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 1cw3_1_A DATA FIRST_RESID 7 DATA SEQUENCE AVPAPNQQPE VFCNQIFINN EWHDAVSRKT FPTVNPSTGE VICQVAEGDK DATA SEQUENCE EDVDKAVKAA RAAFQLGSPW RRMDASHRGR LLNRLADLIE RDRTYLAALE DATA SEQUENCE TLDNGKPYVI SYLVDLDMVL KCLRYYAGWA DKYHGKTIPI DGDFFSYTRH DATA SEQUENCE EPVGVCGQII PWNFPLLMQA WKLGPALATG NVVVMKVAEQ TPLTALYVAN DATA SEQUENCE LIKEAGFPPG VVNIVPGFGP TAGAAIASHE DVDKVAFTGS TEIGRVIQVA DATA SEQUENCE AGSSNLKRVT LELGGKSPNI IMSDADMDWA VEQAHFALFF NQGQCCCAGS DATA SEQUENCE RTFVQEDIYD EFVERSVARA KSRVVGNPFD SKTEQGPQVD ETQFKKILGY DATA SEQUENCE INTGKQEGAK LLCGGGIAAD RGYFIQPTVF GDVQDGMTIA KEEIFGPVMQ DATA SEQUENCE ILKFKTIEEV VGRANNSTYG LAAAVFTKDL DKANYLSQAL QAGTVWVNCY DATA SEQUENCE DVFGAQSPFG GYKMSGSGRE LGEYGLQAYT EVKTVTVKVP QKNS 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.585 177.584 0.002 0.000 1.274 7 A CA 0.000 52.054 52.037 0.028 0.000 0.836 7 A CB 0.000 19.020 19.000 0.033 0.000 0.831 8 V N 1.772 121.664 119.914 -0.036 0.000 2.607 8 V HA 0.448 4.570 4.120 0.002 0.000 0.289 8 V C -1.693 174.313 176.094 -0.146 0.000 1.053 8 V CA -1.295 60.887 62.300 -0.197 0.000 0.996 8 V CB 0.887 32.618 31.823 -0.154 0.000 0.995 8 V HN 0.720 nan 8.190 nan 0.000 0.476 9 P HA 0.288 nan 4.420 nan 0.000 0.272 9 P C -0.455 176.834 177.300 -0.019 0.000 1.223 9 P CA -0.223 62.824 63.100 -0.090 0.000 0.784 9 P CB 0.407 32.060 31.700 -0.078 0.000 0.923 10 A N 4.102 126.905 122.820 -0.028 0.000 2.515 10 A HA 0.264 4.585 4.320 0.002 0.000 0.263 10 A C -1.560 175.934 177.584 -0.150 0.000 1.096 10 A CA -0.705 51.288 52.037 -0.072 0.000 0.769 10 A CB -1.143 17.818 19.000 -0.064 0.000 1.040 10 A HN 0.423 nan 8.150 nan 0.000 0.505 11 P HA 0.099 nan 4.420 nan 0.000 0.274 11 P C -0.747 176.315 177.300 -0.397 0.000 1.237 11 P CA -0.579 62.170 63.100 -0.586 0.000 0.793 11 P CB 0.678 31.562 31.700 -1.360 0.000 0.977 12 N N 1.392 119.899 118.700 -0.322 0.000 2.589 12 N HA 0.041 4.783 4.740 0.002 0.000 0.232 12 N C 0.845 176.050 175.510 -0.509 0.000 1.015 12 N CA -0.061 52.820 53.050 -0.281 0.000 0.931 12 N CB 0.391 38.816 38.487 -0.102 0.000 1.150 12 N HN 0.241 nan 8.380 nan 0.000 0.512 13 Q N 1.569 120.938 119.800 -0.718 0.000 2.508 13 Q HA -0.091 4.250 4.340 0.002 0.000 0.214 13 Q C -0.224 175.403 176.000 -0.622 0.000 0.979 13 Q CA 1.026 56.136 55.803 -1.155 0.000 0.911 13 Q CB 0.181 28.398 28.738 -0.868 0.000 0.969 13 Q HN 0.633 nan 8.270 nan 0.000 0.504 14 Q N 0.617 120.211 119.800 -0.344 0.000 3.394 14 Q HA 0.212 4.554 4.340 0.002 0.000 0.285 14 Q C -2.453 173.473 176.000 -0.123 0.000 0.866 14 Q CA -1.314 54.379 55.803 -0.183 0.000 0.844 14 Q CB 1.378 30.028 28.738 -0.147 0.000 1.472 14 Q HN 0.115 nan 8.270 nan 0.000 0.401 15 P HA -0.055 nan 4.420 nan 0.000 0.268 15 P C -0.328 176.947 177.300 -0.041 0.000 1.205 15 P CA 0.080 63.179 63.100 -0.000 0.000 0.771 15 P CB 1.107 32.794 31.700 -0.022 0.000 0.858 16 E N 1.421 121.581 120.200 -0.067 0.000 2.390 16 E HA 0.213 4.565 4.350 0.002 0.000 0.261 16 E C -0.756 175.552 176.600 -0.487 0.000 1.076 16 E CA -0.645 55.554 56.400 -0.335 0.000 0.905 16 E CB 0.787 30.176 29.700 -0.517 0.000 0.984 16 E HN 0.166 nan 8.360 nan 0.000 0.427 17 V N 5.323 124.935 119.914 -0.504 0.000 2.394 17 V HA 0.148 4.269 4.120 0.002 0.000 0.282 17 V C -0.056 175.729 176.094 -0.514 0.000 1.031 17 V CA -0.148 61.932 62.300 -0.365 0.000 0.881 17 V CB 0.945 32.648 31.823 -0.201 0.000 0.982 17 V HN 0.689 nan 8.190 nan 0.000 0.451 18 F N 1.541 121.492 119.950 0.003 0.000 2.694 18 F HA 0.268 4.796 4.527 0.002 0.000 0.292 18 F C 0.911 176.590 175.800 -0.202 0.000 1.121 18 F CA -0.091 57.880 58.000 -0.050 0.000 1.352 18 F CB 0.397 39.419 39.000 0.037 0.000 1.107 18 F HN 0.374 nan 8.300 nan 0.000 0.597 19 C N 2.086 121.343 119.300 -0.071 0.000 2.364 19 C HA 0.428 4.890 4.460 0.002 0.000 0.324 19 C C 0.350 175.124 174.990 -0.361 0.000 1.234 19 C CA -0.855 57.864 59.018 -0.499 0.000 1.417 19 C CB 0.491 27.927 27.740 -0.506 0.000 2.101 19 C HN 0.534 nan 8.230 nan 0.000 0.466 20 N N 1.133 119.587 118.700 -0.410 0.000 2.286 20 N HA 0.058 4.800 4.740 0.002 0.000 0.245 20 N C -0.317 175.129 175.510 -0.107 0.000 1.363 20 N CA -0.261 52.664 53.050 -0.208 0.000 0.822 20 N CB 0.094 38.469 38.487 -0.186 0.000 1.345 20 N HN 0.775 nan 8.380 nan 0.000 0.494 21 Q N -0.017 119.749 119.800 -0.057 0.000 2.934 21 Q HA 0.585 4.927 4.340 0.002 0.000 0.219 21 Q C -0.449 175.845 176.000 0.489 0.000 1.024 21 Q CA -0.906 55.035 55.803 0.229 0.000 0.928 21 Q CB 1.686 30.604 28.738 0.301 0.000 1.594 21 Q HN 0.111 nan 8.270 nan 0.000 0.485 22 I N 1.140 121.995 120.570 0.475 0.000 2.353 22 I HA 0.215 4.387 4.170 0.002 0.000 0.293 22 I C -0.953 175.353 176.117 0.316 0.000 0.992 22 I CA -0.383 61.148 61.300 0.384 0.000 1.268 22 I CB 0.728 38.891 38.000 0.272 0.000 1.387 22 I HN 0.375 nan 8.210 nan 0.000 0.478 23 F N 8.121 128.045 119.950 -0.044 0.000 2.334 23 F HA 0.583 5.111 4.527 0.002 0.000 0.367 23 F C -0.466 175.178 175.800 -0.259 0.000 1.115 23 F CA -0.406 57.322 58.000 -0.452 0.000 1.116 23 F CB 0.359 38.989 39.000 -0.616 0.000 1.230 23 F HN 0.178 nan 8.300 nan 0.000 0.484 24 I N 5.557 125.752 120.570 -0.625 0.000 2.534 24 I HA 0.201 4.373 4.170 0.002 0.000 0.288 24 I C -0.403 175.411 176.117 -0.505 0.000 1.077 24 I CA -1.012 60.063 61.300 -0.376 0.000 1.051 24 I CB 1.788 39.800 38.000 0.019 0.000 1.234 24 I HN 0.459 nan 8.210 nan 0.000 0.425 25 N N 4.781 123.220 118.700 -0.435 0.000 2.727 25 N HA -0.248 4.493 4.740 0.002 0.000 0.249 25 N C 0.099 175.309 175.510 -0.500 0.000 1.048 25 N CA 1.288 54.133 53.050 -0.343 0.000 0.714 25 N CB -1.132 37.259 38.487 -0.159 0.000 0.959 25 N HN 0.931 nan 8.380 nan 0.000 0.544 26 N N -1.817 116.330 118.700 -0.923 0.000 2.713 26 N HA -0.250 4.492 4.740 0.002 0.000 0.251 26 N C -0.826 174.192 175.510 -0.821 0.000 1.117 26 N CA 1.265 53.755 53.050 -0.934 0.000 0.770 26 N CB -0.401 37.921 38.487 -0.275 0.000 1.137 26 N HN 0.624 nan 8.380 nan 0.000 0.566 27 E N -0.878 118.731 120.200 -0.985 0.000 2.299 27 E HA 0.393 4.744 4.350 0.002 0.000 0.265 27 E C -0.934 175.084 176.600 -0.969 0.000 0.911 27 E CA -0.701 55.259 56.400 -0.733 0.000 0.789 27 E CB 1.101 30.494 29.700 -0.511 0.000 1.246 27 E HN 0.132 nan 8.360 nan 0.000 0.427 28 W N 1.743 122.825 121.300 -0.363 0.000 2.361 28 W HA 0.276 4.937 4.660 0.002 0.000 0.309 28 W C 0.027 176.380 176.519 -0.277 0.000 1.122 28 W CA -0.387 56.832 57.345 -0.210 0.000 1.208 28 W CB 0.856 30.318 29.460 0.003 0.000 1.246 28 W HN 0.342 nan 8.180 nan 0.000 0.490 29 H N 1.690 120.936 119.070 0.293 0.000 2.690 29 H HA 0.277 4.835 4.556 0.002 0.000 0.368 29 H C -0.474 174.961 175.328 0.179 0.000 1.150 29 H CA -0.912 55.240 56.048 0.174 0.000 1.174 29 H CB 1.537 31.352 29.762 0.089 0.000 1.684 29 H HN 0.294 nan 8.280 nan 0.000 0.538 30 D N 0.438 120.997 120.400 0.266 0.000 2.312 30 D HA 0.341 4.982 4.640 0.002 0.000 0.248 30 D C 0.396 176.792 176.300 0.160 0.000 1.086 30 D CA -0.455 53.652 54.000 0.179 0.000 0.948 30 D CB 1.567 42.443 40.800 0.126 0.000 1.162 30 D HN 0.615 nan 8.370 nan 0.000 0.446 31 A N 0.969 123.873 122.820 0.140 0.000 2.520 31 A HA 0.070 4.391 4.320 0.002 0.000 0.235 31 A C 1.574 179.212 177.584 0.091 0.000 1.065 31 A CA -0.384 51.727 52.037 0.123 0.000 0.764 31 A CB 0.292 19.370 19.000 0.130 0.000 1.002 31 A HN 0.431 nan 8.150 nan 0.000 0.502 32 V N 2.184 122.141 119.914 0.071 0.000 2.392 32 V HA -0.250 3.871 4.120 0.002 0.000 0.249 32 V C 2.607 178.731 176.094 0.051 0.000 1.059 32 V CA 2.742 65.070 62.300 0.047 0.000 1.051 32 V CB -0.896 30.948 31.823 0.036 0.000 0.658 32 V HN 1.117 nan 8.190 nan 0.000 0.455 33 S N -1.192 114.546 115.700 0.063 0.000 2.603 33 S HA -0.043 4.428 4.470 0.002 0.000 0.220 33 S C 1.263 175.903 174.600 0.067 0.000 0.967 33 S CA 0.030 58.268 58.200 0.062 0.000 0.920 33 S CB -0.102 63.140 63.200 0.071 0.000 0.773 33 S HN 0.488 nan 8.310 nan 0.000 0.529 34 R N -0.244 120.300 120.500 0.074 0.000 4.010 34 R HA -0.119 4.223 4.340 0.002 0.000 0.409 34 R C -0.333 176.016 176.300 0.081 0.000 1.120 34 R CA 1.158 57.302 56.100 0.073 0.000 1.244 34 R CB -2.235 28.099 30.300 0.057 0.000 1.799 34 R HN 0.580 nan 8.270 nan 0.000 0.559 35 K N 1.129 121.588 120.400 0.099 0.000 2.258 35 K HA 0.224 4.545 4.320 0.002 0.000 0.264 35 K C 0.652 177.340 176.600 0.146 0.000 1.007 35 K CA 0.731 57.091 56.287 0.121 0.000 0.941 35 K CB 0.694 33.278 32.500 0.140 0.000 0.966 35 K HN 0.268 nan 8.250 nan 0.000 0.480 36 T N -0.827 113.819 114.554 0.152 0.000 2.896 36 T HA 0.664 5.015 4.350 0.002 0.000 0.297 36 T C -0.879 173.956 174.700 0.225 0.000 1.108 36 T CA -1.030 61.150 62.100 0.133 0.000 1.004 36 T CB 0.745 69.620 68.868 0.012 0.000 1.159 36 T HN 0.451 nan 8.240 nan 0.000 0.499 37 F N -0.691 119.285 119.950 0.043 0.000 2.576 37 F HA 0.883 5.411 4.527 0.002 0.000 0.313 37 F C -3.101 172.719 175.800 0.035 0.000 1.078 37 F CA -2.863 55.184 58.000 0.078 0.000 0.921 37 F CB 1.680 40.729 39.000 0.082 0.000 1.232 37 F HN 0.418 nan 8.300 nan 0.000 0.459 38 P HA 0.201 nan 4.420 nan 0.000 0.286 38 P C -1.027 176.286 177.300 0.022 0.000 1.261 38 P CA -0.225 62.857 63.100 -0.031 0.000 0.821 38 P CB 2.025 33.749 31.700 0.040 0.000 1.013 39 T N 1.693 116.205 114.554 -0.070 0.000 2.779 39 T HA 0.401 4.752 4.350 0.002 0.000 0.280 39 T C -0.472 174.225 174.700 -0.004 0.000 0.987 39 T CA -0.498 61.599 62.100 -0.004 0.000 0.966 39 T CB 0.308 69.150 68.868 -0.044 0.000 0.933 39 T HN 0.072 nan 8.240 nan 0.000 0.442 40 V N 5.477 125.405 119.914 0.023 0.000 2.716 40 V HA 0.428 4.550 4.120 0.002 0.000 0.304 40 V C 0.603 176.702 176.094 0.009 0.000 1.053 40 V CA -1.023 61.290 62.300 0.022 0.000 0.984 40 V CB 1.669 33.529 31.823 0.061 0.000 1.021 40 V HN 0.947 nan 8.190 nan 0.000 0.467 41 N N 4.539 123.238 118.700 -0.001 0.000 2.437 41 N HA 0.251 4.993 4.740 0.002 0.000 0.243 41 N C -1.564 173.927 175.510 -0.031 0.000 1.041 41 N CA -1.568 51.473 53.050 -0.014 0.000 0.940 41 N CB 1.437 39.919 38.487 -0.009 0.000 1.133 41 N HN 0.413 nan 8.380 nan 0.000 0.506 42 P HA -0.103 nan 4.420 nan 0.000 0.226 42 P C 0.487 177.633 177.300 -0.257 0.000 1.146 42 P CA 0.998 64.082 63.100 -0.027 0.000 0.773 42 P CB 0.367 32.056 31.700 -0.017 0.000 0.772 43 S N -0.571 115.036 115.700 -0.155 0.000 2.446 43 S HA -0.034 4.438 4.470 0.002 0.000 0.225 43 S C 1.832 176.447 174.600 0.025 0.000 1.016 43 S CA 1.715 59.900 58.200 -0.026 0.000 0.943 43 S CB -0.611 62.646 63.200 0.096 0.000 0.786 43 S HN 0.441 nan 8.310 nan 0.000 0.508 44 T N -3.016 111.494 114.554 -0.073 0.000 2.975 44 T HA 0.467 4.819 4.350 0.002 0.000 0.257 44 T C 1.512 176.113 174.700 -0.165 0.000 1.003 44 T CA 0.768 62.817 62.100 -0.085 0.000 0.932 44 T CB 0.398 69.242 68.868 -0.040 0.000 1.087 44 T HN 0.482 nan 8.240 nan 0.000 0.512 45 G N 1.696 110.360 108.800 -0.228 0.000 2.184 45 G HA2 -0.227 3.734 3.960 0.002 0.000 0.264 45 G HA3 -0.227 3.734 3.960 0.002 0.000 0.264 45 G C -0.121 174.738 174.900 -0.069 0.000 0.975 45 G CA 0.255 45.229 45.100 -0.211 0.000 0.642 45 G HN 0.616 nan 8.290 nan 0.000 0.536 46 E N 0.047 120.212 120.200 -0.057 0.000 2.319 46 E HA 0.483 4.835 4.350 0.002 0.000 0.268 46 E C 0.659 177.248 176.600 -0.019 0.000 1.050 46 E CA -0.665 55.715 56.400 -0.032 0.000 0.878 46 E CB 1.787 31.466 29.700 -0.035 0.000 1.066 46 E HN 0.127 nan 8.360 nan 0.000 0.406 47 V N 3.700 123.605 119.914 -0.015 0.000 2.572 47 V HA 0.003 4.124 4.120 0.002 0.000 0.291 47 V C 1.655 177.729 176.094 -0.034 0.000 1.039 47 V CA 0.315 62.605 62.300 -0.017 0.000 1.055 47 V CB 0.411 32.225 31.823 -0.016 0.000 0.969 47 V HN 0.596 nan 8.190 nan 0.000 0.482 48 I N 3.757 124.302 120.570 -0.042 0.000 2.296 48 I HA 0.069 4.240 4.170 0.002 0.000 0.242 48 I C 0.971 177.042 176.117 -0.076 0.000 1.087 48 I CA 1.194 62.460 61.300 -0.056 0.000 1.393 48 I CB 0.177 38.143 38.000 -0.056 0.000 1.093 48 I HN 0.863 nan 8.210 nan 0.000 0.421 49 C N -1.835 117.410 119.300 -0.092 0.000 3.211 49 C HA 0.537 4.998 4.460 0.002 0.000 0.350 49 C C -1.038 173.863 174.990 -0.148 0.000 1.413 49 C CA -1.066 57.885 59.018 -0.112 0.000 1.203 49 C CB 1.128 28.791 27.740 -0.128 0.000 1.506 49 C HN 0.222 nan 8.230 nan 0.000 0.448 50 Q N 0.339 120.044 119.800 -0.159 0.000 2.230 50 Q HA 0.814 5.155 4.340 0.002 0.000 0.253 50 Q C -0.785 175.036 176.000 -0.299 0.000 0.919 50 Q CA -0.274 55.403 55.803 -0.209 0.000 0.908 50 Q CB 1.705 30.369 28.738 -0.124 0.000 1.245 50 Q HN 0.772 nan 8.270 nan 0.000 0.437 51 V N 1.877 121.476 119.914 -0.524 0.000 2.735 51 V HA 0.721 4.842 4.120 0.002 0.000 0.310 51 V C -0.621 175.251 176.094 -0.370 0.000 1.061 51 V CA -1.252 60.718 62.300 -0.549 0.000 0.913 51 V CB 1.836 33.119 31.823 -0.900 0.000 1.005 51 V HN 0.937 nan 8.190 nan 0.000 0.428 52 A N 2.740 125.516 122.820 -0.073 0.000 2.548 52 A HA 0.198 4.519 4.320 0.002 0.000 0.247 52 A C 0.370 178.113 177.584 0.266 0.000 1.067 52 A CA 0.247 52.343 52.037 0.099 0.000 0.757 52 A CB -0.113 18.973 19.000 0.143 0.000 0.996 52 A HN 0.887 nan 8.150 nan 0.000 0.504 53 E N 2.905 123.290 120.200 0.309 0.000 1.963 53 E HA 0.361 4.712 4.350 0.002 0.000 0.274 53 E C 0.590 177.298 176.600 0.180 0.000 1.061 53 E CA -0.286 56.313 56.400 0.331 0.000 0.847 53 E CB 0.321 30.234 29.700 0.355 0.000 1.083 53 E HN 0.798 nan 8.360 nan 0.000 0.402 54 G N 3.472 112.359 108.800 0.144 0.000 2.467 54 G HA2 0.097 4.059 3.960 0.002 0.000 0.257 54 G HA3 0.097 4.059 3.960 0.002 0.000 0.257 54 G C -0.345 174.609 174.900 0.089 0.000 1.227 54 G CA -0.238 44.931 45.100 0.116 0.000 0.835 54 G HN 0.551 nan 8.290 nan 0.000 0.556 55 D N -0.391 120.064 120.400 0.091 0.000 2.837 55 D HA 0.207 4.849 4.640 0.002 0.000 0.294 55 D C 1.313 177.659 176.300 0.077 0.000 1.158 55 D CA -0.802 53.248 54.000 0.084 0.000 1.073 55 D CB 1.713 42.563 40.800 0.084 0.000 1.419 55 D HN 0.280 nan 8.370 nan 0.000 0.584 56 K N 0.335 120.776 120.400 0.067 0.000 2.034 56 K HA -0.204 4.117 4.320 0.002 0.000 0.214 56 K C 1.518 178.159 176.600 0.069 0.000 1.051 56 K CA 1.795 58.120 56.287 0.064 0.000 0.931 56 K CB 0.030 32.553 32.500 0.038 0.000 0.715 56 K HN 0.333 nan 8.250 nan 0.000 0.446 57 E N 0.131 120.365 120.200 0.056 0.000 2.160 57 E HA -0.190 4.161 4.350 0.002 0.000 0.195 57 E C 1.670 178.305 176.600 0.057 0.000 0.991 57 E CA 1.323 57.753 56.400 0.051 0.000 0.810 57 E CB -0.016 29.708 29.700 0.039 0.000 0.742 57 E HN 0.471 nan 8.360 nan 0.000 0.466 58 D N 0.260 120.700 120.400 0.067 0.000 2.162 58 D HA -0.088 4.553 4.640 0.002 0.000 0.203 58 D C 2.128 178.471 176.300 0.072 0.000 0.967 58 D CA 0.653 54.695 54.000 0.070 0.000 0.840 58 D CB 0.105 40.959 40.800 0.089 0.000 0.972 58 D HN 0.036 nan 8.370 nan 0.000 0.482 59 V N 2.075 122.040 119.914 0.084 0.000 2.392 59 V HA -0.217 3.905 4.120 0.002 0.000 0.249 59 V C 1.888 178.036 176.094 0.091 0.000 1.059 59 V CA 1.685 64.038 62.300 0.087 0.000 1.051 59 V CB -0.380 31.514 31.823 0.119 0.000 0.658 59 V HN 0.039 nan 8.190 nan 0.000 0.455 60 D N -0.165 120.319 120.400 0.140 0.000 2.144 60 D HA -0.139 4.502 4.640 0.002 0.000 0.199 60 D C 2.260 178.608 176.300 0.080 0.000 0.984 60 D CA 1.104 55.217 54.000 0.188 0.000 0.834 60 D CB -0.150 40.746 40.800 0.159 0.000 0.955 60 D HN 0.425 nan 8.370 nan 0.000 0.465 61 K N 0.426 120.853 120.400 0.046 0.000 2.057 61 K HA -0.002 4.319 4.320 0.002 0.000 0.206 61 K C 2.101 178.699 176.600 -0.003 0.000 1.050 61 K CA 1.034 57.328 56.287 0.012 0.000 0.935 61 K CB -0.001 32.498 32.500 -0.003 0.000 0.715 61 K HN 0.011 nan 8.250 nan 0.000 0.439 62 A N 0.902 123.722 122.820 0.001 0.000 1.873 62 A HA -0.107 4.214 4.320 0.002 0.000 0.215 62 A C 2.329 179.876 177.584 -0.061 0.000 1.186 62 A CA 1.288 53.311 52.037 -0.023 0.000 0.616 62 A CB -0.637 18.360 19.000 -0.005 0.000 0.823 62 A HN 0.062 nan 8.150 nan 0.000 0.442 63 V N 0.290 120.142 119.914 -0.104 0.000 2.407 63 V HA -0.279 3.842 4.120 0.002 0.000 0.248 63 V C 2.429 178.457 176.094 -0.109 0.000 1.055 63 V CA 2.353 64.536 62.300 -0.195 0.000 1.049 63 V CB -0.683 30.828 31.823 -0.520 0.000 0.662 63 V HN 0.538 nan 8.190 nan 0.000 0.455 64 K N 0.110 120.480 120.400 -0.050 0.000 2.097 64 K HA -0.080 4.242 4.320 0.002 0.000 0.205 64 K C 2.314 178.908 176.600 -0.010 0.000 1.050 64 K CA 1.365 57.646 56.287 -0.011 0.000 0.938 64 K CB -0.354 32.152 32.500 0.010 0.000 0.718 64 K HN 0.482 nan 8.250 nan 0.000 0.442 65 A N 1.538 124.343 122.820 -0.025 0.000 1.873 65 A HA -0.085 4.236 4.320 0.002 0.000 0.215 65 A C 2.376 179.945 177.584 -0.024 0.000 1.186 65 A CA 1.763 53.782 52.037 -0.030 0.000 0.616 65 A CB -0.652 18.315 19.000 -0.055 0.000 0.823 65 A HN 0.315 nan 8.150 nan 0.000 0.442 66 A N -0.157 122.640 122.820 -0.037 0.000 1.902 66 A HA -0.133 4.188 4.320 0.002 0.000 0.217 66 A C 2.178 179.784 177.584 0.038 0.000 1.181 66 A CA 2.130 54.151 52.037 -0.026 0.000 0.623 66 A CB -0.449 18.514 19.000 -0.062 0.000 0.818 66 A HN 0.470 nan 8.150 nan 0.000 0.443 67 R N 0.398 120.911 120.500 0.022 0.000 2.083 67 R HA -0.054 4.287 4.340 0.002 0.000 0.237 67 R C 2.126 178.508 176.300 0.136 0.000 1.137 67 R CA 2.151 58.295 56.100 0.074 0.000 0.951 67 R CB -1.017 29.304 30.300 0.034 0.000 0.851 67 R HN 0.373 nan 8.270 nan 0.000 0.434 68 A N 0.253 123.124 122.820 0.085 0.000 1.902 68 A HA -0.036 4.286 4.320 0.002 0.000 0.217 