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 3inj_1_G 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 0.000 177.598 177.584 0.023 0.000 1.274 7 A CA 0.000 52.070 52.037 0.056 0.000 0.836 7 A CB 0.000 19.022 19.000 0.037 0.000 0.831 8 V N 2.990 122.869 119.914 -0.060 0.000 2.334 8 V HA 0.405 4.524 4.120 -0.002 0.000 0.267 8 V C -1.973 173.999 176.094 -0.204 0.000 1.040 8 V CA -1.090 61.037 62.300 -0.288 0.000 0.866 8 V CB 0.556 32.254 31.823 -0.208 0.000 1.019 8 V HN 0.776 nan 8.190 nan 0.000 0.468 9 P HA 0.156 nan 4.420 nan 0.000 0.266 9 P C -0.046 177.248 177.300 -0.010 0.000 1.193 9 P CA 0.027 63.080 63.100 -0.078 0.000 0.770 9 P CB 0.472 32.154 31.700 -0.031 0.000 0.836 10 A N 4.401 127.207 122.820 -0.023 0.000 2.488 10 A HA 0.406 4.725 4.320 -0.002 0.000 0.249 10 A C -1.926 175.570 177.584 -0.147 0.000 1.083 10 A CA -0.683 51.312 52.037 -0.070 0.000 0.768 10 A CB -1.053 17.907 19.000 -0.068 0.000 1.017 10 A HN 0.406 nan 8.150 nan 0.000 0.496 11 P HA 0.241 nan 4.420 nan 0.000 0.284 11 P C -0.763 176.299 177.300 -0.396 0.000 1.258 11 P CA -0.899 61.880 63.100 -0.535 0.000 0.824 11 P CB 0.671 31.590 31.700 -1.302 0.000 1.038 12 N N 1.366 119.895 118.700 -0.286 0.000 2.401 12 N HA 0.016 4.754 4.740 -0.002 0.000 0.255 12 N C 0.649 175.846 175.510 -0.522 0.000 1.110 12 N CA 0.235 53.114 53.050 -0.284 0.000 0.949 12 N CB 0.312 38.731 38.487 -0.113 0.000 1.110 12 N HN 0.251 nan 8.380 nan 0.000 0.490 13 Q N 2.006 121.369 119.800 -0.728 0.000 2.482 13 Q HA 0.004 4.343 4.340 -0.002 0.000 0.209 13 Q C -0.289 175.293 176.000 -0.696 0.000 0.961 13 Q CA 0.771 55.784 55.803 -1.317 0.000 0.945 13 Q CB 0.284 28.393 28.738 -1.050 0.000 1.012 13 Q HN 0.657 nan 8.270 nan 0.000 0.515 14 Q N 1.189 120.771 119.800 -0.363 0.000 3.484 14 Q HA 0.252 4.591 4.340 -0.002 0.000 0.255 14 Q C -2.499 173.429 176.000 -0.119 0.000 0.909 14 Q CA -1.341 54.354 55.803 -0.180 0.000 0.774 14 Q CB 1.400 30.054 28.738 -0.141 0.000 1.431 14 Q HN 0.110 nan 8.270 nan 0.000 0.423 15 P HA 0.005 nan 4.420 nan 0.000 0.271 15 P C -0.332 176.946 177.300 -0.038 0.000 1.218 15 P CA -0.011 63.087 63.100 -0.003 0.000 0.780 15 P CB 1.245 32.941 31.700 -0.007 0.000 0.901 16 E N 0.627 120.791 120.200 -0.060 0.000 2.349 16 E HA 0.285 4.634 4.350 -0.002 0.000 0.262 16 E C -0.800 175.524 176.600 -0.461 0.000 1.088 16 E CA -0.776 55.435 56.400 -0.315 0.000 0.899 16 E CB 0.848 30.261 29.700 -0.479 0.000 1.044 16 E HN 0.134 nan 8.360 nan 0.000 0.420 17 V N 4.748 124.362 119.914 -0.499 0.000 2.398 17 V HA 0.174 4.293 4.120 -0.002 0.000 0.286 17 V C -0.122 175.669 176.094 -0.504 0.000 1.026 17 V CA -0.166 61.907 62.300 -0.377 0.000 0.868 17 V CB 1.010 32.717 31.823 -0.192 0.000 0.982 17 V HN 0.715 nan 8.190 nan 0.000 0.443 18 F N 1.407 121.380 119.950 0.039 0.000 2.694 18 F HA 0.248 4.774 4.527 -0.002 0.000 0.292 18 F C 0.921 176.627 175.800 -0.156 0.000 1.121 18 F CA -0.043 57.949 58.000 -0.013 0.000 1.352 18 F CB 0.466 39.510 39.000 0.075 0.000 1.107 18 F HN 0.392 nan 8.300 nan 0.000 0.597 19 C N 2.032 121.305 119.300 -0.044 0.000 2.364 19 C HA 0.427 4.886 4.460 -0.002 0.000 0.324 19 C C 0.262 175.027 174.990 -0.374 0.000 1.234 19 C CA -0.907 57.822 59.018 -0.480 0.000 1.417 19 C CB 0.490 27.919 27.740 -0.517 0.000 2.101 19 C HN 0.530 nan 8.230 nan 0.000 0.466 20 N N 1.329 119.770 118.700 -0.433 0.000 2.381 20 N HA 0.086 4.825 4.740 -0.002 0.000 0.257 20 N C -0.491 174.933 175.510 -0.144 0.000 1.409 20 N CA -0.218 52.696 53.050 -0.227 0.000 0.836 20 N CB 0.161 38.534 38.487 -0.190 0.000 1.384 20 N HN 0.805 nan 8.380 nan 0.000 0.490 21 Q N -0.109 119.631 119.800 -0.101 0.000 3.156 21 Q HA 0.583 4.922 4.340 -0.002 0.000 0.301 21 Q C -0.625 175.671 176.000 0.495 0.000 1.026 21 Q CA -0.937 54.981 55.803 0.191 0.000 0.827 21 Q CB 1.908 30.794 28.738 0.247 0.000 1.490 21 Q HN 0.140 nan 8.270 nan 0.000 0.492 22 I N 1.292 122.148 120.570 0.478 0.000 2.395 22 I HA 0.163 4.332 4.170 -0.002 0.000 0.289 22 I C -0.815 175.582 176.117 0.466 0.000 1.023 22 I CA -0.079 61.467 61.300 0.409 0.000 1.350 22 I CB 0.477 38.610 38.000 0.223 0.000 1.409 22 I HN 0.355 nan 8.210 nan 0.000 0.507 23 F N 8.499 128.504 119.950 0.091 0.000 2.334 23 F HA 0.610 5.136 4.527 -0.002 0.000 0.367 23 F C -0.539 175.146 175.800 -0.191 0.000 1.115 23 F CA -0.464 57.367 58.000 -0.281 0.000 1.116 23 F CB 0.310 38.977 39.000 -0.554 0.000 1.230 23 F HN 0.179 nan 8.300 nan 0.000 0.484 24 I N 5.459 125.712 120.570 -0.529 0.000 2.569 24 I HA 0.245 4.414 4.170 -0.002 0.000 0.290 24 I C -0.286 175.543 176.117 -0.481 0.000 1.088 24 I CA -1.060 59.952 61.300 -0.480 0.000 1.047 24 I CB 1.799 39.495 38.000 -0.506 0.000 1.237 24 I HN 0.458 nan 8.210 nan 0.000 0.421 25 N N 4.601 123.041 118.700 -0.434 0.000 2.735 25 N HA -0.249 4.490 4.740 -0.002 0.000 0.248 25 N C -0.078 175.181 175.510 -0.418 0.000 1.083 25 N CA 1.189 54.050 53.050 -0.314 0.000 0.703 25 N CB -1.129 37.265 38.487 -0.155 0.000 1.005 25 N HN 0.946 nan 8.380 nan 0.000 0.550 26 N N -1.562 116.655 118.700 -0.805 0.000 2.725 26 N HA -0.220 4.519 4.740 -0.002 0.000 0.249 26 N C -1.113 174.025 175.510 -0.619 0.000 1.103 26 N CA 1.023 53.625 53.050 -0.747 0.000 0.707 26 N CB -0.205 38.163 38.487 -0.198 0.000 1.043 26 N HN 0.442 nan 8.380 nan 0.000 0.553 27 E N -0.632 119.100 120.200 -0.780 0.000 2.367 27 E HA 0.299 4.648 4.350 -0.002 0.000 0.273 27 E C -0.855 175.500 176.600 -0.407 0.000 0.903 27 E CA -0.464 55.671 56.400 -0.442 0.000 0.764 27 E CB 0.899 30.448 29.700 -0.250 0.000 1.252 27 E HN 0.138 nan 8.360 nan 0.000 0.446 28 W N 1.677 122.961 121.300 -0.026 0.000 2.390 28 W HA 0.309 4.968 4.660 -0.002 0.000 0.312 28 W C 0.639 177.097 176.519 -0.100 0.000 1.123 28 W CA -0.327 57.065 57.345 0.079 0.000 1.202 28 W CB 0.839 30.363 29.460 0.106 0.000 1.251 28 W HN 0.211 nan 8.180 nan 0.000 0.511 29 H N 1.965 121.204 119.070 0.282 0.000 2.572 29 H HA 0.187 4.742 4.556 -0.002 0.000 0.359 29 H C -0.537 174.884 175.328 0.155 0.000 1.134 29 H CA -1.067 55.075 56.048 0.157 0.000 1.187 29 H CB 1.839 31.648 29.762 0.078 0.000 1.597 29 H HN 0.226 nan 8.280 nan 0.000 0.524 30 D N 0.828 121.352 120.400 0.207 0.000 2.361 30 D HA 0.200 4.839 4.640 -0.002 0.000 0.239 30 D C 0.449 176.835 176.300 0.144 0.000 1.200 30 D CA -0.240 53.846 54.000 0.144 0.000 0.915 30 D CB 0.790 41.646 40.800 0.093 0.000 1.170 30 D HN 0.620 nan 8.370 nan 0.000 0.444 31 A N 0.511 123.394 122.820 0.104 0.000 2.466 31 A HA 0.094 4.413 4.320 -0.002 0.000 0.238 31 A C 1.537 179.165 177.584 0.073 0.000 1.074 31 A CA -0.452 51.633 52.037 0.081 0.000 0.774 31 A CB 0.272 19.311 19.000 0.065 0.000 1.015 31 A HN 0.401 nan 8.150 nan 0.000 0.498 32 V N 2.001 121.950 119.914 0.058 0.000 2.490 32 V HA -0.222 3.897 4.120 -0.002 0.000 0.250 32 V C 2.679 178.802 176.094 0.048 0.000 1.061 32 V CA 2.681 65.012 62.300 0.052 0.000 1.064 32 V CB -0.793 31.053 31.823 0.039 0.000 0.670 32 V HN 1.121 nan 8.190 nan 0.000 0.461 33 S N -1.067 114.661 115.700 0.046 0.000 2.527 33 S HA -0.081 4.388 4.470 -0.002 0.000 0.222 33 S C 1.285 175.914 174.600 0.049 0.000 0.985 33 S CA 0.164 58.392 58.200 0.046 0.000 0.921 33 S CB -0.054 63.175 63.200 0.047 0.000 0.772 33 S HN 0.517 nan 8.310 nan 0.000 0.529 34 R N -0.196 120.335 120.500 0.053 0.000 3.954 34 R HA -0.100 4.239 4.340 -0.002 0.000 0.422 34 R C -0.729 175.603 176.300 0.054 0.000 1.091 34 R CA 1.124 57.255 56.100 0.051 0.000 1.168 34 R CB -2.410 27.916 30.300 0.044 0.000 1.752 34 R HN 0.569 nan 8.270 nan 0.000 0.547 35 K N 1.334 121.772 120.400 0.064 0.000 2.237 35 K HA 0.299 4.618 4.320 -0.002 0.000 0.270 35 K C 0.881 177.536 176.600 0.091 0.000 1.015 35 K CA 0.542 56.879 56.287 0.082 0.000 0.949 35 K CB 0.865 33.425 32.500 0.099 0.000 0.976 35 K HN 0.269 nan 8.250 nan 0.000 0.472 36 T N -1.051 113.565 114.554 0.103 0.000 2.901 36 T HA 0.706 5.054 4.350 -0.002 0.000 0.293 36 T C -0.910 173.905 174.700 0.192 0.000 1.084 36 T CA -1.029 61.118 62.100 0.079 0.000 1.008 36 T CB 0.766 69.619 68.868 -0.025 0.000 1.170 36 T HN 0.461 nan 8.240 nan 0.000 0.509 37 F N -0.742 119.261 119.950 0.088 0.000 2.576 37 F HA 0.859 5.385 4.527 -0.002 0.000 0.313 37 F C -3.096 172.763 175.800 0.098 0.000 1.078 37 F CA -2.982 55.105 58.000 0.146 0.000 0.921 37 F CB 1.416 40.597 39.000 0.303 0.000 1.232 37 F HN 0.403 nan 8.300 nan 0.000 0.459 38 P HA 0.156 nan 4.420 nan 0.000 0.279 38 P C -0.765 176.628 177.300 0.155 0.000 1.239 38 P CA -0.049 63.092 63.100 0.067 0.000 0.789 38 P CB 1.829 33.582 31.700 0.088 0.000 0.933 39 T N 1.806 116.381 114.554 0.036 0.000 2.859 39 T HA 0.429 4.777 4.350 -0.002 0.000 0.281 39 T C -0.616 174.110 174.700 0.044 0.000 1.005 39 T CA -0.525 61.633 62.100 0.097 0.000 1.025 39 T CB 0.472 69.385 68.868 0.075 0.000 0.977 39 T HN 0.078 nan 8.240 nan 0.000 0.458 40 V N 5.315 125.258 119.914 0.048 0.000 2.581 40 V HA 0.429 4.548 4.120 -0.002 0.000 0.303 40 V C 0.407 176.501 176.094 0.000 0.000 1.041 40 V CA -1.153 61.161 62.300 0.024 0.000 0.907 40 V CB 1.755 33.607 31.823 0.049 0.000 0.994 40 V HN 0.958 nan 8.190 nan 0.000 0.442 41 N N 5.723 124.408 118.700 -0.024 0.000 2.405 41 N HA 0.174 4.913 4.740 -0.002 0.000 0.260 41 N C -1.478 173.973 175.510 -0.097 0.000 1.152 41 N CA -1.375 51.647 53.050 -0.046 0.000 0.948 41 N CB 1.335 39.802 38.487 -0.034 0.000 1.111 41 N HN 0.418 nan 8.380 nan 0.000 0.485 42 P HA -0.086 nan 4.420 nan 0.000 0.222 42 P C 0.634 177.683 177.300 -0.418 0.000 1.147 42 P CA 0.950 63.943 63.100 -0.179 0.000 0.790 42 P CB 0.331 31.961 31.700 -0.117 0.000 0.780 43 S N -0.724 114.826 115.700 -0.250 0.000 2.461 43 S HA -0.033 4.435 4.470 -0.002 0.000 0.228 43 S C 1.754 176.337 174.600 -0.027 0.000 1.005 43 S CA 1.748 59.887 58.200 -0.102 0.000 0.942 43 S CB -0.531 62.712 63.200 0.072 0.000 0.776 43 S HN 0.453 nan 8.310 nan 0.000 0.514 44 T N -3.590 110.881 114.554 -0.137 0.000 2.986 44 T HA 0.425 4.774 4.350 -0.002 0.000 0.264 44 T C 1.360 175.934 174.700 -0.210 0.000 0.964 44 T CA 0.774 62.801 62.100 -0.122 0.000 0.895 44 T CB 0.344 69.174 68.868 -0.063 0.000 1.163 44 T HN 0.431 nan 8.240 nan 0.000 0.517 45 G N 1.111 109.728 108.800 -0.305 0.000 2.153 45 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.252 45 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.252 45 G C -0.206 174.626 174.900 -0.113 0.000 0.994 45 G CA 0.387 45.315 45.100 -0.287 0.000 0.698 45 G HN 0.733 nan 8.290 nan 0.000 0.521 46 E N -0.629 119.518 120.200 -0.088 0.000 2.242 46 E HA 0.604 4.953 4.350 -0.002 0.000 0.275 46 E C 0.566 177.147 176.600 -0.032 0.000 1.002 46 E CA -0.647 55.723 56.400 -0.050 0.000 0.841 46 E CB 1.551 31.222 29.700 -0.048 0.000 1.109 46 E HN 0.171 nan 8.360 nan 0.000 0.394 47 V N 5.595 125.497 119.914 -0.020 0.000 2.585 47 V HA -0.000 4.119 4.120 -0.002 0.000 0.296 47 V C 1.376 177.453 176.094 -0.027 0.000 1.035 47 V CA 0.562 62.853 62.300 -0.014 0.000 1.084 47 V CB 0.540 32.358 31.823 -0.008 0.000 0.953 47 V HN 0.728 nan 8.190 nan 0.000 0.483 48 I N 4.008 124.561 120.570 -0.030 0.000 2.429 48 I HA 0.074 4.243 4.170 -0.002 0.000 0.247 48 I C 0.918 176.998 176.117 -0.062 0.000 1.099 48 I CA 1.160 62.433 61.300 -0.044 0.000 1.422 48 I CB 0.340 38.316 38.000 -0.040 0.000 1.112 48 I HN 0.872 nan 8.210 nan 0.000 0.430 49 C N -2.160 117.098 119.300 -0.069 0.000 3.167 49 C HA 0.384 4.843 4.460 -0.002 0.000 0.348 49 C C -1.344 173.575 174.990 -0.118 0.000 1.394 49 C CA -1.210 57.754 59.018 -0.091 0.000 1.204 49 C CB 1.112 28.786 27.740 -0.109 0.000 1.467 49 C HN 0.104 nan 8.230 nan 0.000 0.446 50 Q N 0.581 120.301 119.800 -0.133 0.000 2.259 50 Q HA 0.741 5.080 4.340 -0.002 0.000 0.246 50 Q C -0.491 175.338 176.000 -0.286 0.000 0.920 50 Q CA -0.205 55.487 55.803 -0.185 0.000 0.895 50 Q CB 1.725 30.392 28.738 -0.118 0.000 1.220 50 Q HN 0.746 nan 8.270 nan 0.000 0.439 51 V N 0.655 120.262 119.914 -0.512 0.000 2.789 51 V HA 0.558 4.676 4.120 -0.002 0.000 0.311 51 V C -0.378 175.443 176.094 -0.454 0.000 1.073 51 V CA -1.270 60.685 62.300 -0.574 0.000 0.921 51 V CB 1.916 33.176 31.823 -0.939 0.000 1.009 51 V HN 0.891 nan 8.190 nan 0.000 0.426 52 A N 2.585 125.311 122.820 -0.156 0.000 2.546 52 A HA 0.234 4.553 4.320 -0.002 0.000 0.243 52 A C 0.360 178.018 177.584 0.123 0.000 1.063 52 A CA 0.197 52.237 52.037 0.004 0.000 0.757 52 A CB -0.015 19.031 19.000 0.077 0.000 0.991 52 A HN 0.875 nan 8.150 nan 0.000 0.503 53 E N 2.753 123.049 120.200 0.161 0.000 1.986 53 E HA 0.336 4.685 4.350 -0.002 0.000 0.264 53 E C 0.530 177.122 176.600 -0.013 0.000 1.023 53 E CA -0.304 56.179 56.400 0.138 0.000 0.834 53 E CB 0.290 30.034 29.700 0.073 0.000 1.111 53 E HN 0.802 nan 8.360 nan 0.000 0.417 54 G N 3.633 112.429 108.800 -0.007 0.000 2.406 54 G HA2 0.040 3.999 3.960 -0.002 0.000 0.251 54 G HA3 0.040 3.999 3.960 -0.002 0.000 0.251 54 G C -0.257 174.600 174.900 -0.072 0.000 1.271 54 G CA -0.228 44.863 45.100 -0.015 0.000 0.859 54 G HN 0.533 nan 8.290 nan 0.000 0.540 55 D N 0.185 120.568 120.400 -0.029 0.000 2.758 55 D HA 0.220 4.859 4.640 -0.002 0.000 0.262 55 D C 1.445 177.751 176.300 0.009 0.000 1.113 55 D CA -0.830 53.159 54.000 -0.018 0.000 1.114 55 D CB 1.574 42.372 40.800 -0.004 0.000 1.363 55 D HN 0.270 nan 8.370 nan 0.000 0.617 56 K N 0.266 120.680 120.400 0.023 0.000 2.034 56 K HA -0.192 4.127 4.320 -0.002 0.000 0.214 56 K C 1.514 178.139 176.600 0.041 0.000 1.051 56 K CA 1.783 58.093 56.287 0.039 0.000 0.931 56 K CB 0.011 32.534 32.500 0.037 0.000 0.715 56 K HN 0.339 nan 8.250 nan 0.000 0.446 57 E N 0.204 120.422 120.200 0.030 0.000 2.153 57 E HA -0.179 4.170 4.350 -0.002 0.000 0.194 57 E C 1.669 178.277 176.600 0.013 0.000 0.988 57 E CA 1.301 57.717 56.400 0.026 0.000 0.811 57 E CB -0.012 29.701 29.700 0.023 0.000 0.746 57 E HN 0.472 nan 8.360 nan 0.000 0.466 58 D N 0.386 120.790 120.400 0.006 0.000 2.149 58 D HA -0.096 4.543 4.640 -0.002 0.000 0.201 58 D C 2.104 178.388 176.300 -0.027 0.000 0.972 58 D CA 0.720 54.711 54.000 -0.015 0.000 0.835 58 D CB 0.077 40.877 40.800 -0.001 0.000 0.966 58 D HN 0.051 nan 8.370 nan 0.000 0.476 59 V N 2.072 121.984 119.914 -0.003 0.000 2.407 59 V HA -0.200 3.918 4.120 -0.002 0.000 0.248 59 V C 1.907 177.988 176.094 -0.022 0.000 1.055 59 V CA 1.624 63.919 62.300 -0.010 0.000 1.049 59 V CB -0.360 31.478 31.823 0.026 0.000 0.662 59 V HN 0.031 nan 8.190 nan 0.000 0.455 60 D N 0.084 120.506 120.400 0.037 0.000 2.117 60 D HA -0.154 4.485 4.640 -0.002 0.000 0.197 60 D C 2.239 178.540 176.300 0.001 0.000 0.987 60 D CA 1.205 55.250 54.000 0.075 0.000 0.829 60 D CB -0.185 40.675 40.800 0.101 0.000 0.961 60 D HN 0.423 nan 8.370 nan 0.000 0.460 61 K N 0.670 121.049 120.400 -0.035 0.000 2.026 61 K HA -0.058 4.260 4.320 -0.002 0.000 0.208 61 K C 2.167 178.698 176.600 -0.115 0.000 1.048 61 K CA 1.212 57.450 56.287 -0.081 0.000 0.929 61 K CB -0.102 32.321 32.500 -0.128 0.000 0.713 61 K HN 0.025 nan 8.250 nan 0.000 0.439 62 A N 0.970 123.716 122.820 -0.123 0.000 1.877 62 A HA -0.131 4.188 4.320 -0.002 0.000 0.216 62 A C 2.388 179.893 177.584 -0.133 0.000 1.186 62 A CA 1.512 53.468 52.037 -0.134 0.000 0.620 62 A CB -0.708 18.228 19.000 -0.107 0.000 0.822 62 A HN 0.077 nan 8.150 nan 0.000 0.443 63 V N 0.060 119.876 119.914 -0.165 0.000 2.343 63 V HA -0.268 3.851 4.120 -0.002 0.000 0.247 63 V C 2.453 178.473 176.094 -0.123 0.000 1.051 63 V CA 2.334 64.500 62.300 -0.224 0.000 1.036 63 V CB -0.691 30.808 31.823 -0.540 0.000 0.654 63 V HN 0.537 nan 8.190 nan 0.000 0.451 64 K N 0.163 120.520 120.400 -0.072 0.000 2.063 64 K HA -0.189 4.130 4.320 -0.002 0.000 0.208 64 K C 2.304 178.888 176.600 -0.027 0.000 1.048 64 K CA 1.616 57.890 56.287 -0.022 0.000 0.928 64 K CB -0.438 32.059 32.500 -0.005 0.000 0.713 64 K HN 0.486 nan 8.250 nan 0.000 0.442 65 A N 1.305 124.090 122.820 -0.058 0.000 1.902 65 A HA -0.120 4.198 4.320 -0.002 0.000 0.217 65 A C 2.349 179.907 177.584 -0.042 0.000 1.181 65 A CA 1.841 53.841 52.037 -0.062 0.000 0.623 65 A CB -0.703 18.230 19.000 -0.112 0.000 0.818 65 A HN 0.353 nan 8.150 nan 0.000 0.443 66 A N -0.238 122.547 122.820 -0.057 0.000 1.902 66 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 66 A C 2.189 179.796 177.584 0.038 0.000 1.181 66 A CA 2.118 54.134 52.037 -0.036 0.000 0.623 66 A CB -0.463 18.491 19.000 -0.077 0.000 0.818 66 A HN 0.499 nan 8.150 nan 0.000 0.443 67 R N -0.077 120.443 120.500 0.032 0.000 2.080 67 R HA -0.085 4.254 4.340 -0.002 0.000 0.236 67 R C 2.282 178.665 176.300 0.139 0.000 1.137 67 R CA 1.978 58.137 56.100 0.098 0.000 0.943 67 R CB -0.782 29.557 30.300 0.066 0.000 0.846 67 R HN 0.407 nan 8.270 nan 0.000 0.431 68 A N 0.251 123.122 122.820 0.084 0.000 1.917 68 A HA -0.170 4.149 4.320 -0.002 0.000 0.219 68 A C 2.353 180.001 177.584 0.107 0.000 1.182 68 A CA 2.055 54.139 52.037 0.078 0.000 0.633 68 A CB -1.151 17.874 19.000 0.041 0.000 0.819 68 A HN 0.540 nan 8.150 nan 0.000 0.448 69 A N -2.385 120.505 122.820 0.116 0.000 2.067 69 A HA 0.069 4.388 4.320 -0.002 0.000 0.219 69 A C 1.777 179.531 177.584 0.284 0.000 1.158 69 A CA 1.338 53.466 52.037 0.152 0.000 0.661 69 A CB -0.502 18.545 19.000 0.078 0.000 0.801 69 A HN 0.618 nan 8.150 nan 0.000 0.452 70 F N 0.209 120.236 119.950 0.127 0.000 2.727 70 F HA 0.212 4.738 4.527 -0.002 0.000 0.302 70 F C 0.637 176.508 175.800 0.118 0.000 1.097 70 F CA -0.290 57.809 58.000 