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 1zum_1_H 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 DVDKVAFTGX XXXXXXXXXX DATA SEQUENCE XXXXXXKRVT LELGGKSPNI IMSDADMDWA VEQAHFALFF NQGQCCCAGS DATA SEQUENCE RTFVQEDIYD EFVERSVARA KSRVVGNPFD SKTEQGPQVD ETQFKKILGY DATA SEQUENCE INTGKQEGAK LLCGGGIAAD RGYFIQPTVF GDVQDGMTIA KEEIFGPVMQ DATA SEQUENCE ILKFKTIEEV VGRANNSXXG LAAAVFTKDL DKANYLSQAL QAGTVWVNCY DATA SEQUENCE DVFGAQSPFG GYXXXXXXRE LGEYGLQAYT KVKTVTVKVP 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 0.000 177.582 177.584 -0.003 0.000 1.274 7 A CA 0.000 52.053 52.037 0.026 0.000 0.836 7 A CB 0.000 19.022 19.000 0.037 0.000 0.831 8 V N 3.918 123.794 119.914 -0.063 0.000 2.588 8 V HA 0.812 4.932 4.120 0.001 0.000 0.304 8 V C -2.477 173.510 176.094 -0.178 0.000 1.042 8 V CA -1.891 60.258 62.300 -0.251 0.000 0.877 8 V CB 1.651 33.288 31.823 -0.309 0.000 0.996 8 V HN 0.787 nan 8.190 nan 0.000 0.425 9 P HA 0.302 nan 4.420 nan 0.000 0.267 9 P C -0.445 176.866 177.300 0.018 0.000 1.200 9 P CA 0.079 63.138 63.100 -0.068 0.000 0.772 9 P CB 0.477 32.157 31.700 -0.032 0.000 0.855 10 A N 4.752 127.576 122.820 0.006 0.000 2.520 10 A HA 0.311 4.631 4.320 0.001 0.000 0.245 10 A C -1.631 175.897 177.584 -0.094 0.000 1.072 10 A CA -0.687 51.331 52.037 -0.031 0.000 0.761 10 A CB -0.970 18.006 19.000 -0.039 0.000 1.004 10 A HN 0.446 nan 8.150 nan 0.000 0.499 11 P HA 0.157 nan 4.420 nan 0.000 0.278 11 P C -0.890 176.213 177.300 -0.329 0.000 1.258 11 P CA -0.716 62.108 63.100 -0.460 0.000 0.811 11 P CB 0.791 31.821 31.700 -1.115 0.000 1.063 12 N N 1.299 119.840 118.700 -0.265 0.000 2.462 12 N HA 0.048 4.788 4.740 0.001 0.000 0.242 12 N C 0.760 175.971 175.510 -0.498 0.000 1.010 12 N CA -0.041 52.858 53.050 -0.252 0.000 0.939 12 N CB 0.559 38.995 38.487 -0.085 0.000 1.127 12 N HN 0.248 nan 8.380 nan 0.000 0.509 13 Q N 1.135 120.503 119.800 -0.720 0.000 2.500 13 Q HA -0.008 4.332 4.340 0.001 0.000 0.213 13 Q C -0.128 175.444 176.000 -0.713 0.000 0.974 13 Q CA 0.788 55.831 55.803 -1.266 0.000 0.918 13 Q CB 0.375 28.521 28.738 -0.987 0.000 0.980 13 Q HN 0.498 nan 8.270 nan 0.000 0.505 14 Q N 0.720 120.291 119.800 -0.382 0.000 3.048 14 Q HA 0.214 4.554 4.340 0.001 0.000 0.337 14 Q C -2.526 173.394 176.000 -0.133 0.000 0.845 14 Q CA -1.634 54.043 55.803 -0.210 0.000 0.942 14 Q CB 1.292 29.930 28.738 -0.166 0.000 1.454 14 Q HN 0.183 nan 8.270 nan 0.000 0.392 15 P HA -0.008 nan 4.420 nan 0.000 0.265 15 P C -0.055 177.226 177.300 -0.032 0.000 1.193 15 P CA 0.111 63.214 63.100 0.005 0.000 0.765 15 P CB 1.048 32.737 31.700 -0.019 0.000 0.823 16 E N 1.856 122.019 120.200 -0.062 0.000 2.366 16 E HA 0.215 4.565 4.350 0.001 0.000 0.266 16 E C -0.805 175.496 176.600 -0.498 0.000 1.051 16 E CA -0.697 55.499 56.400 -0.339 0.000 0.884 16 E CB 0.744 30.133 29.700 -0.519 0.000 1.006 16 E HN 0.154 nan 8.360 nan 0.000 0.417 17 V N 6.051 125.678 119.914 -0.478 0.000 2.383 17 V HA 0.124 4.244 4.120 0.001 0.000 0.275 17 V C 0.053 175.860 176.094 -0.477 0.000 1.036 17 V CA -0.031 62.067 62.300 -0.337 0.000 0.889 17 V CB 0.766 32.481 31.823 -0.180 0.000 0.985 17 V HN 0.726 nan 8.190 nan 0.000 0.459 18 F N 1.805 121.768 119.950 0.021 0.000 2.678 18 F HA 0.246 4.774 4.527 0.000 0.000 0.291 18 F C 0.912 176.596 175.800 -0.194 0.000 1.123 18 F CA -0.015 57.961 58.000 -0.041 0.000 1.395 18 F CB 0.493 39.523 39.000 0.050 0.000 1.121 18 F HN 0.393 nan 8.300 nan 0.000 0.592 19 C N 1.706 120.962 119.300 -0.073 0.000 2.397 19 C HA 0.421 4.881 4.460 0.001 0.000 0.325 19 C C 0.137 174.923 174.990 -0.339 0.000 1.201 19 C CA -0.892 57.830 59.018 -0.494 0.000 1.377 19 C CB 0.727 28.087 27.740 -0.634 0.000 2.038 19 C HN 0.523 nan 8.230 nan 0.000 0.457 20 N N 1.009 119.491 118.700 -0.363 0.000 2.361 20 N HA 0.073 4.813 4.740 0.001 0.000 0.253 20 N C -0.457 174.991 175.510 -0.104 0.000 1.413 20 N CA -0.273 52.663 53.050 -0.189 0.000 0.821 20 N CB 0.037 38.418 38.487 -0.177 0.000 1.380 20 N HN 0.803 nan 8.380 nan 0.000 0.493 21 Q N -0.260 119.536 119.800 -0.007 0.000 3.105 21 Q HA 0.550 4.890 4.340 0.001 0.000 0.280 21 Q C -0.424 175.881 176.000 0.508 0.000 1.042 21 Q CA -1.052 54.898 55.803 0.245 0.000 0.857 21 Q CB 1.577 30.502 28.738 0.312 0.000 1.468 21 Q HN 0.042 nan 8.270 nan 0.000 0.494 22 I N 1.511 122.353 120.570 0.452 0.000 2.395 22 I HA 0.180 4.351 4.170 0.001 0.000 0.289 22 I C -0.583 175.756 176.117 0.371 0.000 1.023 22 I CA 0.052 61.563 61.300 0.351 0.000 1.350 22 I CB -0.042 38.073 38.000 0.192 0.000 1.409 22 I HN 0.476 nan 8.210 nan 0.000 0.507 23 F N 8.079 128.010 119.950 -0.032 0.000 2.334 23 F HA 0.563 5.090 4.527 0.000 0.000 0.367 23 F C -0.328 175.320 175.800 -0.253 0.000 1.115 23 F CA -0.421 57.315 58.000 -0.440 0.000 1.116 23 F CB 0.457 39.022 39.000 -0.725 0.000 1.230 23 F HN 0.235 nan 8.300 nan 0.000 0.484 24 I N 5.677 125.937 120.570 -0.515 0.000 2.569 24 I HA 0.196 4.366 4.170 0.001 0.000 0.290 24 I C -0.373 175.475 176.117 -0.449 0.000 1.088 24 I CA -1.042 59.996 61.300 -0.435 0.000 1.047 24 I CB 1.822 39.557 38.000 -0.442 0.000 1.237 24 I HN 0.500 nan 8.210 nan 0.000 0.421 25 N N 4.667 123.114 118.700 -0.422 0.000 2.740 25 N HA -0.242 4.498 4.740 0.001 0.000 0.248 25 N C 0.094 175.338 175.510 -0.443 0.000 1.062 25 N CA 1.275 54.131 53.050 -0.322 0.000 0.704 25 N CB -1.074 37.315 38.487 -0.164 0.000 0.968 25 N HN 0.933 nan 8.380 nan 0.000 0.547 26 N N -1.547 116.651 118.700 -0.837 0.000 2.741 26 N HA -0.237 4.503 4.740 0.001 0.000 0.251 26 N C -0.752 174.334 175.510 -0.707 0.000 1.112 26 N CA 1.199 53.769 53.050 -0.801 0.000 0.750 26 N CB -0.330 38.017 38.487 -0.232 0.000 1.119 26 N HN 0.600 nan 8.380 nan 0.000 0.561 27 E N -0.977 118.721 120.200 -0.838 0.000 2.336 27 E HA 0.376 4.727 4.350 0.001 0.000 0.267 27 E C -1.083 175.151 176.600 -0.610 0.000 0.906 27 E CA -0.692 55.383 56.400 -0.543 0.000 0.781 27 E CB 1.227 30.704 29.700 -0.372 0.000 1.261 27 E HN 0.121 nan 8.360 nan 0.000 0.436 28 W N 1.969 123.186 121.300 -0.140 0.000 2.391 28 W HA 0.316 4.977 4.660 0.000 0.000 0.311 28 W C 0.175 176.588 176.519 -0.176 0.000 1.087 28 W CA -0.360 56.985 57.345 -0.001 0.000 1.209 28 W CB 0.869 30.368 29.460 0.065 0.000 1.273 28 W HN 0.289 nan 8.180 nan 0.000 0.482 29 H N 1.752 120.962 119.070 0.233 0.000 2.690 29 H HA 0.241 4.797 4.556 0.001 0.000 0.368 29 H C -0.660 174.749 175.328 0.134 0.000 1.150 29 H CA -1.065 55.061 56.048 0.129 0.000 1.174 29 H CB 1.993 31.785 29.762 0.050 0.000 1.684 29 H HN 0.225 nan 8.280 nan 0.000 0.538 30 D N 0.682 121.206 120.400 0.207 0.000 2.354 30 D HA 0.287 4.927 4.640 0.001 0.000 0.247 30 D C 0.393 176.768 176.300 0.126 0.000 1.138 30 D CA -0.373 53.707 54.000 0.134 0.000 0.958 30 D CB 1.188 42.039 40.800 0.085 0.000 1.144 30 D HN 0.614 nan 8.370 nan 0.000 0.458 31 A N 0.610 123.483 122.820 0.088 0.000 2.406 31 A HA 0.124 4.444 4.320 0.001 0.000 0.243 31 A C 1.537 179.157 177.584 0.060 0.000 1.082 31 A CA -0.454 51.624 52.037 0.068 0.000 0.786 31 A CB 0.301 19.335 19.000 0.055 0.000 1.029 31 A HN 0.403 nan 8.150 nan 0.000 0.495 32 V N 1.801 121.743 119.914 0.047 0.000 2.392 32 V HA -0.232 3.888 4.120 0.001 0.000 0.249 32 V C 2.709 178.828 176.094 0.041 0.000 1.059 32 V CA 2.723 65.047 62.300 0.041 0.000 1.051 32 V CB -0.877 30.964 31.823 0.030 0.000 0.658 32 V HN 1.116 nan 8.190 nan 0.000 0.455 33 S N -0.962 114.763 115.700 0.041 0.000 2.522 33 S HA -0.118 4.352 4.470 0.001 0.000 0.227 33 S C 1.312 175.937 174.600 0.043 0.000 0.986 33 S CA 0.324 58.549 58.200 0.041 0.000 0.929 33 S CB -0.071 63.156 63.200 0.046 0.000 0.769 33 S HN 0.518 nan 8.310 nan 0.000 0.529 34 R N -0.201 120.325 120.500 0.044 0.000 3.922 34 R HA -0.097 4.243 4.340 0.001 0.000 0.447 34 R C -0.500 175.824 176.300 0.040 0.000 1.035 34 R CA 1.196 57.321 56.100 0.041 0.000 1.289 34 R CB -2.397 27.925 30.300 0.036 0.000 1.906 34 R HN 0.574 nan 8.270 nan 0.000 0.540 35 K N 1.498 121.927 120.400 0.049 0.000 2.258 35 K HA 0.275 4.595 4.320 0.001 0.000 0.264 35 K C 0.804 177.436 176.600 0.053 0.000 1.007 35 K CA 0.831 57.154 56.287 0.060 0.000 0.941 35 K CB 0.718 33.267 32.500 0.081 0.000 0.966 35 K HN 0.301 nan 8.250 nan 0.000 0.480 36 T N -0.982 113.608 114.554 0.059 0.000 2.900 36 T HA 0.630 4.981 4.350 0.001 0.000 0.303 36 T C -0.790 173.973 174.700 0.104 0.000 1.142 36 T CA -1.031 61.073 62.100 0.007 0.000 1.007 36 T CB 0.759 69.592 68.868 -0.058 0.000 1.156 36 T HN 0.458 nan 8.240 nan 0.000 0.490 37 F N -0.271 119.684 119.950 0.009 0.000 2.577 37 F HA 0.905 5.432 4.527 0.001 0.000 0.318 37 F C -3.063 172.775 175.800 0.063 0.000 1.065 37 F CA -3.059 54.989 58.000 0.080 0.000 0.929 37 F CB 1.474 40.560 39.000 0.143 0.000 1.237 37 F HN 0.418 nan 8.300 nan 0.000 0.468 38 P HA 0.213 nan 4.420 nan 0.000 0.286 38 P C -1.026 176.406 177.300 0.221 0.000 1.261 38 P CA -0.210 62.967 63.100 0.128 0.000 0.821 38 P CB 2.003 33.770 31.700 0.113 0.000 1.013 39 T N 1.595 116.206 114.554 0.095 0.000 2.807 39 T HA 0.426 4.776 4.350 0.001 0.000 0.279 39 T C -0.592 174.142 174.700 0.058 0.000 0.993 39 T CA -0.519 61.656 62.100 0.124 0.000 0.970 39 T CB 0.398 69.324 68.868 0.098 0.000 0.950 39 T HN 0.080 nan 8.240 nan 0.000 0.441 40 V N 5.435 125.382 119.914 0.055 0.000 2.612 40 V HA 0.475 4.595 4.120 0.001 0.000 0.301 40 V C 0.483 176.585 176.094 0.014 0.000 1.046 40 V CA -1.170 61.151 62.300 0.034 0.000 0.946 40 V CB 1.716 33.574 31.823 0.059 0.000 1.003 40 V HN 0.876 nan 8.190 nan 0.000 0.459 41 N N 5.719 124.417 118.700 -0.004 0.000 2.415 41 N HA 0.216 4.956 4.740 0.001 0.000 0.246 41 N C -1.326 174.152 175.510 -0.053 0.000 1.078 41 N CA -2.075 50.962 53.050 -0.021 0.000 0.942 41 N CB 1.588 40.068 38.487 -0.013 0.000 1.140 41 N HN 0.335 nan 8.380 nan 0.000 0.501 42 P HA -0.080 nan 4.420 nan 0.000 0.223 42 P C 0.669 177.759 177.300 -0.351 0.000 1.144 42 P CA 0.859 63.913 63.100 -0.077 0.000 0.783 42 P CB 0.413 32.089 31.700 -0.040 0.000 0.771 43 S N -0.736 114.830 115.700 -0.223 0.000 2.461 43 S HA -0.030 4.440 4.470 0.001 0.000 0.228 43 S C 1.769 176.352 174.600 -0.029 0.000 1.005 43 S CA 1.719 59.851 58.200 -0.113 0.000 0.942 43 S CB -0.518 62.733 63.200 0.083 0.000 0.776 43 S HN 0.462 nan 8.310 nan 0.000 0.514 44 T N -3.632 110.846 114.554 -0.127 0.000 2.954 44 T HA 0.466 4.816 4.350 0.001 0.000 0.252 44 T C 1.485 176.059 174.700 -0.209 0.000 0.983 44 T CA 0.756 62.785 62.100 -0.117 0.000 0.941 44 T CB 0.398 69.232 68.868 -0.057 0.000 1.141 44 T HN 0.451 nan 8.240 nan 0.000 0.500 45 G N 1.639 110.272 108.800 -0.277 0.000 2.179 45 G HA2 -0.232 3.729 3.960 0.001 0.000 0.260 45 G HA3 -0.232 3.729 3.960 0.001 0.000 0.260 45 G C -0.206 174.644 174.900 -0.083 0.000 0.977 45 G CA 0.225 45.177 45.100 -0.245 0.000 0.641 45 G HN 0.687 nan 8.290 nan 0.000 0.533 46 E N -0.175 119.983 120.200 -0.069 0.000 2.319 46 E HA 0.487 4.837 4.350 0.001 0.000 0.268 46 E C 0.432 177.021 176.600 -0.017 0.000 1.050 46 E CA -0.745 55.633 56.400 -0.036 0.000 0.878 46 E CB 1.893 31.570 29.700 -0.039 0.000 1.066 46 E HN 0.084 nan 8.360 nan 0.000 0.406 47 V N 3.559 123.468 119.914 -0.009 0.000 2.572 47 V HA -0.035 4.085 4.120 0.001 0.000 0.291 47 V C 1.267 177.350 176.094 -0.019 0.000 1.039 47 V CA 0.514 62.812 62.300 -0.003 0.000 1.055 47 V CB 0.572 32.396 31.823 0.001 0.000 0.969 47 V HN 0.676 nan 8.190 nan 0.000 0.482 48 I N 3.552 124.110 120.570 -0.020 0.000 2.339 48 I HA 0.051 4.222 4.170 0.001 0.000 0.245 48 I C 0.960 177.044 176.117 -0.055 0.000 1.096 48 I CA 1.299 62.577 61.300 -0.036 0.000 1.408 48 I CB 0.308 38.289 38.000 -0.032 0.000 1.092 48 I HN 0.890 nan 8.210 nan 0.000 0.423 49 C N -1.924 117.341 119.300 -0.058 0.000 3.211 49 C HA 0.514 4.974 4.460 0.001 0.000 0.350 49 C C -0.970 173.962 174.990 -0.097 0.000 1.413 49 C CA -1.080 57.889 59.018 -0.080 0.000 1.203 49 C CB 1.124 28.802 27.740 -0.103 0.000 1.506 49 C HN 0.211 nan 8.230 nan 0.000 0.448 50 Q N 0.315 120.044 119.800 -0.119 0.000 2.222 50 Q HA 0.830 5.170 4.340 0.001 0.000 0.252 50 Q C -0.846 174.995 176.000 -0.265 0.000 0.926 50 Q CA -0.313 55.394 55.803 -0.160 0.000 0.899 50 Q CB 1.691 30.367 28.738 -0.103 0.000 1.250 50 Q HN 0.821 nan 8.270 nan 0.000 0.441 51 V N 1.925 121.550 119.914 -0.481 0.000 2.709 51 V HA 0.716 4.837 4.120 0.001 0.000 0.308 51 V C -0.677 175.072 176.094 -0.576 0.000 1.062 51 V CA -1.176 60.764 62.300 -0.600 0.000 0.901 51 V CB 1.831 33.070 31.823 -0.972 0.000 1.003 51 V HN 0.955 nan 8.190 nan 0.000 0.425 52 A N 2.797 125.465 122.820 -0.254 0.000 2.546 52 A HA 0.206 4.526 4.320 0.001 0.000 0.243 52 A C 0.366 177.938 177.584 -0.021 0.000 1.063 52 A CA 0.284 52.269 52.037 -0.087 0.000 0.757 52 A CB -0.042 18.976 19.000 0.029 0.000 0.991 52 A HN 0.897 nan 8.150 nan 0.000 0.503 53 E N 2.748 122.988 120.200 0.066 0.000 1.986 53 E HA 0.372 4.722 4.350 0.001 0.000 0.264 53 E C 0.567 177.188 176.600 0.034 0.000 1.023 53 E CA -0.310 56.166 56.400 0.127 0.000 0.834 53 E CB 0.286 30.041 29.700 0.092 0.000 1.111 53 E HN 0.806 nan 8.360 nan 0.000 0.417 54 G N 3.512 112.336 108.800 0.040 0.000 2.442 54 G HA2 0.063 4.023 3.960 0.001 0.000 0.249 54 G HA3 0.063 4.023 3.960 0.001 0.000 0.249 54 G C -0.342 174.559 174.900 0.001 0.000 1.263 54 G CA -0.228 44.889 45.100 0.029 0.000 0.846 54 G HN 0.578 nan 8.290 nan 0.000 0.555 55 D N -0.047 120.365 120.400 0.020 0.000 2.781 55 D HA 0.190 4.830 4.640 0.001 0.000 0.295 55 D C 1.304 177.625 176.300 0.035 0.000 1.143 55 D CA -0.799 53.219 54.000 0.029 0.000 1.076 55 D CB 1.741 42.563 40.800 0.036 0.000 1.444 55 D HN 0.290 nan 8.370 nan 0.000 0.567 56 K N 0.360 120.785 120.400 0.040 0.000 2.089 56 K HA -0.204 4.116 4.320 0.001 0.000 0.210 56 K C 1.485 178.112 176.600 0.045 0.000 1.048 56 K CA 1.831 58.145 56.287 0.045 0.000 0.926 56 K CB 0.060 32.581 32.500 0.036 0.000 0.714 56 K HN 0.317 nan 8.250 nan 0.000 0.448 57 E N 0.146 120.365 120.200 0.033 0.000 2.150 57 E HA -0.152 4.199 4.350 0.001 0.000 0.193 57 E C 1.638 178.247 176.600 0.014 0.000 0.985 57 E CA 1.215 57.631 56.400 0.026 0.000 0.814 57 E CB 0.045 29.757 29.700 0.021 0.000 0.752 57 E HN 0.452 nan 8.360 nan 0.000 0.466 58 D N 0.430 120.836 120.400 0.010 0.000 2.149 58 D HA -0.109 4.532 4.640 0.001 0.000 0.201 58 D C 2.101 178.389 176.300 -0.021 0.000 0.972 58 D CA 0.794 54.785 54.000 -0.015 0.000 0.835 58 D CB 0.056 40.857 40.800 0.002 0.000 0.966 58 D HN 0.053 nan 8.370 nan 0.000 0.476 59 V N 1.962 121.882 119.914 0.011 0.000 2.343 59 V HA -0.210 3.911 4.120 0.001 0.000 0.247 59 V C 2.010 178.110 176.094 0.010 0.000 1.051 59 V CA 1.655 63.963 62.300 0.014 0.000 1.036 59 V CB -0.379 31.477 31.823 0.054 0.000 0.654 59 V HN 0.022 nan 8.190 nan 0.000 0.451 60 D N 0.113 120.555 120.400 0.071 0.000 2.104 60 D HA -0.176 4.465 4.640 0.001 0.000 0.194 60 D C 2.273 178.582 176.300 0.016 0.000 0.994 60 D CA 1.355 55.426 54.000 0.118 0.000 0.830 60 D CB -0.183 40.685 40.800 0.113 0.000 0.959 60 D HN 0.419 nan 8.370 nan 0.000 0.452 61 K N 0.469 120.852 120.400 -0.029 0.000 2.097 61 K HA -0.043 4.278 4.320 0.001 0.000 0.206 61 K C 2.110 178.641 176.600 -0.114 0.000 1.049 61 K CA 1.132 57.371 56.287 -0.079 0.000 0.933 61 K CB -0.055 32.365 32.500 -0.133 0.000 0.717 61 K HN 0.028 nan 8.250 nan 0.000 0.442 62 A N 0.895 123.643 122.820 -0.120 0.000 1.873 62 A HA -0.123 4.197 4.320 0.001 0.000 0.215 62 A C 2.361 179.866 177.584 -0.132 0.000 1.186 62 A CA 1.436 53.395 52.037 -0.130 0.000 0.616 62 A CB -0.727 18.212 19.000 -0.102 0.000 0.823 62 A HN 0.066 nan 8.150 nan 0.000 0.442 63 V N 0.291 120.103 119.914 -0.171 0.000 2.392 63 V HA -0.289 3.831 4.120 0.001 0.000 0.249 63 V C 2.430 178.434 176.094 -0.150 0.000 1.059 63 V CA 2.396 64.546 62.300 -0.249 0.000 1.051 63 V CB -0.706 30.747 31.823 -0.617 0.000 0.658 63 V HN 0.544 nan 8.190 nan 0.000 0.455 64 K N 0.113 120.458 120.400 -0.092 0.000 2.097 64 K HA -0.045 4.275 4.320 0.001 0.000 0.205 64 K C 2.309 178.887 176.600 -0.037 0.000 1.050 64 K CA 1.302 57.567 56.287 -0.036 0.000 0.938 64 K CB -0.344 32.149 32.500 -0.011 0.000 0.718 64 K HN 0.478 nan 8.250 nan 0.000 0.442 65 A N 1.581 124.362 122.820 -0.066 0.000 1.898 65 A HA -0.081 4.240 4.320 