68 A C 2.348 179.998 177.584 0.109 0.000 1.181 68 A CA 1.829 53.915 52.037 0.083 0.000 0.623 68 A CB -1.050 17.977 19.000 0.045 0.000 0.818 68 A HN 0.512 nan 8.150 nan 0.000 0.443 69 A N -2.248 120.639 122.820 0.113 0.000 2.121 69 A HA 0.083 4.405 4.320 0.002 0.000 0.218 69 A C 1.678 179.419 177.584 0.262 0.000 1.154 69 A CA 1.159 53.278 52.037 0.137 0.000 0.679 69 A CB -0.524 18.509 19.000 0.054 0.000 0.795 69 A HN 0.612 nan 8.150 nan 0.000 0.458 70 F N 0.200 120.223 119.950 0.121 0.000 2.693 70 F HA 0.221 4.750 4.527 0.002 0.000 0.303 70 F C 0.554 176.428 175.800 0.125 0.000 1.097 70 F CA -0.281 57.821 58.000 0.171 0.000 1.330 70 F CB 0.216 39.300 39.000 0.140 0.000 1.067 70 F HN 0.075 nan 8.300 nan 0.000 0.565 71 Q N 1.723 121.598 119.800 0.125 0.000 2.337 71 Q HA 0.078 4.419 4.340 0.002 0.000 0.270 71 Q C -0.288 175.685 176.000 -0.045 0.000 1.002 71 Q CA -0.243 55.590 55.803 0.051 0.000 0.888 71 Q CB 1.066 29.844 28.738 0.068 0.000 1.222 71 Q HN 0.262 nan 8.270 nan 0.000 0.400 72 L N 1.815 122.999 121.223 -0.065 0.000 2.601 72 L HA 0.123 4.465 4.340 0.002 0.000 0.277 72 L C 1.242 178.089 176.870 -0.039 0.000 1.219 72 L CA 2.152 56.943 54.840 -0.081 0.000 0.915 72 L CB 0.049 42.080 42.059 -0.047 0.000 1.160 72 L HN 0.930 nan 8.230 nan 0.000 0.494 73 G N 1.837 110.611 108.800 -0.043 0.000 2.194 73 G HA2 -0.263 3.698 3.960 0.002 0.000 0.236 73 G HA3 -0.263 3.698 3.960 0.002 0.000 0.236 73 G C 0.303 175.202 174.900 -0.001 0.000 0.987 73 G CA 0.254 45.343 45.100 -0.018 0.000 0.635 73 G HN 1.070 nan 8.290 nan 0.000 0.520 74 S N 0.432 116.136 115.700 0.008 0.000 2.614 74 S HA 0.612 5.083 4.470 0.002 0.000 0.265 74 S C -0.719 173.924 174.600 0.070 0.000 1.303 74 S CA -0.382 57.848 58.200 0.050 0.000 1.000 74 S CB 2.040 65.290 63.200 0.083 0.000 0.935 74 S HN -0.018 nan 8.310 nan 0.000 0.551 75 P HA -0.120 nan 4.420 nan 0.000 0.216 75 P C 1.227 178.648 177.300 0.201 0.000 1.153 75 P CA 1.255 64.432 63.100 0.129 0.000 0.858 75 P CB -0.079 31.707 31.700 0.142 0.000 0.789 76 W N 0.001 121.321 121.300 0.033 0.000 2.381 76 W HA -0.131 4.530 4.660 0.002 0.000 0.301 76 W C 1.725 178.250 176.519 0.011 0.000 1.205 76 W CA 0.718 58.095 57.345 0.053 0.000 1.285 76 W CB -0.122 29.394 29.460 0.093 0.000 1.133 76 W HN -0.163 nan 8.180 nan 0.000 0.521 77 R N 0.386 120.868 120.500 -0.030 0.000 2.115 77 R HA -0.043 4.298 4.340 0.002 0.000 0.226 77 R C 2.069 178.267 176.300 -0.170 0.000 1.100 77 R CA 0.964 56.939 56.100 -0.208 0.000 0.980 77 R CB -0.675 29.495 30.300 -0.217 0.000 0.875 77 R HN 0.311 nan 8.270 nan 0.000 0.445 78 R N -0.262 120.182 120.500 -0.093 0.000 2.200 78 R HA 0.156 4.497 4.340 0.002 0.000 0.208 78 R C 1.125 177.374 176.300 -0.084 0.000 1.033 78 R CA -0.164 55.891 56.100 -0.074 0.000 1.000 78 R CB -0.014 30.263 30.300 -0.037 0.000 0.906 78 R HN 0.112 nan 8.270 nan 0.000 0.462 79 M N 2.159 121.700 119.600 -0.098 0.000 2.250 79 M HA -0.055 4.426 4.480 0.002 0.000 0.337 79 M C -0.763 175.470 176.300 -0.113 0.000 1.161 79 M CA 0.439 55.687 55.300 -0.087 0.000 1.088 79 M CB 0.551 33.110 32.600 -0.068 0.000 1.639 79 M HN -0.072 nan 8.290 nan 0.000 0.447 80 D N 3.970 124.337 120.400 -0.054 0.000 2.424 80 D HA 0.121 4.762 4.640 0.002 0.000 0.244 80 D C 0.821 177.099 176.300 -0.035 0.000 1.134 80 D CA 0.432 54.411 54.000 -0.036 0.000 0.881 80 D CB 1.150 41.944 40.800 -0.009 0.000 1.191 80 D HN 0.762 nan 8.370 nan 0.000 0.445 81 A N 2.471 125.265 122.820 -0.044 0.000 1.948 81 A HA -0.231 4.091 4.320 0.002 0.000 0.220 81 A C 2.124 179.708 177.584 -0.000 0.000 1.177 81 A CA 2.223 54.237 52.037 -0.038 0.000 0.636 81 A CB -0.581 18.419 19.000 -0.000 0.000 0.815 81 A HN 0.599 nan 8.150 nan 0.000 0.449 82 S N -1.112 114.601 115.700 0.022 0.000 2.382 82 S HA -0.252 4.219 4.470 0.002 0.000 0.228 82 S C 1.868 176.498 174.600 0.050 0.000 1.027 82 S CA 1.587 59.807 58.200 0.033 0.000 0.991 82 S CB -0.740 62.481 63.200 0.035 0.000 0.823 82 S HN 0.723 nan 8.310 nan 0.000 0.469 83 H N 1.622 120.666 119.070 -0.044 0.000 2.462 83 H HA 0.224 4.781 4.556 0.002 0.000 0.292 83 H C 2.272 177.570 175.328 -0.050 0.000 1.049 83 H CA 1.339 57.358 56.048 -0.048 0.000 1.334 83 H CB -0.086 29.643 29.762 -0.056 0.000 1.404 83 H HN 0.364 nan 8.280 nan 0.000 0.544 84 R N -0.897 119.564 120.500 -0.065 0.000 2.075 84 R HA -0.055 4.286 4.340 0.002 0.000 0.232 84 R C 2.531 178.830 176.300 -0.002 0.000 1.126 84 R CA 1.047 57.122 56.100 -0.042 0.000 0.963 84 R CB -0.469 29.804 30.300 -0.045 0.000 0.858 84 R HN 0.407 nan 8.270 nan 0.000 0.435 85 G N 1.164 109.965 108.800 0.001 0.000 2.422 85 G HA2 -0.241 3.720 3.960 0.002 0.000 0.218 85 G HA3 -0.241 3.720 3.960 0.002 0.000 0.218 85 G C 1.436 176.319 174.900 -0.027 0.000 1.146 85 G CA 0.267 45.379 45.100 0.021 0.000 0.769 85 G HN 0.149 nan 8.290 nan 0.000 0.547 86 R N 0.063 120.496 120.500 -0.111 0.000 2.073 86 R HA 0.079 4.421 4.340 0.002 0.000 0.234 86 R C 2.646 178.826 176.300 -0.200 0.000 1.134 86 R CA 0.631 56.639 56.100 -0.155 0.000 0.952 86 R CB -0.987 29.177 30.300 -0.226 0.000 0.850 86 R HN 0.377 nan 8.270 nan 0.000 0.433 87 L N 0.712 121.725 121.223 -0.350 0.000 2.083 87 L HA -0.165 4.176 4.340 0.002 0.000 0.209 87 L C 2.542 179.362 176.870 -0.084 0.000 1.083 87 L CA 1.098 55.678 54.840 -0.433 0.000 0.752 87 L CB -0.450 41.028 42.059 -0.967 0.000 0.899 87 L HN 0.150 nan 8.230 nan 0.000 0.433 88 L N -0.459 120.830 121.223 0.109 0.000 2.141 88 L HA -0.183 4.158 4.340 0.002 0.000 0.209 88 L C 2.288 179.251 176.870 0.156 0.000 1.094 88 L CA 0.885 55.883 54.840 0.264 0.000 0.763 88 L CB -0.438 41.775 42.059 0.257 0.000 0.908 88 L HN 0.358 nan 8.230 nan 0.000 0.437 89 N N -0.274 118.472 118.700 0.077 0.000 2.354 89 N HA -0.147 4.594 4.740 0.002 0.000 0.179 89 N C 1.920 177.461 175.510 0.053 0.000 1.021 89 N CA 0.632 53.717 53.050 0.057 0.000 0.887 89 N CB 0.030 38.532 38.487 0.025 0.000 0.974 89 N HN 0.164 nan 8.380 nan 0.000 0.437 90 R N 1.392 121.913 120.500 0.035 0.000 2.062 90 R HA 0.015 4.356 4.340 0.002 0.000 0.229 90 R C 2.070 178.419 176.300 0.081 0.000 1.128 90 R CA 0.780 56.900 56.100 0.033 0.000 0.960 90 R CB -1.032 29.258 30.300 -0.018 0.000 0.855 90 R HN 0.120 nan 8.270 nan 0.000 0.432 91 L N 0.524 121.834 121.223 0.144 0.000 2.012 91 L HA -0.057 4.284 4.340 0.002 0.000 0.210 91 L C 2.108 179.046 176.870 0.114 0.000 1.073 91 L CA 2.395 57.334 54.840 0.166 0.000 0.748 91 L CB -1.110 41.098 42.059 0.248 0.000 0.891 91 L HN 0.285 nan 8.230 nan 0.000 0.431 92 A N -0.960 121.927 122.820 0.112 0.000 1.940 92 A HA -0.234 4.087 4.320 0.002 0.000 0.219 92 A C 1.988 179.619 177.584 0.079 0.000 1.176 92 A CA 1.976 54.070 52.037 0.094 0.000 0.631 92 A CB -0.803 18.253 19.000 0.093 0.000 0.814 92 A HN 0.578 nan 8.150 nan 0.000 0.446 93 D N -0.016 120.427 120.400 0.071 0.000 2.123 93 D HA -0.067 4.574 4.640 0.002 0.000 0.200 93 D C 2.000 178.342 176.300 0.070 0.000 0.976 93 D CA 0.946 54.984 54.000 0.063 0.000 0.831 93 D CB -0.323 40.507 40.800 0.051 0.000 0.974 93 D HN 0.467 nan 8.370 nan 0.000 0.469 94 L N 0.560 121.827 121.223 0.072 0.000 2.046 94 L HA -0.110 4.231 4.340 0.002 0.000 0.208 94 L C 2.569 179.503 176.870 0.107 0.000 1.077 94 L CA 0.750 55.635 54.840 0.076 0.000 0.747 94 L CB -0.335 41.759 42.059 0.058 0.000 0.896 94 L HN 0.003 nan 8.230 nan 0.000 0.432 95 I N -0.127 120.508 120.570 0.108 0.000 2.286 95 I HA -0.298 3.873 4.170 0.002 0.000 0.248 95 I C 2.578 178.768 176.117 0.121 0.000 1.115 95 I CA 1.448 62.828 61.300 0.132 0.000 1.392 95 I CB -0.243 37.822 38.000 0.109 0.000 1.065 95 I HN 0.365 nan 8.210 nan 0.000 0.418 96 E N 1.094 121.349 120.200 0.090 0.000 2.208 96 E HA -0.235 4.117 4.350 0.002 0.000 0.193 96 E C 2.368 179.028 176.600 0.099 0.000 0.988 96 E CA 0.602 57.046 56.400 0.073 0.000 0.828 96 E CB 0.059 29.792 29.700 0.056 0.000 0.763 96 E HN 0.283 nan 8.360 nan 0.000 0.478 97 R N 0.455 121.019 120.500 0.107 0.000 2.075 97 R HA -0.107 4.234 4.340 0.002 0.000 0.232 97 R C 0.390 176.778 176.300 0.147 0.000 1.126 97 R CA 1.672 57.838 56.100 0.111 0.000 0.963 97 R CB 0.076 30.430 30.300 0.091 0.000 0.858 97 R HN 0.094 nan 8.270 nan 0.000 0.435 98 D N 0.264 120.776 120.400 0.186 0.000 2.460 98 D HA 0.022 4.663 4.640 0.002 0.000 0.229 98 D C 1.063 177.533 176.300 0.283 0.000 1.170 98 D CA -0.026 54.128 54.000 0.256 0.000 0.827 98 D CB 0.286 41.302 40.800 0.360 0.000 0.973 98 D HN 0.250 nan 8.370 nan 0.000 0.496 99 R N 0.702 121.335 120.500 0.221 0.000 2.080 99 R HA -0.160 4.181 4.340 0.002 0.000 0.236 99 R C 2.010 178.497 176.300 0.311 0.000 1.137 99 R CA 2.178 58.387 56.100 0.181 0.000 0.943 99 R CB -0.172 30.164 30.300 0.060 0.000 0.846 99 R HN 0.194 nan 8.270 nan 0.000 0.431 100 T N -1.578 113.241 114.554 0.440 0.000 2.788 100 T HA -0.227 4.124 4.350 0.002 0.000 0.268 100 T C 1.790 176.739 174.700 0.414 0.000 1.044 100 T CA 1.361 63.766 62.100 0.508 0.000 1.139 100 T CB -0.706 68.391 68.868 0.382 0.000 0.867 100 T HN 0.442 nan 8.240 nan 0.000 0.454 101 Y N 2.316 122.737 120.300 0.202 0.000 2.089 101 Y HA 0.043 4.594 4.550 0.002 0.000 0.282 101 Y C 2.129 178.096 175.900 0.111 0.000 1.139 101 Y CA 1.028 59.196 58.100 0.113 0.000 1.123 101 Y CB -0.675 37.798 38.460 0.020 0.000 0.980 101 Y HN 0.138 nan 8.280 nan 0.000 0.493 102 L N 0.057 121.279 121.223 -0.002 0.000 2.127 102 L HA -0.224 4.118 4.340 0.002 0.000 0.211 102 L C 2.747 179.610 176.870 -0.012 0.000 1.089 102 L CA 1.144 55.929 54.840 -0.091 0.000 0.757 102 L CB -0.899 41.232 42.059 0.121 0.000 0.899 102 L HN 0.409 nan 8.230 nan 0.000 0.434 103 A N -0.204 122.694 122.820 0.129 0.000 1.930 103 A HA -0.105 4.216 4.320 0.002 0.000 0.217 103 A C 2.507 180.270 177.584 0.299 0.000 1.175 103 A CA 1.603 53.740 52.037 0.167 0.000 0.627 103 A CB -0.548 18.573 19.000 0.202 0.000 0.815 103 A HN 0.392 nan 8.150 nan 0.000 0.443 104 A N -0.607 122.456 122.820 0.405 0.000 1.872 104 A HA 0.075 4.397 4.320 0.002 0.000 0.214 104 A C 2.082 179.787 177.584 0.201 0.000 1.187 104 A CA 1.518 53.826 52.037 0.452 0.000 0.614 104 A CB -0.610 18.548 19.000 0.262 0.000 0.826 104 A HN 0.619 nan 8.150 nan 0.000 0.442 105 L N 0.045 121.210 121.223 -0.097 0.000 2.131 105 L HA -0.124 4.217 4.340 0.002 0.000 0.210 105 L C 2.196 179.023 176.870 -0.071 0.000 1.092 105 L CA 2.614 57.345 54.840 -0.182 0.000 0.759 105 L CB -0.552 41.213 42.059 -0.491 0.000 0.903 105 L HN 0.522 nan 8.230 nan 0.000 0.435 106 E N -1.026 119.148 120.200 -0.044 0.000 2.051 106 E HA -0.195 4.156 4.350 0.002 0.000 0.192 106 E C 2.034 178.609 176.600 -0.043 0.000 0.991 106 E CA 2.091 58.475 56.400 -0.027 0.000 0.799 106 E CB -0.373 29.321 29.700 -0.010 0.000 0.748 106 E HN 0.469 nan 8.360 nan 0.000 0.449 107 T N 0.673 115.197 114.554 -0.049 0.000 2.777 107 T HA -0.122 4.229 4.350 0.002 0.000 0.266 107 T C 1.750 176.355 174.700 -0.159 0.000 1.040 107 T CA 1.132 63.128 62.100 -0.173 0.000 1.141 107 T CB -0.359 68.286 68.868 -0.372 0.000 0.868 107 T HN 0.134 nan 8.240 nan 0.000 0.444 108 L N 1.210 122.426 121.223 -0.011 0.000 2.012 108 L HA -0.110 4.231 4.340 0.002 0.000 0.210 108 L C 2.063 178.932 176.870 -0.002 0.000 1.073 108 L CA 1.886 56.769 54.840 0.072 0.000 0.748 108 L CB -0.324 41.811 42.059 0.126 0.000 0.891 108 L HN 0.092 nan 8.230 nan 0.000 0.431 109 D N -1.695 118.692 120.400 -0.022 0.000 2.271 109 D HA -0.133 4.508 4.640 0.002 0.000 0.206 109 D C 1.848 178.125 176.300 -0.038 0.000 0.967 109 D CA 0.633 54.618 54.000 -0.025 0.000 0.867 109 D CB 0.045 40.835 40.800 -0.016 0.000 0.960 109 D HN 0.422 nan 8.370 nan 0.000 0.509 110 N N -0.749 117.917 118.700 -0.057 0.000 2.482 110 N HA -0.007 4.734 4.740 0.002 0.000 0.179 110 N C 1.375 176.812 175.510 -0.122 0.000 1.039 110 N CA 1.536 54.543 53.050 -0.072 0.000 0.884 110 N CB 0.883 39.331 38.487 -0.065 0.000 1.113 110 N HN 0.242 nan 8.380 nan 0.000 0.440 111 G N 1.439 110.150 108.800 -0.148 0.000 2.238 111 G HA2 -0.257 3.705 3.960 0.002 0.000 0.217 111 G HA3 -0.257 3.705 3.960 0.002 0.000 0.217 111 G C -0.088 174.696 174.900 -0.193 0.000 0.996 111 G CA 0.358 45.347 45.100 -0.186 0.000 0.632 111 G HN 0.659 nan 8.290 nan 0.000 0.503 112 K N 1.235 121.525 120.400 -0.185 0.000 2.414 112 K HA 0.465 4.787 4.320 0.002 0.000 0.272 112 K C -2.658 173.852 176.600 -0.150 0.000 0.993 112 K CA -1.215 54.967 56.287 -0.175 0.000 0.964 112 K CB 0.447 32.825 32.500 -0.203 0.000 0.925 112 K HN 0.086 nan 8.250 nan 0.000 0.487 113 P HA -0.133 nan 4.420 nan 0.000 0.264 113 P C -0.359 176.924 177.300 -0.029 0.000 1.183 113 P CA 0.058 63.131 63.100 -0.046 0.000 0.763 113 P CB 0.140 31.853 31.700 0.021 0.000 0.807 114 Y N 4.569 124.779 120.300 -0.150 0.000 2.207 114 Y HA -0.242 4.309 4.550 0.002 0.000 0.287 114 Y C 1.776 177.722 175.900 0.077 0.000 1.156 114 Y CA 1.689 59.756 58.100 -0.056 0.000 1.182 114 Y CB -0.734 37.732 38.460 0.010 0.000 0.979 114 Y HN 0.075 nan 8.280 nan 0.000 0.521 115 V N 0.471 120.396 119.914 0.019 0.000 2.392 115 V HA -0.332 3.789 4.120 0.002 0.000 0.249 115 V C 2.317 178.408 176.094 -0.004 0.000 1.059 115 V CA 1.785 64.077 62.300 -0.014 0.000 1.051 115 V CB -0.655 31.222 31.823 0.090 0.000 0.658 115 V HN 0.440 nan 8.190 nan 0.000 0.455 116 I N -0.112 120.477 120.570 0.032 0.000 2.286 116 I HA -0.114 4.057 4.170 0.002 0.000 0.245 116 I C 2.567 178.713 176.117 0.049 0.000 1.104 116 I CA 1.310 62.665 61.300 0.091 0.000 1.397 116 I CB -1.419 36.663 38.000 0.136 0.000 1.072 116 I HN 0.268 nan 8.210 nan 0.000 0.417 117 S N 0.298 115.979 115.700 -0.032 0.000 2.370 117 S HA -0.226 4.246 4.470 0.002 0.000 0.226 117 S C 2.003 176.569 174.600 -0.058 0.000 1.033 117 S CA 1.394 59.570 58.200 -0.040 0.000 1.011 117 S CB -0.460 62.705 63.200 -0.058 0.000 0.852 117 S HN 0.444 nan 8.310 nan 0.000 0.457 118 Y N 1.829 121.952 120.300 -0.294 0.000 2.114 118 Y HA 0.011 4.562 4.550 0.002 0.000 0.284 118 Y C 2.005 177.850 175.900 -0.091 0.000 1.119 118 Y CA 1.376 59.327 58.100 -0.249 0.000 1.108 118 Y CB -0.393 37.791 38.460 -0.460 0.000 0.995 118 Y HN 0.099 nan 8.280 nan 0.000 0.491 119 L N -1.260 120.033 121.223 0.117 0.000 2.056 119 L HA -0.171 4.170 4.340 0.002 0.000 0.207 119 L C 2.054 178.950 176.870 0.045 0.000 1.078 119 L CA 1.021 55.914 54.840 0.089 0.000 0.749 119 L CB -0.660 41.486 42.059 0.145 0.000 0.901 119 L HN 0.169 nan 8.230 nan 0.000 0.433 120 V N -0.446 119.519 119.914 0.085 0.000 2.423 120 V HA -0.151 3.970 4.120 0.002 0.000 0.233 120 V C 1.877 178.030 176.094 0.098 0.000 1.067 120 V CA 1.494 63.871 62.300 0.128 0.000 1.073 120 V CB -0.393 31.585 31.823 0.257 0.000 0.715 120 V HN 0.262 nan 8.190 nan 0.000 0.485 121 D N 0.443 120.909 120.400 0.109 0.000 2.127 121 D HA -0.222 4.419 4.640 0.002 0.000 0.190 121 D C 1.933 178.247 176.300 0.024 0.000 1.000 121 D CA 1.664 55.712 54.000 0.081 0.000 0.839 121 D CB -0.280 40.573 40.800 0.088 0.000 0.955 121 D HN 0.220 nan 8.370 nan 0.000 0.446 122 L N -0.018 121.189 121.223 -0.027 0.000 2.291 122 L HA -0.078 4.264 4.340 0.002 0.000 0.214 122 L C 1.725 178.561 176.870 -0.056 0.000 1.120 122 L CA 0.924 55.732 54.840 -0.054 0.000 0.799 122 L CB -0.120 41.867 42.059 -0.120 0.000 0.925 122 L HN -0.001 nan 8.230 nan 0.000 0.446 123 D N -0.292 120.072 120.400 -0.060 0.000 2.097 123 D HA -0.202 4.439 4.640 0.002 0.000 0.197 123 D C 2.250 178.568 176.300 0.029 0.000 0.984 123 D CA 1.473 55.455 54.000 -0.029 0.000 0.826 123 D CB 0.058 40.848 40.800 -0.016 0.000 0.973 123 D HN 0.168 nan 8.370 nan 0.000 0.460 124 M N -0.570 119.061 119.600 0.052 0.000 2.279 124 M HA -0.112 4.369 4.480 0.002 0.000 0.264 124 M C 2.099 178.473 176.300 0.122 0.000 1.062 124 M CA 0.553 55.909 55.300 0.093 0.000 1.099 124 M CB 0.116 32.772 32.600 0.093 0.000 1.394 124 M HN -0.021 nan 8.290 nan 0.000 0.426 125 V N 0.636 120.603 119.914 0.090 0.000 2.270 125 V HA -0.257 3.864 4.120 0.002 0.000 0.245 125 V C 2.251 178.415 176.094 0.117 0.000 1.043 125 V CA 1.690 64.056 62.300 0.110 0.000 1.014 125 V CB -0.582 31.284 31.823 0.072 0.000 0.645 125 V HN 0.450 nan 8.190 nan 0.000 0.447 126 L N -0.485 120.787 121.223 0.081 0.000 2.042 126 L HA -0.238 4.103 4.340 0.002 0.000 0.210 126 L C 2.586 179.515 176.870 0.098 0.000 1.076 126 L CA 1.814 56.702 54.840 0.080 0.000 0.749 126 L CB -0.649 41.437 42.059 0.045 0.000 0.893 126 L HN 0.304 nan 8.230 nan 0.000 0.432 127 K N -1.000 119.457 120.400 0.095 0.000 2.148 127 K HA -0.172 4.149 4.320 0.002 0.000 0.204 127 K C 2.275 178.958 176.600 0.138 0.000 1.050 127 K CA 1.405 57.751 56.287 0.099 0.000 0.942 127 K CB -0.331 32.214 32.500 0.074 0.000 0.724 127 K HN 0.395 nan 8.250 nan 0.000 0.446 128 C N 1.003 120.403 119.300 0.167 0.000 2.466 128 C HA 0.021 4.482 4.460 0.002 0.000 0.278 128 C C 2.396 177.581 174.990 0.326 0.000 1.288 128 C CA 0.350 59.505 59.018 0.228 0.000 1.722 128 C CB -0.829 27.077 27.740 0.277 0.000 2.017 128 C HN 0.385 nan 8.230 nan 0.000 0.488 129 L N 0.307 121.683 121.223 0.255 0.000 2.056 129 L HA -0.079 4.262 4.340 0.002 0.000 0.207 129 L C 2.996 179.997 176.870 0.217 0.000 1.078 129 L CA 1.546 56.532 54.840 0.243 0.000 0.749 129 L CB -0.653 41.512 42.059 0.176 0.000 0.901 129 L HN 0.325 nan 8.230 nan 0.000 0.433 130 R N -1.359 119.242 120.500 0.169 0.000 2.115 130 R HA -0.182 4.159 4.340 0.002 0.000 0.226 130 R C 2.233 178.592 176.300 0.098 0.000 1.100 