0.166 0.000 1.330 70 F CB 0.144 39.227 39.000 0.138 0.000 1.084 70 F HN 0.080 nan 8.300 nan 0.000 0.578 71 Q N 1.696 121.553 119.800 0.094 0.000 2.315 71 Q HA -0.002 4.337 4.340 -0.002 0.000 0.289 71 Q C -0.135 175.818 176.000 -0.079 0.000 1.044 71 Q CA -0.027 55.783 55.803 0.012 0.000 0.920 71 Q CB 0.481 29.246 28.738 0.045 0.000 1.214 71 Q HN 0.228 nan 8.270 nan 0.000 0.392 72 L N 1.876 123.037 121.223 -0.102 0.000 2.615 72 L HA 0.059 4.398 4.340 -0.002 0.000 0.284 72 L C 1.326 178.163 176.870 -0.054 0.000 1.237 72 L CA 2.335 57.113 54.840 -0.103 0.000 0.905 72 L CB -0.041 41.976 42.059 -0.069 0.000 1.149 72 L HN 0.929 nan 8.230 nan 0.000 0.499 73 G N 1.917 110.685 108.800 -0.055 0.000 2.195 73 G HA2 -0.273 3.685 3.960 -0.002 0.000 0.246 73 G HA3 -0.273 3.685 3.960 -0.002 0.000 0.246 73 G C 0.351 175.247 174.900 -0.005 0.000 0.984 73 G CA 0.358 45.442 45.100 -0.026 0.000 0.633 73 G HN 1.125 nan 8.290 nan 0.000 0.525 74 S N 0.577 116.280 115.700 0.005 0.000 2.593 74 S HA 0.547 5.016 4.470 -0.002 0.000 0.269 74 S C -0.650 173.994 174.600 0.074 0.000 1.334 74 S CA -0.289 57.942 58.200 0.052 0.000 1.015 74 S CB 1.817 65.070 63.200 0.090 0.000 0.912 74 S HN 0.015 nan 8.310 nan 0.000 0.541 75 P HA -0.115 nan 4.420 nan 0.000 0.216 75 P C 1.250 178.668 177.300 0.198 0.000 1.150 75 P CA 1.224 64.398 63.100 0.124 0.000 0.843 75 P CB -0.095 31.687 31.700 0.137 0.000 0.787 76 W N 0.178 121.506 121.300 0.047 0.000 2.418 76 W HA -0.122 4.537 4.660 -0.002 0.000 0.292 76 W C 1.739 178.287 176.519 0.049 0.000 1.213 76 W CA 0.625 58.018 57.345 0.079 0.000 1.283 76 W CB -0.128 29.405 29.460 0.123 0.000 1.119 76 W HN -0.164 nan 8.180 nan 0.000 0.542 77 R N 0.503 120.999 120.500 -0.007 0.000 2.075 77 R HA -0.076 4.263 4.340 -0.002 0.000 0.232 77 R C 2.097 178.301 176.300 -0.159 0.000 1.126 77 R CA 1.194 57.188 56.100 -0.177 0.000 0.963 77 R CB -0.823 29.366 30.300 -0.184 0.000 0.858 77 R HN 0.313 nan 8.270 nan 0.000 0.435 78 R N -0.162 120.287 120.500 -0.086 0.000 2.200 78 R HA 0.136 4.475 4.340 -0.002 0.000 0.208 78 R C 1.178 177.428 176.300 -0.084 0.000 1.033 78 R CA -0.142 55.914 56.100 -0.073 0.000 1.000 78 R CB -0.088 30.188 30.300 -0.040 0.000 0.906 78 R HN 0.138 nan 8.270 nan 0.000 0.462 79 M N 2.254 121.797 119.600 -0.095 0.000 2.251 79 M HA -0.055 4.424 4.480 -0.002 0.000 0.343 79 M C -0.707 175.533 176.300 -0.101 0.000 1.245 79 M CA 0.394 55.644 55.300 -0.084 0.000 1.061 79 M CB 0.532 33.105 32.600 -0.045 0.000 1.723 79 M HN -0.056 nan 8.290 nan 0.000 0.449 80 D N 3.957 124.325 120.400 -0.053 0.000 2.443 80 D HA 0.072 4.711 4.640 -0.002 0.000 0.239 80 D C 0.844 177.131 176.300 -0.020 0.000 1.136 80 D CA 0.536 54.519 54.000 -0.028 0.000 0.879 80 D CB 1.037 41.837 40.800 -0.000 0.000 1.195 80 D HN 0.769 nan 8.370 nan 0.000 0.443 81 A N 2.411 125.212 122.820 -0.032 0.000 1.908 81 A HA -0.230 4.089 4.320 -0.002 0.000 0.218 81 A C 2.122 179.715 177.584 0.015 0.000 1.181 81 A CA 2.264 54.286 52.037 -0.026 0.000 0.627 81 A CB -0.630 18.374 19.000 0.007 0.000 0.818 81 A HN 0.603 nan 8.150 nan 0.000 0.445 82 S N -1.228 114.493 115.700 0.035 0.000 2.419 82 S HA -0.245 4.224 4.470 -0.002 0.000 0.233 82 S C 1.824 176.460 174.600 0.059 0.000 1.016 82 S CA 1.602 59.828 58.200 0.044 0.000 0.974 82 S CB -0.686 62.539 63.200 0.042 0.000 0.786 82 S HN 0.744 nan 8.310 nan 0.000 0.492 83 H N 1.718 120.773 119.070 -0.026 0.000 2.395 83 H HA 0.217 4.772 4.556 -0.002 0.000 0.299 83 H C 2.304 177.624 175.328 -0.014 0.000 1.070 83 H CA 1.443 57.476 56.048 -0.026 0.000 1.356 83 H CB -0.081 29.660 29.762 -0.035 0.000 1.401 83 H HN 0.345 nan 8.280 nan 0.000 0.524 84 R N -0.639 119.858 120.500 -0.003 0.000 2.105 84 R HA -0.097 4.242 4.340 -0.002 0.000 0.239 84 R C 2.501 178.835 176.300 0.056 0.000 1.135 84 R CA 1.080 57.202 56.100 0.037 0.000 0.967 84 R CB -0.520 29.771 30.300 -0.014 0.000 0.861 84 R HN 0.427 nan 8.270 nan 0.000 0.442 85 G N 1.207 110.023 108.800 0.026 0.000 2.418 85 G HA2 -0.236 3.722 3.960 -0.002 0.000 0.217 85 G HA3 -0.236 3.722 3.960 -0.002 0.000 0.217 85 G C 1.423 176.314 174.900 -0.016 0.000 1.158 85 G CA 0.213 45.334 45.100 0.035 0.000 0.771 85 G HN 0.122 nan 8.290 nan 0.000 0.545 86 R N 0.282 120.720 120.500 -0.103 0.000 2.091 86 R HA 0.058 4.396 4.340 -0.002 0.000 0.238 86 R C 2.634 178.813 176.300 -0.201 0.000 1.136 86 R CA 0.618 56.622 56.100 -0.159 0.000 0.959 86 R CB -1.186 28.969 30.300 -0.241 0.000 0.856 86 R HN 0.401 nan 8.270 nan 0.000 0.437 87 L N 0.411 121.437 121.223 -0.329 0.000 2.083 87 L HA -0.140 4.198 4.340 -0.002 0.000 0.209 87 L C 2.461 179.294 176.870 -0.061 0.000 1.083 87 L CA 1.014 55.590 54.840 -0.440 0.000 0.752 87 L CB -0.431 41.068 42.059 -0.933 0.000 0.899 87 L HN 0.119 nan 8.230 nan 0.000 0.433 88 L N -0.506 120.818 121.223 0.168 0.000 2.093 88 L HA -0.185 4.153 4.340 -0.002 0.000 0.208 88 L C 2.365 179.343 176.870 0.180 0.000 1.085 88 L CA 0.902 55.927 54.840 0.308 0.000 0.755 88 L CB -0.543 41.682 42.059 0.276 0.000 0.904 88 L HN 0.341 nan 8.230 nan 0.000 0.435 89 N N -0.013 118.744 118.700 0.096 0.000 2.166 89 N HA -0.200 4.539 4.740 -0.002 0.000 0.186 89 N C 1.962 177.511 175.510 0.064 0.000 1.019 89 N CA 0.969 54.060 53.050 0.068 0.000 0.856 89 N CB -0.181 38.325 38.487 0.032 0.000 0.993 89 N HN 0.162 nan 8.380 nan 0.000 0.426 90 R N 1.353 121.879 120.500 0.043 0.000 2.075 90 R HA -0.002 4.337 4.340 -0.002 0.000 0.232 90 R C 2.052 178.411 176.300 0.099 0.000 1.126 90 R CA 0.787 56.913 56.100 0.042 0.000 0.963 90 R CB -1.020 29.271 30.300 -0.015 0.000 0.858 90 R HN 0.161 nan 8.270 nan 0.000 0.435 91 L N 0.326 121.653 121.223 0.174 0.000 2.042 91 L HA -0.003 4.336 4.340 -0.002 0.000 0.210 91 L C 2.099 179.050 176.870 0.135 0.000 1.076 91 L CA 2.297 57.256 54.840 0.199 0.000 0.749 91 L CB -1.066 41.165 42.059 0.286 0.000 0.893 91 L HN 0.272 nan 8.230 nan 0.000 0.432 92 A N -0.918 121.979 122.820 0.127 0.000 1.902 92 A HA -0.224 4.095 4.320 -0.002 0.000 0.217 92 A C 2.001 179.637 177.584 0.088 0.000 1.181 92 A CA 1.849 53.949 52.037 0.105 0.000 0.623 92 A CB -0.871 18.191 19.000 0.102 0.000 0.818 92 A HN 0.520 nan 8.150 nan 0.000 0.443 93 D N 0.074 120.523 120.400 0.080 0.000 2.123 93 D HA -0.128 4.511 4.640 -0.002 0.000 0.196 93 D C 1.914 178.261 176.300 0.079 0.000 0.992 93 D CA 1.059 55.101 54.000 0.070 0.000 0.833 93 D CB -0.315 40.520 40.800 0.057 0.000 0.954 93 D HN 0.469 nan 8.370 nan 0.000 0.455 94 L N 0.165 121.440 121.223 0.088 0.000 2.056 94 L HA -0.087 4.252 4.340 -0.002 0.000 0.207 94 L C 2.487 179.433 176.870 0.128 0.000 1.078 94 L CA 0.595 55.493 54.840 0.097 0.000 0.749 94 L CB -0.260 41.852 42.059 0.088 0.000 0.901 94 L HN 0.026 nan 8.230 nan 0.000 0.433 95 I N -0.055 120.591 120.570 0.127 0.000 2.179 95 I HA -0.313 3.856 4.170 -0.002 0.000 0.242 95 I C 2.620 178.810 176.117 0.121 0.000 1.088 95 I CA 1.422 62.809 61.300 0.144 0.000 1.357 95 I CB -0.237 37.834 38.000 0.118 0.000 1.051 95 I HN 0.329 nan 8.210 nan 0.000 0.409 96 E N 1.238 121.491 120.200 0.088 0.000 2.085 96 E HA -0.301 4.048 4.350 -0.002 0.000 0.194 96 E C 2.385 179.043 176.600 0.095 0.000 0.994 96 E CA 1.289 57.729 56.400 0.067 0.000 0.801 96 E CB -0.076 29.656 29.700 0.053 0.000 0.743 96 E HN 0.266 nan 8.360 nan 0.000 0.453 97 R N 0.268 120.832 120.500 0.107 0.000 2.091 97 R HA -0.154 4.185 4.340 -0.002 0.000 0.238 97 R C 0.525 176.916 176.300 0.151 0.000 1.136 97 R CA 1.897 58.067 56.100 0.116 0.000 0.959 97 R CB -0.026 30.336 30.300 0.103 0.000 0.856 97 R HN 0.147 nan 8.270 nan 0.000 0.437 98 D N -0.295 120.219 120.400 0.190 0.000 2.395 98 D HA 0.022 4.661 4.640 -0.002 0.000 0.226 98 D C 1.146 177.601 176.300 0.258 0.000 1.146 98 D CA -0.010 54.142 54.000 0.253 0.000 0.830 98 D CB 0.192 41.214 40.800 0.370 0.000 0.958 98 D HN 0.248 nan 8.370 nan 0.000 0.501 99 R N 0.337 120.956 120.500 0.198 0.000 2.080 99 R HA -0.129 4.210 4.340 -0.002 0.000 0.236 99 R C 1.522 177.990 176.300 0.280 0.000 1.137 99 R CA 1.625 57.814 56.100 0.148 0.000 0.943 99 R CB -0.074 30.237 30.300 0.018 0.000 0.846 99 R HN -0.012 nan 8.270 nan 0.000 0.431 100 T N 0.063 114.863 114.554 0.410 0.000 2.746 100 T HA -0.210 4.139 4.350 -0.002 0.000 0.267 100 T C 1.351 176.284 174.700 0.389 0.000 1.039 100 T CA 1.602 63.993 62.100 0.485 0.000 1.142 100 T CB -0.469 68.615 68.868 0.360 0.000 0.866 100 T HN 0.404 nan 8.240 nan 0.000 0.444 101 Y N 1.644 122.053 120.300 0.181 0.000 2.133 101 Y HA -0.007 4.542 4.550 -0.002 0.000 0.287 101 Y C 2.021 177.968 175.900 0.079 0.000 1.134 101 Y CA 0.994 59.150 58.100 0.092 0.000 1.133 101 Y CB -0.607 37.852 38.460 -0.002 0.000 0.987 101 Y HN 0.097 nan 8.280 nan 0.000 0.502 102 L N -0.105 121.082 121.223 -0.061 0.000 2.046 102 L HA -0.230 4.109 4.340 -0.002 0.000 0.208 102 L C 2.785 179.623 176.870 -0.053 0.000 1.077 102 L CA 1.259 56.015 54.840 -0.141 0.000 0.747 102 L CB -0.962 41.135 42.059 0.065 0.000 0.896 102 L HN 0.386 nan 8.230 nan 0.000 0.432 103 A N -0.201 122.674 122.820 0.092 0.000 1.933 103 A HA -0.184 4.135 4.320 -0.002 0.000 0.218 103 A C 2.475 180.212 177.584 0.255 0.000 1.175 103 A CA 1.799 53.920 52.037 0.139 0.000 0.628 103 A CB -0.619 18.488 19.000 0.179 0.000 0.814 103 A HN 0.433 nan 8.150 nan 0.000 0.444 104 A N -0.751 122.278 122.820 0.348 0.000 1.897 104 A HA 0.071 4.390 4.320 -0.002 0.000 0.215 104 A C 2.094 179.773 177.584 0.159 0.000 1.181 104 A CA 1.523 53.800 52.037 0.398 0.000 0.620 104 A CB -0.564 18.581 19.000 0.242 0.000 0.821 104 A HN 0.616 nan 8.150 nan 0.000 0.443 105 L N -0.040 121.109 121.223 -0.124 0.000 2.083 105 L HA -0.119 4.220 4.340 -0.002 0.000 0.209 105 L C 2.213 179.034 176.870 -0.080 0.000 1.083 105 L CA 2.564 57.291 54.840 -0.188 0.000 0.752 105 L CB -0.524 41.257 42.059 -0.463 0.000 0.899 105 L HN 0.505 nan 8.230 nan 0.000 0.433 106 E N -0.900 119.266 120.200 -0.057 0.000 2.038 106 E HA -0.212 4.136 4.350 -0.002 0.000 0.195 106 E C 2.064 178.634 176.600 -0.050 0.000 1.000 106 E CA 2.201 58.580 56.400 -0.034 0.000 0.803 106 E CB -0.469 29.220 29.700 -0.019 0.000 0.750 106 E HN 0.472 nan 8.360 nan 0.000 0.448 107 T N 0.765 115.285 114.554 -0.056 0.000 2.684 107 T HA -0.181 4.168 4.350 -0.002 0.000 0.267 107 T C 1.738 176.342 174.700 -0.160 0.000 1.036 107 T CA 1.322 63.315 62.100 -0.178 0.000 1.148 107 T CB -0.430 68.207 68.868 -0.385 0.000 0.863 107 T HN 0.120 nan 8.240 nan 0.000 0.436 108 L N 1.116 122.320 121.223 -0.032 0.000 2.042 108 L HA -0.103 4.236 4.340 -0.002 0.000 0.210 108 L C 2.025 178.882 176.870 -0.020 0.000 1.076 108 L CA 1.900 56.761 54.840 0.035 0.000 0.749 108 L CB -0.393 41.722 42.059 0.092 0.000 0.893 108 L HN 0.105 nan 8.230 nan 0.000 0.432 109 D N -1.881 118.501 120.400 -0.030 0.000 2.271 109 D HA -0.116 4.523 4.640 -0.002 0.000 0.206 109 D C 1.852 178.130 176.300 -0.037 0.000 0.967 109 D CA 0.653 54.640 54.000 -0.023 0.000 0.867 109 D CB 0.075 40.873 40.800 -0.005 0.000 0.960 109 D HN 0.423 nan 8.370 nan 0.000 0.509 110 N N -0.765 117.901 118.700 -0.057 0.000 2.510 110 N HA 0.008 4.747 4.740 -0.002 0.000 0.186 110 N C 1.354 176.792 175.510 -0.120 0.000 1.051 110 N CA 1.542 54.551 53.050 -0.067 0.000 0.877 110 N CB 1.003 39.460 38.487 -0.050 0.000 1.183 110 N HN 0.221 nan 8.380 nan 0.000 0.443 111 G N 1.464 110.176 108.800 -0.146 0.000 2.238 111 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.217 111 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.217 111 G C -0.118 174.669 174.900 -0.188 0.000 0.996 111 G CA 0.319 45.310 45.100 -0.182 0.000 0.632 111 G HN 0.672 nan 8.290 nan 0.000 0.503 112 K N 1.136 121.422 120.400 -0.190 0.000 2.355 112 K HA 0.483 4.802 4.320 -0.002 0.000 0.270 112 K C -2.666 173.828 176.600 -0.177 0.000 1.003 112 K CA -1.282 54.885 56.287 -0.199 0.000 0.957 112 K CB 0.482 32.843 32.500 -0.231 0.000 0.939 112 K HN 0.078 nan 8.250 nan 0.000 0.482 113 P HA -0.121 nan 4.420 nan 0.000 0.264 113 P C -0.329 176.933 177.300 -0.063 0.000 1.183 113 P CA -0.009 63.037 63.100 -0.089 0.000 0.763 113 P CB 0.156 31.835 31.700 -0.036 0.000 0.807 114 Y N 4.418 124.610 120.300 -0.180 0.000 2.181 114 Y HA -0.241 4.308 4.550 -0.002 0.000 0.288 114 Y C 1.830 177.759 175.900 0.048 0.000 1.146 114 Y CA 1.717 59.767 58.100 -0.084 0.000 1.164 114 Y CB -0.862 37.588 38.460 -0.017 0.000 0.982 114 Y HN 0.064 nan 8.280 nan 0.000 0.515 115 V N 0.774 120.668 119.914 -0.033 0.000 2.392 115 V HA -0.346 3.773 4.120 -0.002 0.000 0.249 115 V C 2.369 178.438 176.094 -0.041 0.000 1.059 115 V CA 1.872 64.127 62.300 -0.075 0.000 1.051 115 V CB -0.662 31.192 31.823 0.052 0.000 0.658 115 V HN 0.476 nan 8.190 nan 0.000 0.455 116 I N -0.238 120.327 120.570 -0.007 0.000 2.233 116 I HA -0.134 4.035 4.170 -0.002 0.000 0.243 116 I C 2.591 178.720 176.117 0.020 0.000 1.093 116 I CA 1.370 62.699 61.300 0.047 0.000 1.380 116 I CB -1.447 36.581 38.000 0.046 0.000 1.067 116 I HN 0.277 nan 8.210 nan 0.000 0.413 117 S N 0.314 115.985 115.700 -0.048 0.000 2.380 117 S HA -0.260 4.209 4.470 -0.002 0.000 0.229 117 S C 2.010 176.581 174.600 -0.049 0.000 1.043 117 S CA 1.742 59.914 58.200 -0.046 0.000 1.038 117 S CB -0.522 62.645 63.200 -0.055 0.000 0.872 117 S HN 0.496 nan 8.310 nan 0.000 0.456 118 Y N 1.141 121.282 120.300 -0.265 0.000 2.201 118 Y HA 0.172 4.721 4.550 -0.002 0.000 0.292 118 Y C 1.860 177.697 175.900 -0.105 0.000 1.119 118 Y CA 1.093 59.046 58.100 -0.245 0.000 1.127 118 Y CB -0.114 38.055 38.460 -0.485 0.000 1.019 118 Y HN 0.098 nan 8.280 nan 0.000 0.514 119 L N -1.166 120.115 121.223 0.096 0.000 2.341 119 L HA -0.048 4.291 4.340 -0.002 0.000 0.214 119 L C 1.554 178.446 176.870 0.037 0.000 1.115 119 L CA 0.290 55.176 54.840 0.077 0.000 0.820 119 L CB -0.081 42.058 42.059 0.132 0.000 0.944 119 L HN 0.165 nan 8.230 nan 0.000 0.452 120 V N -1.122 118.828 119.914 0.060 0.000 2.868 120 V HA -0.035 4.083 4.120 -0.002 0.000 0.227 120 V C 1.620 177.750 176.094 0.059 0.000 1.136 120 V CA 0.845 63.204 62.300 0.097 0.000 1.206 120 V CB -0.289 31.673 31.823 0.231 0.000 0.997 120 V HN 0.157 nan 8.190 nan 0.000 0.505 121 D N 0.808 121.252 120.400 0.073 0.000 2.092 121 D HA -0.164 4.475 4.640 -0.002 0.000 0.193 121 D C 2.088 178.386 176.300 -0.004 0.000 0.994 121 D CA 1.294 55.322 54.000 0.047 0.000 0.828 121 D CB -0.189 40.652 40.800 0.068 0.000 0.963 121 D HN 0.098 nan 8.370 nan 0.000 0.450 122 L N 0.558 121.754 121.223 -0.045 0.000 2.093 122 L HA -0.130 4.208 4.340 -0.002 0.000 0.208 122 L C 1.939 178.767 176.870 -0.070 0.000 1.085 122 L CA 1.493 56.289 54.840 -0.074 0.000 0.755 122 L CB -0.915 41.046 42.059 -0.163 0.000 0.904 122 L HN 0.082 nan 8.230 nan 0.000 0.435 123 D N -0.189 120.160 120.400 -0.085 0.000 2.117 123 D HA -0.218 4.421 4.640 -0.002 0.000 0.197 123 D C 2.322 178.628 176.300 0.010 0.000 0.987 123 D CA 1.391 55.364 54.000 -0.045 0.000 0.829 123 D CB 0.107 40.886 40.800 -0.035 0.000 0.961 123 D HN 0.194 nan 8.370 nan 0.000 0.460 124 M N -0.721 118.892 119.600 0.022 0.000 2.254 124 M HA -0.079 4.400 4.480 -0.002 0.000 0.265 124 M C 2.207 178.565 176.300 0.097 0.000 1.066 124 M CA 0.483 55.819 55.300 0.060 0.000 1.123 124 M CB 0.079 32.699 32.600 0.033 0.000 1.388 124 M HN -0.047 nan 8.290 nan 0.000 0.425 125 V N 1.109 121.061 119.914 0.064 0.000 2.295 125 V HA -0.258 3.861 4.120 -0.002 0.000 0.246 125 V C 2.330 178.491 176.094 0.112 0.000 1.049 125 V CA 1.706 64.060 62.300 0.091 0.000 1.024 125 V CB -0.605 31.251 31.823 0.056 0.000 0.648 125 V HN 0.449 nan 8.190 nan 0.000 0.447 126 L N -0.516 120.753 121.223 0.076 0.000 2.017 126 L HA -0.214 4.124 4.340 -0.002 0.000 0.208 126 L C 2.618 179.549 176.870 0.102 0.000 1.073 126 L CA 1.785 56.673 54.840 0.079 0.000 0.745 126 L CB -0.681 41.403 42.059 0.043 0.000 0.894 126 L HN 0.286 nan 8.230 nan 0.000 0.432 127 K N -0.831 119.625 120.400 0.094 0.000 2.147 127 K HA -0.211 4.108 4.320 -0.002 0.000 0.205 127 K C 2.276 178.966 176.600 0.150 0.000 1.049 127 K CA 1.553 57.901 56.287 0.102 0.000 0.936 127 K CB -0.470 32.073 32.500 0.073 0.000 0.722 127 K HN 0.416 nan 8.250 nan 0.000 0.446 128 C N 1.276 120.690 119.300 0.190 0.000 2.462 128 C HA -0.050 4.409 4.460 -0.002 0.000 0.278 128 C C 2.506 177.704 174.990 0.346 0.000 1.253 128 C CA 0.534 59.719 59.018 0.278 0.000 1.713 128 C CB -0.926 27.031 27.740 0.362 0.000 2.049 128 C HN 0.387 nan 8.230 nan 0.000 0.477 129 L N 0.530 121.914 121.223 0.270 0.000 2.042 129 L HA -0.139 4.199 4.340 -0.002 0.000 0.210 129 L C 3.025 180.031 176.870 0.225 0.000 1.076 129 L CA 1.782 56.772 54.840 0.250 0.000 0.749 129 L CB -0.744 41.424 42.059 0.182 0.000 0.893 129 L HN 0.380 nan 8.230 nan 0.000 0.432 130 R N -1.172 119.435 120.500 0.177 0.000 2.092 130 R HA -0.198 4.141 4.340 -0.002 0.000 0.231 130 R C 2.304 178.671 176.300 0.112 0.000 1.119 130 R CA 1.540 57.715 56.100 0.126 0.000 0.970 130 R CB -0.603 29.754 30.300 0.095 0.000 0.864 130 R HN 0.267 nan 8.270 nan 0.000 0.440 131 Y N 0.594 120.897 120.300 0.005 0.000 2.097 131 Y HA -0.305 4.244 4.550 -0.002 0.000 0.282 131 Y C 1.813 177.654 175.900 -0.099 0.000 1.152 131 Y CA 1.587 59.623 58.100 -0.106 0.000 1.136 131 Y CB -0.503 37.851 38.460 -0.178 0.000 0.975 131 Y HN -0.001 nan 8.280 nan 0.000 0.498 132 Y N -0.541 119.844 120.300 0.142 0.000 2.373 132 Y HA -0.096 4.453 4.550 -0.002 0.000 0.293 132 Y C 2.588 178.530 175.900 0.070 