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 2pc4_1_C DATA FIRST_RESID 2 DATA SEQUENCE HCTEYMNAPK KLPADVAEEL ATTAQKLVQA GKGILAADES TQTIKKRFDN DATA SEQUENCE IKLENTIENR ASYRDLLFGT KGLGKFISGA ILFEETLFQK NEAGVPMVNL DATA SEQUENCE LHNENIIPGI KVDKGLVNIP CTDEEKSTQG LDGLAERCKE YYKAGARFAK DATA SEQUENCE WRTVLVIDTA KGKPTDLSIH ETAWGLARYA SICQQNRLVP IVEPEILADG DATA SEQUENCE PHSIEVCAVV TQKVLSCVFK ALQENGVLLE GALLKPNMVT AGYECTAKTT DATA SEQUENCE TQDVGFLTVR TLRRTVPPAL PGVVFLSGGQ SEEEASVNLN SINALGPHPW DATA SEQUENCE ALTFSYGRAL QASVLNTWQG KKENVAKARE VLLQRAEANS LATYGKYKGG DATA SEQUENCE AGGENAGASL YEKKY 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.328 175.328 0.000 0.000 0.993 2 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 2 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 3 C N 2.479 121.693 119.300 -0.143 0.000 2.576 3 C HA 0.407 4.866 4.460 -0.003 0.000 0.401 3 C C 1.220 175.971 174.990 -0.399 0.000 1.314 3 C CA 0.458 59.353 59.018 -0.205 0.000 1.855 3 C CB -0.522 27.177 27.740 -0.069 0.000 2.537 3 C HN 0.632 nan 8.230 nan 0.000 0.578 4 T N 1.542 115.896 114.554 -0.334 0.000 2.761 4 T HA 0.438 4.786 4.350 -0.003 0.000 0.296 4 T C -0.214 174.426 174.700 -0.098 0.000 0.934 4 T CA -0.459 61.474 62.100 -0.278 0.000 1.091 4 T CB 0.660 69.418 68.868 -0.184 0.000 0.896 4 T HN 0.732 nan 8.240 nan 0.000 0.515 5 E N 1.761 121.939 120.200 -0.037 0.000 2.961 5 E HA 0.343 4.692 4.350 -0.003 0.000 0.254 5 E C -1.002 175.654 176.600 0.094 0.000 1.192 5 E CA -0.968 55.458 56.400 0.043 0.000 1.069 5 E CB 0.280 30.020 29.700 0.066 0.000 1.338 5 E HN 0.682 nan 8.360 nan 0.000 0.596 6 Y N 1.002 121.303 120.300 0.001 0.000 2.531 6 Y HA 0.047 4.596 4.550 -0.002 0.000 0.347 6 Y C 0.592 176.504 175.900 0.019 0.000 1.024 6 Y CA -0.110 57.995 58.100 0.008 0.000 1.306 6 Y CB 0.328 38.793 38.460 0.008 0.000 1.149 6 Y HN 0.462 nan 8.280 nan 0.000 0.527 7 M N 3.279 122.664 119.600 -0.359 0.000 2.236 7 M HA -0.054 4.425 4.480 -0.003 0.000 0.266 7 M C 0.883 176.988 176.300 -0.326 0.000 1.070 7 M CA 0.906 56.059 55.300 -0.244 0.000 1.137 7 M CB -0.587 31.921 32.600 -0.154 0.000 1.378 7 M HN 0.545 nan 8.290 nan 0.000 0.426 8 N N 1.565 119.877 118.700 -0.648 0.000 3.103 8 N HA 0.420 5.158 4.740 -0.003 0.000 0.305 8 N C -1.539 173.883 175.510 -0.148 0.000 1.232 8 N CA 0.078 52.903 53.050 -0.377 0.000 1.190 8 N CB -0.341 37.952 38.487 -0.323 0.000 1.461 8 N HN 0.226 nan 8.380 nan 0.000 0.538 9 A N 1.472 124.267 122.820 -0.041 0.000 2.547 9 A HA 0.463 4.781 4.320 -0.003 0.000 0.298 9 A C -2.732 174.882 177.584 0.050 0.000 1.062 9 A CA -1.087 51.005 52.037 0.092 0.000 0.748 9 A CB 0.556 19.701 19.000 0.242 0.000 1.288 9 A HN 0.254 nan 8.150 nan 0.000 0.396 10 P HA 0.214 nan 4.420 nan 0.000 0.265 10 P C -0.469 176.844 177.300 0.021 0.000 1.187 10 P CA 0.361 63.474 63.100 0.022 0.000 0.766 10 P CB 0.385 32.092 31.700 0.012 0.000 0.820 11 K N 2.345 122.749 120.400 0.006 0.000 2.174 11 K HA 0.188 4.506 4.320 -0.003 0.000 0.275 11 K C 0.637 177.234 176.600 -0.004 0.000 1.015 11 K CA -0.768 55.523 56.287 0.006 0.000 0.933 11 K CB 0.682 33.182 32.500 -0.000 0.000 1.025 11 K HN 0.414 nan 8.250 nan 0.000 0.463 12 K N 2.381 122.781 120.400 0.000 0.000 2.219 12 K HA 0.119 4.437 4.320 -0.003 0.000 0.258 12 K C -0.194 176.394 176.600 -0.020 0.000 1.008 12 K CA -0.703 55.580 56.287 -0.007 0.000 0.928 12 K CB 0.389 32.889 32.500 0.000 0.000 0.983 12 K HN 0.187 nan 8.250 nan 0.000 0.484 13 L N 1.837 123.043 121.223 -0.027 0.000 2.467 13 L HA 0.150 4.488 4.340 -0.003 0.000 0.270 13 L C -1.863 174.990 176.870 -0.030 0.000 1.205 13 L CA -1.485 53.334 54.840 -0.037 0.000 0.828 13 L CB -0.427 41.606 42.059 -0.043 0.000 1.101 13 L HN 0.658 nan 8.230 nan 0.000 0.479 14 P HA 0.010 nan 4.420 nan 0.000 0.264 14 P C 0.376 177.661 177.300 -0.026 0.000 1.183 14 P CA 0.124 63.207 63.100 -0.030 0.000 0.763 14 P CB 0.539 32.217 31.700 -0.037 0.000 0.807 15 A N 3.939 126.748 122.820 -0.018 0.000 1.915 15 A HA -0.297 4.022 4.320 -0.003 0.000 0.220 15 A C 1.609 179.183 177.584 -0.016 0.000 1.198 15 A CA 2.532 54.560 52.037 -0.014 0.000 0.647 15 A CB -1.421 17.573 19.000 -0.010 0.000 0.825 15 A HN 0.591 nan 8.150 nan 0.000 0.456 16 D N -0.541 119.847 120.400 -0.019 0.000 2.097 16 D HA -0.081 4.557 4.640 -0.003 0.000 0.195 16 D C 1.798 178.084 176.300 -0.024 0.000 0.989 16 D CA 1.395 55.384 54.000 -0.018 0.000 0.827 16 D CB -0.385 40.403 40.800 -0.020 0.000 0.966 16 D HN 0.257 nan 8.370 nan 0.000 0.456 17 V N 0.969 120.861 119.914 -0.037 0.000 2.358 17 V HA -0.183 3.935 4.120 -0.003 0.000 0.246 17 V C 2.442 178.514 176.094 -0.037 0.000 1.047 17 V CA 1.669 63.939 62.300 -0.050 0.000 1.035 17 V CB -0.865 30.915 31.823 -0.071 0.000 0.658 17 V HN 0.262 nan 8.190 nan 0.000 0.452 18 A N -0.124 122.677 122.820 -0.032 0.000 1.908 18 A HA -0.295 4.023 4.320 -0.003 0.000 0.218 18 A C 2.295 179.869 177.584 -0.016 0.000 1.181 18 A CA 2.128 54.150 52.037 -0.025 0.000 0.627 18 A CB -0.517 18.470 19.000 -0.021 0.000 0.818 18 A HN 0.648 nan 8.150 nan 0.000 0.445 19 E N -0.317 119.876 120.200 -0.012 0.000 2.077 19 E HA -0.251 4.097 4.350 -0.003 0.000 0.193 19 E C 2.021 178.621 176.600 -0.000 0.000 0.989 19 E CA 1.375 57.771 56.400 -0.005 0.000 0.800 19 E CB -0.176 29.521 29.700 -0.005 0.000 0.746 19 E HN 0.772 nan 8.360 nan 0.000 0.452 20 E N 0.308 120.509 120.200 0.003 0.000 2.072 20 E HA -0.173 4.175 4.350 -0.003 0.000 0.191 20 E C 2.251 178.865 176.600 0.023 0.000 0.985 20 E CA 0.832 57.244 56.400 0.020 0.000 0.801 20 E CB -0.062 29.657 29.700 0.033 0.000 0.750 20 E HN 0.328 nan 8.360 nan 0.000 0.452 21 L N 0.506 121.734 121.223 0.008 0.000 2.046 21 L HA -0.151 4.187 4.340 -0.003 0.000 0.208 21 L C 2.703 179.572 176.870 -0.001 0.000 1.077 21 L CA 1.016 55.860 54.840 0.006 0.000 0.747 21 L CB -0.513 41.537 42.059 -0.015 0.000 0.896 21 L HN 0.247 nan 8.230 nan 0.000 0.432 22 A N 0.399 123.217 122.820 -0.005 0.000 1.883 22 A HA -0.243 4.075 4.320 -0.003 0.000 0.217 22 A C 2.452 180.031 177.584 -0.007 0.000 1.186 22 A CA 2.529 54.562 52.037 -0.006 0.000 0.624 22 A CB -1.071 17.927 19.000 -0.004 0.000 0.822 22 A HN 0.525 nan 8.150 nan 0.000 0.444 23 T N -3.076 111.477 114.554 -0.002 0.000 2.821 23 T HA -0.116 4.233 4.350 -0.003 0.000 0.267 23 T C 1.806 176.500 174.700 -0.010 0.000 1.046 23 T CA 1.926 64.023 62.100 -0.005 0.000 1.139 23 T CB -1.054 67.814 68.868 0.000 0.000 0.871 23 T HN 0.353 nan 8.240 nan 0.000 0.454 24 T N 2.324 116.878 114.554 0.000 0.000 2.746 24 T HA 0.058 4.406 4.350 -0.003 0.000 0.267 24 T C 2.493 177.163 174.700 -0.050 0.000 1.039 24 T CA 1.296 63.395 62.100 -0.002 0.000 1.142 24 T CB -0.813 68.082 68.868 0.045 0.000 0.866 24 T HN 0.594 nan 8.240 nan 0.000 0.444 25 A N 1.592 124.382 122.820 -0.049 0.000 1.902 25 A HA -0.146 4.173 4.320 -0.003 0.000 0.217 25 A C 2.419 179.953 177.584 -0.083 0.000 1.181 25 A CA 1.166 53.155 52.037 -0.081 0.000 0.623 25 A CB -0.489 18.480 19.000 -0.051 0.000 0.818 25 A HN 0.352 nan 8.150 nan 0.000 0.443 26 Q N 0.123 119.893 119.800 -0.051 0.000 2.050 26 Q HA -0.160 4.178 4.340 -0.003 0.000 0.202 26 Q C 1.979 177.943 176.000 -0.060 0.000 0.980 26 Q CA 1.726 57.504 55.803 -0.042 0.000 0.840 26 Q CB -0.467 28.258 28.738 -0.021 0.000 0.898 26 Q HN 0.713 nan 8.270 nan 0.000 0.424 27 K N 0.228 120.591 120.400 -0.062 0.000 2.063 27 K HA -0.136 4.183 4.320 -0.003 0.000 0.208 27 K C 2.064 178.594 176.600 -0.117 0.000 1.048 27 K CA 0.803 57.048 56.287 -0.070 0.000 0.928 27 K CB -0.138 32.331 32.500 -0.052 0.000 0.713 27 K HN 0.024 nan 8.250 nan 0.000 0.442 28 L N 0.305 121.427 121.223 -0.168 0.000 2.191 28 L HA -0.119 4.219 4.340 -0.003 0.000 0.212 28 L C 1.630 178.345 176.870 -0.259 0.000 1.103 28 L CA 1.438 56.116 54.840 -0.270 0.000 0.769 28 L CB -0.300 41.512 42.059 -0.412 0.000 0.908 28 L HN 0.069 nan 8.230 nan 0.000 0.438 29 V N -4.016 115.786 119.914 -0.186 0.000 2.982 29 V HA 0.284 4.403 4.120 -0.003 0.000 0.368 29 V C 0.708 176.743 176.094 -0.099 0.000 1.350 29 V CA -0.748 61.454 62.300 -0.164 0.000 1.251 29 V CB -0.746 31.000 31.823 -0.130 0.000 1.284 29 V HN 0.217 nan 8.190 nan 0.000 0.533 30 Q N 1.713 121.458 119.800 -0.092 0.000 2.414 30 Q HA 0.419 4.757 4.340 -0.003 0.000 0.288 30 Q C 0.882 176.871 176.000 -0.018 0.000 1.086 30 Q CA 0.585 56.363 55.803 -0.042 0.000 0.943 30 Q CB 0.657 29.372 28.738 -0.040 0.000 1.282 30 Q HN 0.826 nan 8.270 nan 0.000 0.438 31 A N 1.473 124.318 122.820 0.042 0.000 2.548 31 A HA 0.362 4.680 4.320 -0.003 0.000 0.247 31 A C 1.158 178.803 177.584 0.102 0.000 1.067 31 A CA 0.585 52.692 52.037 0.116 0.000 0.757 31 A CB -0.720 18.398 19.000 0.196 0.000 0.996 31 A HN 1.042 nan 8.150 nan 0.000 0.504 32 G N 1.897 110.639 108.800 -0.097 0.000 2.153 32 G HA2 -0.236 3.723 3.960 -0.003 0.000 0.252 32 G HA3 -0.236 3.723 3.960 -0.003 0.000 0.252 32 G C 0.127 175.011 174.900 -0.028 0.000 0.994 32 G CA 0.991 45.918 45.100 -0.288 0.000 0.698 32 G HN 0.885 nan 8.290 nan 0.000 0.521 33 K N -0.744 119.623 120.400 -0.054 0.000 2.395 33 K HA 0.727 5.046 4.320 -0.003 0.000 0.247 33 K C 0.377 176.761 176.600 -0.359 0.000 0.973 33 K CA -0.326 55.922 56.287 -0.065 0.000 0.828 33 K CB 2.243 34.701 32.500 -0.070 0.000 1.272 33 K HN 0.407 nan 8.250 nan 0.000 0.439 34 G N 0.799 109.179 108.800 -0.700 0.000 2.870 34 G HA2 0.612 4.571 3.960 -0.003 0.000 0.299 34 G HA3 0.612 4.571 3.960 -0.003 0.000 0.299 34 G C -1.370 172.978 174.900 -0.919 0.000 1.324 34 G CA -0.741 43.398 45.100 -1.601 0.000 0.808 34 G HN 0.419 nan 8.290 nan 0.000 0.535 35 I N 0.353 120.441 120.570 -0.802 0.000 2.441 35 I HA 0.362 4.531 4.170 -0.003 0.000 0.295 35 I C -0.889 175.262 176.117 0.058 0.000 0.994 35 I CA -0.774 60.378 61.300 -0.247 0.000 1.144 35 I CB 2.046 39.915 38.000 -0.218 0.000 1.314 35 I HN 0.259 nan 8.210 nan 0.000 0.445 36 L N 6.834 128.131 121.223 0.124 0.000 2.257 36 L HA 0.560 4.898 4.340 -0.003 0.000 0.290 36 L C 0.134 177.112 176.870 0.180 0.000 1.044 36 L CA -0.214 54.745 54.840 0.197 0.000 0.810 36 L CB 0.926 43.090 42.059 0.175 0.000 1.193 36 L HN 0.654 nan 8.230 nan 0.000 0.425 37 A N 4.958 127.901 122.820 0.205 0.000 2.437 37 A HA 0.632 4.951 4.320 -0.003 0.000 0.303 37 A C 0.662 178.347 177.584 0.168 0.000 1.324 37 A CA 0.205 52.349 52.037 0.179 0.000 0.983 37 A CB -0.164 18.944 19.000 0.179 0.000 1.142 37 A HN 1.079 nan 8.150 nan 0.000 0.541 38 A N 2.922 125.847 122.820 0.175 0.000 2.630 38 A HA 0.322 4.641 4.320 -0.003 0.000 0.290 38 A C 0.579 178.264 177.584 0.169 0.000 1.267 38 A CA 0.218 52.373 52.037 0.197 0.000 0.950 38 A CB -0.079 19.131 19.000 0.349 0.000 1.144 38 A HN 0.749 nan 8.150 nan 0.000 0.527 39 D N -0.156 120.326 120.400 0.137 0.000 2.538 39 D HA 0.089 4.728 4.640 -0.003 0.000 0.234 39 D C -0.537 175.816 176.300 0.089 0.000 1.191 39 D CA -0.123 53.974 54.000 0.162 0.000 0.828 39 D CB -0.061 40.824 40.800 0.142 0.000 0.981 39 D HN 0.281 nan 8.370 nan 0.000 0.490 40 E N 0.869 121.058 120.200 -0.019 0.000 2.324 40 E HA 0.160 4.508 4.350 -0.003 0.000 0.271 40 E C 0.488 176.781 176.600 -0.512 0.000 1.028 40 E CA -0.236 56.060 56.400 -0.174 0.000 0.890 40 E CB 0.937 30.553 29.700 -0.141 0.000 1.004 40 E HN 0.288 nan 8.360 nan 0.000 0.431 41 S N 1.757 117.053 115.700 -0.674 0.000 2.600 41 S HA 0.037 4.505 4.470 -0.003 0.000 0.265 41 S C 1.095 175.293 174.600 -0.670 0.000 1.325 41 S CA -0.436 57.042 58.200 -1.205 0.000 1.002 41 S CB 1.096 63.927 63.200 -0.615 0.000 0.921 41 S HN 0.502 nan 8.310 nan 0.000 0.554 42 T N 1.918 116.145 114.554 -0.545 0.000 2.778 42 T HA -0.176 4.172 4.350 -0.003 0.000 0.269 42 T C 1.800 176.400 174.700 -0.167 0.000 1.050 42 T CA 2.208 64.177 62.100 -0.217 0.000 1.137 42 T CB -0.471 68.362 68.868 -0.059 0.000 0.860 42 T HN 0.694 nan 8.240 nan 0.000 0.468 43 Q N 0.412 120.112 119.800 -0.167 0.000 2.049 43 Q HA -0.003 4.336 4.340 -0.003 0.000 0.198 43 Q C 2.720 178.633 176.000 -0.146 0.000 0.971 43 Q CA 1.498 57.230 55.803 -0.118 0.000 0.833 43 Q CB -0.739 27.949 28.738 -0.083 0.000 0.896 43 Q HN 0.411 nan 8.270 nan 0.000 0.434 44 T N 0.720 115.160 114.554 -0.190 0.000 2.746 44 T HA -0.113 4.235 4.350 -0.003 0.000 0.267 44 T C 1.699 176.263 174.700 -0.227 0.000 1.039 44 T CA 1.009 63.000 62.100 -0.182 0.000 1.142 44 T CB -0.239 68.518 68.868 -0.184 0.000 0.866 44 T HN 0.112 nan 8.240 nan 0.000 0.444 45 I N 0.920 121.312 120.570 -0.296 0.000 2.676 45 I HA 0.005 4.174 4.170 -0.003 0.000 0.259 45 I C 2.128 177.938 176.117 -0.512 0.000 1.194 45 I CA 1.030 62.059 61.300 -0.452 0.000 1.473 45 I CB -0.155 37.574 38.000 -0.452 0.000 1.096 45 I HN -0.049 nan 8.210 nan 0.000 0.443 46 K N 1.138 121.378 120.400 -0.266 0.000 2.103 46 K HA -0.185 4.134 4.320 -0.003 0.000 0.207 46 K C 1.912 178.437 176.600 -0.125 0.000 1.048 46 K CA 1.729 57.934 56.287 -0.136 0.000 0.930 46 K CB -0.151 32.308 32.500 -0.069 0.000 