C 2.098 178.688 176.600 -0.016 0.000 0.987 197 E CA 0.351 56.764 56.400 0.020 0.000 0.841 197 E CB -0.199 29.521 29.700 0.033 0.000 0.783 197 E HN 0.275 nan 8.360 nan 0.000 0.481 198 R N 0.587 121.058 120.500 -0.049 0.000 2.119 198 R HA 0.181 4.519 4.340 -0.003 0.000 0.222 198 R C 0.502 176.719 176.300 -0.138 0.000 1.088 198 R CA 0.643 56.694 56.100 -0.081 0.000 0.984 198 R CB 0.011 30.262 30.300 -0.083 0.000 0.884 198 R HN 0.078 nan 8.270 nan 0.000 0.447 199 A N 2.269 124.949 122.820 -0.233 0.000 2.898 199 A HA -0.052 4.266 4.320 -0.003 0.000 0.288 199 A C -0.040 177.477 177.584 -0.112 0.000 1.771 199 A CA 0.325 52.176 52.037 -0.309 0.000 1.383 199 A CB -1.148 17.469 19.000 -0.638 0.000 1.028 199 A HN 0.775 nan 8.150 nan 0.000 0.595 200 N N 0.324 118.977 118.700 -0.078 0.000 2.197 200 N HA 0.059 4.797 4.740 -0.003 0.000 0.228 200 N C -0.092 175.410 175.510 -0.013 0.000 1.212 200 N CA -0.349 52.685 53.050 -0.026 0.000 0.883 200 N CB 0.328 38.803 38.487 -0.020 0.000 1.107 200 N HN 0.549 nan 8.380 nan 0.000 0.519 201 N N 0.877 119.564 118.700 -0.022 0.000 2.791 201 N HA 0.257 4.996 4.740 -0.003 0.000 0.265 201 N C -1.528 173.993 175.510 0.018 0.000 1.580 201 N CA -0.494 52.557 53.050 0.002 0.000 0.809 201 N CB 0.729 39.213 38.487 -0.005 0.000 1.178 201 N HN 0.179 nan 8.380 nan 0.000 0.499 202 C N 1.421 120.741 119.300 0.034 0.000 2.561 202 C HA 0.443 4.901 4.460 -0.003 0.000 0.319 202 C C 1.960 176.970 174.990 0.032 0.000 1.198 202 C CA -0.805 58.239 59.018 0.044 0.000 1.665 202 C CB 0.811 28.604 27.740 0.089 0.000 2.258 202 C HN 0.676 nan 8.230 nan 0.000 0.493 203 I N 0.440 121.005 120.570 -0.008 0.000 2.867 203 I HA 0.085 4.254 4.170 -0.003 0.000 0.265 203 I C 0.941 177.039 176.117 -0.032 0.000 1.162 203 I CA 0.617 61.907 61.300 -0.016 0.000 1.471 203 I CB -0.365 37.611 38.000 -0.040 0.000 1.123 203 I HN 0.713 nan 8.210 nan 0.000 0.440 204 N N 4.093 122.714 118.700 -0.132 0.000 2.971 204 N HA 0.220 4.958 4.740 -0.003 0.000 0.294 204 N C -0.826 174.743 175.510 0.100 0.000 1.210 204 N CA 0.196 53.210 53.050 -0.060 0.000 1.157 204 N CB 0.154 38.492 38.487 -0.248 0.000 1.450 204 N HN 0.484 nan 8.380 nan 0.000 0.527 205 L N 0.732 122.020 121.223 0.109 0.000 2.346 205 L HA 0.344 4.682 4.340 -0.003 0.000 0.274 205 L C 0.381 177.311 176.870 0.099 0.000 1.007 205 L CA -1.206 53.693 54.840 0.099 0.000 0.818 205 L CB 1.531 43.637 42.059 0.077 0.000 1.284 205 L HN 0.259 nan 8.230 nan 0.000 0.424 206 D N 0.410 120.861 120.400 0.084 0.000 2.348 206 D HA 0.023 4.661 4.640 -0.003 0.000 0.272 206 D C 0.751 177.086 176.300 0.057 0.000 1.237 206 D CA -0.224 53.818 54.000 0.070 0.000 1.042 206 D CB 0.447 41.282 40.800 0.058 0.000 1.117 206 D HN 0.517 nan 8.370 nan 0.000 0.548 207 E N -0.940 119.288 120.200 0.046 0.000 2.077 207 E HA -0.167 4.181 4.350 -0.003 0.000 0.193 207 E C 1.681 178.302 176.600 0.037 0.000 0.989 207 E CA 1.020 57.443 56.400 0.039 0.000 0.800 207 E CB -0.044 29.675 29.700 0.032 0.000 0.746 207 E HN 0.198 nan 8.360 nan 0.000 0.452 208 K N -0.644 119.778 120.400 0.037 0.000 2.366 208 K HA 0.022 4.340 4.320 -0.003 0.000 0.198 208 K C 0.889 177.512 176.600 0.039 0.000 1.044 208 K CA 0.762 57.069 56.287 0.034 0.000 0.973 208 K CB 0.293 32.812 32.500 0.032 0.000 0.767 208 K HN 0.268 nan 8.250 nan 0.000 0.475 209 G N 0.916 109.744 108.800 0.046 0.000 2.164 209 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.212 209 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.212 209 G C -0.796 174.138 174.900 0.057 0.000 1.031 209 G CA -0.244 44.887 45.100 0.050 0.000 0.730 209 G HN 0.352 nan 8.290 nan 0.000 0.501 210 N N -0.720 118.017 118.700 0.062 0.000 2.384 210 N HA 0.658 5.397 4.740 -0.003 0.000 0.301 210 N C 0.555 176.116 175.510 0.085 0.000 1.133 210 N CA -0.188 52.903 53.050 0.070 0.000 0.853 210 N CB 2.049 40.571 38.487 0.058 0.000 1.241 210 N HN 0.755 nan 8.380 nan 0.000 0.502 211 V N -1.351 118.626 119.914 0.104 0.000 3.209 211 V HA 0.418 4.537 4.120 -0.003 0.000 0.305 211 V C 0.501 176.651 176.094 0.094 0.000 1.127 211 V CA -0.009 62.364 62.300 0.120 0.000 1.235 211 V CB 0.578 32.486 31.823 0.143 0.000 0.987 211 V HN 0.794 nan 8.190 nan 0.000 0.499 212 T N 1.190 115.812 114.554 0.114 0.000 2.977 212 T HA 0.445 4.793 4.350 -0.003 0.000 0.345 212 T C 0.208 174.989 174.700 0.136 0.000 1.562 212 T CA 0.089 62.246 62.100 0.095 0.000 1.090 212 T CB 1.440 70.366 68.868 0.096 0.000 1.383 212 T HN 1.427 nan 8.240 nan 0.000 0.484 213 T N 0.982 115.549 114.554 0.021 0.000 3.163 213 T HA 0.382 4.730 4.350 -0.003 0.000 0.252 213 T C 0.685 175.343 174.700 -0.069 0.000 1.056 213 T CA -0.345 61.680 62.100 -0.126 0.000 0.947 213 T CB -0.169 68.498 68.868 -0.335 0.000 1.016 213 T HN 0.503 nan 8.240 nan 0.000 0.554 214 R N 0.755 121.266 120.500 0.019 0.000 2.490 214 R HA 0.509 4.848 4.340 -0.003 0.000 0.278 214 R C 1.062 177.318 176.300 -0.073 0.000 1.069 214 R CA 0.358 56.446 56.100 -0.019 0.000 1.080 214 R CB 0.544 30.844 30.300 0.001 0.000 1.030 214 R HN 0.398 nan 8.270 nan 0.000 0.491 215 G N 1.860 110.575 108.800 -0.141 0.000 2.212 215 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.255 215 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.255 215 G C 0.578 175.096 174.900 -0.637 0.000 1.062 215 G CA 0.166 45.104 45.100 -0.269 0.000 0.815 215 G HN 0.674 nan 8.290 nan 0.000 0.497 216 K N -1.180 119.025 120.400 -0.325 0.000 2.360 216 K HA -0.072 4.246 4.320 -0.003 0.000 0.201 216 K C 1.934 178.525 176.600 -0.015 0.000 1.046 216 K CA 1.104 57.315 56.287 -0.127 0.000 0.945 216 K CB -0.007 32.559 32.500 0.109 0.000 0.750 216 K HN 0.703 nan 8.250 nan 0.000 0.464 217 W N 2.155 123.358 121.300 -0.163 0.000 2.481 217 W HA -0.139 4.519 4.660 -0.003 0.000 0.293 217 W C 1.692 178.160 176.519 -0.084 0.000 1.201 217 W CA 1.820 59.111 57.345 -0.090 0.000 1.328 217 W CB -0.057 29.362 29.460 -0.069 0.000 1.112 217 W HN 0.121 nan 8.180 nan 0.000 0.546 218 T N -2.070 112.466 114.554 -0.030 0.000 2.833 218 T HA -0.237 4.111 4.350 -0.003 0.000 0.269 218 T C 1.395 176.063 174.700 -0.053 0.000 1.054 218 T CA 1.797 63.864 62.100 -0.055 0.000 1.135 218 T CB -1.059 67.813 68.868 0.006 0.000 0.869 218 T HN 0.344 nan 8.240 nan 0.000 0.466 219 H N 0.670 119.694 119.070 -0.077 0.000 2.321 219 H HA 0.080 4.634 4.556 -0.003 0.000 0.300 219 H C 2.502 177.666 175.328 -0.273 0.000 1.087 219 H CA 0.957 56.925 56.048 -0.133 0.000 1.319 219 H CB -0.148 29.573 29.762 -0.069 0.000 1.379 219 H HN 0.091 nan 8.280 nan 0.000 0.501 220 L N 1.536 122.634 121.223 -0.207 0.000 1.990 220 L HA -0.269 4.070 4.340 -0.003 0.000 0.213 220 L C 1.848 178.458 176.870 -0.432 0.000 1.072 220 L CA 1.862 56.459 54.840 -0.405 0.000 0.755 220 L CB -0.790 40.910 42.059 -0.598 0.000 0.889 220 L HN 0.433 nan 8.230 nan 0.000 0.432 221 Q N -0.891 118.624 119.800 -0.475 0.000 2.170 221 Q HA -0.260 4.079 4.340 -0.003 0.000 0.203 221 Q C 2.191 178.092 176.000 -0.164 0.000 0.976 221 Q CA 1.737 57.339 55.803 -0.334 0.000 0.858 221 Q CB -0.108 28.466 28.738 -0.274 0.000 0.907 221 Q HN 0.346 nan 8.270 nan 0.000 0.433 222 R N 0.953 121.381 120.500 -0.120 0.000 2.075 222 R HA -0.096 4.242 4.340 -0.003 0.000 0.232 222 R C 1.876 178.161 176.300 -0.024 0.000 1.126 222 R CA 1.293 57.367 56.100 -0.042 0.000 0.963 222 R CB -0.362 29.933 30.300 -0.008 0.000 0.858 222 R HN 0.172 nan 8.270 nan 0.000 0.435 223 I N 0.847 121.336 120.570 -0.136 0.000 2.252 223 I HA -0.191 3.977 4.170 -0.003 0.000 0.245 223 I C 2.174 178.316 176.117 0.043 0.000 1.102 223 I CA 1.344 62.579 61.300 -0.109 0.000 1.385 223 I CB -1.047 36.634 38.000 -0.532 0.000 1.064 223 I HN 0.221 nan 8.210 nan 0.000 0.414 224 R N 0.418 120.886 120.500 -0.053 0.000 2.080 224 R HA -0.216 4.122 4.340 -0.003 0.000 0.236 224 R C 2.392 178.723 176.300 0.052 0.000 1.137 224 R CA 1.550 57.645 56.100 -0.008 0.000 0.943 224 R CB -0.471 29.780 30.300 -0.081 0.000 0.846 224 R HN 0.149 nan 8.270 nan 0.000 0.431 225 R N 1.405 121.925 120.500 0.034 0.000 2.120 225 R HA -0.118 4.220 4.340 -0.003 0.000 0.234 225 R C 1.336 177.698 176.300 0.103 0.000 1.123 225 R CA 1.698 57.831 56.100 0.055 0.000 0.975 225 R CB -0.577 29.744 30.300 0.035 0.000 0.866 225 R HN 0.182 nan 8.270 nan 0.000 0.446 226 D N 0.003 120.500 120.400 0.162 0.000 2.117 226 D HA -0.127 4.511 4.640 -0.003 0.000 0.197 226 D C 1.906 178.330 176.300 0.206 0.000 0.987 226 D CA 1.605 55.736 54.000 0.217 0.000 0.829 226 D CB -0.131 40.938 40.800 0.448 0.000 0.961 226 D HN 0.301 nan 8.370 nan 0.000 0.460 227 I N 0.760 121.486 120.570 0.261 0.000 2.179 227 I HA -0.296 3.872 4.170 -0.003 0.000 0.242 227 I C 2.435 178.664 176.117 0.185 0.000 1.088 227 I CA 1.109 62.558 61.300 0.249 0.000 1.357 227 I CB -0.326 37.823 38.000 0.250 0.000 1.051 227 I HN -0.005 nan 8.210 nan 0.000 0.409 228 Q N 0.577 120.452 119.800 0.125 0.000 2.096 228 Q HA -0.211 4.127 4.340 -0.003 0.000 0.204 228 Q C 2.035 178.073 176.000 0.063 0.000 0.982 228 Q CA 1.544 57.392 55.803 0.075 0.000 0.850 228 Q CB -0.245 28.523 28.738 0.051 0.000 0.901 228 Q HN 0.505 nan 8.270 nan 0.000 0.422 229 N N 0.230 118.979 118.700 0.082 0.000 2.142 229 N HA -0.131 4.607 4.740 -0.003 0.000 0.186 229 N C 1.482 177.034 175.510 0.071 0.000 1.023 229 N CA 0.878 53.966 53.050 0.063 0.000 0.852 229 N CB -0.386 38.142 38.487 0.068 0.000 0.998 229 N HN 0.179 nan 8.380 nan 0.000 0.424 230 F N 2.434 122.359 119.950 -0.040 0.000 2.126 230 F HA -0.135 4.390 4.527 -0.003 0.000 0.299 230 F C 2.294 178.067 175.800 -0.045 0.000 1.096 230 F CA 1.440 59.399 58.000 -0.068 0.000 1.255 230 F CB -0.237 38.693 39.000 -0.116 0.000 0.997 230 F HN -0.080 nan 8.300 nan 0.000 0.479 231 K N 0.558 120.868 120.400 -0.150 0.000 1.991 231 K HA -0.265 4.053 4.320 -0.003 0.000 0.212 231 K C 2.240 178.715 176.600 -0.208 0.000 1.049 231 K CA 2.114 58.268 56.287 -0.221 0.000 0.932 231 K CB -0.457 32.016 32.500 -0.045 0.000 0.717 231 K HN 0.606 nan 8.250 nan 0.000 0.441 232 E N 0.234 120.367 120.200 -0.113 0.000 2.106 232 E HA -0.213 4.135 4.350 -0.003 0.000 0.192 232 E C 1.459 177.996 176.600 -0.105 0.000 0.984 232 E CA 1.350 57.697 56.400 -0.088 0.000 0.806 232 E CB -0.198 29.476 29.700 -0.044 0.000 0.750 232 E HN 0.425 nan 8.360 nan 0.000 0.458 233 E N 0.443 120.573 120.200 -0.117 0.000 2.409 233 E HA -0.034 4.314 4.350 -0.003 0.000 0.198 233 E C 0.890 177.400 176.600 -0.149 0.000 1.024 233 E CA 0.531 56.869 56.400 -0.102 0.000 0.861 233 E CB 0.033 29.696 29.700 -0.062 0.000 0.788 233 E HN 0.332 nan 8.360 nan 0.000 0.521 234 N N -0.409 118.145 118.700 -0.243 0.000 2.197 234 N HA 0.167 4.905 4.740 -0.003 0.000 0.228 234 N C -0.362 175.037 175.510 -0.185 0.000 1.212 234 N CA 0.539 53.440 53.050 -0.248 0.000 0.883 234 N CB 1.475 39.695 38.487 -0.444 0.000 1.107 234 N HN 0.009 nan 8.380 nan 0.000 0.519 235 A N 0.831 123.562 122.820 -0.147 0.000 2.640 235 A HA -0.204 4.114 4.320 -0.003 0.000 0.300 235 A C -0.310 177.212 177.584 -0.105 0.000 1.499 235 A CA 0.621 52.597 52.037 -0.101 0.000 0.759 235 A CB -1.881 17.077 19.000 -0.069 0.000 1.048 235 A HN 0.181 nan 8.150 nan 0.000 0.450 236 L N -0.822 120.315 121.223 -0.143 0.000 2.352 236 L HA 0.657 4.995 4.340 -0.003 0.000 0.269 236 L C 0.985 177.809 176.870 -0.077 0.000 1.034 236 L CA 0.570 55.337 54.840 -0.122 0.000 0.806 236 L CB 1.546 43.487 42.059 -0.197 0.000 1.244 236 L HN 0.449 nan 8.230 nan 0.000 0.447 237 D N -0.552 119.821 120.400 -0.046 0.000 2.482 237 D HA 0.108 4.747 4.640 -0.003 0.000 0.251 237 D C -0.308 175.986 176.300 -0.011 0.000 1.073 237 D CA 