0.001 0.000 0.216 65 A C 2.371 179.927 177.584 -0.047 0.000 1.181 65 A CA 1.725 53.722 52.037 -0.067 0.000 0.620 65 A CB -0.608 18.324 19.000 -0.113 0.000 0.819 65 A HN 0.310 nan 8.150 nan 0.000 0.442 66 A N -0.049 122.735 122.820 -0.060 0.000 1.877 66 A HA -0.150 4.171 4.320 0.001 0.000 0.216 66 A C 2.181 179.787 177.584 0.035 0.000 1.186 66 A CA 2.139 54.154 52.037 -0.036 0.000 0.620 66 A CB -0.470 18.485 19.000 -0.076 0.000 0.822 66 A HN 0.456 nan 8.150 nan 0.000 0.443 67 R N 0.311 120.824 120.500 0.022 0.000 2.105 67 R HA -0.060 4.280 4.340 0.001 0.000 0.239 67 R C 2.060 178.439 176.300 0.132 0.000 1.135 67 R CA 2.036 58.188 56.100 0.086 0.000 0.967 67 R CB -0.876 29.453 30.300 0.049 0.000 0.861 67 R HN 0.400 nan 8.270 nan 0.000 0.442 68 A N 0.043 122.910 122.820 0.078 0.000 1.930 68 A HA 0.058 4.378 4.320 0.001 0.000 0.217 68 A C 2.310 179.956 177.584 0.103 0.000 1.175 68 A CA 1.491 53.573 52.037 0.075 0.000 0.627 68 A CB -0.903 18.119 19.000 0.036 0.000 0.815 68 A HN 0.466 nan 8.150 nan 0.000 0.443 69 A N -2.047 120.838 122.820 0.108 0.000 2.121 69 A HA 0.055 4.375 4.320 0.001 0.000 0.218 69 A C 1.716 179.463 177.584 0.270 0.000 1.154 69 A CA 1.207 53.328 52.037 0.140 0.000 0.679 69 A CB -0.549 18.488 19.000 0.063 0.000 0.795 69 A HN 0.575 nan 8.150 nan 0.000 0.458 70 F N 0.246 120.268 119.950 0.120 0.000 2.765 70 F HA 0.196 4.724 4.527 0.000 0.000 0.302 70 F C 0.682 176.551 175.800 0.114 0.000 1.111 70 F CA -0.211 57.885 58.000 0.159 0.000 1.359 70 F CB 0.155 39.235 39.000 0.134 0.000 1.097 70 F HN 0.091 nan 8.300 nan 0.000 0.577 71 Q N 1.583 121.437 119.800 0.090 0.000 2.361 71 Q HA 0.039 4.380 4.340 0.001 0.000 0.276 71 Q C -0.186 175.766 176.000 -0.080 0.000 1.022 71 Q CA -0.167 55.642 55.803 0.011 0.000 0.898 71 Q CB 0.763 29.526 28.738 0.043 0.000 1.246 71 Q HN 0.241 nan 8.270 nan 0.000 0.410 72 L N 1.600 122.765 121.223 -0.097 0.000 2.578 72 L HA 0.107 4.447 4.340 0.001 0.000 0.279 72 L C 1.278 178.115 176.870 -0.056 0.000 1.227 72 L CA 2.235 57.013 54.840 -0.104 0.000 0.900 72 L CB 0.043 42.062 42.059 -0.067 0.000 1.144 72 L HN 0.924 nan 8.230 nan 0.000 0.496 73 G N 1.937 110.703 108.800 -0.057 0.000 2.195 73 G HA2 -0.288 3.672 3.960 0.001 0.000 0.246 73 G HA3 -0.288 3.672 3.960 0.001 0.000 0.246 73 G C 0.377 175.272 174.900 -0.009 0.000 0.984 73 G CA 0.404 45.487 45.100 -0.028 0.000 0.633 73 G HN 1.132 nan 8.290 nan 0.000 0.525 74 S N 0.615 116.314 115.700 -0.001 0.000 2.596 74 S HA 0.549 5.019 4.470 0.001 0.000 0.260 74 S C -0.585 174.055 174.600 0.067 0.000 1.336 74 S CA -0.162 58.064 58.200 0.044 0.000 0.993 74 S CB 1.773 65.019 63.200 0.078 0.000 0.923 74 S HN 0.017 nan 8.310 nan 0.000 0.567 75 P HA -0.073 nan 4.420 nan 0.000 0.215 75 P C 1.284 178.704 177.300 0.199 0.000 1.153 75 P CA 1.079 64.251 63.100 0.120 0.000 0.853 75 P CB -0.116 31.662 31.700 0.130 0.000 0.788 76 W N 0.299 121.623 121.300 0.040 0.000 2.388 76 W HA -0.128 4.532 4.660 0.000 0.000 0.294 76 W C 1.665 178.206 176.519 0.038 0.000 1.212 76 W CA 0.684 58.072 57.345 0.072 0.000 1.271 76 W CB -0.049 29.483 29.460 0.121 0.000 1.126 76 W HN -0.148 nan 8.180 nan 0.000 0.535 77 R N 0.290 120.801 120.500 0.019 0.000 2.093 77 R HA -0.029 4.312 4.340 0.001 0.000 0.224 77 R C 2.080 178.293 176.300 -0.146 0.000 1.101 77 R CA 0.933 56.934 56.100 -0.165 0.000 0.979 77 R CB -0.663 29.514 30.300 -0.205 0.000 0.877 77 R HN 0.293 nan 8.270 nan 0.000 0.441 78 R N -0.120 120.333 120.500 -0.078 0.000 2.200 78 R HA 0.153 4.493 4.340 0.001 0.000 0.208 78 R C 1.156 177.410 176.300 -0.076 0.000 1.033 78 R CA -0.157 55.902 56.100 -0.068 0.000 1.000 78 R CB -0.032 30.244 30.300 -0.039 0.000 0.906 78 R HN 0.114 nan 8.270 nan 0.000 0.462 79 M N 2.327 121.878 119.600 -0.082 0.000 2.248 79 M HA -0.068 4.412 4.480 0.001 0.000 0.343 79 M C -0.706 175.540 176.300 -0.091 0.000 1.243 79 M CA 0.462 55.716 55.300 -0.076 0.000 1.025 79 M CB 0.489 33.065 32.600 -0.039 0.000 1.759 79 M HN -0.040 nan 8.290 nan 0.000 0.452 80 D N 4.011 124.384 120.400 -0.046 0.000 2.472 80 D HA 0.063 4.704 4.640 0.001 0.000 0.237 80 D C 0.841 177.129 176.300 -0.019 0.000 1.141 80 D CA 0.547 54.534 54.000 -0.023 0.000 0.875 80 D CB 0.987 41.790 40.800 0.005 0.000 1.192 80 D HN 0.764 nan 8.370 nan 0.000 0.450 81 A N 2.392 125.195 122.820 -0.028 0.000 1.908 81 A HA -0.229 4.091 4.320 0.001 0.000 0.218 81 A C 2.138 179.727 177.584 0.007 0.000 1.181 81 A CA 2.278 54.299 52.037 -0.027 0.000 0.627 81 A CB -0.696 18.308 19.000 0.007 0.000 0.818 81 A HN 0.612 nan 8.150 nan 0.000 0.445 82 S N -1.095 114.622 115.700 0.028 0.000 2.419 82 S HA -0.278 4.192 4.470 0.001 0.000 0.235 82 S C 1.821 176.446 174.600 0.043 0.000 1.019 82 S CA 1.749 59.969 58.200 0.034 0.000 0.982 82 S CB -0.714 62.508 63.200 0.037 0.000 0.789 82 S HN 0.750 nan 8.310 nan 0.000 0.490 83 H N 1.393 120.444 119.070 -0.032 0.000 2.470 83 H HA 0.246 4.803 4.556 0.000 0.000 0.289 83 H C 2.323 177.633 175.328 -0.030 0.000 1.033 83 H CA 1.250 57.278 56.048 -0.033 0.000 1.331 83 H CB -0.019 29.720 29.762 -0.039 0.000 1.414 83 H HN 0.349 nan 8.280 nan 0.000 0.545 84 R N -0.711 119.775 120.500 -0.024 0.000 2.096 84 R HA -0.065 4.275 4.340 0.001 0.000 0.235 84 R C 2.498 178.817 176.300 0.031 0.000 1.127 84 R CA 1.033 57.133 56.100 -0.000 0.000 0.968 84 R CB -0.454 29.804 30.300 -0.069 0.000 0.861 84 R HN 0.411 nan 8.270 nan 0.000 0.440 85 G N 1.320 110.126 108.800 0.009 0.000 2.418 85 G HA2 -0.244 3.716 3.960 0.001 0.000 0.217 85 G HA3 -0.244 3.716 3.960 0.001 0.000 0.217 85 G C 1.437 176.317 174.900 -0.033 0.000 1.158 85 G CA 0.256 45.370 45.100 0.023 0.000 0.771 85 G HN 0.139 nan 8.290 nan 0.000 0.545 86 R N 0.219 120.640 120.500 -0.131 0.000 2.081 86 R HA 0.054 4.395 4.340 0.001 0.000 0.235 86 R C 2.634 178.803 176.300 -0.217 0.000 1.131 86 R CA 0.620 56.608 56.100 -0.187 0.000 0.960 86 R CB -1.035 29.086 30.300 -0.298 0.000 0.856 86 R HN 0.405 nan 8.270 nan 0.000 0.436 87 L N 0.440 121.464 121.223 -0.332 0.000 2.083 87 L HA -0.140 4.200 4.340 0.001 0.000 0.209 87 L C 2.499 179.342 176.870 -0.044 0.000 1.083 87 L CA 1.007 55.605 54.840 -0.403 0.000 0.752 87 L CB -0.464 41.026 42.059 -0.948 0.000 0.899 87 L HN 0.104 nan 8.230 nan 0.000 0.433 88 L N -0.402 120.911 121.223 0.151 0.000 2.093 88 L HA -0.187 4.154 4.340 0.001 0.000 0.208 88 L C 2.372 179.343 176.870 0.168 0.000 1.085 88 L CA 0.926 55.940 54.840 0.289 0.000 0.755 88 L CB -0.516 41.707 42.059 0.273 0.000 0.904 88 L HN 0.338 nan 8.230 nan 0.000 0.435 89 N N -0.098 118.654 118.700 0.086 0.000 2.188 89 N HA -0.190 4.551 4.740 0.001 0.000 0.184 89 N C 1.956 177.501 175.510 0.059 0.000 1.018 89 N CA 0.903 53.991 53.050 0.063 0.000 0.858 89 N CB -0.185 38.319 38.487 0.028 0.000 0.989 89 N HN 0.146 nan 8.380 nan 0.000 0.426 90 R N 1.322 121.844 120.500 0.037 0.000 2.092 90 R HA 0.001 4.342 4.340 0.001 0.000 0.231 90 R C 2.003 178.356 176.300 0.089 0.000 1.119 90 R CA 0.761 56.884 56.100 0.037 0.000 0.970 90 R CB -0.970 29.323 30.300 -0.012 0.000 0.864 90 R HN 0.195 nan 8.270 nan 0.000 0.440 91 L N 0.253 121.568 121.223 0.153 0.000 2.046 91 L HA 0.067 4.407 4.340 0.001 0.000 0.208 91 L C 2.069 179.015 176.870 0.126 0.000 1.077 91 L CA 2.233 57.181 54.840 0.180 0.000 0.747 91 L CB -1.037 41.185 42.059 0.272 0.000 0.896 91 L HN 0.235 nan 8.230 nan 0.000 0.432 92 A N -0.739 122.153 122.820 0.120 0.000 1.902 92 A HA -0.215 4.105 4.320 0.001 0.000 0.217 92 A C 1.988 179.622 177.584 0.084 0.000 1.181 92 A CA 1.881 53.978 52.037 0.100 0.000 0.623 92 A CB -0.841 18.219 19.000 0.100 0.000 0.818 92 A HN 0.547 nan 8.150 nan 0.000 0.443 93 D N 0.031 120.476 120.400 0.076 0.000 2.144 93 D HA -0.088 4.552 4.640 0.001 0.000 0.200 93 D C 1.920 178.265 176.300 0.076 0.000 0.978 93 D CA 0.894 54.934 54.000 0.067 0.000 0.833 93 D CB -0.294 40.539 40.800 0.055 0.000 0.961 93 D HN 0.470 nan 8.370 nan 0.000 0.470 94 L N 0.270 121.543 121.223 0.083 0.000 2.093 94 L HA -0.076 4.265 4.340 0.001 0.000 0.208 94 L C 2.451 179.393 176.870 0.121 0.000 1.085 94 L CA 0.593 55.488 54.840 0.092 0.000 0.755 94 L CB -0.214 41.894 42.059 0.082 0.000 0.904 94 L HN -0.006 nan 8.230 nan 0.000 0.435 95 I N -0.204 120.436 120.570 0.117 0.000 2.315 95 I HA -0.270 3.901 4.170 0.001 0.000 0.248 95 I C 2.576 178.759 176.117 0.109 0.000 1.117 95 I CA 1.208 62.587 61.300 0.132 0.000 1.404 95 I CB -0.139 37.924 38.000 0.105 0.000 1.071 95 I HN 0.303 nan 8.210 nan 0.000 0.419 96 E N 1.120 121.369 120.200 0.082 0.000 2.150 96 E HA -0.248 4.103 4.350 0.001 0.000 0.193 96 E C 2.364 179.016 176.600 0.088 0.000 0.985 96 E CA 0.751 57.188 56.400 0.061 0.000 0.814 96 E CB 0.046 29.776 29.700 0.049 0.000 0.752 96 E HN 0.272 nan 8.360 nan 0.000 0.466 97 R N 0.387 120.948 120.500 0.102 0.000 2.073 97 R HA -0.125 4.215 4.340 0.001 0.000 0.234 97 R C 0.430 176.815 176.300 0.142 0.000 1.134 97 R CA 1.803 57.968 56.100 0.109 0.000 0.952 97 R CB 0.049 30.408 30.300 0.098 0.000 0.850 97 R HN 0.110 nan 8.270 nan 0.000 0.433 98 D N -0.094 120.414 120.400 0.180 0.000 2.460 98 D HA 0.025 4.665 4.640 0.001 0.000 0.229 98 D C 1.062 177.508 176.300 0.242 0.000 1.170 98 D CA -0.010 54.133 54.000 0.239 0.000 0.827 98 D CB 0.192 41.200 40.800 0.347 0.000 0.973 98 D HN 0.230 nan 8.370 nan 0.000 0.496 99 R N 0.322 120.929 120.500 0.179 0.000 2.080 99 R HA -0.143 4.197 4.340 0.001 0.000 0.236 99 R C 1.460 177.904 176.300 0.240 0.000 1.137 99 R CA 1.633 57.803 56.100 0.116 0.000 0.943 99 R CB -0.089 30.200 30.300 -0.017 0.000 0.846 99 R HN 0.015 nan 8.270 nan 0.000 0.431 100 T N 0.109 114.898 114.554 0.391 0.000 2.684 100 T HA -0.225 4.125 4.350 0.001 0.000 0.267 100 T C 1.405 176.336 174.700 0.386 0.000 1.036 100 T CA 1.710 64.104 62.100 0.491 0.000 1.148 100 T CB -0.551 68.547 68.868 0.382 0.000 0.863 100 T HN 0.409 nan 8.240 nan 0.000 0.436 101 Y N 1.668 122.074 120.300 0.177 0.000 2.145 101 Y HA -0.070 4.480 4.550 0.001 0.000 0.286 101 Y C 2.054 177.997 175.900 0.073 0.000 1.145 101 Y CA 1.088 59.241 58.100 0.087 0.000 1.148 101 Y CB -0.634 37.818 38.460 -0.014 0.000 0.981 101 Y HN 0.115 nan 8.280 nan 0.000 0.507 102 L N -0.226 120.953 121.223 -0.073 0.000 2.083 102 L HA -0.230 4.111 4.340 0.001 0.000 0.209 102 L C 2.775 179.606 176.870 -0.065 0.000 1.083 102 L CA 1.211 55.963 54.840 -0.148 0.000 0.752 102 L CB -0.908 41.181 42.059 0.051 0.000 0.899 102 L HN 0.388 nan 8.230 nan 0.000 0.433 103 A N -0.211 122.657 122.820 0.081 0.000 1.902 103 A HA -0.166 4.154 4.320 0.001 0.000 0.217 103 A C 2.493 180.227 177.584 0.250 0.000 1.181 103 A CA 1.710 53.829 52.037 0.136 0.000 0.623 103 A CB -0.654 18.461 19.000 0.192 0.000 0.818 103 A HN 0.414 nan 8.150 nan 0.000 0.443 104 A N -0.638 122.398 122.820 0.359 0.000 1.898 104 A HA 0.021 4.341 4.320 0.001 0.000 0.216 104 A C 2.109 179.793 177.584 0.166 0.000 1.181 104 A CA 1.613 53.894 52.037 0.408 0.000 0.620 104 A CB -0.579 18.587 19.000 0.276 0.000 0.819 104 A HN 0.661 nan 8.150 nan 0.000 0.442 105 L N -0.127 121.021 121.223 -0.125 0.000 2.131 105 L HA -0.109 4.231 4.340 0.001 0.000 0.210 105 L C 2.188 179.009 176.870 -0.082 0.000 1.092 105 L CA 2.592 57.316 54.840 -0.195 0.000 0.759 105 L CB -0.502 41.264 42.059 -0.489 0.000 0.903 105 L HN 0.498 nan 8.230 nan 0.000 0.435 106 E N -1.014 119.148 120.200 -0.063 0.000 2.051 106 E HA -0.185 4.165 4.350 0.001 0.000 0.192 106 E C 2.034 178.595 176.600 -0.065 0.000 0.991 106 E CA 1.991 58.361 56.400 -0.050 0.000 0.799 106 E CB -0.345 29.332 29.700 -0.039 0.000 0.748 106 E HN 0.473 nan 8.360 nan 0.000 0.449 107 T N 0.854 115.364 114.554 -0.074 0.000 2.746 107 T HA -0.152 4.198 4.350 0.001 0.000 0.267 107 T C 1.720 176.325 174.700 -0.159 0.000 1.039 107 T CA 1.208 63.189 62.100 -0.198 0.000 1.142 107 T CB -0.396 68.210 68.868 -0.437 0.000 0.866 107 T HN 0.117 nan 8.240 nan 0.000 0.444 108 L N 1.325 122.547 121.223 -0.002 0.000 2.012 108 L HA -0.124 4.216 4.340 0.001 0.000 0.210 108 L C 2.057 178.930 176.870 0.006 0.000 1.073 108 L CA 1.968 56.864 54.840 0.093 0.000 0.748 108 L CB -0.488 41.649 42.059 0.130 0.000 0.891 108 L HN 0.103 nan 8.230 nan 0.000 0.431 109 D N -1.708 118.680 120.400 -0.020 0.000 2.213 109 D HA -0.138 4.502 4.640 0.001 0.000 0.205 109 D C 1.914 178.186 176.300 -0.048 0.000 0.961 109 D CA 0.818 54.803 54.000 -0.025 0.000 0.853 109 D CB 0.003 40.794 40.800 -0.014 0.000 0.967 109 D HN 0.457 nan 8.370 nan 0.000 0.496 110 N N -0.748 117.909 118.700 -0.071 0.000 2.439 110 N HA -0.005 4.735 4.740 0.001 0.000 0.176 110 N C 1.364 176.792 175.510 -0.136 0.000 1.029 110 N CA 1.620 54.614 53.050 -0.094 0.000 0.886 110 N CB 0.897 39.328 38.487 -0.094 0.000 1.057 110 N HN 0.233 nan 8.380 nan 0.000 0.437 111 G N 1.390 110.101 108.800 -0.149 0.000 2.231 111 G HA2 -0.241 3.719 3.960 0.001 0.000 0.206 111 G HA3 -0.241 3.719 3.960 0.001 0.000 0.206 111 G C -0.135 174.658 174.900 -0.179 0.000 0.996 111 G CA 0.300 45.295 45.100 -0.176 0.000 0.645 111 G HN 0.681 nan 8.290 nan 0.000 0.498 112 K N 1.005 121.294 120.400 -0.185 0.000 2.355 112 K HA 0.475 4.795 4.320 0.001 0.000 0.270 112 K C -2.702 173.806 176.600 -0.153 0.000 1.003 112 K CA -1.315 54.865 56.287 -0.178 0.000 0.957 112 K CB 0.513 32.885 32.500 -0.213 0.000 0.939 112 K HN 0.065 nan 8.250 nan 0.000 0.482 113 P HA -0.114 nan 4.420 nan 0.000 0.264 113 P C -0.235 177.037 177.300 -0.046 0.000 1.193 113 P CA -0.029 63.036 63.100 -0.059 0.000 0.763 113 P CB 0.134 31.840 31.700 0.009 0.000 0.810 114 Y N 4.805 124.982 120.300 -0.206 0.000 2.151 114 Y HA -0.282 4.269 4.550 0.000 0.000 0.284 114 Y C 1.853 177.774 175.900 0.035 0.000 1.166 114 Y CA 1.856 59.878 58.100 -0.130 0.000 1.163 114 Y CB -0.932 37.462 38.460 -0.111 0.000 0.974 114 Y HN 0.088 nan 8.280 nan 0.000 0.511 115 V N 0.344 120.229 119.914 -0.047 0.000 2.392 115 V HA -0.331 3.790 4.120 0.001 0.000 0.249 115 V C 2.326 178.407 176.094 -0.022 0.000 1.059 115 V CA 1.776 64.030 62.300 -0.077 0.000 1.051 115 V CB -0.670 31.187 31.823 0.056 0.000 0.658 115 V HN 0.437 nan 8.190 nan 0.000 0.455 116 I N -0.227 120.357 120.570 0.024 0.000 2.286 116 I HA -0.113 4.057 4.170 0.001 0.000 0.245 116 I C 2.584 178.733 176.117 0.053 0.000 1.104 116 I CA 1.334 62.691 61.300 0.095 0.000 1.397 116 I CB -1.508 36.572 38.000 0.134 0.000 1.072 116 I HN 0.254 nan 8.210 nan 0.000 0.417 117 S N 0.243 115.928 115.700 -0.025 0.000 2.374 117 S HA -0.247 4.223 4.470 0.001 0.000 0.227 117 S C 2.056 176.626 174.600 -0.050 0.000 1.037 117 S CA 1.517 59.696 58.200 -0.036 0.000 1.024 117 S CB -0.536 62.632 63.200 -0.054 0.000 0.861 117 S HN 0.466 nan 8.310 nan 0.000 0.456 118 Y N 1.426 121.568 120.300 -0.264 0.000 2.184 118 Y HA 0.072 4.623 4.550 0.000 0.000 0.290 118 Y C 1.870 177.710 175.900 -0.099 0.000 1.129 118 Y CA 1.310 59.265 58.100 -0.242 0.000 1.144 118 Y CB -0.106 38.062 38.460 -0.488 0.000 0.995 118 Y HN 0.117 nan 8.280 nan 0.000 0.513 119 L N -1.433 119.859 121.223 0.116 0.000 2.375 119 L HA -0.035 4.305 4.340 0.001 0.000 0.215 119 L C 1.550 178.455 176.870 0.059 0.000 1.108 119 L CA 0.177 55.077 54.840 0.100 0.000 0.830 119 L CB -0.046 42.102 42.059 0.148 0.000 0.959 119 L HN 0.140 nan 8.230 nan 0.000 0.457 120 V N -1.127 118.837 119.914 0.083 0.000 2.784 120 V HA -0.027 4.093 4.120 0.001 0.000 0.231 120 V C 1.618 177.766 176.094 0.091 0.000 1.128 120 V CA 0.813 63.187 62.300 0.124 0.000 1.178 120 V CB -0.277 31.700 31.823 0.256 0.000 0.943 120 V HN 0.154 nan 8.190 nan 0.000 0.500 121 D N 0.920 121.378 120.400 0.097 0.000 2.103 121 D HA -0.182 4.458 4.640 0.001 0.000 0.190 121 D C 2.117 178.418 176.300 0.001 0.000 0.997 121 D CA 1.375 55.410 54.000 0.059 0.000 0.833 121 D CB -0.277 40.560 40.800 0.061 0.000 0.961 121 D HN 0.083 nan 8.370 nan 0.000 0.447 122 L N 0.608 121.803 121.223 -0.047 0.000 2.042 122 L HA -0.181 4.159 4.340 0.001 0.000 0.210 122 L C 2.003 178.832 176.870 -0.068 0.000 1.076 122 L CA 1.703 56.492 54.840 -0.085 0.000 0.749 122 L CB -1.008 40.930 42.059 -0.203 0.000 0.893 122 L HN 0.107 nan 8.230 nan 0.000 0.432 123 D N -0.573 119.786 120.400 -0.069 0.000 2.097 123 D HA -0.210 4.430 4.640 0.001 0.000 0.195 123 D C 2.360 178.673 176.300 0.022 0.000 