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 1hb9_1_H DATA FIRST_RESID 11 DATA SEQUENCE QQAALRNQQA MAANLQARQI VLQQSYPVIQ QVETQTFDPA NRSVFDVTPA DATA SEQUENCE NVGIVKGFLV KVTAAITNNH ATEAVALTDF GPANLVQRVI YYDPDNQRHT DATA SEQUENCE ETSGWHLHFV NTAKQGAPFL SSMVTDSPIK YGDVMNVIDA PATIAAGATG DATA SEQUENCE ELTMYYWVPL AYSETDLTGA VLANVPQSKQ RLKLEFANNN TAFAAVGANP DATA SEQUENCE LEAIYQGAGA ADCEFEEISY TVYQSYLDQL PVGQNGYILP LIDLSTLYNL DATA SEQUENCE ENSAQAGLTP NVDFVVQYAN LYRYLSTIAV FDNGGSFNAG TDINYLSQRT DATA SEQUENCE ANFSDTRKLD PKTWAAQTRR RIATDFPKGV YYCDNRDKPI YTLQYGNVGF DATA SEQUENCE VVNPKTVNQN ARLLMGYEYF TSRT 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 11 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 11 Q CB 0.000 28.738 28.738 -0.001 0.000 1.108 12 Q N -0.828 118.972 119.800 -0.000 0.000 1.098 12 Q HA 0.562 4.902 4.340 0.000 0.000 0.752 12 Q C 2.323 178.324 176.000 0.001 0.000 0.899 12 Q CA 3.426 59.228 55.803 -0.000 0.000 0.894 12 Q CB -1.388 27.349 28.738 -0.000 0.000 0.959 12 Q HN 2.696 nan 8.270 nan 0.000 0.280 13 A N -1.444 121.377 122.820 0.001 0.000 3.367 13 A HA -0.091 4.229 4.320 0.000 0.000 0.270 13 A C 1.954 179.539 177.584 0.001 0.000 1.135 13 A CA 2.143 54.180 52.037 0.001 0.000 0.990 13 A CB -2.149 16.852 19.000 0.002 0.000 1.026 13 A HN 2.156 nan 8.150 nan 0.000 0.763 14 A N -1.197 121.623 122.820 0.001 0.000 2.248 14 A HA 0.225 4.545 4.320 0.000 0.000 0.210 14 A C 1.741 179.324 177.584 -0.000 0.000 1.174 14 A CA 1.653 53.690 52.037 0.001 0.000 0.750 14 A CB -0.427 18.574 19.000 0.001 0.000 0.780 14 A HN 1.642 nan 8.150 nan 0.000 0.478 15 L N 0.011 121.233 121.223 -0.000 0.000 2.127 15 L HA -0.179 4.161 4.340 0.000 0.000 0.211 15 L C 2.707 179.576 176.870 -0.001 0.000 1.089 15 L CA 2.538 57.378 54.840 -0.001 0.000 0.757 15 L CB -0.871 41.188 42.059 -0.001 0.000 0.899 15 L HN 0.475 nan 8.230 nan 0.000 0.434 16 R N 0.153 120.653 120.500 -0.000 0.000 2.094 16 R HA -0.267 4.073 4.340 0.000 0.000 0.239 16 R C 2.139 178.437 176.300 -0.002 0.000 1.137 16 R CA 2.191 58.291 56.100 -0.000 0.000 0.943 16 R CB -2.236 28.065 30.300 0.001 0.000 0.850 16 R HN 0.796 nan 8.270 nan 0.000 0.433 17 N N -0.231 118.468 118.700 -0.003 0.000 2.043 17 N HA -0.266 4.474 4.740 0.000 0.000 0.193 17 N C 2.208 177.713 175.510 -0.009 0.000 1.037 17 N CA 1.744 54.790 53.050 -0.006 0.000 0.851 17 N CB -0.112 38.372 38.487 -0.005 0.000 1.027 17 N HN 0.718 nan 8.380 nan 0.000 0.422 18 Q N 0.137 119.932 119.800 -0.007 0.000 2.112 18 Q HA -0.222 4.118 4.340 0.000 0.000 0.206 18 Q C 2.207 178.202 176.000 -0.008 0.000 0.987 18 Q CA 1.759 57.557 55.803 -0.008 0.000 0.858 18 Q CB -0.101 28.634 28.738 -0.006 0.000 0.905 18 Q HN 0.570 nan 8.270 nan 0.000 0.420 19 Q N -0.147 119.650 119.800 -0.006 0.000 2.123 19 Q HA -0.080 4.260 4.340 0.000 0.000 0.199 19 Q C 2.189 178.186 176.000 -0.006 0.000 0.966 19 Q CA 1.076 56.877 55.803 -0.005 0.000 0.845 19 Q CB -0.173 28.564 28.738 -0.002 0.000 0.907 19 Q HN 0.393 nan 8.270 nan 0.000 0.439 20 A N 1.022 123.838 122.820 -0.007 0.000 1.902 20 A HA -0.178 4.142 4.320 0.000 0.000 0.217 20 A C 2.094 179.669 177.584 -0.015 0.000 1.181 20 A CA 1.233 53.265 52.037 -0.009 0.000 0.623 20 A CB -0.362 18.633 19.000 -0.009 0.000 0.818 20 A HN 0.224 nan 8.150 nan 0.000 0.443 21 M N -0.427 119.162 119.600 -0.019 0.000 2.117 21 M HA -0.132 4.348 4.480 0.000 0.000 0.262 21 M C 2.539 178.827 176.300 -0.020 0.000 1.065 21 M CA 1.678 56.963 55.300 -0.026 0.000 1.114 21 M CB -1.456 31.127 32.600 -0.027 0.000 1.361 21 M HN 0.495 nan 8.290 nan 0.000 0.408 22 A N 0.130 122.942 122.820 -0.014 0.000 1.902 22 A HA 0.014 4.334 4.320 0.000 0.000 0.217 22 A C 2.415 179.994 177.584 -0.008 0.000 1.181 22 A CA 2.058 54.089 52.037 -0.010 0.000 0.623 22 A CB -0.864 18.132 19.000 -0.007 0.000 0.818 22 A HN 0.484 nan 8.150 nan 0.000 0.443 23 A N 0.180 122.996 122.820 -0.006 0.000 1.930 23 A HA -0.198 4.122 4.320 0.000 0.000 0.217 23 A C 2.079 179.662 177.584 -0.003 0.000 1.175 23 A CA 1.663 53.699 52.037 -0.002 0.000 0.627 23 A CB -0.708 18.292 19.000 0.000 0.000 0.815 23 A HN 0.677 nan 8.150 nan 0.000 0.443 24 N N 0.281 118.975 118.700 -0.010 0.000 2.084 24 N HA -0.128 4.612 4.740 0.000 0.000 0.190 24 N C 1.810 177.311 175.510 -0.014 0.000 1.030 24 N CA 1.624 54.665 53.050 -0.014 0.000 0.849 24 N CB -0.221 38.249 38.487 -0.028 0.000 1.012 24 N HN 0.498 nan 