REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1cw3_1_C 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 0.000 177.587 177.584 0.006 0.000 1.274 7 A CA 0.000 52.070 52.037 0.055 0.000 0.836 7 A CB 0.000 19.028 19.000 0.046 0.000 0.831 8 V N 4.343 124.227 119.914 -0.050 0.000 2.415 8 V HA 0.332 4.453 4.120 0.003 0.000 0.267 8 V C -1.440 174.556 176.094 -0.164 0.000 1.042 8 V CA -0.722 61.442 62.300 -0.227 0.000 1.000 8 V CB 0.052 31.794 31.823 -0.135 0.000 1.015 8 V HN 0.800 nan 8.190 nan 0.000 0.478 9 P HA 0.274 nan 4.420 nan 0.000 0.272 9 P C -0.197 177.099 177.300 -0.007 0.000 1.223 9 P CA -0.294 62.754 63.100 -0.087 0.000 0.784 9 P CB 0.656 32.319 31.700 -0.062 0.000 0.923 10 A N 4.106 126.917 122.820 -0.015 0.000 2.522 10 A HA 0.325 4.646 4.320 0.003 0.000 0.256 10 A C -1.576 175.925 177.584 -0.137 0.000 1.086 10 A CA -0.753 51.250 52.037 -0.056 0.000 0.763 10 A CB -1.178 17.789 19.000 -0.055 0.000 1.024 10 A HN 0.445 nan 8.150 nan 0.000 0.502 11 P HA 0.124 nan 4.420 nan 0.000 0.277 11 P C -0.790 176.278 177.300 -0.387 0.000 1.240 11 P CA -0.636 62.118 63.100 -0.576 0.000 0.798 11 P CB 0.734 31.671 31.700 -1.273 0.000 0.979 12 N N 1.869 120.387 118.700 -0.302 0.000 2.469 12 N HA 0.026 4.768 4.740 0.003 0.000 0.239 12 N C 0.870 176.077 175.510 -0.505 0.000 1.053 12 N CA 0.045 52.932 53.050 -0.272 0.000 0.937 12 N CB 0.345 38.770 38.487 -0.103 0.000 1.163 12 N HN 0.251 nan 8.380 nan 0.000 0.509 13 Q N 1.754 121.122 119.800 -0.720 0.000 2.443 13 Q HA -0.100 4.242 4.340 0.003 0.000 0.213 13 Q C -0.212 175.358 176.000 -0.715 0.000 0.982 13 Q CA 1.044 56.107 55.803 -1.233 0.000 0.894 13 Q CB 0.170 28.370 28.738 -0.897 0.000 0.947 13 Q HN 0.666 nan 8.270 nan 0.000 0.480 14 Q N 0.632 120.205 119.800 -0.379 0.000 3.394 14 Q HA 0.229 4.571 4.340 0.003 0.000 0.285 14 Q C -2.468 173.451 176.000 -0.135 0.000 0.866 14 Q CA -1.366 54.316 55.803 -0.203 0.000 0.844 14 Q CB 1.339 29.981 28.738 -0.161 0.000 1.472 14 Q HN 0.112 nan 8.270 nan 0.000 0.401 15 P HA -0.075 nan 4.420 nan 0.000 0.268 15 P C -0.273 176.996 177.300 -0.050 0.000 1.205 15 P CA 0.134 63.230 63.100 -0.007 0.000 0.771 15 P CB 1.099 32.782 31.700 -0.029 0.000 0.858 16 E N 1.410 121.555 120.200 -0.091 0.000 2.390 16 E HA 0.202 4.554 4.350 0.003 0.000 0.261 16 E C -0.807 175.479 176.600 -0.523 0.000 1.076 16 E CA -0.618 55.566 56.400 -0.361 0.000 0.905 16 E CB 0.730 30.104 29.700 -0.543 0.000 0.984 16 E HN 0.153 nan 8.360 nan 0.000 0.427 17 V N 5.408 125.015 119.914 -0.513 0.000 2.370 17 V HA 0.145 4.266 4.120 0.003 0.000 0.283 17 V C -0.060 175.749 176.094 -0.475 0.000 1.023 17 V CA -0.145 61.928 62.300 -0.378 0.000 0.857 17 V CB 0.913 32.619 31.823 -0.195 0.000 0.985 17 V HN 0.695 nan 8.190 nan 0.000 0.443 18 F N 1.826 121.777 119.950 0.002 0.000 2.678 18 F HA 0.219 4.748 4.527 0.002 0.000 0.291 18 F C 0.943 176.622 175.800 -0.202 0.000 1.123 18 F CA -0.064 57.904 58.000 -0.054 0.000 1.395 18 F CB 0.395 39.412 39.000 0.029 0.000 1.121 18 F HN 0.390 nan 8.300 nan 0.000 0.592 19 C N 2.038 121.297 119.300 -0.068 0.000 2.364 19 C HA 0.418 4.880 4.460 0.003 0.000 0.324 19 C C 0.330 175.118 174.990 -0.336 0.000 1.234 19 C CA -0.926 57.800 59.018 -0.487 0.000 1.417 19 C CB 0.423 27.836 27.740 -0.546 0.000 2.101 19 C HN 0.525 nan 8.230 nan 0.000 0.466 20 N N 0.987 119.465 118.700 -0.369 0.000 2.301 20 N HA 0.066 4.807 4.740 0.003 0.000 0.247 20 N C -0.323 175.129 175.510 -0.097 0.000 1.347 20 N CA -0.257 52.679 53.050 -0.189 0.000 0.844 20 N CB 0.146 38.527 38.487 -0.175 0.000 1.332 20 N HN 0.794 nan 8.380 nan 0.000 0.494 21 Q N -0.030 119.754 119.800 -0.026 0.000 2.990 21 Q HA 0.583 4.925 4.340 0.003 0.000 0.255 21 Q C -0.459 175.847 176.000 0.509 0.000 1.040 21 Q CA -0.928 55.023 55.803 0.248 0.000 0.897 21 Q CB 1.788 30.716 28.738 0.317 0.000 1.429 21 Q HN 0.106 nan 8.270 nan 0.000 0.497 22 I N 1.346 122.181 120.570 0.442 0.000 2.342 22 I HA 0.187 4.358 4.170 0.003 0.000 0.291 22 I C -0.852 175.381 176.117 0.193 0.000 1.010 22 I CA -0.296 61.202 61.300 0.330 0.000 1.308 22 I CB 0.522 38.664 38.000 0.237 0.000 1.400 22 I HN 0.376 nan 8.210 nan 0.000 0.488 23 F N 8.467 128.321 119.950 -0.161 0.000 2.375 23 F HA 0.560 5.089 4.527 0.003 0.000 0.362 23 F C -0.372 175.215 175.800 -0.357 0.000 1.129 23 F CA -0.314 57.323 58.000 -0.606 0.000 1.154 23 F CB 0.268 38.817 39.000 -0.751 0.000 1.205 23 F HN 0.197 nan 8.300 nan 0.000 0.513 24 I N 5.507 125.623 120.570 -0.758 0.000 2.569 24 I HA 0.200 4.372 4.170 0.003 0.000 0.290 24 I C -0.255 175.521 176.117 -0.568 0.000 1.088 24 I CA -1.074 59.958 61.300 -0.446 0.000 1.047 24 I CB 1.805 39.791 38.000 -0.024 0.000 1.237 24 I HN 0.456 nan 8.210 nan 0.000 0.421 25 N N 4.511 122.939 118.700 -0.454 0.000 2.721 25 N HA -0.253 4.488 4.740 0.003 0.000 0.249 25 N C 0.129 175.340 175.510 -0.498 0.000 1.072 25 N CA 1.355 54.196 53.050 -0.348 0.000 0.710 25 N CB -1.064 37.326 38.487 -0.161 0.000 0.993 25 N HN 0.952 nan 8.380 nan 0.000 0.547 26 N N -1.982 116.155 118.700 -0.938 0.000 2.800 26 N HA -0.235 4.507 4.740 0.003 0.000 0.250 26 N C -0.844 174.168 175.510 -0.830 0.000 1.078 26 N CA 1.286 53.801 53.050 -0.891 0.000 0.804 26 N CB -0.389 37.954 38.487 -0.240 0.000 1.135 26 N HN 0.611 nan 8.380 nan 0.000 0.565 27 E N -0.950 118.626 120.200 -1.040 0.000 2.320 27 E HA 0.423 4.774 4.350 0.003 0.000 0.264 27 E C -0.993 174.950 176.600 -1.094 0.000 0.923 27 E CA -0.714 55.233 56.400 -0.755 0.000 0.796 27 E CB 1.133 30.587 29.700 -0.410 0.000 1.262 27 E HN 0.118 nan 8.360 nan 0.000 0.428 28 W N 1.429 122.494 121.300 -0.392 0.000 2.390 28 W HA 0.305 4.967 4.660 0.003 0.000 0.312 28 W C -0.008 176.343 176.519 -0.280 0.000 1.123 28 W CA -0.351 56.836 57.345 -0.264 0.000 1.202 28 W CB 0.902 30.351 29.460 -0.018 0.000 1.251 28 W HN 0.351 nan 8.180 nan 0.000 0.511 29 H N 1.392 120.620 119.070 0.262 0.000 2.747 29 H HA 0.295 4.853 4.556 0.002 0.000 0.371 29 H C -0.554 174.873 175.328 0.164 0.000 1.161 29 H CA -0.991 55.149 56.048 0.154 0.000 1.167 29 H CB 1.434 31.237 29.762 0.069 0.000 1.732 29 H HN 0.288 nan 8.280 nan 0.000 0.544 30 D N 0.350 120.901 120.400 0.251 0.000 2.312 30 D HA 0.365 5.006 4.640 0.003 0.000 0.248 30 D C 0.418 176.810 176.300 0.153 0.000 1.086 30 D CA -0.470 53.630 54.000 0.167 0.000 0.948 30 D CB 1.512 42.381 40.800 0.115 0.000 1.162 30 D HN 0.623 nan 8.370 nan 0.000 0.446 31 A N 0.840 123.739 122.820 0.131 0.000 2.483 31 A HA 0.085 4.406 4.320 0.003 0.000 0.238 31 A C 1.557 179.194 177.584 0.090 0.000 1.070 31 A CA -0.404 51.706 52.037 0.120 0.000 0.770 31 A CB 0.290 19.366 19.000 0.126 0.000 1.008 31 A HN 0.425 nan 8.150 nan 0.000 0.497 32 V N 2.187 122.145 119.914 0.073 0.000 2.469 32 V HA -0.255 3.866 4.120 0.003 0.000 0.251 32 V C 2.611 178.735 176.094 0.051 0.000 1.064 32 V CA 2.731 65.060 62.300 0.049 0.000 1.066 32 V CB -0.930 30.916 31.823 0.037 0.000 0.667 32 V HN 1.104 nan 8.190 nan 0.000 0.461 33 S N -1.055 114.683 115.700 0.063 0.000 2.527 33 S HA -0.056 4.416 4.470 0.003 0.000 0.222 33 S C 1.232 175.871 174.600 0.064 0.000 0.985 33 S CA 0.172 58.409 58.200 0.062 0.000 0.921 33 S CB -0.051 63.192 63.200 0.072 0.000 0.772 33 S HN 0.545 nan 8.310 nan 0.000 0.529 34 R N -0.267 120.276 120.500 0.070 0.000 3.922 34 R HA -0.114 4.227 4.340 0.003 0.000 0.447 34 R C -0.608 175.736 176.300 0.072 0.000 1.035 34 R CA 1.166 57.306 56.100 0.067 0.000 1.289 34 R CB -2.372 27.959 30.300 0.052 0.000 1.906 34 R HN 0.553 nan 8.270 nan 0.000 0.540 35 K N 1.427 121.882 120.400 0.091 0.000 2.202 35 K HA 0.298 4.619 4.320 0.003 0.000 0.264 35 K C 0.851 177.526 176.600 0.125 0.000 1.010 35 K CA 0.670 57.023 56.287 0.110 0.000 0.940 35 K CB 0.754 33.335 32.500 0.135 0.000 0.983 35 K HN 0.280 nan 8.250 nan 0.000 0.475 36 T N -1.205 113.423 114.554 0.123 0.000 2.883 36 T HA 0.682 5.033 4.350 0.003 0.000 0.296 36 T C -0.929 173.873 174.700 0.170 0.000 1.117 36 T CA -1.048 61.099 62.100 0.078 0.000 1.006 36 T CB 0.770 69.621 68.868 -0.030 0.000 1.191 36 T HN 0.468 nan 8.240 nan 0.000 0.508 37 F N -0.804 119.172 119.950 0.045 0.000 2.576 37 F HA 0.878 5.406 4.527 0.002 0.000 0.313 37 F C -3.109 172.710 175.800 0.032 0.000 1.078 37 F CA -2.914 55.131 58.000 0.074 0.000 0.921 37 F CB 1.430 40.477 39.000 0.079 0.000 1.232 37 F HN 0.432 nan 8.300 nan 0.000 0.459 38 P HA 0.192 nan 4.420 nan 0.000 0.282 38 P C -0.949 176.426 177.300 0.125 0.000 1.249 38 P CA -0.174 62.954 63.100 0.047 0.000 0.806 38 P CB 1.928 33.675 31.700 0.080 0.000 0.984 39 T N 1.630 116.193 114.554 0.014 0.000 2.786 39 T HA 0.388 4.740 4.350 0.003 0.000 0.283 39 T C -0.533 174.184 174.700 0.027 0.000 0.992 39 T CA -0.518 61.615 62.100 0.056 0.000 0.954 39 T CB 0.222 69.096 68.868 0.010 0.000 0.934 39 T HN 0.071 nan 8.240 nan 0.000 0.440 40 V N 5.531 125.470 119.914 0.042 0.000 2.617 40 V HA 0.405 4.527 4.120 0.003 0.000 0.298 40 V C 0.582 176.685 176.094 0.016 0.000 1.048 40 V CA -1.025 61.296 62.300 0.034 0.000 0.964 40 V CB 1.514 33.380 31.823 0.071 0.000 1.004 40 V HN 0.956 nan 8.190 nan 0.000 0.466 41 N N 5.219 123.921 118.700 0.003 0.000 2.415 41 N HA 0.262 5.004 4.740 0.003 0.000 0.246 41 N C -1.399 174.089 175.510 -0.038 0.000 1.078 41 N CA -1.408 51.633 53.050 -0.015 0.000 0.942 41 N CB 1.332 39.814 38.487 -0.009 0.000 1.140 41 N HN 0.379 nan 8.380 nan 0.000 0.501 42 P HA -0.094 nan 4.420 nan 0.000 0.228 42 P C 0.333 177.447 177.300 -0.311 0.000 1.151 42 P CA 0.956 64.020 63.100 -0.060 0.000 0.770 42 P CB 0.339 32.011 31.700 -0.046 0.000 0.786 43 S N -0.664 114.919 115.700 -0.195 0.000 2.470 43 S HA -0.027 4.444 4.470 0.003 0.000 0.225 43 S C 1.806 176.397 174.600 -0.015 0.000 1.006 43 S CA 1.652 59.807 58.200 -0.076 0.000 0.934 43 S CB -0.556 62.699 63.200 0.091 0.000 0.778 43 S HN 0.444 nan 8.310 nan 0.000 0.517 44 T N -3.194 111.293 114.554 -0.112 0.000 2.958 44 T HA 0.466 4.817 4.350 0.003 0.000 0.256 44 T C 1.525 176.109 174.700 -0.194 0.000 0.983 44 T CA 0.811 62.845 62.100 -0.110 0.000 0.924 44 T CB 0.373 69.211 68.868 -0.051 0.000 1.136 44 T HN 0.474 nan 8.240 nan 0.000 0.506 45 G N 1.193 109.837 108.800 -0.260 0.000 2.184 45 G HA2 -0.251 3.710 3.960 0.003 0.000 0.264 45 G HA3 -0.251 3.710 3.960 0.003 0.000 0.264 45 G C -0.129 174.739 174.900 -0.053 0.000 0.975 45 G CA 0.327 45.300 45.100 -0.211 0.000 0.642 45 G HN 0.692 nan 8.290 nan 0.000 0.536 46 E N -0.313 119.856 120.200 -0.052 0.000 2.349 46 E HA 0.515 4.866 4.350 0.003 0.000 0.265 46 E C 0.659 177.254 176.600 -0.010 0.000 1.064 46 E CA -0.420 55.965 56.400 -0.025 0.000 0.886 46 E CB 1.419 31.100 29.700 -0.031 0.000 1.036 46 E HN 0.148 nan 8.360 nan 0.000 0.413 47 V N 4.824 124.735 119.914 -0.005 0.000 2.555 47 V HA -0.010 4.112 4.120 0.003 0.000 0.286 47 V C 1.211 177.292 176.094 -0.023 0.000 1.044 47 V CA 0.428 62.725 62.300 -0.005 0.000 1.026 47 V CB 0.709 32.531 31.823 -0.002 0.000 0.981 47 V HN 0.689 nan 8.190 nan 0.000 0.480 48 I N 3.621 124.174 120.570 -0.029 0.000 2.270 48 I HA 0.053 4.225 4.170 0.003 0.000 0.239 48 I C 0.992 177.071 176.117 -0.064 0.000 1.080 48 I CA 1.292 62.565 61.300 -0.045 0.000 1.383 48 I CB 0.219 38.192 38.000 -0.044 0.000 1.097 48 I HN 0.853 nan 8.210 nan 0.000 0.420 49 C N -1.642 117.611 119.300 -0.077 0.000 3.284 49 C HA 0.601 5.063 4.460 0.003 0.000 0.348 49 C C -0.852 174.059 174.990 -0.132 0.000 1.448 49 C CA -0.968 57.990 59.018 -0.100 0.000 1.223 49 C CB 1.214 28.884 27.740 -0.117 0.000 1.588 49 C HN 0.268 nan 8.230 nan 0.000 0.451 50 Q N 0.382 120.093 119.800 -0.148 0.000 2.222 50 Q HA 0.819 5.161 4.340 0.003 0.000 0.252 50 Q C -0.803 175.019 176.000 -0.296 0.000 0.926 50 Q CA -0.286 55.397 55.803 -0.200 0.000 0.899 50 Q CB 1.716 30.381 28.738 -0.122 0.000 1.250 50 Q HN 0.785 nan 8.270 nan 0.000 0.441 51 V N 1.749 121.344 119.914 -0.530 0.000 2.735 51 V HA 0.749 4.871 4.120 0.003 0.000 0.310 51 V C -0.626 175.191 176.094 -0.461 0.000 1.061 51 V CA -1.203 60.751 62.300 -0.578 0.000 0.913 51 V CB 1.844 33.118 31.823 -0.914 0.000 1.005 51 V HN 0.948 nan 8.190 nan 0.000 0.428 52 A N 2.276 125.005 122.820 -0.151 0.000 2.546 52 A HA 0.227 4.549 4.320 0.003 0.000 0.243 52 A C 0.354 178.035 177.584 0.161 0.000 1.063 52 A CA 0.213 52.267 52.037 0.028 0.000 0.757 52 A CB -0.094 18.972 19.000 0.110 0.000 0.991 52 A HN 0.901 nan 8.150 nan 0.000 0.503 53 E N 2.789 123.132 120.200 0.239 0.000 1.998 53 E HA 0.363 4.715 4.350 0.003 0.000 0.257 53 E C 0.638 177.366 176.600 0.213 0.000 1.038 53 E CA -0.319 56.289 56.400 0.347 0.000 0.869 53 E CB 0.172 30.107 29.700 0.392 0.000 1.135 53 E HN 0.825 nan 8.360 nan 0.000 0.430 54 G N 3.200 112.110 108.800 0.183 0.000 2.491 54 G HA2 0.043 4.005 3.960 0.003 0.000 0.242 54 G HA3 0.043 4.005 3.960 0.003 0.000 0.242 54 G C -0.289 174.684 174.900 0.122 0.000 1.266 54 G CA -0.168 45.017 45.100 0.141 0.000 0.844 54 G HN 0.559 nan 8.290 nan 0.000 0.571 55 D N -0.274 120.192 120.400 0.111 0.000 2.798 55 D HA 0.182 4.824 4.640 0.003 0.000 0.308 55 D C 1.256 177.607 176.300 0.085 0.000 1.187 55 D CA -0.793 53.267 54.000 0.100 0.000 1.033 55 D CB 1.638 42.496 40.800 0.097 0.000 1.445 55 D HN 0.291 nan 8.370 nan 0.000 0.550 56 K N 0.412 120.853 120.400 0.069 0.000 2.059 56 K HA -0.210 4.111 4.320 0.003 0.000 0.212 56 K C 1.506 178.143 176.600 0.062 0.000 1.050 56 K CA 1.858 58.179 56.287 0.057 0.000 0.927 56 K CB 0.033 32.550 32.500 0.028 0.000 0.714 56 K HN 0.328 nan 8.250 nan 0.000 0.447 57 E N 0.182 120.415 120.200 0.054 0.000 2.153 57 E HA -0.185 4.166 4.350 0.003 0.000 0.194 57 E C 1.690 178.327 176.600 0.061 0.000 0.988 57 E CA 1.242 57.672 56.400 0.050 0.000 0.811 57 E CB -0.042 29.682 29.700 0.040 0.000 0.746 57 E HN 0.491 nan 8.360 nan 0.000 0.466 58 D N 0.481 120.925 120.400 0.074 0.000 2.162 58 D HA -0.084 4.557 4.640 0.003 0.000 0.203 58 D C 2.156 178.508 176.300 0.086 0.000 0.967 58 D CA 0.699 54.748 54.000 0.082 0.000 0.840 58 D CB 0.143 41.003 40.800 0.100 0.000 0.972 58 D HN 0.027 nan 8.370 nan 0.000 0.482 59 V N 1.993 121.966 119.914 0.098 0.000 2.343 59 V HA -0.212 3.910 4.120 0.003 0.000 0.247 59 V C 1.916 178.091 176.094 0.135 0.000 1.051 59 V CA 1.651 64.018 62.300 0.112 0.000 1.036 59 V CB -0.385 31.523 31.823 0.140 0.000 0.654 59 V HN 0.024 nan 8.190 nan 0.000 0.451 60 D N -0.101 120.397 120.400 0.165 0.000 2.123 60 D HA -0.157 4.484 4.640 0.003 0.000 0.196 60 D C 2.273 178.641 176.300 0.114 0.000 0.992 60 D CA 1.202 55.331 54.000 0.216 0.000 0.833 60 D CB -0.178 40.705 40.800 0.138 0.000 0.954 60 D HN 0.394 nan 8.370 nan 0.000 0.455 61 K N 0.293 120.734 120.400 0.068 0.000 2.057 61 K HA -0.032 4.289 4.320 0.003 0.000 0.206 61 K C 2.104 178.714 176.600 0.017 0.000 1.050 61 K CA 1.035 57.340 56.287 0.031 0.000 0.935 61 K CB -0.069 32.441 32.500 0.016 0.000 0.715 61 K HN 0.026 nan 8.250 nan 0.000 0.439 62 A N 0.939 123.773 122.820 0.022 0.000 1.902 62 A HA -0.122 4.200 4.320 0.003 0.000 0.217 62 A C 2.320 179.879 177.584 -0.042 0.000 1.181 62 A CA 1.391 53.424 52.037 -0.006 0.000 0.623 62 A CB -0.600 18.407 19.000 0.011 0.000 0.818 62 A HN 0.081 nan 8.150 nan 0.000 0.443 63 V N 0.084 119.956 119.914 -0.071 0.000 2.427 63 V HA -0.256 3.866 4.120 0.003 0.000 0.248 63 V C 2.428 178.465 176.094 -0.094 0.000 1.051 63 V CA 2.304 64.502 62.300 -0.169 0.000 1.048 63 V CB -0.633 30.902 31.823 -0.479 0.000 0.666 63 V HN 0.544 nan 8.190 nan 0.000 0.456 64 K N 0.190 120.571 120.400 -0.033 0.000 2.097 64 K HA -0.112 4.209 4.320 0.003 0.000 0.206 64 K C 2.299 178.896 176.600 -0.004 0.000 1.049 64 K CA 1.427 57.713 56.287 -0.002 0.000 0.933 64 K CB -0.373 32.139 32.500 0.019 0.000 0.717 64 K HN 0.481 nan 8.250 nan 0.000 0.442 65 A N 1.517 124.327 122.820 -0.018 0.000 1.873 65 A HA -0.094 4.228 4.320 0.003 0.000 0.215 65 A C 2.379 179.952 177.584 -0.018 0.000 1.186 65 A CA 1.786 53.808 52.037 -0.024 0.000 0.616 65 A CB -0.687 18.283 19.000 -0.049 0.000 0.823 65 A HN 0.320 nan 8.150 nan 0.000 0.442 66 A N -0.104 122.697 122.820 -0.032 0.000 1.877 66 A HA -0.147 4.174 4.320 0.003 0.000 0.216 66 A C 2.178 179.786 177.584 0.040 0.000 1.186 66 A CA 2.175 54.199 52.037 -0.021 0.000 0.620 66 A CB -0.476 18.488 19.000 -0.060 0.000 0.822 66 A HN 0.468 nan 8.150 nan 0.000 0.443 67 R N 0.412 120.925 120.500 0.021 0.000 2.091 67 R HA -0.085 4.257 4.340 0.003 0.000 0.238 67 R C 2.082 178.464 176.300 0.137 0.000 1.136 67 R CA 2.137 58.281 56.100 0.073 0.000 0.959 67 R CB -0.975 29.344 30.300 0.032 0.000 0.856 67 R HN 0.395 nan 8.270 nan 0.000 0.437 68 A N 0.299 123.171 122.820 0.087 0.000 1.877 68 A HA -0.017 4.304 4.320 0.003 0.000 0.216 68 A C 2.372 180.026 177.584 0.116 0.000 1.186 68 A CA 1.810 53.898 52.037 0.085 0.000 0.620 68 A CB -1.159 17.869 19.000 0.047 0.000 0.822 68 A HN 0.499 nan 8.150 nan 0.000 0.443 69 A N -2.284 120.607 122.820 0.118 0.000 2.125 69 A HA 0.026 4.348 4.320 0.003 0.000 0.219 69 A C 1.662 179.414 177.584 0.280 0.000 1.156 69 A CA 1.269 53.395 52.037 0.148 0.000 0.671 69 A CB -0.569 18.472 19.000 0.068 0.000 0.794 69 A HN 0.616 nan 8.150 nan 0.000 0.459 70 F N 0.094 120.121 119.950 0.129 0.000 2.693 70 F HA 0.225 4.753 4.527 0.002 0.000 0.303 70 F C 0.604 176.476 175.800 0.121 0.000 1.097 70 F CA -0.335 