REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1cw3_1_G DATA FIRST_RESID 7 DATA SEQUENCE AVPAPNQQPE VFCNQIFINN EWHDAVSRKT FPTVNPSTGE VICQVAEGDK DATA SEQUENCE EDVDKAVKAA RAAFQLGSPW RRMDASHRGR LLNRLADLIE RDRTYLAALE DATA SEQUENCE TLDNGKPYVI SYLVDLDMVL KCLRYYAGWA DKYHGKTIPI DGDFFSYTRH DATA SEQUENCE EPVGVCGQII PWNFPLLMQA WKLGPALATG NVVVMKVAEQ TPLTALYVAN DATA SEQUENCE LIKEAGFPPG VVNIVPGFGP TAGAAIASHE DVDKVAFTGS TEIGRVIQVA DATA SEQUENCE AGSSNLKRVT LELGGKSPNI IMSDADMDWA VEQAHFALFF NQGQCCCAGS DATA SEQUENCE RTFVQEDIYD EFVERSVARA KSRVVGNPFD SKTEQGPQVD ETQFKKILGY DATA SEQUENCE INTGKQEGAK LLCGGGIAAD RGYFIQPTVF GDVQDGMTIA KEEIFGPVMQ DATA SEQUENCE ILKFKTIEEV VGRANNSTYG LAAAVFTKDL DKANYLSQAL QAGTVWVNCY DATA SEQUENCE DVFGAQSPFG GYKMSGSGRE LGEYGLQAYT EVKTVTVKVP QKNS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.603 177.584 0.032 0.000 1.274 7 A CA 0.000 52.082 52.037 0.075 0.000 0.836 7 A CB 0.000 19.031 19.000 0.052 0.000 0.831 8 V N 3.724 123.613 119.914 -0.042 0.000 2.397 8 V HA 0.340 4.459 4.120 -0.002 0.000 0.262 8 V C -1.677 174.300 176.094 -0.195 0.000 1.047 8 V CA -0.711 61.434 62.300 -0.258 0.000 1.003 8 V CB 0.012 31.746 31.823 -0.148 0.000 1.037 8 V HN 0.772 nan 8.190 nan 0.000 0.480 9 P HA 0.291 nan 4.420 nan 0.000 0.272 9 P C -0.134 177.160 177.300 -0.011 0.000 1.230 9 P CA -0.292 62.751 63.100 -0.095 0.000 0.788 9 P CB 0.589 32.254 31.700 -0.059 0.000 0.949 10 A N 3.678 126.490 122.820 -0.013 0.000 2.524 10 A HA 0.336 4.655 4.320 -0.002 0.000 0.250 10 A C -1.678 175.824 177.584 -0.136 0.000 1.078 10 A CA -0.742 51.264 52.037 -0.052 0.000 0.761 10 A CB -1.156 17.810 19.000 -0.056 0.000 1.012 10 A HN 0.451 nan 8.150 nan 0.000 0.500 11 P HA 0.121 nan 4.420 nan 0.000 0.277 11 P C -0.835 176.215 177.300 -0.417 0.000 1.240 11 P CA -0.648 62.080 63.100 -0.620 0.000 0.798 11 P CB 0.775 31.673 31.700 -1.337 0.000 0.979 12 N N 1.907 120.414 118.700 -0.321 0.000 2.521 12 N HA 0.032 4.771 4.740 -0.002 0.000 0.236 12 N C 0.818 176.029 175.510 -0.499 0.000 1.067 12 N CA 0.030 52.915 53.050 -0.274 0.000 0.939 12 N CB 0.308 38.738 38.487 -0.095 0.000 1.201 12 N HN 0.252 nan 8.380 nan 0.000 0.511 13 Q N 1.687 121.050 119.800 -0.728 0.000 2.561 13 Q HA -0.080 4.259 4.340 -0.002 0.000 0.217 13 Q C -0.245 175.371 176.000 -0.639 0.000 0.980 13 Q CA 0.938 56.009 55.803 -1.220 0.000 0.927 13 Q CB 0.153 28.320 28.738 -0.952 0.000 0.980 13 Q HN 0.622 nan 8.270 nan 0.000 0.525 14 Q N 0.579 120.174 119.800 -0.341 0.000 3.557 14 Q HA 0.206 4.545 4.340 -0.002 0.000 0.264 14 Q C -2.485 173.450 176.000 -0.107 0.000 0.850 14 Q CA -1.284 54.417 55.803 -0.169 0.000 0.833 14 Q CB 1.420 30.073 28.738 -0.141 0.000 1.505 14 Q HN 0.100 nan 8.270 nan 0.000 0.402 15 P HA -0.031 nan 4.420 nan 0.000 0.271 15 P C -0.345 176.939 177.300 -0.026 0.000 1.218 15 P CA 0.021 63.145 63.100 0.040 0.000 0.780 15 P CB 1.158 32.918 31.700 0.100 0.000 0.901 16 E N 0.827 120.968 120.200 -0.099 0.000 2.366 16 E HA 0.250 4.599 4.350 -0.002 0.000 0.266 16 E C -0.692 175.596 176.600 -0.519 0.000 1.051 16 E CA -0.731 55.451 56.400 -0.363 0.000 0.884 16 E CB 0.891 30.260 29.700 -0.551 0.000 1.006 16 E HN 0.162 nan 8.360 nan 0.000 0.417 17 V N 5.146 124.766 119.914 -0.489 0.000 2.394 17 V HA 0.138 4.256 4.120 -0.002 0.000 0.282 17 V C -0.015 175.791 176.094 -0.481 0.000 1.031 17 V CA -0.077 62.008 62.300 -0.358 0.000 0.881 17 V CB 0.915 32.627 31.823 -0.186 0.000 0.982 17 V HN 0.698 nan 8.190 nan 0.000 0.451 18 F N 1.655 121.613 119.950 0.014 0.000 2.678 18 F HA 0.231 4.757 4.527 -0.002 0.000 0.291 18 F C 0.931 176.616 175.800 -0.191 0.000 1.123 18 F CA -0.068 57.909 58.000 -0.039 0.000 1.395 18 F CB 0.400 39.433 39.000 0.054 0.000 1.121 18 F HN 0.400 nan 8.300 nan 0.000 0.592 19 C N 1.904 121.167 119.300 -0.060 0.000 2.364 19 C HA 0.462 4.921 4.460 -0.002 0.000 0.324 19 C C 0.166 174.951 174.990 -0.342 0.000 1.234 19 C CA -0.911 57.814 59.018 -0.489 0.000 1.417 19 C CB 0.563 27.994 27.740 -0.515 0.000 2.101 19 C HN 0.527 nan 8.230 nan 0.000 0.466 20 N N 0.976 119.440 118.700 -0.394 0.000 2.361 20 N HA 0.079 4.818 4.740 -0.002 0.000 0.253 20 N C -0.501 174.940 175.510 -0.115 0.000 1.413 20 N CA -0.267 52.663 53.050 -0.200 0.000 0.821 20 N CB 0.010 38.388 38.487 -0.181 0.000 1.380 20 N HN 0.812 nan 8.380 nan 0.000 0.493 21 Q N -0.121 119.654 119.800 -0.042 0.000 3.105 21 Q HA 0.593 4.932 4.340 -0.002 0.000 0.280 21 Q C -0.532 175.764 176.000 0.494 0.000 1.042 21 Q CA -0.969 54.972 55.803 0.230 0.000 0.857 21 Q CB 1.842 30.756 28.738 0.294 0.000 1.468 21 Q HN 0.128 nan 8.270 nan 0.000 0.494 22 I N 1.194 122.032 120.570 0.448 0.000 2.353 22 I HA 0.218 4.387 4.170 -0.002 0.000 0.293 22 I C -0.885 175.377 176.117 0.243 0.000 0.992 22 I CA -0.313 61.197 61.300 0.350 0.000 1.268 22 I CB 0.631 38.786 38.000 0.258 0.000 1.387 22 I HN 0.380 nan 8.210 nan 0.000 0.478 23 F N 8.123 128.009 119.950 -0.107 0.000 2.334 23 F HA 0.594 5.120 4.527 -0.002 0.000 0.367 23 F C -0.480 175.139 175.800 -0.301 0.000 1.115 23 F CA -0.331 57.357 58.000 -0.520 0.000 1.116 23 F CB 0.367 38.964 39.000 -0.671 0.000 1.230 23 F HN 0.190 nan 8.300 nan 0.000 0.484 24 I N 5.460 125.640 120.570 -0.651 0.000 2.569 24 I HA 0.207 4.376 4.170 -0.002 0.000 0.290 24 I C -0.437 175.389 176.117 -0.485 0.000 1.088 24 I CA -1.066 60.020 61.300 -0.356 0.000 1.047 24 I CB 1.838 39.862 38.000 0.039 0.000 1.237 24 I HN 0.462 nan 8.210 nan 0.000 0.421 25 N N 4.922 123.392 118.700 -0.384 0.000 2.714 25 N HA -0.247 4.492 4.740 -0.002 0.000 0.252 25 N C 0.079 175.299 175.510 -0.483 0.000 1.014 25 N CA 1.256 54.120 53.050 -0.310 0.000 0.735 25 N CB -1.043 37.362 38.487 -0.138 0.000 0.924 25 N HN 0.930 nan 8.380 nan 0.000 0.540 26 N N -1.631 116.548 118.700 -0.870 0.000 2.708 26 N HA -0.253 4.486 4.740 -0.002 0.000 0.251 26 N C -0.862 174.118 175.510 -0.884 0.000 1.123 26 N CA 1.278 53.776 53.050 -0.920 0.000 0.739 26 N CB -0.363 37.954 38.487 -0.283 0.000 1.113 26 N HN 0.630 nan 8.380 nan 0.000 0.561 27 E N -0.888 118.674 120.200 -1.064 0.000 2.312 27 E HA 0.375 4.724 4.350 -0.002 0.000 0.267 27 E C -0.967 174.954 176.600 -1.131 0.000 0.894 27 E CA -0.712 55.209 56.400 -0.797 0.000 0.773 27 E CB 1.125 30.569 29.700 -0.426 0.000 1.241 27 E HN 0.127 nan 8.360 nan 0.000 0.432 28 W N 1.718 122.749 121.300 -0.448 0.000 2.365 28 W HA 0.293 4.952 4.660 -0.002 0.000 0.316 28 W C 0.111 176.417 176.519 -0.355 0.000 1.164 28 W CA -0.238 56.926 57.345 -0.302 0.000 1.204 28 W CB 0.847 30.285 29.460 -0.037 0.000 1.213 28 W HN 0.357 nan 8.180 nan 0.000 0.539 29 H N 1.331 120.568 119.070 0.278 0.000 2.851 29 H HA 0.245 4.800 4.556 -0.002 0.000 0.372 29 H C -0.644 174.787 175.328 0.170 0.000 1.158 29 H CA -1.017 55.128 56.048 0.163 0.000 1.159 29 H CB 1.428 31.238 29.762 0.080 0.000 1.757 29 H HN 0.260 nan 8.280 nan 0.000 0.546 30 D N 0.427 120.980 120.400 0.255 0.000 2.354 30 D HA 0.366 5.005 4.640 -0.002 0.000 0.247 30 D C 0.415 176.812 176.300 0.162 0.000 1.138 30 D CA -0.386 53.716 54.000 0.170 0.000 0.958 30 D CB 1.204 42.074 40.800 0.118 0.000 1.144 30 D HN 0.634 nan 8.370 nan 0.000 0.458 31 A N 0.707 123.610 122.820 0.138 0.000 2.445 31 A HA 0.128 4.447 4.320 -0.002 0.000 0.242 31 A C 1.571 179.213 177.584 0.098 0.000 1.075 31 A CA -0.469 51.646 52.037 0.130 0.000 0.777 31 A CB 0.336 19.419 19.000 0.140 0.000 1.013 31 A HN 0.419 nan 8.150 nan 0.000 0.493 32 V N 2.274 122.237 119.914 0.081 0.000 2.380 32 V HA -0.277 3.842 4.120 -0.002 0.000 0.251 32 V C 2.646 178.774 176.094 0.056 0.000 1.063 32 V CA 2.828 65.161 62.300 0.055 0.000 1.055 32 V CB -0.905 30.945 31.823 0.045 0.000 0.657 32 V HN 1.109 nan 8.190 nan 0.000 0.455 33 S N -1.266 114.476 115.700 0.069 0.000 2.527 33 S HA -0.061 4.408 4.470 -0.002 0.000 0.222 33 S C 1.230 175.871 174.600 0.068 0.000 0.985 33 S CA 0.188 58.428 58.200 0.066 0.000 0.921 33 S CB -0.034 63.213 63.200 0.078 0.000 0.772 33 S HN 0.527 nan 8.310 nan 0.000 0.529 34 R N -0.124 120.421 120.500 0.074 0.000 3.954 34 R HA -0.102 4.237 4.340 -0.002 0.000 0.422 34 R C -0.661 175.684 176.300 0.075 0.000 1.091 34 R CA 1.081 57.223 56.100 0.070 0.000 1.168 34 R CB -2.380 27.952 30.300 0.054 0.000 1.752 34 R HN 0.573 nan 8.270 nan 0.000 0.547 35 K N 1.369 121.827 120.400 0.096 0.000 2.202 35 K HA 0.306 4.624 4.320 -0.002 0.000 0.264 35 K C 0.814 177.494 176.600 0.134 0.000 1.010 35 K CA 0.615 56.972 56.287 0.118 0.000 0.940 35 K CB 0.825 33.411 32.500 0.144 0.000 0.983 35 K HN 0.273 nan 8.250 nan 0.000 0.475 36 T N -1.029 113.603 114.554 0.129 0.000 2.896 36 T HA 0.676 5.024 4.350 -0.002 0.000 0.297 36 T C -0.889 173.911 174.700 0.166 0.000 1.108 36 T CA -1.043 61.099 62.100 0.070 0.000 1.004 36 T CB 0.753 69.597 68.868 -0.039 0.000 1.159 36 T HN 0.458 nan 8.240 nan 0.000 0.499 37 F N -0.669 119.327 119.950 0.077 0.000 2.576 37 F HA 0.865 5.391 4.527 -0.002 0.000 0.313 37 F C -3.092 172.735 175.800 0.045 0.000 1.078 37 F CA -2.967 55.096 58.000 0.105 0.000 0.921 37 F CB 1.442 40.537 39.000 0.159 0.000 1.232 37 F HN 0.420 nan 8.300 nan 0.000 0.459 38 P HA 0.176 nan 4.420 nan 0.000 0.282 38 P C -0.905 176.475 177.300 0.133 0.000 1.249 38 P CA -0.147 62.988 63.100 0.059 0.000 0.806 38 P CB 1.926 33.674 31.700 0.079 0.000 0.984 39 T N 1.888 116.460 114.554 0.030 0.000 2.770 39 T HA 0.388 4.737 4.350 -0.002 0.000 0.283 39 T C -0.453 174.263 174.700 0.028 0.000 0.988 39 T CA -0.498 61.638 62.100 0.061 0.000 0.957 39 T CB 0.209 69.092 68.868 0.025 0.000 0.930 39 T HN 0.072 nan 8.240 nan 0.000 0.443 40 V N 5.560 125.497 119.914 0.037 0.000 2.716 40 V HA 0.414 4.533 4.120 -0.002 0.000 0.304 40 V C 0.634 176.733 176.094 0.009 0.000 1.053 40 V CA -1.038 61.279 62.300 0.029 0.000 0.984 40 V CB 1.578 33.439 31.823 0.063 0.000 1.021 40 V HN 0.938 nan 8.190 nan 0.000 0.467 41 N N 4.634 123.331 118.700 -0.006 0.000 2.437 41 N HA 0.248 4.986 4.740 -0.002 0.000 0.243 41 N C -1.545 173.928 175.510 -0.063 0.000 1.041 41 N CA -1.489 51.544 53.050 -0.028 0.000 0.940 41 N CB 1.354 39.829 38.487 -0.019 0.000 1.133 41 N HN 0.418 nan 8.380 nan 0.000 0.506 42 P HA -0.081 nan 4.420 nan 0.000 0.228 42 P C 0.376 177.438 177.300 -0.397 0.000 1.151 42 P CA 0.940 63.974 63.100 -0.110 0.000 0.770 42 P CB 0.350 32.026 31.700 -0.041 0.000 0.786 43 S N -0.711 114.842 115.700 -0.245 0.000 2.470 43 S HA -0.020 4.449 4.470 -0.002 0.000 0.225 43 S C 1.756 176.330 174.600 -0.043 0.000 1.006 43 S CA 1.582 59.710 58.200 -0.121 0.000 0.934 43 S CB -0.539 62.701 63.200 0.067 0.000 0.778 43 S HN 0.437 nan 8.310 nan 0.000 0.517 44 T N -3.192 111.282 114.554 -0.134 0.000 2.958 44 T HA 0.460 4.809 4.350 -0.002 0.000 0.256 44 T C 1.512 176.093 174.700 -0.198 0.000 0.983 44 T CA 0.729 62.760 62.100 -0.115 0.000 0.924 44 T CB 0.306 69.143 68.868 -0.052 0.000 1.136 44 T HN 0.467 nan 8.240 nan 0.000 0.506 45 G N 1.114 109.748 108.800 -0.278 0.000 2.184 45 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.264 45 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.264 45 G C -0.142 174.719 174.900 -0.066 0.000 0.975 45 G CA 0.364 45.323 45.100 -0.235 0.000 0.642 45 G HN 0.700 nan 8.290 nan 0.000 0.536 46 E N -0.473 119.691 120.200 -0.059 0.000 2.283 46 E HA 0.577 4.926 4.350 -0.002 0.000 0.271 46 E C 0.651 177.244 176.600 -0.012 0.000 1.031 46 E CA -0.485 55.898 56.400 -0.028 0.000 0.868 46 E CB 1.427 31.108 29.700 -0.032 0.000 1.094 46 E HN 0.192 nan 8.360 nan 0.000 0.401 47 V N 5.083 124.994 119.914 -0.005 0.000 2.572 47 V HA 0.015 4.134 4.120 -0.002 0.000 0.291 47 V C 1.324 177.406 176.094 -0.020 0.000 1.039 47 V CA 0.399 62.697 62.300 -0.004 0.000 1.055 47 V CB 0.666 32.490 31.823 0.000 0.000 0.969 47 V HN 0.692 nan 8.190 nan 0.000 0.482 48 I N 3.655 124.210 120.570 -0.025 0.000 2.270 48 I HA 0.050 4.219 4.170 -0.002 0.000 0.239 48 I C 1.019 177.102 176.117 -0.057 0.000 1.080 48 I CA 1.323 62.600 61.300 -0.039 0.000 1.383 48 I CB 0.188 38.165 38.000 -0.038 0.000 1.097 48 I HN 0.869 nan 8.210 nan 0.000 0.420 49 C N -1.763 117.497 119.300 -0.067 0.000 3.253 49 C HA 0.588 5.047 4.460 -0.002 0.000 0.362 49 C C -1.081 173.841 174.990 -0.114 0.000 1.487 49 C CA -0.971 57.994 59.018 -0.089 0.000 1.179 49 C CB 1.187 28.863 27.740 -0.108 0.000 1.660 49 C HN 0.247 nan 8.230 nan 0.000 0.438 50 Q N 0.400 120.119 119.800 -0.135 0.000 2.282 50 Q HA 0.814 5.153 4.340 -0.002 0.000 0.260 50 Q C -0.876 174.956 176.000 -0.279 0.000 0.964 50 Q CA -0.303 55.389 55.803 -0.186 0.000 0.880 50 Q CB 1.821 30.489 28.738 -0.116 0.000 1.286 50 Q HN 0.770 nan 8.270 nan 0.000 0.445 51 V N 1.917 121.520 119.914 -0.518 0.000 2.680 51 V HA 0.750 4.869 4.120 -0.002 0.000 0.309 51 V C -0.523 175.245 176.094 -0.544 0.000 1.052 51 V CA -1.247 60.703 62.300 -0.583 0.000 0.908 51 V CB 1.837 33.188 31.823 -0.787 0.000 1.001 51 V HN 0.941 nan 8.190 nan 0.000 0.431 52 A N 2.516 125.220 122.820 -0.195 0.000 2.548 52 A HA 0.191 4.510 4.320 -0.002 0.000 0.247 52 A C 0.401 178.074 177.584 0.149 0.000 1.067 52 A CA 0.209 52.248 52.037 0.003 0.000 0.757 52 A CB -0.170 18.890 19.000 0.101 0.000 0.996 52 A HN 0.913 nan 8.150 nan 0.000 0.504 53 E N 3.123 123.484 120.200 0.269 0.000 1.936 53 E HA 0.362 4.711 4.350 -0.002 0.000 0.267 53 E C 0.662 177.430 176.600 0.280 0.000 1.076 53 E CA -0.268 56.403 56.400 0.451 0.000 0.870 53 E CB 0.151 30.162 29.700 0.517 0.000 1.093 53 E HN 0.789 nan 8.360 nan 0.000 0.411 54 G N 3.386 112.332 108.800 0.243 0.000 2.483 54 G HA2 0.094 4.053 3.960 -0.002 0.000 0.248 54 G HA3 0.094 4.053 3.960 -0.002 0.000 0.248 54 G C -0.375 174.621 174.900 0.160 0.000 1.248 54 G CA -0.237 44.971 45.100 0.180 0.000 0.838 54 G HN 0.576 nan 8.290 nan 0.000 0.566 55 D N -0.602 119.879 120.400 0.134 0.000 2.798 55 D HA 0.196 4.835 4.640 -0.002 0.000 0.308 55 D C 1.326 177.685 176.300 0.097 0.000 1.187 55 D CA -0.806 53.264 54.000 0.117 0.000 1.033 55 D CB 1.553 42.418 40.800 0.109 0.000 1.445 55 D HN 0.280 nan 8.370 nan 0.000 0.550 56 K N 0.318 120.765 120.400 0.079 0.000 2.059 56 K HA -0.207 4.112 4.320 -0.002 0.000 0.212 56 K C 1.478 178.120 176.600 0.071 0.000 1.050 56 K CA 1.811 58.138 56.287 0.067 0.000 0.927 56 K CB 0.036 32.558 32.500 0.036 0.000 0.714 56 K HN 0.339 nan 8.250 nan 0.000 0.447 57 E N 0.207 120.444 120.200 0.061 0.000 2.118 57 E HA -0.194 4.155 4.350 -0.002 0.000 0.195 57 E C 1.742 178.383 176.600 0.068 0.000 0.992 57 E CA 1.384 57.817 56.400 0.056 0.000 0.804 57 E CB -0.053 29.674 29.700 0.045 0.000 0.741 57 E HN 0.482 nan 8.360 nan 0.000 0.458 58 D N 0.356 120.805 120.400 0.082 0.000 2.149 58 D HA -0.093 4.545 4.640 -0.002 0.000 0.201 58 D C 2.146 178.503 176.300 0.095 0.000 0.972 58 D CA 0.709 54.763 54.000 0.090 0.000 0.835 58 D CB 0.095 40.962 40.800 0.113 0.000 0.966 58 D HN 0.036 nan 8.370 nan 0.000 0.476 59 V N 2.028 122.007 119.914 0.107 0.000 2.343 59 V HA -0.208 3.910 4.120 -0.002 0.000 0.247 59 V C 1.935 178.112 176.094 0.137 0.000 1.051 59 V CA 1.631 64.002 62.300 0.118 0.000 1.036 59 V CB -0.384 31.525 31.823 0.143 0.000 0.654 59 V HN 0.036 nan 8.190 nan 0.000 0.451 60 D N 0.046 120.546 120.400 0.167 0.000 2.144 60 D HA -0.154 4.485 4.640 -0.002 0.000 0.199 60 D C 2.251 178.624 176.300 0.122 0.000 0.984 60 D CA 1.210 55.341 54.000 0.218 0.000 0.834 60 D CB -0.148 40.736 40.800 0.141 0.000 0.955 60 D HN 0.459 nan 8.370 nan 0.000 0.465 61 K N 0.571 121.015 120.400 0.074 0.000 2.057 61 K HA 0.002 4.321 4.320 -0.002 0.000 0.206 61 K C 2.173 178.789 176.600 0.027 0.000 1.050 61 K CA 1.050 57.359 56.287 0.037 0.000 0.935 61 K CB -0.051 32.460 32.500 0.018 0.000 0.715 61 K HN 0.006 nan 8.250 nan 0.000 0.439 62 A N 1.137 123.978 122.820 0.034 0.000 1.902 62 A HA -0.125 4.194 4.320 -0.002 0.000 0.217 62 A C 2.385 179.953 177.584 -0.026 0.000 1.181 62 A CA 1.429 53.473 52.037 0.011 0.000 0.623 62 A CB -0.711 18.306 19.000 0.027 0.000 0.818 62 A HN 0.070 nan 8.150 nan 0.000 0.443 63 V N -0.070 119.808 119.914 -0.060 0.000 2.407 63 V HA -0.262 3.857 4.120 -0.002 0.000 0.248 63 V C 2.451 178.496 176.094 -0.082 0.000 1.055 63 V CA 2.364 64.567 62.300 -0.160 0.000 1.049 63 V CB -0.648 30.883 31.823 -0.488 0.000 0.662 63 V HN 0.542 nan 8.190 nan 0.000 0.455 64 K N 0.039 120.427 120.400 -0.019 0.000 2.057 64 K HA -0.106 4.213 4.320 -0.002 0.000 0.207 64 K C 2.306 178.912 176.600 0.009 0.000 1.049 64 K CA 1.431 57.725 56.287 0.011 0.000 0.931 64 K CB -0.398 32.120 32.500 0.030 0.000 0.714 64 K HN 0.480 nan 8.250 nan 0.000 0.440 65 A N 1.293 124.112 122.820 -0.003 0.000 1.877 65 A HA -0.128 4.191 4.320 -0.002 0.000 0.216 65 A C 2.352 179.937 177.584 0.002 0.000 1.186 65 A CA 1.896 53.928 52.037 -0.008 0.000 0.620 65 A CB -0.844 18.138 19.000 -0.030 0.000 0.822 65 A HN 0.339 nan 8.150 nan 0.000 0.443 66 A N -0.055 122.759 122.820 -0.009 0.000 1.883 66 A HA -0.194 4.125 4.320 -0.002 0.000 0.217 66 A C 2.209 179.835 177.584 0.069 0.000 1.186 66 A CA 2.208 54.249 52.037 0.007 0.000 0.624 66 A CB -0.513 18.470 19.000 -0.030 0.000 0.822 66 A HN 0.543 nan 8.150 nan 0.000 0.444 67 R N -0.042 120.485 120.500 0.046 0.000 2.105 67 R HA -0.071 4.268 4.340 -0.002 0.000 0.239 67 R C 2.112 178.505 176.300 0.154 0.000 1.135 67 R CA 1.853 58.012 56.100 0.099 0.000 0.967 67 R CB -0.586 29.745 30.300 0.050 0.000 0.861 67 R HN 0.405 nan 8.270 nan 0.000 0.442 68 A N 0.400 123.281 122.820 0.101 0.000 1.902 68 A HA -0.021 4.297 4.320 -0.002 0.000 0.217 68 A C 2.376 180.032 177.584 0.119 0.000 1.181 68 A