8.380 nan 0.000 0.423 25 L N 0.934 122.147 121.223 -0.017 0.000 2.017 25 L HA -0.166 4.174 4.340 0.000 0.000 0.208 25 L C 2.873 179.740 176.870 -0.005 0.000 1.073 25 L CA 1.095 55.927 54.840 -0.014 0.000 0.745 25 L CB -0.639 41.411 42.059 -0.015 0.000 0.894 25 L HN 0.256 nan 8.230 nan 0.000 0.432 26 Q N -0.103 119.696 119.800 -0.003 0.000 2.061 26 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 26 Q C 2.361 178.365 176.000 0.007 0.000 0.984 26 Q CA 2.120 57.924 55.803 0.002 0.000 0.846 26 Q CB -0.313 28.426 28.738 0.002 0.000 0.902 26 Q HN 0.554 nan 8.270 nan 0.000 0.421 27 A N 0.910 123.735 122.820 0.009 0.000 1.930 27 A HA -0.196 4.124 4.320 0.000 0.000 0.217 27 A C 2.148 179.744 177.584 0.019 0.000 1.175 27 A CA 1.531 53.579 52.037 0.018 0.000 0.627 27 A CB -0.554 18.459 19.000 0.021 0.000 0.815 27 A HN 0.315 nan 8.150 nan 0.000 0.443 28 R N -0.304 120.203 120.500 0.011 0.000 2.083 28 R HA -0.218 4.122 4.340 0.000 0.000 0.237 28 R C 2.302 178.610 176.300 0.013 0.000 1.137 28 R CA 2.065 58.172 56.100 0.011 0.000 0.951 28 R CB -0.386 29.913 30.300 0.000 0.000 0.851 28 R HN 0.680 nan 8.270 nan 0.000 0.434 29 Q N 0.157 119.963 119.800 0.009 0.000 2.096 29 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 29 Q C 2.233 178.241 176.000 0.014 0.000 0.982 29 Q CA 1.970 57.778 55.803 0.009 0.000 0.850 29 Q CB -0.135 28.606 28.738 0.006 0.000 0.901 29 Q HN 0.449 nan 8.270 nan 0.000 0.422 30 I N -0.248 120.332 120.570 0.017 0.000 2.226 30 I HA -0.262 3.908 4.170 0.000 0.000 0.245 30 I C 2.186 178.321 176.117 0.030 0.000 1.100 30 I CA 0.800 62.112 61.300 0.021 0.000 1.374 30 I CB -0.296 37.715 38.000 0.020 0.000 1.057 30 I HN 0.058 nan 8.210 nan 0.000 0.413 31 V N 1.169 121.105 119.914 0.036 0.000 2.295 31 V HA -0.280 3.840 4.120 0.000 0.000 0.246 31 V C 2.402 178.520 176.094 0.040 0.000 1.049 31 V CA 1.796 64.125 62.300 0.049 0.000 1.024 31 V CB -0.436 31.419 31.823 0.053 0.000 0.648 31 V HN 0.364 nan 8.190 nan 0.000 0.447 32 L N -0.539 120.699 121.223 0.025 0.000 2.083 32 L HA -0.218 4.122 4.340 0.000 0.000 0.209 32 L C 2.592 179.470 176.870 0.015 0.000 1.083 32 L CA 1.668 56.515 54.840 0.012 0.000 0.752 32 L CB -0.521 41.540 42.059 0.003 0.000 0.899 32 L HN 0.366 nan 8.230 nan 0.000 0.433 33 Q N -0.465 119.347 119.800 0.021 0.000 2.083 33 Q HA -0.167 4.173 4.340 0.000 0.000 0.198 33 Q C 2.215 178.240 176.000 0.041 0.000 0.969 33 Q CA 1.455 57.273 55.803 0.026 0.000 0.838 33 Q CB 0.094 28.843 28.738 0.020 0.000 0.900 33 Q HN 0.341 nan 8.270 nan 0.000 0.436 34 Q N -0.059 119.768 119.800 0.045 0.000 2.204 34 Q HA 0.108 4.448 4.340 0.000 0.000 0.198 34 Q C 0.856 176.906 176.000 0.083 0.000 0.946 34 Q CA 0.812 56.648 55.803 0.055 0.000 0.859 34 Q CB -0.036 28.727 28.738 0.042 0.000 0.946 34 Q HN 0.421 nan 8.270 nan 0.000 0.474 35 S N -0.459 115.293 115.700 0.087 0.000 2.634 35 S HA 0.302 4.772 4.470 0.000 0.000 0.261 35 S C -0.560 174.130 174.600 0.149 0.000 1.271 35 S CA -0.632 57.638 58.200 0.115 0.000 0.985 35 S CB 0.783 64.042 63.200 0.098 0.000 0.968 35 S HN 0.198 nan 8.310 nan 0.000 0.568 36 Y N 1.718 122.026 120.300 0.013 0.000 2.376 36 Y HA 0.532 5.082 4.550 -0.000 0.000 0.340 36 Y C -2.639 173.229 175.900 -0.053 0.000 0.965 36 Y CA -2.364 55.727 58.100 -0.016 0.000 1.078 36 Y CB 2.127 40.578 38.460 -0.014 0.000 1.193 36 Y HN 0.532 nan 8.280 nan 0.000 0.452 37 P HA 0.210 nan 4.420 nan 0.000 0.276 37 P C -1.308 175.730 177.300 -0.437 0.000 1.230 37 P CA 0.102 62.922 63.100 -0.466 0.000 0.776 37 P CB 1.946 33.379 31.700 -0.445 0.000 0.888 38 V N 4.993 124.641 119.914 -0.444 0.000 2.709 38 V HA 0.461 4.581 4.120 0.000 0.000 0.308 38 V C 0.078 175.932 176.094 -0.399 0.000 1.062 38 V CA -0.754 61.279 62.300 -0.445 0.000 0.901 38 V CB 2.410 33.796 31.823 -0.729 0.000 1.003 38 V HN 0.522 nan 8.190 nan 0.000 0.425 39 I N 3.597 124.081 120.570 -0.143 0.000 2.447 39 I HA 0.623 4.793 4.170 0.000 0.000 0.287 39 I C -0.739 175.475 176.117 0.162 0.000 1.023 39 I CA -0.039 61.278 61.300 0.028 0.000 1.083 39 I CB 1.463 39.482 38.000 0.030 0.000 1.245 39 I HN 0.834 nan 8.210 nan 0.000 0.434 40 Q N 6.461 126.445 119.800 0.307 0.000 2.331 40 Q HA 0.315 4.655 4.340 0.000 0.000 0.272 40 Q C -1.359 174.862 176.000 0.369 0.000 1.062 40 Q CA -0.764 55.250 55.803 0.353 0.000 0.806 40 Q CB 2.232 31.180 28.738 0.349 0.000 1.312 40 Q HN 0.737 nan 8.270 nan 0.000 0.431 