130 R CA 1.270 57.440 56.100 0.117 0.000 0.980 130 R CB -0.331 30.023 30.300 0.090 0.000 0.875 130 R HN 0.290 nan 8.270 nan 0.000 0.445 131 Y N 0.020 120.320 120.300 -0.000 0.000 2.133 131 Y HA -0.245 4.307 4.550 0.002 0.000 0.287 131 Y C 1.592 177.422 175.900 -0.117 0.000 1.134 131 Y CA 1.467 59.502 58.100 -0.109 0.000 1.133 131 Y CB -0.386 37.966 38.460 -0.179 0.000 0.987 131 Y HN -0.017 nan 8.280 nan 0.000 0.502 132 Y N -0.183 120.206 120.300 0.147 0.000 2.421 132 Y HA -0.099 4.453 4.550 0.002 0.000 0.292 132 Y C 2.567 178.506 175.900 0.065 0.000 1.136 132 Y CA 0.697 58.871 58.100 0.125 0.000 1.255 132 Y CB -0.464 38.107 38.460 0.184 0.000 0.991 132 Y HN 0.290 nan 8.280 nan 0.000 0.552 133 A N 0.029 122.942 122.820 0.155 0.000 1.978 133 A HA -0.159 4.163 4.320 0.002 0.000 0.220 133 A C 2.493 180.084 177.584 0.011 0.000 1.170 133 A CA 1.750 53.847 52.037 0.101 0.000 0.636 133 A CB -1.342 17.703 19.000 0.075 0.000 0.810 133 A HN 0.466 nan 8.150 nan 0.000 0.448 134 G N -2.423 106.306 108.800 -0.119 0.000 2.484 134 G HA2 -0.174 3.787 3.960 0.002 0.000 0.218 134 G HA3 -0.174 3.787 3.960 0.002 0.000 0.218 134 G C 1.304 176.037 174.900 -0.278 0.000 1.130 134 G CA 0.615 45.566 45.100 -0.248 0.000 0.784 134 G HN 0.682 nan 8.290 nan 0.000 0.543 135 W N 0.579 121.771 121.300 -0.179 0.000 2.658 135 W HA 0.304 4.965 4.660 0.002 0.000 0.263 135 W C 2.730 179.233 176.519 -0.026 0.000 1.274 135 W CA 0.178 57.452 57.345 -0.120 0.000 1.343 135 W CB 0.293 29.693 29.460 -0.100 0.000 1.106 135 W HN 0.240 nan 8.180 nan 0.000 0.615 136 A N 1.266 124.219 122.820 0.222 0.000 1.954 136 A HA -0.309 4.013 4.320 0.002 0.000 0.222 136 A C 1.253 178.910 177.584 0.122 0.000 1.199 136 A CA 2.540 54.669 52.037 0.153 0.000 0.657 136 A CB -0.853 18.205 19.000 0.097 0.000 0.823 136 A HN 0.379 nan 8.150 nan 0.000 0.463 137 D N -2.775 117.681 120.400 0.094 0.000 2.696 137 D HA 0.271 4.912 4.640 0.002 0.000 0.269 137 D C 0.345 176.677 176.300 0.052 0.000 1.319 137 D CA -0.130 53.914 54.000 0.072 0.000 0.826 137 D CB -0.011 40.817 40.800 0.047 0.000 1.086 137 D HN 0.466 nan 8.370 nan 0.000 0.481 138 K N -0.636 119.801 120.400 0.063 0.000 2.517 138 K HA 0.062 4.383 4.320 0.002 0.000 0.210 138 K C -0.474 176.019 176.600 -0.179 0.000 1.166 138 K CA -0.465 55.733 56.287 -0.147 0.000 1.030 138 K CB 0.828 33.290 32.500 -0.064 0.000 0.974 138 K HN -0.041 nan 8.250 nan 0.000 0.585 139 Y N 3.043 123.315 120.300 -0.047 0.000 2.736 139 Y HA 0.150 4.701 4.550 0.002 0.000 0.339 139 Y C -0.458 175.429 175.900 -0.022 0.000 1.301 139 Y CA -1.301 56.797 58.100 -0.004 0.000 1.676 139 Y CB -1.087 37.403 38.460 0.050 0.000 1.725 139 Y HN 0.085 nan 8.280 nan 0.000 0.466 140 H N 0.535 119.583 119.070 -0.037 0.000 2.871 140 H HA 0.320 4.877 4.556 0.002 0.000 0.355 140 H C 1.013 175.975 175.328 -0.610 0.000 1.092 140 H CA 0.392 56.316 56.048 -0.206 0.000 1.420 140 H CB 0.788 30.487 29.762 -0.105 0.000 1.400 140 H HN 0.689 nan 8.280 nan 0.000 0.604 141 G N 1.064 109.560 108.800 -0.506 0.000 2.574 141 G HA2 0.462 4.423 3.960 0.002 0.000 0.248 141 G HA3 0.462 4.423 3.960 0.002 0.000 0.248 141 G C -0.710 174.007 174.900 -0.304 0.000 1.422 141 G CA -0.807 43.811 45.100 -0.803 0.000 1.051 141 G HN 0.567 nan 8.290 nan 0.000 0.560 142 K N -0.983 119.328 120.400 -0.149 0.000 2.482 142 K HA 0.532 4.853 4.320 0.002 0.000 0.257 142 K C -1.221 175.405 176.600 0.043 0.000 0.969 142 K CA -0.739 55.522 56.287 -0.043 0.000 0.842 142 K CB 2.165 34.648 32.500 -0.028 0.000 1.359 142 K HN 0.604 nan 8.250 nan 0.000 0.441 143 T N -0.877 113.721 114.554 0.072 0.000 2.770 143 T HA 0.597 4.948 4.350 0.002 0.000 0.283 143 T C -0.107 174.667 174.700 0.124 0.000 0.988 143 T CA -0.711 61.488 62.100 0.166 0.000 0.957 143 T CB -0.019 68.995 68.868 0.243 0.000 0.930 143 T HN 0.382 nan 8.240 nan 0.000 0.443 144 I N 5.216 125.854 120.570 0.114 0.000 2.412 144 I HA 0.364 4.535 4.170 0.002 0.000 0.296 144 I C -1.765 174.417 176.117 0.109 0.000 0.987 144 I CA -2.793 58.556 61.300 0.080 0.000 1.180 144 I CB 2.345 40.365 38.000 0.033 0.000 1.340 144 I HN 0.486 nan 8.210 nan 0.000 0.455 145 P HA 0.171 nan 4.420 nan 0.000 0.218 145 P C -0.022 177.328 177.300 0.083 0.000 1.793 145 P CA 0.084 63.237 63.100 0.089 0.000 0.941 145 P CB 0.088 31.825 31.700 0.062 0.000 1.919 146 I N 0.854 121.485 120.570 0.102 0.000 2.938 146 I HA 0.050 4.221 4.170 0.002 0.000 0.285 146 I C 0.352 176.552 176.117 0.137 0.000 1.182 146 I CA -0.080 61.279 61.300 0.099 0.000 1.388 146 I CB 0.677 38.732 38.000 0.091 0.000 1.390 146 I HN 0.009 nan 8.210 nan 0.000 0.600 147 D N 4.130 124.607 120.400 0.129 0.000 2.360 147 D HA 0.433 5.074 4.640 0.002 0.000 0.242 147 D C 0.337 176.783 176.300 0.243 0.000 1.184 147 D CA 1.030 55.113 54.000 0.138 0.000 0.930 147 D CB 0.626 41.487 40.800 0.102 0.000 1.161 147 D HN 0.943 nan 8.370 nan 0.000 0.447 148 G N 0.612 109.501 108.800 0.148 0.000 2.855 148 G HA2 -0.206 3.755 3.960 0.002 0.000 0.352 148 G HA3 -0.206 3.755 3.960 0.002 0.000 0.352 148 G C -0.683 174.121 174.900 -0.160 0.000 1.415 148 G CA -0.619 44.517 45.100 0.059 0.000 0.871 148 G HN 0.530 nan 8.290 nan 0.000 0.543 149 D N 0.948 121.003 120.400 -0.575 0.000 2.608 149 D HA 0.442 5.084 4.640 0.002 0.000 0.224 149 D C 0.013 175.812 176.300 -0.835 0.000 1.123 149 D CA 1.015 54.679 54.000 -0.561 0.000 1.030 149 D CB -0.527 40.018 40.800 -0.425 0.000 1.093 149 D HN 0.284 nan 8.370 nan 0.000 0.497 150 F N 0.367 120.360 119.950 0.073 0.000 2.599 150 F HA 0.353 4.881 4.527 0.002 0.000 0.311 150 F C -0.307 175.608 175.800 0.192 0.000 1.076 150 F CA -1.498 56.564 58.000 0.104 0.000 0.937 150 F CB 1.615 40.648 39.000 0.056 0.000 1.282 150 F HN -0.135 nan 8.300 nan 0.000 0.460 151 F N 2.395 122.489 119.950 0.239 0.000 2.332 151 F HA 0.602 5.130 4.527 0.002 0.000 0.368 151 F C -0.395 175.522 175.800 0.195 0.000 1.110 151 F CA -1.121 56.989 58.000 0.185 0.000 1.087 151 F CB 0.792 39.894 39.000 0.170 0.000 1.235 151 F HN 0.277 nan 8.300 nan 0.000 0.470 152 S N 6.942 122.665 115.700 0.039 0.000 2.472 152 S HA 0.786 5.257 4.470 0.002 0.000 0.303 152 S C -1.373 173.087 174.600 -0.232 0.000 1.099 152 S CA -0.251 57.829 58.200 -0.200 0.000 1.077 152 S CB 0.538 63.698 63.200 -0.068 0.000 1.031 152 S HN 0.670 nan 8.310 nan 0.000 0.487 153 Y N 0.178 120.232 120.300 -0.411 0.000 2.624 153 Y HA 0.697 5.248 4.550 0.002 0.000 0.334 153 Y C -0.585 175.200 175.900 -0.192 0.000 1.155 153 Y CA -1.085 56.836 58.100 -0.300 0.000 1.046 153 Y CB 0.659 38.870 38.460 -0.415 0.000 1.316 153 Y HN 0.550 nan 8.280 nan 0.000 0.457 154 T N 0.164 114.748 114.554 0.051 0.000 2.888 154 T HA 0.694 5.045 4.350 0.002 0.000 0.284 154 T C -0.737 174.034 174.700 0.117 0.000 1.017 154 T CA -1.034 61.074 62.100 0.014 0.000 1.022 154 T CB 1.746 70.634 68.868 0.034 0.000 1.013 154 T HN 0.818 nan 8.240 nan 0.000 0.465 155 R N 1.064 121.634 120.500 0.116 0.000 2.343 155 R HA 0.281 4.622 4.340 0.002 0.000 0.320 155 R C -0.413 176.022 176.300 0.224 0.000 0.956 155 R CA -0.630 55.560 56.100 0.150 0.000 0.836 155 R CB 0.937 31.318 30.300 0.135 0.000 1.151 155 R HN 0.756 nan 8.270 nan 0.000 0.450 156 H N 2.758 121.853 119.070 0.042 0.000 2.914 156 H HA 0.103 4.660 4.556 0.002 0.000 0.264 156 H C -0.242 175.143 175.328 0.094 0.000 1.433 156 H CA -0.275 55.802 56.048 0.049 0.000 1.342 156 H CB 0.721 30.483 29.762 0.000 0.000 1.582 156 H HN 0.403 nan 8.280 nan 0.000 0.525 157 E N 3.612 123.926 120.200 0.189 0.000 2.280 157 E HA 0.218 4.570 4.350 0.002 0.000 0.264 157 E C -2.417 174.301 176.600 0.197 0.000 1.064 157 E CA -2.191 54.312 56.400 0.171 0.000 0.900 157 E CB 0.817 30.607 29.700 0.149 0.000 1.123 157 E HN 0.372 nan 8.360 nan 0.000 0.418 158 P HA -0.041 nan 4.420 nan 0.000 0.275 158 P C 0.517 177.971 177.300 0.256 0.000 1.228 158 P CA -0.094 63.194 63.100 0.314 0.000 0.786 158 P CB 0.762 32.775 31.700 0.520 0.000 0.927 159 V N 1.765 121.764 119.914 0.142 0.000 2.626 159 V HA 0.060 4.181 4.120 0.002 0.000 0.252 159 V C 1.056 177.088 176.094 -0.103 0.000 1.067 159 V CA 2.666 64.983 62.300 0.029 0.000 1.081 159 V CB -1.151 30.659 31.823 -0.022 0.000 0.686 159 V HN 0.976 nan 8.190 nan 0.000 0.468 160 G N -0.977 107.655 108.800 -0.280 0.000 2.348 160 G HA2 -0.136 3.825 3.960 0.002 0.000 0.199 160 G HA3 -0.136 3.825 3.960 0.002 0.000 0.199 160 G C -0.480 174.057 174.900 -0.606 0.000 1.235 160 G CA -0.269 44.274 45.100 -0.928 0.000 1.264 160 G HN 0.553 nan 8.290 nan 0.000 0.543 161 V N 1.061 120.706 119.914 -0.449 0.000 2.439 161 V HA 0.409 4.530 4.120 0.002 0.000 0.271 161 V C 0.511 176.531 176.094 -0.124 0.000 1.040 161 V CA -0.169 61.991 62.300 -0.234 0.000 1.002 161 V CB 0.282 31.991 31.823 -0.191 0.000 1.000 161 V HN 0.831 nan 8.190 nan 0.000 0.477 162 C N 4.786 124.057 119.300 -0.047 0.000 2.303 162 C HA 0.719 5.180 4.460 0.002 0.000 0.326 162 C C 1.028 176.035 174.990 0.028 0.000 1.285 162 C CA -0.858 58.178 59.018 0.031 0.000 1.675 162 C CB 0.387 28.234 27.740 0.178 0.000 2.289 162 C HN 1.015 nan 8.230 nan 0.000 0.512 163 G N 2.810 111.627 108.800 0.029 0.000 2.338 163 G HA2 0.551 4.512 3.960 0.002 0.000 0.298 163 G HA3 0.551 4.512 3.960 0.002 0.000 0.298 163 G C -0.907 174.041 174.900 0.080 0.000 1.140 163 G CA -0.155 44.968 45.100 0.039 0.000 0.860 163 G HN 0.806 nan 8.290 nan 0.000 0.470 164 Q N 1.574 121.422 119.800 0.081 0.000 2.309 164 Q HA 0.413 4.755 4.340 0.002 0.000 0.270 164 Q C -0.821 175.234 176.000 0.091 0.000 1.023 164 Q CA -0.396 55.467 55.803 0.098 0.000 0.758 164 Q CB 2.643 31.432 28.738 0.086 0.000 1.247 164 Q HN 0.531 nan 8.270 nan 0.000 0.455 165 I N 4.708 125.350 120.570 0.120 0.000 2.378 165 I HA 0.512 4.683 4.170 0.002 0.000 0.291 165 I C -0.121 175.989 176.117 -0.013 0.000 0.992 165 I CA -0.847 60.525 61.300 0.120 0.000 1.154 165 I CB 1.015 39.193 38.000 0.296 0.000 1.315 165 I HN 0.531 nan 8.210 nan 0.000 0.448 166 I N 4.920 125.468 120.570 -0.037 0.000 2.892 166 I HA 0.740 4.912 4.170 0.002 0.000 0.306 166 I C -2.690 173.351 176.117 -0.128 0.000 1.078 166 I CA -2.235 58.992 61.300 -0.121 0.000 1.032 166 I CB 2.262 40.221 38.000 -0.068 0.000 1.229 166 I HN 0.239 nan 8.210 nan 0.000 0.435 167 P HA 0.141 nan 4.420 nan 0.000 0.302 167 P C -0.166 177.019 177.300 -0.191 0.000 1.307 167 P CA -0.044 62.875 63.100 -0.303 0.000 0.754 167 P CB 0.628 32.025 31.700 -0.505 0.000 1.298 168 W N -0.059 121.229 121.300 -0.022 0.000 3.058 168 W HA 0.057 4.718 4.660 0.002 0.000 0.306 168 W C 1.011 177.464 176.519 -0.110 0.000 1.188 168 W CA 0.261 57.581 57.345 -0.043 0.000 1.651 168 W CB -1.598 27.846 29.460 -0.026 0.000 1.051 168 W HN 0.197 nan 8.180 nan 0.000 0.592 169 N N 2.280 120.726 118.700 -0.423 0.000 2.223 169 N HA -0.201 4.540 4.740 0.002 0.000 0.185 169 N C -0.055 175.011 175.510 -0.740 0.000 1.016 169 N CA 1.041 53.796 53.050 -0.492 0.000 0.863 169 N CB -1.197 36.832 38.487 -0.763 0.000 0.983 169 N HN 0.136 nan 8.380 nan 0.000 0.429 170 F N -0.724 119.094 119.950 -0.219 0.000 2.710 170 F HA 0.422 4.951 4.527 0.002 0.000 0.345 170 F C -1.830 173.854 175.800 -0.194 0.000 1.362 170 F CA -2.066 55.795 58.000 -0.232 0.000 1.175 170 F CB 2.120 40.895 39.000 -0.374 0.000 1.561 170 F HN -0.187 nan 8.300 nan 0.000 0.593 171 P HA -0.233 nan 4.420 nan 0.000 0.214 171 P C 1.902 179.207 177.300 0.008 0.000 1.172 171 P CA 1.797 64.908 63.100 0.018 0.000 0.925 171 P CB 0.391 32.112 31.700 0.036 0.000 0.793 172 L N -2.097 119.136 121.223 0.017 0.000 2.027 172 L HA -0.150 4.191 4.340 0.002 0.000 0.206 172 L C 2.468 179.331 176.870 -0.012 0.000 1.074 172 L CA 0.937 55.789 54.840 0.020 0.000 0.745 172 L CB -1.000 41.081 42.059 0.038 0.000 0.898 172 L HN -0.015 nan 8.230 nan 0.000 0.433 173 L N -0.641 120.546 121.223 -0.060 0.000 2.017 173 L HA -0.226 4.116 4.340 0.002 0.000 0.208 173 L C 2.511 179.172 176.870 -0.348 0.000 1.073 173 L CA 1.846 56.563 54.840 -0.204 0.000 0.745 173 L CB -0.428 41.406 42.059 -0.375 0.000 0.894 173 L HN 0.173 nan 8.230 nan 0.000 0.432 174 M N -0.906 118.501 119.600 -0.323 0.000 2.159 174 M HA -0.233 4.248 4.480 0.002 0.000 0.263 174 M C 2.252 178.520 176.300 -0.053 0.000 1.063 174 M CA 1.688 56.828 55.300 -0.267 0.000 1.110 174 M CB -1.257 31.225 32.600 -0.196 0.000 1.374 174 M HN 0.533 nan 8.290 nan 0.000 0.411 175 Q N -0.021 119.763 119.800 -0.027 0.000 2.020 175 Q HA -0.139 4.202 4.340 0.002 0.000 0.202 175 Q C 2.048 178.076 176.000 0.046 0.000 0.982 175 Q CA 2.092 57.901 55.803 0.010 0.000 0.838 175 Q CB -0.077 28.664 28.738 0.006 0.000 0.899 175 Q HN 0.448 nan 8.270 nan 0.000 0.423 176 A N 0.267 123.135 122.820 0.081 0.000 1.883 176 A HA -0.207 4.114 4.320 0.002 0.000 0.217 176 A C 1.616 179.347 177.584 0.245 0.000 1.186 176 A CA 1.473 53.602 52.037 0.152 0.000 0.624 176 A CB -1.366 17.751 19.000 0.194 0.000 0.822 176 A HN 0.685 nan 8.150 nan 0.000 0.444 177 W N 0.300 121.586 121.300 -0.024 0.000 2.341 177 W HA -0.114 4.547 4.660 0.002 0.000 0.283 177 W C 2.181 178.654 176.519 -0.078 0.000 1.215 177 W CA 1.558 58.891 57.345 -0.021 0.000 1.211 177 W CB -0.135 29.301 29.460 -0.039 0.000 1.131 177 W HN 0.262 nan 8.180 nan 0.000 0.552 178 K N -0.588 119.888 120.400 0.128 0.000 2.121 178 K HA 0.105 4.427 4.320 0.002 0.000 0.203 178 K C 2.070 178.561 176.600 -0.181 0.000 1.041 178 K CA 0.648 56.929 56.287 -0.010 0.000 0.969 178 K CB -1.045 31.482 32.500 0.045 0.000 0.799 178 K HN 0.175 nan 8.250 nan 0.000 0.456 179 L N 0.722 121.877 121.223 -0.114 0.000 2.046 179 L HA -0.129 4.212 4.340 0.002 0.000 0.208 179 L C 2.494 179.257 176.870 -0.178 0.000 1.077 179 L CA 1.503 56.250 54.840 -0.155 0.000 0.747 179 L CB -1.204 40.783 42.059 -0.119 0.000 0.896 179 L HN 0.293 nan 8.230 nan 0.000 0.432 180 G N 1.258 109.977 108.800 -0.135 0.000 2.628 180 G HA2 -0.251 3.710 3.960 0.002 0.000 0.217 180 G HA3 -0.251 3.710 3.960 0.002 0.000 0.217 180 G C -0.446 174.208 174.900 -0.410 0.000 1.240 180 G CA 1.221 46.253 45.100 -0.113 0.000 0.792 180 G HN 0.325 nan 8.290 nan 0.000 0.593 181 P HA -0.018 nan 4.420 nan 0.000 0.216 181 P C 2.087 178.990 177.300 -0.662 0.000 1.153 181 P CA 2.084 64.594 63.100 -0.985 0.000 0.844 181 P CB -0.187 30.874 31.700 -1.064 0.000 0.787 182 A N 0.636 122.925 122.820 -0.884 0.000 1.865 182 A HA -0.144 4.177 4.320 0.002 0.000 0.217 182 A C 2.500 180.014 177.584 -0.116 0.000 1.191 182 A CA 1.614 53.244 52.037 -0.677 0.000 0.623 182 A CB -1.659 16.976 19.000 -0.609 0.000 0.826 182 A HN 0.122 nan 8.150 nan 0.000 0.444 183 L N -0.952 120.252 121.223 -0.033 0.000 2.141 183 L HA -0.131 4.210 4.340 0.002 0.000 0.209 183 L C 2.996 180.070 176.870 0.340 0.000 1.094 183 L CA 0.859 55.865 54.840 0.277 0.000 0.763 183 L CB -0.501 41.681 42.059 0.206 0.000 0.908 183 L HN 0.449 nan 8.230 nan 0.000 0.437 184 A N -0.013 122.901 122.820 0.157 0.000 2.067 184 A HA -0.146 4.176 4.320 0.002 0.000 0.219 184 A C 2.177 179.841 177.584 0.133 0.000 1.158 184 A CA 1.901 54.040 52.037 0.170 0.000 0.661 184 A CB -0.665 18.455 19.000 0.201 0.000 0.801 184 A HN 0.500 nan 8.150 nan 0.000 0.452 185 T N -4.540 110.078 114.554 0.107 0.000 3.086 185 T HA 0.428 4.779 4.350 0.002 0.000 0.250 185 T C 1.210 176.002 174.700 0.154 0.000 1.074 185 T CA 0.892 63.068 62.100 0.127 0.000 0.988 185 T CB 0.244 69.186 68.868 0.122 0.000 0.988 185 T HN 1.590 nan 8.240 nan 0.000 0.530 186 G N 1.660 110.571 108.800 0.184 0.000 2.132 186 G HA2 -0.218 3.743 3.960 0.002 0.000 0.228 186 G HA3 -0.218 3.743 3.960 0.002 0.000 0.228 186 G C -0.137 175.131 174.900 0.613 0.000 1.000 186 G CA -0.389 44.795 45.100 0.139 0.000 0.693 186 G HN 0.560 nan 8.290 nan 0.000 0.515 187 N N -0.629 118.436 118.700 0.609 0.000 2.447 187 N HA 0.641 5.382 4.740 0.002 0.000 0.271 187 N C 0.396 176.189 175.510 0.471 0.000 1.226 187 N CA 0.391 53.755 53.050 0.523 0.000 0.980 187 N CB 2.005 40.661 38.487 0.282 0.000 1.206 187 N HN 0.686 nan 8.380 nan 0.000 0.558 188 V N -1.871 118.170 119.914 0.212 0.000 2.769 188 V HA 0.784 4.906 4.120 0.002 0.000 0.312 188 V C 0.077 176.153 176.094 -0.031 0.000 1.061 188 V CA -0.891 61.420 62.300 0.019 0.000 0.931 188 V CB 1.347 33.191 31.823 0.034 0.000 1.010 188 V HN 0.453 nan 8.190 nan 0.000 0.433 189 V N 1.934 121.803 119.914 -0.075 0.000 3.001 189 V HA 0.921 5.043 4.120 0.002 0.000 0.314 189 V C -0.936 175.128 176.094 -0.050 0.000 1.099 189 V CA -0.664 61.606 62.300 -0.050 0.000 0.989 189 V CB 2.281 34.077 31.823 -0.046 0.000 1.040 189 V HN 0.949 nan 8.190 nan 0.000 0.434 190 V N 5.386 125.284 119.914 -0.026 0.000 2.398 190 V HA 0.461 4.582 4.120 0.002 0.000 0.282 190 V C -0.171 175.931 176.094 0.015 0.000 1.014 190 V CA -0.190 62.102 62.300 -0.013 0.000 0.838 190 V CB 1.237 33.040 31.823 -0.033 0.000 1.018 190 V HN 1.025 nan 8.190 nan 0.000 0.432 191 M N 4.869 124.484 119.600 0.025 0.000 2.238 191 M HA 0.555 5.036 4.480 0.002 0.000 0.350 191 M C -0.505 175.829 176.300 0.057 0.000 1.138 191 M CA -0.475 54.847 55.300 0.038 0.000 1.040 191 M CB 1.123 33.736 32.600 0.021 0.000 1.639 191 M HN 0.362 nan 8.290 nan 0.000 0.451 192 K N 5.657 126.096 120.400 0.065 0.000 2.347 192 K HA 0.333 4.655 4.320 0.002 0.000 0.262 192 K C -1.125 175.516 176.600 0.068 0.000 1.052 192 K CA -0.339 55.992 56.287 0.073 0.000 0.946 192 K CB 0.601 33.151 32.500 0.083 0.000 1.220 192 K HN 0.696 nan 8.250 nan 