CA 1.570 53.662 52.037 0.092 0.000 0.623 68 A CB -1.017 18.015 19.000 0.054 0.000 0.818 68 A HN 0.513 nan 8.150 nan 0.000 0.443 69 A N -2.132 120.765 122.820 0.128 0.000 2.121 69 A HA 0.035 4.354 4.320 -0.002 0.000 0.218 69 A C 1.731 179.484 177.584 0.282 0.000 1.154 69 A CA 1.265 53.396 52.037 0.158 0.000 0.679 69 A CB -0.559 18.491 19.000 0.084 0.000 0.795 69 A HN 0.608 nan 8.150 nan 0.000 0.458 70 F N 0.247 120.284 119.950 0.144 0.000 2.765 70 F HA 0.198 4.724 4.527 -0.002 0.000 0.302 70 F C 0.642 176.516 175.800 0.122 0.000 1.111 70 F CA -0.229 57.878 58.000 0.178 0.000 1.359 70 F CB 0.183 39.270 39.000 0.146 0.000 1.097 70 F HN 0.093 nan 8.300 nan 0.000 0.577 71 Q N 1.623 121.481 119.800 0.098 0.000 2.337 71 Q HA 0.062 4.401 4.340 -0.002 0.000 0.270 71 Q C -0.243 175.720 176.000 -0.062 0.000 1.002 71 Q CA -0.275 55.546 55.803 0.029 0.000 0.888 71 Q CB 0.956 29.729 28.738 0.059 0.000 1.222 71 Q HN 0.213 nan 8.270 nan 0.000 0.400 72 L N 1.688 122.865 121.223 -0.076 0.000 2.578 72 L HA 0.094 4.433 4.340 -0.002 0.000 0.279 72 L C 1.273 178.116 176.870 -0.044 0.000 1.227 72 L CA 2.222 57.010 54.840 -0.086 0.000 0.900 72 L CB 0.011 42.039 42.059 -0.051 0.000 1.144 72 L HN 0.936 nan 8.230 nan 0.000 0.496 73 G N 1.925 110.697 108.800 -0.047 0.000 2.176 73 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.253 73 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.253 73 G C 0.303 175.202 174.900 -0.002 0.000 0.979 73 G CA 0.335 45.422 45.100 -0.020 0.000 0.641 73 G HN 1.085 nan 8.290 nan 0.000 0.530 74 S N 0.153 115.855 115.700 0.004 0.000 2.617 74 S HA 0.640 5.109 4.470 -0.002 0.000 0.269 74 S C -0.669 173.976 174.600 0.074 0.000 1.292 74 S CA -0.504 57.725 58.200 0.049 0.000 1.010 74 S CB 2.167 65.415 63.200 0.080 0.000 0.944 74 S HN -0.022 nan 8.310 nan 0.000 0.536 75 P HA -0.142 nan 4.420 nan 0.000 0.216 75 P C 1.228 178.656 177.300 0.213 0.000 1.157 75 P CA 1.331 64.511 63.100 0.133 0.000 0.880 75 P CB -0.105 31.681 31.700 0.143 0.000 0.791 76 W N -0.074 121.247 121.300 0.035 0.000 2.388 76 W HA -0.147 4.512 4.660 -0.002 0.000 0.294 76 W C 1.746 178.277 176.519 0.020 0.000 1.212 76 W CA 0.691 58.071 57.345 0.059 0.000 1.271 76 W CB -0.070 29.449 29.460 0.098 0.000 1.126 76 W HN -0.145 nan 8.180 nan 0.000 0.535 77 R N 0.221 120.706 120.500 -0.025 0.000 2.119 77 R HA -0.010 4.329 4.340 -0.002 0.000 0.222 77 R C 2.094 178.297 176.300 -0.160 0.000 1.088 77 R CA 0.860 56.837 56.100 -0.205 0.000 0.984 77 R CB -0.636 29.529 30.300 -0.225 0.000 0.884 77 R HN 0.291 nan 8.270 nan 0.000 0.447 78 R N -0.168 120.283 120.500 -0.081 0.000 2.200 78 R HA 0.145 4.484 4.340 -0.002 0.000 0.208 78 R C 1.144 177.403 176.300 -0.067 0.000 1.033 78 R CA -0.140 55.923 56.100 -0.063 0.000 1.000 78 R CB -0.050 30.232 30.300 -0.030 0.000 0.906 78 R HN 0.106 nan 8.270 nan 0.000 0.462 79 M N 2.194 121.753 119.600 -0.068 0.000 2.235 79 M HA -0.085 4.394 4.480 -0.002 0.000 0.336 79 M C -0.683 175.570 176.300 -0.078 0.000 1.146 79 M CA 0.576 55.843 55.300 -0.054 0.000 1.018 79 M CB 0.487 33.076 32.600 -0.017 0.000 1.694 79 M HN -0.052 nan 8.290 nan 0.000 0.451 80 D N 3.884 124.268 120.400 -0.027 0.000 2.443 80 D HA 0.107 4.746 4.640 -0.002 0.000 0.239 80 D C 0.776 177.072 176.300 -0.006 0.000 1.136 80 D CA 0.521 54.515 54.000 -0.010 0.000 0.879 80 D CB 1.158 41.969 40.800 0.019 0.000 1.195 80 D HN 0.764 nan 8.370 nan 0.000 0.443 81 A N 2.359 125.168 122.820 -0.019 0.000 1.908 81 A HA -0.217 4.102 4.320 -0.002 0.000 0.218 81 A C 2.110 179.706 177.584 0.019 0.000 1.181 81 A CA 2.169 54.197 52.037 -0.016 0.000 0.627 81 A CB -0.585 18.425 19.000 0.015 0.000 0.818 81 A HN 0.597 nan 8.150 nan 0.000 0.445 82 S N -1.273 114.450 115.700 0.038 0.000 2.419 82 S HA -0.234 4.235 4.470 -0.002 0.000 0.233 82 S C 1.811 176.446 174.600 0.058 0.000 1.016 82 S CA 1.595 59.821 58.200 0.043 0.000 0.974 82 S CB -0.655 62.571 63.200 0.043 0.000 0.786 82 S HN 0.729 nan 8.310 nan 0.000 0.492 83 H N 1.517 120.575 119.070 -0.021 0.000 2.470 83 H HA 0.270 4.825 4.556 -0.002 0.000 0.289 83 H C 2.237 177.559 175.328 -0.010 0.000 1.033 83 H CA 1.149 57.184 56.048 -0.021 0.000 1.331 83 H CB -0.028 29.718 29.762 -0.027 0.000 1.414 83 H HN 0.369 nan 8.280 nan 0.000 0.545 84 R N -0.789 119.703 120.500 -0.014 0.000 2.096 84 R HA -0.051 4.288 4.340 -0.002 0.000 0.235 84 R C 2.468 178.792 176.300 0.039 0.000 1.127 84 R CA 1.021 57.139 56.100 0.031 0.000 0.968 84 R CB -0.367 29.943 30.300 0.018 0.000 0.861 84 R HN 0.376 nan 8.270 nan 0.000 0.440 85 G N 1.224 110.031 108.800 0.012 0.000 2.402 85 G HA2 -0.225 3.733 3.960 -0.002 0.000 0.216 85 G HA3 -0.225 3.733 3.960 -0.002 0.000 0.216 85 G C 1.431 176.312 174.900 -0.033 0.000 1.162 85 G CA 0.181 45.294 45.100 0.022 0.000 0.777 85 G HN 0.110 nan 8.290 nan 0.000 0.539 86 R N 0.227 120.649 120.500 -0.130 0.000 2.073 86 R HA 0.058 4.396 4.340 -0.002 0.000 0.234 86 R C 2.654 178.830 176.300 -0.208 0.000 1.134 86 R CA 0.654 56.645 56.100 -0.182 0.000 0.952 86 R CB -1.177 28.945 30.300 -0.298 0.000 0.850 86 R HN 0.388 nan 8.270 nan 0.000 0.433 87 L N 0.590 121.608 121.223 -0.341 0.000 2.042 87 L HA -0.179 4.160 4.340 -0.002 0.000 0.210 87 L C 2.553 179.403 176.870 -0.032 0.000 1.076 87 L CA 1.150 55.751 54.840 -0.399 0.000 0.749 87 L CB -0.480 41.052 42.059 -0.877 0.000 0.893 87 L HN 0.126 nan 8.230 nan 0.000 0.432 88 L N -0.443 120.879 121.223 0.165 0.000 2.083 88 L HA -0.206 4.133 4.340 -0.002 0.000 0.209 88 L C 2.353 179.322 176.870 0.165 0.000 1.083 88 L CA 0.992 56.007 54.840 0.290 0.000 0.752 88 L CB -0.499 41.717 42.059 0.262 0.000 0.899 88 L HN 0.359 nan 8.230 nan 0.000 0.433 89 N N -0.281 118.470 118.700 0.083 0.000 2.270 89 N HA -0.168 4.571 4.740 -0.002 0.000 0.181 89 N C 1.947 177.489 175.510 0.053 0.000 1.016 89 N CA 0.756 53.840 53.050 0.057 0.000 0.870 89 N CB -0.100 38.401 38.487 0.022 0.000 0.979 89 N HN 0.157 nan 8.380 nan 0.000 0.431 90 R N 1.475 121.996 120.500 0.034 0.000 2.075 90 R HA -0.007 4.332 4.340 -0.002 0.000 0.232 90 R C 2.062 178.410 176.300 0.080 0.000 1.126 90 R CA 0.803 56.922 56.100 0.031 0.000 0.963 90 R CB -1.007 29.280 30.300 -0.022 0.000 0.858 90 R HN 0.157 nan 8.270 nan 0.000 0.435 91 L N 0.366 121.674 121.223 0.143 0.000 2.042 91 L HA -0.005 4.334 4.340 -0.002 0.000 0.210 91 L C 2.096 179.034 176.870 0.113 0.000 1.076 91 L CA 2.323 57.263 54.840 0.167 0.000 0.749 91 L CB -1.091 41.120 42.059 0.253 0.000 0.893 91 L HN 0.261 nan 8.230 nan 0.000 0.432 92 A N -0.815 122.071 122.820 0.109 0.000 1.940 92 A HA -0.233 4.085 4.320 -0.002 0.000 0.219 92 A C 1.996 179.626 177.584 0.077 0.000 1.176 92 A CA 1.977 54.068 52.037 0.090 0.000 0.631 92 A CB -0.841 18.212 19.000 0.088 0.000 0.814 92 A HN 0.570 nan 8.150 nan 0.000 0.446 93 D N -0.013 120.429 120.400 0.070 0.000 2.144 93 D HA -0.076 4.563 4.640 -0.002 0.000 0.200 93 D C 1.953 178.297 176.300 0.073 0.000 0.978 93 D CA 0.948 54.986 54.000 0.063 0.000 0.833 93 D CB -0.304 40.526 40.800 0.051 0.000 0.961 93 D HN 0.477 nan 8.370 nan 0.000 0.470 94 L N 0.425 121.694 121.223 0.077 0.000 2.093 94 L HA -0.081 4.257 4.340 -0.002 0.000 0.208 94 L C 2.517 179.457 176.870 0.118 0.000 1.085 94 L CA 0.622 55.514 54.840 0.086 0.000 0.755 94 L CB -0.251 41.849 42.059 0.069 0.000 0.904 94 L HN -0.005 nan 8.230 nan 0.000 0.435 95 I N -0.106 120.532 120.570 0.112 0.000 2.252 95 I HA -0.282 3.887 4.170 -0.002 0.000 0.245 95 I C 2.604 178.795 176.117 0.124 0.000 1.102 95 I CA 1.373 62.754 61.300 0.134 0.000 1.385 95 I CB -0.200 37.862 38.000 0.103 0.000 1.064 95 I HN 0.328 nan 8.210 nan 0.000 0.414 96 E N 1.238 121.492 120.200 0.090 0.000 2.150 96 E HA -0.262 4.087 4.350 -0.002 0.000 0.193 96 E C 2.373 179.034 176.600 0.102 0.000 0.985 96 E CA 0.900 57.343 56.400 0.072 0.000 0.814 96 E CB -0.001 29.731 29.700 0.054 0.000 0.752 96 E HN 0.257 nan 8.360 nan 0.000 0.466 97 R N 0.312 120.879 120.500 0.113 0.000 2.081 97 R HA -0.121 4.218 4.340 -0.002 0.000 0.235 97 R C 0.345 176.744 176.300 0.164 0.000 1.131 97 R CA 1.749 57.922 56.100 0.122 0.000 0.960 97 R CB 0.066 30.429 30.300 0.106 0.000 0.856 97 R HN 0.131 nan 8.270 nan 0.000 0.436 98 D N -0.093 120.432 120.400 0.208 0.000 2.587 98 D HA 0.026 4.665 4.640 -0.002 0.000 0.233 98 D C 0.985 177.455 176.300 0.283 0.000 1.213 98 D CA -0.028 54.145 54.000 0.289 0.000 0.827 98 D CB 0.266 41.327 40.800 0.435 0.000 1.006 98 D HN 0.238 nan 8.370 nan 0.000 0.490 99 R N 0.325 120.955 120.500 0.217 0.000 2.081 99 R HA -0.112 4.227 4.340 -0.002 0.000 0.235 99 R C 1.360 177.849 176.300 0.315 0.000 1.131 99 R CA 1.402 57.603 56.100 0.168 0.000 0.960 99 R CB 0.061 30.381 30.300 0.033 0.000 0.856 99 R HN -0.008 nan 8.270 nan 0.000 0.436 100 T N 0.037 114.855 114.554 0.440 0.000 2.777 100 T HA -0.177 4.171 4.350 -0.002 0.000 0.266 100 T C 1.338 176.284 174.700 0.411 0.000 1.040 100 T CA 1.422 63.828 62.100 0.511 0.000 1.141 100 T CB -0.478 68.613 68.868 0.371 0.000 0.868 100 T HN 0.367 nan 8.240 nan 0.000 0.444 101 Y N 1.869 122.288 120.300 0.199 0.000 2.114 101 Y HA -0.027 4.522 4.550 -0.002 0.000 0.284 101 Y C 1.985 177.941 175.900 0.093 0.000 1.143 101 Y CA 1.010 59.172 58.100 0.102 0.000 1.135 101 Y CB -0.699 37.769 38.460 0.014 0.000 0.980 101 Y HN 0.101 nan 8.280 nan 0.000 0.499 102 L N -0.187 120.956 121.223 -0.132 0.000 2.131 102 L HA -0.186 4.153 4.340 -0.002 0.000 0.210 102 L C 2.732 179.577 176.870 -0.042 0.000 1.092 102 L CA 1.112 55.840 54.840 -0.187 0.000 0.759 102 L CB -0.850 41.237 42.059 0.045 0.000 0.903 102 L HN 0.369 nan 8.230 nan 0.000 0.435 103 A N -0.229 122.664 122.820 0.122 0.000 1.969 103 A HA -0.110 4.208 4.320 -0.002 0.000 0.218 103 A C 2.486 180.262 177.584 0.320 0.000 1.169 103 A CA 1.576 53.727 52.037 0.191 0.000 0.635 103 A CB -0.523 18.631 19.000 0.258 0.000 0.810 103 A HN 0.398 nan 8.150 nan 0.000 0.445 104 A N -0.607 122.445 122.820 0.386 0.000 1.872 104 A HA 0.069 4.388 4.320 -0.002 0.000 0.214 104 A C 2.073 179.769 177.584 0.187 0.000 1.187 104 A CA 1.524 53.806 52.037 0.409 0.000 0.614 104 A CB -0.589 18.556 19.000 0.241 0.000 0.826 104 A HN 0.582 nan 8.150 nan 0.000 0.442 105 L N 0.003 121.175 121.223 -0.085 0.000 2.083 105 L HA -0.121 4.218 4.340 -0.002 0.000 0.209 105 L C 2.212 179.039 176.870 -0.070 0.000 1.083 105 L CA 2.576 57.317 54.840 -0.164 0.000 0.752 105 L CB -0.563 41.223 42.059 -0.455 0.000 0.899 105 L HN 0.512 nan 8.230 nan 0.000 0.433 106 E N -1.081 119.090 120.200 -0.047 0.000 2.051 106 E HA -0.191 4.158 4.350 -0.002 0.000 0.192 106 E C 2.021 178.594 176.600 -0.045 0.000 0.991 106 E CA 2.044 58.426 56.400 -0.030 0.000 0.799 106 E CB -0.319 29.375 29.700 -0.010 0.000 0.748 106 E HN 0.475 nan 8.360 nan 0.000 0.449 107 T N 0.630 115.154 114.554 -0.050 0.000 2.777 107 T HA -0.109 4.240 4.350 -0.002 0.000 0.266 107 T C 1.730 176.330 174.700 -0.167 0.000 1.040 107 T CA 1.081 63.077 62.100 -0.172 0.000 1.141 107 T CB -0.344 68.306 68.868 -0.363 0.000 0.868 107 T HN 0.126 nan 8.240 nan 0.000 0.444 108 L N 1.256 122.460 121.223 -0.031 0.000 2.042 108 L HA -0.101 4.238 4.340 -0.002 0.000 0.210 108 L C 2.013 178.877 176.870 -0.010 0.000 1.076 108 L CA 1.877 56.749 54.840 0.054 0.000 0.749 108 L CB -0.345 41.789 42.059 0.125 0.000 0.893 108 L HN 0.085 nan 8.230 nan 0.000 0.432 109 D N -1.682 118.702 120.400 -0.026 0.000 2.240 109 D HA -0.130 4.509 4.640 -0.002 0.000 0.206 109 D C 1.874 178.147 176.300 -0.044 0.000 0.963 109 D CA 0.692 54.676 54.000 -0.028 0.000 0.863 109 D CB 0.035 40.826 40.800 -0.016 0.000 0.973 109 D HN 0.417 nan 8.370 nan 0.000 0.501 110 N N -0.735 117.929 118.700 -0.061 0.000 2.432 110 N HA -0.011 4.728 4.740 -0.002 0.000 0.174 110 N C 1.354 176.791 175.510 -0.122 0.000 1.037 110 N CA 1.451 54.456 53.050 -0.074 0.000 0.892 110 N CB 0.864 39.313 38.487 -0.062 0.000 1.049 110 N HN 0.239 nan 8.380 nan 0.000 0.442 111 G N 1.556 110.270 108.800 -0.143 0.000 2.232 111 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.226 111 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.226 111 G C -0.021 174.775 174.900 -0.173 0.000 0.996 111 G CA 0.451 45.444 45.100 -0.177 0.000 0.626 111 G HN 0.678 nan 8.290 nan 0.000 0.509 112 K N 1.150 121.450 120.400 -0.166 0.000 2.380 112 K HA 0.456 4.775 4.320 -0.002 0.000 0.267 112 K C -2.650 173.874 176.600 -0.127 0.000 0.990 112 K CA -1.167 55.029 56.287 -0.152 0.000 0.946 112 K CB 0.432 32.825 32.500 -0.179 0.000 0.937 112 K HN 0.096 nan 8.250 nan 0.000 0.491 113 P HA -0.115 nan 4.420 nan 0.000 0.265 113 P C -0.318 176.977 177.300 -0.009 0.000 1.193 113 P CA -0.035 63.048 63.100 -0.028 0.000 0.765 113 P CB 0.149 31.871 31.700 0.037 0.000 0.823 114 Y N 4.721 124.940 120.300 -0.135 0.000 2.165 114 Y HA -0.266 4.283 4.550 -0.002 0.000 0.286 114 Y C 1.833 177.787 175.900 0.091 0.000 1.155 114 Y CA 1.810 59.886 58.100 -0.039 0.000 1.164 114 Y CB -0.949 37.532 38.460 0.035 0.000 0.978 114 Y HN 0.080 nan 8.280 nan 0.000 0.513 115 V N 0.538 120.432 119.914 -0.034 0.000 2.332 115 V HA -0.346 3.773 4.120 -0.002 0.000 0.248 115 V C 2.369 178.458 176.094 -0.008 0.000 1.055 115 V CA 1.879 64.143 62.300 -0.059 0.000 1.038 115 V CB -0.712 31.152 31.823 0.068 0.000 0.651 115 V HN 0.449 nan 8.190 nan 0.000 0.450 116 I N -0.037 120.558 120.570 0.041 0.000 2.286 116 I HA -0.118 4.051 4.170 -0.002 0.000 0.245 116 I C 2.553 178.713 176.117 0.071 0.000 1.104 116 I CA 1.377 62.742 61.300 0.109 0.000 1.397 116 I CB -1.422 36.677 38.000 0.164 0.000 1.072 116 I HN 0.280 nan 8.210 nan 0.000 0.417 117 S N 0.237 115.937 115.700 0.000 0.000 2.382 117 S HA -0.214 4.255 4.470 -0.002 0.000 0.228 117 S C 1.989 176.573 174.600 -0.027 0.000 1.027 117 S CA 1.255 59.452 58.200 -0.006 0.000 0.991 117 S CB -0.456 62.737 63.200 -0.011 0.000 0.823 117 S HN 0.426 nan 8.310 nan 0.000 0.469 118 Y N 1.833 121.981 120.300 -0.252 0.000 2.114 118 Y HA 0.040 4.589 4.550 -0.002 0.000 0.284 118 Y C 1.973 177.822 175.900 -0.086 0.000 1.119 118 Y CA 1.336 59.298 58.100 -0.229 0.000 1.108 118 Y CB -0.385 37.803 38.460 -0.453 0.000 0.995 118 Y HN 0.094 nan 8.280 nan 0.000 0.491 119 L N -1.274 120.000 121.223 0.085 0.000 2.156 119 L HA -0.136 4.203 4.340 -0.002 0.000 0.208 119 L C 1.878 178.770 176.870 0.037 0.000 1.095 119 L CA 0.770 55.646 54.840 0.061 0.000 0.770 119 L CB -0.438 41.698 42.059 0.128 0.000 0.914 119 L HN 0.167 nan 8.230 nan 0.000 0.439 120 V N -0.869 119.092 119.914 0.078 0.000 2.502 120 V HA -0.085 4.034 4.120 -0.002 0.000 0.234 120 V C 1.729 177.887 176.094 0.106 0.000 1.072 120 V CA 1.176 63.552 62.300 0.126 0.000 1.094 120 V CB -0.428 31.543 31.823 0.247 0.000 0.761 120 V HN 0.212 nan 8.190 nan 0.000 0.489 121 D N 0.749 121.220 120.400 0.119 0.000 2.106 121 D HA -0.195 4.444 4.640 -0.002 0.000 0.191 121 D C 1.983 178.302 176.300 0.032 0.000 0.997 121 D CA 1.510 55.565 54.000 0.093 0.000 0.834 121 D CB -0.259 40.604 40.800 0.105 0.000 0.956 121 D HN 0.211 nan 8.370 nan 0.000 0.448 122 L N 0.092 121.305 121.223 -0.018 0.000 2.201 122 L HA -0.100 4.239 4.340 -0.002 0.000 0.212 122 L C 1.774 178.615 176.870 -0.049 0.000 1.105 122 L CA 1.103 55.915 54.840 -0.047 0.000 0.775 122 L CB -0.168 41.824 42.059 -0.111 0.000 0.913 122 L HN -0.000 nan 8.230 nan 0.000 0.440 123 D N -0.593 119.773 120.400 -0.057 0.000 2.144 123 D HA -0.201 4.438 4.640 -0.002 0.000 0.200 123 D C 2.247 178.562 176.300 0.024 0.000 0.978 123 D CA 1.272 55.255 54.000 -0.029 0.000 0.833 123 D CB 0.110 40.898 40.800 -0.020 0.000 0.961 123 D HN 0.194 nan 8.370 nan 0.000 0.470 124 M N -0.473 119.156 119.600 0.047 0.000 2.319 124 M HA -0.070 4.409 4.480 -0.002 0.000 0.265 124 M C 2.063 178.428 176.300 0.109 0.000 1.068 124 M CA 0.480 55.830 55.300 0.083 0.000 1.118 124 M CB 0.118 32.772 32.600 0.089 0.000 1.395 124 M HN 0.010 nan 8.290 nan 0.000 0.435 125 V N 1.086 121.051 119.914 0.085 0.000 2.270 125 V HA -0.244 3.874 4.120 -0.002 0.000 0.245 125 V C 2.348 178.505 176.094 0.104 0.000 1.043 125 V CA 1.582 63.943 62.300 0.101 0.000 1.014 125 V CB -0.578 31.284 31.823 0.065 0.000 0.645 125 V HN 0.425 nan 8.190 nan 0.000 0.447 126 L N -0.420 120.846 121.223 0.071 0.000 1.989 126 L HA -0.246 4.093 4.340 -0.002 0.000 0.211 126 L C 2.607 179.529 176.870 0.087 0.000 1.071 126 L CA 1.914 56.795 54.840 0.069 0.000 0.749 126 L CB -0.726 41.356 42.059 0.038 0.000 0.890 126 L HN 0.275 nan 8.230 nan 0.000 0.431 127 K N -0.860 119.588 120.400 0.079 0.000 2.152 127 K HA -0.218 4.101 4.320 -0.002 0.000 0.206 127 K C 2.283 178.953 176.600 0.117 0.000 1.048 127 K CA 1.601 57.938 56.287 0.084 0.000 0.933 127 K CB -0.439 32.096 32.500 0.059 0.000 0.721 127 K HN 0.432 nan 8.250 nan 0.000 0.447 128 C N 1.089 120.470 119.300 0.134 0.000 2.489 128 C HA -0.023 4.436 4.460 -0.002 0.000 0.279 128 C C 2.455 177.615 174.990 0.283 0.000 1.266 128 C CA 0.425 59.552 59.018 0.182 0.000 1.707 128 C CB -0.896 26.983 27.740 0.231 0.000 2.059 128 C HN 0.387 nan 8.230 nan 0.000 0.481 129 L N 0.485 121.848 121.223 0.233 0.000 2.017 129 L HA -0.135 4.204 4.340 -0.002 0.000 0.208 129 L C 3.018 180.010 176.870 0.204 0.000 1.073 129 L CA 1.834 56.811 54.840 0.229 0.000 0.745 129 L CB -0.767 41.390 42.059 0.163 0.000 0.894 129 L HN 0.358 nan 8.230 nan 0.000 0.432 130 R N -1.229 119.361 120.500 0.149 0.000 2.115 130 R HA -0.200 4.139 4.340 -0.002 0.000 0.230 130 R C 2.269 178.611 176.300 0.070 0.000 1.111 130 R CA 1.462 57.621 56.100 0.097 0.000 0.976 130 R