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 1eiy_1_A DATA FIRST_RESID 6 DATA SEQUENCE LAAIQNARDL EELKALKARY LGKKGLLTQE MKGLSALPLE ERRKRGQELN DATA SEQUENCE AIKAALEAAL EAREKALEEA ALKEALERER VDVSLPGASL FSGGLHPITL DATA SEQUENCE MERELVEIFR ALGYQAVEGP EVESEFFNFD ALNIPEHHPA RDMWDTFWLT DATA SEQUENCE GEGFRLEGPL GEEVEGRLLL RTHTSPMQVR YMVAHTPPFR IVVPGRVFRF DATA SEQUENCE EQTDATHEAV FHQLEGLVVG EGIAMAHLKG AIYELAQALF GPDSKVRFQP DATA SEQUENCE VYFPFVEPGA QFAVWWPEGG KWLELGGAGM VHPKVFQAVD AYRERLGLPP DATA SEQUENCE AYRGVTGFAF GLGVERLAML RYGIPDIRYF FGGRLKFLEQ FKGVL 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.870 176.870 -0.000 0.000 1.165 6 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 6 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 7 A N 0.216 123.036 122.820 -0.000 0.000 1.834 7 A HA 0.274 4.595 4.320 0.002 0.000 0.216 7 A C 2.491 180.075 177.584 0.000 0.000 1.203 7 A CA 3.535 55.572 52.037 0.000 0.000 0.621 7 A CB -1.098 17.902 19.000 -0.000 0.000 0.841 7 A HN 2.272 nan 8.150 nan 0.000 0.446 8 A N -1.117 121.703 122.820 0.000 0.000 2.208 8 A HA 0.258 4.579 4.320 0.002 0.000 0.209 8 A C 1.940 179.524 177.584 0.000 0.000 1.161 8 A CA 0.838 52.876 52.037 0.000 0.000 0.782 8 A CB -0.495 18.505 19.000 0.000 0.000 0.816 8 A HN 0.652 nan 8.150 nan 0.000 0.477 9 I N -0.850 119.720 120.570 -0.000 0.000 2.130 9 I HA -0.201 3.970 4.170 0.002 0.000 0.234 9 I C 2.116 178.233 176.117 -0.000 0.000 1.067 9 I CA 1.288 62.587 61.300 -0.000 0.000 1.339 9 I CB -0.173 37.827 38.000 -0.001 0.000 1.073 9 I HN 0.287 nan 8.210 nan 0.000 0.405 10 Q N 0.864 120.664 119.800 -0.000 0.000 2.291 10 Q HA -0.189 4.152 4.340 0.002 0.000 0.205 10 Q C 1.849 177.850 176.000 0.001 0.000 0.970 10 Q CA 1.121 56.924 55.803 0.000 0.000 0.876 10 Q CB -0.929 27.809 28.738 0.000 0.000 0.935 10 Q HN 0.627 nan 8.270 nan 0.000 0.455 11 N N 1.364 120.065 118.700 0.001 0.000 2.025 11 N HA -0.150 4.591 4.740 0.002 0.000 0.194 11 N C 1.536 177.048 175.510 0.003 0.000 1.044 11 N CA 1.946 54.997 53.050 0.002 0.000 0.851 11 N CB -0.017 38.471 38.487 0.002 0.000 1.036 11 N HN 0.200 nan 8.380 nan 0.000 0.422 12 A N 0.644 123.465 122.820 0.002 0.000 2.072 12 A HA 0.105 4.426 4.320 0.002 0.000 0.216 12 A C 2.122 179.707 177.584 0.002 0.000 1.156 12 A CA 0.274 52.312 52.037 0.003 0.000 0.701 12 A CB -0.098 18.903 19.000 0.002 0.000 0.816 12 A HN 0.196 nan 8.150 nan 0.000 0.458 13 R N 0.466 120.966 120.500 0.001 0.000 2.189 13 R HA -0.046 4.295 4.340 0.002 0.000 0.218 13 R C 0.546 176.845 176.300 -0.001 0.000 1.074 13 R CA 1.278 57.377 56.100 -0.001 0.000 0.991 13 R CB -0.463 29.836 30.300 -0.002 0.000 0.883 13 R HN 0.493 nan 8.270 nan 0.000 0.457 14 D N 0.176 120.576 120.400 0.000 0.000 2.216 14 D HA -0.064 4.577 4.640 0.002 0.000 0.208 14 D C 1.738 178.041 176.300 0.004 0.000 0.960 14 D CA 0.301 54.301 54.000 0.001 0.000 0.861 14 D CB -0.160 40.641 40.800 0.003 0.000 0.985 14 D HN 0.015 nan 8.370 nan 0.000 0.493 15 L N 1.191 122.417 121.223 0.005 0.000 2.291 15 L HA -0.041 4.300 4.340 0.002 0.000 0.214 15 L C 1.801 178.675 176.870 0.007 0.000 1.120 15 L CA 1.475 56.320 54.840 0.008 0.000 0.799 15 L CB -0.396 41.667 42.059 0.007 0.000 0.925 15 L HN 0.092 nan 8.230 nan 0.000 0.446 16 E N -1.563 118.640 120.200 0.004 0.000 2.276 16 E HA -0.171 4.180 4.350 0.002 0.000 0.193 16 E C 1.797 178.396 176.600 -0.001 0.000 0.983 16 E CA 0.551 56.952 56.400 0.002 0.000 0.861 16 E CB -0.500 29.200 29.700 -0.000 0.000 0.817 16 E HN 0.637 nan 8.360 nan 0.000 0.485 17 E N 1.104 121.302 120.200 -0.003 0.000 2.274 17 E HA -0.083 4.268 4.350 0.002 0.000 0.194 17 E C 2.055 178.649 176.600 -0.009 0.000 0.996 17 E CA 0.245 56.639 56.400 -0.010 0.000 0.840 17 E CB 0.101 29.795 29.700 -0.010 0.000 0.772 17 E HN 0.379 nan 8.360 nan 0.000 0.491 18 L N 0.618 121.843 121.223 0.004 0.000 2.093 18 L HA -0.152 4.189 4.340 0.002 0.000 0.208 18 L C 2.462 179.345 176.870 0.021 0.000 1.085 18 L CA 0.933 55.785 54.840 0.019 0.000 0.755 18 L CB -0.130 41.945 42.059 0.027 0.000 0.904 18 L HN 0.014 nan 8.230 nan 0.000 0.435 19 K N -0.173 120.234 120.400 0.013 0.000 2.155 19 K HA -0.032 4.289 4.320 0.002 0.000 0.203 19 K C 2.044 178.644 176.600 0.000 0.000 1.052 19 K CA 1.207 57.501 56.287 0.012 0.000 0.948 19 K CB -0.244 32.262 32.500 0.009 0.000 0.728 19 K HN 0.241 nan 8.250 nan 0.000 0.448 20 A N 1.136 123.948 122.820 -0.012 0.000 1.969 20 A HA -0.103 4.218 4.320 0.002 0.000 0.218 20 A C 2.028 179.580 177.584 -0.053 0.000 1.169 20 A CA 0.957 52.977 52.037 -0.028 0.000 0.635 20 A CB -0.263 18.720 19.000 -0.030 0.000 0.810 20 A HN 0.202 nan 8.150 nan 0.000 0.445 21 L N -1.070 120.116 121.223 -0.062 0.000 2.509 21 L HA 0.171 4.512 4.340 0.002 0.000 0.222 21 L C 1.770 178.603 176.870 -0.061 0.000 1.123 21 L CA 1.399 56.157 54.840 -0.138 0.000 0.856 21 L CB -0.271 41.709 42.059 -0.131 0.000 0.985 21 L HN 0.251 nan 8.230 nan 0.000 0.456 22 K N -0.851 119.561 120.400 0.019 0.000 2.186 22 K HA 0.150 4.471 4.320 0.002 0.000 0.202 22 K C 2.035 178.666 176.600 0.051 0.000 1.052 22 K CA 0.824 57.156 56.287 0.074 0.000 0.965 22 K CB -0.025 32.509 32.500 0.057 0.000 0.746 22 K HN 0.367 nan 8.250 nan 0.000 0.457 23 A N 1.345 124.174 122.820 0.014 0.000 1.930 23 A HA -0.084 4.237 4.320 0.002 0.000 0.217 23 A C 1.952 179.538 177.584 0.004 0.000 1.175 23 A CA 1.123 53.164 52.037 0.007 0.000 0.627 23 A CB -0.138 18.858 19.000 -0.006 0.000 0.815 23 A HN 0.098 nan 8.150 nan 0.000 0.443 24 R N -2.450 118.031 120.500 -0.031 0.000 2.312 24 R HA 0.185 4.526 4.340 0.002 0.000 0.205 24 R C 1.033 177.329 176.300 -0.006 0.000 0.904 24 R CA 0.117 56.188 56.100 -0.048 0.000 1.052 24 R CB -0.008 30.232 30.300 -0.099 0.000 1.014 24 R HN 0.757 nan 8.270 nan 0.000 0.503 25 Y N -0.526 119.774 120.300 -0.000 0.000 2.503 25 Y HA 0.004 4.555 4.550 0.001 0.000 0.278 25 Y C 2.070 177.970 175.900 -0.000 0.000 1.111 25 Y CA 0.252 58.352 58.100 -0.000 0.000 1.270 25 Y CB 0.589 39.048 38.460 -0.000 0.000 1.063 25 Y HN 0.060 nan 8.280 nan 0.000 0.548 26 L N -1.395 119.921 121.223 0.156 0.000 2.221 26 L HA 0.113 4.454 4.340 0.002 0.000 0.202 26 L C 2.413 179.318 176.870 0.059 0.000 1.074 26 L CA 1.055 55.947 54.840 0.086 0.000 0.795 26 L CB -0.550 41.547 42.059 0.063 0.000 0.960 26 L HN 0.179 nan 8.230 nan 0.000 0.458 27 G N 0.144 108.972 108.800 0.047 0.000 2.475 27 G HA2 -0.295 3.666 3.960 0.002 0.000 0.220 27 G HA3 -0.295 3.666 3.960 0.002 0.000 0.220 27 G C 1.581 176.500 174.900 0.032 0.000 1.125 27 G CA 0.940 46.056 45.100 0.028 0.000 0.755 27 G HN 0.298 nan 8.290 nan 0.000 0.565 28 K N 0.155 120.585 120.400 0.050 0.000 1.980 28 K HA 0.042 4.363 4.320 0.002 0.000 0.208 28 K C 2.608 179.233 176.600 0.042 0.000 1.043 28 K CA 1.141 57.458 56.287 0.049 0.000 0.938 28 K CB -0.141 32.403 32.500 0.073 0.000 0.724 28 K HN 0.103 nan 8.250 nan 0.000 0.438 29 K N -0.049 120.381 120.400 0.049 0.000 2.113 29 K HA -0.165 4.156 4.320 0.002 0.000 0.208 29 K C 2.097 178.711 176.600 0.023 0.000 1.047 29 K CA 1.600 57.906 56.287 0.032 0.000 0.928 29 K CB -0.316 32.201 32.500 0.029 0.000 0.716 29 K HN 0.316 nan 8.250 nan 0.000 0.446 30 G N 0.460 109.275 108.800 0.025 0.000 2.403 30 G HA2 -0.164 3.797 3.960 0.002 0.000 0.216 30 G HA3 -0.164 3.797 3.960 0.002 0.000 0.216 30 G C 1.355 176.264 174.900 0.015 0.000 1.154 30 G CA 0.365 45.476 45.100 0.019 0.000 0.784 30 G HN 0.112 nan 8.290 nan 0.000 0.538 31 L N 0.010 121.244 121.223 0.017 0.000 2.492 31 L HA 0.289 4.630 4.340 0.002 0.000 0.223 31 L C 1.831 178.709 176.870 0.013 0.000 1.132 31 L CA 0.085 54.932 54.840 0.013 0.000 0.850 31 L CB 0.092 42.158 42.059 0.012 0.000 0.966 31 L HN 0.123 nan 8.230 nan 0.000 0.454 32 L N -0.661 120.571 121.223 0.016 0.000 2.653 32 L HA 0.069 4.410 4.340 0.002 0.000 0.232 32 L C 1.714 178.590 176.870 0.011 0.000 1.169 32 L CA 0.260 55.108 54.840 0.014 0.000 0.951 32 L CB -0.566 41.504 42.059 0.018 0.000 1.181 32 L HN 0.360 nan 8.230 nan 0.000 0.460 33 T N -4.576 109.984 114.554 0.010 0.000 3.311 33 T HA -0.105 4.246 4.350 0.002 0.000 0.239 33 T C 1.612 176.316 174.700 0.006 0.000 0.976 33 T CA 0.238 62.342 62.100 0.008 0.000 1.283 33 T CB -0.220 68.653 68.868 0.008 0.000 1.113 33 T HN 0.225 nan 8.240 nan 0.000 0.392 34 Q N 1.387 121.190 119.800 0.006 0.000 2.167 34 Q HA -0.116 4.225 4.340 0.002 0.000 0.202 34 Q C 1.870 177.873 176.000 0.005 0.000 0.970 34 Q CA 1.651 57.457 55.803 0.005 0.000 0.855 34 Q CB -0.256 28.485 28.738 0.005 0.000 0.911 34 Q HN 0.729 nan 8.270 nan 0.000 0.438 35 E N -0.158 120.045 120.200 0.006 0.000 2.170 35 E HA -0.051 4.300 4.350 0.002 0.000 0.191 35 E C 1.955 178.558 176.600 0.005 0.000 0.981 35 E CA 0.763 57.166 56.400 0.005 0.000 0.830 35 E CB 0.168 29.872 29.700 0.006 0.000 0.775 35 E HN 0.441 nan 8.360 nan 0.000 0.470 36 M N 0.338 119.942 119.600 0.006 0.000 2.435 36 M HA 0.060 4.541 4.480 0.002 0.000 0.265 36 M C 1.595 177.898 176.300 0.005 0.000 1.104 36 M CA 1.124 56.428 55.300 0.006 0.000 1.140 36 M CB -0.510 32.094 32.600 0.007 0.000 1.372 36 M HN -0.103 nan 8.290 nan 0.000 0.456 37 K N 0.346 120.749 120.400 0.004 0.000 2.361 37 K HA 0.259 4.579 4.320 0.002 0.000 0.196 37 K C 0.617 177.219 176.600 0.003 0.000 1.039 37 K CA 0.576 56.865 56.287 0.004 0.000 1.001 37 K CB 0.362 32.864 32.500 0.004 0.000 0.795 37 K HN 0.364 nan 8.250 nan 0.000 0.495 38 G N 0.645 109.447 108.800 0.003 0.000 2.919 38 G HA2 0.247 4.208 3.960 0.002 0.000 0.303 38 G HA3 0.247 4.208 3.960 0.002 0.000 0.303 38 G C -0.037 174.865 174.900 0.003 0.000 1.611 38 G CA -0.510 44.592 45.100 0.003 0.000 0.876 38 G HN -0.045 nan 8.290 nan 0.000 0.481 39 L N 0.434 121.658 121.223 0.003 0.000 2.185 39 L HA 0.075 4.416 4.340 0.002 0.000 0.198 39 L C 2.520 179.391 176.870 0.002 0.000 1.079 39 L CA 0.992 55.834 54.840 0.003 0.000 0.780 39 L CB -0.069 41.991 42.059 0.003 0.000 0.955 39 L HN 0.458 nan 8.230 nan 0.000 0.462 40 S N -0.291 115.410 115.700 0.002 0.000 2.456 40 S HA 0.178 4.649 4.470 0.002 0.000 0.224 40 S C 1.038 175.639 174.600 0.002 0.000 1.035 40 S CA 0.399 58.600 58.200 0.002 0.000 0.940 40 S CB 0.330 63.531 63.200 0.002 0.000 0.799 40 S HN 0.313 nan 8.310 nan 0.000 0.508 41 A N 1.003 123.824 122.820 0.002 0.000 3.158 41 A HA 0.664 4.985 4.320 0.002 0.000 0.319 41 A C 0.466 178.051 177.584 0.002 0.000 1.204 41 A CA -0.327 51.711 52.037 0.002 0.000 0.992 41 A CB -0.104 18.897 19.000 0.002 0.000 1.110 41 A HN 0.303 nan 8.150 nan 0.000 0.519 42 L N 0.930 122.154 121.223 0.002 0.000 2.600 42 L HA 0.311 4.652 4.340 0.002 0.000 0.213 42 L C -1.369 175.502 176.870 0.002 0.000 1.045 42 L CA 0.745 55.587 54.840 0.002 0.000 0.863 42 L CB 0.535 42.595 42.059 0.002 0.000 1.189 42 L HN 0.270 nan 8.230 nan 0.000 0.484 43 P HA -0.002 nan 4.420 nan 0.000 0.258 43 P C 0.980 178.281 177.300 0.001 0.000 1.319 43 P CA 1.065 64.166 63.100 0.001 0.000 0.785 43 P CB 0.160 31.861 31.700 0.001 0.000 1.252 44 L N -0.485 120.739 121.223 0.001 0.000 2.577 44 L HA 0.174 4.515 4.340 0.002 0.000 0.225 44 L C 1.310 178.181 176.870 0.001 0.000 1.053 44 L CA 0.352 55.193 54.840 0.001 0.000 0.866 44 L CB -0.030 42.030 42.059 0.001 0.000 1.132 44 L HN -0.131 nan 8.230 nan 0.000 0.486 45 E N 1.344 121.545 120.200 0.001 0.000 2.434 45 E HA 0.037 4.388 4.350 0.002 0.000 0.243 45 E C 0.419 177.019 176.600 0.002 0.000 1.250 45 E CA -0.057 56.344 56.400 0.001 0.000 1.568 45 E CB 0.238 29.939 29.700 0.002 0.000 1.435 45 E HN 0.528 nan 8.360 nan 0.000 0.432 46 E N 0.980 121.181 120.200 0.001 0.000 2.005 46 E HA -0.167 4.184 4.350 0.002 0.000 0.198 46 E C 0.397 176.998 176.600 0.001 0.000 1.010 46 E CA 0.775 57.176 56.400 0.001 0.000 0.825 46 E CB -0.222 29.479 29.700 0.001 0.000 0.769 46 E HN -0.013 nan 8.360 nan 0.000 0.456 47 R N 0.392 120.893 120.500 0.001 0.000 2.410 47 R HA 0.338 4.679 4.340 0.002 0.000 0.288 47 R C 0.317 176.618 176.300 0.001 0.000 1.051 47 R CA 0.394 56.495 56.100 0.001 0.000 1.021 47 R CB 0.805 31.105 30.300 0.001 0.000 1.032 47 R HN 0.345 nan 8.270 nan 0.000 0.481 