0.000 0.450 193 V N 0.900 120.857 119.914 0.071 0.000 2.834 193 V HA 0.553 4.674 4.120 0.002 0.000 0.301 193 V C 0.515 176.656 176.094 0.078 0.000 1.066 193 V CA -1.094 61.250 62.300 0.073 0.000 1.052 193 V CB 0.975 32.851 31.823 0.089 0.000 1.021 193 V HN 0.674 nan 8.190 nan 0.000 0.480 194 A N 3.336 126.214 122.820 0.096 0.000 2.520 194 A HA 0.262 4.583 4.320 0.002 0.000 0.245 194 A C 1.376 179.035 177.584 0.126 0.000 1.072 194 A CA 0.292 52.412 52.037 0.139 0.000 0.761 194 A CB 0.016 19.160 19.000 0.239 0.000 1.004 194 A HN 1.152 nan 8.150 nan 0.000 0.499 195 E N 2.597 122.820 120.200 0.039 0.000 2.209 195 E HA -0.292 4.059 4.350 0.002 0.000 0.196 195 E C 1.034 177.740 176.600 0.177 0.000 0.993 195 E CA 1.880 58.251 56.400 -0.048 0.000 0.819 195 E CB -0.255 29.157 29.700 -0.479 0.000 0.745 195 E HN 0.849 nan 8.360 nan 0.000 0.477 196 Q N 0.616 120.497 119.800 0.134 0.000 2.245 196 Q HA 0.006 4.347 4.340 0.002 0.000 0.201 196 Q C 0.554 176.605 176.000 0.086 0.000 0.955 196 Q CA 1.653 57.495 55.803 0.066 0.000 0.870 196 Q CB 0.451 29.119 28.738 -0.117 0.000 0.945 196 Q HN 0.463 nan 8.270 nan 0.000 0.461 197 T N -3.290 111.350 114.554 0.142 0.000 3.428 197 T HA 0.298 4.649 4.350 0.002 0.000 0.301 197 T C -2.533 172.234 174.700 0.113 0.000 1.323 197 T CA -1.333 60.835 62.100 0.113 0.000 1.647 197 T CB 1.363 70.311 68.868 0.132 0.000 0.871 197 T HN -0.060 nan 8.240 nan 0.000 0.627 198 P HA 0.258 nan 4.420 nan 0.000 0.244 198 P C 1.646 178.996 177.300 0.084 0.000 1.191 198 P CA -0.200 62.970 63.100 0.117 0.000 0.829 198 P CB 0.456 32.259 31.700 0.172 0.000 1.008 199 L N 0.695 121.947 121.223 0.047 0.000 1.971 199 L HA -0.179 4.162 4.340 0.002 0.000 0.215 199 L C 2.797 179.720 176.870 0.089 0.000 1.072 199 L CA 2.926 57.789 54.840 0.038 0.000 0.758 199 L CB -2.185 39.869 42.059 -0.008 0.000 0.889 199 L HN 0.112 nan 8.230 nan 0.000 0.433 200 T N -1.937 112.660 114.554 0.072 0.000 2.720 200 T HA -0.177 4.174 4.350 0.002 0.000 0.268 200 T C 1.955 176.750 174.700 0.159 0.000 1.037 200 T CA 1.099 63.265 62.100 0.109 0.000 1.144 200 T CB -0.551 68.352 68.868 0.058 0.000 0.864 200 T HN 0.350 nan 8.240 nan 0.000 0.444 201 A N 1.562 124.448 122.820 0.110 0.000 1.972 201 A HA 0.169 4.491 4.320 0.002 0.000 0.219 201 A C 2.460 180.102 177.584 0.096 0.000 1.169 201 A CA 1.231 53.319 52.037 0.086 0.000 0.635 201 A CB -0.849 18.191 19.000 0.067 0.000 0.810 201 A HN 0.570 nan 8.150 nan 0.000 0.446 202 L N -2.409 118.909 121.223 0.158 0.000 2.156 202 L HA -0.136 4.205 4.340 0.002 0.000 0.208 202 L C 2.553 179.590 176.870 0.279 0.000 1.095 202 L CA 1.415 56.407 54.840 0.253 0.000 0.770 202 L CB -0.608 41.588 42.059 0.228 0.000 0.914 202 L HN 0.557 nan 8.230 nan 0.000 0.439 203 Y N 0.513 120.895 120.300 0.136 0.000 2.200 203 Y HA -0.183 4.368 4.550 0.002 0.000 0.290 203 Y C 2.415 178.380 175.900 0.107 0.000 1.137 203 Y CA 1.265 59.467 58.100 0.170 0.000 1.163 203 Y CB -0.246 38.367 38.460 0.256 0.000 0.988 203 Y HN -0.187 nan 8.280 nan 0.000 0.518 204 V N 0.479 120.431 119.914 0.063 0.000 2.469 204 V HA -0.357 3.764 4.120 0.002 0.000 0.251 204 V C 2.618 178.574 176.094 -0.230 0.000 1.064 204 V CA 1.693 63.955 62.300 -0.064 0.000 1.066 204 V CB -1.535 30.291 31.823 0.004 0.000 0.667 204 V HN 0.575 nan 8.190 nan 0.000 0.461 205 A N 0.119 122.747 122.820 -0.320 0.000 1.933 205 A HA -0.263 4.059 4.320 0.002 0.000 0.218 205 A C 2.076 179.197 177.584 -0.771 0.000 1.175 205 A CA 2.171 53.734 52.037 -0.791 0.000 0.628 205 A CB -0.728 17.489 19.000 -1.304 0.000 0.814 205 A HN 0.569 nan 8.150 nan 0.000 0.444 206 N N 0.051 118.527 118.700 -0.372 0.000 2.120 206 N HA -0.086 4.656 4.740 0.002 0.000 0.188 206 N C 1.558 176.946 175.510 -0.203 0.000 1.024 206 N CA 1.443 54.399 53.050 -0.158 0.000 0.852 206 N CB -0.383 38.022 38.487 -0.136 0.000 1.003 206 N HN 0.501 nan 8.380 nan 0.000 0.424 207 L N 0.013 121.059 121.223 -0.294 0.000 2.093 207 L HA -0.091 4.251 4.340 0.002 0.000 0.208 207 L C 2.043 178.886 176.870 -0.046 0.000 1.085 207 L CA 0.698 55.439 54.840 -0.165 0.000 0.755 207 L CB -0.367 41.604 42.059 -0.146 0.000 0.904 207 L HN 0.208 nan 8.230 nan 0.000 0.435 208 I N 0.156 120.673 120.570 -0.090 0.000 2.208 208 I HA -0.337 3.834 4.170 0.002 0.000 0.245 208 I C 2.740 178.956 176.117 0.165 0.000 1.097 208 I CA 1.467 62.770 61.300 0.005 0.000 1.363 208 I CB -0.333 37.532 38.000 -0.224 0.000 1.051 208 I HN 0.284 nan 8.210 nan 0.000 0.413 209 K N 1.274 121.734 120.400 0.101 0.000 2.057 209 K HA -0.258 4.063 4.320 0.002 0.000 0.207 209 K C 2.097 178.760 176.600 0.106 0.000 1.049 209 K CA 1.788 58.164 56.287 0.149 0.000 0.931 209 K CB -0.124 32.480 32.500 0.173 0.000 0.714 209 K HN 0.276 nan 8.250 nan 0.000 0.440 210 E N -0.230 120.009 120.200 0.064 0.000 2.204 210 E HA -0.142 4.210 4.350 0.002 0.000 0.194 210 E C 1.618 178.253 176.600 0.058 0.000 0.989 210 E CA 0.802 57.229 56.400 0.044 0.000 0.824 210 E CB -0.055 29.650 29.700 0.008 0.000 0.756 210 E HN 0.466 nan 8.360 nan 0.000 0.477 211 A N 0.111 122.991 122.820 0.101 0.000 2.067 211 A HA 0.071 4.392 4.320 0.002 0.000 0.219 211 A C 1.852 179.448 177.584 0.019 0.000 1.158 211 A CA 1.335 53.430 52.037 0.096 0.000 0.661 211 A CB -0.404 18.738 19.000 0.237 0.000 0.801 211 A HN 0.497 nan 8.150 nan 0.000 0.452 212 G N -2.813 106.027 108.800 0.067 0.000 2.154 212 G HA2 -0.173 3.788 3.960 0.002 0.000 0.186 212 G HA3 -0.173 3.788 3.960 0.002 0.000 0.186 212 G C -0.037 174.869 174.900 0.010 0.000 1.000 212 G CA -0.197 44.915 45.100 0.020 0.000 0.664 212 G HN 0.271 nan 8.290 nan 0.000 0.513 213 F N 1.563 121.529 119.950 0.027 0.000 2.529 213 F HA 0.426 4.954 4.527 0.002 0.000 0.365 213 F C -1.200 174.586 175.800 -0.024 0.000 1.102 213 F CA -1.432 56.564 58.000 -0.007 0.000 1.271 213 F CB 0.573 39.511 39.000 -0.104 0.000 1.120 213 F HN -0.098 nan 8.300 nan 0.000 0.579 214 P HA 0.089 nan 4.420 nan 0.000 0.269 214 P C -2.539 174.762 177.300 0.002 0.000 1.209 214 P CA -0.933 62.220 63.100 0.088 0.000 0.776 214 P CB 0.108 31.898 31.700 0.149 0.000 0.876 215 P HA 0.016 nan 4.420 nan 0.000 0.264 215 P C 1.026 178.262 177.300 -0.106 0.000 1.183 215 P CA 1.438 64.482 63.100 -0.094 0.000 0.763 215 P CB 0.081 31.731 31.700 -0.083 0.000 0.807 216 G N 1.241 109.944 108.800 -0.162 0.000 2.225 216 G HA2 -0.309 3.653 3.960 0.002 0.000 0.254 216 G HA3 -0.309 3.653 3.960 0.002 0.000 0.254 216 G C 1.036 175.841 174.900 -0.158 0.000 0.988 216 G CA 0.259 45.278 45.100 -0.136 0.000 0.625 216 G HN 0.398 nan 8.290 nan 0.000 0.527 217 V N -0.011 119.760 119.914 -0.237 0.000 2.295 217 V HA 0.056 4.177 4.120 0.002 0.000 0.246 217 V C 1.453 177.354 176.094 -0.321 0.000 1.049 217 V CA 2.034 64.077 62.300 -0.428 0.000 1.024 217 V CB -0.024 31.334 31.823 -0.776 0.000 0.648 217 V HN 0.459 nan 8.190 nan 0.000 0.447 218 V N 1.726 121.499 119.914 -0.235 0.000 2.443 218 V HA 0.471 4.593 4.120 0.002 0.000 0.293 218 V C -0.812 175.285 176.094 0.006 0.000 1.021 218 V CA -0.770 61.438 62.300 -0.153 0.000 0.848 218 V CB 1.581 33.263 31.823 -0.234 0.000 0.998 218 V HN 0.426 nan 8.190 nan 0.000 0.424 219 N N 5.343 124.046 118.700 0.005 0.000 2.284 219 N HA 0.657 5.399 4.740 0.002 0.000 0.300 219 N C -1.209 174.356 175.510 0.092 0.000 1.047 219 N CA -0.455 52.629 53.050 0.056 0.000 0.821 219 N CB 3.107 41.573 38.487 -0.035 0.000 1.337 219 N HN 0.502 nan 8.380 nan 0.000 0.482 220 I N 1.474 122.147 120.570 0.171 0.000 2.418 220 I HA 0.322 4.493 4.170 0.002 0.000 0.287 220 I C -0.437 175.776 176.117 0.159 0.000 1.008 220 I CA -0.987 60.394 61.300 0.135 0.000 1.104 220 I CB 2.100 40.169 38.000 0.114 0.000 1.264 220 I HN 0.033 nan 8.210 nan 0.000 0.438 221 V N 8.155 128.144 119.914 0.125 0.000 2.304 221 V HA 0.309 4.431 4.120 0.002 0.000 0.278 221 V C -2.115 174.055 176.094 0.127 0.000 1.018 221 V CA -1.541 60.838 62.300 0.132 0.000 0.814 221 V CB 1.384 33.267 31.823 0.100 0.000 1.021 221 V HN 0.567 nan 8.190 nan 0.000 0.440 222 P HA 0.600 nan 4.420 nan 0.000 0.279 222 P C 0.098 177.463 177.300 0.108 0.000 1.239 222 P CA 0.370 63.577 63.100 0.179 0.000 0.789 222 P CB 2.196 34.058 31.700 0.270 0.000 0.933 223 G N 1.249 109.966 108.800 -0.138 0.000 2.333 223 G HA2 0.308 4.269 3.960 0.002 0.000 0.288 223 G HA3 0.308 4.269 3.960 0.002 0.000 0.288 223 G C -1.609 172.882 174.900 -0.682 0.000 1.286 223 G CA -0.820 43.975 45.100 -0.509 0.000 0.865 223 G HN 0.266 nan 8.290 nan 0.000 0.506 224 F N 0.499 120.295 119.950 -0.256 0.000 2.370 224 F HA 0.522 5.050 4.527 0.002 0.000 0.319 224 F C 1.866 177.630 175.800 -0.060 0.000 1.129 224 F CA 0.569 58.462 58.000 -0.178 0.000 1.109 224 F CB 1.458 40.356 39.000 -0.170 0.000 1.262 224 F HN 0.636 nan 8.300 nan 0.000 0.534 225 G N 0.478 109.397 108.800 0.199 0.000 2.434 225 G HA2 -0.113 3.849 3.960 0.002 0.000 0.214 225 G HA3 -0.113 3.849 3.960 0.002 0.000 0.214 225 G C -0.986 173.973 174.900 0.098 0.000 1.202 225 G CA 0.521 45.703 45.100 0.136 0.000 0.788 225 G HN 0.468 nan 8.290 nan 0.000 0.539 226 P HA -0.056 nan 4.420 nan 0.000 0.221 226 P C 1.912 179.240 177.300 0.047 0.000 1.145 226 P CA 2.052 65.175 63.100 0.039 0.000 0.795 226 P CB -0.058 31.649 31.700 0.011 0.000 0.775 227 T N -3.335 111.268 114.554 0.081 0.000 3.065 227 T HA 0.211 4.562 4.350 0.002 0.000 0.234 227 T C 1.963 176.708 174.700 0.075 0.000 1.017 227 T CA 0.690 62.839 62.100 0.082 0.000 1.292 227 T CB -1.201 67.742 68.868 0.125 0.000 1.005 227 T HN -0.087 nan 8.240 nan 0.000 0.423 228 A N 1.806 124.675 122.820 0.081 0.000 1.873 228 A HA 0.299 4.620 4.320 0.002 0.000 0.215 228 A C 2.652 180.281 177.584 0.075 0.000 1.186 228 A CA 1.790 53.870 52.037 0.072 0.000 0.616 228 A CB -1.728 17.305 19.000 0.054 0.000 0.823 228 A HN 0.654 nan 8.150 nan 0.000 0.442 229 G N -0.286 108.561 108.800 0.079 0.000 2.480 229 G HA2 -0.059 3.903 3.960 0.002 0.000 0.216 229 G HA3 -0.059 3.903 3.960 0.002 0.000 0.216 229 G C 1.782 176.719 174.900 0.061 0.000 1.200 229 G CA 1.734 46.886 45.100 0.086 0.000 0.782 229 G HN 0.880 nan 8.290 nan 0.000 0.554 230 A N 0.927 123.773 122.820 0.042 0.000 2.019 230 A HA 0.269 4.590 4.320 0.002 0.000 0.219 230 A C 2.766 180.369 177.584 0.031 0.000 1.164 230 A CA 2.185 54.233 52.037 0.019 0.000 0.644 230 A CB -0.632 18.372 19.000 0.007 0.000 0.805 230 A HN 0.842 nan 8.150 nan 0.000 0.449 231 A N -0.016 122.835 122.820 0.052 0.000 1.902 231 A HA -0.058 4.263 4.320 0.002 0.000 0.217 231 A C 2.108 179.761 177.584 0.116 0.000 1.181 231 A CA 1.469 53.548 52.037 0.070 0.000 0.623 231 A CB -0.502 18.547 19.000 0.083 0.000 0.818 231 A HN 0.504 nan 8.150 nan 0.000 0.443 232 I N -0.369 120.263 120.570 0.104 0.000 2.133 232 I HA -0.235 3.936 4.170 0.002 0.000 0.238 232 I C 2.922 179.094 176.117 0.091 0.000 1.074 232 I CA 1.105 62.467 61.300 0.102 0.000 1.342 232 I CB -0.378 37.667 38.000 0.074 0.000 1.053 232 I HN 0.331 nan 8.210 nan 0.000 0.404 233 A N -0.383 122.471 122.820 0.056 0.000 2.070 233 A HA -0.137 4.184 4.320 0.002 0.000 0.220 233 A C 2.227 179.826 177.584 0.024 0.000 1.159 233 A CA 1.881 53.934 52.037 0.026 0.000 0.656 233 A CB -0.397 18.595 19.000 -0.014 0.000 0.800 233 A HN 0.420 nan 8.150 nan 0.000 0.453 234 S N -1.237 114.484 115.700 0.035 0.000 2.539 234 S HA 0.108 4.580 4.470 0.002 0.000 0.221 234 S C 0.450 175.063 174.600 0.021 0.000 0.987 234 S CA -0.576 57.632 58.200 0.013 0.000 0.929 234 S CB -0.162 63.031 63.200 -0.012 0.000 0.832 234 S HN 0.677 nan 8.310 nan 0.000 0.492 235 H N 2.936 122.002 119.070 -0.007 0.000 2.886 235 H HA 0.096 4.653 4.556 0.002 0.000 0.329 235 H C 0.809 176.131 175.328 -0.010 0.000 1.044 235 H CA 0.535 56.580 56.048 -0.005 0.000 1.456 235 H CB 0.641 30.402 29.762 -0.002 0.000 1.464 235 H HN 0.119 nan 8.280 nan 0.000 0.573 236 E N 2.978 123.211 120.200 0.056 0.000 2.478 236 E HA -0.113 4.238 4.350 0.002 0.000 0.198 236 E C 0.441 177.147 176.600 0.176 0.000 1.046 236 E CA 0.682 57.133 56.400 0.086 0.000 0.870 236 E CB 0.259 29.958 29.700 -0.002 0.000 0.818 236 E HN 0.561 nan 8.360 nan 0.000 0.527 237 D N -0.546 120.082 120.400 0.380 0.000 2.513 237 D HA 0.060 4.701 4.640 0.002 0.000 0.222 237 D C -0.839 175.454 176.300 -0.011 0.000 1.210 237 D CA -0.046 54.038 54.000 0.141 0.000 0.825 237 D CB 0.698 41.571 40.800 0.122 0.000 1.037 237 D HN -0.215 nan 8.370 nan 0.000 0.506 238 V N 1.818 121.739 119.914 0.011 0.000 2.350 238 V HA 0.164 4.285 4.120 0.002 0.000 0.276 238 V C 0.856 176.930 176.094 -0.034 0.000 1.028 238 V CA -0.451 61.818 62.300 -0.051 0.000 0.860 238 V CB 1.717 33.526 31.823 -0.024 0.000 0.990 238 V HN 0.056 nan 8.190 nan 0.000 0.453 239 D N 2.987 123.344 120.400 -0.071 0.000 2.194 239 D HA 0.009 4.651 4.640 0.002 0.000 0.204 239 D C 0.848 177.109 176.300 -0.065 0.000 0.964 239 D CA 1.062 55.020 54.000 -0.069 0.000 0.846 239 D CB 0.631 41.366 40.800 -0.107 0.000 0.962 239 D HN 0.374 nan 8.370 nan 0.000 0.490 240 K N 0.454 120.814 120.400 -0.067 0.000 2.508 240 K HA 0.417 4.738 4.320 0.002 0.000 0.260 240 K C -1.941 174.634 176.600 -0.041 0.000 0.949 240 K CA -0.664 55.578 56.287 -0.075 0.000 0.834 240 K CB 3.124 35.547 32.500 -0.129 0.000 1.365 240 K HN -0.152 nan 8.250 nan 0.000 0.437 241 V N 1.594 121.487 119.914 -0.035 0.000 2.686 241 V HA 0.782 4.903 4.120 0.002 0.000 0.306 241 V C -1.566 174.548 176.094 0.033 0.000 1.065 241 V CA -0.411 61.900 62.300 0.018 0.000 0.894 241 V CB 1.655 33.497 31.823 0.031 0.000 1.004 241 V HN 0.884 nan 8.190 nan 0.000 0.424 242 A N 6.507 129.381 122.820 0.091 0.000 2.319 242 A HA 0.853 5.174 4.320 0.002 0.000 0.310 242 A C -1.339 176.363 177.584 0.198 0.000 1.152 242 A CA -0.429 51.682 52.037 0.123 0.000 0.783 242 A CB 0.975 20.067 19.000 0.153 0.000 1.184 242 A HN 1.174 nan 8.150 nan 0.000 0.474 243 F N 2.080 122.057 119.950 0.045 0.000 2.532 243 F HA 0.744 5.272 4.527 0.002 0.000 0.321 243 F C -0.338 175.495 175.800 0.054 0.000 1.089 243 F CA -0.061 57.965 58.000 0.043 0.000 0.926 243 F CB 2.362 41.378 39.000 0.027 0.000 1.168 243 F HN 0.404 nan 8.300 nan 0.000 0.459 244 T N 4.317 118.328 114.554 -0.906 0.000 2.881 244 T HA 0.766 5.118 4.350 0.002 0.000 0.291 244 T C -0.266 173.766 174.700 -1.113 0.000 0.990 244 T CA -0.324 61.363 62.100 -0.688 0.000 0.976 244 T CB 1.117 69.818 68.868 -0.278 0.000 0.970 244 T HN 1.130 nan 8.240 nan 0.000 0.438 245 G N 1.790 110.117 108.800 -0.787 0.000 2.399 245 G HA2 0.460 4.422 3.960 0.002 0.000 0.256 245 G HA3 0.460 4.422 3.960 0.002 0.000 0.256 245 G C -0.628 174.251 174.900 -0.035 0.000 1.236 245 G CA -0.335 44.496 45.100 -0.448 0.000 0.914 245 G HN 0.935 nan 8.290 nan 0.000 0.482 246 S N -0.356 115.404 115.700 0.100 0.000 2.568 246 S HA 0.357 4.828 4.470 0.002 0.000 0.282 246 S C 1.361 176.091 174.600 0.217 0.000 1.338 246 S CA 1.050 59.312 58.200 0.103 0.000 1.045 246 S CB 1.249 64.497 63.200 0.079 0.000 0.873 246 S HN 0.821 nan 8.310 nan 0.000 0.516 247 T N 1.440 116.102 114.554 0.179 0.000 2.759 247 T HA -0.159 4.192 4.350 0.002 0.000 0.269 247 T C 1.625 176.386 174.700 0.101 0.000 1.042 247 T CA 1.770 63.975 62.100 0.175 0.000 1.140 247 T CB -0.485 68.505 68.868 0.203 0.000 0.864 247 T HN 0.859 nan 8.240 nan 0.000 0.455 248 E N 0.466 120.716 120.200 0.084 0.000 2.023 248 E HA -0.157 4.194 4.350 0.002 0.000 0.196 248 E C 1.945 178.541 176.600 -0.006 0.000 1.003 248 E CA 1.202 57.624 56.400 0.036 0.000 0.809 248 E CB -0.066 29.661 29.700 0.044 0.000 0.755 248 E HN 0.284 nan 8.360 nan 0.000 0.449 249 I N 0.978 121.551 120.570 0.005 0.000 2.614 249 I HA -0.093 4.078 4.170 0.002 0.000 0.258 249 I C 2.429 178.301 176.117 -0.409 0.000 1.189 249 I CA 1.164 62.379 61.300 -0.141 0.000 1.462 249 I CB -1.665 36.314 38.000 -0.036 0.000 1.092 249 I HN 0.236 nan 8.210 nan 0.000 0.442 250 G N 1.136 109.805 108.800 -0.217 0.000 2.418 250 G HA2 -0.241 3.720 3.960 0.002 0.000 0.217 250 G HA3 -0.241 3.720 3.960 0.002 0.000 0.217 250 G C 1.890 176.682 174.900 -0.180 0.000 1.158 250 G CA 0.327 45.296 45.100 -0.217 0.000 0.771 250 G HN 0.324 nan 8.290 nan 0.000 0.545 251 R N -0.240 120.197 120.500 -0.107 0.000 2.092 251 R HA 0.013 4.355 4.340 0.002 0.000 0.231 251 R C 2.620 178.853 176.300 -0.111 0.000 1.119 251 R CA 0.999 57.048 56.100 -0.083 0.000 0.970 251 R CB -0.529 29.741 30.300 -0.052 0.000 0.864 251 R HN 0.286 nan 8.270 nan 0.000 0.440 252 V N 1.479 121.307 119.914 -0.144 0.000 2.343 252 V HA -0.243 3.879 4.120 0.002 0.000 0.247 252 V C 2.300 178.296 176.094 -0.164 0.000 1.051 252 V CA 1.450 63.667 62.300 -0.138 0.000 1.036 252 V CB -0.406 31.332 31.823 -0.141 0.000 0.654 252 V HN 0.245 nan 8.190 nan 0.000 0.451 253 I N -0.110 120.302 120.570 -0.264 0.000 2.142 253 I HA -0.290 3.881 4.170 0.002 0.000 0.240 253 I C 2.541 178.576 176.117 -0.136 0.000 1.078 253 I CA 1.876 63.026 61.300 -0.250 0.000 1.343 253 I CB -1.202 36.541 38.000 -0.428 0.000 1.046 253 I HN 0.441 nan 8.210 nan 0.000 0.405 254 Q N 0.434 120.163 119.800 -0.117 0.000 2.124 254 Q HA -0.145 4.196 4.340 0.002 0.000 0.202 254 Q C 2.362 178.326 176.000 -0.060 0.000 0.977 254 Q CA 1.448 57.209 55.803 -0.070 0.000 0.850 254 Q CB 0.199 28.905 28.738 -0.054 0.000 0.901 254 Q HN 0.314 nan 8.270 nan 0.000 0.429 255 V N 0.744 120.618 119.914 -0.066 0.000 2.295 255 V HA -0.285 3.837 4.120 0.002 0.000 0.246 255 V C 2.329 178.394 176.094 -0.049 0.000 1.049 