CB -0.471 29.872 30.300 0.073 0.000 0.870 130 R HN 0.305 nan 8.270 nan 0.000 0.445 131 Y N 0.224 120.514 120.300 -0.017 0.000 2.145 131 Y HA -0.264 4.285 4.550 -0.002 0.000 0.286 131 Y C 1.691 177.523 175.900 -0.113 0.000 1.145 131 Y CA 1.492 59.519 58.100 -0.121 0.000 1.148 131 Y CB -0.404 37.930 38.460 -0.210 0.000 0.981 131 Y HN -0.009 nan 8.280 nan 0.000 0.507 132 Y N -0.328 120.070 120.300 0.164 0.000 2.352 132 Y HA -0.125 4.423 4.550 -0.002 0.000 0.292 132 Y C 2.578 178.519 175.900 0.069 0.000 1.136 132 Y CA 0.618 58.804 58.100 0.144 0.000 1.227 132 Y CB -0.416 38.159 38.460 0.191 0.000 0.991 132 Y HN 0.287 nan 8.280 nan 0.000 0.545 133 A N 0.063 122.980 122.820 0.163 0.000 1.933 133 A HA -0.162 4.156 4.320 -0.002 0.000 0.218 133 A C 2.485 180.077 177.584 0.013 0.000 1.175 133 A CA 1.745 53.843 52.037 0.102 0.000 0.628 133 A CB -1.375 17.666 19.000 0.069 0.000 0.814 133 A HN 0.472 nan 8.150 nan 0.000 0.444 134 G N -2.303 106.425 108.800 -0.119 0.000 2.443 134 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.219 134 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.219 134 G C 1.313 176.042 174.900 -0.284 0.000 1.131 134 G CA 0.678 45.622 45.100 -0.260 0.000 0.775 134 G HN 0.685 nan 8.290 nan 0.000 0.547 135 W N 0.620 121.821 121.300 -0.165 0.000 2.770 135 W HA 0.326 4.985 4.660 -0.002 0.000 0.256 135 W C 2.721 179.230 176.519 -0.016 0.000 1.291 135 W CA 0.124 57.409 57.345 -0.100 0.000 1.396 135 W CB 0.316 29.743 29.460 -0.056 0.000 1.114 135 W HN 0.250 nan 8.180 nan 0.000 0.637 136 A N 1.316 124.270 122.820 0.225 0.000 1.915 136 A HA -0.303 4.016 4.320 -0.002 0.000 0.220 136 A C 1.286 178.947 177.584 0.129 0.000 1.198 136 A CA 2.483 54.614 52.037 0.157 0.000 0.647 136 A CB -0.908 18.154 19.000 0.103 0.000 0.825 136 A HN 0.355 nan 8.150 nan 0.000 0.456 137 D N -2.268 118.188 120.400 0.095 0.000 2.643 137 D HA 0.253 4.892 4.640 -0.002 0.000 0.244 137 D C 0.497 176.843 176.300 0.076 0.000 1.257 137 D CA -0.022 54.026 54.000 0.081 0.000 0.831 137 D CB 0.152 40.984 40.800 0.053 0.000 1.043 137 D HN 0.513 nan 8.370 nan 0.000 0.488 138 K N -0.859 119.594 120.400 0.089 0.000 2.517 138 K HA 0.053 4.372 4.320 -0.002 0.000 0.210 138 K C -0.329 176.160 176.600 -0.186 0.000 1.166 138 K CA -0.462 55.773 56.287 -0.088 0.000 1.030 138 K CB 0.696 33.144 32.500 -0.087 0.000 0.974 138 K HN -0.032 nan 8.250 nan 0.000 0.585 139 Y N 3.489 123.781 120.300 -0.014 0.000 2.623 139 Y HA 0.103 4.652 4.550 -0.002 0.000 0.341 139 Y C -0.412 175.451 175.900 -0.061 0.000 1.292 139 Y CA -1.263 56.833 58.100 -0.007 0.000 1.840 139 Y CB -1.345 37.154 38.460 0.065 0.000 1.865 139 Y HN 0.087 nan 8.280 nan 0.000 0.440 140 H N 0.230 119.288 119.070 -0.020 0.000 2.929 140 H HA 0.296 4.851 4.556 -0.002 0.000 0.358 140 H C 1.055 176.004 175.328 -0.631 0.000 1.111 140 H CA 0.370 56.294 56.048 -0.207 0.000 1.409 140 H CB 0.709 30.411 29.762 -0.099 0.000 1.373 140 H HN 0.652 nan 8.280 nan 0.000 0.610 141 G N 0.765 109.286 108.800 -0.465 0.000 2.630 141 G HA2 0.484 4.443 3.960 -0.002 0.000 0.223 141 G HA3 0.484 4.443 3.960 -0.002 0.000 0.223 141 G C -0.716 174.033 174.900 -0.251 0.000 1.434 141 G CA -0.811 43.870 45.100 -0.699 0.000 1.057 141 G HN 0.566 nan 8.290 nan 0.000 0.570 142 K N -0.932 119.413 120.400 -0.092 0.000 2.512 142 K HA 0.506 4.825 4.320 -0.002 0.000 0.263 142 K C -1.310 175.341 176.600 0.086 0.000 0.966 142 K CA -0.731 55.553 56.287 -0.004 0.000 0.851 142 K CB 2.176 34.677 32.500 0.002 0.000 1.395 142 K HN 0.613 nan 8.250 nan 0.000 0.440 143 T N -0.852 113.763 114.554 0.102 0.000 2.779 143 T HA 0.611 4.960 4.350 -0.002 0.000 0.280 143 T C -0.045 174.742 174.700 0.145 0.000 0.987 143 T CA -0.715 61.501 62.100 0.194 0.000 0.966 143 T CB 0.134 69.134 68.868 0.220 0.000 0.933 143 T HN 0.384 nan 8.240 nan 0.000 0.442 144 I N 5.023 125.683 120.570 0.150 0.000 2.378 144 I HA 0.339 4.508 4.170 -0.002 0.000 0.291 144 I C -1.801 174.391 176.117 0.126 0.000 0.992 144 I CA -2.800 58.562 61.300 0.103 0.000 1.154 144 I CB 2.394 40.428 38.000 0.057 0.000 1.315 144 I HN 0.483 nan 8.210 nan 0.000 0.448 145 P HA 0.135 nan 4.420 nan 0.000 0.225 145 P C 0.115 177.470 177.300 0.092 0.000 1.768 145 P CA 0.119 63.277 63.100 0.096 0.000 0.943 145 P CB 0.044 31.784 31.700 0.067 0.000 1.936 146 I N 0.729 121.367 120.570 0.113 0.000 2.993 146 I HA 0.010 4.179 4.170 -0.002 0.000 0.286 146 I C 0.435 176.637 176.117 0.143 0.000 1.215 146 I CA 0.017 61.383 61.300 0.110 0.000 1.393 146 I CB 0.619 38.684 38.000 0.107 0.000 1.371 146 I HN 0.005 nan 8.210 nan 0.000 0.602 147 D N 3.913 124.393 120.400 0.133 0.000 2.361 147 D HA 0.411 5.050 4.640 -0.002 0.000 0.239 147 D C 0.370 176.830 176.300 0.267 0.000 1.200 147 D CA 1.128 55.217 54.000 0.148 0.000 0.915 147 D CB 0.574 41.439 40.800 0.109 0.000 1.170 147 D HN 0.934 nan 8.370 nan 0.000 0.444 148 G N 0.790 109.699 108.800 0.183 0.000 2.804 148 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.230 148 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.230 148 G C -0.669 174.163 174.900 -0.114 0.000 1.386 148 G CA -0.556 44.619 45.100 0.124 0.000 0.875 148 G HN 0.525 nan 8.290 nan 0.000 0.557 149 D N 0.996 121.070 120.400 -0.544 0.000 2.608 149 D HA 0.484 5.123 4.640 -0.002 0.000 0.224 149 D C 0.021 175.734 176.300 -0.978 0.000 1.123 149 D CA 0.918 54.564 54.000 -0.589 0.000 1.030 149 D CB -0.551 39.980 40.800 -0.449 0.000 1.093 149 D HN 0.296 nan 8.370 nan 0.000 0.497 150 F N 0.376 120.374 119.950 0.079 0.000 2.626 150 F HA 0.416 4.942 4.527 -0.002 0.000 0.311 150 F C -0.437 175.479 175.800 0.194 0.000 1.088 150 F CA -1.512 56.553 58.000 0.109 0.000 0.949 150 F CB 1.596 40.633 39.000 0.061 0.000 1.322 150 F HN -0.152 nan 8.300 nan 0.000 0.461 151 F N 2.090 122.184 119.950 0.240 0.000 2.403 151 F HA 0.675 5.201 4.527 -0.002 0.000 0.355 151 F C -0.651 175.290 175.800 0.235 0.000 1.119 151 F CA -1.134 56.978 58.000 0.187 0.000 1.007 151 F CB 1.013 40.101 39.000 0.148 0.000 1.194 151 F HN 0.300 nan 8.300 nan 0.000 0.443 152 S N 6.390 122.120 115.700 0.050 0.000 2.532 152 S HA 0.868 5.336 4.470 -0.002 0.000 0.301 152 S C -1.322 173.211 174.600 -0.111 0.000 1.083 152 S CA -0.212 57.896 58.200 -0.153 0.000 1.025 152 S CB 0.970 64.137 63.200 -0.056 0.000 1.056 152 S HN 0.745 nan 8.310 nan 0.000 0.494 153 Y N -0.470 119.627 120.300 -0.338 0.000 2.725 153 Y HA 0.732 5.281 4.550 -0.002 0.000 0.333 153 Y C -0.750 175.064 175.900 -0.143 0.000 1.242 153 Y CA -0.987 56.986 58.100 -0.212 0.000 1.059 153 Y CB 0.853 39.155 38.460 -0.263 0.000 1.306 153 Y HN 0.617 nan 8.280 nan 0.000 0.454 154 T N -0.572 114.008 114.554 0.044 0.000 2.900 154 T HA 0.709 5.058 4.350 -0.002 0.000 0.295 154 T C -1.136 173.619 174.700 0.092 0.000 1.044 154 T CA -1.084 61.003 62.100 -0.022 0.000 0.995 154 T CB 2.063 70.951 68.868 0.033 0.000 1.072 154 T HN 0.836 nan 8.240 nan 0.000 0.473 155 R N 1.115 121.663 120.500 0.080 0.000 2.387 155 R HA 0.329 4.668 4.340 -0.002 0.000 0.314 155 R C -0.406 176.023 176.300 0.216 0.000 0.958 155 R CA -0.678 55.501 56.100 0.132 0.000 0.846 155 R CB 0.980 31.344 30.300 0.106 0.000 1.147 155 R HN 0.727 nan 8.270 nan 0.000 0.447 156 H N 2.768 121.857 119.070 0.032 0.000 2.908 156 H HA 0.105 4.660 4.556 -0.002 0.000 0.269 156 H C -0.237 175.141 175.328 0.083 0.000 1.303 156 H CA -0.319 55.749 56.048 0.035 0.000 1.341 156 H CB 0.766 30.518 29.762 -0.017 0.000 1.519 156 H HN 0.415 nan 8.280 nan 0.000 0.505 157 E N 3.831 124.137 120.200 0.177 0.000 2.280 157 E HA 0.225 4.574 4.350 -0.002 0.000 0.261 157 E C -2.448 174.265 176.600 0.189 0.000 1.088 157 E CA -2.208 54.289 56.400 0.161 0.000 0.915 157 E CB 0.760 30.544 29.700 0.140 0.000 1.141 157 E HN 0.368 nan 8.360 nan 0.000 0.433 158 P HA -0.050 nan 4.420 nan 0.000 0.275 158 P C 0.549 177.987 177.300 0.230 0.000 1.228 158 P CA -0.044 63.235 63.100 0.298 0.000 0.786 158 P CB 0.764 32.774 31.700 0.518 0.000 0.927 159 V N 1.996 121.981 119.914 0.119 0.000 2.626 159 V HA 0.063 4.182 4.120 -0.002 0.000 0.252 159 V C 1.036 177.055 176.094 -0.125 0.000 1.067 159 V CA 2.697 65.005 62.300 0.012 0.000 1.081 159 V CB -1.087 30.722 31.823 -0.023 0.000 0.686 159 V HN 0.957 nan 8.190 nan 0.000 0.468 160 G N -1.060 107.553 108.800 -0.311 0.000 2.253 160 G HA2 -0.097 3.862 3.960 -0.002 0.000 0.190 160 G HA3 -0.097 3.862 3.960 -0.002 0.000 0.190 160 G C -0.575 173.950 174.900 -0.625 0.000 1.274 160 G CA -0.246 44.306 45.100 -0.914 0.000 1.275 160 G HN 0.558 nan 8.290 nan 0.000 0.518 161 V N 0.914 120.559 119.914 -0.449 0.000 2.427 161 V HA 0.431 4.550 4.120 -0.002 0.000 0.268 161 V C 0.346 176.366 176.094 -0.123 0.000 1.046 161 V CA -0.262 61.901 62.300 -0.228 0.000 0.970 161 V CB 0.422 32.133 31.823 -0.187 0.000 1.001 161 V HN 0.845 nan 8.190 nan 0.000 0.476 162 C N 4.961 124.235 119.300 -0.044 0.000 2.281 162 C HA 0.697 5.156 4.460 -0.002 0.000 0.323 162 C C 1.075 176.085 174.990 0.033 0.000 1.270 162 C CA -0.916 58.119 59.018 0.027 0.000 1.559 162 C CB 0.181 28.020 27.740 0.164 0.000 2.239 162 C HN 1.025 nan 8.230 nan 0.000 0.488 163 G N 2.885 111.699 108.800 0.024 0.000 2.372 163 G HA2 0.531 4.489 3.960 -0.002 0.000 0.283 163 G HA3 0.531 4.489 3.960 -0.002 0.000 0.283 163 G C -0.808 174.137 174.900 0.075 0.000 1.177 163 G CA -0.139 44.984 45.100 0.038 0.000 0.842 163 G HN 0.808 nan 8.290 nan 0.000 0.503 164 Q N 1.456 121.302 119.800 0.078 0.000 2.294 164 Q HA 0.367 4.706 4.340 -0.002 0.000 0.264 164 Q C -0.886 175.162 176.000 0.079 0.000 0.992 164 Q CA -0.398 55.459 55.803 0.091 0.000 0.747 164 Q CB 2.512 31.299 28.738 0.082 0.000 1.262 164 Q HN 0.519 nan 8.270 nan 0.000 0.452 165 I N 4.610 125.242 120.570 0.104 0.000 2.354 165 I HA 0.511 4.680 4.170 -0.002 0.000 0.292 165 I C -0.039 176.037 176.117 -0.068 0.000 0.989 165 I CA -0.856 60.500 61.300 0.094 0.000 1.188 165 I CB 0.928 39.098 38.000 0.284 0.000 1.342 165 I HN 0.526 nan 8.210 nan 0.000 0.457 166 I N 4.929 125.446 120.570 -0.087 0.000 2.892 166 I HA 0.737 4.906 4.170 -0.002 0.000 0.306 166 I C -2.689 173.319 176.117 -0.182 0.000 1.078 166 I CA -2.230 58.964 61.300 -0.176 0.000 1.032 166 I CB 2.164 40.095 38.000 -0.114 0.000 1.229 166 I HN 0.239 nan 8.210 nan 0.000 0.435 167 P HA 0.143 nan 4.420 nan 0.000 0.302 167 P C -0.206 176.956 177.300 -0.229 0.000 1.307 167 P CA -0.074 62.819 63.100 -0.344 0.000 0.754 167 P CB 0.615 31.991 31.700 -0.541 0.000 1.298 168 W N -0.056 121.212 121.300 -0.054 0.000 3.058 168 W HA 0.061 4.720 4.660 -0.002 0.000 0.306 168 W C 0.997 177.439 176.519 -0.128 0.000 1.188 168 W CA 0.229 57.532 57.345 -0.069 0.000 1.651 168 W CB -1.580 27.848 29.460 -0.052 0.000 1.051 168 W HN 0.203 nan 8.180 nan 0.000 0.592 169 N N 2.365 120.813 118.700 -0.421 0.000 2.166 169 N HA -0.194 4.545 4.740 -0.002 0.000 0.186 169 N C -0.041 175.036 175.510 -0.721 0.000 1.019 169 N CA 1.020 53.778 53.050 -0.487 0.000 0.856 169 N CB -1.217 36.822 38.487 -0.747 0.000 0.993 169 N HN 0.108 nan 8.380 nan 0.000 0.426 170 F N -0.352 119.452 119.950 -0.242 0.000 2.660 170 F HA 0.446 4.971 4.527 -0.002 0.000 0.352 170 F C -1.780 173.889 175.800 -0.218 0.000 1.257 170 F CA -2.158 55.690 58.000 -0.255 0.000 1.200 170 F CB 2.179 40.942 39.000 -0.396 0.000 1.473 170 F HN -0.158 nan 8.300 nan 0.000 0.561 171 P HA -0.216 nan 4.420 nan 0.000 0.213 171 P C 1.941 179.231 177.300 -0.018 0.000 1.176 171 P CA 1.693 64.788 63.100 -0.009 0.000 0.919 171 P CB 0.388 32.096 31.700 0.014 0.000 0.791 172 L N -1.925 119.296 121.223 -0.002 0.000 2.017 172 L HA -0.174 4.165 4.340 -0.002 0.000 0.208 172 L C 2.462 179.314 176.870 -0.030 0.000 1.073 172 L CA 1.077 55.918 54.840 0.001 0.000 0.745 172 L CB -1.002 41.071 42.059 0.023 0.000 0.894 172 L HN -0.012 nan 8.230 nan 0.000 0.432 173 L N -0.837 120.343 121.223 -0.073 0.000 2.046 173 L HA -0.209 4.130 4.340 -0.002 0.000 0.208 173 L C 2.475 179.105 176.870 -0.400 0.000 1.077 173 L CA 1.756 56.472 54.840 -0.206 0.000 0.747 173 L CB -0.387 41.464 42.059 -0.347 0.000 0.896 173 L HN 0.178 nan 8.230 nan 0.000 0.432 174 M N -0.980 118.391 119.600 -0.382 0.000 2.213 174 M HA -0.222 4.257 4.480 -0.002 0.000 0.263 174 M C 2.235 178.456 176.300 -0.131 0.000 1.062 174 M CA 1.519 56.598 55.300 -0.367 0.000 1.105 174 M CB -1.206 31.231 32.600 -0.272 0.000 1.385 174 M HN 0.507 nan 8.290 nan 0.000 0.417 175 Q N -0.143 119.611 119.800 -0.077 0.000 2.046 175 Q HA -0.113 4.226 4.340 -0.002 0.000 0.200 175 Q C 2.041 178.051 176.000 0.018 0.000 0.975 175 Q CA 1.867 57.655 55.803 -0.026 0.000 0.836 175 Q CB -0.012 28.712 28.738 -0.023 0.000 0.896 175 Q HN 0.464 nan 8.270 nan 0.000 0.428 176 A N 0.074 122.926 122.820 0.054 0.000 1.908 176 A HA -0.190 4.128 4.320 -0.002 0.000 0.218 176 A C 1.535 179.277 177.584 0.262 0.000 1.181 176 A CA 1.342 53.465 52.037 0.144 0.000 0.627 176 A CB -1.146 17.963 19.000 0.182 0.000 0.818 176 A HN 0.636 nan 8.150 nan 0.000 0.445 177 W N 0.321 121.606 121.300 -0.026 0.000 2.392 177 W HA -0.038 4.621 4.660 -0.002 0.000 0.279 177 W C 2.087 178.569 176.519 -0.061 0.000 1.225 177 W CA 1.263 58.600 57.345 -0.013 0.000 1.233 177 W CB -0.140 29.297 29.460 -0.038 0.000 1.122 177 W HN 0.239 nan 8.180 nan 0.000 0.561 178 K N -0.320 120.169 120.400 0.147 0.000 2.078 178 K HA 0.103 4.422 4.320 -0.002 0.000 0.203 178 K C 2.042 178.550 176.600 -0.153 0.000 1.043 178 K CA 0.722 57.020 56.287 0.019 0.000 0.960 178 K CB -1.017 31.511 32.500 0.046 0.000 0.761 178 K HN 0.199 nan 8.250 nan 0.000 0.448 179 L N 0.558 121.720 121.223 -0.103 0.000 2.056 179 L HA -0.086 4.253 4.340 -0.002 0.000 0.207 179 L C 2.502 179.265 176.870 -0.179 0.000 1.078 179 L CA 1.371 56.119 54.840 -0.153 0.000 0.749 179 L CB -1.142 40.840 42.059 -0.127 0.000 0.901 179 L HN 0.267 nan 8.230 nan 0.000 0.433 180 G N 1.394 110.120 108.800 -0.123 0.000 2.586 180 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.218 180 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.218 180 G C -0.477 174.139 174.900 -0.473 0.000 1.216 180 G CA 1.186 46.224 45.100 -0.104 0.000 0.786 180 G HN 0.320 nan 8.290 nan 0.000 0.583 181 P HA 0.025 nan 4.420 nan 0.000 0.217 181 P C 2.033 178.887 177.300 -0.743 0.000 1.151 181 P CA 1.901 64.345 63.100 -1.093 0.000 0.828 181 P CB -0.109 30.897 31.700 -1.158 0.000 0.788 182 A N 0.703 122.974 122.820 -0.916 0.000 1.858 182 A HA -0.134 4.185 4.320 -0.002 0.000 0.216 182 A C 2.469 179.965 177.584 -0.148 0.000 1.190 182 A CA 1.524 53.135 52.037 -0.710 0.000 0.617 182 A CB -1.629 17.024 19.000 -0.579 0.000 0.827 182 A HN 0.112 nan 8.150 nan 0.000 0.443 183 L N -0.871 120.322 121.223 -0.050 0.000 2.093 183 L HA -0.139 4.200 4.340 -0.002 0.000 0.208 183 L C 3.045 180.081 176.870 0.278 0.000 1.085 183 L CA 0.891 55.887 54.840 0.260 0.000 0.755 183 L CB -0.569 41.618 42.059 0.213 0.000 0.904 183 L HN 0.442 nan 8.230 nan 0.000 0.435 184 A N 0.137 123.025 122.820 0.112 0.000 2.024 184 A HA -0.187 4.132 4.320 -0.002 0.000 0.220 184 A C 2.208 179.853 177.584 0.100 0.000 1.164 184 A CA 2.144 54.261 52.037 0.133 0.000 0.643 184 A CB -0.770 18.323 19.000 0.154 0.000 0.806 184 A HN 0.528 nan 8.150 nan 0.000 0.451 185 T N -4.583 110.010 114.554 0.065 0.000 3.086 185 T HA 0.427 4.776 4.350 -0.002 0.000 0.250 185 T C 1.206 175.972 174.700 0.110 0.000 1.074 185 T CA 0.908 63.065 62.100 0.094 0.000 0.988 185 T CB 0.195 69.119 68.868 0.094 0.000 0.988 185 T HN 1.660 nan 8.240 nan 0.000 0.530 186 G N 1.734 110.599 108.800 0.108 0.000 2.149 186 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.235 186 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.235 186 G C -0.206 174.948 174.900 0.422 0.000 1.018 186 G CA -0.380 44.721 45.100 0.002 0.000 0.728 186 G HN 0.575 nan 8.290 nan 0.000 0.508 187 N N -0.738 118.274 118.700 0.521 0.000 2.476 187 N HA 0.655 5.394 4.740 -0.002 0.000 0.276 187 N C 0.425 176.259 175.510 0.540 0.000 1.204 187 N CA 0.232 53.574 53.050 0.488 0.000 0.974 187 N CB 2.150 40.794 38.487 0.262 0.000 1.204 187 N HN 0.629 nan 8.380 nan 0.000 0.543 188 V N -1.781 118.308 119.914 0.292 0.000 2.769 188 V HA 0.740 4.859 4.120 -0.002 0.000 0.312 188 V C -0.071 176.037 176.094 0.023 0.000 1.058 188 V CA -0.679 61.692 62.300 0.119 0.000 0.952 188 V CB 1.580 33.480 31.823 0.128 0.000 1.019 188 V HN 0.263 nan 8.190 nan 0.000 0.445 189 V N 2.813 122.707 119.914 -0.032 0.000 2.823 189 V HA 0.624 4.743 4.120 -0.002 0.000 0.312 189 V C -0.550 175.528 176.094 -0.028 0.000 1.072 189 V CA -0.562 61.723 62.300 -0.026 0.000 0.937 189 V CB 2.244 34.040 31.823 -0.046 0.000 1.013 189 V HN 0.798 nan 8.190 nan 0.000 0.430 190 V N 4.716 124.624 119.914 -0.010 0.000 2.357 190 V HA 0.438 4.557 4.120 -0.002 0.000 0.281 190 V C -0.254 175.853 176.094 0.023 0.000 1.015 190 V CA -0.211 62.090 62.300 0.002 0.000 0.827 190 V CB 1.357 33.172 31.823 -0.014 0.000 1.018 190 V HN 0.897 nan 8.190 nan 0.000 0.432 191 M N 4.918 124.534 119.600 0.027 0.000 2.180 191 M HA 0.545 5.024 4.480 -0.002 0.000 0.350 191 M C -0.477 175.855 176.300 0.053 0.000 1.125 191 M CA -0.472 54.848 55.300 0.033 0.000 1.031 191 M CB 1.061 33.667 32.600 0.009 0.000 1.623 191 M HN 0.356 nan 8.290 nan 0.000 0.451 192 K N 5.754 126.190 120.400 0.060 0.000 2.334 192 K HA 0.339 4.658 4.320 -0.002 0.000 0.265 192 K C -1.152 175.481 176.600 0.055 0.000 1.039 192 K CA -0.348 55.980 56.287 0.069 0.000 0.920 192 K CB 0.591 33.140 32.500 0.082 0.000 1.160 192 K HN 0.689 nan 8.250 nan 