0.716 46 K HN 0.272 nan 8.250 nan 0.000 0.444 47 K N -0.367 119.943 120.400 -0.149 0.000 2.217 47 K HA 0.004 4.323 4.320 -0.003 0.000 0.202 47 K C 1.972 178.497 176.600 -0.125 0.000 1.051 47 K CA 0.717 56.938 56.287 -0.110 0.000 0.952 47 K CB 0.060 32.501 32.500 -0.098 0.000 0.736 47 K HN 0.016 nan 8.250 nan 0.000 0.453 48 R N 0.229 120.592 120.500 -0.229 0.000 2.073 48 R HA -0.013 4.325 4.340 -0.003 0.000 0.229 48 R C 2.025 178.261 176.300 -0.107 0.000 1.120 48 R CA 1.161 57.122 56.100 -0.231 0.000 0.967 48 R CB -0.622 29.445 30.300 -0.389 0.000 0.862 48 R HN 0.177 nan 8.270 nan 0.000 0.436 49 F N 1.917 121.802 119.950 -0.107 0.000 2.407 49 F HA -0.032 4.494 4.527 -0.003 0.000 0.299 49 F C 1.800 177.538 175.800 -0.104 0.000 1.097 49 F CA 0.161 58.088 58.000 -0.121 0.000 1.422 49 F CB -0.639 38.295 39.000 -0.109 0.000 1.067 49 F HN -0.041 nan 8.300 nan 0.000 0.539 50 D N 0.269 120.717 120.400 0.081 0.000 2.123 50 D HA -0.189 4.449 4.640 -0.003 0.000 0.196 50 D C 1.737 178.037 176.300 0.001 0.000 0.992 50 D CA 1.368 55.382 54.000 0.022 0.000 0.833 50 D CB -0.647 40.150 40.800 -0.005 0.000 0.954 50 D HN 0.336 nan 8.370 nan 0.000 0.455 51 N N 0.160 118.858 118.700 -0.004 0.000 2.381 51 N HA -0.043 4.695 4.740 -0.003 0.000 0.182 51 N C 1.423 176.924 175.510 -0.015 0.000 1.025 51 N CA 0.411 53.453 53.050 -0.014 0.000 0.888 51 N CB 0.006 38.482 38.487 -0.019 0.000 0.965 51 N HN 0.345 nan 8.380 nan 0.000 0.438 52 I N -2.859 117.706 120.570 -0.008 0.000 3.874 52 I HA 0.308 4.476 4.170 -0.003 0.000 0.331 52 I C -0.050 176.014 176.117 -0.088 0.000 1.489 52 I CA -0.270 61.001 61.300 -0.048 0.000 1.187 52 I CB 0.454 38.419 38.000 -0.058 0.000 1.150 52 I HN -0.168 nan 8.210 nan 0.000 0.412 53 K N -0.576 119.789 120.400 -0.058 0.000 3.577 53 K HA -0.219 4.099 4.320 -0.003 0.000 0.300 53 K C 0.262 176.808 176.600 -0.091 0.000 1.235 53 K CA 1.043 57.288 56.287 -0.070 0.000 1.028 53 K CB -1.559 30.892 32.500 -0.082 0.000 1.306 53 K HN 0.475 nan 8.250 nan 0.000 0.432 54 L N 1.720 122.864 121.223 -0.132 0.000 2.439 54 L HA 0.292 4.630 4.340 -0.003 0.000 0.259 54 L C 0.792 177.589 176.870 -0.121 0.000 1.129 54 L CA 0.007 54.728 54.840 -0.199 0.000 0.803 54 L CB 0.895 42.715 42.059 -0.397 0.000 1.161 54 L HN 0.136 nan 8.230 nan 0.000 0.462 55 E N 0.789 120.908 120.200 -0.135 0.000 2.318 55 E HA 0.097 4.445 4.350 -0.003 0.000 0.265 55 E C -0.806 175.785 176.600 -0.015 0.000 1.069 55 E CA -0.550 55.821 56.400 -0.048 0.000 0.893 55 E CB 0.829 30.499 29.700 -0.051 0.000 1.076 55 E HN 0.520 nan 8.360 nan 0.000 0.414 56 N N 2.003 120.772 118.700 0.115 0.000 2.645 56 N HA 0.101 4.840 4.740 -0.003 0.000 0.233 56 N C -1.390 174.196 175.510 0.127 0.000 1.058 56 N CA -0.173 53.023 53.050 0.243 0.000 0.942 56 N CB 0.432 39.068 38.487 0.247 0.000 1.210 56 N HN 0.429 nan 8.380 nan 0.000 0.512 57 T N -0.611 113.993 114.554 0.084 0.000 2.940 57 T HA 0.440 4.789 4.350 -0.003 0.000 0.288 57 T C 1.687 176.445 174.700 0.097 0.000 1.045 57 T CA -0.780 61.359 62.100 0.065 0.000 1.018 57 T CB 0.745 69.624 68.868 0.019 0.000 1.151 57 T HN 0.181 nan 8.240 nan 0.000 0.529 58 I N 0.186 120.806 120.570 0.084 0.000 2.394 58 I HA -0.063 4.105 4.170 -0.003 0.000 0.251 58 I C 2.338 178.510 176.117 0.091 0.000 1.136 58 I CA 1.104 62.463 61.300 0.098 0.000 1.425 58 I CB -0.461 37.589 38.000 0.084 0.000 1.079 58 I HN 0.641 nan 8.210 nan 0.000 0.425 59 E N 0.875 121.114 120.200 0.065 0.000 2.107 59 E HA -0.135 4.214 4.350 -0.003 0.000 0.191 59 E C 1.858 178.501 176.600 0.072 0.000 0.982 59 E CA 1.069 57.504 56.400 0.058 0.000 0.809 59 E CB -0.292 29.429 29.700 0.035 0.000 0.756 59 E HN 0.480 nan 8.360 nan 0.000 0.459 60 N N 0.085 118.811 118.700 0.044 0.000 2.106 60 N HA -0.089 4.649 4.740 -0.003 0.000 0.188 60 N C 1.685 177.298 175.510 0.172 0.000 1.029 60 N CA 0.947 54.001 53.050 0.007 0.000 0.848 60 N CB 0.040 38.370 38.487 -0.261 0.000 1.007 60 N HN 0.001 nan 8.380 nan 0.000 0.423 61 R N 0.440 121.091 120.500 0.251 0.000 2.081 61 R HA -0.028 4.311 4.340 -0.003 0.000 0.235 61 R C 2.223 178.648 176.300 0.209 0.000 1.131 61 R CA 1.260 57.572 56.100 0.354 0.000 0.960 61 R CB -0.315 30.151 30.300 0.277 0.000 0.856 61 R HN 0.226 nan 8.270 nan 0.000 0.436 62 A N 0.514 123.411 122.820 0.128 0.000 1.898 62 A HA -0.125 4.194 4.320 -0.003 0.000 0.216 62 A C 2.210 179.795 177.584 0.002 0.000 1.181 62 A CA 1.622 53.689 52.037 0.051 0.000 0.620 62 A CB -0.339 18.694 19.000 0.055 0.000 0.819 62 A HN 0.214 nan 8.150 nan 0.000 0.442 63 S N -1.739 113.999 115.700 0.062 0.000 2.383 63 S HA -0.120 4.348 4.470 -0.003 0.000 0.227 63 S C 1.841 176.347 174.600 -0.156 0.000 1.026 63 S CA 1.324 59.542 58.200 0.030 0.000 0.981 63 S CB -0.475 62.848 63.200 0.204 0.000 0.818 63 S HN 0.687 nan 8.310 nan 0.000 0.472 64 Y N 2.373 122.524 120.300 -0.248 0.000 2.220 64 Y HA -0.002 4.546 4.550 -0.003 0.000 0.291 64 Y C 2.195 177.823 175.900 -0.452 0.000 1.129 64 Y CA 1.299 59.095 58.100 -0.507 0.000 1.161 64 Y CB -0.253 38.205 38.460 -0.004 0.000 0.997 64 Y HN -0.023 nan 8.280 nan 0.000 0.522 65 R N 0.737 120.948 120.500 -0.481 0.000 2.115 65 R HA -0.114 4.224 4.340 -0.003 0.000 0.226 65 R C 2.148 177.890 176.300 -0.929 0.000 1.100 65 R CA 1.329 56.866 56.100 -0.939 0.000 0.980 65 R CB -0.930 28.936 30.300 -0.723 0.000 0.875 65 R HN 0.454 nan 8.270 nan 0.000 0.445 66 D N 0.325 120.440 120.400 -0.475 0.000 2.097 66 D HA -0.179 4.459 4.640 -0.003 0.000 0.195 66 D C 1.810 177.921 176.300 -0.316 0.000 0.989 66 D CA 0.996 54.820 54.000 -0.293 0.000 0.827 66 D CB 0.046 40.750 40.800 -0.161 0.000 0.966 66 D HN 0.204 nan 8.370 nan 0.000 0.456 67 L N 0.401 121.367 121.223 -0.430 0.000 1.990 67 L HA -0.216 4.122 4.340 -0.003 0.000 0.213 67 L C 2.652 179.305 176.870 -0.362 0.000 1.072 67 L CA 1.197 55.775 54.840 -0.437 0.000 0.755 67 L CB -0.271 41.370 42.059 -0.697 0.000 0.889 67 L HN 0.086 nan 8.230 nan 0.000 0.432 68 L N -1.279 119.640 121.223 -0.508 0.000 1.988 68 L HA -0.202 4.137 4.340 -0.003 0.000 0.207 68 L C 2.481 179.358 176.870 0.012 0.000 1.071 68 L CA 1.126 55.783 54.840 -0.305 0.000 0.744 68 L CB -0.707 41.081 42.059 -0.452 0.000 0.893 68 L HN 0.210 nan 8.230 nan 0.000 0.433 69 F N 0.089 119.938 119.950 -0.168 0.000 2.456 69 F HA 0.058 4.584 4.527 -0.003 0.000 0.298 69 F C 2.301 178.046 175.800 -0.091 0.000 1.104 69 F CA 0.511 58.443 58.000 -0.114 0.000 1.435 69 F CB -1.585 37.347 39.000 -0.115 0.000 1.078 69 F HN -0.004 nan 8.300 nan 0.000 0.546 70 G N -0.548 108.287 108.800 0.059 0.000 3.088 70 G HA2 -0.007 3.952 3.960 -0.003 0.000 0.212 70 G HA3 -0.007 3.952 3.960 -0.003 0.000 0.212 70 G C 0.396 175.297 174.900 0.002 0.000 1.173 70 G CA -0.001 45.108 45.100 0.014 0.000 0.779 70 G HN 0.159 nan 8.290 nan 0.000 0.540 71 T N 1.171 115.731 114.554 0.010 0.000 2.834 71 T HA 0.261 4.610 4.350 -0.003 0.000 0.298 71 T C 0.301 175.011 174.700 0.017 0.000 0.966 71 T CA -0.023 62.084 62.100 0.012 0.000 1.141 71 T CB 1.441 70.324 68.868 0.025 0.000 0.905 71 T HN 0.037 nan 8.240 nan 0.000 0.535 72 K N 2.142 122.550 120.400 0.013 0.000 2.339 72 K HA 0.436 4.754 4.320 -0.003 0.000 0.286 72 K C 1.213 177.811 176.600 -0.003 0.000 1.050 72 K CA 0.464 56.754 56.287 0.004 0.000 0.956 72 K CB -0.046 32.458 32.500 0.006 0.000 0.990 72 K HN 0.800 nan 8.250 nan 0.000 0.475 73 G N 3.444 112.225 108.800 -0.032 0.000 2.143 73 G HA2 -0.284 3.675 3.960 -0.003 0.000 0.248 73 G HA3 -0.284 3.675 3.960 -0.003 0.000 0.248 73 G C 0.466 175.289 174.900 -0.129 0.000 0.991 73 G CA 0.383 45.430 45.100 -0.088 0.000 0.689 73 G HN 0.580 nan 8.290 nan 0.000 0.522 74 L N 1.001 122.199 121.223 -0.042 0.000 2.217 74 L HA 0.339 4.677 4.340 -0.003 0.000 0.211 74 L C 2.580 179.421 176.870 -0.048 0.000 1.107 74 L CA 2.754 57.603 54.840 0.015 0.000 0.783 74 L CB -0.520 41.581 42.059 0.069 0.000 0.919 74 L HN 0.299 nan 8.230 nan 0.000 0.442 75 G N -1.241 107.505 108.800 -0.090 0.000 2.559 75 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.216 75 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.216 75 G C 1.662 176.462 174.900 -0.166 0.000 1.126 75 G CA 0.302 45.346 45.100 -0.094 0.000 0.778 75 G HN 0.329 nan 8.290 nan 0.000 0.543 76 K N -0.636 119.555 120.400 -0.348 0.000 2.097 76 K HA -0.045 4.273 4.320 -0.003 0.000 0.206 76 K C 1.446 177.774 176.600 -0.454 0.000 1.049 76 K CA 1.058 57.020 56.287 -0.542 0.000 0.933 76 K CB -0.133 31.771 32.500 -0.994 0.000 0.717 76 K HN 0.450 nan 8.250 nan 0.000 0.442 77 F N -0.525 119.457 119.950 0.053 0.000 2.724 77 F HA 0.247 4.773 4.527 -0.003 0.000 0.306 77 F C 0.481 176.342 175.800 0.101 0.000 1.100 77 F CA -0.442 57.608 58.000 0.084 0.000 1.255 77 F CB 0.546 39.604 39.000 0.096 0.000 1.072 77 F HN -0.219 nan 8.300 nan 0.000 0.589 78 I N 0.706 121.373 120.570 0.160 0.000 2.406 78 I HA 0.201 4.370 4.170 -0.003 0.000 0.290 78 I C 1.162 177.262 176.117 -0.027 0.000 0.999 78 I CA -0.337 61.010 61.300 0.078 0.000 1.124 78 I CB 1.587 39.650 38.000 0.105 0.000 1.289 78 I HN 0.010 nan 8.210 nan 0.000 0.441 79 S N 3.654 119.296 115.700 -0.097 0.000 2.456 79 S HA 0.310 4.779 4.470 -0.003 0.000 0.224 79 S C 0.793 175.334 174.600 -0.098 0.000 1.035 79 S CA 0.149 58.281 58.200 -0.114 0.000 0.940 79 S CB 0.637 63.733 63.200 -0.173 0.000 0.799 79 S HN 0.733 nan 8.310 nan 0.000 0.508 80 G N -0.136 108.602 108.800 -0.102 0.000 2.690 80 G HA2 0.692 4.651 3.960 -0.003 0.000 0.291 80 G HA3 0.692 4.651 3.960 -0.003 0.000 0.291 80 G C -1.768 173.166 174.900 0.057 0.000 1.403 80 G CA -0.448 44.658 45.100 0.010 0.000 0.864 80 G HN 0.649 nan 8.290 nan 0.000 0.480 81 A N 0.662 123.540 122.820 0.096 0.000 2.353 81 A HA 0.725 5.043 4.320 -0.003 0.000 0.299 81 A C -0.393 177.187 177.584 -0.007 0.000 1.089 81 A CA -0.576 51.442 52.037 -0.032 0.000 0.736 81 A CB 0.759 19.524 19.000 -0.392 0.000 1.195 81 A HN 0.667 nan 8.150 nan 0.000 0.447 82 I N 3.472 124.093 120.570 0.086 0.000 2.352 82 I HA 0.264 4.432 4.170 -0.003 0.000 0.290 82 I C -0.397 175.711 176.117 -0.015 0.000 1.036 82 I CA 0.044 61.341 61.300 -0.005 0.000 1.336 82 I CB 0.629 38.700 38.000 0.118 0.000 1.407 82 I HN 0.480 nan 8.210 nan 0.000 0.497 83 L N 5.632 126.789 121.223 -0.109 0.000 2.330 83 L HA 0.509 4.847 4.340 -0.003 0.000 0.271 83 L C -0.355 176.528 176.870 0.021 0.000 1.013 83 L CA -0.774 54.061 54.840 -0.009 0.000 0.816 83 L CB 1.733 43.736 42.059 -0.093 0.000 1.287 83 L HN 0.379 nan 8.230 nan 0.000 0.435 84 F N 0.919 120.845 119.950 -0.039 0.000 2.382 84 F HA 0.117 4.642 4.527 -0.003 0.000 0.331 84 F C 1.552 177.327 175.800 -0.041 0.000 1.121 84 F CA 0.088 58.065 58.000 -0.037 0.000 1.183 84 F CB 0.943 39.950 39.000 0.012 0.000 1.207 84 F HN 0.650 nan 8.300 nan 0.000 0.555 85 E N 2.321 122.145 120.200 -0.627 0.000 2.065 85 E HA -0.332 4.016 4.350 -0.003 0.000 0.201 85 E C 1.899 178.551 176.600 0.086 0.000 1.016 85 E CA 1.994 58.237 56.400 -0.262 0.000 0.818 85 E CB -0.226 29.324 29.700 -0.251 0.000 0.749 85 E HN 0.883 nan 8.360 nan 0.000 0.453 86 E N -0.484 119.798 120.200 0.138 0.000 2.068 86 E HA -0.253 4.095 4.350 -0.003 0.000 0.207 86 E C 1.944 178.686 176.600 0.235 0.000 1.032 86 E CA 2.508 59.072 56.400 0.273 0.000 0.839 86 E CB -0.228 29.683 29.700 0.353 0.000 0.758 86 E HN 0.259 nan 8.360 nan 0.000 0.457 87 T N 1.416 116.092 114.554 0.204 0.000 2.833 87 T HA -0.167 4.182 4.350 -0.003 0.000 0.269 87 T C 1.778 176.505 174.700 0.045 0.000 1.054 87 T CA 1.143 63.330 62.100 0.146 0.000 1.135 87 T CB -0.306 68.675 68.868 0.189 0.000 0.869 87 T HN 0.159 nan 8.240 nan 0.000 0.466 88 L N 0.490 121.653 121.223 -0.100 0.000 2.131 88 L HA 0.074 4.412 4.340 -0.003 0.000 0.210 88 L C 0.850 177.444 176.870 -0.460 0.000 1.092 88 L CA 1.639 56.251 54.840 -0.380 0.000 0.759 88 L CB -0.590 41.065 42.059 -0.673 0.000 0.903 88 L HN 0.236 nan 8.230 nan 0.000 0.435 89 F N -0.901 119.074 119.950 0.042 0.000 2.750 89 F HA 0.386 4.911 4.527 -0.003 0.000 0.297 89 F C 0.859 176.687 175.800 0.047 0.000 1.138 89 F CA -0.379 57.647 58.000 0.044 0.000 1.346 89 F CB -0.315 38.715 39.000 0.050 0.000 0.965 89 F HN 0.099 nan 8.300 nan 0.000 0.514 90 Q N 1.241 121.133 119.800 0.153 0.000 2.257 90 Q HA 0.532 4.871 4.340 -0.003 0.000 0.262 90 Q C -0.765 175.285 176.000 0.083 0.000 0.997 90 Q CA -0.726 55.151 55.803 0.124 0.000 0.873 90 Q CB 1.703 30.510 28.738 0.116 0.000 1.312 90 Q HN 0.194 nan 8.270 nan 0.000 0.450 91 K N 1.415 121.858 120.400 0.072 0.000 2.340 91 K HA 0.339 4.657 4.320 -0.003 0.000 0.244 91 K C -0.596 176.028 176.600 0.040 0.000 0.973 91 K CA -1.004 55.314 56.287 0.051 0.000 0.828 91 K CB 1.129 33.658 32.500 0.049 0.000 1.226 91 K HN 0.702 nan 8.250 nan 0.000 0.437 92 N N 0.306 119.022 118.700 0.026 0.000 2.366 92 N HA -0.005 4.733 4.740 -0.003 0.000 0.277 92 N C 0.574 176.099 175.510 0.025 0.000 1.275 92 N CA -0.144 52.916 53.050 0.017 0.000 0.964 92 N CB 