0.000 1.129 132 Y CA 0.683 58.856 58.100 0.122 0.000 1.226 132 Y CB -0.545 38.032 38.460 0.196 0.000 1.000 132 Y HN 0.263 nan 8.280 nan 0.000 0.549 133 A N 0.211 123.143 122.820 0.187 0.000 1.940 133 A HA -0.198 4.121 4.320 -0.002 0.000 0.219 133 A C 2.501 180.099 177.584 0.023 0.000 1.176 133 A CA 1.835 53.942 52.037 0.117 0.000 0.631 133 A CB -1.463 17.592 19.000 0.092 0.000 0.814 133 A HN 0.482 nan 8.150 nan 0.000 0.446 134 G N -2.391 106.345 108.800 -0.107 0.000 2.448 134 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.219 134 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.219 134 G C 1.343 176.074 174.900 -0.282 0.000 1.127 134 G CA 0.749 45.698 45.100 -0.252 0.000 0.766 134 G HN 0.702 nan 8.290 nan 0.000 0.552 135 W N 0.413 121.609 121.300 -0.173 0.000 2.658 135 W HA 0.320 4.979 4.660 -0.002 0.000 0.263 135 W C 2.768 179.266 176.519 -0.034 0.000 1.274 135 W CA 0.140 57.407 57.345 -0.130 0.000 1.343 135 W CB 0.314 29.705 29.460 -0.116 0.000 1.106 135 W HN 0.239 nan 8.180 nan 0.000 0.615 136 A N 1.218 124.175 122.820 0.229 0.000 1.940 136 A HA -0.300 4.019 4.320 -0.002 0.000 0.221 136 A C 1.304 178.968 177.584 0.134 0.000 1.190 136 A CA 2.463 54.599 52.037 0.165 0.000 0.647 136 A CB -0.885 18.183 19.000 0.113 0.000 0.821 136 A HN 0.369 nan 8.150 nan 0.000 0.457 137 D N -2.267 118.197 120.400 0.107 0.000 2.559 137 D HA 0.212 4.850 4.640 -0.002 0.000 0.234 137 D C 0.551 176.898 176.300 0.077 0.000 1.226 137 D CA 0.017 54.067 54.000 0.083 0.000 0.830 137 D CB 0.089 40.923 40.800 0.056 0.000 1.028 137 D HN 0.483 nan 8.370 nan 0.000 0.492 138 K N -0.682 119.782 120.400 0.107 0.000 2.477 138 K HA 0.053 4.372 4.320 -0.002 0.000 0.208 138 K C -0.450 176.056 176.600 -0.157 0.000 1.117 138 K CA -0.471 55.794 56.287 -0.036 0.000 1.039 138 K CB 0.786 33.321 32.500 0.058 0.000 0.937 138 K HN -0.029 nan 8.250 nan 0.000 0.570 139 Y N 2.945 123.179 120.300 -0.111 0.000 2.736 139 Y HA 0.157 4.705 4.550 -0.002 0.000 0.339 139 Y C -0.526 175.333 175.900 -0.069 0.000 1.301 139 Y CA -1.421 56.617 58.100 -0.104 0.000 1.676 139 Y CB -1.107 37.324 38.460 -0.048 0.000 1.725 139 Y HN 0.080 nan 8.280 nan 0.000 0.466 140 H N 0.484 119.543 119.070 -0.018 0.000 2.871 140 H HA 0.330 4.885 4.556 -0.002 0.000 0.355 140 H C 1.051 176.068 175.328 -0.519 0.000 1.092 140 H CA 0.408 56.355 56.048 -0.169 0.000 1.420 140 H CB 0.770 30.484 29.762 -0.080 0.000 1.400 140 H HN 0.687 nan 8.280 nan 0.000 0.604 141 G N 1.297 109.800 108.800 -0.495 0.000 2.516 141 G HA2 0.346 4.305 3.960 -0.002 0.000 0.276 141 G HA3 0.346 4.305 3.960 -0.002 0.000 0.276 141 G C -0.621 174.109 174.900 -0.283 0.000 1.390 141 G CA -0.803 43.839 45.100 -0.763 0.000 1.050 141 G HN 0.557 nan 8.290 nan 0.000 0.519 142 K N -0.704 119.600 120.400 -0.160 0.000 2.385 142 K HA 0.526 4.845 4.320 -0.002 0.000 0.248 142 K C -0.681 175.939 176.600 0.033 0.000 0.955 142 K CA -0.652 55.609 56.287 -0.043 0.000 0.816 142 K CB 2.109 34.598 32.500 -0.018 0.000 1.250 142 K HN 0.606 nan 8.250 nan 0.000 0.434 143 T N -0.857 113.735 114.554 0.064 0.000 2.795 143 T HA 0.630 4.979 4.350 -0.002 0.000 0.282 143 T C -0.041 174.729 174.700 0.116 0.000 0.980 143 T CA -0.733 61.457 62.100 0.149 0.000 1.012 143 T CB 0.258 69.260 68.868 0.224 0.000 0.936 143 T HN 0.392 nan 8.240 nan 0.000 0.457 144 I N 4.493 125.137 120.570 0.124 0.000 2.447 144 I HA 0.326 4.495 4.170 -0.002 0.000 0.287 144 I C -2.072 174.106 176.117 0.102 0.000 1.023 144 I CA -2.785 58.562 61.300 0.078 0.000 1.083 144 I CB 2.709 40.727 38.000 0.030 0.000 1.245 144 I HN 0.489 nan 8.210 nan 0.000 0.434 145 P HA 0.123 nan 4.420 nan 0.000 0.231 145 P C 0.126 177.473 177.300 0.079 0.000 1.756 145 P CA 0.171 63.323 63.100 0.087 0.000 0.990 145 P CB -0.076 31.661 31.700 0.061 0.000 1.973 146 I N 0.853 121.479 120.570 0.092 0.000 2.836 146 I HA 0.008 4.177 4.170 -0.002 0.000 0.285 146 I C 0.397 176.579 176.117 0.109 0.000 1.174 146 I CA -0.060 61.286 61.300 0.076 0.000 1.405 146 I CB 0.599 38.631 38.000 0.054 0.000 1.385 146 I HN 0.002 nan 8.210 nan 0.000 0.594 147 D N 4.391 124.843 120.400 0.087 0.000 2.423 147 D HA 0.425 5.064 4.640 -0.002 0.000 0.238 147 D C 0.345 176.778 176.300 0.222 0.000 1.142 147 D CA 1.393 55.460 54.000 0.111 0.000 0.884 147 D CB 0.754 41.597 40.800 0.072 0.000 1.199 147 D HN 0.923 nan 8.370 nan 0.000 0.438 148 G N 1.871 110.792 108.800 0.202 0.000 2.728 148 G HA2 -0.187 3.771 3.960 -0.002 0.000 0.294 148 G HA3 -0.187 3.771 3.960 -0.002 0.000 0.294 148 G C -0.798 174.170 174.900 0.114 0.000 1.342 148 G CA -0.723 44.526 45.100 0.248 0.000 0.866 148 G HN 0.503 nan 8.290 nan 0.000 0.534 149 D N 1.007 121.258 120.400 -0.249 0.000 2.619 149 D HA 0.505 5.144 4.640 -0.002 0.000 0.224 149 D C -0.158 175.677 176.300 -0.775 0.000 1.133 149 D CA 0.874 54.628 54.000 -0.411 0.000 1.017 149 D CB -0.467 40.107 40.800 -0.376 0.000 1.077 149 D HN 0.278 nan 8.370 nan 0.000 0.503 150 F N 0.393 120.385 119.950 0.070 0.000 2.626 150 F HA 0.389 4.915 4.527 -0.002 0.000 0.311 150 F C -0.378 175.537 175.800 0.192 0.000 1.088 150 F CA -1.431 56.630 58.000 0.100 0.000 0.949 150 F CB 1.587 40.619 39.000 0.053 0.000 1.322 150 F HN -0.138 nan 8.300 nan 0.000 0.461 151 F N 1.979 122.064 119.950 0.225 0.000 2.411 151 F HA 0.681 5.207 4.527 -0.002 0.000 0.352 151 F C -0.499 175.403 175.800 0.171 0.000 1.123 151 F CA -1.122 56.984 58.000 0.177 0.000 1.044 151 F CB 1.211 40.310 39.000 0.164 0.000 1.135 151 F HN 0.271 nan 8.300 nan 0.000 0.461 152 S N 6.704 122.396 115.700 -0.012 0.000 2.532 152 S HA 0.785 5.254 4.470 -0.002 0.000 0.299 152 S C -1.477 172.969 174.600 -0.256 0.000 1.105 152 S CA -0.311 57.741 58.200 -0.247 0.000 1.018 152 S CB 0.605 63.744 63.200 -0.102 0.000 1.021 152 S HN 0.669 nan 8.310 nan 0.000 0.483 153 Y N 0.102 120.156 120.300 -0.409 0.000 2.625 153 Y HA 0.790 5.339 4.550 -0.002 0.000 0.338 153 Y C -0.459 175.329 175.900 -0.187 0.000 1.123 153 Y CA -1.118 56.811 58.100 -0.285 0.000 1.046 153 Y CB 0.790 39.037 38.460 -0.355 0.000 1.299 153 Y HN 0.512 nan 8.280 nan 0.000 0.464 154 T N -0.374 114.207 114.554 0.045 0.000 2.855 154 T HA 0.695 5.044 4.350 -0.002 0.000 0.281 154 T C -0.753 173.988 174.700 0.070 0.000 1.007 154 T CA -1.085 61.019 62.100 0.007 0.000 1.009 154 T CB 1.562 70.440 68.868 0.016 0.000 0.983 154 T HN 0.779 nan 8.240 nan 0.000 0.455 155 R N 1.309 121.862 120.500 0.087 0.000 2.346 155 R HA 0.332 4.671 4.340 -0.002 0.000 0.311 155 R C -0.343 176.061 176.300 0.173 0.000 0.983 155 R CA -0.670 55.486 56.100 0.093 0.000 0.880 155 R CB 0.913 31.280 30.300 0.112 0.000 1.100 155 R HN 0.736 nan 8.270 nan 0.000 0.453 156 H N 2.241 121.316 119.070 0.008 0.000 2.872 156 H HA 0.115 4.670 4.556 -0.002 0.000 0.273 156 H C -0.251 175.115 175.328 0.063 0.000 1.205 156 H CA -0.405 55.646 56.048 0.005 0.000 1.342 156 H CB 0.817 30.529 29.762 -0.082 0.000 1.469 156 H HN 0.404 nan 8.280 nan 0.000 0.487 157 E N 4.046 124.361 120.200 0.191 0.000 2.254 157 E HA 0.224 4.573 4.350 -0.002 0.000 0.261 157 E C -2.390 174.332 176.600 0.203 0.000 1.051 157 E CA -2.282 54.220 56.400 0.170 0.000 0.902 157 E CB 0.855 30.641 29.700 0.144 0.000 1.168 157 E HN 0.381 nan 8.360 nan 0.000 0.423 158 P HA -0.058 nan 4.420 nan 0.000 0.274 158 P C 0.501 177.952 177.300 0.250 0.000 1.231 158 P CA -0.070 63.214 63.100 0.308 0.000 0.790 158 P CB 0.697 32.707 31.700 0.517 0.000 0.951 159 V N 1.233 121.229 119.914 0.137 0.000 2.667 159 V HA 0.135 4.254 4.120 -0.002 0.000 0.252 159 V C 1.028 177.075 176.094 -0.078 0.000 1.065 159 V CA 2.554 64.882 62.300 0.046 0.000 1.083 159 V CB -1.035 30.791 31.823 0.006 0.000 0.692 159 V HN 0.960 nan 8.190 nan 0.000 0.468 160 G N -0.736 107.883 108.800 -0.301 0.000 2.254 160 G HA2 -0.128 3.831 3.960 -0.002 0.000 0.193 160 G HA3 -0.128 3.831 3.960 -0.002 0.000 0.193 160 G C -0.459 174.022 174.900 -0.699 0.000 1.233 160 G CA -0.212 44.295 45.100 -0.987 0.000 1.290 160 G HN 0.590 nan 8.290 nan 0.000 0.517 161 V N 1.324 120.964 119.914 -0.457 0.000 2.405 161 V HA 0.393 4.512 4.120 -0.002 0.000 0.264 161 V C 0.427 176.446 176.094 -0.125 0.000 1.048 161 V CA -0.157 61.998 62.300 -0.241 0.000 0.966 161 V CB 0.208 31.930 31.823 -0.169 0.000 1.015 161 V HN 0.788 nan 8.190 nan 0.000 0.477 162 C N 4.927 124.189 119.300 -0.063 0.000 2.273 162 C HA 0.658 5.117 4.460 -0.002 0.000 0.328 162 C C 1.110 176.112 174.990 0.019 0.000 1.275 162 C CA -0.919 58.112 59.018 0.021 0.000 1.704 162 C CB 0.213 28.047 27.740 0.156 0.000 2.326 162 C HN 0.992 nan 8.230 nan 0.000 0.517 163 G N 3.310 112.122 108.800 0.020 0.000 2.333 163 G HA2 0.499 4.458 3.960 -0.002 0.000 0.290 163 G HA3 0.499 4.458 3.960 -0.002 0.000 0.290 163 G C -0.698 174.245 174.900 0.070 0.000 1.150 163 G CA -0.133 44.984 45.100 0.029 0.000 0.895 163 G HN 0.819 nan 8.290 nan 0.000 0.444 164 Q N 1.887 121.729 119.800 0.070 0.000 2.327 164 Q HA 0.419 4.758 4.340 -0.002 0.000 0.270 164 Q C -0.744 175.301 176.000 0.075 0.000 1.022 164 Q CA -0.433 55.423 55.803 0.088 0.000 0.773 164 Q CB 2.658 31.447 28.738 0.084 0.000 1.251 164 Q HN 0.533 nan 8.270 nan 0.000 0.457 165 I N 4.792 125.413 120.570 0.085 0.000 2.355 165 I HA 0.439 4.608 4.170 -0.002 0.000 0.288 165 I C -0.101 175.967 176.117 -0.082 0.000 0.999 165 I CA -0.794 60.540 61.300 0.057 0.000 1.163 165 I CB 0.824 38.942 38.000 0.196 0.000 1.316 165 I HN 0.529 nan 8.210 nan 0.000 0.454 166 I N 5.441 125.973 120.570 -0.063 0.000 2.693 166 I HA 0.764 4.933 4.170 -0.002 0.000 0.303 166 I C -2.647 173.393 176.117 -0.127 0.000 1.025 166 I CA -2.185 59.050 61.300 -0.108 0.000 1.086 166 I CB 1.972 39.950 38.000 -0.037 0.000 1.268 166 I HN 0.228 nan 8.210 nan 0.000 0.440 167 P HA 0.206 nan 4.420 nan 0.000 0.301 167 P C -0.233 176.984 177.300 -0.138 0.000 1.309 167 P CA -0.301 62.638 63.100 -0.268 0.000 0.782 167 P CB 0.688 32.120 31.700 -0.447 0.000 1.282 168 W N 0.268 121.564 121.300 -0.006 0.000 3.211 168 W HA 0.075 4.734 4.660 -0.002 0.000 0.292 168 W C 0.873 177.350 176.519 -0.070 0.000 1.268 168 W CA 0.123 57.458 57.345 -0.018 0.000 1.702 168 W CB -1.373 28.085 29.460 -0.004 0.000 1.092 168 W HN 0.228 nan 8.180 nan 0.000 0.643 169 N N 2.119 120.664 118.700 -0.259 0.000 2.250 169 N HA -0.142 4.597 4.740 -0.002 0.000 0.181 169 N C -0.200 174.945 175.510 -0.608 0.000 1.017 169 N CA 0.727 53.580 53.050 -0.329 0.000 0.866 169 N CB -1.077 37.092 38.487 -0.530 0.000 0.985 169 N HN 0.055 nan 8.380 nan 0.000 0.429 170 F N 0.104 119.953 119.950 -0.168 0.000 2.686 170 F HA 0.459 4.985 4.527 -0.002 0.000 0.365 170 F C -1.843 173.856 175.800 -0.168 0.000 1.196 170 F CA -2.078 55.805 58.000 -0.195 0.000 1.198 170 F CB 2.218 41.015 39.000 -0.339 0.000 1.454 170 F HN -0.137 nan 8.300 nan 0.000 0.539 171 P HA -0.108 nan 4.420 nan 0.000 0.216 171 P C 1.871 179.182 177.300 0.018 0.000 1.153 171 P CA 1.275 64.394 63.100 0.032 0.000 0.844 171 P CB 0.570 32.305 31.700 0.059 0.000 0.787 172 L N -1.517 119.717 121.223 0.019 0.000 2.023 172 L HA -0.128 4.211 4.340 -0.002 0.000 0.205 172 L C 2.382 179.237 176.870 -0.024 0.000 1.073 172 L CA 0.965 55.814 54.840 0.016 0.000 0.745 172 L CB -0.992 41.083 42.059 0.028 0.000 0.900 172 L HN -0.038 nan 8.230 nan 0.000 0.435 173 L N -0.667 120.507 121.223 -0.080 0.000 2.042 173 L HA -0.229 4.109 4.340 -0.002 0.000 0.210 173 L C 2.471 179.111 176.870 -0.385 0.000 1.076 173 L CA 1.812 56.504 54.840 -0.247 0.000 0.749 173 L CB -0.417 41.382 42.059 -0.433 0.000 0.893 173 L HN 0.190 nan 8.230 nan 0.000 0.432 174 M N -1.064 118.349 119.600 -0.312 0.000 2.159 174 M HA -0.216 4.263 4.480 -0.002 0.000 0.263 174 M C 2.241 178.534 176.300 -0.013 0.000 1.063 174 M CA 1.475 56.648 55.300 -0.213 0.000 1.110 174 M CB -1.217 31.297 32.600 -0.144 0.000 1.374 174 M HN 0.494 nan 8.290 nan 0.000 0.411 175 Q N -0.173 119.623 119.800 -0.008 0.000 2.050 175 Q HA -0.133 4.206 4.340 -0.002 0.000 0.202 175 Q C 2.016 178.052 176.000 0.059 0.000 0.980 175 Q CA 1.968 57.786 55.803 0.025 0.000 0.840 175 Q CB 0.005 28.752 28.738 0.016 0.000 0.898 175 Q HN 0.485 nan 8.270 nan 0.000 0.424 176 A N -0.058 122.815 122.820 0.089 0.000 1.902 176 A HA -0.185 4.134 4.320 -0.002 0.000 0.217 176 A C 1.548 179.305 177.584 0.289 0.000 1.181 176 A CA 1.242 53.380 52.037 0.167 0.000 0.623 176 A CB -1.130 17.988 19.000 0.197 0.000 0.818 176 A HN 0.619 nan 8.150 nan 0.000 0.443 177 W N 0.568 121.882 121.300 0.023 0.000 2.350 177 W HA -0.094 4.565 4.660 -0.002 0.000 0.289 177 W C 2.177 178.685 176.519 -0.018 0.000 1.215 177 W CA 1.488 58.857 57.345 0.039 0.000 1.236 177 W CB -0.181 29.300 29.460 0.035 0.000 1.130 177 W HN 0.266 nan 8.180 nan 0.000 0.541 178 K N -0.478 120.032 120.400 0.184 0.000 2.099 178 K HA 0.068 4.387 4.320 -0.002 0.000 0.203 178 K C 2.050 178.572 176.600 -0.131 0.000 1.047 178 K CA 0.735 57.050 56.287 0.046 0.000 0.963 178 K CB -0.931 31.618 32.500 0.081 0.000 0.759 178 K HN 0.215 nan 8.250 nan 0.000 0.451 179 L N 0.537 121.709 121.223 -0.084 0.000 2.093 179 L HA -0.081 4.258 4.340 -0.002 0.000 0.208 179 L C 2.506 179.274 176.870 -0.170 0.000 1.085 179 L CA 1.251 56.008 54.840 -0.139 0.000 0.755 179 L CB -1.018 40.974 42.059 -0.112 0.000 0.904 179 L HN 0.275 nan 8.230 nan 0.000 0.435 180 G N 1.126 109.846 108.800 -0.133 0.000 2.545 180 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.217 180 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.217 180 G C -0.758 173.857 174.900 -0.474 0.000 1.218 180 G CA 0.908 45.925 45.100 -0.139 0.000 0.787 180 G HN 0.318 nan 8.290 nan 0.000 0.571 181 P HA 0.048 nan 4.420 nan 0.000 0.216 181 P C 2.150 179.044 177.300 -0.677 0.000 1.153 181 P CA 1.931 64.450 63.100 -0.969 0.000 0.844 181 P CB -0.172 30.986 31.700 -0.903 0.000 0.787 182 A N -0.468 121.819 122.820 -0.888 0.000 1.902 182 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 182 A C 2.223 179.716 177.584 -0.151 0.000 1.181 182 A CA 1.468 53.065 52.037 -0.735 0.000 0.623 182 A CB -1.633 16.962 19.000 -0.676 0.000 0.818 182 A HN 0.108 nan 8.150 nan 0.000 0.443 183 L N -1.034 120.159 121.223 -0.051 0.000 2.095 183 L HA -0.072 4.267 4.340 -0.002 0.000 0.204 183 L C 3.063 180.116 176.870 0.305 0.000 1.080 183 L CA 0.792 55.792 54.840 0.267 0.000 0.759 183 L CB -0.573 41.621 42.059 0.226 0.000 0.914 183 L HN 0.405 nan 8.230 nan 0.000 0.439 184 A N 0.279 123.184 122.820 0.142 0.000 1.986 184 A HA -0.232 4.087 4.320 -0.002 0.000 0.220 184 A C 2.203 179.862 177.584 0.125 0.000 1.171 184 A CA 2.400 54.532 52.037 0.157 0.000 0.640 184 A CB -0.895 18.211 19.000 0.176 0.000 0.811 184 A HN 0.525 nan 8.150 nan 0.000 0.451 185 T N -5.014 109.596 114.554 0.093 0.000 3.105 185 T HA 0.448 4.797 4.350 -0.002 0.000 0.253 185 T C 1.150 175.939 174.700 0.149 0.000 1.047 185 T CA 0.949 63.120 62.100 0.118 0.000 0.944 185 T CB 0.238 69.174 68.868 0.114 0.000 1.016 185 T HN 1.745 nan 8.240 nan 0.000 0.544 186 G N 1.551 110.460 108.800 0.183 0.000 2.131 186 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.223 186 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.223 186 G C -0.106 175.143 174.900 0.583 0.000 0.990 186 G CA -0.392 44.800 45.100 0.152 0.000 0.671 186 G HN 0.576 nan 8.290 nan 0.000 0.521 187 N N -0.388 118.622 118.700 0.517 0.000 2.408 187 N HA 0.571 5.310 4.740 -0.002 0.000 0.260 187 N C 0.605 176.342 175.510 0.379 0.000 1.242 187 N CA 0.485 53.762 53.050 0.378 0.000 0.959 187 N CB 1.915 40.507 38.487 0.176 0.000 1.201 187 N HN 0.684 nan 8.380 nan 0.000 0.511 188 V N -1.925 118.054 119.914 0.108 0.000 2.881 188 V HA 0.705 4.824 4.120 -0.002 0.000 0.316 188 V C -0.079 175.977 176.094 -0.063 0.000 1.070 188 V CA -0.727 61.565 62.300 -0.013 0.000 0.976 188 V CB 1.698 33.523 31.823 0.002 0.000 1.038 188 V HN 0.241 nan 8.190 nan 0.000 0.446 189 V N 2.801 122.660 119.914 -0.092 0.000 2.588 189 V HA 0.518 4.637 4.120 -0.002 0.000 0.304 189 V C -0.484 175.571 176.094 -0.065 0.000 1.042 189 V CA -0.451 61.808 62.300 -0.069 0.000 0.877 189 V CB 2.037 33.810 31.823 -0.083 0.000 0.996 189 V HN 0.794 nan 8.190 nan 0.000 0.425 190 V N 6.059 125.944 119.914 -0.048 0.000 2.326 190 V HA 0.475 4.594 4.120 -0.002 0.000 0.281 190 V C -0.115 175.976 176.094 -0.005 0.000 1.015 190 V CA -0.247 62.029 62.300 -0.040 0.000 0.823 190 V CB 1.356 33.136 31.823 -0.071 0.000 1.009 190 V HN 0.890 nan 8.190 nan 0.000 0.436 191 M N 4.998 124.604 119.600 0.011 0.000 2.336 191 M HA 0.575 5.054 4.480 -0.002 0.000 0.342 191 M C -0.681 175.648 176.300 0.049 0.000 1.128 191 M CA -0.573 54.745 55.300 0.030 0.000 1.016 191 M CB 1.477 34.090 32.600 0.022 0.000 1.665 191 M HN 0.387 nan 8.290 nan 0.000 0.445 192 K N 4.906 125.341 120.400 0.059 0.000 2.307 192 K HA 0.464 4.783 4.320 -0.002 0.000 0.263 192 K C -1.322 175.324 176.600 0.077 0.000 0.973 192 K CA -0.384 55.947 56.287 0.072 0.000 0.846 192 K CB 1.089 33.636 32.500 0.077 0.000 1.100 192 K HN 0.670 nan 8.250 nan 0.000 0.438 193 V N 0.756 120.729 119.914 0.098 0.000 2.837 193 V HA 0.684 4.803 4.120 -0.002 0.000 0.310 193 V C 0.388 176.563 176.094 0.134 0.000 1.059 193 V CA -1.256 61.108 62.300 0.107 0.000 1.004 193 V CB 1.187 33.084 31.823 0.123 0.000 1.045 193 V HN 0.741 nan 8.190 nan 0.000 0.465 194 A N 2.141 125.050 122.820 0.149 0.000 2.477 194 A HA 0.265 4.584 4.320 -0.002 0.000 0.246 194 A C 1.245 178.959 177.584 0.215 0.000 1.078 