48 R N 0.939 121.440 120.500 0.001 0.000 1.173 48 R HA -0.256 4.085 4.340 0.002 0.000 0.012 48 R C 1.267 177.568 176.300 0.002 0.000 0.961 48 R CA 1.223 57.324 56.100 0.001 0.000 1.989 48 R CB -1.368 28.933 30.300 0.001 0.000 0.118 48 R HN 0.369 nan 8.270 nan 0.000 0.732 49 K N 1.223 121.624 120.400 0.002 0.000 2.025 49 K HA -0.002 4.319 4.320 0.002 0.000 0.207 49 K C 1.756 178.358 176.600 0.003 0.000 1.049 49 K CA 1.696 57.984 56.287 0.002 0.000 0.933 49 K CB -0.226 32.275 32.500 0.002 0.000 0.714 49 K HN 0.256 nan 8.250 nan 0.000 0.438 50 R N -0.049 120.452 120.500 0.002 0.000 2.328 50 R HA 0.012 4.353 4.340 0.002 0.000 0.200 50 R C 1.060 177.361 176.300 0.002 0.000 0.983 50 R CA 0.714 56.816 56.100 0.002 0.000 1.062 50 R CB -0.054 30.247 30.300 0.002 0.000 0.956 50 R HN 0.363 nan 8.270 nan 0.000 0.479 51 G N -1.163 107.639 108.800 0.002 0.000 2.659 51 G HA2 -0.041 3.920 3.960 0.002 0.000 0.197 51 G HA3 -0.041 3.920 3.960 0.002 0.000 0.197 51 G C 0.866 175.767 174.900 0.003 0.000 1.099 51 G CA -0.180 44.921 45.100 0.002 0.000 0.759 51 G HN 0.235 nan 8.290 nan 0.000 0.715 52 Q N 0.741 120.543 119.800 0.003 0.000 1.937 52 Q HA 0.038 4.379 4.340 0.002 0.000 0.198 52 Q C 2.050 178.052 176.000 0.004 0.000 0.977 52 Q CA 1.221 57.026 55.803 0.003 0.000 0.836 52 Q CB -0.106 28.633 28.738 0.003 0.000 0.899 52 Q HN 0.404 nan 8.270 nan 0.000 0.437 53 E N 0.204 120.406 120.200 0.004 0.000 2.418 53 E HA -0.093 4.258 4.350 0.002 0.000 0.197 53 E C 1.029 177.633 176.600 0.006 0.000 1.026 53 E CA 0.343 56.746 56.400 0.005 0.000 0.862 53 E CB 0.210 29.913 29.700 0.005 0.000 0.799 53 E HN 0.140 nan 8.360 nan 0.000 0.518 54 L N 1.137 122.363 121.223 0.005 0.000 2.452 54 L HA -0.017 4.324 4.340 0.002 0.000 0.194 54 L C 1.727 178.600 176.870 0.004 0.000 1.251 54 L CA 0.439 55.282 54.840 0.005 0.000 2.559 54 L CB -0.943 41.118 42.059 0.004 0.000 2.362 54 L HN -0.093 nan 8.230 nan 0.000 1.086 55 N N 0.849 119.552 118.700 0.004 0.000 2.165 55 N HA -0.351 4.390 4.740 0.002 0.000 0.200 55 N C 1.565 177.077 175.510 0.003 0.000 0.991 55 N CA 2.102 55.154 53.050 0.003 0.000 0.904 55 N CB -1.122 37.367 38.487 0.003 0.000 1.068 55 N HN 0.514 nan 8.380 nan 0.000 0.530 56 A N 1.394 124.216 122.820 0.004 0.000 1.841 56 A HA -0.076 4.245 4.320 0.002 0.000 0.216 56 A C 2.516 180.103 177.584 0.005 0.000 1.199 56 A CA 1.638 53.677 52.037 0.004 0.000 0.621 56 A CB -0.893 18.109 19.000 0.003 0.000 0.835 56 A HN 0.276 nan 8.150 nan 0.000 0.445 57 I N -0.473 120.100 120.570 0.006 0.000 2.394 57 I HA -0.255 3.916 4.170 0.002 0.000 0.251 57 I C 2.373 178.495 176.117 0.008 0.000 1.136 57 I CA 1.465 62.770 61.300 0.007 0.000 1.425 57 I CB -0.314 37.691 38.000 0.008 0.000 1.079 57 I HN 0.298 nan 8.210 nan 0.000 0.425 58 K N 1.220 121.624 120.400 0.007 0.000 2.074 58 K HA -0.193 4.128 4.320 0.002 0.000 0.209 58 K C 2.164 178.767 176.600 0.005 0.000 1.048 58 K CA 1.709 58.000 56.287 0.006 0.000 0.926 58 K CB -0.396 32.107 32.500 0.005 0.000 0.713 58 K HN 0.334 nan 8.250 nan 0.000 0.444 59 A N 1.039 123.861 122.820 0.005 0.000 2.178 59 A HA -0.048 4.273 4.320 0.002 0.000 0.218 59 A C 2.175 179.762 177.584 0.005 0.000 1.157 59 A CA 1.559 53.599 52.037 0.004 0.000 0.689 59 A CB -0.522 18.480 19.000 0.003 0.000 0.787 59 A HN 0.360 nan 8.150 nan 0.000 0.465 60 A N -0.194 122.630 122.820 0.006 0.000 1.930 60 A HA 0.151 4.472 4.320 0.002 0.000 0.215 60 A C 1.722 179.311 177.584 0.008 0.000 1.176 60 A CA 0.857 52.898 52.037 0.007 0.000 0.632 60 A CB -0.419 18.586 19.000 0.009 0.000 0.819 60 A HN 0.445 nan 8.150 nan 0.000 0.445 61 L N -0.298 120.930 121.223 0.008 0.000 2.749 61 L HA -0.047 4.294 4.340 0.002 0.000 0.245 61 L C 1.517 178.389 176.870 0.004 0.000 1.156 61 L CA 0.505 55.349 54.840 0.007 0.000 0.890 61 L CB -0.383 41.680 42.059 0.007 0.000 1.036 61 L HN 0.507 nan 8.230 nan 0.000 0.441 62 E N -0.814 119.388 120.200 0.003 0.000 3.155 62 E HA 0.124 4.475 4.350 0.002 0.000 0.208 62 E C 2.099 178.700 176.600 0.002 0.000 1.060 62 E CA 0.722 57.123 56.400 0.002 0.000 1.522 62 E CB -0.064 29.637 29.700 0.001 0.000 1.433 62 E HN 0.277 nan 8.360 nan 0.000 0.709 63 A N 1.856 124.677 122.820 0.003 0.000 1.933 63 A HA -0.027 4.294 4.320 0.002 0.000 0.218 63 A C 2.280 179.866 177.584 0.003 0.000 1.175 63 A CA 2.050 54.088 52.037 0.003 0.000 0.628 63 A CB -0.435 18.567 19.000 0.003 0.000 0.814 63 A HN 0.233 nan 8.150 nan 0.000 0.444 64 A N -0.880 121.943 122.820 0.005 0.000 2.021 64 A HA 0.262 4.583 4.320 0.002 0.000 0.216 64 A C 2.088 179.675 177.584 0.004 0.000 1.163 64 A CA 0.784 52.825 52.037 0.006 0.000 0.676 64 A CB -0.321 18.684 19.000 0.008 0.000 0.818 64 A HN 0.428 nan 8.150 nan 0.000 0.453 65 L N -0.778 120.447 121.223 0.003 0.000 2.007 65 L HA -0.128 4.213 4.340 0.002 0.000 0.205 65 L C 2.457 179.327 176.870 -0.000 0.000 1.073 65 L CA 1.583 56.424 54.840 0.001 0.000 0.744 65 L CB -0.626 41.432 42.059 -0.001 0.000 0.898 65 L HN 0.440 nan 8.230 nan 0.000 0.435 66 E N -0.255 119.945 120.200 -0.000 0.000 2.338 66 E HA -0.144 4.207 4.350 0.002 0.000 0.197 66 E C 2.021 178.621 176.600 -0.000 0.000 1.007 66 E CA 0.820 57.219 56.400 -0.001 0.000 0.849 66 E CB 0.092 29.791 29.700 -0.001 0.000 0.774 66 E HN 0.460 nan 8.360 nan 0.000 0.506 67 A N 0.553 123.373 122.820 0.001 0.000 1.943 67 A HA 0.004 4.325 4.320 0.002 0.000 0.213 67 A C 2.036 179.621 177.584 0.001 0.000 1.181 67 A CA 0.574 52.611 52.037 0.001 0.000 0.653 67 A CB 0.056 19.058 19.000 0.002 0.000 0.833 67 A HN -0.047 nan 8.150 nan 0.000 0.451 68 R N 0.138 120.639 120.500 0.002 0.000 2.240 68 R HA 0.036 4.377 4.340 0.002 0.000 0.203 68 R C 1.883 178.183 176.300 0.000 0.000 1.011 68 R CA 1.269 57.370 56.100 0.002 0.000 1.007 68 R CB -0.244 30.058 30.300 0.004 0.000 0.911 68 R HN 0.761 nan 8.270 nan 0.000 0.468 69 E N -0.326 119.873 120.200 -0.001 0.000 2.158 69 E HA -0.148 4.203 4.350 0.002 0.000 0.191 69 E C 1.451 178.050 176.600 -0.002 0.000 0.982 69 E CA 0.948 57.347 56.400 -0.002 0.000 0.823 69 E CB 0.219 29.918 29.700 -0.003 0.000 0.766 69 E HN 0.137 nan 8.360 nan 0.000 0.468 70 K N -0.557 119.843 120.400 -0.001 0.000 2.329 70 K HA 0.231 4.552 4.320 0.002 0.000 0.198 70 K C 1.565 178.164 176.600 -0.001 0.000 1.085 70 K CA 0.615 56.902 56.287 -0.001 0.000 0.961 70 K CB 0.292 32.791 32.500 -0.001 0.000 0.971 70 K HN 0.055 nan 8.250 nan 0.000 0.502 71 A N 1.142 123.962 122.820 0.000 0.000 2.258 71 A HA 0.070 4.391 4.320 0.002 0.000 0.206 71 A C 1.454 179.039 177.584 0.000 0.000 1.222 71 A CA 0.430 52.467 52.037 0.000 0.000 0.822 71 A CB -0.362 18.639 19.000 0.001 0.000 0.804 71 A HN 0.384 nan 8.150 nan 0.000 0.483 72 L N -1.844 119.379 121.223 -0.000 0.000 2.609 72 L HA 0.123 4.464 4.340 0.002 0.000 0.230 72 L C 2.037 178.906 176.870 -0.001 0.000 1.064 72 L CA 0.503 55.343 54.840 -0.000 0.000 0.873 72 L CB 0.050 42.109 42.059 -0.000 0.000 1.139 72 L HN 0.478 nan 8.230 nan 0.000 0.490 73 E N 0.044 120.244 120.200 -0.001 0.000 2.106 73 E HA -0.245 4.106 4.350 0.002 0.000 0.192 73 E C 1.612 178.211 176.600 -0.001 0.000 0.984 73 E CA 1.168 57.567 56.400 -0.001 0.000 0.806 73 E CB 0.008 29.707 29.700 -0.002 0.000 0.750 73 E HN 0.409 nan 8.360 nan 0.000 0.458 74 E N 0.958 121.157 120.200 -0.001 0.000 2.106 74 E HA -0.121 4.230 4.350 0.002 0.000 0.192 74 E C 1.883 178.482 176.600 -0.001 0.000 0.984 74 E CA 1.296 57.695 56.400 -0.001 0.000 0.806 74 E CB -0.074 29.625 29.700 -0.001 0.000 0.750 74 E HN 0.320 nan 8.360 nan 0.000 0.458 75 A N 0.239 123.058 122.820 -0.001 0.000 1.984 75 A HA 0.248 4.569 4.320 0.002 0.000 0.214 75 A C 2.190 179.773 177.584 -0.001 0.000 1.173 75 A CA 1.092 53.129 52.037 -0.001 0.000 0.673 75 A CB -0.273 18.727 19.000 -0.000 0.000 0.830 75 A HN 0.265 nan 8.150 nan 0.000 0.453 76 A N 0.239 123.059 122.820 -0.001 0.000 1.855 76 A HA 0.093 4.414 4.320 0.002 0.000 0.213 76 A C 2.079 179.662 177.584 -0.001 0.000 1.195 76 A CA 1.226 53.262 52.037 -0.001 0.000 0.610 76 A CB -0.752 18.247 19.000 -0.001 0.000 0.837 76 A HN 0.958 nan 8.150 nan 0.000 0.444 77 L N -1.034 120.188 121.223 -0.002 0.000 2.450 77 L HA -0.034 4.307 4.340 0.002 0.000 0.224 77 L C 1.943 178.812 176.870 -0.002 0.000 1.149 77 L CA 2.162 57.001 54.840 -0.002 0.000 0.816 77 L CB -0.173 41.885 42.059 -0.002 0.000 0.932 77 L HN 0.371 nan 8.230 nan 0.000 0.449 78 K N -0.058 120.341 120.400 -0.002 0.000 2.186 78 K HA -0.157 4.164 4.320 0.002 0.000 0.202 78 K C 1.985 178.584 176.600 -0.002 0.000 1.052 78 K CA 0.874 57.159 56.287 -0.002 0.000 0.965 78 K CB 0.123 32.622 32.500 -0.002 0.000 0.746 78 K HN 0.294 nan 8.250 nan 0.000 0.457 79 E N 0.551 120.750 120.200 -0.002 0.000 2.265 79 E HA -0.099 4.251 4.350 0.002 0.000 0.196 79 E C 1.262 177.860 176.600 -0.002 0.000 0.996 79 E CA 1.206 57.605 56.400 -0.002 0.000 0.832 79 E CB 0.025 29.724 29.700 -0.001 0.000 0.756 79 E HN 0.379 nan 8.360 nan 0.000 0.491 80 A N -0.271 122.548 122.820 -0.002 0.000 2.030 80 A HA 0.089 4.410 4.320 0.002 0.000 0.215 80 A C 1.978 179.560 177.584 -0.003 0.000 1.164 80 A CA 0.379 52.414 52.037 -0.003 0.000 0.697 80 A CB -0.278 18.720 19.000 -0.003 0.000 0.827 80 A HN 0.300 nan 8.150 nan 0.000 0.457 81 L N -0.759 120.462 121.223 -0.003 0.000 2.362 81 L HA -0.107 4.234 4.340 0.002 0.000 0.219 81 L C 2.103 178.971 176.870 -0.003 0.000 1.134 81 L CA 1.066 55.904 54.840 -0.003 0.000 0.807 81 L CB -0.341 41.716 42.059 -0.003 0.000 0.927 81 L HN 0.316 nan 8.230 nan 0.000 0.447 82 E N -0.645 119.553 120.200 -0.003 0.000 2.216 82 E HA -0.069 4.282 4.350 0.002 0.000 0.192 82 E C 2.019 178.617 176.600 -0.003 0.000 0.973 82 E CA 0.178 56.576 56.400 -0.003 0.000 0.851 82 E CB 0.188 29.887 29.700 -0.003 0.000 0.804 82 E HN 0.157 nan 8.360 nan 0.000 0.477 83 R N 1.314 121.812 120.500 -0.003 0.000 2.072 83 R HA 0.007 4.348 4.340 0.002 0.000 0.221 83 R C 0.031 176.329 176.300 -0.004 0.000 1.166 83 R CA 1.096 57.194 56.100 -0.003 0.000 0.917 83 R CB -0.171 30.127 30.300 -0.003 0.000 0.815 83 R HN -0.074 nan 8.270 nan 0.000 0.444 84 E N 0.869 121.066 120.200 -0.004 0.000 1.775 84 E HA 0.072 4.423 4.350 0.002 0.000 0.266 84 E C -0.567 176.030 176.600 -0.005 0.000 1.191 84 E CA 0.235 56.632 56.400 -0.005 0.000 1.048 84 E CB 0.358 30.055 29.700 -0.005 0.000 1.081 84 E HN -0.007 nan 8.360 nan 0.000 0.434 85 R N 2.190 122.687 120.500 -0.005 0.000 3.194 85 R HA 0.202 4.543 4.340 0.002 0.000 0.306 85 R C -1.061 175.236 176.300 -0.006 0.000 1.347 85 R CA -0.402 55.694 56.100 -0.006 0.000 1.540 85 R CB -0.143 30.154 30.300 -0.005 0.000 1.352 85 R HN 0.206 nan 8.270 nan 0.000 0.621 86 V N 0.659 120.568 119.914 -0.007 0.000 3.133 86 V HA 0.100 4.221 4.120 0.002 0.000 0.305 86 V C 0.377 176.466 176.094 -0.009 0.000 1.084 86 V CA -0.460 61.835 62.300 -0.008 0.000 1.089 86 V CB 1.220 33.038 31.823 -0.008 0.000 1.073 86 V HN 0.418 nan 8.190 nan 0.000 0.477 87 D N 1.424 121.819 120.400 -0.010 0.000 2.380 87 D HA 0.170 4.811 4.640 0.002 0.000 0.230 87 D C 1.036 177.329 176.300 -0.011 0.000 1.154 87 D CA -0.120 53.873 54.000 -0.010 0.000 0.859 87 D CB 1.464 42.257 40.800 -0.011 0.000 1.045 87 D HN 0.359 nan 8.370 nan 0.000 0.495 88 V N 2.579 122.486 119.914 -0.011 0.000 2.250 88 V HA -0.181 3.940 4.120 0.002 0.000 0.250 88 V C 1.107 177.193 176.094 -0.014 0.000 1.060 88 V CA 1.781 64.074 62.300 -0.012 0.000 1.030 88 V CB -1.396 30.420 31.823 -0.011 0.000 0.643 88 V HN 0.589 nan 8.190 nan 0.000 0.445 89 S N 1.611 117.302 115.700 -0.014 0.000 2.452 89 S HA 0.686 5.157 4.470 0.002 0.000 0.284 89 S C -0.968 173.622 174.600 -0.016 0.000 1.171 89 S CA -0.519 57.671 58.200 -0.016 0.000 1.064 89 S CB 1.025 64.216 63.200 -0.016 0.000 0.967 89 S HN 0.734 nan 8.310 nan 0.000 0.484 90 L N 3.333 124.545 121.223 -0.019 0.000 2.765 90 L HA 0.454 4.795 4.340 0.002 0.000 0.254 90 L C -2.691 174.165 176.870 -0.024 0.000 0.939 90 L CA -0.962 53.866 54.840 -0.020 0.000 0.949 90 L CB 0.951 42.999 42.059 -0.018 0.000 1.521 90 L HN 0.609 nan 8.230 nan 0.000 0.434 91 P HA 0.369 nan 4.420 nan 0.000 0.261 