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_B 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 0.000 177.558 177.584 -0.043 0.000 1.274 7 A CA 0.000 52.038 52.037 0.002 0.000 0.836 7 A CB 0.000 19.011 19.000 0.018 0.000 0.831 8 V N 3.217 123.080 119.914 -0.086 0.000 2.588 8 V HA 0.571 4.689 4.120 -0.003 0.000 0.304 8 V C -2.188 173.803 176.094 -0.173 0.000 1.042 8 V CA -1.522 60.634 62.300 -0.240 0.000 0.877 8 V CB 1.907 33.600 31.823 -0.216 0.000 0.996 8 V HN 0.813 nan 8.190 nan 0.000 0.425 9 P HA 0.274 nan 4.420 nan 0.000 0.265 9 P C -0.207 177.109 177.300 0.028 0.000 1.193 9 P CA 0.022 63.072 63.100 -0.082 0.000 0.765 9 P CB 0.458 32.124 31.700 -0.057 0.000 0.823 10 A N 5.365 128.186 122.820 0.002 0.000 2.546 10 A HA 0.339 4.657 4.320 -0.003 0.000 0.243 10 A C -1.904 175.599 177.584 -0.135 0.000 1.063 10 A CA -0.695 51.316 52.037 -0.045 0.000 0.757 10 A CB -1.044 17.924 19.000 -0.053 0.000 0.991 10 A HN 0.406 nan 8.150 nan 0.000 0.503 11 P HA 0.183 nan 4.420 nan 0.000 0.281 11 P C -0.602 176.463 177.300 -0.393 0.000 1.249 11 P CA -0.757 61.959 63.100 -0.640 0.000 0.810 11 P CB 0.567 31.521 31.700 -1.244 0.000 1.008 12 N N 1.625 120.164 118.700 -0.268 0.000 2.420 12 N HA 0.009 4.747 4.740 -0.003 0.000 0.262 12 N C 0.556 175.758 175.510 -0.513 0.000 1.144 12 N CA 0.306 53.201 53.050 -0.259 0.000 0.952 12 N CB 0.374 38.817 38.487 -0.074 0.000 1.081 12 N HN 0.265 nan 8.380 nan 0.000 0.480 13 Q N 1.492 120.894 119.800 -0.664 0.000 2.451 13 Q HA 0.085 4.423 4.340 -0.003 0.000 0.206 13 Q C -0.312 175.314 176.000 -0.623 0.000 0.947 13 Q CA 0.676 55.790 55.803 -1.149 0.000 0.937 13 Q CB 0.455 28.654 28.738 -0.899 0.000 1.025 13 Q HN 0.552 nan 8.270 nan 0.000 0.511 14 Q N 0.677 120.279 119.800 -0.329 0.000 3.300 14 Q HA 0.291 4.629 4.340 -0.003 0.000 0.271 14 Q C -2.590 173.352 176.000 -0.096 0.000 0.926 14 Q CA -1.594 54.110 55.803 -0.164 0.000 0.788 14 Q CB 1.422 30.084 28.738 -0.126 0.000 1.385 14 Q HN 0.111 nan 8.270 nan 0.000 0.424 15 P HA 0.112 nan 4.420 nan 0.000 0.276 15 P C 0.010 177.307 177.300 -0.004 0.000 1.230 15 P CA -0.148 62.980 63.100 0.046 0.000 0.776 15 P CB 1.029 32.724 31.700 -0.008 0.000 0.888 16 E N 1.341 121.526 120.200 -0.025 0.000 2.374 16 E HA 0.259 4.607 4.350 -0.003 0.000 0.260 16 E C -0.802 175.436 176.600 -0.602 0.000 1.101 16 E CA -0.535 55.657 56.400 -0.347 0.000 0.907 16 E CB 0.562 29.982 29.700 -0.467 0.000 1.014 16 E HN 0.105 nan 8.360 nan 0.000 0.427 17 V N 4.661 124.202 119.914 -0.623 0.000 2.435 17 V HA 0.201 4.319 4.120 -0.003 0.000 0.290 17 V C -0.196 175.517 176.094 -0.635 0.000 1.030 17 V CA -0.161 61.856 62.300 -0.472 0.000 0.881 17 V CB 1.068 32.759 31.823 -0.221 0.000 0.983 17 V HN 0.707 nan 8.190 nan 0.000 0.445 18 F N 1.163 121.152 119.950 0.065 0.000 2.752 18 F HA 0.320 4.845 4.527 -0.003 0.000 0.310 18 F C 0.760 176.452 175.800 -0.180 0.000 1.097 18 F CA -0.207 57.784 58.000 -0.016 0.000 1.238 18 F CB 0.444 39.482 39.000 0.063 0.000 1.061 18 F HN 0.367 nan 8.300 nan 0.000 0.591 19 C N 2.022 121.294 119.300 -0.048 0.000 2.397 19 C HA 0.496 4.954 4.460 -0.003 0.000 0.325 19 C C 0.141 174.974 174.990 -0.262 0.000 1.201 19 C CA -0.816 57.946 59.018 -0.426 0.000 1.377 19 C CB 0.663 28.126 27.740 -0.461 0.000 2.038 19 C HN 0.531 nan 8.230 nan 0.000 0.457 20 N N 1.161 119.685 118.700 -0.294 0.000 2.453 20 N HA 0.088 4.826 4.740 -0.003 0.000 0.267 20 N C -0.558 174.928 175.510 -0.040 0.000 1.482 20 N CA -0.265 52.710 53.050 -0.125 0.000 0.841 20 N CB -0.050 38.354 38.487 -0.140 0.000 1.408 20 N HN 0.800 nan 8.380 nan 0.000 0.490 21 Q N -0.188 119.659 119.800 0.078 0.000 3.105 21 Q HA 0.591 4.929 4.340 -0.003 0.000 0.280 21 Q C -0.588 175.720 176.000 0.513 0.000 1.042 21 Q CA -0.999 54.974 55.803 0.284 0.000 0.857 21 Q CB 1.765 30.703 28.738 0.333 0.000 1.468 21 Q HN 0.152 nan 8.270 nan 0.000 0.494 22 I N 1.152 121.999 120.570 0.462 0.000 2.365 22 I HA 0.208 4.376 4.170 -0.003 0.000 0.291 22 I C -0.896 175.439 176.117 0.363 0.000 1.004 22 I CA -0.189 61.333 61.300 0.369 0.000 1.311 22 I CB 0.607 38.742 38.000 0.225 0.000 1.401 22 I HN 0.363 nan 8.210 nan 0.000 0.491 23 F N 8.190 128.123 119.950 -0.028 0.000 2.332 23 F HA 0.627 5.152 4.527 -0.004 0.000 0.368 23 F C -0.633 175.041 175.800 -0.210 0.000 1.110 23 F CA -0.374 57.372 58.000 -0.423 0.000 1.087 23 F CB 0.412 38.995 39.000 -0.695 0.000 1.235 23 F HN 0.190 nan 8.300 nan 0.000 0.470 24 I N 5.522 125.843 120.570 -0.415 0.000 2.569 24 I HA 0.224 4.392 4.170 -0.003 0.000 0.290 24 I C -0.344 175.544 176.117 -0.381 0.000 1.088 24 I CA -1.020 60.091 61.300 -0.315 0.000 1.047 24 I CB 1.846 39.684 38.000 -0.271 0.000 1.237 24 I HN 0.501 nan 8.210 nan 0.000 0.421 25 N N 4.750 123.242 118.700 -0.346 0.000 2.727 25 N HA -0.245 4.493 4.740 -0.003 0.000 0.249 25 N C 0.053 175.314 175.510 -0.415 0.000 1.048 25 N CA 1.271 54.155 53.050 -0.276 0.000 0.714 25 N CB -1.032 37.373 38.487 -0.137 0.000 0.959 25 N HN 0.938 nan 8.380 nan 0.000 0.544 26 N N -1.661 116.568 118.700 -0.784 0.000 2.708 26 N HA -0.251 4.487 4.740 -0.003 0.000 0.251 26 N C -0.845 174.194 175.510 -0.785 0.000 1.123 26 N CA 1.362 53.915 53.050 -0.827 0.000 0.739 26 N CB -0.385 37.963 38.487 -0.232 0.000 1.113 26 N HN 0.635 nan 8.380 nan 0.000 0.561 27 E N -1.017 118.644 120.200 -0.899 0.000 2.392 27 E HA 0.463 4.811 4.350 -0.003 0.000 0.269 27 E C -1.045 175.104 176.600 -0.752 0.000 0.924 27 E CA -0.724 55.297 56.400 -0.632 0.000 0.784 27 E CB 1.089 30.549 29.700 -0.401 0.000 1.292 27 E HN 0.130 nan 8.360 nan 0.000 0.447 28 W N 1.313 122.448 121.300 -0.274 0.000 2.433 28 W HA 0.352 5.010 4.660 -0.003 0.000 0.315 28 W C 0.151 176.479 176.519 -0.319 0.000 1.087 28 W CA -0.335 56.934 57.345 -0.127 0.000 1.205 28 W CB 0.950 30.412 29.460 0.003 0.000 1.288 28 W HN 0.287 nan 8.180 nan 0.000 0.504 29 H N 1.589 120.797 119.070 0.231 0.000 2.747 29 H HA 0.238 4.792 4.556 -0.003 0.000 0.371 29 H C -0.610 174.802 175.328 0.140 0.000 1.161 29 H CA -0.925 55.201 56.048 0.130 0.000 1.167 29 H CB 1.860 31.656 29.762 0.056 0.000 1.732 29 H HN 0.244 nan 8.280 nan 0.000 0.544 30 D N 0.574 121.100 120.400 0.210 0.000 2.358 30 D HA 0.268 4.906 4.640 -0.003 0.000 0.244 30 D C 0.441 176.823 176.300 0.137 0.000 1.163 30 D CA -0.369 53.717 54.000 0.143 0.000 0.945 30 D CB 1.007 41.863 40.800 0.093 0.000 1.152 30 D HN 0.603 nan 8.370 nan 0.000 0.451 31 A N 0.575 123.454 122.820 0.098 0.000 2.466 31 A HA 0.094 4.412 4.320 -0.003 0.000 0.238 31 A C 1.528 179.148 177.584 0.060 0.000 1.074 31 A CA -0.444 51.636 52.037 0.073 0.000 0.774 31 A CB 0.276 19.312 19.000 0.060 0.000 1.015 31 A HN 0.408 nan 8.150 nan 0.000 0.498 32 V N 1.993 121.932 119.914 0.043 0.000 2.469 32 V HA -0.227 3.891 4.120 -0.003 0.000 0.251 32 V C 2.605 178.721 176.094 0.037 0.000 1.064 32 V CA 2.676 64.998 62.300 0.036 0.000 1.066 32 V CB -0.792 31.045 31.823 0.023 0.000 0.667 32 V HN 1.108 nan 8.190 nan 0.000 0.461 33 S N -1.001 114.722 115.700 0.039 0.000 2.528 33 S HA -0.011 4.457 4.470 -0.003 0.000 0.219 33 S C 1.225 175.851 174.600 0.042 0.000 0.985 33 S CA 0.237 58.460 58.200 0.039 0.000 0.914 33 S CB -0.106 63.119 63.200 0.042 0.000 0.776 33 S HN 0.588 nan 8.310 nan 0.000 0.526 34 R N -0.068 120.460 120.500 0.046 0.000 3.954 34 R HA -0.120 4.218 4.340 -0.003 0.000 0.422 34 R C -0.708 175.619 176.300 0.044 0.000 1.091 34 R CA 1.127 57.253 56.100 0.044 0.000 1.168 34 R CB -2.143 28.180 30.300 0.038 0.000 1.752 34 R HN 0.515 nan 8.270 nan 0.000 0.547 35 K N 1.437 121.868 120.400 0.052 0.000 2.258 35 K HA 0.223 4.541 4.320 -0.003 0.000 0.264 35 K C 0.817 177.454 176.600 0.063 0.000 1.007 35 K CA 0.705 57.030 56.287 0.063 0.000 0.941 35 K CB 0.752 33.299 32.500 0.079 0.000 0.966 35 K HN 0.207 nan 8.250 nan 0.000 0.480 36 T N -1.151 113.443 114.554 0.066 0.000 2.901 36 T HA 0.702 5.050 4.350 -0.003 0.000 0.293 36 T C -0.818 173.958 174.700 0.125 0.000 1.084 36 T CA -1.031 61.083 62.100 0.023 0.000 1.008 36 T CB 0.772 69.605 68.868 -0.059 0.000 1.170 36 T HN 0.472 nan 8.240 nan 0.000 0.509 37 F N -0.978 118.990 119.950 0.029 0.000 2.588 37 F HA 0.878 5.402 4.527 -0.003 0.000 0.314 37 F C -3.144 172.701 175.800 0.075 0.000 1.069 37 F CA -2.966 55.091 58.000 0.095 0.000 0.931 37 F CB 1.418 40.514 39.000 0.161 0.000 1.260 37 F HN 0.424 nan 8.300 nan 0.000 0.465 38 P HA 0.219 nan 4.420 nan 0.000 0.288 38 P C -0.971 176.456 177.300 0.212 0.000 1.267 38 P CA -0.161 62.999 63.100 0.100 0.000 0.815 38 P CB 1.974 33.733 31.700 0.100 0.000 0.989 39 T N 1.667 116.274 114.554 0.089 0.000 2.823 39 T HA 0.456 4.804 4.350 -0.003 0.000 0.279 39 T C -0.671 174.062 174.700 0.055 0.000 0.998 39 T CA -0.530 61.643 62.100 0.123 0.000 0.994 39 T CB 0.479 69.417 68.868 0.117 0.000 0.960 39 T HN 0.088 nan 8.240 nan 0.000 0.448 40 V N 5.193 125.138 119.914 0.052 0.000 2.667 40 V HA 0.449 4.567 4.120 -0.003 0.000 0.308 40 V C 0.472 176.574 176.094 0.012 0.000 1.048 40 V CA -1.171 61.148 62.300 0.031 0.000 0.928 40 V CB 1.771 33.627 31.823 0.055 0.000 1.004 40 V HN 0.972 nan 8.190 nan 0.000 0.444 41 N N 4.738 123.434 118.700 -0.008 0.000 2.411 41 N HA 0.200 4.938 4.740 -0.003 0.000 0.259 41 N C -1.572 173.899 175.510 -0.066 0.000 1.103 41 N CA -1.343 51.691 53.050 -0.025 0.000 0.954 41 N CB 1.328 39.806 38.487 -0.017 0.000 1.085 41 N HN 0.421 nan 8.380 nan 0.000 0.485 42 P HA -0.048 nan 4.420 nan 0.000 0.226 42 P C 0.477 177.555 177.300 -0.371 0.000 1.153 42 P CA 0.827 63.858 63.100 -0.114 0.000 0.777 42 P CB 0.379 32.039 31.700 -0.066 0.000 0.794 43 S N -0.459 115.105 115.700 -0.227 0.000 2.436 43 S HA -0.043 4.425 4.470 -0.003 0.000 0.228 43 S C 1.881 176.440 174.600 -0.068 0.000 1.014 43 S CA 1.810 59.943 58.200 -0.112 0.000 0.950 43 S CB -0.629 62.617 63.200 0.077 0.000 0.784 43 S HN 0.438 nan 8.310 nan 0.000 0.504 44 T N -3.075 111.396 114.554 -0.137 0.000 2.964 44 T HA 0.451 4.799 4.350 -0.003 0.000 0.249 44 T C 1.529 176.104 174.700 -0.209 0.000 1.000 44 T CA 0.888 62.913 62.100 -0.124 0.000 0.992 44 T CB 0.277 69.109 68.868 -0.059 0.000 1.087 44 T HN 0.506 nan 8.240 nan 0.000 0.489 45 G N 1.462 110.104 108.800 -0.264 0.000 2.179 45 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.260 45 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.260 45 G C -0.173 174.676 174.900 -0.084 0.000 0.977 45 G CA 0.156 45.114 45.100 -0.238 0.000 0.641 45 G HN 0.616 nan 8.290 nan 0.000 0.533 46 E N -0.106 120.053 120.200 -0.068 0.000 2.283 46 E HA 0.514 4.862 4.350 -0.003 0.000 0.271 46 E C 0.589 177.177 176.600 -0.019 0.000 1.031 46 E CA -0.719 55.659 56.400 -0.036 0.000 0.868 46 E CB 2.004 31.681 29.700 -0.037 0.000 1.094 46 E HN 0.106 nan 8.360 nan 0.000 0.401 47 V N 3.595 123.503 119.914 -0.011 0.000 2.637 47 V HA -0.002 4.116 4.120 -0.003 0.000 0.296 47 V C 1.745 177.827 176.094 -0.020 0.000 1.046 47 V CA 0.345 62.641 62.300 -0.006 0.000 1.066 47 V CB 0.458 32.280 31.823 -0.002 0.000 0.968 47 V HN 0.622 nan 8.190 nan 0.000 0.483 48 I N 3.584 124.141 120.570 -0.022 0.000 2.235 48 I HA 0.028 4.196 4.170 -0.003 0.000 0.241 48 I C 0.927 177.011 176.117 -0.055 0.000 1.085 48 I CA 1.321 62.599 61.300 -0.037 0.000 1.378 48 I CB 0.198 38.178 38.000 -0.033 0.000 1.076 48 I HN 0.867 nan 8.210 nan 0.000 0.415 49 C N -1.928 117.334 119.300 -0.063 0.000 3.259 49 C HA 0.416 4.874 4.460 -0.003 0.000 0.344 49 C C -1.138 173.783 174.990 -0.116 0.000 1.401 49 C CA -1.191 57.775 59.018 -0.086 0.000 1.219 49 C CB 1.381 29.058 27.740 -0.104 0.000 1.521 49 C HN 0.180 nan 8.230 nan 0.000 0.455 50 Q N 0.634 120.353 119.800 -0.135 0.000 2.230 50 Q HA 0.729 5.067 4.340 -0.003 0.000 0.248 50 Q C -0.597 175.216 176.000 -0.313 0.000 0.915 50 Q CA -0.218 55.464 55.803 -0.202 0.000 0.900 50 Q CB 1.944 30.605 28.738 -0.129 0.000 1.229 50 Q HN 0.714 nan 8.270 nan 0.000 0.439 51 V N 0.638 120.193 119.914 -0.599 0.000 2.735 51 V HA 0.480 4.598 4.120 -0.003 0.000 0.310 51 V C -0.379 175.394 176.094 -0.534 0.000 1.061 51 V CA -1.204 60.714 62.300 -0.637 0.000 0.913 51 V CB 1.915 33.204 31.823 -0.890 0.000 1.005 51 V HN 0.909 nan 8.190 nan 0.000 0.428 52 A N 2.620 125.336 122.820 -0.174 0.000 2.566 52 A HA 0.143 4.461 4.320 -0.003 0.000 0.245 52 A C 0.399 178.058 177.584 0.124 0.000 1.056 52 A CA 0.362 52.399 52.037 -0.000 0.000 0.757 52 A CB -0.183 18.872 19.000 0.091 0.000 0.979 52 A HN 0.888 nan 8.150 nan 0.000 0.508 53 E N 3.149 123.437 120.200 0.146 0.000 1.986 53 E HA 0.379 4.727 4.350 -0.003 0.000 0.264 53 E C 0.596 177.209 176.600 0.022 0.000 1.023 53 E CA -0.283 56.211 56.400 0.157 0.000 0.834 53 E CB 0.267 30.031 29.700 0.108 0.000 1.111 53 E HN 0.790 nan 8.360 nan 0.000 0.417 54 G N 3.372 112.183 108.800 0.018 0.000 2.467 54 G HA2 0.109 4.067 3.960 -0.003 0.000 0.257 54 G HA3 0.109 4.067 3.960 -0.003 0.000 0.257 54 G C -0.389 174.494 174.900 -0.029 0.000 1.227 54 G CA -0.253 44.853 45.100 0.011 0.000 0.835 54 G HN 0.574 nan 8.290 nan 0.000 0.556 55 D N -0.521 119.880 120.400 0.002 0.000 2.837 55 D HA 0.193 4.831 4.640 -0.003 0.000 0.294 55 D C 1.352 177.668 176.300 0.027 0.000 1.158 55 D CA -0.780 53.227 54.000 0.012 0.000 1.073 55 D CB 1.679 42.491 40.800 0.021 0.000 1.419 55 D HN 0.289 nan 8.370 nan 0.000 0.584 56 K N 0.430 120.851 120.400 0.035 0.000 2.059 56 K HA -0.197 4.121 4.320 -0.003 0.000 0.212 56 K C 1.516 178.144 176.600 0.046 0.000 1.050 56 K CA 1.859 58.173 56.287 0.045 0.000 0.927 56 K CB 0.030 32.551 32.500 0.036 0.000 0.714 56 K HN 0.317 nan 8.250 nan 0.000 0.447 57 E N 0.174 120.392 120.200 0.031 0.000 2.110 57 E HA -0.181 4.167 4.350 -0.003 0.000 0.193 57 E C 1.729 178.336 176.600 0.011 0.000 0.988 57 E CA 1.422 57.836 56.400 0.023 0.000 0.804 57 E CB -0.008 29.702 29.700 0.017 0.000 0.745 57 E HN 0.469 nan 8.360 nan 0.000 0.458 58 D N 0.355 120.759 120.400 0.006 0.000 2.103 58 D HA -0.112 4.526 4.640 -0.003 0.000 0.199 58 D C 2.160 178.449 176.300 -0.018 0.000 0.978 58 D CA 0.812 54.802 54.000 -0.016 0.000 0.829 58 D CB -0.142 40.658 40.800 0.001 0.000 0.981 58 D HN 0.044 nan 8.370 nan 0.000 0.464 59 V N 2.139 122.059 119.914 0.010 0.000 2.392 59 V HA -0.229 3.889 4.120 -0.003 0.000 0.249 59 V C 1.995 178.088 176.094 -0.001 0.000 1.059 59 V CA 1.710 64.015 62.300 0.009 0.000 1.051 59 V CB -0.429 31.423 31.823 0.048 0.000 0.658 59 V HN 0.055 nan 8.190 nan 0.000 0.455 60 D N 0.013 120.447 120.400 0.058 0.000 2.117 60 D HA -0.143 4.495 4.640 -0.003 0.000 0.197 60 D C 2.267 178.575 176.300 0.013 0.000 0.987 60 D CA 1.189 55.251 54.000 0.105 0.000 0.829 60 D CB -0.174 40.698 40.800 0.119 0.000 0.961 60 D HN 0.473 nan 8.370 nan 0.000 0.460 61 K N 0.731 121.112 120.400 -0.032 0.000 2.026 61 K HA -0.061 4.257 4.320 -0.003 0.000 0.208 61 K C 2.189 178.727 176.600 -0.103 0.000 1.048 61 K CA 1.151 57.389 56.287 -0.081 0.000 0.929 61 K CB -0.118 32.297 32.500 -0.143 0.000 0.713 61 K HN 0.017 nan 8.250 nan 0.000 0.439 62 A N 1.361 124.117 122.820 -0.107 0.000 1.902 62 A HA -0.115 4.204 4.320 -0.003 0.000 0.217 62 A C 2.451 179.966 177.584 -0.115 0.000 1.181 62 A CA 1.395 53.367 52.037 -0.109 0.000 0.623 62 A CB -0.686 18.265 19.000 -0.082 0.000 0.818 62 A HN 0.072 nan 8.150 nan 0.000 0.443 63 V N 0.072 119.893 119.914 -0.156 0.000 2.343 63 V HA -0.276 3.842 4.120 -0.003 0.000 0.247 63 V C 2.439 178.461 176.094 -0.121 0.000 1.051 63 V CA 2.392 64.558 62.300 -0.222 0.000 1.036 63 V CB -0.670 30.827 31.823 -0.543 0.000 0.654 63 V HN 0.550 nan 8.190 nan 0.000 0.451 64 K N 0.198 120.556 120.400 -0.070 0.000 2.097 64 K HA -0.076 4.242 4.320 -0.003 0.000 0.205 64 K C 2.312 178.899 176.600 -0.021 0.000 1.050 64 K CA 1.371 57.646 56.287 -0.021 0.000 0.938 64 K CB -0.401 32.098 32.500 -0.003 0.000 0.718 64 K HN 0.472 nan 8.250 nan 0.000 0.442 65 A N 1.493 124.285 122.820 -0.047 0.000 1.902 65 A HA -0.117 4.201 4.320 -0.003 0.000 0.217 65 A C 2.367 179.935 177.584 -0.027 0.000 1.181 65 A CA 1.852 53.861 52.037 -0.047 0.000 0.623 65 A CB -0.701 18.248 19.000 -0.086 0.000 0.818 65 A HN 0.326 nan 8.150 nan 0.000 0.443 66 A N -0.250 122.547 122.820 -0.039 0.000 1.898 66 A HA -0.128 4.190 4.320 -0.003 0.000 0.216 66 A C 2.174 179.791 177.584 0.054 0.000 1.181 66 A CA 2.081 54.108 52.037 -0.017 0.000 0.620 66 A CB -0.448 18.517 19.000 -0.059 0.000 0.819 66 A HN 0.454 nan 8.150 nan 0.000 0.442 67 R N 0.369 120.893 120.500 0.039 0.000 2.091 67 R HA -0.068 4.270 4.340 -0.003 0.000 0.238 67 R C 2.104 178.495 176.300 0.151 0.000 1.136 67 R CA 2.030 58.192 56.100 0.104 0.000 0.959 67 R CB -0.934 29.405 30.300 0.065 0.000 0.856 67 R HN 0.396 nan 8.270 nan 0.000 0.437 68 A N 0.193 123.069 122.820 0.093 0.000 1.902 68 A HA -0.043 4.275 4.320 -0.003 0.000 0.217 68 A C 2.367 180.021 177.584 0.115 0.000 1.181 68 A CA 1.823 53.911 52.037 0.085 0.000 0.623 68 A CB -1.092 17.936 19.000 0.046 0.000 0.818 68 A HN 0.488 nan 8.150 nan 0.000 0.443 69 A N -2.056 120.839 122.820 0.126 0.000 2.070 69 A HA 0.008 4.326 4.320 -0.003 0.000 0.220 69 A C 1.805 179.560 177.584 0.285 0.000 1.159 69 A CA 1.385 53.519 52.037 0.161 0.000 0.656 69 A CB -0.552 18.502 19.000 0.091 0.000 0.800 69 A HN 0.614 nan 8.150 nan 0.000 0.453 70 F N 0.348 120.378 119.950 0.133 0.000 2.765 70 F HA 0.181 4.707 4.527 -0.003 0.000 0.302 70 F C 0.661 176.536 175.800 0.125 0.000 1.111 70 F CA -0.175 57.928 58.000 0.172 0.000 1.359 70 F