41 Q N 1.911 121.863 119.800 0.254 0.000 2.337 41 Q HA 0.154 4.494 4.340 0.000 0.000 0.270 41 Q C 0.160 176.167 176.000 0.011 0.000 1.002 41 Q CA 0.160 55.898 55.803 -0.108 0.000 0.888 41 Q CB 0.974 29.567 28.738 -0.242 0.000 1.222 41 Q HN 0.647 nan 8.270 nan 0.000 0.400 42 V N 0.064 119.980 119.914 0.004 0.000 3.484 42 V HA 0.414 4.534 4.120 0.000 0.000 0.252 42 V C 0.143 176.256 176.094 0.031 0.000 1.282 42 V CA 0.513 62.851 62.300 0.063 0.000 1.104 42 V CB 0.347 32.253 31.823 0.138 0.000 0.868 42 V HN 0.841 nan 8.190 nan 0.000 0.457 43 E N -0.773 119.427 120.200 -0.001 0.000 2.388 43 E HA 0.505 4.855 4.350 0.000 0.000 0.282 43 E C -1.557 174.995 176.600 -0.080 0.000 1.026 43 E CA -0.175 56.225 56.400 -0.000 0.000 0.820 43 E CB 2.312 32.072 29.700 0.099 0.000 1.226 43 E HN 0.188 nan 8.360 nan 0.000 0.432 44 T N 2.359 116.797 114.554 -0.194 0.000 2.933 44 T HA 0.474 4.824 4.350 0.000 0.000 0.305 44 T C -1.703 172.701 174.700 -0.494 0.000 1.092 44 T CA -0.308 61.572 62.100 -0.368 0.000 1.008 44 T CB 1.528 70.260 68.868 -0.228 0.000 1.102 44 T HN 0.417 nan 8.240 nan 0.000 0.469 45 Q N 1.892 121.196 119.800 -0.827 0.000 2.391 45 Q HA 0.470 4.810 4.340 0.000 0.000 0.279 45 Q C -1.455 174.283 176.000 -0.437 0.000 1.028 45 Q CA -0.877 54.568 55.803 -0.597 0.000 0.836 45 Q CB 2.770 31.104 28.738 -0.674 0.000 1.414 45 Q HN 0.646 nan 8.270 nan 0.000 0.397 46 T N 2.563 117.008 114.554 -0.182 0.000 2.829 46 T HA 0.776 5.126 4.350 0.000 0.000 0.280 46 T C -1.015 173.705 174.700 0.033 0.000 0.999 46 T CA -0.423 61.592 62.100 -0.141 0.000 0.983 46 T CB 0.401 69.191 68.868 -0.131 0.000 0.968 46 T HN 0.444 nan 8.240 nan 0.000 0.446 47 F N -0.142 119.724 119.950 -0.139 0.000 2.711 47 F HA 0.739 5.266 4.527 0.000 0.000 0.313 47 F C -1.413 174.372 175.800 -0.025 0.000 1.141 47 F CA -1.401 56.581 58.000 -0.029 0.000 0.941 47 F CB 1.130 40.190 39.000 0.101 0.000 1.349 47 F HN 0.298 nan 8.300 nan 0.000 0.464 48 D N 1.827 122.339 120.400 0.187 0.000 2.329 48 D HA 0.431 5.071 4.640 0.000 0.000 0.232 48 D C -2.107 174.348 176.300 0.258 0.000 1.088 48 D CA -2.549 51.507 54.000 0.093 0.000 0.835 48 D CB 2.096 42.960 40.800 0.107 0.000 1.078 48 D HN 0.217 nan 8.370 nan 0.000 0.495 49 P HA -0.095 nan 4.420 nan 0.000 0.221 49 P C 0.888 178.320 177.300 0.219 0.000 1.145 49 P CA 1.018 64.269 63.100 0.252 0.000 0.795 49 P CB 0.285 31.991 31.700 0.011 0.000 0.775 50 A N -0.633 122.300 122.820 0.189 0.000 2.015 50 A HA -0.180 4.140 4.320 0.000 0.000 0.219 50 A C 2.065 179.723 177.584 0.123 0.000 1.163 50 A CA 1.587 53.716 52.037 0.153 0.000 0.646 50 A CB -0.926 18.154 19.000 0.134 0.000 0.806 50 A HN 0.153 nan 8.150 nan 0.000 0.448 51 N N -0.357 118.424 118.700 0.136 0.000 2.305 51 N HA 0.039 4.779 4.740 0.000 0.000 0.179 51 N C 0.590 176.138 175.510 0.062 0.000 1.019 51 N CA 1.071 54.179 53.050 0.096 0.000 0.869 51 N CB 0.064 38.614 38.487 0.105 0.000 1.000 51 N HN 0.772 nan 8.380 nan 0.000 0.431 52 R N -1.386 119.175 120.500 0.101 0.000 2.664 52 R HA 0.442 4.782 4.340 0.000 0.000 0.266 52 R C -0.541 175.768 176.300 0.016 0.000 1.046 52 R CA -0.514 55.560 56.100 -0.042 0.000 0.885 52 R CB 0.906 31.062 30.300 -0.238 0.000 1.254 52 R HN -0.038 nan 8.270 nan 0.000 0.465 53 S N -0.471 115.190 115.700 -0.065 0.000 2.744 53 S HA 0.188 4.658 4.470 0.000 0.000 0.265 53 S C -0.123 174.554 174.600 0.129 0.000 1.065 53 S CA -0.168 58.111 58.200 0.131 0.000 1.191 53 S CB 0.787 64.114 63.200 0.211 0.000 1.150 53 S HN 0.242 nan 8.310 nan 0.000 0.646 54 V N 2.949 122.752 119.914 -0.186 0.000 2.398 54 V HA 0.665 4.785 4.120 0.000 0.000 0.286 54 V C -1.208 174.604 176.094 -0.471 0.000 1.026 54 V CA -0.434 61.767 62.300 -0.165 0.000 0.868 54 V CB 0.843 32.573 31.823 -0.156 0.000 0.982 54 V HN 0.401 nan 8.190 nan 0.000 0.443 55 F N 1.614 121.492 119.950 -0.119 0.000 2.576 55 F HA 0.540 5.067 4.527 -0.000 0.000 0.313 55 F C 0.081 175.799 175.800 -0.136 0.000 1.078 55 F CA -0.860 57.070 58.000 -0.116 0.000 0.921 55 F CB 2.087 41.030 39.000 -0.095 0.000 1.232 55 F HN 0.392 nan 8.300 nan 0.000 0.459 56 D N 2.389 122.818 120.400 0.049 0.000 2.471 56 D HA 0.388 5.028 4.640 0.000 0.000 0.245 56 D C -1.012 175.297 176.300 0.014 0.000 1.116 56 D CA -0.116 53.874 54.000 -0.017 0.000 0.853 56 D CB 2.580 43.346 40.800 -0.057 0.000 1.123 56 D HN 0.107 nan 8.370 nan 0.000 0.540 57 V N 2.172 122.067 119.914 -0.031 0.000 2.481 57 V HA 0.259 4.379 4.120 0.000 0.000 0.286 57 V C 0.596 176.662 176.094 -0.047 0.000 1.042 57 V CA -0.254 62.037 62.300 -0.015 0.000 0.928 57 V CB 1.753 33.541 31.823 -0.059 0.000 0.986 57 V HN 0.465 nan 8.190 nan 0.000 0.462 58 T N 7.251 121.801 114.554 -0.007 0.000 2.853 58 T HA 0.373 4.723 4.350 0.000 0.000 0.317 58 T C -2.142 172.573 174.700 0.024 0.000 1.059 58 T CA -0.770 61.324 62.100 -0.009 0.000 0.954 58 T CB 1.059 69.924 68.868 -0.005 0.000 0.994 58 T HN 0.568 nan 8.240 nan 0.000 0.479 59 P HA 0.468 nan 4.420 nan 0.000 0.277 59 P C -0.574 176.781 177.300 0.091 0.000 1.271 59 P CA -0.656 62.527 63.100 0.139 0.000 0.795 59 P CB 0.697 32.595 31.700 0.330 0.000 1.101 60 A N 1.462 124.326 122.820 0.073 0.000 2.371 60 A HA 0.222 4.542 4.320 0.000 0.000 0.257 60 A C 0.374 177.926 177.584 -0.052 0.000 1.089 60 A CA -0.443 51.588 52.037 -0.010 0.000 0.794 60 A CB -0.458 18.509 19.000 -0.056 0.000 1.029 60 A HN 0.489 nan 8.150 nan 0.000 0.488 61 N N 1.428 120.091 118.700 -0.063 0.000 3.083 61 N HA 0.344 5.084 4.740 0.000 0.000 0.260 61 N C -1.305 174.130 175.510 -0.126 0.000 1.163 61 N CA 0.130 53.138 53.050 -0.071 0.000 1.060 61 N CB 0.966 39.430 38.487 -0.039 0.000 1.345 61 N HN 0.282 nan 8.380 nan 0.000 0.515 62 V N 0.315 120.086 119.914 -0.238 0.000 2.447 62 V HA 0.612 4.732 4.120 0.000 0.000 0.292 62 V C 0.891 176.853 176.094 -0.220 0.000 1.021 62 V CA -0.544 61.590 62.300 -0.278 0.000 0.850 62 V CB 0.906 32.449 31.823 -0.468 0.000 1.005 62 V HN 0.740 nan 8.190 nan 0.000 0.426 63 G N 5.496 114.255 108.800 -0.069 0.000 2.566 63 G HA2 -0.245 3.715 3.960 0.000 0.000 0.280 63 G HA3 -0.245 3.715 3.960 0.000 0.000 0.280 63 G C -0.200 174.712 174.900 0.019 0.000 1.225 63 G CA 0.183 45.293 45.100 0.017 0.000 0.966 63 G HN 0.747 nan 8.290 nan 0.000 0.560 64 I N 0.932 121.550 120.570 0.081 0.000 2.304 64 I HA 0.391 4.561 4.170 0.000 0.000 0.291 64 I C 0.464 176.632 176.117 0.085 0.000 1.018 64 I CA -0.722 60.616 61.300 0.064 0.000 1.260 64 I CB 1.523 39.563 38.000 0.066 0.000 1.390 64 I HN 0.334 nan 8.210 nan 0.000 0.475 65 V N 7.756 127.686 119.914 0.026 0.000 2.461 65 V HA 0.171 4.291 4.120 0.000 0.000 0.275 65 V C 0.950 176.997 176.094 -0.078 0.000 1.047 65 V CA -0.285 61.994 62.300 -0.034 0.000 0.955 65 V CB 1.114 32.874 31.823 -0.106 0.000 0.988 65 V HN 0.753 nan 8.190 nan 0.000 0.471 66 K N 2.978 123.337 120.400 -0.069 0.000 2.276 66 K HA 0.449 4.769 4.320 0.000 0.000 0.198 66 K C 0.821 177.352 176.600 -0.114 0.000 1.052 66 K CA 0.720 57.007 56.287 -0.001 0.000 0.984 66 K CB 0.723 33.302 32.500 0.132 0.000 0.836 66 K HN 0.905 nan 8.250 nan 0.000 0.490 67 G N 0.191 108.709 108.800 -0.471 0.000 2.315 67 G HA2 0.359 4.319 3.960 0.000 0.000 0.294 67 G HA3 0.359 4.319 3.960 0.000 0.000 0.294 67 G C -1.983 172.067 174.900 -1.417 0.000 1.300 67 G CA -1.010 43.465 45.100 -1.042 0.000 0.843 67 G HN -0.008 nan 8.290 nan 0.000 0.527 68 F N -0.476 118.869 119.950 -1.008 0.000 2.547 68 F HA 0.664 5.191 4.527 0.000 0.000 0.316 68 F C -0.236 175.436 175.800 -0.214 0.000 1.121 68 F CA -0.823 56.937 58.000 -0.400 0.000 0.911 68 F CB 2.343 41.209 39.000 -0.223 0.000 1.179 68 F HN 0.420 nan 8.300 nan 0.000 0.443 69 L N 4.453 125.941 121.223 0.442 0.000 2.272 69 L HA 0.718 5.058 4.340 0.000 0.000 0.289 69 L C -1.047 176.168 176.870 0.575 0.000 1.032 69 L CA -0.517 54.721 54.840 0.662 0.000 0.810 69 L CB 1.126 43.607 42.059 0.702 0.000 1.205 69 L HN 0.400 nan 8.230 nan 0.000 0.422 70 V N 5.684 125.901 119.914 0.506 0.000 2.357 70 V HA 0.397 4.517 4.120 0.000 0.000 0.284 70 V C 0.047 176.327 176.094 0.309 0.000 1.018 70 V CA -0.806 61.729 62.300 0.390 0.000 0.841 70 V CB 1.174 33.163 31.823 0.277 0.000 0.991 70 V HN 0.722 nan 8.190 nan 0.000 0.437 71 K N 4.298 124.796 120.400 0.164 0.000 2.201 71 K HA 0.694 5.014 4.320 0.000 0.000 0.278 71 K C -1.338 175.241 176.600 -0.035 0.000 1.027 71 K CA -0.367 55.746 56.287 -0.291 0.000 0.909 71 K CB 1.537 33.901 32.500 -0.227 0.000 1.062 71 K HN 0.502 nan 8.250 nan 0.000 0.465 72 V N 3.500 123.371 119.914 -0.072 0.000 2.531 72 V HA 0.361 4.481 4.120 0.000 0.000 0.301 72 V C -0.301 175.803 176.094 0.018 0.000 1.034 72 V CA -0.843 61.517 62.300 0.100 0.000 0.865 72 V CB 1.618 33.624 31.823 0.305 0.000 0.995 72 V HN 1.013 nan 8.190 nan 0.000 0.424 73 T N 1.261 115.817 114.554 0.002 0.000 2.916 73 T HA 0.972 