91 P C -0.012 177.268 177.300 -0.034 0.000 1.183 91 P CA 0.146 63.226 63.100 -0.033 0.000 0.761 91 P CB 0.440 32.119 31.700 -0.036 0.000 0.785 92 G N 2.075 110.853 108.800 -0.036 0.000 2.547 92 G HA2 0.502 4.463 3.960 0.002 0.000 0.291 92 G HA3 0.502 4.463 3.960 0.002 0.000 0.291 92 G C -0.438 174.435 174.900 -0.045 0.000 1.211 92 G CA -0.413 44.666 45.100 -0.035 0.000 0.950 92 G HN 0.722 nan 8.290 nan 0.000 0.504 93 A N -0.240 122.555 122.820 -0.042 0.000 2.622 93 A HA 0.195 4.516 4.320 0.002 0.000 0.235 93 A C 1.197 178.734 177.584 -0.079 0.000 1.013 93 A CA 0.784 52.790 52.037 -0.052 0.000 0.765 93 A CB -0.083 18.893 19.000 -0.040 0.000 0.921 93 A HN 0.787 nan 8.150 nan 0.000 0.506 94 S N 3.066 118.703 115.700 -0.106 0.000 3.456 94 S HA 0.189 4.660 4.470 0.002 0.000 0.229 94 S C 0.588 175.028 174.600 -0.267 0.000 1.416 94 S CA -0.444 57.652 58.200 -0.173 0.000 1.197 94 S CB -0.861 62.229 63.200 -0.183 0.000 1.201 94 S HN 0.494 nan 8.310 nan 0.000 0.479 95 L N 1.252 122.364 121.223 -0.185 0.000 2.503 95 L HA 0.163 4.504 4.340 0.002 0.000 0.287 95 L C 0.487 177.183 176.870 -0.290 0.000 1.252 95 L CA 0.786 55.525 54.840 -0.168 0.000 0.835 95 L CB -0.328 41.696 42.059 -0.059 0.000 1.099 95 L HN 0.320 nan 8.230 nan 0.000 0.516 96 F N 0.093 120.043 119.950 -0.001 0.000 2.399 96 F HA 0.085 4.613 4.527 0.001 0.000 0.342 96 F C 1.546 177.345 175.800 -0.002 0.000 1.106 96 F CA 0.434 58.434 58.000 -0.001 0.000 1.196 96 F CB 1.438 40.440 39.000 0.003 0.000 1.163 96 F HN 0.570 nan 8.300 nan 0.000 0.547 97 S N 1.969 117.772 115.700 0.173 0.000 2.331 97 S HA 0.381 4.852 4.470 0.002 0.000 0.208 97 S C 0.724 175.391 174.600 0.113 0.000 1.032 97 S CA 1.144 59.404 58.200 0.101 0.000 0.991 97 S CB -0.563 62.674 63.200 0.062 0.000 0.980 97 S HN 1.157 nan 8.310 nan 0.000 0.433 98 G N -1.283 107.588 108.800 0.117 0.000 2.466 98 G HA2 0.417 4.378 3.960 0.002 0.000 0.316 98 G HA3 0.417 4.378 3.960 0.002 0.000 0.316 98 G C 0.094 175.024 174.900 0.050 0.000 1.270 98 G CA -0.498 44.647 45.100 0.076 0.000 0.982 98 G HN 1.748 nan 8.290 nan 0.000 0.506 99 G N -2.182 106.642 108.800 0.040 0.000 2.335 99 G HA2 0.521 4.481 3.960 0.002 0.000 0.592 99 G HA3 0.521 4.481 3.960 0.002 0.000 0.592 99 G C -0.976 173.951 174.900 0.045 0.000 1.442 99 G CA 0.142 45.264 45.100 0.036 0.000 0.976 99 G HN 1.552 nan 8.290 nan 0.000 0.652 100 L N 0.235 121.490 121.223 0.052 0.000 2.569 100 L HA 0.777 5.118 4.340 0.002 0.000 0.247 100 L C 0.760 177.680 176.870 0.084 0.000 1.135 100 L CA -0.834 54.049 54.840 0.071 0.000 0.812 100 L CB 1.120 43.221 42.059 0.069 0.000 1.431 100 L HN 0.879 nan 8.230 nan 0.000 0.499 101 H N 1.477 120.536 119.070 -0.019 0.000 2.472 101 H HA 0.345 4.901 4.556 0.001 0.000 0.338 101 H C -1.986 173.294 175.328 -0.080 0.000 1.133 101 H CA -1.792 54.206 56.048 -0.084 0.000 1.216 101 H CB 1.688 31.399 29.762 -0.085 0.000 1.497 101 H HN 0.303 nan 8.280 nan 0.000 0.500 102 P HA -0.182 nan 4.420 nan 0.000 0.223 102 P C 1.065 178.283 177.300 -0.136 0.000 1.144 102 P CA 1.202 64.056 63.100 -0.409 0.000 0.783 102 P CB 0.427 31.537 31.700 -0.983 0.000 0.771 103 I N -0.303 120.245 120.570 -0.036 0.000 2.716 103 I HA -0.093 4.078 4.170 0.002 0.000 0.259 103 I C 1.973 178.124 176.117 0.056 0.000 1.172 103 I CA 1.359 62.696 61.300 0.062 0.000 1.478 103 I CB -1.283 36.699 38.000 -0.030 0.000 1.104 103 I HN 0.032 nan 8.210 nan 0.000 0.439 104 T N 1.846 116.474 114.554 0.123 0.000 2.812 104 T HA -0.038 4.313 4.350 0.002 0.000 0.264 104 T C 2.061 176.815 174.700 0.090 0.000 1.042 104 T CA 1.009 63.164 62.100 0.092 0.000 1.140 104 T CB -0.404 68.523 68.868 0.099 0.000 0.870 104 T HN 0.217 nan 8.240 nan 0.000 0.445 105 L N 0.120 121.416 121.223 0.121 0.000 1.994 105 L HA -0.024 4.317 4.340 0.002 0.000 0.208 105 L C 2.713 179.679 176.870 0.161 0.000 1.071 105 L CA 1.080 56.024 54.840 0.173 0.000 0.745 105 L CB -0.735 41.505 42.059 0.302 0.000 0.892 105 L HN 0.180 nan 8.230 nan 0.000 0.431 106 M N 0.145 119.808 119.600 0.105 0.000 2.149 106 M HA -0.200 4.281 4.480 0.002 0.000 0.261 106 M C 2.116 178.419 176.300 0.006 0.000 1.064 106 M CA 1.687 56.961 55.300 -0.043 0.000 1.102 106 M CB -0.584 31.886 32.600 -0.217 0.000 1.369 106 M HN 0.229 nan 8.290 nan 0.000 0.408 107 E N -0.562 119.657 120.200 0.032 0.000 2.028 107 E HA -0.223 4.128 4.350 0.002 0.000 0.190 107 E C 2.269 178.914 176.600 0.076 0.000 0.984 107 E CA 1.093 57.527 56.400 0.056 0.000 0.800 107 E CB -0.271 29.463 29.700 0.057 0.000 0.758 107 E HN 0.555 nan 8.360 nan 0.000 0.448 108 R N 0.966 121.510 120.500 0.073 0.000 2.105 108 R HA -0.191 4.150 4.340 0.002 0.000 0.239 108 R C 2.155 178.497 176.300 0.070 0.000 1.135 108 R CA 1.867 58.011 56.100 0.072 0.000 0.967 108 R CB -0.236 30.104 30.300 0.067 0.000 0.861 108 R HN 0.193 nan 8.270 nan 0.000 0.442 109 E N 0.513 120.753 120.200 0.066 0.000 2.051 109 E HA -0.174 4.177 4.350 0.002 0.000 0.192 109 E C 2.110 178.729 176.600 0.032 0.000 0.991 109 E CA 1.226 57.652 56.400 0.044 0.000 0.799 109 E CB -0.042 29.688 29.700 0.050 0.000 0.748 109 E HN 0.425 nan 8.360 nan 0.000 0.449 110 L N 0.409 121.673 121.223 0.068 0.000 2.201 110 L HA -0.133 4.208 4.340 0.002 0.000 0.212 110 L C 2.405 179.450 176.870 0.292 0.000 1.105 110 L CA 0.411 55.343 54.840 0.155 0.000 0.775 110 L CB -0.124 42.053 42.059 0.197 0.000 0.913 110 L HN 0.118 nan 8.230 nan 0.000 0.440 111 V N -0.458 119.570 119.914 0.190 0.000 2.515 111 V HA -0.196 3.925 4.120 0.002 0.000 0.250 111 V C 2.311 178.504 176.094 0.164 0.000 1.058 111 V CA 1.455 63.867 62.300 0.186 0.000 1.064 111 V CB -0.351 31.541 31.823 0.115 0.000 0.675 111 V HN 0.452 nan 8.190 nan 0.000 0.461 112 E N -0.045 120.213 120.200 0.096 0.000 2.086 112 E HA -0.051 4.300 4.350 0.002 0.000 0.190 112 E C 2.281 178.876 176.600 -0.008 0.000 0.975 112 E CA 0.980 57.407 56.400 0.046 0.000 0.813 112 E CB -0.075 29.637 29.700 0.020 0.000 0.768 112 E HN 0.519 nan 8.360 nan 0.000 0.457 113 I N 0.584 121.104 120.570 -0.084 0.000 2.151 113 I HA -0.301 3.870 4.170 0.002 0.000 0.243 113 I C 2.127 178.032 176.117 -0.352 0.000 1.080 113 I CA 1.630 62.757 61.300 -0.288 0.000 1.339 113 I CB -0.349 37.351 38.000 -0.500 0.000 1.039 113 I HN 0.040 nan 8.210 nan 0.000 0.409 114 F N 0.187 120.058 119.950 -0.132 0.000 2.270 114 F HA -0.017 4.511 4.527 0.001 0.000 0.295 114 F C 2.720 178.462 175.800 -0.097 0.000 1.087 114 F CA 0.729 58.583 58.000 -0.243 0.000 1.365 114 F CB -0.423 38.418 39.000 -0.265 0.000 1.056 114 F HN -0.116 nan 8.300 nan 0.000 0.506 115 R N 1.291 121.918 120.500 0.212 0.000 2.103 115 R HA -0.200 4.141 4.340 0.002 0.000 0.242 115 R C 2.225 178.602 176.300 0.130 0.000 1.142 115 R CA 1.565 57.779 56.100 0.190 0.000 0.960 115 R CB -0.597 29.783 30.300 0.134 0.000 0.858 115 R HN 0.233 nan 8.270 nan 0.000 0.439 116 A N 0.776 123.630 122.820 0.056 0.000 2.131 116 A HA -0.086 4.235 4.320 0.002 0.000 0.220 116 A C 1.871 179.470 177.584 0.025 0.000 1.158 116 A CA 1.072 53.120 52.037 0.019 0.000 0.665 116 A CB -0.280 18.700 19.000 -0.033 0.000 0.795 116 A HN 0.409 nan 8.150 nan 0.000 0.460 117 L N -1.421 119.824 121.223 0.036 0.000 2.653 117 L HA 0.278 4.619 4.340 0.002 0.000 0.231 117 L C 1.431 178.459 176.870 0.264 0.000 1.153 117 L CA 0.438 55.322 54.840 0.074 0.000 0.933 117 L CB 0.019 42.046 42.059 -0.054 0.000 1.175 117 L HN 0.540 nan 8.230 nan 0.000 0.473 118 G N -1.311 107.645 108.800 0.260 0.000 2.141 118 G HA2 -0.291 3.670 3.960 0.002 0.000 0.242 118 G HA3 -0.291 3.670 3.960 0.002 0.000 0.242 118 G C -0.213 174.923 174.900 0.393 0.000 0.982 118 G CA -0.470 44.800 45.100 0.284 0.000 0.662 118 G HN 0.159 nan 8.290 nan 0.000 0.527 119 Y N 0.886 121.274 120.300 0.147 0.000 2.352 119 Y HA 0.625 5.176 4.550 0.002 0.000 0.326 119 Y C 0.824 176.775 175.900 0.085 0.000 1.166 119 Y CA -1.134 57.048 58.100 0.137 0.000 1.182 119 Y CB 1.043 39.624 38.460 0.201 0.000 1.216 119 Y HN 0.180 nan 8.280 nan 0.000 0.474 120 Q N 1.514 121.402 119.800 0.147 0.000 2.266 120 Q HA 0.746 5.087 4.340 0.002 0.000 0.261 120 Q C -0.964 175.050 176.000 0.023 0.000 0.985 120 Q CA -1.030 54.812 55.803 0.063 0.000 0.873 120 Q CB 2.445 31.180 28.738 -0.005 0.000 1.306 120 Q HN 0.741 nan 8.270 nan 0.000 0.447 121 A N 2.124 124.961 122.820 0.028 0.000 2.273 121 A HA 0.592 4.913 4.320 0.002 0.000 0.315 121 A C -0.075 177.499 177.584 -0.016 0.000 1.256 121 A CA -0.572 51.464 52.037 -0.000 0.000 0.851 121 A CB 0.427 19.448 19.000 0.035 0.000 1.172 121 A HN 0.456 nan 8.150 nan 0.000 0.508 122 V N 0.256 120.136 119.914 -0.058 0.000 2.975 122 V HA 0.733 4.854 4.120 0.002 0.000 0.318 122 V C -0.099 175.973 176.094 -0.036 0.000 1.077 122 V CA -0.834 61.455 62.300 -0.017 0.000 1.000 122 V CB 1.603 33.443 31.823 0.029 0.000 1.066 122 V HN 0.853 nan 8.190 nan 0.000 0.452 123 E N 0.045 120.235 120.200 -0.018 0.000 2.272 123 E HA 0.635 4.986 4.350 0.002 0.000 0.269 123 E C -0.320 176.258 176.600 -0.037 0.000 0.877 123 E CA -0.472 55.910 56.400 -0.030 0.000 0.755 123 E CB 2.286 31.982 29.700 -0.007 0.000 1.192 123 E HN 1.098 nan 8.360 nan 0.000 0.422 124 G N 2.626 111.389 108.800 -0.061 0.000 2.521 124 G HA2 0.573 4.534 3.960 0.002 0.000 0.323 124 G HA3 0.573 4.534 3.960 0.002 0.000 0.323 124 G C -2.499 172.380 174.900 -0.034 0.000 1.211 124 G CA -1.166 43.893 45.100 -0.069 0.000 0.979 124 G HN 0.308 nan 8.290 nan 0.000 0.490 125 P HA 0.306 nan 4.420 nan 0.000 0.275 125 P C 0.249 177.563 177.300 0.024 0.000 1.228 125 P CA -0.290 62.827 63.100 0.028 0.000 0.786 125 P CB 1.970 33.706 31.700 0.061 0.000 0.927 126 E N 0.579 120.809 120.200 0.051 0.000 2.076 126 E HA 0.001 4.352 4.350 0.002 0.000 0.190 126 E C -0.009 176.580 176.600 -0.017 0.000 0.979 126 E CA 0.578 57.023 56.400 0.075 0.000 0.807 126 E CB 0.168 29.945 29.700 0.129 0.000 0.761 126 E HN 0.140 nan 8.360 nan 0.000 0.454 127 V N 2.468 122.350 119.914 -0.053 0.000 2.356 127 V HA 0.095 4.216 4.120 0.002 0.000 0.258 127 V C 0.106 176.201 176.094 0.001 0.000 1.065 127 V CA -0.159 62.056 62.300 -0.142 0.000 0.935 127 V CB 0.792 32.410 31.823 -0.341 0.000 1.061 127 V HN 0.132 nan 8.190 nan 0.000 0.484 128 E N 3.438 123.623 120.200 -0.025 0.000 2.961 128 E HA 0.658 5.009 4.350 0.002 0.000 0.254 128 E C -0.050 176.592 176.600 0.071 0.000 1.192 128 E CA -0.441 55.978 56.400 0.032 0.000 1.069 128 E CB 1.616 31.294 29.700 -0.036 0.000 1.338 128 E HN 0.626 nan 8.360 nan 0.000 0.596 129 S N -0.007 115.761 115.700 0.112 0.000 2.673 129 S HA 0.202 4.673 4.470 0.002 0.000 0.256 129 S C 0.652 175.353 174.600 0.168 0.000 1.141 129 S CA 0.131 58.416 58.200 0.142 0.000 1.109 129 S CB 0.825 64.116 63.200 0.151 0.000 1.101 129 S HN 0.674 nan 8.310 nan 0.000 0.471 130 E N 1.934 122.263 120.200 0.214 0.000 2.628 130 E HA -0.374 3.977 4.350 0.002 0.000 0.255 130 E C 1.095 177.881 176.600 0.309 0.000 1.118 130 E CA 2.478 59.082 56.400 0.340 0.000 1.303 130 E CB -0.537 29.392 29.700 0.382 0.000 1.142 130 E HN 0.854 nan 8.360 nan 0.000 0.450 131 F N -0.154 119.831 119.950 0.058 0.000 2.075 131 F HA -0.108 4.420 4.527 0.002 0.000 0.297 131 F C 2.006 177.812 175.800 0.009 0.000 1.113 131 F CA 2.050 60.035 58.000 -0.024 0.000 1.218 131 F CB -0.790 38.089 39.000 -0.202 0.000 0.984 131 F HN 0.113 nan 8.300 nan 0.000 0.472 132 F N 0.308 120.118 119.950 -0.233 0.000 2.113 132 F HA -0.162 4.366 4.527 0.002 0.000 0.297 132 F C 2.098 177.696 175.800 -0.337 0.000 1.103 132 F CA 0.925 58.662 58.000 -0.437 0.000 1.248 132 F CB -0.586 38.273 39.000 -0.235 0.000 0.999 132 F HN 0.073 nan 8.300 nan 0.000 0.475 133 N N 0.190 118.868 118.700 -0.037 0.000 2.200 133 N HA -0.100 4.641 4.740 0.002 0.000 0.260 133 N C -0.543 174.887 175.510 -0.133 0.000 1.279 133 N CA -0.442 52.470 53.050 -0.230 0.000 0.929 133 N CB 0.000 38.174 38.487 -0.523 0.000 1.007 133 N HN -0.157 nan 8.380 nan 0.000 0.439 134 F N 0.518 120.449 119.950 -0.031 0.000 2.571 134 F HA 0.227 4.755 4.527 0.002 0.000 0.390 134 F C 0.725 176.508 175.800 -0.029 0.000 1.043 134 F CA -0.527 57.423 