194 A CA 0.370 52.528 52.037 0.202 0.000 0.770 194 A CB -0.122 19.060 19.000 0.303 0.000 1.011 194 A HN 1.194 nan 8.150 nan 0.000 0.494 195 E N 1.676 121.981 120.200 0.174 0.000 2.265 195 E HA -0.281 4.068 4.350 -0.002 0.000 0.196 195 E C 0.989 177.735 176.600 0.244 0.000 0.996 195 E CA 1.666 58.158 56.400 0.153 0.000 0.832 195 E CB -0.157 29.509 29.700 -0.056 0.000 0.756 195 E HN 0.808 nan 8.360 nan 0.000 0.491 196 Q N 0.536 120.427 119.800 0.152 0.000 2.311 196 Q HA -0.001 4.338 4.340 -0.002 0.000 0.203 196 Q C 0.650 176.714 176.000 0.106 0.000 0.954 196 Q CA 1.657 57.494 55.803 0.056 0.000 0.885 196 Q CB 0.682 29.314 28.738 -0.177 0.000 0.963 196 Q HN 0.456 nan 8.270 nan 0.000 0.471 197 T N -4.086 110.572 114.554 0.173 0.000 3.954 197 T HA 0.274 4.622 4.350 -0.002 0.000 0.226 197 T C -2.530 172.260 174.700 0.151 0.000 1.049 197 T CA -1.181 61.006 62.100 0.144 0.000 1.481 197 T CB 0.907 69.868 68.868 0.156 0.000 0.853 197 T HN -0.072 nan 8.240 nan 0.000 0.632 198 P HA 0.220 nan 4.420 nan 0.000 0.230 198 P C 1.632 179.006 177.300 0.123 0.000 1.168 198 P CA -0.059 63.144 63.100 0.171 0.000 0.793 198 P CB 0.320 32.165 31.700 0.241 0.000 0.851 199 L N 0.377 121.651 121.223 0.086 0.000 1.994 199 L HA -0.134 4.205 4.340 -0.002 0.000 0.208 199 L C 2.733 179.666 176.870 0.104 0.000 1.071 199 L CA 2.579 57.459 54.840 0.066 0.000 0.745 199 L CB -1.961 40.109 42.059 0.018 0.000 0.892 199 L HN 0.106 nan 8.230 nan 0.000 0.431 200 T N -2.395 112.209 114.554 0.084 0.000 2.867 200 T HA -0.092 4.256 4.350 -0.002 0.000 0.268 200 T C 1.911 176.705 174.700 0.157 0.000 1.057 200 T CA 0.915 63.080 62.100 0.108 0.000 1.136 200 T CB -0.332 68.567 68.868 0.052 0.000 0.874 200 T HN 0.317 nan 8.240 nan 0.000 0.466 201 A N 1.520 124.413 122.820 0.122 0.000 1.930 201 A HA 0.237 4.556 4.320 -0.002 0.000 0.217 201 A C 2.411 180.063 177.584 0.114 0.000 1.175 201 A CA 0.999 53.096 52.037 0.100 0.000 0.627 201 A CB -0.785 18.265 19.000 0.084 0.000 0.815 201 A HN 0.538 nan 8.150 nan 0.000 0.443 202 L N -2.262 119.068 121.223 0.178 0.000 2.056 202 L HA -0.171 4.168 4.340 -0.002 0.000 0.207 202 L C 2.564 179.619 176.870 0.308 0.000 1.078 202 L CA 1.639 56.648 54.840 0.282 0.000 0.749 202 L CB -0.652 41.558 42.059 0.253 0.000 0.901 202 L HN 0.563 nan 8.230 nan 0.000 0.433 203 Y N 0.346 120.744 120.300 0.165 0.000 2.224 203 Y HA -0.226 4.323 4.550 -0.002 0.000 0.289 203 Y C 2.386 178.363 175.900 0.130 0.000 1.146 203 Y CA 1.469 59.686 58.100 0.196 0.000 1.182 203 Y CB -0.169 38.453 38.460 0.269 0.000 0.983 203 Y HN -0.160 nan 8.280 nan 0.000 0.524 204 V N 0.207 120.190 119.914 0.115 0.000 2.626 204 V HA -0.300 3.819 4.120 -0.002 0.000 0.252 204 V C 2.590 178.562 176.094 -0.203 0.000 1.067 204 V CA 1.485 63.773 62.300 -0.019 0.000 1.081 204 V CB -1.417 30.428 31.823 0.037 0.000 0.686 204 V HN 0.570 nan 8.190 nan 0.000 0.468 205 A N 0.280 122.918 122.820 -0.304 0.000 1.933 205 A HA -0.260 4.058 4.320 -0.002 0.000 0.218 205 A C 2.079 179.175 177.584 -0.815 0.000 1.175 205 A CA 2.170 53.720 52.037 -0.812 0.000 0.628 205 A CB -0.693 17.551 19.000 -1.261 0.000 0.814 205 A HN 0.557 nan 8.150 nan 0.000 0.444 206 N N -0.042 118.434 118.700 -0.373 0.000 2.188 206 N HA -0.037 4.702 4.740 -0.002 0.000 0.184 206 N C 1.526 176.912 175.510 -0.207 0.000 1.018 206 N CA 1.119 54.062 53.050 -0.180 0.000 0.858 206 N CB -0.319 38.095 38.487 -0.122 0.000 0.989 206 N HN 0.513 nan 8.380 nan 0.000 0.426 207 L N -0.228 120.838 121.223 -0.263 0.000 2.156 207 L HA -0.015 4.324 4.340 -0.002 0.000 0.208 207 L C 2.012 178.872 176.870 -0.016 0.000 1.095 207 L CA 0.561 55.327 54.840 -0.124 0.000 0.770 207 L CB -0.297 41.717 42.059 -0.077 0.000 0.914 207 L HN 0.168 nan 8.230 nan 0.000 0.439 208 I N 0.397 120.920 120.570 -0.078 0.000 2.179 208 I HA -0.345 3.824 4.170 -0.002 0.000 0.242 208 I C 2.740 178.966 176.117 0.183 0.000 1.088 208 I CA 1.436 62.734 61.300 -0.003 0.000 1.357 208 I CB -0.214 37.630 38.000 -0.259 0.000 1.051 208 I HN 0.252 nan 8.210 nan 0.000 0.409 209 K N 1.234 121.700 120.400 0.111 0.000 2.001 209 K HA -0.306 4.013 4.320 -0.002 0.000 0.214 209 K C 2.112 178.785 176.600 0.121 0.000 1.050 209 K CA 2.237 58.623 56.287 0.164 0.000 0.934 209 K CB -0.258 32.348 32.500 0.177 0.000 0.718 209 K HN 0.257 nan 8.250 nan 0.000 0.443 210 E N -0.394 119.850 120.200 0.075 0.000 2.118 210 E HA -0.212 4.137 4.350 -0.002 0.000 0.195 210 E C 1.640 178.283 176.600 0.072 0.000 0.992 210 E CA 1.113 57.547 56.400 0.056 0.000 0.804 210 E CB -0.164 29.548 29.700 0.020 0.000 0.741 210 E HN 0.493 nan 8.360 nan 0.000 0.458 211 A N -0.060 122.833 122.820 0.122 0.000 2.066 211 A HA 0.098 4.417 4.320 -0.002 0.000 0.218 211 A C 1.822 179.406 177.584 -0.000 0.000 1.157 211 A CA 1.280 53.379 52.037 0.104 0.000 0.670 211 A CB -0.386 18.769 19.000 0.259 0.000 0.804 211 A HN 0.533 nan 8.150 nan 0.000 0.453 212 G N -2.528 106.308 108.800 0.059 0.000 2.138 212 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.193 212 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.193 212 G C -0.087 174.804 174.900 -0.016 0.000 0.998 212 G CA -0.224 44.882 45.100 0.010 0.000 0.668 212 G HN 0.268 nan 8.290 nan 0.000 0.516 213 F N 1.463 121.430 119.950 0.028 0.000 2.538 213 F HA 0.418 4.944 4.527 -0.002 0.000 0.371 213 F C -1.175 174.606 175.800 -0.031 0.000 1.087 213 F CA -1.622 56.366 58.000 -0.019 0.000 1.250 213 F CB 0.489 39.416 39.000 -0.121 0.000 1.110 213 F HN -0.097 nan 8.300 nan 0.000 0.570 214 P HA 0.060 nan 4.420 nan 0.000 0.267 214 P C -2.523 174.780 177.300 0.005 0.000 1.200 214 P CA -0.903 62.247 63.100 0.084 0.000 0.772 214 P CB -0.014 31.775 31.700 0.148 0.000 0.855 215 P HA 0.050 nan 4.420 nan 0.000 0.265 215 P C 1.029 178.272 177.300 -0.094 0.000 1.193 215 P CA 1.242 64.296 63.100 -0.077 0.000 0.765 215 P CB 0.119 31.777 31.700 -0.070 0.000 0.823 216 G N 1.184 109.894 108.800 -0.150 0.000 2.217 216 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.246 216 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.246 216 G C 0.977 175.786 174.900 -0.151 0.000 0.990 216 G CA 0.225 45.245 45.100 -0.134 0.000 0.627 216 G HN 0.401 nan 8.290 nan 0.000 0.522 217 V N -0.139 119.641 119.914 -0.224 0.000 2.358 217 V HA 0.099 4.217 4.120 -0.002 0.000 0.246 217 V C 1.401 177.312 176.094 -0.306 0.000 1.047 217 V CA 1.963 64.020 62.300 -0.405 0.000 1.035 217 V CB 0.194 31.540 31.823 -0.794 0.000 0.658 217 V HN 0.393 nan 8.190 nan 0.000 0.452 218 V N 1.912 121.697 119.914 -0.214 0.000 2.443 218 V HA 0.444 4.562 4.120 -0.002 0.000 0.293 218 V C -0.799 175.298 176.094 0.005 0.000 1.021 218 V CA -0.799 61.423 62.300 -0.129 0.000 0.848 218 V CB 1.628 33.340 31.823 -0.185 0.000 0.998 218 V HN 0.450 nan 8.190 nan 0.000 0.424 219 N N 5.731 124.423 118.700 -0.013 0.000 2.321 219 N HA 0.663 5.402 4.740 -0.002 0.000 0.299 219 N C -1.215 174.335 175.510 0.068 0.000 1.048 219 N CA -0.499 52.564 53.050 0.021 0.000 0.836 219 N CB 3.081 41.517 38.487 -0.086 0.000 1.269 219 N HN 0.468 nan 8.380 nan 0.000 0.486 220 I N 1.520 122.182 120.570 0.153 0.000 2.436 220 I HA 0.299 4.467 4.170 -0.002 0.000 0.289 220 I C -0.504 175.700 176.117 0.145 0.000 1.010 220 I CA -0.997 60.383 61.300 0.133 0.000 1.098 220 I CB 2.178 40.262 38.000 0.141 0.000 1.266 220 I HN 0.095 nan 8.210 nan 0.000 0.434 221 V N 7.672 127.649 119.914 0.105 0.000 2.284 221 V HA 0.284 4.403 4.120 -0.002 0.000 0.274 221 V C -2.282 173.880 176.094 0.114 0.000 1.023 221 V CA -1.746 60.614 62.300 0.099 0.000 0.808 221 V CB 0.951 32.802 31.823 0.047 0.000 1.035 221 V HN 0.551 nan 8.190 nan 0.000 0.445 222 P HA 0.533 nan 4.420 nan 0.000 0.269 222 P C 0.373 177.755 177.300 0.137 0.000 1.209 222 P CA 0.502 63.729 63.100 0.212 0.000 0.776 222 P CB 1.037 32.919 31.700 0.303 0.000 0.876 223 G N 0.474 109.274 108.800 -0.001 0.000 2.336 223 G HA2 0.282 4.241 3.960 -0.002 0.000 0.300 223 G HA3 0.282 4.241 3.960 -0.002 0.000 0.300 223 G C -1.332 173.361 174.900 -0.346 0.000 1.375 223 G CA -0.947 43.924 45.100 -0.381 0.000 0.885 223 G HN 0.274 nan 8.290 nan 0.000 0.599 224 F N 0.463 120.307 119.950 -0.177 0.000 2.403 224 F HA 0.489 5.015 4.527 -0.002 0.000 0.320 224 F C 1.900 177.681 175.800 -0.032 0.000 1.176 224 F CA -0.033 57.886 58.000 -0.135 0.000 1.206 224 F CB 0.859 39.776 39.000 -0.139 0.000 1.235 224 F HN 0.657 nan 8.300 nan 0.000 0.565 225 G N 0.454 109.377 108.800 0.204 0.000 2.434 225 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.214 225 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.214 225 G C -0.913 174.059 174.900 0.119 0.000 1.202 225 G CA 0.489 45.679 45.100 0.150 0.000 0.788 225 G HN 0.464 nan 8.290 nan 0.000 0.539 226 P HA -0.069 nan 4.420 nan 0.000 0.220 226 P C 1.859 179.209 177.300 0.084 0.000 1.144 226 P CA 2.150 65.298 63.100 0.081 0.000 0.800 226 P CB -0.054 31.688 31.700 0.071 0.000 0.772 227 T N -4.039 110.579 114.554 0.108 0.000 3.252 227 T HA 0.318 4.667 4.350 -0.002 0.000 0.233 227 T C 1.932 176.659 174.700 0.046 0.000 0.975 227 T CA 0.577 62.721 62.100 0.074 0.000 1.318 227 T CB -1.112 67.802 68.868 0.076 0.000 1.014 227 T HN -0.084 nan 8.240 nan 0.000 0.418 228 A N 1.947 124.781 122.820 0.023 0.000 1.845 228 A HA 0.255 4.574 4.320 -0.002 0.000 0.215 228 A C 2.701 180.317 177.584 0.053 0.000 1.195 228 A CA 1.993 54.043 52.037 0.022 0.000 0.616 228 A CB -1.784 17.213 19.000 -0.006 0.000 0.832 228 A HN 0.691 nan 8.150 nan 0.000 0.443 229 G N -0.663 108.182 108.800 0.074 0.000 2.469 229 G HA2 -0.039 3.920 3.960 -0.002 0.000 0.220 229 G HA3 -0.039 3.920 3.960 -0.002 0.000 0.220 229 G C 1.681 176.629 174.900 0.080 0.000 1.136 229 G CA 1.663 46.823 45.100 0.100 0.000 0.759 229 G HN 0.853 nan 8.290 nan 0.000 0.562 230 A N 0.997 123.854 122.820 0.062 0.000 1.897 230 A HA 0.400 4.719 4.320 -0.002 0.000 0.215 230 A C 2.823 180.435 177.584 0.047 0.000 1.181 230 A CA 1.936 53.997 52.037 0.041 0.000 0.620 230 A CB -0.735 18.284 19.000 0.033 0.000 0.821 230 A HN 0.757 nan 8.150 nan 0.000 0.443 231 A N 0.304 123.158 122.820 0.056 0.000 1.883 231 A HA -0.144 4.175 4.320 -0.002 0.000 0.217 231 A C 2.119 179.768 177.584 0.107 0.000 1.186 231 A CA 1.633 53.715 52.037 0.075 0.000 0.624 231 A CB -0.674 18.370 19.000 0.075 0.000 0.822 231 A HN 0.503 nan 8.150 nan 0.000 0.444 232 I N -0.310 120.310 120.570 0.082 0.000 2.127 232 I HA -0.323 3.846 4.170 -0.002 0.000 0.241 232 I C 2.987 179.152 176.117 0.081 0.000 1.075 232 I CA 1.307 62.650 61.300 0.073 0.000 1.334 232 I CB -0.455 37.578 38.000 0.056 0.000 1.040 232 I HN 0.370 nan 8.210 nan 0.000 0.405 233 A N 0.261 123.119 122.820 0.063 0.000 2.019 233 A HA -0.194 4.125 4.320 -0.002 0.000 0.219 233 A C 2.269 179.875 177.584 0.037 0.000 1.164 233 A CA 2.148 54.209 52.037 0.040 0.000 0.644 233 A CB -0.559 18.448 19.000 0.010 0.000 0.805 233 A HN 0.556 nan 8.150 nan 0.000 0.449 234 S N -1.778 113.950 115.700 0.047 0.000 2.554 234 S HA 0.116 4.585 4.470 -0.002 0.000 0.226 234 S C 0.522 175.146 174.600 0.041 0.000 0.980 234 S CA -0.463 57.754 58.200 0.029 0.000 0.939 234 S CB -0.489 62.715 63.200 0.006 0.000 0.832 234 S HN 0.586 nan 8.310 nan 0.000 0.486 235 H N 1.812 120.880 119.070 -0.003 0.000 2.815 235 H HA 0.228 4.783 4.556 -0.002 0.000 0.350 235 H C 0.713 176.038 175.328 -0.005 0.000 1.080 235 H CA 0.784 56.830 56.048 -0.003 0.000 1.433 235 H CB 1.159 30.919 29.762 -0.002 0.000 1.432 235 H HN 0.265 nan 8.280 nan 0.000 0.592 236 E N 2.119 122.201 120.200 -0.197 0.000 2.482 236 E HA -0.076 4.273 4.350 -0.002 0.000 0.196 236 E C 0.389 177.057 176.600 0.113 0.000 1.047 236 E CA 0.590 56.962 56.400 -0.047 0.000 0.869 236 E CB 0.265 29.886 29.700 -0.130 0.000 0.836 236 E HN 0.581 nan 8.360 nan 0.000 0.520 237 D N -1.220 119.429 120.400 0.416 0.000 2.513 237 D HA 0.085 4.723 4.640 -0.002 0.000 0.222 237 D C -0.984 175.396 176.300 0.133 0.000 1.210 237 D CA -0.034 54.123 54.000 0.261 0.000 0.825 237 D CB 0.701 41.672 40.800 0.285 0.000 1.037 237 D HN -0.153 nan 8.370 nan 0.000 0.506 238 V N 1.614 121.616 119.914 0.147 0.000 2.432 238 V HA 0.171 4.290 4.120 -0.002 0.000 0.275 238 V C 0.893 176.993 176.094 0.011 0.000 1.043 238 V CA -0.287 62.021 62.300 0.014 0.000 0.925 238 V CB 1.735 33.563 31.823 0.009 0.000 0.985 238 V HN 0.069 nan 8.190 nan 0.000 0.466 239 D N 2.799 123.181 120.400 -0.030 0.000 2.305 239 D HA 0.070 4.708 4.640 -0.002 0.000 0.206 239 D C 0.742 177.020 176.300 -0.037 0.000 0.974 239 D CA 0.798 54.778 54.000 -0.033 0.000 0.871 239 D CB 0.621 41.382 40.800 -0.065 0.000 0.947 239 D HN 0.387 nan 8.370 nan 0.000 0.516 240 K N 0.809 121.186 120.400 -0.039 0.000 2.557 240 K HA 0.284 4.603 4.320 -0.002 0.000 0.257 240 K C -2.063 174.522 176.600 -0.026 0.000 0.933 240 K CA -0.518 55.738 56.287 -0.052 0.000 0.820 240 K CB 2.752 35.195 32.500 -0.095 0.000 1.330 240 K HN -0.147 nan 8.250 nan 0.000 0.432 241 V N 2.493 122.396 119.914 -0.018 0.000 2.540 241 V HA 0.850 4.969 4.120 -0.002 0.000 0.302 241 V C -1.271 174.845 176.094 0.037 0.000 1.035 241 V CA -0.364 61.951 62.300 0.025 0.000 0.873 241 V CB 1.536 33.385 31.823 0.043 0.000 0.992 241 V HN 0.857 nan 8.190 nan 0.000 0.428 242 A N 6.646 129.518 122.820 0.086 0.000 2.319 242 A HA 0.826 5.145 4.320 -0.002 0.000 0.310 242 A C -1.267 176.431 177.584 0.191 0.000 1.152 242 A CA -0.457 51.650 52.037 0.116 0.000 0.783 242 A CB 0.881 19.957 19.000 0.127 0.000 1.184 242 A HN 1.209 nan 8.150 nan 0.000 0.474 243 F N 2.302 122.279 119.950 0.045 0.000 2.518 243 F HA 0.660 5.186 4.527 -0.002 0.000 0.323 243 F C -0.327 175.507 175.800 0.057 0.000 1.129 243 F CA -0.009 58.019 58.000 0.046 0.000 0.920 243 F CB 2.144 41.161 39.000 0.029 0.000 1.160 243 F HN 0.408 nan 8.300 nan 0.000 0.440 244 T N 4.854 119.005 114.554 -0.673 0.000 2.792 244 T HA 0.794 5.143 4.350 -0.002 0.000 0.280 244 T C -0.084 174.063 174.700 -0.922 0.000 0.990 244 T CA -0.149 61.656 62.100 -0.492 0.000 0.960 244 T CB 1.201 69.959 68.868 -0.184 0.000 0.939 244 T HN 1.110 nan 8.240 nan 0.000 0.439 245 G N 1.850 110.369 108.800 -0.467 0.000 2.399 245 G HA2 0.403 4.362 3.960 -0.002 0.000 0.256 245 G HA3 0.403 4.362 3.960 -0.002 0.000 0.256 245 G C -0.662 174.295 174.900 0.095 0.000 1.236 245 G CA -0.318 44.622 45.100 -0.267 0.000 0.914 245 G HN 0.909 nan 8.290 nan 0.000 0.482 246 S N -0.292 115.511 115.700 0.173 0.000 2.565 246 S HA 0.434 4.903 4.470 -0.002 0.000 0.276 246 S C 1.384 176.098 174.600 0.190 0.000 1.326 246 S CA 1.030 59.296 58.200 0.112 0.000 1.045 246 S CB 1.315 64.552 63.200 0.061 0.000 0.918 246 S HN 0.862 nan 8.310 nan 0.000 0.505 247 T N 1.839 116.497 114.554 0.174 0.000 2.721 247 T HA -0.208 4.140 4.350 -0.002 0.000 0.268 247 T C 1.602 176.343 174.700 0.069 0.000 1.038 247 T CA 2.039 64.232 62.100 0.155 0.000 1.145 247 T CB -0.575 68.420 68.868 0.212 0.000 0.858 247 T HN 0.896 nan 8.240 nan 0.000 0.459 248 E N 0.187 120.425 120.200 0.063 0.000 2.058 248 E HA -0.162 4.187 4.350 -0.002 0.000 0.194 248 E C 2.056 178.634 176.600 -0.037 0.000 0.997 248 E CA 1.191 57.601 56.400 0.016 0.000 0.801 248 E CB -0.069 29.649 29.700 0.031 0.000 0.746 248 E HN 0.316 nan 8.360 nan 0.000 0.450 249 I N 0.970 121.513 120.570 -0.046 0.000 2.286 249 I HA -0.108 4.061 4.170 -0.002 0.000 0.245 249 I C 2.639 178.478 176.117 -0.464 0.000 1.104 249 I CA 1.350 62.526 61.300 -0.207 0.000 1.397 249 I CB -1.798 36.123 38.000 -0.132 0.000 1.072 249 I HN 0.291 nan 8.210 nan 0.000 0.417 250 G N 1.053 109.586 108.800 -0.447 0.000 2.596 250 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.223 250 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.223 250 G C 1.916 176.678 174.900 -0.230 0.000 1.120 250 G CA 0.693 45.572 45.100 -0.368 0.000 0.752 250 G HN 0.325 nan 8.290 nan 0.000 0.596 251 R N -0.434 119.975 120.500 -0.152 0.000 2.096 251 R HA -0.029 4.310 4.340 -0.002 0.000 0.235 251 R C 2.746 178.973 176.300 -0.122 0.000 1.127 251 R CA 1.291 57.327 56.100 -0.107 0.000 0.968 251 R CB -0.438 29.820 30.300 -0.071 0.000 0.861 251 R HN 0.387 nan 8.270 nan 0.000 0.440 252 V N 1.391 121.211 119.914 -0.156 0.000 2.427 252 V HA -0.237 3.882 4.120 -0.002 0.000 0.248 252 V C 2.360 178.366 176.094 -0.147 0.000 1.051 252 V CA 1.299 63.518 62.300 -0.135 0.000 1.048 252 V CB -0.426 31.317 31.823 -0.133 0.000 0.666 252 V HN 0.219 nan 8.190 nan 0.000 0.456 253 I N 0.052 120.484 120.570 -0.229 0.000 2.142 253 I HA -0.286 3.883 4.170 -0.002 0.000 0.240 253 I C 2.574 178.626 176.117 -0.108 0.000 1.078 253 I CA 1.838 63.025 61.300 -0.189 0.000 1.343 253 I CB -1.231 36.602 38.000 -0.279 0.000 1.046 253 I HN 0.426 nan 8.210 nan 0.000 0.405 254 Q N 0.387 120.125 119.800 -0.103 0.000 2.124 254 Q HA -0.151 4.188 4.340 -0.002 0.000 0.202 254 Q C 2.351 178.318 176.000 -0.055 0.000 0.977 254 Q CA 1.533 57.296 55.803 -0.066 0.000 0.850 254 Q CB 0.180 28.883 28.738 -0.059 0.000 0.901 254 Q HN 0.334 nan 8.270 nan 0.000 0.429 255 V N 0.635 120.513 119.914 -0.060 0.000 2.343 255 V HA -0.267 3.852 4.120 -0.002 0.000 0.247 255 V C 2.285 178.355 176.094 -0.041 0.000 1.051 255 V CA 1.724 63.995 62.300 -0.048 0.000 1.036 255 V CB -0.993 30.801 31.823 -0.048 0.000 0.654 255 V HN 0.477 nan 8.190 nan 0.000 0.451 256 A N 0.085 122.878 122.820 -0.045 0.000 1.877 256 A HA -0.127 4.192 4.320 -0.002 0.000 0.216 256 A C 2.456 180.025 177.584 -0.024 0.000 1.186 