0.244 38.731 38.487 0.001 0.000 1.167 92 N HN 0.505 nan 8.380 nan 0.000 0.568 93 E N -0.676 119.538 120.200 0.024 0.000 2.130 93 E HA -0.090 4.259 4.350 -0.003 0.000 0.196 93 E C 1.143 177.757 176.600 0.023 0.000 0.998 93 E CA 2.048 58.464 56.400 0.026 0.000 0.806 93 E CB -0.465 29.251 29.700 0.027 0.000 0.738 93 E HN 0.695 nan 8.360 nan 0.000 0.459 94 A N -0.918 121.914 122.820 0.020 0.000 2.302 94 A HA 0.398 4.716 4.320 -0.003 0.000 0.219 94 A C 1.581 179.177 177.584 0.020 0.000 1.243 94 A CA 0.728 52.776 52.037 0.019 0.000 0.856 94 A CB -0.611 18.399 19.000 0.016 0.000 0.893 94 A HN 0.308 nan 8.150 nan 0.000 0.491 95 G N -1.452 107.362 108.800 0.024 0.000 2.184 95 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.264 95 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.264 95 G C 0.245 175.162 174.900 0.027 0.000 0.975 95 G CA 0.267 45.383 45.100 0.027 0.000 0.642 95 G HN 0.820 nan 8.290 nan 0.000 0.536 96 V N 2.342 122.270 119.914 0.024 0.000 2.455 96 V HA 0.358 4.476 4.120 -0.003 0.000 0.273 96 V C -1.402 174.707 176.094 0.025 0.000 1.045 96 V CA -1.306 61.008 62.300 0.023 0.000 0.976 96 V CB 1.204 33.038 31.823 0.018 0.000 0.993 96 V HN 0.111 nan 8.190 nan 0.000 0.475 97 P HA 0.105 nan 4.420 nan 0.000 0.265 97 P C 0.934 178.238 177.300 0.008 0.000 1.193 97 P CA -0.080 63.033 63.100 0.021 0.000 0.765 97 P CB 0.460 32.170 31.700 0.017 0.000 0.823 98 M N 2.964 122.579 119.600 0.025 0.000 2.117 98 M HA -0.118 4.361 4.480 -0.003 0.000 0.262 98 M C 1.807 178.111 176.300 0.007 0.000 1.065 98 M CA 1.815 57.160 55.300 0.075 0.000 1.114 98 M CB -1.594 31.094 32.600 0.146 0.000 1.361 98 M HN 0.242 nan 8.290 nan 0.000 0.408 99 V N -1.291 118.549 119.914 -0.122 0.000 2.759 99 V HA -0.155 3.964 4.120 -0.003 0.000 0.256 99 V C 1.855 177.624 176.094 -0.541 0.000 1.080 99 V CA 1.659 63.752 62.300 -0.345 0.000 1.101 99 V CB -1.164 30.440 31.823 -0.364 0.000 0.698 99 V HN 0.292 nan 8.190 nan 0.000 0.477 100 N N 0.950 119.496 118.700 -0.257 0.000 2.216 100 N HA 0.045 4.783 4.740 -0.003 0.000 0.183 100 N C 1.698 177.165 175.510 -0.073 0.000 1.017 100 N CA 1.535 54.511 53.050 -0.124 0.000 0.861 100 N CB -0.531 37.959 38.487 0.006 0.000 0.986 100 N HN 0.484 nan 8.380 nan 0.000 0.428 101 L N 0.545 121.739 121.223 -0.048 0.000 2.081 101 L HA -0.154 4.185 4.340 -0.003 0.000 0.212 101 L C 2.044 178.892 176.870 -0.037 0.000 1.080 101 L CA 1.000 55.839 54.840 -0.002 0.000 0.754 101 L CB -0.337 41.763 42.059 0.068 0.000 0.893 101 L HN 0.151 nan 8.230 nan 0.000 0.433 102 L N -2.077 119.061 121.223 -0.141 0.000 2.095 102 L HA -0.148 4.191 4.340 -0.003 0.000 0.204 102 L C 2.693 179.511 176.870 -0.087 0.000 1.080 102 L CA 0.552 55.280 54.840 -0.186 0.000 0.759 102 L CB -0.847 41.003 42.059 -0.348 0.000 0.914 102 L HN 0.285 nan 8.230 nan 0.000 0.439 103 H N 0.529 119.560 119.070 -0.066 0.000 2.352 103 H HA -0.129 4.425 4.556 -0.003 0.000 0.299 103 H C 2.121 177.424 175.328 -0.041 0.000 1.097 103 H CA 1.369 57.385 56.048 -0.055 0.000 1.311 103 H CB -0.442 29.291 29.762 -0.049 0.000 1.377 103 H HN 0.347 nan 8.280 nan 0.000 0.504 104 N N 0.804 119.557 118.700 0.089 0.000 2.142 104 N HA -0.129 4.609 4.740 -0.003 0.000 0.186 104 N C 1.796 177.315 175.510 0.015 0.000 1.023 104 N CA 0.842 53.917 53.050 0.041 0.000 0.852 104 N CB -0.202 38.301 38.487 0.028 0.000 0.998 104 N HN 0.316 nan 8.380 nan 0.000 0.424 105 E N 1.075 121.276 120.200 0.003 0.000 2.511 105 E HA 0.011 4.359 4.350 -0.003 0.000 0.196 105 E C -0.445 176.143 176.600 -0.021 0.000 1.066 105 E CA -0.019 56.371 56.400 -0.016 0.000 0.871 105 E CB -0.361 29.326 29.700 -0.021 0.000 0.863 105 E HN 0.140 nan 8.360 nan 0.000 0.520 106 N N -0.121 118.580 118.700 0.001 0.000 2.747 106 N HA -0.234 4.504 4.740 -0.003 0.000 0.249 106 N C -0.810 174.693 175.510 -0.011 0.000 1.107 106 N CA 0.902 53.953 53.050 0.003 0.000 0.707 106 N CB -1.840 36.638 38.487 -0.014 0.000 1.054 106 N HN 0.279 nan 8.380 nan 0.000 0.555 107 I N 1.226 121.781 120.570 -0.024 0.000 2.365 107 I HA 0.266 4.434 4.170 -0.003 0.000 0.291 107 I C 1.107 177.209 176.117 -0.025 0.000 1.004 107 I CA -0.577 60.694 61.300 -0.047 0.000 1.311 107 I CB 0.975 38.915 38.000 -0.100 0.000 1.401 107 I HN -0.045 nan 8.210 nan 0.000 0.491 108 I N 8.350 128.928 120.570 0.013 0.000 2.496 108 I HA 0.190 4.358 4.170 -0.003 0.000 0.285 108 I C -2.144 174.023 176.117 0.084 0.000 1.080 108 I CA -1.625 59.722 61.300 0.079 0.000 1.404 108 I CB 0.506 38.582 38.000 0.126 0.000 1.403 108 I HN 0.255 nan 8.210 nan 0.000 0.539 109 P HA 0.309 nan 4.420 nan 0.000 0.284 109 P C -0.309 176.752 177.300 -0.399 0.000 1.253 109 P CA -0.231 62.745 63.100 -0.207 0.000 0.800 109 P CB 1.347 32.887 31.700 -0.266 0.000 0.961 110 G N 1.158 109.502 108.800 -0.760 0.000 2.730 110 G HA2 0.700 4.659 3.960 -0.003 0.000 0.289 110 G HA3 0.700 4.659 3.960 -0.003 0.000 0.289 110 G C -1.815 172.617 174.900 -0.780 0.000 1.341 110 G CA -0.627 43.587 45.100 -1.477 0.000 0.932 110 G HN 0.495 nan 8.290 nan 0.000 0.481 111 I N -0.310 119.865 120.570 -0.658 0.000 2.571 111 I HA 0.408 4.576 4.170 -0.003 0.000 0.289 111 I C -0.211 175.730 176.117 -0.293 0.000 1.115 111 I CA -1.073 59.934 61.300 -0.489 0.000 1.045 111 I CB 2.021 39.579 38.000 -0.736 0.000 1.238 111 I HN 0.423 nan 8.210 nan 0.000 0.424 112 K N 6.213 126.495 120.400 -0.196 0.000 2.412 112 K HA 0.269 4.587 4.320 -0.003 0.000 0.284 112 K C 0.511 177.056 176.600 -0.092 0.000 1.046 112 K CA 0.264 56.507 56.287 -0.074 0.000 0.999 112 K CB 0.651 33.157 32.500 0.011 0.000 0.941 112 K HN 0.626 nan 8.250 nan 0.000 0.474 113 V N 0.277 120.213 119.914 0.036 0.000 3.645 113 V HA 0.073 4.191 4.120 -0.003 0.000 0.275 113 V C 0.177 176.347 176.094 0.127 0.000 1.356 113 V CA 0.053 62.449 62.300 0.160 0.000 1.051 113 V CB -0.507 31.529 31.823 0.355 0.000 0.828 113 V HN 0.823 nan 8.190 nan 0.000 0.441 114 D N 0.705 121.057 120.400 -0.079 0.000 2.362 114 D HA 0.190 4.828 4.640 -0.003 0.000 0.242 114 D C 0.291 176.434 176.300 -0.261 0.000 1.132 114 D CA -0.283 53.446 54.000 -0.451 0.000 0.907 114 D CB 0.770 40.938 40.800 -1.053 0.000 1.195 114 D HN 0.237 nan 8.370 nan 0.000 0.429 115 K N 1.190 121.424 120.400 -0.276 0.000 2.681 115 K HA 0.399 4.717 4.320 -0.003 0.000 0.211 115 K C 0.414 176.930 176.600 -0.140 0.000 1.075 115 K CA -0.222 55.989 56.287 -0.128 0.000 1.141 115 K CB 0.333 32.799 32.500 -0.057 0.000 0.896 115 K HN 0.734 nan 8.250 nan 0.000 0.470 116 G N 1.050 109.724 108.800 -0.211 0.000 2.698 116 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.225 116 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.225 116 G C -0.884 173.912 174.900 -0.174 0.000 1.345 116 G CA -1.026 43.978 45.100 -0.160 0.000 0.871 116 G HN 0.124 nan 8.290 nan 0.000 0.540 117 L N -0.090 121.067 121.223 -0.111 0.000 2.331 117 L HA 0.814 5.153 4.340 -0.003 0.000 0.275 117 L C 0.794 177.637 176.870 -0.046 0.000 1.022 117 L CA -1.110 53.680 54.840 -0.083 0.000 0.812 117 L CB 1.665 43.686 42.059 -0.064 0.000 1.257 117 L HN 1.115 nan 8.230 nan 0.000 0.435 118 V N -1.543 118.355 119.914 -0.027 0.000 3.078 118 V HA 0.537 4.656 4.120 -0.003 0.000 0.311 118 V C -0.627 175.469 176.094 0.003 0.000 1.138 118 V CA -1.084 61.211 62.300 -0.008 0.000 1.007 118 V CB 1.940 33.763 31.823 -0.000 0.000 1.045 118 V HN 0.677 nan 8.190 nan 0.000 0.432 119 N N 1.686 120.390 118.700 0.007 0.000 2.513 119 N HA 0.409 5.148 4.740 -0.003 0.000 0.268 119 N C -0.342 175.179 175.510 0.018 0.000 1.180 119 N CA -0.048 53.010 53.050 0.012 0.000 0.948 119 N CB 1.460 39.953 38.487 0.009 0.000 1.083 119 N HN 0.707 nan 8.380 nan 0.000 0.455 120 I N 3.502 124.086 120.570 0.023 0.000 2.452 120 I HA 0.114 4.283 4.170 -0.003 0.000 0.287 120 I C -1.890 174.239 176.117 0.020 0.000 1.079 120 I CA -1.609 59.707 61.300 0.027 0.000 1.387 120 I CB 0.539 38.560 38.000 0.035 0.000 1.404 120 I HN 0.165 nan 8.210 nan 0.000 0.522 121 P HA 0.086 nan 4.420 nan 0.000 0.271 121 P C 0.186 177.493 177.300 0.011 0.000 1.218 121 P CA -0.155 62.952 63.100 0.012 0.000 0.780 121 P CB 0.456 32.162 31.700 0.010 0.000 0.901 122 C N -0.451 118.855 119.300 0.009 0.000 4.593 122 C HA -0.125 4.333 4.460 -0.003 0.000 0.263 122 C C 0.977 175.974 174.990 0.012 0.000 1.378 122 C CA 1.312 60.335 59.018 0.009 0.000 1.666 122 C CB -3.124 24.619 27.740 0.006 0.000 1.603 122 C HN 0.863 nan 8.230 nan 0.000 0.704 123 T N -2.747 111.816 114.554 0.014 0.000 2.949 123 T HA 0.567 4.915 4.350 -0.003 0.000 0.287 123 T C -0.610 174.097 174.700 0.013 0.000 1.034 123 T CA 0.013 62.123 62.100 0.015 0.000 1.018 123 T CB 1.900 70.780 68.868 0.020 0.000 1.135 123 T HN 0.187 nan 8.240 nan 0.000 0.532 124 D N 0.801 121.208 120.400 0.012 0.000 2.558 124 D HA 0.110 4.748 4.640 -0.003 0.000 0.221 124 D C 0.507 176.813 176.300 0.010 0.000 1.143 124 D CA 0.098 54.104 54.000 0.010 0.000 1.010 124 D CB -0.779 40.026 40.800 0.009 0.000 1.068 124 D HN 0.805 nan 8.370 nan 0.000 0.511 125 E N 1.301 121.508 120.200 0.011 0.000 2.440 125 E HA -0.261 4.087 4.350 -0.003 0.000 0.246 125 E C -0.834 175.773 176.600 0.011 0.000 1.165 125 E CA 0.447 56.853 56.400 0.010 0.000 0.726 125 E CB -0.587 29.118 29.700 0.009 0.000 1.271 125 E HN 0.665 nan 8.360 nan 0.000 0.397 126 E N 0.460 120.668 120.200 0.015 0.000 2.319 126 E HA 0.241 4.590 4.350 -0.003 0.000 0.268 126 E C -0.256 176.356 176.600 0.021 0.000 1.050 126 E CA -0.557 55.853 56.400 0.017 0.000 0.878 126 E CB 0.864 30.577 29.700 0.021 0.000 1.066 126 E HN 0.007 nan 8.360 nan 0.000 0.406 127 K N 1.248 121.661 120.400 0.021 0.000 2.159 127 K HA 0.311 4.630 4.320 -0.003 0.000 0.266 127 K C -0.485 176.135 176.600 0.032 0.000 0.975 127 K CA -0.469 55.828 56.287 0.017 0.000 0.865 127 K CB 1.858 34.360 32.500 0.003 0.000 1.087 127 K HN 0.343 nan 8.250 nan 0.000 0.446 128 S N 1.195 116.914 115.700 0.031 0.000 2.472 128 S HA 0.388 4.857 4.470 -0.003 0.000 0.303 128 S C -0.649 173.962 174.600 0.019 0.000 1.099 128 S CA -0.463 57.771 58.200 0.057 0.000 1.077 128 S CB 0.794 64.036 63.200 0.071 0.000 1.031 128 S HN 0.424 nan 8.310 nan 0.000 0.487 129 T N 5.562 120.135 114.554 0.031 0.000 2.743 129 T HA 0.332 4.680 4.350 -0.003 0.000 0.293 129 T C -0.135 174.503 174.700 -0.103 0.000 0.945 129 T CA -0.502 61.509 62.100 -0.148 0.000 1.030 129 T CB 0.837 69.493 68.868 -0.354 0.000 0.912 129 T HN 0.619 nan 8.240 nan 0.000 0.483 130 Q N 1.189 120.873 119.800 -0.193 0.000 2.260 130 Q HA 0.541 4.879 4.340 -0.003 0.000 0.238 130 Q C 1.006 176.875 176.000 -0.219 0.000 0.948 130 Q CA -0.236 55.517 55.803 -0.083 0.000 0.895 130 Q CB 1.591 30.297 28.738 -0.054 0.000 1.218 130 Q HN 1.022 nan 8.270 nan 0.000 0.470 131 G N 0.022 108.875 108.800 0.089 0.000 3.254 131 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.219 131 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.219 131 G C 0.651 175.792 174.900 0.401 0.000 0.964 131 G CA -0.344 44.871 45.100 0.192 0.000 0.823 131 G HN 0.485 nan 8.290 nan 0.000 0.579 132 L N 1.196 122.667 121.223 0.412 0.000 2.275 132 L HA 0.156 4.494 4.340 -0.003 0.000 0.215 132 L C 0.295 177.256 176.870 0.151 0.000 1.119 132 L CA 0.574 55.566 54.840 0.254 0.000 0.790 132 L CB -0.206 41.959 42.059 0.175 0.000 0.919 132 L HN 0.064 nan 8.230 nan 0.000 0.443 133 D N 0.906 121.385 120.400 0.131 0.000 2.358 133 D HA 0.255 4.893 4.640 -0.003 0.000 0.258 133 D C 1.174 177.515 176.300 0.069 0.000 1.223 133 D CA 0.988 55.037 54.000 0.082 0.000 0.886 133 D CB 0.998 41.838 40.800 0.067 0.000 1.120 133 D HN 0.256 nan 8.370 nan 0.000 0.482 134 G N 2.028 110.855 108.800 0.046 0.000 2.155 134 G HA2 -0.338 3.621 3.960 -0.003 0.000 0.257 134 G HA3 -0.338 3.621 3.960 -0.003 0.000 0.257 134 G C 0.978 175.897 174.900 0.032 0.000 0.983 134 G CA 0.477 45.592 45.100 0.026 0.000 0.676 134 G HN 0.503 nan 8.290 nan 0.000 0.528 135 L N 0.685 121.949 121.223 0.069 0.000 2.046 135 L HA 0.380 4.718 4.340 -0.003 0.000 0.208 135 L C 2.938 179.838 176.870 0.050 0.000 1.077 135 L CA 3.050 57.951 54.840 0.101 0.000 0.747 135 L CB -1.050 41.107 42.059 0.164 0.000 0.896 135 L HN 0.723 nan 8.230 nan 0.000 0.432 136 A N -0.667 122.163 122.820 0.017 0.000 1.917 136 A HA -0.211 4.107 4.320 -0.003 0.000 0.219 136 A C 2.136 179.704 177.584 -0.027 0.000 1.182 136 A CA 1.910 53.940 52.037 -0.011 0.000 0.633 136 A CB -0.599 18.387 19.000 -0.024 0.000 0.819 136 A HN 0.567 nan 8.150 nan 0.000 0.448 137 E N -0.258 119.921 120.200 -0.035 0.000 2.152 137 E HA -0.115 4.233 4.350 -0.003 0.000 0.192 137 E C 2.228 178.760 176.600 -0.115 0.000 0.983 137 E CA 0.714 57.079 56.400 -0.058 0.000 0.818 137 E CB -0.341 29.329 29.700 -0.050 0.000 0.758 137 E HN 0.618 nan 8.360 nan 0.000 0.467 138 R N 0.174 120.587 120.500 -0.146 0.000 2.092 138 R HA -0.054 4.285 4.340 -0.003 0.000 0.231 138 R C 2.546 178.585 176.300 -0.435 0.000 1.119 138 R CA 1.209 57.085 56.100 -0.373 