CB 0.134 39.218 39.000 0.141 0.000 1.097 70 F HN 0.101 nan 8.300 nan 0.000 0.577 71 Q N 1.721 121.571 119.800 0.082 0.000 2.330 71 Q HA 0.036 4.375 4.340 -0.003 0.000 0.279 71 Q C -0.133 175.818 176.000 -0.082 0.000 1.024 71 Q CA -0.200 55.607 55.803 0.006 0.000 0.900 71 Q CB 0.778 29.544 28.738 0.047 0.000 1.221 71 Q HN 0.249 nan 8.270 nan 0.000 0.396 72 L N 1.876 123.036 121.223 -0.106 0.000 2.615 72 L HA 0.008 4.346 4.340 -0.003 0.000 0.284 72 L C 1.274 178.111 176.870 -0.055 0.000 1.237 72 L CA 2.292 57.069 54.840 -0.105 0.000 0.905 72 L CB -0.009 42.009 42.059 -0.068 0.000 1.149 72 L HN 0.946 nan 8.230 nan 0.000 0.499 73 G N 1.966 110.732 108.800 -0.056 0.000 2.176 73 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.253 73 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.253 73 G C 0.358 175.254 174.900 -0.005 0.000 0.979 73 G CA 0.412 45.496 45.100 -0.026 0.000 0.641 73 G HN 1.150 nan 8.290 nan 0.000 0.530 74 S N 0.288 115.991 115.700 0.004 0.000 2.600 74 S HA 0.569 5.037 4.470 -0.003 0.000 0.265 74 S C -0.532 174.112 174.600 0.073 0.000 1.325 74 S CA -0.284 57.947 58.200 0.052 0.000 1.002 74 S CB 1.869 65.124 63.200 0.091 0.000 0.921 74 S HN -0.011 nan 8.310 nan 0.000 0.554 75 P HA -0.117 nan 4.420 nan 0.000 0.216 75 P C 1.266 178.687 177.300 0.202 0.000 1.153 75 P CA 1.287 64.463 63.100 0.127 0.000 0.858 75 P CB -0.122 31.663 31.700 0.141 0.000 0.789 76 W N 0.152 121.481 121.300 0.049 0.000 2.388 76 W HA -0.115 4.543 4.660 -0.003 0.000 0.294 76 W C 1.678 178.227 176.519 0.049 0.000 1.212 76 W CA 0.688 58.081 57.345 0.081 0.000 1.271 76 W CB -0.086 29.451 29.460 0.128 0.000 1.126 76 W HN -0.148 nan 8.180 nan 0.000 0.535 77 R N 0.349 120.838 120.500 -0.018 0.000 2.119 77 R HA -0.033 4.305 4.340 -0.003 0.000 0.222 77 R C 2.072 178.276 176.300 -0.161 0.000 1.088 77 R CA 0.906 56.895 56.100 -0.185 0.000 0.984 77 R CB -0.615 29.568 30.300 -0.196 0.000 0.884 77 R HN 0.309 nan 8.270 nan 0.000 0.447 78 R N -0.127 120.319 120.500 -0.089 0.000 2.200 78 R HA 0.153 4.491 4.340 -0.003 0.000 0.208 78 R C 1.149 177.398 176.300 -0.086 0.000 1.033 78 R CA -0.156 55.900 56.100 -0.074 0.000 1.000 78 R CB -0.054 30.222 30.300 -0.039 0.000 0.906 78 R HN 0.105 nan 8.270 nan 0.000 0.462 79 M N 2.409 121.949 119.600 -0.099 0.000 2.248 79 M HA -0.081 4.397 4.480 -0.003 0.000 0.343 79 M C -0.725 175.512 176.300 -0.104 0.000 1.243 79 M CA 0.461 55.705 55.300 -0.094 0.000 1.025 79 M CB 0.449 33.003 32.600 -0.077 0.000 1.759 79 M HN -0.055 nan 8.290 nan 0.000 0.452 80 D N 4.153 124.521 120.400 -0.054 0.000 2.488 80 D HA 0.051 4.689 4.640 -0.003 0.000 0.238 80 D C 0.871 177.160 176.300 -0.019 0.000 1.138 80 D CA 0.594 54.579 54.000 -0.025 0.000 0.873 80 D CB 1.001 41.804 40.800 0.005 0.000 1.183 80 D HN 0.754 nan 8.370 nan 0.000 0.458 81 A N 2.672 125.473 122.820 -0.032 0.000 1.917 81 A HA -0.242 4.076 4.320 -0.003 0.000 0.219 81 A C 2.156 179.746 177.584 0.010 0.000 1.182 81 A CA 2.336 54.357 52.037 -0.027 0.000 0.633 81 A CB -0.675 18.326 19.000 0.001 0.000 0.819 81 A HN 0.616 nan 8.150 nan 0.000 0.448 82 S N -1.132 114.586 115.700 0.028 0.000 2.400 82 S HA -0.275 4.193 4.470 -0.003 0.000 0.232 82 S C 1.846 176.474 174.600 0.047 0.000 1.025 82 S CA 1.722 59.943 58.200 0.035 0.000 0.993 82 S CB -0.731 62.492 63.200 0.037 0.000 0.808 82 S HN 0.745 nan 8.310 nan 0.000 0.478 83 H N 1.518 120.571 119.070 -0.028 0.000 2.462 83 H HA 0.227 4.782 4.556 -0.003 0.000 0.292 83 H C 2.309 177.625 175.328 -0.019 0.000 1.049 83 H CA 1.305 57.336 56.048 -0.028 0.000 1.334 83 H CB -0.038 29.703 29.762 -0.035 0.000 1.404 83 H HN 0.360 nan 8.280 nan 0.000 0.544 84 R N -0.764 119.732 120.500 -0.006 0.000 2.096 84 R HA -0.072 4.266 4.340 -0.003 0.000 0.235 84 R C 2.480 178.812 176.300 0.053 0.000 1.127 84 R CA 1.072 57.190 56.100 0.030 0.000 0.968 84 R CB -0.434 29.854 30.300 -0.020 0.000 0.861 84 R HN 0.405 nan 8.270 nan 0.000 0.440 85 G N 1.118 109.930 108.800 0.021 0.000 2.408 85 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.217 85 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.217 85 G C 1.432 176.314 174.900 -0.029 0.000 1.150 85 G CA 0.119 45.237 45.100 0.030 0.000 0.776 85 G HN 0.109 nan 8.290 nan 0.000 0.542 86 R N 0.261 120.684 120.500 -0.128 0.000 2.091 86 R HA 0.053 4.391 4.340 -0.003 0.000 0.238 86 R C 2.612 178.775 176.300 -0.228 0.000 1.136 86 R CA 0.661 56.640 56.100 -0.202 0.000 0.959 86 R CB -1.123 28.960 30.300 -0.361 0.000 0.856 86 R HN 0.401 nan 8.270 nan 0.000 0.437 87 L N 0.340 121.366 121.223 -0.328 0.000 2.056 87 L HA -0.118 4.220 4.340 -0.003 0.000 0.207 87 L C 2.511 179.342 176.870 -0.065 0.000 1.078 87 L CA 0.886 55.488 54.840 -0.397 0.000 0.749 87 L CB -0.444 41.115 42.059 -0.834 0.000 0.901 87 L HN 0.108 nan 8.230 nan 0.000 0.433 88 L N -0.263 121.052 121.223 0.153 0.000 2.046 88 L HA -0.227 4.112 4.340 -0.003 0.000 0.208 88 L C 2.387 179.359 176.870 0.169 0.000 1.077 88 L CA 1.060 56.073 54.840 0.289 0.000 0.747 88 L CB -0.520 41.702 42.059 0.271 0.000 0.896 88 L HN 0.355 nan 8.230 nan 0.000 0.432 89 N N -0.168 118.583 118.700 0.086 0.000 2.166 89 N HA -0.199 4.539 4.740 -0.003 0.000 0.186 89 N C 1.947 177.492 175.510 0.058 0.000 1.019 89 N CA 0.950 54.037 53.050 0.062 0.000 0.856 89 N CB -0.183 38.318 38.487 0.024 0.000 0.993 89 N HN 0.164 nan 8.380 nan 0.000 0.426 90 R N 1.105 121.627 120.500 0.036 0.000 2.092 90 R HA 0.014 4.352 4.340 -0.003 0.000 0.231 90 R C 2.006 178.359 176.300 0.089 0.000 1.119 90 R CA 0.727 56.849 56.100 0.037 0.000 0.970 90 R CB -0.919 29.372 30.300 -0.015 0.000 0.864 90 R HN 0.154 nan 8.270 nan 0.000 0.440 91 L N 0.294 121.607 121.223 0.152 0.000 2.046 91 L HA 0.028 4.366 4.340 -0.003 0.000 0.208 91 L C 2.096 179.048 176.870 0.137 0.000 1.077 91 L CA 2.254 57.207 54.840 0.188 0.000 0.747 91 L CB -1.048 41.182 42.059 0.285 0.000 0.896 91 L HN 0.266 nan 8.230 nan 0.000 0.432 92 A N -0.868 122.028 122.820 0.127 0.000 1.902 92 A HA -0.225 4.093 4.320 -0.003 0.000 0.217 92 A C 2.003 179.641 177.584 0.089 0.000 1.181 92 A CA 1.862 53.963 52.037 0.106 0.000 0.623 92 A CB -0.852 18.209 19.000 0.103 0.000 0.818 92 A HN 0.530 nan 8.150 nan 0.000 0.443 93 D N 0.197 120.646 120.400 0.081 0.000 2.104 93 D HA -0.141 4.497 4.640 -0.003 0.000 0.194 93 D C 1.958 178.306 176.300 0.081 0.000 0.994 93 D CA 1.261 55.303 54.000 0.071 0.000 0.830 93 D CB -0.400 40.434 40.800 0.057 0.000 0.959 93 D HN 0.471 nan 8.370 nan 0.000 0.452 94 L N 0.343 121.620 121.223 0.090 0.000 2.083 94 L HA -0.114 4.224 4.340 -0.003 0.000 0.209 94 L C 2.553 179.501 176.870 0.132 0.000 1.083 94 L CA 0.628 55.530 54.840 0.103 0.000 0.752 94 L CB -0.320 41.799 42.059 0.100 0.000 0.899 94 L HN 0.020 nan 8.230 nan 0.000 0.433 95 I N -0.183 120.465 120.570 0.129 0.000 2.226 95 I HA -0.289 3.879 4.170 -0.003 0.000 0.245 95 I C 2.629 178.811 176.117 0.110 0.000 1.100 95 I CA 1.304 62.687 61.300 0.139 0.000 1.374 95 I CB -0.204 37.866 38.000 0.116 0.000 1.057 95 I HN 0.324 nan 8.210 nan 0.000 0.413 96 E N 1.153 121.404 120.200 0.084 0.000 2.051 96 E HA -0.285 4.063 4.350 -0.003 0.000 0.192 96 E C 2.389 179.043 176.600 0.090 0.000 0.991 96 E CA 1.098 57.537 56.400 0.064 0.000 0.799 96 E CB -0.060 29.673 29.700 0.056 0.000 0.748 96 E HN 0.236 nan 8.360 nan 0.000 0.449 97 R N 0.260 120.819 120.500 0.099 0.000 2.133 97 R HA -0.181 4.157 4.340 -0.003 0.000 0.247 97 R C 0.418 176.797 176.300 0.131 0.000 1.151 97 R CA 1.988 58.150 56.100 0.104 0.000 0.971 97 R CB -0.022 30.334 30.300 0.093 0.000 0.866 97 R HN 0.157 nan 8.270 nan 0.000 0.447 98 D N -0.903 119.595 120.400 0.163 0.000 2.424 98 D HA 0.029 4.667 4.640 -0.003 0.000 0.220 98 D C 1.123 177.552 176.300 0.215 0.000 1.150 98 D CA -0.080 54.047 54.000 0.212 0.000 0.831 98 D CB 0.202 41.181 40.800 0.299 0.000 0.981 98 D HN 0.246 nan 8.370 nan 0.000 0.500 99 R N 0.536 121.128 120.500 0.155 0.000 2.083 99 R HA -0.135 4.203 4.340 -0.003 0.000 0.237 99 R C 1.342 177.752 176.300 0.183 0.000 1.137 99 R CA 1.669 57.819 56.100 0.083 0.000 0.951 99 R CB -0.074 30.199 30.300 -0.044 0.000 0.851 99 R HN -0.019 nan 8.270 nan 0.000 0.434 100 T N 0.003 114.761 114.554 0.340 0.000 2.746 100 T HA -0.192 4.156 4.350 -0.003 0.000 0.267 100 T C 1.367 176.305 174.700 0.396 0.000 1.039 100 T CA 1.507 63.901 62.100 0.489 0.000 1.142 100 T CB -0.484 68.626 68.868 0.404 0.000 0.866 100 T HN 0.419 nan 8.240 nan 0.000 0.444 101 Y N 1.758 122.162 120.300 0.172 0.000 2.163 101 Y HA 0.004 4.552 4.550 -0.003 0.000 0.288 101 Y C 2.002 177.941 175.900 0.065 0.000 1.136 101 Y CA 0.954 59.109 58.100 0.091 0.000 1.147 101 Y CB -0.603 37.862 38.460 0.009 0.000 0.987 101 Y HN 0.090 nan 8.280 nan 0.000 0.509 102 L N -0.101 121.059 121.223 -0.107 0.000 2.046 102 L HA -0.230 4.108 4.340 -0.003 0.000 0.208 102 L C 2.791 179.612 176.870 -0.083 0.000 1.077 102 L CA 1.216 55.940 54.840 -0.193 0.000 0.747 102 L CB -0.951 41.103 42.059 -0.008 0.000 0.896 102 L HN 0.394 nan 8.230 nan 0.000 0.432 103 A N -0.125 122.733 122.820 0.063 0.000 1.902 103 A HA -0.198 4.120 4.320 -0.003 0.000 0.217 103 A C 2.491 180.236 177.584 0.268 0.000 1.181 103 A CA 1.837 53.952 52.037 0.130 0.000 0.623 103 A CB -0.667 18.430 19.000 0.161 0.000 0.818 103 A HN 0.427 nan 8.150 nan 0.000 0.443 104 A N -0.753 122.289 122.820 0.369 0.000 1.898 104 A HA 0.042 4.360 4.320 -0.003 0.000 0.216 104 A C 2.104 179.786 177.584 0.164 0.000 1.181 104 A CA 1.614 53.892 52.037 0.401 0.000 0.620 104 A CB -0.579 18.573 19.000 0.253 0.000 0.819 104 A HN 0.628 nan 8.150 nan 0.000 0.442 105 L N 0.034 121.182 121.223 -0.125 0.000 2.083 105 L HA -0.124 4.214 4.340 -0.003 0.000 0.209 105 L C 2.205 179.027 176.870 -0.081 0.000 1.083 105 L CA 2.663 57.386 54.840 -0.197 0.000 0.752 105 L CB -0.703 41.061 42.059 -0.491 0.000 0.899 105 L HN 0.514 nan 8.230 nan 0.000 0.433 106 E N -1.009 119.152 120.200 -0.065 0.000 2.058 106 E HA -0.210 4.138 4.350 -0.003 0.000 0.194 106 E C 2.046 178.617 176.600 -0.049 0.000 0.997 106 E CA 2.109 58.486 56.400 -0.040 0.000 0.801 106 E CB -0.371 29.311 29.700 -0.029 0.000 0.746 106 E HN 0.481 nan 8.360 nan 0.000 0.450 107 T N 0.555 115.078 114.554 -0.051 0.000 2.788 107 T HA -0.136 4.212 4.350 -0.003 0.000 0.268 107 T C 1.680 176.285 174.700 -0.159 0.000 1.044 107 T CA 1.124 63.118 62.100 -0.176 0.000 1.139 107 T CB -0.297 68.340 68.868 -0.385 0.000 0.867 107 T HN 0.103 nan 8.240 nan 0.000 0.454 108 L N 1.102 122.318 121.223 -0.013 0.000 2.056 108 L HA -0.040 4.298 4.340 -0.003 0.000 0.207 108 L C 2.032 178.902 176.870 -0.001 0.000 1.078 108 L CA 1.817 56.694 54.840 0.061 0.000 0.749 108 L CB -0.334 41.793 42.059 0.114 0.000 0.901 108 L HN 0.067 nan 8.230 nan 0.000 0.433 109 D N -1.725 118.666 120.400 -0.015 0.000 2.271 109 D HA -0.129 4.509 4.640 -0.003 0.000 0.206 109 D C 1.858 178.144 176.300 -0.023 0.000 0.967 109 D CA 0.622 54.616 54.000 -0.010 0.000 0.867 109 D CB 0.088 40.891 40.800 0.005 0.000 0.960 109 D HN 0.382 nan 8.370 nan 0.000 0.509 110 N N -0.796 117.877 118.700 -0.045 0.000 2.482 110 N HA -0.001 4.737 4.740 -0.003 0.000 0.179 110 N C 1.356 176.806 175.510 -0.099 0.000 1.039 110 N CA 1.505 54.523 53.050 -0.054 0.000 0.884 110 N CB 0.903 39.357 38.487 -0.055 0.000 1.113 110 N HN 0.231 nan 8.380 nan 0.000 0.440 111 G N 1.483 110.206 108.800 -0.128 0.000 2.218 111 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.216 111 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.216 111 G C -0.085 174.715 174.900 -0.166 0.000 0.994 111 G CA 0.392 45.397 45.100 -0.158 0.000 0.637 111 G HN 0.668 nan 8.290 nan 0.000 0.505 112 K N 1.042 121.335 120.400 -0.178 0.000 2.355 112 K HA 0.493 4.811 4.320 -0.003 0.000 0.270 112 K C -2.712 173.787 176.600 -0.169 0.000 1.003 112 K CA -1.350 54.822 56.287 -0.190 0.000 0.957 112 K CB 0.648 33.008 32.500 -0.234 0.000 0.939 112 K HN 0.070 nan 8.250 nan 0.000 0.482 113 P HA -0.101 nan 4.420 nan 0.000 0.265 113 P C -0.306 176.957 177.300 -0.061 0.000 1.193 113 P CA -0.080 62.969 63.100 -0.084 0.000 0.765 113 P CB 0.166 31.849 31.700 -0.030 0.000 0.823 114 Y N 4.554 124.743 120.300 -0.186 0.000 2.207 114 Y HA -0.262 4.286 4.550 -0.003 0.000 0.287 114 Y C 1.812 177.745 175.900 0.055 0.000 1.156 114 Y CA 1.749 59.798 58.100 -0.086 0.000 1.182 114 Y CB -0.880 37.568 38.460 -0.021 0.000 0.979 114 Y HN 0.069 nan 8.280 nan 0.000 0.521 115 V N 0.528 120.415 119.914 -0.045 0.000 2.324 115 V HA -0.357 3.761 4.120 -0.003 0.000 0.250 115 V C 2.364 178.429 176.094 -0.049 0.000 1.060 115 V CA 1.937 64.189 62.300 -0.080 0.000 1.042 115 V CB -0.681 31.166 31.823 0.040 0.000 0.650 115 V HN 0.456 nan 8.190 nan 0.000 0.450 116 I N -0.176 120.389 120.570 -0.009 0.000 2.286 116 I HA -0.134 4.034 4.170 -0.003 0.000 0.245 116 I C 2.602 178.734 176.117 0.024 0.000 1.104 116 I CA 1.431 62.763 61.300 0.054 0.000 1.397 116 I CB -1.486 36.547 38.000 0.055 0.000 1.072 116 I HN 0.273 nan 8.210 nan 0.000 0.417 117 S N 0.260 115.929 115.700 -0.051 0.000 2.374 117 S HA -0.258 4.210 4.470 -0.003 0.000 0.227 117 S C 2.051 176.603 174.600 -0.079 0.000 1.037 117 S CA 1.598 59.764 58.200 -0.056 0.000 1.024 117 S CB -0.575 62.587 63.200 -0.064 0.000 0.861 117 S HN 0.467 nan 8.310 nan 0.000 0.456 118 Y N 1.387 121.509 120.300 -0.297 0.000 2.153 118 Y HA 0.037 4.585 4.550 -0.003 0.000 0.289 118 Y C 1.942 177.776 175.900 -0.109 0.000 1.127 118 Y CA 1.360 59.300 58.100 -0.267 0.000 1.131 118 Y CB -0.125 38.031 38.460 -0.507 0.000 0.995 118 Y HN 0.122 nan 8.280 nan 0.000 0.505 119 L N -1.499 119.802 121.223 0.130 0.000 2.249 119 L HA -0.061 4.277 4.340 -0.003 0.000 0.207 119 L C 1.723 178.632 176.870 0.064 0.000 1.090 119 L CA 0.328 55.245 54.840 0.129 0.000 0.802 119 L CB -0.170 41.978 42.059 0.149 0.000 0.947 119 L HN 0.136 nan 8.230 nan 0.000 0.453 120 V N -0.762 119.200 119.914 0.079 0.000 2.543 120 V HA -0.069 4.049 4.120 -0.003 0.000 0.232 120 V C 1.697 177.830 176.094 0.066 0.000 1.087 120 V CA 1.082 63.448 62.300 0.110 0.000 1.113 120 V CB -0.448 31.521 31.823 0.243 0.000 0.779 120 V HN 0.191 nan 8.190 nan 0.000 0.495 121 D N 0.761 121.208 120.400 0.079 0.000 2.103 121 D HA -0.202 4.436 4.640 -0.003 0.000 0.190 121 D C 1.963 178.257 176.300 -0.009 0.000 0.997 121 D CA 1.578 55.607 54.000 0.049 0.000 0.833 121 D CB -0.330 40.513 40.800 0.071 0.000 0.961 121 D HN 0.202 nan 8.370 nan 0.000 0.447 122 L N 0.153 121.339 121.223 -0.062 0.000 2.201 122 L HA -0.109 4.229 4.340 -0.003 0.000 0.212 122 L C 1.780 178.600 176.870 -0.083 0.000 1.105 122 L CA 1.121 55.904 54.840 -0.094 0.000 0.775 122 L CB -0.206 41.743 42.059 -0.184 0.000 0.913 122 L HN -0.011 nan 8.230 nan 0.000 0.440 123 D N -0.496 119.854 120.400 -0.084 0.000 2.097 123 D HA -0.222 4.416 4.640 -0.003 0.000 0.195 123 D C 2.261 178.570 176.300 0.016 0.000 0.989 123 D CA 1.500 55.478 54.000 -0.037 0.000 0.827 123 D CB 0.057 40.848 40.800 -0.015 0.000 0.966 123 D HN 0.197 nan 8.370 nan 0.000 0.456 124 M N -0.656 118.961 119.600 0.028 0.000 2.229 124 M HA -0.101 4.377 4.480 -0.003 0.000 0.264 124 M C 2.141 178.501 176.300 0.100 0.000 1.063 124 M CA 0.531 55.871 55.300 0.066 0.000 1.114 124 M CB 0.115 32.743 32.600 0.046 0.000 1.387 124 M HN -0.021 nan 8.290 nan 0.000 0.420 125 V N 0.864 120.817 119.914 0.066 0.000 2.295 125 V HA -0.259 3.859 4.120 -0.003 0.000 0.246 125 V C 2.258 178.417 176.094 0.108 0.000 1.049 125 V CA 1.645 63.998 62.300 0.088 0.000 1.024 125 V CB -0.588 31.265 31.823 0.049 0.000 0.648 125 V HN 0.457 nan 8.190 nan 0.000 0.447 126 L N -0.563 120.705 121.223 0.074 0.000 2.017 126 L HA -0.202 4.136 4.340 -0.003 0.000 0.208 126 L C 2.588 179.520 176.870 0.104 0.000 1.073 126 L CA 1.771 56.659 54.840 0.080 0.000 0.745 126 L CB -0.677 41.409 42.059 0.046 0.000 0.894 126 L HN 0.277 nan 8.230 nan 0.000 0.432 127 K N -0.759 119.700 120.400 0.098 0.000 2.057 127 K HA -0.200 4.118 4.320 -0.003 0.000 0.207 127 K C 2.306 178.999 176.600 0.155 0.000 1.049 127 K CA 1.568 57.919 56.287 0.107 0.000 0.931 127 K CB -0.499 32.048 32.500 0.079 0.000 0.714 127 K HN 0.376 nan 8.250 nan 0.000 0.440 128 C N 1.365 120.780 119.300 0.191 0.000 2.436 128 C HA -0.086 4.372 4.460 -0.003 0.000 0.277 128 C C 2.461 177.664 174.990 0.354 0.000 1.241 128 C CA 0.720 59.907 59.018 0.281 0.000 1.721 128 C CB -0.941 27.022 27.740 0.372 0.000 2.043 128 C HN 0.397 nan 8.230 nan 0.000 0.472 129 L N 0.170 121.559 121.223 0.277 0.000 2.083 129 L HA -0.112 4.226 4.340 -0.003 0.000 0.209 129 L C 2.972 179.980 176.870 0.230 0.000 1.083 129 L CA 1.673 56.670 54.840 0.261 0.000 0.752 129 L CB -0.698 41.475 42.059 0.190 0.000 0.899 129 L HN 0.359 nan 8.230 nan 0.000 0.433 130 R N -1.451 119.156 120.500 0.178 0.000 2.148 130 R HA -0.162 4.176 4.340 -0.003 0.000 0.223 130 R C 2.214 178.575 176.300 0.102 0.000 1.088 130 R CA 1.046 57.219 56.100 0.123 0.000 0.985 130 R CB -0.309 30.047 30.300 0.093 0.000 0.880 130 R HN 0.266 nan 8.270 nan 0.000 0.451 131 Y N 0.142 120.443 120.300 0.002 0.000 2.133 131 Y HA -0.256 4.293 4.550 -0.003 0.000 0.287 131 Y C 1.613 177.447 175.900 -0.110 0.000 1.134 131 Y CA 1.492 59.522 58.100 -0.116 0.000 1.133 131 Y CB -0.387 37.948 38.460 -0.210 0.000 0.987 131 Y HN -0.020 nan 8.280 nan 0.000 0.502 132 Y N -0.354 120.050 120.300 0.174 0.000 2.352 132 Y HA -0.116 4.432 4.550 -0.004 0.000 0.292 132 Y C 