256 A CA 2.143 54.160 52.037 -0.033 0.000 0.620 256 A CB -0.865 18.116 19.000 -0.033 0.000 0.822 256 A HN 0.561 nan 8.150 nan 0.000 0.443 257 A N -0.389 122.415 122.820 -0.027 0.000 1.859 257 A HA 0.025 4.344 4.320 -0.002 0.000 0.217 257 A C 2.501 180.073 177.584 -0.020 0.000 1.198 257 A CA 2.256 54.281 52.037 -0.020 0.000 0.629 257 A CB -1.618 17.368 19.000 -0.024 0.000 0.830 257 A HN 0.870 nan 8.150 nan 0.000 0.446 258 G N -1.225 107.560 108.800 -0.025 0.000 2.450 258 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.220 258 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.220 258 G C 1.729 176.616 174.900 -0.022 0.000 1.130 258 G CA 1.326 46.411 45.100 -0.024 0.000 0.760 258 G HN 0.498 nan 8.290 nan 0.000 0.557 259 S N 0.098 115.784 115.700 -0.023 0.000 2.481 259 S HA -0.010 4.459 4.470 -0.002 0.000 0.231 259 S C 2.332 176.920 174.600 -0.020 0.000 0.996 259 S CA 1.182 59.369 58.200 -0.022 0.000 0.942 259 S CB -0.033 63.153 63.200 -0.023 0.000 0.768 259 S HN 0.677 nan 8.310 nan 0.000 0.520 260 S N 2.883 118.572 115.700 -0.018 0.000 3.096 260 S HA 0.123 4.591 4.470 -0.002 0.000 0.169 260 S C 0.897 175.489 174.600 -0.014 0.000 0.736 260 S CA 0.073 58.262 58.200 -0.018 0.000 0.976 260 S CB -0.521 62.671 63.200 -0.014 0.000 0.705 260 S HN 0.461 nan 8.310 nan 0.000 0.666 261 N N 1.453 120.149 118.700 -0.007 0.000 2.238 261 N HA 0.262 5.001 4.740 -0.002 0.000 0.222 261 N C 0.218 175.725 175.510 -0.004 0.000 1.133 261 N CA -0.101 52.948 53.050 -0.002 0.000 0.854 261 N CB -0.573 37.919 38.487 0.009 0.000 1.041 261 N HN 0.652 nan 8.380 nan 0.000 0.510 262 L N -0.383 120.834 121.223 -0.010 0.000 3.843 262 L HA -0.295 4.043 4.340 -0.002 0.000 0.411 262 L C -0.161 176.700 176.870 -0.015 0.000 1.205 262 L CA 0.589 55.421 54.840 -0.014 0.000 0.945 262 L CB -1.790 40.260 42.059 -0.015 0.000 1.929 262 L HN 0.454 nan 8.230 nan 0.000 0.934 263 K N 0.071 120.465 120.400 -0.011 0.000 2.518 263 K HA 0.319 4.637 4.320 -0.002 0.000 0.276 263 K C 0.373 176.957 176.600 -0.028 0.000 0.974 263 K CA -0.420 55.858 56.287 -0.015 0.000 0.986 263 K CB 0.380 32.877 32.500 -0.005 0.000 0.901 263 K HN 0.050 nan 8.250 nan 0.000 0.497 264 R N 1.190 121.665 120.500 -0.041 0.000 2.590 264 R HA 0.201 4.540 4.340 -0.002 0.000 0.274 264 R C -0.610 175.654 176.300 -0.061 0.000 1.061 264 R CA -0.289 55.777 56.100 -0.057 0.000 1.081 264 R CB 0.887 31.140 30.300 -0.077 0.000 0.984 264 R HN 0.438 nan 8.270 nan 0.000 0.448 265 V N 2.146 122.025 119.914 -0.057 0.000 2.588 265 V HA 0.508 4.627 4.120 -0.002 0.000 0.304 265 V C -0.338 175.729 176.094 -0.044 0.000 1.042 265 V CA -0.738 61.537 62.300 -0.042 0.000 0.877 265 V CB 2.101 33.907 31.823 -0.028 0.000 0.996 265 V HN 0.997 nan 8.190 nan 0.000 0.425 266 T N 3.037 117.573 114.554 -0.030 0.000 2.908 266 T HA 0.883 5.232 4.350 -0.002 0.000 0.290 266 T C -0.973 173.768 174.700 0.067 0.000 1.034 266 T CA -0.766 61.330 62.100 -0.006 0.000 1.010 266 T CB 1.852 70.696 68.868 -0.040 0.000 1.068 266 T HN 0.375 nan 8.240 nan 0.000 0.481 267 L N 1.445 122.718 121.223 0.084 0.000 2.436 267 L HA 0.545 4.884 4.340 -0.002 0.000 0.268 267 L C -0.470 176.488 176.870 0.146 0.000 0.974 267 L CA -0.882 54.054 54.840 0.160 0.000 0.826 267 L CB 2.404 44.549 42.059 0.143 0.000 1.291 267 L HN 0.680 nan 8.230 nan 0.000 0.406 268 E N 4.918 125.226 120.200 0.180 0.000 2.149 268 E HA 0.501 4.850 4.350 -0.002 0.000 0.255 268 E C -0.775 175.922 176.600 0.162 0.000 0.888 268 E CA -0.243 56.255 56.400 0.163 0.000 0.742 268 E CB 2.208 32.036 29.700 0.213 0.000 1.164 268 E HN 0.469 nan 8.360 nan 0.000 0.422 269 L N 0.244 121.563 121.223 0.161 0.000 2.664 269 L HA 0.594 4.933 4.340 -0.002 0.000 0.253 269 L C 1.263 178.203 176.870 0.117 0.000 1.293 269 L CA -1.095 53.848 54.840 0.171 0.000 1.280 269 L CB 0.032 42.213 42.059 0.203 0.000 1.993 269 L HN 0.408 nan 8.230 nan 0.000 0.577 270 G N -1.467 107.406 108.800 0.121 0.000 2.631 270 G HA2 0.493 4.452 3.960 -0.002 0.000 0.271 270 G HA3 0.493 4.452 3.960 -0.002 0.000 0.271 270 G C -0.483 174.176 174.900 -0.402 0.000 1.302 270 G CA 0.297 45.337 45.100 -0.099 0.000 1.002 270 G HN 0.808 nan 8.290 nan 0.000 0.519 271 G N -1.821 106.480 108.800 -0.832 0.000 2.677 271 G HA2 0.507 4.466 3.960 -0.002 0.000 0.291 271 G HA3 0.507 4.466 3.960 -0.002 0.000 0.291 271 G C -1.267 173.227 174.900 -0.676 0.000 1.435 271 G CA -0.607 44.050 45.100 -0.739 0.000 0.826 271 G HN 0.610 nan 8.290 nan 0.000 0.491 272 K N 0.567 120.821 120.400 -0.242 0.000 3.306 272 K HA 0.410 4.728 4.320 -0.002 0.000 0.169 272 K C -0.147 176.509 176.600 0.094 0.000 1.110 272 K CA -0.318 55.961 56.287 -0.012 0.000 0.783 272 K CB 0.247 32.835 32.500 0.147 0.000 0.958 272 K HN 0.436 nan 8.250 nan 0.000 0.581 273 S N 3.323 119.090 115.700 0.110 0.000 2.533 273 S HA 0.237 4.706 4.470 -0.002 0.000 0.282 273 S C -2.365 172.369 174.600 0.224 0.000 1.304 273 S CA -0.743 57.569 58.200 0.186 0.000 1.063 273 S CB 0.467 63.837 63.200 0.283 0.000 0.881 273 S HN 0.366 nan 8.310 nan 0.000 0.493 274 P HA 0.189 nan 4.420 nan 0.000 0.285 274 P C -1.068 176.441 177.300 0.348 0.000 1.259 274 P CA -0.572 62.732 63.100 0.340 0.000 0.794 274 P CB 0.408 32.303 31.700 0.326 0.000 0.940 275 N N 3.548 122.443 118.700 0.326 0.000 2.518 275 N HA 0.348 5.087 4.740 -0.002 0.000 0.254 275 N C -0.911 174.780 175.510 0.301 0.000 0.979 275 N CA -0.618 52.622 53.050 0.317 0.000 0.930 275 N CB 0.497 39.047 38.487 0.106 0.000 1.152 275 N HN 0.297 nan 8.380 nan 0.000 0.505 276 I N 4.867 125.631 120.570 0.323 0.000 2.307 276 I HA 0.291 4.460 4.170 -0.002 0.000 0.289 276 I C -0.167 176.133 176.117 0.305 0.000 1.021 276 I CA -0.748 60.707 61.300 0.258 0.000 1.224 276 I CB 1.200 39.246 38.000 0.077 0.000 1.376 276 I HN 0.400 nan 8.210 nan 0.000 0.470 277 I N 6.980 127.705 120.570 0.258 0.000 2.287 277 I HA 0.270 4.439 4.170 -0.002 0.000 0.290 277 I C 0.318 176.607 176.117 0.287 0.000 1.069 277 I CA -0.402 61.008 61.300 0.183 0.000 1.237 277 I CB 0.537 38.433 38.000 -0.173 0.000 1.418 277 I HN 0.478 nan 8.210 nan 0.000 0.481 278 M N 3.827 123.615 119.600 0.314 0.000 2.226 278 M HA 0.082 4.561 4.480 -0.002 0.000 0.324 278 M C 1.691 178.091 176.300 0.166 0.000 1.112 278 M CA 0.110 55.580 55.300 0.284 0.000 1.176 278 M CB 0.482 33.232 32.600 0.250 0.000 1.430 278 M HN 0.659 nan 8.290 nan 0.000 0.462 279 S N 0.174 115.935 115.700 0.103 0.000 2.474 279 S HA -0.135 4.334 4.470 -0.002 0.000 0.235 279 S C 0.725 175.378 174.600 0.088 0.000 0.997 279 S CA 1.172 59.408 58.200 0.059 0.000 0.949 279 S CB -0.500 62.710 63.200 0.016 0.000 0.766 279 S HN 0.738 nan 8.310 nan 0.000 0.517 280 D N 1.445 121.912 120.400 0.111 0.000 2.340 280 D HA 0.404 5.043 4.640 -0.002 0.000 0.217 280 D C 0.564 176.953 176.300 0.149 0.000 1.081 280 D CA 0.011 54.078 54.000 0.112 0.000 0.842 280 D CB -0.296 40.560 40.800 0.094 0.000 0.934 280 D HN 0.490 nan 8.370 nan 0.000 0.511 281 A N 0.491 123.426 122.820 0.192 0.000 2.425 281 A HA 0.118 4.437 4.320 -0.002 0.000 0.242 281 A C 0.357 178.091 177.584 0.250 0.000 1.077 281 A CA -0.322 51.875 52.037 0.267 0.000 0.781 281 A CB 0.158 19.359 19.000 0.336 0.000 1.020 281 A HN 0.222 nan 8.150 nan 0.000 0.494 282 D N 1.982 122.566 120.400 0.307 0.000 2.363 282 D HA 0.079 4.718 4.640 -0.002 0.000 0.263 282 D C 1.077 177.553 176.300 0.293 0.000 1.258 282 D CA -0.139 54.027 54.000 0.277 0.000 0.907 282 D CB 0.520 41.499 40.800 0.298 0.000 1.107 282 D HN 0.516 nan 8.370 nan 0.000 0.495 283 M N 4.574 124.301 119.600 0.211 0.000 2.065 283 M HA -0.200 4.278 4.480 -0.002 0.000 0.259 283 M C 1.141 177.536 176.300 0.157 0.000 1.071 283 M CA 1.709 57.123 55.300 0.189 0.000 1.109 283 M CB -0.257 32.425 32.600 0.137 0.000 1.313 283 M HN 0.314 nan 8.290 nan 0.000 0.408 284 D N -0.797 119.690 120.400 0.145 0.000 2.104 284 D HA -0.243 4.396 4.640 -0.002 0.000 0.194 284 D C 1.882 178.285 176.300 0.173 0.000 0.994 284 D CA 1.521 55.589 54.000 0.113 0.000 0.830 284 D CB -0.811 40.057 40.800 0.113 0.000 0.959 284 D HN 0.667 nan 8.370 nan 0.000 0.452 285 W N 1.822 123.164 121.300 0.070 0.000 2.355 285 W HA -0.211 4.447 4.660 -0.002 0.000 0.309 285 W C 2.226 178.803 176.519 0.098 0.000 1.206 285 W CA 1.696 59.108 57.345 0.113 0.000 1.284 285 W CB -0.097 29.471 29.460 0.179 0.000 1.145 285 W HN -0.024 nan 8.180 nan 0.000 0.502 286 A N 0.406 123.284 122.820 0.096 0.000 1.908 286 A HA -0.204 4.114 4.320 -0.002 0.000 0.218 286 A C 2.048 179.529 177.584 -0.172 0.000 1.181 286 A CA 2.353 54.238 52.037 -0.253 0.000 0.627 286 A CB -1.196 17.814 19.000 0.017 0.000 0.818 286 A HN 0.176 nan 8.150 nan 0.000 0.445 287 V N -0.144 119.717 119.914 -0.087 0.000 2.295 287 V HA -0.233 3.886 4.120 -0.002 0.000 0.246 287 V C 2.645 178.611 176.094 -0.213 0.000 1.049 287 V CA 2.447 64.564 62.300 -0.304 0.000 1.024 287 V CB -0.695 30.907 31.823 -0.369 0.000 0.648 287 V HN 0.673 nan 8.190 nan 0.000 0.447 288 E N -0.062 120.030 120.200 -0.181 0.000 2.047 288 E HA -0.195 4.154 4.350 -0.002 0.000 0.191 288 E C 2.301 178.809 176.600 -0.152 0.000 0.987 288 E CA 1.290 57.600 56.400 -0.150 0.000 0.799 288 E CB -0.294 29.322 29.700 -0.140 0.000 0.752 288 E HN 0.491 nan 8.360 nan 0.000 0.449 289 Q N -0.211 119.365 119.800 -0.374 0.000 2.124 289 Q HA -0.083 4.256 4.340 -0.002 0.000 0.202 289 Q C 2.128 178.057 176.000 -0.118 0.000 0.977 289 Q CA 1.511 57.149 55.803 -0.275 0.000 0.850 289 Q CB -0.541 27.951 28.738 -0.409 0.000 0.901 289 Q HN 0.378 nan 8.270 nan 0.000 0.429 290 A N 0.029 122.737 122.820 -0.187 0.000 1.969 290 A HA -0.217 4.102 4.320 -0.002 0.000 0.218 290 A C 1.909 179.479 177.584 -0.025 0.000 1.169 290 A CA 1.816 53.785 52.037 -0.113 0.000 0.635 290 A CB -0.691 18.366 19.000 0.096 0.000 0.810 290 A HN 0.483 nan 8.150 nan 0.000 0.445 291 H N -1.624 117.443 119.070 -0.005 0.000 2.326 291 H HA -0.107 4.448 4.556 -0.002 0.000 0.301 291 H C 1.717 177.190 175.328 0.241 0.000 1.081 291 H CA 2.030 58.177 56.048 0.165 0.000 1.334 291 H CB -0.391 29.432 29.762 0.102 0.000 1.385 291 H HN 0.473 nan 8.280 nan 0.000 0.504 292 F N 0.780 120.775 119.950 0.074 0.000 2.095 292 F HA -0.220 4.306 4.527 -0.002 0.000 0.298 292 F C 2.560 178.340 175.800 -0.033 0.000 1.104 292 F CA 1.510 59.538 58.000 0.048 0.000 1.232 292 F CB -0.589 38.406 39.000 -0.009 0.000 0.987 292 F HN 0.306 nan 8.300 nan 0.000 0.475 293 A N 0.506 123.147 122.820 -0.298 0.000 1.986 293 A HA -0.207 4.112 4.320 -0.002 0.000 0.220 293 A C 2.162 179.468 177.584 -0.463 0.000 1.171 293 A CA 1.925 53.578 52.037 -0.640 0.000 0.640 293 A CB -0.919 17.372 19.000 -1.181 0.000 0.811 293 A HN 0.564 nan 8.150 nan 0.000 0.451 294 L N -2.458 118.532 121.223 -0.388 0.000 2.269 294 L HA 0.228 4.567 4.340 -0.002 0.000 0.200 294 L C 2.023 178.617 176.870 -0.460 0.000 1.069 294 L CA 1.491 56.060 54.840 -0.452 0.000 0.804 294 L CB -0.826 40.865 42.059 -0.613 0.000 0.987 294 L HN 0.410 nan 8.230 nan 0.000 0.468 295 F N -0.535 119.240 119.950 -0.292 0.000 2.615 295 F HA -0.042 4.484 4.527 -0.002 0.000 0.297 295 F C 1.145 176.855 175.800 -0.149 0.000 1.124 295 F CA -0.147 57.693 58.000 -0.266 0.000 1.451 295 F CB -0.239 38.476 39.000 -0.475 0.000 1.103 295 F HN -0.075 nan 8.300 nan 0.000 0.569 296 F N 2.045 121.920 119.950 -0.124 0.000 2.629 296 F HA -0.078 4.448 4.527 -0.002 0.000 0.369 296 F C 1.226 176.964 175.800 -0.104 0.000 1.125 296 F CA 0.008 57.941 58.000 -0.112 0.000 1.330 296 F CB 0.126 38.906 39.000 -0.368 0.000 1.071 296 F HN 0.074 nan 8.300 nan 0.000 0.595 297 N N 3.297 121.416 118.700 -0.968 0.000 2.725 297 N HA -0.297 4.442 4.740 -0.002 0.000 0.251 297 N C 0.011 175.282 175.510 -0.398 0.000 1.031 297 N CA 1.369 53.971 53.050 -0.747 0.000 0.720 297 N CB -1.025 37.002 38.487 -0.766 0.000 0.930 297 N HN 0.744 nan 8.380 nan 0.000 0.543 298 Q N -2.123 117.530 119.800 -0.246 0.000 2.480 298 Q HA -0.184 4.155 4.340 -0.002 0.000 0.265 298 Q C 1.180 177.101 176.000 -0.131 0.000 1.072 298 Q CA 2.237 57.968 55.803 -0.120 0.000 1.018 298 Q CB -1.833 26.834 28.738 -0.119 0.000 1.433 298 Q HN 1.146 nan 8.270 nan 0.000 0.513 299 G N -1.011 107.681 108.800 -0.181 0.000 2.168 299 G HA2 -0.394 3.565 3.960 -0.002 0.000 0.263 299 G HA3 -0.394 3.565 3.960 -0.002 0.000 0.263 299 G C 0.084 174.711 174.900 -0.455 0.000 0.977 299 G CA 0.478 45.426 45.100 -0.253 0.000 0.659 299 G HN 0.469 nan 8.290 nan 0.000 0.533 300 Q N -0.098 119.362 119.800 -0.567 0.000 3.150 300 Q HA 0.487 4.826 4.340 -0.002 0.000 0.297 300 Q C -0.256 175.146 176.000 -0.996 0.000 1.382 300 Q CA -0.131 54.982 55.803 -1.149 0.000 1.059 300 Q CB 0.378 28.810 28.738 -0.510 0.000 1.559 300 Q HN 0.375 nan 8.270 nan 0.000 0.548 301 C N -0.214 118.640 119.300 -0.743 0.000 2.446 301 C HA 0.205 4.664 4.460 -0.002 0.000 0.329 301 C C 1.528 176.622 174.990 0.173 0.000 1.166 301 C CA -0.920 58.068 59.018 -0.050 0.000 1.341 301 C CB 0.786 28.612 27.740 0.144 0.000 1.970 301 C HN 0.808 nan 8.230 nan 0.000 0.452 302 C N 0.963 120.502 119.300 0.399 0.000 2.409 302 C HA -0.117 4.342 4.460 -0.002 0.000 0.284 302 C C 2.133 177.303 174.990 0.300 0.000 1.354 302 C CA 1.145 60.396 59.018 0.389 0.000 1.787 302 C CB -1.706 26.219 27.740 0.308 0.000 1.900 302 C HN 1.007 nan 8.230 nan 0.000 0.520 303 C N 0.150 119.681 119.300 0.385 0.000 2.778 303 C HA 0.690 5.149 4.460 -0.002 0.000 0.294 303 C C 1.244 176.494 174.990 0.434 0.000 1.331 303 C CA -1.093 58.192 59.018 0.446 0.000 1.741 303 C CB -2.177 25.984 27.740 0.703 0.000 2.106 303 C HN 0.505 nan 8.230 nan 0.000 0.603 304 A N 1.231 124.204 122.820 0.256 0.000 2.587 304 A HA 0.423 4.742 4.320 -0.002 0.000 0.235 304 A C 1.130 178.791 177.584 0.128 0.000 1.044 304 A CA 0.921 53.036 52.037 0.130 0.000 0.754 304 A CB -0.152 18.833 19.000 -0.025 0.000 0.968 304 A HN 1.193 nan 8.150 nan 0.000 0.509 305 G N 1.655 110.423 108.800 -0.053 0.000 2.916 305 G HA2 0.349 4.308 3.960 -0.002 0.000 0.280 305 G HA3 0.349 4.308 3.960 -0.002 0.000 0.280 305 G C 0.852 175.674 174.900 -0.130 0.000 0.758 305 G CA 0.387 45.406 45.100 -0.136 0.000 1.993 305 G HN 1.226 nan 8.290 nan 0.000 0.564 306 S N 0.891 116.561 115.700 -0.050 0.000 2.556 306 S HA 0.236 4.705 4.470 -0.002 0.000 0.216 306 S C 0.860 175.412 174.600 -0.080 0.000 0.970 306 S CA -0.478 57.669 58.200 -0.090 0.000 0.912 306 S CB 0.492 63.647 63.200 -0.075 0.000 0.790 306 S HN 0.405 nan 8.310 nan 0.000 0.504 307 R N 1.738 122.203 120.500 -0.058 0.000 2.412 307 R HA 0.344 4.683 4.340 -0.002 0.000 0.304 307 R C -1.243 174.941 176.300 -0.193 0.000 1.066 307 R CA -0.137 55.859 56.100 -0.172 0.000 0.923 307 R CB 1.440 31.668 30.300 -0.121 0.000 1.156 307 R HN 0.125 nan 8.270 nan 0.000 0.513 308 T N 4.120 118.547 114.554 -0.211 0.000 2.811 308 T HA 0.286 4.635 4.350 -0.002 0.000 0.309 308 T C -0.203 174.412 174.700 -0.143 0.000 1.005 308 T CA -0.191 61.850 62.100 -0.098 0.000 0.955 308 T CB -0.085 68.775 68.868 -0.014 0.000 0.970 308 T HN 0.188 nan 8.240 nan 0.000 0.496 309 F N 2.482 122.475 119.950 0.070 0.000 2.420 309 F HA 0.450 4.976 4.527 -0.002 0.000 0.352 309 F C 0.348 176.323 175.800 0.291 0.000 1.108 309 F CA -0.767 57.347 58.000 0.191 0.000 1.162 309 F CB 0.884 39.896 39.000 0.021 0.000 1.118 309 F HN 0.181 nan 8.300 nan 0.000 0.510 310 V N 3.708 123.894 119.914 0.453 0.000 2.483 310 V HA 0.250 4.369 4.120 -0.002 0.000 0.297 310 V C -0.149 175.849 176.094 -0.160 0.000 1.027 310 V CA -1.159 61.206 62.300 0.108 0.000 0.855 310 V CB 1.446 33.164 31.823 -0.175 0.000 0.995 310 V HN 0.674 nan 8.190 nan 0.000 0.424 311 Q N 2.599 122.080 119.800 -0.532 0.000 2.315 311 Q HA -0.003 4.335 4.340 -0.002 0.000 0.289 311 Q C 1.513 177.281 176.000 -0.387 0.000 1.044 311 Q CA 0.544 55.762 55.803 -0.976 0.000 0.920 311 Q CB 0.784 29.178 28.738 -0.574 0.000 1.214 311 Q HN 0.928 nan 8.270 nan 0.000 0.392 312 E N 2.437 122.420 120.200 -0.362 0.000 2.130 312 E HA -0.324 4.024 4.350 -0.002 0.000 0.196 312 E C 0.373 176.953 176.600 -0.033 0.000 0.998 312 E CA 1.760 58.073 56.400 -0.145 0.000 0.806 312 E CB -0.039 29.573 29.700 -0.147 0.000 0.738 312 E HN 0.669 nan 8.360 nan 0.000 0.459 313 D N 1.087 121.454 120.400 -0.056 0.000 2.218 313 D HA -0.115 4.523 4.640 -0.002 0.000 0.204 313 D C 1.984 178.304 176.300 0.034 0.000 0.976 313 D CA 1.538 55.535 54.000 -0.005 0.000 0.853 313 D CB -0.082 40.711 40.800 -0.012 0.000 0.939 313 D HN 0.637 nan 8.370 nan 0.000 0.481 314 I N -3.255 117.338 120.570 0.038 0.000 4.025 314 I HA 0.179 4.348 4.170 -0.002 0.000 0.336 314 I C 1.750 177.940 176.117 0.122 0.000 1.390 314 I CA -0.517 60.830 61.300 0.077 0.000 1.099 314 I CB -0.167 37.878 38.000 0.075 0.000 1.049 314 I HN -0.204 nan 8.210 nan 0.000 0.394 315 Y N 2.716 123.017 120.300 0.001 0.000 2.097 315 Y HA -0.285 4.263 4.550 -0.002 0.000 0.282 315 Y C 2.102 178.065 175.900 0.106 0.000 1.152 315 Y CA 2.192 60.312 58.100 0.032 0.000 1.136 315 Y CB -0.044 38.410 38.460 -0.010 0.000 0.975 315 Y HN 0.201 nan 8.280 nan 0.000 0.498 316 D N 0.017 120.500 120.400 0.137 0.000 2.097 316 D HA -0.212 4.427 4.640 -0.002 0.000 0.195 316 D C 2.067 178.358 176.300 -0.015 0.000 0.989 316 D CA 1.680 55.705 54.000 0.042 0.000 0.827 316 D CB -0.434 40.435 40.800 0.116 0.000 0.966 316 D HN 0.628 nan 8.370 nan 0.000 0.456 317 E N -0.222 119.998 120.200 0.033 0.000 2.077 317 E HA -0.190 4.159 4.350 -0.002 0.000 0.193 317 E C 