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 1jkf_1_B 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 NHXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XSKVAMDEYY SELMLGGHNR ISIHNVCEDS LLATPLIIDL LVMTEFCTRV DATA SEQUENCE SYKKVDPVKE DAGKFENFYP 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 0.000 174.700 174.700 0.000 0.000 1.109 10 T CA 0.000 62.105 62.100 0.008 0.000 1.349 10 T CB 0.000 68.876 68.868 0.014 0.000 0.612 11 S N 1.594 117.293 115.700 -0.003 0.000 2.595 11 S HA 0.894 5.354 4.470 -0.017 0.000 0.281 11 S C -1.198 173.398 174.600 -0.008 0.000 1.117 11 S CA -0.513 57.681 58.200 -0.009 0.000 0.873 11 S CB 1.613 64.804 63.200 -0.014 0.000 1.108 11 S HN 0.522 nan 8.310 nan 0.000 0.477 12 V N 3.515 123.423 119.914 -0.011 0.000 2.531 12 V HA 0.627 4.737 4.120 -0.017 0.000 0.301 12 V C -0.873 175.227 176.094 0.009 0.000 1.034 12 V CA -0.662 61.634 62.300 -0.006 0.000 0.865 12 V CB 1.801 33.614 31.823 -0.018 0.000 0.995 12 V HN 0.737 nan 8.190 nan 0.000 0.424 13 K N 4.339 124.750 120.400 0.018 0.000 2.572 13 K HA 0.508 4.818 4.320 -0.017 0.000 0.244 13 K C -1.224 175.401 176.600 0.043 0.000 0.965 13 K CA -0.397 55.915 56.287 0.042 0.000 0.943 13 K CB 1.527 34.047 32.500 0.034 0.000 1.154 13 K HN 0.459 nan 8.250 nan 0.000 0.447 14 V N 5.890 125.836 119.914 0.054 0.000 2.432 14 V HA 0.424 4.534 4.120 -0.017 0.000 0.275 14 V C -0.247 175.872 176.094 0.042 0.000 1.043 14 V CA -0.657 61.664 62.300 0.036 0.000 0.925 14 V CB 1.245 33.082 31.823 0.023 0.000 0.985 14 V HN 0.514 nan 8.190 nan 0.000 0.466 15 V N 4.532 124.464 119.914 0.030 0.000 2.287 15 V HA 0.538 4.647 4.120 -0.017 0.000 0.246 15 V C 0.194 176.300 176.094 0.020 0.000 1.165 15 V CA 0.721 63.038 62.300 0.028 0.000 1.088 15 V CB -0.487 31.351 31.823 0.024 0.000 1.242 15 V HN 1.057 nan 8.190 nan 0.000 0.497 16 T N 2.520 117.082 114.554 0.014 0.000 2.742 16 T HA 0.599 4.939 4.350 -0.017 0.000 0.282 16 T C -0.001 174.696 174.700 -0.005 0.000 1.025 16 T CA 0.267 62.371 62.100 0.008 0.000 1.020 16 T CB 2.169 71.043 68.868 0.009 0.000 1.317 16 T HN 0.838 nan 8.240 nan 0.000 0.538 17 D N -1.145 119.253 120.400 -0.003 0.000 2.539 17 D HA 0.257 4.886 4.640 -0.017 0.000 0.232 17 D C 0.857 177.152 176.300 -0.009 0.000 1.256 17 D CA -0.321 53.673 54.000 -0.010 0.000 0.810 17 D CB 0.272 41.073 40.800 0.002 0.000 1.090 17 D HN 0.397 nan 8.370 nan 0.000 0.519 18 K N -0.170 120.230 120.400 0.001 0.000 2.426 18 K HA 0.193 4.503 4.320 -0.017 0.000 0.193 18 K C -0.271 176.328 176.600 -0.003 0.000 1.028 18 K CA 0.148 56.452 56.287 0.028 0.000 1.047 18 K CB 0.402 32.945 32.500 0.072 0.000 0.821 18 K HN 0.185 nan 8.250 nan 0.000 0.513 19 C N 1.761 121.013 119.300 -0.081 0.000 2.301 19 C HA 0.361 4.810 4.460 -0.017 0.000 0.323 19 C C 0.118 174.906 174.990 -0.337 0.000 1.265 19 C CA -0.714 58.172 59.018 -0.219 0.000 1.503 19 C CB 0.960 28.520 27.740 -0.300 0.000 2.195 19 C HN 0.193 nan 8.230 nan 0.000 0.477 20 T N 3.245 117.623 114.554 -0.293 0.000 2.807 20 T HA 0.430 4.769 4.350 -0.017 0.000 0.279 20 T C -1.088 173.470 174.700 -0.237 0.000 0.993 20 T CA -0.245 61.725 62.100 -0.217 0.000 0.970 20 T CB 0.682 69.515 68.868 -0.058 0.000 0.950 20 T HN 0.447 nan 8.240 nan 0.000 0.441 21 Y N 2.988 123.301 120.300 0.020 0.000 2.491 21 Y HA 0.386 4.925 4.550 -0.017 0.000 0.334 21 Y C 0.969 176.871 175.900 0.002 0.000 0.969 21 Y CA -1.577 56.528 58.100 0.008 0.000 1.241 21 Y CB 0.902 39.364 38.460 0.002 0.000 1.105 21 Y HN 0.569 nan 8.280 nan 0.000 0.503 22 K N 1.347 121.833 120.400 0.144 0.000 2.057 22 K HA 0.005 4.315 4.320 -0.017 0.000 0.197 22 K C -0.571 176.074 176.600 0.075 0.000 1.055 22 K CA 1.314 57.648 56.287 0.077 0.000 1.028 22 K CB 0.029 32.551 32.500 0.038 0.000 1.289 22 K HN 0.433 nan 8.250 nan 0.000 0.462 23 D N -0.199 120.223 120.400 0.037 0.000 2.616 23 D HA 0.275 4.904 4.640 -0.017 0.000 0.238 23 D C -1.397 174.897 176.300 -0.010 0.000 1.354 23 D CA -0.047 53.959 54.000 0.010 0.000 0.970 23 D CB 0.010 40.810 40.800 -0.000 0.000 1.369 23 D HN 0.659 nan 8.370 nan 0.000 0.585 24 N N 2.198 120.882 118.700 -0.026 0.000 2.735 24 N HA -0.266 4.464 4.740 -0.017 0.000 0.248 24 N C -0.847 174.643 175.510 -0.032 0.000 1.083 24 N CA 0.511 53.536 53.050 -0.041 0.000 0.703 24 N CB -0.284 38.177 38.487 -0.044 0.000 1.005 24 N HN 0.352 nan 8.380 nan 0.000 0.550 25 E N 0.673 120.874 120.200 0.001 0.000 2.428 25 E HA 0.393 4.732 4.350 -0.017 0.000 0.307 25 E C -1.801 174.841 176.600 0.070 0.000 0.902 25 E CA -0.639 55.756 56.400 -0.009 0.000 0.799 25 E CB 1.042 30.715 29.700 -0.045 0.000 1.351 25 E HN 0.268 nan 8.360 nan 0.000 0.392 26 L N 4.735 126.010 121.223 0.087 0.000 2.307 26 L HA 0.667 4.997 4.340 -0.017 0.000 0.284 26 L C -1.719 175.201 176.870 0.083 0.000 1.023 26 L CA -0.405 54.527 54.840 0.155 0.000 0.810 26 L CB 0.955 43.166 42.059 0.254 0.000 1.231 26 L HN 0.636 nan 8.230 nan 0.000 0.423 27 L N 4.907 126.165 121.223 0.058 0.000 2.322 27 L HA 0.652 4.982 4.340 -0.017 0.000 0.281 27 L C -0.488 176.436 176.870 0.091 0.000 1.014 27 L CA -0.329 54.585 54.840 0.124 0.000 0.815 27 L CB 2.051 44.192 42.059 0.137 0.000 1.247 27 L HN 0.688 nan 8.230 nan 0.000 0.421 28 T N 2.336 117.003 114.554 0.187 0.000 2.861 28 T HA 0.347 4.687 4.350 -0.017 0.000 0.287 28 T C -0.623 174.232 174.700 0.259 0.000 1.003 28 T CA -0.747 61.463 62.100 0.183 0.000 0.977 28 T CB 2.162 71.146 68.868 0.192 0.000 0.996 28 T HN 0.336 nan 8.240 nan 0.000 0.448 29 K N 2.169 122.694 120.400 0.209 0.000 2.213 29 K HA 0.519 4.828 4.320 -0.017 0.000 0.270 29 K C -1.599 175.195 176.600 0.323 0.000 1.002 29 K CA -0.685 55.730 56.287 0.213 0.000 0.868 29 K CB 0.942 33.513 32.500 0.119 0.000 1.093 29 K HN 0.661 nan 8.250 nan 0.000 0.454 30 Y N 1.346 121.795 120.300 0.249 0.000 2.421 30 Y HA 0.249 4.788 4.550 -0.017 0.000 0.339 30 Y C -0.970 175.115 175.900 0.308 0.000 0.996 30 Y CA -0.677 57.604 58.100 0.302 0.000 1.046 30 Y CB 1.999 40.740 38.460 0.468 0.000 1.226 30 Y HN 0.476 nan 8.280 nan 0.000 0.445 31 S N 6.490 121.810 115.700 -0.634 0.000 2.434 31 S HA 0.211 4.670 4.470 -0.017 0.000 0.318 31 S C -1.224 172.990 174.600 -0.643 0.000 1.062 31 S CA -0.407 57.533 58.200 -0.434 0.000 1.116 31 S CB -0.287 62.781 63.200 -0.220 0.000 0.977 31 S HN 0.678 nan 8.310 nan 0.000 0.480 32 Y N 4.663 124.781 120.300 -0.305 0.000 2.616 32 Y HA 0.266 4.806 4.550 -0.017 0.000 0.350 32 Y C 0.346 176.284 175.900 0.062 0.000 1.119 32 Y CA -0.329 57.796 58.100 0.042 0.000 1.467 32 Y CB 0.058 38.769 38.460 0.419 0.000 1.287 32 Y HN 0.605 nan 8.280 nan 0.000 0.504 33 E N 4.625 124.669 120.200 -0.259 0.000 2.283 33 E HA 0.161 4.501 4.350 -0.017 0.000 0.278 33 E C -0.654 175.678 176.600 -0.447 0.000 1.027 33 E CA -0.349 55.886 56.400 -0.276 0.000 0.843 33 E CB 1.124 30.746 29.700 -0.129 0.000 1.062 33 E HN 0.659 nan 8.360 nan 0.000 0.401 34 N N 0.616 119.096 118.700 -0.367 0.000 3.522 34 N HA 0.701 5.430 4.740 -0.017 0.000 0.328 34 N C -2.141 173.286 175.510 -0.138 0.000 1.623 34 N CA -0.439 52.433 53.050 -0.296 0.000 0.812 34 N CB 1.775 40.007 38.487 -0.425 0.000 2.008 34 N HN 0.442 nan 8.380 nan 0.000 0.601 35 A N -0.234 122.537 122.820 -0.081 0.000 2.589 35 A HA 0.633 4.943 4.320 -0.017 0.000 0.296 35 A C -1.743 175.830 177.584 -0.019 0.000 1.062 35 A CA -0.431 51.581 52.037 -0.042 0.000 0.686 35 A CB 0.959 19.937 19.000 -0.036 0.000 1.282 35 A HN 0.288 nan 8.150 nan 0.000 0.404 36 V N 1.526 121.435 119.914 -0.008 0.000 2.555 36 V HA 0.763 4.873 4.120 -0.017 0.000 0.302 36 V C -0.069 176.031 176.094 0.009 0.000 1.038 36 V CA -0.305 61.996 62.300 0.001 0.000 0.887 36 V CB 1.539 33.364 31.823 0.004 0.000 0.991 36 V HN 1.604 nan 8.190 nan 0.000 0.434 37 V N 2.328 122.253 119.914 0.019 0.000 3.040 37 V HA 0.864 4.974 4.120 -0.017 0.000 0.312 37 V C -0.618 175.518 176.094 0.069 0.000 1.115 37 V CA -0.206 62.125 62.300 0.053 0.000 0.998 37 V CB 2.486 34.344 31.823 0.059 0.000 1.042 37 V HN 0.888 nan 8.190 nan 0.000 0.433 38 T N 3.781 118.391 114.554 0.094 0.000 3.103 38 T HA 0.311 4.650 4.350 -0.017 0.000 0.352 38 T C -0.532 174.213 174.700 0.074 0.000 1.048 38 T CA -0.470 61.673 62.100 0.072 0.000 1.175 38 T CB 0.057 68.942 68.868 0.029 0.000 1.029 38 T HN 1.101 nan 8.240 nan 0.000 0.498 39 K N 3.101 123.577 120.400 0.126 0.000 2.382 39 K HA 0.513 4.823 4.320 -0.017 0.000 0.275 39 K C -0.165 176.394 176.600 -0.067 0.000 1.009 39 K CA 0.158 56.412 56.287 -0.054 0.000 0.970 39 K CB 0.433 32.849 32.500 -0.141 0.000 0.934 39 K HN 0.657 nan 8.250 nan 0.000 0.479 40 T N -0.294 114.187 114.554 -0.121 0.000 2.762 40 T HA 0.512 4.851 4.350 -0.017 0.000 0.301 40 T C -0.805 173.834 174.700 -0.102 0.000 1.299 40 T CA -0.564 61.488 62.100 -0.080 0.000 1.005 40 T CB 0.956 69.794 68.868 -0.050 0.000 1.377 40 T HN 0.763 nan 8.240 nan 0.000 0.504 41 A N 1.427 124.204 122.820 -0.071 0.000 2.062 41 A HA 0.303 4.613 4.320 -0.017 0.000 0.330 41 A C 1.032 178.562 177.584 -0.091 0.000 0.781 41 A CA 1.507 53.504 52.037 -0.067 0.000 1.457 41 A CB -1.950 17.020 19.000 -0.050 0.000 0.630 41 A HN 2.562 nan 8.150 nan 0.000 0.241 42 S N 0.994 116.639 115.700 -0.092 0.000 3.795 42 S HA 0.051 4.510 4.470 -0.017 0.000 0.634 42 S C 0.671 175.167 174.600 -0.173 0.000 2.115 42 S CA 1.045 59.181 58.200 -0.106 0.000 2.496 42 S CB -1.414 61.732 63.200 -0.090 0.000 0.325 42 S HN 2.659 nan 8.310 nan 0.000 1.601 43 G N 1.475 110.162 108.800 -0.188 0.000 4.190 43 G HA2 0.579 4.529 3.960 -0.017 0.000 0.328 43 G HA3 0.579 4.529 3.960 -0.017 0.000 0.328 43 G C -0.416 174.267 174.900 -0.362 0.000 1.364 43 G CA 0.074 44.996 45.100 -0.297 0.000 1.259 43 G HN 0.652 nan 8.290 nan 0.000 0.525 44 R N 1.671 121.880 120.500 -0.486 0.000 2.510 44 R HA 0.441 4.771 4.340 -0.017 0.000 0.294 44 R C -1.499 174.566 176.300 -0.391 0.000 1.056 44 R CA -0.755 55.143 56.100 -0.337 0.000 0.918 44 R CB 1.119 31.326 30.300 -0.155 0.000 1.187 44 R HN 0.157 nan 8.270 nan 0.000 0.437 45 F N 2.923 122.868 119.950 -0.008 0.000 2.405 45 F HA 0.301 4.817 4.527 -0.017 0.000 0.355 45 F C 0.293 176.088 175.800 -0.009 0.000 1.121 45 F CA -0.542 57.453 58.000 -0.009 0.000 1.112 45 F CB 1.332 40.327 39.000 -0.009 0.000 1.126 45 F HN 0.242 nan 8.300 nan 0.000 0.481 46 D N 3.292 123.778 120.400 0.143 0.000 2.359 46 D HA 0.201 4.830 4.640 -0.017 0.000 0.230 46 D C -0.771 175.574 176.300 0.075 0.000 1.118 46 D CA 0.061 54.109 54.000 0.080 0.000 0.844 46 D CB 2.176 42.998 40.800 0.038 0.000 1.059 46 D HN 0.301 nan 8.370 nan 0.000 0.493 47 V N 2.977 122.927 119.914 0.059 0.000 2.398 47 V HA 0.434 4.543 4.120 -0.017 0.000 0.286 47 V C -0.480 175.624 176.094 0.017 0.000 1.026 47 V CA -0.109 62.212 62.300 0.035 0.000 0.868 47 V CB 1.639 33.476 31.823 0.024 0.000 0.982 47 V HN 0.463 nan 8.190 nan 0.000 0.443 48 T N 9.025 123.585 114.554 0.009 0.000 2.893 48 T HA 0.440 4.779 4.350 -0.017 0.000 0.324 48 T C -2.718 171.976 174.700 -0.010 0.000 1.082 48 T CA -1.028 61.072 62.100 0.001 0.000 0.983 48 T CB 1.205 70.074 68.868 0.002 0.000 1.005 48 T HN 0.594 nan 8.240 nan 0.000 0.475 49 P HA 0.182 nan 4.420 nan 0.000 0.265 49 P C 0.004 177.283 177.300 -0.036 0.000 1.193 49 P CA -0.091 62.990 63.100 -0.032 0.000 0.765 49 P CB 0.379 32.061 31.700 -0.029 0.000 0.823 50 T N -0.268 114.252 114.554 -0.056 0.000 2.887 50 T HA 0.704 5.044 4.350 -0.017 0.000 0.288 50 T C -0.602 174.053 174.700 -0.075 0.000 1.021 50 T CA -0.700 61.371 62.100 -0.048 0.000 1.000 50 T CB 0.950 69.801 68.868 -0.027 0.000 1.034 50 T HN 0.046 nan 8.240 nan 0.000 0.467 51 V N 1.902 121.793 119.914 -0.039 0.000 2.914 51 V HA 0.865 4.975 4.120 -0.017 0.000 0.314 51 V C -0.979 175.127 176.094 0.020 0.000 1.084 51 V CA -0.828 61.454 62.300 -0.030 0.000 0.963 51 V CB 1.844 33.645 31.823 -0.036 0.000 1.025 51 V HN 1.062 nan 8.190 nan 0.000 0.432 52 Q N 1.779 121.626 119.800 0.078 0.000 2.331 52 Q HA 0.397 4.727 4.340 -0.017 0.000 0.249 52 Q C -1.980 174.043 176.000 0.038 0.000 0.913 52 Q CA -0.343 55.487 55.803 0.044 0.000 0.874 52 Q CB 1.745 30.574 28.738 0.152 0.000 1.384 52 Q HN 0.777 nan 8.270 nan 0.000 0.427 53 D N 2.966 123.300 120.400 -0.111 0.000 2.255 53 D HA 0.473 5.103 4.640 -0.017 0.000 0.249 53 D C -0.667 175.498 176.300 -0.226 0.000 1.078 53 D CA 0.448 54.415 54.000 -0.055 0.000 0.896 53 D CB 0.552 41.321 40.800 -0.051 0.000 1.194 53 D HN 0.400 nan 8.370 nan 0.000 0.429 54 Y N -0.569 119.738 120.300 0.012 0.000 2.605 54 Y HA 0.579 5.119 4.550 -0.017 0.000 0.343 54 Y C -0.315 175.497 175.900 -0.146 0.000 1.036 54 Y CA -1.143 56.879 58.100 -0.129 0.000 1.065 54 Y CB 1.609 39.874 38.460 -0.326 0.000 1.288 54 Y HN -0.001 nan 8.280 nan 0.000 0.481 55 V N 2.368 122.235 119.914 -0.078 0.000 2.483 55 V HA 0.400 4.510 4.120 -0.017 0.000 0.297 55 V C -1.201 174.888 176.094 -0.008 0.000 1.027 55 V CA -1.029 61.271 62.300 -0.000 0.000 0.855 55 V CB 1.224 33.021 31.823 -0.045 0.000 0.995 55 V HN 0.536 nan 8.190 nan 0.000 0.424 56 F N 3.548 123.693 119.950 0.325 0.000 2.411 56 F HA 0.501 5.018 4.527 -0.017 0.000 0.352 56 F C 0.386 176.364 175.800 0.296 0.000 1.123 56 F CA -0.477 57.727 58.000 0.340 0.000 1.044 56 F CB 1.581 40.733 39.000 0.253 0.000 1.135 56 F HN 0.336 nan 8.300 nan 0.000 0.461 57 K N 5.356 126.065 120.400 0.515 0.000 2.234 57 K HA 0.396 4.706 4.320 -0.017 0.000 0.277 57 K C -1.335 175.310 176.600 0.074 0.000 1.038 57 K CA -0.551 55.843 56.287 0.178 0.000 0.888 57 K CB 0.838 33.182 32.500 -0.260 0.000 1.091 57 K HN 0.637 nan 8.250 nan 0.000 0.467 58 L N 5.469 126.701 121.223 0.014 0.000 2.324 58 L HA 0.256 4.586 4.340 -0.017 0.000 0.274 58 L C -0.865 175.942 176.870 -0.105 0.000 1.012 58 L CA -0.448 54.339 54.840 -0.088 0.000 0.859 58 L CB 1.032 43.021 42.059 -0.115 0.000 1.224 58 L HN 0.828 nan 8.230 nan 0.000 0.429 59 D N 4.128 124.448 120.400 -0.133 0.000 2.402 59 D HA -0.088 4.542 4.640 -0.017 0.000 0.268 59 D C 1.044 177.272 176.300 -0.120 0.000 1.294 59 D CA -0.035 53.895 54.000 -0.117 0.000 0.945 59 D CB 0.906 41.637 40.800 -0.114 0.000 1.112 59 D HN 0.507 nan 8.370 nan 0.000 0.517 60 L N 3.598 124.770 121.223 -0.084 0.000 2.456 60 L HA -0.052 4.278 4.340 -0.017 0.000 0.224 60 L C 1.299 178.126 176.870 -0.072 0.000 1.148 60 L CA 0.930 55.722 54.840 -0.079 0.000 0.825 60 L CB -0.677 41.341 42.059 -0.069 0.000 0.937 60 L HN 0.455 nan 8.230 nan 0.000 0.450 61 K N 1.781 122.140 120.400 -0.068 0.000 2.273 61 K HA 0.161 4.471 4.320 -0.017 0.000 0.287 61 K C -0.073 176.499 176.600 -0.047 0.000 1.089 61 K CA -0.424 55.832 56.287 -0.052 0.000 0.909 61 K CB 0.356 32.828 32.500 -0.048 0.000 1.123 61 K HN 0.081 nan 8.250 nan 0.000 0.473 62 K N 5.196 125.578 120.400 -0.031 0.000 2.156 62 K HA 0.382 4.692 4.320 -0.017 0.000 0.271 62 K C -2.286 174.310 176.600 -0.006 0.000 0.995 62 K CA -1.813 54.466 56.287 -0.013 0.000 0.890 62 K CB 0.975 33.481 32.500 0.010 0.000 1.073 62 K HN 0.382 nan 8.250 nan 0.000 0.454 63 P HA -0.049 nan 4.420 nan 0.000 0.262 63 P C -0.193 177.110 177.300 0.006 0.000 1.182 63 P CA 0.209 63.305 63.100 -0.007 0.000 0.761 63 P CB 0.783 32.475 31.700 -0.013 0.000 0.795 64 E N 1.407 121.607 120.200 -0.000 0.000 2.208 64 E HA -0.054 4.285 4.350 -0.017 0.000 0.193 64 E C 0.197 176.810 176.600 0.021 0.000 0.988 64 E CA 1.027 57.432 56.400 0.009 0.000 0.828 64 E CB 0.230 29.930 29.700 -0.001 0.000 0.763 64 E HN 0.413 nan 8.360 nan 0.000 0.478 65 K N 0.788 121.192 120.400 0.007 0.000 2.507 65 K HA 0.325 4.634 4.320 -0.017 0.000 0.251 65 K C -1.137 175.452 176.600 -0.018 0.000 0.943 65 K CA -0.823 55.471 56.287 0.013 0.000 0.794 65 K CB 2.269 34.763 32.500 -0.009 0.000 1.188 65 K HN -0.078 nan 8.250 nan 0.000 0.428 66 L N 1.198 122.406 121.223 -0.025 0.000 2.313 66 L HA 0.595 4.925 4.340 -0.017 0.000 0.283 66 L C -0.014 176.780 176.870 -0.126 0.000 1.013 66 L CA -0.059 54.711 54.840 -0.116 0.000 0.816 66 L CB 1.738 43.657 42.059 -0.232 0.000 1.236 66 L HN 0.681 nan 8.230 nan 0.000 0.419 67 G N 6.110 114.884 108.800 -0.042 0.000 2.355 67 G HA2 0.519 4.468 3.960 -0.017 0.000 0.276 67 G HA3 0.519 4.468 3.960 -0.017 0.000 0.276 67 G C -0.653 174.327 174.900 0.132 0.000 1.198 67 G CA -0.369 44.839 45.100 0.180 0.000 0.876 67 G HN 0.462 nan 8.290 nan 0.000 0.478 68 I N 