2.609 178.556 175.900 0.077 0.000 1.136 132 Y CA 0.759 58.943 58.100 0.140 0.000 1.227 132 Y CB -0.578 38.001 38.460 0.199 0.000 0.991 132 Y HN 0.265 nan 8.280 nan 0.000 0.545 133 A N 0.260 123.191 122.820 0.186 0.000 1.948 133 A HA -0.218 4.100 4.320 -0.003 0.000 0.220 133 A C 2.509 180.108 177.584 0.024 0.000 1.177 133 A CA 1.950 54.056 52.037 0.115 0.000 0.636 133 A CB -1.477 17.576 19.000 0.088 0.000 0.815 133 A HN 0.486 nan 8.150 nan 0.000 0.449 134 G N -2.447 106.294 108.800 -0.099 0.000 2.443 134 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.219 134 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.219 134 G C 1.341 176.096 174.900 -0.242 0.000 1.131 134 G CA 0.699 45.664 45.100 -0.224 0.000 0.775 134 G HN 0.688 nan 8.290 nan 0.000 0.547 135 W N 0.754 121.945 121.300 -0.181 0.000 2.678 135 W HA 0.263 4.921 4.660 -0.004 0.000 0.256 135 W C 2.763 179.264 176.519 -0.031 0.000 1.280 135 W CA 0.215 57.488 57.345 -0.121 0.000 1.345 135 W CB 0.296 29.698 29.460 -0.096 0.000 1.118 135 W HN 0.257 nan 8.180 nan 0.000 0.629 136 A N 1.082 124.030 122.820 0.213 0.000 1.958 136 A HA -0.280 4.038 4.320 -0.003 0.000 0.221 136 A C 1.322 178.979 177.584 0.121 0.000 1.178 136 A CA 2.358 54.488 52.037 0.156 0.000 0.642 136 A CB -0.779 18.284 19.000 0.104 0.000 0.816 136 A HN 0.365 nan 8.150 nan 0.000 0.453 137 D N -2.369 118.084 120.400 0.089 0.000 2.593 137 D HA 0.221 4.859 4.640 -0.003 0.000 0.241 137 D C 0.447 176.759 176.300 0.020 0.000 1.257 137 D CA -0.055 53.978 54.000 0.054 0.000 0.828 137 D CB 0.021 40.841 40.800 0.034 0.000 1.049 137 D HN 0.461 nan 8.370 nan 0.000 0.490 138 K N -0.635 119.798 120.400 0.056 0.000 2.517 138 K HA 0.061 4.379 4.320 -0.003 0.000 0.210 138 K C -0.477 176.049 176.600 -0.124 0.000 1.166 138 K CA -0.479 55.741 56.287 -0.113 0.000 1.030 138 K CB 0.783 33.267 32.500 -0.027 0.000 0.974 138 K HN -0.034 nan 8.250 nan 0.000 0.585 139 Y N 2.937 123.195 120.300 -0.069 0.000 2.736 139 Y HA 0.154 4.702 4.550 -0.003 0.000 0.339 139 Y C -0.477 175.350 175.900 -0.123 0.000 1.301 139 Y CA -1.247 56.817 58.100 -0.060 0.000 1.676 139 Y CB -0.988 37.463 38.460 -0.015 0.000 1.725 139 Y HN 0.081 nan 8.280 nan 0.000 0.466 140 H N 0.640 119.635 119.070 -0.124 0.000 2.871 140 H HA 0.313 4.867 4.556 -0.003 0.000 0.355 140 H C 1.031 175.885 175.328 -0.790 0.000 1.092 140 H CA 0.533 56.407 56.048 -0.290 0.000 1.420 140 H CB 0.732 30.403 29.762 -0.153 0.000 1.400 140 H HN 0.701 nan 8.280 nan 0.000 0.604 141 G N 1.135 109.535 108.800 -0.666 0.000 2.508 141 G HA2 0.360 4.318 3.960 -0.003 0.000 0.278 141 G HA3 0.360 4.318 3.960 -0.003 0.000 0.278 141 G C -0.643 174.103 174.900 -0.257 0.000 1.389 141 G CA -0.831 43.813 45.100 -0.760 0.000 1.050 141 G HN 0.558 nan 8.290 nan 0.000 0.522 142 K N -0.739 119.604 120.400 -0.095 0.000 2.328 142 K HA 0.537 4.855 4.320 -0.003 0.000 0.246 142 K C -0.726 175.902 176.600 0.047 0.000 0.955 142 K CA -0.670 55.604 56.287 -0.021 0.000 0.817 142 K CB 2.055 34.554 32.500 -0.001 0.000 1.208 142 K HN 0.599 nan 8.250 nan 0.000 0.432 143 T N -0.920 113.672 114.554 0.065 0.000 2.794 143 T HA 0.618 4.966 4.350 -0.003 0.000 0.280 143 T C -0.054 174.709 174.700 0.106 0.000 0.987 143 T CA -0.743 61.441 62.100 0.139 0.000 0.993 143 T CB 0.183 69.185 68.868 0.224 0.000 0.939 143 T HN 0.404 nan 8.240 nan 0.000 0.449 144 I N 4.506 125.135 120.570 0.099 0.000 2.436 144 I HA 0.348 4.516 4.170 -0.003 0.000 0.289 144 I C -2.224 173.944 176.117 0.084 0.000 1.010 144 I CA -2.834 58.502 61.300 0.061 0.000 1.098 144 I CB 2.700 40.709 38.000 0.014 0.000 1.266 144 I HN 0.469 nan 8.210 nan 0.000 0.434 145 P HA 0.235 nan 4.420 nan 0.000 0.218 145 P C 0.120 177.464 177.300 0.074 0.000 1.793 145 P CA -0.073 63.077 63.100 0.084 0.000 0.941 145 P CB -0.145 31.592 31.700 0.062 0.000 1.919 146 I N 0.608 121.226 120.570 0.080 0.000 2.892 146 I HA -0.010 4.158 4.170 -0.003 0.000 0.287 146 I C 0.324 176.509 176.117 0.113 0.000 1.205 146 I CA 0.027 61.369 61.300 0.069 0.000 1.409 146 I CB 0.624 38.647 38.000 0.038 0.000 1.367 146 I HN 0.030 nan 8.210 nan 0.000 0.597 147 D N 4.569 125.028 120.400 0.098 0.000 2.400 147 D HA 0.414 5.052 4.640 -0.003 0.000 0.238 147 D C 0.352 176.799 176.300 0.245 0.000 1.157 147 D CA 1.263 55.337 54.000 0.124 0.000 0.889 147 D CB 0.756 41.609 40.800 0.089 0.000 1.199 147 D HN 0.943 nan 8.370 nan 0.000 0.436 148 G N 1.402 110.319 108.800 0.195 0.000 2.757 148 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.638 148 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.638 148 G C -0.820 174.084 174.900 0.006 0.000 1.344 148 G CA -0.740 44.473 45.100 0.188 0.000 0.855 148 G HN 0.482 nan 8.290 nan 0.000 0.537 149 D N 0.975 121.144 120.400 -0.385 0.000 2.688 149 D HA 0.484 5.122 4.640 -0.003 0.000 0.228 149 D C -0.081 175.762 176.300 -0.762 0.000 1.116 149 D CA 0.885 54.615 54.000 -0.450 0.000 1.023 149 D CB -0.532 40.039 40.800 -0.382 0.000 1.100 149 D HN 0.291 nan 8.370 nan 0.000 0.487 150 F N 0.366 120.357 119.950 0.067 0.000 2.599 150 F HA 0.396 4.921 4.527 -0.003 0.000 0.311 150 F C -0.328 175.576 175.800 0.175 0.000 1.076 150 F CA -1.512 56.541 58.000 0.090 0.000 0.937 150 F CB 1.650 40.673 39.000 0.039 0.000 1.282 150 F HN -0.143 nan 8.300 nan 0.000 0.460 151 F N 2.215 122.296 119.950 0.219 0.000 2.402 151 F HA 0.658 5.184 4.527 -0.002 0.000 0.355 151 F C -0.517 175.380 175.800 0.162 0.000 1.123 151 F CA -0.943 57.159 58.000 0.171 0.000 1.021 151 F CB 1.114 40.210 39.000 0.159 0.000 1.160 151 F HN 0.281 nan 8.300 nan 0.000 0.451 152 S N 6.755 122.355 115.700 -0.167 0.000 2.502 152 S HA 0.785 5.253 4.470 -0.003 0.000 0.304 152 S C -1.349 173.033 174.600 -0.363 0.000 1.097 152 S CA -0.292 57.700 58.200 -0.346 0.000 1.045 152 S CB 0.587 63.693 63.200 -0.156 0.000 1.019 152 S HN 0.692 nan 8.310 nan 0.000 0.481 153 Y N 0.178 120.206 120.300 -0.453 0.000 2.655 153 Y HA 0.807 5.356 4.550 -0.003 0.000 0.336 153 Y C -0.452 175.346 175.900 -0.169 0.000 1.154 153 Y CA -1.079 56.843 58.100 -0.296 0.000 1.055 153 Y CB 0.797 39.048 38.460 -0.349 0.000 1.295 153 Y HN 0.540 nan 8.280 nan 0.000 0.465 154 T N -0.582 114.049 114.554 0.129 0.000 2.885 154 T HA 0.693 5.041 4.350 -0.003 0.000 0.285 154 T C -0.858 173.970 174.700 0.213 0.000 1.019 154 T CA -1.080 61.080 62.100 0.100 0.000 1.010 154 T CB 1.811 70.738 68.868 0.099 0.000 1.022 154 T HN 0.792 nan 8.240 nan 0.000 0.466 155 R N 1.081 121.701 120.500 0.200 0.000 2.393 155 R HA 0.329 4.667 4.340 -0.003 0.000 0.310 155 R C -0.354 176.110 176.300 0.274 0.000 0.968 155 R CA -0.703 55.518 56.100 0.202 0.000 0.867 155 R CB 1.004 31.410 30.300 0.177 0.000 1.124 155 R HN 0.728 nan 8.270 nan 0.000 0.450 156 H N 2.511 121.616 119.070 0.057 0.000 2.741 156 H HA 0.132 4.686 4.556 -0.003 0.000 0.282 156 H C -0.294 175.096 175.328 0.103 0.000 1.122 156 H CA -0.301 55.787 56.048 0.066 0.000 1.293 156 H CB 0.950 30.733 29.762 0.035 0.000 1.415 156 H HN 0.401 nan 8.280 nan 0.000 0.472 157 E N 4.066 124.380 120.200 0.191 0.000 2.232 157 E HA 0.257 4.605 4.350 -0.003 0.000 0.265 157 E C -2.472 174.245 176.600 0.195 0.000 1.001 157 E CA -2.306 54.198 56.400 0.173 0.000 0.870 157 E CB 1.166 30.955 29.700 0.148 0.000 1.175 157 E HN 0.381 nan 8.360 nan 0.000 0.407 158 P HA -0.053 nan 4.420 nan 0.000 0.275 158 P C 0.608 178.048 177.300 0.234 0.000 1.228 158 P CA -0.019 63.255 63.100 0.291 0.000 0.786 158 P CB 0.752 32.745 31.700 0.489 0.000 0.927 159 V N 2.100 122.091 119.914 0.129 0.000 2.490 159 V HA 0.014 4.132 4.120 -0.003 0.000 0.250 159 V C 1.101 177.147 176.094 -0.079 0.000 1.061 159 V CA 2.828 65.150 62.300 0.038 0.000 1.064 159 V CB -1.112 30.710 31.823 -0.000 0.000 0.670 159 V HN 0.976 nan 8.190 nan 0.000 0.461 160 G N -1.196 107.425 108.800 -0.298 0.000 2.253 160 G HA2 -0.115 3.843 3.960 -0.003 0.000 0.190 160 G HA3 -0.115 3.843 3.960 -0.003 0.000 0.190 160 G C -0.526 173.960 174.900 -0.690 0.000 1.274 160 G CA -0.212 44.317 45.100 -0.951 0.000 1.275 160 G HN 0.521 nan 8.290 nan 0.000 0.518 161 V N 1.173 120.812 119.914 -0.458 0.000 2.427 161 V HA 0.402 4.520 4.120 -0.003 0.000 0.268 161 V C 0.408 176.427 176.094 -0.125 0.000 1.046 161 V CA -0.158 61.996 62.300 -0.242 0.000 0.970 161 V CB 0.306 32.025 31.823 -0.174 0.000 1.001 161 V HN 0.802 nan 8.190 nan 0.000 0.476 162 C N 4.934 124.199 119.300 -0.059 0.000 2.281 162 C HA 0.673 5.131 4.460 -0.003 0.000 0.325 162 C C 1.057 176.060 174.990 0.022 0.000 1.282 162 C CA -0.937 58.096 59.018 0.027 0.000 1.640 162 C CB 0.266 28.108 27.740 0.169 0.000 2.288 162 C HN 1.001 nan 8.230 nan 0.000 0.507 163 G N 3.132 111.947 108.800 0.024 0.000 2.339 163 G HA2 0.509 4.467 3.960 -0.003 0.000 0.287 163 G HA3 0.509 4.467 3.960 -0.003 0.000 0.287 163 G C -0.758 174.186 174.900 0.074 0.000 1.163 163 G CA -0.118 45.001 45.100 0.032 0.000 0.872 163 G HN 0.808 nan 8.290 nan 0.000 0.464 164 Q N 1.776 121.620 119.800 0.074 0.000 2.309 164 Q HA 0.406 4.744 4.340 -0.003 0.000 0.270 164 Q C -0.832 175.221 176.000 0.088 0.000 1.023 164 Q CA -0.426 55.433 55.803 0.093 0.000 0.758 164 Q CB 2.685 31.470 28.738 0.079 0.000 1.247 164 Q HN 0.517 nan 8.270 nan 0.000 0.455 165 I N 4.880 125.516 120.570 0.112 0.000 2.355 165 I HA 0.455 4.623 4.170 -0.003 0.000 0.288 165 I C -0.187 175.920 176.117 -0.016 0.000 0.999 165 I CA -0.769 60.595 61.300 0.107 0.000 1.163 165 I CB 1.009 39.178 38.000 0.283 0.000 1.316 165 I HN 0.530 nan 8.210 nan 0.000 0.454 166 I N 5.225 125.784 120.570 -0.018 0.000 2.740 166 I HA 0.783 4.951 4.170 -0.003 0.000 0.303 166 I C -2.761 173.310 176.117 -0.077 0.000 1.044 166 I CA -2.287 58.970 61.300 -0.072 0.000 1.064 166 I CB 1.997 39.980 38.000 -0.028 0.000 1.249 166 I HN 0.190 nan 8.210 nan 0.000 0.433 167 P HA 0.230 nan 4.420 nan 0.000 0.284 167 P C -0.151 177.094 177.300 -0.090 0.000 1.292 167 P CA -0.408 62.570 63.100 -0.203 0.000 0.800 167 P CB 0.390 31.871 31.700 -0.365 0.000 1.188 168 W N 0.362 121.661 121.300 -0.003 0.000 3.114 168 W HA 0.059 4.717 4.660 -0.003 0.000 0.279 168 W C 0.771 177.247 176.519 -0.071 0.000 1.277 168 W CA 0.282 57.618 57.345 -0.016 0.000 1.630 168 W CB -1.405 28.055 29.460 0.000 0.000 1.087 168 W HN 0.247 nan 8.180 nan 0.000 0.637 169 N N 1.917 120.407 118.700 -0.351 0.000 2.270 169 N HA -0.159 4.579 4.740 -0.003 0.000 0.181 169 N C -0.136 174.990 175.510 -0.639 0.000 1.016 169 N CA 0.765 53.551 53.050 -0.439 0.000 0.870 169 N CB -1.087 37.035 38.487 -0.608 0.000 0.979 169 N HN 0.100 nan 8.380 nan 0.000 0.431 170 F N -0.134 119.696 119.950 -0.201 0.000 2.710 170 F HA 0.440 4.965 4.527 -0.003 0.000 0.345 170 F C -1.820 173.863 175.800 -0.194 0.000 1.362 170 F CA -1.985 55.882 58.000 -0.223 0.000 1.175 170 F CB 2.170 40.949 39.000 -0.367 0.000 1.561 170 F HN -0.146 nan 8.300 nan 0.000 0.593 171 P HA -0.166 nan 4.420 nan 0.000 0.214 171 P C 1.827 179.127 177.300 -0.000 0.000 1.163 171 P CA 1.567 64.676 63.100 0.015 0.000 0.883 171 P CB 0.438 32.163 31.700 0.041 0.000 0.788 172 L N -1.905 119.319 121.223 0.003 0.000 2.095 172 L HA -0.102 4.236 4.340 -0.003 0.000 0.204 172 L C 2.383 179.229 176.870 -0.040 0.000 1.080 172 L CA 0.713 55.553 54.840 0.001 0.000 0.759 172 L CB -0.921 41.148 42.059 0.016 0.000 0.914 172 L HN -0.037 nan 8.230 nan 0.000 0.439 173 L N -0.559 120.606 121.223 -0.097 0.000 2.046 173 L HA -0.209 4.129 4.340 -0.003 0.000 0.208 173 L C 2.468 179.076 176.870 -0.437 0.000 1.077 173 L CA 1.876 56.557 54.840 -0.265 0.000 0.747 173 L CB -0.426 41.378 42.059 -0.426 0.000 0.896 173 L HN 0.172 nan 8.230 nan 0.000 0.432 174 M N -1.050 118.323 119.600 -0.377 0.000 2.175 174 M HA -0.216 4.262 4.480 -0.003 0.000 0.264 174 M C 2.262 178.526 176.300 -0.060 0.000 1.063 174 M CA 1.561 56.687 55.300 -0.291 0.000 1.119 174 M CB -1.315 31.162 32.600 -0.204 0.000 1.377 174 M HN 0.488 nan 8.290 nan 0.000 0.415 175 Q N 0.020 119.797 119.800 -0.039 0.000 2.096 175 Q HA -0.166 4.172 4.340 -0.003 0.000 0.204 175 Q C 1.967 177.988 176.000 0.035 0.000 0.982 175 Q CA 2.179 57.983 55.803 0.003 0.000 0.850 175 Q CB -0.006 28.733 28.738 0.002 0.000 0.901 175 Q HN 0.499 nan 8.270 nan 0.000 0.422 176 A N -0.299 122.559 122.820 0.063 0.000 1.897 176 A HA -0.154 4.164 4.320 -0.003 0.000 0.215 176 A C 1.505 179.254 177.584 0.275 0.000 1.181 176 A CA 1.014 53.140 52.037 0.148 0.000 0.620 176 A CB -1.017 18.087 19.000 0.173 0.000 0.821 176 A HN 0.611 nan 8.150 nan 0.000 0.443 177 W N 0.742 122.051 121.300 0.016 0.000 2.350 177 W HA -0.086 4.572 4.660 -0.003 0.000 0.289 177 W C 2.090 178.587 176.519 -0.036 0.000 1.215 177 W CA 1.422 58.784 57.345 0.029 0.000 1.236 177 W CB -0.201 29.272 29.460 0.023 0.000 1.130 177 W HN 0.253 nan 8.180 nan 0.000 0.541 178 K N -0.422 120.084 120.400 0.177 0.000 2.099 178 K HA 0.072 4.390 4.320 -0.003 0.000 0.203 178 K C 2.066 178.584 176.600 -0.135 0.000 1.047 178 K CA 0.742 57.054 56.287 0.042 0.000 0.963 178 K CB -0.991 31.553 32.500 0.073 0.000 0.759 178 K HN 0.209 nan 8.250 nan 0.000 0.451 179 L N 0.514 121.683 121.223 -0.090 0.000 2.056 179 L HA -0.083 4.255 4.340 -0.003 0.000 0.207 179 L C 2.519 179.289 176.870 -0.166 0.000 1.078 179 L CA 1.371 56.124 54.840 -0.144 0.000 0.749 179 L CB -1.127 40.864 42.059 -0.113 0.000 0.901 179 L HN 0.273 nan 8.230 nan 0.000 0.433 180 G N 1.316 110.047 108.800 -0.114 0.000 2.545 180 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.217 180 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.217 180 G C -0.509 174.152 174.900 -0.398 0.000 1.218 180 G CA 1.085 46.131 45.100 -0.089 0.000 0.787 180 G HN 0.322 nan 8.290 nan 0.000 0.571 181 P HA 0.027 nan 4.420 nan 0.000 0.218 181 P C 2.085 178.988 177.300 -0.662 0.000 1.152 181 P CA 1.891 64.428 63.100 -0.937 0.000 0.826 181 P CB -0.130 31.008 31.700 -0.936 0.000 0.790 182 A N 0.871 123.175 122.820 -0.861 0.000 1.851 182 A HA -0.155 4.163 4.320 -0.003 0.000 0.216 182 A C 2.440 179.928 177.584 -0.161 0.000 1.195 182 A CA 1.771 53.373 52.037 -0.725 0.000 0.622 182 A CB -1.684 16.949 19.000 -0.613 0.000 0.831 182 A HN 0.129 nan 8.150 nan 0.000 0.444 183 L N -0.913 120.288 121.223 -0.037 0.000 2.217 183 L HA -0.088 4.250 4.340 -0.003 0.000 0.211 183 L C 2.984 180.051 176.870 0.328 0.000 1.107 183 L CA 0.725 55.739 54.840 0.290 0.000 0.783 183 L CB -0.553 41.655 42.059 0.248 0.000 0.919 183 L HN 0.440 nan 8.230 nan 0.000 0.442 184 A N 0.338 123.248 122.820 0.149 0.000 1.972 184 A HA -0.180 4.138 4.320 -0.003 0.000 0.219 184 A C 2.224 179.878 177.584 0.117 0.000 1.169 184 A CA 2.141 54.272 52.037 0.157 0.000 0.635 184 A CB -0.762 18.345 19.000 0.177 0.000 0.810 184 A HN 0.496 nan 8.150 nan 0.000 0.446 185 T N -4.637 109.967 114.554 0.084 0.000 3.122 185 T HA 0.436 4.784 4.350 -0.003 0.000 0.250 185 T C 1.196 175.979 174.700 0.139 0.000 1.067 185 T CA 0.922 63.084 62.100 0.103 0.000 0.966 185 T CB 0.142 69.064 68.868 0.090 0.000 1.002 185 T HN 1.661 nan 8.240 nan 0.000 0.542 186 G N 1.706 110.606 108.800 0.167 0.000 2.136 186 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.242 186 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.242 186 G C 0.043 175.281 174.900 0.563 0.000 0.989 186 G CA -0.219 44.959 45.100 0.130 0.000 0.682 186 G HN 0.582 nan 8.290 nan 0.000 0.522 187 N N -0.578 118.423 118.700 0.501 0.000 2.327 187 N HA 0.537 5.275 4.740 -0.003 0.000 0.257 187 N C 0.515 176.284 175.510 0.433 0.000 1.281 187 N CA 0.728 54.015 53.050 0.395 0.000 0.942 187 N CB 1.533 40.130 38.487 0.182 0.000 1.199 187 N HN 0.826 nan 8.380 nan 0.000 0.532 188 V N -2.223 117.774 119.914 0.138 0.000 2.823 188 V HA 0.754 4.872 4.120 -0.003 0.000 0.312 188 V C -0.136 175.924 176.094 -0.057 0.000 1.072 188 V CA -0.949 61.352 62.300 0.002 0.000 0.937 188 V CB 1.457 33.297 31.823 0.029 0.000 1.013 188 V HN 0.419 nan 8.190 nan 0.000 0.430 189 V N 2.454 122.313 119.914 -0.090 0.000 2.823 189 V HA 0.889 5.007 4.120 -0.003 0.000 0.312 189 V C -0.920 175.137 176.094 -0.061 0.000 1.072 189 V CA -0.546 61.715 62.300 -0.065 0.000 0.937 189 V CB 2.120 33.903 31.823 -0.066 0.000 1.013 189 V HN 0.947 nan 8.190 nan 0.000 0.430 190 V N 6.948 126.837 119.914 -0.043 0.000 2.326 190 V HA 0.499 4.617 4.120 -0.003 0.000 0.281 190 V C -0.046 176.046 176.094 -0.004 0.000 1.015 190 V CA -0.237 62.042 62.300 -0.035 0.000 0.823 190 V CB 1.273 33.060 31.823 -0.061 0.000 1.009 190 V HN 1.022 nan 8.190 nan 0.000 0.436 191 M N 5.355 124.959 119.600 0.008 0.000 2.294 191 M HA 0.581 5.059 4.480 -0.003 0.000 0.335 191 M C -0.739 175.589 176.300 0.047 0.000 1.079 191 M CA -0.522 54.793 55.300 0.026 0.000 0.982 191 M CB 1.392 33.997 32.600 0.009 0.000 1.651 191 M HN 0.369 nan 8.290 nan 0.000 0.437 192 K N 4.952 125.389 120.400 0.062 0.000 2.265 192 K HA 0.475 4.793 4.320 -0.003 0.000 0.267 192 K C -1.327 175.322 176.600 0.082 0.000 0.994 192 K CA -0.368 55.965 56.287 0.077 0.000 0.860 192 K CB 1.179 33.731 32.500 0.087 0.000 1.099 192 K HN 0.680 nan 8.250 nan 0.000 0.448 193 V N 0.660 120.631 119.914 0.095 0.000 2.834 193 V HA 0.741 4.859 4.120 -0.003 0.000 0.313 193 V C 0.282 176.451 176.094 0.126 0.000 1.060 193 V CA -1.174 61.188 62.300 0.104 0.000 0.989 193 V CB 1.327 33.220 31.823 0.116 0.000 1.041 193 V HN 0.741 nan 8.190 nan 0.000 0.459 194 A N 2.456 125.363 122.820 0.145 0.000 2.462 194 A HA 0.288 4.606 4.320 -0.003 0.000 0.243 