57.768 58.000 0.172 0.000 1.330 70 F CB 0.222 39.306 39.000 0.141 0.000 1.067 70 F HN 0.082 nan 8.300 nan 0.000 0.565 71 Q N 1.675 121.548 119.800 0.122 0.000 2.332 71 Q HA 0.082 4.424 4.340 0.003 0.000 0.263 71 Q C -0.264 175.711 176.000 -0.041 0.000 0.979 71 Q CA -0.307 55.525 55.803 0.050 0.000 0.885 71 Q CB 1.183 29.960 28.738 0.065 0.000 1.218 71 Q HN 0.240 nan 8.270 nan 0.000 0.405 72 L N 1.658 122.846 121.223 -0.059 0.000 2.578 72 L HA 0.112 4.454 4.340 0.003 0.000 0.279 72 L C 1.266 178.114 176.870 -0.038 0.000 1.227 72 L CA 2.198 56.992 54.840 -0.076 0.000 0.900 72 L CB 0.084 42.116 42.059 -0.046 0.000 1.144 72 L HN 0.934 nan 8.230 nan 0.000 0.496 73 G N 1.920 110.694 108.800 -0.043 0.000 2.175 73 G HA2 -0.273 3.688 3.960 0.003 0.000 0.244 73 G HA3 -0.273 3.688 3.960 0.003 0.000 0.244 73 G C 0.315 175.213 174.900 -0.004 0.000 0.982 73 G CA 0.344 45.432 45.100 -0.020 0.000 0.641 73 G HN 1.100 nan 8.290 nan 0.000 0.527 74 S N 0.355 116.058 115.700 0.005 0.000 2.614 74 S HA 0.615 5.087 4.470 0.003 0.000 0.265 74 S C -0.672 173.968 174.600 0.067 0.000 1.303 74 S CA -0.443 57.785 58.200 0.046 0.000 1.000 74 S CB 2.060 65.307 63.200 0.080 0.000 0.935 74 S HN -0.015 nan 8.310 nan 0.000 0.551 75 P HA -0.142 nan 4.420 nan 0.000 0.216 75 P C 1.216 178.633 177.300 0.196 0.000 1.154 75 P CA 1.362 64.533 63.100 0.118 0.000 0.865 75 P CB -0.090 31.688 31.700 0.130 0.000 0.789 76 W N -0.111 121.206 121.300 0.029 0.000 2.418 76 W HA -0.119 4.542 4.660 0.002 0.000 0.292 76 W C 1.737 178.263 176.519 0.012 0.000 1.213 76 W CA 0.649 58.027 57.345 0.056 0.000 1.283 76 W CB -0.109 29.412 29.460 0.102 0.000 1.119 76 W HN -0.164 nan 8.180 nan 0.000 0.542 77 R N 0.393 120.883 120.500 -0.017 0.000 2.115 77 R HA -0.037 4.305 4.340 0.003 0.000 0.226 77 R C 2.057 178.259 176.300 -0.163 0.000 1.100 77 R CA 0.931 56.913 56.100 -0.195 0.000 0.980 77 R CB -0.589 29.587 30.300 -0.207 0.000 0.875 77 R HN 0.314 nan 8.270 nan 0.000 0.445 78 R N -0.402 120.042 120.500 -0.093 0.000 2.210 78 R HA 0.175 4.516 4.340 0.003 0.000 0.203 78 R C 1.116 177.361 176.300 -0.092 0.000 1.010 78 R CA -0.196 55.857 56.100 -0.078 0.000 1.008 78 R CB 0.027 30.300 30.300 -0.044 0.000 0.923 78 R HN 0.100 nan 8.270 nan 0.000 0.469 79 M N 2.166 121.703 119.600 -0.106 0.000 2.245 79 M HA -0.071 4.411 4.480 0.003 0.000 0.335 79 M C -0.689 175.542 176.300 -0.115 0.000 1.155 79 M CA 0.548 55.784 55.300 -0.107 0.000 1.055 79 M CB 0.507 33.056 32.600 -0.085 0.000 1.670 79 M HN -0.042 nan 8.290 nan 0.000 0.447 80 D N 3.818 124.182 120.400 -0.060 0.000 2.414 80 D HA 0.103 4.744 4.640 0.003 0.000 0.242 80 D C 0.778 177.063 176.300 -0.025 0.000 1.129 80 D CA 0.450 54.433 54.000 -0.029 0.000 0.885 80 D CB 1.136 41.942 40.800 0.010 0.000 1.198 80 D HN 0.763 nan 8.370 nan 0.000 0.437 81 A N 2.351 125.150 122.820 -0.035 0.000 1.940 81 A HA -0.217 4.104 4.320 0.003 0.000 0.219 81 A C 2.095 179.681 177.584 0.003 0.000 1.176 81 A CA 2.130 54.149 52.037 -0.030 0.000 0.631 81 A CB -0.528 18.473 19.000 0.002 0.000 0.814 81 A HN 0.590 nan 8.150 nan 0.000 0.446 82 S N -1.327 114.385 115.700 0.020 0.000 2.423 82 S HA -0.212 4.259 4.470 0.003 0.000 0.231 82 S C 1.792 176.406 174.600 0.023 0.000 1.014 82 S CA 1.477 59.689 58.200 0.020 0.000 0.965 82 S CB -0.661 62.553 63.200 0.022 0.000 0.785 82 S HN 0.751 nan 8.310 nan 0.000 0.495 83 H N 1.622 120.669 119.070 -0.038 0.000 2.428 83 H HA 0.232 4.789 4.556 0.002 0.000 0.296 83 H C 2.313 177.620 175.328 -0.035 0.000 1.062 83 H CA 1.336 57.360 56.048 -0.040 0.000 1.350 83 H CB -0.032 29.701 29.762 -0.047 0.000 1.403 83 H HN 0.325 nan 8.280 nan 0.000 0.533 84 R N -0.649 119.848 120.500 -0.005 0.000 2.105 84 R HA -0.089 4.252 4.340 0.003 0.000 0.239 84 R C 2.528 178.852 176.300 0.041 0.000 1.135 84 R CA 1.105 57.225 56.100 0.034 0.000 0.967 84 R CB -0.523 29.778 30.300 0.001 0.000 0.861 84 R HN 0.421 nan 8.270 nan 0.000 0.442 85 G N 1.157 109.962 108.800 0.008 0.000 2.418 85 G HA2 -0.241 3.721 3.960 0.003 0.000 0.217 85 G HA3 -0.241 3.721 3.960 0.003 0.000 0.217 85 G C 1.432 176.307 174.900 -0.043 0.000 1.158 85 G CA 0.248 45.356 45.100 0.014 0.000 0.771 85 G HN 0.121 nan 8.290 nan 0.000 0.545 86 R N 0.212 120.623 120.500 -0.149 0.000 2.073 86 R HA 0.057 4.398 4.340 0.003 0.000 0.234 86 R C 2.663 178.829 176.300 -0.222 0.000 1.134 86 R CA 0.687 56.658 56.100 -0.215 0.000 0.952 86 R CB -1.129 28.942 30.300 -0.382 0.000 0.850 86 R HN 0.403 nan 8.270 nan 0.000 0.433 87 L N 0.447 121.471 121.223 -0.331 0.000 2.046 87 L HA -0.150 4.191 4.340 0.003 0.000 0.208 87 L C 2.549 179.395 176.870 -0.039 0.000 1.077 87 L CA 1.016 55.625 54.840 -0.385 0.000 0.747 87 L CB -0.484 41.032 42.059 -0.905 0.000 0.896 87 L HN 0.122 nan 8.230 nan 0.000 0.432 88 L N -0.292 121.025 121.223 0.157 0.000 2.083 88 L HA -0.212 4.129 4.340 0.003 0.000 0.209 88 L C 2.383 179.351 176.870 0.163 0.000 1.083 88 L CA 1.080 56.093 54.840 0.288 0.000 0.752 88 L CB -0.456 41.761 42.059 0.263 0.000 0.899 88 L HN 0.367 nan 8.230 nan 0.000 0.433 89 N N -0.415 118.334 118.700 0.080 0.000 2.331 89 N HA -0.168 4.574 4.740 0.003 0.000 0.180 89 N C 1.929 177.469 175.510 0.049 0.000 1.019 89 N CA 0.692 53.775 53.050 0.055 0.000 0.881 89 N CB -0.001 38.497 38.487 0.017 0.000 0.972 89 N HN 0.173 nan 8.380 nan 0.000 0.435 90 R N 1.545 122.063 120.500 0.030 0.000 2.066 90 R HA -0.001 4.341 4.340 0.003 0.000 0.232 90 R C 2.093 178.440 176.300 0.079 0.000 1.131 90 R CA 0.837 56.954 56.100 0.027 0.000 0.955 90 R CB -1.058 29.227 30.300 -0.025 0.000 0.851 90 R HN 0.125 nan 8.270 nan 0.000 0.432 91 L N 0.474 121.784 121.223 0.145 0.000 2.042 91 L HA -0.036 4.305 4.340 0.003 0.000 0.210 91 L C 2.081 179.021 176.870 0.117 0.000 1.076 91 L CA 2.306 57.249 54.840 0.172 0.000 0.749 91 L CB -0.991 41.230 42.059 0.270 0.000 0.893 91 L HN 0.292 nan 8.230 nan 0.000 0.432 92 A N -1.042 121.845 122.820 0.112 0.000 1.933 92 A HA -0.200 4.121 4.320 0.003 0.000 0.218 92 A C 2.011 179.642 177.584 0.078 0.000 1.175 92 A CA 1.795 53.888 52.037 0.094 0.000 0.628 92 A CB -0.735 18.321 19.000 0.094 0.000 0.814 92 A HN 0.536 nan 8.150 nan 0.000 0.444 93 D N 0.099 120.541 120.400 0.070 0.000 2.117 93 D HA -0.088 4.554 4.640 0.003 0.000 0.198 93 D C 1.969 178.311 176.300 0.071 0.000 0.982 93 D CA 0.985 55.022 54.000 0.062 0.000 0.828 93 D CB -0.294 40.536 40.800 0.049 0.000 0.967 93 D HN 0.456 nan 8.370 nan 0.000 0.464 94 L N 0.506 121.775 121.223 0.076 0.000 2.093 94 L HA -0.099 4.242 4.340 0.003 0.000 0.208 94 L C 2.523 179.462 176.870 0.116 0.000 1.085 94 L CA 0.630 55.521 54.840 0.084 0.000 0.755 94 L CB -0.252 41.849 42.059 0.069 0.000 0.904 94 L HN 0.012 nan 8.230 nan 0.000 0.435 95 I N -0.217 120.420 120.570 0.112 0.000 2.252 95 I HA -0.271 3.900 4.170 0.003 0.000 0.245 95 I C 2.576 178.763 176.117 0.117 0.000 1.102 95 I CA 1.290 62.669 61.300 0.132 0.000 1.385 95 I CB -0.204 37.859 38.000 0.104 0.000 1.064 95 I HN 0.332 nan 8.210 nan 0.000 0.414 96 E N 1.244 121.496 120.200 0.087 0.000 2.150 96 E HA -0.249 4.102 4.350 0.003 0.000 0.193 96 E C 2.374 179.033 176.600 0.097 0.000 0.985 96 E CA 0.757 57.198 56.400 0.068 0.000 0.814 96 E CB 0.035 29.767 29.700 0.052 0.000 0.752 96 E HN 0.265 nan 8.360 nan 0.000 0.466 97 R N 0.385 120.949 120.500 0.107 0.000 2.081 97 R HA -0.119 4.223 4.340 0.003 0.000 0.235 97 R C 0.392 176.782 176.300 0.150 0.000 1.131 97 R CA 1.718 57.886 56.100 0.114 0.000 0.960 97 R CB 0.076 30.434 30.300 0.098 0.000 0.856 97 R HN 0.120 nan 8.270 nan 0.000 0.436 98 D N -0.008 120.506 120.400 0.190 0.000 2.460 98 D HA 0.025 4.667 4.640 0.003 0.000 0.229 98 D C 1.029 177.490 176.300 0.267 0.000 1.170 98 D CA -0.046 54.109 54.000 0.258 0.000 0.827 98 D CB 0.272 41.292 40.800 0.367 0.000 0.973 98 D HN 0.235 nan 8.370 nan 0.000 0.496 99 R N 0.456 121.079 120.500 0.204 0.000 2.082 99 R HA -0.141 4.201 4.340 0.003 0.000 0.234 99 R C 1.547 178.021 176.300 0.290 0.000 1.136 99 R CA 1.752 57.943 56.100 0.151 0.000 0.935 99 R CB -0.099 30.216 30.300 0.025 0.000 0.842 99 R HN 0.006 nan 8.270 nan 0.000 0.430 100 T N 0.141 114.959 114.554 0.440 0.000 2.720 100 T HA -0.234 4.118 4.350 0.003 0.000 0.268 100 T C 1.418 176.359 174.700 0.400 0.000 1.037 100 T CA 1.725 64.132 62.100 0.511 0.000 1.144 100 T CB -0.561 68.531 68.868 0.374 0.000 0.864 100 T HN 0.407 nan 8.240 nan 0.000 0.444 101 Y N 1.789 122.205 120.300 0.194 0.000 2.114 101 Y HA -0.042 4.510 4.550 0.002 0.000 0.284 101 Y C 2.045 178.002 175.900 0.094 0.000 1.143 101 Y CA 1.062 59.223 58.100 0.102 0.000 1.135 101 Y CB -0.645 37.821 38.460 0.010 0.000 0.980 101 Y HN 0.106 nan 8.280 nan 0.000 0.499 102 L N -0.141 121.050 121.223 -0.053 0.000 2.131 102 L HA -0.200 4.141 4.340 0.003 0.000 0.210 102 L C 2.749 179.599 176.870 -0.034 0.000 1.092 102 L CA 1.083 55.846 54.840 -0.128 0.000 0.759 102 L CB -0.903 41.203 42.059 0.080 0.000 0.903 102 L HN 0.382 nan 8.230 nan 0.000 0.435 103 A N -0.077 122.813 122.820 0.117 0.000 1.930 103 A HA -0.136 4.185 4.320 0.003 0.000 0.217 103 A C 2.516 180.279 177.584 0.298 0.000 1.175 103 A CA 1.656 53.799 52.037 0.177 0.000 0.627 103 A CB -0.568 18.583 19.000 0.252 0.000 0.815 103 A HN 0.397 nan 8.150 nan 0.000 0.443 104 A N -0.531 122.512 122.820 0.372 0.000 1.855 104 A HA 0.020 4.342 4.320 0.003 0.000 0.215 104 A C 2.087 179.772 177.584 0.169 0.000 1.191 104 A CA 1.594 53.867 52.037 0.394 0.000 0.613 104 A CB -0.682 18.445 19.000 0.211 0.000 0.829 104 A HN 0.651 nan 8.150 nan 0.000 0.442 105 L N -0.062 121.088 121.223 -0.122 0.000 2.191 105 L HA -0.137 4.205 4.340 0.003 0.000 0.212 105 L C 2.171 178.991 176.870 -0.083 0.000 1.103 105 L CA 2.561 57.285 54.840 -0.194 0.000 0.769 105 L CB -0.494 41.268 42.059 -0.495 0.000 0.908 105 L HN 0.533 nan 8.230 nan 0.000 0.438 106 E N -1.194 118.975 120.200 -0.053 0.000 2.047 106 E HA -0.168 4.184 4.350 0.003 0.000 0.191 106 E C 2.035 178.604 176.600 -0.052 0.000 0.987 106 E CA 1.894 58.272 56.400 -0.037 0.000 0.799 106 E CB -0.292 29.395 29.700 -0.021 0.000 0.752 106 E HN 0.442 nan 8.360 nan 0.000 0.449 107 T N 0.720 115.237 114.554 -0.063 0.000 2.777 107 T HA -0.107 4.245 4.350 0.003 0.000 0.266 107 T C 1.713 176.317 174.700 -0.160 0.000 1.040 107 T CA 1.085 63.073 62.100 -0.187 0.000 1.141 107 T CB -0.343 68.278 68.868 -0.411 0.000 0.868 107 T HN 0.120 nan 8.240 nan 0.000 0.444 108 L N 1.293 122.508 121.223 -0.013 0.000 2.042 108 L HA -0.111 4.230 4.340 0.003 0.000 0.210 108 L C 2.017 178.888 176.870 0.002 0.000 1.076 108 L CA 1.903 56.790 54.840 0.079 0.000 0.749 108 L CB -0.362 41.773 42.059 0.127 0.000 0.893 108 L HN 0.096 nan 8.230 nan 0.000 0.432 109 D N -1.771 118.616 120.400 -0.021 0.000 2.271 109 D HA -0.129 4.513 4.640 0.003 0.000 0.206 109 D C 1.874 178.151 176.300 -0.039 0.000 0.967 109 D CA 0.664 54.650 54.000 -0.024 0.000 0.867 109 D CB 0.046 40.837 40.800 -0.014 0.000 0.960 109 D HN 0.417 nan 8.370 nan 0.000 0.509 110 N N -0.703 117.962 118.700 -0.058 0.000 2.499 110 N HA -0.007 4.734 4.740 0.003 0.000 0.182 110 N C 1.368 176.806 175.510 -0.120 0.000 1.034 110 N CA 1.592 54.600 53.050 -0.071 0.000 0.882 110 N CB 0.854 39.302 38.487 -0.065 0.000 1.125 110 N HN 0.240 nan 8.380 nan 0.000 0.436 111 G N 1.450 110.163 108.800 -0.145 0.000 2.218 111 G HA2 -0.251 3.711 3.960 0.003 0.000 0.216 111 G HA3 -0.251 3.711 3.960 0.003 0.000 0.216 111 G C -0.077 174.710 174.900 -0.188 0.000 0.994 111 G CA 0.376 45.367 45.100 -0.182 0.000 0.637 111 G HN 0.677 nan 8.290 nan 0.000 0.505 112 K N 0.985 121.276 120.400 -0.181 0.000 2.319 112 K HA 0.469 4.790 4.320 0.003 0.000 0.265 112 K C -2.692 173.820 176.600 -0.146 0.000 1.000 112 K CA -1.259 54.926 56.287 -0.170 0.000 0.943 112 K CB 0.465 32.846 32.500 -0.199 0.000 0.950 112 K HN 0.079 nan 8.250 nan 0.000 0.485 113 P HA -0.108 nan 4.420 nan 0.000 0.265 113 P C -0.306 176.974 177.300 -0.034 0.000 1.193 113 P CA -0.053 63.018 63.100 -0.048 0.000 0.765 113 P CB 0.151 31.864 31.700 0.022 0.000 0.823 114 Y N 4.657 124.857 120.300 -0.166 0.000 2.151 114 Y HA -0.268 4.284 4.550 0.003 0.000 0.284 114 Y C 1.761 177.701 175.900 0.066 0.000 1.166 114 Y CA 1.788 59.841 58.100 -0.079 0.000 1.163 114 Y CB -0.889 37.552 38.460 -0.031 0.000 0.974 114 Y HN 0.081 nan 8.280 nan 0.000 0.511 115 V N 0.431 120.320 119.914 -0.041 0.000 2.392 115 V HA -0.335 3.787 4.120 0.003 0.000 0.249 115 V C 2.329 178.412 176.094 -0.017 0.000 1.059 115 V CA 1.825 64.090 62.300 -0.058 0.000 1.051 115 V CB -0.682 31.181 31.823 0.067 0.000 0.658 115 V HN 0.442 nan 8.190 nan 0.000 0.455 116 I N -0.153 120.432 120.570 0.025 0.000 2.406 116 I HA -0.099 4.073 4.170 0.003 0.000 0.249 116 I C 2.548 178.694 176.117 0.050 0.000 1.122 116 I CA 1.271 62.625 61.300 0.091 0.000 1.431 116 I CB -1.372 36.711 38.000 0.139 0.000 1.087 116 I HN 0.261 nan 8.210 nan 0.000 0.424 117 S N 0.180 115.864 115.700 -0.026 0.000 2.382 117 S HA -0.206 4.266 4.470 0.003 0.000 0.228 117 S C 1.978 176.545 174.600 -0.056 0.000 1.027 117 S CA 1.241 59.420 58.200 -0.035 0.000 0.991 117 S CB -0.370 62.803 63.200 -0.044 0.000 0.823 117 S HN 0.428 nan 8.310 nan 0.000 0.469 118 Y N 1.776 121.913 120.300 -0.271 0.000 2.138 118 Y HA 0.067 4.619 4.550 0.003 0.000 0.286 118 Y C 1.952 177.795 175.900 -0.095 0.000 1.115 118 Y CA 1.333 59.287 58.100 -0.243 0.000 1.105 118 Y CB -0.338 37.842 38.460 -0.466 0.000 1.004 118 Y HN 0.092 nan 8.280 nan 0.000 0.494 119 L N -1.239 120.041 121.223 0.094 0.000 2.156 119 L HA -0.128 4.213 4.340 0.003 0.000 0.208 119 L C 1.837 178.732 176.870 0.040 0.000 1.095 119 L CA 0.728 55.612 54.840 0.074 0.000 0.770 119 L CB -0.446 41.694 42.059 0.135 0.000 0.914 119 L HN 0.182 nan 8.230 nan 0.000 0.439 120 V N -0.897 119.060 119.914 0.072 0.000 2.635 120 V HA -0.082 4.040 4.120 0.003 0.000 0.233 120 V C 1.729 177.869 176.094 0.078 0.000 1.097 120 V CA 1.085 63.453 62.300 0.114 0.000 1.134 120 V CB -0.310 31.659 31.823 0.243 0.000 0.841 120 V HN 0.188 nan 8.190 nan 0.000 0.496 121 D N 0.596 121.047 120.400 0.084 0.000 2.103 121 D HA -0.203 4.439 4.640 0.003 0.000 0.190 121 D C 1.948 178.244 176.300 -0.007 0.000 0.997 121 D CA 1.606 55.635 54.000 0.048 0.000 0.833 121 D CB -0.225 40.613 40.800 0.064 0.000 0.961 121 D HN 0.206 nan 8.370 nan 0.000 0.447 122 L N -0.008 121.185 121.223 -0.050 0.000 2.217 122 L HA -0.074 4.268 4.340 0.003 0.000 0.211 122 L C 1.711 178.538 176.870 -0.072 0.000 1.107 122 L CA 1.011 55.806 54.840 -0.076 0.000 0.783 122 L CB -0.134 41.837 42.059 -0.146 0.000 0.919 122 L HN 0.005 nan 8.230 nan 0.000 0.442 123 D N -0.578 119.777 120.400 -0.074 0.000 2.117 123 D HA -0.197 4.444 4.640 0.003 0.000 0.198 123 D C 2.263 178.573 176.300 0.017 0.000 0.982 123 D CA 1.297 55.274 54.000 -0.037 0.000 0.828 123 D CB 0.105 40.892 40.800 -0.023 0.000 0.967 123 D HN 0.172 nan 8.370 nan 0.000 0.464 124 M N -0.360 119.258 119.600 0.031 0.000 2.229 124 M HA -0.103 4.379 4.480 0.003 0.000 0.264 124 M C 2.109 178.469 176.300 0.099 0.000 1.063 124 M CA 0.602 55.943 55.300 0.068 0.000 1.114 124 M CB 0.006 32.633 32.600 0.046 0.000 1.387 124 M HN 0.022 nan 8.290 nan 0.000 0.420 125 V N 1.072 121.023 119.914 0.062 0.000 2.261 125 V HA -0.268 3.853 4.120 0.003 0.000 0.246 125 V C 2.353 178.508 176.094 0.102 0.000 1.047 125 V CA 1.687 64.035 62.300 0.081 0.000 1.015 125 V CB -0.688 31.160 31.823 0.042 0.000 0.642 125 V HN 0.439 nan 8.190 nan 0.000 0.446 126 L N -0.492 120.774 121.223 0.071 0.000 2.012 126 L HA -0.255 4.087 4.340 0.003 0.000 0.210 126 L C 2.599 179.531 176.870 0.102 0.000 1.073 126 L CA 1.918 56.804 54.840 0.075 0.000 0.748 126 L CB -0.688 41.395 42.059 0.041 0.000 0.891 126 L HN 0.286 nan 8.230 nan 0.000 0.431 127 K N -0.890 119.569 120.400 0.100 0.000 2.097 127 K HA -0.194 4.128 4.320 0.003 0.000 0.205 127 K C 2.310 179.012 176.600 0.170 0.000 1.050 127 K CA 1.542 57.898 56.287 0.116 0.000 0.938 127 K CB -0.419 32.133 32.500 0.087 0.000 0.718 127 K HN 0.416 nan 8.250 nan 0.000 0.442 128 C N 1.116 120.533 119.300 0.195 0.000 2.453 128 C HA -0.039 4.422 4.460 0.003 0.000 0.277 128 C C 2.399 177.613 174.990 0.373 0.000 1.262 128 C CA 0.520 59.707 59.018 0.281 0.000 1.718 128 C CB -0.898 27.036 27.740 0.323 0.000 2.031 128 C HN 0.387 nan 8.230 nan 0.000 0.480 129 L N 0.316 121.701 121.223 0.270 0.000 2.017 129 L HA -0.107 4.234 4.340 0.003 0.000 0.208 129 L C 3.052 180.060 176.870 0.230 0.000 1.073 129 L CA 1.816 56.803 54.840 0.245 0.000 0.745 129 L CB -0.744 41.417 42.059 0.169 0.000 0.894 129 L HN 0.316 nan 8.230 nan 0.000 0.432 130 R N -1.259 119.349 120.500 0.181 0.000 2.120 130 R HA -0.210 4.131 4.340 0.003 0.000 0.234 130 R C 2.253 178.624 176.300 0.118 0.000 1.123 130 R CA 1.540 57.717 56.100 0.128 0.000 0.975 130 R CB -0.420 29.939 30.300 0.098 0.000 0.866 130 R HN 0.305 nan 8.270 nan 0.000 0.446 131 Y N -0.089 120.240 120.300 0.049 0.000 2.133 131 Y HA -0.253 4.298 4.550 0.002 0.000 0.287 131 Y C 1.612 177.490 175.900 -0.037 0.000 1.134 131 Y CA 1.485 59.563 58.100 -0.037 0.000 1.133 131 Y CB -0.397 38.016 38.460 -0.079 0.000 0.987 131 Y HN -0.009 nan 8.280 nan 0.000 0.502 132 Y N -0.125 120.263 120.300 0.147 0.000 2.421 132 Y HA -0.095 4.457 4.550 0.002 0.000 0.292 132 