2.109 178.712 176.600 0.005 0.000 0.989 317 E CA 0.565 56.977 56.400 0.021 0.000 0.800 317 E CB -0.239 29.489 29.700 0.047 0.000 0.746 317 E HN 0.199 nan 8.360 nan 0.000 0.452 318 F N 0.876 120.762 119.950 -0.107 0.000 2.095 318 F HA -0.222 4.304 4.527 -0.002 0.000 0.298 318 F C 2.100 177.797 175.800 -0.172 0.000 1.104 318 F CA 1.483 59.409 58.000 -0.123 0.000 1.232 318 F CB -0.190 38.740 39.000 -0.116 0.000 0.987 318 F HN -0.101 nan 8.300 nan 0.000 0.475 319 V N 0.262 120.133 119.914 -0.073 0.000 2.343 319 V HA -0.308 3.811 4.120 -0.002 0.000 0.247 319 V C 2.326 178.329 176.094 -0.151 0.000 1.051 319 V CA 2.251 64.451 62.300 -0.168 0.000 1.036 319 V CB -0.767 30.853 31.823 -0.339 0.000 0.654 319 V HN 0.424 nan 8.190 nan 0.000 0.451 320 E N 0.237 120.363 120.200 -0.124 0.000 2.051 320 E HA -0.236 4.113 4.350 -0.002 0.000 0.192 320 E C 2.491 179.012 176.600 -0.133 0.000 0.991 320 E CA 1.348 57.688 56.400 -0.099 0.000 0.799 320 E CB -0.049 29.613 29.700 -0.063 0.000 0.748 320 E HN 0.520 nan 8.360 nan 0.000 0.449 321 R N -0.068 120.325 120.500 -0.179 0.000 2.096 321 R HA -0.050 4.289 4.340 -0.002 0.000 0.235 321 R C 2.604 178.743 176.300 -0.269 0.000 1.127 321 R CA 1.285 57.255 56.100 -0.217 0.000 0.968 321 R CB -0.151 30.002 30.300 -0.244 0.000 0.861 321 R HN 0.061 nan 8.270 nan 0.000 0.440 322 S N 0.310 115.803 115.700 -0.346 0.000 2.368 322 S HA -0.080 4.389 4.470 -0.002 0.000 0.224 322 S C 2.077 176.609 174.600 -0.113 0.000 1.029 322 S CA 1.075 59.111 58.200 -0.273 0.000 0.988 322 S CB -0.027 62.992 63.200 -0.300 0.000 0.838 322 S HN 0.072 nan 8.310 nan 0.000 0.462 323 V N 1.996 121.849 119.914 -0.102 0.000 2.427 323 V HA -0.163 3.956 4.120 -0.002 0.000 0.248 323 V C 2.608 178.648 176.094 -0.091 0.000 1.051 323 V CA 1.567 63.827 62.300 -0.067 0.000 1.048 323 V CB -1.203 30.585 31.823 -0.058 0.000 0.666 323 V HN 0.518 nan 8.190 nan 0.000 0.456 324 A N 0.573 123.325 122.820 -0.113 0.000 1.883 324 A HA -0.289 4.029 4.320 -0.002 0.000 0.217 324 A C 2.320 179.808 177.584 -0.159 0.000 1.186 324 A CA 2.362 54.327 52.037 -0.121 0.000 0.624 324 A CB -0.560 18.369 19.000 -0.118 0.000 0.822 324 A HN 0.459 nan 8.150 nan 0.000 0.444 325 R N 0.095 120.471 120.500 -0.206 0.000 2.081 325 R HA -0.007 4.332 4.340 -0.002 0.000 0.235 325 R C 2.099 178.181 176.300 -0.363 0.000 1.131 325 R CA 1.955 57.857 56.100 -0.329 0.000 0.960 325 R CB -0.862 29.183 30.300 -0.426 0.000 0.856 325 R HN 0.403 nan 8.270 nan 0.000 0.436 326 A N 0.426 123.121 122.820 -0.209 0.000 1.929 326 A HA -0.080 4.239 4.320 -0.002 0.000 0.216 326 A C 1.950 179.421 177.584 -0.189 0.000 1.176 326 A CA 1.409 53.323 52.037 -0.204 0.000 0.628 326 A CB -0.332 18.623 19.000 -0.075 0.000 0.816 326 A HN 0.354 nan 8.150 nan 0.000 0.444 327 K N 0.395 120.713 120.400 -0.137 0.000 2.148 327 K HA -0.102 4.217 4.320 -0.002 0.000 0.204 327 K C 2.132 178.662 176.600 -0.117 0.000 1.050 327 K CA 1.507 57.729 56.287 -0.109 0.000 0.942 327 K CB -0.121 32.327 32.500 -0.086 0.000 0.724 327 K HN 0.654 nan 8.250 nan 0.000 0.446 328 S N 0.549 116.163 115.700 -0.143 0.000 2.528 328 S HA -0.029 4.440 4.470 -0.002 0.000 0.219 328 S C 0.881 175.400 174.600 -0.135 0.000 0.985 328 S CA -0.262 57.860 58.200 -0.131 0.000 0.914 328 S CB -0.060 63.057 63.200 -0.138 0.000 0.776 328 S HN 0.139 nan 8.310 nan 0.000 0.526 329 R N 2.018 122.418 120.500 -0.166 0.000 2.446 329 R HA 0.219 4.558 4.340 -0.002 0.000 0.325 329 R C -1.004 175.241 176.300 -0.091 0.000 0.997 329 R CA -0.131 55.887 56.100 -0.137 0.000 1.010 329 R CB 0.098 30.287 30.300 -0.185 0.000 0.946 329 R HN 0.171 nan 8.270 nan 0.000 0.422 330 V N 6.418 126.295 119.914 -0.061 0.000 2.470 330 V HA 0.085 4.204 4.120 -0.002 0.000 0.276 330 V C 0.116 176.192 176.094 -0.031 0.000 1.040 330 V CA -0.171 62.100 62.300 -0.048 0.000 1.008 330 V CB 1.217 33.016 31.823 -0.039 0.000 0.990 330 V HN 0.477 nan 8.190 nan 0.000 0.477 331 V N 5.105 124.996 119.914 -0.038 0.000 2.459 331 V HA 0.994 5.113 4.120 -0.002 0.000 0.295 331 V C 0.631 176.660 176.094 -0.108 0.000 1.029 331 V CA 0.576 62.870 62.300 -0.010 0.000 0.874 331 V CB 1.046 32.887 31.823 0.030 0.000 0.985 331 V HN 1.129 nan 8.190 nan 0.000 0.438 332 G N 3.575 112.308 108.800 -0.112 0.000 2.356 332 G HA2 0.118 4.077 3.960 -0.002 0.000 0.281 332 G HA3 0.118 4.077 3.960 -0.002 0.000 0.281 332 G C -0.938 173.905 174.900 -0.096 0.000 1.246 332 G CA -0.815 44.107 45.100 -0.297 0.000 0.889 332 G HN 0.584 nan 8.290 nan 0.000 0.486 333 N N 2.047 120.695 118.700 -0.086 0.000 2.365 333 N HA 0.131 4.870 4.740 -0.002 0.000 0.265 333 N C -0.777 174.765 175.510 0.053 0.000 1.288 333 N CA -0.998 52.080 53.050 0.046 0.000 0.869 333 N CB 1.442 39.958 38.487 0.047 0.000 1.071 333 N HN 0.131 nan 8.380 nan 0.000 0.480 334 P HA -0.104 nan 4.420 nan 0.000 0.225 334 P C 0.875 178.077 177.300 -0.162 0.000 1.148 334 P CA 1.178 64.207 63.100 -0.117 0.000 0.779 334 P CB -0.007 31.534 31.700 -0.264 0.000 0.780 335 F N -0.126 119.846 119.950 0.038 0.000 2.569 335 F HA 0.070 4.596 4.527 -0.002 0.000 0.295 335 F C 1.366 177.163 175.800 -0.005 0.000 1.115 335 F CA -0.082 57.917 58.000 -0.001 0.000 1.450 335 F CB -0.061 38.894 39.000 -0.074 0.000 1.107 335 F HN -0.133 nan 8.300 nan 0.000 0.563 336 D N 0.589 121.081 120.400 0.154 0.000 2.383 336 D HA -0.047 4.591 4.640 -0.002 0.000 0.252 336 D C 1.271 177.617 176.300 0.077 0.000 1.166 336 D CA 0.331 54.381 54.000 0.084 0.000 0.879 336 D CB 1.407 42.230 40.800 0.039 0.000 1.164 336 D HN 0.164 nan 8.370 nan 0.000 0.462 337 S N 3.665 119.409 115.700 0.073 0.000 2.474 337 S HA -0.110 4.359 4.470 -0.002 0.000 0.235 337 S C 1.425 176.053 174.600 0.047 0.000 0.997 337 S CA 0.642 58.888 58.200 0.076 0.000 0.949 337 S CB 0.027 63.268 63.200 0.069 0.000 0.766 337 S HN 0.493 nan 8.310 nan 0.000 0.517 338 K N 0.794 121.211 120.400 0.028 0.000 2.432 338 K HA 0.088 4.407 4.320 -0.002 0.000 0.196 338 K C -0.050 176.555 176.600 0.009 0.000 1.038 338 K CA 0.395 56.689 56.287 0.012 0.000 0.986 338 K CB -0.103 32.395 32.500 -0.003 0.000 0.782 338 K HN 0.314 nan 8.250 nan 0.000 0.485 339 T N 1.720 116.284 114.554 0.016 0.000 2.769 339 T HA 0.047 4.396 4.350 -0.002 0.000 0.293 339 T C 0.718 175.430 174.700 0.021 0.000 0.931 339 T CA 0.207 62.314 62.100 0.013 0.000 1.139 339 T CB 0.975 69.854 68.868 0.018 0.000 0.881 339 T HN 0.190 nan 8.240 nan 0.000 0.532 340 E N 2.210 122.420 120.200 0.018 0.000 2.276 340 E HA 0.037 4.386 4.350 -0.002 0.000 0.193 340 E C 0.818 177.433 176.600 0.024 0.000 0.983 340 E CA 0.221 56.641 56.400 0.033 0.000 0.861 340 E CB 0.567 30.291 29.700 0.039 0.000 0.817 340 E HN 0.543 nan 8.360 nan 0.000 0.485 341 Q N 0.452 120.268 119.800 0.026 0.000 2.290 341 Q HA 0.394 4.733 4.340 -0.002 0.000 0.269 341 Q C -0.481 175.577 176.000 0.096 0.000 1.016 341 Q CA -0.604 55.221 55.803 0.036 0.000 0.754 341 Q CB 1.643 30.410 28.738 0.049 0.000 1.247 341 Q HN 0.129 nan 8.270 nan 0.000 0.451 342 G N 3.328 112.155 108.800 0.045 0.000 2.509 342 G HA2 0.549 4.508 3.960 -0.002 0.000 0.269 342 G HA3 0.549 4.508 3.960 -0.002 0.000 0.269 342 G C -2.555 172.322 174.900 -0.039 0.000 1.416 342 G CA -0.977 44.175 45.100 0.086 0.000 1.052 342 G HN 0.521 nan 8.290 nan 0.000 0.542 343 P HA 0.234 nan 4.420 nan 0.000 0.278 343 P C -0.606 176.505 177.300 -0.315 0.000 1.266 343 P CA -0.585 62.031 63.100 -0.807 0.000 0.807 343 P CB 0.675 31.641 31.700 -1.222 0.000 1.094 344 Q N -0.156 119.537 119.800 -0.177 0.000 2.396 344 Q HA 0.081 4.420 4.340 -0.002 0.000 0.221 344 Q C 1.218 177.117 176.000 -0.167 0.000 1.025 344 Q CA -0.399 55.347 55.803 -0.094 0.000 0.946 344 Q CB 0.047 28.804 28.738 0.032 0.000 1.224 344 Q HN 0.172 nan 8.270 nan 0.000 0.539 345 V N 0.200 119.931 119.914 -0.304 0.000 2.548 345 V HA -0.152 3.967 4.120 -0.002 0.000 0.249 345 V C 0.147 175.995 176.094 -0.410 0.000 1.055 345 V CA 2.414 64.450 62.300 -0.440 0.000 1.065 345 V CB -0.072 31.172 31.823 -0.964 0.000 0.681 345 V HN 0.964 nan 8.190 nan 0.000 0.462 346 D N -3.100 116.972 120.400 -0.546 0.000 2.768 346 D HA 0.101 4.739 4.640 -0.002 0.000 0.327 346 D C 0.635 176.241 176.300 -1.157 0.000 1.302 346 D CA -0.102 53.444 54.000 -0.756 0.000 0.897 346 D CB 0.718 41.221 40.800 -0.495 0.000 1.420 346 D HN -0.049 nan 8.370 nan 0.000 0.494 347 E N -0.659 118.854 120.200 -1.144 0.000 2.107 347 E HA -0.104 4.245 4.350 -0.002 0.000 0.191 347 E C 1.215 177.665 176.600 -0.251 0.000 0.982 347 E CA 1.486 57.445 56.400 -0.735 0.000 0.809 347 E CB -0.036 29.459 29.700 -0.342 0.000 0.756 347 E HN 0.504 nan 8.360 nan 0.000 0.459 348 T N 1.365 115.777 114.554 -0.236 0.000 2.607 348 T HA -0.219 4.130 4.350 -0.002 0.000 0.267 348 T C 1.795 176.446 174.700 -0.082 0.000 1.049 348 T CA 1.495 63.518 62.100 -0.129 0.000 1.162 348 T CB -0.256 68.538 68.868 -0.123 0.000 0.863 348 T HN 0.171 nan 8.240 nan 0.000 0.424 349 Q N 0.025 119.756 119.800 -0.115 0.000 2.096 349 Q HA -0.050 4.289 4.340 -0.002 0.000 0.204 349 Q C 2.089 178.120 176.000 0.051 0.000 0.982 349 Q CA 1.189 56.986 55.803 -0.010 0.000 0.850 349 Q CB -0.833 27.864 28.738 -0.068 0.000 0.901 349 Q HN 0.530 nan 8.270 nan 0.000 0.422 350 F N 2.262 122.103 119.950 -0.181 0.000 2.043 350 F HA -0.287 4.239 4.527 -0.002 0.000 0.297 350 F C 1.957 177.738 175.800 -0.031 0.000 1.118 350 F CA 1.738 59.678 58.000 -0.100 0.000 1.202 350 F CB -0.121 38.781 39.000 -0.163 0.000 0.965 350 F HN -0.023 nan 8.300 nan 0.000 0.482 351 K N 0.405 120.754 120.400 -0.086 0.000 2.097 351 K HA -0.176 4.143 4.320 -0.002 0.000 0.205 351 K C 2.144 178.668 176.600 -0.126 0.000 1.050 351 K CA 1.308 57.493 56.287 -0.170 0.000 0.938 351 K CB -0.580 31.880 32.500 -0.067 0.000 0.718 351 K HN 0.341 nan 8.250 nan 0.000 0.442 352 K N 1.049 121.413 120.400 -0.060 0.000 2.097 352 K HA -0.053 4.266 4.320 -0.002 0.000 0.206 352 K C 2.141 178.763 176.600 0.037 0.000 1.049 352 K CA 0.894 57.153 56.287 -0.047 0.000 0.933 352 K CB -0.038 32.485 32.500 0.038 0.000 0.717 352 K HN -0.002 nan 8.250 nan 0.000 0.442 353 I N 0.922 121.554 120.570 0.103 0.000 2.202 353 I HA -0.278 3.890 4.170 -0.002 0.000 0.242 353 I C 2.075 178.243 176.117 0.085 0.000 1.091 353 I CA 0.945 62.352 61.300 0.177 0.000 1.368 353 I CB -0.178 37.896 38.000 0.123 0.000 1.058 353 I HN 0.145 nan 8.210 nan 0.000 0.410 354 L N 0.451 121.629 121.223 -0.075 0.000 2.042 354 L HA -0.183 4.156 4.340 -0.002 0.000 0.210 354 L C 2.680 179.525 176.870 -0.042 0.000 1.076 354 L CA 1.708 56.484 54.840 -0.108 0.000 0.749 354 L CB -1.282 40.617 42.059 -0.267 0.000 0.893 354 L HN 0.355 nan 8.230 nan 0.000 0.432 355 G N -1.277 107.474 108.800 -0.082 0.000 2.418 355 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.217 355 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.217 355 G C 1.409 176.265 174.900 -0.074 0.000 1.158 355 G CA 0.522 45.555 45.100 -0.111 0.000 0.771 355 G HN 0.316 nan 8.290 nan 0.000 0.545 356 Y N 0.428 120.736 120.300 0.014 0.000 2.224 356 Y HA -0.042 4.506 4.550 -0.002 0.000 0.289 356 Y C 2.740 178.677 175.900 0.062 0.000 1.146 356 Y CA 0.619 58.737 58.100 0.031 0.000 1.182 356 Y CB -0.025 38.464 38.460 0.048 0.000 0.983 356 Y HN 0.140 nan 8.280 nan 0.000 0.524 357 I N -0.139 120.588 120.570 0.262 0.000 2.252 357 I HA -0.309 3.860 4.170 -0.002 0.000 0.245 357 I C 1.739 178.006 176.117 0.250 0.000 1.102 357 I CA 0.981 62.476 61.300 0.324 0.000 1.385 357 I CB -0.389 37.751 38.000 0.234 0.000 1.064 357 I HN 0.268 nan 8.210 nan 0.000 0.414 358 N N 0.424 119.200 118.700 0.126 0.000 2.166 358 N HA -0.133 4.606 4.740 -0.002 0.000 0.186 358 N C 1.848 177.386 175.510 0.048 0.000 1.019 358 N CA 1.610 54.706 53.050 0.077 0.000 0.856 358 N CB -0.603 37.899 38.487 0.025 0.000 0.993 358 N HN 0.293 nan 8.380 nan 0.000 0.426 359 T N 0.021 114.595 114.554 0.033 0.000 2.746 359 T HA -0.065 4.284 4.350 -0.002 0.000 0.267 359 T C 1.920 176.584 174.700 -0.059 0.000 1.039 359 T CA 1.433 63.535 62.100 0.003 0.000 1.142 359 T CB -0.679 68.210 68.868 0.034 0.000 0.866 359 T HN 0.391 nan 8.240 nan 0.000 0.444 360 G N 1.673 110.389 108.800 -0.140 0.000 2.440 360 G HA2 -0.220 3.738 3.960 -0.002 0.000 0.218 360 G HA3 -0.220 3.738 3.960 -0.002 0.000 0.218 360 G C 1.606 176.273 174.900 -0.389 0.000 1.154 360 G CA 0.841 45.633 45.100 -0.512 0.000 0.767 360 G HN 0.443 nan 8.290 nan 0.000 0.552 361 K N -0.278 120.086 120.400 -0.060 0.000 1.985 361 K HA -0.094 4.225 4.320 -0.002 0.000 0.210 361 K C 2.559 179.173 176.600 0.022 0.000 1.047 361 K CA 1.445 57.787 56.287 0.092 0.000 0.932 361 K CB -0.228 32.376 32.500 0.173 0.000 0.716 361 K HN 0.230 nan 8.250 nan 0.000 0.439 362 Q N 1.614 121.419 119.800 0.009 0.000 2.170 362 Q HA -0.187 4.152 4.340 -0.002 0.000 0.203 362 Q C 1.376 177.367 176.000 -0.014 0.000 0.976 362 Q CA 1.836 57.641 55.803 0.002 0.000 0.858 362 Q CB 0.005 28.743 28.738 0.001 0.000 0.907 362 Q HN 0.465 nan 8.270 nan 0.000 0.433 363 E N -1.974 118.201 120.200 -0.041 0.000 2.476 363 E HA 0.131 4.480 4.350 -0.002 0.000 0.191 363 E C 0.609 177.180 176.600 -0.048 0.000 1.064 363 E CA 0.482 56.854 56.400 -0.046 0.000 0.866 363 E CB 0.071 29.736 29.700 -0.057 0.000 0.952 363 E HN 0.361 nan 8.360 nan 0.000 0.492 364 G N 0.549 109.326 108.800 -0.039 0.000 2.144 364 G HA2 -0.258 3.700 3.960 -0.002 0.000 0.218 364 G HA3 -0.258 3.700 3.960 -0.002 0.000 0.218 364 G C 0.336 175.228 174.900 -0.013 0.000 0.988 364 G CA -0.143 44.949 45.100 -0.013 0.000 0.659 364 G HN 0.653 nan 8.290 nan 0.000 0.522 365 A N 0.002 122.775 122.820 -0.079 0.000 2.407 365 A HA 0.602 4.921 4.320 -0.002 0.000 0.248 365 A C 0.690 178.377 177.584 0.173 0.000 1.082 365 A CA 0.599 52.603 52.037 -0.056 0.000 0.785 365 A CB 0.414 19.145 19.000 -0.448 0.000 1.020 365 A HN 0.566 nan 8.150 nan 0.000 0.489 366 K N 2.222 122.776 120.400 0.258 0.000 2.250 366 K HA 0.274 4.593 4.320 -0.002 0.000 0.285 366 K C -0.801 176.003 176.600 0.340 0.000 1.097 366 K CA -0.474 55.967 56.287 0.257 0.000 0.913 366 K CB 0.082 32.689 32.500 0.178 0.000 1.179 366 K HN 0.560 nan 8.250 nan 0.000 0.462 367 L N 6.638 128.031 121.223 0.283 0.000 2.385 367 L HA 0.088 4.426 4.340 -0.002 0.000 0.281 367 L C 0.296 177.139 176.870 -0.046 0.000 1.106 367 L CA 0.503 55.336 54.840 -0.012 0.000 0.856 367 L CB 0.349 42.411 42.059 0.005 0.000 1.186 367 L HN 0.790 nan 8.230 nan 0.000 0.453 368 L N 4.465 125.630 121.223 -0.096 0.000 2.298 368 L HA 0.184 4.522 4.340 -0.002 0.000 0.209 368 L C 0.598 177.429 176.870 -0.064 0.000 1.084 368 L CA 0.349 55.162 54.840 -0.045 0.000 0.816 368 L CB -0.089 41.958 42.059 -0.020 0.000 0.967 368 L HN 0.800 nan 8.230 nan 0.000 0.460 369 C N -2.982 116.255 119.300 -0.105 0.000 3.321 369 C HA 0.806 5.265 4.460 -0.002 0.000 0.329 369 C C 0.749 175.675 174.990 -0.107 0.000 1.394 369 C CA -0.514 58.454 59.018 -0.083 0.000 1.291 369 C CB 0.844 28.548 27.740 -0.060 0.000 1.606 369 C HN 0.619 nan 8.230 nan 0.000 0.463 370 G N 0.450 109.209 108.800 -0.068 0.000 2.564 370 G HA2 0.336 4.295 3.960 -0.002 0.000 0.273 370 G HA3 0.336 4.295 3.960 -0.002 0.000 0.273 370 G C 1.036 175.894 174.900 -0.070 0.000 1.242 370 G CA 2.045 47.113 45.100 -0.052 0.000 0.951 370 G HN 3.252 nan 8.290 nan 0.000 0.564 371 G N -2.609 106.155 108.800 -0.059 0.000 2.260 371 G HA2 0.530 4.489 3.960 -0.002 0.000 0.179 371 G HA3 0.530 4.489 3.960 -0.002 0.000 0.179 371 G C 1.317 176.218 174.900 0.000 0.000 1.002 371 G CA 0.891 45.961 45.100 -0.049 0.000 0.677 371 G HN 2.674 nan 8.290 nan 0.000 0.486 372 G N -0.873 107.933 108.800 0.009 0.000 2.706 372 G HA2 0.600 4.559 3.960 -0.002 0.000 0.307 372 G HA3 0.600 4.559 3.960 -0.002 0.000 0.307 372 G C -0.576 174.352 174.900 0.048 0.000 1.307 372 G CA -0.615 44.494 45.100 0.014 0.000 0.790 372 G HN 0.599 nan 8.290 nan 0.000 0.503 373 I N 1.303 121.914 120.570 0.069 0.000 2.752 373 I HA 0.240 4.409 4.170 -0.002 0.000 0.287 373 I C 1.432 177.648 176.117 0.164 0.000 1.188 373 I CA 0.315 61.726 61.300 0.184 0.000 1.427 373 I CB 1.611 39.757 38.000 0.245 0.000 1.365 373 I HN 0.589 nan 8.210 nan 0.000 0.585 374 A N 5.142 128.091 122.820 0.215 0.000 2.343 374 A HA 0.679 4.998 4.320 -0.002 0.000 0.223 374 A C 0.623 178.248 177.584 0.068 0.000 1.214 374 A CA 0.497 52.609 52.037 0.126 0.000 0.900 374 A CB 0.223 19.303 19.000 0.134 0.000 0.942 374 A HN 0.807 nan 8.150 nan 0.000 0.507 375 A N -1.046 121.850 122.820 0.126 0.000 2.605 375 A HA 0.539 4.858 4.320 -0.002 0.000 0.294 375 A C -0.810 176.827 177.584 0.089 0.000 1.062 375 A CA -0.291 51.768 52.037 0.037 0.000 0.682 375 A CB 0.350 19.281 19.000 -0.116 0.000 1.278 375 A HN -0.059 nan 8.150 nan 0.000 0.410 376 D N -0.052 120.368 120.400 0.033 0.000 2.349 376 D HA 0.071 4.710 4.640 -0.002 0.000 0.215 376 D C 0.413 176.714 176.300 0.001 0.000 1.016 376 D CA 0.915 54.937 54.000 0.037 0.000 0.870 376 D CB 0.392 41.203 40.800 0.019 0.000 0.917 376 D HN 0.447 nan 8.370 nan 0.000 0.524 377 R N -0.190 120.302 120.500 -0.014 0.000 2.513 377 R HA 0.480 4.819 4.340 -0.002 0.000 0.301 377 R C -0.213 176.075 176.300 -0.020 0.000 0.968 377 R CA -0.135 55.931 56.100 -0.057 0.000 0.872 377 R CB 1.604 31.873 30.300 -0.052 0.000 1.177 377 R HN 0.053 nan 8.270 nan 0.000 0.444 378 G N 2.288 110.929 108.800 -0.267 0.000 2.758 378 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.686 378 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.686 