0.000 0.970 138 R CB -0.554 29.583 30.300 -0.271 0.000 0.864 138 R HN 0.191 nan 8.270 nan 0.000 0.440 139 C N 1.057 120.309 119.300 -0.080 0.000 2.429 139 C HA -0.082 4.377 4.460 -0.003 0.000 0.277 139 C C 2.460 177.494 174.990 0.073 0.000 1.262 139 C CA 0.730 59.800 59.018 0.085 0.000 1.733 139 C CB -0.622 27.166 27.740 0.080 0.000 2.010 139 C HN 0.465 nan 8.230 nan 0.000 0.483 140 K N 0.643 121.045 120.400 0.004 0.000 2.063 140 K HA -0.192 4.127 4.320 -0.003 0.000 0.208 140 K C 1.967 178.611 176.600 0.073 0.000 1.048 140 K CA 1.505 57.811 56.287 0.031 0.000 0.928 140 K CB -0.242 32.252 32.500 -0.011 0.000 0.713 140 K HN 0.592 nan 8.250 nan 0.000 0.442 141 E N -0.321 119.865 120.200 -0.022 0.000 2.077 141 E HA -0.173 4.175 4.350 -0.003 0.000 0.193 141 E C 1.921 178.613 176.600 0.155 0.000 0.989 141 E CA 1.163 57.567 56.400 0.008 0.000 0.800 141 E CB -0.024 29.595 29.700 -0.135 0.000 0.746 141 E HN 0.304 nan 8.360 nan 0.000 0.452 142 Y N -0.861 119.534 120.300 0.158 0.000 2.242 142 Y HA -0.207 4.341 4.550 -0.003 0.000 0.291 142 Y C 2.086 178.012 175.900 0.045 0.000 1.137 142 Y CA 0.788 58.933 58.100 0.075 0.000 1.181 142 Y CB -0.927 37.552 38.460 0.033 0.000 0.989 142 Y HN 0.198 nan 8.280 nan 0.000 0.527 143 Y N 1.008 121.394 120.300 0.143 0.000 2.181 143 Y HA -0.204 4.345 4.550 -0.002 0.000 0.288 143 Y C 2.185 178.121 175.900 0.060 0.000 1.146 143 Y CA 1.677 59.820 58.100 0.072 0.000 1.164 143 Y CB -0.187 38.302 38.460 0.049 0.000 0.982 143 Y HN -0.034 nan 8.280 nan 0.000 0.515 144 K N -0.295 120.220 120.400 0.191 0.000 2.097 144 K HA -0.124 4.194 4.320 -0.003 0.000 0.206 144 K C 2.177 178.807 176.600 0.051 0.000 1.049 144 K CA 1.007 57.360 56.287 0.110 0.000 0.933 144 K CB -0.301 32.285 32.500 0.145 0.000 0.717 144 K HN 0.376 nan 8.250 nan 0.000 0.442 145 A N 0.150 123.018 122.820 0.080 0.000 2.119 145 A HA 0.048 4.367 4.320 -0.003 0.000 0.217 145 A C 1.543 179.061 177.584 -0.111 0.000 1.153 145 A CA 1.455 53.487 52.037 -0.009 0.000 0.692 145 A CB -0.235 18.646 19.000 -0.198 0.000 0.799 145 A HN 0.471 nan 8.150 nan 0.000 0.458 146 G N -2.781 105.939 108.800 -0.134 0.000 2.229 146 G HA2 0.203 4.162 3.960 -0.003 0.000 0.189 146 G HA3 0.203 4.162 3.960 -0.003 0.000 0.189 146 G C 0.365 175.161 174.900 -0.174 0.000 1.000 146 G CA 0.022 45.036 45.100 -0.143 0.000 0.663 146 G HN 1.455 nan 8.290 nan 0.000 0.493 147 A N -0.038 122.675 122.820 -0.178 0.000 2.450 147 A HA 0.745 5.063 4.320 -0.003 0.000 0.255 147 A C 1.153 178.688 177.584 -0.083 0.000 1.096 147 A CA 0.729 52.659 52.037 -0.179 0.000 0.778 147 A CB 0.462 19.342 19.000 -0.199 0.000 1.031 147 A HN 0.268 nan 8.150 nan 0.000 0.494 148 R N 0.349 120.830 120.500 -0.033 0.000 2.373 148 R HA 0.304 4.643 4.340 -0.003 0.000 0.221 148 R C -0.483 175.963 176.300 0.242 0.000 0.893 148 R CA 0.495 56.679 56.100 0.139 0.000 1.049 148 R CB 0.117 30.506 30.300 0.148 0.000 1.119 148 R HN 0.780 nan 8.270 nan 0.000 0.535 149 F N -2.722 117.244 119.950 0.026 0.000 2.685 149 F HA 0.887 5.412 4.527 -0.003 0.000 0.315 149 F C -1.315 174.507 175.800 0.037 0.000 1.126 149 F CA -1.889 56.126 58.000 0.025 0.000 0.950 149 F CB 1.023 40.022 39.000 -0.001 0.000 1.360 149 F HN -0.163 nan 8.300 nan 0.000 0.469 150 A N 1.779 124.725 122.820 0.210 0.000 2.479 150 A HA 0.798 5.116 4.320 -0.003 0.000 0.296 150 A C -1.646 176.149 177.584 0.352 0.000 1.121 150 A CA -0.925 51.212 52.037 0.166 0.000 0.743 150 A CB 2.114 21.273 19.000 0.264 0.000 1.323 150 A HN 0.865 nan 8.150 nan 0.000 0.415 151 K N 1.056 121.615 120.400 0.264 0.000 2.427 151 K HA 0.410 4.728 4.320 -0.003 0.000 0.252 151 K C -2.207 174.447 176.600 0.090 0.000 0.931 151 K CA -0.365 56.056 56.287 0.223 0.000 0.793 151 K CB 1.861 34.451 32.500 0.149 0.000 1.211 151 K HN 0.811 nan 8.250 nan 0.000 0.426 152 W N 6.476 127.567 121.300 -0.348 0.000 2.802 152 W HA 0.324 4.982 4.660 -0.003 0.000 0.331 152 W C -1.587 174.735 176.519 -0.327 0.000 1.021 152 W CA -0.583 56.406 57.345 -0.593 0.000 1.259 152 W CB 1.035 29.497 29.460 -1.663 0.000 1.323 152 W HN 0.689 nan 8.180 nan 0.000 0.432 153 R N 4.198 124.545 120.500 -0.255 0.000 2.229 153 R HA 0.480 4.819 4.340 -0.003 0.000 0.328 153 R C -0.127 176.066 176.300 -0.179 0.000 1.009 153 R CA 0.218 56.238 56.100 -0.132 0.000 0.864 153 R CB 1.059 31.298 30.300 -0.102 0.000 1.085 153 R HN 0.404 nan 8.270 nan 0.000 0.453 154 T N 0.154 114.704 114.554 -0.007 0.000 2.940 154 T HA 0.553 4.902 4.350 -0.003 0.000 0.288 154 T C -0.456 174.254 174.700 0.016 0.000 1.033 154 T CA -0.807 61.305 62.100 0.020 0.000 1.033 154 T CB 2.018 70.966 68.868 0.132 0.000 1.079 154 T HN 0.235 nan 8.240 nan 0.000 0.496 155 V N 2.364 122.285 119.914 0.012 0.000 2.525 155 V HA 0.512 4.630 4.120 -0.003 0.000 0.299 155 V C -0.884 175.219 176.094 0.015 0.000 1.034 155 V CA -0.763 61.543 62.300 0.010 0.000 0.863 155 V CB 1.244 33.065 31.823 -0.002 0.000 0.999 155 V HN 0.772 nan 8.190 nan 0.000 0.423 156 L N 5.004 126.234 121.223 0.012 0.000 2.319 156 L HA 0.773 5.112 4.340 -0.003 0.000 0.267 156 L C -0.303 176.559 176.870 -0.012 0.000 1.011 156 L CA -0.686 54.156 54.840 0.004 0.000 0.818 156 L CB 2.052 44.113 42.059 0.003 0.000 1.316 156 L HN 0.371 nan 8.230 nan 0.000 0.432 157 V N 2.118 122.018 119.914 -0.022 0.000 2.823 157 V HA 0.510 4.629 4.120 -0.003 0.000 0.312 157 V C -0.568 175.480 176.094 -0.077 0.000 1.072 157 V CA -0.516 61.761 62.300 -0.038 0.000 0.937 157 V CB 2.436 34.249 31.823 -0.016 0.000 1.013 157 V HN 0.506 nan 8.190 nan 0.000 0.430 158 I N 4.306 124.793 120.570 -0.138 0.000 2.307 158 I HA 0.422 4.591 4.170 -0.003 0.000 0.289 158 I C -0.831 175.191 176.117 -0.158 0.000 1.021 158 I CA 0.009 61.169 61.300 -0.233 0.000 1.224 158 I CB 1.208 38.866 38.000 -0.570 0.000 1.376 158 I HN 0.502 nan 8.210 nan 0.000 0.470 159 D N 4.799 125.144 120.400 -0.092 0.000 2.429 159 D HA 0.102 4.741 4.640 -0.003 0.000 0.255 159 D C 1.075 177.359 176.300 -0.028 0.000 1.257 159 D CA -0.305 53.674 54.000 -0.036 0.000 0.890 159 D CB 1.041 41.834 40.800 -0.011 0.000 1.267 159 D HN 0.548 nan 8.370 nan 0.000 0.521 160 T N 0.026 114.563 114.554 -0.028 0.000 2.685 160 T HA -0.219 4.129 4.350 -0.003 0.000 0.268 160 T C 1.923 176.622 174.700 -0.001 0.000 1.034 160 T CA 1.414 63.505 62.100 -0.015 0.000 1.149 160 T CB -0.134 68.735 68.868 0.001 0.000 0.860 160 T HN 0.343 nan 8.240 nan 0.000 0.449 161 A N 1.786 124.610 122.820 0.006 0.000 1.969 161 A HA -0.003 4.315 4.320 -0.003 0.000 0.218 161 A C 2.067 179.655 177.584 0.006 0.000 1.169 161 A CA 1.128 53.170 52.037 0.009 0.000 0.635 161 A CB -0.376 18.633 19.000 0.013 0.000 0.810 161 A HN 0.544 nan 8.150 nan 0.000 0.445 162 K N -0.758 119.644 120.400 0.003 0.000 2.500 162 K HA 0.298 4.616 4.320 -0.003 0.000 0.206 162 K C 0.778 177.377 176.600 -0.001 0.000 1.034 162 K CA 0.322 56.610 56.287 0.002 0.000 1.179 162 K CB -0.079 32.423 32.500 0.004 0.000 0.884 162 K HN 0.497 nan 8.250 nan 0.000 0.493 163 G N 2.256 111.054 108.800 -0.004 0.000 2.361 163 G HA2 -0.318 3.641 3.960 -0.003 0.000 0.294 163 G HA3 -0.318 3.641 3.960 -0.003 0.000 0.294 163 G C -0.003 174.891 174.900 -0.011 0.000 1.004 163 G CA 0.371 45.467 45.100 -0.006 0.000 0.870 163 G HN 0.282 nan 8.290 nan 0.000 0.510 164 K N 0.696 121.085 120.400 -0.019 0.000 2.457 164 K HA 0.311 4.629 4.320 -0.003 0.000 0.226 164 K C -2.735 173.844 176.600 -0.035 0.000 1.114 164 K CA -1.331 54.944 56.287 -0.020 0.000 1.089 164 K CB 1.651 34.143 32.500 -0.013 0.000 1.739 164 K HN 0.215 nan 8.250 nan 0.000 0.473 165 P HA 0.145 nan 4.420 nan 0.000 0.293 165 P C -0.510 176.787 177.300 -0.006 0.000 1.427 165 P CA -0.515 62.575 63.100 -0.017 0.000 1.031 165 P CB 1.278 32.963 31.700 -0.026 0.000 1.035 166 T N -0.638 113.920 114.554 0.007 0.000 2.849 166 T HA 0.205 4.553 4.350 -0.003 0.000 0.284 166 T C 0.991 175.705 174.700 0.023 0.000 1.004 166 T CA -0.277 61.831 62.100 0.014 0.000 1.021 166 T CB 0.600 69.481 68.868 0.022 0.000 1.013 166 T HN 0.094 nan 8.240 nan 0.000 0.527 167 D N 0.065 120.480 120.400 0.025 0.000 2.126 167 D HA -0.130 4.508 4.640 -0.003 0.000 0.190 167 D C 2.039 178.398 176.300 0.100 0.000 1.001 167 D CA 1.040 55.051 54.000 0.019 0.000 0.841 167 D CB -0.328 40.493 40.800 0.036 0.000 0.949 167 D HN 0.484 nan 8.370 nan 0.000 0.446 168 L N 0.542 121.855 121.223 0.150 0.000 1.990 168 L HA -0.272 4.066 4.340 -0.003 0.000 0.213 168 L C 2.491 179.444 176.870 0.138 0.000 1.072 168 L CA 1.735 56.676 54.840 0.168 0.000 0.755 168 L CB -0.392 41.718 42.059 0.085 0.000 0.889 168 L HN 0.060 nan 8.230 nan 0.000 0.432 169 S N -0.188 115.564 115.700 0.087 0.000 2.370 169 S HA -0.219 4.250 4.470 -0.003 0.000 0.226 169 S C 1.875 176.527 174.600 0.087 0.000 1.033 169 S CA 1.581 59.826 58.200 0.075 0.000 1.011 169 S CB -0.339 62.887 63.200 0.045 0.000 0.852 169 S HN 0.409 nan 8.310 nan 0.000 0.457 170 I N 0.412 121.021 120.570 0.065 0.000 2.202 170 I HA -0.163 4.005 4.170 -0.003 0.000 0.242 170 I C 2.387 178.557 176.117 0.089 0.000 1.091 170 I CA 1.731 63.057 61.300 0.043 0.000 1.368 170 I CB -0.535 37.454 38.000 -0.019 0.000 1.058 170 I HN 0.423 nan 8.210 nan 0.000 0.410 171 H N 0.029 119.135 119.070 0.061 0.000 2.265 171 H HA -0.289 4.266 4.556 -0.002 0.000 0.293 171 H C 2.240 177.647 175.328 0.132 0.000 1.089 171 H CA 2.072 58.166 56.048 0.076 0.000 1.244 171 H CB 0.063 29.840 29.762 0.024 0.000 1.355 171 H HN 0.258 nan 8.280 nan 0.000 0.485 172 E N 0.110 120.470 120.200 0.266 0.000 2.038 172 E HA -0.155 4.193 4.350 -0.003 0.000 0.195 172 E C 2.232 178.974 176.600 0.236 0.000 1.000 172 E CA 2.226 58.756 56.400 0.216 0.000 0.803 172 E CB -0.648 29.141 29.700 0.149 0.000 0.750 172 E HN 0.326 nan 8.360 nan 0.000 0.448 173 T N 0.511 115.178 114.554 0.188 0.000 2.635 173 T HA -0.210 4.138 4.350 -0.003 0.000 0.267 173 T C 1.834 176.633 174.700 0.166 0.000 1.040 173 T CA 2.204 64.407 62.100 0.172 0.000 1.156 173 T CB -0.797 68.142 68.868 0.119 0.000 0.863 173 T HN 0.414 nan 8.240 nan 0.000 0.430 174 A N 0.752 123.669 122.820 0.161 0.000 1.902 174 A HA -0.114 4.204 4.320 -0.003 0.000 0.217 174 A C 2.206 179.887 177.584 0.161 0.000 1.181 174 A CA 1.370 53.485 52.037 0.130 0.000 0.623 174 A CB -1.033 18.049 19.000 0.137 0.000 0.818 174 A HN 0.751 nan 8.150 nan 0.000 0.443 175 W N 0.520 121.849 121.300 0.048 0.000 2.409 175 W HA -0.088 4.572 4.660 -0.000 0.000 0.299 175 W C 2.133 178.647 176.519 -0.008 0.000 1.203 175 W CA 1.341 58.703 57.345 0.027 0.000 1.298 175 W CB -0.334 29.158 29.460 0.053 0.000 1.127 175 W HN 0.397 nan 8.180 nan 0.000 0.528 176 G N 1.040 109.918 108.800 0.129 0.000 2.422 176 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.218 176 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.218 176 G C 1.591 176.315 174.900 -0.293 0.000 1.146 176 G CA 0.865 45.975 45.100 0.016 0.000 0.769 176 G HN 0.222 nan 8.290 nan 0.000 0.547 177 L N 0.536 121.650 121.223 -0.181 0.000 2.083 177 L HA -0.024 4.314 4.340 -0.003 0.000 0.209 177 L C 3.330 180.032 176.870 -0.280 0.000 1.083 177 L CA 0.960 55.637 54.840 -0.272 0.000 0.752 177 L CB -0.224 41.791 42.059 -0.073 0.000 0.899 177 L HN 0.315 nan 8.230 nan 0.000 0.433 178 A N -0.548 122.071 122.820 -0.335 0.000 1.929 178 A HA -0.110 4.208 4.320 -0.003 0.000 0.216 178 A C 2.364 179.647 177.584 -0.502 0.000 1.176 178 A CA 0.853 52.639 52.037 -0.417 0.000 0.628 178 A CB -0.246 18.462 19.000 -0.486 0.000 0.816 178 A HN 0.208 nan 8.150 nan 0.000 0.444 179 R N -1.268 118.887 120.500 -0.574 0.000 2.066 179 R HA -0.132 4.206 4.340 -0.003 0.000 0.232 179 R C 2.116 178.171 176.300 -0.408 0.000 1.131 179 R CA 1.685 57.499 56.100 -0.477 0.000 0.955 179 R CB -1.243 28.813 30.300 -0.407 0.000 0.851 179 R HN 0.743 nan 8.270 nan 0.000 0.432 180 Y N 1.554 121.444 120.300 -0.683 0.000 2.069 180 Y HA -0.306 4.242 4.550 -0.003 0.000 0.278 180 Y C 2.253 177.902 175.900 -0.419 0.000 1.175 180 Y CA 1.797 59.458 58.100 -0.731 0.000 1.134 180 Y CB -0.708 36.879 38.460 -1.456 0.000 0.965 180 Y HN 0.068 nan 8.280 nan 0.000 0.498 181 A N 0.350 122.656 122.820 -0.857 0.000 1.883 181 A HA -0.221 4.097 4.320 -0.003 0.000 0.217 181 A C 2.528 179.811 177.584 -0.502 0.000 1.186 181 A CA 2.736 54.286 52.037 -0.812 0.000 0.624 181 A CB -1.546 17.174 19.000 -0.466 0.000 0.822 181 A HN 0.724 nan 8.150 nan 0.000 0.444 182 S N -0.197 115.271 115.700 -0.387 0.000 2.402 182 S HA -0.081 4.387 4.470 -0.003 0.000 0.229 182 S C 1.841 176.300 174.600 -0.234 0.000 1.021 182 S CA 1.393 59.429 58.200 -0.274 0.000 0.974 182 S CB -0.669 62.379 63.200 -0.253 0.000 0.800 182 S HN 0.473 nan 8.310 nan 0.000 0.484 183 I N 1.024 121.443 120.570 -0.252 0.000 2.333 183 I HA -0.111 4.057 4.170 -0.003 0.000 0.246 183 I C 2.627 178.644 176.117 -0.166 0.000 1.106 183 I CA 0.625 61.820 61.300 -0.175 0.000 1.411 183 I CB -0.615 37.305 38.000 -0.133 0.000 1.082 183 I HN 0.387 