Y C 2.548 178.481 175.900 0.054 0.000 1.136 132 Y CA 0.772 58.939 58.100 0.111 0.000 1.255 132 Y CB -0.486 38.085 38.460 0.184 0.000 0.991 132 Y HN 0.295 nan 8.280 nan 0.000 0.552 133 A N -0.078 122.836 122.820 0.156 0.000 1.972 133 A HA -0.132 4.189 4.320 0.003 0.000 0.219 133 A C 2.504 180.089 177.584 0.002 0.000 1.169 133 A CA 1.672 53.768 52.037 0.099 0.000 0.635 133 A CB -1.301 17.744 19.000 0.075 0.000 0.810 133 A HN 0.463 nan 8.150 nan 0.000 0.446 134 G N -2.237 106.487 108.800 -0.127 0.000 2.448 134 G HA2 -0.187 3.774 3.960 0.003 0.000 0.218 134 G HA3 -0.187 3.774 3.960 0.003 0.000 0.218 134 G C 1.277 175.992 174.900 -0.308 0.000 1.135 134 G CA 0.623 45.561 45.100 -0.269 0.000 0.784 134 G HN 0.677 nan 8.290 nan 0.000 0.543 135 W N 0.731 121.905 121.300 -0.210 0.000 2.905 135 W HA 0.351 5.013 4.660 0.003 0.000 0.251 135 W C 2.663 179.159 176.519 -0.039 0.000 1.305 135 W CA 0.068 57.327 57.345 -0.144 0.000 1.465 135 W CB 0.328 29.698 29.460 -0.150 0.000 1.122 135 W HN 0.255 nan 8.180 nan 0.000 0.659 136 A N 1.355 124.289 122.820 0.190 0.000 1.896 136 A HA -0.304 4.017 4.320 0.003 0.000 0.220 136 A C 1.371 179.023 177.584 0.114 0.000 1.206 136 A CA 2.489 54.610 52.037 0.140 0.000 0.647 136 A CB -0.899 18.152 19.000 0.085 0.000 0.828 136 A HN 0.344 nan 8.150 nan 0.000 0.455 137 D N -2.213 118.230 120.400 0.071 0.000 2.643 137 D HA 0.254 4.896 4.640 0.003 0.000 0.244 137 D C 0.461 176.775 176.300 0.024 0.000 1.257 137 D CA -0.042 53.990 54.000 0.053 0.000 0.831 137 D CB 0.139 40.957 40.800 0.030 0.000 1.043 137 D HN 0.510 nan 8.370 nan 0.000 0.488 138 K N -0.799 119.627 120.400 0.043 0.000 2.477 138 K HA 0.055 4.376 4.320 0.003 0.000 0.208 138 K C -0.348 176.152 176.600 -0.167 0.000 1.117 138 K CA -0.465 55.732 56.287 -0.149 0.000 1.039 138 K CB 0.720 33.123 32.500 -0.161 0.000 0.937 138 K HN -0.032 nan 8.250 nan 0.000 0.570 139 Y N 3.224 123.525 120.300 0.002 0.000 2.570 139 Y HA 0.097 4.648 4.550 0.002 0.000 0.336 139 Y C -0.441 175.444 175.900 -0.025 0.000 1.284 139 Y CA -1.084 57.038 58.100 0.037 0.000 1.761 139 Y CB -1.147 37.376 38.460 0.104 0.000 1.724 139 Y HN 0.081 nan 8.280 nan 0.000 0.455 140 H N 0.801 119.830 119.070 -0.069 0.000 2.871 140 H HA 0.289 4.847 4.556 0.002 0.000 0.355 140 H C 1.030 175.947 175.328 -0.685 0.000 1.092 140 H CA 0.389 56.292 56.048 -0.242 0.000 1.420 140 H CB 0.762 30.446 29.762 -0.130 0.000 1.400 140 H HN 0.708 nan 8.280 nan 0.000 0.604 141 G N 1.252 109.732 108.800 -0.535 0.000 2.531 141 G HA2 0.434 4.396 3.960 0.003 0.000 0.253 141 G HA3 0.434 4.396 3.960 0.003 0.000 0.253 141 G C -0.688 174.039 174.900 -0.289 0.000 1.439 141 G CA -0.767 43.860 45.100 -0.789 0.000 1.056 141 G HN 0.564 nan 8.290 nan 0.000 0.555 142 K N -0.861 119.471 120.400 -0.113 0.000 2.508 142 K HA 0.500 4.821 4.320 0.003 0.000 0.260 142 K C -1.228 175.409 176.600 0.061 0.000 0.949 142 K CA -0.713 55.561 56.287 -0.022 0.000 0.834 142 K CB 2.230 34.727 32.500 -0.006 0.000 1.365 142 K HN 0.603 nan 8.250 nan 0.000 0.437 143 T N -0.657 113.943 114.554 0.078 0.000 2.758 143 T HA 0.600 4.951 4.350 0.003 0.000 0.285 143 T C -0.008 174.765 174.700 0.123 0.000 0.981 143 T CA -0.713 61.483 62.100 0.160 0.000 0.965 143 T CB 0.097 69.090 68.868 0.207 0.000 0.927 143 T HN 0.370 nan 8.240 nan 0.000 0.448 144 I N 4.296 124.940 120.570 0.123 0.000 2.377 144 I HA 0.344 4.515 4.170 0.003 0.000 0.293 144 I C -2.086 174.099 176.117 0.113 0.000 0.987 144 I CA -2.964 58.388 61.300 0.088 0.000 1.185 144 I CB 2.281 40.307 38.000 0.044 0.000 1.341 144 I HN 0.418 nan 8.210 nan 0.000 0.455 145 P HA 0.170 nan 4.420 nan 0.000 0.249 145 P C 0.184 177.537 177.300 0.088 0.000 1.686 145 P CA 0.038 63.192 63.100 0.089 0.000 0.873 145 P CB -0.289 31.448 31.700 0.061 0.000 1.828 146 I N 0.157 120.790 120.570 0.105 0.000 2.948 146 I HA -0.030 4.142 4.170 0.003 0.000 0.290 146 I C 0.448 176.648 176.117 0.138 0.000 1.226 146 I CA 0.044 61.405 61.300 0.102 0.000 1.413 146 I CB 0.640 38.695 38.000 0.091 0.000 1.352 146 I HN -0.012 nan 8.210 nan 0.000 0.597 147 D N 4.339 124.816 120.400 0.127 0.000 2.360 147 D HA 0.434 5.076 4.640 0.003 0.000 0.242 147 D C 0.362 176.813 176.300 0.252 0.000 1.184 147 D CA 1.049 55.133 54.000 0.141 0.000 0.930 147 D CB 0.663 41.526 40.800 0.104 0.000 1.161 147 D HN 0.942 nan 8.370 nan 0.000 0.447 148 G N 0.686 109.592 108.800 0.177 0.000 2.877 148 G HA2 -0.212 3.749 3.960 0.003 0.000 0.279 148 G HA3 -0.212 3.749 3.960 0.003 0.000 0.279 148 G C -0.676 174.197 174.900 -0.044 0.000 1.431 148 G CA -0.600 44.578 45.100 0.130 0.000 0.883 148 G HN 0.523 nan 8.290 nan 0.000 0.547 149 D N 0.962 121.109 120.400 -0.421 0.000 2.600 149 D HA 0.470 5.112 4.640 0.003 0.000 0.226 149 D C 0.055 175.872 176.300 -0.806 0.000 1.119 149 D CA 1.024 54.732 54.000 -0.486 0.000 1.051 149 D CB -0.572 39.976 40.800 -0.421 0.000 1.106 149 D HN 0.298 nan 8.370 nan 0.000 0.491 150 F N 0.363 120.362 119.950 0.081 0.000 2.626 150 F HA 0.400 4.927 4.527 0.001 0.000 0.311 150 F C -0.457 175.465 175.800 0.203 0.000 1.088 150 F CA -1.485 56.584 58.000 0.115 0.000 0.949 150 F CB 1.600 40.642 39.000 0.069 0.000 1.322 150 F HN -0.147 nan 8.300 nan 0.000 0.461 151 F N 2.059 122.164 119.950 0.258 0.000 2.403 151 F HA 0.670 5.199 4.527 0.002 0.000 0.355 151 F C -0.649 175.289 175.800 0.231 0.000 1.119 151 F CA -1.178 56.940 58.000 0.198 0.000 1.007 151 F CB 1.082 40.183 39.000 0.167 0.000 1.194 151 F HN 0.272 nan 8.300 nan 0.000 0.443 152 S N 6.764 122.504 115.700 0.066 0.000 2.482 152 S HA 0.820 5.292 4.470 0.003 0.000 0.303 152 S C -1.317 173.200 174.600 -0.138 0.000 1.091 152 S CA -0.263 57.848 58.200 -0.148 0.000 1.057 152 S CB 0.733 63.901 63.200 -0.053 0.000 1.031 152 S HN 0.698 nan 8.310 nan 0.000 0.485 153 Y N 0.025 120.103 120.300 -0.371 0.000 2.705 153 Y HA 0.795 5.347 4.550 0.003 0.000 0.332 153 Y C -0.543 175.263 175.900 -0.157 0.000 1.221 153 Y CA -1.058 56.892 58.100 -0.250 0.000 1.059 153 Y CB 0.956 39.222 38.460 -0.323 0.000 1.298 153 Y HN 0.554 nan 8.280 nan 0.000 0.459 154 T N -0.564 114.016 114.554 0.044 0.000 2.893 154 T HA 0.680 5.031 4.350 0.003 0.000 0.291 154 T C -1.054 173.714 174.700 0.114 0.000 1.028 154 T CA -1.061 61.038 62.100 -0.001 0.000 0.995 154 T CB 1.855 70.756 68.868 0.056 0.000 1.051 154 T HN 0.819 nan 8.240 nan 0.000 0.470 155 R N 1.387 121.952 120.500 0.108 0.000 2.338 155 R HA 0.307 4.648 4.340 0.003 0.000 0.317 155 R C -0.340 176.113 176.300 0.255 0.000 0.968 155 R CA -0.678 55.518 56.100 0.160 0.000 0.849 155 R CB 0.953 31.328 30.300 0.124 0.000 1.128 155 R HN 0.740 nan 8.270 nan 0.000 0.448 156 H N 2.809 121.921 119.070 0.070 0.000 2.914 156 H HA 0.093 4.650 4.556 0.002 0.000 0.264 156 H C -0.206 175.196 175.328 0.123 0.000 1.433 156 H CA -0.308 55.797 56.048 0.094 0.000 1.342 156 H CB 0.641 30.458 29.762 0.092 0.000 1.582 156 H HN 0.409 nan 8.280 nan 0.000 0.525 157 E N 3.331 123.651 120.200 0.200 0.000 2.314 157 E HA 0.185 4.536 4.350 0.003 0.000 0.262 157 E C -2.395 174.325 176.600 0.200 0.000 1.093 157 E CA -2.108 54.395 56.400 0.172 0.000 0.908 157 E CB 0.604 30.391 29.700 0.145 0.000 1.091 157 E HN 0.366 nan 8.360 nan 0.000 0.425 158 P HA -0.036 nan 4.420 nan 0.000 0.277 158 P C 0.521 177.991 177.300 0.282 0.000 1.240 158 P CA -0.128 63.163 63.100 0.318 0.000 0.798 158 P CB 0.784 32.794 31.700 0.518 0.000 0.979 159 V N 1.648 121.662 119.914 0.167 0.000 2.626 159 V HA 0.084 4.206 4.120 0.003 0.000 0.252 159 V C 1.012 177.064 176.094 -0.069 0.000 1.067 159 V CA 2.671 65.006 62.300 0.059 0.000 1.081 159 V CB -1.104 30.725 31.823 0.010 0.000 0.686 159 V HN 0.968 nan 8.190 nan 0.000 0.468 160 G N -1.083 107.553 108.800 -0.272 0.000 2.250 160 G HA2 -0.110 3.852 3.960 0.003 0.000 0.189 160 G HA3 -0.110 3.852 3.960 0.003 0.000 0.189 160 G C -0.551 173.943 174.900 -0.676 0.000 1.298 160 G CA -0.268 44.246 45.100 -0.978 0.000 1.246 160 G HN 0.530 nan 8.290 nan 0.000 0.513 161 V N 0.927 120.539 119.914 -0.503 0.000 2.439 161 V HA 0.382 4.504 4.120 0.003 0.000 0.271 161 V C 0.470 176.479 176.094 -0.142 0.000 1.040 161 V CA -0.058 62.083 62.300 -0.265 0.000 1.002 161 V CB 0.242 31.937 31.823 -0.212 0.000 1.000 161 V HN 0.832 nan 8.190 nan 0.000 0.477 162 C N 5.045 124.306 119.300 -0.065 0.000 2.264 162 C HA 0.679 5.140 4.460 0.003 0.000 0.324 162 C C 1.051 176.054 174.990 0.021 0.000 1.267 162 C CA -0.963 58.065 59.018 0.017 0.000 1.618 162 C CB 0.224 28.055 27.740 0.152 0.000 2.278 162 C HN 1.014 nan 8.230 nan 0.000 0.499 163 G N 2.993 111.805 108.800 0.020 0.000 2.353 163 G HA2 0.524 4.485 3.960 0.003 0.000 0.284 163 G HA3 0.524 4.485 3.960 0.003 0.000 0.284 163 G C -0.776 174.167 174.900 0.073 0.000 1.172 163 G CA -0.136 44.985 45.100 0.035 0.000 0.854 163 G HN 0.815 nan 8.290 nan 0.000 0.485 164 Q N 1.697 121.541 119.800 0.074 0.000 2.303 164 Q HA 0.391 4.732 4.340 0.003 0.000 0.267 164 Q C -0.895 175.151 176.000 0.077 0.000 1.011 164 Q CA -0.402 55.453 55.803 0.087 0.000 0.740 164 Q CB 2.539 31.322 28.738 0.075 0.000 1.250 164 Q HN 0.521 nan 8.270 nan 0.000 0.458 165 I N 4.647 125.279 120.570 0.104 0.000 2.378 165 I HA 0.515 4.687 4.170 0.003 0.000 0.291 165 I C -0.069 176.012 176.117 -0.060 0.000 0.992 165 I CA -0.850 60.509 61.300 0.099 0.000 1.154 165 I CB 1.008 39.180 38.000 0.288 0.000 1.315 165 I HN 0.535 nan 8.210 nan 0.000 0.448 166 I N 4.889 125.411 120.570 -0.080 0.000 2.892 166 I HA 0.747 4.919 4.170 0.003 0.000 0.306 166 I C -2.683 173.336 176.117 -0.162 0.000 1.078 166 I CA -2.238 58.960 61.300 -0.170 0.000 1.032 166 I CB 2.166 40.100 38.000 -0.109 0.000 1.229 166 I HN 0.239 nan 8.210 nan 0.000 0.435 167 P HA 0.146 nan 4.420 nan 0.000 0.312 167 P C -0.243 176.946 177.300 -0.185 0.000 1.308 167 P CA -0.050 62.873 63.100 -0.296 0.000 0.743 167 P CB 0.663 32.070 31.700 -0.488 0.000 1.364 168 W N -0.094 121.182 121.300 -0.041 0.000 3.058 168 W HA 0.074 4.736 4.660 0.003 0.000 0.306 168 W C 0.955 177.396 176.519 -0.131 0.000 1.188 168 W CA 0.177 57.485 57.345 -0.062 0.000 1.651 168 W CB -1.522 27.913 29.460 -0.041 0.000 1.051 168 W HN 0.193 nan 8.180 nan 0.000 0.592 169 N N 2.101 120.528 118.700 -0.456 0.000 2.244 169 N HA -0.178 4.563 4.740 0.003 0.000 0.183 169 N C -0.057 175.000 175.510 -0.755 0.000 1.016 169 N CA 0.892 53.613 53.050 -0.548 0.000 0.866 169 N CB -1.145 36.821 38.487 -0.869 0.000 0.980 169 N HN 0.132 nan 8.380 nan 0.000 0.430 170 F N -0.414 119.382 119.950 -0.257 0.000 2.710 170 F HA 0.418 4.946 4.527 0.002 0.000 0.345 170 F C -1.795 173.864 175.800 -0.235 0.000 1.362 170 F CA -2.077 55.757 58.000 -0.277 0.000 1.175 170 F CB 2.163 40.907 39.000 -0.428 0.000 1.561 170 F HN -0.179 nan 8.300 nan 0.000 0.593 171 P HA -0.237 nan 4.420 nan 0.000 0.211 171 P C 1.919 179.202 177.300 -0.028 0.000 1.181 171 P CA 1.774 64.867 63.100 -0.011 0.000 0.929 171 P CB 0.366 32.074 31.700 0.013 0.000 0.789 172 L N -2.052 119.162 121.223 -0.017 0.000 2.046 172 L HA -0.172 4.169 4.340 0.003 0.000 0.208 172 L C 2.474 179.304 176.870 -0.068 0.000 1.077 172 L CA 1.027 55.856 54.840 -0.019 0.000 0.747 172 L CB -0.980 41.082 42.059 0.005 0.000 0.896 172 L HN -0.002 nan 8.230 nan 0.000 0.432 173 L N -0.804 120.341 121.223 -0.131 0.000 2.056 173 L HA -0.191 4.151 4.340 0.003 0.000 0.207 173 L C 2.453 179.020 176.870 -0.505 0.000 1.078 173 L CA 1.772 56.425 54.840 -0.312 0.000 0.749 173 L CB -0.412 41.355 42.059 -0.488 0.000 0.901 173 L HN 0.176 nan 8.230 nan 0.000 0.433 174 M N -0.988 118.355 119.600 -0.429 0.000 2.213 174 M HA -0.205 4.276 4.480 0.003 0.000 0.263 174 M C 2.210 178.423 176.300 -0.145 0.000 1.062 174 M CA 1.465 56.540 55.300 -0.374 0.000 1.105 174 M CB -1.134 31.307 32.600 -0.264 0.000 1.385 174 M HN 0.515 nan 8.290 nan 0.000 0.417 175 Q N -0.056 119.685 119.800 -0.099 0.000 2.046 175 Q HA -0.102 4.239 4.340 0.003 0.000 0.200 175 Q C 2.039 178.034 176.000 -0.009 0.000 0.975 175 Q CA 1.792 57.570 55.803 -0.043 0.000 0.836 175 Q CB 0.005 28.722 28.738 -0.035 0.000 0.896 175 Q HN 0.441 nan 8.270 nan 0.000 0.428 176 A N 0.329 123.159 122.820 0.016 0.000 1.883 176 A HA -0.196 4.126 4.320 0.003 0.000 0.217 176 A C 1.577 179.282 177.584 0.202 0.000 1.186 176 A CA 1.401 53.499 52.037 0.102 0.000 0.624 176 A CB -1.309 17.781 19.000 0.150 0.000 0.822 176 A HN 0.658 nan 8.150 nan 0.000 0.444 177 W N 0.288 121.550 121.300 -0.063 0.000 2.364 177 W HA -0.084 4.577 4.660 0.002 0.000 0.281 177 W C 2.077 178.529 176.519 -0.112 0.000 1.219 177 W CA 1.408 58.715 57.345 -0.063 0.000 1.220 177 W CB -0.201 29.221 29.460 -0.063 0.000 1.127 177 W HN 0.257 nan 8.180 nan 0.000 0.556 178 K N -0.585 119.881 120.400 0.110 0.000 2.168 178 K HA 0.129 4.450 4.320 0.003 0.000 0.201 178 K C 2.049 178.548 176.600 -0.167 0.000 1.049 178 K CA 0.603 56.890 56.287 -0.000 0.000 0.974 178 K CB -0.869 31.651 32.500 0.034 0.000 0.792 178 K HN 0.207 nan 8.250 nan 0.000 0.463 179 L N 0.354 121.500 121.223 -0.128 0.000 2.109 179 L HA -0.049 4.293 4.340 0.003 0.000 0.207 179 L C 2.435 179.182 176.870 -0.205 0.000 1.086 179 L CA 1.235 55.969 54.840 -0.176 0.000 0.760 179 L CB -0.923 41.049 42.059 -0.145 0.000 0.910 179 L HN 0.244 nan 8.230 nan 0.000 0.437 180 G N 1.334 110.022 108.800 -0.186 0.000 2.514 180 G HA2 -0.216 3.745 3.960 0.003 0.000 0.217 180 G HA3 -0.216 3.745 3.960 0.003 0.000 0.217 180 G C -0.494 174.099 174.900 -0.510 0.000 1.198 180 G CA 0.981 45.961 45.100 -0.201 0.000 0.780 180 G HN 0.309 nan 8.290 nan 0.000 0.565 181 P HA 0.008 nan 4.420 nan 0.000 0.217 181 P C 2.045 178.934 177.300 -0.684 0.000 1.151 181 P CA 1.954 64.467 63.100 -0.977 0.000 0.828 181 P CB -0.105 31.026 31.700 -0.949 0.000 0.788 182 A N 0.489 122.765 122.820 -0.907 0.000 1.873 182 A HA -0.109 4.213 4.320 0.003 0.000 0.215 182 A C 2.479 179.977 177.584 -0.144 0.000 1.186 182 A CA 1.356 52.961 52.037 -0.720 0.000 0.616 182 A CB -1.607 17.003 19.000 -0.650 0.000 0.823 182 A HN 0.099 nan 8.150 nan 0.000 0.442 183 L N -0.825 120.364 121.223 -0.057 0.000 2.093 183 L HA -0.144 4.198 4.340 0.003 0.000 0.208 183 L C 2.990 180.051 176.870 0.319 0.000 1.085 183 L CA 0.924 55.916 54.840 0.253 0.000 0.755 183 L CB -0.488 41.673 42.059 0.170 0.000 0.904 183 L HN 0.441 nan 8.230 nan 0.000 0.435 184 A N -0.189 122.721 122.820 0.150 0.000 2.067 184 A HA -0.142 4.180 4.320 0.003 0.000 0.219 184 A C 2.091 179.750 177.584 0.126 0.000 1.158 184 A CA 1.852 53.991 52.037 0.170 0.000 0.661 184 A CB -0.664 18.470 19.000 0.223 0.000 0.801 184 A HN 0.509 nan 8.150 nan 0.000 0.452 185 T N -4.696 109.914 114.554 0.094 0.000 3.105 185 T HA 0.434 4.786 4.350 0.003 0.000 0.253 185 T C 1.151 175.931 174.700 0.135 0.000 1.047 185 T CA 0.832 62.994 62.100 0.105 0.000 0.944 185 T CB 0.135 69.055 68.868 0.086 0.000 1.016 185 T HN 1.591 nan 8.240 nan 0.000 0.544 186 G N 1.813 110.702 108.800 0.149 0.000 2.160 186 G HA2 -0.233 3.728 3.960 0.003 0.000 0.244 186 G HA3 -0.233 3.728 3.960 0.003 0.000 0.244 186 G C -0.145 175.080 174.900 0.543 0.000 1.022 186 G CA -0.286 44.867 45.100 0.089 0.000 0.741 186 G HN 0.595 nan 8.290 nan 0.000 0.508 187 N N -0.895 118.150 118.700 0.576 0.000 2.478 187 N HA 0.646 5.387 4.740 0.003 0.000 0.275 187 N C 0.350 176.153 175.510 0.489 0.000 1.221 187 N CA 0.249 53.602 53.050 0.505 0.000 0.979 187 N CB 2.039 40.676 38.487 0.251 0.000 1.202 187 N HN 0.602 nan 8.380 nan 0.000 0.564 188 V N -1.611 118.432 119.914 0.216 0.000 2.715 188 V HA 0.760 4.882 4.120 0.003 0.000 0.310 188 V C 0.111 176.184 176.094 -0.036 0.000 1.054 188 V CA -0.873 61.449 62.300 0.036 0.000 0.928 188 V CB 1.257 33.115 31.823 0.059 0.000 1.007 188 V HN 0.448 nan 8.190 nan 0.000 0.437 189 V N 2.052 121.920 119.914 -0.078 0.000 2.914 189 V HA 0.918 5.039 4.120 0.003 0.000 0.314 189 V C -0.846 175.216 176.094 -0.053 0.000 1.084 189 V CA -0.669 61.597 62.300 -0.057 0.000 0.963 189 V CB 2.195 33.983 31.823 -0.058 0.000 1.025 189 V HN 0.895 nan 8.190 nan 0.000 0.432 190 V N 5.637 125.533 119.914 -0.029 0.000 2.419 190 V HA 0.474 4.595 4.120 0.003 0.000 0.287 190 V C -0.171 175.930 176.094 0.011 0.000 1.017 190 V CA -0.194 62.099 62.300 -0.013 0.000 0.844 190 V CB 1.281 33.089 31.823 -0.025 0.000 1.011 190 V HN 1.034 nan 8.190 nan 0.000 0.429 191 M N 4.915 124.526 119.600 0.018 0.000 2.238 191 M HA 0.575 5.057 4.480 0.003 0.000 0.350 191 M C -0.524 175.805 176.300 0.049 0.000 1.138 191 M CA -0.494 54.822 55.300 0.028 0.000 1.040 191 M CB 1.226 33.829 32.600 0.005 0.000 1.639 191 M HN 0.360 nan 8.290 nan 0.000 0.451 192 K N 5.510 125.944 120.400 0.058 0.000 2.404 192 K HA 0.353 4.675 4.320 0.003 0.000 0.257 192 K C -1.247 175.388 176.600 0.059 0.000 1.026 192 K CA -0.370 55.958 56.287 0.068 0.000 0.951 192 K CB 0.560 33.110 32.500 0.083 0.000 1.203 192 K HN 0.673 nan 8.250 nan 0.000 0.446 193 V N 0.959 120.909 119.914 0.061 0.000 2.904 193 V HA 0.621 4.743 4.120 0.003 0.000 0.305 193 V C 0.504 176.636 176.094 0.063 0.000 1.067 193 V CA -1.100 61.235 62.300 0.058 0.000 1.044 193 V CB 1.029 32.894 31.823 0.071 0.000 1.050 193 V HN 0.682 nan 8.190 nan 0.000 0.475 194 A N 3.125 125.992 122.820 0.079 0.000 2.520 194 A HA 0.249 4.570 4.320 0.003 0.000 0.245 194 A C 1.359 178.993 177.584 0.083 0.000 1.072 