5.322 4.350 0.000 0.000 0.292 73 T C -0.488 174.215 174.700 0.005 0.000 1.055 73 T CA -0.465 61.640 62.100 0.008 0.000 1.009 73 T CB 2.345 71.209 68.868 -0.008 0.000 1.118 73 T HN 1.439 nan 8.240 nan 0.000 0.497 74 A N 0.481 123.341 122.820 0.067 0.000 2.612 74 A HA 0.910 5.230 4.320 0.000 0.000 0.293 74 A C -1.084 176.584 177.584 0.140 0.000 1.075 74 A CA -0.753 51.356 52.037 0.119 0.000 0.680 74 A CB 1.169 20.355 19.000 0.309 0.000 1.279 74 A HN 1.731 nan 8.150 nan 0.000 0.411 75 A N 1.078 123.988 122.820 0.150 0.000 2.330 75 A HA 0.776 5.096 4.320 0.000 0.000 0.313 75 A C -0.920 176.731 177.584 0.111 0.000 1.124 75 A CA -0.272 51.822 52.037 0.094 0.000 0.774 75 A CB 0.424 19.451 19.000 0.045 0.000 1.198 75 A HN 0.771 nan 8.150 nan 0.000 0.465 76 I N 1.968 122.549 120.570 0.018 0.000 2.436 76 I HA 0.375 4.545 4.170 0.000 0.000 0.289 76 I C -0.302 175.717 176.117 -0.163 0.000 1.010 76 I CA -0.256 60.982 61.300 -0.103 0.000 1.098 76 I CB 2.581 40.486 38.000 -0.158 0.000 1.266 76 I HN 0.561 nan 8.210 nan 0.000 0.434 77 T N 4.172 118.616 114.554 -0.185 0.000 2.797 77 T HA 0.243 4.593 4.350 0.000 0.000 0.279 77 T C -0.177 174.363 174.700 -0.267 0.000 0.991 77 T CA -0.566 61.425 62.100 -0.182 0.000 0.979 77 T CB 1.038 69.839 68.868 -0.111 0.000 0.943 77 T HN 0.411 nan 8.240 nan 0.000 0.444 78 N N 2.880 121.432 118.700 -0.247 0.000 2.500 78 N HA 0.136 4.876 4.740 0.000 0.000 0.236 78 N C 0.383 175.808 175.510 -0.142 0.000 1.022 78 N CA -0.463 52.439 53.050 -0.247 0.000 0.935 78 N CB 0.249 38.599 38.487 -0.227 0.000 1.147 78 N HN 0.394 nan 8.380 nan 0.000 0.512 79 N N 1.433 120.055 118.700 -0.129 0.000 2.461 79 N HA -0.084 4.656 4.740 0.000 0.000 0.188 79 N C -0.156 175.321 175.510 -0.056 0.000 1.134 79 N CA 0.076 53.075 53.050 -0.085 0.000 0.878 79 N CB -0.155 38.279 38.487 -0.088 0.000 0.972 79 N HN 0.647 nan 8.380 nan 0.000 0.456 80 H N 0.456 119.459 119.070 -0.113 0.000 2.897 80 H HA 0.164 4.720 4.556 0.000 0.000 0.347 80 H C 1.285 176.574 175.328 -0.065 0.000 1.068 80 H CA 0.320 56.318 56.048 -0.084 0.000 1.426 80 H CB 1.033 30.744 29.762 -0.084 0.000 1.410 80 H HN 0.103 nan 8.280 nan 0.000 0.597 81 A N 2.737 125.373 122.820 -0.306 0.000 1.930 81 A HA -0.136 4.184 4.320 0.000 0.000 0.217 81 A C 1.964 179.568 177.584 0.033 0.000 1.175 81 A CA 2.103 54.064 52.037 -0.127 0.000 0.627 81 A CB -0.464 18.426 19.000 -0.184 0.000 0.815 81 A HN 0.873 nan 8.150 nan 0.000 0.443 82 T N -4.859 109.841 114.554 0.243 0.000 3.010 82 T HA 0.196 4.546 4.350 0.000 0.000 0.253 82 T C 0.272 175.053 174.700 0.135 0.000 0.939 82 T CA -0.230 61.978 62.100 0.180 0.000 0.910 82 T CB 0.129 69.076 68.868 0.130 0.000 1.226 82 T HN 0.214 nan 8.240 nan 0.000 0.508 83 E N 1.672 121.950 120.200 0.129 0.000 2.242 83 E HA 0.733 5.083 4.350 0.000 0.000 0.275 83 E C -0.285 176.229 176.600 -0.144 0.000 1.002 83 E CA -0.480 55.827 56.400 -0.156 0.000 0.841 83 E CB 1.985 31.421 29.700 -0.440 0.000 1.109 83 E HN 0.523 nan 8.360 nan 0.000 0.394 84 A N 1.673 124.430 122.820 -0.104 0.000 2.239 84 A HA 0.676 4.996 4.320 0.000 0.000 0.303 84 A C -0.082 177.452 177.584 -0.084 0.000 1.114 84 A CA -0.536 51.451 52.037 -0.083 0.000 0.871 84 A CB 0.727 19.701 19.000 -0.044 0.000 1.201 84 A HN 0.401 nan 8.150 nan 0.000 0.506 85 V N -4.000 115.881 119.914 -0.056 0.000 3.078 85 V HA 0.942 5.062 4.120 0.000 0.000 0.311 85 V C -0.233 175.946 176.094 0.141 0.000 1.138 85 V CA -0.325 61.990 62.300 0.026 0.000 1.007 85 V CB 1.117 32.953 31.823 0.022 0.000 1.045 85 V HN 1.882 nan 8.190 nan 0.000 0.432 86 A N 2.625 125.584 122.820 0.232 0.000 2.413 86 A HA 0.860 5.180 4.320 0.000 0.000 0.307 86 A C -0.580 177.133 177.584 0.215 0.000 1.087 86 A CA -0.981 51.203 52.037 0.246 0.000 0.750 86 A CB 1.483 20.544 19.000 0.102 0.000 1.296 86 A HN 1.086 nan 8.150 nan 0.000 0.423 87 L N 1.821 123.060 121.223 0.027 0.000 2.514 87 L HA 0.167 4.507 4.340 0.000 0.000 0.280 87 L C 1.497 178.270 176.870 -0.163 0.000 1.223 87 L CA 0.069 54.716 54.840 -0.322 0.000 0.864 87 L CB 0.553 42.460 42.059 -0.254 0.000 1.118 87 L HN 1.001 nan 8.230 nan 0.000 0.494 88 T N -2.000 112.432 114.554 -0.204 0.000 2.770 88 T HA 0.083 4.433 4.350 0.000 0.000 0.281 88 T C 0.747 175.368 174.700 -0.131 0.000 0.981 88 T CA -0.769 61.230 62.100 -0.167 0.000 0.955 88 T CB 0.761 69.497 68.868 -0.220 0.000 1.060 88 T HN 0.505 nan 8.240 nan 0.000 0.531 89 