3.178 123.799 120.570 0.084 0.000 2.382 68 I HA 0.293 4.452 4.170 -0.017 0.000 0.286 68 I C 0.056 176.081 176.117 -0.154 0.000 1.002 68 I CA -0.736 60.521 61.300 -0.071 0.000 1.135 68 I CB 1.466 39.393 38.000 -0.123 0.000 1.288 68 I HN 0.366 nan 8.210 nan 0.000 0.448 69 M N 6.712 126.213 119.600 -0.166 0.000 2.066 69 M HA 0.362 4.831 4.480 -0.017 0.000 0.340 69 M C -0.957 175.309 176.300 -0.057 0.000 1.053 69 M CA -0.921 54.190 55.300 -0.316 0.000 0.983 69 M CB 1.460 33.824 32.600 -0.394 0.000 1.520 69 M HN 0.186 nan 8.290 nan 0.000 0.428 70 L N 5.074 126.235 121.223 -0.102 0.000 2.275 70 L HA 0.498 4.827 4.340 -0.017 0.000 0.288 70 L C -0.189 176.729 176.870 0.081 0.000 1.046 70 L CA -0.189 54.645 54.840 -0.010 0.000 0.805 70 L CB 1.010 43.032 42.059 -0.062 0.000 1.193 70 L HN 0.576 nan 8.230 nan 0.000 0.426 71 I N 3.331 123.923 120.570 0.036 0.000 2.312 71 I HA 0.442 4.601 4.170 -0.017 0.000 0.291 71 I C 1.024 176.882 176.117 -0.433 0.000 1.031 71 I CA -0.089 61.098 61.300 -0.188 0.000 1.293 71 I CB 0.711 38.296 38.000 -0.692 0.000 1.403 71 I HN 0.811 nan 8.210 nan 0.000 0.484 72 G N 4.781 113.391 108.800 -0.316 0.000 2.143 72 G HA2 -0.207 3.743 3.960 -0.017 0.000 0.175 72 G HA3 -0.207 3.743 3.960 -0.017 0.000 0.175 72 G C 0.676 175.475 174.900 -0.169 0.000 1.004 72 G CA -0.174 44.745 45.100 -0.301 0.000 0.671 72 G HN 0.623 nan 8.290 nan 0.000 0.512 73 L N 0.349 121.500 121.223 -0.120 0.000 2.089 73 L HA -0.074 4.255 4.340 -0.017 0.000 0.213 73 L C 2.494 179.315 176.870 -0.082 0.000 1.079 73 L CA 2.533 57.317 54.840 -0.094 0.000 0.758 73 L CB -0.355 41.643 42.059 -0.101 0.000 0.891 73 L HN 0.436 nan 8.230 nan 0.000 0.433 74 G N -1.373 107.377 108.800 -0.083 0.000 2.920 74 G HA2 0.133 4.083 3.960 -0.017 0.000 0.208 74 G HA3 0.133 4.083 3.960 -0.017 0.000 0.208 74 G C 0.714 175.569 174.900 -0.075 0.000 1.159 74 G CA 0.367 45.424 45.100 -0.073 0.000 0.784 74 G HN 0.512 nan 8.290 nan 0.000 0.535 75 G N 0.176 108.925 108.800 -0.085 0.000 2.510 75 G HA2 0.263 4.213 3.960 -0.017 0.000 0.280 75 G HA3 0.263 4.213 3.960 -0.017 0.000 0.280 75 G C 0.801 175.662 174.900 -0.064 0.000 1.386 75 G CA -0.274 44.779 45.100 -0.077 0.000 1.047 75 G HN 0.139 nan 8.290 nan 0.000 0.527 76 N N 0.220 118.888 118.700 -0.055 0.000 2.013 76 N HA -0.092 4.638 4.740 -0.017 0.000 0.195 76 N C 0.633 176.120 175.510 -0.038 0.000 1.051 76 N CA 0.910 53.934 53.050 -0.044 0.000 0.851 76 N CB -0.228 38.238 38.487 -0.034 0.000 1.044 76 N HN 0.369 nan 8.380 nan 0.000 0.422 77 N N 0.227 118.907 118.700 -0.034 0.000 2.497 77 N HA 0.309 5.039 4.740 -0.017 0.000 0.271 77 N C 1.010 176.497 175.510 -0.040 0.000 1.142 77 N CA 0.918 53.953 53.050 -0.025 0.000 0.965 77 N CB 1.418 39.895 38.487 -0.016 0.000 1.077 77 N HN 0.453 nan 8.380 nan 0.000 0.462 78 G N 0.943 109.725 108.800 -0.030 0.000 2.906 78 G HA2 -0.296 3.653 3.960 -0.017 0.000 0.196 78 G HA3 -0.296 3.653 3.960 -0.017 0.000 0.196 78 G C 1.077 175.959 174.900 -0.030 0.000 2.215 78 G CA 0.388 45.465 45.100 -0.037 0.000 1.518 78 G HN 0.523 nan 8.290 nan 0.000 0.495 79 S N 0.258 115.934 115.700 -0.041 0.000 2.368 79 S HA -0.057 4.402 4.470 -0.017 0.000 0.225 79 S C 2.211 176.790 174.600 -0.035 0.000 1.030 79 S CA 2.652 60.828 58.200 -0.040 0.000 0.999 79 S CB -0.735 62.431 63.200 -0.057 0.000 0.844 79 S HN 1.306 nan 8.310 nan 0.000 0.459 80 T N 0.876 115.408 114.554 -0.035 0.000 3.055 80 T HA 0.118 4.457 4.350 -0.017 0.000 0.265 80 T C 1.564 176.255 174.700 -0.015 0.000 1.111 80 T CA 0.747 62.826 62.100 -0.035 0.000 1.118 80 T CB -0.516 68.330 68.868 -0.037 0.000 0.909 80 T HN 0.260 nan 8.240 nan 0.000 0.501 81 L N 1.249 122.472 121.223 -0.000 0.000 2.023 81 L HA 0.160 4.490 4.340 -0.017 0.000 0.205 81 L C 2.511 179.400 176.870 0.032 0.000 1.073 81 L CA 1.623 56.479 54.840 0.026 0.000 0.745 81 L CB -1.009 41.074 42.059 0.040 0.000 0.900 81 L HN 0.140 nan 8.230 nan 0.000 0.435 82 V N 0.580 120.509 119.914 0.024 0.000 2.332 82 V HA -0.286 3.823 4.120 -0.017 0.000 0.248 82 V C 2.866 178.971 176.094 0.019 0.000 1.055 82 V CA 1.600 63.920 62.300 0.032 0.000 1.038 82 V CB -1.659 30.176 31.823 0.020 0.000 0.651 82 V HN 0.609 nan 8.190 nan 0.000 0.450 83 A N 1.011 123.829 122.820 -0.004 0.000 1.877 83 A HA -0.229 4.081 4.320 -0.017 0.000 0.216 83 A C 2.561 180.123 177.584 -0.038 0.000 1.186 83 A CA 2.444 54.468 52.037 -0.020 0.000 0.620 83 A CB -0.861 18.111 19.000 -0.047 0.000 0.822 83 A HN 0.701 nan 8.150 nan 0.000 0.443 84 S N -0.577 115.093 115.700 -0.051 0.000 2.423 84 S HA -0.080 4.380 4.470 -0.017 0.000 0.231 84 S C 1.722 176.255 174.600 -0.112 0.000 1.014 84 S CA 1.264 59.396 58.200 -0.114 0.000 0.965 84 S CB -0.757 62.385 63.200 -0.095 0.000 0.785 84 S HN 0.231 nan 8.310 nan 0.000 0.495 85 V N 2.253 122.160 119.914 -0.013 0.000 2.229 85 V HA -0.110 4.000 4.120 -0.017 0.000 0.243 85 V C 2.595 178.667 176.094 -0.037 0.000 1.042 85 V CA 1.944 64.250 62.300 0.010 0.000 1.000 85 V CB -0.908 30.936 31.823 0.036 0.000 0.637 85 V HN 0.440 nan 8.190 nan 0.000 0.446 86 L N 0.285 121.508 121.223 -0.001 0.000 2.042 86 L HA -0.186 4.144 4.340 -0.017 0.000 0.210 86 L C 2.712 179.595 176.870 0.021 0.000 1.076 86 L CA 1.778 56.644 54.840 0.043 0.000 0.749 86 L CB -0.892 41.246 42.059 0.132 0.000 0.893 86 L HN 0.358 nan 8.230 nan 0.000 0.432 87 A N -0.052 122.762 122.820 -0.011 0.000 1.902 87 A HA -0.208 4.102 4.320 -0.017 0.000 0.217 87 A C 2.169 179.703 177.584 -0.083 0.000 1.181 87 A CA 1.910 53.938 52.037 -0.015 0.000 0.623 87 A CB -0.576 18.410 19.000 -0.024 0.000 0.818 87 A HN 0.455 nan 8.150 nan 0.000 0.443 88 N N -0.370 118.217 118.700 -0.189 0.000 2.106 88 N HA -0.145 4.585 4.740 -0.017 0.000 0.188 88 N C 1.801 177.233 175.510 -0.131 0.000 1.029 88 N CA 1.541 54.456 53.050 -0.226 0.000 0.848 88 N CB -0.303 37.912 38.487 -0.453 0.000 1.007 88 N HN 0.646 nan 8.380 nan 0.000 0.423 89 K N 0.395 120.687 120.400 -0.180 0.000 2.152 89 K HA -0.137 4.173 4.320 -0.017 0.000 0.206 89 K C 0.641 176.990 176.600 -0.418 0.000 1.048 89 K CA 1.294 57.392 56.287 -0.316 0.000 0.933 89 K CB 0.058 32.266 32.500 -0.488 0.000 0.721 89 K HN 0.320 nan 8.250 nan 0.000 0.447 90 H N -0.091 118.975 119.070 -0.008 0.000 2.592 90 H HA 0.181 4.726 4.556 -0.017 0.000 0.279 90 H C -0.350 174.966 175.328 -0.020 0.000 1.089 90 H CA 0.054 56.096 56.048 -0.010 0.000 1.150 90 H CB -0.044 29.713 29.762 -0.008 0.000 1.575 90 H HN 0.335 nan 8.280 nan 0.000 0.547 91 N N 0.603 119.315 118.700 0.021 0.000 2.686 91 N HA -0.183 4.547 4.740 -0.017 0.000 0.249 91 N C 0.284 175.793 175.510 -0.002 0.000 1.082 91 N CA 0.413 53.456 53.050 -0.011 0.000 0.725 91 N CB -0.924 37.555 38.487 -0.012 0.000 1.009 91 N HN 0.098 nan 8.380 nan 0.000 0.545 92 V N 1.206 121.140 119.914 0.035 0.000 2.390 92 V HA 0.029 4.139 4.120 -0.017 0.000 0.260 92 V C 0.822 176.933 176.094 0.029 0.000 1.043 92 V CA -0.310 62.017 62.300 0.044 0.000 1.047 92 V CB -0.022 31.849 31.823 0.079 0.000 1.066 92 V HN 0.207 nan 8.190 nan 0.000 0.481 93 E N 6.810 126.985 120.200 -0.042 0.000 2.392 93 E HA 0.537 4.877 4.350 -0.017 0.000 0.259 93 E C -0.630 175.941 176.600 -0.048 0.000 1.108 93 E CA -0.551 55.749 56.400 -0.165 0.000 0.916 93 E CB 0.871 30.462 29.700 -0.181 0.000 0.989 93 E HN 0.743 nan 8.360 nan 0.000 0.432 94 F N -1.902 118.018 119.950 -0.050 0.000 2.599 94 F HA 0.417 4.934 4.527 -0.017 0.000 0.311 94 F C -0.553 175.228 175.800 -0.030 0.000 1.076 94 F CA -1.490 56.485 58.000 -0.041 0.000 0.937 94 F CB 1.177 40.147 39.000 -0.050 0.000 1.282 94 F HN 0.178 nan 8.300 nan 0.000 0.460 95 Q N 1.597 121.539 119.800 0.236 0.000 2.259 95 Q HA 0.572 4.902 4.340 -0.017 0.000 0.246 95 Q C -0.207 175.923 176.000 0.217 0.000 0.920 95 Q CA -0.056 55.838 55.803 0.151 0.000 0.895 95 Q CB 2.067 30.862 28.738 0.095 0.000 1.220 95 Q HN 1.020 nan 8.270 nan 0.000 0.439 96 T N -3.080 111.561 114.554 0.144 0.000 2.816 96 T HA 0.304 4.643 4.350 -0.017 0.000 0.299 96 T C 0.712 175.457 174.700 0.076 0.000 1.230 96 T CA -0.848 61.331 62.100 0.132 0.000 1.007 96 T CB 1.099 70.066 68.868 0.165 0.000 1.289 96 T HN 0.619 nan 8.240 nan 0.000 0.508 97 K N 0.211 120.648 120.400 0.063 0.000 2.209 97 K HA -0.082 4.228 4.320 -0.017 0.000 0.204 97 K C 0.817 177.438 176.600 0.034 0.000 1.048 97 K CA 1.584 57.896 56.287 0.042 0.000 0.940 97 K CB -0.292 32.229 32.500 0.034 0.000 0.729 97 K HN 0.658 nan 8.250 nan 0.000 0.451 98 E N 0.879 121.102 120.200 0.039 0.000 2.437 98 E HA 0.196 4.536 4.350 -0.017 0.000 0.189 98 E C 0.310 176.918 176.600 0.013 0.000 1.054 98 E CA 0.252 56.668 56.400 0.026 0.000 0.874 98 E CB 0.870 30.587 29.700 0.030 0.000 1.011 98 E HN 0.543 nan 8.360 nan 0.000 0.474 99 G N -0.558 108.251 108.800 0.015 0.000 2.434 99 G HA2 -0.168 3.782 3.960 -0.017 0.000 0.671 99 G HA3 -0.168 3.782 3.960 -0.017 0.000 0.671 99 G C -0.629 174.256 174.900 -0.025 0.000 1.280 99 G CA -0.777 44.319 45.100 -0.006 0.000 0.975 99 G HN 0.046 nan 8.290 nan 0.000 0.510 100 V N 0.829 120.708 119.914 -0.058 0.000 2.637 100 V HA 0.470 4.579 4.120 -0.017 0.000 0.296 100 V C 0.656 176.614 176.094 -0.227 0.000 1.046 100 V CA 0.276 62.505 62.300 -0.119 0.000 1.066 100 V CB 1.159 32.918 31.823 -0.106 0.000 0.968 100 V HN 0.687 nan 8.190 nan 0.000 0.483 101 K N 3.276 123.396 120.400 -0.467 0.000 2.426 101 K HA 0.411 4.720 4.320 -0.017 0.000 0.254 101 K C -0.974 175.096 176.600 -0.884 0.000 0.936 101 K CA -0.906 54.989 56.287 -0.654 0.000 0.801 101 K CB 2.007 34.126 32.500 -0.635 0.000 1.139 101 K HN 0.525 nan 8.250 nan 0.000 0.424 102 Q N 3.446 122.942 119.800 -0.507 0.000 2.304 102 Q HA 0.188 4.518 4.340 -0.017 0.000 0.260 102 Q C -2.037 173.734 176.000 -0.382 0.000 0.965 102 Q CA -1.732 53.838 55.803 -0.389 0.000 0.898 102 Q CB 0.309 28.904 28.738 -0.238 0.000 1.196 102 Q HN 0.424 nan 8.270 nan 0.000 0.402 103 P HA 0.071 nan 4.420 nan 0.000 0.271 103 P C -0.663 176.476 177.300 -0.268 0.000 1.233 103 P CA -0.115 62.892 63.100 -0.156 0.000 0.789 103 P CB 0.797 32.453 31.700 -0.073 0.000 0.951 104 N N -0.966 117.531 118.700 -0.339 0.000 3.449 104 N HA 0.221 4.950 4.740 -0.017 0.000 0.312 104 N C -1.245 174.041 175.510 -0.373 0.000 1.582 104 N CA -0.661 52.183 53.050 -0.343 0.000 0.850 104 N CB 0.152 38.342 38.487 -0.495 0.000 1.822 104 N HN 0.305 nan 8.380 nan 0.000 0.577 105 Y N -1.128 119.191 120.300 0.031 0.000 2.715 105 Y HA 0.461 5.000 4.550 -0.018 0.000 0.255 105 Y C -0.428 175.599 175.900 0.211 0.000 1.139 105 Y CA -0.838 57.304 58.100 0.071 0.000 1.151 105 Y CB 0.295 38.766 38.460 0.019 0.000 1.201 105 Y HN 0.251 nan 8.280 nan 0.000 0.556 106 F N 1.454 121.460 119.950 0.094 0.000 2.623 106 F HA 0.193 4.710 4.527 -0.018 0.000 0.381 106 F C 1.496 177.335 175.800 0.064 0.000 1.081 106 F CA 1.252 59.289 58.000 0.061 0.000 1.293 106 F CB -0.052 38.970 39.000 0.038 0.000 1.006 106 F HN 0.401 nan 8.300 nan 0.000 0.578 107 G N 1.715 110.619 108.800 0.173 0.000 2.176 107 G HA2 -0.208 3.741 3.960 -0.017 0.000 0.232 107 G HA3 -0.208 3.741 3.960 -0.017 0.000 0.232 107 G C 0.173 175.138 174.900 0.108 0.000 0.986 107 G CA 0.100 45.275 45.100 0.125 0.000 0.643 107 G HN 0.884 nan 8.290 nan 0.000 0.522 108 S N 0.000 115.753 115.700 0.087 0.000 2.433 108 S HA 0.632 5.091 4.470 -0.017 0.000 0.310 108 S C 1.435 176.001 174.600 -0.056 0.000 1.097 108 S CA 0.325 58.536 58.200 0.019 0.000 1.103 108 S CB 1.008 64.208 63.200 0.001 0.000 0.992 108 S HN 0.479 nan 8.310 nan 0.000 0.469 109 M N 4.591 124.132 119.600 -0.099 0.000 2.175 109 M HA -0.079 4.391 4.480 -0.017 0.000 0.264 109 M C 1.963 177.917 176.300 -0.577 0.000 1.063 109 M CA 2.358 57.466 55.300 -0.321 0.000 1.119 109 M CB -0.719 31.668 32.600 -0.355 0.000 1.377 109 M HN 0.847 nan 8.290 nan 0.000 0.415 110 T N -2.171 112.143 114.554 -0.399 0.000 2.904 110 T HA -0.094 4.245 4.350 -0.017 0.000 0.267 110 T C 1.645 176.340 174.700 -0.007 0.000 1.059 110 T CA 1.146 63.166 62.100 -0.134 0.000 1.137 110 T CB -0.171 68.676 68.868 -0.034 0.000 0.879 110 T HN 0.359 nan 8.240 nan 0.000 0.467 111 Q N -0.427 119.322 119.800 -0.086 0.000 2.297 111 Q HA 0.317 4.646 4.340 -0.017 0.000 0.203 111 Q C 1.722 177.738 176.000 0.028 0.000 0.931 111 Q CA 0.723 56.497 55.803 -0.049 0.000 0.885 111 Q CB 0.060 28.718 28.738 -0.133 0.000 0.991 111 Q HN 0.696 nan 8.270 nan 0.000 0.498 112 C N -0.743 118.562 119.300 0.008 0.000 3.642 112 C HA 0.402 4.851 4.460 -0.017 0.000 0.305 112 C C 0.736 175.700 174.990 -0.044 0.000 1.492 112 C CA -0.260 58.764 59.018 0.010 0.000 1.809 112 C CB -0.338 27.413 27.740 0.019 0.000 2.639 112 C HN 0.363 nan 8.230 nan 0.000 0.672 113 S N 1.259 116.922 115.700 -0.061 0.000 2.687 113 S HA 0.738 5.198 4.470 -0.017 0.000 0.283 113 S C -0.095 174.534 174.600 0.049 0.000 1.170 113 S CA 0.031 58.195 58.200 -0.059 0.000 1.008 113 S CB 1.310 64.433 63.200 -0.128 0.000 1.026 113 S HN 0.512 nan 8.310 nan 0.000 0.541 114 T N -0.926 113.671 114.554 0.071 0.000 2.841 114 T HA 0.794 5.134 4.350 -0.017 0.000 0.276 114 T C -0.496 174.369 174.700 0.274 0.000 1.003 114 T CA -0.992 61.210 62.100 0.172 0.000 0.995 114 T CB 0.467 69.416 68.868 0.136 0.000 1.260 114 T HN 0.656 nan 8.240 nan 0.000 0.581 115 L N -0.355 121.059 121.223 0.319 0.000 2.415 115 L HA 0.580 4.910 4.340 -0.017 0.000 0.256 115 L C -0.650 176.269 176.870 0.081 0.000 1.010 115 L CA -1.219 53.771 54.840 0.251 0.000 0.826 115 L CB 2.641 44.755 42.059 0.091 0.000 1.405 115 L HN 0.705 nan 8.230 nan 0.000 0.410 116 K N 1.242 121.521 120.400 -0.201 0.000 2.211 116 K HA 0.472 4.782 4.320 -0.017 0.000 0.275 116 K C 0.004 176.451 176.600 -0.254 0.000 1.024 116 K CA -0.354 55.593 56.287 -0.566 0.000 0.887 116 K CB 1.158 33.267 32.500 -0.653 0.000 1.084 116 K HN 0.579 nan 8.250 nan 0.000 0.463 117 L N 2.319 123.413 121.223 -0.214 0.000 2.349 117 L HA 0.340 4.669 4.340 -0.017 0.000 0.200 117 L C 1.163 177.963 176.870 -0.115 0.000 1.064 117 L CA 0.347 55.111 54.840 -0.126 0.000 0.821 117 L CB 0.300 42.306 42.059 -0.088 0.000 1.027 117 L HN 0.855 nan 8.230 nan 0.000 0.476 118 G N -0.500 108.222 108.800 -0.131 0.000 2.570 118 G HA2 0.457 4.406 3.960 -0.017 0.000 0.310 118 G HA3 0.457 4.406 3.960 -0.017 0.000 0.310 118 G C -1.290 173.547 174.900 -0.104 0.000 1.266 118 G CA -0.411 44.628 45.100 -0.101 0.000 0.825 118 G HN 0.020 nan 8.290 nan 0.000 0.483 119 I N -2.008 118.523 120.570 -0.066 0.000 3.775 119 I HA 0.842 5.001 4.170 -0.017 0.000 0.272 119 I C -0.573 175.527 176.117 -0.027 0.000 1.292 119 I CA -0.965 60.306 61.300 -0.048 0.000 1.050 119 I CB 2.024 40.004 38.000 -0.034 0.000 1.422 119 I HN 0.633 nan 8.210 nan 0.000 0.561 120 D N 0.014 120.407 120.400 -0.012 0.000 2.904 120 D HA 0.352 4.982 4.640 -0.017 0.000 0.290 120 D C 0.858 177.160 176.300 0.003 0.000 1.180 120 D CA -0.159 53.840 54.000 -0.003 0.000 1.065 120 D CB 0.966 41.767 40.800 0.003 0.000 1.386 120 D HN 0.603 nan 8.370 nan 0.000 0.599 121 A N -0.441 122.382 122.820 0.006 0.000 2.009 121 A HA -0.231 4.079 4.320 -0.017 0.000 0.222 121 A C 1.304 178.895 177.584 0.011 0.000 1.175 121 A CA 2.143 54.185 52.037 0.009 0.000 0.651 121 A CB -0.676 18.329 19.000 0.009 0.000 0.815 121 A HN 0.548 nan 8.150 nan 0.000 0.459 122 E N -2.637 117.570 120.200 0.011 0.000 2.603 122 E HA 0.406 4.746 4.350 -0.017 0.000 0.211 122 E C 0.967 177.576 176.600 0.014 0.000 0.995 122 E CA 0.594 57.002 56.400 0.014 0.000 0.990 122 E CB 0.511 30.220 29.700 0.015 0.000 1.036 122 E HN 0.681 nan 8.360 nan 0.000 0.475 123 G N 0.837 109.644 108.800 0.011 0.000 2.284 123 G HA2 -0.281 3.668 3.960 -0.017 0.000 0.230 123 G HA3 -0.281 3.668 3.960 -0.017 0.000 0.230 123 G C 0.034 174.939 174.900 0.007 0.000 1.021 123 G CA -0.304 44.802 45.100 0.010 0.000 0.619 123 G HN 0.242 nan 8.290 nan 0.000 0.510 124 N N 3.225 121.933 118.700 0.014 0.000 2.447 124 N HA 0.294 5.024 4.740 -0.017 0.000 0.263 124 N C -0.076 175.441 175.510 0.012 0.000 1.226 124 N CA 0.562 53.625 53.050 0.023 0.000 0.906 124 N CB 0.497 39.004 38.487 0.033 0.000 1.060 124 N HN 0.532 nan 8.380 nan 0.000 0.468 125 D N 0.553 120.957 120.400 0.007 0.000 2.443 125 D HA -0.002 4.628 4.640 -0.017 0.000 0.234 125 D C 0.109 176.387 176.300 -0.036 0.000 1.172 125 D CA 0.183 54.146 54.000 -0.062 0.000 0.878 125 D CB 