0.989 123 D CA 1.244 55.226 54.000 -0.030 0.000 0.827 123 D CB 0.096 40.886 40.800 -0.016 0.000 0.966 123 D HN 0.167 nan 8.370 nan 0.000 0.456 124 M N -0.542 119.081 119.600 0.039 0.000 2.159 124 M HA -0.123 4.358 4.480 0.001 0.000 0.263 124 M C 2.189 178.549 176.300 0.099 0.000 1.063 124 M CA 0.665 56.010 55.300 0.076 0.000 1.110 124 M CB -0.013 32.627 32.600 0.066 0.000 1.374 124 M HN 0.000 nan 8.290 nan 0.000 0.411 125 V N 0.935 120.886 119.914 0.061 0.000 2.261 125 V HA -0.271 3.850 4.120 0.001 0.000 0.246 125 V C 2.299 178.457 176.094 0.105 0.000 1.047 125 V CA 1.728 64.076 62.300 0.079 0.000 1.015 125 V CB -0.606 31.241 31.823 0.040 0.000 0.642 125 V HN 0.457 nan 8.190 nan 0.000 0.446 126 L N -0.593 120.674 121.223 0.073 0.000 2.012 126 L HA -0.238 4.102 4.340 0.001 0.000 0.210 126 L C 2.571 179.504 176.870 0.106 0.000 1.073 126 L CA 1.859 56.746 54.840 0.079 0.000 0.748 126 L CB -0.660 41.425 42.059 0.044 0.000 0.891 126 L HN 0.285 nan 8.230 nan 0.000 0.431 127 K N -0.925 119.536 120.400 0.102 0.000 2.148 127 K HA -0.175 4.146 4.320 0.001 0.000 0.204 127 K C 2.289 178.990 176.600 0.169 0.000 1.050 127 K CA 1.391 57.746 56.287 0.114 0.000 0.942 127 K CB -0.355 32.194 32.500 0.083 0.000 0.724 127 K HN 0.387 nan 8.250 nan 0.000 0.446 128 C N 1.003 120.427 119.300 0.208 0.000 2.453 128 C HA -0.026 4.434 4.460 0.001 0.000 0.277 128 C C 2.360 177.581 174.990 0.384 0.000 1.262 128 C CA 0.546 59.751 59.018 0.313 0.000 1.718 128 C CB -0.852 27.130 27.740 0.403 0.000 2.031 128 C HN 0.388 nan 8.230 nan 0.000 0.480 129 L N 0.336 121.732 121.223 0.288 0.000 2.056 129 L HA -0.076 4.264 4.340 0.001 0.000 0.207 129 L C 3.021 180.032 176.870 0.235 0.000 1.078 129 L CA 1.600 56.601 54.840 0.269 0.000 0.749 129 L CB -0.706 41.467 42.059 0.189 0.000 0.901 129 L HN 0.314 nan 8.230 nan 0.000 0.433 130 R N -1.186 119.423 120.500 0.182 0.000 2.092 130 R HA -0.197 4.143 4.340 0.001 0.000 0.231 130 R C 2.288 178.654 176.300 0.111 0.000 1.119 130 R CA 1.521 57.697 56.100 0.127 0.000 0.970 130 R CB -0.453 29.905 30.300 0.098 0.000 0.864 130 R HN 0.276 nan 8.270 nan 0.000 0.440 131 Y N 0.196 120.504 120.300 0.013 0.000 2.114 131 Y HA -0.266 4.285 4.550 0.000 0.000 0.284 131 Y C 1.718 177.557 175.900 -0.102 0.000 1.143 131 Y CA 1.475 59.517 58.100 -0.096 0.000 1.135 131 Y CB -0.469 37.893 38.460 -0.163 0.000 0.980 131 Y HN -0.008 nan 8.280 nan 0.000 0.499 132 Y N -0.248 120.141 120.300 0.148 0.000 2.293 132 Y HA -0.161 4.390 4.550 0.000 0.000 0.291 132 Y C 2.623 178.563 175.900 0.066 0.000 1.137 132 Y CA 0.927 59.095 58.100 0.114 0.000 1.202 132 Y CB -0.579 37.988 38.460 0.177 0.000 0.990 132 Y HN 0.279 nan 8.280 nan 0.000 0.537 133 A N 0.053 122.979 122.820 0.176 0.000 1.940 133 A HA -0.178 4.142 4.320 0.001 0.000 0.219 133 A C 2.487 180.086 177.584 0.024 0.000 1.176 133 A CA 1.803 53.910 52.037 0.116 0.000 0.631 133 A CB -1.410 17.645 19.000 0.090 0.000 0.814 133 A HN 0.474 nan 8.150 nan 0.000 0.446 134 G N -2.617 106.123 108.800 -0.099 0.000 2.484 134 G HA2 -0.168 3.793 3.960 0.001 0.000 0.218 134 G HA3 -0.168 3.793 3.960 0.001 0.000 0.218 134 G C 1.278 176.038 174.900 -0.234 0.000 1.130 134 G CA 0.581 45.553 45.100 -0.213 0.000 0.784 134 G HN 0.687 nan 8.290 nan 0.000 0.543 135 W N 0.469 121.651 121.300 -0.198 0.000 2.770 135 W HA 0.325 4.985 4.660 0.001 0.000 0.256 135 W C 2.680 179.174 176.519 -0.041 0.000 1.291 135 W CA 0.115 57.374 57.345 -0.143 0.000 1.396 135 W CB 0.369 29.739 29.460 -0.151 0.000 1.114 135 W HN 0.234 nan 8.180 nan 0.000 0.637 136 A N 1.169 124.121 122.820 0.220 0.000 1.927 136 A HA -0.291 4.029 4.320 0.001 0.000 0.220 136 A C 1.326 178.984 177.584 0.124 0.000 1.185 136 A CA 2.436 54.565 52.037 0.153 0.000 0.639 136 A CB -0.794 18.265 19.000 0.099 0.000 0.820 136 A HN 0.366 nan 8.150 nan 0.000 0.451 137 D N -2.363 118.094 120.400 0.095 0.000 2.593 137 D HA 0.202 4.843 4.640 0.001 0.000 0.241 137 D C 0.527 176.853 176.300 0.043 0.000 1.257 137 D CA -0.026 54.015 54.000 0.068 0.000 0.828 137 D CB 0.028 40.855 40.800 0.044 0.000 1.049 137 D HN 0.468 nan 8.370 nan 0.000 0.490 138 K N -0.582 119.860 120.400 0.070 0.000 2.477 138 K HA 0.058 4.379 4.320 0.001 0.000 0.208 138 K C -0.487 176.037 176.600 -0.126 0.000 1.117 138 K CA -0.502 55.726 56.287 -0.098 0.000 1.039 138 K CB 0.820 33.303 32.500 -0.028 0.000 0.937 138 K HN -0.030 nan 8.250 nan 0.000 0.570 139 Y N 2.918 123.185 120.300 -0.056 0.000 2.714 139 Y HA 0.148 4.699 4.550 0.000 0.000 0.333 139 Y C -0.448 175.444 175.900 -0.013 0.000 1.220 139 Y CA -1.297 56.791 58.100 -0.020 0.000 1.513 139 Y CB -0.920 37.545 38.460 0.008 0.000 1.435 139 Y HN 0.080 nan 8.280 nan 0.000 0.489 140 H N 1.157 120.204 119.070 -0.038 0.000 2.707 140 H HA 0.391 4.948 4.556 0.000 0.000 0.359 140 H C 0.929 175.976 175.328 -0.467 0.000 1.113 140 H CA 0.243 56.192 56.048 -0.165 0.000 1.422 140 H CB 0.866 30.584 29.762 -0.074 0.000 1.443 140 H HN 0.731 nan 8.280 nan 0.000 0.591 141 G N 1.034 109.607 108.800 -0.378 0.000 2.510 141 G HA2 0.447 4.407 3.960 0.001 0.000 0.280 141 G HA3 0.447 4.407 3.960 0.001 0.000 0.280 141 G C -0.739 174.018 174.900 -0.239 0.000 1.386 141 G CA -0.845 43.867 45.100 -0.646 0.000 1.047 141 G HN 0.562 nan 8.290 nan 0.000 0.527 142 K N -0.944 119.372 120.400 -0.141 0.000 2.443 142 K HA 0.566 4.886 4.320 0.001 0.000 0.251 142 K C -0.936 175.690 176.600 0.043 0.000 0.972 142 K CA -0.731 55.535 56.287 -0.034 0.000 0.833 142 K CB 2.166 34.655 32.500 -0.018 0.000 1.317 142 K HN 0.599 nan 8.250 nan 0.000 0.441 143 T N -1.035 113.566 114.554 0.079 0.000 2.779 143 T HA 0.595 4.945 4.350 0.001 0.000 0.280 143 T C -0.097 174.679 174.700 0.126 0.000 0.987 143 T CA -0.750 61.456 62.100 0.176 0.000 0.966 143 T CB 0.086 69.117 68.868 0.272 0.000 0.933 143 T HN 0.389 nan 8.240 nan 0.000 0.442 144 I N 5.220 125.862 120.570 0.120 0.000 2.354 144 I HA 0.348 4.518 4.170 0.001 0.000 0.292 144 I C -1.869 174.312 176.117 0.106 0.000 0.989 144 I CA -2.734 58.614 61.300 0.080 0.000 1.188 144 I CB 2.317 40.337 38.000 0.033 0.000 1.342 144 I HN 0.499 nan 8.210 nan 0.000 0.457 145 P HA 0.183 nan 4.420 nan 0.000 0.225 145 P C -0.052 177.296 177.300 0.080 0.000 1.813 145 P CA 0.035 63.189 63.100 0.090 0.000 1.013 145 P CB 0.221 31.960 31.700 0.064 0.000 1.961 146 I N 1.158 121.784 120.570 0.093 0.000 2.836 146 I HA 0.058 4.228 4.170 0.001 0.000 0.285 146 I C 0.229 176.416 176.117 0.117 0.000 1.174 146 I CA -0.103 61.243 61.300 0.078 0.000 1.405 146 I CB 0.687 38.717 38.000 0.050 0.000 1.385 146 I HN 0.043 nan 8.210 nan 0.000 0.594 147 D N 4.628 125.086 120.400 0.097 0.000 2.400 147 D HA 0.395 5.035 4.640 0.001 0.000 0.238 147 D C 0.398 176.839 176.300 0.236 0.000 1.157 147 D CA 1.273 55.346 54.000 0.121 0.000 0.889 147 D CB 0.711 41.561 40.800 0.083 0.000 1.199 147 D HN 0.938 nan 8.370 nan 0.000 0.436 148 G N 1.743 110.660 108.800 0.196 0.000 2.796 148 G HA2 -0.196 3.764 3.960 0.001 0.000 0.571 148 G HA3 -0.196 3.764 3.960 0.001 0.000 0.571 148 G C -0.746 174.201 174.900 0.078 0.000 1.370 148 G CA -0.702 44.524 45.100 0.209 0.000 0.856 148 G HN 0.522 nan 8.290 nan 0.000 0.538 149 D N 0.956 121.193 120.400 -0.271 0.000 2.608 149 D HA 0.482 5.122 4.640 0.001 0.000 0.224 149 D C -0.118 175.750 176.300 -0.720 0.000 1.123 149 D CA 0.978 54.741 54.000 -0.395 0.000 1.030 149 D CB -0.459 40.123 40.800 -0.364 0.000 1.093 149 D HN 0.272 nan 8.370 nan 0.000 0.497 150 F N 0.510 120.503 119.950 0.070 0.000 2.613 150 F HA 0.377 4.905 4.527 0.000 0.000 0.310 150 F C -0.437 175.475 175.800 0.185 0.000 1.085 150 F CA -1.434 56.624 58.000 0.098 0.000 0.945 150 F CB 1.711 40.742 39.000 0.052 0.000 1.298 150 F HN -0.125 nan 8.300 nan 0.000 0.455 151 F N 2.227 122.312 119.950 0.224 0.000 2.402 151 F HA 0.685 5.212 4.527 0.000 0.000 0.355 151 F C -0.651 175.263 175.800 0.190 0.000 1.123 151 F CA -1.205 56.900 58.000 0.176 0.000 1.021 151 F CB 1.141 40.236 39.000 0.159 0.000 1.160 151 F HN 0.271 nan 8.300 nan 0.000 0.451 152 S N 6.810 122.542 115.700 0.052 0.000 2.500 152 S HA 0.817 5.288 4.470 0.001 0.000 0.301 152 S C -1.462 173.015 174.600 -0.204 0.000 1.092 152 S CA -0.287 57.789 58.200 -0.207 0.000 1.030 152 S CB 0.740 63.889 63.200 -0.084 0.000 1.031 152 S HN 0.700 nan 8.310 nan 0.000 0.483 153 Y N 0.060 120.117 120.300 -0.405 0.000 2.625 153 Y HA 0.791 5.341 4.550 0.001 0.000 0.338 153 Y C -0.510 175.272 175.900 -0.197 0.000 1.123 153 Y CA -1.025 56.904 58.100 -0.285 0.000 1.046 153 Y CB 0.869 39.107 38.460 -0.369 0.000 1.299 153 Y HN 0.564 nan 8.280 nan 0.000 0.464 154 T N -0.401 114.194 114.554 0.068 0.000 2.908 154 T HA 0.758 5.108 4.350 0.001 0.000 0.290 154 T C -0.942 173.781 174.700 0.038 0.000 1.034 154 T CA -1.081 61.014 62.100 -0.010 0.000 1.010 154 T CB 1.997 70.845 68.868 -0.033 0.000 1.068 154 T HN 0.832 nan 8.240 nan 0.000 0.481 155 R N 0.707 121.230 120.500 0.039 0.000 2.534 155 R HA 0.358 4.698 4.340 0.001 0.000 0.301 155 R C -0.706 175.666 176.300 0.121 0.000 0.961 155 R CA -0.724 55.407 56.100 0.052 0.000 0.871 155 R CB 1.418 31.779 30.300 0.101 0.000 1.170 155 R HN 0.754 nan 8.270 nan 0.000 0.446 156 H N 1.940 121.031 119.070 0.034 0.000 2.787 156 H HA 0.139 4.695 4.556 0.000 0.000 0.275 156 H C -0.371 175.016 175.328 0.099 0.000 1.183 156 H CA -0.391 55.687 56.048 0.051 0.000 1.290 156 H CB 0.971 30.734 29.762 0.002 0.000 1.438 156 H HN 0.350 nan 8.280 nan 0.000 0.487 157 E N 4.042 124.372 120.200 0.217 0.000 2.250 157 E HA 0.223 4.573 4.350 0.001 0.000 0.265 157 E C -2.377 174.351 176.600 0.214 0.000 1.033 157 E CA -2.251 54.261 56.400 0.187 0.000 0.888 157 E CB 1.062 30.856 29.700 0.157 0.000 1.151 157 E HN 0.384 nan 8.360 nan 0.000 0.412 158 P HA -0.026 nan 4.420 nan 0.000 0.274 158 P C 0.448 177.892 177.300 0.240 0.000 1.237 158 P CA -0.121 63.158 63.100 0.298 0.000 0.793 158 P CB 0.697 32.692 31.700 0.491 0.000 0.977 159 V N 0.705 120.686 119.914 0.111 0.000 2.453 159 V HA 0.064 4.184 4.120 0.001 0.000 0.247 159 V C 1.464 177.465 176.094 -0.155 0.000 1.048 159 V CA 2.573 64.879 62.300 0.011 0.000 1.049 159 V CB -1.315 30.495 31.823 -0.021 0.000 0.672 159 V HN 1.035 nan 8.190 nan 0.000 0.457 160 G N -0.835 107.703 108.800 -0.437 0.000 2.246 160 G HA2 -0.139 3.821 3.960 0.001 0.000 0.196 160 G HA3 -0.139 3.821 3.960 0.001 0.000 0.196 160 G C -0.496 173.998 174.900 -0.677 0.000 1.180 160 G CA -0.222 44.182 45.100 -1.160 0.000 1.291 160 G HN 0.209 nan 8.290 nan 0.000 0.508 161 V N 1.336 121.000 119.914 -0.417 0.000 2.389 161 V HA 0.435 4.556 4.120 0.001 0.000 0.264 161 V C 0.323 176.345 176.094 -0.121 0.000 1.049 161 V CA -0.247 61.922 62.300 -0.219 0.000 0.932 161 V CB 0.372 32.095 31.823 -0.166 0.000 1.011 161 V HN 0.790 nan 8.190 nan 0.000 0.475 162 C N 4.760 124.025 119.300 -0.058 0.000 2.281 162 C HA 0.702 5.162 4.460 0.001 0.000 0.325 162 C C 1.041 176.041 174.990 0.017 0.000 1.282 162 C CA -0.887 58.143 59.018 0.020 0.000 1.640 162 C CB 0.396 28.230 27.740 0.157 0.000 2.288 162 C HN 0.999 nan 8.230 nan 0.000 0.507 163 G N 3.062 111.873 108.800 0.019 0.000 2.325 163 G HA2 0.531 4.491 3.960 0.001 0.000 0.298 163 G HA3 0.531 4.491 3.960 0.001 0.000 0.298 163 G C -0.823 174.112 174.900 0.059 0.000 1.134 163 G CA -0.140 44.974 45.100 0.025 0.000 0.876 163 G HN 0.808 nan 8.290 nan 0.000 0.452 164 Q N 1.707 121.540 119.800 0.054 0.000 2.310 164 Q HA 0.409 4.749 4.340 0.001 0.000 0.270 164 Q C -0.766 175.265 176.000 0.051 0.000 1.025 164 Q CA -0.451 55.390 55.803 0.063 0.000 0.772 164 Q CB 2.736 31.506 28.738 0.054 0.000 1.253 164 Q HN 0.528 nan 8.270 nan 0.000 0.450 165 I N 4.837 125.442 120.570 0.059 0.000 2.354 165 I HA 0.411 4.581 4.170 0.001 0.000 0.286 165 I C -0.096 175.962 176.117 -0.099 0.000 1.007 165 I CA -0.758 60.565 61.300 0.039 0.000 1.167 165 I CB 0.740 38.855 38.000 0.191 0.000 1.320 165 I HN 0.528 nan 8.210 nan 0.000 0.458 166 I N 5.726 126.242 120.570 -0.090 0.000 2.562 166 I HA 0.717 4.887 4.170 0.001 0.000 0.301 166 I C -2.521 173.483 176.117 -0.189 0.000 1.003 166 I CA -2.230 58.975 61.300 -0.158 0.000 1.127 166 I CB 1.839 39.777 38.000 -0.104 0.000 1.304 166 I HN 0.234 nan 8.210 nan 0.000 0.446 167 P HA 0.078 nan 4.420 nan 0.000 0.289 167 P C -0.062 177.065 177.300 -0.288 0.000 1.299 167 P CA -0.122 62.731 63.100 -0.411 0.000 0.766 167 P CB 0.470 31.785 31.700 -0.641 0.000 1.226 168 W N 0.363 121.560 121.300 -0.172 0.000 3.211 168 W HA 0.032 4.692 4.660 0.000 0.000 0.292 168 W C 0.983 177.347 176.519 -0.257 0.000 1.268 168 W CA 0.277 57.518 57.345 -0.174 0.000 1.702 168 W CB -1.618 27.753 29.460 -0.148 0.000 1.092 168 W HN 0.229 nan 8.180 nan 0.000 0.643 169 N N 2.367 120.740 118.700 -0.544 0.000 2.142 169 N HA -0.194 4.546 4.740 0.001 0.000 0.186 169 N C -0.029 174.995 175.510 -0.811 0.000 1.023 169 N CA 1.068 53.751 53.050 -0.612 0.000 0.852 169 N CB -1.222 36.749 38.487 -0.860 0.000 0.998 169 N HN 0.096 nan 8.380 nan 0.000 0.424 170 F N -0.457 119.316 119.950 -0.295 0.000 2.710 170 F HA 0.445 4.973 4.527 0.000 0.000 0.345 170 F C -1.816 173.833 175.800 -0.253 0.000 1.362 170 F CA -2.161 55.670 58.000 -0.281 0.000 1.175 170 F CB 2.067 40.827 39.000 -0.400 0.000 1.561 170 F HN -0.142 nan 8.300 nan 0.000 0.593 171 P HA -0.227 nan 4.420 nan 0.000 0.214 171 P C 1.874 179.146 177.300 -0.047 0.000 1.169 171 P CA 1.726 64.799 63.100 -0.046 0.000 0.908 171 P CB 0.413 32.105 31.700 -0.014 0.000 0.791 172 L N -2.082 119.120 121.223 -0.034 0.000 2.072 172 L HA -0.132 4.208 4.340 0.001 0.000 0.205 172 L C 2.444 179.269 176.870 -0.074 0.000 1.079 172 L CA 0.847 55.670 54.840 -0.029 0.000 0.752 172 L CB -0.935 41.121 42.059 -0.006 0.000 0.906 172 L HN -0.022 nan 8.230 nan 0.000 0.436 173 L N -0.566 120.578 121.223 -0.132 0.000 2.017 173 L HA -0.209 4.131 4.340 0.001 0.000 0.208 173 L C 2.482 179.059 176.870 -0.489 0.000 1.073 173 L CA 1.847 56.500 54.840 -0.313 0.000 0.745 173 L CB -0.417 41.369 42.059 -0.455 0.000 0.894 173 L HN 0.174 nan 8.230 nan 0.000 0.432 174 M N -1.032 118.319 119.600 -0.415 0.000 2.213 174 M HA -0.218 4.262 4.480 0.001 0.000 0.263 174 M C 2.240 178.476 176.300 -0.107 0.000 1.062 174 M CA 1.570 56.673 55.300 -0.328 0.000 1.105 174 M CB -1.150 31.301 32.600 -0.248 0.000 1.385 174 M HN 0.524 nan 8.290 nan 0.000 0.417 175 Q N 0.201 119.950 119.800 -0.085 0.000 2.046 175 Q HA -0.119 4.222 4.340 0.001 0.000 0.200 175 Q C 2.059 178.058 176.000 -0.002 0.000 0.975 175 Q CA 1.934 57.715 55.803 -0.037 0.000 0.836 175 Q CB -0.018 28.700 28.738 -0.034 0.000 0.896 175 Q HN 0.466 nan 8.270 nan 0.000 0.428 176 A N -0.030 122.802 122.820 0.021 0.000 1.933 176 A HA -0.178 4.142 4.320 0.001 0.000 0.218 176 A C 1.562 179.277 177.584 0.218 0.000 1.175 176 A CA 1.213 53.311 52.037 0.103 0.000 0.628 176 A CB -1.099 17.981 19.000 0.133 0.000 0.814 176 A HN 0.641 nan 8.150 nan 0.000 0.444 177 W N 0.416 121.703 121.300 -0.022 0.000 2.374 177 W HA -0.045 4.615 4.660 0.000 0.000 0.288 177 W C 2.072 178.536 176.519 -0.092 0.000 1.218 177 W CA 1.340 58.674 57.345 -0.019 0.000 1.245 177 W CB -0.148 29.300 29.460 -0.020 0.000 1.126 177 W HN 0.233 nan 8.180 nan 0.000 0.545 178 K N -0.455 120.023 120.400 0.129 0.000 2.128 178 K HA 0.102 4.422 4.320 0.001 0.000 0.202 178 K C 2.030 178.528 176.600 -0.170 0.000 1.050 178 K CA 0.670 56.956 56.287 -0.001 0.000 0.966 178 K CB -0.799 31.720 32.500 0.031 0.000 0.759 178 K HN 0.222 nan 8.250 nan 0.000 0.454 179 L N 0.203 121.351 121.223 -0.124 0.000 2.109 179 L HA -0.036 4.304 4.340 0.001 0.000 0.207 179 L C 2.464 179.210 176.870 -0.208 0.000 1.086 179 L CA 1.163 55.899 54.840 -0.174 0.000 0.760 179 L CB -1.018 40.957 42.059 -0.140 0.000 0.910 179 L HN 0.223 nan 8.230 nan 0.000 0.437 180 G N 1.554 110.246 108.800 -0.179 0.000 2.628 180 G HA2 -0.248 3.713 3.960 0.001 0.000 0.217 180 G HA3 -0.248 3.713 3.960 0.001 0.000 0.217 180 G C -0.499 174.072 174.900 -0.548 0.000 1.240 180 G CA 1.183 46.156 45.100 -0.213 0.000 0.792 180 G HN 0.304 nan 8.290 nan 0.000 0.593 181 P HA -0.017 nan 4.420 nan 0.000 0.217 181 P C 2.058 178.949 177.300 -0.681 0.000 1.151 181 P CA 2.053 64.598 63.100 -0.925 0.000 0.828 181 P CB -0.185 31.004 