255 V CA 1.857 64.125 62.300 -0.053 0.000 1.024 255 V CB -1.052 30.739 31.823 -0.055 0.000 0.648 255 V HN 0.515 nan 8.190 nan 0.000 0.447 256 A N -0.161 122.626 122.820 -0.057 0.000 1.978 256 A HA -0.138 4.183 4.320 0.002 0.000 0.220 256 A C 2.392 179.956 177.584 -0.034 0.000 1.170 256 A CA 2.159 54.170 52.037 -0.045 0.000 0.636 256 A CB -0.705 18.265 19.000 -0.049 0.000 0.810 256 A HN 0.586 nan 8.150 nan 0.000 0.448 257 A N -0.551 122.247 122.820 -0.037 0.000 1.873 257 A HA 0.160 4.481 4.320 0.002 0.000 0.215 257 A C 2.411 179.980 177.584 -0.026 0.000 1.186 257 A CA 1.820 53.841 52.037 -0.027 0.000 0.616 257 A CB -1.336 17.645 19.000 -0.031 0.000 0.823 257 A HN 0.726 nan 8.150 nan 0.000 0.442 258 G N -0.936 107.846 108.800 -0.030 0.000 2.422 258 G HA2 -0.062 3.899 3.960 0.002 0.000 0.218 258 G HA3 -0.062 3.899 3.960 0.002 0.000 0.218 258 G C 1.658 176.543 174.900 -0.025 0.000 1.140 258 G CA 1.241 46.324 45.100 -0.027 0.000 0.775 258 G HN 0.499 nan 8.290 nan 0.000 0.545 259 S N 0.332 116.016 115.700 -0.026 0.000 2.489 259 S HA 0.022 4.494 4.470 0.002 0.000 0.228 259 S C 2.281 176.868 174.600 -0.022 0.000 0.995 259 S CA 0.938 59.123 58.200 -0.025 0.000 0.934 259 S CB 0.047 63.231 63.200 -0.027 0.000 0.771 259 S HN 0.627 nan 8.310 nan 0.000 0.522 260 S N 3.449 119.137 115.700 -0.020 0.000 3.224 260 S HA 0.097 4.568 4.470 0.002 0.000 0.171 260 S C 0.954 175.547 174.600 -0.011 0.000 0.846 260 S CA 0.127 58.318 58.200 -0.016 0.000 1.328 260 S CB -0.603 62.590 63.200 -0.010 0.000 0.614 260 S HN 0.461 nan 8.310 nan 0.000 0.578 261 N N 1.299 119.997 118.700 -0.003 0.000 2.251 261 N HA 0.248 4.990 4.740 0.002 0.000 0.217 261 N C 0.240 175.745 175.510 -0.007 0.000 1.124 261 N CA -0.095 52.955 53.050 -0.001 0.000 0.843 261 N CB -0.642 37.852 38.487 0.012 0.000 1.024 261 N HN 0.650 nan 8.380 nan 0.000 0.501 262 L N -0.660 120.555 121.223 -0.013 0.000 3.865 262 L HA -0.295 4.046 4.340 0.002 0.000 0.408 262 L C -0.068 176.789 176.870 -0.022 0.000 1.209 262 L CA 0.588 55.417 54.840 -0.019 0.000 0.940 262 L CB -1.623 40.425 42.059 -0.018 0.000 1.971 262 L HN 0.468 nan 8.230 nan 0.000 0.899 263 K N -0.006 120.382 120.400 -0.020 0.000 2.469 263 K HA 0.330 4.651 4.320 0.002 0.000 0.274 263 K C 0.356 176.932 176.600 -0.039 0.000 0.983 263 K CA -0.497 55.774 56.287 -0.027 0.000 0.974 263 K CB 0.405 32.893 32.500 -0.020 0.000 0.913 263 K HN 0.000 nan 8.250 nan 0.000 0.493 264 R N 1.163 121.630 120.500 -0.055 0.000 2.537 264 R HA 0.192 4.533 4.340 0.002 0.000 0.280 264 R C -0.638 175.619 176.300 -0.072 0.000 1.058 264 R CA -0.256 55.803 56.100 -0.069 0.000 1.057 264 R CB 0.834 31.078 30.300 -0.094 0.000 0.973 264 R HN 0.470 nan 8.270 nan 0.000 0.438 265 V N 1.825 121.702 119.914 -0.061 0.000 2.638 265 V HA 0.556 4.678 4.120 0.002 0.000 0.306 265 V C -0.406 175.667 176.094 -0.035 0.000 1.052 265 V CA -0.881 61.395 62.300 -0.041 0.000 0.885 265 V CB 2.110 33.919 31.823 -0.024 0.000 0.999 265 V HN 0.968 nan 8.190 nan 0.000 0.424 266 T N 2.731 117.276 114.554 -0.015 0.000 2.861 266 T HA 0.860 5.211 4.350 0.002 0.000 0.287 266 T C -0.981 173.769 174.700 0.083 0.000 1.003 266 T CA -0.691 61.414 62.100 0.009 0.000 0.977 266 T CB 1.656 70.510 68.868 -0.024 0.000 0.996 266 T HN 0.399 nan 8.240 nan 0.000 0.448 267 L N 2.064 123.346 121.223 0.098 0.000 2.385 267 L HA 0.571 4.913 4.340 0.002 0.000 0.273 267 L C -0.331 176.622 176.870 0.139 0.000 0.990 267 L CA -0.886 54.057 54.840 0.171 0.000 0.821 267 L CB 2.195 44.360 42.059 0.177 0.000 1.279 267 L HN 0.624 nan 8.230 nan 0.000 0.412 268 E N 5.023 125.306 120.200 0.138 0.000 2.256 268 E HA 0.450 4.801 4.350 0.002 0.000 0.243 268 E C -0.615 176.037 176.600 0.087 0.000 0.925 268 E CA -0.195 56.278 56.400 0.121 0.000 0.748 268 E CB 1.646 31.443 29.700 0.161 0.000 1.206 268 E HN 0.485 nan 8.360 nan 0.000 0.428 269 L N -0.118 121.176 121.223 0.118 0.000 2.874 269 L HA 0.613 4.954 4.340 0.002 0.000 0.229 269 L C 1.366 178.283 176.870 0.077 0.000 1.200 269 L CA -0.985 53.927 54.840 0.120 0.000 0.976 269 L CB 0.128 42.300 42.059 0.188 0.000 1.887 269 L HN 0.335 nan 8.230 nan 0.000 0.543 270 G N -1.748 107.081 108.800 0.048 0.000 2.508 270 G HA2 0.586 4.548 3.960 0.002 0.000 0.278 270 G HA3 0.586 4.548 3.960 0.002 0.000 0.278 270 G C -0.523 174.171 174.900 -0.344 0.000 1.389 270 G CA 0.116 45.152 45.100 -0.107 0.000 1.050 270 G HN 0.859 nan 8.290 nan 0.000 0.522 271 G N -2.053 106.322 108.800 -0.709 0.000 2.550 271 G HA2 0.480 4.441 3.960 0.002 0.000 0.293 271 G HA3 0.480 4.441 3.960 0.002 0.000 0.293 271 G C -1.466 173.009 174.900 -0.708 0.000 1.402 271 G CA -0.492 44.060 45.100 -0.914 0.000 0.784 271 G HN 0.612 nan 8.290 nan 0.000 0.482 272 K N 0.577 120.814 120.400 -0.272 0.000 3.350 272 K HA 0.442 4.763 4.320 0.002 0.000 0.167 272 K C -0.099 176.561 176.600 0.099 0.000 1.058 272 K CA -0.342 55.938 56.287 -0.011 0.000 0.783 272 K CB 0.174 32.774 32.500 0.167 0.000 0.872 272 K HN 0.456 nan 8.250 nan 0.000 0.561 273 S N 3.642 119.411 115.700 0.114 0.000 2.544 273 S HA 0.136 4.607 4.470 0.002 0.000 0.290 273 S C -2.300 172.447 174.600 0.246 0.000 1.276 273 S CA -0.541 57.777 58.200 0.198 0.000 1.075 273 S CB 0.238 63.617 63.200 0.297 0.000 0.849 273 S HN 0.377 nan 8.310 nan 0.000 0.494 274 P HA 0.206 nan 4.420 nan 0.000 0.292 274 P C -1.091 176.428 177.300 0.365 0.000 1.287 274 P CA -0.647 62.667 63.100 0.357 0.000 0.800 274 P CB 0.541 32.441 31.700 0.333 0.000 0.945 275 N N 3.629 122.551 118.700 0.370 0.000 2.511 275 N HA 0.338 5.079 4.740 0.002 0.000 0.249 275 N C -0.645 175.057 175.510 0.320 0.000 0.971 275 N CA -0.659 52.610 53.050 0.366 0.000 0.938 275 N CB 0.402 39.010 38.487 0.201 0.000 1.131 275 N HN 0.309 nan 8.380 nan 0.000 0.505 276 I N 4.508 125.265 120.570 0.312 0.000 2.325 276 I HA 0.269 4.441 4.170 0.002 0.000 0.291 276 I C -0.194 176.108 176.117 0.308 0.000 1.019 276 I CA -0.668 60.787 61.300 0.258 0.000 1.302 276 I CB 1.102 39.144 38.000 0.070 0.000 1.401 276 I HN 0.389 nan 8.210 nan 0.000 0.485 277 I N 7.099 127.837 120.570 0.279 0.000 2.359 277 I HA 0.315 4.486 4.170 0.002 0.000 0.284 277 I C 0.059 176.343 176.117 0.278 0.000 1.018 277 I CA -0.571 60.844 61.300 0.192 0.000 1.173 277 I CB 0.866 38.756 38.000 -0.183 0.000 1.326 277 I HN 0.469 nan 8.210 nan 0.000 0.462 278 M N 3.753 123.536 119.600 0.304 0.000 2.241 278 M HA 0.151 4.632 4.480 0.002 0.000 0.335 278 M C 1.663 178.057 176.300 0.157 0.000 1.122 278 M CA -0.043 55.418 55.300 0.268 0.000 1.164 278 M CB 0.778 33.524 32.600 0.243 0.000 1.459 278 M HN 0.649 nan 8.290 nan 0.000 0.461 279 S N 0.483 116.237 115.700 0.090 0.000 2.465 279 S HA -0.160 4.311 4.470 0.002 0.000 0.241 279 S C 0.749 175.403 174.600 0.090 0.000 1.000 279 S CA 1.366 59.602 58.200 0.061 0.000 0.964 279 S CB -0.577 62.634 63.200 0.019 0.000 0.763 279 S HN 0.752 nan 8.310 nan 0.000 0.512 280 D N 1.439 121.904 120.400 0.108 0.000 2.358 280 D HA 0.420 5.062 4.640 0.002 0.000 0.224 280 D C 0.458 176.843 176.300 0.142 0.000 1.123 280 D CA -0.023 54.041 54.000 0.107 0.000 0.833 280 D CB -0.247 40.605 40.800 0.086 0.000 0.946 280 D HN 0.489 nan 8.370 nan 0.000 0.505 281 A N 0.423 123.354 122.820 0.185 0.000 2.332 281 A HA 0.291 4.613 4.320 0.002 0.000 0.258 281 A C -0.078 177.654 177.584 0.246 0.000 1.087 281 A CA -0.508 51.683 52.037 0.258 0.000 0.802 281 A CB 0.314 19.520 19.000 0.342 0.000 1.042 281 A HN 0.119 nan 8.150 nan 0.000 0.489 282 D N 1.804 122.381 120.400 0.295 0.000 2.348 282 D HA 0.162 4.804 4.640 0.002 0.000 0.259 282 D C 1.056 177.536 176.300 0.299 0.000 1.296 282 D CA -0.179 53.978 54.000 0.261 0.000 0.931 282 D CB 0.277 41.237 40.800 0.266 0.000 1.067 282 D HN 0.422 nan 8.370 nan 0.000 0.503 283 M N 3.625 123.358 119.600 0.222 0.000 2.151 283 M HA -0.242 4.240 4.480 0.002 0.000 0.256 283 M C 1.084 177.486 176.300 0.170 0.000 1.072 283 M CA 1.913 57.335 55.300 0.203 0.000 1.090 283 M CB -0.309 32.376 32.600 0.142 0.000 1.294 283 M HN 0.444 nan 8.290 nan 0.000 0.415 284 D N -1.250 119.242 120.400 0.154 0.000 2.123 284 D HA -0.266 4.375 4.640 0.002 0.000 0.196 284 D C 1.928 178.351 176.300 0.205 0.000 0.992 284 D CA 1.716 55.793 54.000 0.129 0.000 0.833 284 D CB -0.726 40.150 40.800 0.127 0.000 0.954 284 D HN 0.691 nan 8.370 nan 0.000 0.455 285 W N 1.743 123.095 121.300 0.086 0.000 2.379 285 W HA -0.118 4.544 4.660 0.003 0.000 0.307 285 W C 2.357 178.960 176.519 0.141 0.000 1.200 285 W CA 1.315 58.740 57.345 0.132 0.000 1.297 285 W CB 0.022 29.599 29.460 0.195 0.000 1.140 285 W HN -0.062 nan 8.180 nan 0.000 0.507 286 A N 0.433 123.356 122.820 0.172 0.000 1.908 286 A HA -0.206 4.116 4.320 0.002 0.000 0.218 286 A C 2.011 179.538 177.584 -0.095 0.000 1.181 286 A CA 2.297 54.257 52.037 -0.130 0.000 0.627 286 A CB -1.189 17.911 19.000 0.167 0.000 0.818 286 A HN 0.161 nan 8.150 nan 0.000 0.445 287 V N -0.130 119.740 119.914 -0.073 0.000 2.295 287 V HA -0.234 3.887 4.120 0.002 0.000 0.246 287 V C 2.631 178.584 176.094 -0.236 0.000 1.049 287 V CA 2.457 64.530 62.300 -0.378 0.000 1.024 287 V CB -0.696 30.869 31.823 -0.429 0.000 0.648 287 V HN 0.697 nan 8.190 nan 0.000 0.447 288 E N -0.194 119.894 120.200 -0.188 0.000 2.072 288 E HA -0.191 4.160 4.350 0.002 0.000 0.191 288 E C 2.288 178.785 176.600 -0.171 0.000 0.985 288 E CA 1.244 57.545 56.400 -0.163 0.000 0.801 288 E CB -0.238 29.373 29.700 -0.148 0.000 0.750 288 E HN 0.470 nan 8.360 nan 0.000 0.452 289 Q N -0.229 119.339 119.800 -0.387 0.000 2.079 289 Q HA -0.027 4.314 4.340 0.002 0.000 0.200 289 Q C 2.141 178.026 176.000 -0.191 0.000 0.974 289 Q CA 1.428 57.013 55.803 -0.364 0.000 0.840 289 Q CB -0.528 27.877 28.738 -0.554 0.000 0.898 289 Q HN 0.377 nan 8.270 nan 0.000 0.430 290 A N 0.153 122.835 122.820 -0.230 0.000 1.902 290 A HA -0.248 4.073 4.320 0.002 0.000 0.217 290 A C 1.946 179.507 177.584 -0.038 0.000 1.181 290 A CA 1.979 53.938 52.037 -0.130 0.000 0.623 290 A CB -0.887 18.193 19.000 0.134 0.000 0.818 290 A HN 0.520 nan 8.150 nan 0.000 0.443 291 H N -1.746 117.311 119.070 -0.021 0.000 2.319 291 H HA -0.181 4.376 4.556 0.002 0.000 0.299 291 H C 1.733 177.194 175.328 0.221 0.000 1.092 291 H CA 2.298 58.436 56.048 0.150 0.000 1.302 291 H CB -0.374 29.418 29.762 0.049 0.000 1.373 291 H HN 0.488 nan 8.280 nan 0.000 0.497 292 F N 0.639 120.636 119.950 0.080 0.000 2.186 292 F HA -0.093 4.435 4.527 0.002 0.000 0.299 292 F C 2.491 178.234 175.800 -0.095 0.000 1.090 292 F CA 1.235 59.255 58.000 0.032 0.000 1.307 292 F CB -0.578 38.395 39.000 -0.046 0.000 1.019 292 F HN 0.290 nan 8.300 nan 0.000 0.489 293 A N 0.185 122.811 122.820 -0.323 0.000 1.978 293 A HA -0.173 4.148 4.320 0.002 0.000 0.220 293 A C 2.095 179.325 177.584 -0.591 0.000 1.170 293 A CA 2.025 53.600 52.037 -0.769 0.000 0.636 293 A CB -0.906 17.306 19.000 -1.312 0.000 0.810 293 A HN 0.594 nan 8.150 nan 0.000 0.448 294 L N -3.018 117.926 121.223 -0.465 0.000 2.347 294 L HA 0.287 4.629 4.340 0.002 0.000 0.196 294 L C 1.930 178.453 176.870 -0.577 0.000 1.072 294 L CA 0.759 55.281 54.840 -0.530 0.000 0.817 294 L CB -0.015 41.639 42.059 -0.675 0.000 1.029 294 L HN 0.283 nan 8.230 nan 0.000 0.478 295 F N -0.618 119.130 119.950 -0.336 0.000 2.604 295 F HA -0.020 4.508 4.527 0.002 0.000 0.298 295 F C 0.958 176.632 175.800 -0.210 0.000 1.131 295 F CA 0.031 57.854 58.000 -0.294 0.000 1.457 295 F CB -0.489 38.254 39.000 -0.430 0.000 1.095 295 F HN -0.053 nan 8.300 nan 0.000 0.574 296 F N 2.278 122.046 119.950 -0.303 0.000 2.623 296 F HA -0.047 4.481 4.527 0.003 0.000 0.383 296 F C 1.142 176.821 175.800 -0.202 0.000 1.077 296 F CA -0.131 57.667 58.000 -0.338 0.000 1.268 296 F CB 0.061 38.595 39.000 -0.778 0.000 1.053 296 F HN 0.105 nan 8.300 nan 0.000 0.571 297 N N 3.684 121.836 118.700 -0.913 0.000 2.738 297 N HA -0.293 4.448 4.740 0.002 0.000 0.249 297 N C -0.071 175.150 175.510 -0.481 0.000 1.047 297 N CA 1.361 53.905 53.050 -0.843 0.000 0.707 297 N CB -1.025 36.732 38.487 -1.218 0.000 0.937 297 N HN 0.793 nan 8.380 nan 0.000 0.545 298 Q N -2.037 117.601 119.800 -0.270 0.000 2.480 298 Q HA -0.175 4.166 4.340 0.002 0.000 0.265 298 Q C 1.191 177.077 176.000 -0.190 0.000 1.072 298 Q CA 2.220 57.933 55.803 -0.151 0.000 1.018 298 Q CB -1.859 26.795 28.738 -0.140 0.000 1.433 298 Q HN 1.191 nan 8.270 nan 0.000 0.513 299 G N -1.009 107.630 108.800 -0.269 0.000 2.168 299 G HA2 -0.389 3.572 3.960 0.002 0.000 0.263 299 G HA3 -0.389 3.572 3.960 0.002 0.000 0.263 299 G C 0.127 174.712 174.900 -0.526 0.000 0.977 299 G CA 0.467 45.363 45.100 -0.340 0.000 0.659 299 G HN 0.481 nan 8.290 nan 0.000 0.533 300 Q N -0.200 119.215 119.800 -0.642 0.000 3.122 300 Q HA 0.466 4.807 4.340 0.002 0.000 0.360 300 Q C 0.079 175.406 176.000 -1.122 0.000 1.300 300 Q CA -0.007 55.100 55.803 -1.159 0.000 0.982 300 Q CB 0.693 29.139 28.738 -0.488 0.000 1.534 300 Q HN 0.412 nan 8.270 nan 0.000 0.474 301 C N -0.095 118.701 119.300 -0.841 0.000 2.482 301 C HA 0.311 4.772 4.460 0.002 0.000 0.317 301 C C 2.092 177.143 174.990 0.101 0.000 1.197 301 C CA -0.720 58.225 59.018 -0.122 0.000 1.432 301 C CB 0.203 28.051 27.740 0.179 0.000 2.062 301 C HN 0.954 nan 8.230 nan 0.000 0.471 302 C N 1.961 121.479 119.300 0.362 0.000 2.403 302 C HA -0.105 4.356 4.460 0.002 0.000 0.277 302 C C 2.075 177.278 174.990 0.355 0.000 1.248 302 C CA 1.622 60.889 59.018 0.416 0.000 1.762 302 C CB -2.487 25.464 27.740 0.351 0.000 2.014 302 C HN 1.008 nan 8.230 nan 0.000 0.486 303 C N 1.360 120.939 119.300 0.466 0.000 2.525 303 C HA 0.726 5.187 4.460 0.002 0.000 0.313 303 C C 1.341 176.629 174.990 0.497 0.000 1.311 303 C CA -0.898 58.440 59.018 0.534 0.000 1.725 303 C CB -2.554 25.693 27.740 0.844 0.000 1.926 303 C HN 0.754 nan 8.230 nan 0.000 0.595 304 A N 1.183 124.173 122.820 0.283 0.000 2.567 304 A HA 0.448 4.769 4.320 0.002 0.000 0.240 304 A C 1.144 178.786 177.584 0.096 0.000 1.053 304 A CA 0.826 52.929 52.037 0.110 0.000 0.755 304 A CB -0.131 18.835 19.000 -0.056 0.000 0.978 304 A HN 1.102 nan 8.150 nan 0.000 0.507 305 G N 2.073 110.821 108.800 -0.086 0.000 2.916 305 G HA2 0.323 4.284 3.960 0.002 0.000 0.280 305 G HA3 0.323 4.284 3.960 0.002 0.000 0.280 305 G C 0.890 175.726 174.900 -0.108 0.000 0.758 305 G CA 0.343 45.396 45.100 -0.078 0.000 1.993 305 G HN 1.108 nan 8.290 nan 0.000 0.564 306 S N 0.954 116.629 115.700 -0.042 0.000 2.603 306 S HA 0.139 4.610 4.470 0.002 0.000 0.220 306 S C 1.013 175.574 174.600 -0.065 0.000 0.967 306 S CA -0.165 57.985 58.200 -0.083 0.000 0.920 306 S CB 0.404 63.558 63.200 -0.077 0.000 0.773 306 S HN 0.452 nan 8.310 nan 0.000 0.529 307 R N 1.758 122.242 120.500 -0.026 0.000 2.547 307 R HA 0.253 4.595 4.340 0.002 0.000 0.280 307 R C -1.197 175.029 176.300 -0.123 0.000 1.630 307 R CA -0.101 55.929 56.100 -0.117 0.000 1.470 307 R CB 1.073 31.361 30.300 -0.019 0.000 1.178 307 R HN 0.116 nan 8.270 nan 0.000 0.591 308 T N 3.634 118.105 114.554 -0.139 0.000 2.855 308 T HA 0.198 4.549 4.350 0.002 0.000 0.290 308 T C -0.062 174.583 174.700 -0.091 0.000 0.941 308 T CA 0.132 62.203 62.100 -0.049 0.000 1.030 308 T CB -0.300 68.568 68.868 -0.000 0.000 0.935 308 T HN 0.136 nan 8.240 nan 0.000 0.564 309 F N 2.508 122.508 119.950 0.082 0.000 2.438 309 F HA 0.440 4.968 4.527 0.002 0.000 0.356 309 F C 0.435 176.409 175.800 0.289 0.000 1.099 309 F CA -0.697 57.431 58.000 0.212 0.000 1.185 309 F CB 0.766 39.827 39.000 0.101 0.000 1.115 309 F HN 0.162 nan 8.300 nan 0.000 0.526 310 V N 3.665 123.827 119.914 0.414 0.000 2.588 310 V HA 0.249 4.370 4.120 0.002 0.000 0.304 310 V C -0.194 175.749 176.094 -0.250 0.000 1.042 310 V CA -1.135 61.205 62.300 0.066 0.000 0.877 310 V CB 1.705 33.413 31.823 -0.191 0.000 0.996 310 V HN 0.562 nan 8.190 nan 0.000 0.425 311 Q N 2.886 122.318 119.800 -0.612 0.000 2.300 311 Q HA 0.016 4.357 4.340 0.002 0.000 0.280 311 Q C 1.437 177.215 176.000 -0.370 0.000 1.033 311 Q CA 0.343 55.578 55.803 -0.947 0.000 0.903 311 Q CB 1.100 29.512 28.738 -0.543 0.000 1.195 311 Q HN 1.019 nan 8.270 nan 0.000 0.386 312 E N 2.828 122.821 120.200 -0.344 0.000 2.187 312 E HA -0.275 4.076 4.350 0.002 0.000 0.199 312 E C 0.266 176.848 176.600 -0.031 0.000 1.004 312 E CA 1.694 58.008 56.400 -0.144 0.000 0.813 312 E CB 0.076 29.686 29.700 -0.150 0.000 0.736 312 E HN 0.550 nan 8.360 nan 0.000 0.468 313 D N 1.084 121.451 120.400 -0.054 0.000 2.219 313 D HA -0.076 4.566 4.640 0.002 0.000 0.205 313 D C 1.962 178.284 176.300 0.037 0.000 0.970 313 D CA 1.378 55.376 54.000 -0.003 0.000 0.851 313 D CB 0.055 40.847 40.800 -0.013 0.000 0.943 313 D HN 0.607 nan 8.370 nan 0.000 0.488 314 I N -3.475 117.122 120.570 0.046 0.000 4.050 314 I HA 0.181 4.352 4.170 0.002 0.000 0.327 314 I C 1.718 177.915 176.117 0.133 0.000 1.473 314 I CA -0.631 60.721 61.300 0.086 0.000 1.124 314 I CB -0.076 37.976 38.000 0.086 0.000 1.129 314 I HN -0.250 nan 8.210 nan 0.000 0.428 315 Y N 2.692 122.994 120.300 0.004 0.000 2.049 315 Y HA -0.296 4.255 4.550 0.002 0.000 0.277 315 Y C 2.104 178.066 175.900 0.103 0.000 1.143 315 Y CA 2.376 60.496 58.100 0.032 0.000 1.115 315 Y CB -0.056 38.396 38.460 -0.013 0.000 0.975 315 Y HN 0.202 nan 8.280 nan 0.000 0.487 316 D N 0.248 120.724 120.400 0.126 0.000 2.127 316 D HA -0.266 4.375 4.640 0.002 0.000 0.190 316 D C 2.082 178.366 176.300 -0.027 0.000 1.000 316 D CA 1.944 