194 A C 1.227 178.917 177.584 0.177 0.000 1.076 194 A CA 0.384 52.533 52.037 0.187 0.000 0.773 194 A CB -0.075 19.100 19.000 0.292 0.000 1.010 194 A HN 1.205 nan 8.150 nan 0.000 0.493 195 E N 1.322 121.594 120.200 0.120 0.000 2.265 195 E HA -0.270 4.078 4.350 -0.003 0.000 0.196 195 E C 1.055 177.775 176.600 0.201 0.000 0.996 195 E CA 1.617 58.060 56.400 0.071 0.000 0.832 195 E CB -0.185 29.463 29.700 -0.086 0.000 0.756 195 E HN 0.797 nan 8.360 nan 0.000 0.491 196 Q N 0.560 120.430 119.800 0.117 0.000 2.311 196 Q HA 0.007 4.345 4.340 -0.003 0.000 0.203 196 Q C 0.545 176.601 176.000 0.094 0.000 0.954 196 Q CA 1.606 57.430 55.803 0.035 0.000 0.885 196 Q CB 0.761 29.381 28.738 -0.198 0.000 0.963 196 Q HN 0.469 nan 8.270 nan 0.000 0.471 197 T N -4.407 110.242 114.554 0.159 0.000 4.076 197 T HA 0.239 4.587 4.350 -0.003 0.000 0.222 197 T C -2.483 172.306 174.700 0.148 0.000 1.008 197 T CA -1.050 61.133 62.100 0.138 0.000 1.486 197 T CB 0.790 69.745 68.868 0.146 0.000 0.828 197 T HN -0.069 nan 8.240 nan 0.000 0.625 198 P HA 0.166 nan 4.420 nan 0.000 0.227 198 P C 1.586 178.972 177.300 0.142 0.000 1.161 198 P CA 0.042 63.253 63.100 0.185 0.000 0.788 198 P CB 0.304 32.166 31.700 0.270 0.000 0.822 199 L N 0.418 121.704 121.223 0.106 0.000 2.017 199 L HA -0.130 4.208 4.340 -0.003 0.000 0.208 199 L C 2.815 179.759 176.870 0.122 0.000 1.073 199 L CA 2.500 57.393 54.840 0.088 0.000 0.745 199 L CB -1.964 40.117 42.059 0.038 0.000 0.894 199 L HN 0.093 nan 8.230 nan 0.000 0.432 200 T N -2.425 112.184 114.554 0.093 0.000 2.867 200 T HA -0.090 4.258 4.350 -0.003 0.000 0.268 200 T C 1.918 176.711 174.700 0.154 0.000 1.057 200 T CA 0.911 63.075 62.100 0.106 0.000 1.136 200 T CB -0.355 68.538 68.868 0.042 0.000 0.874 200 T HN 0.311 nan 8.240 nan 0.000 0.466 201 A N 1.249 124.142 122.820 0.122 0.000 1.968 201 A HA 0.212 4.530 4.320 -0.003 0.000 0.217 201 A C 2.275 179.928 177.584 0.115 0.000 1.169 201 A CA 0.835 52.930 52.037 0.097 0.000 0.638 201 A CB -0.751 18.293 19.000 0.074 0.000 0.812 201 A HN 0.398 nan 8.150 nan 0.000 0.446 202 L N -1.707 119.627 121.223 0.185 0.000 2.046 202 L HA -0.140 4.198 4.340 -0.003 0.000 0.208 202 L C 2.319 179.383 176.870 0.324 0.000 1.077 202 L CA 1.920 56.936 54.840 0.294 0.000 0.747 202 L CB -1.374 40.845 42.059 0.266 0.000 0.896 202 L HN 0.614 nan 8.230 nan 0.000 0.432 203 Y N -0.762 119.638 120.300 0.167 0.000 2.200 203 Y HA -0.213 4.335 4.550 -0.003 0.000 0.290 203 Y C 2.445 178.431 175.900 0.143 0.000 1.137 203 Y CA 1.560 59.775 58.100 0.193 0.000 1.163 203 Y CB -0.152 38.460 38.460 0.254 0.000 0.988 203 Y HN -0.070 nan 8.280 nan 0.000 0.518 204 V N 0.517 120.558 119.914 0.213 0.000 2.469 204 V HA -0.359 3.759 4.120 -0.003 0.000 0.251 204 V C 2.602 178.617 176.094 -0.132 0.000 1.064 204 V CA 1.595 63.934 62.300 0.065 0.000 1.066 204 V CB -1.485 30.379 31.823 0.068 0.000 0.667 204 V HN 0.601 nan 8.190 nan 0.000 0.461 205 A N 0.277 122.958 122.820 -0.231 0.000 1.883 205 A HA -0.297 4.021 4.320 -0.003 0.000 0.217 205 A C 2.072 179.289 177.584 -0.611 0.000 1.186 205 A CA 2.347 53.949 52.037 -0.726 0.000 0.624 205 A CB -0.805 17.494 19.000 -1.169 0.000 0.822 205 A HN 0.570 nan 8.150 nan 0.000 0.444 206 N N -0.109 118.497 118.700 -0.156 0.000 2.149 206 N HA -0.093 4.645 4.740 -0.003 0.000 0.188 206 N C 1.505 176.969 175.510 -0.077 0.000 1.019 206 N CA 1.396 54.462 53.050 0.027 0.000 0.857 206 N CB -0.365 38.099 38.487 -0.038 0.000 0.997 206 N HN 0.520 nan 8.380 nan 0.000 0.426 207 L N -0.334 120.795 121.223 -0.156 0.000 2.217 207 L HA -0.016 4.322 4.340 -0.003 0.000 0.211 207 L C 1.871 178.762 176.870 0.034 0.000 1.107 207 L CA 0.503 55.313 54.840 -0.051 0.000 0.783 207 L CB -0.259 41.795 42.059 -0.007 0.000 0.919 207 L HN 0.189 nan 8.230 nan 0.000 0.442 208 I N 0.110 120.664 120.570 -0.027 0.000 2.315 208 I HA -0.299 3.869 4.170 -0.003 0.000 0.248 208 I C 2.713 178.961 176.117 0.219 0.000 1.117 208 I CA 1.270 62.602 61.300 0.053 0.000 1.404 208 I CB -0.228 37.638 38.000 -0.224 0.000 1.071 208 I HN 0.233 nan 8.210 nan 0.000 0.419 209 K N 1.154 121.652 120.400 0.164 0.000 2.002 209 K HA -0.263 4.055 4.320 -0.003 0.000 0.209 209 K C 2.124 178.813 176.600 0.148 0.000 1.048 209 K CA 1.785 58.197 56.287 0.209 0.000 0.930 209 K CB -0.137 32.510 32.500 0.244 0.000 0.714 209 K HN 0.242 nan 8.250 nan 0.000 0.438 210 E N -0.292 119.973 120.200 0.109 0.000 2.160 210 E HA -0.185 4.163 4.350 -0.003 0.000 0.195 210 E C 1.656 178.305 176.600 0.083 0.000 0.991 210 E CA 0.980 57.426 56.400 0.077 0.000 0.810 210 E CB -0.081 29.645 29.700 0.044 0.000 0.742 210 E HN 0.472 nan 8.360 nan 0.000 0.466 211 A N -0.098 122.797 122.820 0.124 0.000 2.067 211 A HA 0.063 4.381 4.320 -0.003 0.000 0.219 211 A C 1.790 179.378 177.584 0.007 0.000 1.158 211 A CA 1.356 53.451 52.037 0.096 0.000 0.661 211 A CB -0.319 18.808 19.000 0.212 0.000 0.801 211 A HN 0.476 nan 8.150 nan 0.000 0.452 212 G N -2.577 106.261 108.800 0.063 0.000 2.138 212 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.193 212 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.193 212 G C -0.067 174.831 174.900 -0.004 0.000 0.998 212 G CA -0.231 44.882 45.100 0.022 0.000 0.668 212 G HN 0.272 nan 8.290 nan 0.000 0.516 213 F N 1.481 121.458 119.950 0.045 0.000 2.538 213 F HA 0.399 4.924 4.527 -0.003 0.000 0.371 213 F C -1.063 174.725 175.800 -0.020 0.000 1.087 213 F CA -1.389 56.604 58.000 -0.011 0.000 1.250 213 F CB 0.459 39.383 39.000 -0.127 0.000 1.110 213 F HN -0.078 nan 8.300 nan 0.000 0.570 214 P HA 0.027 nan 4.420 nan 0.000 0.268 214 P C -2.455 174.861 177.300 0.027 0.000 1.208 214 P CA -0.915 62.245 63.100 0.100 0.000 0.777 214 P CB -0.163 31.632 31.700 0.158 0.000 0.875 215 P HA -0.006 nan 4.420 nan 0.000 0.268 215 P C 0.821 178.082 177.300 -0.066 0.000 1.204 215 P CA 0.916 63.984 63.100 -0.053 0.000 0.768 215 P CB 0.267 31.933 31.700 -0.057 0.000 0.842 216 G N 1.628 110.365 108.800 -0.106 0.000 2.217 216 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.246 216 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.246 216 G C 0.846 175.673 174.900 -0.121 0.000 0.990 216 G CA 0.162 45.205 45.100 -0.095 0.000 0.627 216 G HN 0.384 nan 8.290 nan 0.000 0.522 217 V N -0.056 119.736 119.914 -0.202 0.000 2.453 217 V HA 0.137 4.255 4.120 -0.003 0.000 0.247 217 V C 1.328 177.235 176.094 -0.311 0.000 1.048 217 V CA 1.918 63.978 62.300 -0.399 0.000 1.049 217 V CB 0.297 31.629 31.823 -0.819 0.000 0.672 217 V HN 0.392 nan 8.190 nan 0.000 0.457 218 V N 1.633 121.423 119.914 -0.207 0.000 2.525 218 V HA 0.470 4.588 4.120 -0.003 0.000 0.299 218 V C -0.868 175.250 176.094 0.040 0.000 1.034 218 V CA -0.792 61.425 62.300 -0.138 0.000 0.863 218 V CB 1.772 33.450 31.823 -0.241 0.000 0.999 218 V HN 0.414 nan 8.190 nan 0.000 0.423 219 N N 5.512 124.223 118.700 0.018 0.000 2.314 219 N HA 0.631 5.369 4.740 -0.003 0.000 0.294 219 N C -1.258 174.297 175.510 0.074 0.000 1.029 219 N CA -0.447 52.648 53.050 0.075 0.000 0.845 219 N CB 3.020 41.491 38.487 -0.027 0.000 1.321 219 N HN 0.487 nan 8.380 nan 0.000 0.481 220 I N 1.726 122.382 120.570 0.143 0.000 2.418 220 I HA 0.331 4.499 4.170 -0.003 0.000 0.287 220 I C -0.456 175.740 176.117 0.131 0.000 1.008 220 I CA -0.966 60.398 61.300 0.106 0.000 1.104 220 I CB 2.074 40.122 38.000 0.080 0.000 1.264 220 I HN 0.060 nan 8.210 nan 0.000 0.438 221 V N 7.858 127.832 119.914 0.101 0.000 2.305 221 V HA 0.277 4.395 4.120 -0.003 0.000 0.275 221 V C -2.062 174.100 176.094 0.114 0.000 1.020 221 V CA -1.549 60.812 62.300 0.102 0.000 0.811 221 V CB 1.200 33.057 31.823 0.057 0.000 1.031 221 V HN 0.576 nan 8.190 nan 0.000 0.439 222 P HA 0.509 nan 4.420 nan 0.000 0.272 222 P C 0.316 177.684 177.300 0.113 0.000 1.240 222 P CA 0.625 63.845 63.100 0.200 0.000 0.791 222 P CB 1.617 33.510 31.700 0.322 0.000 0.978 223 G N -0.244 108.518 108.800 -0.063 0.000 2.350 223 G HA2 0.236 4.194 3.960 -0.003 0.000 0.276 223 G HA3 0.236 4.194 3.960 -0.003 0.000 0.276 223 G C -1.471 173.142 174.900 -0.479 0.000 1.313 223 G CA -0.897 43.932 45.100 -0.452 0.000 0.903 223 G HN 0.315 nan 8.290 nan 0.000 0.490 224 F N 0.340 120.179 119.950 -0.185 0.000 2.411 224 F HA 0.558 5.083 4.527 -0.003 0.000 0.324 224 F C 1.799 177.577 175.800 -0.038 0.000 1.086 224 F CA -0.198 57.721 58.000 -0.136 0.000 1.028 224 F CB 1.537 40.462 39.000 -0.124 0.000 1.284 224 F HN 0.668 nan 8.300 nan 0.000 0.501 225 G N 0.205 109.133 108.800 0.213 0.000 2.404 225 G HA2 -0.061 3.897 3.960 -0.003 0.000 0.213 225 G HA3 -0.061 3.897 3.960 -0.003 0.000 0.213 225 G C -1.095 173.871 174.900 0.109 0.000 1.189 225 G CA 0.386 45.573 45.100 0.146 0.000 0.796 225 G HN 0.426 nan 8.290 nan 0.000 0.532 226 P HA -0.032 nan 4.420 nan 0.000 0.226 226 P C 1.655 179.000 177.300 0.076 0.000 1.146 226 P CA 2.016 65.155 63.100 0.065 0.000 0.773 226 P CB 0.066 31.794 31.700 0.047 0.000 0.772 227 T N -4.408 110.210 114.554 0.108 0.000 3.571 227 T HA 0.351 4.699 4.350 -0.003 0.000 0.217 227 T C 1.917 176.654 174.700 0.062 0.000 0.925 227 T CA 0.535 62.686 62.100 0.086 0.000 1.376 227 T CB -1.016 67.915 68.868 0.105 0.000 1.375 227 T HN -0.108 nan 8.240 nan 0.000 0.404 228 A N 1.783 124.633 122.820 0.051 0.000 1.858 228 A HA 0.236 4.554 4.320 -0.003 0.000 0.216 228 A C 2.625 180.247 177.584 0.062 0.000 1.190 228 A CA 2.139 54.201 52.037 0.042 0.000 0.617 228 A CB -1.784 17.227 19.000 0.018 0.000 0.827 228 A HN 0.727 nan 8.150 nan 0.000 0.443 229 G N -0.567 108.280 108.800 0.079 0.000 2.446 229 G HA2 -0.023 3.935 3.960 -0.003 0.000 0.217 229 G HA3 -0.023 3.935 3.960 -0.003 0.000 0.217 229 G C 1.787 176.727 174.900 0.066 0.000 1.168 229 G CA 1.660 46.816 45.100 0.095 0.000 0.771 229 G HN 0.861 nan 8.290 nan 0.000 0.551 230 A N 1.205 124.054 122.820 0.049 0.000 1.940 230 A HA 0.203 4.521 4.320 -0.003 0.000 0.219 230 A C 2.818 180.424 177.584 0.036 0.000 1.176 230 A CA 2.357 54.409 52.037 0.025 0.000 0.631 230 A CB -0.819 18.192 19.000 0.019 0.000 0.814 230 A HN 0.890 nan 8.150 nan 0.000 0.446 231 A N -0.166 122.685 122.820 0.052 0.000 1.978 231 A HA -0.094 4.224 4.320 -0.003 0.000 0.220 231 A C 2.097 179.746 177.584 0.109 0.000 1.170 231 A CA 1.575 53.656 52.037 0.073 0.000 0.636 231 A CB -0.560 18.486 19.000 0.077 0.000 0.810 231 A HN 0.543 nan 8.150 nan 0.000 0.448 232 I N -0.658 119.962 120.570 0.085 0.000 2.233 232 I HA -0.184 3.984 4.170 -0.003 0.000 0.243 232 I C 2.943 179.107 176.117 0.079 0.000 1.093 232 I CA 0.972 62.320 61.300 0.080 0.000 1.380 232 I CB -0.473 37.562 38.000 0.059 0.000 1.067 232 I HN 0.327 nan 8.210 nan 0.000 0.413 233 A N 0.042 122.893 122.820 0.052 0.000 1.972 233 A HA -0.149 4.169 4.320 -0.003 0.000 0.219 233 A C 2.323 179.923 177.584 0.027 0.000 1.169 233 A CA 2.000 54.052 52.037 0.025 0.000 0.635 233 A CB -0.451 18.540 19.000 -0.015 0.000 0.810 233 A HN 0.404 nan 8.150 nan 0.000 0.446 234 S N -1.254 114.468 115.700 0.038 0.000 2.535 234 S HA 0.082 4.550 4.470 -0.003 0.000 0.214 234 S C 0.613 175.231 174.600 0.029 0.000 0.980 234 S CA -0.545 57.666 58.200 0.018 0.000 0.907 234 S CB -0.205 62.994 63.200 -0.002 0.000 0.790 234 S HN 0.687 nan 8.310 nan 0.000 0.510 235 H N 2.751 121.816 119.070 -0.008 0.000 2.848 235 H HA 0.093 4.647 4.556 -0.003 0.000 0.341 235 H C 0.758 176.081 175.328 -0.008 0.000 1.060 235 H CA 0.600 56.644 56.048 -0.006 0.000 1.444 235 H CB 0.647 30.406 29.762 -0.005 0.000 1.446 235 H HN 0.136 nan 8.280 nan 0.000 0.583 236 E N 2.999 123.150 120.200 -0.081 0.000 2.482 236 E HA -0.101 4.247 4.350 -0.003 0.000 0.196 236 E C 0.383 177.070 176.600 0.144 0.000 1.047 236 E CA 0.628 57.036 56.400 0.014 0.000 0.869 236 E CB 0.302 29.957 29.700 -0.076 0.000 0.836 236 E HN 0.573 nan 8.360 nan 0.000 0.520 237 D N -0.344 120.296 120.400 0.400 0.000 2.535 237 D HA 0.065 4.703 4.640 -0.003 0.000 0.229 237 D C -0.838 175.511 176.300 0.081 0.000 1.238 237 D CA -0.042 54.086 54.000 0.213 0.000 0.824 237 D CB 0.688 41.614 40.800 0.211 0.000 1.045 237 D HN -0.226 nan 8.370 nan 0.000 0.500 238 V N 1.609 121.577 119.914 0.091 0.000 2.383 238 V HA 0.170 4.288 4.120 -0.003 0.000 0.275 238 V C 0.765 176.857 176.094 -0.004 0.000 1.036 238 V CA -0.386 61.909 62.300 -0.009 0.000 0.889 238 V CB 1.727 33.548 31.823 -0.004 0.000 0.985 238 V HN 0.073 nan 8.190 nan 0.000 0.459 239 D N 2.866 123.241 120.400 -0.042 0.000 2.249 239 D HA 0.056 4.694 4.640 -0.003 0.000 0.205 239 D C 0.772 177.046 176.300 -0.043 0.000 0.962 239 D CA 0.888 54.862 54.000 -0.043 0.000 0.860 239 D CB 0.564 41.319 40.800 -0.076 0.000 0.955 239 D HN 0.340 nan 8.370 nan 0.000 0.505 240 K N 0.663 121.037 120.400 -0.044 0.000 2.543 240 K HA 0.347 4.665 4.320 -0.003 0.000 0.255 240 K C -1.999 174.586 176.600 -0.024 0.000 0.934 240 K CA -0.599 55.656 56.287 -0.054 0.000 0.810 240 K CB 2.939 35.383 32.500 -0.092 0.000 1.315 240 K HN -0.159 nan 8.250 nan 0.000 0.433 241 V N 2.359 122.261 119.914 -0.020 0.000 2.588 241 V HA 0.810 4.928 4.120 -0.003 0.000 0.304 241 V C -1.288 174.829 176.094 0.039 0.000 1.042 241 V CA -0.435 61.881 62.300 0.026 0.000 0.877 241 V CB 1.560 33.407 31.823 0.039 0.000 0.996 241 V HN 0.850 nan 8.190 nan 0.000 0.425 242 A N 6.674 129.548 122.820 0.091 0.000 2.291 242 A HA 0.815 5.133 4.320 -0.003 0.000 0.311 242 A C -1.253 176.447 177.584 0.194 0.000 1.224 242 A CA -0.428 51.681 52.037 0.120 0.000 0.821 242 A CB 0.789 19.871 19.000 0.138 0.000 1.172 242 A HN 1.152 nan 8.150 nan 0.000 0.494 243 F N 2.512 122.491 119.950 0.049 0.000 2.493 243 F HA 0.651 5.176 4.527 -0.003 0.000 0.329 243 F C -0.333 175.505 175.800 0.063 0.000 1.126 243 F CA -0.018 58.013 58.000 0.050 0.000 0.937 243 F CB 2.087 41.107 39.000 0.033 0.000 1.146 243 F HN 0.388 nan 8.300 nan 0.000 0.442 244 T N 5.001 119.123 114.554 -0.721 0.000 2.792 244 T HA 0.801 5.149 4.350 -0.003 0.000 0.280 244 T C -0.054 174.032 174.700 -1.024 0.000 0.990 244 T CA -0.230 61.508 62.100 -0.603 0.000 0.960 244 T CB 1.143 69.881 68.868 -0.216 0.000 0.939 244 T HN 1.093 nan 8.240 nan 0.000 0.439 245 G N 1.740 110.118 108.800 -0.703 0.000 2.356 245 G HA2 0.446 4.404 3.960 -0.003 0.000 0.281 245 G HA3 0.446 4.404 3.960 -0.003 0.000 0.281 245 G C -0.527 174.369 174.900 -0.007 0.000 1.246 245 G CA -0.382 44.476 45.100 -0.404 0.000 0.889 245 G HN 0.886 nan 8.290 nan 0.000 0.486 246 S N -0.591 115.175 115.700 0.111 0.000 2.573 246 S HA 0.354 4.822 4.470 -0.003 0.000 0.277 246 S C 1.361 176.083 174.600 0.203 0.000 1.346 246 S CA 1.106 59.365 58.200 0.098 0.000 1.034 246 S CB 1.204 64.451 63.200 0.080 0.000 0.879 246 S HN 0.825 nan 8.310 nan 0.000 0.528 247 T N 1.110 115.767 114.554 0.171 0.000 2.788 247 T HA -0.141 4.207 4.350 -0.003 0.000 0.268 247 T C 1.669 176.423 174.700 0.089 0.000 1.044 247 T CA 1.712 63.907 62.100 0.159 0.000 1.139 247 T CB -0.516 68.454 68.868 0.171 0.000 0.867 247 T HN 0.885 nan 8.240 nan 0.000 0.454 248 E N 0.450 120.695 120.200 0.076 0.000 2.085 248 E HA -0.152 4.196 4.350 -0.003 0.000 0.194 248 E C 1.824 178.421 176.600 -0.004 0.000 0.994 248 E CA 1.064 57.483 56.400 0.031 0.000 0.801 248 E CB -0.034 29.688 29.700 0.037 0.000 0.743 248 E HN 0.314 nan 8.360 nan 0.000 0.453 249 I N 0.851 121.429 120.570 0.012 0.000 2.584 249 I HA -0.017 4.151 4.170 -0.003 0.000 0.255 249 I C 2.515 178.409 176.117 -0.371 0.000 1.145 249 I CA 1.129 62.356 61.300 -0.122 0.000 1.462 249 I CB -1.521 36.474 38.000 -0.009 0.000 1.102 249 I HN 0.228 nan 8.210 nan 0.000 0.433 250 G N 0.810 109.486 108.800 -0.207 0.000 2.479 250 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.220 250 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.220 250 G C 1.931 176.738 174.900 -0.156 0.000 1.115 250 G CA 0.331 45.307 45.100 -0.206 0.000 0.757 250 G HN 0.307 nan 8.290 nan 0.000 0.560 251 R N -0.444 119.991 120.500 -0.109 0.000 2.073 251 R HA 0.010 4.348 4.340 -0.003 0.000 0.229 251 R C 2.716 178.949 176.300 -0.111 0.000 1.120 251 R CA 1.098 57.146 56.100 -0.085 0.000 0.967 251 R CB -0.389 29.877 30.300 -0.056 0.000 0.862 251 R HN 0.301 nan 8.270 nan 0.000 0.436 252 V N 1.494 121.323 119.914 -0.143 0.000 2.332 252 V HA -0.267 3.851 4.120 -0.003 0.000 0.248 252 V C 2.312 178.310 176.094 -0.160 0.000 1.055 252 V CA 1.489 63.706 62.300 -0.138 0.000 1.038 252 V CB -0.484 31.255 31.823 -0.140 0.000 0.651 252 V HN 0.262 nan 8.190 nan 0.000 0.450 253 I N -0.009 120.408 120.570 -0.255 0.000 2.163 253 I HA -0.294 3.874 4.170 -0.003 0.000 0.243 253 I C 2.585 178.626 176.117 -0.126 0.000 1.085 253 I CA 1.987 63.149 61.300 -0.230 0.000 1.347 253 I CB -1.148 36.630 38.000 -0.370 0.000 1.044 253 I HN 0.451 nan 8.210 nan 0.000 0.408 254 Q N 0.474 120.208 119.800 -0.110 0.000 2.119 254 Q HA -0.136 4.202 4.340 -0.003 0.000 0.201 254 Q C 2.365 178.331 176.000 -0.057 0.000 0.972 254 Q CA 1.342 57.105 55.803 -0.067 0.000 0.847 254 Q CB 0.206 28.912 28.738 -0.054 0.000 0.903 254 Q HN 0.309 nan 8.270 nan 0.000 0.433 255 V N 0.754 120.631 119.914 -0.062 0.000 2.295 255 V HA -0.274 3.844 4.120 -0.003 0.000 0.246 255 V C 2.292 178.359 176.094 -0.045 0.000 1.049 255 V CA 1.818 64.088 62.300 -0.050 0.000 1.024 255 V CB -0.964 30.829 31.823 -0.050 0.000 0.648 255 V HN 0.508 nan 8.190 nan 0.000 0.447 256 A N -0.266 122.523 122.820 -0.052 0.000 2.019 256 A HA -0.057 4.261 4.320 -0.003 0.000 0.219 256 A C 2.332 179.898 177.584 -0.031 0.000 1.164 256 A CA 1.900 53.913 52.037 -0.041 0.000 0.644 256 A CB -0.546 18.427 19.000 -0.045 0.000 0.805 256 A HN 0.575 nan 8.150 nan 0.000 0.449 257 A N -0.730 122.070 122.820 -0.034 0.000 1.970 257 A HA 0.265 4.583 4.320 -0.003 0.000 0.216 257 A C 2.283 179.853 177.584 -0.024 0.000 1.170 257 A CA 1.509 53.531 52.037 -0.025 0.000 0.645 257 A CB -0.979 18.005 19.000 -0.028 0.000 0.816 257 A HN 0.619 nan 8.150 nan 0.000 0.447 258 G N -0.739 108.044 108.800 -0.029 0.000 2.403 258 G HA2 -0.055 3.903 3.960 -0.003 0.000 0.216 258 G HA3 -0.055 3.903 3.960 -0.003 0.000 0.216 258 G C 1.702 176.588 174.900 -0.024 0.000 1.154 258 G CA 1.154 46.238 45.100 -0.027 0.000 0.784 258 G HN 0.471 nan 8.290 nan 0.000 0.538 259 S N 0.607 116.292 115.700 -0.026 0.000 2.423 259 S HA -0.054 4.414 4.470 -0.003 0.000 0.231 259 S C 2.454 177.041 174.600 -0.022 0.000 1.014 259 S CA 1.280 59.466 58.200 -0.024 0.000 0.965 259 S CB -0.079 63.105 63.200 -0.026 0.000 0.785 259 S HN 0.637 nan 8.310 nan 0.000 0.495 260 S N 3.274 118.962 115.700 -0.020 0.000 2.582 260 S HA 0.085 4.553 4.470 -0.003 0.000 0.159 260 S C 1.027 175.618 174.600 -0.014 0.000 0.918 260 S CA 0.278 58.467 58.200 -0.018 0.000 1.287 260 S CB -0.523 62.669 63.200 -0.012 0.000 0.667 260 S HN 0.523 nan 8.310 nan 0.000 0.462 261 N N 1.302 119.998 118.700 -0.006 0.000 2.235 261 N HA 0.226 4.964 4.740 -0.003 0.000 0.231 261 N C -0.009 175.498 175.510 -0.005 0.000 1.177 261 N CA -0.120 52.929 53.050 -0.002 0.000 0.874 261 N CB -0.472 38.021 38.487 0.010 0.000 1.097 261 N HN 0.640 nan 8.380 nan 0.000 0.518 262 L N 0.194 121.410 121.223 -0.011 0.000 3.597 262 L HA -0.276 4.062 4.340 -0.003 0.000 0.440 262 L C -0.158 176.702 176.870 -0.016 0.000 1.277 262 L CA 0.511 55.342 54.840 -0.016 0.000 0.852 262 L CB -1.701 40.348 42.059 -0.016 0.000 1.708 262 L HN 0.439 nan 8.230 nan 0.000 0.885 263 K N -0.307 120.085 120.400 -0.014 0.000 2.355 263 K HA 0.471 4.789 4.320 -0.003 0.000 0.270 263 K C 0.373 176.955 176.600 -0.030 0.000 1.003 263 K CA -0.765 55.511 56.287 -0.018 0.000 0.957 263 K CB 0.536 33.031 32.500 -0.009 0.000 0.939 263 K HN 0.017 nan 8.250 nan 0.000 0.482 264 R N 0.979 121.453 120.500 -0.043 0.000 2.590 264 R HA 0.212 4.550 4.340 -0.003 0.000 0.274 264 R C -0.559 175.705 176.300 -0.060 0.000 1.061 264 R CA -0.281 55.784 56.100 -0.058 0.000 1.081 264 R CB 0.777 31.029 30.300 -0.080 0.000 0.984 264 R HN 0.444 nan 8.270 nan 0.000 0.448 265 V N 1.662 121.542 119.914 -0.055 0.000 2.709 265 V HA 0.566 4.684 4.120 -0.003 0.000 0.308 265 V C -0.406 175.665 176.094 -0.039 0.000 1.062 265 V CA -0.756 61.521 62.300 -0.038 0.000 0.901 265 V CB 2.241 34.050 31.823 -0.022 0.000 1.003 265 V HN 0.995 nan 8.190 nan 0.000 0.425 266 T N 2.761 117.303 114.554 -0.021 0.000 2.893 266 T HA 0.875 5.223 4.350 -0.003 0.000 0.291 266 T C -1.053 173.694 174.700 0.080 0.000 1.028 266 T CA -0.721 61.381 62.100 0.003 0.000 0.995 266 T CB 1.722 70.570 68.868 -0.034 0.000 1.051 266 T HN 0.397 nan 8.240 nan 0.000 0.470 267 L N 1.539 122.820 121.223 0.097 0.000 2.408 267 L HA 0.605 4.943 4.340 -0.003 0.000 0.268 267 L C -0.469 176.488 176.870 0.145 0.000 0.986 267 L CA -0.934 54.010 54.840 0.174 0.000 0.820 267 L CB 2.414 44.584 42.059 0.185 0.000 1.303 267 L HN 0.675 nan 8.230 nan 0.000 0.411 268 E N 4.411 124.702 120.200 0.153 0.000 2.182 268 E HA 0.554 4.902 4.350 -0.003 0.000 0.258 268 E C -0.869 175.805 176.600 0.123 0.000 0.879 268 E CA -0.289 56.198 56.400 0.146 0.000 0.754 268 E CB 2.605 32.424 29.700 0.197 0.000 1.162 268 E HN 0.465 nan 8.360 nan 0.000 0.419 269 L N 0.361 121.671 121.223 0.145 0.000 2.670 269 L HA 0.642 4.980 4.340 -0.003 0.000 0.251 269 L C 1.144 178.087 176.870 0.122 0.000 1.548 269 L CA -1.092 53.838 54.840 0.150 0.000 1.643 269 L CB 0.141 42.320 42.059 0.200 0.000 2.174 269 L HN 0.446 nan 8.230 nan 0.000 0.585 270 G N -1.548 107.339 108.800 0.145 0.000 2.563 270 G HA2 0.577 4.535 3.960 -0.003 0.000 0.283 270 G HA3 0.577 4.535 3.960 -0.003 0.000 0.283 270 G C -0.644 174.128 174.900 -0.213 0.000 1.309 270 G CA 0.144 45.237 45.100 -0.012 0.000 1.022 270 G HN 0.792 nan 8.290 nan 0.000 0.501 271 G N -1.808 106.584 108.800 -0.679 0.000 2.645 271 G HA2 0.504 4.462 3.960 -0.003 0.000 0.292 271 G HA3 0.504 4.462 3.960 -0.003 0.000 0.292 271 G C -1.367 173.007 174.900 -0.876 0.000 1.415 271 G CA -0.602 43.992 45.100 -0.843 0.000 0.785 271 G HN 0.608 nan 8.290 nan 0.000 0.483 272 K N 0.528 120.688 120.400 -0.400 0.000 3.262 272 K HA 0.423 4.741 4.320 -0.003 0.000 0.166 272 K C -0.176 176.450 176.600 0.044 0.000 1.091 272 K CA -0.301 55.917 56.287 -0.116 0.000 0.798 272 K CB 0.226 32.740 32.500 0.023 0.000 0.953 272 K HN 0.444 nan 8.250 nan 0.000 0.588 273 S N 3.352 119.098 115.700 0.076 0.000 2.537 273 S HA 0.195 4.663 4.470 -0.003 0.000 0.286 273 S C -2.335 172.391 174.600 0.210 0.000 1.299 273 S CA -0.706 57.592 58.200 0.163 0.000 1.067 273 S CB 0.378 63.734 63.200 0.260 0.000 0.864 273 S HN 0.378 nan 8.310 nan 0.000 0.494 274 P HA 0.222 nan 4.420 nan 0.000 0.286 274 P C -0.938 176.564 177.300 0.336 0.000 1.269 274 P CA -0.578 62.714 63.100 0.320 0.000 0.787 274 P CB 0.508 32.359 31.700 0.251 0.000 0.920 275 N N 3.798 122.700 118.700 0.336 0.000 2.511 275 N HA 0.305 5.043 4.740 -0.003 0.000 0.249 275 N C -0.918 174.781 175.510 0.314 0.000 0.971 275 N CA -0.624 52.631 53.050 0.342 0.000 0.938 275 N CB -0.041 38.556 38.487 0.183 0.000 1.131 275 N HN 0.277 nan 8.380 nan 0.000 0.505 276 I N 4.308 125.072 120.570 0.324 0.000 2.312 276 I HA 0.324 4.492 4.170 -0.003 0.000 0.290 276 I C -0.151 176.161 176.117 0.325 0.000 1.008 276 I CA -0.682 60.771 61.300 0.255 0.000 1.226 276 I CB 1.033 39.077 38.000 0.074 0.000 1.371 276 I HN 0.276 nan 8.210 nan 0.000 0.468 277 I N 6.928 127.672 120.570 0.291 0.000 2.330 277 I HA 0.321 4.489 4.170 -0.003 0.000 0.286 277 I C 0.176 176.468 176.117 0.292 0.000 1.025 277 I CA -0.553 60.882 61.300 0.225 0.000 1.197 277 I CB 0.796 38.739 38.000 -0.095 0.000 1.358 277 I HN 0.475 nan 8.210 nan 0.000 0.467 278 M N 3.662 123.444 119.600 0.302 0.000 2.202 278 M HA 0.122 4.600 4.480 -0.003 0.000 0.316 278 M C 1.671 178.053 176.300 0.138 0.000 1.138 278 M CA 0.025 55.473 55.300 0.247 0.000 1.151 278 M CB 0.590 33.321 32.600 0.218 0.000 1.422 278 M HN 0.669 nan 8.290 nan 0.000 0.471 279 S N 0.057 115.798 115.700 0.068 0.000 2.474 279 S HA -0.118 4.350 4.470 -0.003 0.000 0.235 279 S C 0.730 175.375 174.600 0.076 0.000 0.997 279 S CA 1.061 59.286 58.200 0.043 0.000 0.949 279 S CB -0.475 62.724 63.200 -0.002 0.000 0.766 279 S HN 0.732 nan 8.310 nan 0.000 0.517 280 D N 1.529 121.986 120.400 0.095 0.000 2.358 280 D HA 0.389 5.027 4.640 -0.003 0.000 0.224 280 D C 0.439 176.822 176.300 0.139 0.000 1.123 280 D CA -0.129 53.930 54.000 0.100 0.000 0.833 280 D CB -0.190 40.659 40.800 0.082 0.000 0.946 280 D HN 0.468 nan 8.370 nan 0.000 0.505 281 A N 0.403 123.329 122.820 0.178 0.000 2.351 281 A HA 0.218 4.536 4.320 -0.003 0.000 0.257 281 A C 0.242 177.966 177.584 0.234 0.000 1.087 281 A CA -0.500 51.687 52.037 0.250 0.000 0.798 281 A CB 0.364 19.549 19.000 0.309 0.000 1.033 281 A HN 0.147 nan 8.150 nan 0.000 0.488 282 D N 2.174 122.745 120.400 0.285 0.000 2.349 282 D HA 0.065 4.703 4.640 -0.003 0.000 0.266 282 D C 1.048 177.511 176.300 0.271 0.000 1.293 282 D CA -0.141 54.015 54.000 0.259 0.000 0.926 282 D CB 0.418 41.390 40.800 0.287 0.000 1.090 282 D HN 0.466 nan 8.370 nan 0.000 0.502 283 M N 4.229 123.943 119.600 0.190 0.000 2.073 283 M HA -0.210 4.268 4.480 -0.003 0.000 0.258 283 M C 1.026 177.391 176.300 0.108 0.000 1.070 283 M CA 1.783 57.176 55.300 0.156 0.000 1.103 283 M CB -0.308 32.356 32.600 0.106 0.000 1.321 283 M HN 0.276 nan 8.290 nan 0.000 0.405 284 D N -0.755 119.712 120.400 0.113 0.000 2.092 284 D HA -0.241 4.397 4.640 -0.003 0.000 0.193 284 D C 1.818 178.204 176.300 0.144 0.000 0.994 284 D CA 1.634 55.685 54.000 0.086 0.000 0.828 284 D CB -0.847 40.013 40.800 0.101 0.000 0.963 284 D HN 0.662 nan 8.370 nan 0.000 0.450 285 W N 1.650 122.979 121.300 0.049 0.000 2.335 285 W HA -0.235 4.423 4.660 -0.003 0.000 0.311 285 W C 2.093 178.663 176.519 0.085 0.000 1.213 285 W CA 1.774 59.178 57.345 0.097 0.000 1.274 285 W CB -0.091 29.468 29.460 0.165 0.000 1.148 285 W HN -0.006 nan 8.180 nan 0.000 0.498 286 A N 0.077 122.932 122.820 0.057 0.000 1.930 286 A HA -0.132 4.186 4.320 -0.003 0.000 0.217 286 A C 2.022 179.449 177.584 -0.260 0.000 1.175 286 A CA 1.903 53.745 52.037 -0.325 0.000 0.627 286 A CB -1.056 17.900 19.000 -0.073 0.000 0.815 286 A HN 0.148 nan 8.150 nan 0.000 0.443 287 V N -0.006 119.779 119.914 -0.215 0.000 2.295 287 V HA -0.227 3.891 4.120 -0.003 0.000 0.246 287 V C 2.611 178.544 176.094 -0.268 0.000 1.049 287 V CA 2.395 64.423 62.300 -0.453 0.000 1.024 287 V CB -0.668 30.840 31.823 -0.525 0.000 0.648 287 V HN 0.676 nan 8.190 nan 0.000 0.447 288 E N -0.115 119.954 120.200 -0.219 0.000 2.072 288 E HA -0.189 4.159 4.350 -0.003 0.000 0.191 288 E C 2.282 178.799 176.600 -0.139 0.000 0.985 288 E CA 1.184 57.488 56.400 -0.160 0.000 0.801 288 E CB -0.239 29.366 29.700 -0.157 0.000 0.750 288 E HN 0.475 nan 8.360 nan 0.000 0.452 289 Q N -0.256 119.344 119.800 -0.334 0.000 2.119 289 Q HA -0.036 4.302 4.340 -0.003 0.000 0.201 289 Q C 2.117 178.064 176.000 -0.087 0.000 0.972 289 Q CA 1.487 57.146 55.803 -0.240 0.000 0.847 289 Q CB -0.504 28.021 28.738 -0.354 0.000 0.903 289 Q HN 0.385 nan 8.270 nan 0.000 0.433 290 A N -0.121 122.598 122.820 -0.169 0.000 1.969 290 A HA -0.208 4.110 4.320 -0.003 0.000 0.218 290 A C 1.891 179.477 177.584 0.002 0.000 1.169 290 A CA 1.764 53.746 52.037 -0.090 0.000 0.635 290 A CB -0.654 18.407 19.000 0.101 0.000 0.810 290 A HN 0.459 nan 8.150 nan 0.000 0.445 291 H N -1.465 117.609 119.070 0.006 0.000 2.326 291 H HA -0.117 4.437 4.556 -0.003 0.000 0.301 291 H C 1.698 177.167 175.328 0.235 0.000 1.081 291 H CA 2.124 58.270 56.048 0.164 0.000 1.334 291 H CB -0.395 29.412 29.762 0.075 0.000 1.385 291 H HN 0.485 nan 8.280 nan 0.000 0.504 292 F N 0.735 120.725 119.950 0.067 0.000 2.075 292 F HA -0.189 4.336 4.527 -0.003 0.000 0.297 292 F C 2.564 178.339 175.800 -0.043 0.000 1.113 292 F CA 1.562 59.585 58.000 0.038 0.000 1.218 292 F CB -0.659 38.333 39.000 -0.014 0.000 0.984 292 F HN 0.288 nan 8.300 nan 0.000 0.472 293 A N 0.394 123.008 122.820 -0.342 0.000 1.958 293 A HA -0.239 4.079 4.320 -0.003 0.000 0.221 293 A C 2.113 179.373 177.584 -0.539 0.000 1.178 293 A CA 2.208 53.798 52.037 -0.745 0.000 0.642 293 A CB -1.123 17.096 19.000 -1.302 0.000 0.816 293 A HN 0.620 nan 8.150 nan 0.000 0.453 294 L N -2.946 118.035 121.223 -0.402 0.000 2.189 294 L HA 0.245 4.583 4.340 -0.003 0.000 0.199 294 L C 2.043 178.643 176.870 -0.451 0.000 1.074 294 L CA 1.097 55.671 54.840 -0.445 0.000 0.783 294 L CB -0.088 41.624 42.059 -0.578 0.000 0.955 294 L HN 0.295 nan 8.230 nan 0.000 0.460 295 F N -1.024 118.748 119.950 -0.297 0.000 2.710 295 F HA 0.037 4.562 4.527 -0.003 0.000 0.298 295 F C 0.926 176.629 175.800 -0.162 0.000 1.137 295 F CA -0.125 57.716 58.000 -0.264 0.000 1.444 295 F CB -0.306 38.434 39.000 -0.432 0.000 1.111 295 F HN -0.064 nan 8.300 nan 0.000 0.580 296 F N 2.115 121.980 119.950 -0.142 0.000 2.635 296 F HA -0.082 4.443 4.527 -0.003 0.000 0.379 296 F C 1.250 176.985 175.800 -0.109 0.000 1.094 296 F CA 0.061 57.987 58.000 -0.124 0.000 1.300 296 F CB 0.098 38.881 39.000 -0.360 0.000 1.035 296 F HN 0.129 nan 8.300 nan 0.000 0.581 297 N N 3.269 121.375 118.700 -0.990 0.000 2.740 297 N HA -0.304 4.434 4.740 -0.003 0.000 0.248 297 N C 0.041 175.293 175.510 -0.431 0.000 1.062 297 N CA 1.376 53.944 53.050 -0.802 0.000 0.704 297 N CB -1.022 36.956 38.487 -0.850 0.000 0.968 297 N HN 0.773 nan 8.380 nan 0.000 0.547 298 Q N -2.500 117.145 119.800 -0.259 0.000 2.481 298 Q HA -0.178 4.160 4.340 -0.003 0.000 0.258 298 Q C 1.198 177.105 176.000 -0.155 0.000 0.961 298 Q CA 2.242 57.966 55.803 -0.130 0.000 1.121 298 Q CB -1.813 26.853 28.738 -0.120 0.000 1.503 298 Q HN 1.229 nan 8.270 nan 0.000 0.544 299 G N -1.055 107.614 108.800 -0.217 0.000 2.179 299 G HA2 -0.389 3.569 3.960 -0.003 0.000 0.260 299 G HA3 -0.389 3.569 3.960 -0.003 0.000 0.260 299 G C 0.145 174.740 174.900 -0.507 0.000 0.977 299 G CA 0.366 45.294 45.100 -0.287 0.000 0.641 299 G HN 0.437 nan 8.290 nan 0.000 0.533 300 Q N 0.157 119.562 119.800 -0.658 0.000 3.247 300 Q HA 0.460 4.798 4.340 -0.003 0.000 0.326 300 Q C -0.177 175.165 176.000 -1.098 0.000 1.402 300 Q CA -0.072 54.913 55.803 -1.363 0.000 0.994 300 Q CB 0.172 28.453 28.738 -0.761 0.000 1.647 300 Q HN 0.438 nan 8.270 nan 0.000 0.523 301 C N -0.643 118.250 119.300 -0.678 0.000 2.396 301 C HA 0.230 4.688 4.460 -0.003 0.000 0.321 301 C C 1.612 176.764 174.990 0.269 0.000 1.233 301 C CA -0.978 58.038 59.018 -0.002 0.000 1.440 301 C CB 0.833 28.675 27.740 0.171 0.000 2.110 301 C HN 0.768 nan 8.230 nan 0.000 0.473 302 C N 0.936 120.498 119.300 0.438 0.000 2.422 302 C HA -0.121 4.337 4.460 -0.003 0.000 0.279 302 C C 2.268 177.440 174.990 0.303 0.000 1.305 302 C CA 1.214 60.459 59.018 0.379 0.000 1.757 302 C CB -1.508 26.403 27.740 0.285 0.000 1.962 302 C HN 1.014 nan 8.230 nan 0.000 0.499 303 C N 0.672 120.218 119.300 0.410 0.000 2.614 303 C HA 0.667 5.125 4.460 -0.003 0.000 0.299 303 C C 1.296 176.567 174.990 0.469 0.000 1.293 303 C CA -1.090 58.216 59.018 0.481 0.000 1.713 303 C CB -2.303 25.905 27.740 0.780 0.000 1.890 303 C HN 0.515 nan 8.230 nan 0.000 0.602 304 A N 1.232 124.222 122.820 0.284 0.000 2.587 304 A HA 0.425 4.743 4.320 -0.003 0.000 0.235 304 A C 1.153 178.811 177.584 0.124 0.000 1.044 304 A CA 0.868 52.990 52.037 0.142 0.000 0.754 304 A CB -0.154 18.837 19.000 -0.015 0.000 0.968 304 A HN 1.152 nan 8.150 nan 0.000 0.509 305 G N 1.722 110.470 108.800 -0.086 0.000 2.916 305 G HA2 0.335 4.293 3.960 -0.003 0.000 0.280 305 G HA3 0.335 4.293 3.960 -0.003 0.000 0.280 305 G C 0.880 175.699 174.900 -0.134 0.000 0.758 305 G CA 0.381 45.393 45.100 -0.147 0.000 1.993 305 G HN 1.202 nan 8.290 nan 0.000 0.564 306 S N 0.881 116.547 115.700 -0.058 0.000 2.556 306 S HA 0.215 4.683 4.470 -0.003 0.000 0.216 306 S C 0.935 175.485 174.600 -0.083 0.000 0.970 306 S CA -0.377 57.763 58.200 -0.099 0.000 0.912 306 S CB 0.523 63.667 63.200 -0.093 0.000 0.790 306 S HN 0.392 nan 8.310 nan 0.000 0.504 307 R N 1.988 122.461 120.500 -0.045 0.000 2.407 307 R HA 0.324 4.662 4.340 -0.003 0.000 0.298 307 R C -1.187 175.034 176.300 -0.133 0.000 1.166 307 R CA -0.092 55.932 56.100 -0.126 0.000 1.006 307 R CB 1.300 31.574 30.300 -0.044 0.000 1.145 307 R HN 0.152 nan 8.270 nan 0.000 0.538 308 T N 4.062 118.507 114.554 -0.182 0.000 2.794 308 T HA 0.272 4.620 4.350 -0.003 0.000 0.304 308 T C -0.196 174.413 174.700 -0.151 0.000 0.973 308 T CA -0.133 61.909 62.100 -0.097 0.000 0.972 308 T CB -0.087 68.750 68.868 -0.053 0.000 0.952 308 T HN 0.187 nan 8.240 nan 0.000 0.509 309 F N 2.608 122.580 119.950 0.038 0.000 2.424 309 F HA 0.431 4.956 4.527 -0.003 0.000 0.356 309 F C 0.315 176.265 175.800 0.249 0.000 1.110 309 F CA -0.742 57.345 58.000 0.145 0.000 1.161 309 F CB 0.887 39.880 39.000 -0.012 0.000 1.115 309 F HN 0.192 nan 8.300 nan 0.000 0.507 310 V N 4.051 124.208 119.914 0.405 0.000 2.444 310 V HA 0.233 4.351 4.120 -0.003 0.000 0.294 310 V C -0.059 176.002 176.094 -0.054 0.000 1.022 310 V CA -1.102 61.254 62.300 0.093 0.000 0.850 310 V CB 1.397 33.074 31.823 -0.245 0.000 0.992 310 V HN 0.567 nan 8.190 nan 0.000 0.426 311 Q N 3.221 122.778 119.800 -0.405 0.000 2.286 311 Q HA -0.011 4.327 4.340 -0.003 0.000 0.290 311 Q C 1.409 177.222 176.000 -0.312 0.000 1.049 311 Q CA 0.370 55.672 55.803 -0.836 0.000 0.923 311 Q CB 1.060 29.450 28.738 -0.581 0.000 1.183 311 Q HN 1.013 nan 8.270 nan 0.000 0.383 312 E N 2.588 122.610 120.200 -0.296 0.000 2.209 312 E HA -0.240 4.108 4.350 -0.003 0.000 0.196 312 E C 0.266 176.854 176.600 -0.021 0.000 0.993 312 E CA 1.476 57.812 56.400 -0.106 0.000 0.819 312 E CB 0.113 29.733 29.700 -0.133 0.000 0.745 312 E HN 0.522 nan 8.360 nan 0.000 0.477 313 D N 1.268 121.636 120.400 -0.053 0.000 2.219 313 D HA -0.100 4.538 4.640 -0.003 0.000 0.205 313 D C 1.971 178.293 176.300 0.036 0.000 0.970 313 D CA 1.327 55.323 54.000 -0.008 0.000 0.851 313 D CB -0.034 40.753 40.800 -0.021 0.000 0.943 313 D HN 0.618 nan 8.370 nan 0.000 0.488 314 I N -3.438 117.160 120.570 0.046 0.000 4.154 314 I HA 0.186 4.354 4.170 -0.003 0.000 0.334 314 I C 1.723 177.920 176.117 0.133 0.000 1.371 314 I CA -0.497 60.854 61.300 0.086 0.000 1.110 314 I CB -0.104 37.948 38.000 0.087 0.000 1.085 314 I HN -0.221 nan 8.210 nan 0.000 0.398 315 Y N 2.834 123.141 120.300 0.011 0.000 2.081 315 Y HA -0.297 4.251 4.550 -0.003 0.000 0.280 315 Y C 2.058 178.018 175.900 0.099 0.000 1.163 315 Y CA 2.297 60.418 58.100 0.034 0.000 1.135 315 Y CB -0.097 38.358 38.460 -0.007 0.000 0.970 315 Y HN 0.196 nan 8.280 nan 0.000 0.498 316 D N -0.038 120.505 120.400 0.238 0.000 2.097 316 D HA -0.204 4.434 4.640 -0.003 0.000 0.195 316 D C 2.115 178.437 176.300 0.037 0.000 0.989 316 D CA 1.733 55.823 54.000 0.150 0.000 0.827 316 D CB -0.383 40.511 40.800 0.156 0.000 0.966 316 D HN 0.617 nan 8.370 nan 0.000 0.456 317 E N -0.608 119.626 120.200 0.056 0.000 2.072 317 E HA -0.151 4.197 4.350 -0.003 0.000 0.190 317 E C 2.080 