31.700 -0.852 0.000 0.788 182 A N 0.507 122.785 122.820 -0.904 0.000 1.858 182 A HA -0.128 4.192 4.320 0.001 0.000 0.216 182 A C 2.456 179.943 177.584 -0.161 0.000 1.190 182 A CA 1.528 53.113 52.037 -0.754 0.000 0.617 182 A CB -1.595 17.019 19.000 -0.644 0.000 0.827 182 A HN 0.121 nan 8.150 nan 0.000 0.443 183 L N -0.984 120.211 121.223 -0.047 0.000 2.156 183 L HA -0.087 4.254 4.340 0.001 0.000 0.208 183 L C 3.017 180.077 176.870 0.317 0.000 1.095 183 L CA 0.796 55.812 54.840 0.293 0.000 0.770 183 L CB -0.566 41.648 42.059 0.260 0.000 0.914 183 L HN 0.431 nan 8.230 nan 0.000 0.439 184 A N 0.336 123.242 122.820 0.142 0.000 1.972 184 A HA -0.177 4.143 4.320 0.001 0.000 0.219 184 A C 2.215 179.861 177.584 0.104 0.000 1.169 184 A CA 2.117 54.245 52.037 0.153 0.000 0.635 184 A CB -0.774 18.341 19.000 0.191 0.000 0.810 184 A HN 0.501 nan 8.150 nan 0.000 0.446 185 T N -4.401 110.194 114.554 0.069 0.000 3.144 185 T HA 0.427 4.777 4.350 0.001 0.000 0.249 185 T C 1.215 175.989 174.700 0.123 0.000 1.089 185 T CA 0.918 63.073 62.100 0.091 0.000 0.989 185 T CB 0.112 69.029 68.868 0.081 0.000 0.992 185 T HN 1.654 nan 8.240 nan 0.000 0.540 186 G N 1.640 110.521 108.800 0.134 0.000 2.136 186 G HA2 -0.238 3.722 3.960 0.001 0.000 0.242 186 G HA3 -0.238 3.722 3.960 0.001 0.000 0.242 186 G C -0.043 175.169 174.900 0.520 0.000 0.989 186 G CA -0.279 44.877 45.100 0.093 0.000 0.682 186 G HN 0.580 nan 8.290 nan 0.000 0.522 187 N N -0.594 118.401 118.700 0.492 0.000 2.379 187 N HA 0.593 5.334 4.740 0.001 0.000 0.260 187 N C 0.550 176.319 175.510 0.432 0.000 1.254 187 N CA 0.476 53.754 53.050 0.380 0.000 0.958 187 N CB 1.810 40.407 38.487 0.182 0.000 1.208 187 N HN 0.716 nan 8.380 nan 0.000 0.532 188 V N -2.138 117.864 119.914 0.146 0.000 2.815 188 V HA 0.742 4.862 4.120 0.001 0.000 0.314 188 V C -0.163 175.901 176.094 -0.051 0.000 1.064 188 V CA -0.724 61.587 62.300 0.018 0.000 0.952 188 V CB 1.672 33.513 31.823 0.029 0.000 1.020 188 V HN 0.251 nan 8.190 nan 0.000 0.439 189 V N 2.526 122.386 119.914 -0.091 0.000 2.735 189 V HA 0.620 4.740 4.120 0.001 0.000 0.310 189 V C -0.545 175.506 176.094 -0.072 0.000 1.061 189 V CA -0.545 61.710 62.300 -0.075 0.000 0.913 189 V CB 2.115 33.881 31.823 -0.094 0.000 1.005 189 V HN 0.802 nan 8.190 nan 0.000 0.428 190 V N 5.193 125.076 119.914 -0.053 0.000 2.380 190 V HA 0.474 4.595 4.120 0.001 0.000 0.286 190 V C -0.242 175.843 176.094 -0.015 0.000 1.015 190 V CA -0.233 62.039 62.300 -0.046 0.000 0.834 190 V CB 1.404 33.185 31.823 -0.069 0.000 1.009 190 V HN 0.901 nan 8.190 nan 0.000 0.428 191 M N 4.962 124.559 119.600 -0.005 0.000 2.336 191 M HA 0.593 5.074 4.480 0.001 0.000 0.342 191 M C -0.724 175.596 176.300 0.033 0.000 1.128 191 M CA -0.532 54.774 55.300 0.011 0.000 1.016 191 M CB 1.480 34.077 32.600 -0.006 0.000 1.665 191 M HN 0.378 nan 8.290 nan 0.000 0.445 192 K N 4.870 125.296 120.400 0.044 0.000 2.339 192 K HA 0.453 4.773 4.320 0.001 0.000 0.264 192 K C -1.279 175.357 176.600 0.060 0.000 0.986 192 K CA -0.384 55.941 56.287 0.062 0.000 0.866 192 K CB 1.139 33.685 32.500 0.077 0.000 1.103 192 K HN 0.681 nan 8.250 nan 0.000 0.441 193 V N 0.661 120.622 119.914 0.078 0.000 2.837 193 V HA 0.695 4.815 4.120 0.001 0.000 0.310 193 V C 0.367 176.523 176.094 0.105 0.000 1.059 193 V CA -1.201 61.146 62.300 0.078 0.000 1.004 193 V CB 1.217 33.095 31.823 0.090 0.000 1.045 193 V HN 0.729 nan 8.190 nan 0.000 0.465 194 A N 2.128 125.012 122.820 0.107 0.000 2.477 194 A HA 0.286 4.606 4.320 0.001 0.000 0.246 194 A C 1.254 178.944 177.584 0.176 0.000 1.078 194 A CA 0.325 52.455 52.037 0.156 0.000 0.770 194 A CB -0.158 18.977 19.000 0.224 0.000 1.011 194 A HN 1.158 nan 8.150 nan 0.000 0.494 195 E N 1.808 122.090 120.200 0.136 0.000 2.209 195 E HA -0.302 4.048 4.350 0.001 0.000 0.196 195 E C 1.030 177.753 176.600 0.205 0.000 0.993 195 E CA 1.746 58.201 56.400 0.092 0.000 0.819 195 E CB -0.214 29.451 29.700 -0.058 0.000 0.745 195 E HN 0.817 nan 8.360 nan 0.000 0.477 196 Q N 0.617 120.483 119.800 0.110 0.000 2.245 196 Q HA 0.003 4.343 4.340 0.001 0.000 0.201 196 Q C 0.696 176.738 176.000 0.070 0.000 0.955 196 Q CA 1.633 57.449 55.803 0.022 0.000 0.870 196 Q CB 0.636 29.255 28.738 -0.199 0.000 0.945 196 Q HN 0.462 nan 8.270 nan 0.000 0.461 197 T N -3.699 110.932 114.554 0.129 0.000 3.839 197 T HA 0.274 4.625 4.350 0.001 0.000 0.230 197 T C -2.426 172.341 174.700 0.111 0.000 1.095 197 T CA -1.201 60.959 62.100 0.101 0.000 1.470 197 T CB 0.961 69.887 68.868 0.098 0.000 0.881 197 T HN -0.044 nan 8.240 nan 0.000 0.637 198 P HA 0.174 nan 4.420 nan 0.000 0.230 198 P C 1.617 178.974 177.300 0.096 0.000 1.168 198 P CA -0.030 63.154 63.100 0.140 0.000 0.793 198 P CB 0.323 32.147 31.700 0.207 0.000 0.851 199 L N 0.547 121.808 121.223 0.064 0.000 1.989 199 L HA -0.161 4.179 4.340 0.001 0.000 0.211 199 L C 2.837 179.760 176.870 0.089 0.000 1.071 199 L CA 2.724 57.596 54.840 0.052 0.000 0.749 199 L CB -2.159 39.907 42.059 0.012 0.000 0.890 199 L HN 0.096 nan 8.230 nan 0.000 0.431 200 T N -1.984 112.609 114.554 0.065 0.000 2.746 200 T HA -0.166 4.184 4.350 0.001 0.000 0.267 200 T C 1.959 176.738 174.700 0.131 0.000 1.039 200 T CA 1.049 63.202 62.100 0.090 0.000 1.142 200 T CB -0.522 68.367 68.868 0.034 0.000 0.866 200 T HN 0.343 nan 8.240 nan 0.000 0.444 201 A N 1.665 124.539 122.820 0.089 0.000 1.933 201 A HA 0.166 4.486 4.320 0.001 0.000 0.218 201 A C 2.455 180.088 177.584 0.081 0.000 1.175 201 A CA 1.252 53.328 52.037 0.065 0.000 0.628 201 A CB -0.854 18.174 19.000 0.045 0.000 0.814 201 A HN 0.555 nan 8.150 nan 0.000 0.444 202 L N -2.372 118.938 121.223 0.145 0.000 2.093 202 L HA -0.161 4.180 4.340 0.001 0.000 0.208 202 L C 2.578 179.597 176.870 0.248 0.000 1.085 202 L CA 1.592 56.579 54.840 0.245 0.000 0.755 202 L CB -0.662 41.525 42.059 0.215 0.000 0.904 202 L HN 0.554 nan 8.230 nan 0.000 0.435 203 Y N 0.424 120.795 120.300 0.117 0.000 2.224 203 Y HA -0.200 4.350 4.550 0.000 0.000 0.289 203 Y C 2.403 178.368 175.900 0.110 0.000 1.146 203 Y CA 1.333 59.524 58.100 0.152 0.000 1.182 203 Y CB -0.194 38.408 38.460 0.237 0.000 0.983 203 Y HN -0.173 nan 8.280 nan 0.000 0.524 204 V N 0.303 120.266 119.914 0.083 0.000 2.490 204 V HA -0.332 3.788 4.120 0.001 0.000 0.250 204 V C 2.626 178.597 176.094 -0.205 0.000 1.061 204 V CA 1.646 63.923 62.300 -0.037 0.000 1.064 204 V CB -1.489 30.338 31.823 0.007 0.000 0.670 204 V HN 0.567 nan 8.190 nan 0.000 0.461 205 A N 0.138 122.779 122.820 -0.299 0.000 1.978 205 A HA -0.274 4.047 4.320 0.001 0.000 0.220 205 A C 2.054 179.225 177.584 -0.688 0.000 1.170 205 A CA 2.245 53.808 52.037 -0.790 0.000 0.636 205 A CB -0.726 17.444 19.000 -1.383 0.000 0.810 205 A HN 0.580 nan 8.150 nan 0.000 0.448 206 N N -0.079 118.464 118.700 -0.262 0.000 2.188 206 N HA -0.031 4.709 4.740 0.001 0.000 0.184 206 N C 1.528 176.952 175.510 -0.145 0.000 1.018 206 N CA 1.208 54.213 53.050 -0.076 0.000 0.858 206 N CB -0.322 38.073 38.487 -0.153 0.000 0.989 206 N HN 0.501 nan 8.380 nan 0.000 0.426 207 L N -0.169 120.915 121.223 -0.232 0.000 2.141 207 L HA -0.040 4.301 4.340 0.001 0.000 0.209 207 L C 1.951 178.819 176.870 -0.004 0.000 1.094 207 L CA 0.615 55.389 54.840 -0.110 0.000 0.763 207 L CB -0.304 41.706 42.059 -0.081 0.000 0.908 207 L HN 0.193 nan 8.230 nan 0.000 0.437 208 I N 0.196 120.732 120.570 -0.057 0.000 2.252 208 I HA -0.305 3.865 4.170 0.001 0.000 0.245 208 I C 2.745 178.979 176.117 0.195 0.000 1.102 208 I CA 1.330 62.642 61.300 0.020 0.000 1.385 208 I CB -0.198 37.656 38.000 -0.243 0.000 1.064 208 I HN 0.248 nan 8.210 nan 0.000 0.414 209 K N 1.199 121.683 120.400 0.141 0.000 2.002 209 K HA -0.268 4.052 4.320 0.001 0.000 0.209 209 K C 2.113 178.794 176.600 0.134 0.000 1.048 209 K CA 1.853 58.255 56.287 0.191 0.000 0.930 209 K CB -0.169 32.468 32.500 0.228 0.000 0.714 209 K HN 0.227 nan 8.250 nan 0.000 0.438 210 E N -0.175 120.080 120.200 0.091 0.000 2.118 210 E HA -0.202 4.148 4.350 0.001 0.000 0.195 210 E C 1.698 178.344 176.600 0.076 0.000 0.992 210 E CA 1.042 57.480 56.400 0.063 0.000 0.804 210 E CB -0.134 29.581 29.700 0.026 0.000 0.741 210 E HN 0.480 nan 8.360 nan 0.000 0.458 211 A N -0.077 122.815 122.820 0.120 0.000 2.019 211 A HA 0.014 4.335 4.320 0.001 0.000 0.219 211 A C 1.900 179.501 177.584 0.029 0.000 1.164 211 A CA 1.568 53.669 52.037 0.107 0.000 0.644 211 A CB -0.430 18.708 19.000 0.230 0.000 0.805 211 A HN 0.533 nan 8.150 nan 0.000 0.449 212 G N -3.100 105.744 108.800 0.074 0.000 2.175 212 G HA2 -0.152 3.808 3.960 0.001 0.000 0.182 212 G HA3 -0.152 3.808 3.960 0.001 0.000 0.182 212 G C -0.014 174.894 174.900 0.013 0.000 1.003 212 G CA -0.234 44.882 45.100 0.027 0.000 0.666 212 G HN 0.269 nan 8.290 nan 0.000 0.506 213 F N 1.818 121.787 119.950 0.032 0.000 2.572 213 F HA 0.394 4.921 4.527 0.000 0.000 0.370 213 F C -1.142 174.634 175.800 -0.039 0.000 1.103 213 F CA -1.182 56.804 58.000 -0.024 0.000 1.286 213 F CB 0.437 39.358 39.000 -0.131 0.000 1.105 213 F HN -0.092 nan 8.300 nan 0.000 0.583 214 P HA 0.012 nan 4.420 nan 0.000 0.267 214 P C -2.426 174.875 177.300 0.001 0.000 1.200 214 P CA -0.812 62.333 63.100 0.075 0.000 0.772 214 P CB -0.088 31.691 31.700 0.132 0.000 0.855 215 P HA -0.014 nan 4.420 nan 0.000 0.268 215 P C 0.816 178.057 177.300 -0.098 0.000 1.204 215 P CA 0.914 63.964 63.100 -0.083 0.000 0.768 215 P CB 0.314 31.966 31.700 -0.080 0.000 0.842 216 G N 1.783 110.493 108.800 -0.149 0.000 2.217 216 G HA2 -0.295 3.665 3.960 0.001 0.000 0.246 216 G HA3 -0.295 3.665 3.960 0.001 0.000 0.246 216 G C 0.856 175.666 174.900 -0.150 0.000 0.990 216 G CA 0.154 45.175 45.100 -0.132 0.000 0.627 216 G HN 0.386 nan 8.290 nan 0.000 0.522 217 V N -0.141 119.638 119.914 -0.224 0.000 2.427 217 V HA 0.135 4.256 4.120 0.001 0.000 0.248 217 V C 1.336 177.239 176.094 -0.317 0.000 1.051 217 V CA 1.971 64.024 62.300 -0.411 0.000 1.048 217 V CB 0.259 31.613 31.823 -0.782 0.000 0.666 217 V HN 0.405 nan 8.190 nan 0.000 0.456 218 V N 1.212 120.995 119.914 -0.218 0.000 2.638 218 V HA 0.509 4.629 4.120 0.001 0.000 0.306 218 V C -0.954 175.148 176.094 0.013 0.000 1.052 218 V CA -0.824 61.390 62.300 -0.144 0.000 0.885 218 V CB 2.022 33.711 31.823 -0.224 0.000 0.999 218 V HN 0.408 nan 8.190 nan 0.000 0.424 219 N N 4.971 123.675 118.700 0.006 0.000 2.310 219 N HA 0.647 5.387 4.740 0.001 0.000 0.292 219 N C -1.373 174.175 175.510 0.063 0.000 1.049 219 N CA -0.393 52.686 53.050 0.048 0.000 0.849 219 N CB 3.061 41.511 38.487 -0.063 0.000 1.532 219 N HN 0.502 nan 8.380 nan 0.000 0.479 220 I N 1.408 122.057 120.570 0.133 0.000 2.436 220 I HA 0.339 4.509 4.170 0.001 0.000 0.289 220 I C -0.434 175.755 176.117 0.120 0.000 1.010 220 I CA -0.990 60.369 61.300 0.099 0.000 1.098 220 I CB 2.245 40.296 38.000 0.086 0.000 1.266 220 I HN 0.065 nan 8.210 nan 0.000 0.434 221 V N 7.887 127.854 119.914 0.089 0.000 2.266 221 V HA 0.281 4.401 4.120 0.001 0.000 0.271 221 V C -2.044 174.116 176.094 0.110 0.000 1.032 221 V CA -1.550 60.805 62.300 0.091 0.000 0.806 221 V CB 0.978 32.831 31.823 0.049 0.000 1.052 221 V HN 0.568 nan 8.190 nan 0.000 0.449 222 P HA 0.525 nan 4.420 nan 0.000 0.272 222 P C 0.273 177.683 177.300 0.184 0.000 1.230 222 P CA 0.608 63.832 63.100 0.206 0.000 0.788 222 P CB 1.959 33.807 31.700 0.247 0.000 0.949 223 G N 0.363 109.216 108.800 0.089 0.000 2.368 223 G HA2 0.280 4.240 3.960 0.001 0.000 0.269 223 G HA3 0.280 4.240 3.960 0.001 0.000 0.269 223 G C -1.687 172.919 174.900 -0.489 0.000 1.291 223 G CA -0.828 44.085 45.100 -0.311 0.000 0.903 223 G HN 0.331 nan 8.290 nan 0.000 0.483 224 F N 0.618 120.474 119.950 -0.157 0.000 2.440 224 F HA 0.542 5.069 4.527 0.001 0.000 0.328 224 F C 1.758 177.534 175.800 -0.040 0.000 1.070 224 F CA -0.261 57.651 58.000 -0.147 0.000 1.011 224 F CB 1.982 40.893 39.000 -0.149 0.000 1.226 224 F HN 0.682 nan 8.300 nan 0.000 0.491 225 G N 0.881 109.805 108.800 0.207 0.000 2.453 225 G HA2 -0.149 3.811 3.960 0.001 0.000 0.215 225 G HA3 -0.149 3.811 3.960 0.001 0.000 0.215 225 G C -0.997 173.966 174.900 0.106 0.000 1.201 225 G CA 0.707 45.894 45.100 0.145 0.000 0.784 225 G HN 0.449 nan 8.290 nan 0.000 0.545 226 P HA -0.021 nan 4.420 nan 0.000 0.225 226 P C 1.858 179.200 177.300 0.069 0.000 1.148 226 P CA 1.982 65.115 63.100 0.055 0.000 0.779 226 P CB 0.030 31.751 31.700 0.034 0.000 0.780 227 T N -3.769 110.848 114.554 0.106 0.000 3.401 227 T HA 0.263 4.613 4.350 0.001 0.000 0.225 227 T C 1.955 176.697 174.700 0.070 0.000 0.961 227 T CA 0.600 62.755 62.100 0.091 0.000 1.429 227 T CB -1.149 67.790 68.868 0.119 0.000 1.213 227 T HN -0.106 nan 8.240 nan 0.000 0.440 228 A N 1.710 124.568 122.820 0.063 0.000 1.877 228 A HA 0.244 4.565 4.320 0.001 0.000 0.216 228 A C 2.647 180.272 177.584 0.068 0.000 1.186 228 A CA 1.977 54.046 52.037 0.054 0.000 0.620 228 A CB -1.767 17.254 19.000 0.035 0.000 0.822 228 A HN 0.716 nan 8.150 nan 0.000 0.443 229 G N -0.454 108.397 108.800 0.085 0.000 2.446 229 G HA2 -0.032 3.928 3.960 0.001 0.000 0.217 229 G HA3 -0.032 3.928 3.960 0.001 0.000 0.217 229 G C 1.766 176.710 174.900 0.073 0.000 1.168 229 G CA 1.590 46.750 45.100 0.101 0.000 0.771 229 G HN 0.835 nan 8.290 nan 0.000 0.551 230 A N 1.051 123.903 122.820 0.053 0.000 1.933 230 A HA 0.292 4.612 4.320 0.001 0.000 0.218 230 A C 2.800 180.408 177.584 0.039 0.000 1.175 230 A CA 2.180 54.234 52.037 0.029 0.000 0.628 230 A CB -0.711 18.300 19.000 0.019 0.000 0.814 230 A HN 0.804 nan 8.150 nan 0.000 0.444 231 A N -0.037 122.815 122.820 0.053 0.000 1.933 231 A HA -0.074 4.247 4.320 0.001 0.000 0.218 231 A C 2.103 179.748 177.584 0.101 0.000 1.175 231 A CA 1.508 53.586 52.037 0.069 0.000 0.628 231 A CB -0.560 18.483 19.000 0.073 0.000 0.814 231 A HN 0.504 nan 8.150 nan 0.000 0.444 232 I N -0.382 120.239 120.570 0.084 0.000 2.252 232 I HA -0.243 3.928 4.170 0.001 0.000 0.245 232 I C 2.933 179.098 176.117 0.080 0.000 1.102 232 I CA 1.020 62.367 61.300 0.078 0.000 1.385 232 I CB -0.314 37.720 38.000 0.057 0.000 1.064 232 I HN 0.347 nan 8.210 nan 0.000 0.414 233 A N -0.165 122.693 122.820 0.062 0.000 1.972 233 A HA -0.151 4.170 4.320 0.001 0.000 0.219 233 A C 2.401 180.008 177.584 0.039 0.000 1.169 233 A CA 2.008 54.070 52.037 0.041 0.000 0.635 233 A CB -0.466 18.542 19.000 0.013 0.000 0.810 233 A HN 0.392 nan 8.150 nan 0.000 0.446 234 S N -1.173 114.554 115.700 0.045 0.000 2.501 234 S HA 0.035 4.505 4.470 0.001 0.000 0.220 234 S C 0.803 175.426 174.600 0.039 0.000 0.997 234 S CA -0.460 57.756 58.200 0.027 0.000 0.919 234 S CB -0.273 62.930 63.200 0.006 0.000 0.778 234 S HN 0.686 nan 8.310 nan 0.000 0.523 235 H N 3.095 122.163 119.070 -0.003 0.000 3.070 235 H HA 0.018 4.574 4.556 0.001 0.000 0.313 235 H C 0.965 176.289 175.328 -0.006 0.000 0.997 235 H CA 0.611 56.656 56.048 -0.004 0.000 1.438 235 H CB 0.530 30.290 29.762 -0.004 0.000 1.455 235 H HN 0.218 nan 8.280 nan 0.000 0.575 236 E N 3.292 123.490 120.200 -0.004 0.000 2.268 236 E HA -0.153 4.197 4.350 0.001 0.000 0.195 236 E C 0.841 177.545 176.600 0.173 0.000 0.995 236 E CA 0.874 57.308 56.400 0.056 0.000 0.836 236 E CB 0.192 29.870 29.700 -0.036 0.000 0.763 236 E HN 0.603 nan 8.360 nan 0.000 0.491 237 D N 0.004 120.662 120.400 0.430 0.000 2.368 237 D HA 0.039 4.679 4.640 0.001 0.000 0.218 237 D C -0.632 175.699 176.300 0.052 0.000 1.112 237 D CA -0.035 54.088 54.000 0.205 0.000 0.834 237 D CB 0.510 41.430 40.800 0.200 0.000 0.953 237 D HN -0.204 nan 8.370 nan 0.000 0.505 238 V N 1.484 121.435 119.914 0.063 0.000 2.407 238 V HA 0.132 4.253 4.120 0.001 0.000 0.278 238 V C 0.855 176.942 176.094 -0.011 0.000 1.037 238 V CA -0.407 61.879 62.300 -0.023 0.000 0.900 238 V CB 1.765 33.583 31.823 -0.009 0.000 0.983 238 V HN 0.098 nan 8.190 nan 0.000 0.459 239 D N 3.450 123.821 120.400 -0.048 0.000 2.289 239 D HA 0.045 4.685 4.640 0.001 0.000 0.207 239 D C 0.695 176.967 176.300 -0.046 0.000 0.966 239 D CA 0.758 54.730 54.000 -0.047 0.000 0.868 239 D CB 0.806 41.558 40.800 -0.081 0.000 0.943 239 D HN 0.482 nan 8.370 nan 0.000 0.514 240 K N 0.538 120.911 120.400 -0.046 0.000 2.557 240 K HA 0.354 4.674 4.320 0.001 0.000 0.261 240 K C -2.154 174.433 176.600 -0.022 0.000 