0.000 0.451 193 V N 1.034 120.983 119.914 0.058 0.000 2.834 193 V HA 0.566 4.685 4.120 -0.002 0.000 0.301 193 V C 0.509 176.632 176.094 0.048 0.000 1.066 193 V CA -1.103 61.227 62.300 0.050 0.000 1.052 193 V CB 0.978 32.841 31.823 0.066 0.000 1.021 193 V HN 0.690 nan 8.190 nan 0.000 0.480 194 A N 3.429 126.283 122.820 0.057 0.000 2.520 194 A HA 0.229 4.548 4.320 -0.002 0.000 0.245 194 A C 1.373 178.991 177.584 0.057 0.000 1.072 194 A CA 0.353 52.442 52.037 0.088 0.000 0.761 194 A CB -0.017 19.099 19.000 0.193 0.000 1.004 194 A HN 1.162 nan 8.150 nan 0.000 0.499 195 E N 2.506 122.663 120.200 -0.071 0.000 2.267 195 E HA -0.279 4.069 4.350 -0.002 0.000 0.197 195 E C 0.977 177.577 176.600 0.001 0.000 0.998 195 E CA 1.791 58.047 56.400 -0.238 0.000 0.830 195 E CB -0.216 28.983 29.700 -0.835 0.000 0.751 195 E HN 0.850 nan 8.360 nan 0.000 0.491 196 Q N 0.630 120.446 119.800 0.026 0.000 2.245 196 Q HA 0.015 4.354 4.340 -0.002 0.000 0.201 196 Q C 0.523 176.548 176.000 0.042 0.000 0.955 196 Q CA 1.619 57.417 55.803 -0.008 0.000 0.870 196 Q CB 0.514 29.140 28.738 -0.187 0.000 0.945 196 Q HN 0.444 nan 8.270 nan 0.000 0.461 197 T N -3.221 111.395 114.554 0.104 0.000 3.428 197 T HA 0.279 4.628 4.350 -0.002 0.000 0.301 197 T C -2.513 172.242 174.700 0.091 0.000 1.323 197 T CA -1.267 60.886 62.100 0.088 0.000 1.647 197 T CB 1.286 70.216 68.868 0.104 0.000 0.871 197 T HN -0.060 nan 8.240 nan 0.000 0.627 198 P HA 0.208 nan 4.420 nan 0.000 0.232 198 P C 1.730 179.077 177.300 0.079 0.000 1.170 198 P CA -0.110 63.053 63.100 0.106 0.000 0.824 198 P CB 0.381 32.180 31.700 0.164 0.000 0.896 199 L N 0.674 121.926 121.223 0.049 0.000 1.978 199 L HA -0.210 4.129 4.340 -0.002 0.000 0.218 199 L C 2.800 179.718 176.870 0.080 0.000 1.075 199 L CA 3.039 57.902 54.840 0.039 0.000 0.767 199 L CB -2.276 39.781 42.059 -0.003 0.000 0.890 199 L HN 0.131 nan 8.230 nan 0.000 0.434 200 T N -2.230 112.359 114.554 0.058 0.000 2.788 200 T HA -0.137 4.212 4.350 -0.002 0.000 0.268 200 T C 1.920 176.698 174.700 0.129 0.000 1.044 200 T CA 1.025 63.177 62.100 0.086 0.000 1.139 200 T CB -0.473 68.415 68.868 0.033 0.000 0.867 200 T HN 0.358 nan 8.240 nan 0.000 0.454 201 A N 1.317 124.189 122.820 0.086 0.000 2.015 201 A HA 0.227 4.546 4.320 -0.002 0.000 0.219 201 A C 2.429 180.054 177.584 0.069 0.000 1.163 201 A CA 0.986 53.059 52.037 0.059 0.000 0.646 201 A CB -0.780 18.244 19.000 0.040 0.000 0.806 201 A HN 0.557 nan 8.150 nan 0.000 0.448 202 L N -2.392 118.914 121.223 0.139 0.000 2.109 202 L HA -0.122 4.217 4.340 -0.002 0.000 0.207 202 L C 2.533 179.567 176.870 0.274 0.000 1.086 202 L CA 1.381 56.365 54.840 0.239 0.000 0.760 202 L CB -0.541 41.657 42.059 0.233 0.000 0.910 202 L HN 0.577 nan 8.230 nan 0.000 0.437 203 Y N 0.253 120.634 120.300 0.135 0.000 2.293 203 Y HA -0.163 4.385 4.550 -0.002 0.000 0.291 203 Y C 2.313 178.282 175.900 0.116 0.000 1.137 203 Y CA 1.101 59.306 58.100 0.174 0.000 1.202 203 Y CB -0.123 38.476 38.460 0.233 0.000 0.990 203 Y HN -0.169 nan 8.280 nan 0.000 0.537 204 V N 0.229 120.160 119.914 0.028 0.000 2.515 204 V HA -0.291 3.828 4.120 -0.002 0.000 0.250 204 V C 2.621 178.568 176.094 -0.246 0.000 1.058 204 V CA 1.528 63.776 62.300 -0.087 0.000 1.064 204 V CB -1.423 30.387 31.823 -0.022 0.000 0.675 204 V HN 0.550 nan 8.190 nan 0.000 0.461 205 A N 0.284 122.895 122.820 -0.349 0.000 1.940 205 A HA -0.271 4.048 4.320 -0.002 0.000 0.219 205 A C 2.083 179.207 177.584 -0.767 0.000 1.176 205 A CA 2.236 53.756 52.037 -0.862 0.000 0.631 205 A CB -0.720 17.461 19.000 -1.365 0.000 0.814 205 A HN 0.561 nan 8.150 nan 0.000 0.446 206 N N 0.063 118.574 118.700 -0.314 0.000 2.120 206 N HA -0.073 4.666 4.740 -0.002 0.000 0.188 206 N C 1.563 176.986 175.510 -0.144 0.000 1.024 206 N CA 1.415 54.416 53.050 -0.081 0.000 0.852 206 N CB -0.396 38.045 38.487 -0.076 0.000 1.003 206 N HN 0.510 nan 8.380 nan 0.000 0.424 207 L N -0.051 121.026 121.223 -0.243 0.000 2.141 207 L HA -0.055 4.284 4.340 -0.002 0.000 0.209 207 L C 2.050 178.905 176.870 -0.025 0.000 1.094 207 L CA 0.611 55.372 54.840 -0.131 0.000 0.763 207 L CB -0.306 41.680 42.059 -0.122 0.000 0.908 207 L HN 0.183 nan 8.230 nan 0.000 0.437 208 I N 0.089 120.611 120.570 -0.080 0.000 2.286 208 I HA -0.305 3.864 4.170 -0.002 0.000 0.248 208 I C 2.750 178.973 176.117 0.176 0.000 1.115 208 I CA 1.332 62.635 61.300 0.006 0.000 1.392 208 I CB -0.208 37.643 38.000 -0.248 0.000 1.065 208 I HN 0.268 nan 8.210 nan 0.000 0.418 209 K N 1.117 121.585 120.400 0.114 0.000 2.025 209 K HA -0.252 4.067 4.320 -0.002 0.000 0.207 209 K C 2.106 178.775 176.600 0.115 0.000 1.049 209 K CA 1.680 58.066 56.287 0.165 0.000 0.933 209 K CB -0.129 32.486 32.500 0.191 0.000 0.714 209 K HN 0.226 nan 8.250 nan 0.000 0.438 210 E N -0.147 120.098 120.200 0.076 0.000 2.153 210 E HA -0.177 4.172 4.350 -0.002 0.000 0.194 210 E C 1.567 178.203 176.600 0.060 0.000 0.988 210 E CA 0.919 57.350 56.400 0.053 0.000 0.811 210 E CB -0.067 29.647 29.700 0.022 0.000 0.746 210 E HN 0.454 nan 8.360 nan 0.000 0.466 211 A N 0.074 122.954 122.820 0.100 0.000 2.066 211 A HA 0.081 4.400 4.320 -0.002 0.000 0.218 211 A C 1.790 179.368 177.584 -0.011 0.000 1.157 211 A CA 1.263 53.347 52.037 0.080 0.000 0.670 211 A CB -0.385 18.742 19.000 0.211 0.000 0.804 211 A HN 0.490 nan 8.150 nan 0.000 0.453 212 G N -2.525 106.299 108.800 0.040 0.000 2.134 212 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.209 212 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.209 212 G C -0.080 174.796 174.900 -0.039 0.000 0.993 212 G CA -0.196 44.902 45.100 -0.003 0.000 0.669 212 G HN 0.272 nan 8.290 nan 0.000 0.519 213 F N 1.280 121.234 119.950 0.006 0.000 2.484 213 F HA 0.420 4.946 4.527 -0.002 0.000 0.360 213 F C -1.125 174.631 175.800 -0.073 0.000 1.101 213 F CA -1.560 56.404 58.000 -0.058 0.000 1.251 213 F CB 0.614 39.520 39.000 -0.158 0.000 1.132 213 F HN -0.090 nan 8.300 nan 0.000 0.570 214 P HA 0.027 nan 4.420 nan 0.000 0.267 214 P C -2.522 174.764 177.300 -0.024 0.000 1.200 214 P CA -0.726 62.401 63.100 0.045 0.000 0.772 214 P CB 0.049 31.811 31.700 0.103 0.000 0.855 215 P HA 0.033 nan 4.420 nan 0.000 0.265 215 P C 0.983 178.226 177.300 -0.095 0.000 1.193 215 P CA 1.328 64.377 63.100 -0.084 0.000 0.765 215 P CB 0.142 31.797 31.700 -0.075 0.000 0.823 216 G N 1.337 110.056 108.800 -0.136 0.000 2.179 216 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.260 216 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.260 216 G C 0.964 175.789 174.900 -0.125 0.000 0.977 216 G CA 0.267 45.302 45.100 -0.108 0.000 0.641 216 G HN 0.412 nan 8.290 nan 0.000 0.533 217 V N -0.413 119.372 119.914 -0.215 0.000 2.548 217 V HA 0.141 4.260 4.120 -0.002 0.000 0.249 217 V C 1.249 177.171 176.094 -0.287 0.000 1.055 217 V CA 1.884 63.944 62.300 -0.401 0.000 1.065 217 V CB 0.408 31.736 31.823 -0.825 0.000 0.681 217 V HN 0.435 nan 8.190 nan 0.000 0.462 218 V N 1.833 121.632 119.914 -0.191 0.000 2.462 218 V HA 0.417 4.536 4.120 -0.002 0.000 0.288 218 V C -0.970 175.154 176.094 0.050 0.000 1.020 218 V CA -0.815 61.411 62.300 -0.123 0.000 0.857 218 V CB 1.604 33.287 31.823 -0.234 0.000 1.013 218 V HN 0.417 nan 8.190 nan 0.000 0.431 219 N N 5.654 124.376 118.700 0.036 0.000 2.372 219 N HA 0.653 5.392 4.740 -0.002 0.000 0.291 219 N C -1.079 174.491 175.510 0.101 0.000 1.024 219 N CA -0.430 52.678 53.050 0.096 0.000 0.873 219 N CB 3.068 41.559 38.487 0.006 0.000 1.206 219 N HN 0.485 nan 8.380 nan 0.000 0.486 220 I N 1.699 122.368 120.570 0.166 0.000 2.389 220 I HA 0.255 4.424 4.170 -0.002 0.000 0.288 220 I C -0.321 175.887 176.117 0.152 0.000 0.999 220 I CA -0.938 60.433 61.300 0.117 0.000 1.129 220 I CB 1.949 39.990 38.000 0.069 0.000 1.288 220 I HN 0.087 nan 8.210 nan 0.000 0.444 221 V N 8.385 128.375 119.914 0.126 0.000 2.257 221 V HA 0.273 4.392 4.120 -0.002 0.000 0.269 221 V C -2.029 174.152 176.094 0.145 0.000 1.040 221 V CA -1.587 60.798 62.300 0.142 0.000 0.813 221 V CB 0.730 32.624 31.823 0.118 0.000 1.065 221 V HN 0.566 nan 8.190 nan 0.000 0.457 222 P HA 0.537 nan 4.420 nan 0.000 0.274 222 P C 0.229 177.650 177.300 0.202 0.000 1.231 222 P CA 0.553 63.776 63.100 0.204 0.000 0.790 222 P CB 2.040 33.895 31.700 0.258 0.000 0.951 223 G N 0.717 109.532 108.800 0.025 0.000 2.333 223 G HA2 0.295 4.254 3.960 -0.002 0.000 0.288 223 G HA3 0.295 4.254 3.960 -0.002 0.000 0.288 223 G C -1.635 172.928 174.900 -0.562 0.000 1.286 223 G CA -0.833 44.118 45.100 -0.248 0.000 0.865 223 G HN 0.270 nan 8.290 nan 0.000 0.506 224 F N 0.558 120.399 119.950 -0.182 0.000 2.380 224 F HA 0.550 5.076 4.527 -0.002 0.000 0.319 224 F C 1.837 177.612 175.800 -0.043 0.000 1.113 224 F CA 0.700 58.609 58.000 -0.151 0.000 1.056 224 F CB 1.417 40.326 39.000 -0.152 0.000 1.289 224 F HN 0.660 nan 8.300 nan 0.000 0.515 225 G N 0.492 109.411 108.800 0.198 0.000 2.505 225 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.214 225 G HA3 -0.118 3.841 3.960 -0.002 0.000 0.214 225 G C -0.975 173.988 174.900 0.106 0.000 1.237 225 G CA 0.548 45.732 45.100 0.139 0.000 0.802 225 G HN 0.485 nan 8.290 nan 0.000 0.549 226 P HA -0.074 nan 4.420 nan 0.000 0.220 226 P C 1.926 179.255 177.300 0.048 0.000 1.144 226 P CA 2.140 65.265 63.100 0.042 0.000 0.800 226 P CB -0.121 31.588 31.700 0.015 0.000 0.772 227 T N -3.111 111.493 114.554 0.083 0.000 3.207 227 T HA 0.204 4.553 4.350 -0.002 0.000 0.229 227 T C 1.969 176.723 174.700 0.089 0.000 0.999 227 T CA 0.678 62.830 62.100 0.086 0.000 1.386 227 T CB -1.254 67.688 68.868 0.124 0.000 1.130 227 T HN -0.078 nan 8.240 nan 0.000 0.435 228 A N 1.821 124.706 122.820 0.109 0.000 1.877 228 A HA 0.217 4.536 4.320 -0.002 0.000 0.216 228 A C 2.660 180.300 177.584 0.093 0.000 1.186 228 A CA 2.017 54.114 52.037 0.100 0.000 0.620 228 A CB -1.792 17.267 19.000 0.098 0.000 0.822 228 A HN 0.699 nan 8.150 nan 0.000 0.443 229 G N -0.433 108.423 108.800 0.094 0.000 2.480 229 G HA2 -0.048 3.911 3.960 -0.002 0.000 0.216 229 G HA3 -0.048 3.911 3.960 -0.002 0.000 0.216 229 G C 1.780 176.723 174.900 0.071 0.000 1.200 229 G CA 1.697 46.855 45.100 0.097 0.000 0.782 229 G HN 0.900 nan 8.290 nan 0.000 0.554 230 A N 0.910 123.761 122.820 0.052 0.000 2.019 230 A HA 0.281 4.600 4.320 -0.002 0.000 0.219 230 A C 2.756 180.363 177.584 0.038 0.000 1.164 230 A CA 2.154 54.207 52.037 0.026 0.000 0.644 230 A CB -0.605 18.403 19.000 0.013 0.000 0.805 230 A HN 0.813 nan 8.150 nan 0.000 0.449 231 A N -0.006 122.849 122.820 0.058 0.000 1.898 231 A HA -0.052 4.267 4.320 -0.002 0.000 0.216 231 A C 2.106 179.760 177.584 0.118 0.000 1.181 231 A CA 1.468 53.548 52.037 0.072 0.000 0.620 231 A CB -0.506 18.546 19.000 0.086 0.000 0.819 231 A HN 0.492 nan 8.150 nan 0.000 0.442 232 I N -0.326 120.312 120.570 0.114 0.000 2.163 232 I HA -0.243 3.926 4.170 -0.002 0.000 0.240 232 I C 2.968 179.143 176.117 0.096 0.000 1.081 232 I CA 1.060 62.428 61.300 0.114 0.000 1.353 232 I CB -0.349 37.702 38.000 0.084 0.000 1.054 232 I HN 0.337 nan 8.210 nan 0.000 0.407 233 A N -0.118 122.739 122.820 0.063 0.000 1.978 233 A HA -0.176 4.142 4.320 -0.002 0.000 0.220 233 A C 2.307 179.909 177.584 0.030 0.000 1.170 233 A CA 2.219 54.275 52.037 0.031 0.000 0.636 233 A CB -0.497 18.500 19.000 -0.006 0.000 0.810 233 A HN 0.446 nan 8.150 nan 0.000 0.448 234 S N -1.278 114.446 115.700 0.041 0.000 2.524 234 S HA 0.084 4.553 4.470 -0.002 0.000 0.215 234 S C 0.609 175.235 174.600 0.044 0.000 0.986 234 S CA -0.555 57.659 58.200 0.024 0.000 0.911 234 S CB -0.191 63.008 63.200 -0.003 0.000 0.805 234 S HN 0.670 nan 8.310 nan 0.000 0.501 235 H N 2.437 121.507 119.070 -0.001 0.000 3.034 235 H HA 0.101 4.656 4.556 -0.002 0.000 0.324 235 H C 0.914 176.239 175.328 -0.004 0.000 1.015 235 H CA 0.624 56.673 56.048 0.001 0.000 1.429 235 H CB 0.663 30.428 29.762 0.006 0.000 1.429 235 H HN 0.090 nan 8.280 nan 0.000 0.585 236 E N 2.376 122.676 120.200 0.167 0.000 2.478 236 E HA -0.098 4.251 4.350 -0.002 0.000 0.198 236 E C 0.553 177.264 176.600 0.185 0.000 1.046 236 E CA 0.699 57.177 56.400 0.130 0.000 0.870 236 E CB 0.225 29.948 29.700 0.039 0.000 0.818 236 E HN 0.561 nan 8.360 nan 0.000 0.527 237 D N -1.300 119.306 120.400 0.343 0.000 2.479 237 D HA 0.079 4.718 4.640 -0.002 0.000 0.218 237 D C -1.012 175.258 176.300 -0.050 0.000 1.177 237 D CA -0.028 54.034 54.000 0.103 0.000 0.830 237 D CB 0.683 41.541 40.800 0.096 0.000 1.014 237 D HN -0.159 nan 8.370 nan 0.000 0.503 238 V N 1.805 121.700 119.914 -0.032 0.000 2.364 238 V HA 0.156 4.275 4.120 -0.002 0.000 0.272 238 V C 0.895 176.960 176.094 -0.049 0.000 1.036 238 V CA -0.413 61.840 62.300 -0.078 0.000 0.880 238 V CB 1.694 33.487 31.823 -0.049 0.000 0.991 238 V HN 0.085 nan 8.190 nan 0.000 0.460 239 D N 3.063 123.413 120.400 -0.083 0.000 2.234 239 D HA 0.015 4.654 4.640 -0.002 0.000 0.205 239 D C 0.805 177.062 176.300 -0.071 0.000 0.962 239 D CA 0.944 54.897 54.000 -0.078 0.000 0.855 239 D CB 0.664 41.393 40.800 -0.119 0.000 0.951 239 D HN 0.373 nan 8.370 nan 0.000 0.500 240 K N 0.578 120.935 120.400 -0.071 0.000 2.546 240 K HA 0.357 4.676 4.320 -0.002 0.000 0.264 240 K C -2.032 174.540 176.600 -0.046 0.000 0.937 240 K CA -0.610 55.631 56.287 -0.077 0.000 0.833 240 K CB 3.070 35.492 32.500 -0.129 0.000 1.378 240 K HN -0.149 nan 8.250 nan 0.000 0.432 241 V N 1.741 121.631 119.914 -0.039 0.000 2.656 241 V HA 0.827 4.946 4.120 -0.002 0.000 0.307 241 V C -1.452 174.655 176.094 0.022 0.000 1.051 241 V CA -0.408 61.899 62.300 0.011 0.000 0.893 241 V CB 1.652 33.491 31.823 0.027 0.000 0.999 241 V HN 0.873 nan 8.190 nan 0.000 0.426 242 A N 6.458 129.325 122.820 0.079 0.000 2.332 242 A HA 0.832 5.151 4.320 -0.002 0.000 0.300 242 A C -1.335 176.359 177.584 0.184 0.000 1.153 242 A CA -0.421 51.680 52.037 0.107 0.000 0.764 242 A CB 0.941 20.020 19.000 0.132 0.000 1.174 242 A HN 1.142 nan 8.150 nan 0.000 0.467 243 F N 2.021 121.991 119.950 0.032 0.000 2.532 243 F HA 0.752 5.278 4.527 -0.002 0.000 0.321 243 F C -0.326 175.496 175.800 0.038 0.000 1.089 243 F CA -0.066 57.951 58.000 0.029 0.000 0.926 243 F CB 2.354 41.363 39.000 0.016 0.000 1.168 243 F HN 0.386 nan 8.300 nan 0.000 0.459 244 T N 4.344 118.333 114.554 -0.941 0.000 2.890 244 T HA 0.743 5.092 4.350 -0.002 0.000 0.295 244 T C -0.263 173.753 174.700 -1.141 0.000 0.993 244 T CA -0.244 61.432 62.100 -0.706 0.000 0.979 244 T CB 1.055 69.735 68.868 -0.314 0.000 0.967 244 T HN 1.135 nan 8.240 nan 0.000 0.441 245 G N 1.903 110.235 108.800 -0.781 0.000 2.392 245 G HA2 0.452 4.411 3.960 -0.002 0.000 0.260 245 G HA3 0.452 4.411 3.960 -0.002 0.000 0.260 245 G C -0.639 174.258 174.900 -0.005 0.000 1.226 245 G CA -0.304 44.533 45.100 -0.438 0.000 0.913 245 G HN 0.897 nan 8.290 nan 0.000 0.483 246 S N -0.325 115.448 115.700 0.121 0.000 2.572 246 S HA 0.393 4.862 4.470 -0.002 0.000 0.279 246 S C 1.332 176.060 174.600 0.213 0.000 1.341 246 S CA 1.000 59.265 58.200 0.107 0.000 1.043 246 S CB 1.304 64.545 63.200 0.069 0.000 0.887 246 S HN 0.798 nan 8.310 nan 0.000 0.516 247 T N 1.395 116.055 114.554 0.175 0.000 2.759 247 T HA -0.154 4.195 4.350 -0.002 0.000 0.269 247 T C 1.619 176.369 174.700 0.084 0.000 1.042 247 T CA 1.725 63.924 62.100 0.165 0.000 1.140 247 T CB -0.479 68.513 68.868 0.207 0.000 0.864 247 T HN 0.856 nan 8.240 nan 0.000 0.455 248 E N 0.464 120.708 120.200 0.072 0.000 2.049 248 E HA -0.164 4.185 4.350 -0.002 0.000 0.198 248 E C 1.946 178.530 176.600 -0.027 0.000 1.007 248 E CA 1.192 57.606 56.400 0.024 0.000 0.809 248 E CB -0.054 29.668 29.700 0.036 0.000 0.749 248 E HN 0.287 nan 8.360 nan 0.000 0.450 249 I N 0.876 121.430 120.570 -0.028 0.000 2.546 249 I HA -0.090 4.079 4.170 -0.002 0.000 0.255 249 I C 2.477 178.315 176.117 -0.466 0.000 1.163 249 I CA 1.182 62.367 61.300 -0.192 0.000 1.457 249 I CB -1.679 36.256 38.000 -0.108 0.000 1.092 249 I HN 0.218 nan 8.210 nan 0.000 0.434 250 G N 1.082 109.693 108.800 -0.314 0.000 2.442 250 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.219 250 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.219 250 G C 1.887 176.664 174.900 -0.206 0.000 1.141 250 G CA 0.381 45.303 45.100 -0.297 0.000 0.763 250 G HN 0.330 nan 8.290 nan 0.000 0.554 251 R N -0.265 120.159 120.500 -0.128 0.000 2.092 251 R HA 0.029 4.368 4.340 -0.002 0.000 0.231 251 R C 2.608 178.837 176.300 -0.118 0.000 1.119 251 R CA 0.948 56.991 56.100 -0.094 0.000 0.970 251 R CB -0.478 29.786 30.300 -0.060 0.000 0.864 251 R HN 0.291 nan 8.270 nan 0.000 0.440 252 V N 1.427 121.250 119.914 -0.151 0.000 2.343 252 V HA -0.232 3.887 4.120 -0.002 0.000 0.247 252 V C 2.285 178.282 176.094 -0.162 0.000 1.051 252 V CA 1.441 63.657 62.300 -0.140 0.000 1.036 252 V CB -0.387 31.351 31.823 -0.141 0.000 0.654 252 V HN 0.248 nan 8.190 nan 0.000 0.451 253 I N -0.092 120.325 120.570 -0.256 0.000 2.179 253 I HA -0.278 3.891 4.170 -0.002 0.000 0.242 253 I C 2.539 178.577 176.117 -0.130 0.000 1.088 253 I CA 1.842 63.005 61.300 -0.229 0.000 1.357 253 I CB -1.141 36.639 38.000 -0.368 0.000 1.051 253 I HN 0.440 nan 8.210 nan 0.000 0.409 254 Q N 0.516 120.246 119.800 -0.118 0.000 2.124 254 Q HA -0.142 4.197 4.340 -0.002 0.000 0.202 254 Q C 2.338 178.301 176.000 -0.061 0.000 0.977 254 Q CA 1.404 57.164 55.803 -0.073 0.000 0.850 254 Q CB 0.211 28.913 28.738 -0.060 0.000 0.901 254 Q HN 0.314 nan 8.270 nan 0.000 0.429 255 V N 0.675 120.549 119.914 -0.066 0.000 2.358 255 V HA -0.262 3.857 4.120 -0.002 0.000 0.246 255 V