55.960 54.000 0.028 0.000 0.839 316 D CB -0.669 40.192 40.800 0.102 0.000 0.955 316 D HN 0.591 nan 8.370 nan 0.000 0.446 317 E N -0.644 119.573 120.200 0.028 0.000 2.085 317 E HA -0.197 4.154 4.350 0.002 0.000 0.194 317 E C 2.127 178.730 176.600 0.006 0.000 0.994 317 E CA 0.648 57.060 56.400 0.020 0.000 0.801 317 E CB -0.241 29.488 29.700 0.048 0.000 0.743 317 E HN 0.255 nan 8.360 nan 0.000 0.453 318 F N 0.562 120.450 119.950 -0.102 0.000 2.134 318 F HA -0.213 4.315 4.527 0.002 0.000 0.299 318 F C 2.083 177.785 175.800 -0.162 0.000 1.097 318 F CA 1.264 59.196 58.000 -0.113 0.000 1.264 318 F CB -0.160 38.779 39.000 -0.102 0.000 1.001 318 F HN -0.121 nan 8.300 nan 0.000 0.479 319 V N 0.422 120.299 119.914 -0.061 0.000 2.261 319 V HA -0.327 3.794 4.120 0.002 0.000 0.246 319 V C 2.360 178.366 176.094 -0.146 0.000 1.047 319 V CA 2.328 64.532 62.300 -0.160 0.000 1.015 319 V CB -0.820 30.793 31.823 -0.351 0.000 0.642 319 V HN 0.417 nan 8.190 nan 0.000 0.446 320 E N 0.155 120.281 120.200 -0.123 0.000 2.058 320 E HA -0.275 4.076 4.350 0.002 0.000 0.194 320 E C 2.461 178.986 176.600 -0.126 0.000 0.997 320 E CA 1.681 58.023 56.400 -0.096 0.000 0.801 320 E CB -0.066 29.595 29.700 -0.065 0.000 0.746 320 E HN 0.524 nan 8.360 nan 0.000 0.450 321 R N -0.113 120.285 120.500 -0.170 0.000 2.092 321 R HA -0.046 4.295 4.340 0.002 0.000 0.231 321 R C 2.634 178.782 176.300 -0.253 0.000 1.119 321 R CA 1.354 57.331 56.100 -0.206 0.000 0.970 321 R CB -0.120 30.036 30.300 -0.240 0.000 0.864 321 R HN 0.057 nan 8.270 nan 0.000 0.440 322 S N 0.281 115.788 115.700 -0.322 0.000 2.368 322 S HA -0.092 4.379 4.470 0.002 0.000 0.224 322 S C 2.094 176.627 174.600 -0.111 0.000 1.029 322 S CA 1.171 59.218 58.200 -0.255 0.000 0.988 322 S CB -0.111 62.932 63.200 -0.261 0.000 0.838 322 S HN 0.063 nan 8.310 nan 0.000 0.462 323 V N 2.080 121.933 119.914 -0.101 0.000 2.343 323 V HA -0.198 3.924 4.120 0.002 0.000 0.247 323 V C 2.633 178.672 176.094 -0.091 0.000 1.051 323 V CA 1.668 63.925 62.300 -0.071 0.000 1.036 323 V CB -1.204 30.581 31.823 -0.063 0.000 0.654 323 V HN 0.534 nan 8.190 nan 0.000 0.451 324 A N 0.356 123.111 122.820 -0.109 0.000 1.902 324 A HA -0.262 4.059 4.320 0.002 0.000 0.217 324 A C 2.311 179.808 177.584 -0.144 0.000 1.181 324 A CA 2.186 54.155 52.037 -0.113 0.000 0.623 324 A CB -0.525 18.409 19.000 -0.110 0.000 0.818 324 A HN 0.457 nan 8.150 nan 0.000 0.443 325 R N 0.125 120.515 120.500 -0.183 0.000 2.092 325 R HA 0.030 4.372 4.340 0.002 0.000 0.231 325 R C 2.074 178.204 176.300 -0.284 0.000 1.119 325 R CA 1.822 57.750 56.100 -0.286 0.000 0.970 325 R CB -0.806 29.265 30.300 -0.383 0.000 0.864 325 R HN 0.392 nan 8.270 nan 0.000 0.440 326 A N 0.478 123.205 122.820 -0.155 0.000 1.897 326 A HA -0.088 4.233 4.320 0.002 0.000 0.215 326 A C 1.977 179.457 177.584 -0.172 0.000 1.181 326 A CA 1.421 53.343 52.037 -0.191 0.000 0.620 326 A CB -0.349 18.549 19.000 -0.171 0.000 0.821 326 A HN 0.340 nan 8.150 nan 0.000 0.443 327 K N 0.422 120.746 120.400 -0.127 0.000 2.097 327 K HA -0.110 4.211 4.320 0.002 0.000 0.206 327 K C 2.111 178.652 176.600 -0.099 0.000 1.049 327 K CA 1.595 57.822 56.287 -0.100 0.000 0.933 327 K CB -0.154 32.298 32.500 -0.081 0.000 0.717 327 K HN 0.656 nan 8.250 nan 0.000 0.442 328 S N 0.593 116.222 115.700 -0.118 0.000 2.562 328 S HA -0.028 4.444 4.470 0.002 0.000 0.221 328 S C 0.833 175.369 174.600 -0.106 0.000 0.975 328 S CA -0.172 57.963 58.200 -0.107 0.000 0.918 328 S CB -0.114 63.018 63.200 -0.114 0.000 0.772 328 S HN 0.156 nan 8.310 nan 0.000 0.531 329 R N 2.184 122.610 120.500 -0.124 0.000 2.446 329 R HA 0.181 4.523 4.340 0.002 0.000 0.325 329 R C -0.945 175.325 176.300 -0.050 0.000 0.997 329 R CA -0.134 55.912 56.100 -0.090 0.000 1.010 329 R CB 0.080 30.314 30.300 -0.110 0.000 0.946 329 R HN 0.156 nan 8.270 nan 0.000 0.422 330 V N 6.415 126.314 119.914 -0.025 0.000 2.421 330 V HA 0.053 4.174 4.120 0.002 0.000 0.271 330 V C 0.245 176.350 176.094 0.017 0.000 1.031 330 V CA -0.141 62.153 62.300 -0.010 0.000 1.032 330 V CB 0.978 32.798 31.823 -0.005 0.000 1.009 330 V HN 0.444 nan 8.190 nan 0.000 0.477 331 V N 5.146 125.070 119.914 0.017 0.000 2.427 331 V HA 0.970 5.091 4.120 0.002 0.000 0.286 331 V C 0.683 176.781 176.094 0.006 0.000 1.034 331 V CA 0.520 62.861 62.300 0.068 0.000 0.893 331 V CB 1.020 32.902 31.823 0.099 0.000 0.982 331 V HN 1.107 nan 8.190 nan 0.000 0.452 332 G N 3.412 112.248 108.800 0.059 0.000 2.428 332 G HA2 0.200 4.162 3.960 0.002 0.000 0.305 332 G HA3 0.200 4.162 3.960 0.002 0.000 0.305 332 G C -1.042 173.904 174.900 0.077 0.000 1.260 332 G CA -0.887 44.160 45.100 -0.089 0.000 0.853 332 G HN 0.585 nan 8.290 nan 0.000 0.480 333 N N 1.895 120.599 118.700 0.006 0.000 2.414 333 N HA 0.142 4.884 4.740 0.002 0.000 0.268 333 N C -0.488 175.089 175.510 0.111 0.000 1.286 333 N CA -1.210 51.907 53.050 0.112 0.000 0.896 333 N CB 1.349 39.883 38.487 0.079 0.000 1.093 333 N HN 0.144 nan 8.380 nan 0.000 0.480 334 P HA -0.178 nan 4.420 nan 0.000 0.220 334 P C 0.823 178.052 177.300 -0.118 0.000 1.144 334 P CA 1.387 64.442 63.100 -0.077 0.000 0.800 334 P CB -0.072 31.490 31.700 -0.231 0.000 0.772 335 F N -0.240 119.751 119.950 0.069 0.000 2.780 335 F HA 0.060 4.589 4.527 0.002 0.000 0.299 335 F C 0.711 176.521 175.800 0.018 0.000 1.146 335 F CA -0.084 57.931 58.000 0.025 0.000 1.428 335 F CB -0.266 38.702 39.000 -0.052 0.000 1.115 335 F HN -0.198 nan 8.300 nan 0.000 0.583 336 D N -0.229 120.273 120.400 0.171 0.000 2.295 336 D HA 0.047 4.688 4.640 0.002 0.000 0.248 336 D C 1.308 177.669 176.300 0.102 0.000 1.154 336 D CA 0.067 54.131 54.000 0.106 0.000 0.857 336 D CB 1.370 42.209 40.800 0.064 0.000 1.117 336 D HN 0.021 nan 8.370 nan 0.000 0.468 337 S N 2.477 118.236 115.700 0.098 0.000 2.420 337 S HA -0.266 4.206 4.470 0.002 0.000 0.237 337 S C 1.664 176.307 174.600 0.070 0.000 1.023 337 S CA 0.944 59.202 58.200 0.097 0.000 0.991 337 S CB 0.009 63.258 63.200 0.082 0.000 0.792 337 S HN 0.241 nan 8.310 nan 0.000 0.488 338 K N 1.537 121.968 120.400 0.051 0.000 2.217 338 K HA 0.135 4.456 4.320 0.002 0.000 0.202 338 K C 0.348 176.971 176.600 0.039 0.000 1.051 338 K CA 0.565 56.873 56.287 0.035 0.000 0.952 338 K CB -0.663 31.848 32.500 0.018 0.000 0.736 338 K HN 0.372 nan 8.250 nan 0.000 0.453 339 T N 1.629 116.213 114.554 0.050 0.000 2.829 339 T HA -0.004 4.347 4.350 0.002 0.000 0.293 339 T C 0.687 175.427 174.700 0.066 0.000 0.970 339 T CA 0.291 62.425 62.100 0.056 0.000 1.168 339 T CB 0.741 69.650 68.868 0.068 0.000 0.911 339 T HN 0.223 nan 8.240 nan 0.000 0.535 340 E N 1.889 122.128 120.200 0.066 0.000 2.251 340 E HA 0.037 4.388 4.350 0.002 0.000 0.194 340 E C 0.860 177.513 176.600 0.088 0.000 0.964 340 E CA 0.224 56.675 56.400 0.085 0.000 0.868 340 E CB 0.520 30.268 29.700 0.081 0.000 0.828 340 E HN 0.582 nan 8.360 nan 0.000 0.481 341 Q N 0.364 120.212 119.800 0.080 0.000 2.292 341 Q HA 0.418 4.759 4.340 0.002 0.000 0.270 341 Q C -0.493 175.574 176.000 0.112 0.000 1.024 341 Q CA -0.608 55.240 55.803 0.075 0.000 0.768 341 Q CB 1.781 30.569 28.738 0.084 0.000 1.250 341 Q HN 0.117 nan 8.270 nan 0.000 0.447 342 G N 3.244 112.070 108.800 0.043 0.000 2.531 342 G HA2 0.568 4.530 3.960 0.002 0.000 0.253 342 G HA3 0.568 4.530 3.960 0.002 0.000 0.253 342 G C -2.508 172.282 174.900 -0.183 0.000 1.439 342 G CA -0.910 44.210 45.100 0.033 0.000 1.056 342 G HN 0.589 nan 8.290 nan 0.000 0.555 343 P HA 0.246 nan 4.420 nan 0.000 0.280 343 P C -0.920 176.171 177.300 -0.347 0.000 1.272 343 P CA -0.502 62.078 63.100 -0.868 0.000 0.819 343 P CB 1.203 32.076 31.700 -1.378 0.000 1.122 344 Q N 0.072 119.762 119.800 -0.183 0.000 2.417 344 Q HA 0.050 4.392 4.340 0.002 0.000 0.241 344 Q C 1.367 177.254 176.000 -0.189 0.000 1.008 344 Q CA -0.258 55.482 55.803 -0.104 0.000 0.901 344 Q CB 0.426 29.185 28.738 0.035 0.000 1.259 344 Q HN 0.217 nan 8.270 nan 0.000 0.489 345 V N 0.919 120.640 119.914 -0.321 0.000 2.380 345 V HA -0.227 3.894 4.120 0.002 0.000 0.251 345 V C 0.402 176.244 176.094 -0.420 0.000 1.063 345 V CA 2.746 64.782 62.300 -0.440 0.000 1.055 345 V CB -0.083 31.216 31.823 -0.874 0.000 0.657 345 V HN 0.999 nan 8.190 nan 0.000 0.455 346 D N -3.468 116.596 120.400 -0.559 0.000 2.692 346 D HA 0.105 4.746 4.640 0.002 0.000 0.303 346 D C 0.694 176.325 176.300 -1.115 0.000 1.278 346 D CA -0.004 53.545 54.000 -0.751 0.000 0.852 346 D CB 0.719 41.223 40.800 -0.493 0.000 1.375 346 D HN 0.014 nan 8.370 nan 0.000 0.453 347 E N -0.458 119.022 120.200 -1.200 0.000 2.051 347 E HA -0.178 4.174 4.350 0.002 0.000 0.192 347 E C 1.240 177.690 176.600 -0.249 0.000 0.991 347 E CA 2.115 58.065 56.400 -0.750 0.000 0.799 347 E CB -0.147 29.358 29.700 -0.324 0.000 0.748 347 E HN 0.539 nan 8.360 nan 0.000 0.449 348 T N 1.266 115.689 114.554 -0.219 0.000 2.635 348 T HA -0.200 4.152 4.350 0.002 0.000 0.267 348 T C 1.840 176.495 174.700 -0.075 0.000 1.040 348 T CA 1.384 63.417 62.100 -0.111 0.000 1.156 348 T CB -0.232 68.576 68.868 -0.100 0.000 0.863 348 T HN 0.161 nan 8.240 nan 0.000 0.430 349 Q N -0.045 119.682 119.800 -0.123 0.000 2.084 349 Q HA 0.002 4.343 4.340 0.002 0.000 0.202 349 Q C 2.075 178.095 176.000 0.032 0.000 0.978 349 Q CA 1.060 56.844 55.803 -0.032 0.000 0.844 349 Q CB -0.710 27.958 28.738 -0.117 0.000 0.898 349 Q HN 0.548 nan 8.270 nan 0.000 0.426 350 F N 1.965 121.807 119.950 -0.180 0.000 2.043 350 F HA -0.257 4.271 4.527 0.002 0.000 0.297 350 F C 2.084 177.870 175.800 -0.023 0.000 1.121 350 F CA 1.784 59.731 58.000 -0.090 0.000 1.199 350 F CB -0.124 38.800 39.000 -0.127 0.000 0.968 350 F HN -0.023 nan 8.300 nan 0.000 0.478 351 K N 0.011 120.390 120.400 -0.034 0.000 2.057 351 K HA -0.226 4.096 4.320 0.002 0.000 0.207 351 K C 2.251 178.781 176.600 -0.116 0.000 1.049 351 K CA 1.647 57.867 56.287 -0.113 0.000 0.931 351 K CB -0.299 32.189 32.500 -0.020 0.000 0.714 351 K HN 0.245 nan 8.250 nan 0.000 0.440 352 K N 1.197 121.561 120.400 -0.060 0.000 2.057 352 K HA -0.120 4.202 4.320 0.002 0.000 0.207 352 K C 2.006 178.609 176.600 0.005 0.000 1.049 352 K CA 1.169 57.424 56.287 -0.054 0.000 0.931 352 K CB -0.018 32.503 32.500 0.035 0.000 0.714 352 K HN 0.069 nan 8.250 nan 0.000 0.440 353 I N 1.074 121.687 120.570 0.071 0.000 2.202 353 I HA -0.296 3.875 4.170 0.002 0.000 0.242 353 I C 2.209 178.362 176.117 0.060 0.000 1.091 353 I CA 1.031 62.419 61.300 0.147 0.000 1.368 353 I CB -0.240 37.812 38.000 0.087 0.000 1.058 353 I HN 0.163 nan 8.210 nan 0.000 0.410 354 L N 0.585 121.747 121.223 -0.102 0.000 2.079 354 L HA -0.178 4.164 4.340 0.002 0.000 0.210 354 L C 2.674 179.510 176.870 -0.057 0.000 1.081 354 L CA 1.599 56.365 54.840 -0.123 0.000 0.752 354 L CB -1.141 40.756 42.059 -0.270 0.000 0.896 354 L HN 0.350 nan 8.230 nan 0.000 0.433 355 G N -1.164 107.576 108.800 -0.100 0.000 2.418 355 G HA2 -0.282 3.679 3.960 0.002 0.000 0.217 355 G HA3 -0.282 3.679 3.960 0.002 0.000 0.217 355 G C 1.380 176.212 174.900 -0.113 0.000 1.158 355 G CA 0.587 45.602 45.100 -0.142 0.000 0.771 355 G HN 0.315 nan 8.290 nan 0.000 0.545 356 Y N 0.488 120.791 120.300 0.006 0.000 2.242 356 Y HA -0.006 4.545 4.550 0.002 0.000 0.291 356 Y C 2.774 178.698 175.900 0.040 0.000 1.137 356 Y CA 0.585 58.694 58.100 0.015 0.000 1.181 356 Y CB -0.051 38.427 38.460 0.030 0.000 0.989 356 Y HN 0.123 nan 8.280 nan 0.000 0.527 357 I N 0.049 120.767 120.570 0.248 0.000 2.226 357 I HA -0.354 3.817 4.170 0.002 0.000 0.245 357 I C 2.478 178.743 176.117 0.247 0.000 1.100 357 I CA 1.488 62.980 61.300 0.320 0.000 1.374 357 I CB -0.506 37.632 38.000 0.229 0.000 1.057 357 I HN 0.362 nan 8.210 nan 0.000 0.413 358 N N 0.660 119.433 118.700 0.121 0.000 2.120 358 N HA -0.173 4.568 4.740 0.002 0.000 0.188 358 N C 1.737 177.275 175.510 0.046 0.000 1.024 358 N CA 2.010 55.105 53.050 0.075 0.000 0.852 358 N CB 0.038 38.538 38.487 0.021 0.000 1.003 358 N HN 0.283 nan 8.380 nan 0.000 0.424 359 T N -0.225 114.344 114.554 0.026 0.000 2.788 359 T HA -0.055 4.297 4.350 0.002 0.000 0.268 359 T C 1.763 176.425 174.700 -0.064 0.000 1.044 359 T CA 1.266 63.364 62.100 -0.002 0.000 1.139 359 T CB -0.664 68.224 68.868 0.033 0.000 0.867 359 T HN 0.446 nan 8.240 nan 0.000 0.454 360 G N 1.861 110.573 108.800 -0.147 0.000 2.421 360 G HA2 -0.207 3.754 3.960 0.002 0.000 0.216 360 G HA3 -0.207 3.754 3.960 0.002 0.000 0.216 360 G C 1.598 176.304 174.900 -0.325 0.000 1.171 360 G CA 0.678 45.454 45.100 -0.540 0.000 0.775 360 G HN 0.436 nan 8.290 nan 0.000 0.543 361 K N -0.105 120.292 120.400 -0.005 0.000 2.026 361 K HA -0.077 4.245 4.320 0.002 0.000 0.208 361 K C 2.684 179.307 176.600 0.038 0.000 1.048 361 K CA 1.142 57.501 56.287 0.119 0.000 0.929 361 K CB -0.214 32.390 32.500 0.174 0.000 0.713 361 K HN 0.156 nan 8.250 nan 0.000 0.439 362 Q N 1.068 120.877 119.800 0.015 0.000 2.152 362 Q HA -0.190 4.151 4.340 0.002 0.000 0.206 362 Q C 1.623 177.617 176.000 -0.010 0.000 0.985 362 Q CA 1.545 57.350 55.803 0.004 0.000 0.863 362 Q CB -0.084 28.653 28.738 -0.002 0.000 0.904 362 Q HN 0.483 nan 8.270 nan 0.000 0.422 363 E N -1.124 119.054 120.200 -0.036 0.000 2.481 363 E HA 0.077 4.429 4.350 0.002 0.000 0.195 363 E C 0.735 177.316 176.600 -0.032 0.000 1.047 363 E CA 0.403 56.779 56.400 -0.040 0.000 0.867 363 E CB 0.290 29.953 29.700 -0.063 0.000 0.858 363 E HN 0.505 nan 8.360 nan 0.000 0.513 364 G N 1.179 109.968 108.800 -0.018 0.000 2.144 364 G HA2 -0.249 3.713 3.960 0.002 0.000 0.218 364 G HA3 -0.249 3.713 3.960 0.002 0.000 0.218 364 G C 0.244 175.154 174.900 0.017 0.000 0.988 364 G CA -0.081 45.024 45.100 0.008 0.000 0.659 364 G HN 0.412 nan 8.290 nan 0.000 0.522 365 A N 0.283 123.087 122.820 -0.027 0.000 2.409 365 A HA 0.612 4.934 4.320 0.002 0.000 0.262 365 A C 0.701 178.426 177.584 0.236 0.000 1.113 365 A CA 0.361 52.399 52.037 0.003 0.000 0.790 365 A CB 0.386 19.185 19.000 -0.336 0.000 1.046 365 A HN 0.515 nan 8.150 nan 0.000 0.496 366 K N 2.913 123.464 120.400 0.252 0.000 2.294 366 K HA 0.142 4.463 4.320 0.002 0.000 0.288 366 K C -0.493 176.281 176.600 0.289 0.000 1.072 366 K CA -0.322 56.109 56.287 0.240 0.000 0.960 366 K CB -0.164 32.434 32.500 0.164 0.000 1.043 366 K HN 0.603 nan 8.250 nan 0.000 0.455 367 L N 6.248 127.609 121.223 0.229 0.000 2.530 367 L HA 0.029 4.370 4.340 0.002 0.000 0.273 367 L C 0.377 177.198 176.870 -0.082 0.000 1.141 367 L CA 0.625 55.407 54.840 -0.096 0.000 0.905 367 L CB 0.406 42.405 42.059 -0.100 0.000 1.202 367 L HN 0.751 nan 8.230 nan 0.000 0.473 368 L N 4.859 126.007 121.223 -0.125 0.000 2.463 368 L HA 0.205 4.546 4.340 0.002 0.000 0.219 368 L C 0.527 177.348 176.870 -0.082 0.000 1.088 368 L CA 0.275 55.076 54.840 -0.065 0.000 0.849 368 L CB -0.051 41.990 42.059 -0.030 0.000 1.012 368 L HN 0.845 nan 8.230 nan 0.000 0.468 369 C N -3.258 115.965 119.300 -0.128 0.000 3.231 369 C HA 0.703 5.165 4.460 0.002 0.000 0.343 369 C C 0.726 175.643 174.990 -0.120 0.000 1.349 369 C CA -0.590 58.368 59.018 -0.099 0.000 1.209 369 C CB 0.816 28.512 27.740 -0.072 0.000 1.475 369 C HN 0.624 nan 8.230 nan 0.000 0.460 370 G N 0.839 109.592 108.800 -0.078 0.000 2.566 370 G HA2 0.345 4.306 3.960 0.002 0.000 0.280 370 G HA3 0.345 4.306 3.960 0.002 0.000 0.280 370 G C 1.380 176.234 174.900 -0.077 0.000 1.225 370 G CA 2.373 47.438 45.100 -0.058 0.000 0.966 370 G HN 3.369 nan 8.290 nan 0.000 0.560 371 G N -2.127 106.633 108.800 -0.068 0.000 2.179 371 G HA2 0.475 4.436 3.960 0.002 0.000 0.220 371 G HA3 0.475 4.436 3.960 0.002 0.000 0.220 371 G C 1.382 176.277 174.900 -0.008 0.000 0.990 371 G CA 0.899 45.963 45.100 -0.061 0.000 0.646 371 G HN 2.661 nan 8.290 nan 0.000 0.517 372 G N -1.015 107.789 108.800 0.006 0.000 2.721 372 G HA2 0.656 4.618 3.960 0.002 0.000 0.296 372 G HA3 0.656 4.618 3.960 0.002 0.000 0.296 372 G C -0.286 174.649 174.900 0.057 0.000 1.383 372 G CA -0.638 44.473 45.100 0.019 0.000 0.788 372 G HN 0.707 nan 8.290 nan 0.000 0.500 373 I N 1.100 121.724 120.570 0.089 0.000 2.710 373 I HA 0.212 4.384 4.170 0.002 0.000 0.286 373 I C 1.499 177.714 176.117 0.163 0.000 1.181 373 I CA 0.289 61.711 61.300 0.203 0.000 1.430 373 I CB 1.403 39.555 38.000 0.253 0.000 1.367 373 I HN 0.570 nan 8.210 nan 0.000 0.577 374 A N 5.052 127.997 122.820 0.210 0.000 2.220 374 A HA 0.662 4.984 4.320 0.002 0.000 0.211 374 A C 0.790 178.403 177.584 0.048 0.000 1.176 374 A CA 0.657 52.769 52.037 0.125 0.000 0.834 374 A CB 0.161 19.255 19.000 0.156 0.000 0.868 374 A HN 0.819 nan 8.150 nan 0.000 0.488 375 A N -0.288 122.582 122.820 0.084 0.000 2.594 375 A HA 0.527 4.849 4.320 0.002 0.000 0.295 375 A C -0.777 176.823 177.584 0.028 0.000 1.071 375 A CA -0.208 51.810 52.037 -0.030 0.000 0.685 375 A CB 0.582 19.439 19.000 -0.239 0.000 1.285 375 A HN 0.141 nan 8.150 nan 0.000 0.405 376 D N 0.229 120.618 120.400 -0.018 0.000 2.328 376 D HA 0.088 4.729 4.640 0.002 0.000 0.226 376 D C 0.413 176.689 176.300 -0.039 0.000 1.066 376 D CA 0.468 54.464 54.000 -0.006 0.000 0.861 376 D CB 0.484 41.276 40.800 -0.012 0.000 0.912 376 D HN 0.442 nan 8.370 nan 0.000 0.521 377 R N 0.103 120.569 120.500 -0.056 0.000 2.584 377 R HA 0.455 4.796 4.340 0.002 0.000 0.276 377 R C -0.345 175.931 176.300 -0.041 0.000 1.046 377 R CA -0.050 55.995 56.100 -0.092 0.000 0.906 377 R CB 1.859 32.109 30.300 -0.082 0.000 1.215 377 R HN 0.065 nan 8.270 nan 0.000 0.449 