0.932 240 K CA -0.586 55.669 56.287 -0.052 0.000 0.829 240 K CB 3.068 35.508 32.500 -0.101 0.000 1.358 240 K HN -0.171 nan 8.250 nan 0.000 0.430 241 V N 2.588 122.495 119.914 -0.011 0.000 2.577 241 V HA 0.828 4.948 4.120 0.001 0.000 0.303 241 V C -1.492 174.629 176.094 0.045 0.000 1.042 241 V CA -0.261 62.057 62.300 0.030 0.000 0.872 241 V CB 1.444 33.292 31.823 0.043 0.000 0.998 241 V HN 0.888 nan 8.190 nan 0.000 0.423 242 A N 6.803 129.671 122.820 0.079 0.000 2.291 242 A HA 0.810 5.131 4.320 0.001 0.000 0.311 242 A C -1.202 176.475 177.584 0.156 0.000 1.224 242 A CA -0.446 51.650 52.037 0.098 0.000 0.821 242 A CB 0.811 19.866 19.000 0.092 0.000 1.172 242 A HN 1.136 nan 8.150 nan 0.000 0.494 243 F N 2.364 122.328 119.950 0.024 0.000 2.480 243 F HA 0.721 5.248 4.527 0.001 0.000 0.329 243 F C -0.190 175.627 175.800 0.027 0.000 1.091 243 F CA -0.004 58.009 58.000 0.022 0.000 0.972 243 F CB 2.215 41.224 39.000 0.015 0.000 1.150 243 F HN 0.396 nan 8.300 nan 0.000 0.467 244 T N 4.260 118.288 114.554 -0.877 0.000 2.965 244 T HA 0.738 5.089 4.350 0.001 0.000 0.306 244 T C -0.414 173.708 174.700 -0.963 0.000 0.991 244 T CA -0.540 61.203 62.100 -0.596 0.000 1.001 244 T CB 0.962 69.662 68.868 -0.281 0.000 0.984 244 T HN 1.105 nan 8.240 nan 0.000 0.446 264 R N 1.984 122.462 120.500 -0.035 0.000 2.370 264 R HA 0.281 4.621 4.340 0.001 0.000 0.309 264 R C -1.045 175.228 176.300 -0.045 0.000 1.059 264 R CA -0.267 55.803 56.100 -0.050 0.000 0.981 264 R CB 0.581 30.835 30.300 -0.076 0.000 0.972 264 R HN 0.435 nan 8.270 nan 0.000 0.437 265 V N 3.233 123.126 119.914 -0.036 0.000 2.680 265 V HA 0.423 4.544 4.120 0.001 0.000 0.309 265 V C -0.199 175.886 176.094 -0.015 0.000 1.052 265 V CA -0.683 61.606 62.300 -0.018 0.000 0.908 265 V CB 2.052 33.868 31.823 -0.012 0.000 1.001 265 V HN 0.823 nan 8.190 nan 0.000 0.431 266 T N 5.257 119.818 114.554 0.011 0.000 3.011 266 T HA 0.583 4.933 4.350 0.001 0.000 0.303 266 T C -1.294 173.461 174.700 0.092 0.000 0.997 266 T CA -0.322 61.792 62.100 0.024 0.000 1.007 266 T CB 0.525 69.386 68.868 -0.010 0.000 1.017 266 T HN 0.469 nan 8.240 nan 0.000 0.443 267 L N 4.840 126.123 121.223 0.099 0.000 2.280 267 L HA 0.544 4.885 4.340 0.001 0.000 0.287 267 L C 0.064 177.026 176.870 0.152 0.000 1.023 267 L CA -0.670 54.280 54.840 0.183 0.000 0.819 267 L CB 1.415 43.557 42.059 0.138 0.000 1.212 267 L HN 0.665 nan 8.230 nan 0.000 0.420 268 E N 5.615 125.915 120.200 0.167 0.000 2.070 268 E HA 0.487 4.837 4.350 0.001 0.000 0.261 268 E C -0.978 175.692 176.600 0.116 0.000 0.926 268 E CA -0.229 56.236 56.400 0.109 0.000 0.760 268 E CB 1.127 30.884 29.700 0.095 0.000 1.133 268 E HN 0.447 nan 8.360 nan 0.000 0.420 269 L N 1.186 122.488 121.223 0.133 0.000 2.322 269 L HA 0.836 5.177 4.340 0.001 0.000 0.269 269 L C 0.551 177.518 176.870 0.161 0.000 1.012 269 L CA -1.120 53.815 54.840 0.158 0.000 0.815 269 L CB 1.800 43.963 42.059 0.173 0.000 1.295 269 L HN 0.456 nan 8.230 nan 0.000 0.438 270 G N -0.880 108.057 108.800 0.229 0.000 2.672 270 G HA2 0.786 4.746 3.960 0.001 0.000 0.292 270 G HA3 0.786 4.746 3.960 0.001 0.000 0.292 270 G C -1.161 173.881 174.900 0.238 0.000 1.375 270 G CA -0.569 44.680 45.100 0.248 0.000 0.890 270 G HN 0.912 nan 8.290 nan 0.000 0.476 271 G N -0.547 108.347 108.800 0.157 0.000 2.341 271 G HA2 0.501 4.462 3.960 0.001 0.000 0.300 271 G HA3 0.501 4.462 3.960 0.001 0.000 0.300 271 G C -0.329 174.593 174.900 0.036 0.000 1.706 271 G CA -0.208 44.913 45.100 0.035 0.000 0.916 271 G HN 1.271 nan 8.290 nan 0.000 0.716 272 K N -0.298 120.102 120.400 -0.000 0.000 3.096 272 K HA -0.145 4.175 4.320 0.001 0.000 0.266 272 K C 0.719 177.381 176.600 0.104 0.000 1.043 272 K CA 1.037 57.347 56.287 0.038 0.000 0.758 272 K CB -1.661 30.858 32.500 0.031 0.000 1.260 272 K HN 0.889 nan 8.250 nan 0.000 0.481 273 S N 1.836 117.629 115.700 0.154 0.000 2.516 273 S HA 0.239 4.709 4.470 0.001 0.000 0.282 273 S C -2.203 172.550 174.600 0.255 0.000 1.286 273 S CA -0.855 57.476 58.200 0.218 0.000 1.066 273 S CB 0.775 64.174 63.200 0.332 0.000 0.884 273 S HN 0.111 nan 8.310 nan 0.000 0.491 274 P HA 0.241 nan 4.420 nan 0.000 0.286 274 P C -0.865 176.658 177.300 0.372 0.000 1.269 274 P CA -0.547 62.760 63.100 0.344 0.000 0.787 274 P CB 0.335 32.218 31.700 0.304 0.000 0.920 275 N N 3.342 122.264 118.700 0.371 0.000 2.518 275 N HA 0.342 5.082 4.740 0.001 0.000 0.254 275 N C -0.901 174.806 175.510 0.327 0.000 0.979 275 N CA -0.547 52.732 53.050 0.381 0.000 0.930 275 N CB 0.449 39.073 38.487 0.228 0.000 1.152 275 N HN 0.280 nan 8.380 nan 0.000 0.505 276 I N 4.756 125.522 120.570 0.326 0.000 2.304 276 I HA 0.291 4.462 4.170 0.001 0.000 0.291 276 I C -0.179 176.125 176.117 0.311 0.000 1.018 276 I CA -0.679 60.771 61.300 0.250 0.000 1.260 276 I CB 1.049 39.091 38.000 0.071 0.000 1.390 276 I HN 0.367 nan 8.210 nan 0.000 0.475 277 I N 6.953 127.682 120.570 0.265 0.000 2.330 277 I HA 0.344 4.515 4.170 0.001 0.000 0.289 277 I C 0.130 176.411 176.117 0.273 0.000 1.001 277 I CA -0.567 60.842 61.300 0.182 0.000 1.193 277 I CB 1.140 39.013 38.000 -0.212 0.000 1.345 277 I HN 0.464 nan 8.210 nan 0.000 0.461 278 M N 3.862 123.632 119.600 0.283 0.000 2.288 278 M HA 0.168 4.648 4.480 0.001 0.000 0.334 278 M C 1.673 178.048 176.300 0.125 0.000 1.150 278 M CA -0.135 55.310 55.300 0.242 0.000 1.118 278 M CB 1.008 33.745 32.600 0.227 0.000 1.501 278 M HN 0.697 nan 8.290 nan 0.000 0.462 279 S N 0.672 116.404 115.700 0.055 0.000 2.419 279 S HA -0.176 4.294 4.470 0.001 0.000 0.235 279 S C 0.841 175.484 174.600 0.071 0.000 1.019 279 S CA 1.610 59.830 58.200 0.033 0.000 0.982 279 S CB -0.515 62.682 63.200 -0.005 0.000 0.789 279 S HN 0.748 nan 8.310 nan 0.000 0.490 280 D N 1.703 122.157 120.400 0.089 0.000 2.328 280 D HA 0.366 5.007 4.640 0.001 0.000 0.226 280 D C 0.597 176.975 176.300 0.131 0.000 1.066 280 D CA 0.266 54.323 54.000 0.095 0.000 0.861 280 D CB -0.385 40.462 40.800 0.079 0.000 0.912 280 D HN 0.561 nan 8.370 nan 0.000 0.521 281 A N 0.544 123.466 122.820 0.170 0.000 2.366 281 A HA 0.166 4.486 4.320 0.001 0.000 0.249 281 A C 0.313 178.038 177.584 0.234 0.000 1.084 281 A CA -0.401 51.781 52.037 0.241 0.000 0.794 281 A CB 0.242 19.430 19.000 0.314 0.000 1.034 281 A HN 0.159 nan 8.150 nan 0.000 0.491 282 D N 2.052 122.624 120.400 0.287 0.000 2.342 282 D HA 0.068 4.708 4.640 0.001 0.000 0.260 282 D C 1.063 177.542 176.300 0.297 0.000 1.278 282 D CA -0.181 53.978 54.000 0.266 0.000 0.910 282 D CB 0.455 41.430 40.800 0.292 0.000 1.079 282 D HN 0.453 nan 8.370 nan 0.000 0.496 283 M N 4.194 123.926 119.600 0.220 0.000 2.082 283 M HA -0.218 4.262 4.480 0.001 0.000 0.258 283 M C 1.186 177.591 176.300 0.176 0.000 1.071 283 M CA 1.755 57.178 55.300 0.205 0.000 1.103 283 M CB -0.358 32.331 32.600 0.149 0.000 1.307 283 M HN 0.344 nan 8.290 nan 0.000 0.409 284 D N -1.049 119.447 120.400 0.159 0.000 2.104 284 D HA -0.259 4.381 4.640 0.001 0.000 0.194 284 D C 1.883 178.294 176.300 0.186 0.000 0.994 284 D CA 1.548 55.627 54.000 0.132 0.000 0.830 284 D CB -0.723 40.158 40.800 0.134 0.000 0.959 284 D HN 0.662 nan 8.370 nan 0.000 0.452 285 W N 1.648 123.004 121.300 0.093 0.000 2.379 285 W HA -0.148 4.512 4.660 0.000 0.000 0.307 285 W C 2.183 178.783 176.519 0.136 0.000 1.200 285 W CA 1.550 58.975 57.345 0.134 0.000 1.297 285 W CB -0.048 29.525 29.460 0.188 0.000 1.140 285 W HN -0.043 nan 8.180 nan 0.000 0.507 286 A N 0.253 123.153 122.820 0.134 0.000 1.933 286 A HA -0.153 4.167 4.320 0.001 0.000 0.218 286 A C 2.027 179.549 177.584 -0.103 0.000 1.175 286 A CA 2.029 53.980 52.037 -0.144 0.000 0.628 286 A CB -1.053 18.023 19.000 0.126 0.000 0.814 286 A HN 0.154 nan 8.150 nan 0.000 0.444 287 V N -0.144 119.738 119.914 -0.053 0.000 2.270 287 V HA -0.212 3.908 4.120 0.001 0.000 0.245 287 V C 2.599 178.562 176.094 -0.219 0.000 1.043 287 V CA 2.335 64.455 62.300 -0.300 0.000 1.014 287 V CB -0.692 30.915 31.823 -0.360 0.000 0.645 287 V HN 0.672 nan 8.190 nan 0.000 0.447 288 E N 0.019 120.106 120.200 -0.189 0.000 2.077 288 E HA -0.214 4.136 4.350 0.001 0.000 0.193 288 E C 2.273 178.780 176.600 -0.155 0.000 0.989 288 E CA 1.384 57.693 56.400 -0.151 0.000 0.800 288 E CB -0.229 29.373 29.700 -0.163 0.000 0.746 288 E HN 0.499 nan 8.360 nan 0.000 0.452 289 Q N -0.444 119.125 119.800 -0.384 0.000 2.123 289 Q HA 0.008 4.349 4.340 0.001 0.000 0.199 289 Q C 2.128 178.013 176.000 -0.192 0.000 0.966 289 Q CA 1.355 56.951 55.803 -0.344 0.000 0.845 289 Q CB -0.400 28.030 28.738 -0.513 0.000 0.907 289 Q HN 0.384 nan 8.270 nan 0.000 0.439 290 A N 0.168 122.845 122.820 -0.238 0.000 1.930 290 A HA -0.217 4.104 4.320 0.001 0.000 0.217 290 A C 1.919 179.485 177.584 -0.030 0.000 1.175 290 A CA 1.819 53.775 52.037 -0.135 0.000 0.627 290 A CB -0.685 18.377 19.000 0.104 0.000 0.815 290 A HN 0.446 nan 8.150 nan 0.000 0.443 291 H N -1.414 117.644 119.070 -0.021 0.000 2.293 291 H HA -0.140 4.417 4.556 0.000 0.000 0.300 291 H C 1.704 177.165 175.328 0.221 0.000 1.082 291 H CA 2.175 58.325 56.048 0.169 0.000 1.308 291 H CB -0.495 29.329 29.762 0.103 0.000 1.375 291 H HN 0.439 nan 8.280 nan 0.000 0.495 292 F N 0.893 120.845 119.950 0.003 0.000 2.095 292 F HA -0.185 4.342 4.527 0.000 0.000 0.298 292 F C 2.561 178.308 175.800 -0.089 0.000 1.104 292 F CA 1.722 59.702 58.000 -0.033 0.000 1.232 292 F CB -0.825 38.134 39.000 -0.069 0.000 0.987 292 F HN 0.301 nan 8.300 nan 0.000 0.475 293 A N 0.250 122.946 122.820 -0.206 0.000 1.958 293 A HA -0.233 4.087 4.320 0.001 0.000 0.221 293 A C 2.184 179.490 177.584 -0.463 0.000 1.178 293 A CA 2.229 53.885 52.037 -0.636 0.000 0.642 293 A CB -1.120 17.124 19.000 -1.260 0.000 0.816 293 A HN 0.609 nan 8.150 nan 0.000 0.453 294 L N -2.906 118.078 121.223 -0.398 0.000 2.269 294 L HA 0.243 4.583 4.340 0.001 0.000 0.200 294 L C 2.055 178.659 176.870 -0.442 0.000 1.069 294 L CA 0.851 55.431 54.840 -0.434 0.000 0.804 294 L CB -0.055 41.640 42.059 -0.606 0.000 0.987 294 L HN 0.313 nan 8.230 nan 0.000 0.468 295 F N -0.765 119.029 119.950 -0.260 0.000 2.604 295 F HA -0.030 4.497 4.527 0.001 0.000 0.298 295 F C 0.989 176.678 175.800 -0.185 0.000 1.131 295 F CA 0.021 57.873 58.000 -0.247 0.000 1.457 295 F CB -0.371 38.370 39.000 -0.432 0.000 1.095 295 F HN -0.048 nan 8.300 nan 0.000 0.574 296 F N 2.148 121.922 119.950 -0.292 0.000 2.623 296 F HA -0.043 4.484 4.527 0.000 0.000 0.383 296 F C 1.188 176.915 175.800 -0.122 0.000 1.077 296 F CA -0.096 57.700 58.000 -0.340 0.000 1.268 296 F CB 0.105 38.618 39.000 -0.811 0.000 1.053 296 F HN 0.098 nan 8.300 nan 0.000 0.571 297 N N 3.527 121.698 118.700 -0.882 0.000 2.740 297 N HA -0.295 4.445 4.740 0.001 0.000 0.248 297 N C -0.032 175.275 175.510 -0.337 0.000 1.062 297 N CA 1.347 53.949 53.050 -0.746 0.000 0.704 297 N CB -1.041 36.868 38.487 -0.964 0.000 0.968 297 N HN 0.781 nan 8.380 nan 0.000 0.547 298 Q N -2.194 117.504 119.800 -0.170 0.000 2.480 298 Q HA -0.178 4.163 4.340 0.001 0.000 0.265 298 Q C 1.198 177.196 176.000 -0.003 0.000 1.072 298 Q CA 2.249 58.027 55.803 -0.040 0.000 1.018 298 Q CB -1.843 26.860 28.738 -0.058 0.000 1.433 298 Q HN 1.210 nan 8.270 nan 0.000 0.513 299 G N -1.086 107.695 108.800 -0.031 0.000 2.162 299 G HA2 -0.392 3.568 3.960 0.001 0.000 0.260 299 G HA3 -0.392 3.568 3.960 0.001 0.000 0.260 299 G C 0.089 175.042 174.900 0.088 0.000 0.976 299 G CA 0.413 45.507 45.100 -0.011 0.000 0.655 299 G HN 0.446 nan 8.290 nan 0.000 0.533 300 Q N -0.015 119.802 119.800 0.028 0.000 3.150 300 Q HA 0.494 4.835 4.340 0.001 0.000 0.297 300 Q C -0.062 175.903 176.000 -0.059 0.000 1.382 300 Q CA -0.040 55.783 55.803 0.033 0.000 1.059 300 Q CB 0.632 29.387 28.738 0.027 0.000 1.559 300 Q HN 0.399 nan 8.270 nan 0.000 0.548 301 C N 0.234 119.659 119.300 0.207 0.000 2.535 301 C HA 0.303 4.763 4.460 0.001 0.000 0.319 301 C C 1.922 177.175 174.990 0.437 0.000 1.171 301 C CA -0.784 58.436 59.018 0.337 0.000 1.394 301 C CB 0.261 28.262 27.740 0.435 0.000 1.990 301 C HN 0.985 nan 8.230 nan 0.000 0.466 302 C N 1.816 121.330 119.300 0.357 0.000 2.410 302 C HA -0.041 4.419 4.460 0.001 0.000 0.281 302 C C 1.737 177.023 174.990 0.493 0.000 1.318 302 C CA 1.360 60.657 59.018 0.465 0.000 1.776 302 C CB -2.541 25.388 27.740 0.315 0.000 1.942 302 C HN 1.017 nan 8.230 nan 0.000 0.508 303 C N 0.764 120.382 119.300 0.530 0.000 2.647 303 C HA 0.766 5.226 4.460 0.001 0.000 0.296 303 C C 1.214 176.544 174.990 0.565 0.000 1.403 303 C CA -0.843 58.514 59.018 0.565 0.000 1.781 303 C CB -2.354 25.844 27.740 0.764 0.000 2.464 303 C HN 0.747 nan 8.230 nan 0.000 0.559 304 A N 1.028 124.097 122.820 0.415 0.000 2.540 304 A HA 0.457 4.778 4.320 0.001 0.000 0.239 304 A C 1.112 178.829 177.584 0.223 0.000 1.061 304 A CA 0.850 53.049 52.037 0.270 0.000 0.758 304 A CB -0.069 19.012 19.000 0.135 0.000 0.991 304 A HN 1.201 nan 8.150 nan 0.000 0.502 305 G N 1.560 110.390 108.800 0.051 0.000 3.101 305 G HA2 0.337 4.297 3.960 0.001 0.000 0.272 305 G HA3 0.337 4.297 3.960 0.001 0.000 0.272 305 G C 0.901 175.768 174.900 -0.055 0.000 0.801 305 G CA 0.394 45.500 45.100 0.010 0.000 1.978 305 G HN 1.200 nan 8.290 nan 0.000 0.591 306 S N 0.738 116.436 115.700 -0.003 0.000 2.650 306 S HA 0.170 4.641 4.470 0.001 0.000 0.219 306 S C 0.939 175.515 174.600 -0.039 0.000 0.960 306 S CA -0.244 57.928 58.200 -0.047 0.000 0.925 306 S CB 0.329 63.497 63.200 -0.054 0.000 0.775 306 S HN 0.412 nan 8.310 nan 0.000 0.525 307 R N 1.445 121.928 120.500 -0.029 0.000 2.545 307 R HA 0.274 4.614 4.340 0.001 0.000 0.289 307 R C -1.309 174.907 176.300 -0.141 0.000 1.327 307 R CA -0.094 55.921 56.100 -0.142 0.000 1.040 307 R CB 1.446 31.686 30.300 -0.101 0.000 1.176 307 R HN 0.137 nan 8.270 nan 0.000 0.518 308 T N 4.011 118.473 114.554 -0.154 0.000 2.875 308 T HA 0.280 4.630 4.350 0.001 0.000 0.307 308 T C -0.157 174.490 174.700 -0.088 0.000 1.013 308 T CA -0.103 61.968 62.100 -0.047 0.000 0.970 308 T CB -0.154 68.731 68.868 0.028 0.000 0.986 308 T HN 0.171 nan 8.240 nan 0.000 0.536 309 F N 2.519 122.516 119.950 0.079 0.000 2.438 309 F HA 0.433 4.960 4.527 0.000 0.000 0.356 309 F C 0.407 176.377 175.800 0.283 0.000 1.099 309 F CA -0.663 57.441 58.000 0.173 0.000 1.185 309 F CB 0.817 39.804 39.000 -0.020 0.000 1.115 309 F HN 0.173 nan 8.300 nan 0.000 0.526 310 V N 3.796 124.010 119.914 0.501 0.000 2.540 310 V HA 0.259 4.380 4.120 0.001 0.000 0.302 310 V C -0.174 175.912 176.094 -0.013 0.000 1.035 310 V CA -1.147 61.264 62.300 0.186 0.000 0.873 310 V CB 1.614 33.352 31.823 -0.142 0.000 0.992 310 V HN 0.652 nan 8.190 nan 0.000 0.428 311 Q N 2.334 121.847 119.800 -0.479 0.000 2.337 311 Q HA 0.054 4.394 4.340 0.001 0.000 0.270 311 Q C 1.431 177.227 176.000 -0.340 0.000 1.002 311 Q CA 0.228 55.449 55.803 -0.971 0.000 0.888 311 Q CB 0.898 29.190 28.738 -0.745 0.000 1.222 311 Q HN 0.943 nan 8.270 nan 0.000 0.400 312 E N 2.717 122.736 120.200 -0.302 0.000 2.114 312 E HA -0.332 4.018 4.350 0.001 0.000 0.199 312 E C 0.291 176.874 176.600 -0.028 0.000 1.008 312 E CA 1.841 58.172 56.400 -0.115 0.000 0.810 312 E CB -0.066 29.557 29.700 -0.128 0.000 0.739 312 E HN 0.640 nan 8.360 nan 0.000 0.456 313 D N 1.025 121.392 120.400 -0.056 0.000 2.263 313 D HA -0.112 4.528 4.640 0.001 0.000 0.208 313 D C 2.047 178.366 176.300 0.032 0.000 0.971 313 D CA 1.536 55.530 54.000 -0.009 0.000 0.867 313 D CB -0.074 40.714 40.800 -0.020 0.000 0.929 313 D HN 0.647 nan 8.370 nan 0.000 0.492 314 I N -3.801 116.794 120.570 0.041 0.000 4.154 314 I HA 0.154 4.325 4.170 0.001 0.000 0.334 314 I C 1.897 178.100 176.117 0.143 0.000 1.371 314 I CA -0.561 60.790 61.300 0.084 0.000 1.110 314 I CB -0.099 37.944 38.000 0.072 0.000 1.085 314 I HN -0.261 nan 8.210 nan 0.000 0.398 315 Y N 3.125 123.434 120.300 0.015 0.000 2.040 315 Y HA -0.343 4.208 4.550 0.001 0.000 0.275 315 Y C 2.159 178.129 175.900 0.116 0.000 1.171 315 Y CA 2.469 60.603 58.100 0.057 0.000 1.123 315 Y CB -0.199 38.272 38.460 0.018 0.000 0.963 315 Y HN 0.218 nan 8.280 nan 0.000 0.493 316 D N 0.021 120.605 120.400 0.307 0.000 2.106 316 D HA -0.250 4.391 4.640 0.001 0.000 0.191 316 D C 2.100 178.441 176.300 0.068 0.000 0.997 316 D CA 1.892 56.003 54.000 0.185 0.000 