C 2.323 178.389 176.094 -0.047 0.000 1.047 255 V CA 1.707 63.975 62.300 -0.053 0.000 1.035 255 V CB -1.036 30.755 31.823 -0.053 0.000 0.658 255 V HN 0.509 nan 8.190 nan 0.000 0.452 256 A N 0.166 122.954 122.820 -0.054 0.000 1.883 256 A HA -0.196 4.123 4.320 -0.002 0.000 0.217 256 A C 2.442 180.008 177.584 -0.030 0.000 1.186 256 A CA 2.361 54.373 52.037 -0.041 0.000 0.624 256 A CB -0.886 18.087 19.000 -0.046 0.000 0.822 256 A HN 0.586 nan 8.150 nan 0.000 0.444 257 A N -0.682 122.118 122.820 -0.034 0.000 1.902 257 A HA 0.098 4.417 4.320 -0.002 0.000 0.217 257 A C 2.407 179.977 177.584 -0.024 0.000 1.181 257 A CA 2.003 54.025 52.037 -0.025 0.000 0.623 257 A CB -1.350 17.632 19.000 -0.030 0.000 0.818 257 A HN 0.791 nan 8.150 nan 0.000 0.443 258 G N -1.247 107.535 108.800 -0.029 0.000 2.448 258 G HA2 -0.016 3.943 3.960 -0.002 0.000 0.218 258 G HA3 -0.016 3.943 3.960 -0.002 0.000 0.218 258 G C 1.661 176.547 174.900 -0.023 0.000 1.135 258 G CA 1.177 46.261 45.100 -0.026 0.000 0.784 258 G HN 0.501 nan 8.290 nan 0.000 0.543 259 S N 0.303 115.989 115.700 -0.024 0.000 2.446 259 S HA 0.018 4.487 4.470 -0.002 0.000 0.225 259 S C 2.308 176.898 174.600 -0.018 0.000 1.016 259 S CA 0.921 59.108 58.200 -0.021 0.000 0.943 259 S CB 0.034 63.219 63.200 -0.024 0.000 0.786 259 S HN 0.621 nan 8.310 nan 0.000 0.508 260 S N 3.512 119.203 115.700 -0.015 0.000 3.145 260 S HA 0.088 4.557 4.470 -0.002 0.000 0.174 260 S C 1.011 175.608 174.600 -0.004 0.000 0.981 260 S CA 0.155 58.350 58.200 -0.008 0.000 1.620 260 S CB -0.621 62.579 63.200 -0.001 0.000 0.569 260 S HN 0.455 nan 8.310 nan 0.000 0.523 261 N N 1.434 120.136 118.700 0.004 0.000 2.276 261 N HA 0.187 4.926 4.740 -0.002 0.000 0.212 261 N C 0.321 175.828 175.510 -0.005 0.000 1.127 261 N CA -0.001 53.052 53.050 0.004 0.000 0.834 261 N CB -0.751 37.746 38.487 0.017 0.000 1.014 261 N HN 0.695 nan 8.380 nan 0.000 0.491 262 L N -0.637 120.580 121.223 -0.011 0.000 3.865 262 L HA -0.283 4.056 4.340 -0.002 0.000 0.408 262 L C -0.052 176.804 176.870 -0.022 0.000 1.209 262 L CA 0.501 55.330 54.840 -0.018 0.000 0.940 262 L CB -1.651 40.397 42.059 -0.018 0.000 1.971 262 L HN 0.474 nan 8.230 nan 0.000 0.899 263 K N -0.009 120.378 120.400 -0.020 0.000 2.380 263 K HA 0.380 4.698 4.320 -0.002 0.000 0.267 263 K C 0.350 176.926 176.600 -0.040 0.000 0.990 263 K CA -0.546 55.724 56.287 -0.029 0.000 0.946 263 K CB 0.453 32.940 32.500 -0.022 0.000 0.937 263 K HN 0.012 nan 8.250 nan 0.000 0.491 264 R N 0.967 121.433 120.500 -0.056 0.000 2.543 264 R HA 0.218 4.557 4.340 -0.002 0.000 0.277 264 R C -0.630 175.627 176.300 -0.073 0.000 1.074 264 R CA -0.307 55.751 56.100 -0.070 0.000 1.076 264 R CB 0.906 31.150 30.300 -0.094 0.000 0.993 264 R HN 0.466 nan 8.270 nan 0.000 0.459 265 V N 1.375 121.250 119.914 -0.064 0.000 2.709 265 V HA 0.636 4.755 4.120 -0.002 0.000 0.308 265 V C -0.433 175.635 176.094 -0.044 0.000 1.062 265 V CA -0.901 61.371 62.300 -0.047 0.000 0.901 265 V CB 2.153 33.958 31.823 -0.030 0.000 1.003 265 V HN 0.974 nan 8.190 nan 0.000 0.425 266 T N 2.179 116.720 114.554 -0.022 0.000 2.916 266 T HA 0.847 5.196 4.350 -0.002 0.000 0.298 266 T C -1.102 173.641 174.700 0.071 0.000 1.031 266 T CA -0.661 61.438 62.100 -0.001 0.000 0.993 266 T CB 1.551 70.398 68.868 -0.035 0.000 1.045 266 T HN 0.421 nan 8.240 nan 0.000 0.454 267 L N 1.908 123.186 121.223 0.091 0.000 2.386 267 L HA 0.637 4.976 4.340 -0.002 0.000 0.271 267 L C -0.295 176.663 176.870 0.146 0.000 0.993 267 L CA -0.923 54.020 54.840 0.171 0.000 0.819 267 L CB 2.268 44.430 42.059 0.171 0.000 1.294 267 L HN 0.617 nan 8.230 nan 0.000 0.414 268 E N 4.474 124.767 120.200 0.156 0.000 2.346 268 E HA 0.438 4.786 4.350 -0.002 0.000 0.239 268 E C -0.648 176.015 176.600 0.104 0.000 0.943 268 E CA -0.190 56.290 56.400 0.133 0.000 0.751 268 E CB 1.559 31.357 29.700 0.163 0.000 1.241 268 E HN 0.480 nan 8.360 nan 0.000 0.423 269 L N -0.120 121.182 121.223 0.132 0.000 2.891 269 L HA 0.600 4.939 4.340 -0.002 0.000 0.216 269 L C 1.345 178.261 176.870 0.076 0.000 1.209 269 L CA -0.904 54.016 54.840 0.133 0.000 0.957 269 L CB 0.079 42.252 42.059 0.189 0.000 1.876 269 L HN 0.319 nan 8.230 nan 0.000 0.532 270 G N -1.857 106.969 108.800 0.045 0.000 2.525 270 G HA2 0.608 4.567 3.960 -0.002 0.000 0.287 270 G HA3 0.608 4.567 3.960 -0.002 0.000 0.287 270 G C -0.638 174.036 174.900 -0.375 0.000 1.350 270 G CA 0.040 45.066 45.100 -0.124 0.000 1.039 270 G HN 0.829 nan 8.290 nan 0.000 0.513 271 G N -1.847 106.551 108.800 -0.669 0.000 2.606 271 G HA2 0.495 4.454 3.960 -0.002 0.000 0.300 271 G HA3 0.495 4.454 3.960 -0.002 0.000 0.300 271 G C -1.509 173.009 174.900 -0.637 0.000 1.360 271 G CA -0.561 44.039 45.100 -0.833 0.000 0.783 271 G HN 0.606 nan 8.290 nan 0.000 0.484 272 K N 0.546 120.803 120.400 -0.239 0.000 3.262 272 K HA 0.440 4.759 4.320 -0.002 0.000 0.166 272 K C -0.262 176.400 176.600 0.103 0.000 1.091 272 K CA -0.326 55.960 56.287 -0.001 0.000 0.798 272 K CB 0.274 32.870 32.500 0.159 0.000 0.953 272 K HN 0.436 nan 8.250 nan 0.000 0.588 273 S N 3.730 119.502 115.700 0.120 0.000 2.516 273 S HA 0.195 4.664 4.470 -0.002 0.000 0.282 273 S C -2.334 172.405 174.600 0.232 0.000 1.286 273 S CA -0.676 57.643 58.200 0.199 0.000 1.066 273 S CB 0.389 63.771 63.200 0.303 0.000 0.884 273 S HN 0.382 nan 8.310 nan 0.000 0.491 274 P HA 0.170 nan 4.420 nan 0.000 0.287 274 P C -1.074 176.412 177.300 0.311 0.000 1.281 274 P CA -0.548 62.746 63.100 0.323 0.000 0.781 274 P CB 0.426 32.294 31.700 0.280 0.000 0.903 275 N N 4.058 122.926 118.700 0.281 0.000 2.546 275 N HA 0.277 5.016 4.740 -0.002 0.000 0.238 275 N C -0.425 175.224 175.510 0.232 0.000 0.984 275 N CA -0.625 52.571 53.050 0.242 0.000 0.935 275 N CB 0.276 38.767 38.487 0.007 0.000 1.122 275 N HN 0.334 nan 8.380 nan 0.000 0.510 276 I N 4.762 125.479 120.570 0.245 0.000 2.301 276 I HA 0.215 4.384 4.170 -0.002 0.000 0.292 276 I C -0.108 176.162 176.117 0.254 0.000 1.046 276 I CA -0.579 60.827 61.300 0.176 0.000 1.282 276 I CB 0.786 38.787 38.000 0.002 0.000 1.409 276 I HN 0.358 nan 8.210 nan 0.000 0.484 277 I N 7.145 127.843 120.570 0.214 0.000 2.307 277 I HA 0.288 4.457 4.170 -0.002 0.000 0.287 277 I C 0.311 176.594 176.117 0.276 0.000 1.054 277 I CA -0.498 60.901 61.300 0.164 0.000 1.218 277 I CB 0.622 38.505 38.000 -0.196 0.000 1.398 277 I HN 0.491 nan 8.210 nan 0.000 0.475 278 M N 3.660 123.441 119.600 0.301 0.000 2.198 278 M HA 0.136 4.615 4.480 -0.002 0.000 0.315 278 M C 1.666 178.061 176.300 0.158 0.000 1.134 278 M CA 0.064 55.523 55.300 0.265 0.000 1.171 278 M CB 0.451 33.191 32.600 0.235 0.000 1.413 278 M HN 0.622 nan 8.290 nan 0.000 0.467 279 S N 0.294 116.047 115.700 0.089 0.000 2.447 279 S HA -0.137 4.332 4.470 -0.002 0.000 0.233 279 S C 0.750 175.405 174.600 0.090 0.000 1.006 279 S CA 1.125 59.363 58.200 0.063 0.000 0.957 279 S CB -0.569 62.641 63.200 0.016 0.000 0.773 279 S HN 0.749 nan 8.310 nan 0.000 0.507 280 D N 1.856 122.318 120.400 0.103 0.000 2.325 280 D HA 0.408 5.047 4.640 -0.002 0.000 0.225 280 D C 0.476 176.859 176.300 0.139 0.000 1.096 280 D CA -0.002 54.059 54.000 0.103 0.000 0.844 280 D CB -0.341 40.510 40.800 0.084 0.000 0.925 280 D HN 0.490 nan 8.370 nan 0.000 0.513 281 A N 0.297 123.226 122.820 0.182 0.000 2.304 281 A HA 0.287 4.605 4.320 -0.002 0.000 0.271 281 A C 0.014 177.745 177.584 0.244 0.000 1.091 281 A CA -0.559 51.630 52.037 0.253 0.000 0.812 281 A CB 0.352 19.554 19.000 0.337 0.000 1.056 281 A HN 0.070 nan 8.150 nan 0.000 0.489 282 D N 1.802 122.382 120.400 0.299 0.000 2.348 282 D HA 0.124 4.763 4.640 -0.002 0.000 0.259 282 D C 1.090 177.569 176.300 0.298 0.000 1.296 282 D CA -0.108 54.055 54.000 0.273 0.000 0.931 282 D CB 0.187 41.166 40.800 0.297 0.000 1.067 282 D HN 0.424 nan 8.370 nan 0.000 0.503 283 M N 3.569 123.298 119.600 0.214 0.000 2.151 283 M HA -0.239 4.240 4.480 -0.002 0.000 0.256 283 M C 1.206 177.596 176.300 0.150 0.000 1.072 283 M CA 1.888 57.300 55.300 0.187 0.000 1.090 283 M CB -0.368 32.308 32.600 0.127 0.000 1.294 283 M HN 0.418 nan 8.290 nan 0.000 0.415 284 D N -1.299 119.184 120.400 0.139 0.000 2.106 284 D HA -0.280 4.359 4.640 -0.002 0.000 0.191 284 D C 1.907 178.323 176.300 0.192 0.000 0.997 284 D CA 1.890 55.961 54.000 0.118 0.000 0.834 284 D CB -0.636 40.238 40.800 0.123 0.000 0.956 284 D HN 0.680 nan 8.370 nan 0.000 0.448 285 W N 1.740 123.085 121.300 0.075 0.000 2.354 285 W HA -0.186 4.473 4.660 -0.002 0.000 0.315 285 W C 2.408 179.007 176.519 0.134 0.000 1.206 285 W CA 1.466 58.886 57.345 0.124 0.000 1.290 285 W CB -0.040 29.530 29.460 0.183 0.000 1.152 285 W HN -0.076 nan 8.180 nan 0.000 0.489 286 A N 0.177 123.087 122.820 0.149 0.000 1.933 286 A HA -0.178 4.141 4.320 -0.002 0.000 0.218 286 A C 1.997 179.508 177.584 -0.122 0.000 1.175 286 A CA 2.086 54.008 52.037 -0.193 0.000 0.628 286 A CB -1.106 17.934 19.000 0.067 0.000 0.814 286 A HN 0.178 nan 8.150 nan 0.000 0.444 287 V N -0.270 119.597 119.914 -0.080 0.000 2.307 287 V HA -0.201 3.918 4.120 -0.002 0.000 0.245 287 V C 2.597 178.556 176.094 -0.225 0.000 1.045 287 V CA 2.356 64.445 62.300 -0.351 0.000 1.024 287 V CB -0.586 30.960 31.823 -0.462 0.000 0.651 287 V HN 0.666 nan 8.190 nan 0.000 0.449 288 E N -0.269 119.823 120.200 -0.181 0.000 2.106 288 E HA -0.174 4.175 4.350 -0.002 0.000 0.192 288 E C 2.282 178.791 176.600 -0.152 0.000 0.984 288 E CA 1.079 57.394 56.400 -0.141 0.000 0.806 288 E CB -0.154 29.475 29.700 -0.119 0.000 0.750 288 E HN 0.467 nan 8.360 nan 0.000 0.458 289 Q N -0.451 119.128 119.800 -0.367 0.000 2.123 289 Q HA 0.042 4.381 4.340 -0.002 0.000 0.199 289 Q C 2.095 177.996 176.000 -0.165 0.000 0.966 289 Q CA 1.299 56.901 55.803 -0.334 0.000 0.845 289 Q CB -0.365 28.078 28.738 -0.491 0.000 0.907 289 Q HN 0.358 nan 8.270 nan 0.000 0.439 290 A N 0.133 122.823 122.820 -0.216 0.000 1.930 290 A HA -0.225 4.094 4.320 -0.002 0.000 0.217 290 A C 1.930 179.514 177.584 -0.000 0.000 1.175 290 A CA 1.868 53.830 52.037 -0.124 0.000 0.627 290 A CB -0.726 18.351 19.000 0.129 0.000 0.815 290 A HN 0.447 nan 8.150 nan 0.000 0.443 291 H N -1.523 117.551 119.070 0.007 0.000 2.321 291 H HA -0.140 4.414 4.556 -0.002 0.000 0.300 291 H C 1.692 177.159 175.328 0.232 0.000 1.087 291 H CA 2.173 58.323 56.048 0.171 0.000 1.319 291 H CB -0.430 29.375 29.762 0.072 0.000 1.379 291 H HN 0.466 nan 8.280 nan 0.000 0.501 292 F N 0.733 120.697 119.950 0.022 0.000 2.102 292 F HA -0.138 4.388 4.527 -0.002 0.000 0.298 292 F C 2.546 178.315 175.800 -0.051 0.000 1.105 292 F CA 1.495 59.485 58.000 -0.017 0.000 1.239 292 F CB -0.711 38.246 39.000 -0.073 0.000 0.991 292 F HN 0.282 nan 8.300 nan 0.000 0.474 293 A N 0.164 122.884 122.820 -0.166 0.000 1.986 293 A HA -0.209 4.110 4.320 -0.002 0.000 0.220 293 A C 2.122 179.472 177.584 -0.390 0.000 1.171 293 A CA 2.175 53.932 52.037 -0.467 0.000 0.640 293 A CB -0.972 17.404 19.000 -1.040 0.000 0.811 293 A HN 0.622 nan 8.150 nan 0.000 0.451 294 L N -3.283 117.730 121.223 -0.349 0.000 2.347 294 L HA 0.312 4.651 4.340 -0.002 0.000 0.196 294 L C 1.920 178.511 176.870 -0.465 0.000 1.072 294 L CA 0.624 55.213 54.840 -0.418 0.000 0.817 294 L CB 0.017 41.741 42.059 -0.558 0.000 1.029 294 L HN 0.262 nan 8.230 nan 0.000 0.478 295 F N -0.317 119.448 119.950 -0.309 0.000 2.699 295 F HA -0.034 4.492 4.527 -0.002 0.000 0.298 295 F C 0.975 176.644 175.800 -0.218 0.000 1.154 295 F CA 0.144 57.965 58.000 -0.299 0.000 1.457 295 F CB -0.410 38.296 39.000 -0.490 0.000 1.106 295 F HN -0.025 nan 8.300 nan 0.000 0.585 296 F N 1.958 121.720 119.950 -0.314 0.000 2.607 296 F HA -0.017 4.509 4.527 -0.002 0.000 0.374 296 F C 1.183 176.859 175.800 -0.206 0.000 1.104 296 F CA -0.330 57.454 58.000 -0.360 0.000 1.296 296 F CB 0.166 38.728 39.000 -0.730 0.000 1.085 296 F HN 0.064 nan 8.300 nan 0.000 0.584 297 N N 3.753 121.960 118.700 -0.821 0.000 2.714 297 N HA -0.298 4.441 4.740 -0.002 0.000 0.253 297 N C -0.066 175.164 175.510 -0.466 0.000 1.024 297 N CA 1.367 53.931 53.050 -0.810 0.000 0.726 297 N CB -0.979 36.759 38.487 -1.248 0.000 0.908 297 N HN 0.784 nan 8.380 nan 0.000 0.542 298 Q N -1.833 117.819 119.800 -0.247 0.000 2.461 298 Q HA -0.183 4.156 4.340 -0.002 0.000 0.264 298 Q C 1.246 177.142 176.000 -0.173 0.000 1.085 298 Q CA 2.297 58.021 55.803 -0.131 0.000 1.006 298 Q CB -1.809 26.858 28.738 -0.119 0.000 1.437 298 Q HN 1.213 nan 8.270 nan 0.000 0.514 299 G N -1.135 107.516 108.800 -0.249 0.000 2.189 299 G HA2 -0.393 3.565 3.960 -0.002 0.000 0.267 299 G HA3 -0.393 3.565 3.960 -0.002 0.000 0.267 299 G C 0.119 174.710 174.900 -0.514 0.000 0.975 299 G CA 0.439 45.350 45.100 -0.316 0.000 0.644 299 G HN 0.473 nan 8.290 nan 0.000 0.537 300 Q N -0.036 119.371 119.800 -0.655 0.000 3.247 300 Q HA 0.477 4.816 4.340 -0.002 0.000 0.326 300 Q C 0.035 175.340 176.000 -1.159 0.000 1.402 300 Q CA 0.050 55.105 55.803 -1.246 0.000 0.994 300 Q CB 0.606 28.995 28.738 -0.582 0.000 1.647 300 Q HN 0.420 nan 8.270 nan 0.000 0.523 301 C N 0.064 118.857 119.300 -0.845 0.000 2.535 301 C HA 0.312 4.771 4.460 -0.002 0.000 0.319 301 C C 2.033 177.115 174.990 0.153 0.000 1.171 301 C CA -0.741 58.215 59.018 -0.105 0.000 1.394 301 C CB 0.220 28.055 27.740 0.159 0.000 1.990 301 C HN 0.977 nan 8.230 nan 0.000 0.466 302 C N 2.017 121.553 119.300 0.394 0.000 2.403 302 C HA -0.097 4.362 4.460 -0.002 0.000 0.277 302 C C 2.031 177.235 174.990 0.357 0.000 1.248 302 C CA 1.675 60.945 59.018 0.421 0.000 1.762 302 C CB -2.415 25.536 27.740 0.351 0.000 2.014 302 C HN 1.027 nan 8.230 nan 0.000 0.486 303 C N 1.440 121.027 119.300 0.478 0.000 2.435 303 C HA 0.738 5.196 4.460 -0.002 0.000 0.326 303 C C 1.282 176.581 174.990 0.516 0.000 1.328 303 C CA -0.892 58.438 59.018 0.520 0.000 1.741 303 C CB -2.588 25.627 27.740 0.791 0.000 1.998 303 C HN 0.760 nan 8.230 nan 0.000 0.585 304 A N 1.116 124.131 122.820 0.326 0.000 2.546 304 A HA 0.469 4.788 4.320 -0.002 0.000 0.243 304 A C 1.116 178.788 177.584 0.147 0.000 1.063 304 A CA 0.778 52.928 52.037 0.188 0.000 0.757 304 A CB -0.107 18.893 19.000 -0.001 0.000 0.991 304 A HN 1.092 nan 8.150 nan 0.000 0.503 305 G N 2.040 110.829 108.800 -0.018 0.000 2.778 305 G HA2 0.329 4.288 3.960 -0.002 0.000 0.287 305 G HA3 0.329 4.288 3.960 -0.002 0.000 0.287 305 G C 0.866 175.696 174.900 -0.116 0.000 0.747 305 G CA 0.356 45.393 45.100 -0.104 0.000 1.961 305 G HN 1.133 nan 8.290 nan 0.000 0.539 306 S N 1.183 116.858 115.700 -0.043 0.000 2.631 306 S HA 0.183 4.652 4.470 -0.002 0.000 0.217 306 S C 0.950 175.510 174.600 -0.068 0.000 0.958 306 S CA -0.301 57.851 58.200 -0.081 0.000 0.920 306 S CB 0.417 63.575 63.200 -0.069 0.000 0.776 306 S HN 0.446 nan 8.310 nan 0.000 0.517 307 R N 1.818 122.297 120.500 -0.036 0.000 2.513 307 R HA 0.252 4.591 4.340 -0.002 0.000 0.283 307 R C -1.206 175.033 176.300 -0.101 0.000 1.535 307 R CA -0.096 55.938 56.100 -0.109 0.000 1.315 307 R CB 1.153 31.459 30.300 0.010 0.000 1.163 307 R HN 0.153 nan 8.270 nan 0.000 0.573 308 T N 3.579 118.047 114.554 -0.144 0.000 2.863 308 T HA 0.238 4.587 4.350 -0.002 0.000 0.299 308 T C -0.030 174.606 174.700 -0.107 0.000 0.973 308 T CA -0.014 62.040 62.100 -0.077 0.000 0.994 308 T CB -0.256 68.582 68.868 -0.051 0.000 0.961 308 T HN 0.132 nan 8.240 nan 0.000 0.552 309 F N 2.445 122.393 119.950 -0.002 0.000 2.427 309 F HA 0.441 4.967 4.527 -0.002 0.000 0.352 309 F C 0.429 176.348 175.800 0.198 0.000 1.100 309 F CA -0.707 57.349 58.000 0.093 0.000 1.191 309 F CB 0.775 39.704 39.000 -0.118 0.000 1.128 309 F HN 0.175 nan 8.300 nan 0.000 0.533 310 V N 3.612 123.815 119.914 0.482 0.000 2.588 310 V HA 0.258 4.377 4.120 -0.002 0.000 0.304 310 V C -0.197 175.946 176.094 0.082 0.000 1.042 310 V CA -1.138 61.292 62.300 0.218 0.000 0.877 310 V CB 1.624 33.388 31.823 -0.098 0.000 0.996 310 V HN 0.567 nan 8.190 nan 0.000 0.425 311 Q N 2.912 122.542 119.800 -0.283 0.000 2.330 311 Q HA 0.029 4.368 4.340 -0.002 0.000 0.279 311 Q C 1.434 177.270 176.000 -0.274 0.000 1.024 311 Q CA 0.368 55.712 55.803 -0.766 0.000 0.900 311 Q CB 1.179 29.620 28.738 -0.496 0.000 1.221 311 Q HN 1.022 nan 8.270 nan 0.000 0.396 312 E N 2.659 122.689 120.200 -0.284 0.000 2.130 312 E HA -0.269 4.080 4.350 -0.002 0.000 0.196 312 E C 0.340 176.938 176.600 -0.003 0.000 0.998 312 E CA 1.629 57.972 56.400 -0.096 0.000 0.806 312 E CB 0.062 29.685 29.700 -0.130 0.000 0.738 312 E HN 0.539 nan 8.360 nan 0.000 0.459 313 D N 1.262 121.638 120.400 -0.039 0.000 2.178 313 D HA -0.111 4.528 4.640 -0.002 0.000 0.201 313 D C 2.029 178.357 176.300 0.047 0.000 0.980 313 D CA 1.486 55.489 54.000 0.004 0.000 0.842 313 D CB -0.064 40.729 40.800 -0.011 0.000 0.948 313 D HN 0.607 nan 8.370 nan 0.000 0.472 314 I N -3.098 117.506 120.570 0.058 0.000 4.025 314 I HA 0.170 4.339 4.170 -0.002 0.000 0.336 314 I C 1.774 177.973 176.117 0.137 0.000 1.390 314 I CA -0.541 60.816 61.300 0.095 0.000 1.099 314 I CB -0.148 37.912 38.000 0.100 0.000 1.049 314 I HN -0.217 nan 8.210 nan 0.000 0.394 315 Y N 2.887 123.205 120.300 0.030 0.000 2.030 315 Y HA -0.322 4.227 4.550 -0.002 0.000 0.274 315 Y C 2.156 178.125 175.900 0.115 0.000 1.153 315 Y CA 2.429 60.563 58.100 0.057 0.000 1.115 315 Y CB -0.094 38.374 38.460 0.014 0.000 0.969 315 Y HN 0.227 nan 8.280 nan 0.000 0.488 316 D N 0.011 120.498 120.400 0.145 0.000 2.104 316 D HA -0.234 4.405 4.640 -0.002 0.000 0.194 316 D C 2.065 178.358 176.300 -0.012 0.000 0.994 316 D CA 1.765 55.796 54.000 0.052 0.000 