nan 8.210 nan 0.000 0.420 184 C N 0.521 119.674 119.300 -0.244 0.000 2.413 184 C HA -0.211 4.248 4.460 -0.003 0.000 0.278 184 C C 2.874 177.774 174.990 -0.150 0.000 1.224 184 C CA 1.052 59.954 59.018 -0.194 0.000 1.732 184 C CB -1.145 26.393 27.740 -0.337 0.000 2.050 184 C HN 0.512 nan 8.230 nan 0.000 0.463 185 Q N 0.232 119.923 119.800 -0.183 0.000 2.135 185 Q HA -0.291 4.047 4.340 -0.003 0.000 0.204 185 Q C 2.282 178.211 176.000 -0.117 0.000 0.981 185 Q CA 2.050 57.773 55.803 -0.134 0.000 0.856 185 Q CB -0.357 28.298 28.738 -0.138 0.000 0.902 185 Q HN 0.851 nan 8.270 nan 0.000 0.425 186 Q N 0.702 120.429 119.800 -0.123 0.000 2.167 186 Q HA -0.136 4.203 4.340 -0.003 0.000 0.202 186 Q C 0.376 176.307 176.000 -0.114 0.000 0.970 186 Q CA 1.687 57.426 55.803 -0.107 0.000 0.855 186 Q CB 0.016 28.695 28.738 -0.099 0.000 0.911 186 Q HN 0.306 nan 8.270 nan 0.000 0.438 187 N N 0.158 118.789 118.700 -0.115 0.000 2.320 187 N HA 0.243 4.981 4.740 -0.003 0.000 0.237 187 N C -1.016 174.388 175.510 -0.178 0.000 1.129 187 N CA -0.174 52.798 53.050 -0.130 0.000 0.854 187 N CB 0.505 38.946 38.487 -0.076 0.000 1.083 187 N HN 0.181 nan 8.380 nan 0.000 0.504 188 R N -0.067 120.328 120.500 -0.174 0.000 3.532 188 R HA -0.142 4.197 4.340 -0.003 0.000 0.284 188 R C -1.077 175.213 176.300 -0.017 0.000 1.140 188 R CA 0.500 56.486 56.100 -0.190 0.000 0.768 188 R CB -2.273 27.714 30.300 -0.522 0.000 1.252 188 R HN 0.305 nan 8.270 nan 0.000 0.454 189 L N 0.544 121.776 121.223 0.014 0.000 2.362 189 L HA 0.453 4.792 4.340 -0.003 0.000 0.275 189 L C 0.505 177.402 176.870 0.045 0.000 0.998 189 L CA -1.235 53.659 54.840 0.090 0.000 0.820 189 L CB 2.223 44.344 42.059 0.103 0.000 1.270 189 L HN -0.186 nan 8.230 nan 0.000 0.415 190 V N 5.141 125.120 119.914 0.108 0.000 2.446 190 V HA 0.111 4.230 4.120 -0.003 0.000 0.276 190 V C -1.852 174.297 176.094 0.092 0.000 1.030 190 V CA -0.974 61.368 62.300 0.070 0.000 1.033 190 V CB 0.547 32.417 31.823 0.079 0.000 0.993 190 V HN 0.552 nan 8.190 nan 0.000 0.477 191 P HA 0.337 nan 4.420 nan 0.000 0.287 191 P C -0.475 176.892 177.300 0.111 0.000 1.281 191 P CA -0.287 62.794 63.100 -0.032 0.000 0.781 191 P CB 0.910 32.328 31.700 -0.469 0.000 0.903 192 I N 3.728 124.466 120.570 0.279 0.000 2.337 192 I HA 0.117 4.285 4.170 -0.003 0.000 0.291 192 I C 0.331 176.611 176.117 0.271 0.000 1.046 192 I CA -0.737 60.682 61.300 0.199 0.000 1.324 192 I CB 0.958 39.076 38.000 0.197 0.000 1.409 192 I HN 0.025 nan 8.210 nan 0.000 0.494 193 V N 6.572 126.571 119.914 0.141 0.000 2.353 193 V HA 0.166 4.284 4.120 -0.003 0.000 0.264 193 V C 0.356 176.477 176.094 0.044 0.000 1.049 193 V CA -0.429 61.941 62.300 0.117 0.000 0.896 193 V CB 0.782 32.583 31.823 -0.038 0.000 1.025 193 V HN 0.724 nan 8.190 nan 0.000 0.475 194 E N 8.099 128.349 120.200 0.083 0.000 2.121 194 E HA 0.350 4.699 4.350 -0.003 0.000 0.255 194 E C -2.580 174.056 176.600 0.061 0.000 0.906 194 E CA -2.038 54.397 56.400 0.058 0.000 0.745 194 E CB 1.800 31.539 29.700 0.065 0.000 1.155 194 E HN 0.453 nan 8.360 nan 0.000 0.424 195 P HA 0.171 nan 4.420 nan 0.000 0.227 195 P C -0.807 176.514 177.300 0.034 0.000 1.815 195 P CA -0.320 62.802 63.100 0.036 0.000 1.134 195 P CB 0.202 31.910 31.700 0.014 0.000 1.795 196 E N 3.663 123.886 120.200 0.037 0.000 2.265 196 E HA 0.145 4.494 4.350 -0.003 0.000 0.272 196 E C -0.364 176.251 176.600 0.024 0.000 1.067 196 E CA -0.436 55.986 56.400 0.037 0.000 0.900 196 E CB 0.239 29.961 29.700 0.038 0.000 1.017 196 E HN 0.394 nan 8.360 nan 0.000 0.431 197 I N 6.607 127.188 120.570 0.019 0.000 2.301 197 I HA 0.108 4.276 4.170 -0.003 0.000 0.292 197 I C 0.428 176.537 176.117 -0.012 0.000 1.046 197 I CA -0.494 60.804 61.300 -0.003 0.000 1.282 197 I CB 0.490 38.483 38.000 -0.012 0.000 1.409 197 I HN 0.445 nan 8.210 nan 0.000 0.484 198 L N 5.209 126.421 121.223 -0.019 0.000 2.483 198 L HA 0.063 4.402 4.340 -0.003 0.000 0.276 198 L C 1.456 178.272 176.870 -0.091 0.000 1.213 198 L CA 0.049 54.871 54.840 -0.031 0.000 0.843 198 L CB 0.706 42.763 42.059 -0.004 0.000 1.107 198 L HN 0.736 nan 8.230 nan 0.000 0.487 199 A N 1.204 123.875 122.820 -0.247 0.000 2.251 199 A HA 0.030 4.349 4.320 -0.003 0.000 0.209 199 A C 0.381 177.607 177.584 -0.596 0.000 1.187 199 A CA -0.220 51.522 52.037 -0.492 0.000 0.823 199 A CB -0.433 18.024 19.000 -0.905 0.000 0.846 199 A HN 0.734 nan 8.150 nan 0.000 0.486 200 D N 0.793 121.033 120.400 -0.266 0.000 2.455 200 D HA 0.421 5.059 4.640 -0.003 0.000 0.241 200 D C 0.804 177.162 176.300 0.098 0.000 1.138 200 D CA 1.862 55.855 54.000 -0.011 0.000 0.877 200 D CB 0.954 41.814 40.800 0.099 0.000 1.187 200 D HN 0.570 nan 8.370 nan 0.000 0.451 201 G N 2.710 111.574 108.800 0.106 0.000 2.434 201 G HA2 -0.072 3.886 3.960 -0.003 0.000 0.671 201 G HA3 -0.072 3.886 3.960 -0.003 0.000 0.671 201 G C -2.836 172.080 174.900 0.027 0.000 1.280 201 G CA -0.749 44.430 45.100 0.132 0.000 0.975 201 G HN 0.371 nan 8.290 nan 0.000 0.510 202 P HA 0.203 nan 4.420 nan 0.000 0.289 202 P C 0.314 177.576 177.300 -0.063 0.000 1.599 202 P CA -0.202 62.872 63.100 -0.043 0.000 1.239 202 P CB -0.235 31.472 31.700 0.012 0.000 1.581 203 H N -0.269 118.794 119.070 -0.011 0.000 2.771 203 H HA 0.287 4.842 4.556 -0.002 0.000 0.364 203 H C 0.180 175.503 175.328 -0.009 0.000 1.133 203 H CA -0.199 55.843 56.048 -0.011 0.000 1.423 203 H CB 0.228 29.979 29.762 -0.019 0.000 1.425 203 H HN 0.001 nan 8.280 nan 0.000 0.606 204 S N 1.866 117.600 115.700 0.058 0.000 2.608 204 S HA 0.027 4.495 4.470 -0.003 0.000 0.261 204 S C 1.502 176.139 174.600 0.062 0.000 1.314 204 S CA -0.461 57.752 58.200 0.021 0.000 0.992 204 S CB 0.642 63.868 63.200 0.043 0.000 0.935 204 S HN 0.769 nan 8.310 nan 0.000 0.564 205 I N 0.562 121.153 120.570 0.035 0.000 2.361 205 I HA -0.144 4.024 4.170 -0.003 0.000 0.251 205 I C 2.138 178.303 176.117 0.080 0.000 1.133 205 I CA 1.555 62.889 61.300 0.056 0.000 1.413 205 I CB -0.231 37.796 38.000 0.044 0.000 1.073 205 I HN 0.788 nan 8.210 nan 0.000 0.424 206 E N -0.028 120.217 120.200 0.076 0.000 2.077 206 E HA -0.186 4.163 4.350 -0.003 0.000 0.193 206 E C 2.160 178.801 176.600 0.068 0.000 0.989 206 E CA 1.428 57.872 56.400 0.073 0.000 0.800 206 E CB -0.236 29.504 29.700 0.067 0.000 0.746 206 E HN 0.325 nan 8.360 nan 0.000 0.452 207 V N 0.446 120.409 119.914 0.082 0.000 2.343 207 V HA -0.319 3.799 4.120 -0.003 0.000 0.247 207 V C 2.407 178.529 176.094 0.047 0.000 1.051 207 V CA 1.715 64.055 62.300 0.066 0.000 1.036 207 V CB -0.415 31.460 31.823 0.087 0.000 0.654 207 V HN 0.560 nan 8.190 nan 0.000 0.451 208 C N 0.340 119.706 119.300 0.111 0.000 2.413 208 C HA -0.169 4.289 4.460 -0.003 0.000 0.276 208 C C 3.067 178.079 174.990 0.036 0.000 1.248 208 C CA 1.004 60.065 59.018 0.071 0.000 1.742 208 C CB -1.271 26.558 27.740 0.150 0.000 2.017 208 C HN 0.592 nan 8.230 nan 0.000 0.481 209 A N -0.193 122.654 122.820 0.045 0.000 1.883 209 A HA -0.088 4.231 4.320 -0.003 0.000 0.217 209 A C 2.393 179.989 177.584 0.020 0.000 1.186 209 A CA 2.297 54.352 52.037 0.030 0.000 0.624 209 A CB -1.045 17.976 19.000 0.034 0.000 0.822 209 A HN 0.474 nan 8.150 nan 0.000 0.444 210 V N -0.424 119.503 119.914 0.021 0.000 2.287 210 V HA -0.263 3.856 4.120 -0.003 0.000 0.248 210 V C 2.610 178.706 176.094 0.003 0.000 1.053 210 V CA 2.223 64.531 62.300 0.014 0.000 1.027 210 V CB -0.667 31.165 31.823 0.015 0.000 0.646 210 V HN 0.390 nan 8.190 nan 0.000 0.447 211 V N -0.419 119.489 119.914 -0.009 0.000 2.307 211 V HA -0.237 3.881 4.120 -0.003 0.000 0.245 211 V C 2.542 178.631 176.094 -0.008 0.000 1.045 211 V CA 2.519 64.805 62.300 -0.022 0.000 1.024 211 V CB -0.975 30.812 31.823 -0.060 0.000 0.651 211 V HN 0.635 nan 8.190 nan 0.000 0.449 212 T N -0.576 113.979 114.554 0.001 0.000 2.759 212 T HA -0.307 4.041 4.350 -0.003 0.000 0.269 212 T C 1.874 176.591 174.700 0.027 0.000 1.042 212 T CA 1.946 64.057 62.100 0.017 0.000 1.140 212 T CB -0.243 68.641 68.868 0.027 0.000 0.864 212 T HN 0.539 nan 8.240 nan 0.000 0.455 213 Q N 0.826 120.639 119.800 0.022 0.000 2.079 213 Q HA -0.117 4.221 4.340 -0.003 0.000 0.200 213 Q C 2.393 178.412 176.000 0.031 0.000 0.974 213 Q CA 1.376 57.194 55.803 0.026 0.000 0.840 213 Q CB -0.071 28.677 28.738 0.017 0.000 0.898 213 Q HN 0.448 nan 8.270 nan 0.000 0.430 214 K N -0.357 120.054 120.400 0.020 0.000 2.026 214 K HA -0.125 4.193 4.320 -0.003 0.000 0.208 214 K C 1.978 178.590 176.600 0.020 0.000 1.048 214 K CA 1.385 57.681 56.287 0.015 0.000 0.929 214 K CB -0.012 32.489 32.500 0.001 0.000 0.713 214 K HN 0.108 nan 8.250 nan 0.000 0.439 215 V N 1.938 121.864 119.914 0.019 0.000 2.287 215 V HA -0.282 3.837 4.120 -0.003 0.000 0.248 215 V C 2.391 178.514 176.094 0.050 0.000 1.053 215 V CA 1.714 64.028 62.300 0.024 0.000 1.027 215 V CB -0.366 31.468 31.823 0.018 0.000 0.646 215 V HN 0.358 nan 8.190 nan 0.000 0.447 216 L N -0.122 121.148 121.223 0.078 0.000 2.056 216 L HA -0.164 4.174 4.340 -0.003 0.000 0.207 216 L C 2.758 179.777 176.870 0.248 0.000 1.078 216 L CA 1.855 56.792 54.840 0.162 0.000 0.749 216 L CB -0.661 41.508 42.059 0.183 0.000 0.901 216 L HN 0.463 nan 8.230 nan 0.000 0.433 217 S N -0.820 114.972 115.700 0.153 0.000 2.370 217 S HA -0.289 4.179 4.470 -0.003 0.000 0.226 217 S C 2.246 176.927 174.600 0.135 0.000 1.033 217 S CA 1.796 60.077 58.200 0.136 0.000 1.011 217 S CB -0.500 62.741 63.200 0.068 0.000 0.852 217 S HN 0.591 nan 8.310 nan 0.000 0.457 218 C N 0.624 119.975 119.300 0.085 0.000 2.446 218 C HA 0.054 4.513 4.460 -0.003 0.000 0.277 218 C C 2.582 177.615 174.990 0.073 0.000 1.275 218 C CA 0.970 60.023 59.018 0.058 0.000 1.727 218 C CB -1.501 26.245 27.740 0.009 0.000 2.010 218 C HN 0.500 nan 8.230 nan 0.000 0.486 219 V N 0.353 120.293 119.914 0.043 0.000 2.287 219 V HA -0.194 3.924 4.120 -0.003 0.000 0.248 219 V C 2.209 178.234 176.094 -0.115 0.000 1.053 219 V CA 2.541 64.803 62.300 -0.063 0.000 1.027 219 V CB -0.895 30.822 31.823 -0.177 0.000 0.646 219 V HN 0.520 nan 8.190 nan 0.000 0.447 220 F N 0.310 120.263 119.950 0.005 0.000 2.234 220 F HA -0.110 4.415 4.527 -0.003 0.000 0.299 220 F C 2.342 178.152 175.800 0.016 0.000 1.087 220 F CA 1.737 59.737 58.000 -0.001 0.000 1.340 220 F CB -0.421 38.576 39.000 -0.006 0.000 1.031 220 F HN 0.063 nan 8.300 nan 0.000 0.500 221 K N 1.115 121.633 120.400 0.197 0.000 2.057 221 K HA -0.119 4.199 4.320 -0.003 0.000 0.207 221 K C 2.091 178.774 176.600 0.139 0.000 1.049 221 K CA 1.578 57.953 56.287 0.148 0.000 0.931 221 K CB -0.845 31.730 32.500 0.126 0.000 0.714 221 K HN 0.121 nan 8.250 nan 0.000 0.440 222 A N 0.459 123.357 122.820 0.130 0.000 1.908 222 A HA -0.122 4.197 4.320 -0.003 0.000 0.218 222 A C 2.006 179.564 177.584 -0.044 0.000 1.181 222 A CA 1.563 53.673 52.037 0.123 0.000 0.627 222 A CB -0.643 18.428 19.000 0.120 0.000 0.818 222 A HN 0.274 nan 8.150 nan 0.000 0.445 223 L N 0.079 121.259 121.223 -0.072 0.000 2.012 223 L HA -0.210 4.129 4.340 -0.003 0.000 0.210 223 L C 2.764 179.603 176.870 -0.052 0.000 1.073 223 L CA 1.868 56.639 54.840 -0.115 0.000 0.748 223 L CB -1.187 40.796 42.059 -0.126 0.000 0.891 223 L HN 0.464 nan 8.230 nan 0.000 0.431 224 Q N -0.517 119.299 119.800 0.027 0.000 2.119 224 Q HA -0.197 4.142 4.340 -0.003 0.000 0.201 224 Q C 2.062 178.084 176.000 0.038 0.000 0.972 224 Q CA 1.343 57.174 55.803 0.047 0.000 0.847 224 Q CB -0.172 28.616 28.738 0.084 0.000 0.903 224 Q HN 0.626 nan 8.270 nan 0.000 0.433 225 E N 0.689 120.924 120.200 0.057 0.000 2.152 225 E HA -0.052 4.296 4.350 -0.003 0.000 0.192 225 E C 1.526 178.141 176.600 0.024 0.000 0.983 225 E CA 0.338 56.794 56.400 0.092 0.000 0.818 225 E CB 0.060 29.890 29.700 0.216 0.000 0.758 225 E HN 0.314 nan 8.360 nan 0.000 0.467 226 N N 0.046 118.681 118.700 -0.107 0.000 2.521 226 N HA -0.035 4.703 4.740 -0.003 0.000 0.188 226 N C 0.748 176.183 175.510 -0.125 0.000 1.146 226 N CA 0.906 53.839 53.050 -0.195 0.000 0.893 226 N CB 0.922 39.170 38.487 -0.398 0.000 0.975 226 N HN 0.251 nan 8.380 nan 0.000 0.451 227 G N 0.708 109.466 108.800 -0.071 0.000 2.160 227 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.244 227 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.244 227 G C 0.025 174.885 174.900 -0.066 0.000 1.022 227 G CA -0.094 44.978 45.100 -0.047 0.000 0.741 227 G HN 0.156 nan 8.290 nan 0.000 0.508 228 V N 0.836 120.698 119.914 -0.087 0.000 2.572 228 V HA 0.346 4.464 4.120 -0.003 0.000 0.291 228 V C 1.019 177.082 176.094 -0.052 0.000 1.039 228 V CA -0.290 61.950 62.300 -0.100 0.000 1.055 228 V CB 1.464 33.204 31.823 -0.137 0.000 0.969 228 V HN 0.438 nan 8.190 nan 0.000 0.482 229 L N 6.134 127.325 121.223 -0.052 0.000 2.325 229 L HA 0.246 4.585 4.340 -0.003 0.000 0.284 229 L C 0.948 177.811 176.870 -0.012 0.000 1.089 229 L CA 0.616 55.441 54.840 -0.024 0.000 0.836 229 L CB 0.386 42.428 42.059 -0.029 0.000 1.184 229 L HN 0.582 