58.000 -0.082 0.000 1.164 134 F CB -0.477 38.384 39.000 -0.231 0.000 1.049 134 F HN 0.484 nan 8.300 nan 0.000 0.552 135 D N 1.762 122.277 120.400 0.193 0.000 1.893 135 D HA -0.144 4.497 4.640 0.002 0.000 0.112 135 D C 1.621 177.933 176.300 0.020 0.000 1.394 135 D CA 0.486 54.567 54.000 0.135 0.000 0.483 135 D CB -0.502 40.406 40.800 0.180 0.000 3.292 135 D HN 0.460 nan 8.370 nan 0.000 0.194 136 A N 1.470 124.196 122.820 -0.156 0.000 2.084 136 A HA -0.046 4.275 4.320 0.002 0.000 0.221 136 A C 1.873 179.376 177.584 -0.133 0.000 1.161 136 A CA 1.320 53.200 52.037 -0.261 0.000 0.653 136 A CB -0.622 18.061 19.000 -0.529 0.000 0.802 136 A HN 0.348 nan 8.150 nan 0.000 0.457 137 L N -0.979 120.213 121.223 -0.052 0.000 2.978 137 L HA 0.228 4.569 4.340 0.002 0.000 0.239 137 L C 0.532 177.462 176.870 0.100 0.000 1.293 137 L CA -0.110 54.762 54.840 0.052 0.000 1.085 137 L CB -1.071 41.087 42.059 0.164 0.000 1.432 137 L HN 0.559 nan 8.230 nan 0.000 0.512 138 N N 1.700 120.418 118.700 0.029 0.000 2.727 138 N HA -0.200 4.541 4.740 0.002 0.000 0.249 138 N C -0.319 175.268 175.510 0.128 0.000 1.048 138 N CA 0.086 53.155 53.050 0.031 0.000 0.714 138 N CB -0.435 38.012 38.487 -0.067 0.000 0.959 138 N HN 0.444 nan 8.380 nan 0.000 0.544 139 I N 0.733 121.391 120.570 0.146 0.000 2.750 139 I HA 0.306 4.477 4.170 0.002 0.000 0.279 139 I C -2.123 174.107 176.117 0.188 0.000 1.206 139 I CA -1.590 59.836 61.300 0.209 0.000 1.101 139 I CB 0.916 38.970 38.000 0.089 0.000 1.431 139 I HN -0.043 nan 8.210 nan 0.000 0.551 140 P HA 0.171 nan 4.420 nan 0.000 0.274 140 P C -0.302 177.062 177.300 0.106 0.000 1.246 140 P CA -0.179 62.991 63.100 0.117 0.000 0.795 140 P CB 0.981 32.723 31.700 0.070 0.000 1.006 141 E N -0.541 119.675 120.200 0.027 0.000 2.410 141 E HA 0.015 4.366 4.350 0.002 0.000 0.255 141 E C 0.079 176.705 176.600 0.044 0.000 1.194 141 E CA -0.328 56.032 56.400 -0.066 0.000 0.955 141 E CB -0.227 29.348 29.700 -0.207 0.000 0.988 141 E HN 0.533 nan 8.360 nan 0.000 0.461 142 H N -0.038 119.060 119.070 0.046 0.000 2.791 142 H HA -0.177 4.380 4.556 0.002 0.000 0.302 142 H C -0.684 174.711 175.328 0.113 0.000 1.198 142 H CA 0.952 57.031 56.048 0.052 0.000 1.145 142 H CB -1.860 27.914 29.762 0.020 0.000 1.385 142 H HN 0.414 nan 8.280 nan 0.000 0.409 143 H N 0.266 119.387 119.070 0.086 0.000 2.589 143 H HA 0.295 4.852 4.556 0.002 0.000 0.335 143 H C -2.083 173.299 175.328 0.090 0.000 1.019 143 H CA -2.698 53.402 56.048 0.086 0.000 1.213 143 H CB 1.637 31.445 29.762 0.077 0.000 1.472 143 H HN -0.141 nan 8.280 nan 0.000 0.508 144 P HA -0.033 nan 4.420 nan 0.000 0.234 144 P C 0.642 177.952 177.300 0.018 0.000 1.162 144 P CA 1.171 64.341 63.100 0.116 0.000 0.759 144 P CB 0.136 31.900 31.700 0.107 0.000 0.813 145 A N -0.418 122.254 122.820 -0.247 0.000 1.975 145 A HA -0.079 4.242 4.320 0.002 0.000 0.215 145 A C 2.171 179.788 177.584 0.054 0.000 1.170 145 A CA 0.751 52.633 52.037 -0.259 0.000 0.656 145 A CB -0.448 17.950 19.000 -1.004 0.000 0.821 145 A HN -0.005 nan 8.150 nan 0.000 0.449 146 R N 0.582 121.061 120.500 -0.036 0.000 2.152 146 R HA -0.096 4.245 4.340 0.002 0.000 0.232 146 R C 0.576 176.947 176.300 0.118 0.000 1.117 146 R CA 1.339 57.432 56.100 -0.011 0.000 0.981 146 R CB -0.518 29.718 30.300 -0.107 0.000 0.870 146 R HN 0.496 nan 8.270 nan 0.000 0.451 147 D N 0.231 120.693 120.400 0.102 0.000 2.371 147 D HA -0.052 4.589 4.640 0.002 0.000 0.221 147 D C 1.562 177.906 176.300 0.073 0.000 0.986 147 D CA 0.679 54.732 54.000 0.088 0.000 0.899 147 D CB -0.018 40.817 40.800 0.059 0.000 0.902 147 D HN 0.258 nan 8.370 nan 0.000 0.530 148 M N -1.195 118.468 119.600 0.105 0.000 2.558 148 M HA 0.055 4.536 4.480 0.002 0.000 0.255 148 M C 0.291 176.446 176.300 -0.242 0.000 1.113 148 M CA 0.621 55.839 55.300 -0.137 0.000 1.097 148 M CB 0.481 32.865 32.600 -0.361 0.000 1.426 148 M HN -0.074 nan 8.290 nan 0.000 0.488 149 W N 0.671 121.986 121.300 0.025 0.000 2.915 149 W HA 0.309 4.970 4.660 0.001 0.000 0.337 149 W C -1.203 175.312 176.519 -0.006 0.000 1.102 149 W CA -0.941 56.416 57.345 0.020 0.000 1.224 149 W CB 1.479 30.954 29.460 0.025 0.000 1.416 149 W HN -0.124 nan 8.180 nan 0.000 0.503 150 D N 2.377 122.872 120.400 0.157 0.000 2.472 150 D HA 0.169 4.810 4.640 0.002 0.000 0.234 150 D C 0.021 176.243 176.300 -0.129 0.000 1.088 150 D CA 0.014 54.037 54.000 0.038 0.000 0.882 150 D CB 1.263 42.099 40.800 0.060 0.000 1.037 150 D HN 0.019 nan 8.370 nan 0.000 0.520 151 T N 1.295 115.643 114.554 -0.344 0.000 2.851 151 T HA 0.195 4.546 4.350 0.002 0.000 0.298 151 T C 0.534 174.806 174.700 -0.713 0.000 0.977 151 T CA -0.230 61.484 62.100 -0.642 0.000 1.126 151 T CB 0.316 68.470 68.868 -1.189 0.000 0.916 151 T HN 0.094 nan 8.240 nan 0.000 0.529 152 F N 2.766 122.501 119.950 -0.359 0.000 2.438 152 F HA 0.239 4.767 4.527 0.002 0.000 0.360 152 F C 0.530 176.159 175.800 -0.286 0.000 1.118 152 F CA -0.695 57.155 58.000 -0.251 0.000 1.164 152 F CB 0.541 39.433 39.000 -0.179 0.000 1.131 152 F HN 0.442 nan 8.300 nan 0.000 0.527 153 W N 5.593 126.905 121.300 0.020 0.000 2.351 153 W HA 0.344 5.005 4.660 0.002 0.000 0.311 153 W C -0.702 175.802 176.519 -0.025 0.000 1.168 153 W CA -0.786 56.557 57.345 -0.003 0.000 1.200 153 W CB 1.224 30.665 29.460 -0.031 0.000 1.221 153 W HN 0.169 nan 8.180 nan 0.000 0.519 154 L N 2.286 123.630 121.223 0.202 0.000 2.375 154 L HA 0.537 4.878 4.340 0.002 0.000 0.268 154 L C 0.464 177.358 176.870 0.040 0.000 1.058 154 L CA -0.162 54.708 54.840 0.050 0.000 0.803 154 L CB 1.545 43.560 42.059 -0.074 0.000 1.212 154 L HN 0.248 nan 8.230 nan 0.000 0.451 155 T N 0.592 115.142 114.554 -0.007 0.000 3.105 155 T HA 0.784 5.135 4.350 0.002 0.000 0.321 155 T C -0.863 173.826 174.700 -0.018 0.000 1.135 155 T CA -0.110 61.987 62.100 -0.004 0.000 1.053 155 T CB 1.056 69.925 68.868 0.001 0.000 1.133 155 T HN 0.982 nan 8.240 nan 0.000 0.463 156 G N 2.833 111.631 108.800 -0.003 0.000 2.384 156 G HA2 0.446 4.407 3.960 0.002 0.000 0.300 156 G HA3 0.446 4.407 3.960 0.002 0.000 0.300 156 G C -1.984 172.937 174.900 0.035 0.000 1.582 156 G CA -0.745 44.359 45.100 0.007 0.000 0.875 156 G HN 0.723 nan 8.290 nan 0.000 0.628 157 E N -0.566 119.657 120.200 0.038 0.000 2.191 157 E HA 0.714 5.065 4.350 0.002 0.000 0.274 157 E C 0.996 177.635 176.600 0.066 0.000 0.948 157 E CA 0.964 57.393 56.400 0.048 0.000 0.802 157 E CB 1.481 31.198 29.700 0.028 0.000 1.137 157 E HN 1.840 nan 8.360 nan 0.000 0.397 158 G N 3.713 112.558 108.800 0.075 0.000 2.905 158 G HA2 -0.256 3.705 3.960 0.002 0.000 0.199 158 G HA3 -0.256 3.705 3.960 0.002 0.000 0.199 158 G C -0.095 174.861 174.900 0.093 0.000 1.370 158 G CA -0.314 44.829 45.100 0.070 0.000 0.966 158 G HN 0.540 nan 8.290 nan 0.000 0.522 159 F N 3.921 123.868 119.950 -0.005 0.000 2.593 159 F HA 0.463 4.991 4.527 0.001 0.000 0.393 159 F C 0.994 176.795 175.800 0.001 0.000 1.037 159 F CA 0.576 58.574 58.000 -0.004 0.000 1.195 159 F CB 0.456 39.451 39.000 -0.008 0.000 1.034 159 F HN 0.318 nan 8.300 nan 0.000 0.552 160 R N 7.263 127.475 120.500 -0.481 0.000 2.239 160 R HA 0.375 4.715 4.340 0.002 0.000 0.332 160 R C -1.228 174.808 176.300 -0.440 0.000 0.988 160 R CA -0.761 55.154 56.100 -0.308 0.000 0.859 160 R CB 0.628 30.802 30.300 -0.209 0.000 1.148 160 R HN 0.842 nan 8.270 nan 0.000 0.482 161 L N 4.976 126.109 121.223 -0.150 0.000 2.404 161 L HA 0.200 4.541 4.340 0.002 0.000 0.277 161 L C -0.405 176.474 176.870 0.016 0.000 1.184 161 L CA 0.019 54.855 54.840 -0.007 0.000 1.013 161 L CB 0.205 42.393 42.059 0.215 0.000 1.318 161 L HN 0.647 nan 8.230 nan 0.000 0.435 162 E N 2.713 122.892 120.200 -0.035 0.000 2.376 162 E HA 0.200 4.551 4.350 0.002 0.000 0.266 162 E C 0.493 177.145 176.600 0.087 0.000 1.009 162 E CA 0.132 56.540 56.400 0.013 0.000 0.902 162 E CB 0.870 30.557 29.700 -0.022 0.000 0.972 162 E HN 0.722 nan 8.360 nan 0.000 0.439 163 G N 3.501 112.391 108.800 0.150 0.000 2.531 163 G HA2 0.140 4.101 3.960 0.002 0.000 0.281 163 G HA3 0.140 4.101 3.960 0.002 0.000 0.281 163 G C -1.689 173.305 174.900 0.157 0.000 1.382 163 G CA -0.965 44.298 45.100 0.272 0.000 1.045 163 G HN 0.319 nan 8.290 nan 0.000 0.533 164 P HA -0.133 nan 4.420 nan 0.000 0.210 164 P C 0.996 178.292 177.300 -0.006 0.000 1.151 164 P CA 1.642 64.750 63.100 0.012 0.000 0.949 164 P CB -0.115 31.628 31.700 0.072 0.000 0.786 165 L N -4.365 116.888 121.223 0.049 0.000 2.865 165 L HA 0.577 4.918 4.340 0.002 0.000 0.233 165 L C 1.155 178.037 176.870 0.020 0.000 1.320 165 L CA -0.075 54.770 54.840 0.009 0.000 1.225 165 L CB -1.011 41.051 42.059 0.005 0.000 1.542 165 L HN 0.250 nan 8.230 nan 0.000 0.432 166 G N 0.303 109.114 108.800 0.017 0.000 2.230 166 G HA2 -0.360 3.601 3.960 0.002 0.000 0.270 166 G HA3 -0.360 3.601 3.960 0.002 0.000 0.270 166 G C 0.449 175.360 174.900 0.018 0.000 0.987 166 G CA 1.000 46.106 45.100 0.011 0.000 0.664 166 G HN 0.798 nan 8.290 nan 0.000 0.539 167 E N 1.442 121.666 120.200 0.041 0.000 2.354 167 E HA 0.363 4.714 4.350 0.002 0.000 0.269 167 E C 0.472 177.103 176.600 0.052 0.000 1.036 167 E CA -0.055 56.367 56.400 0.036 0.000 0.876 167 E CB 0.724 30.445 29.700 0.035 0.000 1.009 167 E HN 0.707 nan 8.360 nan 0.000 0.416 168 E N 1.775 121.988 120.200 0.022 0.000 2.366 168 E HA 0.321 4.672 4.350 0.002 0.000 0.266 168 E C -0.832 175.788 176.600 0.034 0.000 1.051 168 E CA -0.877 55.536 56.400 0.022 0.000 0.884 168 E CB 1.190 30.887 29.700 -0.005 0.000 1.006 168 E HN 0.286 nan 8.360 nan 0.000 0.417 169 V N 2.606 122.546 119.914 0.043 0.000 2.472 169 V HA 0.244 4.365 4.120 0.002 0.000 0.290 169 V C -0.293 175.797 176.094 -0.007 0.000 1.037 169 V CA -0.851 61.462 62.300 0.021 0.000 0.908 169 V CB 1.341 33.185 31.823 0.036 0.000 0.985 169 V HN 0.736 nan 8.190 nan 0.000 0.454 170 E N 2.675 122.839 120.200 -0.061 0.000 2.115 170 E HA 0.697 5.048 4.350 0.002 0.000 0.282 170 E C 0.213 176.762 176.600 -0.084 0.000 0.987 170 E CA 0.474 56.832 56.400 -0.070 0.000 0.797 170 E CB 1.130 30.769 29.700 -0.101 0.000 1.086 170 E HN 1.002 nan 8.360 nan 0.000 0.397 171 G N 2.522 111.312 108.800 -0.016 0.000 2.322 171 G HA2 0.224 4.185 3.960 0.002 0.000 0.295 171 G HA3 0.224 4.185 3.960 0.002 0.000 0.295 171 G C -1.338 173.603 174.900 0.069 0.000 1.369 171 G CA -1.123 43.994 45.100 0.028 0.000 0.821 171 G HN 0.394 nan 8.290 nan 0.000 0.536 172 R N -0.293 120.273 120.500 0.111 0.000 2.308 172 R HA 0.586 4.927 4.340 0.002 0.000 0.305 172 R C -0.121 176.292 176.300 0.187 0.000 1.053 172 R CA -0.574 55.603 56.100 0.129 0.000 0.957 172 R CB 0.614 30.983 30.300 0.115 0.000 1.022 172 R HN 0.363 nan 8.270 nan 0.000 0.461 173 L N 5.604 126.920 121.223 0.155 0.000 2.426 173 L HA 0.264 4.605 4.340 0.002 0.000 0.271 173 L C -0.569 176.404 176.870 0.172 0.000 1.169 173 L CA 0.514 55.433 54.840 0.131 0.000 0.836 173 L CB 0.814 42.910 42.059 0.062 0.000 1.112 173 L HN 0.573 nan 8.230 nan 0.000 0.465 174 L N 1.115 122.366 121.223 0.048 0.000 2.963 174 L HA 0.590 4.931 4.340 0.002 0.000 0.273 174 L C -1.470 175.307 176.870 -0.154 0.000 1.078 174 L CA -0.829 53.983 54.840 -0.046 0.000 0.970 174 L CB 1.279 43.273 42.059 -0.108 0.000 1.564 174 L HN 0.179 nan 8.230 nan 0.000 0.381 175 L N 1.676 122.785 121.223 -0.191 0.000 2.280 175 L HA 0.596 4.937 4.340 0.002 0.000 0.287 175 L C -0.383 176.442 176.870 -0.075 0.000 1.023 175 L CA -0.860 53.834 54.840 -0.242 0.000 0.819 175 L CB 1.492 43.255 42.059 -0.493 0.000 1.212 175 L HN 0.734 nan 8.230 nan 0.000 0.420 176 R N 0.722 121.203 120.500 -0.031 0.000 2.549 176 R HA -0.045 4.296 4.340 0.002 0.000 0.336 176 R C 1.108 177.386 176.300 -0.037 0.000 0.891 176 R CA 0.472 56.533 56.100 -0.065 0.000 1.102 176 R CB -0.656 29.608 30.300 -0.059 0.000 0.899 176 R HN 0.729 nan 8.270 nan 0.000 0.407 177 T N 0.115 114.563 114.554 -0.176 0.000 2.746 177 T HA -0.171 4.180 4.350 0.002 0.000 0.267 177 T C 0.582 175.258 174.700 -0.040 0.000 1.039 177 T CA 1.339 63.365 62.100 -0.123 0.000 1.142 177 T CB -0.815 67.915 68.868 -0.230 0.000 0.866 177 T HN 