0.317 54.301 54.000 -0.026 0.000 0.892 237 D CB 0.553 41.341 40.800 -0.019 0.000 1.202 237 D HN 0.154 nan 8.370 nan 0.000 0.496 238 K N 0.694 121.091 120.400 -0.004 0.000 2.244 238 K HA 0.654 4.972 4.320 -0.003 0.000 0.260 238 K C -1.218 175.401 176.600 0.032 0.000 0.951 238 K CA -0.598 55.698 56.287 0.015 0.000 0.826 238 K CB 2.307 34.820 32.500 0.022 0.000 1.108 238 K HN -0.202 nan 8.250 nan 0.000 0.433 239 V N 4.226 124.172 119.914 0.053 0.000 2.925 239 V HA 0.554 4.673 4.120 -0.003 0.000 0.311 239 V C -0.809 175.327 176.094 0.070 0.000 1.104 239 V CA -0.854 61.501 62.300 0.091 0.000 0.954 239 V CB 2.086 34.008 31.823 0.165 0.000 1.022 239 V HN 0.608 nan 8.190 nan 0.000 0.427 240 I N 3.089 123.683 120.570 0.039 0.000 2.533 240 I HA 0.541 4.709 4.170 -0.003 0.000 0.290 240 I C -0.924 175.207 176.117 0.023 0.000 1.056 240 I CA -0.932 60.381 61.300 0.021 0.000 1.057 240 I CB 2.300 40.267 38.000 -0.055 0.000 1.240 240 I HN 0.239 nan 8.210 nan 0.000 0.423 241 V N 6.730 126.696 119.914 0.087 0.000 2.435 241 V HA 0.503 4.621 4.120 -0.003 0.000 0.290 241 V C -0.409 175.635 176.094 -0.083 0.000 1.030 241 V CA -0.580 61.789 62.300 0.116 0.000 0.881 241 V CB 2.099 34.141 31.823 0.364 0.000 0.983 241 V HN 0.492 nan 8.190 nan 0.000 0.445 242 L N 4.834 125.985 121.223 -0.119 0.000 2.438 242 L HA 0.540 4.878 4.340 -0.003 0.000 0.270 242 L C -1.155 175.612 176.870 -0.172 0.000 0.972 242 L CA -0.385 54.326 54.840 -0.215 0.000 0.831 242 L CB 1.690 43.653 42.059 -0.160 0.000 1.273 242 L HN 0.813 nan 8.230 nan 0.000 0.405 243 W N 5.463 126.527 121.300 -0.394 0.000 2.358 243 W HA 0.310 4.968 4.660 -0.003 0.000 0.307 243 W C -0.548 175.855 176.519 -0.194 0.000 1.203 243 W CA -0.193 56.981 57.345 -0.285 0.000 1.279 243 W CB 1.457 30.762 29.460 -0.258 0.000 1.264 243 W HN 0.629 nan 8.180 nan 0.000 0.474 244 T N 4.697 118.972 114.554 -0.465 0.000 3.633 244 T HA 0.491 4.839 4.350 -0.003 0.000 0.278 244 T C -0.149 174.283 174.700 -0.447 0.000 0.991 244 T CA -0.058 61.872 62.100 -0.284 0.000 1.036 244 T CB -0.796 67.968 68.868 -0.172 0.000 1.148 244 T HN 0.441 nan 8.240 nan 0.000 0.501 245 A N 1.403 123.694 122.820 -0.882 0.000 2.326 245 A HA 0.805 5.123 4.320 -0.003 0.000 0.303 245 A C 0.133 177.631 177.584 -0.144 0.000 1.164 245 A CA -0.784 50.845 52.037 -0.681 0.000 0.929 245 A CB 0.336 18.566 19.000 -1.284 0.000 1.363 245 A HN 0.550 nan 8.150 nan 0.000 0.498 246 N N 0.602 119.280 118.700 -0.036 0.000 2.407 246 N HA 0.192 4.930 4.740 -0.003 0.000 0.250 246 N C -0.109 175.566 175.510 0.275 0.000 1.236 246 N CA 0.707 53.823 53.050 0.110 0.000 0.879 246 N CB 0.145 38.687 38.487 0.092 0.000 1.088 246 N HN 0.544 nan 8.380 nan 0.000 0.450 247 T N 2.101 116.787 114.554 0.221 0.000 2.928 247 T HA 0.043 4.391 4.350 -0.003 0.000 0.305 247 T C 0.477 175.299 174.700 0.204 0.000 1.035 247 T CA 0.125 62.355 62.100 0.216 0.000 1.145 247 T CB 0.239 69.195 68.868 0.147 0.000 0.963 247 T HN 0.350 nan 8.240 nan 0.000 0.545 248 E N 1.131 121.431 120.200 0.166 0.000 2.254 248 E HA 0.359 4.707 4.350 -0.003 0.000 0.261 248 E C 0.273 176.988 176.600 0.192 0.000 1.051 248 E CA -1.020 55.496 56.400 0.193 0.000 0.902 248 E CB 0.982 30.748 29.700 0.110 0.000 1.168 248 E HN 0.554 nan 8.360 nan 0.000 0.423 249 R N 0.713 121.366 120.500 0.255 0.000 2.490 249 R HA 0.172 4.510 4.340 -0.003 0.000 0.280 249 R C -0.738 175.728 176.300 0.276 0.000 1.077 249 R CA -0.541 55.691 56.100 0.220 0.000 1.065 249 R CB 0.215 30.593 30.300 0.129 0.000 1.003 249 R HN 0.426 nan 8.270 nan 0.000 0.470 250 Y N 1.583 121.914 120.300 0.053 0.000 2.805 250 Y HA -0.041 4.508 4.550 -0.003 0.000 0.337 250 Y C 0.728 176.679 175.900 0.085 0.000 1.252 250 Y CA 0.427 58.551 58.100 0.040 0.000 1.515 250 Y CB 0.586 39.053 38.460 0.012 0.000 1.305 250 Y HN 0.400 nan 8.280 nan 0.000 0.600 251 V N 3.789 123.807 119.914 0.172 0.000 2.716 251 V HA 0.265 4.383 4.120 -0.003 0.000 0.304 251 V C -0.577 175.608 176.094 0.153 0.000 1.053 251 V CA -0.842 61.574 62.300 0.192 0.000 0.984 251 V CB 1.820 33.745 31.823 0.170 0.000 1.021 251 V HN 0.735 nan 8.190 nan 0.000 0.467 252 E N 3.481 123.766 120.200 0.141 0.000 2.105 252 E HA 0.240 4.588 4.350 -0.003 0.000 0.285 252 E C -0.650 176.013 176.600 0.105 0.000 1.055 252 E CA 0.005 56.474 56.400 0.115 0.000 0.843 252 E CB 1.259 31.014 29.700 0.092 0.000 1.067 252 E HN 0.518 nan 8.360 nan 0.000 0.398 253 V N 4.812 124.779 119.914 0.088 0.000 2.415 253 V HA 0.357 4.475 4.120 -0.003 0.000 0.267 253 V C -0.595 175.533 176.094 0.057 0.000 1.042 253 V CA 0.209 62.549 62.300 0.067 0.000 1.000 253 V CB 0.390 32.249 31.823 0.060 0.000 1.015 253 V HN 0.674 nan 8.190 nan 0.000 0.478 254 S N 8.392 124.120 115.700 0.048 0.000 2.689 254 S HA 0.670 5.139 4.470 -0.003 0.000 0.306 254 S C -2.805 171.802 174.600 0.012 0.000 1.104 254 S CA -1.141 57.080 58.200 0.036 0.000 0.973 254 S CB 2.172 65.402 63.200 0.051 0.000 1.121 254 S HN 0.806 nan 8.310 nan 0.000 0.523 255 P HA 0.318 nan 4.420 nan 0.000 0.286 255 P C 0.450 177.739 177.300 -0.018 0.000 1.269 255 P CA 0.274 63.374 63.100 -0.001 0.000 0.787 255 P CB 0.705 32.409 31.700 0.007 0.000 0.920 256 G N 1.548 110.331 108.800 -0.029 0.000 2.136 256 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.242 256 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.242 256 G C 0.241 175.088 174.900 -0.087 0.000 0.989 256 G CA 0.153 45.227 45.100 -0.045 0.000 0.682 256 G HN 0.583 nan 8.290 nan 0.000 0.522 257 V N -0.644 119.204 119.914 -0.111 0.000 3.177 257 V HA 0.379 4.497 4.120 -0.003 0.000 0.219 257 V C 1.114 177.113 176.094 -0.159 0.000 1.344 257 V CA 1.635 63.798 62.300 -0.227 0.000 1.324 257 V CB 0.206 31.821 31.823 -0.347 0.000 1.165 257 V HN 0.796 nan 8.190 nan 0.000 0.510 258 N N -0.778 117.874 118.700 -0.079 0.000 2.390 258 N HA 0.084 4.823 4.740 -0.003 0.000 0.259 258 N C -0.090 175.418 175.510 -0.003 0.000 1.395 258 N CA 0.521 53.553 53.050 -0.030 0.000 0.852 258 N CB 0.404 38.888 38.487 -0.006 0.000 1.371 258 N HN 0.532 nan 8.380 nan 0.000 0.491 259 D N 0.748 121.144 120.400 -0.007 0.000 2.305 259 D HA -0.040 4.598 4.640 -0.003 0.000 0.206 259 D C 0.701 177.008 176.300 0.011 0.000 0.974 259 D CA 0.939 54.944 54.000 0.009 0.000 0.871 259 D CB -0.010 40.794 40.800 0.007 0.000 0.947 259 D HN 0.313 nan 8.370 nan 0.000 0.516 260 T N -2.939 111.616 114.554 0.001 0.000 2.903 260 T HA 0.435 4.783 4.350 -0.003 0.000 0.299 260 T C 1.270 175.973 174.700 0.005 0.000 1.093 260 T CA -0.803 61.299 62.100 0.003 0.000 1.002 260 T CB 1.807 70.671 68.868 -0.007 0.000 1.127 260 T HN 0.022 nan 8.240 nan 0.000 0.488 261 M N 0.104 119.713 119.600 0.014 0.000 2.202 261 M HA -0.018 4.460 4.480 -0.003 0.000 0.262 261 M C 1.421 177.736 176.300 0.024 0.000 1.063 261 M CA 1.653 56.971 55.300 0.030 0.000 1.097 261 M CB -0.882 31.749 32.600 0.051 0.000 1.382 261 M HN 0.615 nan 8.290 nan 0.000 0.413 262 E N 1.640 121.840 120.200 0.001 0.000 2.017 262 E HA -0.109 4.239 4.350 -0.003 0.000 0.193 262 E C 1.945 178.533 176.600 -0.018 0.000 0.997 262 E CA 1.688 58.082 56.400 -0.011 0.000 0.804 262 E CB -0.328 29.356 29.700 -0.026 0.000 0.757 262 E HN 0.566 nan 8.360 nan 0.000 0.448 263 N N 0.424 119.109 118.700 -0.025 0.000 2.043 263 N HA -0.176 4.562 4.740 -0.003 0.000 0.193 263 N C 1.865 177.351 175.510 -0.041 0.000 1.037 263 N CA 0.845 53.869 53.050 -0.043 0.000 0.851 263 N CB -0.566 37.891 38.487 -0.050 0.000 1.027 263 N HN 0.067 nan 8.380 nan 0.000 0.422 264 L N 1.648 122.861 121.223 -0.017 0.000 1.997 264 L HA -0.144 4.194 4.340 -0.003 0.000 0.216 264 L C 2.178 179.074 176.870 0.043 0.000 1.074 264 L CA 1.473 56.316 54.840 0.005 0.000 0.763 264 L CB -0.750 41.323 42.059 0.024 0.000 0.890 264 L HN 0.160 nan 8.230 nan 0.000 0.434 265 L N -1.277 119.986 121.223 0.067 0.000 2.131 265 L HA -0.202 4.136 4.340 -0.003 0.000 0.210 265 L C 2.556 179.440 176.870 0.024 0.000 1.092 265 L CA 1.170 56.092 54.840 0.136 0.000 0.759 265 L CB -0.517 41.631 42.059 0.149 0.000 0.903 265 L HN 0.413 nan 8.230 nan 0.000 0.435 266 Q N 0.044 119.820 119.800 -0.040 0.000 2.083 266 Q HA -0.121 4.218 4.340 -0.003 0.000 0.198 266 Q C 2.285 178.252 176.000 -0.055 0.000 0.969 266 Q CA 2.023 57.771 55.803 -0.092 0.000 0.838 266 Q CB -0.146 28.541 28.738 -0.084 0.000 0.900 266 Q HN 0.315 nan 8.270 nan 0.000 0.436 267 S N 0.376 116.053 115.700 -0.039 0.000 2.359 267 S HA -0.150 4.318 4.470 -0.003 0.000 0.224 267 S C 1.896 176.544 174.600 0.080 0.000 1.035 267 S CA 1.472 59.658 58.200 -0.023 0.000 1.018 267 S CB -0.455 62.667 63.200 -0.129 0.000 0.876 267 S HN 0.431 nan 8.310 nan 0.000 0.448 268 I N 1.485 122.120 120.570 0.108 0.000 2.163 268 I HA -0.253 3.915 4.170 -0.003 0.000 0.243 268 I C 2.239 178.461 176.117 0.174 0.000 1.085 268 I CA 1.361 62.770 61.300 0.182 0.000 1.347 268 I CB -0.369 37.805 38.000 0.290 0.000 1.044 268 I HN 0.250 nan 8.210 nan 0.000 0.408 269 K N 0.594 121.047 120.400 0.087 0.000 2.360 269 K HA -0.097 4.221 4.320 -0.003 0.000 0.201 269 K C 0.960 177.540 176.600 -0.033 0.000 1.046 269 K CA 0.828 57.083 56.287 -0.054 0.000 0.945 269 K CB -0.170 32.116 32.500 -0.357 0.000 0.750 269 K HN 0.354 nan 8.250 nan 0.000 0.464 270 N N 1.144 119.846 118.700 0.004 0.000 2.235 270 N HA -0.025 4.714 4.740 -0.003 0.000 0.209 270 N C -0.760 174.773 175.510 0.038 0.000 1.122 270 N CA 0.314 53.372 53.050 0.014 0.000 0.845 270 N CB 0.647 39.152 38.487 0.030 0.000 1.004 270 N HN 0.030 nan 8.380 nan 0.000 0.499 271 D N 0.238 120.664 120.400 0.043 0.000 2.955 271 D HA -0.234 4.405 4.640 -0.003 0.000 0.226 271 D C 0.231 176.545 176.300 0.024 0.000 1.178 271 D CA 0.947 54.955 54.000 0.013 0.000 0.808 271 D CB -2.022 38.755 40.800 -0.039 0.000 1.099 271 D HN 0.521 nan 8.370 nan 0.000 0.421 272 H N 1.120 120.186 119.070 -0.007 0.000 3.144 272 H HA -0.082 4.472 4.556 -0.003 0.000 0.336 272 H C 1.757 177.093 175.328 0.014 0.000 1.065 272 H CA 1.586 57.636 56.048 0.004 0.000 1.338 272 H CB 0.884 30.659 29.762 0.020 0.000 1.251 272 H HN 0.076 nan 8.280 nan 0.000 0.602 273 E N 3.042 122.923 120.200 -0.532 0.000 2.481 273 E HA -0.100 4.249 4.350 -0.003 0.000 0.195 273 E C 0.441 177.049 176.600 0.013 0.000 1.047 273 E CA 0.745 57.001 56.400 -0.240 0.000 0.867 273 E CB -0.001 29.525 29.700 -0.289 0.000 0.858 273 E HN 0.801 nan 8.360 nan 0.000 0.513 274 E N 0.695 120.991 120.200 0.159 0.000 2.437 274 E HA 0.130 4.479 4.350 -0.003 0.000 0.189 274 E C -0.157 176.645 176.600 0.336 0.000 1.054 274 E CA -0.183 56.431 56.400 0.356 0.000 0.874 274 E CB 0.395 30.350 29.700 0.425 0.000 1.011 274 E HN 0.116 nan 8.360 nan 0.000 0.474 275 I N 1.864 122.611 120.570 0.295 0.000 2.306 275 I HA 0.273 4.442 4.170 -0.003 0.000 0.288 275 I C 0.495 176.652 176.117 0.066 0.000 1.036 275 I CA -0.693 60.706 61.300 0.164 0.000 1.221 275 I CB 0.217 38.318 38.000 0.168 0.000 1.385 275 I HN -0.106 nan 8.210 nan 0.000 0.472 276 A N 8.959 131.645 122.820 -0.224 0.000 2.246 276 A HA 0.651 4.969 4.320 -0.003 0.000 0.291 276 A C -1.595 175.779 177.584 -0.350 0.000 1.103 276 A CA -1.157 50.411 52.037 -0.781 0.000 0.844 276 A CB 0.109 18.492 19.000 -1.028 0.000 1.136 276 A HN 0.469 nan 8.150 nan 0.000 0.500 277 P HA -0.137 nan 4.420 nan 0.000 0.217 277 P C 1.753 179.078 177.300 0.043 0.000 1.150 277 P CA 2.181 65.126 63.100 -0.259 0.000 0.832 277 P CB 0.043 31.648 31.700 -0.159 0.000 0.787 278 S N -1.756 113.812 115.700 -0.220 0.000 2.383 278 S HA -0.140 4.329 4.470 -0.003 0.000 0.227 278 S C 1.865 176.298 174.600 -0.278 0.000 1.026 278 S CA 1.871 59.827 58.200 -0.407 