nan 8.230 nan 0.000 0.444 230 L N 2.805 124.042 121.223 0.023 0.000 2.141 230 L HA -0.149 4.189 4.340 -0.003 0.000 0.209 230 L C 1.720 178.613 176.870 0.039 0.000 1.094 230 L CA 0.913 55.786 54.840 0.055 0.000 0.763 230 L CB -0.188 41.937 42.059 0.111 0.000 0.908 230 L HN 0.687 nan 8.230 nan 0.000 0.437 231 E N 0.207 120.423 120.200 0.026 0.000 2.204 231 E HA -0.133 4.216 4.350 -0.003 0.000 0.195 231 E C 1.673 178.274 176.600 0.001 0.000 0.990 231 E CA 1.140 57.551 56.400 0.018 0.000 0.821 231 E CB -0.193 29.514 29.700 0.012 0.000 0.750 231 E HN 0.414 nan 8.360 nan 0.000 0.477 232 G N -0.764 108.030 108.800 -0.011 0.000 3.820 232 G HA2 0.537 4.495 3.960 -0.003 0.000 0.293 232 G HA3 0.537 4.495 3.960 -0.003 0.000 0.293 232 G C -0.326 174.552 174.900 -0.036 0.000 1.152 232 G CA 0.278 45.364 45.100 -0.023 0.000 0.921 232 G HN 0.255 nan 8.290 nan 0.000 0.544 233 A N -0.118 122.682 122.820 -0.033 0.000 2.594 233 A HA 0.885 5.203 4.320 -0.003 0.000 0.291 233 A C -1.380 176.176 177.584 -0.046 0.000 1.105 233 A CA -0.561 51.448 52.037 -0.047 0.000 0.694 233 A CB 1.515 20.478 19.000 -0.061 0.000 1.291 233 A HN 0.221 nan 8.150 nan 0.000 0.410 234 L N 0.318 121.506 121.223 -0.059 0.000 2.371 234 L HA 0.655 4.993 4.340 -0.003 0.000 0.262 234 L C -1.310 175.509 176.870 -0.085 0.000 1.006 234 L CA -0.886 53.902 54.840 -0.086 0.000 0.818 234 L CB 2.160 44.143 42.059 -0.127 0.000 1.354 234 L HN 0.671 nan 8.230 nan 0.000 0.415 235 L N 2.180 123.328 121.223 -0.126 0.000 2.322 235 L HA 0.439 4.778 4.340 -0.003 0.000 0.281 235 L C -0.425 176.349 176.870 -0.161 0.000 1.014 235 L CA -0.098 54.661 54.840 -0.135 0.000 0.815 235 L CB 1.351 43.334 42.059 -0.127 0.000 1.247 235 L HN 0.514 nan 8.230 nan 0.000 0.421 236 K N 6.891 127.237 120.400 -0.090 0.000 2.533 236 K HA 0.486 4.804 4.320 -0.003 0.000 0.207 236 K C -2.675 173.923 176.600 -0.003 0.000 1.052 236 K CA -1.606 54.650 56.287 -0.052 0.000 1.030 236 K CB 0.690 33.199 32.500 0.016 0.000 1.522 236 K HN 0.370 nan 8.250 nan 0.000 0.543 237 P HA 0.108 nan 4.420 nan 0.000 0.283 237 P C -1.039 176.374 177.300 0.188 0.000 1.278 237 P CA -0.580 62.559 63.100 0.065 0.000 0.834 237 P CB 0.730 32.457 31.700 0.046 0.000 1.150 238 N N 1.402 120.193 118.700 0.152 0.000 2.479 238 N HA 0.065 4.803 4.740 -0.003 0.000 0.257 238 N C 0.193 175.819 175.510 0.192 0.000 1.232 238 N CA -0.070 53.073 53.050 0.155 0.000 0.920 238 N CB 0.208 38.742 38.487 0.078 0.000 1.105 238 N HN 0.391 nan 8.380 nan 0.000 0.444 239 M N 0.642 120.303 119.600 0.102 0.000 2.232 239 M HA 0.056 4.534 4.480 -0.003 0.000 0.321 239 M C -0.018 176.277 176.300 -0.007 0.000 1.101 239 M CA -0.410 54.855 55.300 -0.060 0.000 1.181 239 M CB 0.741 33.210 32.600 -0.219 0.000 1.432 239 M HN 0.240 nan 8.290 nan 0.000 0.457 240 V N 2.297 122.201 119.914 -0.017 0.000 2.372 240 V HA 0.223 4.342 4.120 -0.003 0.000 0.261 240 V C 0.398 176.494 176.094 0.003 0.000 1.055 240 V CA -0.188 62.118 62.300 0.010 0.000 0.930 240 V CB -0.205 31.628 31.823 0.017 0.000 1.031 240 V HN 0.987 nan 8.190 nan 0.000 0.479 241 T N 2.469 117.027 114.554 0.007 0.000 2.916 241 T HA 0.859 5.207 4.350 -0.003 0.000 0.292 241 T C 0.120 174.809 174.700 -0.017 0.000 1.064 241 T CA -0.252 61.843 62.100 -0.007 0.000 1.011 241 T CB 1.992 70.846 68.868 -0.023 0.000 1.152 241 T HN 0.755 nan 8.240 nan 0.000 0.510 242 A N 0.615 123.402 122.820 -0.055 0.000 2.325 242 A HA 0.668 4.987 4.320 -0.003 0.000 0.260 242 A C 1.012 178.399 177.584 -0.330 0.000 1.133 242 A CA -0.066 51.880 52.037 -0.153 0.000 0.801 242 A CB -0.905 18.029 19.000 -0.110 0.000 1.092 242 A HN 1.365 nan 8.150 nan 0.000 0.504 243 G N -2.469 105.930 108.800 -0.669 0.000 2.572 243 G HA2 0.396 4.354 3.960 -0.003 0.000 0.261 243 G HA3 0.396 4.354 3.960 -0.003 0.000 0.261 243 G C 0.256 175.009 174.900 -0.246 0.000 1.197 243 G CA -0.165 44.508 45.100 -0.712 0.000 0.870 243 G HN 0.550 nan 8.290 nan 0.000 0.548 244 Y N -0.058 120.174 120.300 -0.114 0.000 2.165 244 Y HA -0.062 4.486 4.550 -0.003 0.000 0.286 244 Y C 2.733 178.597 175.900 -0.059 0.000 1.155 244 Y CA 1.416 59.479 58.100 -0.062 0.000 1.164 244 Y CB -0.187 38.257 38.460 -0.027 0.000 0.978 244 Y HN 0.454 nan 8.280 nan 0.000 0.513 245 E N -1.208 119.050 120.200 0.097 0.000 2.502 245 E HA 0.008 4.357 4.350 -0.003 0.000 0.194 245 E C 0.297 176.897 176.600 0.001 0.000 1.062 245 E CA -0.059 56.368 56.400 0.044 0.000 0.867 245 E CB -0.408 29.318 29.700 0.042 0.000 0.888 245 E HN 0.193 nan 8.360 nan 0.000 0.510 246 C N 1.598 120.875 119.300 -0.038 0.000 2.667 246 C HA 0.023 4.482 4.460 -0.003 0.000 0.385 246 C C 1.402 176.378 174.990 -0.023 0.000 1.299 246 C CA 0.801 59.786 59.018 -0.055 0.000 1.554 246 C CB -2.220 25.452 27.740 -0.113 0.000 2.275 246 C HN 0.694 nan 8.230 nan 0.000 0.588 247 T N 3.233 117.780 114.554 -0.012 0.000 12.843 247 T HA -0.395 3.954 4.350 -0.003 0.000 0.419 247 T C 0.708 175.407 174.700 -0.002 0.000 1.441 247 T CA 2.464 64.561 62.100 -0.005 0.000 2.372 247 T CB -1.491 67.374 68.868 -0.005 0.000 2.829 247 T HN 2.413 nan 8.240 nan 0.000 0.722 248 A N 0.046 122.864 122.820 -0.002 0.000 1.967 248 A HA 0.322 4.641 4.320 -0.003 0.000 0.231 248 A C 0.580 178.164 177.584 0.000 0.000 2.880 248 A CA 0.831 52.868 52.037 0.000 0.000 2.069 248 A CB -0.759 18.241 19.000 0.000 0.000 0.225 248 A HN 0.499 nan 8.150 nan 0.000 0.907 249 K N -0.585 119.815 120.400 -0.000 0.000 2.446 249 K HA 0.271 4.589 4.320 -0.003 0.000 0.238 249 K C 1.115 177.717 176.600 0.003 0.000 1.193 249 K CA 0.595 56.882 56.287 0.000 0.000 0.782 249 K CB -0.019 32.480 32.500 -0.002 0.000 1.506 249 K HN 0.360 nan 8.250 nan 0.000 0.417 250 T N 1.092 115.648 114.554 0.003 0.000 2.716 250 T HA -0.020 4.329 4.350 -0.003 0.000 0.335 250 T C 0.091 174.799 174.700 0.012 0.000 1.081 250 T CA 0.580 62.684 62.100 0.008 0.000 1.073 250 T CB 0.469 69.342 68.868 0.007 0.000 0.993 250 T HN 0.378 nan 8.240 nan 0.000 0.547 251 T N -0.063 114.501 114.554 0.017 0.000 2.908 251 T HA 0.357 4.705 4.350 -0.003 0.000 0.290 251 T C 1.372 176.089 174.700 0.028 0.000 1.034 251 T CA -0.187 61.925 62.100 0.020 0.000 1.010 251 T CB 1.494 70.373 68.868 0.017 0.000 1.068 251 T HN 0.561 nan 8.240 nan 0.000 0.481 252 T N 1.337 115.909 114.554 0.030 0.000 2.833 252 T HA -0.096 4.252 4.350 -0.003 0.000 0.269 252 T C 1.689 176.419 174.700 0.050 0.000 1.054 252 T CA 1.926 64.047 62.100 0.035 0.000 1.135 252 T CB -0.310 68.582 68.868 0.040 0.000 0.869 252 T HN 0.710 nan 8.240 nan 0.000 0.466 253 Q N 0.543 120.375 119.800 0.054 0.000 2.172 253 Q HA -0.014 4.325 4.340 -0.003 0.000 0.200 253 Q C 2.093 178.157 176.000 0.107 0.000 0.964 253 Q CA 1.302 57.149 55.803 0.074 0.000 0.855 253 Q CB -0.027 28.742 28.738 0.052 0.000 0.918 253 Q HN 0.467 nan 8.270 nan 0.000 0.444 254 D N -0.677 119.775 120.400 0.086 0.000 2.123 254 D HA -0.088 4.550 4.640 -0.003 0.000 0.200 254 D C 1.840 178.218 176.300 0.129 0.000 0.976 254 D CA 0.764 54.837 54.000 0.121 0.000 0.831 254 D CB -0.007 40.839 40.800 0.076 0.000 0.974 254 D HN 0.045 nan 8.370 nan 0.000 0.469 255 V N 1.159 121.115 119.914 0.071 0.000 2.324 255 V HA -0.225 3.893 4.120 -0.003 0.000 0.250 255 V C 2.512 178.624 176.094 0.031 0.000 1.060 255 V CA 2.149 64.469 62.300 0.033 0.000 1.042 255 V CB -0.963 30.858 31.823 -0.003 0.000 0.650 255 V HN 0.248 nan 8.190 nan 0.000 0.450 256 G N -1.272 107.568 108.800 0.066 0.000 2.402 256 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.216 256 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.216 256 G C 1.526 176.512 174.900 0.143 0.000 1.162 256 G CA 0.974 46.124 45.100 0.084 0.000 0.777 256 G HN 0.493 nan 8.290 nan 0.000 0.539 257 F N 1.107 121.087 119.950 0.050 0.000 2.084 257 F HA 0.118 4.643 4.527 -0.002 0.000 0.296 257 F C 2.402 178.240 175.800 0.064 0.000 1.111 257 F CA 1.102 59.141 58.000 0.066 0.000 1.224 257 F CB -0.311 38.721 39.000 0.053 0.000 0.991 257 F HN 0.026 nan 8.300 nan 0.000 0.471 258 L N -0.269 120.976 121.223 0.036 0.000 2.201 258 L HA -0.184 4.154 4.340 -0.003 0.000 0.212 258 L C 2.277 179.093 176.870 -0.090 0.000 1.105 258 L CA 1.622 56.416 54.840 -0.078 0.000 0.775 258 L CB -1.017 41.093 42.059 0.084 0.000 0.913 258 L HN 0.175 nan 8.230 nan 0.000 0.440 259 T N -1.046 113.482 114.554 -0.043 0.000 2.737 259 T HA -0.131 4.218 4.350 -0.003 0.000 0.265 259 T C 2.004 176.702 174.700 -0.004 0.000 1.038 259 T CA 1.324 63.410 62.100 -0.022 0.000 1.144 259 T CB -0.193 68.632 68.868 -0.072 0.000 0.866 259 T HN 0.036 nan 8.240 nan 0.000 0.434 260 V N 1.443 121.349 119.914 -0.014 0.000 2.343 260 V HA -0.154 3.964 4.120 -0.003 0.000 0.247 260 V C 2.650 178.740 176.094 -0.007 0.000 1.051 260 V CA 1.627 63.951 62.300 0.040 0.000 1.036 260 V CB -0.602 31.294 31.823 0.121 0.000 0.654 260 V HN 0.345 nan 8.190 nan 0.000 0.451 261 R N 0.339 120.718 120.500 -0.202 0.000 2.080 261 R HA -0.211 4.128 4.340 -0.003 0.000 0.236 261 R C 2.576 178.826 176.300 -0.084 0.000 1.137 261 R CA 2.312 58.270 56.100 -0.235 0.000 0.943 261 R CB -0.649 29.350 30.300 -0.503 0.000 0.846 261 R HN 0.671 nan 8.270 nan 0.000 0.431 262 T N -0.871 113.640 114.554 -0.071 0.000 2.915 262 T HA -0.068 4.281 4.350 -0.003 0.000 0.269 262 T C 1.989 176.686 174.700 -0.006 0.000 1.071 262 T CA 1.072 63.157 62.100 -0.024 0.000 1.132 262 T CB -0.177 68.685 68.868 -0.011 0.000 0.878 262 T HN 0.227 nan 8.240 nan 0.000 0.479 263 L N -0.205 121.016 121.223 -0.004 0.000 2.109 263 L HA 0.129 4.468 4.340 -0.003 0.000 0.207 263 L C 3.285 180.214 176.870 0.099 0.000 1.086 263 L CA 1.059 55.856 54.840 -0.072 0.000 0.760 263 L CB -0.435 41.469 42.059 -0.258 0.000 0.910 263 L HN 0.189 nan 8.230 nan 0.000 0.437 264 R N 0.007 120.661 120.500 0.256 0.000 2.120 264 R HA -0.102 4.236 4.340 -0.003 0.000 0.234 264 R C 2.247 178.629 176.300 0.138 0.000 1.123 264 R CA 0.981 57.260 56.100 0.300 0.000 0.975 264 R CB -0.129 30.279 30.300 0.179 0.000 0.866 264 R HN 0.381 nan 8.270 nan 0.000 0.446 265 R N -0.458 120.080 120.500 0.063 0.000 2.240 265 R HA -0.000 4.338 4.340 -0.003 0.000 0.203 265 R C 1.541 177.839 176.300 -0.004 0.000 1.011 265 R CA 1.564 57.678 56.100 0.023 0.000 1.007 265 R CB 0.223 30.529 30.300 0.010 0.000 0.911 265 R HN 0.330 nan 8.270 nan 0.000 0.468 266 T N -4.036 110.499 114.554 -0.032 0.000 2.993 266 T HA 0.187 4.535 4.350 -0.003 0.000 0.260 266 T C 0.425 174.902 174.700 -0.371 0.000 0.939 266 T CA -0.254 61.779 62.100 -0.112 0.000 0.886 266 T CB 0.456 69.304 68.868 -0.033 0.000 1.209 266 T HN -0.151 nan 8.240 nan 0.000 0.518 267 V N 4.049 123.768 119.914 -0.325 0.000 2.311 267 V HA 0.461 4.580 4.120 -0.003 0.000 0.275 267 V C -2.628 173.398 176.094 -0.113 0.000 1.022 267 V CA -2.195 59.752 62.300 -0.588 0.000 0.830 267 V CB 0.959 32.402 31.823 -0.633 0.000 1.012 267 V HN 0.194 nan 8.190 nan 0.000 0.452 268 P HA 0.166 nan 4.420 nan 0.000 0.267 268 P C -2.101 175.347 177.300 0.246 0.000 1.200 268 P CA -1.195 61.911 63.100 0.010 0.000 0.772 268 P CB 0.212 31.875 31.700 -0.063 0.000 0.855 269 P HA -0.085 nan 4.420 nan 0.000 0.230 269 P C 1.017 178.408 177.300 0.151 0.000 1.158 269 P CA 0.970 64.139 63.100 0.116 0.000 0.769 269 P CB -0.289 31.343 31.700 -0.113 0.000 0.807 270 A N -0.201 122.687 122.820 0.112 0.000 2.019 270 A HA -0.098 4.220 4.320 -0.003 0.000 0.219 270 A C 1.198 178.852 177.584 0.117 0.000 1.164 270 A CA 0.571 52.660 52.037 0.087 0.000 0.644 270 A CB -1.145 17.890 19.000 0.059 0.000 0.805 270 A HN 0.166 nan 8.150 nan 0.000 0.449 271 L N 1.626 122.952 121.223 0.172 0.000 2.530 271 L HA 0.115 4.454 4.340 -0.003 0.000 0.273 271 L C -1.392 175.587 176.870 0.182 0.000 1.141 271 L CA -1.180 53.749 54.840 0.148 0.000 0.905 271 L CB 0.958 43.087 42.059 0.117 0.000 1.202 271 L HN 0.133 nan 8.230 nan 0.000 0.473 272 P HA 0.023 nan 4.420 nan 0.000 0.223 272 P C 0.465 177.827 177.300 0.102 0.000 1.151 272 P CA 0.644 63.801 63.100 0.094 0.000 0.787 272 P CB 0.530 32.247 31.700 0.028 0.000 0.788 273 G N -1.664 107.153 108.800 0.027 0.000 2.547 273 G HA2 0.440 4.399 3.960 -0.003 0.000 0.291 273 G HA3 0.440 4.399 3.960 -0.003 0.000 0.291 273 G C -2.098 172.685 174.900 -0.195 0.000 1.471 273 G CA -0.368 44.708 45.100 -0.040 0.000 0.798 273 G HN -0.147 nan 8.290 nan 0.000 0.504 274 V N 0.756 120.489 119.914 -0.303 0.000 2.409 274 V HA 0.573 4.691 4.120 -0.003 0.000 0.291 274 V C 0.291 176.068 176.094 -0.527 0.000 1.020 274 V CA -0.760 61.243 62.300 -0.496 0.000 0.848 274 V CB 1.455 32.813 31.823 -0.773 0.000 0.990 274 V HN 1.185 nan 8.190 nan 0.000 0.430 275 V N 2.044 121.710 119.914 -0.413 0.000 2.277 275 V HA 0.571 4.689 4.120 -0.003 0.000 0.269 275 V C -0.371 175.626 176.094 -0.162 0.000 1.036 275 V CA -0.512 61.615 62.300 -0.287 0.000 0.821 275 V CB -0.022 31.665 31.823 -0.226 0.000 1.052 275 V HN 0.487 nan 8.190 nan 0.000 0.462 276 F N 5.376 125.354 119.950 0.047 0.000 2.572 