0.893 nan 8.240 nan 0.000 0.444 178 H N -1.169 117.809 119.070 -0.154 0.000 2.894 178 H HA 0.580 5.137 4.556 0.002 0.000 0.368 178 H C 0.607 175.821 175.328 -0.190 0.000 1.181 178 H CA -0.596 55.393 56.048 -0.098 0.000 1.146 178 H CB 1.485 31.247 29.762 0.001 0.000 1.839 178 H HN 0.041 nan 8.280 nan 0.000 0.557 179 T N -1.643 112.849 114.554 -0.104 0.000 3.160 179 T HA -0.051 4.300 4.350 0.002 0.000 0.257 179 T C 1.419 175.894 174.700 -0.375 0.000 1.147 179 T CA 0.600 62.570 62.100 -0.217 0.000 1.064 179 T CB -0.398 68.365 68.868 -0.175 0.000 0.949 179 T HN 0.498 nan 8.240 nan 0.000 0.526 180 S N 3.038 118.360 115.700 -0.630 0.000 2.387 180 S HA -0.056 4.415 4.470 0.002 0.000 0.230 180 S C -0.433 173.805 174.600 -0.604 0.000 1.035 180 S CA 1.282 59.016 58.200 -0.778 0.000 1.014 180 S CB -1.364 61.101 63.200 -1.226 0.000 0.836 180 S HN 0.517 nan 8.310 nan 0.000 0.466 181 P HA -0.164 nan 4.420 nan 0.000 0.218 181 P C 1.350 178.374 177.300 -0.461 0.000 1.152 181 P CA 1.246 64.106 63.100 -0.400 0.000 0.857 181 P CB -0.097 31.443 31.700 -0.267 0.000 0.787 182 M N -0.877 118.493 119.600 -0.384 0.000 2.562 182 M HA -0.019 4.462 4.480 0.002 0.000 0.257 182 M C 2.079 178.197 176.300 -0.303 0.000 1.099 182 M CA 1.417 56.519 55.300 -0.331 0.000 1.099 182 M CB -0.923 31.535 32.600 -0.238 0.000 1.427 182 M HN -0.187 nan 8.290 nan 0.000 0.489 183 Q N -1.229 118.362 119.800 -0.349 0.000 2.172 183 Q HA -0.084 4.257 4.340 0.002 0.000 0.200 183 Q C 1.787 177.640 176.000 -0.246 0.000 0.964 183 Q CA 1.317 56.940 55.803 -0.300 0.000 0.855 183 Q CB 0.136 28.644 28.738 -0.384 0.000 0.918 183 Q HN 0.441 nan 8.270 nan 0.000 0.444 184 V N -0.065 119.636 119.914 -0.355 0.000 2.825 184 V HA -0.058 4.063 4.120 0.002 0.000 0.246 184 V C 1.688 177.517 176.094 -0.442 0.000 1.068 184 V CA 0.975 63.054 62.300 -0.369 0.000 1.088 184 V CB -0.083 31.501 31.823 -0.398 0.000 0.733 184 V HN 0.281 nan 8.190 nan 0.000 0.468 185 R N -1.311 118.825 120.500 -0.606 0.000 2.237 185 R HA -0.145 4.196 4.340 0.002 0.000 0.219 185 R C 2.008 178.101 176.300 -0.345 0.000 1.080 185 R CA 1.686 57.419 56.100 -0.613 0.000 0.995 185 R CB -0.302 29.631 30.300 -0.612 0.000 0.875 185 R HN 0.655 nan 8.270 nan 0.000 0.462 186 Y N 0.577 120.660 120.300 -0.363 0.000 2.301 186 Y HA 0.057 4.608 4.550 0.001 0.000 0.295 186 Y C 2.075 177.809 175.900 -0.277 0.000 1.119 186 Y CA 1.051 58.949 58.100 -0.336 0.000 1.162 186 Y CB 0.183 38.448 38.460 -0.325 0.000 1.046 186 Y HN -0.146 nan 8.280 nan 0.000 0.538 187 M N -0.222 119.376 119.600 -0.003 0.000 2.460 187 M HA -0.134 4.347 4.480 0.002 0.000 0.263 187 M C 1.749 178.076 176.300 0.044 0.000 1.071 187 M CA 1.375 56.728 55.300 0.088 0.000 1.096 187 M CB -0.259 32.296 32.600 -0.075 0.000 1.408 187 M HN 0.305 nan 8.290 nan 0.000 0.463 188 V N -2.701 117.180 119.914 -0.055 0.000 2.500 188 V HA 0.076 4.197 4.120 0.002 0.000 0.243 188 V C 2.428 178.515 176.094 -0.011 0.000 1.039 188 V CA 1.280 63.616 62.300 0.061 0.000 1.053 188 V CB -1.574 30.344 31.823 0.159 0.000 0.695 188 V HN 0.339 nan 8.190 nan 0.000 0.463 189 A N -0.112 122.565 122.820 -0.238 0.000 1.929 189 A HA 0.021 4.342 4.320 0.002 0.000 0.216 189 A C 1.231 178.547 177.584 -0.447 0.000 1.176 189 A CA 1.086 52.873 52.037 -0.417 0.000 0.628 189 A CB -0.664 17.908 19.000 -0.713 0.000 0.816 189 A HN 0.791 nan 8.150 nan 0.000 0.444 190 H N -2.131 116.762 119.070 -0.295 0.000 2.676 190 H HA 0.547 5.104 4.556 0.002 0.000 0.352 190 H C -0.537 174.814 175.328 0.038 0.000 1.193 190 H CA -0.684 55.219 56.048 -0.242 0.000 1.243 190 H CB 1.441 30.844 29.762 -0.598 0.000 1.751 190 H HN 0.118 nan 8.280 nan 0.000 0.567 191 T N 2.837 117.526 114.554 0.225 0.000 2.895 191 T HA 0.273 4.624 4.350 0.002 0.000 0.283 191 T C -2.317 172.545 174.700 0.269 0.000 1.014 191 T CA -1.487 60.709 62.100 0.161 0.000 1.037 191 T CB 1.453 70.356 68.868 0.058 0.000 1.006 191 T HN 0.434 nan 8.240 nan 0.000 0.468 192 P HA 0.475 nan 4.420 nan 0.000 0.276 192 P C -2.695 174.611 177.300 0.010 0.000 1.261 192 P CA -1.302 61.833 63.100 0.057 0.000 0.800 192 P CB -0.365 31.195 31.700 -0.233 0.000 1.066 193 P HA 0.594 nan 4.420 nan 0.000 0.283 193 P C -1.030 176.290 177.300 0.033 0.000 1.278 193 P CA -0.351 62.679 63.100 -0.117 0.000 0.834 193 P CB 0.490 32.122 31.700 -0.113 0.000 1.150 194 F N -3.279 116.656 119.950 -0.025 0.000 2.741 194 F HA 0.644 5.172 4.527 0.002 0.000 0.311 194 F C -1.194 174.494 175.800 -0.186 0.000 1.149 194 F CA -1.200 56.763 58.000 -0.062 0.000 0.930 194 F CB 1.478 40.489 39.000 0.018 0.000 1.312 194 F HN -0.007 nan 8.300 nan 0.000 0.450 195 R N 2.029 122.511 120.500 -0.031 0.000 2.473 195 R HA 0.778 5.119 4.340 0.002 0.000 0.303 195 R C -1.620 174.440 176.300 -0.400 0.000 1.002 195 R CA -0.688 55.136 56.100 -0.459 0.000 0.884 195 R CB 2.158 32.101 30.300 -0.595 0.000 1.173 195 R HN 0.806 nan 8.270 nan 0.000 0.464 196 I N -0.675 119.662 120.570 -0.388 0.000 2.969 196 I HA 0.719 4.890 4.170 0.002 0.000 0.307 196 I C -0.751 175.253 176.117 -0.188 0.000 1.149 196 I CA -1.242 59.894 61.300 -0.273 0.000 1.008 196 I CB 2.387 40.070 38.000 -0.528 0.000 1.232 196 I HN 0.188 nan 8.210 nan 0.000 0.435 197 V N 1.679 121.534 119.914 -0.100 0.000 2.525 197 V HA 0.741 4.862 4.120 0.002 0.000 0.299 197 V C -0.682 175.317 176.094 -0.159 0.000 1.034 197 V CA -0.693 61.534 62.300 -0.122 0.000 0.863 197 V CB 1.178 33.001 31.823 0.000 0.000 0.999 197 V HN 0.644 nan 8.190 nan 0.000 0.423 198 V N 6.149 125.931 119.914 -0.220 0.000 2.293 198 V HA 0.477 4.598 4.120 0.002 0.000 0.275 198 V C -2.070 173.946 176.094 -0.130 0.000 1.021 198 V CA -1.389 60.807 62.300 -0.174 0.000 0.815 198 V CB 1.231 32.927 31.823 -0.212 0.000 1.025 198 V HN 0.823 nan 8.190 nan 0.000 0.448 199 P HA 0.693 nan 4.420 nan 0.000 0.284 199 P C 0.000 177.283 177.300 -0.030 0.000 1.258 199 P CA 0.085 63.172 63.100 -0.021 0.000 0.824 199 P CB 2.544 34.257 31.700 0.022 0.000 1.038 200 G N 0.761 109.544 108.800 -0.028 0.000 2.328 200 G HA2 0.254 4.215 3.960 0.002 0.000 0.295 200 G HA3 0.254 4.215 3.960 0.002 0.000 0.295 200 G C -1.651 173.097 174.900 -0.253 0.000 1.413 200 G CA -0.916 44.131 45.100 -0.089 0.000 0.817 200 G HN 0.586 nan 8.290 nan 0.000 0.546 201 R N -0.489 119.757 120.500 -0.424 0.000 2.390 201 R HA 0.613 4.954 4.340 0.002 0.000 0.291 201 R C 0.104 175.983 176.300 -0.702 0.000 1.070 201 R CA -0.277 55.340 56.100 -0.806 0.000 1.014 201 R CB 0.933 30.820 30.300 -0.689 0.000 1.007 201 R HN 0.765 nan 8.270 nan 0.000 0.466 202 V N 1.273 120.649 119.914 -0.897 0.000 2.914 202 V HA 0.661 4.782 4.120 0.002 0.000 0.314 202 V C -1.053 174.377 176.094 -1.107 0.000 1.084 202 V CA -1.098 60.718 62.300 -0.808 0.000 0.963 202 V CB 1.835 33.274 31.823 -0.639 0.000 1.025 202 V HN 0.581 nan 8.190 nan 0.000 0.432 203 F N 1.417 121.172 119.950 -0.326 0.000 2.499 203 F HA 0.852 5.380 4.527 0.001 0.000 0.333 203 F C 0.066 175.932 175.800 0.110 0.000 1.138 203 F CA -0.595 57.340 58.000 -0.109 0.000 0.945 203 F CB 2.018 40.985 39.000 -0.055 0.000 1.181 203 F HN 0.441 nan 8.300 nan 0.000 0.435 204 R N 1.925 122.635 120.500 0.349 0.000 2.664 204 R HA 0.501 4.842 4.340 0.002 0.000 0.286 204 R C -1.519 174.869 176.300 0.146 0.000 0.967 204 R CA -0.920 55.323 56.100 0.238 0.000 0.933 204 R CB 1.073 31.521 30.300 0.247 0.000 1.146 204 R HN 0.628 nan 8.270 nan 0.000 0.468 205 F N 3.463 123.167 119.950 -0.411 0.000 2.406 205 F HA 0.333 4.861 4.527 0.001 0.000 0.358 205 F C -0.275 175.412 175.800 -0.189 0.000 1.161 205 F CA 0.251 57.881 58.000 -0.617 0.000 1.185 205 F CB 0.209 38.764 39.000 -0.741 0.000 1.421 205 F HN 0.272 nan 8.300 nan 0.000 0.576 206 E N 2.670 122.649 120.200 -0.370 0.000 2.429 206 E HA 0.174 4.525 4.350 0.002 0.000 0.276 206 E C -1.117 175.337 176.600 -0.243 0.000 0.953 206 E CA -0.956 55.280 56.400 -0.273 0.000 0.787 206 E CB 2.032 31.694 29.700 -0.063 0.000 1.307 206 E HN 0.379 nan 8.360 nan 0.000 0.458 207 Q N 0.771 120.442 119.800 -0.215 0.000 2.844 207 Q HA 0.210 4.551 4.340 0.002 0.000 0.235 207 Q C -0.788 175.180 176.000 -0.052 0.000 1.336 207 Q CA 0.033 55.746 55.803 -0.149 0.000 1.026 207 Q CB 0.067 28.707 28.738 -0.163 0.000 1.513 207 Q HN 0.276 nan 8.270 nan 0.000 0.577 208 T N 2.855 117.406 114.554 -0.005 0.000 2.517 208 T HA -0.015 4.336 4.350 0.002 0.000 0.229 208 T C -0.025 174.703 174.700 0.047 0.000 1.039 208 T CA 0.980 63.106 62.100 0.043 0.000 1.186 208 T CB -0.354 68.544 68.868 0.049 0.000 1.016 208 T HN 0.684 nan 8.240 nan 0.000 0.475 209 D N 1.553 121.996 120.400 0.071 0.000 2.825 209 D HA 0.585 5.226 4.640 0.002 0.000 0.327 209 D C 1.061 177.364 176.300 0.005 0.000 1.277 209 D CA -0.269 53.761 54.000 0.050 0.000 0.950 209 D CB 0.202 41.048 40.800 0.077 0.000 1.438 209 D HN 0.231 nan 8.370 nan 0.000 0.526 210 A N -0.958 121.839 122.820 -0.037 0.000 2.024 210 A HA -0.005 4.316 4.320 0.002 0.000 0.220 210 A C 1.743 179.250 177.584 -0.129 0.000 1.164 210 A CA 2.836 54.812 52.037 -0.101 0.000 0.643 210 A CB -1.116 17.822 19.000 -0.104 0.000 0.806 210 A HN 0.808 nan 8.150 nan 0.000 0.451 211 T N -5.113 109.334 114.554 -0.178 0.000 3.004 211 T HA 0.353 4.703 4.350 0.002 0.000 0.266 211 T C 0.235 174.648 174.700 -0.478 0.000 0.986 211 T CA -0.036 61.863 62.100 -0.335 0.000 0.902 211 T CB -0.121 68.469 68.868 -0.463 0.000 1.118 211 T HN 0.493 nan 8.240 nan 0.000 0.522 212 H N 0.013 119.034 119.070 -0.082 0.000 2.747 212 H HA 0.855 5.411 4.556 0.002 0.000 0.371 212 H C -0.719 174.578 175.328 -0.053 0.000 1.161 212 H CA -0.785 55.208 56.048 -0.092 0.000 1.167 212 H CB 1.931 31.652 29.762 -0.068 0.000 1.732 212 H HN 0.102 nan 8.280 nan 0.000 0.544 213 E N -0.041 120.225 120.200 0.110 0.000 2.407 213 E HA 0.418 4.769 4.350 0.002 0.000 0.279 213 E C -0.143 176.601 176.600 0.241 0.000 1.012 213 E CA -0.449 56.036 56.400 0.142 0.000 0.800 213 E CB 2.429 32.203 29.700 0.124 0.000 1.276 213 E HN 0.653 nan 8.360 nan 0.000 0.452 214 A N 1.454 124.384 122.820 0.183 0.000 1.835 214 A HA 0.005 4.326 4.320 0.002 0.000 0.215 214 A C 0.781 178.478 177.584 0.189 0.000 1.199 214 A CA 1.231 53.396 52.037 0.214 0.000 0.615 214 A CB -0.196 18.879 19.000 0.126 0.000 0.838 214 A HN 0.216 nan 8.150 nan 0.000 0.444 215 V N -0.268 119.643 119.914 -0.005 0.000 2.612 215 V HA 0.625 4.746 4.120 0.002 0.000 0.301 215 V C -0.351 175.819 176.094 0.128 0.000 1.046 215 V CA -0.298 61.857 62.300 -0.242 0.000 0.946 215 V CB 0.710 32.103 31.823 -0.716 0.000 1.003 215 V HN 0.629 nan 8.190 nan 0.000 0.459 216 F N 0.919 120.754 119.950 -0.192 0.000 2.779 216 F HA 0.775 5.302 4.527 0.001 0.000 0.316 216 F C -1.284 174.470 175.800 -0.078 0.000 1.164 216 F CA -1.146 56.859 58.000 0.009 0.000 0.924 216 F CB 1.559 40.553 39.000 -0.009 0.000 1.348 216 F HN 0.412 nan 8.300 nan 0.000 0.467 217 H N 0.448 119.649 119.070 0.218 0.000 2.538 217 H HA 0.617 5.174 4.556 0.002 0.000 0.353 217 H C -1.031 174.378 175.328 0.136 0.000 1.109 217 H CA -0.624 55.467 56.048 0.072 0.000 1.192 217 H CB 1.873 31.644 29.762 0.015 0.000 1.555 217 H HN 0.550 nan 8.280 nan 0.000 0.518 218 Q N 1.375 121.268 119.800 0.156 0.000 2.458 218 Q HA 0.526 4.867 4.340 0.002 0.000 0.282 218 Q C -1.274 174.769 176.000 0.072 0.000 1.106 218 Q CA -1.402 54.483 55.803 0.136 0.000 0.814 218 Q CB 3.510 32.317 28.738 0.114 0.000 1.425 218 Q HN 0.453 nan 8.270 nan 0.000 0.437 219 L N -0.309 120.957 121.223 0.072 0.000 2.438 219 L HA 0.533 4.874 4.340 0.002 0.000 0.270 219 L C -1.302 175.549 176.870 -0.031 0.000 0.972 219 L CA 0.061 54.911 54.840 0.017 0.000 0.831 219 L CB 1.895 43.993 42.059 0.066 0.000 1.273 219 L HN 0.613 nan 8.230 nan 0.000 0.405 220 E N 2.968 123.053 120.200 -0.192 0.000 2.423 220 E HA 0.920 5.271 4.350 0.002 0.000 0.269 220 E C -0.877 175.337 176.600 -0.643 0.000 0.948 220 E CA -1.175 54.993 56.400 -0.387 0.000 0.802 220 E CB 2.444 31.940 29.700 -0.340 0.000 1.339 220 E HN 0.929 nan 8.360 nan 0.000 0.445 221 G N 0.143 108.360 108.800 -0.972 0.000 2.368 221 G HA2 0.489 4.450 3.960 0.002 