378 G N 1.871 110.517 108.800 -0.258 0.000 2.795 378 G HA2 -0.274 3.687 3.960 0.002 0.000 0.664 378 G HA3 -0.274 3.687 3.960 0.002 0.000 0.664 378 G C -1.012 173.477 174.900 -0.685 0.000 1.381 378 G CA -0.344 44.520 45.100 -0.394 0.000 0.853 378 G HN 0.596 nan 8.290 nan 0.000 0.545 379 Y N -0.125 119.855 120.300 -0.532 0.000 2.883 379 Y HA 0.507 5.058 4.550 0.002 0.000 0.385 379 Y C 0.714 176.389 175.900 -0.375 0.000 1.067 379 Y CA -0.701 56.926 58.100 -0.788 0.000 1.682 379 Y CB -0.046 38.036 38.460 -0.630 0.000 1.606 379 Y HN 0.336 nan 8.280 nan 0.000 0.508 380 F N 1.485 121.443 119.950 0.013 0.000 2.410 380 F HA 0.452 4.980 4.527 0.002 0.000 0.348 380 F C 0.224 176.207 175.800 0.305 0.000 1.106 380 F CA -0.799 57.283 58.000 0.137 0.000 1.163 380 F CB 0.585 39.609 39.000 0.039 0.000 1.129 380 F HN 0.015 nan 8.300 nan 0.000 0.516 381 I N 2.502 123.301 120.570 0.381 0.000 2.608 381 I HA 0.241 4.413 4.170 0.002 0.000 0.295 381 I C -0.535 175.695 176.117 0.188 0.000 1.049 381 I CA -1.030 60.432 61.300 0.271 0.000 1.063 381 I CB 2.063 40.176 38.000 0.187 0.000 1.248 381 I HN 0.522 nan 8.210 nan 0.000 0.424 382 Q N 5.556 125.436 119.800 0.132 0.000 2.364 382 Q HA 0.187 4.528 4.340 0.002 0.000 0.267 382 Q C -2.322 173.730 176.000 0.087 0.000 0.999 382 Q CA -1.538 54.316 55.803 0.085 0.000 0.886 382 Q CB 0.097 28.861 28.738 0.043 0.000 1.243 382 Q HN 0.241 nan 8.270 nan 0.000 0.415 383 P HA -0.012 nan 4.420 nan 0.000 0.265 383 P C -1.130 176.234 177.300 0.108 0.000 1.222 383 P CA 0.466 63.622 63.100 0.093 0.000 0.767 383 P CB 0.548 32.106 31.700 -0.236 0.000 0.801 384 T N 2.919 117.596 114.554 0.206 0.000 2.859 384 T HA 0.491 4.842 4.350 0.002 0.000 0.281 384 T C -0.222 174.504 174.700 0.043 0.000 1.005 384 T CA -0.449 61.668 62.100 0.028 0.000 1.025 384 T CB 1.048 69.880 68.868 -0.060 0.000 0.977 384 T HN -0.053 nan 8.240 nan 0.000 0.458 385 V N 3.368 123.212 119.914 -0.115 0.000 2.577 385 V HA 0.519 4.640 4.120 0.002 0.000 0.303 385 V C -1.142 174.836 176.094 -0.194 0.000 1.042 385 V CA -0.889 61.381 62.300 -0.050 0.000 0.872 385 V CB 1.452 33.297 31.823 0.037 0.000 0.998 385 V HN 0.847 nan 8.190 nan 0.000 0.423 386 F N 2.361 122.339 119.950 0.047 0.000 2.444 386 F HA 0.772 5.301 4.527 0.002 0.000 0.342 386 F C 0.885 176.717 175.800 0.053 0.000 1.121 386 F CA -0.340 57.685 58.000 0.042 0.000 0.997 386 F CB 2.164 41.180 39.000 0.027 0.000 1.130 386 F HN 0.606 nan 8.300 nan 0.000 0.454 387 G N 0.719 109.681 108.800 0.269 0.000 2.552 387 G HA2 0.341 4.302 3.960 0.002 0.000 0.324 387 G HA3 0.341 4.302 3.960 0.002 0.000 0.324 387 G C -0.492 174.550 174.900 0.236 0.000 1.217 387 G CA -0.624 44.618 45.100 0.236 0.000 0.989 387 G HN 0.697 nan 8.290 nan 0.000 0.490 388 D N -1.191 119.375 120.400 0.276 0.000 2.751 388 D HA -0.165 4.477 4.640 0.002 0.000 0.233 388 D C 0.763 177.107 176.300 0.073 0.000 1.149 388 D CA 0.689 54.774 54.000 0.142 0.000 0.682 388 D CB -1.175 39.692 40.800 0.112 0.000 1.068 388 D HN 0.198 nan 8.370 nan 0.000 0.429 389 V N 0.675 120.627 119.914 0.065 0.000 2.740 389 V HA 0.008 4.129 4.120 0.002 0.000 0.303 389 V C 0.943 177.025 176.094 -0.020 0.000 1.054 389 V CA 0.229 62.529 62.300 -0.000 0.000 1.106 389 V CB 1.534 33.340 31.823 -0.029 0.000 0.957 389 V HN 0.050 nan 8.190 nan 0.000 0.486 390 Q N 1.836 121.623 119.800 -0.022 0.000 2.297 390 Q HA 0.335 4.676 4.340 0.002 0.000 0.268 390 Q C 0.461 176.461 176.000 -0.000 0.000 1.045 390 Q CA -0.772 55.029 55.803 -0.003 0.000 0.861 390 Q CB 1.423 30.162 28.738 0.002 0.000 1.344 390 Q HN 0.661 nan 8.270 nan 0.000 0.452 391 D N 1.121 121.541 120.400 0.035 0.000 2.149 391 D HA -0.119 4.522 4.640 0.002 0.000 0.198 391 D C 1.531 177.850 176.300 0.033 0.000 0.990 391 D CA 1.666 55.699 54.000 0.055 0.000 0.839 391 D CB -0.093 40.763 40.800 0.093 0.000 0.948 391 D HN 0.828 nan 8.370 nan 0.000 0.460 392 G N -0.038 108.774 108.800 0.021 0.000 2.534 392 G HA2 -0.062 3.899 3.960 0.002 0.000 0.217 392 G HA3 -0.062 3.899 3.960 0.002 0.000 0.217 392 G C 0.793 175.694 174.900 0.001 0.000 1.128 392 G CA -0.093 45.014 45.100 0.012 0.000 0.784 392 G HN 0.178 nan 8.290 nan 0.000 0.542 393 M N 0.696 120.288 119.600 -0.013 0.000 2.248 393 M HA 0.129 4.610 4.480 0.002 0.000 0.337 393 M C 1.782 178.068 176.300 -0.022 0.000 1.121 393 M CA -0.061 55.220 55.300 -0.032 0.000 1.155 393 M CB 0.874 33.432 32.600 -0.070 0.000 1.514 393 M HN -0.087 nan 8.290 nan 0.000 0.452 394 T N 2.285 116.833 114.554 -0.010 0.000 2.759 394 T HA -0.115 4.237 4.350 0.002 0.000 0.269 394 T C 1.525 176.225 174.700 0.001 0.000 1.042 394 T CA 1.619 63.738 62.100 0.031 0.000 1.140 394 T CB -0.456 68.463 68.868 0.085 0.000 0.864 394 T HN 0.771 nan 8.240 nan 0.000 0.455 395 I N -0.596 119.939 120.570 -0.058 0.000 3.176 395 I HA 0.247 4.419 4.170 0.002 0.000 0.275 395 I C 2.106 178.160 176.117 -0.104 0.000 1.298 395 I CA 0.694 61.922 61.300 -0.120 0.000 1.445 395 I CB -0.322 37.559 38.000 -0.198 0.000 1.075 395 I HN 0.075 nan 8.210 nan 0.000 0.482 396 A N 0.757 123.537 122.820 -0.068 0.000 2.348 396 A HA 0.258 4.579 4.320 0.002 0.000 0.224 396 A C 2.031 179.622 177.584 0.010 0.000 1.227 396 A CA -0.029 51.983 52.037 -0.042 0.000 0.885 396 A CB -0.016 18.959 19.000 -0.042 0.000 0.933 396 A HN 0.409 nan 8.150 nan 0.000 0.506 397 K N -0.412 119.998 120.400 0.016 0.000 2.443 397 K HA 0.165 4.486 4.320 0.002 0.000 0.200 397 K C -0.183 176.480 176.600 0.106 0.000 1.278 397 K CA 0.238 56.563 56.287 0.063 0.000 0.925 397 K CB 0.731 33.258 32.500 0.045 0.000 1.225 397 K HN 0.429 nan 8.250 nan 0.000 0.514 398 E N 1.718 121.942 120.200 0.041 0.000 2.222 398 E HA 0.108 4.459 4.350 0.002 0.000 0.272 398 E C -0.975 175.565 176.600 -0.101 0.000 0.982 398 E CA -0.384 56.045 56.400 0.048 0.000 0.842 398 E CB 1.811 31.550 29.700 0.066 0.000 1.144 398 E HN 0.055 nan 8.360 nan 0.000 0.397 399 E N 2.774 122.964 120.200 -0.018 0.000 2.104 399 E HA 0.019 4.371 4.350 0.002 0.000 0.278 399 E C 0.346 176.839 176.600 -0.179 0.000 1.127 399 E CA -0.038 56.313 56.400 -0.081 0.000 0.897 399 E CB 0.241 29.904 29.700 -0.062 0.000 1.043 399 E HN 0.519 nan 8.360 nan 0.000 0.410 400 I N 4.363 124.766 120.570 -0.279 0.000 2.500 400 I HA -0.116 4.055 4.170 0.002 0.000 0.252 400 I C 0.551 176.755 176.117 0.145 0.000 1.142 400 I CA 0.127 61.246 61.300 -0.302 0.000 1.451 400 I CB -0.041 37.783 38.000 -0.292 0.000 1.093 400 I HN 0.669 nan 8.210 nan 0.000 0.430 401 F N 1.580 121.489 119.950 -0.067 0.000 3.091 401 F HA -0.202 4.327 4.527 0.002 0.000 0.288 401 F C 0.577 176.395 175.800 0.031 0.000 0.907 401 F CA 0.687 58.690 58.000 0.005 0.000 1.028 401 F CB -1.410 37.643 39.000 0.088 0.000 1.022 401 F HN 0.168 nan 8.300 nan 0.000 0.665 402 G N -0.858 107.946 108.800 0.007 0.000 2.727 402 G HA2 0.617 4.578 3.960 0.002 0.000 0.289 402 G HA3 0.617 4.578 3.960 0.002 0.000 0.289 402 G C -2.865 171.981 174.900 -0.090 0.000 1.418 402 G CA -0.661 44.432 45.100 -0.012 0.000 0.818 402 G HN -0.156 nan 8.290 nan 0.000 0.486 403 P HA 0.190 nan 4.420 nan 0.000 0.238 403 P C -0.474 176.811 177.300 -0.025 0.000 1.714 403 P CA 0.075 63.174 63.100 -0.001 0.000 0.908 403 P CB -0.054 31.795 31.700 0.249 0.000 1.893 404 V N 2.270 122.087 119.914 -0.163 0.000 2.376 404 V HA 0.347 4.468 4.120 0.002 0.000 0.287 404 V C 0.359 176.360 176.094 -0.155 0.000 1.015 404 V CA -0.720 61.549 62.300 -0.051 0.000 0.834 404 V CB 1.791 33.667 31.823 0.088 0.000 1.001 404 V HN 0.255 nan 8.190 nan 0.000 0.428 405 M N 4.236 123.759 119.600 -0.129 0.000 2.144 405 M HA 0.555 5.036 4.480 0.002 0.000 0.356 405 M C -0.723 175.609 176.300 0.054 0.000 1.217 405 M CA -0.262 54.964 55.300 -0.124 0.000 1.087 405 M CB 1.259 33.809 32.600 -0.083 0.000 1.609 405 M HN 0.638 nan 8.290 nan 0.000 0.467 406 Q N 5.160 124.964 119.800 0.008 0.000 2.307 406 Q HA 0.586 4.928 4.340 0.002 0.000 0.262 406 Q C -1.257 174.745 176.000 0.003 0.000 0.961 406 Q CA 0.047 55.872 55.803 0.036 0.000 0.882 406 Q CB 1.862 30.577 28.738 -0.038 0.000 1.264 406 Q HN 0.725 nan 8.270 nan 0.000 0.446 407 I N 4.184 124.793 120.570 0.066 0.000 2.382 407 I HA 0.370 4.541 4.170 0.002 0.000 0.286 407 I C -1.053 175.132 176.117 0.112 0.000 1.002 407 I CA -0.858 60.495 61.300 0.088 0.000 1.135 407 I CB 0.899 38.989 38.000 0.150 0.000 1.288 407 I HN 0.330 nan 8.210 nan 0.000 0.448 408 L N 6.561 127.782 121.223 -0.005 0.000 2.333 408 L HA 0.548 4.889 4.340 0.002 0.000 0.269 408 L C -0.138 176.814 176.870 0.137 0.000 1.010 408 L CA -0.539 54.285 54.840 -0.028 0.000 0.818 408 L CB 1.385 43.237 42.059 -0.346 0.000 1.306 408 L HN 0.434 nan 8.230 nan 0.000 0.430 409 K N 1.780 122.198 120.400 0.030 0.000 2.221 409 K HA 0.679 5.001 4.320 0.002 0.000 0.258 409 K C -1.497 175.189 176.600 0.143 0.000 0.944 409 K CA -0.453 55.788 56.287 -0.076 0.000 0.823 409 K CB 1.317 33.454 32.500 -0.606 0.000 1.113 409 K HN 0.529 nan 8.250 nan 0.000 0.431 410 F N 1.403 121.391 119.950 0.063 0.000 2.650 410 F HA 0.490 5.018 4.527 0.002 0.000 0.320 410 F C 0.280 176.105 175.800 0.042 0.000 1.091 410 F CA -0.930 57.120 58.000 0.083 0.000 0.962 410 F CB 1.562 40.655 39.000 0.155 0.000 1.363 410 F HN 0.540 nan 8.300 nan 0.000 0.482 411 K N -0.061 120.470 120.400 0.218 0.000 2.313 411 K HA 0.226 4.547 4.320 0.002 0.000 0.215 411 K C 0.242 176.968 176.600 0.208 0.000 1.109 411 K CA 0.919 57.248 56.287 0.070 0.000 0.895 411 K CB 0.212 32.744 32.500 0.054 0.000 1.234 411 K HN 0.906 nan 8.250 nan 0.000 0.463 412 T N -1.682 113.042 114.554 0.284 0.000 2.944 412 T HA 0.265 4.616 4.350 0.002 0.000 0.284 412 T C 1.205 176.054 174.700 0.248 0.000 1.010 412 T CA -0.827 61.405 62.100 0.220 0.000 1.025 412 T CB 1.407 70.340 68.868 0.108 0.000 1.079 412 T HN 0.219 nan 8.240 nan 0.000 0.516 413 I N 0.208 120.865 120.570 0.145 0.000 2.439 413 I HA -0.051 4.120 4.170 0.002 0.000 0.251 413 I C 2.093 178.252 176.117 0.071 0.000 1.139 413 I CA 1.226 62.574 61.300 0.080 0.000 1.438 413 I CB -0.039 37.981 38.000 0.033 0.000 1.085 413 I HN 0.743 nan 8.210 nan 0.000 0.427 414 E N 0.714 120.961 120.200 0.078 0.000 2.072 414 E HA -0.279 4.073 4.350 0.002 0.000 0.191 414 E C 1.921 178.534 176.600 0.021 0.000 0.985 414 E CA 1.325 57.782 56.400 0.095 0.000 0.801 414 E CB -0.216 29.529 29.700 0.076 0.000 0.750 414 E HN 0.515 nan 8.360 nan 0.000 0.452 415 E N 0.527 120.736 120.200 0.014 0.000 2.031 415 E HA -0.192 4.160 4.350 0.002 0.000 0.193 415 E C 2.085 178.609 176.600 -0.126 0.000 0.994 415 E CA 1.283 57.678 56.400 -0.008 0.000 0.800 415 E CB -0.082 29.660 29.700 0.070 0.000 0.752 415 E HN 0.171 nan 8.360 nan 0.000 0.447 416 V N 0.380 120.128 119.914 -0.277 0.000 2.594 416 V HA -0.173 3.948 4.120 0.002 0.000 0.253 416 V C 2.236 178.030 176.094 -0.500 0.000 1.069 416 V CA 1.265 63.191 62.300 -0.623 0.000 1.082 416 V CB 0.088 31.197 31.823 -1.191 0.000 0.680 416 V HN 0.232 nan 8.190 nan 0.000 0.469 417 V N 0.623 120.372 119.914 -0.276 0.000 2.261 417 V HA -0.138 3.983 4.120 0.002 0.000 0.246 417 V C 2.686 178.666 176.094 -0.190 0.000 1.047 417 V CA 2.220 64.393 62.300 -0.212 0.000 1.015 417 V CB -1.357 30.394 31.823 -0.121 0.000 0.642 417 V HN 0.619 nan 8.190 nan 0.000 0.446 418 G N -0.337 108.381 108.800 -0.135 0.000 2.418 418 G HA2 -0.219 3.743 3.960 0.002 0.000 0.217 418 G HA3 -0.219 3.743 3.960 0.002 0.000 0.217 418 G C 1.730 176.570 174.900 -0.100 0.000 1.158 418 G CA 0.563 45.607 45.100 -0.092 0.000 0.771 418 G HN 0.405 nan 8.290 nan 0.000 0.545 419 R N 0.492 120.902 120.500 -0.150 0.000 2.075 419 R HA 0.053 4.394 4.340 0.002 0.000 0.232 419 R C 3.020 179.234 176.300 -0.143 0.000 1.126 419 R CA 1.128 57.163 56.100 -0.108 0.000 0.963 419 R CB -0.532 29.715 30.300 -0.088 0.000 0.858 419 R HN 0.349 nan 8.270 nan 0.000 0.435 420 A N 1.799 124.388 122.820 -0.385 0.000 1.933 420 A HA -0.150 4.172 4.320 0.002 0.000 0.218 420 A C 1.732 179.258 177.584 -0.096 0.000 1.175 420 A CA 1.379 53.241 52.037 -0.292 0.000 0.628 420 A CB -0.339 18.409 19.000 -0.420 0.000 0.814 420 A HN 0.238 nan 8.150 nan 0.000 0.444 421 N N 0.290 118.924 118.700 -0.109 0.000 2.457 421 N HA -0.064 4.677 4.740 0.002 0.000 0.180 421 N C 0.372 175.872 175.510 -0.017 0.000 1.050 421 N CA 0.313 53.327 53.050 -0.059 0.000 0.906 421 N CB -0.396 38.047 38.487 -0.073 0.000 0.968 421 N HN 0.362 nan 8.380 nan 0.000 0.445 422 N N 1.211 119.906 118.700 -0.009 0.000 2.971 422 N HA 0.005 4.746 4.740 0.002 0.000 0.294 422 N C -1.225 174.307 175.510 0.038 0.000 1.210 422 N CA 0.199 53.257 53.050 0.013 0.000 1.157 422 N CB -0.318 38.180 38.487 0.018 0.000 1.450 422 N HN -0.051 nan 8.380 nan 0.000 0.527 423 S N -0.273 115.448 115.700 0.034 0.000 2.537 423 S HA 0.250 4.722 4.470 0.002 0.000 0.271 423 S C 0.796 175.402 174.600 0.009 0.000 1.148 423 S CA -0.488 57.741 58.200 0.048 0.000 0.868 423 S CB 0.458 63.732 63.200 0.123 0.000 1.115 423 S HN 0.362 nan 8.310 nan 0.000 0.461 424 T N 0.674 115.181 114.554 -0.078 0.000 3.129 424 T HA 0.291 4.642 4.350 0.002 0.000 0.251 424 T C 0.385 175.012 174.700 -0.122 0.000 1.117 424 T CA 0.347 62.364 62.100 -0.139 0.000 1.034 424 T CB -0.547 68.176 68.868 -0.241 0.000 0.968 424 T HN 0.550 nan 8.240 nan 0.000 0.526 425 Y N 0.204 120.524 120.300 0.033 0.000 2.488 425 Y HA 0.586 5.137 4.550 0.002 0.000 0.325 425 Y C 1.202 177.121 175.900 0.031 0.000 1.204 425 Y CA -1.036 57.087 58.100 0.038 0.000 1.229 425 Y CB 1.981 40.469 38.460 0.046 0.000 1.274 425 Y HN 0.124 nan 8.280 nan 0.000 0.493 426 G N 1.210 110.140 108.800 0.217 0.000 5.153 426 G HA2 0.048 4.009 3.960 0.002 0.000 0.213 426 G HA3 0.048 4.009 3.960 0.002 0.000 0.213 426 G C -0.294 174.593 174.900 -0.020 0.000 1.576 426 G CA -0.305 44.835 45.100 0.067 0.000 0.640 426 G HN 0.520 nan 8.290 nan 0.000 0.237 427 L N 0.526 121.737 121.223 -0.019 0.000 2.095 427 L HA 0.751 5.092 4.340 0.002 0.000 0.204 427 L C 1.145 177.882 176.870 -0.222 0.000 1.080 427 L CA 2.261 57.032 54.840 -0.115 0.000 0.759 427 L CB -0.046 41.996 42.059 -0.027 0.000 0.914 427 L HN 0.586 nan 8.230 nan 0.000 0.439 428 A N -2.279 120.471 122.820 -0.117 0.000 2.557 428 A HA 0.897 5.218 4.320 0.002 0.000 0.292 428 A C -1.449 176.088 177.584 -0.077 0.000 1.139 428 A CA -0.102 51.818 52.037 -0.195 0.000 0.665 428 A CB 0.658 19.605 19.000 -0.088 0.000 1.285 428 A HN 0.506 nan 8.150 nan 0.000 0.433 429 A N -1.469 121.286 122.820 -0.107 0.000 2.566 429 A HA 1.016 5.337 4.320 0.002 0.000 0.290 429 A C -0.732 176.927 177.584 0.125 0.000 1.071 429 A CA 0.100 52.172 52.037 0.057 0.000 0.658 429 A CB 0.436 19.408 19.000 -0.048 0.000 1.285 429 A HN 2.692 nan 8.150 nan 0.000 0.427 430 A N -0.503 122.488 122.820 0.285 0.000 2.572 430 A HA 0.781 5.102 4.320 0.002 0.000 0.295 430 A C -1.573 176.223 177.584 0.353 0.000 1.072 430 A CA -0.446 51.827 52.037 0.394 0.000 0.691 430 A CB 1.562 21.017 19.000 0.758 0.000 1.291 430 A HN 1.809 nan 8.150 nan 0.000 0.404 431 V N 1.137 121.230 119.914 0.298 0.000 2.623 431 V HA 0.588 4.709 4.120 0.002 0.000 0.304 431 V C -1.625 174.602 176.094 0.221 0.000 1.054 431 V CA -0.266 62.187 62.300 0.254 0.000 0.882 431 V CB 1.558 33.449 31.823 0.113 0.000 1.002 431 V HN 0.723 nan 8.190 nan 0.000 0.424 432 F N 2.796 122.853 119.950 0.179 0.000 2.445 432 F HA 0.776 5.305 4.527 0.002 0.000 0.348 432 F C 0.271 176.176 175.800 0.175 0.000 1.125 432 F CA -0.207 57.911 58.000 0.197 0.000 0.983 432 F CB 2.082 41.208 39.000 0.210 0.000 1.198 432 F HN 0.527 nan 8.300 nan 0.000 0.436 433 T N 1.971 116.657 114.554 0.220 0.000 2.775 433 T HA 0.297 4.649 4.350 0.002 0.000 0.320 433 T C 0.106 174.879 174.700 0.121 0.000 1.597 433 T CA -0.623 61.583 62.100 0.177 0.000 1.022 433 T CB 1.598 70.552 68.868 0.144 0.000 1.485 433 T HN 0.625 nan 8.240 nan 0.000 0.494 434 K N 0.433 120.896 120.400 0.106 0.000 2.354 434 K HA 0.178 4.499 4.320 0.002 0.000 0.194 434 K C -0.141 176.491 176.600 0.053 0.000 1.045 434 K CA -0.064 56.267 56.287 0.073 0.000 1.026 434 K CB 0.216 32.759 32.500 0.071 0.000 0.866 434 K HN 0.528 nan 8.250 nan 0.000 0.530 435 D N 1.042 121.477 120.400 0.059 0.000 2.348 435 D HA -0.012 4.629 4.640 0.002 0.000 0.253 435 D C 0.889 177.213 176.300 0.041 0.000 1.161 435 D CA -0.185 53.842 54.000 0.045 0.000 0.876 435 D CB 1.015 41.842 40.800 0.045 0.000 1.160 435 D HN -0.155 nan 8.370 nan 0.000 0.459 436 L N 4.079 125.321 121.223 0.032 0.000 2.012 436 L HA -0.144 4.197 4.340 0.002 0.000 0.210 436 L C 1.317 178.209 176.870 0.038 0.000 1.073 436 L CA 1.921 56.779 54.840 0.030 0.000 0.748 436 L CB -0.404 41.668 42.059 0.023 0.000 0.891 436 L HN 0.508 nan 8.230 nan 0.000 0.431 437 D N -0.391 120.030 120.400 0.035 0.000 2.144 437 D HA -0.172 4.469 4.640 0.002 0.000 0.199 437 D C 2.198 178.537 176.300 0.066 0.000 0.984 437 D CA 1.282 55.307 54.000 0.041 0.000 0.834 437 D CB -0.043 40.765 40.800 0.015 0.000 0.955 437 D HN 0.396 nan 8.370 nan 0.000 0.465 438 K N 0.576 121.009 120.400 0.055 0.000 2.057 438 K HA -0.015 4.306 4.320 0.002 0.000 0.206 438 K C 2.136 178.810 176.600 0.123 0.000 1.050 438 K CA 1.093 57.431 56.287 0.085 0.000 0.935 438 K CB -0.061 32.482 32.500 0.073 0.000 0.715 438 K HN 0.016 nan 8.250 nan 0.000 0.439 439 A N 1.997 124.868 122.820 0.085 0.000 1.877 439 A HA -0.205 4.117 4.320 0.002 0.000 0.216 439 A C 1.843 179.462 177.584 0.059 0.000 1.186 439 A