276 F HA 0.459 4.984 4.527 -0.003 0.000 0.370 276 F C 0.601 176.565 175.800 0.273 0.000 1.103 276 F CA -0.366 57.718 58.000 0.139 0.000 1.286 276 F CB 0.706 39.813 39.000 0.179 0.000 1.105 276 F HN 0.654 nan 8.300 nan 0.000 0.583 277 L N 0.941 122.398 121.223 0.391 0.000 2.453 277 L HA 0.482 4.821 4.340 -0.003 0.000 0.261 277 L C 0.764 177.770 176.870 0.227 0.000 1.179 277 L CA 0.071 55.090 54.840 0.297 0.000 0.813 277 L CB 0.770 42.934 42.059 0.174 0.000 1.110 277 L HN 0.596 nan 8.230 nan 0.000 0.466 278 S N -1.103 114.614 115.700 0.028 0.000 2.526 278 S HA 0.505 4.974 4.470 -0.003 0.000 0.220 278 S C 1.138 175.697 174.600 -0.069 0.000 1.017 278 S CA 0.010 58.111 58.200 -0.166 0.000 0.930 278 S CB -0.532 62.285 63.200 -0.639 0.000 0.856 278 S HN 1.652 nan 8.310 nan 0.000 0.497 279 G N 1.861 110.662 108.800 0.002 0.000 2.611 279 G HA2 -0.231 3.728 3.960 -0.003 0.000 0.301 279 G HA3 -0.231 3.728 3.960 -0.003 0.000 0.301 279 G C 0.792 175.717 174.900 0.041 0.000 1.233 279 G CA 0.117 45.251 45.100 0.057 0.000 0.993 279 G HN 1.319 nan 8.290 nan 0.000 0.553 280 G N 0.243 109.111 108.800 0.113 0.000 3.141 280 G HA2 0.422 4.381 3.960 -0.003 0.000 0.218 280 G HA3 0.422 4.381 3.960 -0.003 0.000 0.218 280 G C 0.691 175.571 174.900 -0.034 0.000 1.170 280 G CA 0.896 45.999 45.100 0.005 0.000 0.769 280 G HN 0.762 nan 8.290 nan 0.000 0.546 281 Q N 1.235 121.024 119.800 -0.017 0.000 2.361 281 Q HA 0.295 4.634 4.340 -0.003 0.000 0.276 281 Q C 0.917 176.867 176.000 -0.084 0.000 1.022 281 Q CA -0.184 55.591 55.803 -0.047 0.000 0.898 281 Q CB 0.970 29.664 28.738 -0.073 0.000 1.246 281 Q HN 0.363 nan 8.270 nan 0.000 0.410 282 S N 1.463 117.123 115.700 -0.066 0.000 2.580 282 S HA -0.053 4.415 4.470 -0.003 0.000 0.266 282 S C 0.741 175.290 174.600 -0.084 0.000 1.354 282 S CA -0.175 57.987 58.200 -0.064 0.000 1.008 282 S CB 0.752 63.929 63.200 -0.039 0.000 0.898 282 S HN 0.699 nan 8.310 nan 0.000 0.555 283 E N 0.516 120.673 120.200 -0.072 0.000 2.085 283 E HA -0.209 4.140 4.350 -0.003 0.000 0.194 283 E C 1.895 178.451 176.600 -0.075 0.000 0.994 283 E CA 1.608 57.959 56.400 -0.082 0.000 0.801 283 E CB -0.145 29.528 29.700 -0.046 0.000 0.743 283 E HN 0.842 nan 8.360 nan 0.000 0.453 284 E N 0.933 121.114 120.200 -0.033 0.000 2.072 284 E HA -0.172 4.176 4.350 -0.003 0.000 0.190 284 E C 1.833 178.437 176.600 0.006 0.000 0.982 284 E CA 1.061 57.466 56.400 0.008 0.000 0.803 284 E CB 0.083 29.813 29.700 0.049 0.000 0.755 284 E HN 0.120 nan 8.360 nan 0.000 0.453 285 E N 0.414 120.606 120.200 -0.013 0.000 2.085 285 E HA -0.187 4.161 4.350 -0.003 0.000 0.194 285 E C 2.047 178.624 176.600 -0.037 0.000 0.994 285 E CA 1.169 57.561 56.400 -0.013 0.000 0.801 285 E CB -0.611 29.076 29.700 -0.022 0.000 0.743 285 E HN 0.377 nan 8.360 nan 0.000 0.453 286 A N 1.046 123.809 122.820 -0.095 0.000 1.948 286 A HA -0.191 4.128 4.320 -0.003 0.000 0.220 286 A C 2.490 180.097 177.584 0.040 0.000 1.177 286 A CA 2.044 54.001 52.037 -0.134 0.000 0.636 286 A CB -0.423 18.311 19.000 -0.443 0.000 0.815 286 A HN 0.192 nan 8.150 nan 0.000 0.449 287 S N -0.970 114.700 115.700 -0.049 0.000 2.388 287 S HA -0.030 4.439 4.470 -0.003 0.000 0.223 287 S C 1.888 176.451 174.600 -0.062 0.000 1.034 287 S CA 1.003 59.092 58.200 -0.184 0.000 0.963 287 S CB -0.281 62.579 63.200 -0.566 0.000 0.827 287 S HN 0.325 nan 8.310 nan 0.000 0.481 288 V N 3.386 123.334 119.914 0.058 0.000 2.295 288 V HA -0.179 3.939 4.120 -0.003 0.000 0.246 288 V C 2.104 178.250 176.094 0.087 0.000 1.049 288 V CA 1.613 64.001 62.300 0.148 0.000 1.024 288 V CB -0.748 31.151 31.823 0.127 0.000 0.648 288 V HN 0.424 nan 8.190 nan 0.000 0.447 289 N N 0.019 118.742 118.700 0.038 0.000 2.142 289 N HA -0.113 4.625 4.740 -0.003 0.000 0.186 289 N C 1.664 177.167 175.510 -0.011 0.000 1.023 289 N CA 1.161 54.213 53.050 0.003 0.000 0.852 289 N CB -0.525 37.941 38.487 -0.037 0.000 0.998 289 N HN 0.372 nan 8.380 nan 0.000 0.424 290 L N 1.639 122.871 121.223 0.014 0.000 2.131 290 L HA -0.091 4.247 4.340 -0.003 0.000 0.210 290 L C 1.790 178.709 176.870 0.081 0.000 1.092 290 L CA 1.542 56.405 54.840 0.039 0.000 0.759 290 L CB -0.888 41.235 42.059 0.107 0.000 0.903 290 L HN 0.121 nan 8.230 nan 0.000 0.435 291 N N -1.269 117.487 118.700 0.093 0.000 2.106 291 N HA -0.177 4.562 4.740 -0.003 0.000 0.188 291 N C 1.791 177.383 175.510 0.137 0.000 1.029 291 N CA 1.617 54.752 53.050 0.141 0.000 0.848 291 N CB -0.131 38.480 38.487 0.205 0.000 1.007 291 N HN 0.359 nan 8.380 nan 0.000 0.423 292 S N 0.040 115.806 115.700 0.109 0.000 2.400 292 S HA -0.060 4.409 4.470 -0.003 0.000 0.232 292 S C 1.935 176.613 174.600 0.130 0.000 1.025 292 S CA 0.893 59.156 58.200 0.106 0.000 0.993 292 S CB -0.322 62.925 63.200 0.079 0.000 0.808 292 S HN 0.363 nan 8.310 nan 0.000 0.478 293 I N 1.957 122.593 120.570 0.109 0.000 2.252 293 I HA -0.165 4.003 4.170 -0.003 0.000 0.245 293 I C 2.013 178.323 176.117 0.321 0.000 1.102 293 I CA 0.990 62.376 61.300 0.143 0.000 1.385 293 I CB -0.282 37.733 38.000 0.024 0.000 1.064 293 I HN 0.290 nan 8.210 nan 0.000 0.414 294 N N 0.697 119.572 118.700 0.292 0.000 2.424 294 N HA 0.043 4.782 4.740 -0.003 0.000 0.178 294 N C 1.794 177.447 175.510 0.240 0.000 1.060 294 N CA 0.885 54.149 53.050 0.356 0.000 0.901 294 N CB 0.209 38.864 38.487 0.279 0.000 0.979 294 N HN 0.263 nan 8.380 nan 0.000 0.451 295 A N 0.974 123.908 122.820 0.190 0.000 2.070 295 A HA -0.002 4.316 4.320 -0.003 0.000 0.220 295 A C 1.365 179.014 177.584 0.108 0.000 1.159 295 A CA 0.491 52.606 52.037 0.131 0.000 0.656 295 A CB -0.419 18.649 19.000 0.114 0.000 0.800 295 A HN 0.204 nan 8.150 nan 0.000 0.453 296 L N 1.197 122.516 121.223 0.159 0.000 2.416 296 L HA 0.322 4.660 4.340 -0.003 0.000 0.243 296 L C 1.179 178.009 176.870 -0.066 0.000 1.373 296 L CA 0.073 54.989 54.840 0.128 0.000 1.227 296 L CB -1.592 40.622 42.059 0.258 0.000 1.428 296 L HN 0.555 nan 8.230 nan 0.000 0.425 297 G N 2.274 111.022 108.800 -0.087 0.000 2.915 297 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.337 297 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.337 297 G C -2.597 172.091 174.900 -0.353 0.000 1.477 297 G CA -1.106 43.895 45.100 -0.164 0.000 0.916 297 G HN 0.371 nan 8.290 nan 0.000 0.550 298 P HA 0.242 nan 4.420 nan 0.000 0.271 298 P C -0.360 176.743 177.300 -0.328 0.000 1.216 298 P CA 0.150 63.122 63.100 -0.214 0.000 0.776 298 P CB 0.586 32.231 31.700 -0.092 0.000 0.881 299 H N 2.527 121.593 119.070 -0.006 0.000 2.651 299 H HA 0.253 4.807 4.556 -0.003 0.000 0.353 299 H C -1.315 173.855 175.328 -0.263 0.000 1.178 299 H CA -1.718 54.273 56.048 -0.095 0.000 1.224 299 H CB 0.890 30.714 29.762 0.104 0.000 1.702 299 H HN 0.316 nan 8.280 nan 0.000 0.550 300 P HA -0.010 nan 4.420 nan 0.000 0.236 300 P C -0.190 176.745 177.300 -0.608 0.000 1.177 300 P CA 0.878 63.564 63.100 -0.691 0.000 0.773 300 P CB 0.610 31.693 31.700 -1.028 0.000 0.878 301 W N -0.910 120.423 121.300 0.054 0.000 3.029 301 W HA 0.682 5.340 4.660 -0.003 0.000 0.339 301 W C -0.757 175.779 176.519 0.028 0.000 1.198 301 W CA -1.750 55.602 57.345 0.013 0.000 1.148 301 W CB 0.884 30.326 29.460 -0.030 0.000 1.451 301 W HN -0.278 nan 8.180 nan 0.000 0.564 302 A N 2.190 125.174 122.820 0.272 0.000 2.491 302 A HA 0.433 4.752 4.320 -0.003 0.000 0.261 302 A C -0.749 176.900 177.584 0.108 0.000 1.101 302 A CA -0.096 52.036 52.037 0.157 0.000 0.772 302 A CB -0.030 19.003 19.000 0.054 0.000 1.043 302 A HN 0.427 nan 8.150 nan 0.000 0.501 303 L N 3.695 125.003 121.223 0.142 0.000 2.272 303 L HA 0.516 4.854 4.340 -0.003 0.000 0.284 303 L C 0.765 177.707 176.870 0.119 0.000 1.045 303 L CA 0.669 55.562 54.840 0.088 0.000 0.842 303 L CB 0.597 42.769 42.059 0.189 0.000 1.224 303 L HN 0.921 nan 8.230 nan 0.000 0.430 304 T N 2.684 117.235 114.554 -0.004 0.000 2.573 304 T HA 0.714 5.062 4.350 -0.003 0.000 0.259 304 T C -1.322 173.389 174.700 0.018 0.000 0.886 304 T CA -0.349 61.746 62.100 -0.007 0.000 1.110 304 T CB 0.822 69.555 68.868 -0.224 0.000 1.421 304 T HN 0.130 nan 8.240 nan 0.000 0.523 305 F N 0.243 120.052 119.950 -0.236 0.000 2.551 305 F HA 0.818 5.343 4.527 -0.003 0.000 0.316 305 F C -0.295 175.343 175.800 -0.269 0.000 1.089 305 F CA -1.029 56.710 58.000 -0.434 0.000 0.915 305 F CB 1.893 40.172 39.000 -1.202 0.000 1.186 305 F HN 0.349 nan 8.300 nan 0.000 0.456 306 S N 3.047 118.807 115.700 0.099 0.000 2.399 306 S HA 0.479 4.947 4.470 -0.003 0.000 0.215 306 S C -1.861 173.031 174.600 0.486 0.000 1.456 306 S CA -0.346 57.965 58.200 0.185 0.000 1.199 306 S CB -0.379 62.886 63.200 0.109 0.000 1.063 306 S HN 0.524 nan 8.310 nan 0.000 0.476 307 Y N 2.038 122.515 120.300 0.295 0.000 2.335 307 Y HA 0.590 5.138 4.550 -0.003 0.000 0.338 307 Y C 1.062 177.050 175.900 0.147 0.000 0.977 307 Y CA -1.071 57.145 58.100 0.194 0.000 1.114 307 Y CB 1.616 40.160 38.460 0.139 0.000 1.182 307 Y HN 0.586 nan 8.280 nan 0.000 0.463 308 G N 2.936 111.874 108.800 0.231 0.000 2.571 308 G HA2 -0.030 3.928 3.960 -0.003 0.000 0.225 308 G HA3 -0.030 3.928 3.960 -0.003 0.000 0.225 308 G C 1.502 176.466 174.900 0.107 0.000 1.731 308 G CA 0.135 45.328 45.100 0.155 0.000 0.858 308 G HN 0.572 nan 8.290 nan 0.000 0.611 309 R N 0.647 121.177 120.500 0.049 0.000 2.103 309 R HA -0.041 4.298 4.340 -0.003 0.000 0.242 309 R C 2.518 178.813 176.300 -0.008 0.000 1.142 309 R CA 1.972 58.080 56.100 0.015 0.000 0.960 309 R CB -0.561 29.727 30.300 -0.020 0.000 0.858 309 R HN 0.271 nan 8.270 nan 0.000 0.439 310 A N 0.510 123.289 122.820 -0.069 0.000 2.125 310 A HA -0.046 4.272 4.320 -0.003 0.000 0.219 310 A C 1.983 179.567 177.584 -0.000 0.000 1.156 310 A CA 1.059 53.018 52.037 -0.130 0.000 0.671 310 A CB -0.148 18.560 19.000 -0.486 0.000 0.794 310 A HN 0.425 nan 8.150 nan 0.000 0.459 311 L N -2.425 118.846 121.223 0.079 0.000 2.575 311 L HA 0.086 4.424 4.340 -0.003 0.000 0.228 311 L C 2.275 179.198 176.870 0.089 0.000 1.075 311 L CA 0.380 55.273 54.840 0.089 0.000 0.867 311 L CB 0.102 42.248 42.059 0.145 0.000 1.097 311 L HN 0.371 nan 8.230 nan 0.000 0.485 312 Q N -0.733 119.130 119.800 0.104 0.000 2.378 312 Q HA 0.184 4.522 4.340 -0.003 0.000 0.229 312 Q C 2.256 178.340 176.000 0.140 0.000 0.882 312 Q CA 0.586 56.481 55.803 0.152 0.000 0.936 312 Q CB 0.483 29.343 28.738 0.202 0.000 1.092 312 Q HN 0.413 nan 8.270 nan 0.000 0.535 313 A N 0.946 123.814 122.820 0.080 0.000 1.859 313 A HA -0.237 4.081 4.320 -0.003 0.000 0.217 313 A C 2.189 179.815 177.584 0.070 0.000 1.198 313 A CA 2.196 54.266 52.037 0.055 0.000 0.629 313 A CB -0.662 18.349 19.000 0.018 0.000 0.830 313 A HN 0.235 nan 8.150 nan 0.000 0.446 314 S N -0.915 114.824 115.700 0.066 0.000 2.414 314 S HA -0.029 4.439 4.470 -0.003 0.000 0.227 314 S C 1.838 176.502 174.600 0.106 0.000 1.022 314 S CA 0.976 59.218 58.200 0.070 0.000 0.958 314 S CB -0.252 62.979 63.200 0.051 0.000 0.797 314 S HN 0.320 nan 8.310 nan 0.000 0.493 315 V N 1.773 121.764 119.914 0.129 0.000 2.332 315 V HA -0.144 3.974 4.120 -0.003 0.000 0.248 315 V C 2.223 178.476 176.094 0.264 0.000 1.055 315 V CA 1.381 63.785 62.300 0.173 0.000 1.038 315 V CB -0.532 31.389 31.823 0.164 0.000 0.651 315 V HN 0.352 nan 8.190 nan 0.000 0.450 316 L N 0.414 121.796 121.223 0.264 0.000 2.093 316 L HA -0.086 4.253 4.340 -0.003 0.000 0.208 316 L C 2.010 178.993 176.870 0.189 0.000 1.085 316 L CA 1.885 56.879 54.840 0.258 0.000 0.755 316 L CB -1.069 41.070 42.059 0.133 0.000 0.904 316 L HN 0.393 nan 8.230 nan 0.000 0.435 317 N N -1.556 117.221 118.700 0.129 0.000 2.188 317 N HA -0.147 4.591 4.740 -0.003 0.000 0.184 317 N C 1.087 176.653 175.510 0.093 0.000 1.018 317 N CA 1.534 54.633 53.050 0.082 0.000 0.858 317 N CB -0.074 38.446 38.487 0.056 0.000 0.989 317 N HN 0.471 nan 8.380 nan 0.000 0.426 318 T N -3.100 111.535 114.554 0.135 0.000 3.186 318 T HA 0.061 4.409 4.350 -0.003 0.000 0.257 318 T C 0.796 175.630 174.700 0.224 0.000 1.029 318 T CA -0.558 61.623 62.100 0.135 0.000 0.916 318 T CB -0.167 68.767 68.868 0.110 0.000 1.041 318 T HN 0.333 nan 8.240 nan 0.000 0.562 319 W N 1.914 123.241 121.300 0.045 0.000 2.678 319 W HA 0.281 4.939 4.660 -0.003 0.000 0.282 319 W C 0.685 177.208 176.519 0.007 0.000 1.137 319 W CA 0.900 58.271 57.345 0.044 0.000 1.515 319 W CB 0.084 29.597 29.460 0.089 0.000 1.101 319 W HN 0.275 nan 8.180 nan 0.000 0.564 320 Q N -0.223 119.482 119.800 -0.158 0.000 2.489 320 Q HA -0.194 4.145 4.340 -0.003 0.000 0.259 320 Q C 1.246 176.782 176.000 -0.773 0.000 0.934 320 Q CA 1.728 57.317 55.803 -0.358 0.000 1.131 320 Q CB -2.419 26.198 28.738 -0.202 0.000 1.472 320 Q HN 0.850 nan 8.270 nan 0.000 0.560 321 G N -0.543 107.235 108.800 -1.704 0.000 2.168 321 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.263 321 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.263 321 G C 0.051 174.207 174.900 -1.240 0.000 0.977 321 G CA 0.827 44.659 