0.830 316 D CB -0.527 40.349 40.800 0.126 0.000 0.959 316 D HN 0.627 nan 8.370 nan 0.000 0.452 317 E N -0.305 119.913 120.200 0.031 0.000 2.051 317 E HA -0.186 4.163 4.350 -0.002 0.000 0.192 317 E C 2.108 178.701 176.600 -0.011 0.000 0.991 317 E CA 0.541 56.950 56.400 0.015 0.000 0.799 317 E CB -0.231 29.494 29.700 0.042 0.000 0.748 317 E HN 0.218 nan 8.360 nan 0.000 0.449 318 F N 0.839 120.722 119.950 -0.113 0.000 2.095 318 F HA -0.234 4.292 4.527 -0.002 0.000 0.298 318 F C 2.123 177.816 175.800 -0.178 0.000 1.104 318 F CA 1.484 59.405 58.000 -0.132 0.000 1.232 318 F CB -0.238 38.684 39.000 -0.130 0.000 0.987 318 F HN -0.108 nan 8.300 nan 0.000 0.475 319 V N 0.426 120.305 119.914 -0.059 0.000 2.255 319 V HA -0.340 3.779 4.120 -0.002 0.000 0.247 319 V C 2.356 178.365 176.094 -0.142 0.000 1.051 319 V CA 2.342 64.557 62.300 -0.141 0.000 1.018 319 V CB -0.842 30.797 31.823 -0.305 0.000 0.641 319 V HN 0.422 nan 8.190 nan 0.000 0.445 320 E N 0.052 120.181 120.200 -0.119 0.000 2.070 320 E HA -0.289 4.060 4.350 -0.002 0.000 0.197 320 E C 2.470 178.987 176.600 -0.138 0.000 1.004 320 E CA 1.786 58.128 56.400 -0.097 0.000 0.805 320 E CB -0.081 29.580 29.700 -0.065 0.000 0.744 320 E HN 0.513 nan 8.360 nan 0.000 0.451 321 R N -0.200 120.184 120.500 -0.192 0.000 2.081 321 R HA -0.062 4.277 4.340 -0.002 0.000 0.235 321 R C 2.639 178.765 176.300 -0.290 0.000 1.131 321 R CA 1.482 57.438 56.100 -0.239 0.000 0.960 321 R CB -0.159 29.968 30.300 -0.288 0.000 0.856 321 R HN 0.065 nan 8.270 nan 0.000 0.436 322 S N 0.223 115.706 115.700 -0.361 0.000 2.383 322 S HA -0.071 4.398 4.470 -0.002 0.000 0.227 322 S C 2.054 176.570 174.600 -0.140 0.000 1.026 322 S CA 0.996 59.027 58.200 -0.281 0.000 0.981 322 S CB -0.008 63.033 63.200 -0.266 0.000 0.818 322 S HN 0.069 nan 8.310 nan 0.000 0.472 323 V N 1.964 121.808 119.914 -0.116 0.000 2.427 323 V HA -0.149 3.970 4.120 -0.002 0.000 0.248 323 V C 2.606 178.633 176.094 -0.111 0.000 1.051 323 V CA 1.561 63.814 62.300 -0.080 0.000 1.048 323 V CB -1.157 30.628 31.823 -0.063 0.000 0.666 323 V HN 0.524 nan 8.190 nan 0.000 0.456 324 A N 0.489 123.228 122.820 -0.135 0.000 1.902 324 A HA -0.244 4.075 4.320 -0.002 0.000 0.217 324 A C 2.317 179.790 177.584 -0.186 0.000 1.181 324 A CA 2.110 54.063 52.037 -0.139 0.000 0.623 324 A CB -0.504 18.416 19.000 -0.133 0.000 0.818 324 A HN 0.448 nan 8.150 nan 0.000 0.443 325 R N 0.213 120.561 120.500 -0.253 0.000 2.075 325 R HA 0.017 4.356 4.340 -0.002 0.000 0.232 325 R C 2.109 178.135 176.300 -0.456 0.000 1.126 325 R CA 1.909 57.768 56.100 -0.402 0.000 0.963 325 R CB -0.903 29.076 30.300 -0.535 0.000 0.858 325 R HN 0.384 nan 8.270 nan 0.000 0.435 326 A N 0.572 123.211 122.820 -0.302 0.000 1.898 326 A HA -0.115 4.204 4.320 -0.002 0.000 0.216 326 A C 2.004 179.464 177.584 -0.207 0.000 1.181 326 A CA 1.562 53.446 52.037 -0.257 0.000 0.620 326 A CB -0.383 18.540 19.000 -0.129 0.000 0.819 326 A HN 0.363 nan 8.150 nan 0.000 0.442 327 K N 0.350 120.658 120.400 -0.153 0.000 2.147 327 K HA -0.108 4.211 4.320 -0.002 0.000 0.205 327 K C 2.187 178.719 176.600 -0.113 0.000 1.049 327 K CA 1.557 57.776 56.287 -0.113 0.000 0.936 327 K CB -0.148 32.298 32.500 -0.091 0.000 0.722 327 K HN 0.667 nan 8.250 nan 0.000 0.446 328 S N 0.644 116.260 115.700 -0.139 0.000 2.527 328 S HA -0.051 4.418 4.470 -0.002 0.000 0.222 328 S C 0.921 175.455 174.600 -0.110 0.000 0.985 328 S CA -0.147 57.981 58.200 -0.119 0.000 0.921 328 S CB -0.136 62.987 63.200 -0.127 0.000 0.772 328 S HN 0.162 nan 8.310 nan 0.000 0.529 329 R N 2.197 122.617 120.500 -0.135 0.000 2.446 329 R HA 0.164 4.503 4.340 -0.002 0.000 0.325 329 R C -0.944 175.325 176.300 -0.052 0.000 0.997 329 R CA -0.122 55.925 56.100 -0.088 0.000 1.010 329 R CB -0.002 30.230 30.300 -0.115 0.000 0.946 329 R HN 0.159 nan 8.270 nan 0.000 0.422 330 V N 6.435 126.334 119.914 -0.025 0.000 2.446 330 V HA 0.036 4.155 4.120 -0.002 0.000 0.276 330 V C 0.253 176.350 176.094 0.005 0.000 1.030 330 V CA -0.045 62.246 62.300 -0.015 0.000 1.033 330 V CB 1.032 32.850 31.823 -0.008 0.000 0.993 330 V HN 0.456 nan 8.190 nan 0.000 0.477 331 V N 5.176 125.088 119.914 -0.004 0.000 2.435 331 V HA 0.981 5.100 4.120 -0.002 0.000 0.290 331 V C 0.663 176.718 176.094 -0.066 0.000 1.030 331 V CA 0.572 62.889 62.300 0.029 0.000 0.881 331 V CB 1.015 32.872 31.823 0.057 0.000 0.983 331 V HN 1.137 nan 8.190 nan 0.000 0.445 332 G N 3.450 112.219 108.800 -0.051 0.000 2.335 332 G HA2 0.143 4.102 3.960 -0.002 0.000 0.291 332 G HA3 0.143 4.102 3.960 -0.002 0.000 0.291 332 G C -1.025 173.849 174.900 -0.044 0.000 1.261 332 G CA -0.878 44.083 45.100 -0.232 0.000 0.871 332 G HN 0.571 nan 8.290 nan 0.000 0.491 333 N N 2.009 120.674 118.700 -0.060 0.000 2.374 333 N HA 0.125 4.864 4.740 -0.002 0.000 0.269 333 N C -0.530 175.037 175.510 0.096 0.000 1.310 333 N CA -1.073 52.026 53.050 0.082 0.000 0.877 333 N CB 1.367 39.896 38.487 0.069 0.000 1.096 333 N HN 0.164 nan 8.380 nan 0.000 0.484 334 P HA -0.163 nan 4.420 nan 0.000 0.220 334 P C 0.874 178.102 177.300 -0.119 0.000 1.144 334 P CA 1.349 64.404 63.100 -0.075 0.000 0.800 334 P CB -0.039 31.526 31.700 -0.225 0.000 0.772 335 F N -0.311 119.683 119.950 0.073 0.000 2.743 335 F HA 0.087 4.613 4.527 -0.002 0.000 0.297 335 F C 1.357 177.176 175.800 0.031 0.000 1.131 335 F CA -0.057 57.964 58.000 0.035 0.000 1.426 335 F CB -0.027 38.946 39.000 -0.045 0.000 1.116 335 F HN -0.138 nan 8.300 nan 0.000 0.583 336 D N 0.461 120.971 120.400 0.184 0.000 2.325 336 D HA -0.003 4.636 4.640 -0.002 0.000 0.251 336 D C 1.264 177.628 176.300 0.108 0.000 1.196 336 D CA 0.237 54.305 54.000 0.113 0.000 0.866 336 D CB 1.351 42.189 40.800 0.064 0.000 1.101 336 D HN 0.161 nan 8.370 nan 0.000 0.476 337 S N 3.815 119.580 115.700 0.110 0.000 2.423 337 S HA -0.279 4.190 4.470 -0.002 0.000 0.238 337 S C 1.699 176.345 174.600 0.077 0.000 1.028 337 S CA 1.103 59.367 58.200 0.106 0.000 1.000 337 S CB -0.034 63.220 63.200 0.090 0.000 0.797 337 S HN 0.503 nan 8.310 nan 0.000 0.487 338 K N 1.460 121.894 120.400 0.056 0.000 2.148 338 K HA 0.050 4.368 4.320 -0.002 0.000 0.204 338 K C 0.217 176.842 176.600 0.041 0.000 1.050 338 K CA 0.855 57.165 56.287 0.038 0.000 0.942 338 K CB -0.629 31.883 32.500 0.020 0.000 0.724 338 K HN 0.352 nan 8.250 nan 0.000 0.446 339 T N 1.757 116.341 114.554 0.049 0.000 2.831 339 T HA -0.029 4.320 4.350 -0.002 0.000 0.291 339 T C 0.507 175.248 174.700 0.067 0.000 0.981 339 T CA 0.368 62.499 62.100 0.053 0.000 1.174 339 T CB 0.752 69.657 68.868 0.061 0.000 0.929 339 T HN 0.273 nan 8.240 nan 0.000 0.532 340 E N 1.858 122.098 120.200 0.066 0.000 2.340 340 E HA 0.062 4.411 4.350 -0.002 0.000 0.198 340 E C 0.823 177.477 176.600 0.090 0.000 0.961 340 E CA 0.176 56.628 56.400 0.087 0.000 0.905 340 E CB 0.568 30.318 29.700 0.083 0.000 0.884 340 E HN 0.560 nan 8.360 nan 0.000 0.491 341 Q N 0.247 120.096 119.800 0.081 0.000 2.274 341 Q HA 0.419 4.758 4.340 -0.002 0.000 0.268 341 Q C -0.614 175.469 176.000 0.138 0.000 1.015 341 Q CA -0.591 55.265 55.803 0.088 0.000 0.775 341 Q CB 1.805 30.597 28.738 0.091 0.000 1.256 341 Q HN 0.141 nan 8.270 nan 0.000 0.442 342 G N 3.140 111.994 108.800 0.090 0.000 2.574 342 G HA2 0.600 4.558 3.960 -0.002 0.000 0.248 342 G HA3 0.600 4.558 3.960 -0.002 0.000 0.248 342 G C -2.536 172.338 174.900 -0.043 0.000 1.422 342 G CA -0.902 44.273 45.100 0.125 0.000 1.051 342 G HN 0.556 nan 8.290 nan 0.000 0.560 343 P HA 0.241 nan 4.420 nan 0.000 0.280 343 P C -0.907 176.198 177.300 -0.324 0.000 1.272 343 P CA -0.438 62.172 63.100 -0.817 0.000 0.819 343 P CB 1.161 32.047 31.700 -1.357 0.000 1.122 344 Q N -0.006 119.685 119.800 -0.182 0.000 2.382 344 Q HA 0.073 4.412 4.340 -0.002 0.000 0.229 344 Q C 1.389 177.281 176.000 -0.181 0.000 1.006 344 Q CA -0.451 55.294 55.803 -0.098 0.000 0.916 344 Q CB 0.321 29.080 28.738 0.035 0.000 1.235 344 Q HN 0.209 nan 8.270 nan 0.000 0.512 345 V N 0.657 120.379 119.914 -0.320 0.000 2.282 345 V HA -0.249 3.870 4.120 -0.002 0.000 0.249 345 V C 0.414 176.262 176.094 -0.411 0.000 1.057 345 V CA 2.857 64.879 62.300 -0.463 0.000 1.032 345 V CB -0.090 31.120 31.823 -1.021 0.000 0.645 345 V HN 1.013 nan 8.190 nan 0.000 0.447 346 D N -3.555 116.524 120.400 -0.535 0.000 2.759 346 D HA 0.131 4.770 4.640 -0.002 0.000 0.321 346 D C 0.689 176.355 176.300 -1.057 0.000 1.267 346 D CA -0.057 53.523 54.000 -0.700 0.000 0.933 346 D CB 0.702 41.215 40.800 -0.478 0.000 1.431 346 D HN 0.021 nan 8.370 nan 0.000 0.504 347 E N -0.600 118.894 120.200 -1.176 0.000 2.077 347 E HA -0.165 4.184 4.350 -0.002 0.000 0.193 347 E C 1.250 177.696 176.600 -0.256 0.000 0.989 347 E CA 1.882 57.822 56.400 -0.767 0.000 0.800 347 E CB -0.077 29.392 29.700 -0.386 0.000 0.746 347 E HN 0.523 nan 8.360 nan 0.000 0.452 348 T N 1.186 115.604 114.554 -0.228 0.000 2.635 348 T HA -0.197 4.152 4.350 -0.002 0.000 0.267 348 T C 1.815 176.473 174.700 -0.071 0.000 1.040 348 T CA 1.363 63.395 62.100 -0.114 0.000 1.156 348 T CB -0.212 68.596 68.868 -0.101 0.000 0.863 348 T HN 0.160 nan 8.240 nan 0.000 0.430 349 Q N 0.059 119.793 119.800 -0.109 0.000 2.084 349 Q HA -0.034 4.305 4.340 -0.002 0.000 0.202 349 Q C 2.089 178.123 176.000 0.056 0.000 0.978 349 Q CA 1.182 56.979 55.803 -0.010 0.000 0.844 349 Q CB -0.784 27.906 28.738 -0.081 0.000 0.898 349 Q HN 0.553 nan 8.270 nan 0.000 0.426 350 F N 2.243 122.097 119.950 -0.161 0.000 2.065 350 F HA -0.275 4.251 4.527 -0.002 0.000 0.298 350 F C 1.920 177.707 175.800 -0.022 0.000 1.112 350 F CA 1.611 59.562 58.000 -0.082 0.000 1.212 350 F CB -0.047 38.871 39.000 -0.137 0.000 0.975 350 F HN -0.035 nan 8.300 nan 0.000 0.476 351 K N 0.566 120.938 120.400 -0.046 0.000 2.026 351 K HA -0.201 4.118 4.320 -0.002 0.000 0.208 351 K C 2.189 178.722 176.600 -0.112 0.000 1.048 351 K CA 1.499 57.709 56.287 -0.127 0.000 0.929 351 K CB -0.805 31.670 32.500 -0.042 0.000 0.713 351 K HN 0.317 nan 8.250 nan 0.000 0.439 352 K N 1.004 121.374 120.400 -0.050 0.000 2.103 352 K HA -0.095 4.224 4.320 -0.002 0.000 0.207 352 K C 2.218 178.843 176.600 0.042 0.000 1.048 352 K CA 1.049 57.312 56.287 -0.040 0.000 0.930 352 K CB -0.091 32.432 32.500 0.038 0.000 0.716 352 K HN 0.048 nan 8.250 nan 0.000 0.444 353 I N 0.967 121.594 120.570 0.096 0.000 2.202 353 I HA -0.290 3.879 4.170 -0.002 0.000 0.242 353 I C 2.147 178.317 176.117 0.088 0.000 1.091 353 I CA 0.964 62.365 61.300 0.168 0.000 1.368 353 I CB -0.156 37.912 38.000 0.114 0.000 1.058 353 I HN 0.150 nan 8.210 nan 0.000 0.410 354 L N 0.367 121.546 121.223 -0.073 0.000 2.131 354 L HA -0.149 4.190 4.340 -0.002 0.000 0.210 354 L C 2.641 179.490 176.870 -0.035 0.000 1.092 354 L CA 1.474 56.254 54.840 -0.100 0.000 0.759 354 L CB -1.139 40.765 42.059 -0.258 0.000 0.903 354 L HN 0.336 nan 8.230 nan 0.000 0.435 355 G N -1.098 107.660 108.800 -0.071 0.000 2.418 355 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.217 355 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.217 355 G C 1.398 176.259 174.900 -0.065 0.000 1.158 355 G CA 0.492 45.526 45.100 -0.110 0.000 0.771 355 G HN 0.312 nan 8.290 nan 0.000 0.545 356 Y N 0.376 120.680 120.300 0.006 0.000 2.242 356 Y HA 0.021 4.570 4.550 -0.002 0.000 0.291 356 Y C 2.755 178.676 175.900 0.035 0.000 1.137 356 Y CA 0.423 58.531 58.100 0.014 0.000 1.181 356 Y CB -0.011 38.468 38.460 0.031 0.000 0.989 356 Y HN 0.116 nan 8.280 nan 0.000 0.527 357 I N -0.071 120.652 120.570 0.256 0.000 2.179 357 I HA -0.345 3.824 4.170 -0.002 0.000 0.242 357 I C 1.944 178.207 176.117 0.244 0.000 1.088 357 I CA 1.131 62.624 61.300 0.322 0.000 1.357 357 I CB -0.405 37.739 38.000 0.241 0.000 1.051 357 I HN 0.288 nan 8.210 nan 0.000 0.409 358 N N 0.543 119.319 118.700 0.128 0.000 2.069 358 N HA -0.153 4.586 4.740 -0.002 0.000 0.191 358 N C 1.840 177.376 175.510 0.043 0.000 1.031 358 N CA 1.906 55.001 53.050 0.076 0.000 0.852 358 N CB -0.617 37.884 38.487 0.024 0.000 1.018 358 N HN 0.280 nan 8.380 nan 0.000 0.423 359 T N -0.215 114.354 114.554 0.025 0.000 2.833 359 T HA -0.075 4.274 4.350 -0.002 0.000 0.269 359 T C 1.822 176.482 174.700 -0.067 0.000 1.054 359 T CA 1.342 63.440 62.100 -0.003 0.000 1.135 359 T CB -0.631 68.257 68.868 0.033 0.000 0.869 359 T HN 0.405 nan 8.240 nan 0.000 0.466 360 G N 1.602 110.309 108.800 -0.154 0.000 2.404 360 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.215 360 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.215 360 G C 1.612 176.290 174.900 -0.371 0.000 1.174 360 G CA 0.660 45.443 45.100 -0.529 0.000 0.780 360 G HN 0.426 nan 8.290 nan 0.000 0.537 361 K N -0.348 120.021 120.400 -0.052 0.000 2.057 361 K HA -0.062 4.257 4.320 -0.002 0.000 0.207 361 K C 2.599 179.219 176.600 0.033 0.000 1.049 361 K CA 1.271 57.624 56.287 0.109 0.000 0.931 361 K CB -0.152 32.458 32.500 0.184 0.000 0.714 361 K HN 0.136 nan 8.250 nan 0.000 0.440 362 Q N 1.349 121.154 119.800 0.008 0.000 2.124 362 Q HA -0.145 4.194 4.340 -0.002 0.000 0.202 362 Q C 1.209 177.200 176.000 -0.015 0.000 0.977 362 Q CA 1.622 57.426 55.803 0.001 0.000 0.850 362 Q CB 0.086 28.822 28.738 -0.003 0.000 0.901 362 Q HN 0.312 nan 8.270 nan 0.000 0.429 363 E N -1.840 118.333 120.200 -0.044 0.000 2.482 363 E HA 0.067 4.416 4.350 -0.002 0.000 0.196 363 E C 0.595 177.172 176.600 -0.039 0.000 1.047 363 E CA 0.436 56.808 56.400 -0.047 0.000 0.869 363 E CB 0.118 29.775 29.700 -0.072 0.000 0.836 363 E HN 0.523 nan 8.360 nan 0.000 0.520 364 G N 0.911 109.695 108.800 -0.026 0.000 2.159 364 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.227 364 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.227 364 G C 0.306 175.213 174.900 0.012 0.000 0.986 364 G CA -0.091 45.011 45.100 0.002 0.000 0.651 364 G HN 0.436 nan 8.290 nan 0.000 0.523 365 A N 0.222 123.019 122.820 -0.038 0.000 2.440 365 A HA 0.590 4.909 4.320 -0.002 0.000 0.251 365 A C 0.664 178.383 177.584 0.225 0.000 1.089 365 A CA 0.560 52.596 52.037 -0.001 0.000 0.779 365 A CB 0.368 19.176 19.000 -0.319 0.000 1.022 365 A HN 0.509 nan 8.150 nan 0.000 0.492 366 K N 2.562 123.119 120.400 0.261 0.000 2.315 366 K HA 0.207 4.526 4.320 -0.002 0.000 0.291 366 K C -0.595 176.185 176.600 0.300 0.000 1.074 366 K CA -0.427 56.008 56.287 0.248 0.000 0.936 366 K CB 0.002 32.602 32.500 0.166 0.000 1.049 366 K HN 0.581 nan 8.250 nan 0.000 0.471 367 L N 6.643 128.007 121.223 0.236 0.000 2.485 367 L HA 0.050 4.389 4.340 -0.002 0.000 0.279 367 L C 0.341 177.159 176.870 -0.086 0.000 1.124 367 L CA 0.604 55.387 54.840 -0.096 0.000 0.888 367 L CB 0.285 42.301 42.059 -0.072 0.000 1.217 367 L HN 0.771 nan 8.230 nan 0.000 0.464 368 L N 4.655 125.802 121.223 -0.127 0.000 2.354 368 L HA 0.176 4.515 4.340 -0.002 0.000 0.212 368 L C 0.630 177.453 176.870 -0.078 0.000 1.091 368 L CA 0.328 55.131 54.840 -0.062 0.000 0.828 368 L CB -0.165 41.880 42.059 -0.024 0.000 0.973 368 L HN 0.819 nan 8.230 nan 0.000 0.461 369 C N -3.130 116.096 119.300 -0.124 0.000 3.312 369 C HA 0.754 5.213 4.460 -0.002 0.000 0.332 369 C C 0.766 175.690 174.990 -0.109 0.000 1.340 369 C CA -0.573 58.390 59.018 -0.092 0.000 1.265 369 C CB 0.872 28.575 27.740 -0.063 0.000 1.563 369 C HN 0.627 nan 8.230 nan 0.000 0.471 370 G N 0.851 109.612 108.800 -0.065 0.000 2.574 370 G HA2 0.321 4.280 3.960 -0.002 0.000 0.286 370 G HA3 0.321 4.280 3.960 -0.002 0.000 0.286 370 G C 1.319 176.183 174.900 -0.060 0.000 1.212 370 G CA 2.260 47.335 45.100 -0.041 0.000 0.979 370 G HN 3.351 nan 8.290 nan 0.000 0.557 371 G N -1.704 107.067 108.800 -0.047 0.000 2.131 371 G HA2 0.479 4.438 3.960 -0.002 0.000 0.223 371 G HA3 0.479 4.438 3.960 -0.002 0.000 0.223 371 G C 1.372 176.278 174.900 0.009 0.000 0.990 371 G CA 0.849 45.926 45.100 -0.038 0.000 0.671 371 G HN 2.679 nan 8.290 nan 0.000 0.521 372 G N -1.235 107.578 108.800 0.022 0.000 2.682 372 G HA2 0.643 4.602 3.960 -0.002 0.000 0.303 372 G HA3 0.643 4.602 3.960 -0.002 0.000 0.303 372 G C -0.450 174.490 174.900 0.067 0.000 1.341 372 G CA -0.693 44.424 45.100 0.030 0.000 0.784 372 G HN 0.675 nan 8.290 nan 0.000 0.497 373 I N 1.319 121.945 120.570 0.093 0.000 2.588 373 I HA 0.284 4.452 4.170 -0.002 0.000 0.283 373 I C 1.512 177.729 176.117 0.166 0.000 1.119 373 I CA 0.007 61.426 61.300 0.198 0.000 1.419 373 I CB 1.680 39.838 38.000 0.263 0.000 1.394 373 I HN 0.593 nan 8.210 nan 0.000 0.562 374 A N 5.197 128.143 122.820 0.210 0.000 2.147 374 A HA 0.604 4.923 4.320 -0.002 0.000 0.211 374 A C 0.844 178.466 177.584 0.063 0.000 1.160 374 A CA 0.714 52.828 52.037 0.127 0.000 0.781 374 A CB 0.102 19.191 19.000 0.147 0.000 0.842 374 A HN 0.803 nan 8.150 nan 0.000 0.475 375 A N -0.090 122.800 122.820 0.115 0.000 2.574 375 A HA 0.506 4.825 4.320 -0.002 0.000 0.297 375 A C -0.381 177.250 177.584 0.078 0.000 1.062 375 A CA 0.018 52.069 52.037 0.022 0.000 0.686 375 A CB 0.603 19.516 19.000 -0.144 0.000 1.285 375 A HN 0.219 nan 8.150 nan 0.000 0.403 376 D N 0.351 120.767 120.400 0.027 0.000 2.336 376 D HA 0.045 4.684 4.640 -0.002 0.000 0.229 376 D C 0.464 176.767 176.300 0.004 0.000 1.061 376 D CA 0.349 54.369 54.000 0.033 0.000 0.875 376 D CB 0.464 41.274 40.800 0.017 0.000 0.904 376 D HN 0.458 nan 8.370 nan 0.000 0.525 377 R N -0.096 120.400 120.500 -0.007 0.000 2.584 377 R HA 0.458 4.797 4.340 -0.002 0.000 0.276 377 R C -0.316 175.976 176.300 -0.014 0.000 1.046 377 R CA 0.138 56.206 56.100 -0.053 0.000 0.906 377 R CB 1.793 32.064 30.300 -0.048 0.000 1.215 377 R HN 0.080 nan 8.270 nan 