0.000 0.981 278 S CB -1.990 60.512 63.200 -1.163 0.000 0.818 278 S HN 0.096 nan 8.310 nan 0.000 0.472 279 T N 2.916 117.303 114.554 -0.278 0.000 2.720 279 T HA 0.057 4.406 4.350 -0.003 0.000 0.268 279 T C 1.739 176.336 174.700 -0.172 0.000 1.037 279 T CA 1.619 63.595 62.100 -0.208 0.000 1.144 279 T CB -0.501 68.287 68.868 -0.134 0.000 0.864 279 T HN 0.418 nan 8.240 nan 0.000 0.444 280 I N -0.186 120.295 120.570 -0.149 0.000 2.252 280 I HA -0.078 4.090 4.170 -0.003 0.000 0.245 280 I C 1.995 177.933 176.117 -0.298 0.000 1.102 280 I CA 1.307 62.484 61.300 -0.206 0.000 1.385 280 I CB -0.356 37.506 38.000 -0.230 0.000 1.064 280 I HN 0.154 nan 8.210 nan 0.000 0.414 281 F N 0.929 120.716 119.950 -0.272 0.000 2.216 281 F HA -0.188 4.337 4.527 -0.003 0.000 0.300 281 F C 2.572 178.110 175.800 -0.436 0.000 1.085 281 F CA 1.301 59.134 58.000 -0.278 0.000 1.326 281 F CB -0.510 38.438 39.000 -0.085 0.000 1.027 281 F HN 0.005 nan 8.300 nan 0.000 0.497 282 A N 0.000 122.491 122.820 -0.549 0.000 1.855 282 A HA -0.054 4.264 4.320 -0.003 0.000 0.215 282 A C 2.409 179.796 177.584 -0.328 0.000 1.191 282 A CA 1.645 53.157 52.037 -0.875 0.000 0.613 282 A CB -1.332 17.272 19.000 -0.659 0.000 0.829 282 A HN 0.288 nan 8.150 nan 0.000 0.442 283 A N -0.055 122.637 122.820 -0.214 0.000 1.883 283 A HA 0.119 4.437 4.320 -0.003 0.000 0.217 283 A C 2.534 180.042 177.584 -0.126 0.000 1.186 283 A CA 2.343 54.305 52.037 -0.125 0.000 0.624 283 A CB -1.146 17.795 19.000 -0.099 0.000 0.822 283 A HN 1.113 nan 8.150 nan 0.000 0.444 284 A N -0.644 122.072 122.820 -0.173 0.000 1.908 284 A HA -0.102 4.216 4.320 -0.003 0.000 0.218 284 A C 2.459 180.013 177.584 -0.049 0.000 1.181 284 A CA 2.206 54.151 52.037 -0.154 0.000 0.627 284 A CB -0.914 17.950 19.000 -0.227 0.000 0.818 284 A HN 0.463 nan 8.150 nan 0.000 0.445 285 S N -0.281 115.418 115.700 -0.001 0.000 2.368 285 S HA -0.092 4.376 4.470 -0.003 0.000 0.225 285 S C 1.794 176.432 174.600 0.063 0.000 1.030 285 S CA 1.451 59.716 58.200 0.108 0.000 0.999 285 S CB -0.475 62.881 63.200 0.261 0.000 0.844 285 S HN 0.549 nan 8.310 nan 0.000 0.459 286 I N 1.287 121.866 120.570 0.014 0.000 2.286 286 I HA -0.151 4.017 4.170 -0.003 0.000 0.248 286 I C 1.822 177.929 176.117 -0.017 0.000 1.115 286 I CA 1.072 62.372 61.300 0.001 0.000 1.392 286 I CB -0.344 37.646 38.000 -0.017 0.000 1.065 286 I HN 0.218 nan 8.210 nan 0.000 0.418 287 L N 0.123 121.330 121.223 -0.026 0.000 2.376 287 L HA -0.101 4.237 4.340 -0.003 0.000 0.219 287 L C 1.981 178.838 176.870 -0.022 0.000 1.133 287 L CA 0.715 55.536 54.840 -0.030 0.000 0.816 287 L CB -0.312 41.719 42.059 -0.046 0.000 0.933 287 L HN 0.202 nan 8.230 nan 0.000 0.449 288 E N 0.019 120.217 120.200 -0.004 0.000 2.474 288 E HA 0.100 4.449 4.350 -0.003 0.000 0.195 288 E C 1.415 178.023 176.600 0.012 0.000 1.039 288 E CA 0.587 56.995 56.400 0.014 0.000 0.881 288 E CB 0.472 30.201 29.700 0.047 0.000 0.970 288 E HN 0.362 nan 8.360 nan 0.000 0.486 289 G N 1.590 110.389 108.800 -0.001 0.000 2.198 289 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.260 289 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.260 289 G C 0.441 175.342 174.900 0.001 0.000 1.025 289 G CA 0.621 45.709 45.100 -0.020 0.000 0.769 289 G HN 0.256 nan 8.290 nan 0.000 0.507 290 V N -2.836 117.109 119.914 0.050 0.000 2.513 290 V HA 0.834 4.952 4.120 -0.003 0.000 0.299 290 V C -1.883 174.288 176.094 0.129 0.000 1.035 290 V CA -3.131 59.220 62.300 0.084 0.000 0.889 290 V CB 1.979 33.876 31.823 0.124 0.000 0.988 290 V HN 0.021 nan 8.190 nan 0.000 0.440 291 P HA 0.124 nan 4.420 nan 0.000 0.264 291 P C -1.464 175.979 177.300 0.238 0.000 1.183 291 P CA 0.564 63.772 63.100 0.181 0.000 0.763 291 P CB -0.050 31.751 31.700 0.167 0.000 0.807 292 Y N 3.986 124.375 120.300 0.149 0.000 2.326 292 Y HA 0.520 5.068 4.550 -0.003 0.000 0.329 292 Y C -0.774 175.291 175.900 0.275 0.000 0.973 292 Y CA -0.759 57.465 58.100 0.207 0.000 1.162 292 Y CB 0.776 39.385 38.460 0.249 0.000 1.147 292 Y HN 0.199 nan 8.280 nan 0.000 0.456 293 I N 5.674 126.073 120.570 -0.284 0.000 2.354 293 I HA 0.240 4.408 4.170 -0.003 0.000 0.292 293 I C -0.546 175.399 176.117 -0.286 0.000 0.989 293 I CA -0.822 60.406 61.300 -0.121 0.000 1.188 293 I CB 1.310 39.256 38.000 -0.091 0.000 1.342 293 I HN 0.586 nan 8.210 nan 0.000 0.457 294 N N 4.745 123.431 118.700 -0.024 0.000 2.500 294 N HA 0.247 4.985 4.740 -0.003 0.000 0.236 294 N C 0.733 176.240 175.510 -0.005 0.000 1.022 294 N CA -0.318 52.662 53.050 -0.117 0.000 0.935 294 N CB 1.512 39.788 38.487 -0.352 0.000 1.147 294 N HN 0.742 nan 8.380 nan 0.000 0.512 295 G N 1.376 110.226 108.800 0.083 0.000 2.920 295 G HA2 0.008 3.966 3.960 -0.003 0.000 0.208 295 G HA3 0.008 3.966 3.960 -0.003 0.000 0.208 295 G C 0.085 175.064 174.900 0.133 0.000 1.159 295 G CA 0.013 45.178 45.100 0.108 0.000 0.784 295 G HN 0.501 nan 8.290 nan 0.000 0.535 296 S N 0.170 115.944 115.700 0.125 0.000 2.718 296 S HA 0.441 4.910 4.470 -0.003 0.000 0.300 296 S C -1.515 173.070 174.600 -0.024 0.000 1.117 296 S CA -1.071 57.180 58.200 0.085 0.000 1.002 296 S CB 2.583 65.870 63.200 0.144 0.000 1.092 296 S HN -0.034 nan 8.310 nan 0.000 0.542 297 P HA -0.071 nan 4.420 nan 0.000 0.225 297 P C -0.369 176.884 177.300 -0.079 0.000 1.156 297 P CA 0.610 63.716 63.100 0.010 0.000 0.787 297 P CB -0.054 31.689 31.700 0.072 0.000 0.802 298 Q N 2.009 121.707 119.800 -0.171 0.000 2.369 298 Q HA 0.008 4.346 4.340 -0.003 0.000 0.295 298 Q C 0.741 176.372 176.000 -0.614 0.000 1.075 298 Q CA 0.189 55.747 55.803 -0.410 0.000 0.941 298 Q CB -0.732 27.816 28.738 -0.317 0.000 1.260 298 Q HN 0.156 nan 8.270 nan 0.000 0.417 299 N N 1.143 119.310 118.700 -0.888 0.000 3.303 299 N HA 0.004 4.742 4.740 -0.003 0.000 0.304 299 N C -0.358 174.914 175.510 -0.397 0.000 1.302 299 N CA -0.094 52.592 53.050 -0.607 0.000 1.213 299 N CB 0.275 38.380 38.487 -0.637 0.000 1.481 299 N HN 0.508 nan 8.380 nan 0.000 0.546 300 T N 0.140 114.404 114.554 -0.484 0.000 2.708 300 T HA -0.038 4.311 4.350 -0.003 0.000 0.266 300 T C 0.473 175.007 174.700 -0.277 0.000 1.037 300 T CA 0.949 62.758 62.100 -0.484 0.000 1.146 300 T CB -0.384 68.037 68.868 -0.746 0.000 0.865 300 T HN 0.489 nan 8.240 nan 0.000 0.435 301 F N 2.482 122.365 119.950 -0.112 0.000 2.626 301 F HA 0.246 4.772 4.527 -0.002 0.000 0.368 301 F C 0.781 176.550 175.800 -0.051 0.000 1.227 301 F CA -0.949 57.013 58.000 -0.064 0.000 1.302 301 F CB -0.584 38.404 39.000 -0.020 0.000 1.733 301 F HN -0.042 nan 8.300 nan 0.000 0.672 302 V N 4.654 124.629 119.914 0.101 0.000 3.096 302 V HA -0.018 4.101 4.120 -0.003 0.000 0.306 302 V C -0.813 175.327 176.094 0.077 0.000 1.088 302 V CA -1.281 61.055 62.300 0.059 0.000 1.129 302 V CB 1.329 33.169 31.823 0.027 0.000 1.014 302 V HN 0.238 nan 8.190 nan 0.000 0.486 303 P HA -0.131 nan 4.420 nan 0.000 0.215 303 P C 1.478 178.807 177.300 0.048 0.000 1.157 303 P CA 2.180 65.317 63.100 0.061 0.000 0.874 303 P CB -0.121 31.612 31.700 0.056 0.000 0.790 304 G N 0.068 108.891 108.800 0.038 0.000 2.422 304 G HA2 -0.238 3.721 3.960 -0.003 0.000 0.218 304 G HA3 -0.238 3.721 3.960 -0.003 0.000 0.218 304 G C 1.588 176.509 174.900 0.035 0.000 1.146 304 G CA 0.487 45.605 45.100 0.030 0.000 0.769 304 G HN 0.198 nan 8.290 nan 0.000 0.547 305 L N 0.713 121.962 121.223 0.042 0.000 2.056 305 L HA 0.012 4.350 4.340 -0.003 0.000 0.207 305 L C 3.040 179.924 176.870 0.023 0.000 1.078 305 L CA 1.136 56.003 54.840 0.045 0.000 0.749 305 L CB -0.435 41.674 42.059 0.084 0.000 0.901 305 L HN 0.109 nan 8.230 nan 0.000 0.433 306 V N -0.763 119.164 119.914 0.022 0.000 2.343 306 V HA -0.350 3.768 4.120 -0.003 0.000 0.247 306 V C 2.497 178.572 176.094 -0.031 0.000 1.051 306 V CA 1.948 64.224 62.300 -0.040 0.000 1.036 306 V CB -0.750 31.073 31.823 -0.000 0.000 0.654 306 V HN 0.592 nan 8.190 nan 0.000 0.451 307 Q N -0.337 119.472 119.800 0.015 0.000 2.061 307 Q HA -0.231 4.107 4.340 -0.003 0.000 0.204 307 Q C 2.378 178.407 176.000 0.049 0.000 0.984 307 Q CA 1.983 57.806 55.803 0.033 0.000 0.846 307 Q CB -0.206 28.553 28.738 0.036 0.000 0.902 307 Q HN 0.610 nan 8.270 nan 0.000 0.421 308 L N 0.058 121.311 121.223 0.050 0.000 2.013 308 L HA -0.243 4.095 4.340 -0.003 0.000 0.212 308 L C 2.403 179.295 176.870 0.036 0.000 1.073 308 L CA 1.460 56.345 54.840 0.074 0.000 0.753 308 L CB -0.552 41.537 42.059 0.050 0.000 0.890 308 L HN 0.389 nan 8.230 nan 0.000 0.432 309 A N -0.451 122.358 122.820 -0.018 0.000 1.940 309 A HA -0.246 4.072 4.320 -0.003 0.000 0.219 309 A C 1.999 179.551 177.584 -0.053 0.000 1.176 309 A CA 1.843 53.846 52.037 -0.056 0.000 0.631 309 A CB -0.427 18.498 19.000 -0.125 0.000 0.814 309 A HN 0.588 nan 8.150 nan 0.000 0.446 310 E N -1.441 118.733 120.200 -0.044 0.000 2.046 310 E HA -0.192 4.156 4.350 -0.003 0.000 0.190 310 E C 2.022 178.665 176.600 0.072 0.000 0.982 310 E CA 1.037 57.427 56.400 -0.016 0.000 0.800 310 E CB -0.444 29.260 29.700 0.007 0.000 0.756 310 E HN 0.889 nan 8.360 nan 0.000 0.449 311 H N 0.564 119.627 119.070 -0.011 0.000 2.421 311 H HA -0.087 4.467 4.556 -0.003 0.000 0.298 311 H C 1.446 176.770 175.328 -0.006 0.000 1.087 311 H CA 0.928 56.976 56.048 -0.000 0.000 1.330 311 H CB 0.471 30.236 29.762 0.004 0.000 1.388 311 H HN 0.039 nan 8.280 nan 0.000 0.526 312 E N -0.034 120.090 120.200 -0.127 0.000 2.400 312 E HA 0.057 4.405 4.350 -0.003 0.000 0.195 312 E C 1.183 177.710 176.600 -0.122 0.000 1.012 312 E CA 0.691 56.972 56.400 -0.198 0.000 0.875 312 E CB 0.284 29.902 29.700 -0.136 0.000 0.859 312 E HN 0.683 nan 8.360 nan 0.000 0.498 313 G N 2.223 110.980 108.800 -0.072 0.000 2.298 313 G HA2 -0.238 3.721 3.960 -0.003 0.000 0.287 313 G HA3 -0.238 3.721 3.960 -0.003 0.000 0.287 313 G C -0.013 174.810 174.900 -0.129 0.000 1.075 313 G CA 0.769 45.829 45.100 -0.067 0.000 0.960 313 G HN 0.157 nan 8.290 nan 0.000 0.502 314 T N 0.122 114.621 114.554 -0.092 0.000 2.841 314 T HA 0.579 4.928 4.350 -0.003 0.000 0.283 314 T C 0.317 175.043 174.700 0.044 0.000 1.000 314 T CA -0.569 61.468 62.100 -0.106 0.000 0.977 314 T CB 1.348 70.187 68.868 -0.050 0.000 0.979 314 T HN 0.247 nan 8.240 nan 0.000 0.446 315 F N 3.279 123.224 119.950 -0.010 0.000 2.529 315 F HA 0.405 4.930 4.527 -0.003 0.000 0.365 315 F C 0.985 176.755 175.800 -0.050 0.000 1.102 315 F CA -0.827 57.152 58.000 -0.034 0.000 1.271 315 F CB 0.449 39.450 39.000 0.001 0.000 1.120 315 F HN 0.430 nan 8.300 nan 0.000 0.579 316 I N 0.682 121.279 120.570 0.045 0.000 3.145 316 I HA 1.001 5.170 4.170 -0.003 0.000 0.313 316 I C -1.149 174.877 176.117 -0.151 0.000 1.122 316 I CA -1.113 60.109 61.300 -0.131 0.000 0.987 316 I CB 2.367 39.994 38.000 -0.622 0.000 1.236 316 I HN 0.597 nan 8.210 nan 0.000 0.453 317 A N 1.727 124.538 122.820 -0.015 0.000 2.585 317 A HA 0.834 5.153 4.320 -0.003 0.000 0.299 317 A C -0.532 177.307 177.584 0.425 0.000 1.047 317 A CA 0.149 52.269 52.037 0.138 0.000 0.723 317 A CB 0.711 19.759 19.000 0.079 0.000 1.275 317 A HN 2.042 nan 8.150 nan 0.000 0.408 318 G N 0.231 109.262 108.800 0.385 0.000 2.351 318 G HA2 0.603 4.562 3.960 -0.003 0.000 0.279 318 G HA3 0.603 4.562 3.960 -0.003 0.000 0.279 318 G C -1.737 173.275 174.900 0.187 0.000 1.297 318 G CA 0.623 45.897 45.100 0.290 0.000 0.886 318 G HN 1.872 nan 8.290 nan 0.000 0.493 319 D N 0.700 121.136 120.400 0.060 0.000 3.862 319 D HA 0.218 4.856 4.640 -0.003 0.000 0.224 319 D C -0.713 175.611 176.300 0.040 0.000 1.152 319 D CA 1.575 55.578 54.000 0.006 0.000 0.894 319 D CB -0.960 39.858 40.800 0.030 0.000 0.624 319 D HN 0.992 nan 