0.834 316 D CB -0.537 40.361 40.800 0.163 0.000 0.956 316 D HN 0.626 nan 8.370 nan 0.000 0.448 317 E N -0.570 119.680 120.200 0.083 0.000 2.110 317 E HA -0.169 4.181 4.350 0.001 0.000 0.193 317 E C 2.093 178.720 176.600 0.045 0.000 0.988 317 E CA 0.440 56.874 56.400 0.057 0.000 0.804 317 E CB -0.164 29.579 29.700 0.072 0.000 0.745 317 E HN 0.204 nan 8.360 nan 0.000 0.458 318 F N 0.656 120.557 119.950 -0.082 0.000 2.113 318 F HA -0.191 4.336 4.527 0.001 0.000 0.297 318 F C 2.109 177.812 175.800 -0.162 0.000 1.103 318 F CA 1.207 59.140 58.000 -0.111 0.000 1.248 318 F CB -0.262 38.668 39.000 -0.116 0.000 0.999 318 F HN -0.135 nan 8.300 nan 0.000 0.475 319 V N 0.535 120.405 119.914 -0.073 0.000 2.332 319 V HA -0.338 3.783 4.120 0.001 0.000 0.248 319 V C 2.387 178.392 176.094 -0.148 0.000 1.055 319 V CA 2.349 64.542 62.300 -0.178 0.000 1.038 319 V CB -0.754 30.883 31.823 -0.310 0.000 0.651 319 V HN 0.451 nan 8.190 nan 0.000 0.450 320 E N 0.115 120.251 120.200 -0.105 0.000 2.058 320 E HA -0.264 4.087 4.350 0.001 0.000 0.194 320 E C 2.445 178.967 176.600 -0.129 0.000 0.997 320 E CA 1.537 57.886 56.400 -0.085 0.000 0.801 320 E CB -0.062 29.610 29.700 -0.047 0.000 0.746 320 E HN 0.536 nan 8.360 nan 0.000 0.450 321 R N -0.076 120.317 120.500 -0.177 0.000 2.115 321 R HA -0.033 4.308 4.340 0.001 0.000 0.230 321 R C 2.616 178.744 176.300 -0.287 0.000 1.111 321 R CA 1.342 57.309 56.100 -0.221 0.000 0.976 321 R CB -0.087 30.066 30.300 -0.245 0.000 0.870 321 R HN 0.055 nan 8.270 nan 0.000 0.445 322 S N 0.202 115.681 115.700 -0.369 0.000 2.368 322 S HA -0.081 4.390 4.470 0.001 0.000 0.224 322 S C 2.082 176.590 174.600 -0.155 0.000 1.029 322 S CA 1.089 59.102 58.200 -0.312 0.000 0.988 322 S CB -0.068 62.928 63.200 -0.340 0.000 0.838 322 S HN 0.058 nan 8.310 nan 0.000 0.462 323 V N 2.144 121.982 119.914 -0.127 0.000 2.343 323 V HA -0.207 3.913 4.120 0.001 0.000 0.247 323 V C 2.643 178.671 176.094 -0.110 0.000 1.051 323 V CA 1.720 63.969 62.300 -0.085 0.000 1.036 323 V CB -1.209 30.573 31.823 -0.069 0.000 0.654 323 V HN 0.535 nan 8.190 nan 0.000 0.451 324 A N 0.301 123.043 122.820 -0.130 0.000 1.902 324 A HA -0.256 4.064 4.320 0.001 0.000 0.217 324 A C 2.311 179.789 177.584 -0.177 0.000 1.181 324 A CA 2.155 54.113 52.037 -0.132 0.000 0.623 324 A CB -0.520 18.407 19.000 -0.122 0.000 0.818 324 A HN 0.460 nan 8.150 nan 0.000 0.443 325 R N 0.180 120.536 120.500 -0.240 0.000 2.075 325 R HA 0.007 4.347 4.340 0.001 0.000 0.232 325 R C 2.123 178.169 176.300 -0.424 0.000 1.126 325 R CA 1.897 57.768 56.100 -0.382 0.000 0.963 325 R CB -0.867 29.132 30.300 -0.501 0.000 0.858 325 R HN 0.383 nan 8.270 nan 0.000 0.435 326 A N 0.564 123.220 122.820 -0.274 0.000 1.933 326 A HA -0.131 4.189 4.320 0.001 0.000 0.218 326 A C 1.964 179.426 177.584 -0.203 0.000 1.175 326 A CA 1.616 53.511 52.037 -0.237 0.000 0.628 326 A CB -0.372 18.570 19.000 -0.095 0.000 0.814 326 A HN 0.372 nan 8.150 nan 0.000 0.444 327 K N 0.246 120.555 120.400 -0.151 0.000 2.155 327 K HA -0.079 4.241 4.320 0.001 0.000 0.203 327 K C 2.093 178.626 176.600 -0.113 0.000 1.052 327 K CA 1.400 57.618 56.287 -0.115 0.000 0.948 327 K CB -0.107 32.338 32.500 -0.091 0.000 0.728 327 K HN 0.645 nan 8.250 nan 0.000 0.448 328 S N 0.621 116.239 115.700 -0.136 0.000 2.558 328 S HA -0.015 4.455 4.470 0.001 0.000 0.217 328 S C 0.823 175.360 174.600 -0.106 0.000 0.975 328 S CA -0.254 57.878 58.200 -0.114 0.000 0.912 328 S CB -0.072 63.057 63.200 -0.118 0.000 0.776 328 S HN 0.128 nan 8.310 nan 0.000 0.526 329 R N 1.957 122.379 120.500 -0.130 0.000 2.404 329 R HA 0.214 4.555 4.340 0.001 0.000 0.315 329 R C -0.981 175.285 176.300 -0.057 0.000 1.032 329 R CA -0.139 55.910 56.100 -0.087 0.000 0.992 329 R CB 0.178 30.399 30.300 -0.131 0.000 0.959 329 R HN 0.174 nan 8.270 nan 0.000 0.428 330 V N 6.465 126.364 119.914 -0.025 0.000 2.439 330 V HA 0.067 4.187 4.120 0.001 0.000 0.271 330 V C 0.178 176.273 176.094 0.003 0.000 1.040 330 V CA -0.170 62.120 62.300 -0.016 0.000 1.002 330 V CB 1.098 32.916 31.823 -0.007 0.000 1.000 330 V HN 0.464 nan 8.190 nan 0.000 0.477 331 V N 5.207 125.118 119.914 -0.005 0.000 2.427 331 V HA 0.979 5.099 4.120 0.001 0.000 0.286 331 V C 0.683 176.746 176.094 -0.051 0.000 1.034 331 V CA 0.601 62.920 62.300 0.031 0.000 0.893 331 V CB 0.990 32.848 31.823 0.058 0.000 0.982 331 V HN 1.129 nan 8.190 nan 0.000 0.452 332 G N 3.633 112.421 108.800 -0.019 0.000 2.335 332 G HA2 0.142 4.103 3.960 0.001 0.000 0.291 332 G HA3 0.142 4.103 3.960 0.001 0.000 0.291 332 G C -0.957 173.953 174.900 0.016 0.000 1.261 332 G CA -0.883 44.108 45.100 -0.182 0.000 0.871 332 G HN 0.632 nan 8.290 nan 0.000 0.491 333 N N 2.060 120.746 118.700 -0.022 0.000 2.417 333 N HA 0.156 4.896 4.740 0.001 0.000 0.272 333 N C -0.428 175.142 175.510 0.100 0.000 1.304 333 N CA -0.963 52.144 53.050 0.095 0.000 0.906 333 N CB 1.198 39.728 38.487 0.072 0.000 1.135 333 N HN 0.158 nan 8.380 nan 0.000 0.483 334 P HA -0.176 nan 4.420 nan 0.000 0.220 334 P C 0.744 177.963 177.300 -0.135 0.000 1.144 334 P CA 1.338 64.396 63.100 -0.071 0.000 0.800 334 P CB -0.069 31.513 31.700 -0.197 0.000 0.772 335 F N -0.325 119.658 119.950 0.055 0.000 2.780 335 F HA 0.070 4.598 4.527 0.001 0.000 0.299 335 F C 1.336 177.143 175.800 0.010 0.000 1.146 335 F CA 0.106 58.111 58.000 0.008 0.000 1.428 335 F CB -0.171 38.782 39.000 -0.079 0.000 1.115 335 F HN -0.123 nan 8.300 nan 0.000 0.583 336 D N 0.257 120.753 120.400 0.160 0.000 2.312 336 D HA -0.005 4.636 4.640 0.001 0.000 0.252 336 D C 1.279 177.638 176.300 0.097 0.000 1.150 336 D CA 0.252 54.313 54.000 0.102 0.000 0.870 336 D CB 1.455 42.291 40.800 0.060 0.000 1.153 336 D HN 0.148 nan 8.370 nan 0.000 0.457 337 S N 3.712 119.469 115.700 0.094 0.000 2.440 337 S HA -0.188 4.283 4.470 0.001 0.000 0.238 337 S C 1.348 175.989 174.600 0.069 0.000 1.010 337 S CA 0.906 59.162 58.200 0.093 0.000 0.972 337 S CB -0.040 63.207 63.200 0.079 0.000 0.774 337 S HN 0.518 nan 8.310 nan 0.000 0.501 338 K N 0.811 121.242 120.400 0.051 0.000 2.365 338 K HA 0.101 4.421 4.320 0.001 0.000 0.197 338 K C 0.178 176.800 176.600 0.038 0.000 1.042 338 K CA 0.465 56.774 56.287 0.036 0.000 0.987 338 K CB -0.148 32.364 32.500 0.019 0.000 0.779 338 K HN 0.299 nan 8.250 nan 0.000 0.484 339 T N 1.886 116.467 114.554 0.045 0.000 2.888 339 T HA 0.035 4.386 4.350 0.001 0.000 0.301 339 T C 0.801 175.537 174.700 0.059 0.000 1.001 339 T CA 0.302 62.430 62.100 0.046 0.000 1.147 339 T CB 1.086 69.986 68.868 0.052 0.000 0.931 339 T HN 0.187 nan 8.240 nan 0.000 0.541 340 E N 1.449 121.684 120.200 0.059 0.000 2.372 340 E HA 0.074 4.424 4.350 0.001 0.000 0.201 340 E C 0.690 177.333 176.600 0.070 0.000 0.938 340 E CA 0.090 56.537 56.400 0.079 0.000 0.944 340 E CB 0.670 30.419 29.700 0.082 0.000 0.937 340 E HN 0.547 nan 8.360 nan 0.000 0.495 341 Q N 0.358 120.196 119.800 0.064 0.000 2.304 341 Q HA 0.442 4.782 4.340 0.001 0.000 0.270 341 Q C -0.604 175.466 176.000 0.116 0.000 1.035 341 Q CA -0.607 55.236 55.803 0.068 0.000 0.781 341 Q CB 1.796 30.576 28.738 0.070 0.000 1.261 341 Q HN 0.136 nan 8.270 nan 0.000 0.444 342 G N 3.068 111.908 108.800 0.066 0.000 2.543 342 G HA2 0.613 4.573 3.960 0.001 0.000 0.267 342 G HA3 0.613 4.573 3.960 0.001 0.000 0.267 342 G C -2.540 172.333 174.900 -0.045 0.000 1.406 342 G CA -0.977 44.176 45.100 0.088 0.000 1.048 342 G HN 0.561 nan 8.290 nan 0.000 0.548 343 P HA 0.238 nan 4.420 nan 0.000 0.281 343 P C -0.859 176.265 177.300 -0.292 0.000 1.281 343 P CA -0.452 62.213 63.100 -0.725 0.000 0.811 343 P CB 1.084 32.011 31.700 -1.288 0.000 1.154 344 Q N -0.215 119.486 119.800 -0.165 0.000 2.382 344 Q HA 0.073 4.414 4.340 0.001 0.000 0.229 344 Q C 1.353 177.229 176.000 -0.207 0.000 1.006 344 Q CA -0.417 55.320 55.803 -0.110 0.000 0.916 344 Q CB 0.240 28.979 28.738 0.000 0.000 1.235 344 Q HN 0.186 nan 8.270 nan 0.000 0.512 345 V N 0.540 120.246 119.914 -0.347 0.000 2.332 345 V HA -0.220 3.900 4.120 0.001 0.000 0.248 345 V C 0.352 176.154 176.094 -0.488 0.000 1.055 345 V CA 2.708 64.713 62.300 -0.492 0.000 1.038 345 V CB -0.088 31.139 31.823 -0.993 0.000 0.651 345 V HN 0.984 nan 8.190 nan 0.000 0.450 346 D N -3.456 116.566 120.400 -0.631 0.000 2.692 346 D HA 0.109 4.749 4.640 0.001 0.000 0.303 346 D C 0.649 176.243 176.300 -1.176 0.000 1.278 346 D CA -0.062 53.443 54.000 -0.825 0.000 0.852 346 D CB 0.711 41.165 40.800 -0.576 0.000 1.375 346 D HN 0.005 nan 8.370 nan 0.000 0.453 347 E N -0.598 118.840 120.200 -1.270 0.000 2.110 347 E HA -0.158 4.192 4.350 0.001 0.000 0.193 347 E C 1.149 177.577 176.600 -0.287 0.000 0.988 347 E CA 1.767 57.684 56.400 -0.805 0.000 0.804 347 E CB -0.061 29.419 29.700 -0.366 0.000 0.745 347 E HN 0.517 nan 8.360 nan 0.000 0.458 348 T N 1.086 115.473 114.554 -0.278 0.000 2.684 348 T HA -0.165 4.185 4.350 0.001 0.000 0.267 348 T C 1.788 176.417 174.700 -0.117 0.000 1.036 348 T CA 1.212 63.218 62.100 -0.157 0.000 1.148 348 T CB -0.132 68.641 68.868 -0.159 0.000 0.863 348 T HN 0.155 nan 8.240 nan 0.000 0.436 349 Q N 0.019 119.709 119.800 -0.183 0.000 2.079 349 Q HA 0.028 4.368 4.340 0.001 0.000 0.200 349 Q C 2.065 178.053 176.000 -0.021 0.000 0.974 349 Q CA 0.968 56.708 55.803 -0.105 0.000 0.840 349 Q CB -0.728 27.889 28.738 -0.202 0.000 0.898 349 Q HN 0.526 nan 8.270 nan 0.000 0.430 350 F N 2.092 121.910 119.950 -0.219 0.000 2.065 350 F HA -0.263 4.265 4.527 0.001 0.000 0.298 350 F C 2.014 177.790 175.800 -0.040 0.000 1.112 350 F CA 1.767 59.700 58.000 -0.111 0.000 1.212 350 F CB -0.055 38.869 39.000 -0.125 0.000 0.975 350 F HN -0.014 nan 8.300 nan 0.000 0.476 351 K N -0.133 120.256 120.400 -0.018 0.000 2.097 351 K HA -0.169 4.152 4.320 0.001 0.000 0.205 351 K C 2.235 178.794 176.600 -0.069 0.000 1.050 351 K CA 1.197 57.427 56.287 -0.094 0.000 0.938 351 K CB -0.241 32.257 32.500 -0.003 0.000 0.718 351 K HN 0.233 nan 8.250 nan 0.000 0.442 352 K N 1.158 121.538 120.400 -0.034 0.000 2.057 352 K HA -0.109 4.211 4.320 0.001 0.000 0.207 352 K C 2.028 178.632 176.600 0.005 0.000 1.049 352 K CA 1.194 57.478 56.287 -0.004 0.000 0.931 352 K CB -0.039 32.465 32.500 0.006 0.000 0.714 352 K HN 0.081 nan 8.250 nan 0.000 0.440 353 I N 0.992 121.545 120.570 -0.028 0.000 2.252 353 I HA -0.290 3.881 4.170 0.001 0.000 0.245 353 I C 2.123 178.270 176.117 0.051 0.000 1.102 353 I CA 0.979 62.273 61.300 -0.010 0.000 1.385 353 I CB -0.190 37.795 38.000 -0.026 0.000 1.064 353 I HN 0.150 nan 8.210 nan 0.000 0.414 354 L N 0.433 121.614 121.223 -0.069 0.000 2.046 354 L HA -0.128 4.212 4.340 0.001 0.000 0.208 354 L C 2.715 179.596 176.870 0.019 0.000 1.077 354 L CA 1.610 56.407 54.840 -0.070 0.000 0.747 354 L CB -1.201 40.727 42.059 -0.218 0.000 0.896 354 L HN 0.308 nan 8.230 nan 0.000 0.432 355 G N -0.998 107.815 108.800 0.021 0.000 2.442 355 G HA2 -0.349 3.611 3.960 0.001 0.000 0.219 355 G HA3 -0.349 3.611 3.960 0.001 0.000 0.219 355 G C 1.513 176.469 174.900 0.095 0.000 1.141 355 G CA 0.861 45.987 45.100 0.043 0.000 0.763 355 G HN 0.413 nan 8.290 nan 0.000 0.554 356 Y N 1.053 121.344 120.300 -0.014 0.000 2.200 356 Y HA 0.014 4.564 4.550 0.001 0.000 0.290 356 Y C 2.554 178.466 175.900 0.019 0.000 1.137 356 Y CA 1.192 59.286 58.100 -0.011 0.000 1.163 356 Y CB -0.086 38.370 38.460 -0.007 0.000 0.988 356 Y HN 0.157 nan 8.280 nan 0.000 0.518 357 I N 0.460 121.179 120.570 0.248 0.000 2.286 357 I HA -0.341 3.830 4.170 0.001 0.000 0.248 357 I C 2.166 178.375 176.117 0.154 0.000 1.115 357 I CA 1.352 62.812 61.300 0.268 0.000 1.392 357 I CB -0.533 37.619 38.000 0.253 0.000 1.065 357 I HN 0.354 nan 8.210 nan 0.000 0.418 358 N N 0.693 119.434 118.700 0.068 0.000 2.084 358 N HA -0.143 4.597 4.740 0.001 0.000 0.190 358 N C 1.818 177.305 175.510 -0.039 0.000 1.030 358 N CA 1.898 54.965 53.050 0.028 0.000 0.849 358 N CB -0.313 38.182 38.487 0.014 0.000 1.012 358 N HN 0.231 nan 8.380 nan 0.000 0.423 359 T N -0.262 114.235 114.554 -0.094 0.000 2.803 359 T HA -0.092 4.258 4.350 0.001 0.000 0.269 359 T C 1.745 176.280 174.700 -0.274 0.000 1.052 359 T CA 1.354 63.358 62.100 -0.159 0.000 1.136 359 T CB -0.689 68.082 68.868 -0.162 0.000 0.864 359 T HN 0.413 nan 8.240 nan 0.000 0.467 360 G N 1.698 110.235 108.800 -0.438 0.000 2.418 360 G HA2 -0.201 3.759 3.960 0.001 0.000 0.217 360 G HA3 -0.201 3.759 3.960 0.001 0.000 0.217 360 G C 1.595 176.225 174.900 -0.451 0.000 1.158 360 G CA 0.710 45.343 45.100 -0.778 0.000 0.771 360 G HN 0.447 nan 8.290 nan 0.000 0.545 361 K N 0.073 120.410 120.400 -0.106 0.000 2.057 361 K HA -0.034 4.286 4.320 0.001 0.000 0.206 361 K C 2.692 179.280 176.600 -0.020 0.000 1.050 361 K CA 1.117 57.437 56.287 0.055 0.000 0.935 361 K CB -0.135 32.439 32.500 0.122 0.000 0.715 361 K HN 0.196 nan 8.250 nan 0.000 0.439 362 Q N 0.948 120.716 119.800 -0.052 0.000 2.170 362 Q HA -0.163 4.178 4.340 0.001 0.000 0.203 362 Q C 1.361 177.322 176.000 -0.066 0.000 0.976 362 Q CA 1.321 57.094 55.803 -0.049 0.000 0.858 362 Q CB 0.025 28.732 28.738 -0.052 0.000 0.907 362 Q HN 0.494 nan 8.270 nan 0.000 0.433 363 E N -0.785 119.349 120.200 -0.111 0.000 2.502 363 E HA 0.092 4.443 4.350 0.001 0.000 0.194 363 E C 0.764 177.309 176.600 -0.091 0.000 1.062 363 E CA 0.346 56.680 56.400 -0.110 0.000 0.867 363 E CB 0.343 29.951 29.700 -0.153 0.000 0.888 363 E HN 0.498 nan 8.360 nan 0.000 0.510 364 G N 1.083 109.839 108.800 -0.072 0.000 2.179 364 G HA2 -0.269 3.691 3.960 0.001 0.000 0.220 364 G HA3 -0.269 3.691 3.960 0.001 0.000 0.220 364 G C 0.379 175.264 174.900 -0.025 0.000 0.990 364 G CA -0.129 44.950 45.100 -0.037 0.000 0.646 364 G HN 0.443 nan 8.290 nan 0.000 0.517 365 A N 0.249 123.024 122.820 -0.076 0.000 2.462 365 A HA 0.578 4.898 4.320 0.001 0.000 0.243 365 A C 0.646 178.336 177.584 0.176 0.000 1.076 365 A CA 0.723 52.742 52.037 -0.030 0.000 0.773 365 A CB 0.377 19.177 19.000 -0.332 0.000 1.010 365 A HN 0.581 nan 8.150 nan 0.000 0.493 366 K N 2.586 123.118 120.400 0.220 0.000 2.292 366 K HA 0.267 4.588 4.320 0.001 0.000 0.290 366 K C -0.700 176.051 176.600 0.252 0.000 1.083 366 K CA -0.504 55.907 56.287 0.207 0.000 0.918 366 K CB 0.136 32.721 32.500 0.142 0.000 1.089 366 K HN 0.573 nan 8.250 nan 0.000 0.473 367 L N 6.640 127.969 121.223 0.177 0.000 2.485 367 L HA 0.080 4.420 4.340 0.001 0.000 0.279 367 L C 0.249 177.065 176.870 -0.090 0.000 1.124 367 L CA 0.554 55.329 54.840 -0.108 0.000 0.888 367 L CB 0.312 42.306 42.059 -0.109 0.000 1.217 367 L HN 0.808 nan 8.230 nan 0.000 0.464 368 L N 4.770 125.922 121.223 -0.119 0.000 2.416 368 L HA 0.179 4.519 4.340 0.001 0.000 0.216 368 L C 0.548 177.371 176.870 -0.079 0.000 1.098 368 L CA 0.318 55.120 54.840 -0.062 0.000 0.840 368 L CB -0.130 41.914 42.059 -0.026 0.000 0.981 368 L HN 0.850 nan 8.230 nan 0.000 0.462 369 C N -3.599 115.627 119.300 -0.123 0.000 3.253 369 C HA 0.710 5.171 4.460 0.001 0.000 0.342 369 C C 0.735 175.657 174.990 -0.114 0.000 1.306 369 C CA -0.677 58.284 59.018 -0.095 0.000 1.207 369 C CB 0.795 28.495 27.740 -0.067 0.000 1.479 369 C HN 0.605 nan 8.230 nan 0.000 0.469 370 G N 0.934 109.690 108.800 -0.074 0.000 2.574 370 G HA2 0.325 4.286 3.960 0.001 0.000 0.286 370 G HA3 0.325 4.286 3.960 0.001 0.000 0.286 370 G C 1.427 176.283 174.900 -0.074 0.000 1.212 370 G CA 2.587 47.655 45.100 -0.055 0.000 0.979 370 G HN 3.342 nan 8.290 nan 0.000 0.557 371 G N -2.167 106.594 108.800 -0.064 0.000 2.195 371 G HA2 0.406 4.366 3.960 0.001 0.000 0.224 371 G HA3 0.406 4.366 3.960 0.001 0.000 0.224 371 G C 1.440 176.335 174.900 -0.008 0.000 0.990 371 G CA 1.035 46.100 45.100 -0.059 0.000 0.639 371 G HN 2.550 nan 8.290 nan 0.000 0.514 372 G N -0.985 107.817 108.800 0.003 0.000 3.022 372 G HA2 0.678 4.638 3.960 0.001 0.000 0.284 372 G HA3 0.678 4.638 3.960 0.001 0.000 0.284 372 G C -0.325 174.600 174.900 0.042 0.000 1.375 372 G CA -0.813 44.294 45.100 0.012 0.000 0.902 372 G HN 0.599 nan 8.290 nan 0.000 0.538 373 I N 1.147 121.755 120.570 0.063 0.000 2.648 373 I HA 0.237 4.407 4.170 0.001 0.000 0.284 373 I C 1.464 177.671 176.117 0.151 0.000 1.153 373 I CA -0.016 61.381 61.300 0.161 0.000 1.426 373 I CB 1.726 39.859 38.000 0.221 0.000 1.381 373 I HN 0.553 nan 8.210 nan 0.000 0.571 374 A N 