0.667 41.387 40.800 -0.134 0.000 1.204 125 D HN 0.056 nan 8.370 nan 0.000 0.453 126 V N 1.456 121.295 119.914 -0.124 0.000 2.444 126 V HA 0.220 4.330 4.120 -0.017 0.000 0.294 126 V C -0.816 175.196 176.094 -0.137 0.000 1.022 126 V CA -0.750 61.523 62.300 -0.046 0.000 0.850 126 V CB 0.664 32.467 31.823 -0.035 0.000 0.992 126 V HN 0.380 nan 8.190 nan 0.000 0.426 127 Y N 2.529 122.829 120.300 -0.000 0.000 2.419 127 Y HA 0.805 5.345 4.550 -0.017 0.000 0.328 127 Y C 0.451 176.352 175.900 0.002 0.000 1.162 127 Y CA -0.363 57.738 58.100 0.001 0.000 1.174 127 Y CB 2.067 40.529 38.460 0.004 0.000 1.228 127 Y HN 0.716 nan 8.280 nan 0.000 0.473 128 A N 2.954 125.872 122.820 0.163 0.000 2.515 128 A HA 0.705 5.015 4.320 -0.017 0.000 0.298 128 A C -3.043 174.600 177.584 0.097 0.000 1.059 128 A CA -2.185 49.907 52.037 0.092 0.000 0.698 128 A CB 1.249 20.267 19.000 0.030 0.000 1.289 128 A HN 0.456 nan 8.150 nan 0.000 0.404 129 P HA -0.003 nan 4.420 nan 0.000 0.263 129 P C 0.484 177.841 177.300 0.096 0.000 1.175 129 P CA 0.333 63.487 63.100 0.089 0.000 0.761 129 P CB 0.141 31.878 31.700 0.062 0.000 0.794 130 F N 4.436 124.374 119.950 -0.020 0.000 2.161 130 F HA -0.252 4.265 4.527 -0.017 0.000 0.300 130 F C 1.574 177.329 175.800 -0.075 0.000 1.089 130 F CA 1.989 59.960 58.000 -0.049 0.000 1.282 130 F CB -0.173 38.795 39.000 -0.054 0.000 1.010 130 F HN 0.332 nan 8.300 nan 0.000 0.485 131 N N -0.391 118.372 118.700 0.106 0.000 2.322 131 N HA -0.024 4.706 4.740 -0.017 0.000 0.194 131 N C 1.193 176.685 175.510 -0.031 0.000 1.126 131 N CA 0.729 53.785 53.050 0.010 0.000 0.845 131 N CB -0.837 37.689 38.487 0.064 0.000 0.976 131 N HN 0.328 nan 8.380 nan 0.000 0.475 132 S N 0.083 115.760 115.700 -0.039 0.000 2.371 132 S HA 0.027 4.486 4.470 -0.017 0.000 0.221 132 S C 1.526 176.094 174.600 -0.054 0.000 1.036 132 S CA 0.034 58.216 58.200 -0.030 0.000 0.965 132 S CB -0.508 62.685 63.200 -0.012 0.000 0.845 132 S HN 0.050 nan 8.310 nan 0.000 0.475 133 L N 1.873 123.035 121.223 -0.102 0.000 2.002 133 L HA -0.108 4.222 4.340 -0.017 0.000 0.242 133 L C 1.971 178.810 176.870 -0.052 0.000 1.095 133 L CA 1.745 56.523 54.840 -0.104 0.000 0.834 133 L CB -1.344 40.597 42.059 -0.196 0.000 0.918 133 L HN 0.370 nan 8.230 nan 0.000 0.438 134 L N -1.046 120.153 121.223 -0.040 0.000 2.895 134 L HA 0.244 4.574 4.340 -0.017 0.000 0.168 134 L C -1.978 174.946 176.870 0.091 0.000 1.252 134 L CA -1.141 53.748 54.840 0.081 0.000 1.305 134 L CB -0.517 41.711 42.059 0.282 0.000 2.208 134 L HN 0.244 nan 8.230 nan 0.000 0.503 135 P HA 0.408 nan 4.420 nan 0.000 0.308 135 P C -1.659 175.752 177.300 0.185 0.000 1.497 135 P CA -0.407 62.756 63.100 0.104 0.000 1.101 135 P CB 1.970 33.689 31.700 0.032 0.000 1.095 136 M N 1.770 121.456 119.600 0.143 0.000 2.591 136 M HA 0.449 4.918 4.480 -0.017 0.000 0.306 136 M C -0.225 176.143 176.300 0.113 0.000 1.190 136 M CA -1.395 54.010 55.300 0.174 0.000 0.889 136 M CB 2.515 35.198 32.600 0.139 0.000 1.728 136 M HN -0.096 nan 8.290 nan 0.000 0.458 137 V N 1.866 121.861 119.914 0.134 0.000 2.439 137 V HA 0.113 4.222 4.120 -0.017 0.000 0.271 137 V C 0.646 176.834 176.094 0.157 0.000 1.040 137 V CA -0.207 62.178 62.300 0.142 0.000 1.002 137 V CB 0.671 32.592 31.823 0.162 0.000 1.000 137 V HN 0.980 nan 8.190 nan 0.000 0.477 138 S N 7.930 123.683 115.700 0.088 0.000 2.592 138 S HA 0.295 4.754 4.470 -0.017 0.000 0.271 138 S C -0.804 173.725 174.600 -0.117 0.000 1.326 138 S CA -0.945 57.233 58.200 -0.036 0.000 1.024 138 S CB 1.296 64.463 63.200 -0.054 0.000 0.921 138 S HN 0.637 nan 8.310 nan 0.000 0.527 139 P HA -0.079 nan 4.420 nan 0.000 0.221 139 P C 0.713 177.632 177.300 -0.635 0.000 1.150 139 P CA 1.150 63.476 63.100 -1.290 0.000 0.800 139 P CB -0.318 30.637 31.700 -1.243 0.000 0.787 140 N N -0.018 118.541 118.700 -0.235 0.000 2.443 140 N HA -0.089 4.640 4.740 -0.017 0.000 0.184 140 N C 0.502 176.011 175.510 -0.002 0.000 1.037 140 N CA 0.546 53.566 53.050 -0.050 0.000 0.896 140 N CB -0.189 38.298 38.487 -0.001 0.000 0.959 140 N HN 0.171 nan 8.380 nan 0.000 0.442 141 D N -0.322 120.122 120.400 0.073 0.000 2.463 141 D HA 0.089 4.718 4.640 -0.017 0.000 0.224 141 D C -0.216 176.269 176.300 0.308 0.000 1.174 141 D CA -0.041 54.048 54.000 0.149 0.000 0.829 141 D CB 0.089 40.958 40.800 0.114 0.000 0.993 141 D HN 0.168 nan 8.370 nan 0.000 0.497 142 F N 1.068 121.029 119.950 0.017 0.000 2.380 142 F HA 0.219 4.735 4.527 -0.018 0.000 0.325 142 F C 0.876 176.709 175.800 0.054 0.000 1.136 142 F CA -0.827 57.194 58.000 0.036 0.000 1.171 142 F CB 1.428 40.450 39.000 0.037 0.000 1.230 142 F HN -0.236 nan 8.300 nan 0.000 0.554 143 V N 2.208 122.266 119.914 0.241 0.000 2.488 143 V HA 0.670 4.779 4.120 -0.017 0.000 0.293 143 V C -1.522 174.748 176.094 0.293 0.000 1.027 143 V CA -0.627 61.799 62.300 0.211 0.000 0.862 143 V CB 1.129 33.020 31.823 0.113 0.000 1.008 143 V HN 0.554 nan 8.190 nan 0.000 0.428 144 V N 4.258 124.302 119.914 0.216 0.000 2.680 144 V HA 0.952 5.061 4.120 -0.017 0.000 0.309 144 V C -0.161 175.913 176.094 -0.032 0.000 1.052 144 V CA 0.926 63.282 62.300 0.094 0.000 0.908 144 V CB 2.020 33.891 31.823 0.080 0.000 1.001 144 V HN 1.468 nan 8.190 nan 0.000 0.431 145 S N 3.761 119.269 115.700 -0.321 0.000 3.331 145 S HA 1.043 5.503 4.470 -0.017 0.000 0.316 145 S C -0.115 174.169 174.600 -0.527 0.000 1.104 145 S CA 0.217 58.154 58.200 -0.437 0.000 0.977 145 S CB 1.299 64.078 63.200 -0.703 0.000 1.370 145 S HN 2.515 nan 8.310 nan 0.000 0.731 146 G N -0.604 107.783 108.800 -0.687 0.000 2.369 146 G HA2 0.191 4.141 3.960 -0.017 0.000 0.295 146 G HA3 0.191 4.141 3.960 -0.017 0.000 0.295 146 G C -1.833 172.715 174.900 -0.587 0.000 1.298 146 G CA -0.510 44.148 45.100 -0.736 0.000 0.940 146 G HN 0.613 nan 8.290 nan 0.000 0.536 147 W N -0.368 120.874 121.300 -0.098 0.000 2.762 147 W HA 0.758 5.408 4.660 -0.017 0.000 0.355 147 W C -0.685 175.742 176.519 -0.153 0.000 1.124 147 W CA -0.197 57.107 57.345 -0.068 0.000 1.141 147 W CB 2.227 31.723 29.460 0.061 0.000 1.432 147 W HN 0.672 nan 8.180 nan 0.000 0.586 148 D N 0.176 120.653 120.400 0.128 0.000 2.721 148 D HA 0.055 4.685 4.640 -0.017 0.000 0.221 148 D C 0.268 176.560 176.300 -0.013 0.000 1.208 148 D CA -0.438 53.548 54.000 -0.023 0.000 0.755 148 D CB 1.209 41.976 40.800 -0.055 0.000 1.732 148 D HN 0.386 nan 8.370 nan 0.000 0.490 149 I N 0.168 120.706 120.570 -0.053 0.000 3.241 149 I HA 0.109 4.269 4.170 -0.017 0.000 0.280 149 I C 0.458 176.519 176.117 -0.093 0.000 1.320 149 I CA 0.355 61.616 61.300 -0.066 0.000 1.413 149 I CB -0.169 37.773 38.000 -0.096 0.000 1.060 149 I HN 0.082 nan 8.210 nan 0.000 0.500 150 N N 2.642 121.299 118.700 -0.072 0.000 2.354 150 N HA 0.109 4.839 4.740 -0.017 0.000 0.287 150 N C 0.429 175.911 175.510 -0.046 0.000 1.016 150 N CA -0.428 52.581 53.050 -0.068 0.000 0.871 150 N CB 1.157 39.601 38.487 -0.072 0.000 1.299 150 N HN 0.345 nan 8.380 nan 0.000 0.482 151 N N 2.396 121.073 118.700 -0.038 0.000 2.512 151 N HA -0.079 4.651 4.740 -0.017 0.000 0.183 151 N C 0.490 175.986 175.510 -0.023 0.000 1.073 151 N CA -0.213 52.822 53.050 -0.025 0.000 0.911 151 N CB 0.162 38.638 38.487 -0.018 0.000 0.964 151 N HN 0.386 nan 8.380 nan 0.000 0.447 152 A N 2.550 125.353 122.820 -0.029 0.000 2.587 152 A HA -0.065 4.245 4.320 -0.017 0.000 0.235 152 A C 0.584 178.157 177.584 -0.019 0.000 1.044 152 A CA 0.034 52.058 52.037 -0.023 0.000 0.754 152 A CB 0.022 19.001 19.000 -0.034 0.000 0.968 152 A HN 0.604 nan 8.150 nan 0.000 0.509 153 D N 1.400 121.800 120.400 -0.000 0.000 2.393 153 D HA 0.102 4.732 4.640 -0.017 0.000 0.246 153 D C 0.457 176.760 176.300 0.005 0.000 1.275 153 D CA -0.612 53.392 54.000 0.008 0.000 0.979 153 D CB 0.422 41.241 40.800 0.032 0.000 1.101 153 D HN 0.228 nan 8.370 nan 0.000 0.505 154 L N -0.352 120.880 121.223 0.014 0.000 2.478 154 L HA -0.061 4.269 4.340 -0.017 0.000 0.223 154 L C 1.854 178.735 176.870 0.019 0.000 1.140 154 L CA 0.618 55.460 54.840 0.003 0.000 0.842 154 L CB -1.481 40.579 42.059 0.001 0.000 0.953 154 L HN 0.495 nan 8.230 nan 0.000 0.452 155 Y N 0.839 121.116 120.300 -0.038 0.000 2.184 155 Y HA -0.174 4.367 4.550 -0.016 0.000 0.290 155 Y C 2.243 178.120 175.900 -0.039 0.000 1.129 155 Y CA 1.657 59.731 58.100 -0.044 0.000 1.144 155 Y CB -0.021 38.414 38.460 -0.041 0.000 0.995 155 Y HN 0.347 nan 8.280 nan 0.000 0.513 156 E N 0.386 120.479 120.200 -0.178 0.000 2.051 156 E HA -0.171 4.168 4.350 -0.017 0.000 0.192 156 E C 2.429 178.911 176.600 -0.197 0.000 0.991 156 E CA 1.044 57.309 56.400 -0.225 0.000 0.799 156 E CB -0.472 29.188 29.700 -0.067 0.000 0.748 156 E HN 0.509 nan 8.360 nan 0.000 0.449 157 A N 2.132 124.877 122.820 -0.126 0.000 1.873 157 A HA -0.259 4.051 4.320 -0.017 0.000 0.218 157 A C 2.258 179.765 177.584 -0.129 0.000 1.193 157 A CA 1.996 53.971 52.037 -0.104 0.000 0.629 157 A CB -0.731 18.224 19.000 -0.076 0.000 0.826 157 A HN 0.317 nan 8.150 nan 0.000 0.447 158 M N -0.997 118.514 119.600 -0.148 0.000 2.202 158 M HA -0.258 4.212 4.480 -0.017 0.000 0.262 158 M C 2.223 178.404 176.300 -0.198 0.000 1.063 158 M CA 2.010 57.218 55.300 -0.153 0.000 1.097 158 M CB -0.221 32.294 32.600 -0.141 0.000 1.382 158 M HN 0.571 nan 8.290 nan 0.000 0.413 159 Q N -0.165 119.461 119.800 -0.291 0.000 2.046 159 Q HA -0.149 4.181 4.340 -0.017 0.000 0.200 159 Q C 2.076 177.988 176.000 -0.146 0.000 0.975 159 Q CA 1.551 57.190 55.803 -0.273 0.000 0.836 159 Q CB 0.015 28.518 28.738 -0.391 0.000 0.896 159 Q HN 0.603 nan 8.270 nan 0.000 0.428 160 R N 0.410 120.833 120.500 -0.128 0.000 2.126 160 R HA -0.038 4.292 4.340 -0.017 0.000 0.224 160 R C 1.070 177.327 176.300 -0.071 0.000 1.128 160 R CA 1.068 57.118 56.100 -0.083 0.000 0.895 160 R CB -0.627 29.628 30.300 -0.075 0.000 0.817 160 R HN 0.016 nan 8.270 nan 0.000 0.435 161 S N 2.851 118.508 115.700 -0.072 0.000 2.945 161 S HA -0.054 4.406 4.470 -0.017 0.000 0.344 161 S C 0.106 174.669 174.600 -0.060 0.000 1.066 161 S CA 0.257 58.421 58.200 -0.060 0.000 1.721 161 S CB -0.217 62.946 63.200 -0.062 0.000 1.330 161 S HN 0.244 nan 8.310 nan 0.000 0.623 162 Q N 1.466 121.239 119.800 -0.045 0.000 2.800 162 Q HA 0.042 4.372 4.340 -0.017 0.000 0.261 162 Q C 1.509 177.491 176.000 -0.031 0.000 1.093 162 Q CA -0.140 55.642 55.803 -0.036 0.000 0.943 162 Q CB -0.424 28.302 28.738 -0.020 0.000 1.591 162 Q HN 0.762 nan 8.270 nan 0.000 0.429 163 V N -2.388 117.499 119.914 -0.045 0.000 2.575 163 V HA 0.064 4.174 4.120 -0.017 0.000 0.242 163 V C 0.630 176.686 176.094 -0.064 0.000 1.045 163 V CA 0.334 62.608 62.300 -0.042 0.000 1.065 163 V CB 0.208 32.008 31.823 -0.039 0.000 0.717 163 V HN 0.253 nan 8.190 nan 0.000 0.467 164 L N 1.784 122.951 121.223 -0.093 0.000 2.418 164 L HA 0.475 4.804 4.340 -0.017 0.000 0.265 164 L C 0.722 177.506 176.870 -0.143 0.000 1.143 164 L CA 0.092 54.843 54.840 -0.148 0.000 0.809 164 L CB 0.416 42.365 42.059 -0.183 0.000 1.124 164 L HN 0.417 nan 8.230 nan 0.000 0.456 165 E N 0.649 120.720 120.200 -0.215 0.000 2.467 165 E HA -0.180 4.160 4.350 -0.017 0.000 0.264 165 E C 0.448 176.990 176.600 -0.098 0.000 1.020 165 E CA 0.399 56.709 56.400 -0.149 0.000 0.945 165 E CB 0.604 30.160 29.700 -0.240 0.000 0.942 165 E HN 0.455 nan 8.360 nan 0.000 0.449 166 Y N 2.892 123.141 120.300 -0.085 0.000 2.145 166 Y HA -0.268 4.271 4.550 -0.018 0.000 0.286 166 Y C 1.992 177.873 175.900 -0.030 0.000 1.145 166 Y CA 2.383 60.453 58.100 -0.048 0.000 1.148 166 Y CB 0.045 38.492 38.460 -0.021 0.000 0.981 166 Y HN 0.622 nan 8.280 nan 0.000 0.507 167 D N 0.006 120.384 120.400 -0.036 0.000 2.117 167 D HA -0.197 4.433 4.640 -0.017 0.000 0.197 167 D C 2.287 178.502 176.300 -0.142 0.000 0.987 167 D CA 1.128 55.084 54.000 -0.073 0.000 0.829 167 D CB -0.338 40.509 40.800 0.078 0.000 0.961 167 D HN 0.416 nan 8.370 nan 0.000 0.460 168 L N 0.683 121.787 121.223 -0.198 0.000 2.131 168 L HA -0.143 4.186 4.340 -0.017 0.000 0.210 168 L C 2.131 178.887 176.870 -0.189 0.000 1.092 168 L CA 1.454 56.147 54.840 -0.245 0.000 0.759 168 L CB -0.615 41.044 42.059 -0.666 0.000 0.903 168 L HN 0.184 nan 8.230 nan 0.000 0.435 169 Q N -1.174 118.492 119.800 -0.224 0.000 2.297 169 Q HA -0.182 4.147 4.340 -0.017 0.000 0.204 169 Q C 1.910 177.878 176.000 -0.052 0.000 0.962 169 Q CA 0.933 56.653 55.803 -0.138 0.000 0.879 169 Q CB 0.191 28.814 28.738 -0.192 0.000 0.947 169 Q HN 0.527 nan 8.270 nan 0.000 0.462 170 Q N -0.089 119.589 119.800 -0.204 0.000 2.302 170 Q HA 0.023 4.353 4.340 -0.017 0.000 0.202 170 Q C 1.555 177.491 176.000 -0.108 0.000 0.936 170 Q CA 0.789 56.490 55.803 -0.171 0.000 0.886 170 Q CB 0.187 28.763 28.738 -0.270 0.000 0.986 170 Q HN 0.320 nan 8.270 nan 0.000 0.487 171 R N -0.092 120.363 120.500 -0.075 0.000 2.275 171 R HA 0.155 4.485 4.340 -0.017 0.000 0.199 171 R C 1.506 177.784 176.300 -0.036 0.000 0.989 171 R CA 0.381 56.457 56.100 -0.040 0.000 1.016 171 R CB 0.273 30.576 30.300 0.004 0.000 0.918 171 R HN 0.162 nan 8.270 nan 0.000 0.473 172 L N 0.026 121.231 121.223 -0.030 0.000 2.693 172 L HA 0.146 4.475 4.340 -0.017 0.000 0.235 172 L C 2.090 178.958 176.870 -0.003 0.000 1.127 172 L CA 0.011 54.848 54.840 -0.005 0.000 0.914 172 L CB 0.092 42.158 42.059 0.010 0.000 1.193 172 L HN 0.032 nan 8.230 nan 0.000 0.502 173 K N 1.488 121.842 120.400 -0.077 0.000 2.057 173 K HA -0.175 4.134 4.320 -0.017 0.000 0.207 173 K C 2.117 178.556 176.600 -0.269 0.000 1.049 173 K CA 1.503 57.607 56.287 -0.306 0.000 0.931 173 K CB 0.042 32.101 32.500 -0.735 0.000 0.714 173 K HN 0.265 nan 8.250 nan 0.000 0.440 174 A N 1.628 124.335 122.820 -0.188 0.000 1.883 174 A HA -0.197 4.113 4.320 -0.017 0.000 0.217 174 A C 1.928 179.462 177.584 -0.084 0.000 1.186 174 A CA 1.870 53.825 52.037 -0.137 0.000 0.624 174 A CB -0.380 18.554 19.000 -0.110 0.000 0.822 174 A HN 0.341 nan 8.150 nan 0.000 0.444 175 K N -0.931 119.435 120.400 -0.056 0.000 2.062 175 K HA 0.052 4.361 4.320 -0.017 0.000 0.205 175 K C 2.051 178.655 176.600 0.005 0.000 1.051 175 K CA 1.323 57.597 56.287 -0.022 0.000 0.941 175 K CB -0.246 32.251 32.500 -0.006 0.000 0.719 175 K HN 0.447 nan 8.250 nan 0.000 0.440 176 M N 0.776 120.391 119.600 0.025 0.000 2.319 176 M HA -0.060 4.410 4.480 -0.017 0.000 0.265 176 M C 2.009 178.350 176.300 0.069 0.000 1.068 176 M CA 1.107 56.443 55.300 0.059 0.000 1.118 176 M CB -0.341 32.318 32.600 0.098 0.000 1.395 176 M HN 0.021 nan 8.290 nan 0.000 0.435 177 S N 1.526 117.254 115.700 0.047 0.000 2.382 177 S HA -0.062 4.397 4.470 -0.017 0.000 0.228 177 S C 1.895 176.505 174.600 0.017 0.000 1.027 177 S CA 1.071 59.296 58.200 0.040 0.000 0.991 177 S CB -0.452 62.723 63.200 -0.042 0.000 0.823 177 S HN 0.459 nan 8.310 nan 0.000 0.469 178 L N 1.373 122.597 121.223 0.001 0.000 2.353 178 L HA -0.010 4.320 4.340 -0.017 0.000 0.220 178 L C 0.229 177.102 176.870 0.005 0.000 1.133 178 L CA 0.325 55.165 54.840 -0.001 0.000 0.798 178 L CB -0.730 41.327 42.059 -0.004 0.000 0.922 178 L HN 0.106 nan 8.230 nan 0.000 0.445 179 V N 0.743 120.664 119.914 0.011 0.000 2.383 179 V HA 0.247 4.357 4.120 -0.017 0.000 0.275 179 V C -0.081 176.008 176.094 -0.008 0.000 1.036 179 V CA -0.510 61.791 62.300 0.001 0.000 0.889 179 V CB 1.090 32.915 31.823 0.004 0.000 0.985 179 V HN 0.166 nan 8.190 nan 0.000 0.459 180 K N 5.325 125.712 120.400 -0.022 0.000 2.443 180 K HA 0.560 4.870 4.320 -0.017 0.000 0.252 180 K C -2.777 173.791 176.600 -0.053 0.000 0.933 180 K CA -1.698 54.572 56.287 -0.028 0.000 0.792 180 K CB 2.312 34.802 32.500 -0.017 0.000 1.185 180 K HN 0.388 nan 8.250 nan 0.000 0.425 181 P HA 0.026 nan 4.420 nan 0.000 0.269 181 P C -0.573 176.691 177.300 -0.060 0.000 1.217 181 P CA -0.191 62.863 63.100 -0.077 0.000 0.783 181 P CB 0.526 32.198 31.700 -0.047 0.000 0.898 182 L N 3.029 124.199 121.223 -0.089 0.000 2.456 182 L HA 0.375 4.705 4.340 -0.017 0.000 0.257 182 L C -1.882 175.054 176.870 0.111 0.000 1.162 182 L CA -2.164 52.660 54.840 -0.027 0.000 0.808 182 L CB 0.317 42.292 42.059 -0.140 0.000 1.136 182 L HN 0.261 nan 8.230 nan 0.000 0.466 183 P HA 0.038 nan 4.420 nan 0.000 0.271 183 P C -0.653 176.786 177.300 0.232 0.000 1.216 183 P CA -0.032 63.143 63.100 0.126 0.000 0.776 183 P CB 1.567 33.316 31.700 0.082 0.000 0.881 184 S N 2.275 