8.370 nan 0.000 0.287 320 D N 0.056 120.475 120.400 0.032 0.000 9.880 320 D HA -0.198 4.441 4.640 -0.003 0.000 0.292 320 D C -0.241 176.105 176.300 0.077 0.000 2.792 320 D CA 0.172 54.203 54.000 0.053 0.000 2.581 320 D CB -0.057 40.769 40.800 0.043 0.000 1.070 320 D HN 0.448 nan 8.370 nan 0.000 0.795 321 L N 3.401 124.672 121.223 0.081 0.000 2.536 321 L HA 0.122 4.461 4.340 -0.003 0.000 0.242 321 L C 0.886 177.813 176.870 0.095 0.000 1.280 321 L CA -0.368 54.532 54.840 0.100 0.000 1.221 321 L CB -0.166 41.944 42.059 0.086 0.000 1.449 321 L HN 0.294 nan 8.230 nan 0.000 0.405 322 K N 2.328 122.780 120.400 0.088 0.000 2.326 322 K HA -0.160 4.158 4.320 -0.003 0.000 0.245 322 K C 0.374 177.005 176.600 0.051 0.000 1.229 322 K CA 0.534 56.851 56.287 0.050 0.000 1.238 322 K CB 0.000 32.510 32.500 0.015 0.000 0.730 322 K HN 0.723 nan 8.250 nan 0.000 0.524 323 S N 2.981 118.704 115.700 0.039 0.000 2.568 323 S HA 0.082 4.550 4.470 -0.003 0.000 0.282 323 S C 1.573 176.188 174.600 0.025 0.000 1.338 323 S CA -0.331 57.893 58.200 0.039 0.000 1.045 323 S CB 1.613 64.832 63.200 0.032 0.000 0.873 323 S HN 0.633 nan 8.310 nan 0.000 0.516 324 G N 1.458 110.278 108.800 0.034 0.000 2.442 324 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.219 324 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.219 324 G C 1.239 176.145 174.900 0.010 0.000 1.141 324 G CA 0.903 46.017 45.100 0.024 0.000 0.763 324 G HN 0.733 nan 8.290 nan 0.000 0.554 325 Q N 0.147 119.954 119.800 0.012 0.000 2.096 325 Q HA -0.064 4.274 4.340 -0.003 0.000 0.204 325 Q C 2.812 178.821 176.000 0.016 0.000 0.982 325 Q CA 2.071 57.881 55.803 0.013 0.000 0.850 325 Q CB -0.796 27.946 28.738 0.007 0.000 0.901 325 Q HN 0.431 nan 8.270 nan 0.000 0.422 326 T N 0.726 115.283 114.554 0.006 0.000 2.821 326 T HA -0.098 4.250 4.350 -0.003 0.000 0.267 326 T C 1.465 176.156 174.700 -0.014 0.000 1.046 326 T CA 1.241 63.342 62.100 0.001 0.000 1.139 326 T CB -0.105 68.758 68.868 -0.008 0.000 0.871 326 T HN 0.261 nan 8.240 nan 0.000 0.454 327 K N 0.908 121.281 120.400 -0.045 0.000 2.063 327 K HA -0.003 4.315 4.320 -0.003 0.000 0.208 327 K C 2.272 178.841 176.600 -0.051 0.000 1.048 327 K CA 0.990 57.218 56.287 -0.099 0.000 0.928 327 K CB -0.428 31.981 32.500 -0.151 0.000 0.713 327 K HN 0.241 nan 8.250 nan 0.000 0.442 328 L N 1.641 122.857 121.223 -0.012 0.000 2.027 328 L HA -0.214 4.124 4.340 -0.003 0.000 0.206 328 L C 2.569 179.474 176.870 0.058 0.000 1.074 328 L CA 1.510 56.359 54.840 0.015 0.000 0.745 328 L CB -0.171 41.904 42.059 0.027 0.000 0.898 328 L HN 0.056 nan 8.230 nan 0.000 0.433 329 K N -0.797 119.661 120.400 0.097 0.000 2.032 329 K HA -0.241 4.077 4.320 -0.003 0.000 0.209 329 K C 2.313 179.011 176.600 0.163 0.000 1.048 329 K CA 1.817 58.226 56.287 0.203 0.000 0.927 329 K CB -0.302 32.294 32.500 0.160 0.000 0.712 329 K HN 0.337 nan 8.250 nan 0.000 0.441 330 S N -0.302 115.445 115.700 0.078 0.000 2.359 330 S HA -0.130 4.338 4.470 -0.003 0.000 0.224 330 S C 1.894 176.521 174.600 0.044 0.000 1.035 330 S CA 1.537 59.767 58.200 0.051 0.000 1.018 330 S CB -0.351 62.846 63.200 -0.004 0.000 0.876 330 S HN 0.220 nan 8.310 nan 0.000 0.448 331 V N 2.620 122.547 119.914 0.021 0.000 2.287 331 V HA -0.197 3.921 4.120 -0.003 0.000 0.248 331 V C 2.457 178.580 176.094 0.049 0.000 1.053 331 V CA 2.125 64.439 62.300 0.024 0.000 1.027 331 V CB -0.837 30.985 31.823 -0.002 0.000 0.646 331 V HN 0.512 nan 8.190 nan 0.000 0.447 332 L N 0.245 121.476 121.223 0.014 0.000 2.046 332 L HA -0.141 4.197 4.340 -0.003 0.000 0.208 332 L C 2.733 179.599 176.870 -0.006 0.000 1.077 332 L CA 1.710 56.526 54.840 -0.040 0.000 0.747 332 L CB -1.036 40.909 42.059 -0.190 0.000 0.896 332 L HN 0.365 nan 8.230 nan 0.000 0.432 333 A N -0.037 122.785 122.820 0.002 0.000 2.019 333 A HA -0.222 4.096 4.320 -0.003 0.000 0.219 333 A C 2.363 179.989 177.584 0.071 0.000 1.164 333 A CA 1.650 53.719 52.037 0.054 0.000 0.644 333 A CB -0.502 18.594 19.000 0.159 0.000 0.805 333 A HN 0.615 nan 8.150 nan 0.000 0.449 334 Q N -1.104 118.744 119.800 0.080 0.000 2.020 334 Q HA -0.181 4.158 4.340 -0.003 0.000 0.198 334 Q C 2.047 178.091 176.000 0.073 0.000 0.974 334 Q CA 1.725 57.571 55.803 0.071 0.000 0.829 334 Q CB -0.592 28.187 28.738 0.068 0.000 0.894 334 Q HN 0.606 nan 8.270 nan 0.000 0.433 335 F N 1.863 121.794 119.950 -0.031 0.000 2.120 335 F HA -0.224 4.302 4.527 -0.003 0.000 0.300 335 F C 1.901 177.679 175.800 -0.037 0.000 1.095 335 F CA 1.577 59.555 58.000 -0.036 0.000 1.249 335 F CB -0.245 38.724 39.000 -0.051 0.000 0.995 335 F HN 0.061 nan 8.300 nan 0.000 0.480 336 L N -0.329 120.815 121.223 -0.132 0.000 2.017 336 L HA -0.207 4.131 4.340 -0.003 0.000 0.208 336 L C 2.422 179.180 176.870 -0.186 0.000 1.073 336 L CA 1.218 55.922 54.840 -0.227 0.000 0.745 336 L CB -0.933 41.108 42.059 -0.030 0.000 0.894 336 L HN 0.065 nan 8.230 nan 0.000 0.432 337 V N -0.492 119.383 119.914 -0.065 0.000 2.515 337 V HA -0.239 3.879 4.120 -0.003 0.000 0.250 337 V C 1.780 177.831 176.094 -0.073 0.000 1.058 337 V CA 1.597 63.887 62.300 -0.017 0.000 1.064 337 V CB -0.527 31.343 31.823 0.078 0.000 0.675 337 V HN 0.414 nan 8.190 nan 0.000 0.461 338 D N 0.403 120.738 120.400 -0.109 0.000 2.348 338 D HA 0.029 4.667 4.640 -0.003 0.000 0.216 338 D C 1.844 178.038 176.300 -0.177 0.000 0.970 338 D CA 1.176 55.109 54.000 -0.112 0.000 0.889 338 D CB 0.133 40.884 40.800 -0.082 0.000 0.912 338 D HN 0.486 nan 8.370 nan 0.000 0.524 339 A N -0.450 122.203 122.820 -0.278 0.000 2.308 339 A HA 0.464 4.782 4.320 -0.003 0.000 0.217 339 A C 1.709 179.175 177.584 -0.196 0.000 1.216 339 A CA 0.748 52.604 52.037 -0.302 0.000 0.864 339 A CB 0.117 18.798 19.000 -0.533 0.000 0.902 339 A HN 0.175 nan 8.150 nan 0.000 0.499 340 G N -0.687 108.020 108.800 -0.156 0.000 2.136 340 G HA2 -0.209 3.750 3.960 -0.003 0.000 0.242 340 G HA3 -0.209 3.750 3.960 -0.003 0.000 0.242 340 G C 0.015 174.835 174.900 -0.134 0.000 0.989 340 G CA 0.303 45.328 45.100 -0.125 0.000 0.682 340 G HN 0.449 nan 8.290 nan 0.000 0.522 341 I N 0.412 120.897 120.570 -0.142 0.000 2.353 341 I HA 0.348 4.517 4.170 -0.003 0.000 0.293 341 I C 0.586 176.648 176.117 -0.091 0.000 0.992 341 I CA -0.640 60.587 61.300 -0.122 0.000 1.268 341 I CB 1.700 39.629 38.000 -0.119 0.000 1.387 341 I HN 0.025 nan 8.210 nan 0.000 0.478 342 K N 8.387 128.721 120.400 -0.110 0.000 2.300 342 K HA 0.398 4.717 4.320 -0.003 0.000 0.264 342 K C -2.537 174.088 176.600 0.041 0.000 1.083 342 K CA -1.673 54.552 56.287 -0.103 0.000 0.958 342 K CB 0.772 33.106 32.500 -0.278 0.000 1.318 342 K HN 0.171 nan 8.250 nan 0.000 0.448 343 P HA -0.083 nan 4.420 nan 0.000 0.268 343 P C 0.070 177.513 177.300 0.239 0.000 1.204 343 P CA -0.193 63.033 63.100 0.210 0.000 0.768 343 P CB 0.986 32.841 31.700 0.259 0.000 0.842 344 V N 0.053 120.088 119.914 0.202 0.000 3.346 344 V HA 0.463 4.581 4.120 -0.003 0.000 0.309 344 V C 0.096 176.293 176.094 0.172 0.000 1.457 344 V CA -0.063 62.353 62.300 0.192 0.000 1.069 344 V CB -0.005 31.929 31.823 0.185 0.000 0.944 344 V HN 0.519 nan 8.190 nan 0.000 0.449 345 S N 0.242 116.052 115.700 0.185 0.000 2.579 345 S HA 0.715 5.183 4.470 -0.003 0.000 0.290 345 S C -1.569 173.105 174.600 0.124 0.000 1.123 345 S CA -0.452 57.831 58.200 0.138 0.000 0.894 345 S CB 1.405 64.712 63.200 0.179 0.000 1.095 345 S HN 0.396 nan 8.310 nan 0.000 0.450 346 I N 3.406 123.994 120.570 0.030 0.000 2.531 346 I HA 0.524 4.692 4.170 -0.003 0.000 0.283 346 I C -0.128 175.910 176.117 -0.132 0.000 1.083 346 I CA -0.750 60.487 61.300 -0.105 0.000 1.071 346 I CB 1.684 39.620 38.000 -0.106 0.000 1.210 346 I HN 0.729 nan 8.210 nan 0.000 0.450 347 A N 4.615 127.338 122.820 -0.161 0.000 2.280 347 A HA 0.719 5.037 4.320 -0.003 0.000 0.320 347 A C -0.108 177.273 177.584 -0.338 0.000 1.366 347 A CA -0.284 51.623 52.037 -0.216 0.000 0.938 347 A CB 0.512 19.531 19.000 0.031 0.000 1.157 347 A HN 0.592 nan 8.150 nan 0.000 0.536 348 S N 1.321 116.744 115.700 -0.460 0.000 2.541 348 S HA 0.746 5.215 4.470 -0.003 0.000 0.283 348 S C -1.089 173.175 174.600 -0.559 0.000 1.196 348 S CA -0.037 57.962 58.200 -0.335 0.000 1.062 348 S CB 0.462 63.547 63.200 -0.191 0.000 1.009 348 S HN 0.551 nan 8.310 nan 0.000 0.502 349 Y N 1.264 121.584 120.300 0.034 0.000 2.581 349 Y HA 0.539 5.088 4.550 -0.003 0.000 0.337 349 Y C -0.194 175.749 175.900 0.070 0.000 1.108 349 Y CA -1.007 57.131 58.100 0.064 0.000 1.033 349 Y CB 1.864 40.365 38.460 0.069 0.000 1.318 349 Y HN 0.818 nan 8.280 nan 0.000 0.459 350 N N 0.429 119.295 118.700 0.278 0.000 3.997 350 N HA 0.143 4.881 4.740 -0.003 0.000 0.209 350 N C -2.273 173.361 175.510 0.206 0.000 1.108 350 N CA -0.750 52.401 53.050 0.169 0.000 1.020 350 N CB 1.473 40.000 38.487 0.067 0.000 1.628 350 N HN 0.788 nan 8.380 nan 0.000 0.588 351 H N 0.463 119.571 119.070 0.063 0.000 2.717 351 H HA 0.789 5.344 4.556 -0.003 0.000 0.366 351 H C -0.712 174.634 175.328 0.029 0.000 1.132 351 H CA -0.828 55.249 56.048 0.048 0.000 1.180 351 H CB 2.379 32.153 29.762 0.019 0.000 1.678 351 H HN 0.758 nan 8.280 nan 0.000 0.537 352 L N -0.989 120.282 121.223 0.080 0.000 2.415 352 L HA 0.802 5.140 4.340 -0.003 0.000 0.256 352 L C -0.231 176.653 176.870 0.023 0.000 1.010 352 L CA -1.026 53.832 54.840 0.030 0.000 0.826 352 L CB 2.442 44.541 42.059 0.067 0.000 1.405 352 L HN 0.753 nan 8.230 nan 0.000 0.410 353 G N 0.406 109.193 108.800 -0.021 0.000 3.899 353 G HA2 0.197 4.155 3.960 -0.003 0.000 0.293 353 G HA3 0.197 4.155 3.960 -0.003 0.000 0.293 353 G C -0.132 174.875 174.900 0.178 0.000 1.054 353 G CA -0.205 44.825 45.100 -0.116 0.000 0.846 353 G HN 0.774 nan 8.290 nan 0.000 0.525 354 N N -0.821 118.027 118.700 0.247 0.000 2.538 354 N HA 0.167 4.906 4.740 -0.003 0.000 0.292 354 N C 0.814 176.480 175.510 0.261 0.000 1.262 354 N CA -0.950 52.221 53.050 0.201 0.000 0.976 354 N CB 0.376 38.930 38.487 0.112 0.000 1.161 354 N HN -0.122 nan 8.380 nan 0.000 0.598 355 N N -1.369 117.420 118.700 0.149 0.000 2.512 355 N HA -0.124 4.614 4.740 -0.003 0.000 0.183 355 N C 0.641 176.228 175.510 0.128 0.000 1.073 355 N CA 0.527 53.662 53.050 0.143 0.000 0.911 355 N CB -0.137 38.401 38.487 0.085 0.000 0.964 355 N HN 0.608 nan 8.380 nan 0.000 0.447 356 D N -0.741 119.732 120.400 0.122 0.000 2.084 356 D HA -0.043 4.595 4.640 -0.003 0.000 0.196 356 D C 1.934 178.315 176.300 0.135 0.000 0.985 356 D CA 1.548 55.612 54.000 0.108 0.000 0.826 356 D CB -0.727 40.131 40.800 0.096 0.000 0.978 356 D HN 0.303 nan 8.370 nan 0.000 0.456 357 G N -1.122 107.802 108.800 0.207 0.000 2.408 357 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.217 357 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.217 357 G C 1.627 176.626 174.900 0.166 0.000 1.150 357 G CA 0.801 46.065 45.100 0.274 0.000 0.776 357 G HN 0.350 nan 8.290 nan 0.000 0.542 358 Y N 1.901 122.055 120.300 -0.243 0.000 2.274 358 Y HA -0.132 4.416 4.550 -0.003 0.000 0.290 358 Y C 2.435 178.149 175.900 -0.310 0.000 1.145 358 Y CA 1.542 59.164 58.100 -0.796 0.000 1.203 358 Y CB -0.343 37.606 38.460 -0.852 0.000 0.984 358 Y HN 0.341 nan 8.280 nan 0.000 0.533 359 N N -0.514 118.099 118.700 -0.144 0.000 2.148 359 N HA -0.118 4.621 4.740 -0.003 0.000 0.186 359 N C 1.602 177.079 175.510 -0.054 0.000 1.031 359 N CA 1.112 54.087 53.050 -0.125 0.000 0.848 359 N CB -0.454 38.032 38.487 -0.003 0.000 1.005 359 N HN 0.249 nan 8.380 nan 0.000 0.427 360 L N 0.994 122.239 121.223 0.036 0.000 2.447 360 L HA -0.042 4.297 4.340 -0.003 0.000 0.225 360 L C 1.859 178.790 176.870 0.101 0.000 1.148 