0.000 0.449 378 G N 1.988 110.618 108.800 -0.285 0.000 2.757 378 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.638 378 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.638 378 G C -1.078 173.293 174.900 -0.881 0.000 1.344 378 G CA -0.346 44.429 45.100 -0.542 0.000 0.855 378 G HN 0.584 nan 8.290 nan 0.000 0.537 379 Y N -0.144 119.728 120.300 -0.714 0.000 2.813 379 Y HA 0.519 5.068 4.550 -0.002 0.000 0.378 379 Y C 0.631 176.195 175.900 -0.559 0.000 1.023 379 Y CA -0.740 56.761 58.100 -0.999 0.000 1.567 379 Y CB 0.045 38.041 38.460 -0.773 0.000 1.492 379 Y HN 0.330 nan 8.280 nan 0.000 0.533 380 F N 1.680 121.594 119.950 -0.059 0.000 2.420 380 F HA 0.442 4.968 4.527 -0.002 0.000 0.352 380 F C 0.203 176.181 175.800 0.296 0.000 1.108 380 F CA -0.666 57.401 58.000 0.111 0.000 1.162 380 F CB 0.575 39.589 39.000 0.023 0.000 1.118 380 F HN 0.033 nan 8.300 nan 0.000 0.510 381 I N 2.769 123.578 120.570 0.400 0.000 2.509 381 I HA 0.255 4.424 4.170 -0.002 0.000 0.293 381 I C -0.519 175.723 176.117 0.208 0.000 1.020 381 I CA -1.042 60.435 61.300 0.295 0.000 1.088 381 I CB 1.933 40.069 38.000 0.226 0.000 1.267 381 I HN 0.514 nan 8.210 nan 0.000 0.430 382 Q N 5.830 125.720 119.800 0.150 0.000 2.337 382 Q HA 0.183 4.522 4.340 -0.002 0.000 0.270 382 Q C -2.309 173.758 176.000 0.111 0.000 1.002 382 Q CA -1.554 54.309 55.803 0.100 0.000 0.888 382 Q CB 0.098 28.870 28.738 0.056 0.000 1.222 382 Q HN 0.257 nan 8.270 nan 0.000 0.400 383 P HA -0.044 nan 4.420 nan 0.000 0.260 383 P C -1.085 176.319 177.300 0.174 0.000 1.207 383 P CA 0.481 63.677 63.100 0.160 0.000 0.780 383 P CB 0.474 32.052 31.700 -0.203 0.000 0.789 384 T N 2.964 117.672 114.554 0.257 0.000 2.867 384 T HA 0.485 4.833 4.350 -0.002 0.000 0.282 384 T C -0.146 174.600 174.700 0.077 0.000 1.000 384 T CA -0.437 61.700 62.100 0.061 0.000 1.042 384 T CB 0.988 69.837 68.868 -0.032 0.000 0.973 384 T HN -0.041 nan 8.240 nan 0.000 0.465 385 V N 3.337 123.197 119.914 -0.090 0.000 2.577 385 V HA 0.521 4.640 4.120 -0.002 0.000 0.303 385 V C -1.116 174.855 176.094 -0.205 0.000 1.042 385 V CA -0.913 61.366 62.300 -0.035 0.000 0.872 385 V CB 1.465 33.320 31.823 0.053 0.000 0.998 385 V HN 0.842 nan 8.190 nan 0.000 0.423 386 F N 2.199 122.182 119.950 0.055 0.000 2.458 386 F HA 0.778 5.304 4.527 -0.002 0.000 0.336 386 F C 0.870 176.706 175.800 0.061 0.000 1.114 386 F CA -0.346 57.682 58.000 0.048 0.000 0.987 386 F CB 2.202 41.219 39.000 0.029 0.000 1.130 386 F HN 0.611 nan 8.300 nan 0.000 0.458 387 G N 0.815 109.781 108.800 0.275 0.000 2.471 387 G HA2 0.371 4.330 3.960 -0.002 0.000 0.332 387 G HA3 0.371 4.330 3.960 -0.002 0.000 0.332 387 G C -0.577 174.465 174.900 0.237 0.000 1.176 387 G CA -0.601 44.649 45.100 0.250 0.000 0.949 387 G HN 0.716 nan 8.290 nan 0.000 0.488 388 D N -1.072 119.482 120.400 0.257 0.000 2.772 388 D HA -0.166 4.473 4.640 -0.002 0.000 0.233 388 D C 0.639 176.975 176.300 0.060 0.000 1.143 388 D CA 0.667 54.735 54.000 0.114 0.000 0.700 388 D CB -1.198 39.651 40.800 0.082 0.000 1.076 388 D HN 0.212 nan 8.370 nan 0.000 0.430 389 V N 0.874 120.822 119.914 0.056 0.000 2.637 389 V HA 0.020 4.138 4.120 -0.002 0.000 0.296 389 V C 0.911 176.985 176.094 -0.033 0.000 1.046 389 V CA 0.168 62.464 62.300 -0.007 0.000 1.066 389 V CB 1.590 33.396 31.823 -0.028 0.000 0.968 389 V HN 0.044 nan 8.190 nan 0.000 0.483 390 Q N 2.178 121.957 119.800 -0.034 0.000 2.257 390 Q HA 0.315 4.654 4.340 -0.002 0.000 0.262 390 Q C 0.545 176.535 176.000 -0.016 0.000 0.997 390 Q CA -0.727 55.066 55.803 -0.017 0.000 0.873 390 Q CB 1.411 30.144 28.738 -0.008 0.000 1.312 390 Q HN 0.660 nan 8.270 nan 0.000 0.450 391 D N 1.429 121.838 120.400 0.016 0.000 2.133 391 D HA -0.139 4.500 4.640 -0.002 0.000 0.195 391 D C 1.518 177.831 176.300 0.023 0.000 0.997 391 D CA 1.786 55.809 54.000 0.038 0.000 0.840 391 D CB -0.129 40.719 40.800 0.081 0.000 0.947 391 D HN 0.834 nan 8.370 nan 0.000 0.452 392 G N -0.184 108.625 108.800 0.015 0.000 2.598 392 G HA2 -0.070 3.889 3.960 -0.002 0.000 0.215 392 G HA3 -0.070 3.889 3.960 -0.002 0.000 0.215 392 G C 0.762 175.660 174.900 -0.002 0.000 1.131 392 G CA -0.054 45.051 45.100 0.009 0.000 0.785 392 G HN 0.181 nan 8.290 nan 0.000 0.539 393 M N 0.466 120.057 119.600 -0.016 0.000 2.243 393 M HA 0.147 4.626 4.480 -0.002 0.000 0.341 393 M C 1.816 178.103 176.300 -0.021 0.000 1.130 393 M CA -0.121 55.159 55.300 -0.033 0.000 1.162 393 M CB 0.948 33.506 32.600 -0.070 0.000 1.497 393 M HN -0.074 nan 8.290 nan 0.000 0.456 394 T N 2.077 116.626 114.554 -0.009 0.000 2.720 394 T HA -0.117 4.232 4.350 -0.002 0.000 0.268 394 T C 1.537 176.243 174.700 0.010 0.000 1.037 394 T CA 1.690 63.812 62.100 0.037 0.000 1.144 394 T CB -0.472 68.451 68.868 0.090 0.000 0.864 394 T HN 0.766 nan 8.240 nan 0.000 0.444 395 I N -0.343 120.196 120.570 -0.052 0.000 3.083 395 I HA 0.207 4.376 4.170 -0.002 0.000 0.273 395 I C 2.116 178.167 176.117 -0.110 0.000 1.297 395 I CA 0.785 62.010 61.300 -0.124 0.000 1.452 395 I CB -0.372 37.511 38.000 -0.194 0.000 1.078 395 I HN 0.088 nan 8.210 nan 0.000 0.484 396 A N 0.755 123.533 122.820 -0.070 0.000 2.348 396 A HA 0.265 4.584 4.320 -0.002 0.000 0.224 396 A C 2.011 179.597 177.584 0.004 0.000 1.227 396 A CA -0.082 51.926 52.037 -0.049 0.000 0.885 396 A CB 0.003 18.971 19.000 -0.054 0.000 0.933 396 A HN 0.398 nan 8.150 nan 0.000 0.506 397 K N -0.397 120.012 120.400 0.016 0.000 2.462 397 K HA 0.175 4.494 4.320 -0.002 0.000 0.201 397 K C -0.251 176.417 176.600 0.114 0.000 1.268 397 K CA 0.227 56.553 56.287 0.065 0.000 0.933 397 K CB 0.854 33.382 32.500 0.047 0.000 1.162 397 K HN 0.408 nan 8.250 nan 0.000 0.527 398 E N 1.796 122.027 120.200 0.053 0.000 2.191 398 E HA 0.108 4.457 4.350 -0.002 0.000 0.274 398 E C -1.081 175.465 176.600 -0.089 0.000 0.948 398 E CA -0.386 56.052 56.400 0.064 0.000 0.802 398 E CB 1.937 31.704 29.700 0.112 0.000 1.137 398 E HN 0.052 nan 8.360 nan 0.000 0.397 399 E N 3.282 123.484 120.200 0.002 0.000 2.159 399 E HA -0.002 4.347 4.350 -0.002 0.000 0.272 399 E C 0.385 176.895 176.600 -0.149 0.000 1.138 399 E CA 0.008 56.367 56.400 -0.068 0.000 0.915 399 E CB 0.274 29.936 29.700 -0.063 0.000 1.028 399 E HN 0.535 nan 8.360 nan 0.000 0.423 400 I N 4.381 124.802 120.570 -0.248 0.000 2.500 400 I HA -0.109 4.060 4.170 -0.002 0.000 0.252 400 I C 0.544 176.750 176.117 0.148 0.000 1.142 400 I CA 0.094 61.229 61.300 -0.275 0.000 1.451 400 I CB -0.013 37.804 38.000 -0.304 0.000 1.093 400 I HN 0.673 nan 8.210 nan 0.000 0.430 401 F N 1.759 121.674 119.950 -0.059 0.000 3.067 401 F HA -0.194 4.332 4.527 -0.002 0.000 0.279 401 F C 0.513 176.336 175.800 0.037 0.000 0.945 401 F CA 0.668 58.673 58.000 0.009 0.000 0.948 401 F CB -1.349 37.703 39.000 0.087 0.000 0.898 401 F HN 0.162 nan 8.300 nan 0.000 0.746 402 G N -0.563 108.243 108.800 0.010 0.000 2.727 402 G HA2 0.626 4.585 3.960 -0.002 0.000 0.289 402 G HA3 0.626 4.585 3.960 -0.002 0.000 0.289 402 G C -2.952 171.901 174.900 -0.079 0.000 1.418 402 G CA -0.700 44.399 45.100 -0.001 0.000 0.818 402 G HN -0.136 nan 8.290 nan 0.000 0.486 403 P HA 0.238 nan 4.420 nan 0.000 0.232 403 P C -0.585 176.699 177.300 -0.028 0.000 1.738 403 P CA 0.011 63.115 63.100 0.007 0.000 0.948 403 P CB 0.094 31.957 31.700 0.272 0.000 1.943 404 V N 2.833 122.645 119.914 -0.170 0.000 2.409 404 V HA 0.337 4.456 4.120 -0.002 0.000 0.290 404 V C 0.314 176.313 176.094 -0.159 0.000 1.017 404 V CA -0.687 61.576 62.300 -0.061 0.000 0.841 404 V CB 1.872 33.744 31.823 0.081 0.000 1.003 404 V HN 0.280 nan 8.190 nan 0.000 0.426 405 M N 4.129 123.644 119.600 -0.143 0.000 2.233 405 M HA 0.543 5.022 4.480 -0.002 0.000 0.355 405 M C -0.717 175.615 176.300 0.053 0.000 1.191 405 M CA -0.208 55.019 55.300 -0.122 0.000 1.101 405 M CB 1.237 33.791 32.600 -0.078 0.000 1.592 405 M HN 0.640 nan 8.290 nan 0.000 0.461 406 Q N 5.281 125.086 119.800 0.008 0.000 2.341 406 Q HA 0.539 4.878 4.340 -0.002 0.000 0.268 406 Q C -1.341 174.654 176.000 -0.008 0.000 1.013 406 Q CA 0.041 55.864 55.803 0.033 0.000 0.798 406 Q CB 1.643 30.358 28.738 -0.038 0.000 1.253 406 Q HN 0.693 nan 8.270 nan 0.000 0.457 407 I N 4.074 124.679 120.570 0.059 0.000 2.328 407 I HA 0.342 4.511 4.170 -0.002 0.000 0.287 407 I C -0.934 175.246 176.117 0.106 0.000 1.012 407 I CA -0.845 60.498 61.300 0.071 0.000 1.195 407 I CB 0.636 38.716 38.000 0.133 0.000 1.350 407 I HN 0.312 nan 8.210 nan 0.000 0.464 408 L N 6.723 127.926 121.223 -0.033 0.000 2.331 408 L HA 0.512 4.851 4.340 -0.002 0.000 0.275 408 L C 0.026 176.993 176.870 0.162 0.000 1.022 408 L CA -0.414 54.396 54.840 -0.050 0.000 0.812 408 L CB 1.215 43.021 42.059 -0.422 0.000 1.257 408 L HN 0.464 nan 8.230 nan 0.000 0.435 409 K N 2.217 122.673 120.400 0.093 0.000 2.123 409 K HA 0.711 5.030 4.320 -0.002 0.000 0.259 409 K C -1.328 175.414 176.600 0.237 0.000 0.960 409 K CA -0.451 55.865 56.287 0.048 0.000 0.872 409 K CB 1.230 33.441 32.500 -0.482 0.000 1.079 409 K HN 0.544 nan 8.250 nan 0.000 0.440 410 F N 0.843 120.844 119.950 0.084 0.000 2.685 410 F HA 0.446 4.972 4.527 -0.002 0.000 0.315 410 F C 0.045 175.880 175.800 0.057 0.000 1.126 410 F CA -0.910 57.150 58.000 0.099 0.000 0.950 410 F CB 1.559 40.667 39.000 0.181 0.000 1.360 410 F HN 0.547 nan 8.300 nan 0.000 0.469 411 K N 0.008 120.433 120.400 0.042 0.000 2.313 411 K HA 0.246 4.565 4.320 -0.002 0.000 0.215 411 K C 0.312 176.924 176.600 0.021 0.000 1.109 411 K CA 0.918 57.149 56.287 -0.093 0.000 0.895 411 K CB 0.259 32.752 32.500 -0.012 0.000 1.234 411 K HN 0.900 nan 8.250 nan 0.000 0.463 412 T N -1.716 112.961 114.554 0.204 0.000 2.912 412 T HA 0.252 4.601 4.350 -0.002 0.000 0.280 412 T C 1.222 176.112 174.700 0.316 0.000 0.989 412 T CA -0.786 61.431 62.100 0.195 0.000 0.995 412 T CB 1.327 70.256 68.868 0.102 0.000 1.077 412 T HN 0.228 nan 8.240 nan 0.000 0.531 413 I N 0.169 120.853 120.570 0.190 0.000 2.353 413 I HA -0.036 4.133 4.170 -0.002 0.000 0.248 413 I C 2.242 178.428 176.117 0.116 0.000 1.119 413 I CA 1.226 62.614 61.300 0.147 0.000 1.417 413 I CB -0.061 37.960 38.000 0.036 0.000 1.078 413 I HN 0.766 nan 8.210 nan 0.000 0.421 414 E N 0.688 120.945 120.200 0.096 0.000 2.110 414 E HA -0.284 4.065 4.350 -0.002 0.000 0.193 414 E C 1.941 178.576 176.600 0.058 0.000 0.988 414 E CA 1.377 57.845 56.400 0.112 0.000 0.804 414 E CB -0.171 29.577 29.700 0.080 0.000 0.745 414 E HN 0.511 nan 8.360 nan 0.000 0.458 415 E N 0.420 120.658 120.200 0.063 0.000 2.023 415 E HA -0.203 4.146 4.350 -0.002 0.000 0.196 415 E C 2.125 178.687 176.600 -0.064 0.000 1.003 415 E CA 1.356 57.783 56.400 0.046 0.000 0.809 415 E CB -0.133 29.648 29.700 0.135 0.000 0.755 415 E HN 0.164 nan 8.360 nan 0.000 0.449 416 V N 0.457 120.261 119.914 -0.183 0.000 2.490 416 V HA -0.196 3.922 4.120 -0.002 0.000 0.250 416 V C 2.290 178.095 176.094 -0.481 0.000 1.061 416 V CA 1.408 63.361 62.300 -0.578 0.000 1.064 416 V CB 0.021 31.152 31.823 -1.153 0.000 0.670 416 V HN 0.230 nan 8.190 nan 0.000 0.461 417 V N 0.499 120.270 119.914 -0.238 0.000 2.270 417 V HA -0.134 3.985 4.120 -0.002 0.000 0.245 417 V C 2.675 178.665 176.094 -0.173 0.000 1.043 417 V CA 2.203 64.392 62.300 -0.186 0.000 1.014 417 V CB -1.357 30.420 31.823 -0.078 0.000 0.645 417 V HN 0.616 nan 8.190 nan 0.000 0.447 418 G N -0.562 108.171 108.800 -0.112 0.000 2.422 418 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.218 418 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.218 418 G C 1.760 176.610 174.900 -0.084 0.000 1.146 418 G CA 0.558 45.612 45.100 -0.076 0.000 0.769 418 G HN 0.432 nan 8.290 nan 0.000 0.547 419 R N 0.264 120.687 120.500 -0.128 0.000 2.090 419 R HA 0.156 4.495 4.340 -0.002 0.000 0.228 419 R C 2.984 179.215 176.300 -0.116 0.000 1.110 419 R CA 0.931 56.986 56.100 -0.076 0.000 0.973 419 R CB -0.222 30.067 30.300 -0.018 0.000 0.869 419 R HN 0.341 nan 8.270 nan 0.000 0.440 420 A N 1.463 124.068 122.820 -0.359 0.000 1.898 420 A HA -0.118 4.201 4.320 -0.002 0.000 0.216 420 A C 1.632 179.160 177.584 -0.094 0.000 1.181 420 A CA 1.230 53.091 52.037 -0.293 0.000 0.620 420 A CB -0.282 18.459 19.000 -0.432 0.000 0.819 420 A HN 0.202 nan 8.150 nan 0.000 0.442 421 N N 0.452 119.087 118.700 -0.108 0.000 2.494 421 N HA -0.070 4.669 4.740 -0.002 0.000 0.182 421 N C 0.278 175.777 175.510 -0.019 0.000 1.076 421 N CA 0.382 53.395 53.050 -0.061 0.000 0.908 421 N CB -0.439 38.003 38.487 -0.076 0.000 0.967 421 N HN 0.374 nan 8.380 nan 0.000 0.449 422 N N 0.926 119.622 118.700 -0.006 0.000 3.050 422 N HA 0.046 4.785 4.740 -0.002 0.000 0.289 422 N C -1.326 174.206 175.510 0.036 0.000 1.209 422 N CA 0.133 53.191 53.050 0.014 0.000 1.154 422 N CB -0.221 38.279 38.487 0.022 0.000 1.444 422 N HN -0.118 nan 8.380 nan 0.000 0.529 423 S N -0.841 114.878 115.700 0.031 0.000 2.547 423 S HA 0.309 4.778 4.470 -0.002 0.000 0.270 423 S C 0.864 175.465 174.600 0.002 0.000 1.150 423 S CA -0.525 57.700 58.200 0.042 0.000 0.850 423 S CB 0.570 63.840 63.200 0.117 0.000 1.118 423 S HN 0.423 nan 8.310 nan 0.000 0.461 424 T N 0.243 114.747 114.554 -0.084 0.000 3.081 424 T HA 0.268 4.617 4.350 -0.002 0.000 0.255 424 T C 0.554 175.193 174.700 -0.102 0.000 1.113 424 T CA 0.471 62.488 62.100 -0.139 0.000 1.082 424 T CB -0.416 68.305 68.868 -0.244 0.000 0.939 424 T HN 0.543 nan 8.240 nan 0.000 0.506 425 Y N 0.704 121.024 120.300 0.033 0.000 2.326 425 Y HA 0.555 5.104 4.550 -0.001 0.000 0.324 425 Y C 1.350 177.270 175.900 0.034 0.000 1.291 425 Y CA -0.754 57.369 58.100 0.039 0.000 1.348 425 Y CB 1.429 39.918 38.460 0.048 0.000 1.294 425 Y HN 0.151 nan 8.280 nan 0.000 0.525 426 G N 1.061 109.994 108.800 0.222 0.000 5.515 426 G HA2 0.066 4.025 3.960 -0.002 0.000 0.198 426 G HA3 0.066 4.025 3.960 -0.002 0.000 0.198 426 G C -0.225 174.684 174.900 0.016 0.000 0.858 426 G CA -0.294 44.860 45.100 0.090 0.000 0.634 426 G HN 0.529 nan 8.290 nan 0.000 0.290 427 L N 0.637 121.863 121.223 0.004 0.000 2.049 427 L HA 0.750 5.088 4.340 -0.002 0.000 0.203 427 L C 1.185 177.933 176.870 -0.203 0.000 1.074 427 L CA 2.298 57.079 54.840 -0.098 0.000 0.749 427 L CB -0.058 41.982 42.059 -0.031 0.000 0.907 427 L HN 0.471 nan 8.230 nan 0.000 0.439 428 A N -2.046 120.721 122.820 -0.088 0.000 2.583 428 A HA 0.906 5.225 4.320 -0.002 0.000 0.289 428 A C -1.422 176.156 177.584 -0.009 0.000 1.151 428 A CA -0.088 51.864 52.037 -0.141 0.000 0.695 428 A CB 1.066 20.073 19.000 0.012 0.000 1.290 428 A HN 0.485 nan 8.150 nan 0.000 0.419 429 A N -1.164 121.648 122.820 -0.014 0.000 2.608 429 A HA 0.960 5.279 4.320 -0.002 0.000 0.292 429 A C -0.715 177.027 177.584 0.264 0.000 1.066 429 A CA 0.101 52.218 52.037 0.135 0.000 0.676 429 A CB 0.737 19.725 19.000 -0.020 0.000 1.277 429 A HN 2.635 nan 8.150 nan 0.000 0.413 430 A N -0.044 123.020 122.820 0.406 0.000 2.515 430 A HA 0.808 5.127 4.320 -0.002 0.000 0.298 430 A C -1.430 176.379 177.584 0.376 0.000 1.059 430 A CA -0.534 51.806 52.037 0.505 0.000 0.698 430 A CB 1.676 21.244 19.000 0.946 0.000 1.289 430 A HN 1.723 nan 8.150 nan 0.000 0.404 431 V N 1.272 121.361 119.914 0.292 0.000 2.577 431 V HA 0.566 4.685 4.120 -0.002 0.000 0.303 431 V C -1.603 174.597 176.094 0.177 0.000 1.042 431 V CA -0.240 62.202 62.300 0.237 0.000 0.872 431 V CB 1.493 33.382 31.823 0.110 0.000 0.998 431 V HN 0.722 nan 8.190 nan 0.000 0.423 432 F N 2.800 122.853 119.950 0.172 0.000 2.434 432 F HA 0.740 5.266 4.527 -0.002 0.000 0.355 432 F C 0.260 176.162 175.800 0.171 0.000 1.115 432 F CA -0.233 57.882 58.000 0.192 0.000 1.010 432 F CB 2.044 41.161 39.000 0.196 0.000 1.234 432 F HN 0.488 nan 8.300 nan 0.000 0.439 433 T N 2.020 116.708 114.554 0.223 0.000 2.886 433 T HA 0.304 4.653 4.350 -0.002 0.000 0.330 433 T C 0.194 174.968 174.700 0.124 0.000 1.488 433 T CA -0.632 61.574 62.100 0.177 0.000 1.054 433 T CB 1.505 70.462 68.868 0.148 0.000 1.348 433 T HN 0.622 nan 8.240 nan 0.000 0.489 434 K N 0.900 121.364 120.400 0.108 0.000 2.361 434 K HA 0.180 4.499 4.320 -0.002 0.000 0.194 434 K C -0.149 176.484 176.600 0.056 0.000 1.032 434 K CA -0.091 56.241 56.287 0.075 0.000 1.048 434 K CB 0.270 32.813 32.500 0.072 0.000 0.842 434 K HN 0.487 nan 8.250 nan 0.000 0.526 435 D N 0.951 121.387 120.400 0.061 0.000 2.312 435 D HA 0.011 4.650 4.640 -0.002 0.000 0.252 435 D C 0.842 177.169 176.300 0.045 0.000 1.150 435 D CA -0.246 53.782 54.000 0.047 0.000 0.870 435 D CB 1.101 41.928 40.800 0.046 0.000 1.153 435 D HN -0.147 nan 8.370 nan 0.000 0.457 436 L N 4.052 125.296 121.223 0.035 0.000 1.989 436 L HA -0.126 4.213 4.340 -0.002 0.000 0.211 436 L C 1.286 178.182 176.870 0.043 0.000 1.071 436 L CA 1.934 56.794 54.840 0.033 0.000 0.749 436 L CB -0.463 41.611 42.059 0.025 0.000 0.890 436 L HN 0.480 nan 8.230 nan 0.000 0.431 437 D N -0.312 120.112 120.400 0.040 0.000 2.149 437 D HA -0.180 4.459 4.640 -0.002 0.000 0.198 437 D C 2.196 178.542 176.300 0.077 0.000 0.990 437 D CA 1.297 55.327 54.000 0.050 0.000 0.839 437 D CB -0.053 40.762 40.800 0.025 0.000 0.948 437 D HN 0.416 nan 8.370 nan 0.000 0.460 438 K N 0.272 120.711 120.400 0.065 0.000 2.097 438 K HA 0.020 4.338 4.320 -0.002 0.000 0.205 438 K C 2.099 178.780 176.600 0.133 0.000 1.050 438 K CA 1.009 57.352 56.287 0.093 0.000 0.938 438 K CB -0.023 32.523 32.500 0.076 0.000 0.718 438 K HN 0.028 nan 8.250 nan 0.000 0.442 439 A N 1.909 124.784 122.820 0.092 0.000 1.902 439 A HA -0.181 4.138 4.320 -0.002 0.000 0.217 439 A C 1.826 179.447 177.584 0.062 0.000 1.181 439 A CA 