194 A CA 0.345 52.451 52.037 0.115 0.000 0.761 194 A CB 0.005 19.142 19.000 0.227 0.000 1.004 194 A HN 1.154 nan 8.150 nan 0.000 0.499 195 E N 2.453 122.637 120.200 -0.028 0.000 2.204 195 E HA -0.282 4.070 4.350 0.003 0.000 0.195 195 E C 1.110 177.745 176.600 0.058 0.000 0.990 195 E CA 1.788 58.072 56.400 -0.194 0.000 0.821 195 E CB -0.254 29.044 29.700 -0.671 0.000 0.750 195 E HN 0.836 nan 8.360 nan 0.000 0.477 196 Q N 0.769 120.604 119.800 0.058 0.000 2.172 196 Q HA -0.015 4.326 4.340 0.003 0.000 0.200 196 Q C 0.684 176.721 176.000 0.060 0.000 0.964 196 Q CA 1.837 57.647 55.803 0.012 0.000 0.855 196 Q CB 0.288 28.916 28.738 -0.183 0.000 0.918 196 Q HN 0.469 nan 8.270 nan 0.000 0.444 197 T N -3.198 111.428 114.554 0.120 0.000 3.305 197 T HA 0.318 4.670 4.350 0.003 0.000 0.348 197 T C -2.501 172.261 174.700 0.103 0.000 1.394 197 T CA -1.415 60.746 62.100 0.101 0.000 1.549 197 T CB 1.424 70.360 68.868 0.114 0.000 0.962 197 T HN -0.036 nan 8.240 nan 0.000 0.609 198 P HA 0.240 nan 4.420 nan 0.000 0.244 198 P C 1.630 178.982 177.300 0.086 0.000 1.191 198 P CA -0.190 62.979 63.100 0.116 0.000 0.829 198 P CB 0.455 32.262 31.700 0.179 0.000 1.008 199 L N 0.767 122.022 121.223 0.054 0.000 1.944 199 L HA -0.201 4.141 4.340 0.003 0.000 0.218 199 L C 2.821 179.744 176.870 0.089 0.000 1.075 199 L CA 3.069 57.935 54.840 0.043 0.000 0.767 199 L CB -2.309 39.750 42.059 -0.000 0.000 0.890 199 L HN 0.094 nan 8.230 nan 0.000 0.434 200 T N -1.873 112.722 114.554 0.067 0.000 2.699 200 T HA -0.219 4.132 4.350 0.003 0.000 0.268 200 T C 1.902 176.687 174.700 0.141 0.000 1.036 200 T CA 1.199 63.359 62.100 0.101 0.000 1.147 200 T CB -0.600 68.295 68.868 0.046 0.000 0.862 200 T HN 0.379 nan 8.240 nan 0.000 0.446 201 A N 1.403 124.281 122.820 0.096 0.000 1.972 201 A HA 0.202 4.524 4.320 0.003 0.000 0.219 201 A C 2.446 180.082 177.584 0.087 0.000 1.169 201 A CA 1.158 53.238 52.037 0.070 0.000 0.635 201 A CB -0.800 18.230 19.000 0.051 0.000 0.810 201 A HN 0.567 nan 8.150 nan 0.000 0.446 202 L N -2.421 118.893 121.223 0.152 0.000 2.156 202 L HA -0.121 4.220 4.340 0.003 0.000 0.208 202 L C 2.523 179.556 176.870 0.272 0.000 1.095 202 L CA 1.313 56.302 54.840 0.250 0.000 0.770 202 L CB -0.497 41.698 42.059 0.227 0.000 0.914 202 L HN 0.578 nan 8.230 nan 0.000 0.439 203 Y N 0.084 120.463 120.300 0.131 0.000 2.263 203 Y HA -0.145 4.407 4.550 0.003 0.000 0.292 203 Y C 2.318 178.284 175.900 0.110 0.000 1.130 203 Y CA 1.087 59.285 58.100 0.164 0.000 1.179 203 Y CB -0.074 38.536 38.460 0.250 0.000 0.998 203 Y HN -0.178 nan 8.280 nan 0.000 0.532 204 V N 0.347 120.291 119.914 0.049 0.000 2.626 204 V HA -0.287 3.834 4.120 0.003 0.000 0.252 204 V C 2.564 178.520 176.094 -0.230 0.000 1.067 204 V CA 1.505 63.764 62.300 -0.068 0.000 1.081 204 V CB -1.346 30.478 31.823 0.001 0.000 0.686 204 V HN 0.561 nan 8.190 nan 0.000 0.468 205 A N 0.171 122.806 122.820 -0.309 0.000 1.972 205 A HA -0.240 4.082 4.320 0.003 0.000 0.219 205 A C 2.073 179.222 177.584 -0.726 0.000 1.169 205 A CA 2.069 53.650 52.037 -0.759 0.000 0.635 205 A CB -0.659 17.650 19.000 -1.151 0.000 0.810 205 A HN 0.563 nan 8.150 nan 0.000 0.446 206 N N 0.132 118.639 118.700 -0.321 0.000 2.084 206 N HA -0.065 4.676 4.740 0.003 0.000 0.190 206 N C 1.572 176.968 175.510 -0.190 0.000 1.030 206 N CA 1.401 54.368 53.050 -0.138 0.000 0.849 206 N CB -0.372 37.985 38.487 -0.216 0.000 1.012 206 N HN 0.493 nan 8.380 nan 0.000 0.423 207 L N 0.053 121.106 121.223 -0.282 0.000 2.141 207 L HA -0.090 4.252 4.340 0.003 0.000 0.209 207 L C 2.081 178.929 176.870 -0.037 0.000 1.094 207 L CA 0.677 55.429 54.840 -0.148 0.000 0.763 207 L CB -0.389 41.598 42.059 -0.121 0.000 0.908 207 L HN 0.198 nan 8.230 nan 0.000 0.437 208 I N 0.192 120.706 120.570 -0.093 0.000 2.163 208 I HA -0.349 3.823 4.170 0.003 0.000 0.243 208 I C 2.783 178.997 176.117 0.163 0.000 1.085 208 I CA 1.533 62.830 61.300 -0.006 0.000 1.347 208 I CB -0.297 37.556 38.000 -0.244 0.000 1.044 208 I HN 0.283 nan 8.210 nan 0.000 0.408 209 K N 1.055 121.514 120.400 0.099 0.000 2.025 209 K HA -0.256 4.065 4.320 0.003 0.000 0.207 209 K C 2.110 178.776 176.600 0.111 0.000 1.049 209 K CA 1.736 58.117 56.287 0.156 0.000 0.933 209 K CB -0.122 32.491 32.500 0.188 0.000 0.714 209 K HN 0.270 nan 8.250 nan 0.000 0.438 210 E N -0.111 120.131 120.200 0.069 0.000 2.153 210 E HA -0.181 4.171 4.350 0.003 0.000 0.194 210 E C 1.667 178.302 176.600 0.059 0.000 0.988 210 E CA 0.961 57.390 56.400 0.048 0.000 0.811 210 E CB -0.091 29.617 29.700 0.013 0.000 0.746 210 E HN 0.447 nan 8.360 nan 0.000 0.466 211 A N 0.048 122.926 122.820 0.097 0.000 2.015 211 A HA 0.036 4.357 4.320 0.003 0.000 0.219 211 A C 1.880 179.467 177.584 0.003 0.000 1.163 211 A CA 1.509 53.596 52.037 0.084 0.000 0.646 211 A CB -0.413 18.715 19.000 0.214 0.000 0.806 211 A HN 0.527 nan 8.150 nan 0.000 0.448 212 G N -3.001 105.830 108.800 0.053 0.000 2.159 212 G HA2 -0.142 3.819 3.960 0.003 0.000 0.170 212 G HA3 -0.142 3.819 3.960 0.003 0.000 0.170 212 G C -0.062 174.836 174.900 -0.004 0.000 1.007 212 G CA -0.248 44.857 45.100 0.008 0.000 0.672 212 G HN 0.262 nan 8.290 nan 0.000 0.507 213 F N 1.605 121.578 119.950 0.039 0.000 2.484 213 F HA 0.435 4.964 4.527 0.002 0.000 0.360 213 F C -1.192 174.591 175.800 -0.030 0.000 1.101 213 F CA -1.600 56.396 58.000 -0.008 0.000 1.251 213 F CB 0.591 39.520 39.000 -0.119 0.000 1.132 213 F HN -0.109 nan 8.300 nan 0.000 0.570 214 P HA 0.036 nan 4.420 nan 0.000 0.267 214 P C -2.530 174.771 177.300 0.002 0.000 1.200 214 P CA -0.750 62.398 63.100 0.081 0.000 0.772 214 P CB 0.059 31.842 31.700 0.137 0.000 0.855 215 P HA 0.053 nan 4.420 nan 0.000 0.266 215 P C 0.969 178.211 177.300 -0.096 0.000 1.195 215 P CA 1.247 64.298 63.100 -0.081 0.000 0.768 215 P CB 0.165 31.819 31.700 -0.076 0.000 0.838 216 G N 1.113 109.826 108.800 -0.144 0.000 2.205 216 G HA2 -0.303 3.659 3.960 0.003 0.000 0.261 216 G HA3 -0.303 3.659 3.960 0.003 0.000 0.261 216 G C 1.007 175.821 174.900 -0.144 0.000 0.980 216 G CA 0.312 45.339 45.100 -0.121 0.000 0.632 216 G HN 0.403 nan 8.290 nan 0.000 0.533 217 V N -0.271 119.506 119.914 -0.229 0.000 2.307 217 V HA 0.094 4.216 4.120 0.003 0.000 0.245 217 V C 1.452 177.357 176.094 -0.314 0.000 1.045 217 V CA 1.959 64.001 62.300 -0.431 0.000 1.024 217 V CB 0.163 31.503 31.823 -0.805 0.000 0.651 217 V HN 0.368 nan 8.190 nan 0.000 0.449 218 V N 1.921 121.703 119.914 -0.220 0.000 2.443 218 V HA 0.456 4.578 4.120 0.003 0.000 0.293 218 V C -0.834 175.282 176.094 0.037 0.000 1.021 218 V CA -0.739 61.476 62.300 -0.141 0.000 0.848 218 V CB 1.574 33.254 31.823 -0.239 0.000 0.998 218 V HN 0.432 nan 8.190 nan 0.000 0.424 219 N N 5.506 124.217 118.700 0.017 0.000 2.342 219 N HA 0.625 5.367 4.740 0.003 0.000 0.293 219 N C -1.070 174.492 175.510 0.087 0.000 1.026 219 N CA -0.396 52.696 53.050 0.070 0.000 0.857 219 N CB 2.994 41.466 38.487 -0.025 0.000 1.256 219 N HN 0.493 nan 8.380 nan 0.000 0.484 220 I N 1.775 122.437 120.570 0.154 0.000 2.382 220 I HA 0.268 4.439 4.170 0.003 0.000 0.286 220 I C -0.379 175.821 176.117 0.138 0.000 1.002 220 I CA -0.924 60.442 61.300 0.110 0.000 1.135 220 I CB 1.917 39.962 38.000 0.075 0.000 1.288 220 I HN 0.035 nan 8.210 nan 0.000 0.448 221 V N 8.529 128.511 119.914 0.113 0.000 2.277 221 V HA 0.295 4.417 4.120 0.003 0.000 0.269 221 V C -2.022 174.149 176.094 0.129 0.000 1.036 221 V CA -1.515 60.860 62.300 0.126 0.000 0.821 221 V CB 0.965 32.849 31.823 0.101 0.000 1.052 221 V HN 0.564 nan 8.190 nan 0.000 0.462 222 P HA 0.641 nan 4.420 nan 0.000 0.277 222 P C 0.135 177.529 177.300 0.157 0.000 1.240 222 P CA 0.322 63.532 63.100 0.183 0.000 0.798 222 P CB 2.407 34.257 31.700 0.250 0.000 0.979 223 G N 0.637 109.414 108.800 -0.039 0.000 2.367 223 G HA2 0.288 4.249 3.960 0.003 0.000 0.272 223 G HA3 0.288 4.249 3.960 0.003 0.000 0.272 223 G C -1.670 172.835 174.900 -0.658 0.000 1.271 223 G CA -0.782 44.108 45.100 -0.351 0.000 0.893 223 G HN 0.301 nan 8.290 nan 0.000 0.485 224 F N 0.459 120.295 119.950 -0.189 0.000 2.411 224 F HA 0.564 5.093 4.527 0.002 0.000 0.324 224 F C 1.799 177.572 175.800 -0.046 0.000 1.086 224 F CA 0.453 58.360 58.000 -0.155 0.000 1.028 224 F CB 1.640 40.549 39.000 -0.151 0.000 1.284 224 F HN 0.655 nan 8.300 nan 0.000 0.501 225 G N 0.401 109.326 108.800 0.210 0.000 2.464 225 G HA2 -0.103 3.859 3.960 0.003 0.000 0.214 225 G HA3 -0.103 3.859 3.960 0.003 0.000 0.214 225 G C -1.030 173.931 174.900 0.102 0.000 1.218 225 G CA 0.559 45.744 45.100 0.141 0.000 0.794 225 G HN 0.459 nan 8.290 nan 0.000 0.542 226 P HA -0.030 nan 4.420 nan 0.000 0.223 226 P C 1.788 179.116 177.300 0.047 0.000 1.144 226 P CA 1.962 65.085 63.100 0.039 0.000 0.783 226 P CB 0.014 31.720 31.700 0.010 0.000 0.771 227 T N -3.551 111.053 114.554 0.084 0.000 3.246 227 T HA 0.228 4.579 4.350 0.003 0.000 0.231 227 T C 1.951 176.702 174.700 0.085 0.000 0.986 227 T CA 0.620 62.773 62.100 0.088 0.000 1.340 227 T CB -1.158 67.790 68.868 0.134 0.000 1.063 227 T HN -0.109 nan 8.240 nan 0.000 0.427 228 A N 1.752 124.631 122.820 0.098 0.000 1.898 228 A HA 0.291 4.613 4.320 0.003 0.000 0.216 228 A C 2.619 180.255 177.584 0.086 0.000 1.181 228 A CA 1.798 53.887 52.037 0.088 0.000 0.620 228 A CB -1.702 17.345 19.000 0.077 0.000 0.819 228 A HN 0.649 nan 8.150 nan 0.000 0.442 229 G N -0.359 108.494 108.800 0.089 0.000 2.433 229 G HA2 -0.020 3.942 3.960 0.003 0.000 0.216 229 G HA3 -0.020 3.942 3.960 0.003 0.000 0.216 229 G C 1.765 176.706 174.900 0.067 0.000 1.186 229 G CA 1.543 46.699 45.100 0.093 0.000 0.779 229 G HN 0.841 nan 8.290 nan 0.000 0.543 230 A N 0.936 123.784 122.820 0.047 0.000 2.019 230 A HA 0.295 4.616 4.320 0.003 0.000 0.219 230 A C 2.751 180.355 177.584 0.033 0.000 1.164 230 A CA 2.121 54.172 52.037 0.023 0.000 0.644 230 A CB -0.595 18.411 19.000 0.010 0.000 0.805 230 A HN 0.778 nan 8.150 nan 0.000 0.449 231 A N 0.029 122.881 122.820 0.052 0.000 1.898 231 A HA -0.045 4.276 4.320 0.003 0.000 0.216 231 A C 2.107 179.758 177.584 0.111 0.000 1.181 231 A CA 1.438 53.512 52.037 0.062 0.000 0.620 231 A CB -0.509 18.537 19.000 0.077 0.000 0.819 231 A HN 0.491 nan 8.150 nan 0.000 0.442 232 I N -0.310 120.327 120.570 0.112 0.000 2.163 232 I HA -0.255 3.917 4.170 0.003 0.000 0.240 232 I C 2.969 179.146 176.117 0.100 0.000 1.081 232 I CA 1.124 62.495 61.300 0.118 0.000 1.353 232 I CB -0.385 37.667 38.000 0.087 0.000 1.054 232 I HN 0.342 nan 8.210 nan 0.000 0.407 233 A N -0.096 122.763 122.820 0.064 0.000 2.019 233 A HA -0.158 4.164 4.320 0.003 0.000 0.219 233 A C 2.281 179.884 177.584 0.032 0.000 1.164 233 A CA 2.081 54.138 52.037 0.034 0.000 0.644 233 A CB -0.468 18.529 19.000 -0.004 0.000 0.805 233 A HN 0.445 nan 8.150 nan 0.000 0.449 234 S N -1.097 114.626 115.700 0.038 0.000 2.556 234 S HA 0.085 4.557 4.470 0.003 0.000 0.216 234 S C 0.569 175.187 174.600 0.030 0.000 0.970 234 S CA -0.551 57.659 58.200 0.018 0.000 0.912 234 S CB -0.193 63.001 63.200 -0.009 0.000 0.790 234 S HN 0.661 nan 8.310 nan 0.000 0.504 235 H N 3.073 122.141 119.070 -0.002 0.000 2.964 235 H HA 0.092 4.649 4.556 0.002 0.000 0.328 235 H C 0.864 176.189 175.328 -0.005 0.000 1.030 235 H CA 0.478 56.525 56.048 -0.001 0.000 1.445 235 H CB 0.562 30.326 29.762 0.003 0.000 1.449 235 H HN 0.128 nan 8.280 nan 0.000 0.581 236 E N 3.034 123.336 120.200 0.170 0.000 2.478 236 E HA -0.112 4.240 4.350 0.003 0.000 0.198 236 E C 0.514 177.227 176.600 0.187 0.000 1.046 236 E CA 0.675 57.156 56.400 0.136 0.000 0.870 236 E CB 0.294 30.022 29.700 0.047 0.000 0.818 236 E HN 0.582 nan 8.360 nan 0.000 0.527 237 D N -0.686 119.915 120.400 0.334 0.000 2.503 237 D HA 0.046 4.687 4.640 0.003 0.000 0.218 237 D C -0.631 175.632 176.300 -0.061 0.000 1.183 237 D CA -0.018 54.035 54.000 0.087 0.000 0.827 237 D CB 0.780 41.618 40.800 0.063 0.000 1.034 237 D HN -0.210 nan 8.370 nan 0.000 0.510 238 V N 1.946 121.835 119.914 -0.041 0.000 2.385 238 V HA 0.124 4.245 4.120 0.003 0.000 0.269 238 V C 0.871 176.938 176.094 -0.045 0.000 1.043 238 V CA -0.251 62.000 62.300 -0.082 0.000 0.906 238 V CB 1.607 33.403 31.823 -0.045 0.000 0.995 238 V HN 0.078 nan 8.190 nan 0.000 0.467 239 D N 3.078 123.431 120.400 -0.078 0.000 2.234 239 D HA 0.024 4.666 4.640 0.003 0.000 0.205 239 D C 0.837 177.102 176.300 -0.058 0.000 0.962 239 D CA 1.008 54.967 54.000 -0.068 0.000 0.855 239 D CB 0.541 41.279 40.800 -0.105 0.000 0.951 239 D HN 0.380 nan 8.370 nan 0.000 0.500 240 K N 0.448 120.813 120.400 -0.058 0.000 2.546 240 K HA 0.367 4.688 4.320 0.003 0.000 0.264 240 K C -1.935 174.645 176.600 -0.033 0.000 0.937 240 K CA -0.541 55.709 56.287 -0.061 0.000 0.833 240 K CB 2.650 35.088 32.500 -0.103 0.000 1.378 240 K HN -0.259 nan 8.250 nan 0.000 0.432 241 V N 1.371 121.270 119.914 -0.026 0.000 2.656 241 V HA 0.747 4.868 4.120 0.003 0.000 0.307 241 V C -0.884 175.226 176.094 0.027 0.000 1.051 241 V CA -0.810 61.502 62.300 0.021 0.000 0.893 241 V CB 1.732 33.578 31.823 0.038 0.000 0.999 241 V HN 0.863 nan 8.190 nan 0.000 0.426 242 A N 4.649 127.517 122.820 0.081 0.000 2.332 242 A HA 0.836 5.158 4.320 0.003 0.000 0.300 242 A C -1.337 176.353 177.584 0.177 0.000 1.153 242 A CA -0.352 51.746 52.037 0.101 0.000 0.764 242 A CB 0.832 19.902 19.000 0.117 0.000 1.174 242 A HN 0.797 nan 8.150 nan 0.000 0.467 243 F N 2.020 121.991 119.950 0.035 0.000 2.508 243 F HA 0.757 5.286 4.527 0.003 0.000 0.325 243 F C -0.245 175.583 175.800 0.048 0.000 1.090 243 F CA -0.060 57.962 58.000 0.036 0.000 0.945 243 F CB 2.360 41.373 39.000 0.022 0.000 1.156 243 F HN 0.377 nan 8.300 nan 0.000 0.463 244 T N 4.333 118.293 114.554 -0.990 0.000 2.965 244 T HA 0.718 5.070 4.350 0.003 0.000 0.306 244 T C -0.253 173.795 174.700 -1.086 0.000 0.991 244 T CA -0.261 61.419 62.100 -0.701 0.000 1.001 244 T CB 1.001 69.691 68.868 -0.298 0.000 0.984 244 T HN 1.107 nan 8.240 nan 0.000 0.446 245 G N 1.928 110.287 108.800 -0.735 0.000 2.435 245 G HA2 0.484 4.445 3.960 0.003 0.000 0.228 245 G HA3 0.484 4.445 3.960 0.003 0.000 0.228 245 G C -0.672 174.231 174.900 0.006 0.000 1.198 245 G CA -0.303 44.574 45.100 -0.371 0.000 0.948 245 G HN 0.858 nan 8.290 nan 0.000 0.487 246 S N -0.203 115.577 115.700 0.132 0.000 2.576 246 S HA 0.407 4.878 4.470 0.003 0.000 0.276 246 S C 1.339 176.052 174.600 0.189 0.000 1.339 246 S CA 0.928 59.181 58.200 0.088 0.000 1.039 246 S CB 1.313 64.547 63.200 0.057 0.000 0.902 246 S HN 0.771 nan 8.310 nan 0.000 0.516 247 T N 1.423 116.069 114.554 0.153 0.000 2.759 247 T HA -0.174 4.177 4.350 0.003 0.000 0.269 247 T C 1.597 176.353 174.700 0.093 0.000 1.042 247 T CA 1.785 63.984 62.100 0.166 0.000 1.140 247 T CB -0.497 68.514 68.868 0.238 0.000 0.864 247 T HN 0.865 nan 8.240 nan 0.000 0.455 248 E N 0.441 120.687 120.200 0.076 0.000 2.038 248 E HA -0.157 4.195 4.350 0.003 0.000 0.195 248 E C 1.969 178.556 176.600 -0.021 0.000 1.000 248 E CA 1.117 57.534 56.400 0.029 0.000 0.803 248 E CB -0.056 29.667 29.700 0.038 0.000 0.750 248 E HN 0.289 nan 8.360 nan 0.000 0.448 249 I N 0.912 121.467 120.570 -0.024 0.000 2.546 249 I HA -0.089 4.082 4.170 0.003 0.000 0.255 249 I C 2.469 178.331 176.117 -0.425 0.000 1.163 249 I CA 1.187 62.380 61.300 -0.177 0.000 1.457 249 I CB -1.592 36.350 38.000 -0.096 0.000 1.092 249 I HN 0.233 nan 8.210 nan 0.000 0.434 250 G N 1.309 109.950 108.800 -0.265 0.000 2.442 250 G HA2 -0.238 3.723 3.960 0.003 0.000 0.219 250 G HA3 -0.238 3.723 3.960 0.003 0.000 0.219 250 G C 1.821 176.613 174.900 -0.181 0.000 1.141 250 G CA 0.289 45.245 45.100 -0.240 0.000 0.763 250 G HN 0.338 nan 8.290 nan 0.000 0.554 251 R N -0.103 120.329 120.500 -0.114 0.000 2.090 251 R HA 0.036 4.377 4.340 0.003 0.000 0.228 251 R C 2.572 178.807 176.300 -0.109 0.000 1.110 251 R CA 0.922 56.972 56.100 -0.083 0.000 0.973 251 R CB -0.682 29.588 30.300 -0.050 0.000 0.869 251 R HN 0.318 nan 8.270 nan 0.000 0.440 252 V N 1.885 121.713 119.914 -0.144 0.000 2.343 252 V HA -0.224 3.898 4.120 0.003 0.000 0.247 252 V C 2.425 178.425 176.094 -0.156 0.000 1.051 252 V CA 1.440 63.659 62.300 -0.135 0.000 1.036 252 V CB -0.378 31.362 31.823 -0.138 0.000 0.654 252 V HN 0.198 nan 8.190 nan 0.000 0.451 253 I N -0.103 120.318 120.570 -0.248 0.000 2.179 253 I HA -0.289 3.883 4.170 0.003 0.000 0.242 253 I C 2.521 178.564 176.117 -0.124 0.000 1.088 253 I CA 1.877 63.042 61.300 -0.225 0.000 1.357 253 I CB -1.234 36.541 38.000 -0.375 0.000 1.051 253 I HN 0.441 nan 8.210 nan 0.000 0.409 254 Q N 0.588 120.323 119.800 -0.109 0.000 2.124 254 Q HA -0.141 4.201 4.340 0.003 0.000 0.202 254 Q C 2.352 178.319 176.000 -0.055 0.000 0.977 254 Q CA 1.473 57.237 55.803 -0.065 0.000 0.850 254 Q CB 0.187 28.894 28.738 -0.052 0.000 0.901 254 Q HN 0.319 nan 8.270 nan 0.000 0.429 255 V N 0.774 120.651 119.914 -0.061 0.000 2.343 255 V HA -0.273 3.848 4.120 0.003 0.000 0.247 255 V C 2.321 178.389 176.094 -0.043 0.000 1.051 255 V CA 1.756 64.027 62.300 -0.049 0.000 1.036 255 V CB -1.031 30.762 31.823 -0.050 0.000 0.654 255 V HN 0.512 nan 8.190 nan 0.000 0.451 256 A N 0.026 122.816 122.820 -0.050 0.000 1.902 256 A HA -0.133 4.189 4.320 0.003 0.000 0.217 256 A C 2.425 179.993 177.584 -0.027 0.000 1.181 256 A CA 2.151 54.164 52.037 -0.038 0.000 0.623 256 A CB -0.773 18.202 19.000 -0.043 0.000 0.818 256 A HN 0.571 nan 8.150 nan 0.000 0.443 257 A N -0.572 122.230 122.820 -0.029 0.000 1.902 257 A HA 0.140 4.461 4.320 0.003 0.000 0.217 257 A C 2.403 179.975 177.584 -0.020 0.000 1.181 257 A CA 1.889 53.914 52.037 -0.020 0.000 0.623 257 A CB -1.331 17.655 19.000 -0.024 0.000 0.818 257 A HN 0.729 nan 8.150 nan 0.000 0.443 258 G N -0.911 107.874 108.800 -0.025 0.000 2.408 258 G HA2 -0.079 3.883 3.960 0.003 0.000 0.217 258 G HA3 -0.079 3.883 3.960 0.003 0.000 0.217 258 G C 1.743 176.630 174.900 -0.020 0.000 1.150 258 G CA 1.254 46.340 45.100 -0.023 0.000 0.776 258 G HN 0.498 nan 8.290 nan 0.000 0.542 259 S N 0.532 116.219 115.700 -0.021 0.000 2.406 259 S HA -0.032 4.439 4.470 0.003 0.000 0.228 259 S C 2.422 177.012 174.600 -0.016 0.000 1.020 259 S CA 1.142 59.330 58.200 -0.020 0.000 0.965 259 S CB -0.086 63.100 63.200 -0.023 0.000 0.798 259 S HN 0.640 nan 8.310 nan 0.000 0.488 260 S N 3.631 119.323 115.700 -0.013 0.000 2.574 260 S HA 0.062 4.534 4.470 0.003 0.000 0.160 260 S C 1.029 175.628 174.600 -0.002 0.000 1.125 260 S CA 0.238 58.434 58.200 -0.007 0.000 1.836 260 S CB -0.624 62.576 63.200 -0.000 0.000 0.514 260 S HN 0.513 nan 8.310 nan 0.000 0.411 261 N N 1.469 120.172 118.700 0.006 0.000 2.276 261 N HA 0.181 4.923 4.740 0.003 0.000 0.212 261 N C 0.168 175.677 175.510 -0.001 0.000 1.127 261 N CA -0.054 53.000 53.050 0.007 0.000 0.834 261 N CB -0.745 37.754 38.487 0.020 0.000 1.014 261 N HN 0.676 nan 8.380 nan 0.000 0.491 262 L N -0.479 120.740 121.223 -0.007 0.000 3.717 262 L HA -0.284 4.057 4.340 0.003 0.000 0.414 262 L C -0.113 176.748 176.870 -0.016 0.000 1.228 262 L CA 0.527 55.359 54.840 -0.013 0.000 0.918 262 L CB -1.695 40.356 42.059 -0.014 0.000 1.865 262 L HN 0.451 nan 8.230 nan 0.000 0.922 263 K N -0.227 120.164 120.400 -0.014 0.000 2.355 263 K HA 0.436 4.758 4.320 0.003 0.000 0.270 263 K C 0.362 176.943 176.600 -0.032 0.000 1.003 263 K CA -0.719 55.555 56.287 -0.021 0.000 0.957 263 K CB 0.483 32.974 32.500 -0.014 0.000 0.939 263 K HN -0.001 nan 8.250 nan 0.000 0.482 264 R N 1.109 121.581 120.500 -0.046 0.000 2.623 264 R HA 0.166 4.507 4.340 0.003 0.000 0.271 264 R C -0.559 175.703 176.300 -0.064 0.000 1.043 264 R CA -0.191 55.872 56.100 -0.061 0.000 1.083 264 R CB 0.645 30.894 30.300 -0.084 0.000 0.974 264 R HN 0.472 nan 8.270 nan 0.000 0.436 265 V N 1.385 121.265 119.914 -0.057 0.000 2.709 265 V HA 0.636 4.758 4.120 0.003 0.000 0.308 265 V C -0.312 175.758 176.094 -0.039 0.000 1.062 265 V CA -0.898 61.379 62.300 -0.039 0.000 0.901 265 V CB 2.150 33.960 31.823 -0.022 0.000 1.003 265 V HN 0.977 nan 8.190 nan 0.000 0.425 266 T N 2.100 116.642 114.554 -0.019 0.000 2.893 266 T HA 0.875 5.227 4.350 0.003 0.000 0.293 266 T C -1.139 173.605 174.700 0.073 0.000 1.027 266 T CA -0.701 61.398 62.100 -0.002 0.000 0.988 266 T CB 1.708 70.550 68.868 -0.043 0.000 1.043 266 T HN 0.440 nan 8.240 nan 0.000 0.461 267 L N 1.679 122.958 121.223 0.093 0.000 2.431 267 L HA 0.604 4.946 4.340 0.003 0.000 0.266 267 L C -0.476 176.484 176.870 0.149 0.000 0.978 267 L CA -0.899 54.043 54.840 0.171 0.000 0.822 267 L CB 2.448 44.613 42.059 0.177 0.000 1.310 267 L HN 0.648 nan 8.230 nan 0.000 0.409 268 E N 4.560 124.853 120.200 0.156 0.000 2.346 268 E HA 0.435 4.786 4.350 0.003 0.000 0.239 268 E C -0.635 176.033 176.600 0.114 0.000 0.943 268 E CA -0.201 56.288 56.400 0.149 0.000 0.751 268 E CB 1.695 31.506 29.700 0.186 0.000 1.241 268 E HN 0.478 nan 8.360 nan 0.000 0.423 269 L N -0.054 121.249 121.223 0.135 0.000 2.985 269 L HA 0.577 4.918 4.340 0.003 0.000 0.201 269 L C 1.345 178.241 176.870 0.043 0.000 1.291 269 L CA -0.813 54.097 54.840 0.117 0.000 1.141 269 L CB 0.040 42.200 42.059 0.167 0.000 2.131 269 L HN 0.334 nan 8.230 nan 0.000 0.538 270 G N -1.891 106.886 108.800 -0.038 0.000 2.531 270 G HA2 0.619 4.581 3.960 0.003 0.000 0.281 270 G HA3 0.619 4.581 3.960 0.003 0.000 0.281 270 G C -0.669 173.953 174.900 -0.464 0.000 1.382 270 G CA 0.016 44.989 45.100 -0.213 0.000 1.045 270 G HN 0.823 nan 8.290 nan 0.000 0.533 271 G N -1.907 106.479 108.800 -0.688 0.000 2.606 271 G HA2 0.490 4.451 3.960 0.003 0.000 0.300 271 G HA3 0.490 4.451 3.960 0.003 0.000 0.300 271 G C -1.508 173.084 174.900 -0.513 0.000 1.360 271 G CA -0.532 44.109 45.100 -0.765 0.000 0.783 271 G HN 0.614 nan 8.290 nan 0.000 0.484 272 K N 0.570 120.908 120.400 -0.104 0.000 3.262 272 K HA 0.442 4.763 4.320 0.003 0.000 0.166 272 K C -0.173 176.513 176.600 0.142 0.000 1.091 272 K CA -0.319 56.021 56.287 0.087 0.000 0.798 272 K CB 0.216 32.875 32.500 0.264 0.000 0.953 272 K HN 0.449 nan 8.250 nan 0.000 0.588 273 S N 3.608 119.393 115.700 0.142 0.000 2.537 273 S HA 0.165 4.636 4.470 0.003 0.000 0.286 273 S C -2.312 172.432 174.600 0.240 0.000 1.299 273 S CA -0.592 57.730 58.200 0.203 0.000 1.067 273 S CB 0.310 63.688 63.200 0.297 0.000 0.864 273 S HN 0.392 nan 8.310 nan 0.000 0.494 274 P HA 0.204 nan 4.420 nan 0.000 0.290 274 P C -1.114 176.389 177.300 0.338 0.000 1.276 274 P CA -0.645 62.651 63.100 0.327 0.000 0.808 274 P CB 0.510 32.381 31.700 0.284 0.000 0.966 275 N N 3.669 122.563 118.700 0.324 0.000 2.564 275 N HA 0.309 5.051 4.740 0.003 0.000 0.248 275 N C -0.558 175.111 175.510 0.265 0.000 0.986 275 N CA -0.615 52.624 53.050 0.315 0.000 0.921 275 N CB 0.367 38.926 38.487 0.120 0.000 1.136 275 N HN 0.315 nan 8.380 nan 0.000 0.509 276 I N 4.611 125.345 120.570 0.273 0.000 2.325 276 I HA 0.240 4.412 4.170 0.003 0.000 0.291 276 I C -0.138 176.144 176.117 0.275 0.000 1.019 276 I CA -0.586 60.840 61.300 0.210 0.000 1.302 276 I CB 0.908 38.930 38.000 0.036 0.000 1.401 276 I HN 0.388 nan 8.210 nan 0.000 0.485 277 I N 7.115 127.828 120.570 0.239 0.000 2.359 277 I HA 0.321 4.492 4.170 0.003 0.000 0.284 277 I C 0.166 176.452 176.117 0.280 0.000 1.018 277 I CA -0.507 60.900 61.300 0.178 0.000 1.173 277 I CB 0.889 38.780 38.000 -0.181 0.000 1.326 277 I HN 0.482 nan 8.210 nan 0.000 0.462 278 M N 3.507 123.293 119.600 0.311 0.000 2.227 278 M HA 0.198 4.680 4.480 0.003 0.000 0.316 278 M C 1.667 178.061 176.300 0.157 0.000 1.144 278 M CA -0.087 55.377 55.300 0.273 0.000 1.121 278 M CB 0.594 33.345 32.600 0.252 0.000 1.440 278 M HN 0.626 nan 8.290 nan 0.000 0.473 279 S N 0.324 116.077 115.700 0.087 0.000 2.419 279 S HA -0.153 4.319 4.470 0.003 0.000 0.233 279 S C 0.771 175.428 174.600 0.096 0.000 1.016 279 S CA 1.280 59.520 58.200 0.066 0.000 0.974 279 S CB -0.631 62.582 63.200 0.022 0.000 0.786 279 S HN 0.759 nan 8.310 nan 0.000 0.492 280 D N 1.916 122.381 120.400 0.109 0.000 2.325 280 D HA 0.410 5.052 4.640 0.003 0.000 0.234 280 D C 0.427 176.814 176.300 0.145 0.000 1.122 280 D CA 0.017 54.082 54.000 0.109 0.000 0.850 280 D CB -0.362 40.492 40.800 0.089 0.000 0.921 280 D HN 0.510 nan 8.370 nan 0.000 0.513 281 A N 0.294 123.228 122.820 0.189 0.000 2.322 281 A HA 0.313 4.635 4.320 0.003 0.000 0.269 281 A C -0.120 177.614 177.584 0.251 0.000 1.094 281 A CA -0.602 51.593 52.037 0.263 0.000 0.807 281 A CB 0.360 19.568 19.000 0.347 0.000 1.047 281 A HN 0.117 nan 8.150 nan 0.000 0.487 282 D N 1.937 122.516 120.400 0.300 0.000 2.342 282 D HA 0.153 4.795 4.640 0.003 0.000 0.260 282 D C 1.081 177.561 176.300 0.299 0.000 1.278 282 D CA -0.158 54.002 54.000 0.267 0.000 0.910 282 D CB 0.315 41.279 40.800 0.274 0.000 1.079 282 D HN 0.418 nan 8.370 nan 0.000 0.496 283 M N 3.658 123.388 119.600 0.216 0.000 2.163 283 M HA -0.229 4.252 4.480 0.003 0.000 0.258 283 M C 1.105 177.496 176.300 0.151 0.000 1.071 283 M CA 1.899 57.311 55.300 0.187 0.000 1.093 283 M CB -0.431 32.245 32.600 0.127 0.000 1.285 283 M HN 0.440 nan 8.290 nan 0.000 0.420 284 D N -1.076 119.408 120.400 0.141 0.000 2.116 284 D HA -0.264 4.377 4.640 0.003 0.000 0.193 284 D C 1.911 178.329 176.300 0.197 0.000 0.998 284 D CA 1.636 55.708 54.000 0.120 0.000 0.836 284 D CB -0.778 40.097 40.800 0.125 0.000 0.951 284 D HN 0.682 nan 8.370 nan 0.000 0.449 285 W N 1.654 123.006 121.300 0.087 0.000 2.355 285 W HA -0.169 4.493 4.660 0.002 0.000 0.309 285 W C 2.294 178.918 176.519 0.174 0.000 1.206 285 W CA 1.516 58.946 57.345 0.142 0.000 1.284 285 W CB -0.055 29.520 29.460 0.191 0.000 1.145 285 W HN -0.034 nan 8.180 nan 0.000 0.502 286 A N 0.277 123.228 122.820 0.219 0.000 1.908 286 A HA -0.194 4.127 4.320 0.003 0.000 0.218 286 A C 2.008 179.523 177.584 -0.115 0.000 1.181 286 A CA 2.199 54.181 52.037 -0.091 0.000 0.627 286 A CB -1.146 17.950 19.000 0.160 0.000 0.818 286 A HN 0.170 nan 8.150 nan 0.000 0.445 287 V N -0.232 119.617 119.914 -0.109 0.000 2.307 287 V HA -0.203 3.918 4.120 0.003 0.000 0.245 287 V C 2.612 178.575 176.094 -0.219 0.000 1.045 287 V CA 2.373 64.446 62.300 -0.378 0.000 1.024 287 V CB -0.603 30.954 31.823 -0.443 0.000 0.651 287 V HN 0.677 nan 8.190 nan 0.000 0.449 288 E N -0.255 119.844 120.200 -0.168 0.000 2.107 288 E HA -0.173 4.179 4.350 0.003 0.000 0.191 288 E C 2.283 178.797 176.600 -0.144 0.000 0.982 288 E CA 1.143 57.462 56.400 -0.135 0.000 0.809 288 E CB -0.185 29.443 29.700 -0.119 0.000 0.756 288 E HN 0.468 nan 8.360 nan 0.000 0.459 289 Q N -0.422 119.176 119.800 -0.337 0.000 2.123 289 Q HA 0.018 4.359 4.340 0.003 0.000 0.199 289 Q C 2.101 178.022 176.000 -0.133 0.000 0.966 289 Q CA 1.319 56.945 55.803 -0.294 0.000 0.845 289 Q CB -0.324 28.175 28.738 -0.397 0.000 0.907 289 Q HN 0.364 nan 8.270 nan 0.000 0.439 290 A N 0.049 122.748 122.820 -0.201 0.000 1.933 290 A HA -0.225 4.096 4.320 0.003 0.000 0.218 290 A C 1.888 179.453 177.584 -0.030 0.000 1.175 290 A CA 1.873 53.830 52.037 -0.135 0.000 0.628 290 A CB -0.721 18.336 19.000 0.095 0.000 0.814 290 A HN 0.469 nan 8.150 nan 0.000 0.444 291 H N -1.692 117.376 119.070 -0.003 0.000 2.321 291 H HA -0.133 4.425 4.556 0.003 0.000 0.300 291 H C 1.694 177.153 175.328 0.218 0.000 1.087 291 H CA 2.157 58.307 56.048 0.170 0.000 1.319 291 H CB -0.382 29.434 29.762 0.090 0.000 1.379 291 H HN 0.460 nan 8.280 nan 0.000 0.501 292 F N 0.748 120.730 119.950 0.053 0.000 2.134 292 F HA -0.107 4.422 4.527 0.002 0.000 0.299 292 F C 2.493 178.242 175.800 -0.084 0.000 1.097 292 F CA 1.319 59.325 58.000 0.010 0.000 1.264 292 F CB -0.636 38.331 39.000 -0.054 0.000 1.001 292 F HN 0.288 nan 8.300 nan 0.000 0.479 293 A N 0.121 122.797 122.820 -0.241 0.000 1.978 293 A HA -0.180 4.142 4.320 0.003 0.000 0.220 293 A C 2.093 179.372 177.584 -0.509 0.000 1.170 293 A CA 2.088 53.730 52.037 -0.657 0.000 0.636 293 A CB -0.911 17.336 19.000 -1.256 0.000 0.810 293 A HN 0.599 nan 8.150 nan 0.000 0.448 294 L N -3.115 117.849 121.223 -0.431 0.000 2.356 294 L HA 0.308 4.650 4.340 0.003 0.000 0.193 294 L C 1.961 178.520 176.870 -0.518 0.000 1.087 294 L CA 0.711 55.256 54.840 -0.491 0.000 0.817 294 L CB -0.056 41.609 42.059 -0.656 0.000 1.035 294 L HN 0.265 nan 8.230 nan 0.000 0.482 295 F N -0.343 119.405 119.950 -0.336 0.000 2.546 295 F HA -0.061 4.467 4.527 0.003 0.000 0.298 295 F C 0.989 176.666 175.800 -0.205 0.000 1.120 295 F CA 0.208 58.027 58.000 -0.301 0.000 1.456 295 F CB -0.513 38.204 39.000 -0.472 0.000 1.088 295 F HN -0.032 nan 8.300 nan 0.000 0.572 296 F N 2.151 121.908 119.950 -0.321 0.000 2.623 296 F HA -0.053 4.475 4.527 0.002 0.000 0.383 296 F C 1.192 176.864 175.800 -0.213 0.000 1.077 296 F CA -0.187 57.594 58.000 -0.365 0.000 1.268 296 F CB 0.124 38.669 39.000 -0.759 0.000 1.053 296 F HN 0.078 nan 8.300 nan 0.000 0.571 297 N N 3.648 121.888 118.700 -0.766 0.000 2.740 297 N HA -0.295 4.447 4.740 0.003 0.000 0.248 297 N C -0.020 175.222 175.510 -0.448 0.000 1.062 297 N CA 1.396 53.984 53.050 -0.770 0.000 0.704 297 N CB -1.087 36.693 38.487 -1.177 0.000 0.968 297 N HN 0.797 nan 8.380 nan 0.000 0.547 298 Q N -2.172 117.486 119.800 -0.238 0.000 2.480 298 Q HA -0.168 4.174 4.340 0.003 0.000 0.265 298 Q C 1.185 177.087 176.000 -0.163 0.000 1.072 298 Q CA 2.267 57.995 55.803 -0.126 0.000 1.018 298 Q CB -1.797 26.867 28.738 -0.124 0.000 1.433 298 Q HN 1.222 nan 8.270 nan 0.000 0.513 299 G N -1.046 107.613 108.800 -0.235 0.000 2.184 299 G HA2 -0.391 3.570 3.960 0.003 0.000 0.264 299 G HA3 -0.391 3.570 3.960 0.003 0.000 0.264 299 G C 0.154 174.759 174.900 -0.491 0.000 0.975 299 G CA 0.438 45.357 45.100 -0.302 0.000 0.642 299 G HN 0.471 nan 8.290 nan 0.000 0.536 300 Q N -0.060 119.351 119.800 -0.648 0.000 3.170 300 Q HA 0.458 4.800 4.340 0.003 0.000 0.346 300 Q C 0.134 175.388 176.000 -1.242 0.000 1.333 300 Q CA 0.085 55.130 55.803 -1.262 0.000 0.958 300 Q CB 0.546 28.886 28.738 -0.662 0.000 1.600 300 Q HN 0.425 nan 8.270 nan 0.000 0.482 301 C N -0.162 118.638 119.300 -0.833 0.000 2.482 301 C HA 0.323 4.784 4.460 0.003 0.000 0.317 301 C C 2.083 177.181 174.990 0.180 0.000 1.197 301 C CA -0.733 58.214 59.018 -0.118 0.000 1.432 301 C CB 0.277 28.123 27.740 0.178 0.000 2.062 301 C HN 0.951 nan 8.230 nan 0.000 0.471 302 C N 2.037 121.589 119.300 0.421 0.000 2.413 302 C HA -0.089 4.373 4.460 0.003 0.000 0.276 302 C C 2.185 177.392 174.990 0.363 0.000 1.248 302 C CA 1.654 60.933 59.018 0.435 0.000 1.742 302 C CB -2.390 25.560 27.740 0.350 0.000 2.017 302 C HN 1.013 nan 8.230 nan 0.000 0.481 303 C N 1.622 121.217 119.300 0.492 0.000 2.559 303 C HA 0.704 5.166 4.460 0.003 0.000 0.300 303 C C 1.399 176.709 174.990 0.533 0.000 1.288 303 C CA -0.909 58.430 59.018 0.535 0.000 1.699 303 C CB -2.633 25.598 27.740 0.818 0.000 1.819 303 C HN 0.766 nan 8.230 nan 0.000 0.600 304 A N 1.193 124.222 122.820 0.347 0.000 2.567 304 A HA 0.442 4.764 4.320 0.003 0.000 0.240 304 A C 1.125 178.808 177.584 0.165 0.000 1.053 304 A CA 0.826 52.982 52.037 0.197 0.000 0.755 304 A CB -0.134 18.875 19.000 0.015 0.000 0.978 304 A HN 1.096 nan 8.150 nan 0.000 0.507 305 G N 1.908 110.693 108.800 -0.025 0.000 2.821 305 G HA2 0.335 4.297 3.960 0.003 0.000 0.289 305 G HA3 0.335 4.297 3.960 0.003 0.000 0.289 305 G C 0.905 175.742 174.900 -0.105 0.000 0.771 305 G CA 0.357 45.411 45.100 -0.077 0.000 1.908 305 G HN 1.164 nan 8.290 nan 0.000 0.539 306 S N 1.259 116.944 115.700 -0.024 0.000 2.593 306 S HA 0.162 4.634 4.470 0.003 0.000 0.217 306 S C 1.009 175.576 174.600 -0.055 0.000 0.966 306 S CA -0.230 57.931 58.200 -0.065 0.000 0.914 306 S CB 0.446 63.619 63.200 -0.046 0.000 0.776 306 S HN 0.427 nan 8.310 nan 0.000 0.523 307 R N 1.970 122.458 120.500 -0.020 0.000 2.513 307 R HA 0.279 4.621 4.340 0.003 0.000 0.283 307 R C -1.202 175.039 176.300 -0.098 0.000 1.535 307 R CA -0.098 55.940 56.100 -0.103 0.000 1.315 307 R CB 1.175 31.470 30.300 -0.007 0.000 1.163 307 R HN 0.150 nan 8.270 nan 0.000 0.573 308 T N 3.709 118.178 114.554 -0.141 0.000 2.782 308 T HA 0.235 4.587 4.350 0.003 0.000 0.298 308 T C -0.079 174.553 174.700 -0.112 0.000 0.944 308 T CA 0.012 62.069 62.100 -0.072 0.000 1.001 308 T CB -0.188 68.651 68.868 -0.048 0.000 0.932 308 T HN 0.141 nan 8.240 nan 0.000 0.524 309 F N 2.471 122.435 119.950 0.022 0.000 2.410 309 F HA 0.470 4.999 4.527 0.002 0.000 0.348 309 F C 0.395 176.326 175.800 0.219 0.000 1.106 309 F CA -0.717 57.367 58.000 0.140 0.000 1.163 309 F CB 0.895 39.886 39.000 -0.015 0.000 1.129 309 F HN 0.178 nan 8.300 nan 0.000 0.516 310 V N 3.609 123.784 119.914 0.436 0.000 2.588 310 V HA 0.260 4.382 4.120 0.003 0.000 0.304 310 V C -0.245 175.812 176.094 -0.062 0.000 1.042 310 V CA -1.106 61.267 62.300 0.122 0.000 0.877 310 V CB 1.695 33.390 31.823 -0.213 0.000 0.996 310 V HN 0.573 nan 8.190 nan 0.000 0.425 311 Q N 2.841 122.373 119.800 -0.446 0.000 2.337 311 Q HA 0.048 4.390 4.340 0.003 0.000 0.270 311 Q C 1.406 177.224 176.000 -0.303 0.000 1.002 311 Q CA 0.269 55.552 55.803 -0.867 0.000 0.888 311 Q CB 1.214 29.592 28.738 -0.600 0.000 1.222 311 Q HN 1.013 nan 8.270 nan 0.000 0.400 312 E N 2.773 122.802 120.200 -0.284 0.000 2.147 312 E HA -0.278 4.074 4.350 0.003 0.000 0.199 312 E C 0.310 176.904 176.600 -0.010 0.000 1.005 312 E CA 1.756 58.095 56.400 -0.102 0.000 0.810 312 E CB 0.053 29.675 29.700 -0.129 0.000 0.736 312 E HN 0.548 nan 8.360 nan 0.000 0.460 313 D N 1.067 121.442 120.400 -0.042 0.000 2.219 313 D HA -0.084 4.557 4.640 0.003 0.000 0.205 313 D C 1.969 178.296 176.300 0.045 0.000 0.970 313 D CA 1.355 55.356 54.000 0.003 0.000 0.851 313 D CB -0.011 40.783 40.800 -0.011 0.000 0.943 313 D HN 0.618 nan 8.370 nan 0.000 0.488 314 I N -3.434 117.169 120.570 0.056 0.000 4.081 314 I HA 0.190 4.362 4.170 0.003 0.000 0.333 314 I C 1.699 177.901 176.117 0.141 0.000 1.413 314 I CA -0.590 60.767 61.300 0.095 0.000 1.110 314 I CB -0.035 38.023 38.000 0.097 0.000 1.082 314 I HN -0.250 nan 8.210 nan 0.000 0.402 315 Y N 2.693 123.008 120.300 0.024 0.000 2.070 315 Y HA -0.294 4.257 4.550 0.002 0.000 0.280 315 Y C 2.094 178.063 175.900 0.114 0.000 1.148 315 Y CA 2.352 60.483 58.100 0.051 0.000 1.125 315 Y CB -0.068 38.395 38.460 0.006 0.000 0.975 315 Y HN 0.224 nan 8.280 nan 0.000 0.492 316 D N 0.069 120.596 120.400 0.212 0.000 2.104 316 D HA -0.234 4.408 4.640 0.003 0.000 0.194 316 D C 2.079 178.395 176.300 0.026 0.000 0.994 316 D CA 1.800 55.869 54.000 0.115 0.000 0.830 316 D CB -0.518 40.370 40.800 0.148 0.000 0.959 316 D HN 0.616 nan 8.370 nan 0.000 0.452 317 E N -0.428 119.804 120.200 0.054 0.000 2.051 317 E HA -0.184 4.168 4.350 0.003 0.000 0.192 317 E C 2.107 178.711 176.600 0.006 