360 L CA 0.968 55.880 54.840 0.120 0.000 0.808 360 L CB -1.478 40.694 42.059 0.189 0.000 0.928 360 L HN 0.258 nan 8.230 nan 0.000 0.448 361 S N 0.425 116.117 115.700 -0.014 0.000 2.365 361 S HA -0.126 4.342 4.470 -0.003 0.000 0.221 361 S C 1.282 175.855 174.600 -0.045 0.000 1.037 361 S CA 0.948 59.115 58.200 -0.055 0.000 1.060 361 S CB -0.336 62.775 63.200 -0.148 0.000 0.974 361 S HN 0.540 nan 8.310 nan 0.000 0.427 362 A N 3.331 126.115 122.820 -0.060 0.000 2.563 362 A HA 0.121 4.440 4.320 -0.003 0.000 0.256 362 A C -0.712 176.906 177.584 0.056 0.000 1.056 362 A CA -0.800 51.224 52.037 -0.023 0.000 0.775 362 A CB -0.137 18.845 19.000 -0.031 0.000 0.973 362 A HN 0.313 nan 8.150 nan 0.000 0.516 363 P HA -0.205 nan 4.420 nan 0.000 0.218 363 P C 1.014 178.405 177.300 0.150 0.000 1.146 363 P CA 1.236 64.421 63.100 0.142 0.000 0.813 363 P CB 0.188 31.931 31.700 0.071 0.000 0.778 364 K N -0.400 120.048 120.400 0.081 0.000 2.217 364 K HA -0.074 4.245 4.320 -0.003 0.000 0.202 364 K C 2.107 178.756 176.600 0.081 0.000 1.051 364 K CA 1.043 57.365 56.287 0.058 0.000 0.952 364 K CB -0.057 32.465 32.500 0.036 0.000 0.736 364 K HN 0.300 nan 8.250 nan 0.000 0.453 365 Q N -0.646 119.218 119.800 0.107 0.000 2.250 365 Q HA -0.030 4.308 4.340 -0.003 0.000 0.200 365 Q C 1.949 178.024 176.000 0.125 0.000 0.941 365 Q CA 0.559 56.433 55.803 0.119 0.000 0.872 365 Q CB -0.618 28.186 28.738 0.109 0.000 0.965 365 Q HN 0.231 nan 8.270 nan 0.000 0.480 366 F N 2.771 122.729 119.950 0.013 0.000 2.171 366 F HA -0.128 4.398 4.527 -0.003 0.000 0.300 366 F C 2.411 178.204 175.800 -0.012 0.000 1.090 366 F CA 1.244 59.248 58.000 0.006 0.000 1.293 366 F CB 0.006 39.006 39.000 -0.001 0.000 1.013 366 F HN -0.044 nan 8.300 nan 0.000 0.486 367 R N 0.570 120.975 120.500 -0.159 0.000 2.083 367 R HA -0.148 4.190 4.340 -0.003 0.000 0.237 367 R C 2.354 178.454 176.300 -0.334 0.000 1.137 367 R CA 2.042 57.965 56.100 -0.295 0.000 0.951 367 R CB -1.032 29.162 30.300 -0.175 0.000 0.851 367 R HN 0.292 nan 8.270 nan 0.000 0.434 368 S N 0.152 115.755 115.700 -0.162 0.000 2.359 368 S HA -0.178 4.290 4.470 -0.003 0.000 0.224 368 S C 1.738 176.320 174.600 -0.030 0.000 1.035 368 S CA 1.795 60.021 58.200 0.044 0.000 1.018 368 S CB -0.321 63.030 63.200 0.253 0.000 0.876 368 S HN 0.259 nan 8.310 nan 0.000 0.448 369 K N 1.477 121.796 120.400 -0.134 0.000 2.228 369 K HA 0.055 4.373 4.320 -0.003 0.000 0.202 369 K C 1.959 178.380 176.600 -0.298 0.000 1.051 369 K CA 1.027 57.220 56.287 -0.156 0.000 0.960 369 K CB -0.153 32.285 32.500 -0.104 0.000 0.743 369 K HN 0.424 nan 8.250 nan 0.000 0.458 370 E N -0.125 119.746 120.200 -0.549 0.000 2.106 370 E HA -0.069 4.279 4.350 -0.003 0.000 0.192 370 E C 0.129 176.543 176.600 -0.310 0.000 0.984 370 E CA 0.406 56.466 56.400 -0.567 0.000 0.806 370 E CB 0.069 29.308 29.700 -0.767 0.000 0.750 370 E HN 0.260 nan 8.360 nan 0.000 0.458 371 I N 0.663 121.082 120.570 -0.251 0.000 3.138 371 I HA -0.124 4.045 4.170 -0.003 0.000 0.288 371 I C 0.917 176.980 176.117 -0.090 0.000 1.148 371 I CA 0.574 61.782 61.300 -0.155 0.000 1.315 371 I CB 0.799 38.727 38.000 -0.120 0.000 1.426 371 I HN 0.225 nan 8.210 nan 0.000 0.615 372 S N 1.047 116.717 115.700 -0.049 0.000 3.635 372 S HA -0.174 4.294 4.470 -0.003 0.000 0.328 372 S C 0.362 174.934 174.600 -0.046 0.000 1.135 372 S CA 1.337 59.523 58.200 -0.023 0.000 0.942 372 S CB -1.120 62.084 63.200 0.007 0.000 0.930 372 S HN 0.874 nan 8.310 nan 0.000 0.512 373 K N -0.572 119.781 120.400 -0.078 0.000 2.711 373 K HA 0.308 4.627 4.320 -0.003 0.000 0.197 373 K C 1.603 178.149 176.600 -0.090 0.000 1.535 373 K CA 0.707 56.945 56.287 -0.082 0.000 1.170 373 K CB -0.216 32.214 32.500 -0.117 0.000 1.596 373 K HN 0.323 nan 8.250 nan 0.000 0.584 374 S N 1.651 117.268 115.700 -0.138 0.000 2.486 374 S HA -0.055 4.413 4.470 -0.003 0.000 0.220 374 S C 1.864 176.427 174.600 -0.061 0.000 1.011 374 S CA 0.932 59.030 58.200 -0.170 0.000 0.921 374 S CB 0.114 63.117 63.200 -0.329 0.000 0.785 374 S HN 0.373 nan 8.310 nan 0.000 0.517 375 S N 2.465 118.134 115.700 -0.053 0.000 2.359 375 S HA -0.149 4.319 4.470 -0.003 0.000 0.223 375 S C 1.906 176.501 174.600 -0.007 0.000 1.039 375 S CA 1.536 59.719 58.200 -0.027 0.000 1.042 375 S CB -1.068 62.121 63.200 -0.018 0.000 0.915 375 S HN 0.287 nan 8.310 nan 0.000 0.439 376 V N 2.887 122.801 119.914 0.000 0.000 2.231 376 V HA -0.206 3.913 4.120 -0.003 0.000 0.248 376 V C 2.542 178.648 176.094 0.020 0.000 1.054 376 V CA 2.171 64.479 62.300 0.013 0.000 1.015 376 V CB -1.007 30.827 31.823 0.018 0.000 0.638 376 V HN 0.519 nan 8.190 nan 0.000 0.444 377 I N 0.592 121.187 120.570 0.042 0.000 2.236 377 I HA -0.315 3.853 4.170 -0.003 0.000 0.249 377 I C 2.254 178.354 176.117 -0.028 0.000 1.102 377 I CA 1.888 63.213 61.300 0.042 0.000 1.365 377 I CB -0.619 37.478 38.000 0.163 0.000 1.051 377 I HN 0.445 nan 8.210 nan 0.000 0.420 378 D N 0.549 120.945 120.400 -0.007 0.000 2.149 378 D HA -0.143 4.495 4.640 -0.003 0.000 0.201 378 D C 1.663 177.939 176.300 -0.040 0.000 0.972 378 D CA 1.101 55.078 54.000 -0.038 0.000 0.835 378 D CB -0.376 40.413 40.800 -0.019 0.000 0.966 378 D HN 0.353 nan 8.370 nan 0.000 0.476 379 D N 0.825 121.217 120.400 -0.013 0.000 2.117 379 D HA -0.043 4.595 4.640 -0.003 0.000 0.198 379 D C 2.281 178.584 176.300 0.006 0.000 0.982 379 D CA 0.294 54.301 54.000 0.012 0.000 0.828 379 D CB -0.200 40.617 40.800 0.028 0.000 0.967 379 D HN 0.232 nan 8.370 nan 0.000 0.464 380 I N 0.522 121.085 120.570 -0.011 0.000 2.252 380 I HA -0.202 3.966 4.170 -0.003 0.000 0.245 380 I C 2.193 178.281 176.117 -0.048 0.000 1.102 380 I CA 0.702 62.000 61.300 -0.004 0.000 1.385 380 I CB -0.019 37.985 38.000 0.007 0.000 1.064 380 I HN -0.031 nan 8.210 nan 0.000 0.414 381 I N 0.574 121.015 120.570 -0.214 0.000 2.286 381 I HA -0.264 3.905 4.170 -0.003 0.000 0.248 381 I C 2.732 178.804 176.117 -0.075 0.000 1.115 381 I CA 1.197 62.221 61.300 -0.460 0.000 1.392 381 I CB -0.477 37.175 38.000 -0.579 0.000 1.065 381 I HN 0.171 nan 8.210 nan 0.000 0.418 382 A N 0.839 123.642 122.820 -0.028 0.000 1.930 382 A HA -0.203 4.115 4.320 -0.003 0.000 0.217 382 A C 2.498 180.124 177.584 0.071 0.000 1.175 382 A CA 2.019 54.079 52.037 0.038 0.000 0.627 382 A CB -0.745 18.281 19.000 0.042 0.000 0.815 382 A HN 0.521 nan 8.150 nan 0.000 0.443 383 S N -0.542 115.197 115.700 0.066 0.000 2.423 383 S HA -0.044 4.424 4.470 -0.003 0.000 0.231 383 S C 0.780 175.429 174.600 0.081 0.000 1.014 383 S CA 0.793 59.032 58.200 0.065 0.000 0.965 383 S CB -0.281 62.950 63.200 0.051 0.000 0.785 383 S HN 0.453 nan 8.310 nan 0.000 0.495 384 N N 1.924 120.706 118.700 0.137 0.000 2.564 384 N HA 0.191 4.929 4.740 -0.003 0.000 0.248 384 N C -0.841 174.770 175.510 0.169 0.000 0.986 384 N CA -0.092 53.042 53.050 0.140 0.000 0.921 384 N CB 1.633 40.211 38.487 0.152 0.000 1.136 384 N HN 0.360 nan 8.380 nan 0.000 0.509 385 D N 3.023 123.488 120.400 0.108 0.000 2.349 385 D HA 0.009 4.648 4.640 -0.003 0.000 0.215 385 D C 1.601 177.930 176.300 0.048 0.000 1.016 385 D CA 0.211 54.270 54.000 0.099 0.000 0.870 385 D CB 0.333 41.192 40.800 0.099 0.000 0.917 385 D HN 0.500 nan 8.370 nan 0.000 0.524 386 I N -0.346 120.232 120.570 0.013 0.000 2.333 386 I HA -0.147 4.022 4.170 -0.003 0.000 0.246 386 I C 1.667 177.725 176.117 -0.098 0.000 1.106 386 I CA 0.493 61.775 61.300 -0.030 0.000 1.411 386 I CB 0.027 38.005 38.000 -0.037 0.000 1.082 386 I HN -0.017 nan 8.210 nan 0.000 0.420 387 L N -0.317 120.798 121.223 -0.180 0.000 2.102 387 L HA 0.006 4.344 4.340 -0.003 0.000 0.202 387 L C 0.315 176.875 176.870 -0.516 0.000 1.076 387 L CA 1.246 55.833 54.840 -0.423 0.000 0.761 387 L CB -0.861 40.800 42.059 -0.663 0.000 0.921 387 L HN 0.102 nan 8.230 nan 0.000 0.444 388 Y N 0.829 121.130 120.300 0.003 0.000 2.385 388 Y HA 0.459 5.007 4.550 -0.003 0.000 0.341 388 Y C 0.104 176.011 175.900 0.012 0.000 0.965 388 Y CA -1.019 57.085 58.100 0.007 0.000 1.180 388 Y CB 0.309 38.774 38.460 0.009 0.000 1.139 388 Y HN 0.249 nan 8.280 nan 0.000 0.502 389 N N -0.931 117.839 118.700 0.118 0.000 2.927 389 N HA 0.211 4.949 4.740 -0.003 0.000 0.248 389 N C -0.545 175.002 175.510 0.062 0.000 1.443 389 N CA -0.880 52.217 53.050 0.079 0.000 0.870 389 N CB 0.763 39.277 38.487 0.045 0.000 1.444 389 N HN 0.184 nan 8.380 nan 0.000 0.519 390 D N -0.288 120.140 120.400 0.047 0.000 2.218 390 D HA -0.160 4.478 4.640 -0.003 0.000 0.204 390 D C 1.075 177.393 176.300 0.029 0.000 0.976 390 D CA 1.192 55.215 54.000 0.038 0.000 0.853 390 D CB 0.229 41.046 40.800 0.030 0.000 0.939 390 D HN 0.616 nan 8.370 nan 0.000 0.481 391 K N 0.581 120.994 120.400 0.022 0.000 2.021 391 K HA -0.003 4.316 4.320 -0.003 0.000 0.205 391 K C 2.178 178.784 176.600 0.009 0.000 1.047 391 K CA 0.466 56.760 56.287 0.012 0.000 0.943 391 K CB 0.078 32.581 32.500 0.006 0.000 0.725 391 K HN 0.064 nan 8.250 nan 0.000 0.439 392 L N -0.378 120.846 121.223 0.002 0.000 2.249 392 L HA 0.188 4.526 4.340 -0.003 0.000 0.207 392 L C 0.551 177.427 176.870 0.011 0.000 1.090 392 L CA 0.353 55.186 54.840 -0.011 0.000 0.802 392 L CB 0.251 42.280 42.059 -0.050 0.000 0.947 392 L HN 0.499 nan 8.230 nan 0.000 0.453 393 G N 0.808 109.631 108.800 0.037 0.000 2.931 393 G HA2 -0.098 3.860 3.960 -0.003 0.000 0.675 393 G HA3 -0.098 3.860 3.960 -0.003 0.000 0.675 393 G C -0.298 174.691 174.900 0.149 0.000 1.339 393 G CA -0.680 44.464 45.100 0.074 0.000 0.866 393 G HN 0.229 nan 8.290 nan 0.000 0.616 394 K N 0.819 121.307 120.400 0.148 0.000 2.577 394 K HA 0.229 4.547 4.320 -0.003 0.000 0.210 394 K C 0.652 177.322 176.600 0.116 0.000 1.048 394 K CA -0.396 56.006 56.287 0.191 0.000 1.188 394 K CB 0.925 33.487 32.500 0.104 0.000 0.910 394 K HN 0.431 nan 8.250 nan 0.000 0.483 395 K N 1.695 122.178 120.400 0.138 0.000 2.201 395 K HA 0.244 4.562 4.320 -0.003 0.000 0.278 395 K C -1.127 175.507 176.600 0.058 0.000 1.027 395 K CA -0.465 55.857 56.287 0.060 0.000 0.909 395 K CB 1.100 33.637 32.500 0.060 0.000 1.062 395 K HN -0.081 nan 8.250 nan 0.000 0.465 396 V N 4.152 124.007 119.914 -0.098 0.000 2.555 396 V HA 0.063 4.181 4.120 -0.003 0.000 0.283 396 V C -1.226 174.651 176.094 -0.362 0.000 1.020 396 V CA -1.018 61.192 62.300 -0.150 0.000 0.883 396 V CB 1.393 33.077 31.823 -0.231 0.000 1.030 396 V HN 0.890 nan 8.190 nan 0.000 0.448 397 D N 3.839 124.135 120.400 -0.173 0.000 2.414 397 D HA 0.412 5.050 4.640 -0.003 0.000 0.242 397 D C 0.043 176.277 176.300 -0.111 0.000 1.129 397 D CA 0.831 54.744 54.000 -0.145 0.000 0.885 397 D CB 0.295 41.095 40.800 -0.001 0.000 1.198 397 D HN 0.844 nan 8.370 nan 0.000 0.437 398 H N -1.245 117.816 119.070 -0.014 0.000 3.086 398 H HA 0.592 5.146 4.556 -0.003 0.000 0.353 398 H C -1.192 174.099 175.328 -0.062 0.000 1.134 398 H CA -1.353 54.666 56.048 -0.049 0.000 1.248 398 H CB 0.458 30.192 29.762 -0.048 0.000 1.878 398 H HN 0.519 nan 8.280 nan 0.000 0.527 399 C N 2.050 121.355 119.300 0.009 0.000 2.880 399 C HA 0.744 5.203 4.460 -0.003 0.000 0.320 399 C C -0.953 173.938 174.990 -0.164 0.000 1.176 399 C CA -0.825 58.150 59.018 -0.072 0.000 1.390 399 C CB 0.557 28.252 27.740 -0.075 0.000 1.846 399 C HN 0.844 nan 8.230 nan 0.000 0.478 400 I N 3.720 124.242 120.570 -0.081 0.000 2.382 400 I HA 0.702 4.871 4.170 -0.003 0.000 0.286 400 I C -0.742 175.437 176.117 0.103 0.000 1.002 400 I CA -0.681 60.593 61.300 -0.043 0.000 1.135 400 I CB 1.557 39.545 38.000 -0.020 0.000 1.288 400 I HN 0.716 nan 8.210 nan 0.000 0.448 401 V N 8.703 128.622 119.914 0.008 0.000 2.409 401 V HA 0.495 4.614 4.120 -0.003 0.000 0.291 401 V C -0.131 176.066 176.094 0.172 0.000 1.020 401 V CA -0.440 61.928 62.300 0.113 0.000 0.848 401 V CB 1.489 33.442 31.823 0.216 0.000 0.990 401 V HN 0.492 nan 8.190 nan 0.000 0.430 402 I N 5.746 126.409 120.570 0.155 0.000 2.437 402 I HA 0.433 4.601 4.170 -0.003 0.000 0.279 402 I C -0.210 175.974 176.117 0.111 0.000 1.028 402 I CA -0.596 60.810 61.300 0.178 0.000 1.142 402 I CB 1.210 39.382 38.000 0.287 0.000 1.266 402 I HN 0.380 nan 8.210 nan 0.000 0.461 403 K N 4.484 124.976 120.400 0.154 0.000 2.110 403 K HA 0.344 4.662 4.320 -0.003 0.000 0.263 403 K C -0.923 175.808 176.600 0.219 0.000 0.975 403 K CA -0.818 55.556 56.287 0.145 0.000 0.895 403 K CB 2.085 34.649 32.500 0.107 0.000 1.060 403 K HN 0.357 nan 8.250 nan 0.000 0.448 404 Y N 3.077 123.434 120.300 0.095 0.000 2.367 404 Y HA 0.254 4.802 4.550 -0.003 0.000 0.342 404 Y C -0.673 175.291 175.900 0.106 0.000 0.979 404 Y CA -0.475 57.697 58.100 0.121 0.000 1.161 404 Y CB 0.715 39.266 38.460 0.152 0.000 1.155 404 Y HN 0.331 nan 8.280 nan 0.000 0.503 405 M N 7.625 126.977 119.600 -0.415 0.000 1.999 405 M HA 0.184 4.662 4.480 -0.003 0.000 0.299 405 M C 0.856 176.847 176.300 -0.516 0.000 0.900 405 M CA -0.423 54.663 55.300 -0.356 0.000 0.904 405 M CB 1.719 34.289 32.600 -0.049 0.000 1.477 405 M HN 0.806 nan 8.290 nan 0.000 0.403 406 K N 2.736 122.698 120.400 -0.729 0.000 2.074 406 K HA -0.132 4.186 4.320 -0.003 0.000 0.209 406 K C -0.962 175.518 176.600 -0.200 0.000 1.048 406 K CA 1.893 57.900 56.287 -0.467 0.000 0.926 406 K CB -0.299 32.040 32.500 -0.268 0.000 0.713 406 K HN 0.326 nan 8.250 nan 0.000 0.444 407 P HA -0.148 nan 4.420 nan 0.000 0.223 407 P C 1.033 178.306 177.300 -0.046 0.000 1.144 407 P CA 1.184 64.239 63.100 -0.074 0.000 0.783 407 P CB 0.050 31.715 31.700 -0.058 0.000 0.771 408 V N -5.568 114.319 119.914 -0.045 0.000 3.174 408 V HA 0.372 4.490 4.120 -0.003 0.000 0.254 408 V C 1.344 177.423 176.094 -0.025 0.000 1.120 408 V CA 0.731 63.021 62.300 -0.017 0.000 1.114 408 V CB -1.080 30.747 31.823 0.008 0.000 0.756 408 V HN 0.307 nan 8.190 nan 0.000 0.467 409 G N 1.082 109.860 108.800 -0.037 0.000 2.509 409 G HA2 -0.437 3.521 3.960 -0.003 0.000 0.259 409 G HA3 -0.437 3.521 3.960 -0.003 0.000 0.259 409 G C 0.388 175.290 174.900 0.002 0.000 1.169 409 G CA 0.748 45.839 45.100 -0.015 0.000 0.953 409 G HN 0.562 nan 8.290 nan 0.000 0.563 410 D N 0.747 121.151 120.400 0.007 0.000 2.312 410 D HA 0.171 4.809 4.640 -0.003 0.000 0.211 410 D C 1.541 177.842 176.300 0.001 0.000 0.964 410 D CA 1.251 55.259 54.000 0.013 0.000 0.877 410 D CB -0.201 40.605 40.800 0.010 0.000 0.924 410 D HN 0.421 nan 8.370 nan 0.000 0.515 411 S N 1.084 116.777 115.700 -0.011 0.000 2.465 411 S HA 0.012 4.480 4.470 -0.003 0.000 0.307 411 S C 0.071 174.633 174.600 -0.063 0.000 1.187 411 S CA -0.242 57.942 58.200 -0.026 0.000 1.141 411 S CB 0.447 63.636 63.200 -0.019 0.000 1.108 411 S HN 0.192 nan 8.310 nan 0.000 0.525 412 K N 3.193 123.550 120.400 -0.071 0.000 2.143 412 K HA 0.408 4.726 4.320 -0.003 0.000 0.272 412 K C -1.037 175.443 176.600 -0.199 0.000 1.001 412 K CA -0.495 55.717 56.287 -0.125 0.000 0.915 412 K CB 0.759 33.221 32.500 -0.064 0.000 1.047 412 K HN 0.300 nan 8.250 nan 0.000 0.458 413 V N 3.298 122.991 119.914 -0.369 0.000 2.357 413 V HA 0.496 4.614 4.120 -0.003 0.000 0.284 413 V C -0.511 175.402 176.094 -0.302 0.000 1.018 413 V CA -0.689 61.374 62.300 -0.394 0.000 0.841 413 V CB 1.037 32.552 31.823 -0.514 0.000 0.991 413 V HN 0.912 nan 8.190 nan 0.000 0.437 414 A N 6.005 128.679 122.820 -0.243 0.000 2.342 414 A HA 0.969 5.287 4.320 -0.003 0.000 0.323 414 A C -0.810 176.715 177.584 -0.098 0.000 1.125 414 A CA -0.641 51.331 52.037 -0.108 0.000 0.785 414 A CB 1.544 20.506 19.000 -0.063 0.000 1.221 414 A HN 0.824 nan 8.150 nan 0.000 0.463 415 M N 2.517 122.156 119.600 0.065 0.000 2.263 415 M HA 0.504 4.982 4.480 -0.003 0.000 0.295 415 M C -2.128 174.270 176.300 0.165 0.000 1.028 415 M CA -0.191 55.203 55.300 0.157 0.000 0.921 415 M CB 1.943 34.702 32.600 0.265 0.000 1.601 415 M HN 0.593 nan 8.290 nan 0.000 0.440 416 D N 3.429 123.896 120.400 0.112 0.000 2.629 416 D HA 0.325 4.963 4.640 -0.003 0.000 0.250 416 D C -1.502 174.781 176.300 -0.028 0.000 1.126 416 D CA -0.233 53.758 54.000 -0.015 0.000 0.852 416 D CB 2.158 42.901 40.800 -0.095 0.000 1.335 416 D HN 0.698 nan 8.370 nan 0.000 0.518 417 E N 1.813 121.956 120.200 -0.095 0.000 2.176 417 E HA 0.351 4.699 4.350 -0.003 0.000 0.267 417 E C -1.437 175.109 176.600 -0.091 0.000 0.893 417 E CA -0.619 55.788 56.400 0.011 0.000 0.761 417 E CB 1.004 30.775 29.700 0.118 0.000 1.133 417 E HN 0.249 nan 8.360 nan 0.000 0.409 418 Y N 2.815 123.211 120.300 0.159 0.000 2.377 418 Y HA 0.352 4.900 4.550 -0.003 0.000 0.339 418 Y C -0.962 175.086 175.900 0.247 0.000 1.011 418 Y CA -0.859 57.346 58.100 0.175 0.000 1.093 418 Y CB 1.232 39.779 38.460 0.144 0.000 1.201 418 Y HN 0.485 nan 8.280 nan 0.000 0.455 419 Y N 2.171 122.612 120.300 0.236 0.000 2.363 419 Y HA 0.594 5.142 4.550 -0.003 0.000 0.325 419 Y C -0.654 175.366 175.900 0.200 0.000 0.984 419 Y CA -0.396 57.814 58.100 0.184 0.000 1.248 419 Y CB 0.873 39.404 38.460 0.119 0.000 1.116 419 Y HN 0.668 nan 8.280 nan 0.000 0.470 420 S N 4.082 119.748 115.700 -0.057 0.000 2.648 420 S HA 0.442 4.911 4.470 -0.003 0.000 0.305 420 S C -1.075 173.412 174.600 -0.188 0.000 1.094 420 S CA -1.063 57.102 58.200 -0.058 0.000 0.983 420 S CB 1.603 64.805 63.200 0.004 0.000 1.101 420 S HN 0.636 nan 8.310 nan 0.000 0.514 421 E N 1.030 121.129 120.200 -0.167 0.000 2.231 421 E HA 0.496 4.844 4.350 -0.003 0.000 0.277 421 E C -0.708 175.734 176.600 -0.264 0.000 0.999 421 E CA -0.446 55.759 56.400 -0.324 0.000 0.827 421 E CB 1.096 30.644 29.700 -0.253 0.000 1.101 421 E HN 0.351 nan 8.360 nan 0.000 0.393 422 L N 1.826 122.860 121.223 -0.314 0.000 2.421 422 L HA 0.498 4.836 4.340 -0.003 0.000 0.267 422 L C 0.513 177.269 176.870 -0.189 0.000 1.036 422 L CA -1.330 53.391 54.840 -0.199 0.000 0.829 422 L CB 0.698 42.664 42.059 -0.155 0.000 1.437 422 L HN 0.535 nan 8.230 nan 0.000 0.488 423 M N -0.178 119.343 119.600 -0.131 0.000 2.198 423 M HA 0.302 4.780 4.480 -0.003 0.000 0.315 423 M C 0.206 176.445 176.300 -0.101 0.000 1.134 423 M CA -0.130 55.105 55.300 -0.107 0.000 1.171 423 M CB 0.285 32.839 32.600 -0.078 0.000 1.413 423 M HN 0.428 nan 8.290 nan 0.000 0.467 424 L N 0.949 122.124 121.223 -0.080 0.000 3.781 424 L HA -0.272 4.066 4.340 -0.003 0.000 0.426 424 L C 0.921 177.752 176.870 -0.066 0.000 1.197 424 L CA 0.769 55.573 54.840 -0.060 0.000 0.907 424 L CB -2.775 39.259 42.059 -0.042 0.000 1.812 424 L HN 1.348 nan 8.230 nan 0.000 0.956 425 G N -1.672 107.065 108.800 -0.104 0.000 2.143 425 G HA2 -0.168 3.791 3.960 -0.003 0.000 0.249 425 G HA3 -0.168 3.791 3.960 -0.003 0.000 0.249 425 G C 0.545 175.346 174.900 -0.164 0.000 0.981 425 G CA 0.200 45.235 45.100 -0.108 0.000 0.665 425 G HN 1.061 nan 8.290 nan 0.000 0.528 426 G N -1.251 107.420 108.800 -0.214 0.000 2.562 426 G HA2 0.647 4.605 3.960 -0.003 0.000 0.275 426 G HA3 0.647 4.605 3.960 -0.003 0.000 0.275 426 G C -0.538 174.088 174.900 -0.457 0.000 1.196 426 G CA -0.316 44.676 45.100 -0.181 0.000 0.908 426 G HN 0.550 nan 8.290 nan 0.000 0.524 427 H N -1.470 117.550 119.070 -0.083 0.000 2.946 427 H HA 0.533 5.087 4.556 -0.003 0.000 0.365 427 H C -0.630 174.626 175.328 -0.121 0.000 1.197 427 H CA -0.675 55.257 56.048 -0.194 0.000 1.131 427 H CB 2.309 31.892 29.762 -0.298 0.000 1.849 427 H HN 0.571 nan 8.280 nan 0.000 0.555 428 N N 0.521 119.200 118.700 -0.034 0.000 2.310 428 N HA 0.310 5.048 4.740 -0.003 0.000 0.292 428 N C -1.683 173.894 175.510 0.112 0.000 1.049 428 N CA -0.781 52.293 53.050 0.040 0.000 0.849 428 N CB 1.834 40.330 38.487 0.016 0.000 1.532 428 N HN 0.539 nan 8.380 nan 0.000 0.479 429 R N 4.223 124.838 120.500 0.192 0.000 2.409 429 R HA 0.548 4.886 4.340 -0.003 0.000 0.313 429 R C -1.059 175.369 176.300 0.213 0.000 0.953 429 R CA -0.516 55.749 56.100 0.275 0.000 0.849 429 R CB 0.612 31.093 30.300 0.302 0.000 1.171 429 R HN 0.600 nan 8.270 nan 0.000 0.458 430 I N 2.477 123.200 120.570 0.255 0.000 2.433 430 I HA 0.306 4.475 4.170 -0.003 0.000 0.292 430 I C -0.435 175.868 176.117 0.309 0.000 1.001 430 I CA -0.669 60.769 61.300 0.230 0.000 1.119 430 I CB 2.344 40.443 38.000 0.164 0.000 1.289 430 I HN 0.516 nan 8.210 nan 0.000 0.438 431 S N 6.657 122.492 115.700 0.225 0.000 2.519 431 S HA 0.592 5.061 4.470 -0.003 0.000 0.309 431 S C -0.506 174.219 174.600 0.208 0.000 1.100 431 S CA -0.565 57.766 58.200 0.218 0.000 1.059 431 S CB 1.543 64.837 63.200 0.157 0.000 1.008 431 S HN 0.267 nan 8.310 nan 0.000 0.478 432 I N 3.769 124.479 120.570 0.234 0.000 2.354 432 I HA 0.299 4.467 4.170 -0.003 0.000 0.286 432 I C 0.100 176.331 176.117 0.191 0.000 1.007 432 I CA -0.294 61.126 61.300 0.199 0.000 1.167 432 I CB 0.675 38.806 38.000 0.217 0.000 1.320 432 I HN 0.712 nan 8.210 nan 0.000 0.458 433 H N 6.894 126.011 119.070 0.078 0.000 2.476 433 H HA 0.395 4.949 4.556 -0.003 0.000 0.328 433 H C -1.198 174.158 175.328 0.048 0.000 1.073 433 H CA -0.308 55.778 56.048 0.063 0.000 1.229 433 H CB 1.597 31.392 29.762 0.054 0.000 1.432 433 H HN 0.511 nan 8.280 nan 0.000 0.477 434 N N 4.421 122.948 118.700 -0.290 0.000 2.352 434 N HA 0.255 4.994 4.740 -0.003 0.000 0.291 434 N C -1.751 173.616 175.510 -0.239 0.000 1.040 434 N CA -0.403 52.546 53.050 -0.168 0.000 0.864 434 N CB 2.002 40.443 38.487 -0.076 0.000 1.440 434 N HN 0.294 nan 8.380 nan 0.000 0.483 435 V N 2.820 122.657 119.914 -0.127 0.000 2.623 435 V HA 0.659 4.777 4.120 -0.003 0.000 0.304 435 V C -0.181 175.893 176.094 -0.033 0.000 1.054 435 V CA -0.686 61.557 62.300 -0.096 0.000 0.882 435 V CB 1.121 32.916 31.823 -0.048 0.000 1.002 435 V HN 0.967 nan 8.190 nan 0.000 0.424 436 C N 2.383 121.663 119.300 -0.032 0.000 3.176 436 C HA 0.633 5.092 4.460 -0.003 0.000 0.343 436 C C -1.037 173.951 174.990 -0.003 0.000 1.332 436 C CA -0.953 58.063 59.018 -0.004 0.000 1.200 436 C CB 1.351 29.098 27.740 0.011 0.000 1.440 436 C HN 0.809 nan 8.230 nan 0.000 0.458 437 E N 1.547 121.754 120.200 0.011 0.000 2.159 437 E HA 0.192 4.541 4.350 -0.003 0.000 0.272 437 E C 0.581 177.191 176.600 0.017 0.000 1.138 437 E CA 0.185 56.592 56.400 0.012 0.000 0.915 437 E CB 0.379 30.089 29.700 0.017 0.000 1.028 437 E HN 0.602 nan 8.360 nan 0.000 0.423 438 D N 1.847 122.255 120.400 0.013 0.000 2.158 438 D HA -0.162 4.476 4.640 -0.003 0.000 0.197 438 D C 1.006 177.323 176.300 0.030 0.000 0.995 438 D CA 1.221 55.234 54.000 0.021 0.000 0.846 438 D CB 0.227 41.041 40.800 0.022 0.000 0.941 438 D HN 0.296 nan 8.370 nan 0.000 0.456 439 S N -0.543 115.172 115.700 0.024 0.000 2.474 439 S HA -0.063 4.406 4.470 -0.003 0.000 0.235 439 S C 1.543 176.159 174.600 0.027 0.000 0.997 439 S CA 0.055 58.269 58.200 0.022 0.000 0.949 439 S CB 0.075 63.281 63.200 0.010 0.000 0.766 439 S HN 0.198 nan 8.310 nan 0.000 0.517 440 L N 0.398 121.640 121.223 0.032 0.000 2.554 440 L HA 0.235 4.573 4.340 -0.003 0.000 0.226 440 L C 1.505 178.413 176.870 0.064 0.000 1.137 440 L CA 0.867 55.732 54.840 0.043 0.000 0.863 440 L CB -0.390 41.694 42.059 0.042 0.000 0.985 440 L HN 0.241 nan 8.230 nan 0.000 0.451 441 L N -1.683 119.578 121.223 0.062 0.000 2.362 441 L HA 0.242 4.581 4.340 -0.003 0.000 0.204 441 L C 2.405 179.326 176.870 0.085 0.000 1.060 441 L CA 1.348 56.236 54.840 0.079 0.000 0.827 441 L CB -0.822 41.278 42.059 0.068 0.000 1.027 441 L HN 0.124 nan 8.230 nan 0.000 0.474 442 A N -1.439 