5.149 128.093 122.820 0.207 0.000 2.220 374 A HA 0.657 4.978 4.320 0.001 0.000 0.211 374 A C 0.724 178.336 177.584 0.045 0.000 1.176 374 A CA 0.653 52.764 52.037 0.122 0.000 0.834 374 A CB 0.092 19.179 19.000 0.146 0.000 0.868 374 A HN 0.814 nan 8.150 nan 0.000 0.488 375 A N -0.394 122.484 122.820 0.097 0.000 2.605 375 A HA 0.491 4.811 4.320 0.001 0.000 0.294 375 A C -0.142 177.482 177.584 0.067 0.000 1.062 375 A CA 0.133 52.167 52.037 -0.004 0.000 0.682 375 A CB 0.263 19.131 19.000 -0.220 0.000 1.278 375 A HN 0.182 nan 8.150 nan 0.000 0.410 376 D N 0.085 120.494 120.400 0.014 0.000 2.323 376 D HA -0.009 4.632 4.640 0.001 0.000 0.209 376 D C 0.627 176.924 176.300 -0.006 0.000 0.973 376 D CA 0.414 54.429 54.000 0.025 0.000 0.874 376 D CB 0.618 41.421 40.800 0.006 0.000 0.930 376 D HN 0.444 nan 8.370 nan 0.000 0.521 377 R N 0.433 120.921 120.500 -0.021 0.000 2.480 377 R HA 0.465 4.805 4.340 0.001 0.000 0.306 377 R C -0.059 176.247 176.300 0.011 0.000 0.958 377 R CA 0.231 56.300 56.100 -0.053 0.000 0.861 377 R CB 1.547 31.816 30.300 -0.050 0.000 1.171 377 R HN 0.128 nan 8.270 nan 0.000 0.445 378 G N 2.519 111.167 108.800 -0.253 0.000 2.710 378 G HA2 -0.258 3.703 3.960 0.001 0.000 0.668 378 G HA3 -0.258 3.703 3.960 0.001 0.000 0.668 378 G C -1.033 173.356 174.900 -0.850 0.000 1.320 378 G CA -0.567 44.226 45.100 -0.513 0.000 0.860 378 G HN 0.633 nan 8.290 nan 0.000 0.538 379 Y N -0.047 119.817 120.300 -0.726 0.000 2.883 379 Y HA 0.523 5.073 4.550 0.001 0.000 0.385 379 Y C 0.646 176.271 175.900 -0.459 0.000 1.067 379 Y CA -0.727 56.789 58.100 -0.974 0.000 1.682 379 Y CB -0.056 37.953 38.460 -0.750 0.000 1.606 379 Y HN 0.330 nan 8.280 nan 0.000 0.508 380 F N 1.590 121.552 119.950 0.020 0.000 2.410 380 F HA 0.457 4.984 4.527 0.000 0.000 0.348 380 F C 0.243 176.236 175.800 0.323 0.000 1.106 380 F CA -0.766 57.327 58.000 0.154 0.000 1.163 380 F CB 0.613 39.642 39.000 0.048 0.000 1.129 380 F HN 0.026 nan 8.300 nan 0.000 0.516 381 I N 2.642 123.450 120.570 0.397 0.000 2.569 381 I HA 0.250 4.421 4.170 0.001 0.000 0.296 381 I C -0.548 175.685 176.117 0.193 0.000 1.028 381 I CA -1.058 60.404 61.300 0.271 0.000 1.082 381 I CB 2.048 40.164 38.000 0.194 0.000 1.264 381 I HN 0.528 nan 8.210 nan 0.000 0.429 382 Q N 5.601 125.480 119.800 0.132 0.000 2.364 382 Q HA 0.201 4.542 4.340 0.001 0.000 0.267 382 Q C -2.325 173.727 176.000 0.088 0.000 0.999 382 Q CA -1.607 54.246 55.803 0.083 0.000 0.886 382 Q CB 0.056 28.818 28.738 0.041 0.000 1.243 382 Q HN 0.248 nan 8.270 nan 0.000 0.415 383 P HA -0.033 nan 4.420 nan 0.000 0.261 383 P C -1.051 176.320 177.300 0.118 0.000 1.203 383 P CA 0.520 63.661 63.100 0.069 0.000 0.767 383 P CB 0.509 32.046 31.700 -0.271 0.000 0.785 384 T N 2.980 117.678 114.554 0.240 0.000 2.859 384 T HA 0.501 4.851 4.350 0.001 0.000 0.281 384 T C -0.280 174.480 174.700 0.101 0.000 1.005 384 T CA -0.424 61.719 62.100 0.072 0.000 1.025 384 T CB 1.005 69.871 68.868 -0.003 0.000 0.977 384 T HN -0.047 nan 8.240 nan 0.000 0.458 385 V N 3.348 123.217 119.914 -0.074 0.000 2.577 385 V HA 0.507 4.628 4.120 0.001 0.000 0.303 385 V C -1.104 174.890 176.094 -0.167 0.000 1.042 385 V CA -0.935 61.353 62.300 -0.018 0.000 0.872 385 V CB 1.393 33.248 31.823 0.053 0.000 0.998 385 V HN 0.838 nan 8.190 nan 0.000 0.423 386 F N 2.296 122.277 119.950 0.052 0.000 2.436 386 F HA 0.768 5.295 4.527 0.001 0.000 0.340 386 F C 0.957 176.784 175.800 0.046 0.000 1.113 386 F CA -0.275 57.744 58.000 0.031 0.000 1.022 386 F CB 2.089 41.088 39.000 -0.002 0.000 1.128 386 F HN 0.619 nan 8.300 nan 0.000 0.466 387 G N 0.800 109.760 108.800 0.266 0.000 2.491 387 G HA2 0.316 4.277 3.960 0.001 0.000 0.327 387 G HA3 0.316 4.277 3.960 0.001 0.000 0.327 387 G C -0.529 174.513 174.900 0.236 0.000 1.189 387 G CA -0.659 44.587 45.100 0.243 0.000 0.956 387 G HN 0.713 nan 8.290 nan 0.000 0.491 388 D N -1.047 119.523 120.400 0.284 0.000 2.701 388 D HA -0.163 4.477 4.640 0.001 0.000 0.235 388 D C 0.696 177.040 176.300 0.073 0.000 1.155 388 D CA 0.658 54.741 54.000 0.139 0.000 0.649 388 D CB -1.161 39.688 40.800 0.082 0.000 1.050 388 D HN 0.174 nan 8.370 nan 0.000 0.425 389 V N 0.571 120.528 119.914 0.070 0.000 2.775 389 V HA 0.068 4.188 4.120 0.001 0.000 0.299 389 V C 0.860 176.945 176.094 -0.014 0.000 1.062 389 V CA 0.054 62.351 62.300 -0.006 0.000 1.063 389 V CB 1.706 33.508 31.823 -0.036 0.000 0.994 389 V HN 0.066 nan 8.190 nan 0.000 0.483 390 Q N 1.501 121.281 119.800 -0.032 0.000 2.348 390 Q HA 0.343 4.683 4.340 0.001 0.000 0.271 390 Q C 0.274 176.270 176.000 -0.006 0.000 1.067 390 Q CA -0.775 55.024 55.803 -0.007 0.000 0.839 390 Q CB 1.595 30.327 28.738 -0.011 0.000 1.354 390 Q HN 0.672 nan 8.270 nan 0.000 0.447 391 D N 1.175 121.596 120.400 0.036 0.000 2.182 391 D HA -0.124 4.516 4.640 0.001 0.000 0.201 391 D C 1.555 177.865 176.300 0.017 0.000 0.986 391 D CA 1.674 55.704 54.000 0.050 0.000 0.847 391 D CB -0.062 40.791 40.800 0.087 0.000 0.942 391 D HN 0.825 nan 8.370 nan 0.000 0.467 392 G N -0.143 108.658 108.800 0.002 0.000 2.511 392 G HA2 -0.057 3.903 3.960 0.001 0.000 0.217 392 G HA3 -0.057 3.903 3.960 0.001 0.000 0.217 392 G C 0.771 175.650 174.900 -0.035 0.000 1.133 392 G CA -0.116 44.978 45.100 -0.011 0.000 0.792 392 G HN 0.179 nan 8.290 nan 0.000 0.539 393 M N 0.705 120.271 119.600 -0.057 0.000 2.252 393 M HA 0.115 4.596 4.480 0.001 0.000 0.333 393 M C 1.813 178.051 176.300 -0.103 0.000 1.111 393 M CA -0.014 55.226 55.300 -0.101 0.000 1.140 393 M CB 0.723 33.233 32.600 -0.149 0.000 1.538 393 M HN -0.091 nan 8.290 nan 0.000 0.448 394 T N 2.210 116.687 114.554 -0.128 0.000 2.746 394 T HA -0.107 4.244 4.350 0.001 0.000 0.267 394 T C 1.510 176.142 174.700 -0.114 0.000 1.039 394 T CA 1.657 63.695 62.100 -0.104 0.000 1.142 394 T CB -0.464 68.335 68.868 -0.114 0.000 0.866 394 T HN 0.756 nan 8.240 nan 0.000 0.444 395 I N -0.480 119.926 120.570 -0.273 0.000 3.083 395 I HA 0.204 4.374 4.170 0.001 0.000 0.273 395 I C 2.057 178.134 176.117 -0.066 0.000 1.297 395 I CA 0.752 61.869 61.300 -0.306 0.000 1.452 395 I CB -0.328 37.245 38.000 -0.712 0.000 1.078 395 I HN 0.074 nan 8.210 nan 0.000 0.484 396 A N 0.847 123.623 122.820 -0.072 0.000 2.343 396 A HA 0.271 4.591 4.320 0.001 0.000 0.223 396 A C 2.008 179.594 177.584 0.003 0.000 1.214 396 A CA -0.101 51.914 52.037 -0.037 0.000 0.900 396 A CB 0.026 18.993 19.000 -0.054 0.000 0.942 396 A HN 0.406 nan 8.150 nan 0.000 0.507 397 K N -0.534 119.871 120.400 0.008 0.000 2.436 397 K HA 0.166 4.486 4.320 0.001 0.000 0.198 397 K C 0.339 176.952 176.600 0.023 0.000 1.174 397 K CA 0.043 56.340 56.287 0.018 0.000 0.951 397 K CB 0.918 33.424 32.500 0.009 0.000 1.040 397 K HN 0.450 nan 8.250 nan 0.000 0.536 398 E N 2.114 122.342 120.200 0.047 0.000 2.179 398 E HA 0.086 4.437 4.350 0.001 0.000 0.275 398 E C -1.325 175.269 176.600 -0.010 0.000 0.945 398 E CA -0.379 56.045 56.400 0.039 0.000 0.792 398 E CB 1.425 31.179 29.700 0.089 0.000 1.125 398 E HN -0.112 nan 8.360 nan 0.000 0.397 399 E N 3.663 123.765 120.200 -0.163 0.000 2.146 399 E HA 0.164 4.514 4.350 0.001 0.000 0.282 399 E C -0.019 176.238 176.600 -0.571 0.000 0.989 399 E CA -0.261 55.890 56.400 -0.414 0.000 0.799 399 E CB 0.769 30.119 29.700 -0.584 0.000 1.088 399 E HN 0.590 nan 8.360 nan 0.000 0.397 400 I N 1.662 121.837 120.570 -0.660 0.000 4.018 400 I HA 0.370 4.541 4.170 0.001 0.000 0.337 400 I C -0.154 175.811 176.117 -0.253 0.000 1.327 400 I CA -0.374 60.602 61.300 -0.541 0.000 1.100 400 I CB -0.590 36.879 38.000 -0.885 0.000 1.025 400 I HN 0.486 nan 8.210 nan 0.000 0.396 401 F N 1.630 121.500 119.950 -0.135 0.000 2.891 401 F HA -0.062 4.466 4.527 0.001 0.000 0.272 401 F C 0.837 176.605 175.800 -0.054 0.000 1.004 401 F CA 0.428 58.398 58.000 -0.049 0.000 0.938 401 F CB -1.705 37.322 39.000 0.045 0.000 0.939 401 F HN 0.470 nan 8.300 nan 0.000 0.833 402 G N -0.057 108.738 108.800 -0.010 0.000 2.725 402 G HA2 0.713 4.673 3.960 0.001 0.000 0.288 402 G HA3 0.713 4.673 3.960 0.001 0.000 0.288 402 G C -2.903 171.990 174.900 -0.012 0.000 1.399 402 G CA -1.258 43.843 45.100 0.002 0.000 0.859 402 G HN -0.139 nan 8.290 nan 0.000 0.479 403 P HA 0.241 nan 4.420 nan 0.000 0.218 403 P C -0.595 176.802 177.300 0.161 0.000 1.793 403 P CA -0.082 63.116 63.100 0.163 0.000 0.941 403 P CB 0.213 32.125 31.700 0.353 0.000 1.919 404 V N 2.710 122.619 119.914 -0.009 0.000 2.380 404 V HA 0.333 4.453 4.120 0.001 0.000 0.286 404 V C 0.359 176.450 176.094 -0.005 0.000 1.015 404 V CA -0.710 61.656 62.300 0.109 0.000 0.834 404 V CB 1.799 33.825 31.823 0.339 0.000 1.009 404 V HN 0.274 nan 8.190 nan 0.000 0.428 405 M N 4.219 123.788 119.600 -0.053 0.000 2.216 405 M HA 0.567 5.047 4.480 0.001 0.000 0.356 405 M C -0.671 175.688 176.300 0.098 0.000 1.205 405 M CA -0.069 55.182 55.300 -0.081 0.000 1.122 405 M CB 1.216 33.745 32.600 -0.119 0.000 1.571 405 M HN 0.608 nan 8.290 nan 0.000 0.464 406 Q N 5.217 125.049 119.800 0.054 0.000 2.333 406 Q HA 0.583 4.923 4.340 0.001 0.000 0.268 406 Q C -1.341 174.667 176.000 0.013 0.000 1.007 406 Q CA -0.003 55.841 55.803 0.068 0.000 0.810 406 Q CB 1.826 30.568 28.738 0.008 0.000 1.264 406 Q HN 0.717 nan 8.270 nan 0.000 0.452 407 I N 4.099 124.710 120.570 0.067 0.000 2.382 407 I HA 0.377 4.547 4.170 0.001 0.000 0.286 407 I C -0.918 175.278 176.117 0.131 0.000 1.002 407 I CA -0.878 60.468 61.300 0.077 0.000 1.135 407 I CB 0.800 38.861 38.000 0.103 0.000 1.288 407 I HN 0.318 nan 8.210 nan 0.000 0.448 408 L N 6.277 127.511 121.223 0.019 0.000 2.334 408 L HA 0.531 4.872 4.340 0.001 0.000 0.272 408 L C -0.010 177.034 176.870 0.291 0.000 1.020 408 L CA -0.472 54.400 54.840 0.054 0.000 0.812 408 L CB 1.237 43.139 42.059 -0.262 0.000 1.264 408 L HN 0.460 nan 8.230 nan 0.000 0.439 409 K N 1.531 122.068 120.400 0.229 0.000 2.164 409 K HA 0.700 5.020 4.320 0.001 0.000 0.258 409 K C -1.439 175.352 176.600 0.318 0.000 0.951 409 K CA -0.497 55.895 56.287 0.176 0.000 0.844 409 K CB 1.255 33.593 32.500 -0.270 0.000 1.099 409 K HN 0.527 nan 8.250 nan 0.000 0.435 410 F N 0.986 121.015 119.950 0.132 0.000 2.626 410 F HA 0.446 4.973 4.527 0.000 0.000 0.311 410 F C 0.166 176.001 175.800 0.058 0.000 1.088 410 F CA -0.930 57.135 58.000 0.108 0.000 0.949 410 F CB 1.628 40.712 39.000 0.139 0.000 1.322 410 F HN 0.503 nan 8.300 nan 0.000 0.461 411 K N 0.177 120.641 120.400 0.107 0.000 2.216 411 K HA 0.193 4.513 4.320 0.001 0.000 0.207 411 K C 0.298 176.928 176.600 0.050 0.000 1.041 411 K CA 1.110 57.381 56.287 -0.026 0.000 0.966 411 K CB 0.218 32.730 32.500 0.019 0.000 0.955 411 K HN 0.903 nan 8.250 nan 0.000 0.468 412 T N -2.109 112.574 114.554 0.215 0.000 2.950 412 T HA 0.264 4.614 4.350 0.001 0.000 0.288 412 T C 1.132 176.010 174.700 0.296 0.000 1.035 412 T CA -0.847 61.370 62.100 0.195 0.000 1.028 412 T CB 1.478 70.401 68.868 0.093 0.000 1.109 412 T HN 0.194 nan 8.240 nan 0.000 0.514 413 I N 0.363 121.042 120.570 0.183 0.000 2.394 413 I HA -0.061 4.109 4.170 0.001 0.000 0.251 413 I C 2.044 178.220 176.117 0.098 0.000 1.136 413 I CA 1.376 62.756 61.300 0.134 0.000 1.425 413 I CB -0.017 38.003 38.000 0.033 0.000 1.079 413 I HN 0.746 nan 8.210 nan 0.000 0.425 414 E N 0.656 120.898 120.200 0.071 0.000 2.072 414 E HA -0.266 4.085 4.350 0.001 0.000 0.191 414 E C 1.942 178.571 176.600 0.048 0.000 0.985 414 E CA 1.290 57.747 56.400 0.094 0.000 0.801 414 E CB -0.224 29.511 29.700 0.060 0.000 0.750 414 E HN 0.531 nan 8.360 nan 0.000 0.452 415 E N 0.523 120.749 120.200 0.044 0.000 2.031 415 E HA -0.179 4.171 4.350 0.001 0.000 0.193 415 E C 2.126 178.668 176.600 -0.097 0.000 0.994 415 E CA 1.224 57.635 56.400 0.017 0.000 0.800 415 E CB -0.109 29.645 29.700 0.090 0.000 0.752 415 E HN 0.153 nan 8.360 nan 0.000 0.447 416 V N 0.600 120.388 119.914 -0.209 0.000 2.392 416 V HA -0.227 3.894 4.120 0.001 0.000 0.249 416 V C 2.387 178.189 176.094 -0.486 0.000 1.059 416 V CA 1.618 63.557 62.300 -0.601 0.000 1.051 416 V CB -0.098 31.003 31.823 -1.203 0.000 0.658 416 V HN 0.243 nan 8.190 nan 0.000 0.455 417 V N 0.594 120.360 119.914 -0.248 0.000 2.287 417 V HA -0.199 3.921 4.120 0.001 0.000 0.248 417 V C 2.658 178.651 176.094 -0.169 0.000 1.053 417 V CA 2.306 64.499 62.300 -0.178 0.000 1.027 417 V CB -1.440 30.346 31.823 -0.063 0.000 0.646 417 V HN 0.642 nan 8.190 nan 0.000 0.447 418 G N -0.455 108.271 108.800 -0.123 0.000 2.418 418 G HA2 -0.228 3.733 3.960 0.001 0.000 0.217 418 G HA3 -0.228 3.733 3.960 0.001 0.000 0.217 418 G C 1.743 176.580 174.900 -0.104 0.000 1.158 418 G CA 0.697 45.745 45.100 -0.086 0.000 0.771 418 G HN 0.455 nan 8.290 nan 0.000 0.545 419 R N 0.447 120.847 120.500 -0.167 0.000 2.092 419 R HA 0.124 4.465 4.340 0.001 0.000 0.231 419 R C 3.004 179.204 176.300 -0.167 0.000 1.119 419 R CA 1.025 57.041 56.100 -0.140 0.000 0.970 419 R CB -0.322 29.887 30.300 -0.151 0.000 0.864 419 R HN 0.338 nan 8.270 nan 0.000 0.440 420 A N 1.598 124.193 122.820 -0.375 0.000 1.898 420 A HA -0.143 4.177 4.320 0.001 0.000 0.216 420 A C 1.670 179.205 177.584 -0.082 0.000 1.181 420 A CA 1.375 53.266 52.037 -0.244 0.000 0.620 420 A CB -0.335 18.461 19.000 -0.340 0.000 0.819 420 A HN 0.217 nan 8.150 nan 0.000 0.442 421 N N 0.492 119.133 118.700 -0.099 0.000 2.396 421 N HA -0.074 4.666 4.740 0.001 0.000 0.180 421 N C 0.467 175.966 175.510 -0.019 0.000 1.028 421 N CA 0.330 53.347 53.050 -0.054 0.000 0.893 421 N CB -0.468 37.982 38.487 -0.062 0.000 0.967 421 N HN 0.380 nan 8.380 nan 0.000 0.440 422 N N 1.623 120.316 118.700 -0.013 0.000 2.892 422 N HA 0.047 4.787 4.740 0.001 0.000 0.300 422 N C -0.959 174.569 175.510 0.030 0.000 1.211 422 N CA 0.386 53.442 53.050 0.010 0.000 1.158 422 N CB -0.105 38.390 38.487 0.014 0.000 1.455 422 N HN -0.040 nan 8.380 nan 0.000 0.524 427 L N 0.755 121.913 121.223 -0.109 0.000 2.095 427 L HA 0.777 5.117 4.340 0.001 0.000 0.204 427 L C 1.030 177.758 176.870 -0.237 0.000 1.080 427 L CA 2.074 56.812 54.840 -0.170 0.000 0.759 427 L CB 0.040 42.096 42.059 -0.005 0.000 0.914 427 L HN 0.536 nan 8.230 nan 0.000 0.439 428 A N -2.005 120.744 122.820 -0.118 0.000 2.599 428 A HA 0.877 5.197 4.320 0.001 0.000 0.290 428 A C -1.466 176.075 177.584 -0.071 0.000 1.101 428 A CA -0.111 51.813 52.037 -0.189 0.000 0.674 428 A CB 0.726 19.672 19.000 -0.091 0.000 1.277 428 A HN 0.481 nan 8.150 nan 0.000 0.419 429 A N -0.967 121.782 122.820 -0.119 0.000 2.601 429 A HA 1.043 5.363 4.320 0.001 0.000 0.291 429 A C -0.617 177.045 177.584 0.131 0.000 1.075 429 A CA 0.097 52.173 52.037 0.066 0.000 0.671 429 A CB 0.674 19.662 19.000 -0.019 0.000 1.277 429 A HN 2.708 nan 8.150 nan 0.000 0.417 430 A N -0.453 122.555 122.820 0.313 0.000 2.587 430 A HA 0.847 5.168 4.320 0.001 0.000 0.293 430 A C -1.532 176.266 177.584 0.357 0.000 1.087 430 A CA -0.513 51.764 52.037 0.402 0.000 0.692 430 A CB 1.577 21.030 19.000 0.754 0.000 1.291 430 A HN 1.845 nan 8.150 nan 0.000 0.407 431 V N 0.577 120.664 119.914 0.289 0.000 2.733 431 V HA 0.543 4.663 4.120 0.001 0.000 0.306 431 V C -1.731 174.478 176.094 0.191 0.000 1.084 431 V CA -0.267 62.190 62.300 0.261 0.000 0.905 431 V CB 1.645 33.545 31.823 0.128 0.000 1.010 431 V HN 0.720 nan 8.190 nan 0.000 0.424 432 F N 2.623 122.690 119.950 0.194 0.000 2.427 432 F HA 0.813 5.340 4.527 0.000 0.000 0.348 432 F C 0.337 176.245 175.800 0.180 0.000 1.125 432 F CA -0.217 57.910 58.000 0.211 0.000 0.989 432 F CB 2.111 41.245 39.000 0.225 0.000 1.165 432 F HN 0.542 nan 8.300 nan 0.000 0.442 433 T N 1.866 116.564 114.554 0.239 0.000 2.775 433 T HA 0.302 4.652 4.350 0.001 0.000 0.320 433 T C -0.090 174.687 174.700 0.128 0.000 1.597 433 T CA -0.674 61.536 62.100 0.183 0.000 1.022 433 T CB 1.531 70.489 68.868 0.150 0.000 1.485 433 T HN 0.645 nan 8.240 nan 0.000 0.494 434 K N 0.469 120.933 120.400 0.106 0.000 2.358 434 K HA 0.219 4.539 4.320 0.001 0.000 0.200 434 K C -0.439 176.193 176.600 0.053 0.000 1.030 434 K CA -0.145 56.186 56.287 0.072 0.000 1.097 434 K CB 0.379 32.920 32.500 0.069 0.000 0.862 434 K HN 0.458 nan 8.250 nan 0.000 0.534 435 D N 0.971 121.407 120.400 0.060 0.000 2.277 435 D HA 0.036 4.676 4.640 0.001 0.000 0.249 435 D C 0.818 177.145 176.300 0.045 0.000 1.134 435 D CA -0.286 53.742 54.000 0.047 0.000 0.863 435 D CB 1.179 42.008 40.800 0.049 0.000 1.143 435 D HN -0.170 nan 8.370 nan 0.000 0.458 436 L N 4.065 125.309 121.223 0.035 0.000 1.989 436 L HA -0.157 4.183 4.340 0.001 0.000 0.211 436 L C 1.265 178.162 176.870 0.044 0.000 1.071 436 L CA 1.989 56.849 54.840 0.033 0.000 0.749 436 L CB -0.431 41.642 42.059 0.025 0.000 0.890 436 L HN 0.507 nan 8.230 nan 0.000 0.431 437 D N -0.454 119.972 120.400 0.044 0.000 2.144 437 D HA -0.172 4.468 4.640 0.001 0.000 0.199 437 D C 2.196 178.550 176.300 0.090 0.000 0.984 437 D CA 1.281 55.316 54.000 0.058 0.000 0.834 437 D CB -0.078 40.743 40.800 0.035 0.000 0.955 437 D HN 0.414 nan 8.370 nan 0.000 0.465 438 K N 0.629 121.073 120.400 0.073 0.000 2.057 438 K HA -0.036 4.284 4.320 0.001 0.000 0.207 438 K C 2.152 178.836 176.600 0.141 0.000 1.049 438 K CA 1.123 57.473 56.287 0.104 0.000 0.931 438 K CB -0.073 32.477 32.500 0.082 0.000 0.714 438 K HN 0.020 nan 8.250 nan 0.000 0.440 439 A N 1.986 124.864 122.820 0.096 0.000 1.877 439 A HA -0.198 4.122 4.320 0.001 0.000 0.216 439 A C 1.852 179.474 177.584 0.064 0.000 1.186 439 A CA 1.682 53.763 52.037 0.072 0.000 0.620 439 A CB -0.477 18.549 19.000 0.044 0.000 0.822 439 A HN 0.226 nan 8.150 nan 0.000 0.443 440 N N -1.569 117.173 118.700 0.070 0.000 2.142 440 N HA -0.145 4.595 4.740 0.001 0.000 0.186 440 N C 1.617 177.166 175.510 0.065 0.000 1.023 440 N CA 1.613 54.695 53.050 0.053 0.000 0.852 440 N CB -0.593 37.924 38.487 0.050 0.000 0.998 440 N HN 0.668 nan 8.380 nan 0.000 0.424 441 Y N 1.724 122.022 120.300 -0.003 0.000 2.128 441 Y HA -0.111 4.440 4.550 0.000 0.000 0.284 441 Y C 2.230 178.120 175.900 -0.017 0.000 1.154 441 Y CA 1.484 59.580 58.100 -0.007 0.000 1.149 441 Y CB -0.444 38.017 38.460 0.001 0.000 0.976 441 Y HN -0.036 nan 8.280 nan 0.000 0.505 442 L N -0.275 120.996 121.223 0.080 0.000 2.056 442 L HA -0.191 4.149 4.340 0.001 0.000 0.207 442 L C 2.784 179.596 176.870 -0.096 0.000 1.078 442 L CA 1.500 56.324 54.840 -0.027 0.000 0.749 442 L CB -0.824 41.282 42.059 0.079 0.000 0.901 442 L HN 0.403 nan 8.230 nan 0.000 0.433 443 S N -0.824 114.840 115.700 -0.060 0.000 2.399 443 S HA -0.299 4.171 4.470 0.001 0.000 0.231 443 S C 1.889 176.419 174.600 -0.116 0.000 1.022 443 S CA 1.507 59.656 58.200 -0.085 0.000 0.983 443 S CB -0.311 62.852 63.200 -0.061 0.000 0.803 443 S HN 0.540 nan 8.310 nan 0.000 0.480 444 Q N 0.869 120.591 119.800 -0.131 0.000 2.123 444 Q HA 0.190 4.530 4.340 0.001 0.000 0.196 444 Q C 2.239 178.133 176.000 -0.178 0.000 0.958 444 Q CA 0.886 56.606 55.803 -0.137 0.000 0.841 444 Q CB -0.469 28.194 28.738 -0.125 0.000 0.915 444 Q HN 0.678 nan 8.270 nan 0.000 0.455 445 A N 0.847 123.499 122.820 -0.280 0.000 1.968 445 A HA 0.059 4.379 4.320 0.001 0.000 0.217 445 A C 0.959 178.428 177.584 -0.193 0.000 1.169 445 A CA 0.262 52.123 52.037 -0.293 0.000 0.638 445 A CB -0.410 18.280 19.000 -0.515 0.000 0.812 445 A HN 0.376 nan 8.150 nan 0.000 0.446 446 L N 0.876 121.992 121.223 -0.178 0.000 2.462 446 L HA 0.060 4.400 4.340 0.001 0.000 0.272 446 L C 0.108 176.881 176.870 -0.161 0.000 1.166 446 L CA -0.077 54.669 54.840 -0.156 0.000 0.880 446 L CB 0.542 42.511 42.059 -0.149 0.000 1.142 446 L HN 0.384 nan 8.230 nan 0.000 0.473 447 Q N 3.830 123.547 119.800 -0.139 0.000 2.835 447 Q HA 0.528 4.868 4.340 0.001 0.000 0.235 447 Q C -0.411 175.341 176.000 -0.413 0.000 1.313 447 Q CA -0.271 55.456 55.803 -0.128 0.000 1.053 447 Q CB 0.890 29.656 28.738 0.047 0.000 1.443 447 Q HN 0.697 nan 8.270 nan 0.000 0.576 448 A N -0.097 122.313 122.820 -0.684 0.000 2.498 448 A HA 0.706 5.026 4.320 0.001 0.000 0.298 448 A C 0.879 177.847 177.584 -1.027 0.000 1.075 448 A CA -0.447 51.115 52.037 -0.792 0.000 0.714 448 A CB 1.221 19.964 19.000 -0.428 0.000 1.299 448 A HN 0.560 nan 8.150 nan 0.000 0.407 449 G N -0.199 108.075 108.800 -0.876 0.000 2.422 449 G HA2 0.301 4.262 3.960 0.001 0.000 0.218 449 G HA3 0.301 4.262 3.960 0.001 0.000 0.218 449 G C 0.479 175.099 174.900 -0.467 0.000 1.140 449 G CA 1.621 46.373 45.100 -0.579 0.000 0.775 449 G HN 0.815 nan 8.290 nan 0.000 0.545 450 T N -0.386 113.849 114.554 -0.533 0.000 2.921 450 T HA 0.519 4.869 4.350 0.001 0.000 0.297 450 T C -1.208 173.056 174.700 -0.727 0.000 1.013 450 T CA -0.390 61.337 62.100 -0.621 0.000 0.990 450 T CB 2.783 71.207 68.868 -0.740 0.000 1.023 450 T HN -0.108 nan 8.240 nan 0.000 0.447 451 V N 3.630 123.172 119.914 -0.619 0.000 2.444 451 V HA 0.465 4.585 4.120 0.001 0.000 0.294 451 V C -0.782 175.070 176.094 -0.404 0.000 1.022 451 V CA -0.994 61.038 62.300 -0.448 0.000 0.850 451 V CB 1.488 33.160 31.823 -0.252 0.000 0.992 451 V HN 0.766 nan 8.190 nan 0.000 0.426 452 W N 3.501 124.704 121.300 -0.162 0.000 2.438 452 W HA 0.659 5.319 4.660 0.001 0.000 0.324 452 W C -0.577 175.853 176.519 -0.149 0.000 1.119 452 W CA -0.695 56.547 57.345 -0.171 0.000 1.221 452 W CB 1.878 31.200 29.460 -0.230 0.000 1.253 452 W HN 0.261 nan 8.180 nan 0.000 0.555 453 V N 4.447 124.398 119.914 0.062 0.000 2.407 453 V HA 0.133 4.253 4.120 0.001 0.000 0.291 453 V C 0.102 176.075 176.094 -0.202 0.000 1.018 453 V CA -0.976 61.278 62.300 -0.076 0.000 0.842 453 V CB 1.060 32.863 31.823 -0.033 0.000 0.996 453 V HN 0.680 nan 8.190 nan 0.000 0.426 454 N N 2.075 120.420 118.700 -0.591 0.000 2.747 454 N HA -0.174 4.566 4.740 0.001 0.000 0.249 454 N C -0.240 175.136 175.510 -0.222 0.000 1.107 454 N CA 1.279 53.919 53.050 -0.684 0.000 0.707 454 N CB -1.164 37.256 38.487 -0.112 0.000 1.054 454 N HN 1.061 nan 8.380 nan 0.000 0.555 455 C N -4.131 114.961 119.300 -0.346 0.000 3.249 455 C HA 0.811 5.272 4.460 0.001 0.000 0.350 455 C C -1.137 173.912 174.990 0.099 0.000 1.431 455 C CA -1.324 57.763 59.018 0.114 0.000 1.209 455 C CB 1.804 29.586 27.740 0.070 0.000 1.546 455 C HN 0.280 nan 8.230 nan 0.000 0.450 456 Y N -0.118 119.991 120.300 -0.318 0.000 2.558 456 Y HA 0.456 5.007 4.550 0.000 0.000 0.333 456 Y C -0.410 174.827 175.900 -1.104 0.000 1.125 456 Y CA 0.395 58.063 58.100 -0.720 0.000 1.039 456 Y CB 1.312 39.713 38.460 -0.097 0.000 1.331 456 Y HN 1.025 nan 8.280 nan 0.000 0.456 457 D N 1.970 121.075 120.400 -2.159 0.000 2.772 457 D HA -0.138 4.502 4.640 0.001 0.000 0.233 457 D C -0.979 174.864 176.300 -0.763 0.000 1.143 457 D CA 0.967 54.334 54.000 -1.055 0.000 0.700 457 D CB -0.984 39.836 40.800 0.033 0.000 1.076 457 D HN 0.156 nan 8.370 nan 0.000 0.430 458 V N 1.515 120.787 119.914 -1.070 0.000 2.320 458 V HA 0.340 4.460 4.120 0.001 0.000 0.265 458 V C 0.439 176.443 176.094 -0.149 0.000 1.048 458 V CA -0.250 61.843 62.300 -0.345 0.000 0.865 458 V CB 0.041 31.736 31.823 -0.213 0.000 1.043 458 V HN -0.015 nan 8.190 nan 0.000 0.474 459 F N 2.270 122.279 119.950 0.098 0.000 2.523 459 F HA 0.871 5.399 4.527 0.000 0.000 0.329 459 F C 0.796 176.609 175.800 0.023 0.000 1.061 459 F CA -0.670 57.382 58.000 0.087 0.000 0.967 459 F CB 2.056 41.089 39.000 0.054 0.000 1.218 459 F HN 0.486 nan 8.300 nan 0.000 0.480 460 G N -0.447 108.446 108.800 0.154 0.000 2.620 460 G HA2 0.524 4.484 3.960 0.001 0.000 0.301 460 G HA3 0.524 4.484 3.960 0.001 0.000 0.301 460 G C 0.026 174.851 174.900 -0.124 0.000 1.347 460 G CA -0.387 44.716 45.100 0.006 0.000 0.971 460 G HN 0.865 nan 8.290 nan 0.000 0.488 461 A N 0.766 123.435 122.820 -0.252 0.000 2.024 461 A HA -0.071 4.249 4.320 0.001 0.000 0.220 461 A C 2.173 179.209 177.584 -0.914 0.000 1.164 461 A CA 2.081 53.832 52.037 -0.477 0.000 0.643 461 A CB -0.159 18.561 19.000 -0.468 0.000 0.806 461 A HN 0.624 nan 8.150 nan 0.000 0.451 462 Q N -0.392 118.896 119.800 -0.854 0.000 2.398 462 Q HA 0.151 4.492 4.340 0.001 0.000 0.204 462 Q C 0.277 176.214 176.000 -0.106 0.000 0.932 462 Q CA 0.602 56.064 55.803 -0.568 0.000 0.916 462 Q CB -0.657 27.896 28.738 -0.309 0.000 1.024 462 Q HN 0.348 nan 8.270 nan 0.000 0.504 463 S N 3.292 118.941 115.700 -0.085 0.000 2.475 463 S HA 0.453 4.924 4.470 0.001 0.000 0.281 463 S C -2.400 172.212 174.600 0.020 0.000 1.198 463 S CA -1.222 56.983 58.200 0.008 0.000 1.063 463 S CB 1.228 64.438 63.200 0.016 0.000 0.972 463 S HN 0.093 nan 8.310 nan 0.000 0.486 464 P HA 0.294 nan 4.420 nan 0.000 0.269 464 P C -1.041 176.284 177.300 0.042 0.000 1.215 464 P CA -0.177 62.913 63.100 -0.017 0.000 0.780 464 P CB 0.314 31.856 31.700 -0.264 0.000 0.898 465 F N 1.359 121.232 119.950 -0.128 0.000 2.588 465 F HA 0.681 5.208 4.527 0.001 0.000 0.318 465 F C -0.369 175.408 175.800 -0.039 0.000 1.155 465 F CA 0.157 58.116 58.000 -0.068 0.000 0.967 465 F CB 1.621 40.632 39.000 0.017 0.000 1.236 465 F HN 0.552 nan 8.300 nan 0.000 0.455 466 G N 2.291 110.639 108.800 -0.753 0.000 2.368 466 G HA2 0.506 4.466 3.960 0.001 0.000 0.293 466 G HA3 0.506 4.466 3.960 0.001 0.000 0.293 466 G C -1.471 173.178 174.900 -0.418 0.000 1.467 466 G CA -0.166 44.638 45.100 -0.494 0.000 0.804 466 G HN 1.027 nan 8.290 nan 0.000 0.535 467 G N -1.623 107.055 108.800 -0.202 0.000 2.601 467 G HA2 0.674 4.635 3.960 0.001 0.000 0.317 467 G HA3 0.674 4.635 3.960 0.001 0.000 0.317 467 G C -0.908 174.111 174.900 0.197 0.000 1.246 467 G CA -0.798 44.260 45.100 -0.070 0.000 1.012 467 G HN 0.533 nan 8.290 nan 0.000 0.494 476 E N 0.898 121.114 120.200 0.027 0.000 2.238 476 E HA 0.715 5.065 4.350 0.001 0.000 0.267 476 E C -0.658 175.908 176.600 -0.056 0.000 0.887 476 E CA -0.579 55.829 56.400 0.013 0.000 0.769 476 E CB 1.200 30.920 29.700 0.032 0.000 1.187 476 E HN 0.486 nan 8.360 nan 0.000 0.416 477 L N 1.447 122.658 121.223 -0.019 0.000 0.586 477 L HA -0.178 4.162 4.340 0.001 0.000 0.356 477 L C 0.681 177.663 176.870 0.187 0.000 0.958 477 L CA 0.593 55.461 54.840 0.047 0.000 1.223 477 L CB -1.357 40.540 42.059 -0.270 0.000 0.019 477 L HN 1.003 nan 8.230 nan 0.000 0.091 478 G N 0.084 108.992 108.800 0.180 0.000 2.697 478 G HA2 -0.296 3.664 3.960 0.001 0.000 0.240 478 G HA3 -0.296 3.664 3.960 0.001 0.000 0.240 478 G C 0.401 175.487 174.900 0.310 0.000 1.346 478 G CA 0.998 46.285 45.100 0.312 0.000 0.887 478 G HN 1.186 nan 8.290 nan 0.000 0.569 479 E N -1.032 119.295 120.200 0.213 0.000 2.150 479 E HA -0.108 4.242 4.350 0.001 0.000 0.193 479 E C 2.180 178.583 176.600 -0.328 0.000 0.985 479 E CA 1.744 57.945 56.400 -0.332 0.000 0.814 479 E CB -0.172 29.384 29.700 -0.239 0.000 0.752 479 E HN 0.630 nan 8.360 nan 0.000 0.466 480 Y N 0.002 120.264 120.300 -0.064 0.000 2.256 480 Y HA -0.123 4.427 4.550 0.000 0.000 0.288 480 Y C 2.449 178.306 175.900 -0.071 0.000 1.155 480 Y CA 1.182 59.251 58.100 -0.052 0.000 1.203 480 Y CB -0.748 37.706 38.460 -0.010 0.000 0.980 480 Y HN 0.180 nan 8.280 nan 0.000 0.530 481 G N -0.187 108.687 108.800 0.123 0.000 2.470 481 G HA2 -0.180 3.781 3.960 0.001 0.000 0.220 481 G HA3 -0.180 3.781 3.960 0.001 0.000 0.220 481 G C 1.552 176.461 174.900 0.015 0.000 1.121 481 G CA 0.769 45.928 45.100 0.098 0.000 0.766 481 G HN 0.390 nan 8.290 nan 0.000 0.553 482 L N -0.437 120.654 121.223 -0.219 0.000 2.156 482 L HA -0.047 4.293 4.340 0.001 0.000 0.208 482 L C 3.034 179.721 176.870 -0.305 0.000 1.095 482 L CA 0.690 55.259 54.840 -0.452 0.000 0.770 482 L CB -0.422 40.883 42.059 -1.256 0.000 0.914 482 L HN 0.274 nan 8.230 nan 0.000 0.439 483 Q N 0.298 119.984 119.800 -0.191 0.000 2.096 483 Q HA -0.204 4.136 4.340 0.001 0.000 0.204 483 Q C 2.346 178.295 176.000 -0.084 0.000 0.982 483 Q CA 1.786 57.549 55.803 -0.066 0.000 0.850 483 Q CB -0.300 28.425 28.738 -0.021 0.000 0.901 483 Q HN 0.553 nan 8.270 nan 0.000 0.422 484 A N -0.500 122.246 122.820 -0.123 0.000 2.168 484 A HA -0.104 4.217 4.320 0.001 0.000 0.215 484 A C 0.855 178.173 177.584 -0.443 0.000 1.152 484 A CA 0.774 52.652 52.037 -0.265 0.000 0.716 484 A CB -0.230 18.576 19.000 -0.325 0.000 0.794 484 A HN 0.415 nan 8.150 nan 0.000 0.465 485 Y N 0.229 120.480 120.300 -0.081 0.000 2.555 485 Y HA 0.181 4.731 4.550 0.001 0.000 0.259 485 Y C 0.787 176.674 175.900 -0.023 0.000 1.179 485 Y CA 0.352 58.415 58.100 -0.062 0.000 1.230 485 Y CB 0.549 38.957 38.460 -0.088 0.000 1.146 485 Y HN 0.301 nan 8.280 nan 0.000 0.526 486 T N -2.538 112.052 114.554 0.059 0.000 2.906 486 T HA 0.554 4.905 4.350 0.001 0.000 0.295 486 T C -0.867 173.850 174.700 0.027 0.000 1.061 486 T CA -1.119 61.031 62.100 0.084 0.000 1.000 486 T CB 2.782 71.726 68.868 0.127 0.000 1.103 486 T HN -0.112 nan 8.240 nan 0.000 0.486 487 K N 1.257 121.694 120.400 0.062 0.000 2.207 487 K HA 0.651 4.971 4.320 0.001 0.000 0.255 487 K C -1.139 175.505 176.600 0.073 0.000 0.941 487 K CA -0.939 55.376 56.287 0.046 0.000 0.825 487 K CB 2.331 34.872 32.500 0.068 0.000 1.119 487 K HN 0.468 nan 8.250 nan 0.000 0.430 488 V N 3.699 123.646 119.914 0.056 0.000 2.370 488 V HA 0.238 4.358 4.120 0.001 0.000 0.279 488 V C -0.090 176.041 176.094 0.062 0.000 1.029 488 V CA -0.607 61.760 62.300 0.110 0.000 0.870 488 V CB 1.084 32.960 31.823 0.089 0.000 0.984 488 V HN 0.631 nan 8.190 nan 0.000 0.451 489 K N 3.326 123.761 120.400 0.059 0.000 2.206 489 K HA 0.547 4.867 4.320 0.001 0.000 0.264 489 K C -0.568 175.991 176.600 -0.068 0.000 0.967 489 K CA -0.341 55.943 56.287 -0.005 0.000 0.844 489 K CB 1.425 33.926 32.500 0.002 0.000 1.099 489 K HN 0.679 nan 8.250 nan 0.000 0.441 490 T N 3.000 117.482 114.554 -0.121 0.000 2.795 490 T HA 0.322 4.672 4.350 0.001 0.000 0.282 490 T C -0.820 173.685 174.700 -0.326 0.000 0.980 490 T CA -0.585 61.386 62.100 -0.215 0.000 1.012 490 T CB 1.295 70.066 68.868 -0.162 0.000 0.936 490 T HN 0.305 nan 8.240 nan 0.000 0.457 491 V N 3.741 123.291 119.914 -0.607 0.000 2.448 491 V HA 0.515 4.635 4.120 0.001 0.000 0.295 491 V C 0.045 175.739 176.094 -0.667 0.000 1.025 491 V CA -0.686 61.200 62.300 -0.689 0.000 0.859 491 V CB 1.905 33.100 31.823 -1.046 0.000 0.988 491 V HN 0.962 nan 8.190 nan 0.000 0.431 492 T N 4.474 118.814 114.554 -0.357 0.000 2.833 492 T HA 0.525 4.875 4.350 0.001 0.000 0.297 492 T C -0.468 174.201 174.700 -0.051 0.000 1.015 492 T CA -0.333 61.636 62.100 -0.219 0.000 0.963 492 T CB 1.400 70.137 68.868 -0.219 0.000 0.955 492 T HN 0.332 nan 8.240 nan 0.000 0.449 493 V N 4.116 124.071 119.914 0.068 0.000 2.398 493 V HA 0.432 4.552 4.120 0.001 0.000 0.286 493 V C 0.469 176.756 176.094 0.322 0.000 1.026 493 V CA -1.133 61.281 62.300 0.190 0.000 0.868 493 V CB 1.627 33.585 31.823 0.225 0.000 0.982 493 V HN 0.740 nan 8.190 nan 0.000 0.443 494 K N 4.339 124.909 120.400 0.283 0.000 2.416 494 K HA 0.408 4.728 4.320 0.001 0.000 0.283 494 K C -0.492 176.118 176.600 0.017 0.000 1.037 494 K CA -0.161 56.193 56.287 0.111 0.000 0.995 494 K CB 0.834 33.385 32.500 0.086 0.000 0.938 494 K HN 0.666 nan 8.250 nan 0.000 0.475 495 V N 1.924 121.783 119.914 -0.091 0.000 3.001 495 V HA 0.406 4.526 4.120 0.001 0.000 0.314 495 V C -2.096 173.938 176.094 -0.100 0.000 1.099 495 V CA -1.979 60.296 62.300 -0.042 0.000 0.989 495 V CB 1.219 33.053 31.823 0.019 0.000 1.040 495 V HN 0.669 nan 8.190 nan 0.000 0.434 496 P HA -0.116 nan 4.420 nan 0.000 0.208 496 P C -0.023 177.229 177.300 -0.080 0.000 1.180 496 P CA 1.393 64.453 63.100 -0.066 0.000 0.935 496 P CB 0.115 31.789 31.700 -0.044 0.000 0.785 497 Q N -0.982 118.778 119.800 -0.067 0.000 2.406 497 Q HA 0.165 4.505 4.340 0.001 0.000 0.244 497 Q C -0.963 175.006 176.000 -0.052 0.000 0.884 497 Q CA -0.672 55.093 55.803 -0.064 0.000 0.813 497 Q CB 1.008 29.716 28.738 -0.049 0.000 1.368 497 Q HN -0.109 nan 8.270 nan 0.000 0.439 498 K N 3.657 124.026 120.400 -0.051 0.000 2.401 498 K HA 0.201 4.521 4.320 0.001 0.000 0.278 498 K C -0.910 175.679 176.600 -0.018 0.000 1.018 498 K CA 0.288 56.560 56.287 -0.026 0.000 0.981 498 K CB 0.581 33.079 32.500 -0.003 0.000 0.933 498 K HN 0.610 nan 8.250 nan 0.000 0.477 499 N N 1.400 120.090 118.700 -0.017 0.000 2.262 499 N HA 0.103 4.843 4.740 0.001 0.000 0.295 499 N C -0.773 174.731 175.510 -0.010 0.000 1.161 499 N CA -0.543 52.498 53.050 -0.015 0.000 0.767 499 N CB 1.973 40.446 38.487 -0.023 0.000 1.499 499 N HN 0.746 nan 8.380 nan 0.000 0.476 500 S N 0.000 115.697 115.700 -0.005 0.000 2.498 500 S HA 0.000 4.470 4.470 0.001 0.000 0.327 500 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 500 S CB 0.000 63.200 63.200 0.001 0.000 0.593 500 S HN 0.000 nan 8.310 nan 0.000 0.517