0.000 0.991 317 E CA 0.537 56.955 56.400 0.031 0.000 0.799 317 E CB -0.245 29.487 29.700 0.053 0.000 0.748 317 E HN 0.219 nan 8.360 nan 0.000 0.449 318 F N 0.705 120.597 119.950 -0.096 0.000 2.126 318 F HA -0.229 4.299 4.527 0.003 0.000 0.299 318 F C 2.079 177.781 175.800 -0.163 0.000 1.096 318 F CA 1.380 59.309 58.000 -0.119 0.000 1.255 318 F CB -0.137 38.787 39.000 -0.128 0.000 0.997 318 F HN -0.097 nan 8.300 nan 0.000 0.479 319 V N 0.302 120.191 119.914 -0.041 0.000 2.307 319 V HA -0.297 3.824 4.120 0.003 0.000 0.245 319 V C 2.347 178.372 176.094 -0.114 0.000 1.045 319 V CA 2.231 64.461 62.300 -0.118 0.000 1.024 319 V CB -0.722 30.944 31.823 -0.261 0.000 0.651 319 V HN 0.421 nan 8.190 nan 0.000 0.449 320 E N 0.281 120.425 120.200 -0.094 0.000 2.058 320 E HA -0.273 4.079 4.350 0.003 0.000 0.194 320 E C 2.464 178.996 176.600 -0.114 0.000 0.997 320 E CA 1.651 58.005 56.400 -0.077 0.000 0.801 320 E CB -0.062 29.609 29.700 -0.048 0.000 0.746 320 E HN 0.528 nan 8.360 nan 0.000 0.450 321 R N -0.064 120.337 120.500 -0.165 0.000 2.075 321 R HA -0.044 4.298 4.340 0.003 0.000 0.232 321 R C 2.668 178.822 176.300 -0.244 0.000 1.126 321 R CA 1.376 57.354 56.100 -0.204 0.000 0.963 321 R CB -0.176 29.977 30.300 -0.245 0.000 0.858 321 R HN 0.065 nan 8.270 nan 0.000 0.435 322 S N 0.384 115.897 115.700 -0.311 0.000 2.368 322 S HA -0.094 4.378 4.470 0.003 0.000 0.225 322 S C 2.095 176.639 174.600 -0.094 0.000 1.030 322 S CA 1.174 59.236 58.200 -0.230 0.000 0.999 322 S CB -0.090 62.976 63.200 -0.224 0.000 0.844 322 S HN 0.074 nan 8.310 nan 0.000 0.459 323 V N 1.923 121.785 119.914 -0.087 0.000 2.358 323 V HA -0.165 3.956 4.120 0.003 0.000 0.246 323 V C 2.620 178.662 176.094 -0.086 0.000 1.047 323 V CA 1.636 63.901 62.300 -0.059 0.000 1.035 323 V CB -1.177 30.616 31.823 -0.050 0.000 0.658 323 V HN 0.533 nan 8.190 nan 0.000 0.452 324 A N 0.353 123.110 122.820 -0.105 0.000 1.933 324 A HA -0.236 4.086 4.320 0.003 0.000 0.218 324 A C 2.309 179.803 177.584 -0.150 0.000 1.175 324 A CA 2.070 54.040 52.037 -0.112 0.000 0.628 324 A CB -0.483 18.454 19.000 -0.105 0.000 0.814 324 A HN 0.456 nan 8.150 nan 0.000 0.444 325 R N 0.180 120.562 120.500 -0.197 0.000 2.075 325 R HA 0.064 4.405 4.340 0.003 0.000 0.232 325 R C 2.103 178.194 176.300 -0.348 0.000 1.126 325 R CA 1.821 57.730 56.100 -0.319 0.000 0.963 325 R CB -0.865 29.183 30.300 -0.419 0.000 0.858 325 R HN 0.361 nan 8.270 nan 0.000 0.435 326 A N 0.605 123.301 122.820 -0.207 0.000 1.930 326 A HA -0.118 4.203 4.320 0.003 0.000 0.217 326 A C 1.982 179.455 177.584 -0.186 0.000 1.175 326 A CA 1.551 53.464 52.037 -0.206 0.000 0.627 326 A CB -0.371 18.561 19.000 -0.114 0.000 0.815 326 A HN 0.362 nan 8.150 nan 0.000 0.443 327 K N 0.300 120.619 120.400 -0.135 0.000 2.097 327 K HA -0.097 4.224 4.320 0.003 0.000 0.205 327 K C 2.184 178.721 176.600 -0.105 0.000 1.050 327 K CA 1.530 57.755 56.287 -0.104 0.000 0.938 327 K CB -0.140 32.312 32.500 -0.082 0.000 0.718 327 K HN 0.657 nan 8.250 nan 0.000 0.442 328 S N 0.709 116.333 115.700 -0.127 0.000 2.522 328 S HA -0.052 4.419 4.470 0.003 0.000 0.227 328 S C 0.932 175.466 174.600 -0.111 0.000 0.986 328 S CA -0.108 58.025 58.200 -0.112 0.000 0.929 328 S CB -0.158 62.970 63.200 -0.119 0.000 0.769 328 S HN 0.157 nan 8.310 nan 0.000 0.529 329 R N 2.289 122.706 120.500 -0.139 0.000 2.457 329 R HA 0.168 4.509 4.340 0.003 0.000 0.335 329 R C -0.908 175.358 176.300 -0.056 0.000 1.003 329 R CA -0.133 55.906 56.100 -0.102 0.000 1.003 329 R CB -0.149 30.071 30.300 -0.134 0.000 0.950 329 R HN 0.158 nan 8.270 nan 0.000 0.428 330 V N 6.233 126.129 119.914 -0.030 0.000 2.485 330 V HA 0.021 4.143 4.120 0.003 0.000 0.287 330 V C 0.309 176.410 176.094 0.011 0.000 1.022 330 V CA 0.057 62.348 62.300 -0.015 0.000 1.067 330 V CB 1.053 32.871 31.823 -0.008 0.000 0.967 330 V HN 0.450 nan 8.190 nan 0.000 0.479 331 V N 4.981 124.900 119.914 0.008 0.000 2.483 331 V HA 0.997 5.119 4.120 0.003 0.000 0.295 331 V C 0.639 176.721 176.094 -0.020 0.000 1.035 331 V CA 0.611 62.944 62.300 0.055 0.000 0.896 331 V CB 1.192 33.067 31.823 0.087 0.000 0.986 331 V HN 1.152 nan 8.190 nan 0.000 0.447 332 G N 3.344 112.157 108.800 0.022 0.000 2.356 332 G HA2 0.142 4.103 3.960 0.003 0.000 0.281 332 G HA3 0.142 4.103 3.960 0.003 0.000 0.281 332 G C -1.066 173.862 174.900 0.046 0.000 1.246 332 G CA -0.805 44.206 45.100 -0.149 0.000 0.889 332 G HN 0.602 nan 8.290 nan 0.000 0.486 333 N N 2.121 120.819 118.700 -0.004 0.000 2.434 333 N HA 0.200 4.942 4.740 0.003 0.000 0.268 333 N C -0.612 174.966 175.510 0.113 0.000 1.256 333 N CA -1.380 51.737 53.050 0.112 0.000 0.914 333 N CB 1.408 39.944 38.487 0.081 0.000 1.088 333 N HN 0.144 nan 8.380 nan 0.000 0.478 334 P HA -0.149 nan 4.420 nan 0.000 0.223 334 P C 0.712 177.936 177.300 -0.127 0.000 1.144 334 P CA 1.246 64.306 63.100 -0.066 0.000 0.783 334 P CB -0.051 31.529 31.700 -0.201 0.000 0.771 335 F N -0.418 119.572 119.950 0.068 0.000 2.789 335 F HA 0.110 4.639 4.527 0.003 0.000 0.300 335 F C 1.293 177.106 175.800 0.021 0.000 1.132 335 F CA -0.069 57.947 58.000 0.027 0.000 1.404 335 F CB 0.030 38.999 39.000 -0.053 0.000 1.114 335 F HN -0.140 nan 8.300 nan 0.000 0.584 336 D N 0.166 120.671 120.400 0.175 0.000 2.277 336 D HA 0.019 4.660 4.640 0.003 0.000 0.249 336 D C 1.243 177.605 176.300 0.103 0.000 1.134 336 D CA 0.230 54.296 54.000 0.110 0.000 0.863 336 D CB 1.555 42.395 40.800 0.067 0.000 1.143 336 D HN 0.142 nan 8.370 nan 0.000 0.458 337 S N 3.880 119.639 115.700 0.099 0.000 2.402 337 S HA -0.242 4.229 4.470 0.003 0.000 0.233 337 S C 1.491 176.133 174.600 0.070 0.000 1.030 337 S CA 1.042 59.299 58.200 0.095 0.000 1.003 337 S CB -0.088 63.160 63.200 0.080 0.000 0.813 337 S HN 0.499 nan 8.310 nan 0.000 0.477 338 K N 1.074 121.504 120.400 0.051 0.000 2.283 338 K HA 0.067 4.388 4.320 0.003 0.000 0.202 338 K C 0.353 176.976 176.600 0.038 0.000 1.048 338 K CA 0.836 57.144 56.287 0.035 0.000 0.948 338 K CB -0.406 32.104 32.500 0.018 0.000 0.742 338 K HN 0.305 nan 8.250 nan 0.000 0.458 339 T N 1.981 116.565 114.554 0.050 0.000 2.784 339 T HA 0.009 4.360 4.350 0.003 0.000 0.291 339 T C 0.698 175.438 174.700 0.067 0.000 0.942 339 T CA 0.295 62.429 62.100 0.055 0.000 1.161 339 T CB 0.742 69.650 68.868 0.066 0.000 0.885 339 T HN 0.204 nan 8.240 nan 0.000 0.534 340 E N 2.115 122.355 120.200 0.066 0.000 2.251 340 E HA 0.043 4.394 4.350 0.003 0.000 0.194 340 E C 0.863 177.517 176.600 0.090 0.000 0.964 340 E CA 0.234 56.686 56.400 0.088 0.000 0.868 340 E CB 0.536 30.286 29.700 0.084 0.000 0.828 340 E HN 0.554 nan 8.360 nan 0.000 0.481 341 Q N 0.348 120.197 119.800 0.082 0.000 2.310 341 Q HA 0.415 4.757 4.340 0.003 0.000 0.270 341 Q C -0.516 175.561 176.000 0.128 0.000 1.025 341 Q CA -0.613 55.240 55.803 0.084 0.000 0.772 341 Q CB 1.746 30.537 28.738 0.089 0.000 1.253 341 Q HN 0.131 nan 8.270 nan 0.000 0.450 342 G N 3.265 112.105 108.800 0.067 0.000 2.574 342 G HA2 0.582 4.543 3.960 0.003 0.000 0.248 342 G HA3 0.582 4.543 3.960 0.003 0.000 0.248 342 G C -2.528 172.281 174.900 -0.151 0.000 1.422 342 G CA -0.898 44.242 45.100 0.066 0.000 1.051 342 G HN 0.564 nan 8.290 nan 0.000 0.560 343 P HA 0.254 nan 4.420 nan 0.000 0.281 343 P C -0.958 176.138 177.300 -0.340 0.000 1.281 343 P CA -0.473 62.107 63.100 -0.867 0.000 0.811 343 P CB 1.198 32.108 31.700 -1.317 0.000 1.154 344 Q N -0.046 119.641 119.800 -0.189 0.000 2.368 344 Q HA 0.067 4.408 4.340 0.003 0.000 0.237 344 Q C 1.399 177.286 176.000 -0.187 0.000 0.987 344 Q CA -0.386 55.355 55.803 -0.104 0.000 0.896 344 Q CB 0.559 29.312 28.738 0.026 0.000 1.241 344 Q HN 0.219 nan 8.270 nan 0.000 0.485 345 V N 0.945 120.672 119.914 -0.312 0.000 2.317 345 V HA -0.261 3.860 4.120 0.003 0.000 0.251 345 V C 0.427 176.271 176.094 -0.418 0.000 1.065 345 V CA 2.894 64.918 62.300 -0.460 0.000 1.049 345 V CB -0.076 31.118 31.823 -1.047 0.000 0.651 345 V HN 1.015 nan 8.190 nan 0.000 0.450 346 D N -3.509 116.571 120.400 -0.532 0.000 2.768 346 D HA 0.130 4.771 4.640 0.003 0.000 0.327 346 D C 0.687 176.369 176.300 -1.029 0.000 1.302 346 D CA 0.006 53.590 54.000 -0.693 0.000 0.897 346 D CB 0.736 41.245 40.800 -0.485 0.000 1.420 346 D HN 0.035 nan 8.370 nan 0.000 0.494 347 E N -0.575 118.934 120.200 -1.152 0.000 2.077 347 E HA -0.154 4.198 4.350 0.003 0.000 0.193 347 E C 1.280 177.737 176.600 -0.238 0.000 0.989 347 E CA 1.922 57.875 56.400 -0.745 0.000 0.800 347 E CB -0.108 29.362 29.700 -0.383 0.000 0.746 347 E HN 0.517 nan 8.360 nan 0.000 0.452 348 T N 1.196 115.621 114.554 -0.215 0.000 2.665 348 T HA -0.197 4.155 4.350 0.003 0.000 0.268 348 T C 1.811 176.475 174.700 -0.061 0.000 1.035 348 T CA 1.358 63.394 62.100 -0.106 0.000 1.151 348 T CB -0.202 68.608 68.868 -0.096 0.000 0.862 348 T HN 0.160 nan 8.240 nan 0.000 0.438 349 Q N 0.010 119.750 119.800 -0.099 0.000 2.079 349 Q HA -0.006 4.336 4.340 0.003 0.000 0.200 349 Q C 2.087 178.128 176.000 0.069 0.000 0.974 349 Q CA 1.081 56.886 55.803 0.003 0.000 0.840 349 Q CB -0.757 27.947 28.738 -0.057 0.000 0.898 349 Q HN 0.552 nan 8.270 nan 0.000 0.430 350 F N 2.003 121.863 119.950 -0.151 0.000 2.065 350 F HA -0.267 4.261 4.527 0.002 0.000 0.298 350 F C 2.030 177.825 175.800 -0.010 0.000 1.112 350 F CA 1.815 59.773 58.000 -0.070 0.000 1.212 350 F CB -0.115 38.813 39.000 -0.120 0.000 0.975 350 F HN -0.019 nan 8.300 nan 0.000 0.476 351 K N 0.040 120.401 120.400 -0.065 0.000 2.057 351 K HA -0.198 4.123 4.320 0.003 0.000 0.206 351 K C 2.253 178.784 176.600 -0.115 0.000 1.050 351 K CA 1.485 57.678 56.287 -0.157 0.000 0.935 351 K CB -0.307 32.165 32.500 -0.047 0.000 0.715 351 K HN 0.242 nan 8.250 nan 0.000 0.439 352 K N 1.393 121.770 120.400 -0.039 0.000 2.063 352 K HA -0.148 4.173 4.320 0.003 0.000 0.208 352 K C 2.005 178.643 176.600 0.064 0.000 1.048 352 K CA 1.336 57.617 56.287 -0.010 0.000 0.928 352 K CB -0.081 32.467 32.500 0.081 0.000 0.713 352 K HN 0.068 nan 8.250 nan 0.000 0.442 353 I N 1.244 121.882 120.570 0.113 0.000 2.226 353 I HA -0.300 3.872 4.170 0.003 0.000 0.245 353 I C 2.218 178.390 176.117 0.092 0.000 1.100 353 I CA 1.055 62.460 61.300 0.175 0.000 1.374 353 I CB -0.212 37.864 38.000 0.127 0.000 1.057 353 I HN 0.178 nan 8.210 nan 0.000 0.413 354 L N 0.408 121.590 121.223 -0.068 0.000 2.131 354 L HA -0.133 4.208 4.340 0.003 0.000 0.210 354 L C 2.681 179.523 176.870 -0.045 0.000 1.092 354 L CA 1.423 56.204 54.840 -0.098 0.000 0.759 354 L CB -1.139 40.764 42.059 -0.260 0.000 0.903 354 L HN 0.329 nan 8.230 nan 0.000 0.435 355 G N -0.912 107.836 108.800 -0.087 0.000 2.421 355 G HA2 -0.285 3.676 3.960 0.003 0.000 0.216 355 G HA3 -0.285 3.676 3.960 0.003 0.000 0.216 355 G C 1.382 176.207 174.900 -0.125 0.000 1.171 355 G CA 0.600 45.614 45.100 -0.143 0.000 0.775 355 G HN 0.301 nan 8.290 nan 0.000 0.543 356 Y N 0.481 120.781 120.300 0.001 0.000 2.242 356 Y HA 0.010 4.562 4.550 0.002 0.000 0.291 356 Y C 2.780 178.691 175.900 0.018 0.000 1.137 356 Y CA 0.579 58.682 58.100 0.004 0.000 1.181 356 Y CB -0.049 38.424 38.460 0.022 0.000 0.989 356 Y HN 0.117 nan 8.280 nan 0.000 0.527 357 I N 0.099 120.807 120.570 0.231 0.000 2.179 357 I HA -0.360 3.811 4.170 0.003 0.000 0.242 357 I C 1.759 178.004 176.117 0.214 0.000 1.088 357 I CA 1.743 63.219 61.300 0.294 0.000 1.357 357 I CB -0.527 37.616 38.000 0.239 0.000 1.051 357 I HN 0.328 nan 8.210 nan 0.000 0.409 358 N N 0.027 118.790 118.700 0.104 0.000 2.069 358 N HA -0.171 4.570 4.740 0.003 0.000 0.191 358 N C 1.685 177.211 175.510 0.027 0.000 1.031 358 N CA 1.989 55.074 53.050 0.058 0.000 0.852 358 N CB -0.101 38.390 38.487 0.006 0.000 1.018 358 N HN 0.261 nan 8.380 nan 0.000 0.423 359 T N -0.433 114.121 114.554 0.000 0.000 2.759 359 T HA -0.116 4.235 4.350 0.003 0.000 0.269 359 T C 1.913 176.569 174.700 -0.073 0.000 1.042 359 T CA 1.278 63.363 62.100 -0.024 0.000 1.140 359 T CB -0.720 68.146 68.868 -0.004 0.000 0.864 359 T HN 0.442 nan 8.240 nan 0.000 0.455 360 G N 1.677 110.382 108.800 -0.158 0.000 2.421 360 G HA2 -0.199 3.762 3.960 0.003 0.000 0.216 360 G HA3 -0.199 3.762 3.960 0.003 0.000 0.216 360 G C 1.602 176.305 174.900 -0.327 0.000 1.171 360 G CA 0.678 45.479 45.100 -0.497 0.000 0.775 360 G HN 0.441 nan 8.290 nan 0.000 0.543 361 K N -0.289 120.088 120.400 -0.038 0.000 2.057 361 K HA -0.065 4.256 4.320 0.003 0.000 0.206 361 K C 2.567 179.190 176.600 0.038 0.000 1.050 361 K CA 1.240 57.597 56.287 0.116 0.000 0.935 361 K CB -0.149 32.457 32.500 0.176 0.000 0.715 361 K HN 0.197 nan 8.250 nan 0.000 0.439 362 Q N 1.523 121.328 119.800 0.008 0.000 2.096 362 Q HA -0.175 4.167 4.340 0.003 0.000 0.204 362 Q C 1.196 177.189 176.000 -0.011 0.000 0.982 362 Q CA 1.720 57.522 55.803 -0.001 0.000 0.850 362 Q CB 0.092 28.823 28.738 -0.011 0.000 0.901 362 Q HN 0.321 nan 8.270 nan 0.000 0.422 363 E N -1.894 118.284 120.200 -0.037 0.000 2.511 363 E HA 0.098 4.449 4.350 0.003 0.000 0.196 363 E C 0.628 177.213 176.600 -0.026 0.000 1.066 363 E CA 0.401 56.779 56.400 -0.038 0.000 0.871 363 E CB 0.204 29.867 29.700 -0.062 0.000 0.863 363 E HN 0.528 nan 8.360 nan 0.000 0.520 364 G N 1.088 109.882 108.800 -0.011 0.000 2.144 364 G HA2 -0.268 3.693 3.960 0.003 0.000 0.218 364 G HA3 -0.268 3.693 3.960 0.003 0.000 0.218 364 G C 0.283 175.203 174.900 0.032 0.000 0.988 364 G CA -0.101 45.009 45.100 0.017 0.000 0.659 364 G HN 0.434 nan 8.290 nan 0.000 0.522 365 A N 0.335 123.153 122.820 -0.002 0.000 2.454 365 A HA 0.584 4.906 4.320 0.003 0.000 0.260 365 A C 0.728 178.474 177.584 0.270 0.000 1.106 365 A CA 0.446 52.508 52.037 0.042 0.000 0.780 365 A CB 0.333 19.184 19.000 -0.248 0.000 1.044 365 A HN 0.501 nan 8.150 nan 0.000 0.498 366 K N 2.941 123.501 120.400 0.267 0.000 2.307 366 K HA 0.126 4.447 4.320 0.003 0.000 0.285 366 K C -0.433 176.329 176.600 0.271 0.000 1.073 366 K CA -0.300 56.132 56.287 0.241 0.000 0.996 366 K CB -0.173 32.426 32.500 0.165 0.000 0.994 366 K HN 0.615 nan 8.250 nan 0.000 0.452 367 L N 6.266 127.610 121.223 0.201 0.000 2.530 367 L HA 0.020 4.362 4.340 0.003 0.000 0.273 367 L C 0.436 177.242 176.870 -0.107 0.000 1.141 367 L CA 0.594 55.347 54.840 -0.146 0.000 0.905 367 L CB 0.395 42.376 42.059 -0.130 0.000 1.202 367 L HN 0.740 nan 8.230 nan 0.000 0.473 368 L N 4.801 125.935 121.223 -0.149 0.000 2.354 368 L HA 0.188 4.529 4.340 0.003 0.000 0.212 368 L C 0.648 177.467 176.870 -0.085 0.000 1.091 368 L CA 0.336 55.134 54.840 -0.071 0.000 0.828 368 L CB -0.109 41.933 42.059 -0.028 0.000 0.973 368 L HN 0.834 nan 8.230 nan 0.000 0.461 369 C N -3.014 116.206 119.300 -0.133 0.000 3.306 369 C HA 0.750 5.211 4.460 0.003 0.000 0.335 369 C C 0.851 175.772 174.990 -0.114 0.000 1.382 369 C CA -0.460 58.500 59.018 -0.097 0.000 1.254 369 C CB 0.908 28.610 27.740 -0.065 0.000 1.555 369 C HN 0.624 nan 8.230 nan 0.000 0.463 370 G N 0.829 109.589 108.800 -0.067 0.000 2.596 370 G HA2 0.302 4.264 3.960 0.003 0.000 0.295 370 G HA3 0.302 4.264 3.960 0.003 0.000 0.295 370 G C 1.377 176.243 174.900 -0.057 0.000 1.240 370 G CA 2.444 47.519 45.100 -0.042 0.000 0.985 370 G HN 3.337 nan 8.290 nan 0.000 0.555 371 G N -1.980 106.796 108.800 -0.041 0.000 2.159 371 G HA2 0.461 4.423 3.960 0.003 0.000 0.227 371 G HA3 0.461 4.423 3.960 0.003 0.000 0.227 371 G C 1.394 176.306 174.900 0.020 0.000 0.986 371 G CA 0.874 45.959 45.100 -0.026 0.000 0.651 371 G HN 2.639 nan 8.290 nan 0.000 0.523 372 G N -1.108 107.710 108.800 0.030 0.000 2.706 372 G HA2 0.647 4.609 3.960 0.003 0.000 0.307 372 G HA3 0.647 4.609 3.960 0.003 0.000 0.307 372 G C -0.468 174.477 174.900 0.076 0.000 1.307 372 G CA -0.616 44.507 45.100 0.037 0.000 0.790 372 G HN 0.660 nan 8.290 nan 0.000 0.503 373 I N 1.346 121.977 120.570 0.102 0.000 2.588 373 I HA 0.314 4.485 4.170 0.003 0.000 0.283 373 I C 1.463 177.682 176.117 0.170 0.000 1.119 373 I CA -0.042 61.384 61.300 0.211 0.000 1.419 373 I CB 1.705 39.869 38.000 0.274 0.000 1.394 373 I HN 0.576 nan 8.210 nan 0.000 0.562 374 A N 4.976 127.922 122.820 0.211 0.000 2.169 374 A HA 0.623 4.945 4.320 0.003 0.000 0.210 374 A C 0.826 178.440 177.584 0.050 0.000 1.168 374 A CA 0.660 52.772 52.037 0.125 0.000 0.813 374 A CB 0.134 19.224 19.000 0.151 0.000 0.861 374 A HN 0.805 nan 8.150 nan 0.000 0.481 375 A N -0.105 122.769 122.820 0.089 0.000 2.594 375 A HA 0.521 4.842 4.320 0.003 0.000 0.295 375 A C -0.480 177.131 177.584 0.046 0.000 1.071 375 A CA 0.031 52.059 52.037 -0.015 0.000 0.685 375 A CB 0.453 19.327 19.000 -0.210 0.000 1.285 375 A HN 0.247 nan 8.150 nan 0.000 0.405 376 D N -0.067 120.334 120.400 0.002 0.000 2.319 376 D HA 0.238 4.879 4.640 0.003 0.000 0.230 376 D C 0.452 176.743 176.300 -0.015 0.000 1.094 376 D CA 0.277 54.286 54.000 0.016 0.000 0.856 376 D CB 0.196 41.000 40.800 0.006 0.000 0.915 376 D HN 0.477 nan 8.370 nan 0.000 0.517 377 R N 0.064 120.543 120.500 -0.035 0.000 2.584 377 R HA 0.492 4.833 4.340 0.003 0.000 0.276 377 R C -0.392 175.885 176.300 -0.040 0.000 1.046 377 R CA -0.100 55.955 56.100 -0.076 0.000 0.906 377 R CB 1.348 31.606 30.300 -0.070 0.000 1.215 377 R HN 0.152 nan 8.270 nan 0.000 0.449 378 G N 2.087 110.718 108.800 -0.282 0.000 2.756 378 G HA2 -0.268 3.694 3.960 0.003 0.000 0.678 378 G HA3 -0.268 3.694 3.960 0.003 0.000 0.678 378 G C -1.011 173.423 