D N -0.243 120.053 120.400 -0.173 0.000 2.178 89 D HA -0.010 4.630 4.640 0.000 0.000 0.201 89 D C 1.538 177.995 176.300 0.261 0.000 0.980 89 D CA 1.050 55.042 54.000 -0.014 0.000 0.842 89 D CB -0.225 40.518 40.800 -0.095 0.000 0.948 89 D HN 0.469 nan 8.370 nan 0.000 0.472 90 F N 0.180 120.072 119.950 -0.096 0.000 2.473 90 F HA 0.243 4.770 4.527 0.000 0.000 0.294 90 F C 2.192 177.948 175.800 -0.075 0.000 1.103 90 F CA 0.452 58.431 58.000 -0.035 0.000 1.442 90 F CB -0.958 37.998 39.000 -0.074 0.000 1.097 90 F HN -0.021 nan 8.300 nan 0.000 0.547 91 G N 2.654 111.483 108.800 0.049 0.000 2.672 91 G HA2 -0.339 3.621 3.960 0.000 0.000 0.324 91 G HA3 -0.339 3.621 3.960 0.000 0.000 0.324 91 G C -1.118 173.760 174.900 -0.037 0.000 1.286 91 G CA 0.559 45.604 45.100 -0.091 0.000 1.004 91 G HN 0.209 nan 8.290 nan 0.000 0.548 92 P HA 0.025 nan 4.420 nan 0.000 0.225 92 P C 1.626 178.931 177.300 0.008 0.000 1.148 92 P CA 2.366 65.473 63.100 0.012 0.000 0.779 92 P CB -0.385 31.315 31.700 -0.001 0.000 0.780 93 A N 0.047 122.830 122.820 -0.062 0.000 2.172 93 A HA -0.097 4.223 4.320 0.000 0.000 0.216 93 A C 1.846 179.553 177.584 0.205 0.000 1.154 93 A CA 1.005 52.995 52.037 -0.078 0.000 0.701 93 A CB -1.003 17.828 19.000 -0.282 0.000 0.789 93 A HN 0.124 nan 8.150 nan 0.000 0.465 94 N N -0.325 118.499 118.700 0.207 0.000 2.314 94 N HA 0.176 4.916 4.740 0.000 0.000 0.200 94 N C 1.096 176.746 175.510 0.233 0.000 1.135 94 N CA 0.092 53.288 53.050 0.243 0.000 0.835 94 N CB 0.044 38.660 38.487 0.216 0.000 0.989 94 N HN 0.478 nan 8.380 nan 0.000 0.478 95 L N -0.292 121.102 121.223 0.285 0.000 2.141 95 L HA -0.018 4.322 4.340 0.000 0.000 0.209 95 L C 0.344 177.399 176.870 0.307 0.000 1.094 95 L CA 0.828 55.867 54.840 0.331 0.000 0.763 95 L CB 0.172 42.447 42.059 0.360 0.000 0.908 95 L HN -0.112 nan 8.230 nan 0.000 0.437 96 V N 0.012 120.034 119.914 0.181 0.000 2.370 96 V HA 0.120 4.240 4.120 0.000 0.000 0.283 96 V C 0.546 176.544 176.094 -0.159 0.000 1.023 96 V CA -0.525 61.647 62.300 -0.214 0.000 0.857 96 V CB 1.665 33.051 31.823 -0.728 0.000 0.985 96 V HN 0.184 nan 8.190 nan 0.000 0.443 97 Q N 3.551 123.267 119.800 -0.140 0.000 2.089 97 Q HA 0.194 4.534 4.340 0.000 0.000 0.195 97 Q C 0.490 176.391 176.000 -0.164 0.000 0.963 97 Q CA 1.087 56.850 55.803 -0.068 0.000 0.834 97 Q CB 0.383 29.116 28.738 -0.007 0.000 0.906 97 Q HN 0.602 nan 8.270 nan 0.000 0.452 98 R N -0.119 120.238 120.500 -0.239 0.000 2.725 98 R HA 0.571 4.911 4.340 0.000 0.000 0.277 98 R C -1.072 175.027 176.300 -0.334 0.000 0.987 98 R CA -0.575 55.374 56.100 -0.252 0.000 0.901 98 R CB 2.548 32.749 30.300 -0.164 0.000 1.207 98 R HN -0.097 nan 8.270 nan 0.000 0.463 99 V N -0.197 119.531 119.914 -0.311 0.000 2.569 99 V HA 0.667 4.787 4.120 0.000 0.000 0.301 99 V C -0.479 175.473 176.094 -0.236 0.000 1.044 99 V CA -0.781 61.325 62.300 -0.322 0.000 0.874 99 V CB 1.726 33.319 31.823 -0.385 0.000 1.002 99 V HN 0.654 nan 8.190 nan 0.000 0.424 100 I N 5.008 125.457 120.570 -0.201 0.000 2.582 100 I HA 0.561 4.731 4.170 0.000 0.000 0.292 100 I C -1.449 174.565 176.117 -0.171 0.000 1.066 100 I CA -0.730 60.459 61.300 -0.185 0.000 1.053 100 I CB 2.530 40.455 38.000 -0.125 0.000 1.241 100 I HN 0.818 nan 8.210 nan 0.000 0.421 101 Y N 6.107 126.184 120.300 -0.372 0.000 2.409 101 Y HA 0.615 5.165 4.550 -0.000 0.000 0.343 101 Y C -1.758 173.871 175.900 -0.452 0.000 0.973 101 Y CA -0.768 57.136 58.100 -0.325 0.000 1.064 101 Y CB 1.496 39.791 38.460 -0.274 0.000 1.207 101 Y HN 0.368 nan 8.280 nan 0.000 0.452 102 Y N 4.174 123.893 120.300 -0.969 0.000 2.391 102 Y HA 0.299 4.849 4.550 -0.000 0.000 0.341 102 Y C -0.278 175.022 175.900 -1.001 0.000 0.965 102 Y CA -1.126 56.588 58.100 -0.644 0.000 1.067 102 Y CB 1.319 39.575 38.460 -0.340 0.000 1.199 102 Y HN 0.718 nan 8.280 nan 0.000 0.450 103 D N 2.512 122.714 120.400 -0.330 0.000 2.433 103 D HA 0.241 4.881 4.640 0.000 0.000 0.255 103 D C -2.220 174.059 176.300 -0.035 0.000 1.226 103 D CA -2.239 51.683 54.000 -0.130 0.000 1.015 103 D CB 0.334 41.234 40.800 0.167 0.000 1.091 103 D HN 0.158 nan 8.370 nan 0.000 0.527 104 P HA -0.086 nan 4.420 nan 0.000 0.219 104 P C 0.127 177.436 177.300 0.015 0.000 1.146 104 P CA 1.121 64.226 63.100 0.008 0.000 0.808 104 P CB 0.084 31.796 31.700 0.020 0.000 0.779 105 D N -1.378 119.049 120.400 0.045 0.000 2.328 105 D HA 0.020 4.660 4.640 0.000 