0.000 0.293 221 G HA3 0.489 4.450 3.960 0.002 0.000 0.293 221 G C -1.719 172.736 174.900 -0.742 0.000 1.467 221 G CA -0.725 43.875 45.100 -0.834 0.000 0.804 221 G HN 0.530 nan 8.290 nan 0.000 0.535 222 L N -2.550 118.409 121.223 -0.440 0.000 2.502 222 L HA 0.996 5.337 4.340 0.002 0.000 0.253 222 L C -1.407 175.170 176.870 -0.487 0.000 1.070 222 L CA -1.340 53.260 54.840 -0.400 0.000 0.871 222 L CB 2.031 43.900 42.059 -0.317 0.000 1.487 222 L HN 0.605 nan 8.230 nan 0.000 0.408 223 V N 1.353 120.806 119.914 -0.769 0.000 2.610 223 V HA 0.592 4.713 4.120 0.002 0.000 0.298 223 V C -0.708 174.958 176.094 -0.714 0.000 1.067 223 V CA -0.362 61.483 62.300 -0.759 0.000 0.894 223 V CB 1.925 33.311 31.823 -0.728 0.000 1.015 223 V HN 0.665 nan 8.190 nan 0.000 0.432 224 V N 1.847 121.368 119.914 -0.656 0.000 2.735 224 V HA 1.110 5.231 4.120 0.002 0.000 0.310 224 V C 0.356 176.200 176.094 -0.417 0.000 1.061 224 V CA -0.160 61.869 62.300 -0.451 0.000 0.913 224 V CB 1.386 33.005 31.823 -0.341 0.000 1.005 224 V HN 1.224 nan 8.190 nan 0.000 0.428 225 G N 1.742 110.394 108.800 -0.246 0.000 2.316 225 G HA2 0.403 4.364 3.960 0.002 0.000 0.296 225 G HA3 0.403 4.364 3.960 0.002 0.000 0.296 225 G C -1.566 173.251 174.900 -0.138 0.000 1.399 225 G CA -0.791 44.191 45.100 -0.196 0.000 0.833 225 G HN 0.885 nan 8.290 nan 0.000 0.565 226 E N -0.353 119.781 120.200 -0.110 0.000 2.344 226 E HA 0.429 4.780 4.350 0.002 0.000 0.270 226 E C 1.350 177.918 176.600 -0.055 0.000 1.021 226 E CA 1.140 57.489 56.400 -0.085 0.000 0.887 226 E CB 0.376 30.034 29.700 -0.071 0.000 0.997 226 E HN 2.027 nan 8.360 nan 0.000 0.429 227 G N 3.876 112.641 108.800 -0.060 0.000 2.179 227 G HA2 -0.268 3.693 3.960 0.002 0.000 0.260 227 G HA3 -0.268 3.693 3.960 0.002 0.000 0.260 227 G C 0.082 174.901 174.900 -0.134 0.000 0.977 227 G CA 0.095 45.161 45.100 -0.057 0.000 0.641 227 G HN 0.485 nan 8.290 nan 0.000 0.533 228 I N 1.816 122.299 120.570 -0.144 0.000 2.648 228 I HA 0.554 4.725 4.170 0.002 0.000 0.284 228 I C 0.848 176.765 176.117 -0.333 0.000 1.153 228 I CA 0.408 61.544 61.300 -0.274 0.000 1.426 228 I CB 1.087 39.071 38.000 -0.025 0.000 1.381 228 I HN 0.596 nan 8.210 nan 0.000 0.571 229 A N 5.542 127.973 122.820 -0.649 0.000 2.485 229 A HA 0.575 4.896 4.320 0.002 0.000 0.292 229 A C 0.769 178.315 177.584 -0.063 0.000 1.147 229 A CA -0.678 51.204 52.037 -0.258 0.000 0.750 229 A CB 1.028 19.892 19.000 -0.227 0.000 1.331 229 A HN 0.732 nan 8.150 nan 0.000 0.419 230 M N 0.687 120.280 119.600 -0.010 0.000 2.149 230 M HA -0.153 4.328 4.480 0.002 0.000 0.261 230 M C 1.990 178.232 176.300 -0.097 0.000 1.064 230 M CA 2.549 57.834 55.300 -0.025 0.000 1.102 230 M CB -0.321 32.262 32.600 -0.029 0.000 1.369 230 M HN 0.952 nan 8.290 nan 0.000 0.408 231 A N -0.512 122.287 122.820 -0.035 0.000 1.958 231 A HA -0.281 4.040 4.320 0.002 0.000 0.221 231 A C 1.710 179.290 177.584 -0.005 0.000 1.178 231 A CA 2.381 54.407 52.037 -0.019 0.000 0.642 231 A CB -1.289 17.753 19.000 0.071 0.000 0.816 231 A HN 0.684 nan 8.150 nan 0.000 0.453 232 H N -1.340 117.639 119.070 -0.153 0.000 2.357 232 H HA -0.030 4.527 4.556 0.002 0.000 0.301 232 H C 1.877 176.885 175.328 -0.534 0.000 1.082 232 H CA 1.496 57.442 56.048 -0.170 0.000 1.342 232 H CB -0.455 29.359 29.762 0.086 0.000 1.389 232 H HN 0.441 nan 8.280 nan 0.000 0.511 233 L N 0.738 121.540 121.223 -0.701 0.000 2.109 233 L HA -0.052 4.289 4.340 0.002 0.000 0.207 233 L C 1.863 178.447 176.870 -0.477 0.000 1.086 233 L CA 1.591 55.835 54.840 -0.994 0.000 0.760 233 L CB -0.230 41.431 42.059 -0.663 0.000 0.910 233 L HN 0.002 nan 8.230 nan 0.000 0.437 234 K N -0.415 119.705 120.400 -0.467 0.000 2.057 234 K HA -0.091 4.230 4.320 0.002 0.000 0.207 234 K C 1.994 178.469 176.600 -0.208 0.000 1.049 234 K CA 1.214 57.202 56.287 -0.497 0.000 0.931 234 K CB -0.706 31.475 32.500 -0.531 0.000 0.714 234 K HN 0.550 nan 8.250 nan 0.000 0.440 235 G N 1.492 110.163 108.800 -0.214 0.000 2.511 235 G HA2 -0.312 3.648 3.960 0.002 0.000 0.216 235 G HA3 -0.312 3.648 3.960 0.002 0.000 0.216 235 G C 1.649 176.507 174.900 -0.070 0.000 1.218 235 G CA 1.347 46.350 45.100 -0.162 0.000 0.788 235 G HN 0.378 nan 8.290 nan 0.000 0.560 236 A N 1.046 123.794 122.820 -0.119 0.000 1.849 236 A HA -0.064 4.257 4.320 0.002 0.000 0.217 236 A C 2.326 179.826 177.584 -0.140 0.000 1.202 236 A CA 1.868 53.847 52.037 -0.097 0.000 0.629 236 A CB -0.551 18.415 19.000 -0.058 0.000 0.834 236 A HN 0.275 nan 8.150 nan 0.000 0.447 237 I N -1.102 119.351 120.570 -0.195 0.000 2.479 237 I HA -0.260 3.911 4.170 0.002 0.000 0.258 237 I C 2.234 178.322 176.117 -0.050 0.000 1.165 237 I CA 1.581 62.733 61.300 -0.247 0.000 1.422 237 I CB -1.692 36.146 38.000 -0.271 0.000 1.087 237 I HN 0.640 nan 8.210 nan 0.000 0.441 238 Y N 2.065 122.322 120.300 -0.071 0.000 2.153 238 Y HA -0.153 4.398 4.550 0.002 0.000 0.289 238 Y C 2.504 178.348 175.900 -0.093 0.000 1.127 238 Y CA 1.474 59.564 58.100 -0.017 0.000 1.131 238 Y CB -0.101 38.362 38.460 0.005 0.000 0.995 238 Y HN 0.003 nan 8.280 nan 0.000 0.505 239 E N 0.808 121.061 120.200 0.088 0.000 2.219 239 E HA -0.234 4.117 4.350 0.002 0.000 0.198 239 E C 2.201 178.613 176.600 -0.313 0.000 0.998 239 E CA 1.100 57.444 56.400 -0.094 0.000 0.818 239 E CB -0.427 29.234 29.700 -0.064 0.000 0.741 239 E HN 0.590 nan 8.360 nan 0.000 0.477 240 L N -0.353 120.650 121.223 -0.367 0.000 2.179 240 L HA -0.042 4.299 4.340 0.002 0.000 0.208 240 L C 2.070 178.693 176.870 -0.411 0.000 1.096 240 L CA 1.113 55.657 54.840 -0.493 0.000 0.779 240 L CB -0.235 41.548 42.059 -0.460 0.000 0.922 240 L HN 0.025 nan 8.230 nan 0.000 0.443 241 A N -0.771 121.860 122.820 -0.315 0.000 1.929 241 A HA -0.166 4.155 4.320 0.002 0.000 0.216 241 A C 2.097 179.505 177.584 -0.294 0.000 1.176 241 A CA 0.815 52.704 52.037 -0.247 0.000 0.628 241 A CB -0.284 18.664 19.000 -0.087 0.000 0.816 241 A HN 0.459 nan 8.150 nan 0.000 0.444 242 Q N -0.344 119.222 119.800 -0.390 0.000 1.993 242 Q HA -0.122 4.219 4.340 0.002 0.000 0.202 242 Q C 2.314 178.167 176.000 -0.245 0.000 0.984 242 Q CA 1.749 57.360 55.803 -0.319 0.000 0.837 242 Q CB -0.699 27.812 28.738 -0.378 0.000 0.902 242 Q HN 0.612 nan 8.270 nan 0.000 0.423 243 A N -0.125 122.524 122.820 -0.284 0.000 2.248 243 A HA -0.064 4.256 4.320 0.002 0.000 0.210 243 A C 1.817 179.220 177.584 -0.302 0.000 1.174 243 A CA 0.703 52.585 52.037 -0.257 0.000 0.750 243 A CB -0.138 18.699 19.000 -0.272 0.000 0.780 243 A HN 0.250 nan 8.150 nan 0.000 0.478 244 L N -3.150 117.804 121.223 -0.449 0.000 2.547 244 L HA 0.416 4.757 4.340 0.002 0.000 0.218 244 L C 0.794 177.305 176.870 -0.597 0.000 1.048 244 L CA 1.338 55.770 54.840 -0.678 0.000 0.859 244 L CB 0.133 41.496 42.059 -1.160 0.000 1.128 244 L HN 0.376 nan 8.230 nan 0.000 0.483 245 F N -0.304 119.582 119.950 -0.107 0.000 2.764 245 F HA 0.565 5.093 4.527 0.001 0.000 0.310 245 F C 1.143 176.927 175.800 -0.026 0.000 1.124 245 F CA -0.236 57.741 58.000 -0.038 0.000 1.252 245 F CB 0.070 39.038 39.000 -0.055 0.000 1.010 245 F HN 0.061 nan 8.300 nan 0.000 0.518 246 G N 2.391 111.226 108.800 0.058 0.000 2.880 246 G HA2 -0.230 3.731 3.960 0.002 0.000 0.617 246 G HA3 -0.230 3.731 3.960 0.002 0.000 0.617 246 G C -1.746 173.157 174.900 0.004 0.000 1.493 246 G CA -0.776 44.336 45.100 0.020 0.000 0.916 246 G HN 0.131 nan 8.290 nan 0.000 0.553 247 P HA -0.046 nan 4.420 nan 0.000 0.235 247 P C 0.198 177.521 177.300 0.038 0.000 1.166 247 P CA 1.788 64.891 63.100 0.005 0.000 0.760 247 P CB -0.090 31.618 31.700 0.013 0.000 0.815 248 D N -1.822 118.609 120.400 0.052 0.000 2.673 248 D HA 0.096 4.737 4.640 0.002 0.000 0.278 248 D C -0.087 176.307 176.300 0.157 0.000 1.393 248 D CA -0.096 53.963 54.000 0.099 0.000 0.805 248 D CB 0.274 41.123 40.800 0.080 0.000 1.110 248 D HN -0.090 nan 8.370 nan 0.000 0.476 249 S N 0.379 116.145 115.700 0.110 0.000 2.541 249 S HA 0.565 5.036 4.470 0.002 0.000 0.283 249 S C -0.333 174.356 174.600 0.149 0.000 1.196 249 S CA -0.518 57.764 58.200 0.136 0.000 1.062 249 S CB 0.829 64.085 63.200 0.093 0.000 1.009 249 S HN -0.032 nan 8.310 nan 0.000 0.502 250 K N 1.499 122.031 120.400 0.219 0.000 2.340 250 K HA 0.703 5.024 4.320 0.002 0.000 0.244 250 K C -0.998 175.788 176.600 0.310 0.000 0.973 250 K CA -0.969 55.468 56.287 0.249 0.000 0.828 250 K CB 1.843 34.486 32.500 0.238 0.000 1.226 250 K HN 0.467 nan 8.250 nan 0.000 0.437 251 V N -1.580 118.617 119.914 0.472 0.000 2.769 251 V HA 0.676 4.797 4.120 0.002 0.000 0.312 251 V C -0.814 175.650 176.094 0.617 0.000 1.061 251 V CA -0.940 61.686 62.300 0.544 0.000 0.931 251 V CB 1.767 33.882 31.823 0.486 0.000 1.010 251 V HN 0.791 nan 8.190 nan 0.000 0.433 252 R N 2.453 123.224 120.500 0.451 0.000 2.621 252 R HA 0.691 5.032 4.340 0.002 0.000 0.292 252 R C -2.169 174.131 176.300 -0.001 0.000 0.969 252 R CA -0.590 55.615 56.100 0.177 0.000 0.887 252 R CB 1.922 32.043 30.300 -0.298 0.000 1.180 252 R HN 0.743 nan 8.270 nan 0.000 0.450 253 F N 2.307 122.319 119.950 0.103 0.000 2.493 253 F HA 0.427 4.955 4.527 0.002 0.000 0.329 253 F C -0.145 175.691 175.800 0.060 0.000 1.126 253 F CA -0.342 57.731 58.000 0.122 0.000 0.937 253 F CB 2.341 41.417 39.000 0.126 0.000 1.146 253 F HN 0.344 nan 8.300 nan 0.000 0.442 254 Q N 4.463 124.364 119.800 0.170 0.000 2.359 254 Q HA 0.414 4.755 4.340 0.002 0.000 0.274 254 Q C -2.630 173.438 176.000 0.113 0.000 1.074 254 Q CA -2.372 53.488 55.803 0.095 0.000 0.810 254 Q CB 3.004 31.745 28.738 0.006 0.000 1.342 254 Q HN 0.234 nan 8.270 nan 0.000 0.427 255 P HA 0.175 nan 4.420 nan 0.000 0.272 255 P C -1.001 176.320 177.300 0.034 0.000 1.223 255 P CA -0.130 63.024 63.100 0.090 0.000 0.784 255 P CB 1.004 32.750 31.700 0.077 0.000 0.923 256 V N 2.055 121.976 119.914 0.012 0.000 3.258 256 V HA 0.376 4.497 4.120 0.002 0.000 0.299 256 V C -1.772 174.252 176.094 -0.117 0.000 1.376 256 V CA -0.902 61.337 62.300 -0.103 0.000 1.063 256 V CB 2.237 33.918 31.823 -0.238 0.000 1.103 256 V HN 0.467 nan 8.190 nan 0.000 0.451 257 Y N 2.883 122.989 120.300 -0.324 0.000 2.320 257 Y HA 0.762 5.313 4.550 0.002 0.000 0.334 257 Y C -1.155 174.514 175.900 -0.385 0.000 1.055 257 Y CA -1.228 56.732 58.100 -0.233 0.000 1.143 257 Y CB 1.254 39.636 38.460 -0.131 0.000 1.193 257 Y HN 0.482 nan 8.280 nan 0.000 0.477 258 F N 7.643 127.072 119.950 -0.869 0.000 2.588 258 F HA 0.287 4.815 4.527 0.002 0.000 0.314 258 F C -1.700 173.511 175.800 -0.982 0.000 1.134 258 F CA -1.981 55.523 58.000 -0.825 0.000 0.961 258 F CB 2.395 41.229 39.000 -0.278 0.000 1.239 258 F HN 0.372 nan 8.300 nan 0.000 0.448 259 P HA -0.186 nan 4.420 nan 0.000 0.218 259 P C 1.110 178.408 177.300 -0.003 0.000 1.149 259 P CA 1.636 64.573 63.100 -0.271 0.000 0.817 259 P CB -0.132 31.497 31.700 -0.118 0.000 0.785 260 F N 0.104 120.140 119.950 0.144 0.000 2.797 260 F HA 0.257 4.785 4.527 0.002 0.000 0.302 260 F C 0.904 176.786 175.800 0.136 0.000 1.130 260 F CA -1.174 56.881 58.000 0.091 0.000 1.387 260 F CB -1.487 37.487 39.000 -0.043 0.000 1.107 260 F HN -0.237 nan 8.300 nan 0.000 0.577 261 V N -2.069 118.105 119.914 0.435 0.000 2.841 261 V HA 0.789 4.910 4.120 0.002 0.000 0.310 261 V C -0.961 175.214 176.094 0.134 0.000 1.090 261 V CA -0.762 61.727 62.300 0.315 0.000 0.930 261 V CB 2.443 34.517 31.823 0.419 0.000 1.014 261 V HN 0.047 nan 8.190 nan 0.000 0.425 262 E N 3.392 123.615 120.200 0.038 0.000 2.367 262 E HA 0.513 4.864 4.350 0.002 0.000 0.292 262 E C -2.981 173.639 176.600 0.033 0.000 0.900 262 E CA -1.101 55.277 56.400 -0.036 0.000 0.807 262 E CB 2.689 32.207 29.700 -0.303 0.000 1.337 262 E HN 0.731 nan 8.360 nan 0.000 0.394 263 P HA 0.427 nan 4.420 nan 0.000 0.275 263 P C -0.332 177.073 177.300 0.176 0.000 1.266 263 P CA -0.328 62.838 63.100 0.110 0.000 0.793 263 P CB 0.861 32.624 31.700 0.106 0.000 1.074 264 G N -1.245 107.669 108.800 0.190 0.000 2.569 264 G HA2 0.730 4.691 3.960 0.002 0.000 0.300 264 G HA3 0.730 4.691 3.960 0.002 0.000 0.300 264 G C -1.758 173.294 174.900 0.254 0.000 1.269 264 G CA -0.536 44.725 45.100 0.268 0.000 0.959 264 G HN 0.625 nan 8.290 nan 0.000 0.478 265 A N 0.108 123.133 122.820 0.342 0.000 2.564 265 A HA 0.810 5.131 4.320 0.002 0.000 0.291 265 A C -1.295 176.480 177.584 0.318 0.000 1.102 265 A CA -0.677 51.549 52.037 0.316 0.000 0.660 265 A CB 1.564 20.840 19.000 0.459 0.000 1.283 265 A HN 1.202 nan 8.150 nan 0.000 0.430 266 Q N 0.375 120.283 119.800 0.180 0.000 2.310 266 Q HA 0.691 5.032 4.340 0.002 0.000 0.270 266 Q C -1.120 174.843 176.000 -0.063 0.000 1.025 266 Q CA -0.617 55.226 55.803 0.067 0.000 0.772 266 Q CB 1.149 29.870 28.738 -0.028 0.000 1.253 266 Q HN 0.872 nan 8.270 nan 0.000 0.450 267 F N 0.633 120.458 119.950 -0.209 0.000 2.375 267 F HA 0.896 5.424 4.527 0.001 0.000 0.333 267 F C -0.410 175.306 175.800 -0.141 0.000 1.104 267 F CA -1.011 56.708 58.000 -0.468 0.000 1.149 267 F CB 1.043 39.631 39.000 -0.686 0.000 1.190 267 F HN 0.637 nan 8.300 nan 0.000 0.533 268 A N 2.466 125.345 122.820 0.099 0.000 2.386 268 A HA 0.770 5.091 4.320 0.002 0.000 0.311 268 A C -0.978 176.978 177.584 0.620 0.000 1.068 268 A CA -0.612 51.594 52.037 0.282 0.000 0.743 268 A CB 1.588 20.706 19.000 0.197 0.000 1.258 268 A HN 1.442 nan 8.150 nan 0.000 0.429 269 V N -0.637 119.621 119.914 0.574 0.000 2.540 269 V HA 0.608 4.729 4.120 0.002 0.000 0.302 269 V C -0.227 175.880 176.094 0.021 0.000 1.035 269 V CA -0.927 61.612 62.300 0.398 0.000 0.873 269 V CB 1.320 33.353 31.823 0.350 0.000 0.992 269 V HN 1.021 nan 8.190 nan 0.000 0.428 270 W N 6.200 126.971 121.300 -0.881 0.000 2.251 270 W HA 0.300 4.961 4.660 0.002 0.000 0.327 270 W C -1.049 175.201 176.519 -0.447 0.000 1.361 270 W CA -0.462 56.151 57.345 -1.220 0.000 1.234 270 W CB 1.092 29.874 29.460 -1.131 0.000 1.212 270 W HN 0.897 nan 8.180 nan 0.000 0.557 271 W N 11.773 132.424 121.300 -1.080 0.000 2.309 271 W HA 0.238 4.899 4.660 0.001 0.000 0.332 271 W C -1.516 174.134 176.519 -1.448 0.000 0.962 271 W CA -3.315 53.348 57.345 -1.138 0.000 1.497 271 W CB -0.069 28.794 29.460 -0.995 0.000 1.308 271 W HN 0.300 nan 8.180 nan 0.000 0.384 272 P HA -0.370 nan 4.420 nan 0.000 0.211 272 P C 0.805 177.585 177.300 -0.866 0.000 1.038 272 P CA 3.278 65.822 63.100 -0.927 0.000 0.988 272 P CB 0.083 31.580 31.700 -0.339 0.000 0.758 273 E N -0.622 119.138 120.200 -0.735 0.000 2.418 273 E HA 0.032 4.383 4.350 0.002 0.000 0.197 273 E C 2.201 178.183 176.600 -1.028 0.000 1.026 273 E CA 1.302 57.276 56.400 -0.710 0.000 0.862 273 E CB -1.622 27.790 29.700 -0.480 0.000 0.799 273 E HN 0.390 nan 8.360 nan 0.000 0.518 274 G N 0.326 108.122 108.800 -1.673 0.000 2.572 274 G HA2 0.115 4.076 3.960 0.002 0.000 0.216 274 G HA3 0.115 4.076 3.960 0.002 0.000 0.216 274 G C 1.409 175.838 174.900 -0.786 0.000 1.133 274 G CA 0.165 44.273 45.100 -1.653 0.000 0.791 274 G HN 0.591 nan 8.290 nan 0.000 0.538 275 G N -0.334 107.976 108.800 -0.818 0.000 2.322 275 G HA2 -0.341 3.620 3.960 0.002 0.000 0.264 275 G HA3 -0.341 3.620 3.960 0.002 0.000 0.264 275 G C 0.632 175.446 174.900 -0.144 0.000 0.992 275 G CA 1.218 46.040 45.100 -0.463 0.000 0.624 275 G HN 0.674 nan 8.290 nan 0.000 0.543 276 K N -1.407 118.903 120.400 -0.151 0.000 2.168 276 K HA 0.557 4.877 4.320 0.002 0.000 0.239 276 K C -0.859 175.935 176.600 0.324 0.000 0.999 276 K CA -0.929 55.480 56.287 0.204 0.000 0.900 276 K CB 1.043 33.636 32.500 0.155 0.000 1.111 276 K HN 0.140 nan 8.250 nan 0.000 0.452 277 W N 2.465 123.987 121.300 0.370 0.000 2.289 277 W HA 0.242 4.903 4.660 0.002 0.000 0.342 277 W C -0.850 175.775 176.519 0.176 0.000 0.958 277 W CA -0.691 56.870 57.345 0.360 0.000 1.492 277 W CB 0.391 30.008 29.460 0.261 0.000 1.336 277 W HN 0.209 nan 8.180 nan 0.000 0.371 278 L N 2.660 124.062 121.223 0.299 0.000 2.499 278 L HA -0.092 4.249 4.340 0.002 0.000 0.281 278 L C 1.549 178.535 176.870 0.193 0.000 1.234 278 L CA 0.710 55.640 54.840 0.150 0.000 0.839 278 L CB 0.417 42.452 42.059 -0.039 0.000 1.104 278 L HN 0.422 nan 8.230 nan 0.000 0.500 279 E N 1.380 121.629 120.200 0.080 0.000 2.033 279 E HA 0.087 4.438 4.350 0.002 0.000 0.194 279 E C 1.061 177.614 176.600 -0.079 0.000 0.960 279 E CA 1.082 57.490 56.400 0.013 0.000 0.842 279 E CB 0.084 29.764 29.700 -0.033 0.000 0.816 279 E HN 0.424 nan 8.360 nan 0.000 0.468 280 L N -3.108 118.052 121.223 -0.106 0.000 3.046 280 L HA -0.152 4.189 4.340 0.002 0.000 0.428 280 L C 0.907 177.601 176.870 -0.293 0.000 3.389 280 L CA 1.934 56.688 54.840 -0.144 0.000 2.254 280 L CB -1.746 40.318 42.059 0.008 0.000 2.715 280 L HN 0.447 nan 8.230 nan 0.000 0.833 281 G N -2.680 105.626 108.800 -0.824 0.000 2.753 281 G HA2 0.735 4.696 3.960 0.002 0.000 0.303 281 G HA3 0.735 4.696 3.960 0.002 0.000 0.303 281 G C -0.791 173.730 174.900 -0.631 0.000 1.242 281 G CA 0.211 44.904 45.100 -0.677 0.000 0.810 281 G HN 1.058 nan 8.290 nan 0.000 0.515 282 G N -1.408 107.366 108.800 -0.043 0.000 2.766 282 G HA2 0.848 4.809 3.960 0.002 0.000 0.297 282 G HA3 0.848 4.809 3.960 0.002 0.000 0.297 282 G C -0.784 174.485 174.900 0.615 0.000 1.431 282 G CA 0.741 46.084 45.100 0.407 0.000 1.042 282 G HN 1.752 nan 8.290 nan 0.000 0.542 283 A N 0.017 123.283 122.820 0.744 0.000 2.533 283 A HA 1.115 5.436 4.320 0.002 0.000 0.293 283 A C -0.006 177.933 177.584 0.591 0.000 1.228 283 A CA -0.157 52.259 52.037 0.632 0.000 0.689 283 A CB 1.611 21.043 19.000 0.719 0.000 1.303 283 A HN 2.525 nan 8.150 nan 0.000 0.444 284 G N -1.091 108.002 108.800 0.487 0.000 2.325 284 G HA2 0.531 4.492 3.960 0.002 0.000 0.297 284 G HA3 0.531 4.492 3.960 0.002 0.000 0.297 284 G C -1.160 173.953 174.900 0.355 0.000 1.448 284 G CA -0.864 44.486 45.100 0.417 0.000 0.838 284 G HN 0.598 nan 8.290 nan 0.000 0.579 285 M N 1.387 121.162 119.600 0.292 0.000 2.227 285 M HA 0.230 4.711 4.480 0.002 0.000 0.349 285 M C 0.922 177.346 176.300 0.206 0.000 1.443 285 M CA -0.298 55.155 55.300 0.255 0.000 1.110 285 M CB 0.788 33.505 32.600 0.194 0.000 1.773 285 M HN 0.305 nan 8.290 nan 0.000 0.463 286 V N 4.153 124.166 119.914 0.165 0.000 2.901 286 V HA -0.114 4.007 4.120 0.002 0.000 0.307 286 V C 0.648 176.802 176.094 0.100 0.000 1.084 286 V CA 0.204 62.543 62.300 0.065 0.000 1.184 286 V CB -0.078 31.669 31.823 -0.128 0.000 0.941 286 V HN 0.714 nan 8.190 nan 0.000 0.493 287 H N 6.362 125.419 119.070 -0.022 0.000 2.610 287 H HA 0.167 4.724 4.556 0.002 0.000 0.336 287 H C -1.566 173.741 175.328 -0.035 0.000 1.087 287 H CA -1.595 54.469 56.048 0.027 0.000 1.405 287 H CB 1.571 31.366 29.762 0.055 0.000 1.460 287 H HN 0.425 nan 8.280 nan 0.000 0.538 288 P HA -0.224 nan 4.420 nan 0.000 0.216 288 P C 0.811 178.267 177.300 0.260 0.000 1.150 288 P CA 1.642 65.004 63.100 0.437 0.000 0.843 288 P CB 0.247 32.179 31.700 0.386 0.000 0.787 289 K N -0.848 119.598 120.400 0.076 0.000 2.362 289 K HA -0.001 4.320 4.320 0.002 0.000 0.200 289 K C 1.659 178.212 176.600 -0.078 0.000 1.046 289 K CA 0.959 57.206 56.287 -0.066 0.000 0.952 289 K CB -0.536 31.806 32.500 -0.263 0.000 0.753 289 K HN 0.170 nan 8.250 nan 0.000 0.466 290 V N 0.218 120.040 119.914 -0.153 0.000 2.951 290 V HA -0.073 4.048 4.120 0.002 0.000 0.255 290 V C 1.659 177.600 176.094 -0.256 0.000 1.088 290 V CA 1.117 63.272 62.300 -0.242 0.000 1.109 290 V CB -0.570 31.052 31.823 -0.334 0.000 0.724 290 V HN 0.153 nan 8.190 nan 0.000 0.471 291 F N -0.052 119.896 119.950 -0.005 0.000 2.387 291 F HA -0.028 4.500 4.527 0.002 0.000 0.294 291 F C 2.547 178.364 175.800 0.028 0.000 1.093 291 F CA 0.696 58.688 58.000 -0.014 0.000 1.420 291 F CB 0.058 39.101 39.000 0.073 0.000 1.086 291 F HN 0.088 nan 8.300 nan 0.000 0.531 292 Q N 0.364 120.292 119.800 0.213 0.000 2.049 292 Q HA -0.130 4.211 4.340 0.002 0.000 0.198 292 Q C 2.527 178.610 176.000 0.137 0.000 0.971 292 Q CA 1.333 57.235 55.803 0.164 0.000 0.833 292 Q CB -0.367 28.448 28.738 0.129 0.000 0.896 292 Q HN 0.402 nan 8.270 nan 0.000 0.434 293 A N 0.804 123.681 122.820 0.095 0.000 1.978 293 A HA -0.163 4.157 4.320 0.002 0.000 0.220 293 A C 2.326 179.998 177.584 0.147 0.000 1.170 293 A CA 1.726 53.833 52.037 0.117 0.000 0.636 293 A CB -0.880 18.146 19.000 0.043 0.000 0.810 293 A HN 0.337 nan 8.150 nan 0.000 0.448 294 V N -2.272 117.687 119.914 0.076 0.000 2.453 294 V HA -0.147 3.974 4.120 0.002 0.000 0.247 294 V C 1.770 177.976 176.094 0.187 0.000 1.048 294 V CA 2.208 64.549 62.300 0.069 0.000 1.049 294 V CB -0.816 30.917 31.823 -0.150 0.000 0.672 294 V HN 0.344 nan 8.190 nan 0.000 0.457 295 D N 1.249 121.766 120.400 0.196 0.000 2.123 295 D HA 0.040 4.681 4.640 0.002 0.000 0.200 295 D C 2.357 178.773 176.300 0.194 0.000 0.976 295 D CA 1.800 55.933 54.000 0.221 0.000 0.831 295 D CB -0.325 40.607 40.800 0.220 0.000 0.974 295 D HN 0.531 nan 8.370 nan 0.000 0.469 296 A N 0.151 123.085 122.820 0.191 0.000 1.892 296 A HA -0.252 4.069 4.320 0.002 0.000 0.218 296 A C 2.219 179.921 177.584 0.196 0.000 1.188 296 A CA 1.418 53.557 52.037 0.171 0.000 0.631 296 A CB -1.138 17.966 19.000 0.174 0.000 0.822 296 A HN 0.367 nan 8.150 nan 0.000 0.447 297 Y N 0.160 120.540 120.300 0.134 0.000 2.200 297 Y HA -0.160 4.391 4.550 0.002 0.000 0.290 297 Y C 2.647 178.611 175.900 0.107 0.000 1.137 297 Y CA 1.797 59.982 58.100 0.141 0.000 1.163 297 Y CB -0.102 38.503 38.460 0.242 0.000 0.988 297 Y HN 0.237 nan 8.280 nan 0.000 0.518 298 R N 0.171 120.828 120.500 0.261 0.000 2.083 298 R HA -0.207 4.134 4.340 0.002 0.000 0.237 298 R C 2.111 178.433 176.300 0.037 0.000 1.137 298 R CA 1.984 58.174 56.100 0.150 0.000 0.951 298 R CB -0.457 29.960 30.300 0.195 0.000 0.851 298 R HN 0.460 nan 8.270 nan 0.000 0.434 299 E N 0.323 120.554 120.200 0.051 0.000 2.118 299 E HA -0.171 4.180 4.350 0.002 0.000 0.195 299 E C 2.100 178.673 176.600 -0.044 0.000 0.992 299 E CA 0.918 57.326 56.400 0.014 0.000 0.804 299 E CB 0.006 29.727 29.700 0.035 0.000 0.741 299 E HN 0.236 nan 8.360 nan 0.000 0.458 300 R N 0.062 120.505 120.500 -0.096 0.000 2.127 300 R HA -0.130 4.211 4.340 0.002 0.000 0.238 300 R C 1.500 177.683 176.300 -0.195 0.000 1.134 300 R CA 0.918 56.914 56.100 -0.173 0.000 0.975 300 R CB -0.133 29.982 30.300 -0.308 0.000 0.865 300 R HN 0.177 nan 8.270 nan 0.000 0.447 301 L N -0.375 120.726 121.223 -0.204 0.000 2.728 301 L HA 0.293 4.634 4.340 0.002 0.000 0.235 301 L C 0.846 177.674 176.870 -0.071 0.000 1.197 301 L CA -0.038 54.712 54.840 -0.150 0.000 0.992 301 L CB 0.546 42.510 42.059 -0.159 0.000 1.263 301 L HN 0.217 nan 8.230 nan 0.000 0.484 302 G N 1.150 109.918 108.800 -0.053 0.000 2.341 302 G HA2 -0.292 3.669 3.960 0.002 0.000 0.292 302 G HA3 -0.292 3.669 3.960 0.002 0.000 0.292 302 G C -0.005 174.890 174.900 -0.008 0.000 1.021 302 G CA 0.162 45.246 45.100 -0.025 0.000 0.905 302 G HN 0.327 nan 8.290 nan 0.000 0.508 303 L N 1.644 122.870 121.223 0.005 0.000 2.295 303 L HA 0.332 4.673 4.340 0.002 0.000 0.281 303 L C -1.504 175.395 176.870 0.048 0.000 1.018 303 L CA -2.205 52.652 54.840 0.029 0.000 0.841 303 L CB 1.656 43.742 42.059 0.045 0.000 1.218 303 L HN -0.004 nan 8.230 nan 0.000 0.424 304 P HA -0.047 nan 4.420 nan 0.000 0.265 304 P C -2.530 174.810 177.300 0.067 0.000 1.167 304 P CA -0.665 62.460 63.100 0.041 0.000 0.760 304 P CB -0.448 31.266 31.700 0.024 0.000 0.783 305 P HA 0.088 nan 4.420 nan 0.000 0.271 305 P C -0.012 177.329 177.300 0.068 0.000 1.216 305 P CA 0.017 63.186 63.100 0.115 0.000 0.776 305 P CB 0.715 32.478 31.700 0.105 0.000 0.881 306 A N 2.342 125.217 122.820 0.092 0.000 2.211 306 A HA 0.138 4.459 4.320 0.002 0.000 0.208 306 A C 0.312 177.607 177.584 -0.481 0.000 1.250 306 A CA 0.247 52.153 52.037 -0.218 0.000 0.935 306 A CB -0.229 18.542 19.000 -0.380 0.000 0.982 306 A HN 0.480 nan 8.150 nan 0.000 0.490 307 Y N 0.362 120.657 120.300 -0.008 0.000 2.839 307 Y HA 0.377 4.928 4.550 0.002 0.000 0.361 307 Y C 1.646 177.430 175.900 -0.194 0.000 1.008 307 Y CA -0.997 57.016 58.100 -0.145 0.000 1.534 307 Y CB -0.042 38.340 38.460 -0.131 0.000 1.395 307 Y HN 0.094 nan 8.280 nan 0.000 0.534 308 R N 0.470 120.936 120.500 -0.056 0.000 2.051 308 R HA 0.064 4.405 4.340 0.002 0.000 0.225 