174.900 -0.777 0.000 1.349 378 G CA -0.278 44.534 45.100 -0.479 0.000 0.847 378 G HN 0.599 nan 8.290 nan 0.000 0.548 379 Y N -0.149 119.784 120.300 -0.611 0.000 2.883 379 Y HA 0.505 5.057 4.550 0.003 0.000 0.385 379 Y C 0.704 176.299 175.900 -0.508 0.000 1.067 379 Y CA -0.739 56.816 58.100 -0.907 0.000 1.682 379 Y CB -0.039 37.992 38.460 -0.715 0.000 1.606 379 Y HN 0.329 nan 8.280 nan 0.000 0.508 380 F N 1.500 121.409 119.950 -0.069 0.000 2.410 380 F HA 0.433 4.961 4.527 0.003 0.000 0.348 380 F C 0.237 176.200 175.800 0.273 0.000 1.106 380 F CA -0.753 57.304 58.000 0.095 0.000 1.163 380 F CB 0.553 39.564 39.000 0.018 0.000 1.129 380 F HN 0.021 nan 8.300 nan 0.000 0.516 381 I N 2.562 123.364 120.570 0.387 0.000 2.569 381 I HA 0.258 4.429 4.170 0.003 0.000 0.296 381 I C -0.466 175.777 176.117 0.210 0.000 1.028 381 I CA -1.053 60.427 61.300 0.300 0.000 1.082 381 I CB 1.969 40.114 38.000 0.243 0.000 1.264 381 I HN 0.523 nan 8.210 nan 0.000 0.429 382 Q N 5.477 125.368 119.800 0.152 0.000 2.364 382 Q HA 0.197 4.539 4.340 0.003 0.000 0.267 382 Q C -2.327 173.736 176.000 0.104 0.000 0.999 382 Q CA -1.532 54.329 55.803 0.098 0.000 0.886 382 Q CB 0.136 28.908 28.738 0.056 0.000 1.243 382 Q HN 0.252 nan 8.270 nan 0.000 0.415 383 P HA 0.002 nan 4.420 nan 0.000 0.269 383 P C -1.123 176.256 177.300 0.132 0.000 1.252 383 P CA 0.349 63.509 63.100 0.100 0.000 0.780 383 P CB 0.600 32.155 31.700 -0.241 0.000 0.829 384 T N 2.922 117.621 114.554 0.243 0.000 2.859 384 T HA 0.493 4.845 4.350 0.003 0.000 0.281 384 T C -0.196 174.564 174.700 0.101 0.000 1.005 384 T CA -0.426 61.717 62.100 0.071 0.000 1.025 384 T CB 0.973 69.836 68.868 -0.009 0.000 0.977 384 T HN -0.043 nan 8.240 nan 0.000 0.458 385 V N 3.291 123.161 119.914 -0.074 0.000 2.577 385 V HA 0.516 4.638 4.120 0.003 0.000 0.303 385 V C -1.133 174.848 176.094 -0.188 0.000 1.042 385 V CA -0.928 61.362 62.300 -0.017 0.000 0.872 385 V CB 1.461 33.321 31.823 0.060 0.000 0.998 385 V HN 0.840 nan 8.190 nan 0.000 0.423 386 F N 2.276 122.262 119.950 0.059 0.000 2.444 386 F HA 0.763 5.291 4.527 0.003 0.000 0.342 386 F C 0.908 176.745 175.800 0.062 0.000 1.121 386 F CA -0.320 57.711 58.000 0.052 0.000 0.997 386 F CB 2.118 41.139 39.000 0.036 0.000 1.130 386 F HN 0.615 nan 8.300 nan 0.000 0.454 387 G N 0.945 109.907 108.800 0.271 0.000 2.461 387 G HA2 0.341 4.302 3.960 0.003 0.000 0.329 387 G HA3 0.341 4.302 3.960 0.003 0.000 0.329 387 G C -0.462 174.582 174.900 0.239 0.000 1.170 387 G CA -0.567 44.680 45.100 0.245 0.000 0.935 387 G HN 0.733 nan 8.290 nan 0.000 0.492 388 D N -1.058 119.502 120.400 0.266 0.000 2.751 388 D HA -0.166 4.476 4.640 0.003 0.000 0.233 388 D C 0.660 177.008 176.300 0.079 0.000 1.149 388 D CA 0.634 54.716 54.000 0.136 0.000 0.682 388 D CB -1.087 39.769 40.800 0.093 0.000 1.068 388 D HN 0.190 nan 8.370 nan 0.000 0.429 389 V N 0.775 120.734 119.914 0.074 0.000 2.715 389 V HA 0.028 4.149 4.120 0.003 0.000 0.299 389 V C 0.882 176.966 176.094 -0.016 0.000 1.054 389 V CA 0.236 62.541 62.300 0.008 0.000 1.077 389 V CB 1.644 33.454 31.823 -0.022 0.000 0.972 389 V HN 0.060 nan 8.190 nan 0.000 0.484 390 Q N 1.875 121.663 119.800 -0.021 0.000 2.301 390 Q HA 0.332 4.674 4.340 0.003 0.000 0.267 390 Q C 0.434 176.431 176.000 -0.005 0.000 1.035 390 Q CA -0.773 55.027 55.803 -0.005 0.000 0.856 390 Q CB 1.545 30.284 28.738 0.002 0.000 1.337 390 Q HN 0.679 nan 8.270 nan 0.000 0.450 391 D N 1.401 121.817 120.400 0.027 0.000 2.116 391 D HA -0.154 4.487 4.640 0.003 0.000 0.193 391 D C 1.583 177.897 176.300 0.024 0.000 0.998 391 D CA 1.925 55.951 54.000 0.044 0.000 0.836 391 D CB -0.217 40.632 40.800 0.081 0.000 0.951 391 D HN 0.850 nan 8.370 nan 0.000 0.449 392 G N 0.080 108.890 108.800 0.016 0.000 2.509 392 G HA2 -0.130 3.831 3.960 0.003 0.000 0.218 392 G HA3 -0.130 3.831 3.960 0.003 0.000 0.218 392 G C 0.774 175.673 174.900 -0.002 0.000 1.124 392 G CA 0.033 45.138 45.100 0.008 0.000 0.776 392 G HN 0.194 nan 8.290 nan 0.000 0.547 393 M N 0.818 120.410 119.600 -0.013 0.000 2.245 393 M HA 0.100 4.582 4.480 0.003 0.000 0.344 393 M C 1.825 178.114 176.300 -0.019 0.000 1.170 393 M CA -0.038 55.245 55.300 -0.030 0.000 1.135 393 M CB 0.773 33.336 32.600 -0.062 0.000 1.574 393 M HN -0.060 nan 8.290 nan 0.000 0.452 394 T N 2.627 117.178 114.554 -0.005 0.000 2.684 394 T HA -0.144 4.208 4.350 0.003 0.000 0.267 394 T C 1.538 176.249 174.700 0.019 0.000 1.036 394 T CA 1.857 63.981 62.100 0.040 0.000 1.148 394 T CB -0.485 68.439 68.868 0.093 0.000 0.863 394 T HN 0.790 nan 8.240 nan 0.000 0.436 395 I N -0.350 120.200 120.570 -0.035 0.000 3.083 395 I HA 0.200 4.371 4.170 0.003 0.000 0.273 395 I C 2.066 178.127 176.117 -0.092 0.000 1.297 395 I CA 0.856 62.096 61.300 -0.099 0.000 1.452 395 I CB -0.340 37.549 38.000 -0.185 0.000 1.078 395 I HN 0.092 nan 8.210 nan 0.000 0.484 396 A N 0.582 123.366 122.820 -0.060 0.000 2.390 396 A HA 0.285 4.607 4.320 0.003 0.000 0.232 396 A C 1.972 179.559 177.584 0.005 0.000 1.233 396 A CA -0.119 51.893 52.037 -0.042 0.000 0.907 396 A CB -0.008 18.964 19.000 -0.048 0.000 0.967 396 A HN 0.409 nan 8.150 nan 0.000 0.512 397 K N -0.390 120.017 120.400 0.012 0.000 2.443 397 K HA 0.162 4.484 4.320 0.003 0.000 0.200 397 K C -0.244 176.407 176.600 0.086 0.000 1.278 397 K CA 0.206 56.521 56.287 0.046 0.000 0.925 397 K CB 0.765 33.280 32.500 0.026 0.000 1.225 397 K HN 0.409 nan 8.250 nan 0.000 0.514 398 E N 1.947 122.169 120.200 0.036 0.000 2.231 398 E HA 0.086 4.437 4.350 0.003 0.000 0.277 398 E C -0.981 175.562 176.600 -0.095 0.000 0.999 398 E CA -0.327 56.094 56.400 0.035 0.000 0.827 398 E CB 1.791 31.523 29.700 0.054 0.000 1.101 398 E HN 0.070 nan 8.360 nan 0.000 0.393 399 E N 3.370 123.570 120.200 0.000 0.000 2.238 399 E HA -0.019 4.333 4.350 0.003 0.000 0.264 399 E C 0.375 176.865 176.600 -0.184 0.000 1.136 399 E CA -0.008 56.347 56.400 -0.075 0.000 0.929 399 E CB 0.210 29.856 29.700 -0.090 0.000 1.010 399 E HN 0.534 nan 8.360 nan 0.000 0.440 400 I N 4.391 124.815 120.570 -0.243 0.000 2.406 400 I HA -0.123 4.048 4.170 0.003 0.000 0.249 400 I C 0.546 176.735 176.117 0.120 0.000 1.122 400 I CA 0.145 61.279 61.300 -0.276 0.000 1.431 400 I CB -0.036 37.810 38.000 -0.257 0.000 1.087 400 I HN 0.672 nan 8.210 nan 0.000 0.424 401 F N 1.610 121.515 119.950 -0.075 0.000 3.074 401 F HA -0.182 4.347 4.527 0.003 0.000 0.287 401 F C 0.479 176.297 175.800 0.030 0.000 0.932 401 F CA 0.671 58.667 58.000 -0.007 0.000 0.995 401 F CB -1.386 37.651 39.000 0.062 0.000 0.966 401 F HN 0.165 nan 8.300 nan 0.000 0.721 402 G N -0.605 108.204 108.800 0.016 0.000 2.687 402 G HA2 0.614 4.576 3.960 0.003 0.000 0.291 402 G HA3 0.614 4.576 3.960 0.003 0.000 0.291 402 G C -2.940 171.925 174.900 -0.060 0.000 1.420 402 G CA -0.656 44.447 45.100 0.006 0.000 0.796 402 G HN -0.145 nan 8.290 nan 0.000 0.485 403 P HA 0.219 nan 4.420 nan 0.000 0.232 403 P C -0.507 176.821 177.300 0.047 0.000 1.738 403 P CA 0.031 63.167 63.100 0.060 0.000 0.948 403 P CB 0.037 31.918 31.700 0.303 0.000 1.943 404 V N 2.446 122.297 119.914 -0.104 0.000 2.349 404 V HA 0.332 4.453 4.120 0.003 0.000 0.284 404 V C 0.349 176.380 176.094 -0.104 0.000 1.014 404 V CA -0.679 61.625 62.300 0.005 0.000 0.826 404 V CB 1.780 33.682 31.823 0.132 0.000 1.009 404 V HN 0.264 nan 8.190 nan 0.000 0.431 405 M N 4.112 123.656 119.600 -0.093 0.000 2.188 405 M HA 0.513 4.994 4.480 0.003 0.000 0.357 405 M C -0.605 175.735 176.300 0.066 0.000 1.204 405 M CA -0.281 54.955 55.300 -0.106 0.000 1.095 405 M CB 1.168 33.719 32.600 -0.082 0.000 1.604 405 M HN 0.627 nan 8.290 nan 0.000 0.464 406 Q N 5.346 125.153 119.800 0.012 0.000 2.347 406 Q HA 0.535 4.877 4.340 0.003 0.000 0.262 406 Q C -1.235 174.762 176.000 -0.005 0.000 0.980 406 Q CA 0.124 55.947 55.803 0.033 0.000 0.867 406 Q CB 1.375 30.089 28.738 -0.040 0.000 1.242 406 Q HN 0.688 nan 8.270 nan 0.000 0.453 407 I N 4.349 124.954 120.570 0.059 0.000 2.355 407 I HA 0.332 4.504 4.170 0.003 0.000 0.288 407 I C -0.910 175.268 176.117 0.102 0.000 0.999 407 I CA -0.830 60.506 61.300 0.061 0.000 1.163 407 I CB 0.688 38.750 38.000 0.103 0.000 1.316 407 I HN 0.321 nan 8.210 nan 0.000 0.454 408 L N 6.667 127.880 121.223 -0.016 0.000 2.330 408 L HA 0.526 4.867 4.340 0.003 0.000 0.271 408 L C -0.029 176.969 176.870 0.213 0.000 1.013 408 L CA -0.457 54.376 54.840 -0.012 0.000 0.816 408 L CB 1.292 43.117 42.059 -0.389 0.000 1.287 408 L HN 0.457 nan 8.230 nan 0.000 0.435 409 K N 2.041 122.538 120.400 0.161 0.000 2.182 409 K HA 0.681 5.002 4.320 0.003 0.000 0.262 409 K C -1.456 175.292 176.600 0.247 0.000 0.957 409 K CA -0.466 55.888 56.287 0.110 0.000 0.842 409 K CB 1.280 33.530 32.500 -0.417 0.000 1.099 409 K HN 0.530 nan 8.250 nan 0.000 0.438 410 F N 1.284 121.306 119.950 0.120 0.000 2.629 410 F HA 0.472 5.000 4.527 0.003 0.000 0.316 410 F C 0.201 176.041 175.800 0.067 0.000 1.081 410 F CA -0.942 57.129 58.000 0.117 0.000 0.954 410 F CB 1.648 40.758 39.000 0.184 0.000 1.337 410 F HN 0.547 nan 8.300 nan 0.000 0.474 411 K N 0.174 120.649 120.400 0.125 0.000 2.274 411 K HA 0.226 4.548 4.320 0.003 0.000 0.219 411 K C 0.414 177.071 176.600 0.095 0.000 1.058 411 K CA 0.953 57.233 56.287 -0.012 0.000 0.920 411 K CB 0.068 32.583 32.500 0.026 0.000 1.124 411 K HN 0.906 nan 8.250 nan 0.000 0.464 412 T N -1.722 112.971 114.554 0.231 0.000 2.912 412 T HA 0.231 4.583 4.350 0.003 0.000 0.280 412 T C 1.246 176.128 174.700 0.304 0.000 0.989 412 T CA -0.749 61.475 62.100 0.208 0.000 0.995 412 T CB 1.257 70.191 68.868 0.110 0.000 1.077 412 T HN 0.245 nan 8.240 nan 0.000 0.531 413 I N 0.117 120.797 120.570 0.182 0.000 2.406 413 I HA -0.023 4.148 4.170 0.003 0.000 0.249 413 I C 2.193 178.374 176.117 0.107 0.000 1.122 413 I CA 1.160 62.543 61.300 0.138 0.000 1.431 413 I CB -0.052 37.985 38.000 0.062 0.000 1.087 413 I HN 0.746 nan 8.210 nan 0.000 0.424 414 E N 0.663 120.917 120.200 0.091 0.000 2.106 414 E HA -0.271 4.080 4.350 0.003 0.000 0.192 414 E C 1.918 178.542 176.600 0.040 0.000 0.984 414 E CA 1.245 57.707 56.400 0.103 0.000 0.806 414 E CB -0.176 29.569 29.700 0.074 0.000 0.750 414 E HN 0.519 nan 8.360 nan 0.000 0.458 415 E N 0.521 120.746 120.200 0.042 0.000 2.017 415 E HA -0.192 4.159 4.350 0.003 0.000 0.193 415 E C 2.106 178.648 176.600 -0.096 0.000 0.997 415 E CA 1.290 57.703 56.400 0.021 0.000 0.804 415 E CB -0.108 29.655 29.700 0.106 0.000 0.757 415 E HN 0.167 nan 8.360 nan 0.000 0.448 416 V N 0.464 120.243 119.914 -0.226 0.000 2.594 416 V HA -0.190 3.931 4.120 0.003 0.000 0.253 416 V C 2.276 178.061 176.094 -0.515 0.000 1.069 416 V CA 1.372 63.300 62.300 -0.621 0.000 1.082 416 V CB 0.036 31.122 31.823 -1.227 0.000 0.680 416 V HN 0.235 nan 8.190 nan 0.000 0.469 417 V N 0.513 120.265 119.914 -0.270 0.000 2.270 417 V HA -0.133 3.989 4.120 0.003 0.000 0.245 417 V C 2.673 178.651 176.094 -0.193 0.000 1.043 417 V CA 2.226 64.397 62.300 -0.215 0.000 1.014 417 V CB -1.322 30.431 31.823 -0.117 0.000 0.645 417 V HN 0.617 nan 8.190 nan 0.000 0.447 418 G N -0.405 108.316 108.800 -0.131 0.000 2.422 418 G HA2 -0.205 3.757 3.960 0.003 0.000 0.218 418 G HA3 -0.205 3.757 3.960 0.003 0.000 0.218 418 G C 1.720 176.562 174.900 -0.097 0.000 1.146 418 G CA 0.483 45.529 45.100 -0.090 0.000 0.769 418 G HN 0.423 nan 8.290 nan 0.000 0.547 419 R N 0.454 120.867 120.500 -0.145 0.000 2.073 419 R HA 0.089 4.430 4.340 0.003 0.000 0.229 419 R C 2.997 179.225 176.300 -0.120 0.000 1.120 419 R CA 1.042 57.087 56.100 -0.093 0.000 0.967 419 R CB -0.410 29.855 30.300 -0.059 0.000 0.862 419 R HN 0.344 nan 8.270 nan 0.000 0.436 420 A N 1.915 124.519 122.820 -0.361 0.000 1.898 420 A HA -0.144 4.178 4.320 0.003 0.000 0.216 420 A C 1.722 179.252 177.584 -0.091 0.000 1.181 420 A CA 1.324 53.200 52.037 -0.269 0.000 0.620 420 A CB -0.347 18.411 19.000 -0.403 0.000 0.819 420 A HN 0.233 nan 8.150 nan 0.000 0.442 421 N N 0.398 119.031 118.700 -0.112 0.000 2.459 421 N HA -0.077 4.665 4.740 0.003 0.000 0.181 421 N C 0.317 175.811 175.510 -0.027 0.000 1.046 421 N CA 0.423 53.432 53.050 -0.069 0.000 0.904 421 N CB -0.508 37.927 38.487 -0.086 0.000 0.964 421 N HN 0.390 nan 8.380 nan 0.000 0.444 422 N N 1.105 119.796 118.700 -0.015 0.000 2.819 422 N HA 0.025 4.766 4.740 0.003 0.000 0.284 422 N C -1.289 174.234 175.510 0.022 0.000 1.196 422 N CA 0.150 53.203 53.050 0.004 0.000 1.114 422 N CB -0.254 38.241 38.487 0.014 0.000 1.437 422 N HN -0.078 nan 8.380 nan 0.000 0.518 423 S N -0.340 115.367 115.700 0.012 0.000 2.552 423 S HA 0.244 4.716 4.470 0.003 0.000 0.272 423 S C 0.813 175.398 174.600 -0.026 0.000 1.150 423 S CA -0.425 57.782 58.200 0.011 0.000 0.849 423 S CB 0.323 63.573 63.200 0.084 0.000 1.113 423 S HN 0.418 nan 8.310 nan 0.000 0.458 424 T N 0.493 114.970 114.554 -0.128 0.000 3.100 424 T HA 0.280 4.632 4.350 0.003 0.000 0.253 424 T C 0.547 175.186 174.700 -0.102 0.000 1.118 424 T CA 0.396 62.400 62.100 -0.160 0.000 1.058 424 T CB -0.466 68.244 68.868 -0.264 0.000 0.953 424 T HN 0.549 nan 8.240 nan 0.000 0.515 425 Y N 0.445 120.763 120.300 0.028 0.000 2.374 425 Y HA 0.563 5.115 4.550 0.002 0.000 0.322 425 Y C 1.313 177.231 175.900 0.029 0.000 1.275 425 Y CA -0.921 57.200 58.100 0.035 0.000 1.307 425 Y CB 1.636 40.121 38.460 0.041 0.000 1.282 425 Y HN 0.148 nan 8.280 nan 0.000 0.509 426 G N 1.079 110.008 108.800 0.215 0.000 5.153 426 G HA2 0.057 4.019 3.960 0.003 0.000 0.213 426 G HA3 0.057 4.019 3.960 0.003 0.000 0.213 426 G C -0.283 174.622 174.900 0.009 0.000 1.576 426 G CA -0.307 44.844 45.100 0.085 0.000 0.640 426 G HN 0.525 nan 8.290 nan 0.000 0.237 427 L N 0.588 121.804 121.223 -0.012 0.000 2.068 427 L HA 0.757 5.099 4.340 0.003 0.000 0.204 427 L C 1.184 177.900 176.870 -0.258 0.000 1.076 427 L CA 2.326 57.097 54.840 -0.115 0.000 0.753 427 L CB -0.042 41.998 42.059 -0.030 0.000 0.910 427 L HN 0.514 nan 8.230 nan 0.000 0.439 428 A N -2.105 120.623 122.820 -0.154 0.000 2.567 428 A HA 0.908 5.230 4.320 0.003 0.000 0.289 428 A C -1.448 176.072 177.584 -0.107 0.000 1.177 428 A CA -0.098 51.787 52.037 -0.254 0.000 0.694 428 A CB 0.937 19.828 19.000 -0.181 0.000 1.292 428 A HN 0.513 nan 8.150 nan 0.000 0.425 429 A N -1.356 121.381 122.820 -0.138 0.000 2.586 429 A HA 0.952 5.274 4.320 0.003 0.000 0.291 429 A C -0.751 176.904 177.584 0.118 0.000 1.062 429 A CA 0.128 52.188 52.037 0.039 0.000 0.666 429 A CB 0.542 19.500 19.000 -0.070 0.000 1.281 429 A HN 2.648 nan 8.150 nan 0.000 0.421 430 A N -0.110 122.896 122.820 0.310 0.000 2.515 430 A HA 0.798 5.120 4.320 0.003 0.000 0.298 430 A C -1.468 176.336 177.584 0.366 0.000 1.059 430 A CA -0.514 51.775 52.037 0.420 0.000 0.698 430 A CB 1.687 21.182 19.000 0.826 0.000 1.289 430 A HN 1.762 nan 8.150 nan 0.000 0.404 431 V N 1.496 121.587 119.914 0.296 0.000 2.525 431 V HA 0.525 4.647 4.120 0.003 0.000 0.299 431 V C -1.581 174.645 176.094 0.221 0.000 1.034 431 V CA -0.229 62.224 62.300 0.255 0.000 0.863 431 V CB 1.293 33.184 31.823 0.114 0.000 0.999 431 V HN 0.706 nan 8.190 nan 0.000 0.423 432 F N 2.929 122.989 119.950 0.182 0.000 2.403 432 F HA 0.768 5.296 4.527 0.002 0.000 0.355 432 F C 0.362 176.270 175.800 0.179 0.000 1.119 432 F CA -0.230 57.891 58.000 0.202 0.000 1.007 432 F CB 2.006 41.137 39.000 0.218 0.000 1.194 432 F HN 0.497 nan 8.300 nan 0.000 0.443 433 T N 2.080 116.775 114.554 0.234 0.000 2.830 433 T HA 0.282 4.634 4.350 0.003 0.000 0.322 433 T C 0.196 174.973 174.700 0.128 0.000 1.501 433 T CA -0.645 61.566 62.100 0.185 0.000 1.036 433 T CB 1.488 70.449 68.868 0.155 0.000 1.379 433 T HN 0.632 nan 8.240 nan 0.000 0.493 434 K N 0.729 121.195 120.400 0.111 0.000 2.361 434 K HA 0.179 4.501 4.320 0.003 0.000 0.194 434 K C -0.109 176.525 176.600 0.057 0.000 1.032 434 K CA -0.030 56.302 56.287 0.076 0.000 1.048 434 K CB 0.248 32.791 32.500 0.072 0.000 0.842 434 K HN 0.513 nan 8.250 nan 0.000 0.526 435 D N 0.841 121.280 120.400 0.064 0.000 2.312 435 D HA 0.000 4.642 4.640 0.003 0.000 0.252 435 D C 0.864 177.193 176.300 0.047 0.000 1.150 435 D CA -0.243 53.787 54.000 0.050 0.000 0.870 435 D CB 1.020 41.851 40.800 0.051 0.000 1.153 435 D HN -0.160 nan 8.370 nan 0.000 0.457 436 L N 4.090 125.335 121.223 0.036 0.000 2.017 436 L HA -0.118 4.223 4.340 0.003 0.000 0.208 436 L C 1.332 178.227 176.870 0.041 0.000 1.073 436 L CA 1.883 56.743 54.840 0.033 0.000 0.745 436 L CB -0.390 41.684 42.059 0.024 0.000 0.894 436 L HN 0.529 nan 8.230 nan 0.000 0.432 437 D N -0.439 119.985 120.400 0.040 0.000 2.144 437 D HA -0.163 4.479 4.640 0.003 0.000 0.200 437 D C 2.142 178.489 176.300 0.079 0.000 0.978 437 D CA 1.144 55.172 54.000 0.048 0.000 0.833 437 D CB 0.040 40.854 40.800 0.022 0.000 0.961 437 D HN 0.432 nan 8.370 nan 0.000 0.470 438 K N 0.739 121.181 120.400 0.070 0.000 2.057 438 K HA -0.023 4.299 4.320 0.003 0.000 0.206 438 K C 2.179 178.861 176.600 0.137 0.000 1.050 438 K CA 0.989 57.339 56.287 0.105 0.000 0.935 438 K CB -0.024 32.530 32.500 0.089 0.000 0.715 438 K HN -0.015 nan 8.250 nan 0.000 0.439 439 A N 2.133 125.008 122.820 0.092 0.000 1.883 439 A HA -0.207 4.114 4.320 0.003 0.000 0.217 439 A C 1.850 179.467 177.584 0.055 0.000 1.186 439 A CA 1.751 53.828 52.037 0.067 0.000 0.624 439 A CB -0.516 18.509 19.000 0.042 0.000 0.822 