118.078 115.700 0.172 0.000 2.677 184 S HA 0.574 5.034 4.470 -0.017 0.000 0.290 184 S C -0.118 174.523 174.600 0.069 0.000 1.124 184 S CA -0.911 57.404 58.200 0.191 0.000 1.017 184 S CB 0.315 63.595 63.200 0.132 0.000 1.215 184 S HN 0.298 nan 8.310 nan 0.000 0.524 185 I N 2.060 122.663 120.570 0.055 0.000 2.362 185 I HA 0.330 4.490 4.170 -0.017 0.000 0.289 185 I C -1.519 174.501 176.117 -0.163 0.000 0.994 185 I CA -0.514 60.687 61.300 -0.164 0.000 1.158 185 I CB 1.312 39.141 38.000 -0.285 0.000 1.315 185 I HN 0.560 nan 8.210 nan 0.000 0.451 186 Y N 7.432 127.560 120.300 -0.287 0.000 2.345 186 Y HA 0.410 4.949 4.550 -0.018 0.000 0.331 186 Y C -1.295 174.636 175.900 0.051 0.000 0.959 186 Y CA -0.816 57.204 58.100 -0.133 0.000 1.204 186 Y CB 0.839 39.284 38.460 -0.025 0.000 1.135 186 Y HN 0.370 nan 8.280 nan 0.000 0.477 187 Y N 8.800 128.857 120.300 -0.405 0.000 2.842 187 Y HA 0.227 4.766 4.550 -0.019 0.000 0.334 187 Y C -1.514 174.143 175.900 -0.406 0.000 1.019 187 Y CA -2.487 55.478 58.100 -0.224 0.000 1.258 187 Y CB 0.886 39.383 38.460 0.061 0.000 1.106 187 Y HN 0.566 nan 8.280 nan 0.000 0.545 188 P HA -0.276 nan 4.420 nan 0.000 0.220 188 P C 0.529 177.785 177.300 -0.073 0.000 1.155 188 P CA 1.761 64.634 63.100 -0.378 0.000 0.880 188 P CB 0.464 32.151 31.700 -0.021 0.000 0.790 189 D N -1.365 119.019 120.400 -0.026 0.000 2.264 189 D HA -0.085 4.545 4.640 -0.017 0.000 0.208 189 D C 1.808 178.027 176.300 -0.135 0.000 0.966 189 D CA 0.775 54.721 54.000 -0.090 0.000 0.864 189 D CB -0.822 39.874 40.800 -0.175 0.000 0.933 189 D HN 0.267 nan 8.370 nan 0.000 0.499 190 F N 0.711 120.656 119.950 -0.008 0.000 2.456 190 F HA 0.117 4.634 4.527 -0.016 0.000 0.298 190 F C 1.390 177.214 175.800 0.040 0.000 1.104 190 F CA 0.101 58.119 58.000 0.030 0.000 1.435 190 F CB 0.060 39.102 39.000 0.069 0.000 1.078 190 F HN -0.170 nan 8.300 nan 0.000 0.546 191 I N 1.254 121.930 120.570 0.177 0.000 2.453 191 I HA -0.052 4.108 4.170 -0.017 0.000 0.300 191 I C 1.368 177.555 176.117 0.116 0.000 1.159 191 I CA -0.141 61.254 61.300 0.159 0.000 1.379 191 I CB -0.075 38.024 38.000 0.165 0.000 1.460 191 I HN 0.109 nan 8.210 nan 0.000 0.601 192 A N 6.054 128.947 122.820 0.121 0.000 1.824 192 A HA 0.234 4.544 4.320 -0.017 0.000 0.215 192 A C 1.123 178.752 177.584 0.075 0.000 1.209 192 A CA 1.654 53.740 52.037 0.083 0.000 0.614 192 A CB -0.046 19.012 19.000 0.097 0.000 0.852 192 A HN 0.707 nan 8.150 nan 0.000 0.447 193 A N -4.195 118.679 122.820 0.090 0.000 2.529 193 A HA 0.578 4.888 4.320 -0.017 0.000 0.296 193 A C 0.180 177.814 177.584 0.084 0.000 1.205 193 A CA 0.156 52.236 52.037 0.072 0.000 0.671 193 A CB 0.452 19.481 19.000 0.048 0.000 1.301 193 A HN 0.620 nan 8.150 nan 0.000 0.450 194 N N -1.488 117.247 118.700 0.058 0.000 2.999 194 N HA -0.127 4.603 4.740 -0.017 0.000 0.242 194 N C -0.311 175.221 175.510 0.037 0.000 1.016 194 N CA 1.263 54.343 53.050 0.049 0.000 0.894 194 N CB -0.531 37.998 38.487 0.072 0.000 1.113 194 N HN 0.771 nan 8.380 nan 0.000 0.555 195 Q N 1.432 121.259 119.800 0.044 0.000 2.466 195 Q HA 0.329 4.659 4.340 -0.017 0.000 0.242 195 Q C 0.000 176.008 176.000 0.013 0.000 1.046 195 Q CA -0.144 55.679 55.803 0.034 0.000 0.841 195 Q CB 0.685 29.469 28.738 0.076 0.000 1.193 195 Q HN -0.005 nan 8.270 nan 0.000 0.508 196 D N 1.958 122.353 120.400 -0.008 0.000 2.348 196 D HA 0.024 4.653 4.640 -0.017 0.000 0.211 196 D C -0.372 175.913 176.300 -0.024 0.000 0.998 196 D CA 0.599 54.589 54.000 -0.016 0.000 0.873 196 D CB 0.596 41.381 40.800 -0.025 0.000 0.925 196 D HN 0.497 nan 8.370 nan 0.000 0.524 197 E N 0.773 120.954 120.200 -0.031 0.000 2.212 197 E HA 0.334 4.674 4.350 -0.017 0.000 0.268 197 E C 0.110 176.674 176.600 -0.060 0.000 0.902 197 E CA -0.839 55.534 56.400 -0.045 0.000 0.779 197 E CB 2.001 31.668 29.700 -0.055 0.000 1.172 197 E HN -0.184 nan 8.360 nan 0.000 0.409 198 R N 0.614 121.074 120.500 -0.068 0.000 2.694 198 R HA 0.312 4.642 4.340 -0.017 0.000 0.268 198 R C -0.372 175.835 176.300 -0.155 0.000 1.061 198 R CA -0.359 55.682 56.100 -0.098 0.000 1.133 198 R CB 0.439 30.694 30.300 -0.076 0.000 1.020 198 R HN 0.599 nan 8.270 nan 0.000 0.475 199 A N 3.432 126.096 122.820 -0.259 0.000 2.366 199 A HA 0.215 4.525 4.320 -0.017 0.000 0.322 199 A C 0.264 177.705 177.584 -0.239 0.000 1.397 199 A CA -0.544 51.276 52.037 -0.360 0.000 0.984 199 A CB -0.312 18.166 19.000 -0.869 0.000 1.149 199 A HN 0.729 nan 8.150 nan 0.000 0.540 200 N N 1.089 119.701 118.700 -0.148 0.000 2.299 200 N HA 0.087 4.816 4.740 -0.017 0.000 0.246 200 N C -0.797 174.678 175.510 -0.059 0.000 1.254 200 N CA -0.313 52.684 53.050 -0.089 0.000 0.879 200 N CB 0.210 38.659 38.487 -0.063 0.000 1.214 200 N HN 0.322 nan 8.380 nan 0.000 0.510 201 N N 0.496 119.157 118.700 -0.065 0.000 2.750 201 N HA 0.300 5.029 4.740 -0.017 0.000 0.253 201 N C -1.839 173.666 175.510 -0.008 0.000 1.408 201 N CA -0.178 52.857 53.050 -0.025 0.000 0.780 201 N CB 0.276 38.754 38.487 -0.016 0.000 1.191 201 N HN 0.204 nan 8.380 nan 0.000 0.511 202 C N 1.671 120.971 119.300 -0.000 0.000 2.563 202 C HA 0.482 4.932 4.460 -0.017 0.000 0.314 202 C C 2.206 177.206 174.990 0.018 0.000 1.199 202 C CA -1.015 58.014 59.018 0.018 0.000 1.564 202 C CB 0.542 28.307 27.740 0.042 0.000 2.173 202 C HN 0.677 nan 8.230 nan 0.000 0.485 203 I N 0.684 121.252 120.570 -0.003 0.000 2.716 203 I HA 0.018 4.177 4.170 -0.017 0.000 0.259 203 I C 1.309 177.416 176.117 -0.017 0.000 1.172 203 I CA 0.899 62.201 61.300 0.005 0.000 1.478 203 I CB -0.390 37.616 38.000 0.011 0.000 1.104 203 I HN 0.754 nan 8.210 nan 0.000 0.439 204 N N 3.727 122.340 118.700 -0.144 0.000 3.115 204 N HA 0.122 4.851 4.740 -0.017 0.000 0.305 204 N C -0.380 175.171 175.510 0.068 0.000 1.305 204 N CA 0.111 53.057 53.050 -0.173 0.000 1.154 204 N CB -0.241 37.943 38.487 -0.504 0.000 1.454 204 N HN 0.484 nan 8.380 nan 0.000 0.551 205 L N 0.986 122.263 121.223 0.090 0.000 2.312 205 L HA 0.219 4.549 4.340 -0.017 0.000 0.281 205 L C 0.519 177.456 176.870 0.113 0.000 1.070 205 L CA -1.048 53.849 54.840 0.094 0.000 0.805 205 L CB 0.749 42.849 42.059 0.069 0.000 1.174 205 L HN 0.196 nan 8.230 nan 0.000 0.434 206 D N 1.709 122.172 120.400 0.105 0.000 2.356 206 D HA -0.063 4.567 4.640 -0.017 0.000 0.258 206 D C 0.684 177.028 176.300 0.074 0.000 1.279 206 D CA -0.493 53.565 54.000 0.096 0.000 1.016 206 D CB 0.332 41.182 40.800 0.083 0.000 1.107 206 D HN 0.548 nan 8.370 nan 0.000 0.544 207 E N -0.979 119.258 120.200 0.062 0.000 2.381 207 E HA -0.089 4.251 4.350 -0.017 0.000 0.198 207 E C 0.046 176.672 176.600 0.043 0.000 1.204 207 E CA 0.310 56.739 56.400 0.050 0.000 0.998 207 E CB -0.209 29.517 29.700 0.042 0.000 1.080 207 E HN 0.266 nan 8.360 nan 0.000 0.481 208 K N -0.956 119.472 120.400 0.046 0.000 2.618 208 K HA 0.210 4.519 4.320 -0.017 0.000 0.205 208 K C 0.672 177.296 176.600 0.041 0.000 1.445 208 K CA 0.511 56.822 56.287 0.040 0.000 1.034 208 K CB 0.825 33.348 32.500 0.037 0.000 1.209 208 K HN 0.207 nan 8.250 nan 0.000 0.627 209 G N 1.122 109.950 108.800 0.047 0.000 2.159 209 G HA2 -0.292 3.658 3.960 -0.017 0.000 0.256 209 G HA3 -0.292 3.658 3.960 -0.017 0.000 0.256 209 G C -0.680 174.249 174.900 0.049 0.000 0.977 209 G CA 0.259 45.386 45.100 0.045 0.000 0.652 209 G HN 0.376 nan 8.290 nan 0.000 0.531 210 N N -0.101 118.634 118.700 0.058 0.000 2.342 210 N HA 0.536 5.266 4.740 -0.017 0.000 0.293 210 N C 0.166 175.730 175.510 0.089 0.000 1.026 210 N CA -0.312 52.777 53.050 0.065 0.000 0.857 210 N CB 2.290 40.812 38.487 0.058 0.000 1.256 210 N HN 0.856 nan 8.380 nan 0.000 0.484 211 V N 0.021 119.999 119.914 0.106 0.000 2.800 211 V HA 0.039 4.148 4.120 -0.017 0.000 0.299 211 V C 0.157 176.342 176.094 0.152 0.000 1.151 211 V CA -0.054 62.336 62.300 0.150 0.000 1.297 211 V CB -1.532 30.421 31.823 0.218 0.000 0.835 211 V HN 0.808 nan 8.190 nan 0.000 0.484 212 T N 1.443 116.097 114.554 0.166 0.000 2.926 212 T HA 0.559 4.899 4.350 -0.017 0.000 0.289 212 T C 0.474 175.297 174.700 0.206 0.000 1.054 212 T CA 0.060 62.258 62.100 0.162 0.000 1.015 212 T CB 1.809 70.775 68.868 0.164 0.000 1.167 212 T HN 0.727 nan 8.240 nan 0.000 0.526 213 T N -0.783 113.840 114.554 0.115 0.000 3.044 213 T HA 0.229 4.569 4.350 -0.017 0.000 0.260 213 T C 0.573 175.288 174.700 0.025 0.000 1.019 213 T CA -0.417 61.663 62.100 -0.033 0.000 0.921 213 T CB -0.186 68.578 68.868 -0.174 0.000 1.053 213 T HN 0.557 nan 8.240 nan 0.000 0.533 214 R N 0.261 120.829 120.500 0.113 0.000 2.410 214 R HA 0.491 4.821 4.340 -0.017 0.000 0.288 214 R C 0.550 176.906 176.300 0.093 0.000 1.051 214 R CA 0.818 56.966 56.100 0.079 0.000 1.021 214 R CB 0.370 30.706 30.300 0.060 0.000 1.032 214 R HN 0.257 nan 8.270 nan 0.000 0.481 215 G N 3.405 112.186 108.800 -0.032 0.000 2.303 215 G HA2 -0.225 3.725 3.960 -0.017 0.000 0.260 215 G HA3 -0.225 3.725 3.960 -0.017 0.000 0.260 215 G C 0.431 174.932 174.900 -0.665 0.000 1.106 215 G CA 0.228 45.207 45.100 -0.201 0.000 0.900 215 G HN 0.745 nan 8.290 nan 0.000 0.495 216 K N -1.008 119.227 120.400 -0.275 0.000 2.097 216 K HA -0.072 4.238 4.320 -0.017 0.000 0.205 216 K C 2.026 178.563 176.600 -0.104 0.000 1.050 216 K CA 1.187 57.405 56.287 -0.115 0.000 0.938 216 K CB -0.054 32.537 32.500 0.152 0.000 0.718 216 K HN 0.637 nan 8.250 nan 0.000 0.442 217 W N 2.698 123.893 121.300 -0.176 0.000 2.363 217 W HA -0.212 4.437 4.660 -0.018 0.000 0.296 217 W C 1.921 178.362 176.519 -0.129 0.000 1.212 217 W CA 2.232 59.509 57.345 -0.115 0.000 1.260 217 W CB -0.125 29.286 29.460 -0.081 0.000 1.131 217 W HN 0.188 nan 8.180 nan 0.000 0.530 218 T N -2.278 112.206 114.554 -0.117 0.000 2.951 218 T HA -0.205 4.134 4.350 -0.017 0.000 0.268 218 T C 1.525 176.152 174.700 -0.121 0.000 1.073 218 T CA 1.529 63.554 62.100 -0.125 0.000 1.134 218 T CB -0.711 68.120 68.868 -0.062 0.000 0.884 218 T HN 0.119 nan 8.240 nan 0.000 0.479 219 H N 0.882 119.907 119.070 -0.075 0.000 2.395 219 H HA 0.176 4.722 4.556 -0.017 0.000 0.299 219 H C 2.384 177.551 175.328 -0.268 0.000 1.070 219 H CA 0.920 56.892 56.048 -0.126 0.000 1.356 219 H CB -0.691 29.032 29.762 -0.065 0.000 1.401 219 H HN 0.235 nan 8.280 nan 0.000 0.524 220 L N 1.302 122.381 121.223 -0.240 0.000 2.083 220 L HA -0.185 4.145 4.340 -0.017 0.000 0.209 220 L C 1.736 178.343 176.870 -0.438 0.000 1.083 220 L CA 1.656 56.240 54.840 -0.426 0.000 0.752 220 L CB -0.572 41.108 42.059 -0.631 0.000 0.899 220 L HN 0.277 nan 8.230 nan 0.000 0.433 221 Q N -0.939 118.597 119.800 -0.440 0.000 2.119 221 Q HA -0.171 4.158 4.340 -0.017 0.000 0.201 221 Q C 2.245 178.154 176.000 -0.152 0.000 0.972 221 Q CA 0.946 56.566 55.803 -0.305 0.000 0.847 221 Q CB -0.097 28.493 28.738 -0.246 0.000 0.903 221 Q HN 0.351 nan 8.270 nan 0.000 0.433 222 R N 0.794 121.231 120.500 -0.105 0.000 2.120 222 R HA -0.105 4.225 4.340 -0.017 0.000 0.234 222 R C 1.977 178.272 176.300 -0.009 0.000 1.123 222 R CA 0.931 57.014 56.100 -0.028 0.000 0.975 222 R CB -0.151 30.155 30.300 0.010 0.000 0.866 222 R HN 0.293 nan 8.270 nan 0.000 0.446 223 I N 0.521 121.029 120.570 -0.102 0.000 2.394 223 I HA -0.237 3.922 4.170 -0.017 0.000 0.251 223 I C 2.185 178.331 176.117 0.048 0.000 1.136 223 I CA 1.214 62.474 61.300 -0.068 0.000 1.425 223 I CB -0.775 36.966 38.000 -0.432 0.000 1.079 223 I HN 0.151 nan 8.210 nan 0.000 0.425 224 R N 0.075 120.552 120.500 -0.039 0.000 2.055 224 R HA -0.054 4.275 4.340 -0.017 0.000 0.226 224 R C 2.426 178.748 176.300 0.036 0.000 1.135 224 R CA 0.475 56.572 56.100 -0.005 0.000 0.959 224 R CB -0.414 29.845 30.300 -0.069 0.000 0.854 224 R HN 0.160 nan 8.270 nan 0.000 0.431 225 R N 1.616 122.126 120.500 0.017 0.000 2.113 225 R HA -0.195 4.135 4.340 -0.017 0.000 0.244 225 R C 1.289 177.630 176.300 0.068 0.000 1.142 225 R CA 2.038 58.158 56.100 0.035 0.000 0.953 225 R CB -0.612 29.703 30.300 0.025 0.000 0.860 225 R HN 0.251 nan 8.270 nan 0.000 0.438 226 D N 0.343 120.804 120.400 0.101 0.000 2.123 226 D HA -0.166 4.464 4.640 -0.017 0.000 0.196 226 D C 2.070 178.449 176.300 0.131 0.000 0.992 226 D CA 1.470 55.547 54.000 0.127 0.000 0.833 226 D CB -0.250 40.707 40.800 0.261 0.000 0.954 226 D HN 0.351 nan 8.370 nan 0.000 0.455 227 I N 0.823 121.499 120.570 0.177 0.000 2.202 227 I HA -0.278 3.881 4.170 -0.017 0.000 0.242 227 I C 2.497 178.714 176.117 0.166 0.000 1.091 227 I CA 1.002 62.418 61.300 0.193 0.000 1.368 227 I CB -0.262 37.858 38.000 0.199 0.000 1.058 227 I HN -0.016 nan 8.210 nan 0.000 0.410 228 Q N 0.580 120.445 119.800 0.107 0.000 2.030 228 Q HA -0.264 4.066 4.340 -0.017 0.000 0.204 228 Q C 1.994 178.033 176.000 0.066 0.000 0.986 228 Q CA 2.197 58.043 55.803 0.070 0.000 0.843 228 Q CB -0.401 28.364 28.738 0.045 0.000 0.904 228 Q HN 0.440 nan 8.270 nan 0.000 0.420 229 N N 0.125 118.870 118.700 0.074 0.000 2.036 229 N HA -0.232 4.498 4.740 -0.017 0.000 0.195 229 N C 1.449 177.008 175.510 0.081 0.000 1.037 229 N CA 1.370 54.458 53.050 0.063 0.000 0.855 229 N CB -0.244 38.281 38.487 0.063 0.000 1.033 229 N HN 0.205 nan 8.380 nan 0.000 0.423 230 F N 1.415 121.340 119.950 -0.041 0.000 2.091 230 F HA -0.166 4.351 4.527 -0.016 0.000 0.299 230 F C 1.984 177.760 175.800 -0.040 0.000 1.103 230 F CA 1.595 59.560 58.000 -0.059 0.000 1.228 230 F CB -0.310 38.635 39.000 -0.093 0.000 0.984 230 F HN 0.022 nan 8.300 nan 0.000 0.477 231 K N 0.055 120.364 120.400 -0.152 0.000 2.026 231 K HA -0.164 4.146 4.320 -0.017 0.000 0.208 231 K C 2.047 178.537 176.600 -0.183 0.000 1.048 231 K CA 1.783 57.930 56.287 -0.234 0.000 0.929 231 K CB -0.294 32.161 32.500 -0.075 0.000 0.713 231 K HN 0.408 nan 8.250 nan 0.000 0.439 232 E N 0.958 121.101 120.200 -0.095 0.000 2.012 232 E HA -0.246 4.094 4.350 -0.017 0.000 0.197 232 E C 2.001 178.549 176.600 -0.087 0.000 1.007 232 E CA 1.182 57.540 56.400 -0.070 0.000 0.816 232 E CB -0.210 29.471 29.700 -0.031 0.000 0.762 232 E HN 0.379 nan 8.360 nan 0.000 0.451 233 E N 1.027 121.180 120.200 -0.078 0.000 2.396 233 E HA -0.213 4.127 4.350 -0.017 0.000 0.200 233 E C 0.500 177.033 176.600 -0.113 0.000 1.023 233 E CA 1.099 57.457 56.400 -0.069 0.000 0.857 233 E CB -0.081 29.602 29.700 -0.027 0.000 0.775 233 E HN 0.191 nan 8.360 nan 0.000 0.525 234 N N -1.346 117.236 118.700 -0.197 0.000 2.143 234 N HA 0.284 5.013 4.740 -0.017 0.000 0.222 234 N C 0.165 175.563 175.510 -0.188 0.000 1.264 234 N CA 0.454 53.369 53.050 -0.224 0.000 0.897 234 N CB 1.443 39.685 38.487 -0.409 0.000 1.092 234 N HN 0.270 nan 8.380 nan 0.000 0.516 235 A N 0.582 123.311 122.820 -0.152 0.000 1.258 235 A HA -0.267 4.043 4.320 -0.017 0.000 0.283 235 A C -0.097 177.408 177.584 -0.132 0.000 1.761 235 A CA 0.426 52.395 52.037 -0.113 0.000 1.094 235 A CB -1.981 16.967 19.000 -0.088 0.000 1.471 235 A HN 0.133 nan 8.150 nan 0.000 0.723 236 L N 0.356 121.486 121.223 -0.155 0.000 4.610 236 L HA -0.234 4.096 4.340 -0.017 0.000 0.572 236 L C 0.651 177.454 176.870 -0.111 0.000 1.036 236 L CA 1.299 56.048 54.840 -0.153 0.000 0.476 236 L CB -0.400 41.504 42.059 -0.258 0.000 0.462 236 L HN 0.741 nan 8.230 nan 0.000 1.143 237 D N 0.570 120.927 120.400 -0.071 0.000 2.431 237 D HA 0.088 4.717 4.640 -0.017 0.000 0.227 237 D C 0.161 176.445 176.300 -0.027 0.000 1.030 237 D CA 0.430 54.403 54.000 -0.045 0.000 0.897 237 D CB 0.272 41.050 40.800 -0.036 0.000 1.058 237 D HN 0.330 nan 8.370 nan 0.000 0.500 238 K N 0.562 120.946 120.400 -0.027 0.000 2.185 238 K HA 0.635 4.945 4.320 -0.017 0.000 0.269 238 K C -1.241 175.361 176.600 0.005 0.000 0.987 238 K CA -0.514 55.769 56.287 -0.006 0.000 0.865 238 K CB 2.014 34.508 32.500 -0.009 0.000 1.090 238 K HN -0.201 nan 8.250 nan 0.000 0.450 239 V N 4.772 124.714 119.914 0.047 0.000 2.851 239 V HA 0.488 4.598 4.120 -0.017 0.000 0.307 239 V C -1.074 175.082 176.094 0.104 0.000 1.129 239 V CA -0.780 61.580 62.300 0.099 0.000 0.932 239 V CB 1.933 33.871 31.823 0.192 0.000 1.024 239 V HN 0.606 nan 8.190 nan 0.000 0.426 240 I N 4.833 125.449 120.570 0.076 0.000 2.466 240 I HA 0.607 4.767 4.170 -0.017 0.000 0.289 240 I C -0.364 175.808 176.117 0.092 0.000 1.026 240 I CA -1.085 60.266 61.300 0.086 0.000 1.078 240 I CB 2.144 40.165 38.000 0.036 0.000 1.249 240 I HN 0.493 nan 8.210 nan 0.000 0.429 241 V N 6.061 126.073 119.914 0.163 0.000 