1.612 53.690 52.037 0.069 0.000 0.623 439 A CB -0.439 18.588 19.000 0.044 0.000 0.818 439 A HN 0.206 nan 8.150 nan 0.000 0.443 440 N N -1.564 117.178 118.700 0.070 0.000 2.188 440 N HA -0.133 4.606 4.740 -0.002 0.000 0.184 440 N C 1.584 177.136 175.510 0.070 0.000 1.018 440 N CA 1.577 54.659 53.050 0.054 0.000 0.858 440 N CB -0.586 37.932 38.487 0.053 0.000 0.989 440 N HN 0.674 nan 8.380 nan 0.000 0.426 441 Y N 1.529 121.823 120.300 -0.009 0.000 2.145 441 Y HA -0.076 4.473 4.550 -0.002 0.000 0.286 441 Y C 2.179 178.062 175.900 -0.028 0.000 1.145 441 Y CA 1.428 59.520 58.100 -0.014 0.000 1.148 441 Y CB -0.396 38.061 38.460 -0.005 0.000 0.981 441 Y HN -0.042 nan 8.280 nan 0.000 0.507 442 L N -0.232 121.053 121.223 0.103 0.000 2.056 442 L HA -0.199 4.140 4.340 -0.002 0.000 0.207 442 L C 2.797 179.600 176.870 -0.110 0.000 1.078 442 L CA 1.551 56.378 54.840 -0.022 0.000 0.749 442 L CB -0.835 41.271 42.059 0.078 0.000 0.901 442 L HN 0.397 nan 8.230 nan 0.000 0.433 443 S N -0.860 114.798 115.700 -0.070 0.000 2.399 443 S HA -0.299 4.170 4.470 -0.002 0.000 0.231 443 S C 1.898 176.414 174.600 -0.140 0.000 1.022 443 S CA 1.477 59.617 58.200 -0.100 0.000 0.983 443 S CB -0.352 62.806 63.200 -0.068 0.000 0.803 443 S HN 0.529 nan 8.310 nan 0.000 0.480 444 Q N 0.954 120.665 119.800 -0.147 0.000 2.123 444 Q HA 0.140 4.479 4.340 -0.002 0.000 0.196 444 Q C 2.269 178.144 176.000 -0.207 0.000 0.958 444 Q CA 0.942 56.651 55.803 -0.156 0.000 0.841 444 Q CB -0.469 28.190 28.738 -0.131 0.000 0.915 444 Q HN 0.683 nan 8.270 nan 0.000 0.455 445 A N 1.099 123.736 122.820 -0.305 0.000 1.898 445 A HA 0.024 4.343 4.320 -0.002 0.000 0.216 445 A C 1.050 178.491 177.584 -0.239 0.000 1.181 445 A CA 0.328 52.170 52.037 -0.325 0.000 0.620 445 A CB -0.603 18.081 19.000 -0.527 0.000 0.819 445 A HN 0.395 nan 8.150 nan 0.000 0.442 446 L N 0.945 122.027 121.223 -0.235 0.000 2.559 446 L HA -0.016 4.322 4.340 -0.002 0.000 0.274 446 L C 0.139 176.833 176.870 -0.294 0.000 1.205 446 L CA -0.029 54.673 54.840 -0.229 0.000 0.907 446 L CB 0.224 42.158 42.059 -0.208 0.000 1.153 446 L HN 0.437 nan 8.230 nan 0.000 0.490 447 Q N 3.685 123.321 119.800 -0.274 0.000 3.150 447 Q HA 0.461 4.800 4.340 -0.002 0.000 0.297 447 Q C -0.254 175.376 176.000 -0.616 0.000 1.382 447 Q CA -0.275 55.303 55.803 -0.375 0.000 1.059 447 Q CB 0.685 29.377 28.738 -0.077 0.000 1.559 447 Q HN 0.700 nan 8.270 nan 0.000 0.548 448 A N -0.506 121.781 122.820 -0.889 0.000 2.454 448 A HA 0.711 5.030 4.320 -0.002 0.000 0.302 448 A C 0.953 177.998 177.584 -0.898 0.000 1.079 448 A CA -0.456 51.157 52.037 -0.707 0.000 0.731 448 A CB 1.237 20.013 19.000 -0.374 0.000 1.299 448 A HN 0.517 nan 8.150 nan 0.000 0.413 449 G N -0.199 108.324 108.800 -0.462 0.000 2.422 449 G HA2 0.291 4.250 3.960 -0.002 0.000 0.218 449 G HA3 0.291 4.250 3.960 -0.002 0.000 0.218 449 G C 0.453 175.129 174.900 -0.372 0.000 1.140 449 G CA 1.582 46.538 45.100 -0.240 0.000 0.775 449 G HN 0.807 nan 8.290 nan 0.000 0.545 450 T N -0.162 114.089 114.554 -0.505 0.000 2.928 450 T HA 0.482 4.831 4.350 -0.002 0.000 0.296 450 T C -1.134 173.139 174.700 -0.712 0.000 1.000 450 T CA -0.402 61.307 62.100 -0.652 0.000 0.989 450 T CB 2.661 70.999 68.868 -0.883 0.000 1.005 450 T HN -0.109 nan 8.240 nan 0.000 0.442 451 V N 4.021 123.591 119.914 -0.574 0.000 2.350 451 V HA 0.396 4.515 4.120 -0.002 0.000 0.285 451 V C -0.592 175.304 176.094 -0.330 0.000 1.014 451 V CA -0.992 61.082 62.300 -0.377 0.000 0.831 451 V CB 0.960 32.643 31.823 -0.233 0.000 1.000 451 V HN 0.766 nan 8.190 nan 0.000 0.433 452 W N 3.782 125.006 121.300 -0.126 0.000 2.365 452 W HA 0.561 5.220 4.660 -0.002 0.000 0.316 452 W C -0.464 175.990 176.519 -0.108 0.000 1.164 452 W CA -0.624 56.642 57.345 -0.132 0.000 1.204 452 W CB 1.806 31.150 29.460 -0.192 0.000 1.213 452 W HN 0.260 nan 8.180 nan 0.000 0.539 453 V N 5.275 125.237 119.914 0.080 0.000 2.334 453 V HA 0.130 4.249 4.120 -0.002 0.000 0.281 453 V C 0.265 176.247 176.094 -0.186 0.000 1.016 453 V CA -0.865 61.401 62.300 -0.058 0.000 0.832 453 V CB 0.922 32.731 31.823 -0.024 0.000 0.999 453 V HN 0.674 nan 8.190 nan 0.000 0.439 454 N N 2.177 120.522 118.700 -0.591 0.000 2.747 454 N HA -0.172 4.567 4.740 -0.002 0.000 0.249 454 N C -0.279 175.066 175.510 -0.275 0.000 1.107 454 N CA 1.243 53.860 53.050 -0.720 0.000 0.707 454 N CB -1.085 37.334 38.487 -0.113 0.000 1.054 454 N HN 1.048 nan 8.380 nan 0.000 0.555 455 C N -3.846 115.243 119.300 -0.352 0.000 3.275 455 C HA 0.771 5.230 4.460 -0.002 0.000 0.340 455 C C -1.219 173.822 174.990 0.086 0.000 1.366 455 C CA -1.313 57.750 59.018 0.074 0.000 1.227 455 C CB 1.708 29.497 27.740 0.083 0.000 1.512 455 C HN 0.253 nan 8.230 nan 0.000 0.461 456 Y N 0.187 120.318 120.300 -0.281 0.000 2.544 456 Y HA 0.499 5.048 4.550 -0.002 0.000 0.342 456 Y C -0.192 175.092 175.900 -1.027 0.000 1.062 456 Y CA 0.502 58.197 58.100 -0.676 0.000 1.023 456 Y CB 1.428 39.792 38.460 -0.160 0.000 1.308 456 Y HN 1.037 nan 8.280 nan 0.000 0.457 457 D N 2.075 121.143 120.400 -2.220 0.000 2.723 457 D HA -0.134 4.505 4.640 -0.002 0.000 0.236 457 D C -1.048 174.598 176.300 -1.091 0.000 1.138 457 D CA 0.854 53.971 54.000 -1.472 0.000 0.676 457 D CB -1.038 39.547 40.800 -0.358 0.000 1.069 457 D HN 0.161 nan 8.370 nan 0.000 0.430 458 V N 1.570 120.811 119.914 -1.121 0.000 2.304 458 V HA 0.291 4.410 4.120 -0.002 0.000 0.262 458 V C 0.559 176.605 176.094 -0.081 0.000 1.061 458 V CA -0.306 61.795 62.300 -0.331 0.000 0.872 458 V CB -0.138 31.624 31.823 -0.102 0.000 1.077 458 V HN 0.014 nan 8.190 nan 0.000 0.480 459 F N 2.373 122.397 119.950 0.124 0.000 2.399 459 F HA 0.765 5.291 4.527 -0.002 0.000 0.334 459 F C 0.894 176.702 175.800 0.014 0.000 1.097 459 F CA -0.468 57.588 58.000 0.093 0.000 1.076 459 F CB 1.887 40.914 39.000 0.046 0.000 1.162 459 F HN 0.473 nan 8.300 nan 0.000 0.495 460 G N 0.454 109.333 108.800 0.131 0.000 2.707 460 G HA2 0.498 4.457 3.960 -0.002 0.000 0.299 460 G HA3 0.498 4.457 3.960 -0.002 0.000 0.299 460 G C 0.164 174.950 174.900 -0.190 0.000 1.442 460 G CA -0.417 44.674 45.100 -0.016 0.000 1.009 460 G HN 0.895 nan 8.290 nan 0.000 0.515 461 A N 1.836 124.470 122.820 -0.310 0.000 2.076 461 A HA -0.100 4.219 4.320 -0.002 0.000 0.220 461 A C 2.179 179.082 177.584 -1.135 0.000 1.160 461 A CA 1.973 53.631 52.037 -0.631 0.000 0.653 461 A CB -0.079 18.599 19.000 -0.537 0.000 0.801 461 A HN 0.663 nan 8.150 nan 0.000 0.455 462 Q N -0.720 118.600 119.800 -0.801 0.000 2.398 462 Q HA 0.137 4.476 4.340 -0.002 0.000 0.204 462 Q C 0.053 175.963 176.000 -0.150 0.000 0.932 462 Q CA 0.588 56.059 55.803 -0.555 0.000 0.916 462 Q CB -0.304 28.367 28.738 -0.112 0.000 1.024 462 Q HN 0.382 nan 8.270 nan 0.000 0.504 463 S N 4.217 119.843 115.700 -0.123 0.000 2.429 463 S HA 0.402 4.871 4.470 -0.002 0.000 0.302 463 S C -2.403 172.189 174.600 -0.014 0.000 1.115 463 S CA -1.183 57.010 58.200 -0.012 0.000 1.095 463 S CB 1.487 64.688 63.200 0.002 0.000 0.987 463 S HN 0.163 nan 8.310 nan 0.000 0.474 464 P HA 0.090 nan 4.420 nan 0.000 0.267 464 P C -0.884 176.435 177.300 0.031 0.000 1.201 464 P CA -0.051 63.041 63.100 -0.013 0.000 0.775 464 P CB 0.307 31.885 31.700 -0.203 0.000 0.854 465 F N 1.271 121.152 119.950 -0.115 0.000 2.557 465 F HA 0.655 5.181 4.527 -0.002 0.000 0.316 465 F C -0.275 175.533 175.800 0.012 0.000 1.141 465 F CA 0.197 58.175 58.000 -0.037 0.000 0.922 465 F CB 2.025 41.046 39.000 0.034 0.000 1.194 465 F HN 0.614 nan 8.300 nan 0.000 0.443 466 G N 2.318 110.822 108.800 -0.494 0.000 2.495 466 G HA2 0.507 4.465 3.960 -0.002 0.000 0.294 466 G HA3 0.507 4.465 3.960 -0.002 0.000 0.294 466 G C -1.611 173.116 174.900 -0.289 0.000 1.397 466 G CA -0.274 44.656 45.100 -0.284 0.000 0.790 466 G HN 0.966 nan 8.290 nan 0.000 0.486 467 G N -1.478 107.255 108.800 -0.110 0.000 2.454 467 G HA2 0.595 4.554 3.960 -0.002 0.000 0.329 467 G HA3 0.595 4.554 3.960 -0.002 0.000 0.329 467 G C -1.584 173.377 174.900 0.102 0.000 1.177 467 G CA -0.517 44.577 45.100 -0.011 0.000 0.951 467 G HN 0.420 nan 8.290 nan 0.000 0.485 468 Y N 0.694 120.944 120.300 -0.083 0.000 2.419 468 Y HA 0.445 4.994 4.550 -0.002 0.000 0.328 468 Y C 1.258 177.146 175.900 -0.020 0.000 1.162 468 Y CA -0.317 57.746 58.100 -0.062 0.000 1.174 468 Y CB 1.754 40.172 38.460 -0.071 0.000 1.228 468 Y HN 0.901 nan 8.280 nan 0.000 0.473 469 K N 0.007 120.458 120.400 0.085 0.000 1.844 469 K HA -0.323 3.996 4.320 -0.002 0.000 0.160 469 K C 0.459 177.085 176.600 0.045 0.000 1.448 469 K CA 1.868 58.186 56.287 0.051 0.000 0.446 469 K CB -1.046 31.497 32.500 0.072 0.000 0.635 469 K HN 0.709 nan 8.250 nan 0.000 0.848 470 M N 1.034 120.666 119.600 0.053 0.000 2.581 470 M HA 0.056 4.535 4.480 -0.002 0.000 0.224 470 M C 0.710 177.117 176.300 0.177 0.000 1.171 470 M CA 0.396 55.733 55.300 0.062 0.000 0.993 470 M CB 0.324 32.908 32.600 -0.026 0.000 1.685 470 M HN 0.304 nan 8.290 nan 0.000 0.479 471 S N 0.302 116.122 115.700 0.199 0.000 2.575 471 S HA 0.374 4.842 4.470 -0.002 0.000 0.215 471 S C 0.764 175.436 174.600 0.120 0.000 0.966 471 S CA 0.357 58.681 58.200 0.206 0.000 0.911 471 S CB 0.321 63.620 63.200 0.165 0.000 0.780 471 S HN 0.747 nan 8.310 nan 0.000 0.514 472 G N 0.687 109.542 108.800 0.093 0.000 2.357 472 G HA2 0.336 4.295 3.960 -0.002 0.000 0.289 472 G HA3 0.336 4.295 3.960 -0.002 0.000 0.289 472 G C -1.361 173.553 174.900 0.022 0.000 1.302 472 G CA -0.300 44.841 45.100 0.068 0.000 0.936 472 G HN 0.700 nan 8.290 nan 0.000 0.513 473 S N -1.266 114.442 115.700 0.013 0.000 2.543 473 S HA 0.948 5.417 4.470 -0.002 0.000 0.273 473 S C 0.261 174.851 174.600 -0.018 0.000 1.152 473 S CA 0.594 58.779 58.200 -0.024 0.000 0.910 473 S CB 1.446 64.630 63.200 -0.026 0.000 1.105 473 S HN 3.061 nan 8.310 nan 0.000 0.465 474 G N 2.103 110.879 108.800 -0.041 0.000 2.756 474 G HA2 0.138 4.097 3.960 -0.002 0.000 0.678 474 G HA3 0.138 4.097 3.960 -0.002 0.000 0.678 474 G C -1.335 173.555 174.900 -0.016 0.000 1.349 474 G CA -0.970 44.115 45.100 -0.026 0.000 0.847 474 G HN 0.834 nan 8.290 nan 0.000 0.548 475 R N 0.182 120.686 120.500 0.008 0.000 2.854 475 R HA 0.678 5.017 4.340 -0.002 0.000 0.271 475 R C -0.134 176.218 176.300 0.087 0.000 0.994 475 R CA -0.722 55.388 56.100 0.016 0.000 0.945 475 R CB 1.769 32.033 30.300 -0.059 0.000 1.194 475 R HN 0.769 nan 8.270 nan 0.000 0.476 476 E N 1.351 121.617 120.200 0.109 0.000 2.320 476 E HA 0.556 4.905 4.350 -0.002 0.000 0.264 476 E C -0.275 176.324 176.600 -0.002 0.000 0.923 476 E CA -0.922 55.539 56.400 0.102 0.000 0.796 476 E CB 2.029 31.835 29.700 0.177 0.000 1.262 476 E HN 0.335 nan 8.360 nan 0.000 0.428 477 L N -0.296 120.912 121.223 -0.024 0.000 0.596 477 L HA -0.298 4.041 4.340 -0.002 0.000 0.356 477 L C 0.711 177.626 176.870 0.074 0.000 0.994 477 L CA 0.884 55.678 54.840 -0.077 0.000 1.223 477 L CB -1.398 40.418 42.059 -0.405 0.000 0.044 477 L HN 1.020 nan 8.230 nan 0.000 0.093 478 G N -0.005 108.758 108.800 -0.061 0.000 2.692 478 G HA2 -0.309 3.649 3.960 -0.002 0.000 0.248 478 G HA3 -0.309 3.649 3.960 -0.002 0.000 0.248 478 G C 0.388 175.415 174.900 0.210 0.000 1.340 478 G CA 0.971 46.151 45.100 0.134 0.000 0.896 478 G HN 1.171 nan 8.290 nan 0.000 0.570 479 E N -1.027 119.230 120.200 0.094 0.000 2.152 479 E HA -0.058 4.291 4.350 -0.002 0.000 0.192 479 E C 2.180 178.534 176.600 -0.409 0.000 0.983 479 E CA 1.565 57.707 56.400 -0.430 0.000 0.818 479 E CB -0.143 29.345 29.700 -0.353 0.000 0.758 479 E HN 0.636 nan 8.360 nan 0.000 0.467 480 Y N -0.018 120.226 120.300 -0.094 0.000 2.256 480 Y HA -0.062 4.487 4.550 -0.002 0.000 0.288 480 Y C 2.443 178.301 175.900 -0.070 0.000 1.155 480 Y CA 1.068 59.130 58.100 -0.063 0.000 1.203 480 Y CB -0.746 37.705 38.460 -0.015 0.000 0.980 480 Y HN 0.157 nan 8.280 nan 0.000 0.530 481 G N -0.124 108.759 108.800 0.139 0.000 2.564 481 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.216 481 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.216 481 G C 1.357 176.273 174.900 0.027 0.000 1.124 481 G CA 0.810 45.984 45.100 0.123 0.000 0.764 481 G HN 0.420 nan 8.290 nan 0.000 0.550 482 L N -0.999 120.111 121.223 -0.188 0.000 2.463 482 L HA 0.111 4.450 4.340 -0.002 0.000 0.219 482 L C 2.833 179.585 176.870 -0.196 0.000 1.088 482 L CA 0.118 54.746 54.840 -0.355 0.000 0.849 482 L CB -0.242 41.180 42.059 -1.062 0.000 1.012 482 L HN 0.191 nan 8.230 nan 0.000 0.468 483 Q N 0.848 120.582 119.800 -0.109 0.000 2.061 483 Q HA -0.203 4.136 4.340 -0.002 0.000 0.204 483 Q C 2.359 178.341 176.000 -0.029 0.000 0.984 483 Q CA 1.874 57.684 55.803 0.012 0.000 0.846 483 Q CB -0.297 28.466 28.738 0.043 0.000 0.902 483 Q HN 0.549 nan 8.270 nan 0.000 0.421 484 A N -0.274 122.496 122.820 -0.084 0.000 2.168 484 A HA -0.101 4.218 4.320 -0.002 0.000 0.215 484 A C 0.804 178.147 177.584 -0.403 0.000 1.152 484 A CA 0.734 52.625 52.037 -0.244 0.000 0.716 484 A CB -0.256 18.547 19.000 -0.327 0.000 0.794 484 A HN 0.402 nan 8.150 nan 0.000 0.465 485 Y N -0.415 119.851 120.300 -0.055 0.000 2.607 485 Y HA 0.256 4.805 4.550 -0.002 0.000 0.266 485 Y C 0.303 176.200 175.900 -0.005 0.000 1.178 485 Y CA 0.036 58.111 58.100 -0.041 0.000 1.226 485 Y CB 0.496 38.916 38.460 -0.067 0.000 1.144 485 Y HN 0.052 nan 8.280 nan 0.000 0.528 486 T N 0.199 114.797 114.554 0.074 0.000 2.886 486 T HA 0.334 4.683 4.350 -0.002 0.000 0.292 486 T C -1.168 173.528 174.700 -0.006 0.000 1.012 486 T CA -0.692 61.448 62.100 0.067 0.000 0.982 486 T CB 2.004 70.925 68.868 0.088 0.000 1.018 486 T HN -0.055 nan 8.240 nan 0.000 0.451 487 E N 2.204 122.415 120.200 0.018 0.000 2.145 487 E HA 0.520 4.869 4.350 -0.002 0.000 0.270 487 E C -1.026 175.572 176.600 -0.003 0.000 0.906 487 E CA -0.572 55.829 56.400 0.001 0.000 0.761 487 E CB 0.955 30.676 29.700 0.035 0.000 1.116 487 E HN 0.328 nan 8.360 nan 0.000 0.408 488 V N 5.208 125.100 119.914 -0.037 0.000 2.432 488 V HA 0.300 4.419 4.120 -0.002 0.000 0.271 488 V C 0.086 176.179 176.094 -0.002 0.000 1.046 488 V CA -0.449 61.843 62.300 -0.013 0.000 0.945 488 V CB 0.916 32.713 31.823 -0.045 0.000 0.992 488 V HN 0.585 nan 8.190 nan 0.000 0.471 489 K N 3.344 123.750 120.400 0.009 0.000 2.323 489 K HA 0.545 4.864 4.320 -0.002 0.000 0.259 489 K C -0.540 175.997 176.600 -0.104 0.000 0.947 489 K CA -0.319 55.943 56.287 -0.041 0.000 0.819 489 K CB 1.604 34.084 32.500 -0.033 0.000 1.109 489 K HN 0.652 nan 8.250 nan 0.000 0.429 490 T N 3.183 117.652 114.554 -0.142 0.000 2.799 490 T HA 0.316 4.665 4.350 -0.002 0.000 0.286 490 T C -0.870 173.635 174.700 -0.325 0.000 0.973 490 T CA -0.565 61.402 62.100 -0.223 0.000 1.035 490 T CB 1.124 69.894 68.868 -0.163 0.000 0.932 490 T HN 0.341 nan 8.240 nan 0.000 0.469 491 V N 4.114 123.680 119.914 -0.581 0.000 2.378 491 V HA 0.405 4.524 4.120 -0.002 0.000 0.288 491 V C 0.150 175.905 176.094 -0.566 0.000 1.016 491 V CA -0.742 61.177 62.300 -0.636 0.000 0.840 491 V CB 1.657 32.873 31.823 -1.012 0.000 0.994 491 V HN 0.941 nan 8.190 nan 0.000 0.431 492 T N 4.809 119.181 114.554 -0.304 0.000 2.821 492 T HA 0.475 4.824 4.350 -0.002 0.000 0.307 492 T C -0.204 174.465 174.700 -0.052 0.000 1.034 492 T CA -0.280 61.708 62.100 -0.188 0.000 0.953 492 T CB 1.152 69.900 68.868 -0.200 0.000 0.968 492 T HN 0.340 nan 8.240 nan 0.000 0.462 493 V N 4.136 124.080 119.914 0.049 0.000 2.427 493 V HA 0.407 4.526 4.120 -0.002 0.000 0.286 493 V C 0.540 176.832 176.094 0.329 0.000 1.034 493 V CA -1.075 61.334 62.300 0.182 0.000 0.893 493 V CB 1.486 33.453 31.823 0.240 0.000 0.982 493 V HN 0.703 nan 8.190 nan 0.000 0.452 494 K N 4.107 124.693 120.400 0.310 0.000 2.322 494 K HA 0.494 4.813 4.320 -0.002 0.000 0.283 494 K C -0.545 176.121 176.600 0.110 0.000 1.042 494 K CA -0.290 56.156 56.287 0.265 0.000 0.958 494 K CB 1.121 33.756 32.500 0.225 0.000 0.984 494 K HN 0.682 nan 8.250 nan 0.000 0.473 495 V N 2.035 121.947 119.914 -0.003 0.000 2.864 495 V HA 0.426 4.545 4.120 -0.002 0.000 0.314 495 V C -2.216 173.835 176.094 -0.071 0.000 1.073 495 V CA -2.015 60.283 62.300 -0.004 0.000 0.956 495 V CB 1.480 33.317 31.823 0.024 0.000 1.023 495 V HN 0.682 nan 8.190 nan 0.000 0.435 496 P HA -0.068 nan 4.420 nan 0.000 0.216 496 P C 0.080 177.336 177.300 -0.072 0.000 1.150 496 P CA 1.339 64.407 63.100 -0.053 0.000 0.843 496 P CB 0.118 31.797 31.700 -0.034 0.000 0.787 497 Q N -1.360 118.396 119.800 -0.074 0.000 2.443 497 Q HA 0.141 4.480 4.340 -0.002 0.000 0.241 497 Q C -1.217 174.744 176.000 -0.066 0.000 0.880 497 Q CA -0.673 55.085 55.803 -0.075 0.000 0.974 497 Q CB 1.116 29.822 28.738 -0.054 0.000 1.482 497 Q HN -0.171 nan 8.270 nan 0.000 0.448 498 K N 3.609 123.965 120.400 -0.074 0.000 2.218 498 K HA 0.387 4.706 4.320 -0.002 0.000 0.276 498 K C -1.012 175.570 176.600 -0.030 0.000 1.022 498 K CA -0.010 56.251 56.287 -0.042 0.000 0.946 498 K CB 0.796 33.280 32.500 -0.026 0.000 1.000 498 K HN 0.688 nan 8.250 nan 0.000 0.468 499 N N 0.791 119.477 118.700 -0.024 0.000 2.357 499 N HA 0.129 4.868 4.740 -0.002 0.000 0.284 499 N C -0.865 174.637 175.510 -0.013 0.000 1.236 499 N CA -0.572 52.466 53.050 -0.020 0.000 0.774 499 N CB 1.990 40.460 38.487 -0.029 0.000 1.534 499 N HN 0.726 nan 8.380 nan 0.000 0.478 500 S N 0.000 115.695 115.700 -0.009 0.000 2.498 500 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 500 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 500 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 500 S HN 0.000 nan 8.310 nan 0.000 0.517