0.000 0.226 105 D C 0.264 176.594 176.300 0.050 0.000 1.066 105 D CA 0.193 54.220 54.000 0.045 0.000 0.861 105 D CB -0.618 40.219 40.800 0.062 0.000 0.912 105 D HN 0.044 nan 8.370 nan 0.000 0.521 106 N N 0.908 119.638 118.700 0.051 0.000 2.776 106 N HA -0.170 4.570 4.740 0.000 0.000 0.250 106 N C -0.492 175.132 175.510 0.191 0.000 1.112 106 N CA 0.575 53.668 53.050 0.072 0.000 0.733 106 N CB -0.985 37.496 38.487 -0.010 0.000 1.097 106 N HN 0.375 nan 8.380 nan 0.000 0.558 107 Q N 0.580 120.493 119.800 0.189 0.000 2.267 107 Q HA 0.236 4.576 4.340 0.000 0.000 0.255 107 Q C 0.678 176.801 176.000 0.206 0.000 0.923 107 Q CA -0.244 55.667 55.803 0.181 0.000 0.925 107 Q CB 1.800 30.614 28.738 0.127 0.000 1.195 107 Q HN 0.222 nan 8.270 nan 0.000 0.417 108 R N 2.486 123.031 120.500 0.075 0.000 2.438 108 R HA 0.148 4.488 4.340 0.000 0.000 0.287 108 R C 0.218 176.489 176.300 -0.049 0.000 1.077 108 R CA 0.194 56.164 56.100 -0.218 0.000 1.034 108 R CB 0.525 30.661 30.300 -0.274 0.000 0.993 108 R HN 0.695 nan 8.270 nan 0.000 0.459 109 H N 0.978 119.954 119.070 -0.155 0.000 4.873 109 H HA 0.149 4.705 4.556 -0.000 0.000 0.150 109 H C 0.029 175.251 175.328 -0.178 0.000 1.395 109 H CA -0.474 55.526 56.048 -0.080 0.000 0.838 109 H CB 0.141 29.943 29.762 0.066 0.000 1.471 109 H HN 0.443 nan 8.280 nan 0.000 0.374 110 T N 1.782 116.313 114.554 -0.039 0.000 2.928 110 T HA 0.013 4.363 4.350 0.000 0.000 0.305 110 T C 0.236 174.844 174.700 -0.154 0.000 1.035 110 T CA 0.603 62.603 62.100 -0.167 0.000 1.145 110 T CB 0.239 68.970 68.868 -0.229 0.000 0.963 110 T HN 0.370 nan 8.240 nan 0.000 0.545 111 E N 2.406 122.526 120.200 -0.133 0.000 2.649 111 E HA 0.338 4.688 4.350 0.000 0.000 0.310 111 E C -1.019 175.527 176.600 -0.090 0.000 1.036 111 E CA -0.340 55.989 56.400 -0.119 0.000 0.772 111 E CB 1.095 30.745 29.700 -0.083 0.000 1.513 111 E HN 0.660 nan 8.360 nan 0.000 0.384 112 T N 0.621 115.090 114.554 -0.142 0.000 2.671 112 T HA 0.433 4.783 4.350 0.000 0.000 0.300 112 T C -0.848 173.694 174.700 -0.263 0.000 1.238 112 T CA -0.301 61.708 62.100 -0.151 0.000 1.020 112 T CB 1.566 70.405 68.868 -0.048 0.000 1.503 112 T HN 0.189 nan 8.240 nan 0.000 0.497 113 S N 0.061 115.520 115.700 -0.402 0.000 2.632 113 S HA 0.454 4.924 4.470 0.000 0.000 0.271 113 S C 1.579 175.869 174.600 -0.517 0.000 1.260 113 S CA -0.106 57.783 58.200 -0.520 0.000 1.010 113 S CB 1.108 63.776 63.200 -0.886 0.000 0.965 113 S HN 0.899 nan 8.310 nan 0.000 0.534 114 G N 1.556 110.129 108.800 -0.379 0.000 2.418 114 G HA2 -0.182 3.778 3.960 0.000 0.000 0.217 114 G HA3 -0.182 3.778 3.960 0.000 0.000 0.217 114 G C 1.357 176.218 174.900 -0.065 0.000 1.158 114 G CA 0.749 45.685 45.100 -0.274 0.000 0.771 114 G HN 0.897 nan 8.290 nan 0.000 0.545 115 W N 0.223 121.466 121.300 -0.094 0.000 2.363 115 W HA -0.059 4.601 4.660 0.000 0.000 0.296 115 W C 1.802 178.001 176.519 -0.534 0.000 1.212 115 W CA 0.879 57.967 57.345 -0.428 0.000 1.260 115 W CB -1.098 28.062 29.460 -0.500 0.000 1.131 115 W HN 0.425 nan 8.180 nan 0.000 0.530 116 H N 1.187 119.840 119.070 -0.695 0.000 2.326 116 H HA -0.181 4.375 4.556 0.000 0.000 0.301 116 H C 2.373 177.576 175.328 -0.208 0.000 1.081 116 H CA 1.795 57.585 56.048 -0.430 0.000 1.334 116 H CB -0.105 29.215 29.762 -0.737 0.000 1.385 116 H HN 0.105 nan 8.280 nan 0.000 0.504 117 L N 1.020 121.996 121.223 -0.412 0.000 2.012 117 L HA -0.211 4.129 4.340 0.000 0.000 0.210 117 L C 2.555 179.322 176.870 -0.173 0.000 1.073 117 L CA 2.450 57.089 54.840 -0.335 0.000 0.748 117 L CB -1.156 40.769 42.059 -0.222 0.000 0.891 117 L HN 0.374 nan 8.230 nan 0.000 0.431 118 H N -1.313 117.676 119.070 -0.136 0.000 2.353 118 H HA -0.189 4.367 4.556 0.000 0.000 0.300 118 H C 1.841 177.148 175.328 -0.035 0.000 1.090 118 H CA 2.204 58.172 56.048 -0.134 0.000 1.327 118 H CB -0.333 29.327 29.762 -0.171 0.000 1.383 118 H HN 0.348 nan 8.280 nan 0.000 0.508 119 F N -0.273 119.586 119.950 -0.151 0.000 2.216 119 F HA -0.100 4.427 4.527 -0.000 0.000 0.300 119 F C 2.640 178.388 175.800 -0.086 0.000 1.085 119 F CA 0.838 58.797 58.000 -0.069 0.000 1.326 119 F CB -0.942 38.054 39.000 -0.006 0.000 1.027 119 F HN 0.101 nan 8.300 nan 0.000 0.497 120 V N 0.051 119.968 119.914 0.005 0.000 2.453 120 V HA -0.264 3.856 4.120 0.000 0.000 0.247 120 V C 1.904 177.940 176.094 -0.097 0.000 1.048 120 V CA 1.774 64.056 62.300 -0.029 0.000 1.049 120 