45.100 -2.113 0.000 0.659 321 G HN 0.128 nan 8.290 nan 0.000 0.533 322 K N 0.072 119.937 120.400 -0.892 0.000 2.213 322 K HA 0.425 4.743 4.320 -0.003 0.000 0.270 322 K C 1.079 177.751 176.600 0.120 0.000 1.002 322 K CA -0.744 55.398 56.287 -0.243 0.000 0.868 322 K CB 1.680 34.083 32.500 -0.161 0.000 1.093 322 K HN 0.106 nan 8.250 nan 0.000 0.454 323 K N 2.579 123.067 120.400 0.147 0.000 2.160 323 K HA -0.208 4.110 4.320 -0.003 0.000 0.206 323 K C 0.850 177.543 176.600 0.155 0.000 1.047 323 K CA 1.849 58.252 56.287 0.194 0.000 0.930 323 K CB 0.220 32.784 32.500 0.107 0.000 0.720 323 K HN 0.502 nan 8.250 nan 0.000 0.450 324 E N 0.136 120.398 120.200 0.102 0.000 2.085 324 E HA -0.142 4.206 4.350 -0.003 0.000 0.194 324 E C 1.241 177.907 176.600 0.111 0.000 0.994 324 E CA 1.499 57.948 56.400 0.080 0.000 0.801 324 E CB -0.170 29.557 29.700 0.045 0.000 0.743 324 E HN 0.341 nan 8.360 nan 0.000 0.453 325 N N 0.058 118.858 118.700 0.165 0.000 2.398 325 N HA -0.002 4.737 4.740 -0.003 0.000 0.188 325 N C 1.257 176.908 175.510 0.235 0.000 1.122 325 N CA 0.138 53.304 53.050 0.194 0.000 0.866 325 N CB 0.342 38.953 38.487 0.207 0.000 0.970 325 N HN 0.010 nan 8.380 nan 0.000 0.462 326 V N 1.321 121.366 119.914 0.219 0.000 2.332 326 V HA -0.270 3.849 4.120 -0.003 0.000 0.248 326 V C 2.457 178.575 176.094 0.041 0.000 1.055 326 V CA 2.032 64.382 62.300 0.083 0.000 1.038 326 V CB -0.867 30.971 31.823 0.025 0.000 0.651 326 V HN 0.315 nan 8.190 nan 0.000 0.450 327 A N -0.635 122.218 122.820 0.055 0.000 1.877 327 A HA -0.256 4.062 4.320 -0.003 0.000 0.216 327 A C 2.329 179.946 177.584 0.054 0.000 1.186 327 A CA 2.058 54.121 52.037 0.044 0.000 0.620 327 A CB -0.484 18.541 19.000 0.043 0.000 0.822 327 A HN 0.513 nan 8.150 nan 0.000 0.443 328 K N -0.598 119.846 120.400 0.073 0.000 2.063 328 K HA -0.117 4.201 4.320 -0.003 0.000 0.208 328 K C 2.308 178.959 176.600 0.084 0.000 1.048 328 K CA 1.198 57.531 56.287 0.077 0.000 0.928 328 K CB -0.281 32.270 32.500 0.086 0.000 0.713 328 K HN 0.471 nan 8.250 nan 0.000 0.442 329 A N 1.293 124.176 122.820 0.104 0.000 1.872 329 A HA -0.116 4.202 4.320 -0.003 0.000 0.214 329 A C 1.984 179.603 177.584 0.058 0.000 1.187 329 A CA 0.990 53.091 52.037 0.106 0.000 0.614 329 A CB -0.352 18.736 19.000 0.148 0.000 0.826 329 A HN 0.201 nan 8.150 nan 0.000 0.442 330 R N -0.386 120.129 120.500 0.024 0.000 2.170 330 R HA -0.199 4.139 4.340 -0.003 0.000 0.242 330 R C 2.172 178.498 176.300 0.043 0.000 1.145 330 R CA 1.515 57.624 56.100 0.015 0.000 0.984 330 R CB -0.301 29.998 30.300 -0.002 0.000 0.869 330 R HN 0.812 nan 8.270 nan 0.000 0.455 331 E N 0.522 120.752 120.200 0.050 0.000 2.038 331 E HA -0.187 4.161 4.350 -0.003 0.000 0.195 331 E C 1.767 178.401 176.600 0.057 0.000 1.000 331 E CA 1.634 58.068 56.400 0.056 0.000 0.803 331 E CB 0.133 29.866 29.700 0.054 0.000 0.750 331 E HN 0.115 nan 8.360 nan 0.000 0.448 332 V N 1.099 121.048 119.914 0.057 0.000 2.515 332 V HA -0.203 3.916 4.120 -0.003 0.000 0.250 332 V C 2.328 178.451 176.094 0.049 0.000 1.058 332 V CA 1.179 63.511 62.300 0.053 0.000 1.064 332 V CB -0.436 31.424 31.823 0.062 0.000 0.675 332 V HN 0.318 nan 8.190 nan 0.000 0.461 333 L N -0.258 120.998 121.223 0.056 0.000 2.027 333 L HA -0.094 4.245 4.340 -0.003 0.000 0.206 333 L C 2.193 179.108 176.870 0.074 0.000 1.074 333 L CA 1.851 56.726 54.840 0.059 0.000 0.745 333 L CB -0.521 41.568 42.059 0.050 0.000 0.898 333 L HN 0.179 nan 8.230 nan 0.000 0.433 334 L N -0.845 120.438 121.223 0.099 0.000 2.083 334 L HA -0.240 4.098 4.340 -0.003 0.000 0.209 334 L C 2.661 179.562 176.870 0.052 0.000 1.083 334 L CA 1.554 56.490 54.840 0.161 0.000 0.752 334 L CB -0.495 41.678 42.059 0.191 0.000 0.899 334 L HN 0.516 nan 8.230 nan 0.000 0.433 335 Q N 0.009 119.824 119.800 0.024 0.000 2.030 335 Q HA -0.225 4.114 4.340 -0.003 0.000 0.204 335 Q C 2.376 178.327 176.000 -0.081 0.000 0.986 335 Q CA 1.488 57.281 55.803 -0.018 0.000 0.843 335 Q CB 0.083 28.831 28.738 0.016 0.000 0.904 335 Q HN 0.382 nan 8.270 nan 0.000 0.420 336 R N -0.188 120.272 120.500 -0.066 0.000 2.092 336 R HA -0.042 4.296 4.340 -0.003 0.000 0.231 336 R C 2.241 178.413 176.300 -0.214 0.000 1.119 336 R CA 1.032 57.060 56.100 -0.119 0.000 0.970 336 R CB -0.628 29.636 30.300 -0.060 0.000 0.864 336 R HN 0.357 nan 8.270 nan 0.000 0.440 337 A N 1.302 124.033 122.820 -0.148 0.000 1.902 337 A HA -0.205 4.114 4.320 -0.003 0.000 0.217 337 A C 2.082 179.388 177.584 -0.463 0.000 1.181 337 A CA 1.549 53.503 52.037 -0.138 0.000 0.623 337 A CB -0.387 18.717 19.000 0.174 0.000 0.818 337 A HN 0.395 nan 8.150 nan 0.000 0.443 338 E N -0.368 119.334 120.200 -0.830 0.000 2.152 338 E HA -0.031 4.317 4.350 -0.003 0.000 0.192 338 E C 2.124 178.411 176.600 -0.521 0.000 0.983 338 E CA 0.735 56.395 56.400 -1.232 0.000 0.818 338 E CB -0.208 28.834 29.700 -1.096 0.000 0.758 338 E HN 0.547 nan 8.360 nan 0.000 0.467 339 A N 1.468 124.069 122.820 -0.365 0.000 1.908 339 A HA -0.205 4.114 4.320 -0.003 0.000 0.218 339 A C 1.917 179.173 177.584 -0.547 0.000 1.181 339 A CA 1.616 53.444 52.037 -0.349 0.000 0.627 339 A CB -0.496 18.267 19.000 -0.395 0.000 0.818 339 A HN 0.263 nan 8.150 nan 0.000 0.445 340 N N -0.529 117.840 118.700 -0.552 0.000 2.354 340 N HA -0.071 4.667 4.740 -0.003 0.000 0.179 340 N C 1.925 177.236 175.510 -0.333 0.000 1.021 340 N CA 1.171 53.860 53.050 -0.602 0.000 0.887 340 N CB -0.163 37.635 38.487 -1.148 0.000 0.974 340 N HN 0.478 nan 8.380 nan 0.000 0.437 341 S N 1.033 116.592 115.700 -0.235 0.000 2.382 341 S HA 0.048 4.516 4.470 -0.003 0.000 0.228 341 S C 1.983 176.479 174.600 -0.173 0.000 1.027 341 S CA 0.564 58.717 58.200 -0.079 0.000 0.991 341 S CB -0.065 63.139 63.200 0.007 0.000 0.823 341 S HN 0.205 nan 8.310 nan 0.000 0.469 342 L N 0.814 121.996 121.223 -0.068 0.000 2.109 342 L HA 0.025 4.363 4.340 -0.003 0.000 0.207 342 L C 2.888 179.834 176.870 0.127 0.000 1.086 342 L CA 1.029 55.946 54.840 0.128 0.000 0.760 342 L CB -0.601 41.590 42.059 0.220 0.000 0.910 342 L HN 0.407 nan 8.230 nan 0.000 0.437 343 A N -0.717 122.115 122.820 0.021 0.000 1.972 343 A HA -0.211 4.107 4.320 -0.003 0.000 0.219 343 A C 2.310 179.932 177.584 0.063 0.000 1.169 343 A CA 2.193 54.260 52.037 0.049 0.000 0.635 343 A CB -0.853 18.096 19.000 -0.085 0.000 0.810 343 A HN 0.341 nan 8.150 nan 0.000 0.446 344 T N -1.173 113.369 114.554 -0.020 0.000 2.778 344 T HA -0.173 4.175 4.350 -0.003 0.000 0.269 344 T C 1.297 175.997 174.700 0.001 0.000 1.050 344 T CA 1.832 63.901 62.100 -0.051 0.000 1.137 344 T CB -0.407 68.333 68.868 -0.214 0.000 0.860 344 T HN 0.612 nan 8.240 nan 0.000 0.468 345 Y N 0.152 120.532 120.300 0.133 0.000 2.466 345 Y HA 0.379 4.927 4.550 -0.003 0.000 0.272 345 Y C 1.843 177.810 175.900 0.112 0.000 1.169 345 Y CA -0.670 57.499 58.100 0.115 0.000 1.285 345 Y CB -0.434 38.085 38.460 0.099 0.000 1.078 345 Y HN 0.262 nan 8.280 nan 0.000 0.523 346 G N 0.958 109.911 108.800 0.254 0.000 2.246 346 G HA2 -0.282 3.677 3.960 -0.003 0.000 0.273 346 G HA3 -0.282 3.677 3.960 -0.003 0.000 0.273 346 G C 0.594 175.606 174.900 0.187 0.000 1.055 346 G CA 0.331 45.551 45.100 0.200 0.000 0.851 346 G HN 0.227 nan 8.290 nan 0.000 0.500 347 K N -0.864 119.672 120.400 0.226 0.000 2.706 347 K HA 0.191 4.510 4.320 -0.003 0.000 0.203 347 K C -0.365 176.351 176.600 0.194 0.000 1.102 347 K CA -0.610 55.789 56.287 0.186 0.000 1.058 347 K CB 0.640 33.259 32.500 0.198 0.000 0.779 347 K HN 0.457 nan 8.250 nan 0.000 0.483 348 Y N 1.424 121.763 120.300 0.066 0.000 2.320 348 Y HA 0.356 4.904 4.550 -0.003 0.000 0.334 348 Y C -0.802 175.113 175.900 0.025 0.000 1.055 348 Y CA -0.577 57.543 58.100 0.033 0.000 1.143 348 Y CB 0.952 39.420 38.460 0.013 0.000 1.193 348 Y HN -0.162 nan 8.280 nan 0.000 0.477 349 K N 4.297 124.285 120.400 -0.688 0.000 2.705 349 K HA 0.446 4.765 4.320 -0.003 0.000 0.238 349 K C -0.541 175.636 176.600 -0.705 0.000 0.996 349 K CA -0.214 55.745 56.287 -0.548 0.000 1.007 349 K CB 1.439 33.798 32.500 -0.235 0.000 1.206 349 K HN 0.783 nan 8.250 nan 0.000 0.488 350 G N 1.052 109.389 108.800 -0.771 0.000 4.373 350 G HA2 0.504 4.462 3.960 -0.003 0.000 0.337 350 G HA3 0.504 4.462 3.960 -0.003 0.000 0.337 350 G C 0.706 175.520 174.900 -0.143 0.000 1.442 350 G CA 0.015 44.863 45.100 -0.419 0.000 1.150 350 G HN 0.719 nan 8.290 nan 0.000 0.517 351 G N 0.057 108.784 108.800 -0.122 0.000 2.424 351 G HA2 -0.024 3.934 3.960 -0.003 0.000 0.207 351 G HA3 -0.024 3.934 3.960 -0.003 0.000 0.207 351 G C 1.138 176.005 174.900 -0.055 0.000 1.061 351 G CA 0.900 45.963 45.100 -0.061 0.000 0.657 351 G HN 1.388 nan 8.290 nan 0.000 0.508 352 A N -1.031 121.752 122.820 -0.061 0.000 2.453 352 A HA 0.751 5.069 4.320 -0.003 0.000 0.225 352 A C 2.602 180.155 177.584 -0.051 0.000 2.127 352 A CA 2.699 54.711 52.037 -0.041 0.000 0.864 352 A CB -0.551 18.437 19.000 -0.021 0.000 1.440 352 A HN 2.435 nan 8.150 nan 0.000 0.566 353 G N -2.549 106.219 108.800 -0.054 0.000 2.953 353 G HA2 0.411 4.369 3.960 -0.003 0.000 0.201 353 G HA3 0.411 4.369 3.960 -0.003 0.000 0.201 353 G C 0.976 175.865 174.900 -0.018 0.000 1.501 353 G CA 0.551 45.622 45.100 -0.048 0.000 1.094 353 G HN 2.267 nan 8.290 nan 0.000 0.555 354 G N -0.577 108.216 108.800 -0.011 0.000 2.341 354 G HA2 0.546 4.504 3.960 -0.003 0.000 0.299 354 G HA3 0.546 4.504 3.960 -0.003 0.000 0.299 354 G C -1.937 172.962 174.900 -0.001 0.000 1.274 354 G CA 0.079 45.179 45.100 0.001 0.000 0.853 354 G HN 0.651 nan 8.290 nan 0.000 0.493 355 E N 0.645 120.846 120.200 0.002 0.000 2.133 355 E HA 0.458 4.807 4.350 -0.003 0.000 0.274 355 E C 0.346 176.945 176.600 -0.001 0.000 0.930 355 E CA -0.777 55.623 56.400 0.000 0.000 0.770 355 E CB 2.216 31.916 29.700 0.001 0.000 1.104 355 E HN 0.461 nan 8.360 nan 0.000 0.403 356 N N 2.102 120.800 118.700 -0.002 0.000 3.067 356 N HA 0.221 4.959 4.740 -0.003 0.000 0.213 356 N C 0.152 175.661 175.510 -0.001 0.000 1.522 356 N CA 0.763 53.812 53.050 -0.002 0.000 1.273 356 N CB 0.347 38.832 38.487 -0.003 0.000 0.931 356 N HN 0.356 nan 8.380 nan 0.000 0.799 357 A N -0.773 122.045 122.820 -0.002 0.000 1.878 357 A HA 0.551 4.870 4.320 -0.003 0.000 0.201 357 A C 0.829 178.410 177.584 -0.004 0.000 1.831 357 A CA 1.174 53.210 52.037 -0.001 0.000 1.050 357 A CB 0.169 19.170 19.000 0.002 0.000 1.063 357 A HN 0.953 nan 8.150 nan 0.000 0.588 358 G N -1.207 107.588 108.800 -0.009 0.000 2.245 358 G HA2 0.482 4.440 3.960 -0.003 0.000 0.116 358 G HA3 0.482 4.440 3.960 -0.003 0.000 0.116 358 G C 0.652 175.540 174.900 -0.020 0.000 1.054 358 G CA 0.656 45.748 45.100 -0.013 0.000 0.728 358 G HN 2.289 nan 8.290 nan 0.000 0.483 359 A N -0.361 122.444 122.820 -0.024 0.000 6.215 359 A HA 0.424 4.742 4.320 -0.003 0.000 0.239 359 A C 1.724 179.275 177.584 -0.054 0.000 2.274 359 A CA 1.780 53.794 52.037 -0.038 0.000 0.700 359 A CB -1.628 17.348 19.000 -0.041 0.000 0.946 359 A HN 2.667 nan 8.150 nan 0.000 0.354 360 S N -3.014 112.633 115.700 -0.088 0.000 3.711 360 S HA -0.092 4.377 4.470 -0.003 0.000 0.374 360 S C -0.357 174.121 174.600 -0.202 0.000 0.969 360 S CA 1.338 59.447 58.200 -0.152 0.000 1.198 360 S CB -2.345 60.785 63.200 -0.117 0.000 0.903 360 S HN 2.250 nan 8.310 nan 0.000 0.493 361 L N 1.817 122.934 121.223 -0.177 0.000 2.282 361 L HA 0.688 5.026 4.340 -0.003 0.000 0.288 361 L C -0.094 176.674 176.870 -0.169 0.000 1.033 361 L CA -0.951 53.823 54.840 -0.110 0.000 0.807 361 L CB 0.631 42.668 42.059 -0.037 0.000 1.209 361 L HN 0.341 nan 8.230 nan 0.000 0.423 362 Y N 3.192 123.490 120.300 -0.002 0.000 2.336 362 Y HA 0.287 4.835 4.550 -0.003 0.000 0.331 362 Y C 0.105 176.004 175.900 -0.002 0.000 1.211 362 Y CA -0.131 57.968 58.100 -0.002 0.000 1.346 362 Y CB 0.826 39.285 38.460 -0.002 0.000 1.271 362 Y HN 0.534 nan 8.280 nan 0.000 0.538 363 E N 1.104 121.395 120.200 0.153 0.000 2.518 363 E HA 0.303 4.651 4.350 -0.003 0.000 0.240 363 E C -0.586 176.058 176.600 0.073 0.000 0.996 363 E CA -0.430 56.020 56.400 0.083 0.000 0.768 363 E CB 0.666 30.392 29.700 0.043 0.000 1.329 363 E HN 0.586 nan 8.360 nan 0.000 0.408 364 K N 1.627 122.065 120.400 0.064 0.000 2.333 364 K HA 0.325 4.644 4.320 -0.003 0.000 0.241 364 K C 0.342 176.957 176.600 0.025 0.000 1.193 364 K CA -0.299 56.011 56.287 0.039 0.000 1.142 364 K CB -0.358 32.156 32.500 0.024 0.000 1.731 364 K HN 0.390 nan 8.250 nan 0.000 0.344 365 K N 0.888 121.302 120.400 0.023 0.000 2.036 365 K HA 0.447 4.766 4.320 -0.003 0.000 0.246 365 K C 0.613 177.220 176.600 0.011 0.000 1.148 365 K CA 1.069 57.365 56.287 0.016 0.000 1.200 365 K CB -2.189 30.319 32.500 0.015 0.000 0.964 365 K HN 2.206 nan 8.250 nan 0.000 0.364 366 Y N 0.000 120.306 120.300 0.009 0.000 2.660 366 Y HA 0.000 4.548 4.550 -0.003 0.000 0.201 366 Y CA 0.000 58.103 58.100 0.006 0.000 1.940 366 Y CB 0.000 38.463 38.460 0.005 0.000 1.050 366 Y HN 0.000 nan 8.280 nan 0.000 0.758