439 A HN 0.228 nan 8.150 nan 0.000 0.444 440 N N -1.633 117.105 118.700 0.063 0.000 2.188 440 N HA -0.141 4.600 4.740 0.003 0.000 0.184 440 N C 1.597 177.143 175.510 0.061 0.000 1.018 440 N CA 1.602 54.680 53.050 0.047 0.000 0.858 440 N CB -0.580 37.934 38.487 0.047 0.000 0.989 440 N HN 0.681 nan 8.380 nan 0.000 0.426 441 Y N 1.647 121.938 120.300 -0.015 0.000 2.145 441 Y HA -0.077 4.474 4.550 0.003 0.000 0.286 441 Y C 2.175 178.053 175.900 -0.037 0.000 1.145 441 Y CA 1.426 59.514 58.100 -0.021 0.000 1.148 441 Y CB -0.422 38.031 38.460 -0.011 0.000 0.981 441 Y HN -0.052 nan 8.280 nan 0.000 0.507 442 L N -0.241 120.994 121.223 0.021 0.000 2.072 442 L HA -0.175 4.167 4.340 0.003 0.000 0.205 442 L C 2.727 179.511 176.870 -0.144 0.000 1.079 442 L CA 1.447 56.232 54.840 -0.092 0.000 0.752 442 L CB -0.809 41.271 42.059 0.036 0.000 0.906 442 L HN 0.371 nan 8.230 nan 0.000 0.436 443 S N -0.871 114.772 115.700 -0.094 0.000 2.419 443 S HA -0.273 4.198 4.470 0.003 0.000 0.233 443 S C 1.872 176.378 174.600 -0.157 0.000 1.016 443 S CA 1.312 59.440 58.200 -0.119 0.000 0.974 443 S CB -0.277 62.875 63.200 -0.081 0.000 0.786 443 S HN 0.542 nan 8.310 nan 0.000 0.492 444 Q N 1.050 120.753 119.800 -0.162 0.000 2.123 444 Q HA 0.196 4.538 4.340 0.003 0.000 0.196 444 Q C 2.243 178.110 176.000 -0.221 0.000 0.958 444 Q CA 0.862 56.564 55.803 -0.168 0.000 0.841 444 Q CB -0.491 28.164 28.738 -0.138 0.000 0.915 444 Q HN 0.638 nan 8.270 nan 0.000 0.455 445 A N 1.099 123.728 122.820 -0.318 0.000 1.930 445 A HA 0.031 4.353 4.320 0.003 0.000 0.217 445 A C 1.043 178.469 177.584 -0.264 0.000 1.175 445 A CA 0.344 52.175 52.037 -0.342 0.000 0.627 445 A CB -0.592 18.077 19.000 -0.553 0.000 0.815 445 A HN 0.405 nan 8.150 nan 0.000 0.443 446 L N 0.842 121.908 121.223 -0.261 0.000 2.513 446 L HA -0.007 4.335 4.340 0.003 0.000 0.272 446 L C 0.269 176.943 176.870 -0.327 0.000 1.187 446 L CA -0.033 54.653 54.840 -0.256 0.000 0.895 446 L CB 0.381 42.299 42.059 -0.235 0.000 1.147 446 L HN 0.433 nan 8.230 nan 0.000 0.483 447 Q N 3.676 123.291 119.800 -0.308 0.000 3.150 447 Q HA 0.426 4.767 4.340 0.003 0.000 0.297 447 Q C -0.319 175.282 176.000 -0.666 0.000 1.382 447 Q CA -0.315 55.231 55.803 -0.429 0.000 1.059 447 Q CB 0.657 29.327 28.738 -0.113 0.000 1.559 447 Q HN 0.682 nan 8.270 nan 0.000 0.548 448 A N -0.605 121.673 122.820 -0.903 0.000 2.401 448 A HA 0.684 5.006 4.320 0.003 0.000 0.310 448 A C 1.000 178.087 177.584 -0.829 0.000 1.075 448 A CA -0.484 51.130 52.037 -0.705 0.000 0.746 448 A CB 1.268 20.018 19.000 -0.415 0.000 1.277 448 A HN 0.525 nan 8.150 nan 0.000 0.425 449 G N 0.028 108.569 108.800 -0.431 0.000 2.443 449 G HA2 0.284 4.245 3.960 0.003 0.000 0.219 449 G HA3 0.284 4.245 3.960 0.003 0.000 0.219 449 G C 0.451 175.091 174.900 -0.434 0.000 1.131 449 G CA 1.580 46.527 45.100 -0.255 0.000 0.775 449 G HN 0.821 nan 8.290 nan 0.000 0.547 450 T N -0.383 113.822 114.554 -0.582 0.000 3.071 450 T HA 0.455 4.807 4.350 0.003 0.000 0.311 450 T C -1.155 173.074 174.700 -0.785 0.000 1.042 450 T CA -0.438 61.225 62.100 -0.727 0.000 1.028 450 T CB 2.621 70.900 68.868 -0.982 0.000 1.068 450 T HN -0.092 nan 8.240 nan 0.000 0.451 451 V N 3.786 123.325 119.914 -0.626 0.000 2.350 451 V HA 0.438 4.560 4.120 0.003 0.000 0.285 451 V C -0.602 175.265 176.094 -0.378 0.000 1.014 451 V CA -0.996 61.042 62.300 -0.436 0.000 0.831 451 V CB 1.055 32.717 31.823 -0.269 0.000 1.000 451 V HN 0.758 nan 8.190 nan 0.000 0.433 452 W N 3.645 124.841 121.300 -0.174 0.000 2.365 452 W HA 0.591 5.253 4.660 0.003 0.000 0.316 452 W C -0.498 175.943 176.519 -0.130 0.000 1.164 452 W CA -0.683 56.562 57.345 -0.167 0.000 1.204 452 W CB 1.835 31.153 29.460 -0.235 0.000 1.213 452 W HN 0.274 nan 8.180 nan 0.000 0.539 453 V N 5.126 125.086 119.914 0.076 0.000 2.357 453 V HA 0.144 4.265 4.120 0.003 0.000 0.284 453 V C 0.331 176.316 176.094 -0.182 0.000 1.018 453 V CA -0.858 61.410 62.300 -0.054 0.000 0.841 453 V CB 0.991 32.799 31.823 -0.025 0.000 0.991 453 V HN 0.681 nan 8.190 nan 0.000 0.437 454 N N 1.989 120.348 118.700 -0.570 0.000 2.741 454 N HA -0.173 4.568 4.740 0.003 0.000 0.250 454 N C -0.255 175.042 175.510 -0.355 0.000 1.115 454 N CA 1.284 53.893 53.050 -0.734 0.000 0.724 454 N CB -1.056 37.347 38.487 -0.140 0.000 1.090 454 N HN 1.038 nan 8.380 nan 0.000 0.558 455 C N -3.752 115.317 119.300 -0.385 0.000 3.306 455 C HA 0.789 5.250 4.460 0.003 0.000 0.335 455 C C -1.075 173.952 174.990 0.062 0.000 1.382 455 C CA -1.301 57.731 59.018 0.024 0.000 1.254 455 C CB 1.832 29.599 27.740 0.046 0.000 1.555 455 C HN 0.245 nan 8.230 nan 0.000 0.463 456 Y N 0.067 120.197 120.300 -0.283 0.000 2.544 456 Y HA 0.484 5.035 4.550 0.003 0.000 0.342 456 Y C -0.218 175.091 175.900 -0.985 0.000 1.062 456 Y CA 0.421 58.138 58.100 -0.639 0.000 1.023 456 Y CB 1.444 39.835 38.460 -0.115 0.000 1.308 456 Y HN 1.025 nan 8.280 nan 0.000 0.457 457 D N 1.875 121.113 120.400 -1.936 0.000 2.772 457 D HA -0.139 4.502 4.640 0.003 0.000 0.233 457 D C -0.988 174.803 176.300 -0.848 0.000 1.143 457 D CA 0.871 54.165 54.000 -1.177 0.000 0.700 457 D CB -1.092 39.633 40.800 -0.125 0.000 1.076 457 D HN 0.151 nan 8.370 nan 0.000 0.430 458 V N 1.434 120.719 119.914 -1.049 0.000 2.322 458 V HA 0.277 4.398 4.120 0.003 0.000 0.258 458 V C 0.523 176.599 176.094 -0.030 0.000 1.074 458 V CA -0.278 61.842 62.300 -0.299 0.000 0.909 458 V CB -0.134 31.605 31.823 -0.140 0.000 1.090 458 V HN 0.003 nan 8.190 nan 0.000 0.486 459 F N 2.490 122.531 119.950 0.152 0.000 2.421 459 F HA 0.761 5.289 4.527 0.002 0.000 0.337 459 F C 0.874 176.714 175.800 0.066 0.000 1.105 459 F CA -0.451 57.642 58.000 0.155 0.000 1.049 459 F CB 1.918 40.993 39.000 0.124 0.000 1.139 459 F HN 0.473 nan 8.300 nan 0.000 0.479 460 G N 0.554 109.468 108.800 0.190 0.000 2.666 460 G HA2 0.505 4.467 3.960 0.003 0.000 0.303 460 G HA3 0.505 4.467 3.960 0.003 0.000 0.303 460 G C 0.212 175.041 174.900 -0.119 0.000 1.412 460 G CA -0.416 44.705 45.100 0.035 0.000 0.979 460 G HN 0.892 nan 8.290 nan 0.000 0.507 461 A N 1.844 124.524 122.820 -0.232 0.000 2.076 461 A HA -0.103 4.218 4.320 0.003 0.000 0.220 461 A C 2.172 179.171 177.584 -0.975 0.000 1.160 461 A CA 1.983 53.712 52.037 -0.514 0.000 0.653 461 A CB -0.076 18.651 19.000 -0.456 0.000 0.801 461 A HN 0.650 nan 8.150 nan 0.000 0.455 462 Q N -0.629 118.743 119.800 -0.713 0.000 2.402 462 Q HA 0.150 4.492 4.340 0.003 0.000 0.206 462 Q C -0.002 175.935 176.000 -0.105 0.000 0.919 462 Q CA 0.534 56.047 55.803 -0.483 0.000 0.923 462 Q CB -0.305 28.349 28.738 -0.140 0.000 1.048 462 Q HN 0.381 nan 8.270 nan 0.000 0.515 463 S N 4.170 119.821 115.700 -0.082 0.000 2.433 463 S HA 0.428 4.899 4.470 0.003 0.000 0.310 463 S C -2.419 172.192 174.600 0.018 0.000 1.097 463 S CA -1.178 57.032 58.200 0.017 0.000 1.103 463 S CB 1.566 64.781 63.200 0.026 0.000 0.992 463 S HN 0.162 nan 8.310 nan 0.000 0.469 464 P HA 0.142 nan 4.420 nan 0.000 0.268 464 P C -0.911 176.405 177.300 0.027 0.000 1.208 464 P CA -0.082 63.020 63.100 0.003 0.000 0.777 464 P CB 0.327 31.917 31.700 -0.184 0.000 0.875 465 F N 0.945 120.823 119.950 -0.120 0.000 2.573 465 F HA 0.633 5.161 4.527 0.002 0.000 0.316 465 F C -0.323 175.472 175.800 -0.009 0.000 1.148 465 F CA 0.229 58.195 58.000 -0.056 0.000 0.940 465 F CB 1.997 41.009 39.000 0.021 0.000 1.214 465 F HN 0.629 nan 8.300 nan 0.000 0.448 466 G N 2.327 110.864 108.800 -0.438 0.000 2.441 466 G HA2 0.503 4.464 3.960 0.003 0.000 0.294 466 G HA3 0.503 4.464 3.960 0.003 0.000 0.294 466 G C -1.613 173.131 174.900 -0.260 0.000 1.393 466 G CA -0.243 44.736 45.100 -0.203 0.000 0.796 466 G HN 0.969 nan 8.290 nan 0.000 0.494 467 G N -1.578 107.171 108.800 -0.086 0.000 2.454 467 G HA2 0.599 4.560 3.960 0.003 0.000 0.329 467 G HA3 0.599 4.560 3.960 0.003 0.000 0.329 467 G C -1.626 173.324 174.900 0.083 0.000 1.177 467 G CA -0.546 44.549 45.100 -0.010 0.000 0.951 467 G HN 0.429 nan 8.290 nan 0.000 0.485 468 Y N 0.685 120.931 120.300 -0.090 0.000 2.419 468 Y HA 0.424 4.976 4.550 0.003 0.000 0.328 468 Y C 1.305 177.192 175.900 -0.021 0.000 1.162 468 Y CA -0.298 57.761 58.100 -0.068 0.000 1.174 468 Y CB 1.747 40.158 38.460 -0.082 0.000 1.228 468 Y HN 0.903 nan 8.280 nan 0.000 0.473 469 K N 0.068 120.507 120.400 0.065 0.000 1.791 469 K HA -0.335 3.987 4.320 0.003 0.000 0.140 469 K C 0.496 177.128 176.600 0.054 0.000 1.312 469 K CA 1.921 58.237 56.287 0.048 0.000 0.382 469 K CB -1.051 31.494 32.500 0.076 0.000 0.635 469 K HN 0.691 nan 8.250 nan 0.000 0.838 470 M N 1.102 120.751 119.600 0.083 0.000 2.530 470 M HA 0.059 4.540 4.480 0.003 0.000 0.231 470 M C 0.555 176.988 176.300 0.222 0.000 1.180 470 M CA 0.392 55.757 55.300 0.109 0.000 0.985 470 M CB 0.310 32.935 32.600 0.041 0.000 1.623 470 M HN 0.303 nan 8.290 nan 0.000 0.475 471 S N 0.235 116.058 115.700 0.205 0.000 2.556 471 S HA 0.402 4.873 4.470 0.003 0.000 0.216 471 S C 0.725 175.393 174.600 0.113 0.000 0.970 471 S CA 0.281 58.587 58.200 0.176 0.000 0.912 471 S CB 0.399 63.677 63.200 0.130 0.000 0.790 471 S HN 0.741 nan 8.310 nan 0.000 0.504 472 G N 0.903 109.760 108.800 0.095 0.000 2.346 472 G HA2 0.309 4.271 3.960 0.003 0.000 0.294 472 G HA3 0.309 4.271 3.960 0.003 0.000 0.294 472 G C -1.272 173.644 174.900 0.026 0.000 1.294 472 G CA -0.355 44.790 45.100 0.075 0.000 0.962 472 G HN 0.705 nan 8.290 nan 0.000 0.508 473 S N -1.146 114.564 115.700 0.016 0.000 2.543 473 S HA 0.973 5.444 4.470 0.003 0.000 0.271 473 S C 0.300 174.888 174.600 -0.019 0.000 1.148 473 S CA 0.592 58.777 58.200 -0.025 0.000 0.914 473 S CB 1.496 64.680 63.200 -0.027 0.000 1.096 473 S HN 3.064 nan 8.310 nan 0.000 0.471 474 G N 2.122 110.895 108.800 -0.045 0.000 2.756 474 G HA2 0.147 4.108 3.960 0.003 0.000 0.678 474 G HA3 0.147 4.108 3.960 0.003 0.000 0.678 474 G C -1.395 173.493 174.900 -0.020 0.000 1.349 474 G CA -0.998 44.083 45.100 -0.032 0.000 0.847 474 G HN 0.848 nan 8.290 nan 0.000 0.548 475 R N 0.104 120.605 120.500 0.002 0.000 2.808 475 R HA 0.649 4.991 4.340 0.003 0.000 0.272 475 R C -0.310 176.037 176.300 0.078 0.000 0.995 475 R CA -0.736 55.372 56.100 0.014 0.000 0.917 475 R CB 1.888 32.147 30.300 -0.069 0.000 1.217 475 R HN 0.765 nan 8.270 nan 0.000 0.471 476 E N 1.474 121.731 120.200 0.094 0.000 2.299 476 E HA 0.598 4.950 4.350 0.003 0.000 0.265 476 E C -0.366 176.224 176.600 -0.017 0.000 0.911 476 E CA -0.922 55.521 56.400 0.071 0.000 0.789 476 E CB 1.994 31.753 29.700 0.098 0.000 1.246 476 E HN 0.331 nan 8.360 nan 0.000 0.427 477 L N -0.166 121.044 121.223 -0.021 0.000 0.585 477 L HA -0.263 4.079 4.340 0.003 0.000 0.356 477 L C 0.621 177.556 176.870 0.108 0.000 0.963 477 L CA 0.746 55.566 54.840 -0.034 0.000 1.223 477 L CB -1.367 40.493 42.059 -0.331 0.000 0.011 477 L HN 1.016 nan 8.230 nan 0.000 0.091 478 G N 0.300 109.097 108.800 -0.005 0.000 2.692 478 G HA2 -0.303 3.659 3.960 0.003 0.000 0.248 478 G HA3 -0.303 3.659 3.960 0.003 0.000 0.248 478 G C 0.422 175.407 174.900 0.142 0.000 1.340 478 G CA 0.932 46.114 45.100 0.137 0.000 0.896 478 G HN 1.168 nan 8.290 nan 0.000 0.570 479 E N -0.988 119.216 120.200 0.008 0.000 2.150 479 E HA -0.083 4.268 4.350 0.003 0.000 0.193 479 E C 2.145 178.509 176.600 -0.394 0.000 0.985 479 E CA 1.610 57.711 56.400 -0.499 0.000 0.814 479 E CB -0.139 29.293 29.700 -0.446 0.000 0.752 479 E HN 0.643 nan 8.360 nan 0.000 0.466 480 Y N -0.016 120.232 120.300 -0.086 0.000 2.207 480 Y HA -0.096 4.456 4.550 0.002 0.000 0.287 480 Y C 2.483 178.354 175.900 -0.050 0.000 1.156 480 Y CA 1.074 59.144 58.100 -0.050 0.000 1.182 480 Y CB -0.724 37.728 38.460 -0.013 0.000 0.979 480 Y HN 0.162 nan 8.280 nan 0.000 0.521 481 G N -0.099 108.804 108.800 0.172 0.000 2.564 481 G HA2 -0.180 3.782 3.960 0.003 0.000 0.216 481 G HA3 -0.180 3.782 3.960 0.003 0.000 0.216 481 G C 1.343 176.306 174.900 0.106 0.000 1.124 481 G CA 0.896 46.097 45.100 0.169 0.000 0.764 481 G HN 0.416 nan 8.290 nan 0.000 0.550 482 L N -1.051 120.113 121.223 -0.098 0.000 2.463 482 L HA 0.121 4.463 4.340 0.003 0.000 0.219 482 L C 2.818 179.548 176.870 -0.233 0.000 1.088 482 L CA 0.102 54.773 54.840 -0.282 0.000 0.849 482 L CB -0.220 41.295 42.059 -0.905 0.000 1.012 482 L HN 0.185 nan 8.230 nan 0.000 0.468 483 Q N 0.820 120.540 119.800 -0.134 0.000 2.061 483 Q HA -0.206 4.136 4.340 0.003 0.000 0.204 483 Q C 2.412 178.378 176.000 -0.056 0.000 0.984 483 Q CA 1.874 57.660 55.803 -0.028 0.000 0.846 483 Q CB -0.290 28.467 28.738 0.031 0.000 0.902 483 Q HN 0.556 nan 8.270 nan 0.000 0.421 484 A N -0.178 122.575 122.820 -0.112 0.000 2.121 484 A HA -0.125 4.196 4.320 0.003 0.000 0.218 484 A C 0.948 178.286 177.584 -0.410 0.000 1.154 484 A CA 0.887 52.759 52.037 -0.275 0.000 0.679 484 A CB -0.341 18.426 19.000 -0.388 0.000 0.795 484 A HN 0.422 nan 8.150 nan 0.000 0.458 485 Y N -0.259 120.004 120.300 -0.062 0.000 2.571 485 Y HA 0.225 4.776 4.550 0.003 0.000 0.275 485 Y C 0.302 176.193 175.900 -0.015 0.000 1.179 485 Y CA 0.037 58.111 58.100 -0.044 0.000 1.242 485 Y CB 0.402 38.825 38.460 -0.062 0.000 1.126 485 Y HN 0.050 nan 8.280 nan 0.000 0.524 486 T N 0.156 114.750 114.554 0.067 0.000 2.841 486 T HA 0.353 4.704 4.350 0.003 0.000 0.283 486 T C -1.024 173.686 174.700 0.017 0.000 1.000 486 T CA -0.704 61.438 62.100 0.070 0.000 0.977 486 T CB 2.037 70.950 68.868 0.076 0.000 0.979 486 T HN -0.061 nan 8.240 nan 0.000 0.446 487 E N 1.993 122.219 120.200 0.044 0.000 2.158 487 E HA 0.513 4.864 4.350 0.003 0.000 0.271 487 E C -1.090 175.520 176.600 0.017 0.000 0.911 487 E CA -0.585 55.830 56.400 0.025 0.000 0.767 487 E CB 1.016 30.752 29.700 0.058 0.000 1.120 487 E HN 0.320 nan 8.360 nan 0.000 0.405 488 V N 5.449 125.355 119.914 -0.014 0.000 2.406 488 V HA 0.289 4.410 4.120 0.003 0.000 0.272 488 V C 0.169 176.270 176.094 0.013 0.000 1.043 488 V CA -0.436 61.867 62.300 0.004 0.000 0.915 488 V CB 1.018 32.828 31.823 -0.022 0.000 0.988 488 V HN 0.560 nan 8.190 nan 0.000 0.466 489 K N 3.199 123.615 120.400 0.027 0.000 2.244 489 K HA 0.526 4.848 4.320 0.003 0.000 0.260 489 K C -0.630 175.918 176.600 -0.087 0.000 0.951 489 K CA -0.389 55.883 56.287 -0.025 0.000 0.826 489 K CB 1.517 34.006 32.500 -0.017 0.000 1.108 489 K HN 0.676 nan 8.250 nan 0.000 0.433 490 T N 3.181 117.655 114.554 -0.134 0.000 2.749 490 T HA 0.296 4.648 4.350 0.003 0.000 0.287 490 T C -0.822 173.684 174.700 -0.323 0.000 0.970 490 T CA -0.549 61.421 62.100 -0.217 0.000 0.980 490 T CB 1.066 69.840 68.868 -0.156 0.000 0.924 490 T HN 0.292 nan 8.240 nan 0.000 0.456 491 V N 4.123 123.684 119.914 -0.589 0.000 2.384 491 V HA 0.449 4.570 4.120 0.003 0.000 0.287 491 V C 0.268 176.018 176.094 -0.574 0.000 1.020 491 V CA -0.719 61.196 62.300 -0.641 0.000 0.850 491 V CB 1.607 32.839 31.823 -0.985 0.000 0.987 491 V HN 0.897 nan 8.190 nan 0.000 0.436 492 T N 4.780 119.151 114.554 -0.306 0.000 2.842 492 T HA 0.479 4.831 4.350 0.003 0.000 0.308 492 T C -0.265 174.411 174.700 -0.041 0.000 1.041 492 T CA -0.256 61.729 62.100 -0.192 0.000 0.964 492 T CB 1.129 69.860 68.868 -0.229 0.000 0.972 492 T HN 0.365 nan 8.240 nan 0.000 0.460 493 V N 4.202 124.169 119.914 0.089 0.000 2.427 493 V HA 0.429 4.551 4.120 0.003 0.000 0.286 493 V C 0.520 176.839 176.094 0.375 0.000 1.034 493 V CA -1.119 61.315 62.300 0.224 0.000 0.893 493 V CB 1.549 33.542 31.823 0.284 0.000 0.982 493 V HN 0.695 nan 8.190 nan 0.000 0.452 494 K N 4.061 124.665 120.400 0.339 0.000 2.368 494 K HA 0.476 4.797 4.320 0.003 0.000 0.282 494 K C -0.528 176.130 176.600 0.097 0.000 1.035 494 K CA -0.266 56.168 56.287 0.244 0.000 0.973 494 K CB 1.066 33.680 32.500 0.190 0.000 0.957 494 K HN 0.683 nan 8.250 nan 0.000 0.474 495 V N 1.965 121.867 119.914 -0.020 0.000 2.960 495 V HA 0.416 4.538 4.120 0.003 0.000 0.315 495 V C -2.183 173.866 176.094 -0.076 0.000 1.087 495 V CA -2.000 60.292 62.300 -0.013 0.000 0.982 495 V CB 1.411 33.246 31.823 0.020 0.000 1.039 495 V HN 0.680 nan 8.190 nan 0.000 0.437 496 P HA -0.082 nan 4.420 nan 0.000 0.216 496 P C 0.075 177.332 177.300 -0.072 0.000 1.153 496 P CA 1.391 64.458 63.100 -0.055 0.000 0.858 496 P CB 0.121 31.799 31.700 -0.037 0.000 0.789 497 Q N -1.322 118.436 119.800 -0.070 0.000 2.476 497 Q HA 0.144 4.485 4.340 0.003 0.000 0.236 497 Q C -1.125 174.840 176.000 -0.059 0.000 0.844 497 Q CA -0.692 55.070 55.803 -0.069 0.000 0.972 497 Q CB 1.022 29.729 28.738 -0.052 0.000 1.498 497 Q HN -0.171 nan 8.270 nan 0.000 0.454 498 K N 3.620 123.983 120.400 -0.061 0.000 2.270 498 K HA 0.317 4.639 4.320 0.003 0.000 0.276 498 K C -0.995 175.592 176.600 -0.022 0.000 1.023 498 K CA 0.064 56.333 56.287 -0.030 0.000 0.955 498 K CB 0.704 33.200 32.500 -0.006 0.000 0.975 498 K HN 0.666 nan 8.250 nan 0.000 0.471 499 N N 1.009 119.698 118.700 -0.018 0.000 2.357 499 N HA 0.127 4.868 4.740 0.003 0.000 0.284 499 N C -0.881 174.624 175.510 -0.009 0.000 1.236 499 N CA -0.539 52.501 53.050 -0.016 0.000 0.774 499 N CB 2.022 40.493 38.487 -0.026 0.000 1.534 499 N HN 0.727 nan 8.380 nan 0.000 0.478 500 S N 0.000 115.697 115.700 -0.005 0.000 2.498 500 S HA 0.000 4.472 4.470 0.003 0.000 0.327 500 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 500 S CB 0.000 63.201 63.200 0.001 0.000 0.593 500 S HN 0.000 nan 8.310 nan 0.000 0.517