2.472 241 V HA 0.700 4.810 4.120 -0.017 0.000 0.290 241 V C -0.949 175.157 176.094 0.020 0.000 1.037 241 V CA -0.539 61.877 62.300 0.192 0.000 0.908 241 V CB 1.842 33.924 31.823 0.432 0.000 0.985 241 V HN 0.716 nan 8.190 nan 0.000 0.454 242 L N 6.334 127.548 121.223 -0.015 0.000 2.406 242 L HA 0.480 4.810 4.340 -0.017 0.000 0.272 242 L C -0.947 175.876 176.870 -0.079 0.000 0.980 242 L CA -0.576 54.183 54.840 -0.135 0.000 0.831 242 L CB 1.643 43.667 42.059 -0.059 0.000 1.253 242 L HN 1.026 nan 8.230 nan 0.000 0.406 243 W N 5.468 126.545 121.300 -0.372 0.000 2.345 243 W HA 0.260 4.908 4.660 -0.020 0.000 0.308 243 W C -0.420 175.999 176.519 -0.168 0.000 1.273 243 W CA -0.009 57.185 57.345 -0.253 0.000 1.243 243 W CB 1.447 30.763 29.460 -0.241 0.000 1.260 243 W HN 0.650 nan 8.180 nan 0.000 0.509 244 T N 4.536 118.917 114.554 -0.288 0.000 3.672 244 T HA 0.449 4.789 4.350 -0.017 0.000 0.296 244 T C 0.061 174.570 174.700 -0.318 0.000 0.979 244 T CA 0.133 62.140 62.100 -0.156 0.000 1.013 244 T CB -0.745 68.066 68.868 -0.095 0.000 1.184 244 T HN 0.463 nan 8.240 nan 0.000 0.477 245 A N 1.661 124.050 122.820 -0.718 0.000 2.951 245 A HA 0.683 4.992 4.320 -0.017 0.000 0.239 245 A C 0.765 178.246 177.584 -0.172 0.000 1.623 245 A CA -0.623 51.035 52.037 -0.633 0.000 0.868 245 A CB 0.083 18.321 19.000 -1.270 0.000 1.712 245 A HN 0.801 nan 8.150 nan 0.000 0.558 246 N N -1.104 117.562 118.700 -0.057 0.000 2.202 246 N HA 0.150 4.880 4.740 -0.017 0.000 0.228 246 N C -0.301 175.398 175.510 0.315 0.000 1.340 246 N CA 0.759 53.886 53.050 0.128 0.000 0.865 246 N CB -0.081 38.497 38.487 0.152 0.000 1.062 246 N HN 0.661 nan 8.380 nan 0.000 0.452 247 T N -2.880 111.822 114.554 0.247 0.000 2.809 247 T HA 0.325 4.665 4.350 -0.017 0.000 0.284 247 T C -0.603 174.224 174.700 0.213 0.000 0.992 247 T CA -0.948 61.294 62.100 0.235 0.000 0.957 247 T CB 1.338 70.310 68.868 0.173 0.000 0.942 247 T HN 0.574 nan 8.240 nan 0.000 0.439 248 E N 2.230 122.546 120.200 0.193 0.000 2.351 248 E HA 0.414 4.753 4.350 -0.017 0.000 0.255 248 E C 0.282 177.023 176.600 0.235 0.000 1.188 248 E CA -1.258 55.268 56.400 0.211 0.000 0.940 248 E CB 0.880 30.694 29.700 0.189 0.000 1.094 248 E HN 0.793 nan 8.360 nan 0.000 0.474 249 R N 0.357 121.003 120.500 0.243 0.000 2.438 249 R HA 0.158 4.488 4.340 -0.017 0.000 0.287 249 R C -0.675 175.822 176.300 0.329 0.000 1.077 249 R CA -0.416 55.818 56.100 0.224 0.000 1.034 249 R CB 0.130 30.477 30.300 0.080 0.000 0.993 249 R HN 0.506 nan 8.270 nan 0.000 0.459 250 Y N 1.378 121.704 120.300 0.044 0.000 2.709 250 Y HA -0.000 4.547 4.550 -0.005 0.000 0.348 250 Y C 1.076 177.020 175.900 0.074 0.000 1.267 250 Y CA -0.500 57.627 58.100 0.046 0.000 1.486 250 Y CB 0.704 39.179 38.460 0.026 0.000 1.356 250 Y HN 0.446 nan 8.280 nan 0.000 0.639 251 V N 3.094 123.111 119.914 0.171 0.000 2.612 251 V HA 0.269 4.379 4.120 -0.017 0.000 0.301 251 V C -0.473 175.701 176.094 0.133 0.000 1.046 251 V CA -0.771 61.629 62.300 0.167 0.000 0.946 251 V CB 1.701 33.610 31.823 0.143 0.000 1.003 251 V HN 0.833 nan 8.190 nan 0.000 0.459 252 E N 4.478 124.749 120.200 0.120 0.000 2.167 252 E HA 0.414 4.753 4.350 -0.017 0.000 0.284 252 E C -1.160 175.494 176.600 0.091 0.000 1.016 252 E CA -0.648 55.811 56.400 0.098 0.000 0.817 252 E CB 1.694 31.441 29.700 0.079 0.000 1.080 252 E HN 0.686 nan 8.360 nan 0.000 0.397 253 V N 4.317 124.277 119.914 0.077 0.000 2.455 253 V HA 0.193 4.303 4.120 -0.017 0.000 0.273 253 V C 0.073 176.200 176.094 0.056 0.000 1.045 253 V CA -0.031 62.307 62.300 0.065 0.000 0.976 253 V CB 0.890 32.749 31.823 0.060 0.000 0.993 253 V HN 0.663 nan 8.190 nan 0.000 0.475 254 S N 5.863 121.592 115.700 0.048 0.000 2.806 254 S HA 0.715 5.175 4.470 -0.017 0.000 0.306 254 S C -2.876 171.733 174.600 0.015 0.000 1.167 254 S CA -1.186 57.035 58.200 0.035 0.000 0.847 254 S CB 2.392 65.619 63.200 0.045 0.000 1.216 254 S HN 0.554 nan 8.310 nan 0.000 0.532 255 P HA 0.485 nan 4.420 nan 0.000 0.298 255 P C 0.281 177.563 177.300 -0.030 0.000 1.314 255 P CA 0.033 63.130 63.100 -0.005 0.000 0.854 255 P CB 0.909 32.611 31.700 0.003 0.000 1.019 256 G N 1.358 110.134 108.800 -0.039 0.000 2.143 256 G HA2 -0.121 3.829 3.960 -0.017 0.000 0.249 256 G HA3 -0.121 3.829 3.960 -0.017 0.000 0.249 256 G C -0.264 174.561 174.900 -0.126 0.000 0.981 256 G CA 0.200 45.261 45.100 -0.066 0.000 0.665 256 G HN 0.798 nan 8.290 nan 0.000 0.528 257 V N -0.085 119.760 119.914 -0.114 0.000 2.716 257 V HA 0.539 4.648 4.120 -0.017 0.000 0.284 257 V C 0.469 176.532 176.094 -0.052 0.000 1.129 257 V CA 0.602 62.806 62.300 -0.161 0.000 0.926 257 V CB 0.393 32.008 31.823 -0.347 0.000 1.051 257 V HN 1.788 nan 8.190 nan 0.000 0.458 258 N N 3.133 121.820 118.700 -0.021 0.000 2.863 258 N HA -0.278 4.452 4.740 -0.017 0.000 0.245 258 N C 0.272 175.795 175.510 0.022 0.000 1.001 258 N CA 1.754 54.813 53.050 0.014 0.000 0.901 258 N CB -1.194 37.314 38.487 0.034 0.000 1.124 258 N HN 0.821 nan 8.380 nan 0.000 0.582 259 D N 0.095 120.503 120.400 0.014 0.000 2.197 259 D HA 0.005 4.635 4.640 -0.017 0.000 0.212 259 D C 1.109 177.427 176.300 0.030 0.000 0.963 259 D CA 1.770 55.785 54.000 0.025 0.000 0.864 259 D CB -0.608 40.203 40.800 0.019 0.000 1.009 259 D HN 0.445 nan 8.370 nan 0.000 0.479 260 T N -0.223 114.345 114.554 0.023 0.000 2.924 260 T HA 0.288 4.628 4.350 -0.017 0.000 0.301 260 T C 1.086 175.809 174.700 0.039 0.000 1.120 260 T CA -0.551 61.569 62.100 0.032 0.000 0.940 260 T CB 0.894 69.778 68.868 0.025 0.000 1.591 260 T HN 0.093 nan 8.240 nan 0.000 0.578 261 M N -0.556 119.073 119.600 0.049 0.000 2.337 261 M HA 0.291 4.761 4.480 -0.017 0.000 0.256 261 M C 0.836 177.164 176.300 0.047 0.000 1.075 261 M CA 0.677 56.011 55.300 0.057 0.000 1.024 261 M CB 0.161 32.816 32.600 0.091 0.000 1.429 261 M HN 0.401 nan 8.290 nan 0.000 0.497 262 E N 1.136 121.356 120.200 0.033 0.000 2.251 262 E HA 0.065 4.405 4.350 -0.017 0.000 0.194 262 E C 0.890 177.487 176.600 -0.006 0.000 0.964 262 E CA 0.985 57.395 56.400 0.015 0.000 0.868 262 E CB 0.181 29.888 29.700 0.012 0.000 0.828 262 E HN 0.718 nan 8.360 nan 0.000 0.481 263 N N 0.248 118.944 118.700 -0.008 0.000 2.230 263 N HA 0.029 4.759 4.740 -0.017 0.000 0.202 263 N C 1.208 176.704 175.510 -0.023 0.000 1.119 263 N CA 0.021 53.054 53.050 -0.029 0.000 0.851 263 N CB 0.512 38.975 38.487 -0.041 0.000 0.990 263 N HN 0.031 nan 8.380 nan 0.000 0.497 264 L N 0.209 121.437 121.223 0.008 0.000 2.354 264 L HA 0.204 4.534 4.340 -0.017 0.000 0.212 264 L C 1.653 178.562 176.870 0.065 0.000 1.091 264 L CA 0.799 55.656 54.840 0.029 0.000 0.828 264 L CB -0.048 42.034 42.059 0.038 0.000 0.973 264 L HN 0.070 nan 8.230 nan 0.000 0.461 265 L N -0.553 120.709 121.223 0.066 0.000 2.209 265 L HA -0.017 4.313 4.340 -0.017 0.000 0.207 265 L C 2.418 179.284 176.870 -0.005 0.000 1.094 265 L CA 1.054 55.963 54.840 0.115 0.000 0.790 265 L CB -0.977 41.127 42.059 0.076 0.000 0.932 265 L HN 0.393 nan 8.230 nan 0.000 0.447 266 Q N 0.021 119.794 119.800 -0.044 0.000 1.994 266 Q HA -0.081 4.248 4.340 -0.017 0.000 0.198 266 Q C 2.421 178.395 176.000 -0.042 0.000 0.976 266 Q CA 1.893 57.645 55.803 -0.085 0.000 0.828 266 Q CB -0.183 28.509 28.738 -0.076 0.000 0.894 266 Q HN 0.270 nan 8.270 nan 0.000 0.432 267 S N 0.528 116.211 115.700 -0.028 0.000 2.380 267 S HA -0.232 4.228 4.470 -0.017 0.000 0.229 267 S C 1.921 176.572 174.600 0.084 0.000 1.050 267 S CA 1.648 59.844 58.200 -0.007 0.000 1.100 267 S CB -0.646 62.528 63.200 -0.044 0.000 0.984 267 S HN 0.412 nan 8.310 nan 0.000 0.434 268 I N 1.374 122.013 120.570 0.116 0.000 2.145 268 I HA -0.313 3.846 4.170 -0.017 0.000 0.244 268 I C 2.397 178.623 176.117 0.181 0.000 1.075 268 I CA 1.541 62.951 61.300 0.183 0.000 1.332 268 I CB -0.354 37.826 38.000 0.299 0.000 1.033 268 I HN 0.307 nan 8.210 nan 0.000 0.410 269 K N 0.523 120.988 120.400 0.110 0.000 2.147 269 K HA -0.149 4.160 4.320 -0.017 0.000 0.205 269 K C 1.262 177.862 176.600 0.000 0.000 1.049 269 K CA 1.517 57.799 56.287 -0.008 0.000 0.936 269 K CB -0.292 32.050 32.500 -0.264 0.000 0.722 269 K HN 0.385 nan 8.250 nan 0.000 0.446 270 N N 1.044 119.757 118.700 0.021 0.000 2.449 270 N HA -0.044 4.686 4.740 -0.017 0.000 0.191 270 N C -0.688 174.863 175.510 0.069 0.000 1.161 270 N CA 0.313 53.386 53.050 0.038 0.000 0.863 270 N CB 0.325 38.845 38.487 0.054 0.000 0.980 270 N HN 0.031 nan 8.380 nan 0.000 0.458 271 D N -0.611 119.831 120.400 0.070 0.000 3.018 271 D HA -0.266 4.363 4.640 -0.017 0.000 0.224 271 D C -0.034 176.296 176.300 0.050 0.000 1.185 271 D CA 0.855 54.882 54.000 0.045 0.000 0.858 271 D CB -1.454 39.353 40.800 0.012 0.000 1.112 271 D HN 0.543 nan 8.370 nan 0.000 0.415 272 H N 0.842 119.915 119.070 0.006 0.000 2.964 272 H HA -0.012 4.533 4.556 -0.017 0.000 0.368 272 H C 1.223 176.566 175.328 0.025 0.000 1.212 272 H CA 1.047 57.103 56.048 0.013 0.000 1.421 272 H CB 0.777 30.552 29.762 0.021 0.000 1.385 272 H HN 0.222 nan 8.280 nan 0.000 0.614 273 E N 1.478 121.514 120.200 -0.274 0.000 4.191 273 E HA -0.089 4.251 4.350 -0.017 0.000 0.576 273 E C 0.587 177.329 176.600 0.236 0.000 0.354 273 E CA 0.113 56.505 56.400 -0.013 0.000 3.711 273 E CB 0.121 29.747 29.700 -0.124 0.000 2.371 273 E HN 0.621 nan 8.360 nan 0.000 0.331 274 E N -0.733 119.649 120.200 0.303 0.000 3.153 274 E HA -0.227 4.112 4.350 -0.017 0.000 0.270 274 E C -0.416 176.336 176.600 0.253 0.000 1.018 274 E CA 0.953 57.547 56.400 0.322 0.000 0.781 274 E CB -0.630 29.232 29.700 0.270 0.000 1.394 274 E HN 0.200 nan 8.360 nan 0.000 0.464 275 I N 0.380 121.068 120.570 0.196 0.000 2.310 275 I HA 0.416 4.576 4.170 -0.017 0.000 0.287 275 I C 0.729 176.699 176.117 -0.245 0.000 1.073 275 I CA -0.632 60.684 61.300 0.028 0.000 1.216 275 I CB -0.029 38.018 38.000 0.078 0.000 1.415 275 I HN 0.057 nan 8.210 nan 0.000 0.480 276 A N 8.480 131.007 122.820 -0.487 0.000 2.271 276 A HA 0.590 4.900 4.320 -0.017 0.000 0.288 276 A C -1.426 175.924 177.584 -0.390 0.000 1.094 276 A CA -1.201 50.227 52.037 -1.014 0.000 0.828 276 A CB 0.170 18.729 19.000 -0.736 0.000 1.091 276 A HN 0.440 nan 8.150 nan 0.000 0.493 277 P HA -0.189 nan 4.420 nan 0.000 0.216 277 P C 1.845 179.211 177.300 0.109 0.000 1.154 277 P CA 2.081 65.109 63.100 -0.121 0.000 0.865 277 P CB 0.169 31.850 31.700 -0.032 0.000 0.789 278 S N -1.422 114.136 115.700 -0.237 0.000 2.359 278 S HA -0.198 4.261 4.470 -0.017 0.000 0.223 278 S C 1.893 176.329 174.600 -0.274 0.000 1.039 278 S CA 2.214 60.084 58.200 -0.550 0.000 1.042 278 S CB -1.349 61.282 63.200 -0.949 0.000 0.915 278 S HN 0.233 nan 8.310 nan 0.000 0.439 279 T N 3.040 117.446 114.554 -0.247 0.000 2.624 279 T HA -0.130 4.209 4.350 -0.017 0.000 0.268 279 T C 1.771 176.387 174.700 -0.141 0.000 1.041 279 T CA 1.621 63.615 62.100 -0.177 0.000 1.159 279 T CB -0.451 68.351 68.868 -0.110 0.000 0.863 279 T HN 0.278 nan 8.240 nan 0.000 0.434 280 I N 0.510 121.022 120.570 -0.096 0.000 2.099 280 I HA -0.108 4.052 4.170 -0.017 0.000 0.239 280 I C 2.243 178.215 176.117 -0.241 0.000 1.066 280 I CA 1.513 62.717 61.300 -0.159 0.000 1.324 280 I CB -1.520 36.372 38.000 -0.181 0.000 1.037 280 I HN 0.175 nan 8.210 nan 0.000 0.401 281 F N 1.393 121.202 119.950 -0.236 0.000 2.120 281 F HA -0.240 4.278 4.527 -0.016 0.000 0.300 281 F C 2.666 178.281 175.800 -0.307 0.000 1.095 281 F CA 1.760 59.617 58.000 -0.238 0.000 1.249 281 F CB -0.967 37.981 39.000 -0.085 0.000 0.995 281 F HN 0.057 nan 8.300 nan 0.000 0.480 282 A N 0.151 122.727 122.820 -0.406 0.000 1.841 282 A HA -0.144 4.166 4.320 -0.017 0.000 0.216 282 A C 2.448 179.839 177.584 -0.321 0.000 1.199 282 A CA 2.190 53.727 52.037 -0.833 0.000 0.621 282 A CB -1.519 17.032 19.000 -0.748 0.000 0.835 282 A HN 0.324 nan 8.150 nan 0.000 0.445 283 A N -0.344 122.350 122.820 -0.210 0.000 1.917 283 A HA 0.053 4.362 4.320 -0.017 0.000 0.219 283 A C 2.505 180.012 177.584 -0.127 0.000 1.182 283 A CA 2.557 54.517 52.037 -0.129 0.000 0.633 283 A CB -1.100 17.838 19.000 -0.104 0.000 0.819 283 A HN 1.220 nan 8.150 nan 0.000 0.448 284 A N -0.559 122.162 122.820 -0.166 0.000 1.933 284 A HA -0.056 4.254 4.320 -0.017 0.000 0.218 284 A C 2.434 179.998 177.584 -0.033 0.000 1.175 284 A CA 2.069 54.018 52.037 -0.146 0.000 0.628 284 A CB -0.800 18.068 19.000 -0.219 0.000 0.814 284 A HN 0.501 nan 8.150 nan 0.000 0.444 285 S N 0.010 115.726 115.700 0.026 0.000 2.368 285 S HA -0.098 4.361 4.470 -0.017 0.000 0.224 285 S C 1.807 176.462 174.600 0.091 0.000 1.029 285 S CA 1.391 59.675 58.200 0.139 0.000 0.988 285 S CB -0.515 62.865 63.200 0.300 0.000 0.838 285 S HN 0.541 nan 8.310 nan 0.000 0.462 286 I N 1.839 122.432 120.570 0.039 0.000 2.076 286 I HA -0.194 3.966 4.170 -0.017 0.000 0.237 286 I C 1.865 177.981 176.117 -0.001 0.000 1.059 286 I CA 1.244 62.556 61.300 0.021 0.000 1.317 286 I CB -0.533 37.461 38.000 -0.010 0.000 1.037 286 I HN 0.201 nan 8.210 nan 0.000 0.398 287 L N 0.527 121.735 121.223 -0.025 0.000 2.661 287 L HA -0.192 4.138 4.340 -0.017 0.000 0.236 287 L C 1.430 178.292 176.870 -0.013 0.000 1.176 287 L CA 0.875 55.695 54.840 -0.033 0.000 0.836 287 L CB -0.503 41.522 42.059 -0.057 0.000 0.960 287 L HN 0.398 nan 8.230 nan 0.000 0.455 288 E N -0.756 119.450 120.200 0.011 0.000 2.630 288 E HA 0.151 4.491 4.350 -0.017 0.000 0.218 288 E C 1.354 177.974 176.600 0.033 0.000 0.977 288 E CA 0.665 57.081 56.400 0.027 0.000 1.038 288 E CB 1.020 30.751 29.700 0.052 0.000 1.051 288 E HN 0.328 nan 8.360 nan 0.000 0.487 289 G N 2.012 110.828 108.800 0.026 0.000 2.166 289 G HA2 -0.304 3.646 3.960 -0.017 0.000 0.260 289 G HA3 -0.304 3.646 3.960 -0.017 0.000 0.260 289 G C 0.573 175.501 174.900 0.046 0.000 0.986 289 G CA 0.648 45.758 45.100 0.018 0.000 0.683 289 G HN 0.269 nan 8.290 nan 0.000 0.527 290 V N -1.393 118.574 119.914 0.089 0.000 2.406 290 V HA 0.713 4.823 4.120 -0.017 0.000 0.272 290 V C -1.261 174.939 176.094 0.177 0.000 1.043 290 V CA -2.456 59.922 62.300 0.130 0.000 0.915 290 V CB 1.353 33.274 31.823 0.164 0.000 0.988 290 V HN 0.170 nan 8.190 nan 0.000 0.466 291 P HA 0.103 nan 4.420 nan 0.000 0.268 291 P C -1.338 176.150 177.300 0.314 0.000 1.205 291 P CA 0.250 63.506 63.100 0.259 0.000 0.771 291 P CB 0.468 32.348 31.700 0.301 0.000 0.858 292 Y N 3.271 123.706 120.300 0.225 0.000 2.341 292 Y HA 0.538 5.077 4.550 -0.018 0.000 0.338 292 Y C -0.583 175.508 175.900 0.318 0.000 0.965 292 Y CA -0.905 57.352 58.100 0.260 0.000 1.108 292 Y CB 0.999 39.626 38.460 0.277 0.000 1.180 292 Y HN 0.191 nan 8.280 nan 0.000 0.458 293 I N 6.250 126.671 120.570 -0.249 0.000 2.354 293 I HA 0.192 4.352 4.170 -0.017 0.000 0.286 293 I C -0.683 175.201 176.117 -0.387 0.000 1.007 293 I CA -0.731 60.494 61.300 -0.126 0.000 1.167 293 I CB 1.089 39.073 38.000 -0.027 0.000 1.320 293 I HN 0.610 nan 8.210 nan 0.000 0.458 294 N N 5.168 123.749 118.700 -0.198 0.000 2.482 294 N HA 0.197 4.927 4.740 -0.017 0.000 0.242 294 N C 0.823 176.297 175.510 -0.059 0.000 1.100 294 N CA -0.225 52.686 53.050 -0.231 0.000 0.946 294 N CB 1.164 39.385 38.487 -0.445 0.000 1.227 294 N HN 0.703 nan 8.380 nan 0.000 0.508 295 G N 1.481 110.296 108.800 0.026 0.000 3.262 295 G HA2 0.073 4.023 3.960 -0.017 0.000 0.228 295 G HA3 0.073 4.023 3.960 -0.017 0.000 0.228 295 G C 0.016 174.979 174.900 0.105 0.000 1.197 295 G CA 0.005 45.151 45.100 0.077 0.000 0.819 295 G HN 0.610 nan 8.290 nan 0.000 0.531 296 S N 0.072 115.826 115.700 0.091 0.000 2.570 296 S HA 0.757 5.217 4.470 -0.017 0.000 0.286 296 S C -3.124 171.484 174.600 0.013 0.000 1.099 296 S CA -1.598 56.663 58.200 0.100 0.000 0.913 296 S CB 3.418 66.756 63.200 0.230 0.000 1.085 296 S HN -0.055 nan 8.310 nan 0.000 0.480 297 P HA 0.248 nan 4.420 nan 0.000 0.269 297 P C -1.010 176.287 177.300 -0.006 0.000 1.215 297 P CA 0.279 63.426 63.100 0.078 0.000 0.780 297 P CB 0.243 32.047 31.700 0.174 0.000 0.898 298 Q N -0.583 119.085 119.800 -0.221 0.000 3.168 298 Q HA -0.007 4.322 4.340 -0.017 0.000 0.172 298 Q C -0.640 174.906 176.000 -0.758 0.000 0.994 298 Q CA -0.572 54.722 55.803 -0.847 0.000 1.054 298 Q CB -1.554 26.927 28.738 -0.428 0.000 2.158 298 Q HN 0.408 nan 8.270 nan 0.000 0.603 299 N N 0.982 119.143 118.700 -0.899 0.000 2.000 299 N HA -0.201 4.529 4.740 -0.017 0.000 0.197 