178.686 176.600 0.009 0.000 0.982 317 E CA 0.307 56.724 56.400 0.029 0.000 0.803 317 E CB -0.206 29.520 29.700 0.043 0.000 0.755 317 E HN 0.230 nan 8.360 nan 0.000 0.453 318 F N 0.942 120.828 119.950 -0.106 0.000 2.126 318 F HA -0.235 4.290 4.527 -0.003 0.000 0.299 318 F C 2.082 177.777 175.800 -0.176 0.000 1.096 318 F CA 1.368 59.290 58.000 -0.130 0.000 1.255 318 F CB -0.168 38.748 39.000 -0.139 0.000 0.997 318 F HN -0.119 nan 8.300 nan 0.000 0.479 319 V N 0.437 120.346 119.914 -0.007 0.000 2.343 319 V HA -0.302 3.816 4.120 -0.003 0.000 0.247 319 V C 2.201 178.229 176.094 -0.109 0.000 1.051 319 V CA 2.363 64.596 62.300 -0.111 0.000 1.036 319 V CB -0.653 30.991 31.823 -0.299 0.000 0.654 319 V HN 0.363 nan 8.190 nan 0.000 0.451 320 E N -0.291 119.855 120.200 -0.091 0.000 2.077 320 E HA -0.219 4.129 4.350 -0.003 0.000 0.193 320 E C 2.472 179.002 176.600 -0.116 0.000 0.989 320 E CA 1.216 57.570 56.400 -0.077 0.000 0.800 320 E CB -0.167 29.506 29.700 -0.046 0.000 0.746 320 E HN 0.515 nan 8.360 nan 0.000 0.452 321 R N 0.169 120.567 120.500 -0.170 0.000 2.115 321 R HA -0.010 4.328 4.340 -0.003 0.000 0.230 321 R C 2.473 178.618 176.300 -0.258 0.000 1.111 321 R CA 1.083 57.055 56.100 -0.212 0.000 0.976 321 R CB -0.014 30.133 30.300 -0.255 0.000 0.870 321 R HN -0.001 nan 8.270 nan 0.000 0.445 322 S N 0.208 115.721 115.700 -0.311 0.000 2.383 322 S HA -0.077 4.391 4.470 -0.003 0.000 0.227 322 S C 2.042 176.578 174.600 -0.108 0.000 1.026 322 S CA 0.921 58.978 58.200 -0.238 0.000 0.981 322 S CB -0.023 63.049 63.200 -0.214 0.000 0.818 322 S HN 0.060 nan 8.310 nan 0.000 0.472 323 V N 2.059 121.916 119.914 -0.094 0.000 2.307 323 V HA -0.185 3.933 4.120 -0.003 0.000 0.245 323 V C 2.675 178.712 176.094 -0.095 0.000 1.045 323 V CA 1.669 63.928 62.300 -0.068 0.000 1.024 323 V CB -1.197 30.594 31.823 -0.053 0.000 0.651 323 V HN 0.526 nan 8.190 nan 0.000 0.449 324 A N 0.345 123.097 122.820 -0.112 0.000 1.892 324 A HA -0.324 3.995 4.320 -0.003 0.000 0.218 324 A C 2.291 179.779 177.584 -0.160 0.000 1.188 324 A CA 2.553 54.518 52.037 -0.120 0.000 0.631 324 A CB -0.582 18.349 19.000 -0.116 0.000 0.822 324 A HN 0.480 nan 8.150 nan 0.000 0.447 325 R N 0.014 120.387 120.500 -0.212 0.000 2.066 325 R HA 0.014 4.352 4.340 -0.003 0.000 0.232 325 R C 2.172 178.257 176.300 -0.358 0.000 1.131 325 R CA 1.996 57.897 56.100 -0.331 0.000 0.955 325 R CB -0.957 29.074 30.300 -0.448 0.000 0.851 325 R HN 0.389 nan 8.270 nan 0.000 0.432 326 A N 0.686 123.368 122.820 -0.230 0.000 1.972 326 A HA -0.120 4.198 4.320 -0.003 0.000 0.219 326 A C 1.928 179.406 177.584 -0.178 0.000 1.169 326 A CA 1.552 53.471 52.037 -0.197 0.000 0.635 326 A CB -0.403 18.538 19.000 -0.098 0.000 0.810 326 A HN 0.367 nan 8.150 nan 0.000 0.446 327 K N 0.160 120.478 120.400 -0.137 0.000 2.362 327 K HA -0.060 4.258 4.320 -0.003 0.000 0.200 327 K C 1.500 178.035 176.600 -0.109 0.000 1.046 327 K CA 1.285 57.508 56.287 -0.106 0.000 0.952 327 K CB -0.052 32.396 32.500 -0.086 0.000 0.753 327 K HN 0.631 nan 8.250 nan 0.000 0.466 328 S N 0.113 115.730 115.700 -0.138 0.000 2.593 328 S HA 0.098 4.566 4.470 -0.003 0.000 0.236 328 S C 0.300 174.822 174.600 -0.130 0.000 0.991 328 S CA -0.679 57.447 58.200 -0.123 0.000 0.963 328 S CB 0.177 63.303 63.200 -0.124 0.000 0.865 328 S HN 0.106 nan 8.310 nan 0.000 0.488 329 R N 1.921 122.332 120.500 -0.147 0.000 2.316 329 R HA 0.368 4.706 4.340 -0.003 0.000 0.314 329 R C -0.907 175.348 176.300 -0.074 0.000 1.069 329 R CA -0.270 55.762 56.100 -0.113 0.000 0.959 329 R CB 0.504 30.727 30.300 -0.128 0.000 0.987 329 R HN 0.207 nan 8.270 nan 0.000 0.446 330 V N 6.026 125.911 119.914 -0.048 0.000 2.470 330 V HA 0.099 4.217 4.120 -0.003 0.000 0.276 330 V C 0.148 176.226 176.094 -0.026 0.000 1.040 330 V CA -0.298 61.977 62.300 -0.041 0.000 1.008 330 V CB 1.128 32.931 31.823 -0.033 0.000 0.990 330 V HN 0.477 nan 8.190 nan 0.000 0.477 331 V N 4.929 124.819 119.914 -0.040 0.000 2.398 331 V HA 0.980 5.098 4.120 -0.003 0.000 0.286 331 V C 0.644 176.655 176.094 -0.139 0.000 1.026 331 V CA 0.521 62.806 62.300 -0.024 0.000 0.868 331 V CB 0.967 32.799 31.823 0.014 0.000 0.982 331 V HN 1.150 nan 8.190 nan 0.000 0.443 332 G N 3.425 112.130 108.800 -0.158 0.000 2.348 332 G HA2 0.146 4.104 3.960 -0.003 0.000 0.296 332 G HA3 0.146 4.104 3.960 -0.003 0.000 0.296 332 G C -1.030 173.782 174.900 -0.146 0.000 1.258 332 G CA -0.820 44.092 45.100 -0.314 0.000 0.868 332 G HN 0.539 nan 8.290 nan 0.000 0.488 333 N N 1.832 120.471 118.700 -0.102 0.000 2.411 333 N HA 0.111 4.849 4.740 -0.003 0.000 0.265 333 N C -0.989 174.559 175.510 0.063 0.000 1.266 333 N CA -0.981 52.098 53.050 0.048 0.000 0.889 333 N CB 1.544 40.063 38.487 0.053 0.000 1.069 333 N HN 0.117 nan 8.380 nan 0.000 0.476 334 P HA -0.094 nan 4.420 nan 0.000 0.228 334 P C 0.763 177.969 177.300 -0.157 0.000 1.151 334 P CA 1.067 64.111 63.100 -0.092 0.000 0.770 334 P CB -0.042 31.530 31.700 -0.213 0.000 0.786 335 F N -0.236 119.747 119.950 0.055 0.000 2.754 335 F HA 0.099 4.624 4.527 -0.003 0.000 0.297 335 F C 1.164 176.972 175.800 0.013 0.000 1.122 335 F CA -0.280 57.732 58.000 0.019 0.000 1.400 335 F CB 0.018 38.986 39.000 -0.052 0.000 1.117 335 F HN -0.152 nan 8.300 nan 0.000 0.587 336 D N 0.145 120.641 120.400 0.160 0.000 2.317 336 D HA -0.000 4.638 4.640 -0.003 0.000 0.252 336 D C 1.246 177.599 176.300 0.087 0.000 1.174 336 D CA 0.157 54.214 54.000 0.094 0.000 0.866 336 D CB 1.406 42.235 40.800 0.048 0.000 1.127 336 D HN 0.098 nan 8.370 nan 0.000 0.467 337 S N 3.618 119.370 115.700 0.086 0.000 2.469 337 S HA -0.159 4.309 4.470 -0.003 0.000 0.238 337 S C 1.319 175.952 174.600 0.054 0.000 0.998 337 S CA 0.762 59.014 58.200 0.086 0.000 0.957 337 S CB -0.143 63.104 63.200 0.077 0.000 0.764 337 S HN 0.536 nan 8.310 nan 0.000 0.514 338 K N 0.895 121.316 120.400 0.035 0.000 2.418 338 K HA 0.097 4.415 4.320 -0.003 0.000 0.195 338 K C 0.090 176.699 176.600 0.014 0.000 1.035 338 K CA 0.406 56.703 56.287 0.018 0.000 1.003 338 K CB -0.166 32.336 32.500 0.003 0.000 0.793 338 K HN 0.270 nan 8.250 nan 0.000 0.494 339 T N 2.096 116.662 114.554 0.021 0.000 2.817 339 T HA 0.021 4.369 4.350 -0.003 0.000 0.295 339 T C 0.823 175.539 174.700 0.026 0.000 0.958 339 T CA 0.301 62.410 62.100 0.016 0.000 1.157 339 T CB 0.963 69.845 68.868 0.022 0.000 0.898 339 T HN 0.183 nan 8.240 nan 0.000 0.536 340 E N 1.911 122.125 120.200 0.024 0.000 2.216 340 E HA 0.028 4.376 4.350 -0.003 0.000 0.192 340 E C 0.853 177.473 176.600 0.034 0.000 0.973 340 E CA 0.331 56.755 56.400 0.040 0.000 0.851 340 E CB 0.483 30.210 29.700 0.044 0.000 0.804 340 E HN 0.568 nan 8.360 nan 0.000 0.477 341 Q N 0.056 119.879 119.800 0.038 0.000 2.274 341 Q HA 0.391 4.729 4.340 -0.003 0.000 0.268 341 Q C -0.559 175.517 176.000 0.126 0.000 1.015 341 Q CA -0.598 55.235 55.803 0.051 0.000 0.775 341 Q CB 1.748 30.524 28.738 0.062 0.000 1.256 341 Q HN 0.128 nan 8.270 nan 0.000 0.442 342 G N 3.195 112.048 108.800 0.087 0.000 2.509 342 G HA2 0.543 4.501 3.960 -0.003 0.000 0.269 342 G HA3 0.543 4.501 3.960 -0.003 0.000 0.269 342 G C -2.487 172.426 174.900 0.021 0.000 1.416 342 G CA -0.920 44.281 45.100 0.168 0.000 1.052 342 G HN 0.565 nan 8.290 nan 0.000 0.542 343 P HA 0.192 nan 4.420 nan 0.000 0.276 343 P C -0.762 176.359 177.300 -0.299 0.000 1.252 343 P CA -0.423 62.163 63.100 -0.858 0.000 0.802 343 P CB 1.011 32.008 31.700 -1.172 0.000 1.035 344 Q N 0.399 120.115 119.800 -0.140 0.000 2.417 344 Q HA 0.045 4.383 4.340 -0.003 0.000 0.241 344 Q C 1.343 177.274 176.000 -0.116 0.000 1.008 344 Q CA -0.276 55.499 55.803 -0.047 0.000 0.901 344 Q CB 0.298 29.083 28.738 0.078 0.000 1.259 344 Q HN 0.217 nan 8.270 nan 0.000 0.489 345 V N 0.627 120.411 119.914 -0.217 0.000 2.407 345 V HA -0.204 3.914 4.120 -0.003 0.000 0.248 345 V C 0.284 176.148 176.094 -0.382 0.000 1.055 345 V CA 2.629 64.714 62.300 -0.358 0.000 1.049 345 V CB -0.103 31.242 31.823 -0.797 0.000 0.662 345 V HN 0.993 nan 8.190 nan 0.000 0.455 346 D N -3.231 116.859 120.400 -0.517 0.000 2.692 346 D HA 0.089 4.727 4.640 -0.003 0.000 0.303 346 D C 0.640 176.317 176.300 -1.038 0.000 1.278 346 D CA -0.004 53.560 54.000 -0.726 0.000 0.852 346 D CB 0.535 41.032 40.800 -0.505 0.000 1.375 346 D HN 0.002 nan 8.370 nan 0.000 0.453 347 E N -0.670 118.850 120.200 -1.133 0.000 2.204 347 E HA -0.129 4.219 4.350 -0.003 0.000 0.194 347 E C 0.921 177.377 176.600 -0.241 0.000 0.989 347 E CA 1.368 57.326 56.400 -0.738 0.000 0.824 347 E CB -0.037 29.435 29.700 -0.381 0.000 0.756 347 E HN 0.498 nan 8.360 nan 0.000 0.477 348 T N 1.181 115.589 114.554 -0.244 0.000 2.708 348 T HA -0.145 4.203 4.350 -0.003 0.000 0.266 348 T C 1.784 176.438 174.700 -0.076 0.000 1.037 348 T CA 1.184 63.205 62.100 -0.132 0.000 1.146 348 T CB -0.109 68.677 68.868 -0.135 0.000 0.865 348 T HN 0.154 nan 8.240 nan 0.000 0.435 349 Q N 0.194 119.929 119.800 -0.108 0.000 2.079 349 Q HA 0.017 4.355 4.340 -0.003 0.000 0.200 349 Q C 2.067 178.099 176.000 0.055 0.000 0.974 349 Q CA 1.032 56.839 55.803 0.006 0.000 0.840 349 Q CB -0.823 27.904 28.738 -0.018 0.000 0.898 349 Q HN 0.520 nan 8.270 nan 0.000 0.430 350 F N 2.137 121.989 119.950 -0.163 0.000 2.063 350 F HA -0.278 4.247 4.527 -0.003 0.000 0.298 350 F C 1.968 177.753 175.800 -0.026 0.000 1.109 350 F CA 1.778 59.725 58.000 -0.089 0.000 1.212 350 F CB -0.001 38.903 39.000 -0.160 0.000 0.973 350 F HN 0.002 nan 8.300 nan 0.000 0.480 351 K N -0.238 120.140 120.400 -0.036 0.000 2.103 351 K HA -0.144 4.174 4.320 -0.003 0.000 0.204 351 K C 2.203 178.746 176.600 -0.094 0.000 1.052 351 K CA 1.062 57.283 56.287 -0.110 0.000 0.945 351 K CB -0.223 32.261 32.500 -0.027 0.000 0.722 351 K HN 0.249 nan 8.250 nan 0.000 0.443 352 K N 1.236 121.616 120.400 -0.033 0.000 2.097 352 K HA -0.067 4.251 4.320 -0.003 0.000 0.205 352 K C 2.043 178.690 176.600 0.078 0.000 1.050 352 K CA 0.954 57.238 56.287 -0.006 0.000 0.938 352 K CB 0.009 32.556 32.500 0.078 0.000 0.718 352 K HN 0.033 nan 8.250 nan 0.000 0.442 353 I N 1.018 121.657 120.570 0.115 0.000 2.202 353 I HA -0.295 3.873 4.170 -0.003 0.000 0.242 353 I C 2.106 178.272 176.117 0.082 0.000 1.091 353 I CA 1.006 62.408 61.300 0.171 0.000 1.368 353 I CB -0.177 37.890 38.000 0.112 0.000 1.058 353 I HN 0.146 nan 8.210 nan 0.000 0.410 354 L N 0.465 121.641 121.223 -0.078 0.000 2.042 354 L HA -0.191 4.147 4.340 -0.003 0.000 0.210 354 L C 2.679 179.523 176.870 -0.043 0.000 1.076 354 L CA 1.642 56.419 54.840 -0.104 0.000 0.749 354 L CB -1.230 40.681 42.059 -0.248 0.000 0.893 354 L HN 0.357 nan 8.230 nan 0.000 0.432 355 G N -1.006 107.745 108.800 -0.081 0.000 2.459 355 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.217 355 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.217 355 G C 1.370 176.206 174.900 -0.107 0.000 1.183 355 G CA 0.780 45.801 45.100 -0.132 0.000 0.776 355 G HN 0.306 nan 8.290 nan 0.000 0.552 356 Y N 0.518 120.820 120.300 0.003 0.000 2.181 356 Y HA -0.065 4.483 4.550 -0.003 0.000 0.288 356 Y C 2.807 178.724 175.900 0.029 0.000 1.146 356 Y CA 0.788 58.891 58.100 0.006 0.000 1.164 356 Y CB -0.132 38.341 38.460 0.021 0.000 0.982 356 Y HN 0.127 nan 8.280 nan 0.000 0.515 357 I N -0.007 120.716 120.570 0.255 0.000 2.163 357 I HA -0.371 3.797 4.170 -0.003 0.000 0.243 357 I C 2.247 178.504 176.117 0.234 0.000 1.085 357 I CA 1.822 63.316 61.300 0.323 0.000 1.347 357 I CB -0.442 37.696 38.000 0.229 0.000 1.044 357 I HN 0.253 nan 8.210 nan 0.000 0.408 358 N N 0.255 119.021 118.700 0.110 0.000 2.166 358 N HA -0.166 4.572 4.740 -0.003 0.000 0.186 358 N C 1.693 177.224 175.510 0.035 0.000 1.019 358 N CA 1.924 55.011 53.050 0.062 0.000 0.856 358 N CB -0.066 38.427 38.487 0.010 0.000 0.993 358 N HN 0.215 nan 8.380 nan 0.000 0.426 359 T N -1.396 113.163 114.554 0.008 0.000 2.777 359 T HA -0.008 4.340 4.350 -0.003 0.000 0.266 359 T C 1.777 176.436 174.700 -0.069 0.000 1.040 359 T CA 1.265 63.351 62.100 -0.022 0.000 1.141 359 T CB -0.890 67.968 68.868 -0.017 0.000 0.868 359 T HN 0.439 nan 8.240 nan 0.000 0.444 360 G N 1.759 110.460 108.800 -0.164 0.000 2.422 360 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.218 360 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.218 360 G C 1.584 176.318 174.900 -0.276 0.000 1.146 360 G CA 0.718 45.520 45.100 -0.497 0.000 0.769 360 G HN 0.453 nan 8.290 nan 0.000 0.547 361 K N -0.178 120.236 120.400 0.022 0.000 2.057 361 K HA -0.039 4.279 4.320 -0.003 0.000 0.206 361 K C 2.501 179.134 176.600 0.056 0.000 1.050 361 K CA 1.148 57.523 56.287 0.148 0.000 0.935 361 K CB -0.184 32.425 32.500 0.183 0.000 0.715 361 K HN 0.323 nan 8.250 nan 0.000 0.439 362 Q N 1.378 121.190 119.800 0.021 0.000 2.119 362 Q HA -0.163 4.175 4.340 -0.003 0.000 0.201 362 Q C 1.184 177.182 176.000 -0.004 0.000 0.972 362 Q CA 1.454 57.262 55.803 0.009 0.000 0.847 362 Q CB 0.235 28.973 28.738 0.000 0.000 0.903 362 Q HN 0.439 nan 8.270 nan 0.000 0.433 363 E N -1.530 118.653 120.200 -0.028 0.000 2.359 363 E HA 0.150 4.498 4.350 -0.003 0.000 0.187 363 E C 0.647 177.231 176.600 -0.026 0.000 1.081 363 E CA 0.403 56.784 56.400 -0.031 0.000 0.929 363 E CB 0.279 29.951 29.700 -0.046 0.000 1.086 363 E HN 0.431 nan 8.360 nan 0.000 0.462 364 G N 0.428 109.225 108.800 -0.006 0.000 2.157 364 G HA2 -0.328 3.630 3.960 -0.003 0.000 0.248 364 G HA3 -0.328 3.630 3.960 -0.003 0.000 0.248 364 G C 0.411 175.330 174.900 0.031 0.000 0.979 364 G CA -0.086 45.024 45.100 0.017 0.000 0.650 364 G HN 0.698 nan 8.290 nan 0.000 0.529 365 A N -0.060 122.764 122.820 0.007 0.000 2.407 365 A HA 0.603 4.921 4.320 -0.003 0.000 0.248 365 A C 0.644 178.365 177.584 0.228 0.000 1.082 365 A CA 0.625 52.700 52.037 0.063 0.000 0.785 365 A CB 0.431 19.352 19.000 -0.131 0.000 1.020 365 A HN 0.560 nan 8.150 nan 0.000 0.489 366 K N 2.253 122.808 120.400 0.258 0.000 2.267 366 K HA 0.306 4.624 4.320 -0.003 0.000 0.282 366 K C -0.862 175.882 176.600 0.241 0.000 1.078 366 K CA -0.549 55.870 56.287 0.221 0.000 0.903 366 K CB 0.256 32.847 32.500 0.152 0.000 1.111 366 K HN 0.564 nan 8.250 nan 0.000 0.475 367 L N 6.608 127.931 121.223 0.168 0.000 2.530 367 L HA 0.046 4.384 4.340 -0.003 0.000 0.273 367 L C 0.395 177.223 176.870 -0.070 0.000 1.141 367 L CA 0.614 55.406 54.840 -0.079 0.000 0.905 367 L CB 0.288 42.310 42.059 -0.062 0.000 1.202 367 L HN 0.815 nan 8.230 nan 0.000 0.473 368 L N 4.552 125.709 121.223 -0.111 0.000 2.408 368 L HA 0.179 4.517 4.340 -0.003 0.000 0.215 368 L C 0.534 177.364 176.870 -0.067 0.000 1.081 368 L CA 0.337 55.147 54.840 -0.051 0.000 0.840 368 L CB -0.015 42.033 42.059 -0.018 0.000 1.002 368 L HN 0.828 nan 8.230 nan 0.000 0.468 369 C N -3.502 115.732 119.300 -0.110 0.000 3.275 369 C HA 0.737 5.195 4.460 -0.003 0.000 0.340 369 C C 0.743 175.668 174.990 -0.108 0.000 1.366 369 C CA -0.566 58.401 59.018 -0.086 0.000 1.227 369 C CB 0.824 28.527 27.740 -0.061 0.000 1.512 369 C HN 0.607 nan 8.230 nan 0.000 0.461 370 G N 0.562 109.320 108.800 -0.069 0.000 2.566 370 G HA2 0.333 4.291 3.960 -0.003 0.000 0.280 370 G HA3 0.333 4.291 3.960 -0.003 0.000 0.280 370 G C 1.316 176.177 174.900 -0.065 0.000 1.225 370 G CA 2.292 47.361 45.100 -0.050 0.000 0.966 370 G HN 3.350 nan 8.290 nan 0.000 0.560 371 G N -2.003 106.765 108.800 -0.053 0.000 2.159 371 G HA2 0.428 4.386 3.960 -0.003 0.000 0.227 371 G HA3 0.428 4.386 3.960 -0.003 0.000 0.227 371 G C 1.335 176.238 174.900 0.004 0.000 0.986 371 G CA 0.984 46.060 45.100 -0.040 0.000 0.651 371 G HN 2.532 nan 8.290 nan 0.000 0.523 372 G N -1.020 107.789 108.800 0.014 0.000 2.798 372 G HA2 0.706 4.664 3.960 -0.003 0.000 0.286 372 G HA3 0.706 4.664 3.960 -0.003 0.000 0.286 372 G C -0.178 174.757 174.900 0.057 0.000 1.389 372 G CA -0.916 44.199 45.100 0.026 0.000 0.894 372 G HN 0.601 nan 8.290 nan 0.000 0.488 373 I N 0.735 121.355 120.570 0.083 0.000 2.692 373 I HA 0.275 4.443 4.170 -0.003 0.000 0.284 373 I C 1.330 177.542 176.117 0.159 0.000 1.159 373 I CA 0.036 61.446 61.300 0.183 0.000 1.423 373 I CB 1.672 39.826 38.000 0.257 0.000 1.380 373 I HN 0.547 nan 8.210 nan 0.000 0.580 374 A N 4.683 127.626 122.820 0.205 0.000 2.390 374 A HA 0.732 5.050 4.320 -0.003 0.000 0.232 374 A C 0.565 178.181 177.584 0.054 0.000 1.233 374 A CA 0.402 52.510 52.037 0.118 0.000 0.907 374 A CB 0.188 19.262 19.000 0.122 0.000 0.967 374 A HN 0.803 nan 8.150 nan 0.000 0.512 375 A N -0.230 122.657 122.820 0.112 0.000 2.612 375 A HA 0.530 4.848 4.320 -0.003 0.000 0.293 375 A C -0.277 177.356 177.584 0.081 0.000 1.075 375 A CA 0.190 52.242 52.037 0.026 0.000 0.680 375 A CB 0.377 19.311 19.000 -0.110 0.000 1.279 375 A HN 0.206 nan 8.150 nan 0.000 0.411 376 D N -0.333 120.084 120.400 0.028 0.000 2.350 376 D HA 0.179 4.817 4.640 -0.003 0.000 0.213 376 D C 0.532 176.833 176.300 0.001 0.000 1.031 376 D CA 0.420 54.438 54.000 0.031 0.000 0.861 376 D CB 0.288 41.097 40.800 0.014 0.000 0.926 376 D HN 0.502 nan 8.370 nan 0.000 0.520 377 R N -0.383 120.111 120.500 -0.010 0.000 2.673 377 R HA 0.527 4.865 4.340 -0.003 0.000 0.281 377 R C -0.183 176.076 176.300 -0.069 0.000 0.991 377 R CA 0.012 56.069 56.100 -0.072 0.000 0.896 377 R CB 1.545 31.809 30.300 -0.060 0.000 1.201 377 R HN 0.141 nan 8.270 nan 0.000 0.457 378 G N 1.755 110.339 108.800 -0.359 0.000 2.757 378 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.638 378 