CA 1.726 53.801 52.037 0.064 0.000 0.620 439 A CB -0.502 18.521 19.000 0.039 0.000 0.822 439 A HN 0.220 nan 8.150 nan 0.000 0.443 440 N N -1.491 117.250 118.700 0.067 0.000 2.106 440 N HA -0.154 4.587 4.740 0.002 0.000 0.188 440 N C 1.634 177.190 175.510 0.077 0.000 1.029 440 N CA 1.692 54.776 53.050 0.056 0.000 0.848 440 N CB -0.666 37.854 38.487 0.054 0.000 1.007 440 N HN 0.668 nan 8.380 nan 0.000 0.423 441 Y N 1.779 122.072 120.300 -0.011 0.000 2.097 441 Y HA -0.125 4.426 4.550 0.002 0.000 0.282 441 Y C 2.233 178.115 175.900 -0.031 0.000 1.152 441 Y CA 1.496 59.586 58.100 -0.017 0.000 1.136 441 Y CB -0.445 38.009 38.460 -0.010 0.000 0.975 441 Y HN -0.035 nan 8.280 nan 0.000 0.498 442 L N -0.265 121.022 121.223 0.106 0.000 2.005 442 L HA -0.229 4.112 4.340 0.002 0.000 0.207 442 L C 2.775 179.584 176.870 -0.101 0.000 1.072 442 L CA 1.671 56.497 54.840 -0.023 0.000 0.744 442 L CB -1.019 41.078 42.059 0.063 0.000 0.895 442 L HN 0.376 nan 8.230 nan 0.000 0.433 443 S N -0.711 114.953 115.700 -0.060 0.000 2.402 443 S HA -0.329 4.143 4.470 0.002 0.000 0.233 443 S C 1.863 176.389 174.600 -0.123 0.000 1.030 443 S CA 1.718 59.864 58.200 -0.091 0.000 1.003 443 S CB -0.459 62.703 63.200 -0.063 0.000 0.813 443 S HN 0.534 nan 8.310 nan 0.000 0.477 444 Q N 1.408 121.132 119.800 -0.126 0.000 2.033 444 Q HA 0.113 4.454 4.340 0.002 0.000 0.196 444 Q C 2.337 178.230 176.000 -0.178 0.000 0.970 444 Q CA 1.031 56.754 55.803 -0.134 0.000 0.828 444 Q CB -0.589 28.076 28.738 -0.121 0.000 0.895 444 Q HN 0.632 nan 8.270 nan 0.000 0.440 445 A N 1.047 123.702 122.820 -0.275 0.000 1.933 445 A HA -0.017 4.304 4.320 0.002 0.000 0.218 445 A C 1.004 178.463 177.584 -0.210 0.000 1.175 445 A CA 0.535 52.397 52.037 -0.293 0.000 0.628 445 A CB -0.686 18.025 19.000 -0.482 0.000 0.814 445 A HN 0.419 nan 8.150 nan 0.000 0.444 446 L N 0.748 121.846 121.223 -0.208 0.000 2.477 446 L HA 0.036 4.378 4.340 0.002 0.000 0.272 446 L C 0.191 176.909 176.870 -0.253 0.000 1.157 446 L CA -0.142 54.575 54.840 -0.205 0.000 0.889 446 L CB 0.358 42.298 42.059 -0.197 0.000 1.158 446 L HN 0.393 nan 8.230 nan 0.000 0.473 447 Q N 3.566 123.232 119.800 -0.223 0.000 3.181 447 Q HA 0.409 4.750 4.340 0.002 0.000 0.293 447 Q C -0.172 175.459 176.000 -0.615 0.000 1.406 447 Q CA -0.270 55.369 55.803 -0.273 0.000 1.026 447 Q CB 0.491 29.238 28.738 0.015 0.000 1.630 447 Q HN 0.700 nan 8.270 nan 0.000 0.553 448 A N -0.616 121.649 122.820 -0.925 0.000 2.413 448 A HA 0.693 5.014 4.320 0.002 0.000 0.307 448 A C 1.002 177.946 177.584 -1.067 0.000 1.087 448 A CA -0.510 51.043 52.037 -0.806 0.000 0.750 448 A CB 1.261 20.002 19.000 -0.432 0.000 1.296 448 A HN 0.503 nan 8.150 nan 0.000 0.423 449 G N -0.149 108.265 108.800 -0.642 0.000 2.484 449 G HA2 0.326 4.287 3.960 0.002 0.000 0.218 449 G HA3 0.326 4.287 3.960 0.002 0.000 0.218 449 G C 0.391 175.039 174.900 -0.419 0.000 1.130 449 G CA 1.460 46.340 45.100 -0.367 0.000 0.784 449 G HN 0.813 nan 8.290 nan 0.000 0.543 450 T N -0.364 113.867 114.554 -0.538 0.000 3.071 450 T HA 0.446 4.798 4.350 0.002 0.000 0.311 450 T C -1.209 173.043 174.700 -0.748 0.000 1.042 450 T CA -0.421 61.284 62.100 -0.658 0.000 1.028 450 T CB 2.627 70.990 68.868 -0.841 0.000 1.068 450 T HN -0.111 nan 8.240 nan 0.000 0.451 451 V N 3.747 123.296 119.914 -0.608 0.000 2.350 451 V HA 0.428 4.549 4.120 0.002 0.000 0.285 451 V C -0.620 175.260 176.094 -0.356 0.000 1.014 451 V CA -0.982 61.067 62.300 -0.419 0.000 0.831 451 V CB 1.068 32.738 31.823 -0.255 0.000 1.000 451 V HN 0.763 nan 8.190 nan 0.000 0.433 452 W N 3.684 124.879 121.300 -0.174 0.000 2.365 452 W HA 0.586 5.247 4.660 0.002 0.000 0.316 452 W C -0.485 175.955 176.519 -0.131 0.000 1.164 452 W CA -0.637 56.607 57.345 -0.167 0.000 1.204 452 W CB 1.814 31.128 29.460 -0.243 0.000 1.213 452 W HN 0.267 nan 8.180 nan 0.000 0.539 453 V N 5.138 125.097 119.914 0.075 0.000 2.378 453 V HA 0.129 4.250 4.120 0.002 0.000 0.288 453 V C 0.213 176.179 176.094 -0.212 0.000 1.016 453 V CA -0.882 61.376 62.300 -0.070 0.000 0.840 453 V CB 1.060 32.862 31.823 -0.035 0.000 0.994 453 V HN 0.662 nan 8.190 nan 0.000 0.431 454 N N 2.200 120.501 118.700 -0.665 0.000 2.747 454 N HA -0.172 4.569 4.740 0.002 0.000 0.249 454 N C -0.330 175.003 175.510 -0.294 0.000 1.107 454 N CA 1.240 53.791 53.050 -0.832 0.000 0.707 454 N CB -1.083 37.295 38.487 -0.182 0.000 1.054 454 N HN 1.093 nan 8.380 nan 0.000 0.555 455 C N -4.059 115.050 119.300 -0.317 0.000 3.216 455 C HA 0.780 5.241 4.460 0.002 0.000 0.346 455 C C -1.239 173.836 174.990 0.142 0.000 1.384 455 C CA -1.336 57.765 59.018 0.139 0.000 1.208 455 C CB 1.665 29.473 27.740 0.112 0.000 1.483 455 C HN 0.284 nan 8.230 nan 0.000 0.453 456 Y N -0.044 120.090 120.300 -0.277 0.000 2.592 456 Y HA 0.475 5.026 4.550 0.002 0.000 0.334 456 Y C -0.366 174.897 175.900 -1.063 0.000 1.136 456 Y CA 0.379 58.044 58.100 -0.725 0.000 1.042 456 Y CB 1.422 39.758 38.460 -0.206 0.000 1.325 456 Y HN 1.042 nan 8.280 nan 0.000 0.457 457 D N 1.798 121.072 120.400 -1.878 0.000 2.772 457 D HA -0.136 4.505 4.640 0.002 0.000 0.233 457 D C -0.985 174.687 176.300 -1.046 0.000 1.143 457 D CA 0.950 54.173 54.000 -1.295 0.000 0.700 457 D CB -1.089 39.496 40.800 -0.358 0.000 1.076 457 D HN 0.159 nan 8.370 nan 0.000 0.430 458 V N 1.484 120.756 119.914 -1.070 0.000 2.284 458 V HA 0.276 4.397 4.120 0.002 0.000 0.260 458 V C 0.611 176.642 176.094 -0.105 0.000 1.084 458 V CA -0.357 61.741 62.300 -0.337 0.000 0.894 458 V CB -0.280 31.475 31.823 -0.114 0.000 1.119 458 V HN 0.004 nan 8.190 nan 0.000 0.484 459 F N 2.174 122.208 119.950 0.140 0.000 2.379 459 F HA 0.765 5.294 4.527 0.003 0.000 0.332 459 F C 0.944 176.777 175.800 0.054 0.000 1.096 459 F CA -0.413 57.663 58.000 0.128 0.000 1.105 459 F CB 1.725 40.784 39.000 0.098 0.000 1.189 459 F HN 0.465 nan 8.300 nan 0.000 0.515 460 G N 0.201 109.109 108.800 0.179 0.000 2.732 460 G HA2 0.495 4.456 3.960 0.002 0.000 0.295 460 G HA3 0.495 4.456 3.960 0.002 0.000 0.295 460 G C 0.110 174.925 174.900 -0.142 0.000 1.456 460 G CA -0.369 44.742 45.100 0.018 0.000 1.050 460 G HN 0.896 nan 8.290 nan 0.000 0.525 461 A N 1.779 124.444 122.820 -0.257 0.000 2.131 461 A HA -0.102 4.219 4.320 0.002 0.000 0.220 461 A C 2.165 179.121 177.584 -1.047 0.000 1.158 461 A CA 2.019 53.727 52.037 -0.547 0.000 0.665 461 A CB -0.080 18.632 19.000 -0.479 0.000 0.795 461 A HN 0.668 nan 8.150 nan 0.000 0.460 462 Q N -0.698 118.644 119.800 -0.763 0.000 2.402 462 Q HA 0.142 4.483 4.340 0.002 0.000 0.206 462 Q C 0.041 175.966 176.000 -0.126 0.000 0.919 462 Q CA 0.557 56.035 55.803 -0.542 0.000 0.923 462 Q CB -0.267 28.366 28.738 -0.175 0.000 1.048 462 Q HN 0.396 nan 8.270 nan 0.000 0.515 463 S N 4.144 119.781 115.700 -0.104 0.000 2.442 463 S HA 0.432 4.903 4.470 0.002 0.000 0.297 463 S C -2.429 172.156 174.600 -0.025 0.000 1.131 463 S CA -1.186 57.005 58.200 -0.014 0.000 1.092 463 S CB 1.595 64.796 63.200 0.001 0.000 0.998 463 S HN 0.162 nan 8.310 nan 0.000 0.478 464 P HA 0.178 nan 4.420 nan 0.000 0.268 464 P C -0.969 176.332 177.300 0.002 0.000 1.208 464 P CA -0.142 62.909 63.100 -0.081 0.000 0.777 464 P CB 0.340 31.822 31.700 -0.364 0.000 0.875 465 F N 1.342 121.213 119.950 -0.131 0.000 2.561 465 F HA 0.667 5.195 4.527 0.002 0.000 0.313 465 F C -0.319 175.485 175.800 0.006 0.000 1.126 465 F CA 0.205 58.182 58.000 -0.039 0.000 0.918 465 F CB 2.061 41.101 39.000 0.067 0.000 1.199 465 F HN 0.639 nan 8.300 nan 0.000 0.444 466 G N 2.276 110.709 108.800 -0.612 0.000 2.441 466 G HA2 0.495 4.456 3.960 0.002 0.000 0.294 466 G HA3 0.495 4.456 3.960 0.002 0.000 0.294 466 G C -1.607 173.083 174.900 -0.349 0.000 1.393 466 G CA -0.239 44.647 45.100 -0.358 0.000 0.796 466 G HN 0.989 nan 8.290 nan 0.000 0.494 467 G N -1.513 107.206 108.800 -0.135 0.000 2.441 467 G HA2 0.601 4.562 3.960 0.002 0.000 0.334 467 G HA3 0.601 4.562 3.960 0.002 0.000 0.334 467 G C -1.511 173.467 174.900 0.130 0.000 1.161 467 G CA -0.527 44.560 45.100 -0.021 0.000 0.935 467 G HN 0.417 nan 8.290 nan 0.000 0.488 468 Y N 0.656 120.905 120.300 -0.085 0.000 2.403 468 Y HA 0.419 4.970 4.550 0.002 0.000 0.323 468 Y C 1.362 177.250 175.900 -0.020 0.000 1.226 468 Y CA -0.612 57.452 58.100 -0.061 0.000 1.235 468 Y CB 1.630 40.049 38.460 -0.068 0.000 1.248 468 Y HN 0.885 nan 8.280 nan 0.000 0.489 469 K N -0.086 120.368 120.400 0.089 0.000 1.791 469 K HA -0.341 3.980 4.320 0.002 0.000 0.140 469 K C 0.652 177.283 176.600 0.051 0.000 1.312 469 K CA 1.892 58.212 56.287 0.054 0.000 0.382 469 K CB -1.072 31.472 32.500 0.074 0.000 0.635 469 K HN 0.680 nan 8.250 nan 0.000 0.838 470 M N 1.057 120.693 119.600 0.059 0.000 2.568 470 M HA 0.043 4.524 4.480 0.002 0.000 0.226 470 M C 0.796 177.202 176.300 0.177 0.000 1.148 470 M CA 0.403 55.744 55.300 0.067 0.000 1.007 470 M CB 0.299 32.885 32.600 -0.023 0.000 1.651 470 M HN 0.315 nan 8.290 nan 0.000 0.488 471 S N 0.479 116.303 115.700 0.207 0.000 2.603 471 S HA 0.317 4.788 4.470 0.002 0.000 0.220 471 S C 0.791 175.464 174.600 0.122 0.000 0.967 471 S CA 0.426 58.750 58.200 0.207 0.000 0.920 471 S CB 0.077 63.369 63.200 0.154 0.000 0.773 471 S HN 0.750 nan 8.310 nan 0.000 0.529 472 G N 0.768 109.629 108.800 0.101 0.000 2.334 472 G HA2 0.260 4.222 3.960 0.002 0.000 0.315 472 G HA3 0.260 4.222 3.960 0.002 0.000 0.315 472 G C -1.093 173.829 174.900 0.037 0.000 1.284 472 G CA -0.422 44.726 45.100 0.079 0.000 0.985 472 G HN 0.758 nan 8.290 nan 0.000 0.504 473 S N -1.045 114.672 115.700 0.028 0.000 2.546 473 S HA 1.003 5.474 4.470 0.002 0.000 0.272 473 S C 0.331 174.929 174.600 -0.003 0.000 1.140 473 S CA 0.663 58.859 58.200 -0.006 0.000 0.920 473 S CB 1.551 64.744 63.200 -0.013 0.000 1.083 473 S HN 3.104 nan 8.310 nan 0.000 0.476 474 G N 2.022 110.808 108.800 -0.024 0.000 2.710 474 G HA2 0.186 4.147 3.960 0.002 0.000 0.668 474 G HA3 0.186 4.147 3.960 0.002 0.000 0.668 474 G C -1.558 173.337 174.900 -0.008 0.000 1.320 474 G CA -1.016 44.077 45.100 -0.012 0.000 0.860 474 G HN 0.874 nan 8.290 nan 0.000 0.538 475 R N 0.117 120.625 120.500 0.014 0.000 2.698 475 R HA 0.570 4.912 4.340 0.002 0.000 0.275 475 R C -0.451 175.886 176.300 0.062 0.000 1.001 475 R CA -0.722 55.383 56.100 0.009 0.000 0.896 475 R CB 1.930 32.194 30.300 -0.060 0.000 1.218 475 R HN 0.763 nan 8.270 nan 0.000 0.462 476 E N 1.814 122.055 120.200 0.067 0.000 2.249 476 E HA 0.631 4.982 4.350 0.002 0.000 0.263 476 E C -0.264 176.304 176.600 -0.054 0.000 0.950 476 E CA -0.922 55.501 56.400 0.038 0.000 0.827 476 E CB 1.761 31.503 29.700 0.071 0.000 1.220 476 E HN 0.337 nan 8.360 nan 0.000 0.411 477 L N -0.260 120.930 121.223 -0.054 0.000 0.586 477 L HA -0.268 4.074 4.340 0.002 0.000 0.356 477 L C 0.650 177.602 176.870 0.137 0.000 0.969 477 L CA 0.706 55.523 54.840 -0.039 0.000 1.223 477 L CB -1.369 40.477 42.059 -0.354 0.000 0.020 477 L HN 1.006 nan 8.230 nan 0.000 0.091 478 G N 0.164 108.997 108.800 0.055 0.000 2.641 478 G HA2 -0.309 3.652 3.960 0.002 0.000 0.254 478 G HA3 -0.309 3.652 3.960 0.002 0.000 0.254 478 G C 0.391 175.489 174.900 0.331 0.000 1.315 478 G CA 0.961 46.212 45.100 0.251 0.000 0.907 478 G HN 1.134 nan 8.290 nan 0.000 0.572 479 E N -1.064 119.270 120.200 0.222 0.000 2.152 479 E HA -0.053 4.298 4.350 0.002 0.000 0.192 479 E C 2.246 178.645 176.600 -0.334 0.000 0.983 479 E CA 1.485 57.674 56.400 -0.353 0.000 0.818 479 E CB -0.139 29.379 29.700 -0.303 0.000 0.758 479 E HN 0.613 nan 8.360 nan 0.000 0.467 480 Y N 0.050 120.300 120.300 -0.084 0.000 2.256 480 Y HA -0.113 4.438 4.550 0.002 0.000 0.288 480 Y C 2.432 178.290 175.900 -0.071 0.000 1.155 480 Y CA 1.150 59.214 58.100 -0.060 0.000 1.203 480 Y CB -0.913 37.540 38.460 -0.012 0.000 0.980 480 Y HN 0.160 nan 8.280 nan 0.000 0.530 481 G N -0.062 108.828 108.800 0.151 0.000 2.501 481 G HA2 -0.197 3.765 3.960 0.002 0.000 0.220 481 G HA3 -0.197 3.765 3.960 0.002 0.000 0.220 481 G C 1.476 176.384 174.900 0.013 0.000 1.114 481 G CA 0.958 46.127 45.100 0.116 0.000 0.757 481 G HN 0.427 nan 8.290 nan 0.000 0.559 482 L N -0.723 120.385 121.223 -0.193 0.000 2.375 482 L HA 0.064 4.405 4.340 0.002 0.000 0.215 482 L C 2.925 179.640 176.870 -0.258 0.000 1.108 482 L CA 0.226 54.837 54.840 -0.382 0.000 0.830 482 L CB -0.334 41.090 42.059 -1.059 0.000 0.959 482 L HN 0.237 nan 8.230 nan 0.000 0.457 483 Q N 0.756 120.459 119.800 -0.162 0.000 2.045 483 Q HA -0.233 4.108 4.340 0.002 0.000 0.206 483 Q C 2.384 178.345 176.000 -0.065 0.000 0.991 483 Q CA 1.962 57.740 55.803 -0.041 0.000 0.851 483 Q CB -0.356 28.383 28.738 0.002 0.000 0.911 483 Q HN 0.553 nan 8.270 nan 0.000 0.418 484 A N -0.240 122.512 122.820 -0.113 0.000 2.172 484 A HA -0.131 4.190 4.320 0.002 0.000 0.216 484 A C 0.900 178.214 177.584 -0.451 0.000 1.154 484 A CA 0.920 52.791 52.037 -0.276 0.000 0.701 484 A CB -0.353 18.431 19.000 -0.361 0.000 0.789 484 A HN 0.427 nan 8.150 nan 0.000 0.465 485 Y N -0.500 119.759 120.300 -0.068 0.000 2.555 485 Y HA 0.220 4.772 4.550 0.002 0.000 0.259 485 Y C 0.396 176.290 175.900 -0.011 0.000 1.179 485 Y CA 0.038 58.110 58.100 -0.047 0.000 1.230 485 Y CB 0.472 38.889 38.460 -0.071 0.000 1.146 485 Y HN 0.058 nan 8.280 nan 0.000 0.526 486 T N 0.214 114.800 114.554 0.054 0.000 2.863 486 T HA 0.369 4.720 4.350 0.002 0.000 0.285 486 T C -1.020 173.678 174.700 -0.004 0.000 1.009 486 T CA -0.667 61.466 62.100 0.054 0.000 0.989 486 T CB 1.949 70.841 68.868 0.040 0.000 1.004 486 T HN -0.085 nan 8.240 nan 0.000 0.455 487 E N 2.224 122.440 120.200 0.027 0.000 2.155 487 E HA 0.479 4.831 4.350 0.002 0.000 0.264 487 E C -1.024 175.588 176.600 0.019 0.000 0.886 487 E CA -0.593 55.816 56.400 0.015 0.000 0.752 487 E CB 0.860 30.588 29.700 0.047 0.000 1.133 487 E HN 0.335 nan 8.360 nan 0.000 0.414 488 V N 5.231 125.139 119.914 -0.011 0.000 2.488 488 V HA 0.263 4.384 4.120 0.002 0.000 0.277 488 V C 0.281 176.387 176.094 0.021 0.000 1.046 488 V CA -0.308 62.004 62.300 0.019 0.000 0.986 488 V CB 0.940 32.762 31.823 -0.002 0.000 0.989 488 V HN 0.551 nan 8.190 nan 0.000 0.475 489 K N 3.261 123.681 120.400 0.035 0.000 2.394 489 K HA 0.457 4.778 4.320 0.002 0.000 0.260 489 K C -0.564 175.991 176.600 -0.075 0.000 0.967 489 K CA -0.367 55.911 56.287 -0.016 0.000 0.855 489 K CB 1.340 33.838 32.500 -0.003 0.000 1.101 489 K HN 0.721 nan 8.250 nan 0.000 0.433 490 T N 3.112 117.594 114.554 -0.120 0.000 2.771 490 T HA 0.257 4.608 4.350 0.002 0.000 0.291 490 T C -0.621 173.892 174.700 -0.311 0.000 0.954 490 T CA -0.471 61.507 62.100 -0.203 0.000 1.045 490 T CB 1.067 69.841 68.868 -0.157 0.000 0.917 490 T HN 0.280 nan 8.240 nan 0.000 0.484 491 V N 4.471 124.045 119.914 -0.566 0.000 2.350 491 V HA 0.385 4.506 4.120 0.002 0.000 0.285 491 V C 0.177 175.877 176.094 -0.657 0.000 1.014 491 V CA -0.752 61.149 62.300 -0.665 0.000 0.831 491 V CB 1.547 32.751 31.823 -1.032 0.000 1.000 491 V HN 0.941 nan 8.190 nan 0.000 0.433 492 T N 4.829 119.162 114.554 -0.367 0.000 2.788 492 T HA 0.544 4.895 4.350 0.002 0.000 0.296 492 T C -0.174 174.463 174.700 -0.104 0.000 1.009 492 T CA -0.314 61.634 62.100 -0.254 0.000 0.949 492 T CB 1.376 70.082 68.868 -0.270 0.000 0.946 492 T HN 0.320 nan 8.240 nan 0.000 0.453 493 V N 3.666 123.599 119.914 0.031 0.000 2.532 493 V HA 0.457 4.578 4.120 0.002 0.000 0.295 493 V C 0.367 176.668 176.094 0.346 0.000 1.041 493 V CA -1.107 61.300 62.300 0.179 0.000 0.926 493 V CB 1.784 33.756 31.823 0.249 0.000 0.992 493 V HN 0.739 nan 8.190 nan 0.000 0.457 494 K N 3.596 124.183 120.400 0.312 0.000 2.276 494 K HA 0.569 4.890 4.320 0.002 0.000 0.283 494 K C -0.669 176.009 176.600 0.130 0.000 1.044 494 K CA -0.365 56.093 56.287 0.285 0.000 0.944 494 K CB 1.224 33.855 32.500 0.220 0.000 1.012 494 K HN 0.649 nan 8.250 nan 0.000 0.472 495 V N 1.979 121.907 119.914 0.022 0.000 2.864 495 V HA 0.466 4.587 4.120 0.002 0.000 0.314 495 V C -2.128 173.931 176.094 -0.058 0.000 1.073 495 V CA -2.065 60.239 62.300 0.007 0.000 0.956 495 V CB 1.408 33.250 31.823 0.033 0.000 1.023 495 V HN 0.711 nan 8.190 nan 0.000 0.435 496 P HA -0.113 nan 4.420 nan 0.000 0.215 496 P C 0.106 177.365 177.300 -0.068 0.000 1.157 496 P CA 1.444 64.516 63.100 -0.047 0.000 0.874 496 P CB 0.130 31.811 31.700 -0.031 0.000 0.790 497 Q N -1.354 118.406 119.800 -0.066 0.000 2.418 497 Q HA 0.151 4.492 4.340 0.002 0.000 0.240 497 Q C -1.120 174.844 176.000 -0.061 0.000 0.859 497 Q CA -0.692 55.069 55.803 -0.070 0.000 0.916 497 Q CB 1.116 29.822 28.738 -0.053 0.000 1.448 497 Q HN -0.160 nan 8.270 nan 0.000 0.439 498 K N 3.662 124.022 120.400 -0.068 0.000 2.298 498 K HA 0.315 4.636 4.320 0.002 0.000 0.280 498 K C -1.010 175.573 176.600 -0.028 0.000 1.032 498 K CA 0.043 56.307 56.287 -0.038 0.000 0.958 498 K CB 0.698 33.185 32.500 -0.022 0.000 0.978 498 K HN 0.652 nan 8.250 nan 0.000 0.472 499 N N 1.136 119.823 118.700 -0.022 0.000 2.284 499 N HA 0.109 4.850 4.740 0.002 0.000 0.289 499 N C -0.785 174.718 175.510 -0.011 0.000 1.179 499 N CA -0.489 52.550 53.050 -0.019 0.000 0.774 499 N CB 2.040 40.511 38.487 -0.028 0.000 1.548 499 N HN 0.747 nan 8.380 nan 0.000 0.473 500 S N 0.000 115.696 115.700 -0.006 0.000 2.498 500 S HA 0.000 4.471 4.470 0.002 0.000 0.327 500 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 500 S CB 0.000 63.200 63.200 0.001 0.000 0.593 500 S HN 0.000 nan 8.310 nan 0.000 0.517