299 N C 0.302 175.614 175.510 -0.331 0.000 1.076 299 N CA 1.906 54.697 53.050 -0.433 0.000 0.869 299 N CB -0.323 37.993 38.487 -0.285 0.000 1.068 299 N HN 0.815 nan 8.380 nan 0.000 0.426 300 T N 0.153 114.516 114.554 -0.319 0.000 13.322 300 T HA -0.313 4.026 4.350 -0.017 0.000 0.419 300 T C 0.491 175.105 174.700 -0.144 0.000 1.441 300 T CA 1.722 63.615 62.100 -0.344 0.000 2.359 300 T CB -1.614 66.896 68.868 -0.597 0.000 2.804 300 T HN 0.319 nan 8.240 nan 0.000 0.600 301 F N 4.607 124.487 119.950 -0.116 0.000 2.626 301 F HA 0.282 4.800 4.527 -0.016 0.000 0.368 301 F C 1.581 177.353 175.800 -0.047 0.000 1.227 301 F CA -0.888 57.074 58.000 -0.064 0.000 1.302 301 F CB -0.433 38.555 39.000 -0.020 0.000 1.733 301 F HN 0.343 nan 8.300 nan 0.000 0.672 302 V N 0.191 120.178 119.914 0.120 0.000 3.816 302 V HA 0.101 4.210 4.120 -0.017 0.000 0.281 302 V C -1.185 174.961 176.094 0.086 0.000 1.027 302 V CA -0.916 61.430 62.300 0.076 0.000 1.032 302 V CB -0.120 31.729 31.823 0.044 0.000 1.226 302 V HN 0.122 nan 8.190 nan 0.000 0.448 303 P HA 0.003 nan 4.420 nan 0.000 0.214 303 P C 1.770 179.105 177.300 0.060 0.000 1.162 303 P CA 2.052 65.193 63.100 0.068 0.000 0.871 303 P CB -0.445 31.293 31.700 0.063 0.000 0.783 304 G N 1.273 110.104 108.800 0.052 0.000 2.631 304 G HA2 -0.316 3.634 3.960 -0.017 0.000 0.219 304 G HA3 -0.316 3.634 3.960 -0.017 0.000 0.219 304 G C 1.640 176.567 174.900 0.046 0.000 1.214 304 G CA 1.345 46.473 45.100 0.047 0.000 0.785 304 G HN 0.215 nan 8.290 nan 0.000 0.596 305 L N 0.552 121.802 121.223 0.046 0.000 2.021 305 L HA -0.168 4.161 4.340 -0.017 0.000 0.215 305 L C 3.172 180.052 176.870 0.018 0.000 1.074 305 L CA 1.702 56.566 54.840 0.040 0.000 0.760 305 L CB -0.613 41.490 42.059 0.073 0.000 0.889 305 L HN 0.143 nan 8.230 nan 0.000 0.433 306 V N -0.720 119.198 119.914 0.007 0.000 2.317 306 V HA -0.413 3.697 4.120 -0.017 0.000 0.251 306 V C 2.486 178.578 176.094 -0.003 0.000 1.065 306 V CA 2.191 64.461 62.300 -0.050 0.000 1.049 306 V CB -0.804 31.008 31.823 -0.018 0.000 0.651 306 V HN 0.586 nan 8.190 nan 0.000 0.450 307 Q N -0.745 119.083 119.800 0.046 0.000 1.975 307 Q HA -0.266 4.064 4.340 -0.017 0.000 0.205 307 Q C 2.358 178.414 176.000 0.094 0.000 0.990 307 Q CA 2.046 57.898 55.803 0.082 0.000 0.845 307 Q CB -0.543 28.248 28.738 0.089 0.000 0.913 307 Q HN 0.516 nan 8.270 nan 0.000 0.420 308 L N 0.765 122.027 121.223 0.066 0.000 2.103 308 L HA -0.281 4.049 4.340 -0.017 0.000 0.215 308 L C 2.126 179.010 176.870 0.023 0.000 1.080 308 L CA 2.304 57.164 54.840 0.033 0.000 0.764 308 L CB -0.581 41.480 42.059 0.004 0.000 0.890 308 L HN 0.230 nan 8.230 nan 0.000 0.435 309 A N -1.580 121.244 122.820 0.007 0.000 1.975 309 A HA -0.101 4.209 4.320 -0.017 0.000 0.215 309 A C 2.092 179.680 177.584 0.007 0.000 1.170 309 A CA 1.107 53.136 52.037 -0.013 0.000 0.656 309 A CB -0.422 18.538 19.000 -0.065 0.000 0.821 309 A HN 0.586 nan 8.150 nan 0.000 0.449 310 E N -0.642 119.578 120.200 0.034 0.000 2.051 310 E HA -0.139 4.201 4.350 -0.017 0.000 0.192 310 E C 0.952 177.629 176.600 0.129 0.000 0.991 310 E CA 0.727 57.173 56.400 0.076 0.000 0.799 310 E CB -0.287 29.490 29.700 0.129 0.000 0.748 310 E HN 0.847 nan 8.360 nan 0.000 0.449 311 H N -0.290 118.795 119.070 0.025 0.000 2.730 311 H HA -0.059 4.486 4.556 -0.017 0.000 0.376 311 H C 0.547 175.878 175.328 0.005 0.000 1.299 311 H CA 0.007 56.068 56.048 0.022 0.000 1.447 311 H CB 0.565 30.342 29.762 0.025 0.000 1.493 311 H HN 0.041 nan 8.280 nan 0.000 0.619 312 E N 0.536 120.910 120.200 0.290 0.000 4.205 312 E HA -0.257 4.082 4.350 -0.017 0.000 0.310 312 E C 0.889 177.507 176.600 0.029 0.000 0.654 312 E CA 1.304 57.745 56.400 0.067 0.000 1.279 312 E CB -1.727 27.949 29.700 -0.040 0.000 1.720 312 E HN 1.081 nan 8.360 nan 0.000 0.403 313 G N 1.399 110.218 108.800 0.032 0.000 2.314 313 G HA2 -0.310 3.640 3.960 -0.017 0.000 0.292 313 G HA3 -0.310 3.640 3.960 -0.017 0.000 0.292 313 G C 0.084 174.891 174.900 -0.155 0.000 1.059 313 G CA 1.037 46.108 45.100 -0.048 0.000 0.982 313 G HN 0.319 nan 8.290 nan 0.000 0.505 314 T N 0.600 115.092 114.554 -0.104 0.000 2.770 314 T HA 0.584 4.924 4.350 -0.017 0.000 0.283 314 T C 0.327 175.012 174.700 -0.026 0.000 0.988 314 T CA -0.693 61.345 62.100 -0.103 0.000 0.957 314 T CB 1.232 70.094 68.868 -0.011 0.000 0.930 314 T HN 0.199 nan 8.240 nan 0.000 0.443 315 F N 3.164 123.143 119.950 0.049 0.000 2.586 315 F HA 0.382 4.899 4.527 -0.017 0.000 0.344 315 F C 1.023 176.840 175.800 0.028 0.000 1.188 315 F CA -1.360 56.662 58.000 0.036 0.000 1.359 315 F CB 0.117 39.180 39.000 0.105 0.000 1.129 315 F HN 0.468 nan 8.300 nan 0.000 0.609 316 I N -0.269 120.417 120.570 0.193 0.000 2.667 316 I HA 0.680 4.840 4.170 -0.017 0.000 0.288 316 I C -1.203 174.939 176.117 0.042 0.000 1.267 316 I CA -1.093 60.249 61.300 0.071 0.000 1.055 316 I CB 1.416 39.157 38.000 -0.432 0.000 1.294 316 I HN 0.538 nan 8.210 nan 0.000 0.429 317 A N 4.006 126.996 122.820 0.283 0.000 2.306 317 A HA 0.955 5.265 4.320 -0.017 0.000 0.314 317 A C 0.120 178.029 177.584 0.543 0.000 1.164 317 A CA -0.213 51.988 52.037 0.273 0.000 0.822 317 A CB 1.248 20.378 19.000 0.217 0.000 1.130 317 A HN 1.129 nan 8.150 nan 0.000 0.496 318 G N 0.398 109.452 108.800 0.422 0.000 2.563 318 G HA2 0.569 4.519 3.960 -0.017 0.000 0.302 318 G HA3 0.569 4.519 3.960 -0.017 0.000 0.302 318 G C -1.423 173.612 174.900 0.225 0.000 1.301 318 G CA -0.530 44.864 45.100 0.491 0.000 0.965 318 G HN 0.873 nan 8.290 nan 0.000 0.480 319 D N 0.902 121.367 120.400 0.108 0.000 4.597 319 D HA -0.053 4.577 4.640 -0.017 0.000 0.234 319 D C 0.374 176.709 176.300 0.058 0.000 1.052 319 D CA 2.164 56.182 54.000 0.032 0.000 1.265 319 D CB -0.110 40.720 40.800 0.050 0.000 0.738 319 D HN 0.854 nan 8.370 nan 0.000 0.372 320 D N -0.131 120.292 120.400 0.040 0.000 10.869 320 D HA -0.196 4.434 4.640 -0.017 0.000 0.365 320 D C -0.753 175.602 176.300 0.090 0.000 3.075 320 D CA 1.053 55.095 54.000 0.070 0.000 2.532 320 D CB 0.019 40.865 40.800 0.076 0.000 1.131 320 D HN 0.621 nan 8.370 nan 0.000 0.972 321 L N -0.693 120.586 121.223 0.093 0.000 2.446 321 L HA 0.536 4.866 4.340 -0.017 0.000 0.268 321 L C 0.189 177.114 176.870 0.091 0.000 0.975 321 L CA -1.171 53.736 54.840 0.113 0.000 0.848 321 L CB 1.565 43.696 42.059 0.120 0.000 1.225 321 L HN 0.262 nan 8.230 nan 0.000 0.410 322 K N 2.661 123.107 120.400 0.077 0.000 2.526 322 K HA -0.078 4.232 4.320 -0.017 0.000 0.267 322 K C 0.582 177.204 176.600 0.037 0.000 1.009 322 K CA 1.037 57.342 56.287 0.030 0.000 1.120 322 K CB 0.239 32.718 32.500 -0.033 0.000 0.797 322 K HN 0.922 nan 8.250 nan 0.000 0.476 323 S N 1.183 116.897 115.700 0.023 0.000 2.645 323 S HA 0.266 4.726 4.470 -0.017 0.000 0.266 323 S C 1.100 175.708 174.600 0.012 0.000 1.258 323 S CA -0.525 57.691 58.200 0.027 0.000 0.990 323 S CB 1.626 64.842 63.200 0.027 0.000 0.967 323 S HN 0.675 nan 8.310 nan 0.000 0.556 324 G N -0.106 108.706 108.800 0.020 0.000 3.327 324 G HA2 0.237 4.187 3.960 -0.017 0.000 0.240 324 G HA3 0.237 4.187 3.960 -0.017 0.000 0.240 324 G C 0.769 175.669 174.900 0.001 0.000 1.222 324 G CA -0.296 44.811 45.100 0.011 0.000 0.871 324 G HN 0.691 nan 8.290 nan 0.000 0.525 325 Q N -1.763 118.038 119.800 0.001 0.000 2.237 325 Q HA 0.060 4.390 4.340 -0.017 0.000 0.254 325 Q C 1.556 177.564 176.000 0.012 0.000 0.771 325 Q CA 0.242 56.048 55.803 0.004 0.000 0.958 325 Q CB -0.174 28.566 28.738 0.004 0.000 1.202 325 Q HN 0.140 nan 8.270 nan 0.000 0.492 326 T N 1.779 116.336 114.554 0.005 0.000 3.043 326 T HA 0.038 4.378 4.350 -0.017 0.000 0.263 326 T C 1.242 175.928 174.700 -0.023 0.000 1.094 326 T CA 0.795 62.899 62.100 0.007 0.000 1.127 326 T CB 0.094 68.966 68.868 0.008 0.000 0.905 326 T HN 0.170 nan 8.240 nan 0.000 0.490 327 K N 0.952 121.320 120.400 -0.053 0.000 2.684 327 K HA 0.314 4.624 4.320 -0.017 0.000 0.215 327 K C 0.768 177.316 176.600 -0.086 0.000 1.073 327 K CA 0.050 56.265 56.287 -0.120 0.000 1.197 327 K CB 0.044 32.441 32.500 -0.171 0.000 0.955 327 K HN 0.297 nan 8.250 nan 0.000 0.473 328 L N -0.996 120.205 121.223 -0.037 0.000 3.927 328 L HA 0.107 4.437 4.340 -0.017 0.000 0.388 328 L C 1.520 178.402 176.870 0.020 0.000 1.022 328 L CA -0.013 54.815 54.840 -0.020 0.000 1.497 328 L CB 0.151 42.202 42.059 -0.013 0.000 2.031 328 L HN 0.042 nan 8.230 nan 0.000 0.625 329 K N -0.141 120.295 120.400 0.060 0.000 2.005 329 K HA -0.125 4.185 4.320 -0.017 0.000 0.206 329 K C 2.001 178.670 176.600 0.115 0.000 1.044 329 K CA 1.593 57.978 56.287 0.164 0.000 0.942 329 K CB 0.023 32.611 32.500 0.148 0.000 0.727 329 K HN 0.172 nan 8.250 nan 0.000 0.439 330 S N 0.219 115.954 115.700 0.057 0.000 2.387 330 S HA -0.120 4.339 4.470 -0.017 0.000 0.230 330 S C 1.871 176.478 174.600 0.012 0.000 1.035 330 S CA 1.436 59.655 58.200 0.031 0.000 1.014 330 S CB -0.149 63.047 63.200 -0.006 0.000 0.836 330 S HN 0.191 nan 8.310 nan 0.000 0.466 331 V N 1.776 121.685 119.914 -0.007 0.000 2.591 331 V HA 0.029 4.138 4.120 -0.017 0.000 0.249 331 V C 2.329 178.428 176.094 0.008 0.000 1.053 331 V CA 1.136 63.433 62.300 -0.004 0.000 1.068 331 V CB -0.304 31.504 31.823 -0.026 0.000 0.689 331 V HN 0.502 nan 8.190 nan 0.000 0.462 332 L N 0.509 121.708 121.223 -0.039 0.000 2.044 332 L HA -0.036 4.293 4.340 -0.017 0.000 0.205 332 L C 2.539 179.347 176.870 -0.104 0.000 1.075 332 L CA 2.484 57.257 54.840 -0.110 0.000 0.747 332 L CB -1.134 40.776 42.059 -0.248 0.000 0.903 332 L HN 0.331 nan 8.230 nan 0.000 0.435 333 A N -0.483 122.259 122.820 -0.129 0.000 1.877 333 A HA -0.295 4.015 4.320 -0.017 0.000 0.216 333 A C 2.144 179.720 177.584 -0.012 0.000 1.186 333 A CA 1.819 53.815 52.037 -0.068 0.000 0.620 333 A CB -0.623 18.424 19.000 0.078 0.000 0.822 333 A HN 0.528 nan 8.150 nan 0.000 0.443 334 Q N -0.742 119.069 119.800 0.018 0.000 2.045 334 Q HA -0.211 4.119 4.340 -0.017 0.000 0.206 334 Q C 1.768 177.779 176.000 0.018 0.000 0.991 334 Q CA 2.411 58.224 55.803 0.018 0.000 0.851 334 Q CB -0.678 28.078 28.738 0.029 0.000 0.911 334 Q HN 0.698 nan 8.270 nan 0.000 0.418 335 F N -0.039 119.867 119.950 -0.072 0.000 2.087 335 F HA -0.263 4.253 4.527 -0.018 0.000 0.299 335 F C 1.528 177.286 175.800 -0.069 0.000 1.100 335 F CA 1.651 59.610 58.000 -0.068 0.000 1.226 335 F CB -0.383 38.569 39.000 -0.080 0.000 0.983 335 F HN 0.145 nan 8.300 nan 0.000 0.479 336 L N -0.048 120.924 121.223 -0.420 0.000 1.989 336 L HA -0.233 4.097 4.340 -0.017 0.000 0.211 336 L C 2.443 179.098 176.870 -0.358 0.000 1.071 336 L CA 1.324 55.862 54.840 -0.502 0.000 0.749 336 L CB -0.900 41.053 42.059 -0.177 0.000 0.890 336 L HN 0.064 nan 8.230 nan 0.000 0.431 337 V N -0.550 119.243 119.914 -0.201 0.000 3.078 337 V HA -0.225 3.885 4.120 -0.017 0.000 0.265 337 V C 1.297 177.303 176.094 -0.147 0.000 1.122 337 V CA 1.428 63.646 62.300 -0.137 0.000 1.141 337 V CB -0.487 31.294 31.823 -0.071 0.000 0.735 337 V HN 0.390 nan 8.190 nan 0.000 0.498 338 D N -0.274 120.009 120.400 -0.194 0.000 2.339 338 D HA 0.204 4.834 4.640 -0.017 0.000 0.217 338 D C 1.585 177.770 176.300 -0.192 0.000 1.050 338 D CA 0.847 54.757 54.000 -0.151 0.000 0.856 338 D CB 0.492 41.232 40.800 -0.100 0.000 0.922 338 D HN 0.434 nan 8.370 nan 0.000 0.518 339 A N -0.794 121.853 122.820 -0.289 0.000 2.470 339 A HA 0.550 4.859 4.320 -0.017 0.000 0.251 339 A C 1.564 179.038 177.584 -0.183 0.000 1.245 339 A CA 0.468 52.348 52.037 -0.262 0.000 0.932 339 A CB 0.187 18.936 19.000 -0.418 0.000 1.037 339 A HN 0.119 nan 8.150 nan 0.000 0.522 340 G N -0.303 108.402 108.800 -0.158 0.000 2.141 340 G HA2 -0.204 3.746 3.960 -0.017 0.000 0.242 340 G HA3 -0.204 3.746 3.960 -0.017 0.000 0.242 340 G C 0.045 174.874 174.900 -0.118 0.000 0.982 340 G CA 0.286 45.318 45.100 -0.114 0.000 0.662 340 G HN 0.477 nan 8.290 nan 0.000 0.527 341 I N 0.160 120.641 120.570 -0.149 0.000 2.440 341 I HA 0.341 4.501 4.170 -0.017 0.000 0.294 341 I C 0.755 176.807 176.117 -0.109 0.000 0.995 341 I CA -0.579 60.640 61.300 -0.135 0.000 1.306 341 I CB 1.638 39.545 38.000 -0.155 0.000 1.407 341 I HN 0.006 nan 8.210 nan 0.000 0.501 342 K N 7.481 127.822 120.400 -0.099 0.000 2.291 342 K HA 0.362 4.671 4.320 -0.017 0.000 0.242 342 K C -2.470 174.099 176.600 -0.052 0.000 1.098 342 K CA -1.685 54.559 56.287 -0.072 0.000 1.036 342 K CB 0.488 32.943 32.500 -0.076 0.000 1.655 342 K HN 0.201 nan 8.250 nan 0.000 0.432 343 P HA -0.154 nan 4.420 nan 0.000 0.264 343 P C 0.224 177.549 177.300 0.043 0.000 1.183 343 P CA 0.012 63.138 63.100 0.044 0.000 0.763 343 P CB 1.205 32.966 31.700 0.101 0.000 0.807 344 V N 2.057 122.007 119.914 0.060 0.000 3.151 344 V HA 0.208 4.318 4.120 -0.017 0.000 0.241 344 V C 0.360 176.521 176.094 0.111 0.000 1.173 344 V CA 1.446 63.789 62.300 0.072 0.000 1.154 344 V CB 0.438 32.302 31.823 0.068 0.000 0.898 344 V HN 0.556 nan 8.190 nan 0.000 0.473 345 S N -0.154 115.638 115.700 0.154 0.000 2.548 345 S HA 0.768 5.228 4.470 -0.017 0.000 0.276 345 S C -1.430 173.223 174.600 0.089 0.000 1.129 345 S CA -0.552 57.723 58.200 0.124 0.000 0.931 345 S CB 1.548 64.838 63.200 0.151 0.000 1.068 345 S HN 0.264 nan 8.310 nan 0.000 0.480 346 I N 3.371 123.936 120.570 -0.008 0.000 2.468 346 I HA 0.666 4.825 4.170 -0.017 0.000 0.285 346 I C -0.070 175.938 176.117 -0.181 0.000 1.039 346 I CA -0.325 60.854 61.300 -0.202 0.000 1.074 346 I CB 1.584 39.495 38.000 -0.148 0.000 1.228 346 I HN 0.777 nan 8.210 nan 0.000 0.436 347 A N 3.830 126.516 122.820 -0.224 0.000 2.330 347 A HA 0.895 5.205 4.320 -0.017 0.000 0.327 347 A C -0.465 177.051 177.584 -0.114 0.000 1.155 347 A CA -0.492 51.477 52.037 -0.115 0.000 0.803 347 A CB 1.159 20.126 19.000 -0.055 0.000 1.208 347 A HN 0.521 nan 8.150 nan 0.000 0.477 348 S N 1.231 116.907 115.700 -0.040 0.000 2.596 348 S HA 0.413 4.873 4.470 -0.017 0.000 0.318 348 S C -0.002 174.659 174.600 0.102 0.000 1.097 348 S CA -0.331 57.872 58.200 0.006 0.000 1.080 348 S CB 0.345 63.539 63.200 -0.010 0.000 0.991 348 S HN 0.626 nan 8.310 nan 0.000 0.471 349 Y N 3.705 123.988 120.300 -0.028 0.000 2.229 349 Y HA -0.072 4.470 4.550 -0.013 0.000 0.203 349 Y C 1.445 177.349 175.900 0.006 0.000 0.940 349 Y CA 1.896 59.992 58.100 -0.007 0.000 0.928 349 Y CB 0.017 38.472 38.460 -0.008 0.000 0.947 349 Y HN 0.786 nan 8.280 nan 0.000 0.549 350 N N -0.366 118.540 118.700 0.344 0.000 4.195 350 N HA -0.215 4.515 4.740 -0.017 0.000 0.319 350 N C -1.318 174.309 175.510 0.195 0.000 2.216 350 N CA 0.419 53.587 53.050 0.197 0.000 2.831 350 N CB -0.827 37.721 38.487 0.101 0.000 0.333 350 N HN 0.764 nan 8.380 nan 0.000 0.619 412 K N 0.890 121.396 120.400 0.175 0.000 2.480 412 K HA 0.781 5.091 4.320 -0.017 0.000 0.258 412 K C -1.199 175.515 176.600 0.190 0.000 0.990 412 K CA -0.884 55.641 56.287 0.397 0.000 0.857 412 K CB 2.272 34.939 32.500 0.278 0.000 1.384 412 K HN 0.587 nan 8.250 nan 0.000 0.446 413 V N -1.967 118.055 119.914 0.180 0.000 2.769 413 V HA 0.951 5.060 4.120 -0.017 0.000 0.312 413 V C -0.989 175.178 176.094 0.122 0.000 1.061 413 V CA -0.681 61.626 62.300 0.013 0.000 0.931 413 V CB 1.538 33.311 31.823 -0.084 0.000 1.010 413 V HN 0.862 nan 8.190 nan 0.000 0.433 414 A N 5.543 128.307 122.820 -0.093 0.000 2.435 414 A HA 0.966 5.275 4.320 -0.017 0.000 0.304 414 A C -0.809 176.520 177.584 -0.425 0.000 1.064 414 A CA -0.778 51.220 52.037 -0.065 0.000 0.727 414 A CB 2.163 21.144 19.000 -0.032 0.000 1.284 414 A HN 0.926 nan 8.150 nan 0.000 0.415 415 M N 1.808 121.099 119.600 -0.515 0.000 2.446 415 M HA 0.417 4.886 4.480 -0.017 0.000 0.294 415 M C -1.965 174.186 176.300 -0.249 0.000 1.158 415 M CA -0.325 54.584 55.300 -0.651 0.000 0.899 415 M CB 2.235 33.917 32.600 -1.529 0.000 1.687 415 M HN 0.751 nan 8.290 nan 0.000 0.455 416 D N 2.419 122.720 120.400 -0.166 0.000 2.788 416 D HA 0.313 4.942 4.640 -0.017 0.000 0.247 416 D C -0.877 175.313 176.300 -0.183 0.000 1.236 416 D CA -0.380 53.510 54.000 -0.184 0.000 0.898 416 D CB 2.265 43.009 40.800 -0.093 0.000 1.401 416 D HN 0.340 nan 8.370 nan 0.000 0.549 417 E N 1.729 121.769 120.200 -0.266 0.000 2.133 417 E HA 0.277 4.617 4.350 -0.017 0.000 0.274 417 E C -1.000 175.456 176.600 -0.239 0.000 0.930 417 E CA -0.606 55.718 56.400 -0.127 0.000 0.770 417 E CB 1.593 31.261 29.700 -0.054 0.000 1.104 417 E HN 0.358 nan 8.360 nan 0.000 0.403 418 Y N 1.926 122.285 120.300 0.099 0.000 2.328 418 Y HA 0.267 4.809 4.550 -0.012 0.000 0.336 418 Y C -0.483 175.542 175.900 0.208 0.000 0.960 418 Y CA -0.820 57.356 58.100 0.127 0.000 1.134 418 Y CB 1.271 39.790 38.460 0.100 0.000 1.166 418 Y HN 0.434 nan 8.280 nan 0.000 0.464 419 Y N 3.752 124.154 120.300 0.171 0.000 2.356 419 Y HA 0.552 5.092 4.550 -0.017 0.000 0.334 419 Y C -0.340 175.648 175.900 0.147 0.000 0.958 419 Y CA -0.618 57.571 58.100 0.148 0.000 1.196 419 Y CB 0.850 39.379 38.460 0.114 0.000 1.137 419 Y HN 0.653 nan 8.280 nan 0.000 0.485 420 S N 3.998 119.663 115.700 -0.059 0.000 2.526 420 S HA 0.447 4.907 4.470 -0.017 0.000 0.293 420 S C -1.081 173.338 174.600 -0.301 0.000 1.092 420 S CA -1.132 56.996 58.200 -0.119 0.000 0.980 420 S CB 1.990 65.174 63.200 -0.027 0.000 1.048 420 S HN 0.737 nan 8.310 nan 0.000 0.483 421 E N 1.582 121.590 120.200 -0.321 0.000 2.338 421 E HA 0.325 4.664 4.350 -0.017 0.000 0.272 421 E C -0.355 176.053 176.600 -0.320 0.000 1.029 421 E CA -0.207 55.907 56.400 -0.475 0.000 0.872 421 E CB 0.692 30.161 29.700 -0.385 0.000 1.015 421 E HN 0.509 nan 8.360 nan 0.000 0.417 422 L N 2.103 123.120 121.223 -0.343 0.000 2.693 422 L HA 0.460 4.790 4.340 -0.017 0.000 0.253 422 L C 0.525 177.299 176.870 -0.160 0.000 1.155 422 L CA -1.041 53.684 54.840 -0.191 0.000 1.026 422 L CB 0.598 42.579 42.059 -0.130 0.000 1.817 422 L HN 0.541 nan 8.230 nan 0.000 0.556 423 M N 0.949 120.489 119.600 -0.099 0.000 2.180 423 M HA 0.332 4.802 4.480 -0.017 0.000 0.358 423 M C -0.352 175.916 176.300 -0.054 0.000 1.233 423 M CA -0.118 55.140 55.300 -0.071 0.000 1.114 423 M CB 0.772 33.343 32.600 -0.049 0.000 1.594 423 M HN 0.473 nan 8.290 nan 0.000 0.467 424 L N 4.393 125.589 121.223 -0.045 0.000 3.548 424 L HA -0.225 4.105 4.340 -0.017 0.000 0.443 424 L C 0.838 177.704 176.870 -0.008 0.000 1.286 424 L CA 0.654 55.481 54.840 -0.021 0.000 0.863 424 L CB -2.562 39.492 42.059 -0.010 0.000 1.734 424 L HN 1.302 nan 8.230 nan 0.000 0.873 425 G N -1.615 107.171 108.800 -0.022 0.000 2.184 425 G HA2 -0.204 3.746 3.960 -0.017 0.000 0.264 425 G HA3 -0.204 3.746 3.960 -0.017 0.000 0.264 425 G C 0.617 175.570 174.900 0.089 0.000 0.975 425 G CA 0.268 45.390 45.100 0.036 0.000 0.642 425 G HN 1.163 nan 8.290 nan 0.000 0.536 426 G N -0.821 107.975 108.800 -0.007 0.000 2.539 426 G HA2 0.565 4.515 3.960 -0.017 0.000 0.258 426 G HA3 0.565 4.515 3.960 -0.017 0.000 0.258 426 G C -0.404 174.426 174.900 -0.117 0.000 1.202 426 G CA -0.223 44.897 45.100 0.034 0.000 0.851 426 G HN 0.501 nan 8.290 nan 0.000 0.556 427 H N -0.023 119.017 119.070 -0.049 0.000 2.895 427 H HA 0.332 4.877 4.556 -0.018 0.000 0.373 427 H C -0.814 174.493 175.328 -0.035 0.000 1.174 427 H CA -0.723 55.245 56.048 -0.133 0.000 1.144 427 H CB 2.717 32.370 29.762 -0.182 0.000 1.793 427 H HN 0.602 nan 8.280 nan 0.000 0.551 428 N N 1.540 120.266 118.700 0.044 0.000 2.249 428 N HA 0.218 4.948 4.740 -0.017 0.000 0.296 428 N C -1.314 174.322 175.510 0.211 0.000 1.051 428 N CA -0.535 52.582 53.050 0.112 0.000 0.815 428 N CB 2.888 41.407 38.487 0.053 0.000 1.487 428 N HN 0.589 nan 8.380 nan 0.000 0.475 429 R N 4.011 124.657 120.500 0.243 0.000 2.409 429 R HA 0.473 4.803 4.340 -0.017 0.000 0.313 429 R C -0.677 175.739 176.300 0.192 0.000 0.953 429 R CA -0.633 55.635 56.100 0.280 0.000 0.849 429 R CB 0.852 31.307 30.300 0.259 0.000 1.171 429 R HN 0.535 nan 8.270 nan 0.000 0.458 430 I N 2.296 122.998 120.570 0.220 0.000 2.441 430 I HA 0.340 4.499 4.170 -0.017 0.000 0.295 430 I C -0.260 175.984 176.117 0.212 0.000 0.994 430 I CA -0.665 60.746 61.300 0.186 0.000 1.144 430 I CB 1.958 40.059 38.000 0.168 0.000 1.314 430 I HN 0.506 nan 8.210 nan 0.000 0.445 431 S N 6.482 122.266 115.700 0.139 0.000 2.596 431 S HA 0.580 5.040 4.470 -0.017 0.000 0.318 431 S C -0.339 174.316 174.600 0.091 0.000 1.097 431 S CA -0.526 57.737 58.200 0.105 0.000 1.080 431 S CB 1.505 64.738 63.200 0.054 0.000 0.991 431 S HN 0.291 nan 8.310 nan 0.000 0.471 432 I N 4.167 124.797 120.570 0.100 0.000 2.328 432 I HA 0.273 4.433 4.170 -0.017 0.000 0.287 432 I C 0.158 176.282 176.117 0.011 0.000 1.012 432 I CA -0.278 61.064 61.300 0.070 0.000 1.195 432 I CB 0.719 38.781 38.000 0.104 0.000 1.350 432 I HN 0.700 nan 8.210 nan 0.000 0.464 433 H N 6.841 125.858 119.070 -0.087 0.000 2.476 433 H HA 0.397 4.942 4.556 -0.017 0.000 0.328 433 H C -1.264 174.015 175.328 -0.081 0.000 1.073 433 H CA -0.351 55.612 56.048 -0.141 0.000 1.229 433 H CB 1.586 31.273 29.762 -0.125 0.000 1.432 433 H HN 0.509 nan 8.280 nan 0.000 0.477 434 N N 4.054 122.542 118.700 -0.354 0.000 2.296 434 N HA 0.327 5.056 4.740 -0.017 0.000 0.294 434 N C -1.775 173.604 175.510 -0.218 0.000 1.033 434 N CA -0.474 52.467 53.050 -0.182 0.000 0.839 434 N CB 1.908 40.334 38.487 -0.102 0.000 1.395 434 N HN 0.281 nan 8.380 nan 0.000 0.479 435 V N 2.310 122.179 119.914 -0.074 0.000 2.760 435 V HA 0.739 4.848 4.120 -0.017 0.000 0.309 435 V C -0.594 175.510 176.094 0.017 0.000 1.077 435 V CA -0.609 61.675 62.300 -0.026 0.000 0.910 435 V CB 1.129 32.969 31.823 0.029 0.000 1.008 435 V HN 1.068 nan 8.190 nan 0.000 0.424 436 C N 2.071 121.388 119.300 0.029 0.000 2.885 436 C HA 0.557 5.006 4.460 -0.017 0.000 0.343 436 C C -0.951 174.066 174.990 0.045 0.000 1.168 436 C CA -0.967 58.074 59.018 0.038 0.000 1.106 436 C CB 0.783 28.545 27.740 0.037 0.000 1.362 436 C HN 1.049 nan 8.230 nan 0.000 0.514 437 E N 1.761 121.985 120.200 0.041 0.000 2.217 437 E HA 0.336 4.676 4.350 -0.017 0.000 0.279 437 E C 1.022 177.642 176.600 0.034 0.000 1.068 437 E CA 0.538 56.960 56.400 0.037 0.000 0.882 437 E CB 0.673 30.387 29.700 0.022 0.000 1.039 437 E HN 0.635 nan 8.360 nan 0.000 0.418 438 D N 2.480 122.900 120.400 0.035 0.000 2.363 438 D HA -0.063 4.567 4.640 -0.017 0.000 0.226 438 D C 0.673 176.992 176.300 0.032 0.000 1.020 438 D CA 0.300 54.321 54.000 0.035 0.000 0.892 438 D CB 0.056 40.878 40.800 0.036 0.000 0.900 438 D HN 0.278 nan 8.370 nan 0.000 0.531 439 S N -0.036 115.678 115.700 0.022 0.000 2.436 439 S HA 0.116 4.576 4.470 -0.017 0.000 0.228 439 S C 1.782 176.396 174.600 0.023 0.000 1.014 439 S CA 0.004 58.214 58.200 0.016 0.000 0.950 439 S CB -0.072 63.128 63.200 -0.000 0.000 0.784 439 S HN 0.301 nan 8.310 nan 0.000 0.504 440 L N 0.505 121.744 121.223 0.026 0.000 2.610 440 L HA 0.101 4.430 4.340 -0.017 0.000 0.232 440 L C 1.531 178.436 176.870 0.059 0.000 1.149 440 L CA 0.271 55.133 54.840 0.036 0.000 0.872 440 L CB -0.055 42.024 42.059 0.034 0.000 0.992 440 L HN 0.262 nan 8.230 nan 0.000 0.447 441 L N -1.206 120.051 121.223 0.057 0.000 2.526 441 L HA 0.258 4.588 4.340 -0.017 0.000 0.210 441 L C 2.455 179.371 176.870 0.076 0.000 1.048 441 L CA 1.236 56.118 54.840 0.071 0.000 0.852 441 L CB -0.366 41.730 42.059 0.061 0.000 1.128 441 L HN 0.024 nan 8.230 nan 0.000 0.482 442 A N -1.322 121.534 122.820 0.060 0.000 1.969 442 A HA -0.126 4.184 4.320 -0.017 0.000 0.218 442 A C 2.170 179.785 177.584 0.052 0.000 1.169 442 A CA 2.170 54.243 52.037 0.061 0.000 0.635 442 A CB -0.873 18.155 19.000 0.045 0.000 0.810 442 A HN 0.411 nan 8.150 nan 0.000 0.445 443 T N 0.705 115.286 114.554 0.044 0.000 2.668 443 T HA -0.072 4.268 4.350 -0.017 0.000 0.262 443 T C -0.173 174.553 174.700 0.044 0.000 1.045 443 T CA 1.690 63.813 62.100 0.039 0.000 1.152 443 T CB -1.062 67.825 68.868 0.033 0.000 0.864 443 T HN 0.482 nan 8.240 nan 0.000 0.419 444 P HA -0.038 nan 4.420 nan 0.000 0.219 444 P C 1.755 179.056 177.300 0.001 0.000 1.146 444 P CA 0.890 64.026 63.100 0.061 0.000 0.808 444 P CB -0.176 31.588 31.700 0.107 0.000 0.779 445 L N -0.945 120.298 121.223 0.034 0.000 2.093 445 L HA -0.063 4.267 4.340 -0.017 0.000 0.208 445 L C 2.555 179.350 176.870 -0.126 0.000 1.085 445 L CA 1.208 56.054 54.840 0.010 0.000 0.755 445 L CB -0.499 41.657 42.059 0.163 0.000 0.904 445 L HN -0.205 nan 8.230 nan 0.000 0.435 446 I N -0.302 120.241 120.570 -0.044 0.000 2.252 446 I HA -0.305 3.854 4.170 -0.017 0.000 0.245 446 I C 2.355 178.438 176.117 -0.057 0.000 1.102 446 I CA 1.215 62.492 61.300 -0.039 0.000 1.385 446 I CB -0.151 37.857 38.000 0.012 0.000 1.064 446 I HN 0.267 nan 8.210 nan 0.000 0.414 447 I N 0.705 121.245 120.570 -0.051 0.000 2.058 447 I HA -0.357 3.802 4.170 -0.017 0.000 0.235 447 I C 2.232 178.262 176.117 -0.144 0.000 1.053 447 I CA 1.604 62.878 61.300 -0.044 0.000 1.313 447 I CB -0.619 37.294 38.000 -0.146 0.000 1.039 447 I HN 0.222 nan 8.210 nan 0.000 0.396 448 D N 0.728 120.942 120.400 -0.310 0.000 2.192 448 D HA -0.236 4.394 4.640 -0.017 0.000 0.189 448 D C 2.011 177.877 176.300 -0.724 0.000 1.007 448 D CA 1.397 55.059 54.000 -0.564 0.000 0.859 448 D CB -0.522 39.782 40.800 -0.826 0.000 0.936 448 D HN 0.091 nan 8.370 nan 0.000 0.447 449 L N 0.664 121.442 121.223 -0.741 0.000 1.997 449 L HA -0.188 4.142 4.340 -0.017 0.000 0.216 449 L C 2.505 179.251 176.870 -0.207 0.000 1.074 449 L CA 1.448 55.997 54.840 -0.485 0.000 0.763 449 L CB -1.052 40.874 42.059 -0.221 0.000 0.890 449 L HN 0.139 nan 8.230 nan 0.000 0.434 450 L N -2.217 118.950 121.223 -0.093 0.000 2.017 450 L HA -0.225 4.105 4.340 -0.017 0.000 0.208 450 L C 2.445 179.334 176.870 0.031 0.000 1.073 450 L CA 0.953 55.792 54.840 -0.002 0.000 0.745 450 L CB -0.809 41.289 42.059 0.065 0.000 0.894 450 L HN 0.077 nan 8.230 nan 0.000 0.432 451 V N -0.496 119.460 119.914 0.071 0.000 2.255 451 V HA -0.326 3.784 4.120 -0.017 0.000 0.247 451 V C 2.632 178.774 176.094 0.079 0.000 1.051 451 V CA 1.738 64.097 62.300 0.098 0.000 1.018 451 V CB -0.433 31.420 31.823 0.049 0.000 0.641 451 V HN 0.375 nan 8.190 nan 0.000 0.445 452 M N 0.244 119.836 119.600 -0.014 0.000 2.159 452 M HA -0.121 4.349 4.480 -0.017 0.000 0.263 452 M C 2.444 178.830 176.300 0.144 0.000 1.063 452 M CA 2.422 57.750 55.300 0.047 0.000 1.110 452 M CB -1.609 30.971 32.600 -0.033 0.000 1.374 452 M HN 0.633 nan 8.290 nan 0.000 0.411 453 T N -1.290 113.324 114.554 0.099 0.000 3.085 453 T HA -0.088 4.252 4.350 -0.017 0.000 0.263 453 T C 1.655 176.470 174.700 0.192 0.000 1.127 453 T CA 1.045 63.227 62.100 0.136 0.000 1.103 453 T CB 0.090 69.029 68.868 0.118 0.000 0.921 453 T HN 0.264 nan 8.240 nan 0.000 0.510 454 E N 0.374 120.674 120.200 0.168 0.000 2.033 454 E HA -0.040 4.300 4.350 -0.017 0.000 0.189 454 E C 1.740 178.460 176.600 0.200 0.000 0.979 454 E CA 0.785 57.279 56.400 0.157 0.000 0.802 454 E CB -0.607 29.154 29.700 0.102 0.000 0.763 454 E HN 0.599 nan 8.360 nan 0.000 0.449 455 F N 1.448 121.443 119.950 0.075 0.000 2.065 455 F HA -0.287 4.229 4.527 -0.017 0.000 0.298 455 F C 2.602 178.468 175.800 0.110 0.000 1.112 455 F CA 1.982 60.023 58.000 0.069 0.000 1.212 455 F CB -0.494 38.535 39.000 0.049 0.000 0.975 455 F HN 0.106 nan 8.300 nan 0.000 0.476 456 C N -0.332 119.220 119.300 0.420 0.000 2.413 456 C HA -0.164 4.286 4.460 -0.017 0.000 0.292 456 C C 2.661 177.832 174.990 0.303 0.000 1.435 456 C CA 1.694 60.911 59.018 0.332 0.000 1.791 456 C CB -1.848 26.059 27.740 0.278 0.000 1.784 456 C HN 0.597 nan 8.230 nan 0.000 0.548 457 T N -0.805 113.958 114.554 0.348 0.000 3.100 457 T HA 0.065 4.405 4.350 -0.017 0.000 0.253 457 T C 1.394 176.168 174.700 0.123 0.000 1.118 457 T CA 0.593 62.949 62.100 0.427 0.000 1.058 457 T CB -0.176 68.885 68.868 0.321 0.000 0.953 457 T HN 0.556 nan 8.240 nan 0.000 0.515 458 R N 0.426 120.916 120.500 -0.017 0.000 2.696 458 R HA 0.373 4.703 4.340 -0.017 0.000 0.355 458 R C -1.074 175.119 176.300 -0.177 0.000 1.138 458 R CA -0.071 55.957 56.100 -0.120 0.000 1.059 458 R CB 1.100 31.289 30.300 -0.186 0.000 1.380 458 R HN 0.099 nan 8.270 nan 0.000 0.578 459 V N 1.335 121.171 119.914 -0.130 0.000 2.488 459 V HA 0.234 4.344 4.120 -0.017 0.000 0.293 459 V C -0.580 175.470 176.094 -0.073 0.000 1.027 459 V CA -0.661 61.559 62.300 -0.133 0.000 0.862 459 V CB 1.901 33.602 31.823 -0.203 0.000 1.008 459 V HN 0.239 nan 8.190 nan 0.000 0.428 460 S N 4.739 120.505 115.700 0.111 0.000 2.537 460 S HA 0.853 5.313 4.470 -0.017 0.000 0.301 460 S C -0.819 174.086 174.600 0.508 0.000 1.092 460 S CA -0.749 57.601 58.200 0.250 0.000 1.048 460 S CB 1.704 65.018 63.200 0.190 0.000 1.053 460 S HN 0.741 nan 8.310 nan 0.000 0.501 461 Y N -0.500 120.028 120.300 0.380 0.000 2.528 461 Y HA 0.781 5.321 4.550 -0.017 0.000 0.335 461 Y C -0.549 175.387 175.900 0.059 0.000 1.093 461 Y CA -1.214 57.045 58.100 0.264 0.000 1.134 461 Y CB 1.323 39.971 38.460 0.313 0.000 1.253 461 Y HN 0.652 nan 8.280 nan 0.000 0.478 462 K N 2.966 123.285 120.400 -0.136 0.000 2.535 462 K HA 0.269 4.579 4.320 -0.017 0.000 0.253 462 K C -1.404 175.119 176.600 -0.129 0.000 0.953 462 K CA -0.822 55.236 56.287 -0.383 0.000 0.863 462 K CB 1.210 33.215 32.500 -0.825 0.000 1.111 462 K HN 0.818 nan 8.250 nan 0.000 0.431 463 K N 3.885 124.218 120.400 -0.111 0.000 2.292 463 K HA 0.169 4.479 4.320 -0.017 0.000 0.290 463 K C -0.991 175.447 176.600 -0.271 0.000 1.083 463 K CA -0.358 55.786 56.287 -0.238 0.000 0.918 463 K CB 0.778 33.230 32.500 -0.081 0.000 1.089 463 K HN 0.268 nan 8.250 nan 0.000 0.473 464 V N 3.982 123.704 119.914 -0.319 0.000 2.435 464 V HA 0.097 4.207 4.120 -0.017 0.000 0.290 464 V C -0.310 175.679 176.094 -0.176 0.000 1.030 464 V CA -0.606 61.568 62.300 -0.211 0.000 0.881 464 V CB 1.609 33.334 31.823 -0.163 0.000 0.983 464 V HN 0.722 nan 8.190 nan 0.000 0.445 465 D N 6.646 126.972 120.400 -0.123 0.000 2.540 465 D HA 0.336 4.966 4.640 -0.017 0.000 0.251 465 D C -1.592 174.667 176.300 -0.068 0.000 1.159 465 D CA -2.017 51.928 54.000 -0.091 0.000 0.974 465 D CB 1.503 42.259 40.800 -0.074 0.000 0.996 465 D HN 0.204 nan 8.370 nan 0.000 0.512 466 P HA -0.281 nan 4.420 nan 0.000 0.230 466 P C 1.149 178.428 177.300 -0.035 0.000 1.153 466 P CA 1.343 64.416 63.100 -0.045 0.000 0.882 466 P CB 0.177 31.854 31.700 -0.039 0.000 0.760 467 V N -7.158 112.736 119.914 -0.035 0.000 3.376 467 V HA 0.326 4.435 4.120 -0.017 0.000 0.313 467 V C 1.059 177.136 176.094 -0.028 0.000 1.393 467 V CA 0.515 62.799 62.300 -0.027 0.000 1.125 467 V CB -0.268 31.541 31.823 -0.023 0.000 1.037 467 V HN 0.091 nan 8.190 nan 0.000 0.440 468 K N -0.521 119.858 120.400 -0.035 0.000 3.037 468 K HA 0.360 4.669 4.320 -0.017 0.000 0.267 468 K C -0.235 176.338 176.600 -0.046 0.000 2.485 468 K CA 0.094 56.360 56.287 -0.035 0.000 1.453 468 K CB 0.779 33.258 32.500 -0.035 0.000 2.739 468 K HN 0.318 nan 8.250 nan 0.000 0.418 469 E N -0.060 120.105 120.200 -0.058 0.000 5.926 469 E HA -0.111 4.228 4.350 -0.017 0.000 0.524 469 E C -1.694 174.856 176.600 -0.083 0.000 1.330 469 E CA 0.093 56.445 56.400 -0.080 0.000 2.931 469 E CB -0.817 28.834 29.700 -0.082 0.000 1.034 469 E HN 0.325 nan 8.360 nan 0.000 0.314 470 D N 0.589 120.925 120.400 -0.107 0.000 2.472 470 D HA 0.401 5.031 4.640 -0.017 0.000 0.234 470 D C -0.664 175.576 176.300 -0.099 0.000 1.088 470 D CA 0.300 54.236 54.000 -0.107 0.000 0.882 470 D CB 0.835 41.547 40.800 -0.146 0.000 1.037 470 D HN 0.589 nan 8.370 nan 0.000 0.520 471 A N 3.123 125.904 122.820 -0.065 0.000 3.395 471 A HA 0.356 4.665 4.320 -0.017 0.000 0.280 471 A C 1.149 178.708 177.584 -0.041 0.000 2.142 471 A CA 0.644 52.654 52.037 -0.046 0.000 1.474 471 A CB -1.236 17.747 19.000 -0.029 0.000 0.834 471 A HN 0.719 nan 8.150 nan 0.000 0.574 472 G N 0.315 109.076 108.800 -0.065 0.000 3.255 472 G HA2 0.112 4.061 3.960 -0.017 0.000 0.673 472 G HA3 0.112 4.061 3.960 -0.017 0.000 0.673 472 G C -0.268 174.624 174.900 -0.013 0.000 0.995 472 G CA 0.246 45.322 45.100 -0.040 0.000 0.988 472 G HN 1.352 nan 8.290 nan 0.000 0.540 473 K N 1.366 121.758 120.400 -0.012 0.000 1.848 473 K HA 0.003 4.312 4.320 -0.017 0.000 0.551 473 K C -0.026 176.572 176.600 -0.003 0.000 1.767 473 K CA -0.534 55.798 56.287 0.075 0.000 1.099 473 K CB -1.104 31.406 32.500 0.017 0.000 1.791 473 K HN 0.421 nan 8.250 nan 0.000 0.403 474 F N 1.698 121.599 119.950 -0.082 0.000 2.532 474 F HA 0.308 4.825 4.527 -0.017 0.000 0.323 474 F C 1.483 177.174 175.800 -0.181 0.000 1.234 474 F CA 0.348 58.271 58.000 -0.128 0.000 1.323 474 F CB 0.446 39.408 39.000 -0.064 0.000 1.183 474 F HN 0.160 nan 8.300 nan 0.000 0.589 475 E N 0.430 120.538 120.200 -0.154 0.000 2.293 475 E HA 0.256 