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.638 378 G C -1.106 173.254 174.900 -0.900 0.000 1.344 378 G CA -0.278 44.431 45.100 -0.651 0.000 0.855 378 G HN 0.595 nan 8.290 nan 0.000 0.537 379 Y N -0.194 119.691 120.300 -0.692 0.000 2.783 379 Y HA 0.547 5.095 4.550 -0.003 0.000 0.382 379 Y C 0.546 176.203 175.900 -0.406 0.000 1.076 379 Y CA -0.738 56.844 58.100 -0.863 0.000 1.530 379 Y CB 0.123 38.191 38.460 -0.652 0.000 1.546 379 Y HN 0.340 nan 8.280 nan 0.000 0.537 380 F N 1.682 121.677 119.950 0.076 0.000 2.408 380 F HA 0.523 5.048 4.527 -0.003 0.000 0.344 380 F C 0.141 176.123 175.800 0.302 0.000 1.112 380 F CA -0.800 57.297 58.000 0.161 0.000 1.096 380 F CB 0.869 39.899 39.000 0.050 0.000 1.129 380 F HN 0.038 nan 8.300 nan 0.000 0.486 381 I N 2.658 123.462 120.570 0.390 0.000 2.509 381 I HA 0.242 4.410 4.170 -0.003 0.000 0.293 381 I C -0.566 175.666 176.117 0.192 0.000 1.020 381 I CA -1.015 60.445 61.300 0.267 0.000 1.088 381 I CB 1.984 40.100 38.000 0.193 0.000 1.267 381 I HN 0.520 nan 8.210 nan 0.000 0.430 382 Q N 5.987 125.867 119.800 0.133 0.000 2.330 382 Q HA 0.156 4.494 4.340 -0.003 0.000 0.279 382 Q C -2.287 173.769 176.000 0.094 0.000 1.024 382 Q CA -1.541 54.311 55.803 0.082 0.000 0.900 382 Q CB -0.002 28.761 28.738 0.042 0.000 1.221 382 Q HN 0.249 nan 8.270 nan 0.000 0.396 383 P HA -0.064 nan 4.420 nan 0.000 0.261 383 P C -1.049 176.333 177.300 0.136 0.000 1.183 383 P CA 0.542 63.700 63.100 0.097 0.000 0.761 383 P CB 0.571 32.094 31.700 -0.294 0.000 0.785 384 T N 2.824 117.547 114.554 0.282 0.000 2.824 384 T HA 0.464 4.812 4.350 -0.003 0.000 0.282 384 T C -0.536 174.201 174.700 0.061 0.000 0.993 384 T CA -0.440 61.696 62.100 0.059 0.000 0.967 384 T CB 1.076 69.923 68.868 -0.035 0.000 0.960 384 T HN -0.045 nan 8.240 nan 0.000 0.441 385 V N 3.883 123.740 119.914 -0.095 0.000 2.483 385 V HA 0.504 4.622 4.120 -0.003 0.000 0.297 385 V C -1.006 174.973 176.094 -0.193 0.000 1.027 385 V CA -0.896 61.381 62.300 -0.038 0.000 0.855 385 V CB 1.052 32.911 31.823 0.061 0.000 0.995 385 V HN 0.834 nan 8.190 nan 0.000 0.424 386 F N 2.650 122.632 119.950 0.054 0.000 2.415 386 F HA 0.753 5.278 4.527 -0.003 0.000 0.348 386 F C 0.996 176.831 175.800 0.059 0.000 1.119 386 F CA -0.163 57.866 58.000 0.048 0.000 1.069 386 F CB 1.906 40.923 39.000 0.030 0.000 1.124 386 F HN 0.593 nan 8.300 nan 0.000 0.472 387 G N 0.723 109.681 108.800 0.262 0.000 2.552 387 G HA2 0.370 4.328 3.960 -0.003 0.000 0.324 387 G HA3 0.370 4.328 3.960 -0.003 0.000 0.324 387 G C -0.601 174.440 174.900 0.236 0.000 1.217 387 G CA -0.672 44.575 45.100 0.245 0.000 0.989 387 G HN 0.663 nan 8.290 nan 0.000 0.490 388 D N -1.221 119.334 120.400 0.259 0.000 2.751 388 D HA -0.162 4.476 4.640 -0.003 0.000 0.233 388 D C 0.584 176.930 176.300 0.076 0.000 1.149 388 D CA 0.654 54.727 54.000 0.122 0.000 0.682 388 D CB -1.220 39.635 40.800 0.091 0.000 1.068 388 D HN 0.209 nan 8.370 nan 0.000 0.429 389 V N 0.883 120.840 119.914 0.073 0.000 2.614 389 V HA 0.076 4.194 4.120 -0.003 0.000 0.291 389 V C 0.843 176.930 176.094 -0.012 0.000 1.049 389 V CA 0.063 62.370 62.300 0.011 0.000 1.038 389 V CB 1.695 33.507 31.823 -0.018 0.000 0.980 389 V HN 0.034 nan 8.190 nan 0.000 0.481 390 Q N 2.126 121.917 119.800 -0.014 0.000 2.309 390 Q HA 0.318 4.656 4.340 -0.003 0.000 0.264 390 Q C 0.277 176.282 176.000 0.009 0.000 1.008 390 Q CA -0.754 55.052 55.803 0.005 0.000 0.853 390 Q CB 1.753 30.496 28.738 0.009 0.000 1.314 390 Q HN 0.660 nan 8.270 nan 0.000 0.448 391 D N 1.579 122.005 120.400 0.044 0.000 2.228 391 D HA -0.142 4.496 4.640 -0.003 0.000 0.203 391 D C 1.514 177.839 176.300 0.041 0.000 0.988 391 D CA 1.650 55.688 54.000 0.064 0.000 0.864 391 D CB 0.022 40.884 40.800 0.104 0.000 0.928 391 D HN 0.829 nan 8.370 nan 0.000 0.469 392 G N -0.489 108.327 108.800 0.027 0.000 2.551 392 G HA2 -0.004 3.954 3.960 -0.003 0.000 0.216 392 G HA3 -0.004 3.954 3.960 -0.003 0.000 0.216 392 G C 0.740 175.645 174.900 0.009 0.000 1.137 392 G CA -0.241 44.870 45.100 0.019 0.000 0.798 392 G HN 0.168 nan 8.290 nan 0.000 0.536 393 M N 0.912 120.508 119.600 -0.006 0.000 2.252 393 M HA 0.107 4.585 4.480 -0.003 0.000 0.333 393 M C 1.914 178.207 176.300 -0.012 0.000 1.111 393 M CA -0.019 55.267 55.300 -0.024 0.000 1.140 393 M CB 0.806 33.370 32.600 -0.060 0.000 1.538 393 M HN -0.050 nan 8.290 nan 0.000 0.448 394 T N 2.663 117.216 114.554 -0.001 0.000 2.665 394 T HA -0.158 4.190 4.350 -0.003 0.000 0.268 394 T C 1.521 176.237 174.700 0.028 0.000 1.035 394 T CA 1.952 64.078 62.100 0.043 0.000 1.151 394 T CB -0.497 68.420 68.868 0.082 0.000 0.862 394 T HN 0.770 nan 8.240 nan 0.000 0.438 395 I N -0.331 120.216 120.570 -0.038 0.000 2.916 395 I HA 0.153 4.321 4.170 -0.003 0.000 0.267 395 I C 2.222 178.277 176.117 -0.103 0.000 1.263 395 I CA 0.983 62.218 61.300 -0.107 0.000 1.471 395 I CB -0.398 37.469 38.000 -0.221 0.000 1.089 395 I HN 0.090 nan 8.210 nan 0.000 0.468 396 A N 0.999 123.780 122.820 -0.064 0.000 2.308 396 A HA 0.202 4.520 4.320 -0.003 0.000 0.217 396 A C 2.055 179.646 177.584 0.011 0.000 1.216 396 A CA 0.097 52.109 52.037 -0.042 0.000 0.864 396 A CB -0.087 18.889 19.000 -0.041 0.000 0.902 396 A HN 0.479 nan 8.150 nan 0.000 0.499 397 K N -0.440 119.977 120.400 0.027 0.000 2.443 397 K HA 0.167 4.485 4.320 -0.003 0.000 0.200 397 K C -0.207 176.470 176.600 0.129 0.000 1.278 397 K CA 0.155 56.492 56.287 0.083 0.000 0.925 397 K CB 0.702 33.243 32.500 0.069 0.000 1.225 397 K HN 0.376 nan 8.250 nan 0.000 0.514 398 E N 2.225 122.466 120.200 0.068 0.000 2.216 398 E HA 0.093 4.441 4.350 -0.003 0.000 0.279 398 E C -0.991 175.545 176.600 -0.107 0.000 0.997 398 E CA -0.340 56.102 56.400 0.069 0.000 0.817 398 E CB 1.721 31.499 29.700 0.131 0.000 1.096 398 E HN 0.075 nan 8.360 nan 0.000 0.393 399 E N 3.269 123.436 120.200 -0.054 0.000 2.406 399 E HA -0.046 4.302 4.350 -0.003 0.000 0.258 399 E C 0.265 176.714 176.600 -0.251 0.000 1.043 399 E CA 0.080 56.395 56.400 -0.142 0.000 0.929 399 E CB 0.374 30.001 29.700 -0.121 0.000 0.969 399 E HN 0.538 nan 8.360 nan 0.000 0.462 400 I N 4.546 124.934 120.570 -0.304 0.000 2.703 400 I HA -0.019 4.149 4.170 -0.003 0.000 0.259 400 I C 0.685 176.852 176.117 0.084 0.000 1.151 400 I CA 0.076 61.154 61.300 -0.371 0.000 1.470 400 I CB 0.044 37.830 38.000 -0.357 0.000 1.112 400 I HN 0.744 nan 8.210 nan 0.000 0.437 401 F N 1.629 121.517 119.950 -0.102 0.000 3.071 401 F HA -0.224 4.301 4.527 -0.003 0.000 0.295 401 F C 0.450 176.262 175.800 0.019 0.000 0.919 401 F CA 0.076 58.064 58.000 -0.020 0.000 1.050 401 F CB -1.011 38.021 39.000 0.053 0.000 1.040 401 F HN 0.222 nan 8.300 nan 0.000 0.692 402 G N -0.227 108.562 108.800 -0.018 0.000 2.721 402 G HA2 0.610 4.568 3.960 -0.003 0.000 0.296 402 G HA3 0.610 4.568 3.960 -0.003 0.000 0.296 402 G C -3.154 171.692 174.900 -0.090 0.000 1.383 402 G CA -0.840 44.247 45.100 -0.021 0.000 0.788 402 G HN -0.224 nan 8.290 nan 0.000 0.500 403 P HA 0.353 nan 4.420 nan 0.000 0.220 403 P C -0.654 176.655 177.300 0.016 0.000 1.806 403 P CA -0.245 62.880 63.100 0.042 0.000 0.976 403 P CB 0.409 32.325 31.700 0.360 0.000 1.952 404 V N 2.500 122.312 119.914 -0.170 0.000 2.443 404 V HA 0.392 4.510 4.120 -0.003 0.000 0.293 404 V C 0.087 176.086 176.094 -0.159 0.000 1.021 404 V CA -0.634 61.642 62.300 -0.041 0.000 0.848 404 V CB 2.028 33.918 31.823 0.112 0.000 0.998 404 V HN 0.281 nan 8.190 nan 0.000 0.424 405 M N 3.967 123.499 119.600 -0.113 0.000 2.264 405 M HA 0.585 5.063 4.480 -0.003 0.000 0.352 405 M C -0.843 175.497 176.300 0.066 0.000 1.173 405 M CA -0.426 54.803 55.300 -0.119 0.000 1.075 405 M CB 1.561 34.110 32.600 -0.084 0.000 1.621 405 M HN 0.632 nan 8.290 nan 0.000 0.457 406 Q N 4.920 124.724 119.800 0.006 0.000 2.348 406 Q HA 0.566 4.904 4.340 -0.003 0.000 0.265 406 Q C -1.302 174.691 176.000 -0.011 0.000 0.998 406 Q CA 0.042 55.861 55.803 0.027 0.000 0.831 406 Q CB 1.606 30.314 28.738 -0.050 0.000 1.251 406 Q HN 0.663 nan 8.270 nan 0.000 0.456 407 I N 3.984 124.586 120.570 0.053 0.000 2.362 407 I HA 0.421 4.589 4.170 -0.003 0.000 0.289 407 I C -0.835 175.338 176.117 0.093 0.000 0.994 407 I CA -0.895 60.437 61.300 0.053 0.000 1.158 407 I CB 0.841 38.897 38.000 0.094 0.000 1.315 407 I HN 0.324 nan 8.210 nan 0.000 0.451 408 L N 6.239 127.458 121.223 -0.007 0.000 2.319 408 L HA 0.557 4.895 4.340 -0.003 0.000 0.267 408 L C -0.198 176.790 176.870 0.198 0.000 1.011 408 L CA -0.549 54.288 54.840 -0.004 0.000 0.818 408 L CB 1.584 43.436 42.059 -0.344 0.000 1.316 408 L HN 0.457 nan 8.230 nan 0.000 0.432 409 K N 1.477 121.967 120.400 0.149 0.000 2.221 409 K HA 0.701 5.019 4.320 -0.003 0.000 0.258 409 K C -1.525 175.232 176.600 0.261 0.000 0.944 409 K CA -0.494 55.857 56.287 0.107 0.000 0.823 409 K CB 1.387 33.693 32.500 -0.324 0.000 1.113 409 K HN 0.519 nan 8.250 nan 0.000 0.431 410 F N 1.281 121.300 119.950 0.116 0.000 2.629 410 F HA 0.482 5.007 4.527 -0.003 0.000 0.316 410 F C 0.288 176.118 175.800 0.051 0.000 1.081 410 F CA -0.939 57.121 58.000 0.101 0.000 0.954 410 F CB 1.633 40.722 39.000 0.149 0.000 1.337 410 F HN 0.510 nan 8.300 nan 0.000 0.474 411 K N 0.133 120.588 120.400 0.092 0.000 2.216 411 K HA 0.224 4.542 4.320 -0.003 0.000 0.207 411 K C 0.340 176.973 176.600 0.056 0.000 1.041 411 K CA 1.072 57.334 56.287 -0.041 0.000 0.966 411 K CB 0.151 32.655 32.500 0.007 0.000 0.955 411 K HN 0.909 nan 8.250 nan 0.000 0.468 412 T N -2.286 112.409 114.554 0.234 0.000 2.949 412 T HA 0.276 4.624 4.350 -0.003 0.000 0.287 412 T C 1.144 176.003 174.700 0.265 0.000 1.034 412 T CA -0.883 61.331 62.100 0.190 0.000 1.018 412 T CB 1.300 70.217 68.868 0.081 0.000 1.135 412 T HN 0.171 nan 8.240 nan 0.000 0.532 413 I N 0.284 120.921 120.570 0.112 0.000 2.439 413 I HA -0.069 4.099 4.170 -0.003 0.000 0.251 413 I C 2.088 178.178 176.117 -0.045 0.000 1.139 413 I CA 1.374 62.673 61.300 -0.002 0.000 1.438 413 I CB -0.032 37.865 38.000 -0.171 0.000 1.085 413 I HN 0.749 nan 8.210 nan 0.000 0.427 414 E N 0.672 120.860 120.200 -0.019 0.000 2.072 414 E HA -0.273 4.075 4.350 -0.003 0.000 0.191 414 E C 1.932 178.536 176.600 0.008 0.000 0.985 414 E CA 1.294 57.714 56.400 0.034 0.000 0.801 414 E CB -0.277 29.447 29.700 0.040 0.000 0.750 414 E HN 0.491 nan 8.360 nan 0.000 0.452 415 E N 0.628 120.837 120.200 0.015 0.000 2.058 415 E HA -0.212 4.136 4.350 -0.003 0.000 0.194 415 E C 2.074 178.611 176.600 -0.105 0.000 0.997 415 E CA 1.381 57.784 56.400 0.005 0.000 0.801 415 E CB -0.077 29.672 29.700 0.083 0.000 0.746 415 E HN 0.180 nan 8.360 nan 0.000 0.450 416 V N 0.300 120.077 119.914 -0.228 0.000 2.453 416 V HA -0.178 3.940 4.120 -0.003 0.000 0.247 416 V C 2.402 178.198 176.094 -0.496 0.000 1.048 416 V CA 1.315 63.251 62.300 -0.606 0.000 1.049 416 V CB 0.073 31.168 31.823 -1.215 0.000 0.672 416 V HN 0.236 nan 8.190 nan 0.000 0.457 417 V N 0.828 120.588 119.914 -0.257 0.000 2.282 417 V HA -0.232 3.886 4.120 -0.003 0.000 0.249 417 V C 2.649 178.653 176.094 -0.150 0.000 1.057 417 V CA 2.372 64.580 62.300 -0.153 0.000 1.032 417 V CB -1.467 30.361 31.823 0.008 0.000 0.645 417 V HN 0.640 nan 8.190 nan 0.000 0.447 418 G N -0.463 108.269 108.800 -0.113 0.000 2.421 418 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.216 418 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.216 418 G C 1.728 176.570 174.900 -0.096 0.000 1.171 418 G CA 0.712 45.765 45.100 -0.078 0.000 0.775 418 G HN 0.456 nan 8.290 nan 0.000 0.543 419 R N 0.519 120.928 120.500 -0.152 0.000 2.092 419 R HA 0.092 4.430 4.340 -0.003 0.000 0.231 419 R C 2.987 179.198 176.300 -0.149 0.000 1.119 419 R CA 1.045 57.076 56.100 -0.115 0.000 0.970 419 R CB -0.331 29.906 30.300 -0.104 0.000 0.864 419 R HN 0.347 nan 8.270 nan 0.000 0.440 420 A N 1.549 124.150 122.820 -0.366 0.000 1.898 420 A HA -0.136 4.182 4.320 -0.003 0.000 0.216 420 A C 1.634 179.174 177.584 -0.074 0.000 1.181 420 A CA 1.372 53.251 52.037 -0.262 0.000 0.620 420 A CB -0.292 18.489 19.000 -0.365 0.000 0.819 420 A HN 0.212 nan 8.150 nan 0.000 0.442 421 N N 0.286 118.934 118.700 -0.086 0.000 2.467 421 N HA -0.055 4.683 4.740 -0.003 0.000 0.184 421 N C 0.334 175.841 175.510 -0.006 0.000 1.106 421 N CA 0.296 53.322 53.050 -0.040 0.000 0.892 421 N CB -0.403 38.053 38.487 -0.052 0.000 0.969 421 N HN 0.390 nan 8.380 nan 0.000 0.454 422 N N 0.972 119.673 118.700 0.002 0.000 3.178 422 N HA 0.024 4.763 4.740 -0.003 0.000 0.300 422 N C -1.264 174.274 175.510 0.046 0.000 1.242 422 N CA 0.136 53.199 53.050 0.021 0.000 1.192 422 N CB -0.278 38.223 38.487 0.024 0.000 1.463 422 N HN -0.105 nan 8.380 nan 0.000 0.539 423 S N -0.681 115.046 115.700 0.044 0.000 2.550 423 S HA 0.322 4.790 4.470 -0.003 0.000 0.270 423 S C 0.858 175.469 174.600 0.018 0.000 1.145 423 S CA -0.505 57.733 58.200 0.063 0.000 0.852 423 S CB 0.622 63.903 63.200 0.135 0.000 1.119 423 S HN 0.402 nan 8.310 nan 0.000 0.465 424 T N 0.426 114.946 114.554 -0.057 0.000 3.100 424 T HA 0.283 4.631 4.350 -0.003 0.000 0.253 424 T C 0.475 175.091 174.700 -0.140 0.000 1.118 424 T CA 0.380 62.402 62.100 -0.130 0.000 1.058 424 T CB -0.476 68.261 68.868 -0.218 0.000 0.953 424 T HN 0.534 nan 8.240 nan 0.000 0.515 425 Y N 0.578 120.895 120.300 0.027 0.000 2.392 425 Y HA 0.564 5.112 4.550 -0.003 0.000 0.323 425 Y C 1.409 177.323 175.900 0.023 0.000 1.291 425 Y CA -0.559 57.559 58.100 0.030 0.000 1.345 425 Y CB 1.444 39.927 38.460 0.037 0.000 1.320 425 Y HN 0.141 nan 8.280 nan 0.000 0.518 426 G N 0.735 109.662 108.800 0.211 0.000 5.473 426 G HA2 0.034 3.992 3.960 -0.003 0.000 0.206 426 G HA3 0.034 3.992 3.960 -0.003 0.000 0.206 426 G C -0.163 174.717 174.900 -0.033 0.000 0.904 426 G CA -0.296 44.843 45.100 0.065 0.000 0.697 426 G HN 0.516 nan 8.290 nan 0.000 0.279 427 L N 0.694 121.903 121.223 -0.024 0.000 2.049 427 L HA 0.760 5.098 4.340 -0.003 0.000 0.203 427 L C 1.156 177.862 176.870 -0.274 0.000 1.074 427 L CA 2.398 57.160 54.840 -0.129 0.000 0.749 427 L CB -0.135 41.916 42.059 -0.014 0.000 0.907 427 L HN 0.508 nan 8.230 nan 0.000 0.439 428 A N -2.138 120.583 122.820 -0.164 0.000 2.567 428 A HA 0.906 5.224 4.320 -0.003 0.000 0.289 428 A C -1.443 176.061 177.584 -0.133 0.000 1.177 428 A CA -0.105 51.766 52.037 -0.277 0.000 0.694 428 A CB 0.937 19.800 19.000 -0.229 0.000 1.292 428 A HN 0.583 nan 8.150 nan 0.000 0.425 429 A N -1.327 121.387 122.820 -0.176 0.000 2.586 429 A HA 0.960 5.278 4.320 -0.003 0.000 0.291 429 A C -0.695 176.948 177.584 0.100 0.000 1.062 429 A CA 0.127 52.184 52.037 0.032 0.000 0.666 429 A CB 0.573 19.542 19.000 -0.052 0.000 1.281 429 A HN 2.648 nan 8.150 nan 0.000 0.421 430 A N -0.205 122.802 122.820 0.311 0.000 2.556 430 A HA 0.832 5.150 4.320 -0.003 0.000 0.294 430 A C -1.454 176.324 177.584 0.324 0.000 1.091 430 A CA -0.550 51.714 52.037 0.378 0.000 0.704 430 A CB 1.692 21.142 19.000 0.750 0.000 1.300 430 A HN 1.768 nan 8.150 nan 0.000 0.406 431 V N 1.113 121.163 119.914 0.226 0.000 2.569 431 V HA 0.507 4.625 4.120 -0.003 0.000 0.301 431 V C -1.604 174.567 176.094 0.129 0.000 1.044 431 V CA -0.218 62.207 62.300 0.208 0.000 0.874 431 V CB 1.307 33.193 31.823 0.103 0.000 1.002 431 V HN 0.699 nan 8.190 nan 0.000 0.424 432 F N 2.856 122.924 119.950 0.197 0.000 2.402 432 F HA 0.782 5.307 4.527 -0.003 0.000 0.355 432 F C 0.389 176.300 175.800 0.184 0.000 1.123 432 F CA -0.220 57.909 58.000 0.215 0.000 1.021 432 F CB 2.048 41.189 39.000 0.235 0.000 1.160 432 F HN 0.503 nan 8.300 nan 0.000 0.451 433 T N 2.154 116.864 114.554 0.261 0.000 2.893 433 T HA 0.255 4.603 4.350 -0.003 0.000 0.337 433 T C 0.054 174.838 174.700 0.140 0.000 1.587 433 T CA -0.720 61.495 62.100 0.193 0.000 1.066 433 T CB 1.364 70.321 68.868 0.149 0.000 1.414 433 T HN 0.659 nan 8.240 nan 0.000 0.488 434 K N 0.905 121.376 120.400 0.117 0.000 2.361 434 K HA 0.158 4.476 4.320 -0.003 0.000 0.194 434 K C -0.198 176.439 176.600 0.061 0.000 1.032 434 K CA -0.061 56.276 56.287 0.083 0.000 1.048 434 K CB 0.232 32.778 32.500 0.077 0.000 0.842 434 K HN 0.480 nan 8.250 nan 0.000 0.526 435 D N 1.156 121.594 120.400 0.065 0.000 2.295 435 D HA 0.019 4.657 4.640 -0.003 0.000 0.248 435 D C 0.876 177.205 176.300 0.048 0.000 1.154 435 D CA -0.253 53.777 54.000 0.050 0.000 0.857 435 D CB 1.037 41.865 40.800 0.047 0.000 1.117 435 D HN -0.172 nan 8.370 nan 0.000 0.468 436 L N 4.226 125.473 121.223 0.039 0.000 1.971 436 L HA -0.189 4.149 4.340 -0.003 0.000 0.215 436 L C 1.316 178.214 176.870 0.047 0.000 1.072 436 L CA 2.013 56.876 54.840 0.038 0.000 0.758 436 L CB -0.480 41.597 42.059 0.030 0.000 0.889 436 L HN 0.512 nan 8.230 nan 0.000 0.433 437 D N -0.505 119.924 120.400 0.047 0.000 2.149 437 D HA -0.185 4.453 4.640 -0.003 0.000 0.198 437 D C 2.224 178.576 176.300 0.086 0.000 0.990 437 D CA 1.325 55.362 54.000 0.062 0.000 0.839 437 D CB -0.074 40.755 40.800 0.048 0.000 0.948 437 D HN 0.416 nan 8.370 nan 0.000 0.460 438 K N 0.292 120.728 120.400 0.061 0.000 2.097 438 K HA 0.015 4.333 4.320 -0.003 0.000 0.205 438 K C 2.093 178.759 176.600 0.109 0.000 1.050 438 K CA 1.020 57.345 56.287 0.063 0.000 0.938 438 K CB -0.017 32.508 32.500 0.041 0.000 0.718 438 K HN 0.028 nan 8.250 nan 0.000 0.442 439 A N 1.832 124.703 122.820 0.085 0.000 1.898 439 A HA -0.156 4.162 4.320 -0.003 0.000 0.216 439 A C 1.781 179.405 177.584 0.066 0.000 1.181 439 A CA 1.470 53.549 52.037 0.070 0.000 0.620 439 A CB -0.368 18.660 