121.422 122.820 0.068 0.000 1.969 442 A HA -0.145 4.173 4.320 -0.003 0.000 0.218 442 A C 2.230 179.844 177.584 0.051 0.000 1.169 442 A CA 2.139 54.215 52.037 0.065 0.000 0.635 442 A CB -0.869 18.160 19.000 0.048 0.000 0.810 442 A HN 0.407 nan 8.150 nan 0.000 0.445 443 T N 0.695 115.277 114.554 0.046 0.000 2.674 443 T HA -0.075 4.273 4.350 -0.003 0.000 0.265 443 T C -0.245 174.486 174.700 0.052 0.000 1.039 443 T CA 1.701 63.827 62.100 0.042 0.000 1.150 443 T CB -1.030 67.865 68.868 0.044 0.000 0.864 443 T HN 0.472 nan 8.240 nan 0.000 0.427 444 P HA -0.008 nan 4.420 nan 0.000 0.220 444 P C 1.753 179.067 177.300 0.023 0.000 1.148 444 P CA 0.809 63.953 63.100 0.072 0.000 0.803 444 P CB -0.163 31.608 31.700 0.118 0.000 0.782 445 L N -0.807 120.448 121.223 0.054 0.000 2.093 445 L HA -0.076 4.262 4.340 -0.003 0.000 0.208 445 L C 2.545 179.336 176.870 -0.132 0.000 1.085 445 L CA 1.223 56.091 54.840 0.048 0.000 0.755 445 L CB -0.536 41.633 42.059 0.183 0.000 0.904 445 L HN -0.207 nan 8.230 nan 0.000 0.435 446 I N -0.063 120.467 120.570 -0.066 0.000 2.226 446 I HA -0.339 3.830 4.170 -0.003 0.000 0.245 446 I C 2.356 178.397 176.117 -0.126 0.000 1.100 446 I CA 1.426 62.669 61.300 -0.096 0.000 1.374 446 I CB -0.178 37.795 38.000 -0.044 0.000 1.057 446 I HN 0.264 nan 8.210 nan 0.000 0.413 447 I N 0.554 121.083 120.570 -0.068 0.000 2.286 447 I HA -0.308 3.860 4.170 -0.003 0.000 0.248 447 I C 1.982 178.008 176.117 -0.152 0.000 1.115 447 I CA 1.300 62.590 61.300 -0.016 0.000 1.392 447 I CB -0.469 37.488 38.000 -0.071 0.000 1.065 447 I HN 0.263 nan 8.210 nan 0.000 0.418 448 D N 0.806 121.000 120.400 -0.344 0.000 2.117 448 D HA -0.101 4.537 4.640 -0.003 0.000 0.198 448 D C 2.364 178.143 176.300 -0.868 0.000 0.982 448 D CA 1.132 54.773 54.000 -0.599 0.000 0.828 448 D CB -0.231 40.107 40.800 -0.769 0.000 0.967 448 D HN 0.286 nan 8.370 nan 0.000 0.464 449 L N 0.382 121.053 121.223 -0.921 0.000 2.083 449 L HA -0.140 4.198 4.340 -0.003 0.000 0.209 449 L C 2.501 179.166 176.870 -0.342 0.000 1.083 449 L CA 0.676 55.097 54.840 -0.698 0.000 0.752 449 L CB -0.236 41.569 42.059 -0.423 0.000 0.899 449 L HN 0.033 nan 8.230 nan 0.000 0.433 450 L N -1.577 119.502 121.223 -0.239 0.000 2.044 450 L HA -0.144 4.194 4.340 -0.003 0.000 0.205 450 L C 2.486 179.333 176.870 -0.039 0.000 1.075 450 L CA 0.616 55.363 54.840 -0.154 0.000 0.747 450 L CB -0.540 41.370 42.059 -0.248 0.000 0.903 450 L HN 0.012 nan 8.230 nan 0.000 0.435 451 V N -0.422 119.509 119.914 0.029 0.000 2.343 451 V HA -0.281 3.837 4.120 -0.003 0.000 0.247 451 V C 2.546 178.682 176.094 0.071 0.000 1.051 451 V CA 1.536 63.890 62.300 0.090 0.000 1.036 451 V CB -0.388 31.447 31.823 0.020 0.000 0.654 451 V HN 0.379 nan 8.190 nan 0.000 0.451 452 M N -0.713 118.860 119.600 -0.046 0.000 2.319 452 M HA -0.069 4.410 4.480 -0.003 0.000 0.265 452 M C 2.174 178.525 176.300 0.085 0.000 1.068 452 M CA 1.461 56.777 55.300 0.027 0.000 1.118 452 M CB -1.427 31.125 32.600 -0.080 0.000 1.395 452 M HN 0.374 nan 8.290 nan 0.000 0.435 453 T N 0.107 114.671 114.554 0.017 0.000 2.770 453 T HA -0.111 4.237 4.350 -0.003 0.000 0.263 453 T C 1.824 176.613 174.700 0.148 0.000 1.039 453 T CA 1.119 63.253 62.100 0.056 0.000 1.142 453 T CB -0.034 68.847 68.868 0.023 0.000 0.868 453 T HN 0.317 nan 8.240 nan 0.000 0.435 454 E N 0.788 121.067 120.200 0.131 0.000 2.058 454 E HA -0.150 4.198 4.350 -0.003 0.000 0.194 454 E C 1.986 178.706 176.600 0.199 0.000 0.997 454 E CA 1.226 57.715 56.400 0.149 0.000 0.801 454 E CB -0.423 29.359 29.700 0.137 0.000 0.746 454 E HN 0.486 nan 8.360 nan 0.000 0.450 455 F N 1.078 121.086 119.950 0.096 0.000 2.095 455 F HA -0.258 4.267 4.527 -0.003 0.000 0.298 455 F C 2.606 178.519 175.800 0.187 0.000 1.104 455 F CA 1.843 59.912 58.000 0.116 0.000 1.232 455 F CB -0.520 38.536 39.000 0.093 0.000 0.987 455 F HN 0.112 nan 8.300 nan 0.000 0.475 456 C N 0.276 119.746 119.300 0.283 0.000 2.419 456 C HA -0.145 4.313 4.460 -0.003 0.000 0.283 456 C C 2.861 178.147 174.990 0.494 0.000 1.373 456 C CA 1.558 60.716 59.018 0.232 0.000 1.781 456 C CB -1.802 25.822 27.740 -0.193 0.000 1.886 456 C HN 0.727 nan 8.230 nan 0.000 0.520 457 T N -0.943 113.858 114.554 0.411 0.000 2.867 457 T HA -0.118 4.230 4.350 -0.003 0.000 0.268 457 T C 1.594 176.403 174.700 0.182 0.000 1.057 457 T CA 0.923 63.227 62.100 0.342 0.000 1.136 457 T CB -0.366 68.593 68.868 0.151 0.000 0.874 457 T HN 0.564 nan 8.240 nan 0.000 0.466 458 R N 0.631 121.181 120.500 0.083 0.000 2.363 458 R HA 0.378 4.717 4.340 -0.003 0.000 0.236 458 R C -0.588 175.702 176.300 -0.017 0.000 0.966 458 R CA -0.158 55.932 56.100 -0.016 0.000 1.100 458 R CB 0.292 30.530 30.300 -0.103 0.000 1.125 458 R HN 0.286 nan 8.270 nan 0.000 0.514 459 V N 0.984 121.002 119.914 0.172 0.000 2.495 459 V HA 0.321 4.440 4.120 -0.003 0.000 0.298 459 V C -0.216 176.091 176.094 0.355 0.000 1.031 459 V CA -0.589 61.878 62.300 0.278 0.000 0.871 459 V CB 1.900 34.056 31.823 0.554 0.000 0.988 459 V HN 0.230 nan 8.190 nan 0.000 0.432 460 S N 4.185 120.027 115.700 0.237 0.000 2.627 460 S HA 0.934 5.402 4.470 -0.003 0.000 0.283 460 S C -1.105 173.702 174.600 0.344 0.000 1.127 460 S CA -0.814 57.505 58.200 0.199 0.000 0.863 460 S CB 2.209 65.449 63.200 0.067 0.000 1.121 460 S HN 0.886 nan 8.310 nan 0.000 0.479 461 Y N -1.171 119.253 120.300 0.206 0.000 2.715 461 Y HA 0.854 5.402 4.550 -0.003 0.000 0.331 461 Y C -1.109 174.809 175.900 0.029 0.000 1.197 461 Y CA -1.149 56.988 58.100 0.062 0.000 1.079 461 Y CB 1.428 39.688 38.460 -0.333 0.000 1.298 461 Y HN 0.930 nan 8.280 nan 0.000 0.477 462 K N 1.885 122.263 120.400 -0.036 0.000 2.587 462 K HA 0.262 4.580 4.320 -0.003 0.000 0.256 462 K C -2.004 174.576 176.600 -0.033 0.000 0.974 462 K CA -0.809 55.344 56.287 -0.222 0.000 0.855 462 K CB 1.488 33.551 32.500 -0.728 0.000 1.292 462 K HN 0.884 nan 8.250 nan 0.000 0.444 463 K N 3.263 123.662 120.400 -0.001 0.000 2.349 463 K HA 0.249 4.567 4.320 -0.003 0.000 0.288 463 K C 0.421 176.893 176.600 -0.213 0.000 1.058 463 K CA -0.732 55.416 56.287 -0.231 0.000 0.953 463 K CB 0.848 33.171 32.500 -0.295 0.000 0.997 463 K HN 0.337 nan 8.250 nan 0.000 0.477 464 V N -0.802 118.983 119.914 -0.214 0.000 3.842 464 V HA 0.575 4.694 4.120 -0.003 0.000 0.281 464 V C -0.407 175.607 176.094 -0.135 0.000 1.228 464 V CA -0.351 61.860 62.300 -0.149 0.000 0.897 464 V CB 1.315 33.077 31.823 -0.102 0.000 1.257 464 V HN 0.973 nan 8.190 nan 0.000 0.451 474 F N 2.717 122.598 119.950 -0.116 0.000 2.444 474 F HA 0.206 4.732 4.527 -0.001 0.000 0.331 474 F C 1.161 176.814 175.800 -0.245 0.000 1.167 474 F CA 0.371 58.260 58.000 -0.185 0.000 1.262 474 F CB 0.544 39.465 39.000 -0.132 0.000 1.196 474 F HN -0.069 nan 8.300 nan 0.000 0.583 475 E N 0.561 120.595 120.200 -0.276 0.000 2.404 475 E HA 0.405 4.753 4.350 -0.003 0.000 0.264 475 E C -1.073 175.337 176.600 -0.318 0.000 0.946 475 E CA -1.058 55.127 56.400 -0.357 0.000 0.806 475 E CB 1.334 30.702 29.700 -0.552 0.000 1.334 475 E HN 0.427 nan 8.360 nan 0.000 0.429 476 N N 0.021 118.682 118.700 -0.065 0.000 2.362 476 N HA 0.374 5.113 4.740 -0.003 0.000 0.299 476 N C -0.383 175.447 175.510 0.535 0.000 1.170 476 N CA -0.502 52.704 53.050 0.259 0.000 0.825 476 N CB 0.816 39.453 38.487 0.249 0.000 1.299 476 N HN 0.173 nan 8.380 nan 0.000 0.502 477 F N 0.790 121.152 119.950 0.687 0.000 2.657 477 F HA -0.083 4.443 4.527 -0.002 0.000 0.347 477 F C 1.200 177.232 175.800 0.386 0.000 1.180 477 F CA 0.192 58.444 58.000 0.421 0.000 1.383 477 F CB 0.048 39.020 39.000 -0.047 0.000 1.077 477 F HN 0.383 nan 8.300 nan 0.000 0.622 478 Y N 4.439 124.913 120.300 0.290 0.000 2.683 478 Y HA 0.074 4.622 4.550 -0.003 0.000 0.340 478 Y C -1.551 174.452 175.900 0.172 0.000 1.245 478 Y CA -2.258 55.940 58.100 0.163 0.000 1.485 478 Y CB 0.189 38.657 38.460 0.014 0.000 1.328 478 Y HN 0.333 nan 8.280 nan 0.000 0.603 479 P HA -0.263 nan 4.420 nan 0.000 0.218 479 P C -0.277 176.879 177.300 -0.240 0.000 1.165 479 P CA 2.045 64.997 63.100 -0.247 0.000 0.922 479 P CB -0.113 31.295 31.700 -0.486 0.000 0.794 480 V N 1.270 120.953 119.914 -0.384 0.000 2.400 480 V HA -0.075 4.043 4.120 -0.003 0.000 0.263 480 V C 0.984 177.024 176.094 -0.091 0.000 1.026 480 V CA 0.472 62.678 62.300 -0.156 0.000 1.077 480 V CB -0.958 30.880 31.823 0.026 0.000 1.054 480 V HN 0.074 nan 8.190 nan 0.000 0.477 481 L N 5.941 127.053 121.223 -0.185 0.000 2.416 481 L HA 0.051 4.389 4.340 -0.003 0.000 0.243 481 L C 2.041 178.861 176.870 -0.084 0.000 1.373 481 L CA -0.031 54.657 54.840 -0.253 0.000 1.227 481 L CB -0.399 41.429 42.059 -0.386 0.000 1.428 481 L HN 0.872 nan 8.230 nan 0.000 0.425 482 T N -3.454 111.063 114.554 -0.062 0.000 2.996 482 T HA -0.240 4.108 4.350 -0.003 0.000 0.271 482 T C 1.507 176.246 174.700 0.064 0.000 1.126 482 T CA 0.924 63.022 62.100 -0.004 0.000 1.103 482 T CB -0.428 68.410 68.868 -0.049 0.000 0.870 482 T HN 0.444 nan 8.240 nan 0.000 0.528 483 F N 0.856 120.735 119.950 -0.118 0.000 2.307 483 F HA 0.126 4.652 4.527 -0.003 0.000 0.301 483 F C 1.596 177.422 175.800 0.044 0.000 1.076 483 F CA 0.358 58.289 58.000 -0.115 0.000 1.383 483 F CB -0.006 38.820 39.000 -0.290 0.000 1.055 483 F HN 0.207 nan 8.300 nan 0.000 0.526 484 L N -1.326 120.081 121.223 0.307 0.000 2.653 484 L HA 0.034 4.372 4.340 -0.003 0.000 0.231 484 L C 1.822 178.932 176.870 0.401 0.000 1.153 484 L CA -0.143 54.989 54.840 0.487 0.000 0.933 484 L CB -0.269 42.008 42.059 0.364 0.000 1.175 484 L HN -0.085 nan 8.230 nan 0.000 0.473 485 S N -0.299 115.529 115.700 0.213 0.000 2.440 485 S HA -0.220 4.248 4.470 -0.003 0.000 0.238 485 S C 1.779 176.405 174.600 0.044 0.000 1.010 485 S CA 0.987 59.264 58.200 0.129 0.000 0.972 485 S CB -0.303 62.946 63.200 0.083 0.000 0.774 485 S HN 0.528 nan 8.310 nan 0.000 0.501 486 Y N 1.033 121.196 120.300 -0.228 0.000 2.207 486 Y HA -0.158 4.391 4.550 -0.003 0.000 0.287 486 Y C 1.548 177.177 175.900 -0.452 0.000 1.156 486 Y CA 1.406 59.196 58.100 -0.516 0.000 1.182 486 Y CB -0.190 37.622 38.460 -1.079 0.000 0.979 486 Y HN 0.372 nan 8.280 nan 0.000 0.521 487 W N -0.755 120.685 121.300 0.233 0.000 3.278 487 W HA 0.267 4.925 4.660 -0.003 0.000 0.308 487 W C -0.757 175.800 176.519 0.063 0.000 1.253 487 W CA -0.289 57.144 57.345 0.148 0.000 1.759 487 W CB 0.158 29.710 29.460 0.154 0.000 1.093 487 W HN -0.070 nan 8.180 nan 0.000 0.648 488 L N 1.033 122.390 121.223 0.222 0.000 2.294 488 L HA 0.230 4.568 4.340 -0.003 0.000 0.283 488 L C 1.352 178.265 176.870 0.072 0.000 1.015 488 L CA -0.620 54.311 54.840 0.151 0.000 0.831 488 L CB 1.473 43.633 42.059 0.168 0.000 1.217 488 L HN -0.140 nan 8.230 nan 0.000 0.420 489 K N 2.979 123.412 120.400 0.055 0.000 2.211 489 K HA 0.055 4.373 4.320 -0.003 0.000 0.203 489 K C 0.523 177.139 176.600 0.027 0.000 1.050 489 K CA 1.153 57.454 56.287 0.023 0.000 0.945 489 K CB 0.345 32.857 32.500 0.021 0.000 0.732 489 K HN 0.649 nan 8.250 nan 0.000 0.451 490 A N 2.330 125.178 122.820 0.047 0.000 3.047 490 A HA 0.350 4.668 4.320 -0.003 0.000 0.337 490 A C -2.607 175.021 177.584 0.072 0.000 1.143 490 A CA -1.667 50.402 52.037 0.053 0.000 0.905 490 A CB 0.391 19.425 19.000 0.055 0.000 1.088 490 A HN 0.067 nan 8.150 nan 0.000 0.488 491 P HA -0.072 nan 4.420 nan 0.000 0.257 491 P C -0.266 177.094 177.300 0.100 0.000 1.162 491 P CA 0.435 63.586 63.100 0.085 0.000 0.762 491 P CB 0.365 32.107 31.700 0.070 0.000 0.753 492 L N 5.272 126.568 121.223 0.121 0.000 2.275 492 L HA 0.422 4.760 4.340 -0.003 0.000 0.288 492 L C 0.508 177.445 176.870 0.112 