308 R C 1.871 178.118 176.300 -0.088 0.000 1.155 308 R CA 1.260 57.335 56.100 -0.042 0.000 0.945 308 R CB -0.808 29.477 30.300 -0.026 0.000 0.840 308 R HN 0.528 nan 8.270 nan 0.000 0.432 309 G N 0.605 109.339 108.800 -0.109 0.000 3.448 309 G HA2 0.213 4.174 3.960 0.002 0.000 0.261 309 G HA3 0.213 4.174 3.960 0.002 0.000 0.261 309 G C -0.072 174.740 174.900 -0.147 0.000 1.173 309 G CA -0.243 44.793 45.100 -0.106 0.000 0.835 309 G HN -0.021 nan 8.290 nan 0.000 0.534 310 V N 1.202 120.975 119.914 -0.236 0.000 2.567 310 V HA 0.483 4.604 4.120 0.002 0.000 0.289 310 V C 0.396 176.303 176.094 -0.311 0.000 1.049 310 V CA -0.095 62.035 62.300 -0.284 0.000 0.969 310 V CB 1.684 33.299 31.823 -0.347 0.000 0.995 310 V HN 0.261 nan 8.190 nan 0.000 0.471 311 T N 2.407 116.863 114.554 -0.163 0.000 2.950 311 T HA 0.860 5.211 4.350 0.002 0.000 0.288 311 T C -0.014 174.701 174.700 0.024 0.000 1.035 311 T CA -0.478 61.602 62.100 -0.035 0.000 1.028 311 T CB 1.864 70.715 68.868 -0.028 0.000 1.109 311 T HN 1.135 nan 8.240 nan 0.000 0.514 312 G N 1.115 109.997 108.800 0.136 0.000 2.476 312 G HA2 0.492 4.453 3.960 0.002 0.000 0.309 312 G HA3 0.492 4.453 3.960 0.002 0.000 0.309 312 G C -1.379 173.562 174.900 0.068 0.000 1.575 312 G CA -1.009 44.120 45.100 0.049 0.000 0.913 312 G HN 0.686 nan 8.290 nan 0.000 0.623 313 F N 0.851 120.859 119.950 0.097 0.000 2.497 313 F HA 0.963 5.491 4.527 0.001 0.000 0.331 313 F C 0.042 175.900 175.800 0.096 0.000 1.060 313 F CA -1.496 56.578 58.000 0.124 0.000 0.989 313 F CB 2.022 41.123 39.000 0.169 0.000 1.245 313 F HN 0.956 nan 8.300 nan 0.000 0.486 314 A N 2.029 125.042 122.820 0.322 0.000 2.549 314 A HA 0.812 5.133 4.320 0.002 0.000 0.297 314 A C -1.687 176.057 177.584 0.267 0.000 1.061 314 A CA -0.660 51.429 52.037 0.086 0.000 0.690 314 A CB 1.102 20.001 19.000 -0.168 0.000 1.287 314 A HN 1.142 nan 8.150 nan 0.000 0.402 315 F N -0.625 119.433 119.950 0.180 0.000 2.650 315 F HA 0.969 5.496 4.527 0.001 0.000 0.320 315 F C 0.140 176.014 175.800 0.123 0.000 1.091 315 F CA -0.912 57.223 58.000 0.226 0.000 0.962 315 F CB 1.619 40.761 39.000 0.237 0.000 1.363 315 F HN 1.049 nan 8.300 nan 0.000 0.482 316 G N 1.492 110.545 108.800 0.421 0.000 2.761 316 G HA2 0.587 4.548 3.960 0.002 0.000 0.296 316 G HA3 0.587 4.548 3.960 0.002 0.000 0.296 316 G C -2.168 172.931 174.900 0.332 0.000 1.416 316 G CA -0.905 44.323 45.100 0.215 0.000 1.105 316 G HN 1.285 nan 8.290 nan 0.000 0.565 317 L N 0.786 122.186 121.223 0.295 0.000 2.464 317 L HA 0.906 5.247 4.340 0.002 0.000 0.266 317 L C 0.169 177.140 176.870 0.169 0.000 0.965 317 L CA -1.185 53.797 54.840 0.237 0.000 0.833 317 L CB 2.154 44.423 42.059 0.350 0.000 1.296 317 L HN 0.698 nan 8.230 nan 0.000 0.405 318 G N 1.925 110.795 108.800 0.116 0.000 2.356 318 G HA2 0.366 4.327 3.960 0.002 0.000 0.273 318 G HA3 0.366 4.327 3.960 0.002 0.000 0.273 318 G C 0.753 175.688 174.900 0.058 0.000 1.213 318 G CA -0.292 44.871 45.100 0.105 0.000 0.955 318 G HN 0.568 nan 8.290 nan 0.000 0.454 319 V N 2.867 122.829 119.914 0.081 0.000 2.255 319 V HA -0.203 3.918 4.120 0.002 0.000 0.247 319 V C 2.769 178.833 176.094 -0.050 0.000 1.051 319 V CA 2.368 64.684 62.300 0.027 0.000 1.018 319 V CB -0.575 31.275 31.823 0.045 0.000 0.641 319 V HN 0.793 nan 8.190 nan 0.000 0.445 320 E N -0.425 119.723 120.200 -0.086 0.000 2.271 320 E HA -0.307 4.044 4.350 0.002 0.000 0.209 320 E C 2.240 178.754 176.600 -0.144 0.000 1.046 320 E CA 2.029 58.296 56.400 -0.222 0.000 0.840 320 E CB -0.265 29.284 29.700 -0.252 0.000 0.738 320 E HN 0.501 nan 8.360 nan 0.000 0.470 321 R N -0.448 119.988 120.500 -0.107 0.000 2.052 321 R HA -0.002 4.339 4.340 0.002 0.000 0.226 321 R C 2.345 178.608 176.300 -0.062 0.000 1.145 321 R CA 0.995 57.045 56.100 -0.084 0.000 0.952 321 R CB -0.284 29.962 30.300 -0.089 0.000 0.847 321 R HN 0.187 nan 8.270 nan 0.000 0.431 322 L N 0.833 122.013 121.223 -0.073 0.000 2.081 322 L HA -0.175 4.166 4.340 0.002 0.000 0.212 322 L C 2.633 179.403 176.870 -0.166 0.000 1.080 322 L CA 1.444 56.224 54.840 -0.100 0.000 0.754 322 L CB -0.583 41.420 42.059 -0.093 0.000 0.893 322 L HN 0.358 nan 8.230 nan 0.000 0.433 323 A N -0.918 121.803 122.820 -0.166 0.000 2.125 323 A HA -0.158 4.163 4.320 0.002 0.000 0.219 323 A C 2.245 179.803 177.584 -0.043 0.000 1.156 323 A CA 1.531 53.421 52.037 -0.244 0.000 0.671 323 A CB -0.351 18.636 19.000 -0.022 0.000 0.794 323 A HN 0.425 nan 8.150 nan 0.000 0.459 324 M N -1.269 118.360 119.600 0.048 0.000 2.545 324 M HA 0.137 4.618 4.480 0.002 0.000 0.264 324 M C 1.559 177.909 176.300 0.083 0.000 1.155 324 M CA 0.386 55.750 55.300 0.106 0.000 1.162 324 M CB 0.045 32.713 32.600 0.113 0.000 1.330 324 M HN 0.241 nan 8.290 nan 0.000 0.479 325 L N -0.026 121.202 121.223 0.009 0.000 2.072 325 L HA -0.105 4.236 4.340 0.002 0.000 0.205 325 L C 2.512 179.414 176.870 0.053 0.000 1.079 325 L CA 1.572 56.397 54.840 -0.024 0.000 0.752 325 L CB -1.115 40.796 42.059 -0.247 0.000 0.906 325 L HN 0.325 nan 8.230 nan 0.000 0.436 326 R N -0.458 120.071 120.500 0.047 0.000 2.052 326 R HA -0.050 4.291 4.340 0.002 0.000 0.224 326 R C 1.586 178.189 176.300 0.505 0.000 1.149 326 R CA 0.927 57.168 56.100 0.235 0.000 0.962 326 R CB -0.501 29.884 30.300 0.143 0.000 0.856 326 R HN 0.418 nan 8.270 nan 0.000 0.433 327 Y N 1.129 121.514 120.300 0.142 0.000 2.596 327 Y HA 0.191 4.742 4.550 0.002 0.000 0.316 327 Y C 0.835 176.857 175.900 0.203 0.000 1.156 327 Y CA -0.466 57.754 58.100 0.200 0.000 1.300 327 Y CB -0.108 38.542 38.460 0.317 0.000 1.130 327 Y HN 0.218 nan 8.280 nan 0.000 0.518 328 G N 2.581 111.567 108.800 0.310 0.000 2.203 328 G HA2 -0.279 3.682 3.960 0.002 0.000 0.227 328 G HA3 -0.279 3.682 3.960 0.002 0.000 0.227 328 G C -0.637 174.401 174.900 0.231 0.000 0.477 328 G CA 0.307 45.542 45.100 0.225 0.000 1.025 328 G HN 0.524 nan 8.290 nan 0.000 0.388 329 I N 2.822 123.509 120.570 0.195 0.000 2.689 329 I HA 0.298 4.469 4.170 0.002 0.000 0.299 329 I C -1.175 174.988 176.117 0.076 0.000 1.059 329 I CA -2.700 58.711 61.300 0.185 0.000 1.055 329 I CB 2.356 40.443 38.000 0.144 0.000 1.243 329 I HN 0.183 nan 8.210 nan 0.000 0.425 330 P HA -0.071 nan 4.420 nan 0.000 0.208 330 P C -0.947 176.227 177.300 -0.211 0.000 1.200 330 P CA 1.165 64.207 63.100 -0.098 0.000 0.924 330 P CB 0.058 31.692 31.700 -0.111 0.000 0.774 331 D N -2.093 118.017 120.400 -0.482 0.000 2.575 331 D HA 0.123 4.764 4.640 0.002 0.000 0.236 331 D C 0.664 176.796 176.300 -0.280 0.000 1.075 331 D CA -0.853 52.913 54.000 -0.389 0.000 0.860 331 D CB 0.619 41.176 40.800 -0.406 0.000 1.475 331 D HN -0.037 nan 8.370 nan 0.000 0.474 332 I N 0.828 121.377 120.570 -0.034 0.000 2.454 332 I HA -0.243 3.928 4.170 0.002 0.000 0.254 332 I C 2.077 178.360 176.117 0.276 0.000 1.156 332 I CA 0.863 62.271 61.300 0.180 0.000 1.433 332 I CB 0.099 38.106 38.000 0.011 0.000 1.082 332 I HN 0.333 nan 8.210 nan 0.000 0.432 333 R N -0.546 120.018 120.500 0.106 0.000 2.105 333 R HA -0.222 4.119 4.340 0.002 0.000 0.239 333 R C 2.158 178.646 176.300 0.313 0.000 1.135 333 R CA 1.403 57.614 56.100 0.185 0.000 0.967 333 R CB -0.825 29.531 30.300 0.093 0.000 0.861 333 R HN 0.302 nan 8.270 nan 0.000 0.442 334 Y N 0.928 121.250 120.300 0.036 0.000 2.096 334 Y HA -0.280 4.271 4.550 0.002 0.000 0.278 334 Y C 2.178 178.032 175.900 -0.077 0.000 1.192 334 Y CA 0.852 58.780 58.100 -0.287 0.000 1.143 334 Y CB -1.068 36.862 38.460 -0.885 0.000 0.963 334 Y HN -0.051 nan 8.280 nan 0.000 0.505 335 F N -1.955 118.117 119.950 0.203 0.000 2.069 335 F HA -0.238 4.290 4.527 0.002 0.000 0.298 335 F C 2.328 178.181 175.800 0.088 0.000 1.113 335 F CA 1.468 59.618 58.000 0.250 0.000 1.214 335 F CB -1.376 37.682 39.000 0.097 0.000 0.978 335 F HN -0.095 nan 8.300 nan 0.000 0.474 336 F N -0.384 119.804 119.950 0.396 0.000 2.789 336 F HA 0.177 4.705 4.527 0.002 0.000 0.300 336 F C 2.204 178.112 175.800 0.180 0.000 1.132 336 F CA 0.318 58.454 58.000 0.228 0.000 1.404 336 F CB -0.324 38.778 39.000 0.171 0.000 1.114 336 F HN -0.079 nan 8.300 nan 0.000 0.584 337 G N -0.162 108.834 108.800 0.327 0.000 3.327 337 G HA2 0.157 4.118 3.960 0.002 0.000 0.240 337 G HA3 0.157 4.118 3.960 0.002 0.000 0.240 337 G C 1.288 176.292 174.900 0.173 0.000 1.222 337 G CA 0.091 45.321 45.100 0.216 0.000 0.871 337 G HN 0.389 nan 8.290 nan 0.000 0.525 338 G N 0.658 109.579 108.800 0.202 0.000 2.121 338 G HA2 -0.312 3.649 3.960 0.002 0.000 0.254 338 G HA3 -0.312 3.649 3.960 0.002 0.000 0.254 338 G C 0.531 175.523 174.900 0.153 0.000 0.763 338 G CA 0.170 45.375 45.100 0.174 0.000 1.006 338 G HN 0.544 nan 8.290 nan 0.000 0.415 339 R N 1.150 121.759 120.500 0.182 0.000 2.229 339 R HA 0.306 4.647 4.340 0.002 0.000 0.328 339 R C 1.262 177.667 176.300 0.174 0.000 1.009 339 R CA -1.110 55.074 56.100 0.140 0.000 0.864 339 R CB 0.594 30.928 30.300 0.056 0.000 1.085 339 R HN 0.156 nan 8.270 nan 0.000 0.453 340 L N 4.125 125.413 121.223 0.108 0.000 1.976 340 L HA -0.244 4.097 4.340 0.002 0.000 0.223 340 L C 1.675 178.590 176.870 0.075 0.000 1.081 340 L CA 2.036 56.926 54.840 0.083 0.000 0.784 340 L CB -0.671 41.426 42.059 0.063 0.000 0.896 340 L HN 0.555 nan 8.230 nan 0.000 0.438 341 K N -1.398 119.043 120.400 0.070 0.000 2.360 341 K HA -0.176 4.145 4.320 0.002 0.000 0.201 341 K C 1.777 178.427 176.600 0.084 0.000 1.046 341 K CA 0.846 57.164 56.287 0.053 0.000 0.945 341 K CB -0.520 32.002 32.500 0.036 0.000 0.750 341 K HN 0.349 nan 8.250 nan 0.000 0.464 342 F N -0.027 119.903 119.950 -0.033 0.000 2.188 342 F HA 0.075 4.603 4.527 0.001 0.000 0.289 342 F C 1.399 177.282 175.800 0.138 0.000 1.082 342 F CA 0.908 58.894 58.000 -0.023 0.000 1.282 342 F CB -0.285 38.617 39.000 -0.164 0.000 1.060 342 F HN -0.141 nan 8.300 nan 0.000 0.493 343 L N 0.473 121.552 121.223 -0.241 0.000 2.046 343 L HA -0.182 4.159 4.340 0.002 0.000 0.208 343 L C 2.162 179.006 176.870 -0.044 0.000 1.077 343 L CA 1.623 56.311 54.840 -0.253 0.000 0.747 343 L CB -0.925 41.115 42.059 -0.030 0.000 0.896 343 L HN 0.202 nan 8.230 nan 0.000 0.432 344 E N -0.025 120.156 120.200 -0.032 0.000 2.455 344 E HA -0.234 4.117 4.350 0.002 0.000 0.202 344 E C 1.743 178.278 176.600 -0.109 0.000 1.045 344 E CA 0.585 56.964 56.400 -0.035 0.000 0.872 344 E CB -0.029 29.661 29.700 -0.017 0.000 0.792 344 E HN 0.611 nan 8.360 nan 0.000 0.542 345 Q N -0.864 118.810 119.800 -0.211 0.000 2.360 345 Q HA 0.021 4.362 4.340 0.002 0.000 0.202 345 Q C 0.400 175.945 176.000 -0.759 0.000 0.915 345 Q CA 0.337 55.844 55.803 -0.494 0.000 0.943 345 Q CB 0.400 28.744 28.738 -0.657 0.000 1.064 345 Q HN 0.310 nan 8.270 nan 0.000 0.511 346 F N -0.005 119.796 119.950 -0.247 0.000 2.683 346 F HA 0.192 4.719 4.527 0.001 0.000 0.306 346 F C 1.412 177.119 175.800 -0.155 0.000 1.102 346 F CA -0.315 57.548 58.000 -0.228 0.000 1.244 346 F CB 0.387 39.221 39.000 -0.277 0.000 1.029 346 F HN -0.043 nan 8.300 nan 0.000 0.545 347 K N 0.159 120.543 120.400 -0.027 0.000 2.217 347 K HA 0.130 4.451 4.320 0.002 0.000 0.202 347 K C 1.287 177.864 176.600 -0.038 0.000 1.051 347 K CA 0.975 57.254 56.287 -0.013 0.000 0.952 347 K CB -0.183 32.312 32.500 -0.009 0.000 0.736 347 K HN 0.198 nan 8.250 nan 0.000 0.453 348 G N 1.953 110.701 108.800 -0.088 0.000 3.444 348 G HA2 0.429 4.390 3.960 0.002 0.000 0.315 348 G HA3 0.429 4.390 3.960 0.002 0.000 0.315 348 G C -0.781 174.049 174.900 -0.117 0.000 1.079 348 G CA -0.559 44.484 45.100 -0.095 0.000 1.500 348 G HN 0.090 nan 8.290 nan 0.000 0.518 349 V N 2.646 122.511 119.914 -0.081 0.000 2.658 349 V HA 0.484 4.605 4.120 0.002 0.000 0.259 349 V C 0.215 176.280 176.094 -0.048 0.000 0.933 349 V CA -0.813 61.430 62.300 -0.096 0.000 0.871 349 V CB -0.610 31.140 31.823 -0.122 0.000 1.062 349 V HN 1.141 nan 8.190 nan 0.000 0.479 350 L N 0.000 121.195 121.223 -0.046 0.000 2.949 350 L HA 0.000 4.341 4.340 0.002 0.000 0.249 350 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 350 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 350 L HN 0.000 nan 8.230 nan 0.000 0.502