378 G C -0.896 173.567 174.900 -0.727 0.000 1.389 378 G CA -0.583 44.212 45.100 -0.509 0.000 0.845 378 G HN 0.664 nan 8.290 nan 0.000 0.572 379 Y N -0.034 119.830 120.300 -0.727 0.000 2.903 379 Y HA 0.489 5.038 4.550 -0.002 0.000 0.387 379 Y C 0.802 176.372 175.900 -0.549 0.000 1.189 379 Y CA -0.677 56.843 58.100 -0.966 0.000 1.856 379 Y CB -0.188 37.844 38.460 -0.713 0.000 1.917 379 Y HN 0.334 nan 8.280 nan 0.000 0.448 380 F N 1.339 121.268 119.950 -0.034 0.000 2.394 380 F HA 0.536 5.061 4.527 -0.002 0.000 0.340 380 F C 0.161 176.138 175.800 0.295 0.000 1.105 380 F CA -0.914 57.156 58.000 0.117 0.000 1.124 380 F CB 0.852 39.866 39.000 0.024 0.000 1.145 380 F HN -0.005 nan 8.300 nan 0.000 0.505 381 I N 2.021 122.824 120.570 0.389 0.000 2.647 381 I HA 0.240 4.408 4.170 -0.002 0.000 0.295 381 I C -0.728 175.503 176.117 0.189 0.000 1.078 381 I CA -1.028 60.440 61.300 0.279 0.000 1.048 381 I CB 2.194 40.326 38.000 0.219 0.000 1.239 381 I HN 0.521 nan 8.210 nan 0.000 0.421 382 Q N 5.769 125.646 119.800 0.130 0.000 2.337 382 Q HA 0.193 4.532 4.340 -0.002 0.000 0.270 382 Q C -2.311 173.743 176.000 0.089 0.000 1.002 382 Q CA -1.558 54.292 55.803 0.079 0.000 0.888 382 Q CB 0.106 28.867 28.738 0.039 0.000 1.222 382 Q HN 0.231 nan 8.270 nan 0.000 0.400 383 P HA -0.063 nan 4.420 nan 0.000 0.260 383 P C -1.068 176.314 177.300 0.136 0.000 1.185 383 P CA 0.540 63.715 63.100 0.125 0.000 0.763 383 P CB 0.530 32.075 31.700 -0.258 0.000 0.776 384 T N 3.136 117.827 114.554 0.230 0.000 2.812 384 T HA 0.423 4.772 4.350 -0.002 0.000 0.282 384 T C -0.355 174.340 174.700 -0.007 0.000 0.990 384 T CA -0.435 61.671 62.100 0.009 0.000 0.960 384 T CB 0.950 69.771 68.868 -0.079 0.000 0.948 384 T HN -0.054 nan 8.240 nan 0.000 0.438 385 V N 4.073 123.918 119.914 -0.116 0.000 2.448 385 V HA 0.544 4.663 4.120 -0.002 0.000 0.295 385 V C -0.877 175.090 176.094 -0.213 0.000 1.025 385 V CA -0.876 61.384 62.300 -0.066 0.000 0.859 385 V CB 1.235 33.076 31.823 0.029 0.000 0.988 385 V HN 0.840 nan 8.190 nan 0.000 0.431 386 F N 2.451 122.429 119.950 0.045 0.000 2.444 386 F HA 0.728 5.254 4.527 -0.002 0.000 0.342 386 F C 0.928 176.764 175.800 0.060 0.000 1.121 386 F CA -0.361 57.666 58.000 0.044 0.000 0.997 386 F CB 1.980 40.997 39.000 0.028 0.000 1.130 386 F HN 0.618 nan 8.300 nan 0.000 0.454 387 G N 0.917 109.886 108.800 0.282 0.000 2.491 387 G HA2 0.329 4.288 3.960 -0.002 0.000 0.327 387 G HA3 0.329 4.288 3.960 -0.002 0.000 0.327 387 G C -0.478 174.570 174.900 0.248 0.000 1.189 387 G CA -0.602 44.656 45.100 0.263 0.000 0.956 387 G HN 0.699 nan 8.290 nan 0.000 0.491 388 D N -1.260 119.305 120.400 0.275 0.000 2.751 388 D HA -0.163 4.476 4.640 -0.002 0.000 0.233 388 D C 0.657 176.997 176.300 0.067 0.000 1.149 388 D CA 0.649 54.722 54.000 0.121 0.000 0.682 388 D CB -1.261 39.595 40.800 0.094 0.000 1.068 388 D HN 0.194 nan 8.370 nan 0.000 0.429 389 V N 0.674 120.629 119.914 0.068 0.000 2.715 389 V HA 0.061 4.179 4.120 -0.002 0.000 0.299 389 V C 0.845 176.932 176.094 -0.011 0.000 1.054 389 V CA 0.131 62.435 62.300 0.006 0.000 1.077 389 V CB 1.676 33.491 31.823 -0.013 0.000 0.972 389 V HN 0.048 nan 8.190 nan 0.000 0.484 390 Q N 1.879 121.668 119.800 -0.018 0.000 2.345 390 Q HA 0.335 4.674 4.340 -0.002 0.000 0.268 390 Q C 0.352 176.356 176.000 0.006 0.000 1.054 390 Q CA -0.767 55.038 55.803 0.002 0.000 0.835 390 Q CB 1.663 30.403 28.738 0.004 0.000 1.339 390 Q HN 0.668 nan 8.270 nan 0.000 0.447 391 D N 1.326 121.750 120.400 0.040 0.000 2.190 391 D HA -0.134 4.505 4.640 -0.002 0.000 0.200 391 D C 1.440 177.760 176.300 0.034 0.000 0.992 391 D CA 1.673 55.707 54.000 0.057 0.000 0.854 391 D CB 0.006 40.862 40.800 0.094 0.000 0.936 391 D HN 0.823 nan 8.370 nan 0.000 0.462 392 G N -0.484 108.329 108.800 0.021 0.000 2.813 392 G HA2 0.022 3.981 3.960 -0.002 0.000 0.209 392 G HA3 0.022 3.981 3.960 -0.002 0.000 0.209 392 G C 0.709 175.611 174.900 0.002 0.000 1.150 392 G CA -0.248 44.860 45.100 0.013 0.000 0.785 392 G HN 0.158 nan 8.290 nan 0.000 0.535 393 M N 0.654 120.247 119.600 -0.011 0.000 2.248 393 M HA 0.140 4.619 4.480 -0.002 0.000 0.337 393 M C 1.858 178.148 176.300 -0.017 0.000 1.121 393 M CA -0.073 55.209 55.300 -0.030 0.000 1.155 393 M CB 1.027 33.586 32.600 -0.068 0.000 1.514 393 M HN -0.060 nan 8.290 nan 0.000 0.452 394 T N 2.592 117.142 114.554 -0.007 0.000 2.720 394 T HA -0.133 4.216 4.350 -0.002 0.000 0.268 394 T C 1.507 176.216 174.700 0.016 0.000 1.037 394 T CA 1.745 63.866 62.100 0.035 0.000 1.144 394 T CB -0.472 68.442 68.868 0.077 0.000 0.864 394 T HN 0.766 nan 8.240 nan 0.000 0.444 395 I N -0.434 120.112 120.570 -0.040 0.000 2.916 395 I HA 0.187 4.355 4.170 -0.002 0.000 0.267 395 I C 2.179 178.244 176.117 -0.087 0.000 1.263 395 I CA 0.836 62.081 61.300 -0.092 0.000 1.471 395 I CB -0.364 37.538 38.000 -0.163 0.000 1.089 395 I HN 0.079 nan 8.210 nan 0.000 0.468 396 A N 0.786 123.572 122.820 -0.057 0.000 2.308 396 A HA 0.216 4.535 4.320 -0.002 0.000 0.217 396 A C 2.117 179.706 177.584 0.009 0.000 1.216 396 A CA 0.105 52.119 52.037 -0.038 0.000 0.864 396 A CB -0.043 18.933 19.000 -0.039 0.000 0.902 396 A HN 0.420 nan 8.150 nan 0.000 0.499 397 K N -0.389 120.023 120.400 0.021 0.000 2.380 397 K HA 0.157 4.476 4.320 -0.002 0.000 0.200 397 K C -0.171 176.493 176.600 0.107 0.000 1.201 397 K CA 0.208 56.535 56.287 0.066 0.000 0.916 397 K CB 0.605 33.135 32.500 0.051 0.000 1.187 397 K HN 0.412 nan 8.250 nan 0.000 0.498 398 E N 1.962 122.194 120.200 0.052 0.000 2.231 398 E HA 0.076 4.425 4.350 -0.002 0.000 0.277 398 E C -0.915 175.631 176.600 -0.090 0.000 0.999 398 E CA -0.301 56.133 56.400 0.056 0.000 0.827 398 E CB 1.665 31.425 29.700 0.100 0.000 1.101 398 E HN 0.080 nan 8.360 nan 0.000 0.393 399 E N 3.144 123.337 120.200 -0.010 0.000 2.299 399 E HA 0.001 4.350 4.350 -0.002 0.000 0.272 399 E C 0.208 176.696 176.600 -0.186 0.000 1.043 399 E CA -0.000 56.350 56.400 -0.083 0.000 0.895 399 E CB 0.459 30.120 29.700 -0.065 0.000 1.011 399 E HN 0.537 nan 8.360 nan 0.000 0.432 400 I N 4.486 124.915 120.570 -0.235 0.000 2.703 400 I HA -0.042 4.127 4.170 -0.002 0.000 0.259 400 I C 0.501 176.703 176.117 0.142 0.000 1.151 400 I CA 0.026 61.156 61.300 -0.284 0.000 1.470 400 I CB 0.094 37.927 38.000 -0.278 0.000 1.112 400 I HN 0.701 nan 8.210 nan 0.000 0.437 401 F N 1.557 121.474 119.950 -0.055 0.000 3.074 401 F HA -0.200 4.326 4.527 -0.002 0.000 0.289 401 F C 0.475 176.307 175.800 0.054 0.000 0.863 401 F CA 0.612 58.626 58.000 0.022 0.000 1.121 401 F CB -1.350 37.709 39.000 0.097 0.000 1.169 401 F HN 0.141 nan 8.300 nan 0.000 0.570 402 G N -0.994 107.818 108.800 0.020 0.000 2.866 402 G HA2 0.666 4.625 3.960 -0.002 0.000 0.289 402 G HA3 0.666 4.625 3.960 -0.002 0.000 0.289 402 G C -3.050 171.811 174.900 -0.066 0.000 1.396 402 G CA -0.903 44.201 45.100 0.007 0.000 0.848 402 G HN -0.200 nan 8.290 nan 0.000 0.515 403 P HA 0.331 nan 4.420 nan 0.000 0.220 403 P C -0.645 176.645 177.300 -0.017 0.000 1.806 403 P CA -0.251 62.857 63.100 0.014 0.000 0.976 403 P CB 0.408 32.296 31.700 0.313 0.000 1.952 404 V N 2.510 122.335 119.914 -0.149 0.000 2.376 404 V HA 0.371 4.490 4.120 -0.002 0.000 0.287 404 V C 0.135 176.134 176.094 -0.159 0.000 1.015 404 V CA -0.607 61.657 62.300 -0.059 0.000 0.834 404 V CB 1.857 33.723 31.823 0.071 0.000 1.001 404 V HN 0.293 nan 8.190 nan 0.000 0.428 405 M N 4.067 123.569 119.600 -0.164 0.000 2.264 405 M HA 0.560 5.039 4.480 -0.002 0.000 0.352 405 M C -0.760 175.557 176.300 0.028 0.000 1.173 405 M CA -0.374 54.826 55.300 -0.166 0.000 1.075 405 M CB 1.416 33.911 32.600 -0.174 0.000 1.621 405 M HN 0.624 nan 8.290 nan 0.000 0.457 406 Q N 4.876 124.676 119.800 -0.000 0.000 2.333 406 Q HA 0.591 4.930 4.340 -0.002 0.000 0.265 406 Q C -1.331 174.672 176.000 0.005 0.000 0.989 406 Q CA 0.012 55.839 55.803 0.040 0.000 0.842 406 Q CB 1.809 30.529 28.738 -0.030 0.000 1.262 406 Q HN 0.679 nan 8.270 nan 0.000 0.451 407 I N 3.715 124.331 120.570 0.076 0.000 2.378 407 I HA 0.455 4.624 4.170 -0.002 0.000 0.291 407 I C -1.003 175.195 176.117 0.136 0.000 0.992 407 I CA -0.971 60.388 61.300 0.099 0.000 1.154 407 I CB 1.036 39.136 38.000 0.166 0.000 1.315 407 I HN 0.322 nan 8.210 nan 0.000 0.448 408 L N 6.372 127.621 121.223 0.044 0.000 2.386 408 L HA 0.504 4.843 4.340 -0.002 0.000 0.271 408 L C -0.187 176.786 176.870 0.171 0.000 0.993 408 L CA -0.474 54.373 54.840 0.012 0.000 0.819 408 L CB 1.701 43.589 42.059 -0.285 0.000 1.294 408 L HN 0.463 nan 8.230 nan 0.000 0.414 409 K N 2.587 123.019 120.400 0.053 0.000 2.143 409 K HA 0.705 5.024 4.320 -0.002 0.000 0.272 409 K C -1.289 175.430 176.600 0.199 0.000 1.001 409 K CA -0.405 55.861 56.287 -0.036 0.000 0.915 409 K CB 1.039 33.231 32.500 -0.513 0.000 1.047 409 K HN 0.546 nan 8.250 nan 0.000 0.458 410 F N 0.833 120.830 119.950 0.078 0.000 2.662 410 F HA 0.418 4.944 4.527 -0.002 0.000 0.312 410 F C 0.115 175.941 175.800 0.044 0.000 1.113 410 F CA -0.940 57.111 58.000 0.084 0.000 0.951 410 F CB 1.494 40.578 39.000 0.139 0.000 1.344 410 F HN 0.504 nan 8.300 nan 0.000 0.462 411 K N -0.065 120.402 120.400 0.112 0.000 2.286 411 K HA 0.207 4.526 4.320 -0.002 0.000 0.203 411 K C 0.148 176.814 176.600 0.110 0.000 1.078 411 K CA 1.115 57.387 56.287 -0.025 0.000 0.957 411 K CB 0.375 32.885 32.500 0.017 0.000 1.018 411 K HN 0.914 nan 8.250 nan 0.000 0.484 412 T N -2.261 112.473 114.554 0.300 0.000 2.942 412 T HA 0.288 4.636 4.350 -0.002 0.000 0.289 412 T C 1.080 175.950 174.700 0.283 0.000 1.044 412 T CA -0.876 61.363 62.100 0.232 0.000 1.023 412 T CB 1.524 70.458 68.868 0.110 0.000 1.123 412 T HN 0.133 nan 8.240 nan 0.000 0.512 413 I N 0.376 121.043 120.570 0.161 0.000 2.353 413 I HA -0.051 4.117 4.170 -0.002 0.000 0.248 413 I C 2.197 178.362 176.117 0.080 0.000 1.119 413 I CA 1.383 62.743 61.300 0.100 0.000 1.417 413 I CB -0.041 37.983 38.000 0.041 0.000 1.078 413 I HN 0.784 nan 8.210 nan 0.000 0.421 414 E N 0.679 120.915 120.200 0.061 0.000 2.077 414 E HA -0.300 4.049 4.350 -0.002 0.000 0.193 414 E C 1.958 178.571 176.600 0.021 0.000 0.989 414 E CA 1.553 58.000 56.400 0.078 0.000 0.800 414 E CB -0.225 29.503 29.700 0.048 0.000 0.746 414 E HN 0.542 nan 8.360 nan 0.000 0.452 415 E N 0.383 120.594 120.200 0.018 0.000 2.031 415 E HA -0.200 4.149 4.350 -0.002 0.000 0.193 415 E C 2.116 178.624 176.600 -0.152 0.000 0.994 415 E CA 1.326 57.720 56.400 -0.010 0.000 0.800 415 E CB -0.093 29.659 29.700 0.086 0.000 0.752 415 E HN 0.170 nan 8.360 nan 0.000 0.447 416 V N 0.381 120.108 119.914 -0.313 0.000 2.427 416 V HA -0.176 3.943 4.120 -0.002 0.000 0.248 416 V C 2.339 178.097 176.094 -0.560 0.000 1.051 416 V CA 1.559 63.421 62.300 -0.730 0.000 1.048 416 V CB 0.128 31.163 31.823 -1.315 0.000 0.666 416 V HN 0.319 nan 8.190 nan 0.000 0.456 417 V N 0.599 120.333 119.914 -0.300 0.000 2.295 417 V HA -0.144 3.975 4.120 -0.002 0.000 0.246 417 V C 2.504 178.481 176.094 -0.195 0.000 1.049 417 V CA 2.479 64.647 62.300 -0.220 0.000 1.024 417 V CB -0.821 30.933 31.823 -0.115 0.000 0.648 417 V HN 0.625 nan 8.190 nan 0.000 0.447 418 G N -0.761 107.954 108.800 -0.143 0.000 2.402 418 G HA2 -0.225 3.733 3.960 -0.002 0.000 0.216 418 G HA3 -0.225 3.733 3.960 -0.002 0.000 0.216 418 G C 1.686 176.519 174.900 -0.112 0.000 1.162 418 G CA 0.730 45.771 45.100 -0.099 0.000 0.777 418 G HN 0.499 nan 8.290 nan 0.000 0.539 419 R N 0.440 120.834 120.500 -0.176 0.000 2.090 419 R HA 0.132 4.471 4.340 -0.002 0.000 0.228 419 R C 3.012 179.225 176.300 -0.145 0.000 1.110 419 R CA 0.977 56.997 56.100 -0.134 0.000 0.973 419 R CB -0.317 29.898 30.300 -0.142 0.000 0.869 419 R HN 0.332 nan 8.270 nan 0.000 0.440 420 A N 1.665 124.271 122.820 -0.357 0.000 1.902 420 A HA -0.160 4.159 4.320 -0.002 0.000 0.217 420 A C 1.653 179.197 177.584 -0.068 0.000 1.181 420 A CA 1.491 53.398 52.037 -0.218 0.000 0.623 420 A CB -0.360 18.451 19.000 -0.314 0.000 0.818 420 A HN 0.216 nan 8.150 nan 0.000 0.443 421 N N 0.216 118.858 118.700 -0.097 0.000 2.494 421 N HA -0.056 4.683 4.740 -0.002 0.000 0.182 421 N C 0.278 175.776 175.510 -0.020 0.000 1.076 421 N CA 0.362 53.377 53.050 -0.058 0.000 0.908 421 N CB -0.445 37.996 38.487 -0.076 0.000 0.967 421 N HN 0.400 nan 8.380 nan 0.000 0.449 422 N N 0.816 119.511 118.700 -0.009 0.000 3.050 422 N HA 0.048 4.787 4.740 -0.002 0.000 0.289 422 N C -1.354 174.177 175.510 0.034 0.000 1.209 422 N CA 0.061 53.117 53.050 0.010 0.000 1.154 422 N CB -0.207 38.289 38.487 0.014 0.000 1.444 422 N HN -0.107 nan 8.380 nan 0.000 0.529 423 S N -0.363 115.354 115.700 0.029 0.000 2.537 423 S HA 0.280 4.749 4.470 -0.002 0.000 0.270 423 S C 0.881 175.479 174.600 -0.002 0.000 1.142 423 S CA -0.510 57.716 58.200 0.043 0.000 0.870 423 S CB 0.529 63.795 63.200 0.110 0.000 1.112 423 S HN 0.405 nan 8.310 nan 0.000 0.466 424 T N 0.767 115.270 114.554 -0.084 0.000 3.113 424 T HA 0.254 4.603 4.350 -0.002 0.000 0.256 424 T C 0.465 175.064 174.700 -0.169 0.000 1.131 424 T CA 0.470 62.475 62.100 -0.159 0.000 1.074 424 T CB -0.499 68.218 68.868 -0.253 0.000 0.944 424 T HN 0.553 nan 8.240 nan 0.000 0.516 425 Y N 0.400 120.717 120.300 0.028 0.000 2.374 425 Y HA 0.572 5.121 4.550 -0.002 0.000 0.322 425 Y C 1.311 177.224 175.900 0.022 0.000 1.275 425 Y CA -0.830 57.289 58.100 0.032 0.000 1.307 425 Y CB 1.714 40.199 38.460 0.042 0.000 1.282 425 Y HN 0.124 nan 8.280 nan 0.000 0.509 426 G N 1.204 110.132 108.800 0.212 0.000 5.569 426 G HA2 0.065 4.023 3.960 -0.002 0.000 0.192 426 G HA3 0.065 4.023 3.960 -0.002 0.000 0.192 426 G C -0.122 174.764 174.900 -0.024 0.000 0.708 426 G CA -0.245 44.894 45.100 0.066 0.000 0.628 426 G HN 0.526 nan 8.290 nan 0.000 0.345 427 L N 0.754 121.968 121.223 -0.015 0.000 2.007 427 L HA 0.722 5.061 4.340 -0.002 0.000 0.205 427 L C 1.196 177.926 176.870 -0.233 0.000 1.073 427 L CA 2.367 57.138 54.840 -0.114 0.000 0.744 427 L CB -0.214 41.833 42.059 -0.020 0.000 0.898 427 L HN 0.423 nan 8.230 nan 0.000 0.435 428 A N -2.162 120.584 122.820 -0.123 0.000 2.564 428 A HA 0.908 5.227 4.320 -0.002 0.000 0.288 428 A C -1.396 176.137 177.584 -0.086 0.000 1.164 428 A CA -0.077 51.832 52.037 -0.214 0.000 0.712 428 A CB 1.097 20.013 19.000 -0.140 0.000 1.303 428 A HN 0.543 nan 8.150 nan 0.000 0.418 429 A N -1.274 121.475 122.820 -0.118 0.000 2.608 429 A HA 0.955 5.273 4.320 -0.002 0.000 0.292 429 A C -0.711 176.980 177.584 0.178 0.000 1.066 429 A CA 0.103 52.186 52.037 0.078 0.000 0.676 429 A CB 0.723 19.702 19.000 -0.034 0.000 1.277 429 A HN 2.633 nan 8.150 nan 0.000 0.413 430 A N -0.129 122.912 122.820 0.369 0.000 2.539 430 A HA 0.814 5.133 4.320 -0.002 0.000 0.296 430 A C -1.513 176.290 177.584 0.365 0.000 1.073 430 A CA -0.542 51.764 52.037 0.449 0.000 0.700 430 A CB 1.708 21.235 19.000 0.878 0.000 1.296 430 A HN 1.742 nan 8.150 nan 0.000 0.405 431 V N 1.427 121.498 119.914 0.262 0.000 2.569 431 V HA 0.517 4.636 4.120 -0.002 0.000 0.301 431 V C -1.632 174.568 176.094 0.177 0.000 1.044 431 V CA -0.236 62.206 62.300 0.236 0.000 0.874 431 V CB 1.407 33.298 31.823 0.113 0.000 1.002 431 V HN 0.711 nan 8.190 nan 0.000 0.424 432 F N 3.026 123.092 119.950 0.193 0.000 2.402 432 F HA 0.783 5.308 4.527 -0.002 0.000 0.355 432 F C 0.399 176.309 175.800 0.183 0.000 1.123 432 F CA -0.220 57.906 58.000 0.210 0.000 1.021 432 F CB 2.032 41.168 39.000 0.227 0.000 1.160 432 F HN 0.488 nan 8.300 nan 0.000 0.451 433 T N 1.937 116.649 114.554 0.264 0.000 2.830 433 T HA 0.299 4.648 4.350 -0.002 0.000 0.322 433 T C -0.039 174.748 174.700 0.145 0.000 1.501 433 T CA -0.704 61.515 62.100 0.198 0.000 1.036 433 T CB 1.463 70.427 68.868 0.161 0.000 1.379 433 T HN 0.649 nan 8.240 nan 0.000 0.493 434 K N 0.711 121.184 120.400 0.120 0.000 2.358 434 K HA 0.222 4.541 4.320 -0.002 0.000 0.200 434 K C -0.446 176.193 176.600 0.064 0.000 1.030 434 K CA -0.134 56.204 56.287 0.086 0.000 1.097 434 K CB 0.384 32.933 32.500 0.080 0.000 0.862 434 K HN 0.450 nan 8.250 nan 0.000 0.534 435 D N 0.857 121.299 120.400 0.070 0.000 2.232 435 D HA 0.052 4.691 4.640 -0.002 0.000 0.242 435 D C 0.765 177.097 176.300 0.052 0.000 1.093 435 D CA -0.370 53.663 54.000 0.055 0.000 0.845 435 D CB 1.258 42.091 40.800 0.056 0.000 1.124 435 D HN -0.170 nan 8.370 nan 0.000 0.467 436 L N 4.028 125.276 121.223 0.041 0.000 1.989 436 L HA -0.135 4.204 4.340 -0.002 0.000 0.211 436 L C 1.218 178.116 176.870 0.046 0.000 1.071 436 L CA 2.012 56.874 54.840 0.038 0.000 0.749 436 L CB -0.453 41.623 42.059 0.029 0.000 0.890 436 L HN 0.501 nan 8.230 nan 0.000 0.431 437 D N -0.392 120.034 120.400 0.044 0.000 2.144 437 D HA -0.168 4.471 4.640 -0.002 0.000 0.199 437 D C 2.183 178.534 176.300 0.086 0.000 0.984 437 D CA 1.279 55.311 54.000 0.053 0.000 0.834 437 D CB -0.103 40.715 40.800 0.029 0.000 0.955 437 D HN 0.424 nan 8.370 nan 0.000 0.465 438 K N 0.596 121.040 120.400 0.075 0.000 2.057 438 K HA -0.055 4.263 4.320 -0.002 0.000 0.207 438 K C 2.129 178.814 176.600 0.142 0.000 1.049 438 K CA 1.147 57.500 56.287 0.110 0.000 0.931 438 K CB -0.079 32.476 32.500 0.091 0.000 0.714 438 K HN 0.038 nan 8.250 nan 0.000 0.440 439 A N 2.096 124.973 122.820 0.096 0.000 1.877 439 A HA -0.184 4.135 4.320 -0.002 0.000 0.216 439 A C 1.878 179.495 177.584 0.055 0.000 1.186 439 A CA 1.588 53.667 52.037 0.069 0.000 0.620 439 A CB -0.473 18.555 19.000 0.047 0.000 0.822 439 A HN 