0.000 1.046 492 L CA 0.414 55.336 54.840 0.137 0.000 0.805 492 L CB 0.659 42.839 42.059 0.201 0.000 1.193 492 L HN 0.477 nan 8.230 nan 0.000 0.426 493 T N 3.317 117.942 114.554 0.118 0.000 2.633 493 T HA 0.607 4.955 4.350 -0.003 0.000 0.262 493 T C 0.496 175.270 174.700 0.123 0.000 0.920 493 T CA -0.833 61.331 62.100 0.106 0.000 1.062 493 T CB 1.571 70.514 68.868 0.124 0.000 1.390 493 T HN 0.559 nan 8.240 nan 0.000 0.549 494 R N 0.871 121.412 120.500 0.069 0.000 2.527 494 R HA 0.422 4.760 4.340 -0.003 0.000 0.243 494 R C -1.112 175.286 176.300 0.163 0.000 1.206 494 R CA -1.928 54.205 56.100 0.054 0.000 1.134 494 R CB 0.092 30.247 30.300 -0.243 0.000 1.347 494 R HN 0.552 nan 8.270 nan 0.000 0.580 495 P HA -0.120 nan 4.420 nan 0.000 0.212 495 P C 0.680 178.102 177.300 0.202 0.000 1.180 495 P CA 1.434 64.633 63.100 0.166 0.000 0.906 495 P CB -0.101 31.679 31.700 0.132 0.000 0.782 496 G N -1.142 107.806 108.800 0.247 0.000 3.782 496 G HA2 0.395 4.353 3.960 -0.003 0.000 0.288 496 G HA3 0.395 4.353 3.960 -0.003 0.000 0.288 496 G C -0.729 174.159 174.900 -0.019 0.000 1.300 496 G CA -0.131 45.038 45.100 0.115 0.000 1.261 496 G HN 0.083 nan 8.290 nan 0.000 0.591 497 F N -0.287 119.686 119.950 0.038 0.000 2.561 497 F HA 0.391 4.916 4.527 -0.003 0.000 0.313 497 F C 0.334 176.235 175.800 0.168 0.000 1.126 497 F CA -1.151 56.863 58.000 0.022 0.000 0.918 497 F CB 1.519 40.513 39.000 -0.011 0.000 1.199 497 F HN 0.147 nan 8.300 nan 0.000 0.444 498 H N 3.279 122.427 119.070 0.130 0.000 2.525 498 H HA 0.309 4.863 4.556 -0.003 0.000 0.339 498 H C -1.983 173.410 175.328 0.108 0.000 1.109 498 H CA -1.923 54.181 56.048 0.092 0.000 1.352 498 H CB 1.031 30.819 29.762 0.043 0.000 1.461 498 H HN 0.322 nan 8.280 nan 0.000 0.533 499 P HA -0.002 nan 4.420 nan 0.000 0.271 499 P C -0.555 176.810 177.300 0.108 0.000 1.216 499 P CA -0.245 62.933 63.100 0.130 0.000 0.776 499 P CB 1.157 32.911 31.700 0.090 0.000 0.881 500 V N 4.413 124.380 119.914 0.089 0.000 2.318 500 V HA 0.134 4.252 4.120 -0.003 0.000 0.271 500 V C 1.272 177.391 176.094 0.041 0.000 1.030 500 V CA -0.305 62.037 62.300 0.069 0.000 0.844 500 V CB 0.298 32.163 31.823 0.071 0.000 1.015 500 V HN 0.537 nan 8.190 nan 0.000 0.460 501 N N 3.625 122.342 118.700 0.028 0.000 2.353 501 N HA 0.020 4.758 4.740 -0.003 0.000 0.185 501 N C 1.356 176.855 175.510 -0.019 0.000 1.098 501 N CA 0.298 53.348 53.050 0.000 0.000 0.872 501 N CB 0.681 39.169 38.487 0.003 0.000 0.970 501 N HN 0.755 nan 8.380 nan 0.000 0.467 502 G N 2.938 111.739 108.800 0.002 0.000 2.369 502 G HA2 -0.041 3.917 3.960 -0.003 0.000 0.287 502 G HA3 -0.041 3.917 3.960 -0.003 0.000 0.287 502 G C 1.270 176.151 174.900 -0.030 0.000 1.009 502 G CA -0.308 44.791 45.100 -0.002 0.000 1.393 502 G HN 0.142 nan 8.290 nan 0.000 0.432 503 L N 3.053 124.227 121.223 -0.082 0.000 2.051 503 L HA -0.199 4.139 4.340 -0.003 0.000 0.214 503 L C 2.217 179.043 176.870 -0.072 0.000 1.076 503 L CA 2.167 56.897 54.840 -0.182 0.000 0.758 503 L CB -0.797 41.117 42.059 -0.240 0.000 0.890 503 L HN 0.668 nan 8.230 nan 0.000 0.433 504 N N -0.555 118.142 118.700 -0.005 0.000 2.142 504 N HA -0.194 4.544 4.740 -0.003 0.000 0.186 504 N C 1.562 177.113 175.510 0.067 0.000 1.023 504 N CA 1.080 54.160 53.050 0.050 0.000 0.852 504 N CB -0.008 38.508 38.487 0.048 0.000 0.998 504 N HN 0.409 nan 8.380 nan 0.000 0.424 505 K N 0.963 121.394 120.400 0.052 0.000 2.283 505 K HA -0.111 4.207 4.320 -0.003 0.000 0.202 505 K C 1.700 178.349 176.600 0.082 0.000 1.048 505 K CA 0.857 57.183 56.287 0.065 0.000 0.948 505 K CB 0.003 32.536 32.500 0.056 0.000 0.742 505 K HN 0.389 nan 8.250 nan 0.000 0.458 506 Q N 0.166 120.015 119.800 0.080 0.000 2.187 506 Q HA -0.058 4.281 4.340 -0.003 0.000 0.199 506 Q C 2.104 178.181 176.000 0.128 0.000 0.957 506 Q CA 0.788 56.655 55.803 0.105 0.000 0.857 506 Q CB 0.041 28.812 28.738 0.056 0.000 0.929 506 Q HN 0.218 nan 8.270 nan 0.000 0.453 507 R N 0.731 121.331 120.500 0.167 0.000 2.100 507 R HA -0.077 4.261 4.340 -0.003 0.000 0.220 507 R C 2.267 178.595 176.300 0.047 0.000 1.091 507 R CA 1.645 57.763 56.100 0.031 0.000 0.986 507 R CB -0.016 30.312 30.300 0.046 0.000 0.888 507 R HN 0.320 nan 8.270 nan 0.000 0.444 508 T N -1.711 112.889 114.554 0.076 0.000 2.833 508 T HA -0.021 4.328 4.350 -0.003 0.000 0.269 508 T C 1.959 176.711 174.700 0.087 0.000 1.054 508 T CA 1.003 63.147 62.100 0.073 0.000 1.135 508 T CB -0.251 68.661 68.868 0.074 0.000 0.869 508 T HN 0.265 nan 8.240 nan 0.000 0.466 509 A N 1.212 124.101 122.820 0.114 0.000 1.969 509 A HA 0.231 4.549 4.320 -0.003 0.000 0.218 509 A C 2.382 180.045 177.584 0.132 0.000 1.169 509 A CA 0.970 53.118 52.037 0.185 0.000 0.635 509 A CB -0.739 18.415 19.000 0.255 0.000 0.810 509 A HN 0.545 nan 8.150 nan 0.000 0.445 510 L N -0.993 120.242 121.223 0.021 0.000 2.068 510 L HA -0.121 4.217 4.340 -0.003 0.000 0.204 510 L C 2.588 179.434 176.870 -0.040 0.000 1.076 510 L CA 1.266 56.063 54.840 -0.072 0.000 0.753 510 L CB -0.536 41.519 42.059 -0.006 0.000 0.910 510 L HN 0.441 nan 8.230 nan 0.000 0.439 511 E N 0.373 120.571 120.200 -0.005 0.000 2.058 511 E HA -0.241 4.108 4.350 -0.003 0.000 0.194 511 E C 1.777 178.333 176.600 -0.074 0.000 0.997 511 E CA 1.591 57.952 56.400 -0.065 0.000 0.801 511 E CB -0.275 29.422 29.700 -0.005 0.000 0.746 511 E HN 0.558 nan 8.360 nan 0.000 0.450 512 N N -0.144 118.557 118.700 0.002 0.000 2.309 512 N HA -0.113 4.625 4.740 -0.003 0.000 0.182 512 N C 1.614 177.133 175.510 0.015 0.000 1.018 512 N CA 0.341 53.404 53.050 0.021 0.000 0.876 512 N CB -0.083 38.455 38.487 0.085 0.000 0.972 512 N HN 0.105 nan 8.380 nan 0.000 0.434 513 F N 1.619 121.472 119.950 -0.161 0.000 2.098 513 F HA -0.071 4.454 4.527 -0.004 0.000 0.294 513 F C 1.968 177.620 175.800 -0.248 0.000 1.107 513 F CA 0.784 58.653 58.000 -0.218 0.000 1.234 513 F CB 0.020 38.835 39.000 -0.307 0.000 1.002 513 F HN -0.075 nan 8.300 nan 0.000 0.472 514 L N 0.271 121.291 121.223 -0.339 0.000 1.989 514 L HA -0.257 4.082 4.340 -0.003 0.000 0.211 514 L C 2.634 179.313 176.870 -0.319 0.000 1.071 514 L CA 1.611 56.189 54.840 -0.438 0.000 0.749 514 L CB -0.900 40.863 42.059 -0.493 0.000 0.890 514 L HN 0.108 nan 8.230 nan 0.000 0.431 515 R N 0.125 120.488 120.500 -0.228 0.000 2.115 515 R HA -0.243 4.095 4.340 -0.003 0.000 0.239 515 R C 2.358 178.580 176.300 -0.130 0.000 1.133 515 R CA 2.002 58.015 56.100 -0.146 0.000 0.935 515 R CB -0.850 29.395 30.300 -0.093 0.000 0.853 515 R HN 0.368 nan 8.270 nan 0.000 0.433 516 L N 1.189 122.310 121.223 -0.171 0.000 2.021 516 L HA -0.237 4.101 4.340 -0.003 0.000 0.215 516 L C 2.079 178.833 176.870 -0.194 0.000 1.074 516 L CA 1.717 56.438 54.840 -0.199 0.000 0.760 516 L CB -0.383 41.382 42.059 -0.490 0.000 0.889 516 L HN 0.252 nan 8.230 nan 0.000 0.433 517 L N 0.359 121.375 121.223 -0.344 0.000 2.261 517 L HA -0.173 4.165 4.340 -0.003 0.000 0.216 517 L C 2.207 179.006 176.870 -0.118 0.000 1.114 517 L CA 1.363 56.031 54.840 -0.286 0.000 0.777 517 L CB -0.417 41.388 42.059 -0.424 0.000 0.910 517 L HN 0.557 nan 8.230 nan 0.000 0.440 518 I N -3.904 116.620 120.570 -0.077 0.000 3.889 518 I HA 0.437 4.605 4.170 -0.003 0.000 0.332 518 I C 1.113 177.264 176.117 0.056 0.000 1.493 518 I CA 0.315 61.629 61.300 0.023 0.000 1.158 518 I CB 0.010 38.028 38.000 0.031 0.000 1.117 518 I HN 0.144 nan 8.210 nan 0.000 0.411 519 G N 1.771 110.603 108.800 0.053 0.000 2.159 519 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.256 519 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.256 519 G C -0.059 174.892 174.900 0.085 0.000 0.977 519 G CA 0.154 45.309 45.100 0.093 0.000 0.652 519 G HN 0.425 nan 8.290 nan 0.000 0.531 520 L N 1.874 123.128 121.223 0.052 0.000 2.322 520 L HA 0.550 4.888 4.340 -0.003 0.000 0.279 520 L C -1.420 175.495 176.870 0.074 0.000 1.036 520 L CA -2.285 52.581 54.840 0.042 0.000 0.807 520 L CB 1.699 43.757 42.059 -0.003 0.000 1.226 520 L HN -0.022 nan 8.230 nan 0.000 0.433 521 P HA 0.159 nan 4.420 nan 0.000 0.279 521 P C -0.715 176.636 177.300 0.085 0.000 1.276 521 P CA -0.558 62.620 63.100 0.130 0.000 0.801 521 P CB 1.121 32.883 31.700 0.103 0.000 1.127 522 S N 0.140 115.908 115.700 0.113 0.000 2.573 522 S HA 0.050 4.519 4.470 -0.003 0.000 0.277 522 S C 0.532 175.150 174.600 0.030 0.000 1.346 522 S CA -0.571 57.674 58.200 0.075 0.000 1.034 522 S CB -0.201 63.062 63.200 0.105 0.000 0.879 522 S HN 0.349 nan 8.310 nan 0.000 0.528 523 Q N 1.925 121.731 119.800 0.010 0.000 2.364 523 Q HA 0.122 4.460 4.340 -0.003 0.000 0.267 523 Q C 0.543 176.531 176.000 -0.020 0.000 0.999 523 Q CA 0.233 56.026 55.803 -0.017 0.000 0.886 523 Q CB 0.521 29.248 28.738 -0.018 0.000 1.243 523 Q HN 1.016 nan 8.270 nan 0.000 0.415 524 N N -0.120 118.549 118.700 -0.052 0.000 2.297 524 N HA -0.038 4.700 4.740 -0.003 0.000 0.208 524 N C -0.345 175.106 175.510 -0.099 0.000 1.176 524 N CA 0.046 53.052 53.050 -0.074 0.000 0.882 524 N CB 0.565 38.990 38.487 -0.104 0.000 1.134 524 N HN 0.379 nan 8.380 nan 0.000 0.489 525 E N -0.393 119.747 120.200 -0.100 0.000 3.673 525 E HA -0.200 4.148 4.350 -0.003 0.000 0.309 525 E C 0.791 177.304 176.600 -0.145 0.000 0.819 525 E CA 0.712 57.057 56.400 -0.092 0.000 1.111 525 E CB -1.895 27.776 29.700 -0.049 0.000 1.561 525 E HN 0.495 nan 8.360 nan 0.000 0.450 526 L N 0.032 121.092 121.223 -0.271 0.000 2.083 526 L HA -0.037 4.301 4.340 -0.003 0.000 0.209 526 L C 1.129 177.791 176.870 -0.348 0.000 1.083 526 L CA 1.412 55.966 54.840 -0.476 0.000 0.752 526 L CB -0.327 41.091 42.059 -1.069 0.000 0.899 526 L HN 0.134 nan 8.230 nan 0.000 0.433 527 R N -1.302 119.060 120.500 -0.231 0.000 3.251 527 R HA -0.230 4.108 4.340 -0.003 0.000 0.249 527 R C 0.439 176.784 176.300 0.075 0.000 0.949 527 R CA 0.045 56.109 56.100 -0.061 0.000 0.645 527 R CB -2.077 28.214 30.300 -0.015 0.000 1.065 527 R HN 0.137 nan 8.270 nan 0.000 0.452 528 F N 1.222 121.176 119.950 0.006 0.000 2.546 528 F HA -0.112 4.413 4.527 -0.003 0.000 0.298 528 F C 2.374 178.177 175.800 0.005 0.000 1.120 528 F CA 1.454 59.457 58.000 0.005 0.000 1.456 528 F CB -0.093 38.910 39.000 0.005 0.000 1.088 528 F HN 0.279 nan 8.300 nan 0.000 0.572 529 E N 0.003 120.312 120.200 0.182 0.000 2.435 529 E HA -0.153 4.195 4.350 -0.003 0.000 0.195 529 E C 1.592 178.241 176.600 0.081 0.000 1.029 529 E CA 0.695 57.158 56.400 0.105 0.000 0.865 529 E CB -0.345 29.397 29.700 0.069 0.000 0.833 529 E HN 0.581 nan 8.360 nan 0.000 0.510 530 E N 0.991 121.247 120.200 0.094 0.000 2.332 530 E HA 0.072 4.420 4.350 -0.003 0.000 0.202 530 E C 2.006 178.653 176.600 0.079 0.000 0.877 530 E CA -0.177 56.265 56.400 0.070 0.000 0.979 530 E CB 0.370 30.104 29.700 0.056 0.000 0.969 530 E HN 0.046 nan 8.360 nan 0.000 0.495 531 R N -0.040 120.534 120.500 0.125 0.000 2.075 531 R HA 0.014 4.352 4.340 -0.003 0.000 0.226 531 R C 1.491 177.835 176.300 0.073 0.000 1.114 531 R CA 0.572 56.745 56.100 0.122 0.000 0.972 531 R CB 0.113 30.540 30.300 0.211 0.000 0.869 531 R HN 0.110 nan 8.270 nan 0.000 0.437 532 L N -0.115 121.145 121.223 0.062 0.000 2.575 532 L HA 0.277 4.615 4.340 -0.003 0.000 0.188 532 L C 1.072 177.936 176.870 -0.011 0.000 1.290 532 L CA 0.291 55.111 54.840 -0.033 0.000 2.165 532 L CB -0.942 41.023 42.059 -0.158 0.000 1.984 532 L HN 0.139 nan 8.230 nan 0.000 1.006 533 L N 0.000 121.217 121.223 -0.010 0.000 2.949 533 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 533 L CA 0.000 54.840 54.840 0.000 0.000 0.813 533 L CB 0.000 42.070 42.059 0.018 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502