19.000 0.047 0.000 0.819 439 A HN 0.205 nan 8.150 nan 0.000 0.442 440 N N -1.508 117.235 118.700 0.071 0.000 2.216 440 N HA -0.128 4.610 4.740 -0.003 0.000 0.183 440 N C 1.554 177.108 175.510 0.072 0.000 1.017 440 N CA 1.490 54.572 53.050 0.053 0.000 0.861 440 N CB -0.576 37.938 38.487 0.045 0.000 0.986 440 N HN 0.703 nan 8.380 nan 0.000 0.428 441 Y N 1.577 121.872 120.300 -0.009 0.000 2.114 441 Y HA -0.121 4.427 4.550 -0.003 0.000 0.284 441 Y C 2.158 178.042 175.900 -0.028 0.000 1.143 441 Y CA 1.480 59.571 58.100 -0.014 0.000 1.135 441 Y CB -0.304 38.153 38.460 -0.005 0.000 0.980 441 Y HN -0.056 nan 8.280 nan 0.000 0.499 442 L N -0.155 121.234 121.223 0.277 0.000 2.056 442 L HA -0.192 4.146 4.340 -0.003 0.000 0.207 442 L C 2.777 179.639 176.870 -0.013 0.000 1.078 442 L CA 1.416 56.344 54.840 0.146 0.000 0.749 442 L CB -0.797 41.345 42.059 0.138 0.000 0.901 442 L HN 0.367 nan 8.230 nan 0.000 0.433 443 S N -0.667 115.021 115.700 -0.020 0.000 2.382 443 S HA -0.306 4.162 4.470 -0.003 0.000 0.228 443 S C 1.941 176.476 174.600 -0.109 0.000 1.027 443 S CA 1.405 59.561 58.200 -0.073 0.000 0.991 443 S CB -0.452 62.712 63.200 -0.059 0.000 0.823 443 S HN 0.514 nan 8.310 nan 0.000 0.469 444 Q N 1.338 121.073 119.800 -0.109 0.000 2.079 444 Q HA 0.034 4.372 4.340 -0.003 0.000 0.200 444 Q C 2.186 178.088 176.000 -0.163 0.000 0.974 444 Q CA 1.330 57.054 55.803 -0.132 0.000 0.840 444 Q CB -0.508 28.144 28.738 -0.143 0.000 0.898 444 Q HN 0.716 nan 8.270 nan 0.000 0.430 445 A N 0.321 123.011 122.820 -0.218 0.000 2.072 445 A HA 0.140 4.458 4.320 -0.003 0.000 0.216 445 A C 0.821 178.313 177.584 -0.153 0.000 1.156 445 A CA -0.004 51.896 52.037 -0.228 0.000 0.701 445 A CB -0.125 18.660 19.000 -0.358 0.000 0.816 445 A HN 0.353 nan 8.150 nan 0.000 0.458 446 L N 1.018 122.152 121.223 -0.149 0.000 2.410 446 L HA 0.096 4.434 4.340 -0.003 0.000 0.273 446 L C 0.094 176.834 176.870 -0.216 0.000 1.144 446 L CA -0.152 54.593 54.840 -0.160 0.000 0.863 446 L CB 0.773 42.739 42.059 -0.155 0.000 1.140 446 L HN 0.360 nan 8.230 nan 0.000 0.463 447 Q N 3.864 123.553 119.800 -0.186 0.000 2.844 447 Q HA 0.498 4.836 4.340 -0.003 0.000 0.235 447 Q C -0.413 175.308 176.000 -0.465 0.000 1.336 447 Q CA -0.260 55.417 55.803 -0.209 0.000 1.026 447 Q CB 0.702 29.444 28.738 0.006 0.000 1.513 447 Q HN 0.680 nan 8.270 nan 0.000 0.577 448 A N -0.264 122.015 122.820 -0.902 0.000 2.572 448 A HA 0.677 4.995 4.320 -0.003 0.000 0.295 448 A C 0.841 177.761 177.584 -1.106 0.000 1.072 448 A CA -0.399 51.142 52.037 -0.827 0.000 0.691 448 A CB 1.146 19.882 19.000 -0.441 0.000 1.291 448 A HN 0.529 nan 8.150 nan 0.000 0.404 449 G N 0.001 108.374 108.800 -0.711 0.000 2.422 449 G HA2 0.263 4.221 3.960 -0.003 0.000 0.218 449 G HA3 0.263 4.221 3.960 -0.003 0.000 0.218 449 G C 0.535 175.123 174.900 -0.521 0.000 1.146 449 G CA 1.731 46.550 45.100 -0.467 0.000 0.769 449 G HN 0.843 nan 8.290 nan 0.000 0.547 450 T N -0.256 113.914 114.554 -0.640 0.000 2.881 450 T HA 0.520 4.868 4.350 -0.003 0.000 0.290 450 T C -1.070 173.141 174.700 -0.815 0.000 1.000 450 T CA -0.409 61.236 62.100 -0.759 0.000 0.978 450 T CB 2.706 70.974 68.868 -0.999 0.000 0.997 450 T HN -0.086 nan 8.240 nan 0.000 0.443 451 V N 3.879 123.390 119.914 -0.671 0.000 2.378 451 V HA 0.423 4.541 4.120 -0.003 0.000 0.288 451 V C -0.644 175.190 176.094 -0.434 0.000 1.016 451 V CA -1.026 60.983 62.300 -0.485 0.000 0.840 451 V CB 1.119 32.772 31.823 -0.283 0.000 0.994 451 V HN 0.762 nan 8.190 nan 0.000 0.431 452 W N 3.515 124.701 121.300 -0.191 0.000 2.376 452 W HA 0.641 5.299 4.660 -0.003 0.000 0.322 452 W C -0.538 175.888 176.519 -0.154 0.000 1.160 452 W CA -0.706 56.528 57.345 -0.185 0.000 1.218 452 W CB 1.837 31.148 29.460 -0.247 0.000 1.205 452 W HN 0.257 nan 8.180 nan 0.000 0.559 453 V N 4.612 124.564 119.914 0.063 0.000 2.376 453 V HA 0.131 4.249 4.120 -0.003 0.000 0.287 453 V C 0.131 176.120 176.094 -0.175 0.000 1.015 453 V CA -0.926 61.332 62.300 -0.069 0.000 0.834 453 V CB 1.026 32.834 31.823 -0.024 0.000 1.001 453 V HN 0.693 nan 8.190 nan 0.000 0.428 454 N N 1.923 120.284 118.700 -0.564 0.000 2.776 454 N HA -0.171 4.567 4.740 -0.003 0.000 0.250 454 N C -0.208 175.201 175.510 -0.168 0.000 1.112 454 N CA 1.309 53.992 53.050 -0.613 0.000 0.733 454 N CB -1.192 37.281 38.487 -0.024 0.000 1.097 454 N HN 1.015 nan 8.380 nan 0.000 0.558 455 C N -3.880 115.250 119.300 -0.283 0.000 3.314 455 C HA 0.836 5.294 4.460 -0.003 0.000 0.344 455 C C -0.959 174.104 174.990 0.122 0.000 1.461 455 C CA -1.275 57.803 59.018 0.099 0.000 1.249 455 C CB 1.945 29.750 27.740 0.108 0.000 1.632 455 C HN 0.260 nan 8.230 nan 0.000 0.452 456 Y N -0.179 120.000 120.300 -0.202 0.000 2.558 456 Y HA 0.460 5.008 4.550 -0.003 0.000 0.333 456 Y C -0.387 174.936 175.900 -0.962 0.000 1.125 456 Y CA 0.385 58.131 58.100 -0.590 0.000 1.039 456 Y CB 1.355 39.757 38.460 -0.096 0.000 1.331 456 Y HN 1.011 nan 8.280 nan 0.000 0.456 457 D N 1.744 120.915 120.400 -2.048 0.000 2.837 457 D HA -0.139 4.499 4.640 -0.003 0.000 0.230 457 D C -0.901 175.076 176.300 -0.539 0.000 1.152 457 D CA 0.977 54.391 54.000 -0.977 0.000 0.736 457 D CB -1.126 39.473 40.800 -0.336 0.000 1.084 457 D HN 0.161 nan 8.370 nan 0.000 0.429 458 V N 1.446 120.790 119.914 -0.950 0.000 2.338 458 V HA 0.260 4.378 4.120 -0.003 0.000 0.255 458 V C 0.514 176.585 176.094 -0.039 0.000 1.082 458 V CA -0.142 62.014 62.300 -0.241 0.000 0.951 458 V CB -0.232 31.500 31.823 -0.151 0.000 1.102 458 V HN -0.023 nan 8.190 nan 0.000 0.489 459 F N 2.446 122.438 119.950 0.070 0.000 2.458 459 F HA 0.828 5.353 4.527 -0.003 0.000 0.330 459 F C 0.814 176.632 175.800 0.030 0.000 1.082 459 F CA -0.550 57.499 58.000 0.083 0.000 0.995 459 F CB 2.070 41.093 39.000 0.039 0.000 1.170 459 F HN 0.482 nan 8.300 nan 0.000 0.478 460 G N -0.012 108.881 108.800 0.155 0.000 2.682 460 G HA2 0.514 4.472 3.960 -0.003 0.000 0.300 460 G HA3 0.514 4.472 3.960 -0.003 0.000 0.300 460 G C -0.004 174.837 174.900 -0.098 0.000 1.391 460 G CA -0.392 44.725 45.100 0.029 0.000 0.990 460 G HN 0.860 nan 8.290 nan 0.000 0.501 461 A N 0.709 123.405 122.820 -0.207 0.000 2.125 461 A HA -0.033 4.285 4.320 -0.003 0.000 0.219 461 A C 2.060 179.092 177.584 -0.919 0.000 1.156 461 A CA 1.767 53.520 52.037 -0.474 0.000 0.671 461 A CB -0.105 18.635 19.000 -0.432 0.000 0.794 461 A HN 0.572 nan 8.150 nan 0.000 0.459 462 Q N -0.212 119.206 119.800 -0.637 0.000 2.269 462 Q HA 0.150 4.488 4.340 -0.003 0.000 0.201 462 Q C 0.339 176.258 176.000 -0.134 0.000 0.946 462 Q CA 0.732 56.254 55.803 -0.467 0.000 0.877 462 Q CB 0.150 28.797 28.738 -0.153 0.000 0.963 462 Q HN 0.445 nan 8.270 nan 0.000 0.472 463 S N 2.126 117.763 115.700 -0.105 0.000 2.437 463 S HA 0.410 4.878 4.470 -0.003 0.000 0.305 463 S C -2.499 172.089 174.600 -0.020 0.000 1.109 463 S CA -1.415 56.776 58.200 -0.016 0.000 1.099 463 S CB 1.278 64.469 63.200 -0.016 0.000 1.004 463 S HN 0.041 nan 8.310 nan 0.000 0.475 464 P HA 0.286 nan 4.420 nan 0.000 0.272 464 P C -0.999 176.296 177.300 -0.008 0.000 1.223 464 P CA -0.259 62.819 63.100 -0.037 0.000 0.784 464 P CB 0.409 31.978 31.700 -0.219 0.000 0.923 465 F N 0.907 120.767 119.950 -0.149 0.000 2.569 465 F HA 0.679 5.203 4.527 -0.003 0.000 0.312 465 F C -0.284 175.498 175.800 -0.029 0.000 1.109 465 F CA 0.242 58.190 58.000 -0.086 0.000 0.919 465 F CB 2.185 41.205 39.000 0.034 0.000 1.211 465 F HN 0.662 nan 8.300 nan 0.000 0.446 466 G N 2.178 110.592 108.800 -0.645 0.000 2.328 466 G HA2 0.453 4.411 3.960 -0.003 0.000 0.295 466 G HA3 0.453 4.411 3.960 -0.003 0.000 0.295 466 G C -1.470 173.224 174.900 -0.343 0.000 1.413 466 G CA -0.241 44.644 45.100 -0.358 0.000 0.817 466 G HN 0.993 nan 8.290 nan 0.000 0.546 467 G N -1.204 107.514 108.800 -0.137 0.000 2.425 467 G HA2 0.573 4.531 3.960 -0.003 0.000 0.302 467 G HA3 0.573 4.531 3.960 -0.003 0.000 0.302 467 G C -0.966 174.004 174.900 0.116 0.000 1.159 467 G CA -0.348 44.731 45.100 -0.034 0.000 0.865 467 G HN 0.434 nan 8.290 nan 0.000 0.515 468 Y N 0.657 120.890 120.300 -0.111 0.000 2.392 468 Y HA 0.380 4.928 4.550 -0.003 0.000 0.323 468 Y C 1.492 177.368 175.900 -0.039 0.000 1.291 468 Y CA -0.736 57.315 58.100 -0.081 0.000 1.345 468 Y CB 1.122 39.530 38.460 -0.086 0.000 1.320 468 Y HN 0.828 nan 8.280 nan 0.000 0.518 469 K N -0.462 119.989 120.400 0.086 0.000 1.867 469 K HA -0.309 4.009 4.320 -0.003 0.000 0.140 469 K C 0.639 177.255 176.600 0.027 0.000 1.408 469 K CA 1.796 58.107 56.287 0.041 0.000 0.461 469 K CB -1.118 31.419 32.500 0.063 0.000 0.594 469 K HN 0.634 nan 8.250 nan 0.000 0.888 470 M N 0.991 120.599 119.600 0.014 0.000 2.505 470 M HA 0.037 4.515 4.480 -0.003 0.000 0.230 470 M C 0.865 177.229 176.300 0.107 0.000 1.153 470 M CA 0.582 55.883 55.300 0.002 0.000 0.997 470 M CB 0.240 32.774 32.600 -0.111 0.000 1.606 470 M HN 0.295 nan 8.290 nan 0.000 0.481 471 S N 0.598 116.400 115.700 0.170 0.000 2.593 471 S HA 0.341 4.809 4.470 -0.003 0.000 0.217 471 S C 0.914 175.590 174.600 0.128 0.000 0.966 471 S CA 0.405 58.733 58.200 0.213 0.000 0.914 471 S CB 0.168 63.477 63.200 0.182 0.000 0.776 471 S HN 0.769 nan 8.310 nan 0.000 0.523 472 G N 0.814 109.670 108.800 0.094 0.000 2.334 472 G HA2 0.268 4.226 3.960 -0.003 0.000 0.315 472 G HA3 0.268 4.226 3.960 -0.003 0.000 0.315 472 G C -1.050 173.869 174.900 0.031 0.000 1.284 472 G CA -0.426 44.719 45.100 0.075 0.000 0.985 472 G HN 0.784 nan 8.290 nan 0.000 0.504 473 S N -1.247 114.467 115.700 0.023 0.000 2.537 473 S HA 1.001 5.469 4.470 -0.003 0.000 0.270 473 S C 0.314 174.908 174.600 -0.010 0.000 1.142 473 S CA 0.594 58.786 58.200 -0.014 0.000 0.870 473 S CB 1.530 64.715 63.200 -0.025 0.000 1.112 473 S HN 3.118 nan 8.310 nan 0.000 0.466 474 G N 1.685 110.466 108.800 -0.031 0.000 2.746 474 G HA2 0.133 4.091 3.960 -0.003 0.000 0.685 474 G HA3 0.133 4.091 3.960 -0.003 0.000 0.685 474 G C -1.416 173.476 174.900 -0.014 0.000 1.350 474 G CA -1.019 44.068 45.100 -0.021 0.000 0.837 474 G HN 0.815 nan 8.290 nan 0.000 0.564 475 R N 0.421 120.923 120.500 0.003 0.000 2.670 475 R HA 0.641 4.979 4.340 -0.003 0.000 0.289 475 R C 0.043 176.378 176.300 0.059 0.000 0.965 475 R CA -0.743 55.361 56.100 0.006 0.000 0.899 475 R CB 1.851 32.123 30.300 -0.047 0.000 1.173 475 R HN 0.757 nan 8.270 nan 0.000 0.456 476 E N 1.431 121.668 120.200 0.063 0.000 2.232 476 E HA 0.618 4.966 4.350 -0.003 0.000 0.264 476 E C -0.315 176.260 176.600 -0.043 0.000 0.973 476 E CA -0.797 55.623 56.400 0.033 0.000 0.849 476 E CB 1.363 31.083 29.700 0.034 0.000 1.198 476 E HN 0.327 nan 8.360 nan 0.000 0.407 477 L N -0.143 121.063 121.223 -0.030 0.000 0.585 477 L HA -0.248 4.090 4.340 -0.003 0.000 0.356 477 L C 0.602 177.572 176.870 0.165 0.000 0.963 477 L CA 0.678 55.519 54.840 0.000 0.000 1.223 477 L CB -1.450 40.440 42.059 -0.283 0.000 0.011 477 L HN 0.974 nan 8.230 nan 0.000 0.091 478 G N 0.142 108.996 108.800 0.090 0.000 2.752 478 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.234 478 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.234 478 G C 0.404 175.525 174.900 0.368 0.000 1.367 478 G CA 0.901 46.161 45.100 0.266 0.000 0.879 478 G HN 1.169 nan 8.290 nan 0.000 0.563 479 E N -1.029 119.329 120.200 0.263 0.000 2.153 479 E HA -0.141 4.207 4.350 -0.003 0.000 0.194 479 E C 2.114 178.544 176.600 -0.283 0.000 0.988 479 E CA 1.879 58.108 56.400 -0.285 0.000 0.811 479 E CB -0.166 29.404 29.700 -0.217 0.000 0.746 479 E HN 0.625 nan 8.360 nan 0.000 0.466 480 Y N -0.373 119.914 120.300 -0.023 0.000 2.333 480 Y HA -0.066 4.482 4.550 -0.003 0.000 0.290 480 Y C 2.397 178.276 175.900 -0.035 0.000 1.144 480 Y CA 1.039 59.128 58.100 -0.019 0.000 1.228 480 Y CB -0.495 37.971 38.460 0.010 0.000 0.985 480 Y HN 0.155 nan 8.280 nan 0.000 0.542 481 G N -0.336 108.562 108.800 0.164 0.000 2.559 481 G HA2 -0.131 3.827 3.960 -0.003 0.000 0.216 481 G HA3 -0.131 3.827 3.960 -0.003 0.000 0.216 481 G C 1.416 176.334 174.900 0.031 0.000 1.126 481 G CA 0.574 45.754 45.100 0.133 0.000 0.778 481 G HN 0.395 nan 8.290 nan 0.000 0.543 482 L N -0.634 120.484 121.223 -0.175 0.000 2.375 482 L HA 0.066 4.404 4.340 -0.003 0.000 0.215 482 L C 2.880 179.616 176.870 -0.224 0.000 1.108 482 L CA 0.283 54.900 54.840 -0.372 0.000 0.830 482 L CB -0.284 41.099 42.059 -1.127 0.000 0.959 482 L HN 0.209 nan 8.230 nan 0.000 0.457 483 Q N 0.622 120.350 119.800 -0.120 0.000 2.096 483 Q HA -0.187 4.151 4.340 -0.003 0.000 0.204 483 Q C 2.347 178.317 176.000 -0.051 0.000 0.982 483 Q CA 1.749 57.546 55.803 -0.010 0.000 0.850 483 Q CB -0.256 28.502 28.738 0.033 0.000 0.901 483 Q HN 0.561 nan 8.270 nan 0.000 0.422 484 A N -0.503 122.248 122.820 -0.116 0.000 2.209 484 A HA -0.094 4.224 4.320 -0.003 0.000 0.212 484 A C 0.746 178.064 177.584 -0.445 0.000 1.158 484 A CA 0.715 52.580 52.037 -0.287 0.000 0.742 484 A CB -0.205 18.562 19.000 -0.388 0.000 0.790 484 A HN 0.409 nan 8.150 nan 0.000 0.472 485 Y N -0.505 119.758 120.300 -0.061 0.000 2.584 485 Y HA 0.206 4.754 4.550 -0.003 0.000 0.254 485 Y C 0.145 176.038 175.900 -0.012 0.000 1.177 485 Y CA -0.073 57.999 58.100 -0.047 0.000 1.216 485 Y CB 0.664 39.080 38.460 -0.073 0.000 1.172 485 Y HN 0.069 nan 8.280 nan 0.000 0.529 486 T N 0.251 114.849 114.554 0.074 0.000 2.824 486 T HA 0.328 4.676 4.350 -0.003 0.000 0.282 486 T C -0.883 173.823 174.700 0.008 0.000 0.993 486 T CA -0.682 61.461 62.100 0.072 0.000 0.967 486 T CB 1.971 70.888 68.868 0.080 0.000 0.960 486 T HN -0.051 nan 8.240 nan 0.000 0.441 487 E N 2.189 122.411 120.200 0.036 0.000 2.156 487 E HA 0.514 4.862 4.350 -0.003 0.000 0.279 487 E C -1.044 175.561 176.600 0.008 0.000 0.965 487 E CA -0.562 55.848 56.400 0.017 0.000 0.789 487 E CB 0.961 30.692 29.700 0.051 0.000 1.098 487 E HN 0.339 nan 8.360 nan 0.000 0.397 488 V N 5.272 125.171 119.914 -0.026 0.000 2.407 488 V HA 0.340 4.458 4.120 -0.003 0.000 0.278 488 V C -0.037 176.064 176.094 0.011 0.000 1.037 488 V CA -0.607 61.684 62.300 -0.016 0.000 0.900 488 V CB 1.288 33.077 31.823 -0.058 0.000 0.983 488 V HN 0.584 nan 8.190 nan 0.000 0.459 489 K N 3.207 123.630 120.400 0.038 0.000 2.358 489 K HA 0.492 4.810 4.320 -0.003 0.000 0.260 489 K C -0.521 176.054 176.600 -0.042 0.000 0.956 489 K CA -0.355 55.933 56.287 0.002 0.000 0.834 489 K CB 1.423 33.934 32.500 0.019 0.000 1.102 489 K HN 0.699 nan 8.250 nan 0.000 0.431 490 T N 2.958 117.456 114.554 -0.094 0.000 2.817 490 T HA 0.259 4.607 4.350 -0.003 0.000 0.293 490 T C -0.579 173.949 174.700 -0.286 0.000 0.964 490 T CA -0.477 61.515 62.100 -0.180 0.000 1.085 490 T CB 1.120 69.896 68.868 -0.154 0.000 0.921 490 T HN 0.302 nan 8.240 nan 0.000 0.502 491 V N 3.892 123.479 119.914 -0.545 0.000 2.444 491 V HA 0.483 4.601 4.120 -0.003 0.000 0.294 491 V C 0.090 175.785 176.094 -0.664 0.000 1.022 491 V CA -0.717 61.196 62.300 -0.645 0.000 0.850 491 V CB 1.924 33.192 31.823 -0.925 0.000 0.992 491 V HN 0.958 nan 8.190 nan 0.000 0.426 492 T N 4.466 118.799 114.554 -0.368 0.000 2.809 492 T HA 0.601 4.949 4.350 -0.003 0.000 0.284 492 T C -0.567 174.089 174.700 -0.073 0.000 0.992 492 T CA -0.375 61.575 62.100 -0.250 0.000 0.957 492 T CB 1.567 70.281 68.868 -0.257 0.000 0.942 492 T HN 0.337 nan 8.240 nan 0.000 0.439 493 V N 4.033 123.990 119.914 0.071 0.000 2.444 493 V HA 0.432 4.550 4.120 -0.003 0.000 0.294 493 V C 0.344 176.639 176.094 0.335 0.000 1.022 493 V CA -1.173 61.243 62.300 0.193 0.000 0.850 493 V CB 1.778 33.750 31.823 0.250 0.000 0.992 493 V HN 0.769 nan 8.190 nan 0.000 0.426 494 K N 4.076 124.658 120.400 0.303 0.000 2.448 494 K HA 0.368 4.686 4.320 -0.003 0.000 0.278 494 K C -0.449 176.186 176.600 0.059 0.000 1.009 494 K CA -0.047 56.334 56.287 0.158 0.000 0.995 494 K CB 0.860 33.427 32.500 0.111 0.000 0.917 494 K HN 0.670 nan 8.250 nan 0.000 0.481 495 V N 1.813 121.694 119.914 -0.055 0.000 3.001 495 V HA 0.392 4.510 4.120 -0.003 0.000 0.314 495 V C -2.179 173.867 176.094 -0.079 0.000 1.099 495 V CA -1.919 60.366 62.300 -0.025 0.000 0.989 495 V CB 1.385 33.221 31.823 0.022 0.000 1.040 495 V HN 0.673 nan 8.190 nan 0.000 0.434 496 P HA -0.084 nan 4.420 nan 0.000 0.215 496 P C 0.095 177.352 177.300 -0.072 0.000 1.157 496 P CA 1.388 64.455 63.100 -0.056 0.000 0.874 496 P CB 0.140 31.817 31.700 -0.037 0.000 0.790 497 Q N -1.054 118.707 119.800 -0.065 0.000 2.444 497 Q HA 0.127 4.465 4.340 -0.003 0.000 0.239 497 Q C -0.986 174.986 176.000 -0.048 0.000 0.853 497 Q CA -0.721 55.044 55.803 -0.062 0.000 0.856 497 Q CB 0.906 29.616 28.738 -0.046 0.000 1.413 497 Q HN -0.229 nan 8.270 nan 0.000 0.437 498 K N 3.849 124.220 120.400 -0.049 0.000 2.447 498 K HA 0.177 4.495 4.320 -0.003 0.000 0.281 498 K C -1.123 175.472 176.600 -0.008 0.000 1.031 498 K CA 0.508 56.787 56.287 -0.014 0.000 1.019 498 K CB 0.404 32.907 32.500 0.006 0.000 0.918 498 K HN 0.703 nan 8.250 nan 0.000 0.476 499 N N 1.383 120.080 118.700 -0.005 0.000 2.312 499 N HA 0.122 4.860 4.740 -0.003 0.000 0.296 499 N C -0.460 175.053 175.510 0.005 0.000 1.193 499 N CA -0.482 52.565 53.050 -0.004 0.000 0.773 499 N CB 1.694 40.173 38.487 -0.014 0.000 1.435 499 N HN 0.683 nan 8.380 nan 0.000 0.484 500 S N 0.000 115.704 115.700 0.007 0.000 2.498 500 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 500 S CA 0.000 58.206 58.200 0.010 0.000 1.107 500 S CB 0.000 63.205 63.200 0.009 0.000 0.593 500 S HN 0.000 nan 8.310 nan 0.000 0.517