0.216 nan 8.150 nan 0.000 0.443 440 N N -1.400 117.337 118.700 0.062 0.000 2.120 440 N HA -0.166 4.573 4.740 -0.002 0.000 0.188 440 N C 1.582 177.128 175.510 0.060 0.000 1.024 440 N CA 1.660 54.738 53.050 0.047 0.000 0.852 440 N CB -0.634 37.882 38.487 0.048 0.000 1.003 440 N HN 0.658 nan 8.380 nan 0.000 0.424 441 Y N 1.553 121.846 120.300 -0.012 0.000 2.097 441 Y HA -0.145 4.403 4.550 -0.002 0.000 0.282 441 Y C 2.174 178.055 175.900 -0.032 0.000 1.152 441 Y CA 1.542 59.632 58.100 -0.017 0.000 1.136 441 Y CB -0.534 37.920 38.460 -0.010 0.000 0.975 441 Y HN -0.039 nan 8.280 nan 0.000 0.498 442 L N -0.175 121.026 121.223 -0.037 0.000 2.056 442 L HA -0.195 4.144 4.340 -0.002 0.000 0.207 442 L C 2.764 179.531 176.870 -0.172 0.000 1.078 442 L CA 1.573 56.325 54.840 -0.147 0.000 0.749 442 L CB -0.835 41.227 42.059 0.005 0.000 0.901 442 L HN 0.363 nan 8.230 nan 0.000 0.433 443 S N -0.896 114.739 115.700 -0.108 0.000 2.399 443 S HA -0.294 4.175 4.470 -0.002 0.000 0.231 443 S C 1.925 176.434 174.600 -0.152 0.000 1.022 443 S CA 1.373 59.500 58.200 -0.123 0.000 0.983 443 S CB -0.432 62.718 63.200 -0.085 0.000 0.803 443 S HN 0.535 nan 8.310 nan 0.000 0.480 444 Q N 1.220 120.928 119.800 -0.155 0.000 2.096 444 Q HA 0.108 4.447 4.340 -0.002 0.000 0.197 444 Q C 2.204 178.086 176.000 -0.196 0.000 0.964 444 Q CA 1.117 56.829 55.803 -0.151 0.000 0.838 444 Q CB -0.445 28.220 28.738 -0.122 0.000 0.906 444 Q HN 0.689 nan 8.270 nan 0.000 0.444 445 A N 0.466 123.105 122.820 -0.301 0.000 2.021 445 A HA 0.136 4.455 4.320 -0.002 0.000 0.216 445 A C 0.898 178.336 177.584 -0.243 0.000 1.163 445 A CA -0.003 51.843 52.037 -0.318 0.000 0.676 445 A CB -0.193 18.477 19.000 -0.550 0.000 0.818 445 A HN 0.356 nan 8.150 nan 0.000 0.453 446 L N 0.825 121.902 121.223 -0.242 0.000 2.455 446 L HA 0.063 4.402 4.340 -0.002 0.000 0.272 446 L C 0.258 176.969 176.870 -0.265 0.000 1.174 446 L CA -0.073 54.631 54.840 -0.226 0.000 0.869 446 L CB 0.679 42.611 42.059 -0.212 0.000 1.130 446 L HN 0.377 nan 8.230 nan 0.000 0.474 447 Q N 3.654 123.311 119.800 -0.238 0.000 3.150 447 Q HA 0.481 4.820 4.340 -0.002 0.000 0.297 447 Q C -0.496 175.188 176.000 -0.527 0.000 1.382 447 Q CA -0.293 55.342 55.803 -0.279 0.000 1.059 447 Q CB 0.788 29.501 28.738 -0.043 0.000 1.559 447 Q HN 0.670 nan 8.270 nan 0.000 0.548 448 A N -0.652 121.645 122.820 -0.872 0.000 2.498 448 A HA 0.688 5.007 4.320 -0.002 0.000 0.298 448 A C 0.879 177.859 177.584 -1.007 0.000 1.075 448 A CA -0.458 51.117 52.037 -0.771 0.000 0.714 448 A CB 1.229 19.981 19.000 -0.412 0.000 1.299 448 A HN 0.507 nan 8.150 nan 0.000 0.407 449 G N -0.036 108.384 108.800 -0.634 0.000 2.422 449 G HA2 0.286 4.245 3.960 -0.002 0.000 0.218 449 G HA3 0.286 4.245 3.960 -0.002 0.000 0.218 449 G C 0.484 175.115 174.900 -0.449 0.000 1.140 449 G CA 1.617 46.486 45.100 -0.385 0.000 0.775 449 G HN 0.811 nan 8.290 nan 0.000 0.545 450 T N -0.197 114.021 114.554 -0.560 0.000 2.879 450 T HA 0.503 4.851 4.350 -0.002 0.000 0.290 450 T C -1.106 173.153 174.700 -0.735 0.000 0.993 450 T CA -0.403 61.289 62.100 -0.680 0.000 0.975 450 T CB 2.705 71.039 68.868 -0.889 0.000 0.981 450 T HN -0.106 nan 8.240 nan 0.000 0.439 451 V N 3.832 123.382 119.914 -0.607 0.000 2.378 451 V HA 0.415 4.534 4.120 -0.002 0.000 0.288 451 V C -0.662 175.204 176.094 -0.380 0.000 1.016 451 V CA -1.020 61.024 62.300 -0.426 0.000 0.840 451 V CB 1.138 32.803 31.823 -0.263 0.000 0.994 451 V HN 0.768 nan 8.190 nan 0.000 0.431 452 W N 3.720 124.922 121.300 -0.162 0.000 2.365 452 W HA 0.584 5.243 4.660 -0.002 0.000 0.316 452 W C -0.490 175.947 176.519 -0.136 0.000 1.164 452 W CA -0.681 56.567 57.345 -0.161 0.000 1.204 452 W CB 1.800 31.133 29.460 -0.213 0.000 1.213 452 W HN 0.263 nan 8.180 nan 0.000 0.539 453 V N 5.270 125.230 119.914 0.076 0.000 2.350 453 V HA 0.125 4.244 4.120 -0.002 0.000 0.285 453 V C 0.217 176.211 176.094 -0.167 0.000 1.014 453 V CA -0.833 61.434 62.300 -0.055 0.000 0.831 453 V CB 0.970 32.780 31.823 -0.021 0.000 1.000 453 V HN 0.672 nan 8.190 nan 0.000 0.433 454 N N 2.101 120.480 118.700 -0.535 0.000 2.741 454 N HA -0.171 4.568 4.740 -0.002 0.000 0.250 454 N C -0.259 175.115 175.510 -0.226 0.000 1.115 454 N CA 1.278 53.953 53.050 -0.626 0.000 0.724 454 N CB -1.176 37.271 38.487 -0.066 0.000 1.090 454 N HN 1.025 nan 8.380 nan 0.000 0.558 455 C N -4.007 115.091 119.300 -0.337 0.000 3.284 455 C HA 0.814 5.273 4.460 -0.002 0.000 0.348 455 C C -1.056 174.001 174.990 0.112 0.000 1.448 455 C CA -1.331 57.751 59.018 0.107 0.000 1.223 455 C CB 1.867 29.681 27.740 0.124 0.000 1.588 455 C HN 0.258 nan 8.230 nan 0.000 0.451 456 Y N -0.042 120.138 120.300 -0.201 0.000 2.552 456 Y HA 0.478 5.027 4.550 -0.002 0.000 0.337 456 Y C -0.145 175.172 175.900 -0.971 0.000 1.094 456 Y CA 0.440 58.183 58.100 -0.594 0.000 1.028 456 Y CB 1.384 39.782 38.460 -0.104 0.000 1.321 456 Y HN 1.021 nan 8.280 nan 0.000 0.456 457 D N 1.936 120.991 120.400 -2.241 0.000 2.945 457 D HA -0.145 4.494 4.640 -0.002 0.000 0.225 457 D C -0.869 175.101 176.300 -0.551 0.000 1.158 457 D CA 0.930 54.266 54.000 -1.107 0.000 0.805 457 D CB -1.008 39.572 40.800 -0.366 0.000 1.098 457 D HN 0.173 nan 8.370 nan 0.000 0.426 458 V N 1.475 120.855 119.914 -0.890 0.000 2.370 458 V HA 0.201 4.320 4.120 -0.002 0.000 0.257 458 V C 0.608 176.672 176.094 -0.051 0.000 1.064 458 V CA 0.061 62.237 62.300 -0.206 0.000 0.975 458 V CB -0.224 31.537 31.823 -0.103 0.000 1.067 458 V HN -0.021 nan 8.190 nan 0.000 0.485 459 F N 2.731 122.706 119.950 0.042 0.000 2.450 459 F HA 0.802 5.328 4.527 -0.002 0.000 0.332 459 F C 0.791 176.601 175.800 0.016 0.000 1.093 459 F CA -0.446 57.586 58.000 0.054 0.000 1.003 459 F CB 2.105 41.121 39.000 0.027 0.000 1.151 459 F HN 0.500 nan 8.300 nan 0.000 0.474 460 G N 0.261 109.135 108.800 0.124 0.000 2.701 460 G HA2 0.510 4.469 3.960 -0.002 0.000 0.300 460 G HA3 0.510 4.469 3.960 -0.002 0.000 0.300 460 G C -0.008 174.813 174.900 -0.132 0.000 1.410 460 G CA -0.355 44.745 45.100 -0.001 0.000 1.014 460 G HN 0.860 nan 8.290 nan 0.000 0.509 461 A N 0.975 123.640 122.820 -0.259 0.000 2.125 461 A HA -0.036 4.283 4.320 -0.002 0.000 0.219 461 A C 2.106 179.093 177.584 -0.995 0.000 1.156 461 A CA 1.790 53.491 52.037 -0.560 0.000 0.671 461 A CB -0.118 18.537 19.000 -0.576 0.000 0.794 461 A HN 0.579 nan 8.150 nan 0.000 0.459 462 Q N -0.001 119.374 119.800 -0.709 0.000 2.187 462 Q HA 0.101 4.439 4.340 -0.002 0.000 0.199 462 Q C 0.394 176.318 176.000 -0.125 0.000 0.957 462 Q CA 0.941 56.471 55.803 -0.455 0.000 0.857 462 Q CB 0.054 28.700 28.738 -0.154 0.000 0.929 462 Q HN 0.484 nan 8.270 nan 0.000 0.453 463 S N 1.660 117.292 115.700 -0.113 0.000 2.451 463 S HA 0.450 4.919 4.470 -0.002 0.000 0.301 463 S C -2.514 172.066 174.600 -0.033 0.000 1.116 463 S CA -1.453 56.730 58.200 -0.029 0.000 1.093 463 S CB 1.350 64.526 63.200 -0.040 0.000 1.017 463 S HN -0.013 nan 8.310 nan 0.000 0.482 464 P HA 0.348 nan 4.420 nan 0.000 0.270 464 P C -0.964 176.328 177.300 -0.013 0.000 1.223 464 P CA -0.289 62.783 63.100 -0.048 0.000 0.785 464 P CB 0.283 31.824 31.700 -0.265 0.000 0.923 465 F N 0.656 120.510 119.950 -0.160 0.000 2.588 465 F HA 0.661 5.187 4.527 -0.002 0.000 0.318 465 F C -0.363 175.412 175.800 -0.042 0.000 1.155 465 F CA 0.203 58.134 58.000 -0.116 0.000 0.967 465 F CB 1.755 40.733 39.000 -0.036 0.000 1.236 465 F HN 0.623 nan 8.300 nan 0.000 0.455 466 G N 2.364 110.767 108.800 -0.661 0.000 2.349 466 G HA2 0.484 4.443 3.960 -0.002 0.000 0.294 466 G HA3 0.484 4.443 3.960 -0.002 0.000 0.294 466 G C -1.543 173.135 174.900 -0.369 0.000 1.380 466 G CA -0.241 44.610 45.100 -0.415 0.000 0.811 466 G HN 0.985 nan 8.290 nan 0.000 0.519 467 G N -1.290 107.414 108.800 -0.161 0.000 2.389 467 G HA2 0.578 4.537 3.960 -0.002 0.000 0.328 467 G HA3 0.578 4.537 3.960 -0.002 0.000 0.328 467 G C -1.142 173.823 174.900 0.108 0.000 1.133 467 G CA -0.407 44.666 45.100 -0.045 0.000 0.891 467 G HN 0.409 nan 8.290 nan 0.000 0.485 468 Y N 0.848 121.079 120.300 -0.113 0.000 2.326 468 Y HA 0.369 4.918 4.550 -0.002 0.000 0.324 468 Y C 1.485 177.362 175.900 -0.039 0.000 1.291 468 Y CA -0.543 57.508 58.100 -0.081 0.000 1.348 468 Y CB 1.193 39.602 38.460 -0.086 0.000 1.294 468 Y HN 0.856 nan 8.280 nan 0.000 0.525 469 K N -0.320 120.127 120.400 0.078 0.000 1.791 469 K HA -0.308 4.011 4.320 -0.002 0.000 0.140 469 K C 0.491 177.110 176.600 0.031 0.000 1.312 469 K CA 1.818 58.130 56.287 0.041 0.000 0.382 469 K CB -1.145 31.393 32.500 0.064 0.000 0.635 469 K HN 0.640 nan 8.250 nan 0.000 0.838 470 M N 0.963 120.584 119.600 0.034 0.000 2.475 470 M HA 0.077 4.556 4.480 -0.002 0.000 0.261 470 M C 0.697 177.092 176.300 0.158 0.000 1.177 470 M CA 0.394 55.714 55.300 0.033 0.000 0.979 470 M CB 0.527 33.087 32.600 -0.068 0.000 1.482 470 M HN 0.290 nan 8.290 nan 0.000 0.484 471 S N 0.603 116.426 115.700 0.205 0.000 2.593 471 S HA 0.346 4.815 4.470 -0.002 0.000 0.217 471 S C 0.935 175.608 174.600 0.122 0.000 0.966 471 S CA 0.460 58.793 58.200 0.222 0.000 0.914 471 S CB 0.239 63.540 63.200 0.169 0.000 0.776 471 S HN 0.772 nan 8.310 nan 0.000 0.523 472 G N 0.861 109.715 108.800 0.089 0.000 2.315 472 G HA2 0.251 4.210 3.960 -0.002 0.000 0.296 472 G HA3 0.251 4.210 3.960 -0.002 0.000 0.296 472 G C -1.144 173.766 174.900 0.016 0.000 1.289 472 G CA -0.419 44.718 45.100 0.062 0.000 0.996 472 G HN 0.765 nan 8.290 nan 0.000 0.487 473 S N -1.203 114.501 115.700 0.007 0.000 2.541 473 S HA 0.991 5.460 4.470 -0.002 0.000 0.271 473 S C 0.348 174.934 174.600 -0.024 0.000 1.133 473 S CA 0.565 58.748 58.200 -0.028 0.000 0.876 473 S CB 1.538 64.716 63.200 -0.037 0.000 1.105 473 S HN 3.060 nan 8.310 nan 0.000 0.470 474 G N 1.664 110.436 108.800 -0.046 0.000 2.756 474 G HA2 0.129 4.088 3.960 -0.002 0.000 0.678 474 G HA3 0.129 4.088 3.960 -0.002 0.000 0.678 474 G C -1.430 173.454 174.900 -0.027 0.000 1.349 474 G CA -1.001 44.079 45.100 -0.033 0.000 0.847 474 G HN 0.836 nan 8.290 nan 0.000 0.548 475 R N 0.307 120.804 120.500 -0.004 0.000 2.744 475 R HA 0.592 4.931 4.340 -0.002 0.000 0.279 475 R C -0.163 176.172 176.300 0.059 0.000 0.977 475 R CA -0.722 55.377 56.100 -0.000 0.000 0.906 475 R CB 1.871 32.140 30.300 -0.050 0.000 1.197 475 R HN 0.772 nan 8.270 nan 0.000 0.463 476 E N 1.910 122.149 120.200 0.066 0.000 2.249 476 E HA 0.619 4.968 4.350 -0.002 0.000 0.263 476 E C -0.225 176.352 176.600 -0.038 0.000 0.950 476 E CA -0.920 55.502 56.400 0.037 0.000 0.827 476 E CB 1.632 31.350 29.700 0.031 0.000 1.220 476 E HN 0.312 nan 8.360 nan 0.000 0.411 477 L N -0.335 120.876 121.223 -0.021 0.000 0.586 477 L HA -0.265 4.074 4.340 -0.002 0.000 0.356 477 L C 0.652 177.613 176.870 0.153 0.000 0.969 477 L CA 0.709 55.549 54.840 0.001 0.000 1.223 477 L CB -1.539 40.349 42.059 -0.284 0.000 0.020 477 L HN 1.011 nan 8.230 nan 0.000 0.091 478 G N 0.045 108.890 108.800 0.074 0.000 2.749 478 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.242 478 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.242 478 G C 0.432 175.522 174.900 0.315 0.000 1.364 478 G CA 0.949 46.201 45.100 0.254 0.000 0.888 478 G HN 1.173 nan 8.290 nan 0.000 0.566 479 E N -1.061 119.265 120.200 0.211 0.000 2.153 479 E HA -0.140 4.209 4.350 -0.002 0.000 0.194 479 E C 2.130 178.512 176.600 -0.363 0.000 0.988 479 E CA 1.910 58.104 56.400 -0.344 0.000 0.811 479 E CB -0.165 29.354 29.700 -0.301 0.000 0.746 479 E HN 0.626 nan 8.360 nan 0.000 0.466 480 Y N -0.379 119.877 120.300 -0.074 0.000 2.333 480 Y HA -0.039 4.510 4.550 -0.002 0.000 0.290 480 Y C 2.409 178.277 175.900 -0.053 0.000 1.144 480 Y CA 1.007 59.074 58.100 -0.055 0.000 1.228 480 Y CB -0.596 37.855 38.460 -0.014 0.000 0.985 480 Y HN 0.148 nan 8.280 nan 0.000 0.542 481 G N -0.167 108.729 108.800 0.159 0.000 2.535 481 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.218 481 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.218 481 G C 1.460 176.396 174.900 0.060 0.000 1.122 481 G CA 0.723 45.910 45.100 0.145 0.000 0.769 481 G HN 0.397 nan 8.290 nan 0.000 0.549 482 L N -0.826 120.311 121.223 -0.143 0.000 2.307 482 L HA 0.046 4.385 4.340 -0.002 0.000 0.211 482 L C 2.947 179.729 176.870 -0.147 0.000 1.099 482 L CA 0.356 55.005 54.840 -0.319 0.000 0.816 482 L CB -0.359 41.065 42.059 -1.059 0.000 0.952 482 L HN 0.219 nan 8.230 nan 0.000 0.455 483 Q N 0.568 120.313 119.800 -0.091 0.000 2.077 483 Q HA -0.227 4.112 4.340 -0.002 0.000 0.206 483 Q C 2.384 178.364 176.000 -0.034 0.000 0.989 483 Q CA 1.921 57.726 55.803 0.003 0.000 0.853 483 Q CB -0.325 28.425 28.738 0.020 0.000 0.907 483 Q HN 0.555 nan 8.270 nan 0.000 0.418 484 A N -0.387 122.374 122.820 -0.098 0.000 2.121 484 A HA -0.134 4.185 4.320 -0.002 0.000 0.218 484 A C 0.994 178.342 177.584 -0.392 0.000 1.154 484 A CA 0.945 52.821 52.037 -0.269 0.000 0.679 484 A CB -0.337 18.424 19.000 -0.398 0.000 0.795 484 A HN 0.440 nan 8.150 nan 0.000 0.458 485 Y N -0.545 119.731 120.300 -0.040 0.000 2.507 485 Y HA 0.187 4.736 4.550 -0.002 0.000 0.254 485 Y C 0.299 176.207 175.900 0.013 0.000 1.171 485 Y CA 0.076 58.160 58.100 -0.025 0.000 1.238 485 Y CB 0.560 38.990 38.460 -0.051 0.000 1.148 485 Y HN 0.061 nan 8.280 nan 0.000 0.525 486 T N 0.400 115.016 114.554 0.103 0.000 2.807 486 T HA 0.323 4.672 4.350 -0.002 0.000 0.279 486 T C -0.866 173.845 174.700 0.019 0.000 0.993 486 T CA -0.660 61.496 62.100 0.093 0.000 0.970 486 T CB 1.823 70.746 68.868 0.092 0.000 0.950 486 T HN -0.048 nan 8.240 nan 0.000 0.441 487 E N 2.193 122.422 120.200 0.050 0.000 2.151 487 E HA 0.502 4.851 4.350 -0.002 0.000 0.275 487 E C -1.029 175.591 176.600 0.033 0.000 0.936 487 E CA -0.554 55.864 56.400 0.030 0.000 0.777 487 E CB 0.961 30.697 29.700 0.060 0.000 1.108 487 E HN 0.320 nan 8.360 nan 0.000 0.401 488 V N 5.348 125.264 119.914 0.003 0.000 2.432 488 V HA 0.311 4.430 4.120 -0.002 0.000 0.275 488 V C 0.029 176.144 176.094 0.035 0.000 1.043 488 V CA -0.494 61.831 62.300 0.041 0.000 0.925 488 V CB 1.173 32.998 31.823 0.003 0.000 0.985 488 V HN 0.573 nan 8.190 nan 0.000 0.466 489 K N 3.233 123.662 120.400 0.048 0.000 2.323 489 K HA 0.499 4.818 4.320 -0.002 0.000 0.259 489 K C -0.548 176.016 176.600 -0.060 0.000 0.947 489 K CA -0.383 55.900 56.287 -0.006 0.000 0.819 489 K CB 1.523 34.025 32.500 0.002 0.000 1.109 489 K HN 0.686 nan 8.250 nan 0.000 0.429 490 T N 2.968 117.457 114.554 -0.108 0.000 2.806 490 T HA 0.264 4.613 4.350 -0.002 0.000 0.290 490 T C -0.605 173.915 174.700 -0.301 0.000 0.966 490 T CA -0.490 61.491 62.100 -0.197 0.000 1.060 490 T CB 1.094 69.866 68.868 -0.160 0.000 0.927 490 T HN 0.296 nan 8.240 nan 0.000 0.485 491 V N 3.987 123.565 119.914 -0.560 0.000 2.409 491 V HA 0.474 4.593 4.120 -0.002 0.000 0.291 491 V C 0.168 175.879 176.094 -0.638 0.000 1.020 491 V CA -0.702 61.206 62.300 -0.654 0.000 0.848 491 V CB 1.806 33.033 31.823 -0.993 0.000 0.990 491 V HN 0.942 nan 8.190 nan 0.000 0.430 492 T N 4.556 118.901 114.554 -0.348 0.000 2.815 492 T HA 0.582 4.931 4.350 -0.002 0.000 0.289 492 T C -0.514 174.157 174.700 -0.048 0.000 1.000 492 T CA -0.349 61.618 62.100 -0.222 0.000 0.958 492 T CB 1.486 70.216 68.868 -0.230 0.000 0.944 492 T HN 0.351 nan 8.240 nan 0.000 0.442 493 V N 4.047 124.019 119.914 0.095 0.000 2.444 493 V HA 0.436 4.555 4.120 -0.002 0.000 0.294 493 V C 0.351 176.651 176.094 0.344 0.000 1.022 493 V CA -1.206 61.218 62.300 0.208 0.000 0.850 493 V CB 1.719 33.684 31.823 0.237 0.000 0.992 493 V HN 0.764 nan 8.190 nan 0.000 0.426 494 K N 4.205 124.787 120.400 0.304 0.000 2.447 494 K HA 0.334 4.653 4.320 -0.002 0.000 0.281 494 K C -0.374 176.233 176.600 0.011 0.000 1.031 494 K CA -0.095 56.254 56.287 0.104 0.000 1.019 494 K CB 0.689 33.239 32.500 0.084 0.000 0.918 494 K HN 0.684 nan 8.250 nan 0.000 0.476 495 V N 2.232 122.085 119.914 -0.102 0.000 2.919 495 V HA 0.407 4.526 4.120 -0.002 0.000 0.316 495 V C -2.094 173.936 176.094 -0.107 0.000 1.077 495 V CA -1.958 60.310 62.300 -0.053 0.000 0.977 495 V CB 1.344 33.161 31.823 -0.010 0.000 1.039 495 V HN 0.664 nan 8.190 nan 0.000 0.441 496 P HA -0.064 nan 4.420 nan 0.000 0.215 496 P C 0.071 177.322 177.300 -0.082 0.000 1.157 496 P CA 1.284 64.343 63.100 -0.068 0.000 0.868 496 P CB 0.149 31.822 31.700 -0.046 0.000 0.788 497 Q N -0.961 118.795 119.800 -0.073 0.000 2.371 497 Q HA 0.157 4.496 4.340 -0.002 0.000 0.244 497 Q C -1.062 174.904 176.000 -0.057 0.000 0.882 497 Q CA -0.781 54.980 55.803 -0.069 0.000 0.866 497 Q CB 1.123 29.831 28.738 -0.051 0.000 1.399 497 Q HN -0.235 nan 8.270 nan 0.000 0.432 498 K N 3.987 124.354 120.400 -0.055 0.000 2.368 498 K HA 0.267 4.586 4.320 -0.002 0.000 0.282 498 K C -1.142 175.448 176.600 -0.016 0.000 1.035 498 K CA 0.314 56.587 56.287 -0.024 0.000 0.973 498 K CB 0.527 33.028 32.500 0.002 0.000 0.957 498 K HN 0.733 nan 8.250 nan 0.000 0.474 499 N N 1.211 119.902 118.700 -0.016 0.000 2.312 499 N HA 0.148 4.887 4.740 -0.002 0.000 0.296 499 N C -0.546 174.961 175.510 -0.006 0.000 1.193 499 N CA -0.532 52.511 53.050 -0.013 0.000 0.773 499 N CB 1.718 40.191 38.487 -0.022 0.000 1.435 499 N HN 0.667 nan 8.380 nan 0.000 0.484 500 S N 0.000 115.699 115.700 -0.002 0.000 2.498 500 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 500 S CA 0.000 58.201 58.200 0.002 0.000 1.107 500 S CB 0.000 63.202 63.200 0.003 0.000 0.593 500 S HN 0.000 nan 8.310 nan 0.000 0.517