4.595 4.350 -0.017 0.000 0.270 475 E C -0.957 175.664 176.600 0.035 0.000 0.879 475 E CA -0.991 55.289 56.400 -0.199 0.000 0.756 475 E CB 1.749 31.127 29.700 -0.537 0.000 1.208 475 E HN 0.397 nan 8.360 nan 0.000 0.428 476 N N 0.889 119.694 118.700 0.175 0.000 2.399 476 N HA 0.227 4.957 4.740 -0.017 0.000 0.250 476 N C 0.050 175.976 175.510 0.693 0.000 1.272 476 N CA 0.007 53.240 53.050 0.305 0.000 0.928 476 N CB 0.377 38.902 38.487 0.064 0.000 1.158 476 N HN 0.336 nan 8.380 nan 0.000 0.463 477 F N 0.741 121.160 119.950 0.782 0.000 2.589 477 F HA -0.132 4.385 4.527 -0.017 0.000 0.352 477 F C 1.038 177.221 175.800 0.638 0.000 1.168 477 F CA -0.607 57.776 58.000 0.637 0.000 1.353 477 F CB 0.287 39.488 39.000 0.335 0.000 1.116 477 F HN 0.413 nan 8.300 nan 0.000 0.608 478 Y N 7.117 127.682 120.300 0.441 0.000 2.729 478 Y HA 0.003 4.543 4.550 -0.018 0.000 0.331 478 Y C -1.472 174.627 175.900 0.332 0.000 1.208 478 Y CA -2.861 55.400 58.100 0.268 0.000 1.521 478 Y CB 0.012 38.503 38.460 0.050 0.000 1.233 478 Y HN 0.289 nan 8.280 nan 0.000 0.539 479 P HA -0.333 nan 4.420 nan 0.000 0.232 479 P C 0.158 177.446 177.300 -0.021 0.000 1.135 479 P CA 2.051 65.209 63.100 0.097 0.000 0.969 479 P CB -0.377 31.197 31.700 -0.210 0.000 0.777 480 V N 1.058 120.659 119.914 -0.521 0.000 2.409 480 V HA -0.079 4.031 4.120 -0.017 0.000 0.270 480 V C 1.121 177.098 176.094 -0.196 0.000 1.019 480 V CA 0.188 62.287 62.300 -0.336 0.000 1.066 480 V CB -0.856 30.768 31.823 -0.332 0.000 1.021 480 V HN -0.079 nan 8.190 nan 0.000 0.476 481 L N 5.420 126.547 121.223 -0.159 0.000 2.416 481 L HA 0.097 4.427 4.340 -0.017 0.000 0.243 481 L C 1.873 178.686 176.870 -0.096 0.000 1.373 481 L CA 0.661 55.391 54.840 -0.184 0.000 1.227 481 L CB -0.889 41.091 42.059 -0.132 0.000 1.428 481 L HN 0.828 nan 8.230 nan 0.000 0.425 482 T N -4.251 110.193 114.554 -0.184 0.000 3.541 482 T HA -0.053 4.287 4.350 -0.017 0.000 0.255 482 T C 1.296 175.885 174.700 -0.184 0.000 1.158 482 T CA 0.656 62.660 62.100 -0.160 0.000 1.000 482 T CB -0.760 67.975 68.868 -0.220 0.000 1.008 482 T HN 0.425 nan 8.240 nan 0.000 0.568 483 F N -0.158 119.677 119.950 -0.193 0.000 2.446 483 F HA 0.305 4.821 4.527 -0.018 0.000 0.292 483 F C 1.267 177.072 175.800 0.009 0.000 1.096 483 F CA -0.442 57.454 58.000 -0.173 0.000 1.438 483 F CB 0.368 39.219 39.000 -0.248 0.000 1.107 483 F HN 0.187 nan 8.300 nan 0.000 0.546 484 L N -0.241 121.177 121.223 0.326 0.000 2.675 484 L HA -0.009 4.320 4.340 -0.017 0.000 0.239 484 L C 1.904 178.972 176.870 0.329 0.000 1.151 484 L CA 0.777 55.912 54.840 0.492 0.000 0.905 484 L CB -1.392 40.906 42.059 0.400 0.000 1.057 484 L HN -0.077 nan 8.230 nan 0.000 0.435 485 S N -1.340 114.442 115.700 0.136 0.000 2.469 485 S HA -0.210 4.249 4.470 -0.017 0.000 0.238 485 S C 1.792 176.373 174.600 -0.032 0.000 0.998 485 S CA 0.665 58.897 58.200 0.053 0.000 0.957 485 S CB -0.432 62.771 63.200 0.006 0.000 0.764 485 S HN 0.612 nan 8.310 nan 0.000 0.514 486 Y N 0.014 120.081 120.300 -0.388 0.000 2.509 486 Y HA -0.039 4.501 4.550 -0.015 0.000 0.293 486 Y C 1.338 176.865 175.900 -0.621 0.000 1.133 486 Y CA 0.983 58.688 58.100 -0.659 0.000 1.283 486 Y CB 0.068 37.817 38.460 -1.185 0.000 1.001 486 Y HN 0.329 nan 8.280 nan 0.000 0.555 487 W N -0.335 121.083 121.300 0.198 0.000 3.127 487 W HA 0.316 4.964 4.660 -0.019 0.000 0.344 487 W C -1.046 175.508 176.519 0.057 0.000 1.151 487 W CA -0.154 57.265 57.345 0.123 0.000 1.765 487 W CB 0.299 29.857 29.460 0.163 0.000 1.085 487 W HN -0.086 nan 8.180 nan 0.000 0.596 488 L N 1.075 122.410 121.223 0.187 0.000 2.349 488 L HA 0.292 4.621 4.340 -0.017 0.000 0.278 488 L C 1.495 178.404 176.870 0.066 0.000 0.996 488 L CA -0.626 54.295 54.840 0.136 0.000 0.825 488 L CB 1.505 43.658 42.059 0.157 0.000 1.243 488 L HN -0.305 nan 8.230 nan 0.000 0.412 489 K N 3.017 123.450 120.400 0.055 0.000 2.074 489 K HA -0.053 4.257 4.320 -0.017 0.000 0.209 489 K C 0.569 177.195 176.600 0.043 0.000 1.048 489 K CA 1.622 57.930 56.287 0.034 0.000 0.926 489 K CB 0.235 32.760 32.500 0.041 0.000 0.713 489 K HN 0.681 nan 8.250 nan 0.000 0.444 490 A N 2.386 125.244 122.820 0.063 0.000 3.232 490 A HA 0.356 4.665 4.320 -0.017 0.000 0.312 490 A C -2.455 175.176 177.584 0.079 0.000 1.185 490 A CA -1.525 50.554 52.037 0.070 0.000 1.011 490 A CB 0.280 19.331 19.000 0.085 0.000 1.096 490 A HN 0.059 nan 8.150 nan 0.000 0.543 491 P HA -0.116 nan 4.420 nan 0.000 0.252 491 P C 0.490 177.841 177.300 0.084 0.000 1.147 491 P CA 0.487 63.631 63.100 0.072 0.000 0.779 491 P CB 0.184 31.910 31.700 0.044 0.000 0.733 492 L N 4.403 125.693 121.223 0.112 0.000 2.461 492 L HA 0.295 4.625 4.340 -0.017 0.000 0.259 492 L C 0.759 177.680 176.870 0.085 0.000 1.248 492 L CA 1.252 56.168 54.840 0.127 0.000 0.823 492 L CB 0.245 42.423 42.059 0.198 0.000 1.111 492 L HN 0.568 nan 8.230 nan 0.000 0.516 493 T N -0.191 114.418 114.554 0.092 0.000 2.658 493 T HA 0.473 4.812 4.350 -0.017 0.000 0.306 493 T C -0.803 173.984 174.700 0.146 0.000 1.544 493 T CA -1.046 61.110 62.100 0.092 0.000 0.991 493 T CB 1.456 70.389 68.868 0.108 0.000 1.774 493 T HN 0.897 nan 8.240 nan 0.000 0.479 494 R N -0.205 120.392 120.500 0.163 0.000 2.778 494 R HA 0.759 5.088 4.340 -0.017 0.000 0.277 494 R C -3.005 173.422 176.300 0.212 0.000 0.977 494 R CA -1.949 54.269 56.100 0.197 0.000 0.950 494 R CB 0.155 30.518 30.300 0.106 0.000 1.165 494 R HN 0.380 nan 8.270 nan 0.000 0.474 495 P HA -0.159 nan 4.420 nan 0.000 0.267 495 P C 0.789 178.225 177.300 0.227 0.000 1.158 495 P CA 2.142 65.350 63.100 0.180 0.000 0.756 495 P CB 0.296 32.072 31.700 0.126 0.000 0.766 496 G N 1.502 110.385 108.800 0.139 0.000 2.562 496 G HA2 -0.319 3.631 3.960 -0.017 0.000 0.241 496 G HA3 -0.319 3.631 3.960 -0.017 0.000 0.241 496 G C 0.193 175.094 174.900 0.001 0.000 1.120 496 G CA -0.089 45.031 45.100 0.032 0.000 0.673 496 G HN 0.479 nan 8.290 nan 0.000 0.519 497 F N 2.988 122.974 119.950 0.059 0.000 2.502 497 F HA 0.357 4.874 4.527 -0.018 0.000 0.371 497 F C 1.398 177.288 175.800 0.149 0.000 1.083 497 F CA -0.309 57.726 58.000 0.059 0.000 1.174 497 F CB 0.197 39.207 39.000 0.016 0.000 1.096 497 F HN 0.154 nan 8.300 nan 0.000 0.545 498 H N 4.445 123.579 119.070 0.108 0.000 3.004 498 H HA 0.059 4.606 4.556 -0.015 0.000 0.316 498 H C -1.706 173.679 175.328 0.096 0.000 1.014 498 H CA -1.763 54.333 56.048 0.079 0.000 1.454 498 H CB 0.349 30.136 29.762 0.040 0.000 1.472 498 H HN 0.343 nan 8.280 nan 0.000 0.571 499 P HA -0.155 nan 4.420 nan 0.000 0.266 499 P C 0.628 177.982 177.300 0.089 0.000 1.186 499 P CA 0.177 63.338 63.100 0.102 0.000 0.767 499 P CB 0.916 32.654 31.700 0.063 0.000 0.820 500 V N 2.582 122.533 119.914 0.061 0.000 2.300 500 V HA -0.010 4.099 4.120 -0.017 0.000 0.233 500 V C -0.078 176.032 176.094 0.026 0.000 1.052 500 V CA 1.015 63.342 62.300 0.044 0.000 1.026 500 V CB -0.655 31.181 31.823 0.021 0.000 0.661 500 V HN 0.800 nan 8.190 nan 0.000 0.470 501 N N 0.115 118.820 118.700 0.008 0.000 4.223 501 N HA -0.060 4.670 4.740 -0.017 0.000 0.326 501 N C -0.072 175.433 175.510 -0.008 0.000 2.055 501 N CA 1.310 54.355 53.050 -0.008 0.000 3.058 501 N CB -1.366 37.121 38.487 -0.000 0.000 0.298 501 N HN 1.506 nan 8.380 nan 0.000 0.838 502 G N 0.267 109.051 108.800 -0.026 0.000 2.599 502 G HA2 0.145 4.095 3.960 -0.017 0.000 0.235 502 G HA3 0.145 4.095 3.960 -0.017 0.000 0.235 502 G C 0.668 175.555 174.900 -0.022 0.000 3.235 502 G CA 0.077 45.168 45.100 -0.015 0.000 0.824 502 G HN 0.552 nan 8.290 nan 0.000 0.510 503 L N 0.897 122.080 121.223 -0.068 0.000 2.107 503 L HA -0.311 4.019 4.340 -0.017 0.000 0.240 503 L C 2.626 179.519 176.870 0.040 0.000 1.115 503 L CA 3.218 58.003 54.840 -0.091 0.000 0.840 503 L CB -0.352 41.605 42.059 -0.171 0.000 0.935 503 L HN 0.582 nan 8.230 nan 0.000 0.449 504 N N -0.732 117.989 118.700 0.034 0.000 2.060 504 N HA -0.249 4.480 4.740 -0.017 0.000 0.195 504 N C 1.754 177.296 175.510 0.054 0.000 1.028 504 N CA 2.214 55.297 53.050 0.055 0.000 0.861 504 N CB -0.177 38.335 38.487 0.041 0.000 1.029 504 N HN 0.512 nan 8.380 nan 0.000 0.428 505 K N 1.018 121.441 120.400 0.039 0.000 1.984 505 K HA -0.117 4.193 4.320 -0.017 0.000 0.209 505 K C 2.176 178.801 176.600 0.042 0.000 1.046 505 K CA 1.094 57.403 56.287 0.036 0.000 0.934 505 K CB -0.288 32.227 32.500 0.025 0.000 0.717 505 K HN 0.276 nan 8.250 nan 0.000 0.438 506 Q N 0.361 120.184 119.800 0.038 0.000 2.173 506 Q HA -0.208 4.122 4.340 -0.017 0.000 0.208 506 Q C 2.211 178.237 176.000 0.044 0.000 0.989 506 Q CA 1.468 57.294 55.803 0.038 0.000 0.872 506 Q CB -0.121 28.629 28.738 0.021 0.000 0.909 506 Q HN 0.244 nan 8.270 nan 0.000 0.420 507 R N -0.260 120.281 120.500 0.068 0.000 2.119 507 R HA -0.050 4.279 4.340 -0.017 0.000 0.222 507 R C 1.841 178.145 176.300 0.007 0.000 1.088 507 R CA 1.241 57.312 56.100 -0.048 0.000 0.984 507 R CB 0.013 30.287 30.300 -0.045 0.000 0.884 507 R HN 0.075 nan 8.270 nan 0.000 0.447 508 T N 0.518 115.098 114.554 0.043 0.000 2.962 508 T HA -0.010 4.329 4.350 -0.017 0.000 0.270 508 T C 1.513 176.256 174.700 0.073 0.000 1.088 508 T CA 1.041 63.174 62.100 0.054 0.000 1.127 508 T CB -0.039 68.860 68.868 0.052 0.000 0.883 508 T HN 0.457 nan 8.240 nan 0.000 0.493 509 A N 1.582 124.455 122.820 0.090 0.000 1.841 509 A HA 0.034 4.344 4.320 -0.017 0.000 0.214 509 A C 2.120 179.827 177.584 0.205 0.000 1.195 509 A CA 0.922 53.054 52.037 0.159 0.000 0.611 509 A CB -0.779 18.323 19.000 0.169 0.000 0.835 509 A HN 0.369 nan 8.150 nan 0.000 0.443 510 L N 0.334 121.635 121.223 0.131 0.000 2.081 510 L HA -0.210 4.120 4.340 -0.017 0.000 0.212 510 L C 2.400 179.267 176.870 -0.004 0.000 1.080 510 L CA 2.037 56.884 54.840 0.012 0.000 0.754 510 L CB -1.687 40.397 42.059 0.043 0.000 0.893 510 L HN 0.550 nan 8.230 nan 0.000 0.433 511 E N -0.577 119.645 120.200 0.037 0.000 2.047 511 E HA -0.182 4.158 4.350 -0.017 0.000 0.191 511 E C 1.874 178.450 176.600 -0.039 0.000 0.987 511 E CA 0.873 57.266 56.400 -0.011 0.000 0.799 511 E CB -0.028 29.695 29.700 0.037 0.000 0.752 511 E HN 0.505 nan 8.360 nan 0.000 0.449 512 N N 0.527 119.240 118.700 0.023 0.000 2.188 512 N HA -0.134 4.596 4.740 -0.017 0.000 0.184 512 N C 1.497 177.002 175.510 -0.009 0.000 1.018 512 N CA 0.775 53.839 53.050 0.023 0.000 0.858 512 N CB -0.285 38.248 38.487 0.077 0.000 0.989 512 N HN 0.150 nan 8.380 nan 0.000 0.426 513 F N 0.723 120.589 119.950 -0.139 0.000 2.367 513 F HA 0.058 4.575 4.527 -0.017 0.000 0.298 513 F C 1.766 177.408 175.800 -0.264 0.000 1.094 513 F CA 0.409 58.280 58.000 -0.215 0.000 1.409 513 F CB 0.218 39.133 39.000 -0.140 0.000 1.064 513 F HN -0.074 nan 8.300 nan 0.000 0.528 514 L N 0.232 121.266 121.223 -0.315 0.000 2.313 514 L HA -0.003 4.327 4.340 -0.017 0.000 0.214 514 L C 2.200 178.876 176.870 -0.323 0.000 1.119 514 L CA 1.231 55.811 54.840 -0.433 0.000 0.809 514 L CB -0.886 40.887 42.059 -0.477 0.000 0.933 514 L HN 0.201 nan 8.230 nan 0.000 0.449 515 R N -0.290 120.068 120.500 -0.236 0.000 2.052 515 R HA -0.095 4.234 4.340 -0.017 0.000 0.224 515 R C 2.212 178.426 176.300 -0.143 0.000 1.149 515 R CA 1.068 57.076 56.100 -0.153 0.000 0.962 515 R CB -0.330 29.916 30.300 -0.089 0.000 0.856 515 R HN 0.229 nan 8.270 nan 0.000 0.433 516 L N -0.016 121.096 121.223 -0.185 0.000 2.081 516 L HA -0.132 4.197 4.340 -0.017 0.000 0.212 516 L C 1.967 178.743 176.870 -0.156 0.000 1.080 516 L CA 1.584 56.330 54.840 -0.158 0.000 0.754 516 L CB -1.052 40.697 42.059 -0.518 0.000 0.893 516 L HN 0.025 nan 8.230 nan 0.000 0.433 517 L N 0.485 121.501 121.223 -0.345 0.000 2.089 517 L HA -0.162 4.168 4.340 -0.017 0.000 0.213 517 L C 2.100 178.909 176.870 -0.102 0.000 1.079 517 L CA 1.985 56.646 54.840 -0.299 0.000 0.758 517 L CB -0.680 41.106 42.059 -0.455 0.000 0.891 517 L HN 0.643 nan 8.230 nan 0.000 0.433 518 I N -4.222 116.298 120.570 -0.084 0.000 3.889 518 I HA 0.460 4.620 4.170 -0.017 0.000 0.332 518 I C 1.147 177.262 176.117 -0.003 0.000 1.493 518 I CA 0.289 61.577 61.300 -0.020 0.000 1.158 518 I CB -0.544 37.449 38.000 -0.012 0.000 1.117 518 I HN 0.209 nan 8.210 nan 0.000 0.411 519 G N 1.947 110.758 108.800 0.019 0.000 2.198 519 G HA2 -0.208 3.742 3.960 -0.017 0.000 0.257 519 G HA3 -0.208 3.742 3.960 -0.017 0.000 0.257 519 G C -0.486 174.447 174.900 0.055 0.000 1.042 519 G CA -0.229 44.905 45.100 0.057 0.000 0.791 519 G HN 0.283 nan 8.290 nan 0.000 0.502 520 L N 0.752 121.998 121.223 0.039 0.000 2.307 520 L HA 0.516 4.846 4.340 -0.017 0.000 0.284 520 L C -0.064 176.852 176.870 0.077 0.000 1.023 520 L CA -2.016 52.845 54.840 0.034 0.000 0.810 520 L CB 1.386 43.438 42.059 -0.011 0.000 1.231 520 L HN -0.058 nan 8.230 nan 0.000 0.423 521 P HA -0.283 nan 4.420 nan 0.000 0.219 521 P C 0.563 177.940 177.300 0.129 0.000 1.151 521 P CA 1.887 65.053 63.100 0.109 0.000 0.850 521 P CB 0.340 32.074 31.700 0.056 0.000 0.784 522 S N -3.237 112.510 115.700 0.080 0.000 2.938 522 S HA -0.135 4.325 4.470 -0.017 0.000 0.267 522 S C -0.063 174.562 174.600 0.042 0.000 1.401 522 S CA 0.560 58.806 58.200 0.077 0.000 0.841 522 S CB -2.684 60.607 63.200 0.153 0.000 1.101 522 S HN 0.419 nan 8.310 nan 0.000 0.751 523 Q N 0.088 119.893 119.800 0.009 0.000 3.226 523 Q HA -0.229 4.101 4.340 -0.017 0.000 0.031 523 Q C -0.102 175.886 176.000 -0.019 0.000 1.706 523 Q CA 1.893 57.686 55.803 -0.017 0.000 0.243 523 Q CB -0.397 28.327 28.738 -0.023 0.000 0.589 523 Q HN 1.035 nan 8.270 nan 0.000 0.324 524 N N 0.329 118.997 118.700 -0.054 0.000 2.629 524 N HA 0.477 5.206 4.740 -0.017 0.000 0.279 524 N C -0.692 174.763 175.510 -0.091 0.000 1.344 524 N CA -0.828 52.180 53.050 -0.070 0.000 0.789 524 N CB 1.050 39.472 38.487 -0.109 0.000 1.508 524 N HN 0.381 nan 8.380 nan 0.000 0.516 525 E N -0.222 119.922 120.200 -0.094 0.000 2.660 525 E HA 0.250 4.590 4.350 -0.017 0.000 0.216 525 E C -0.351 176.177 176.600 -0.121 0.000 0.986 525 E CA -0.228 56.123 56.400 -0.083 0.000 1.037 525 E CB 0.157 29.837 29.700 -0.034 0.000 1.041 525 E HN 0.510 nan 8.360 nan 0.000 0.480 526 L N 0.802 121.886 121.223 -0.232 0.000 2.456 526 L HA 0.233 4.563 4.340 -0.017 0.000 0.272 526 L C 0.958 177.611 176.870 -0.362 0.000 1.189 526 L CA 0.354 54.972 54.840 -0.370 0.000 0.846 526 L CB 0.395 41.903 42.059 -0.918 0.000 1.111 526 L HN -0.259 nan 8.230 nan 0.000 0.475 527 R N 2.583 122.983 120.500 -0.167 0.000 2.886 527 R HA 0.253 4.583 4.340 -0.017 0.000 0.306 527 R C 0.710 177.068 176.300 0.097 0.000 1.300 527 R CA -0.205 55.854 56.100 -0.068 0.000 1.441 527 R CB 0.204 30.498 30.300 -0.009 0.000 1.328 527 R HN 0.652 nan 8.270 nan 0.000 0.629 528 F N 1.500 121.453 119.950 0.006 0.000 2.184 528 F HA -0.310 4.207 4.527 -0.017 0.000 0.301 528 F C 2.116 177.919 175.800 0.005 0.000 1.076 528 F CA 0.778 58.782 58.000 0.006 0.000 1.295 528 F CB 0.197 39.201 39.000 0.006 0.000 1.026 528 F HN 0.320 nan 8.300 nan 0.000 0.494 529 E N 0.496 120.803 120.200 0.178 0.000 2.204 529 E HA -0.240 4.099 4.350 -0.017 0.000 0.195 529 E C 1.683 178.332 176.600 0.081 0.000 0.990 529 E CA 1.297 57.758 56.400 0.102 0.000 0.821 529 E CB -0.456 29.278 29.700 0.058 0.000 0.750 529 E HN 0.624 nan 8.360 nan 0.000 0.477 530 E N 1.175 121.428 120.200 0.088 0.000 2.228 530 E HA -0.026 4.314 4.350 -0.017 0.000 0.197 530 E C 2.176 178.822 176.600 0.076 0.000 0.909 530 E CA -0.083 56.357 56.400 0.067 0.000 0.911 530 E CB 0.268 29.998 29.700 0.051 0.000 0.887 530 E HN 0.175 nan 8.360 nan 0.000 0.481 531 R N 0.163 120.731 120.500 0.113 0.000 2.115 531 R HA 0.061 4.391 4.340 -0.017 0.000 0.226 531 R C 0.637 176.983 176.300 0.076 0.000 1.100 531 R CA 0.200 56.363 56.100 0.105 0.000 0.980 531 R CB -0.302 30.088 30.300 0.150 0.000 0.875 531 R HN 0.028 nan 8.270 nan 0.000 0.445 532 L N 1.878 123.155 121.223 0.090 0.000 2.395 532 L HA 0.151 4.481 4.340 -0.017 0.000 0.269 532 L C 0.720 177.598 176.870 0.014 0.000 1.133 532 L CA -0.465 54.378 54.840 0.005 0.000 0.812 532 L CB 0.713 42.744 42.059 -0.046 0.000 1.125 532 L HN 0.035 nan 8.230 nan 0.000 0.452 533 L N 0.000 121.217 121.223 -0.011 0.000 2.949 533 L HA 0.000 4.330 4.340 -0.017 0.000 0.249 533 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 533 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502