V CB -0.847 30.892 31.823 -0.141 0.000 0.672 120 V HN 0.363 nan 8.190 nan 0.000 0.457 121 N N -0.277 118.269 118.700 -0.258 0.000 2.104 121 N HA -0.180 4.560 4.740 0.000 0.000 0.190 121 N C 1.839 177.199 175.510 -0.250 0.000 1.024 121 N CA 1.775 54.538 53.050 -0.478 0.000 0.853 121 N CB -0.200 37.558 38.487 -1.216 0.000 1.008 121 N HN 0.407 nan 8.380 nan 0.000 0.424 122 T N 0.586 115.031 114.554 -0.182 0.000 2.708 122 T HA -0.098 4.252 4.350 0.000 0.000 0.266 122 T C 2.064 176.732 174.700 -0.054 0.000 1.037 122 T CA 1.211 63.280 62.100 -0.051 0.000 1.146 122 T CB -0.332 68.483 68.868 -0.089 0.000 0.865 122 T HN 0.329 nan 8.240 nan 0.000 0.435 123 A N 1.616 124.416 122.820 -0.034 0.000 1.908 123 A HA -0.150 4.170 4.320 0.000 0.000 0.218 123 A C 2.208 179.785 177.584 -0.011 0.000 1.181 123 A CA 1.673 53.657 52.037 -0.090 0.000 0.627 123 A CB -0.417 18.498 19.000 -0.142 0.000 0.818 123 A HN 0.470 nan 8.150 nan 0.000 0.445 124 K N -0.972 119.427 120.400 -0.000 0.000 2.296 124 K HA -0.081 4.239 4.320 0.000 0.000 0.200 124 K C 2.225 178.813 176.600 -0.019 0.000 1.048 124 K CA 1.130 57.410 56.287 -0.012 0.000 0.966 124 K CB -0.027 32.441 32.500 -0.053 0.000 0.754 124 K HN 0.692 nan 8.250 nan 0.000 0.466 125 Q N -0.063 119.742 119.800 0.008 0.000 2.212 125 Q HA -0.061 4.279 4.340 0.000 0.000 0.199 125 Q C 0.754 176.745 176.000 -0.015 0.000 0.950 125 Q CA 1.206 57.020 55.803 0.019 0.000 0.863 125 Q CB 0.382 29.183 28.738 0.105 0.000 0.944 125 Q HN 0.387 nan 8.270 nan 0.000 0.465 126 G N -0.503 108.281 108.800 -0.027 0.000 2.141 126 G HA2 -0.141 3.819 3.960 0.000 0.000 0.231 126 G HA3 -0.141 3.819 3.960 0.000 0.000 0.231 126 G C -0.063 174.797 174.900 -0.067 0.000 0.984 126 G CA 0.174 45.249 45.100 -0.042 0.000 0.660 126 G HN 0.833 nan 8.290 nan 0.000 0.525 127 A N -1.348 121.429 122.820 -0.072 0.000 2.567 127 A HA 0.784 5.104 4.320 0.000 0.000 0.291 127 A C -3.152 174.396 177.584 -0.059 0.000 1.048 127 A CA -0.683 51.303 52.037 -0.085 0.000 0.661 127 A CB 0.609 19.570 19.000 -0.065 0.000 1.288 127 A HN 0.175 nan 8.150 nan 0.000 0.424 128 P HA 0.131 nan 4.420 nan 0.000 0.258 128 P C -0.359 177.004 177.300 0.105 0.000 1.172 128 P CA 0.527 63.639 63.100 0.020 0.000 0.762 128 P CB -0.135 31.579 31.700 0.023 0.000 0.764 129 F N 5.807 125.754 119.950 -0.006 0.000 2.580 129 F HA -0.061 4.466 4.527 -0.000 0.000 0.398 129 F C 1.146 176.965 175.800 0.031 0.000 1.023 129 F CA 0.344 58.352 58.000 0.013 0.000 1.188 129 F CB -0.471 38.557 39.000 0.047 0.000 1.005 129 F HN 0.271 nan 8.300 nan 0.000 0.546 130 L N 3.545 124.434 121.223 -0.557 0.000 3.839 130 L HA -0.321 4.019 4.340 0.000 0.000 0.416 130 L C 0.616 177.343 176.870 -0.239 0.000 1.195 130 L CA 0.550 55.070 54.840 -0.534 0.000 0.946 130 L CB -2.387 39.202 42.059 -0.783 0.000 1.891 130 L HN 0.718 nan 8.230 nan 0.000 0.963 131 S N -1.871 113.752 115.700 -0.129 0.000 2.632 131 S HA 0.540 5.010 4.470 0.000 0.000 0.267 131 S C 0.298 174.852 174.600 -0.076 0.000 1.276 131 S CA -0.056 58.105 58.200 -0.065 0.000 0.998 131 S CB 2.200 65.387 63.200 -0.022 0.000 0.953 131 S HN 0.270 nan 8.310 nan 0.000 0.547 132 S N 1.566 117.237 115.700 -0.049 0.000 2.438 132 S HA 0.407 4.877 4.470 0.000 0.000 0.316 132 S C -0.363 174.218 174.600 -0.033 0.000 1.084 132 S CA -0.837 57.338 58.200 -0.042 0.000 1.107 132 S CB -0.033 63.153 63.200 -0.022 0.000 0.981 132 S HN 0.787 nan 8.310 nan 0.000 0.466 133 M N 6.302 125.875 119.600 -0.045 0.000 2.217 133 M HA 0.393 4.873 4.480 0.000 0.000 0.354 133 M C -1.102 175.180 176.300 -0.031 0.000 1.225 133 M CA -0.320 54.955 55.300 -0.042 0.000 1.137 133 M CB 0.630 33.194 32.600 -0.059 0.000 1.576 133 M HN 0.408 nan 8.290 nan 0.000 0.461 134 V N 5.142 125.043 119.914 -0.021 0.000 2.498 134 V HA 0.443 4.563 4.120 0.000 0.000 0.279 134 V C 0.505 176.590 176.094 -0.016 0.000 1.048 134 V CA -0.128 62.166 62.300 -0.010 0.000 0.967 134 V CB 0.929 32.750 31.823 -0.003 0.000 0.988 134 V HN 1.027 nan 8.190 nan 0.000 0.473 135 T N -0.044 114.505 114.554 -0.008 0.000 2.838 135 T HA 0.350 4.700 4.350 0.000 0.000 0.292 135 T C 0.285 174.988 174.700 0.005 0.000 1.113 135 T CA -0.255 61.837 62.100 -0.013 0.000 1.008 135 T CB 1.881 70.726 68.868 -0.037 0.000 1.259 135 T HN 0.620 nan 8.240 nan 0.000 0.520 136 D N -0.126 120.276 120.400 0.003 0.000 2.328 136 D HA 0.081 4.721 4.640 0.000 0.000 0.226 136 D C 0.627 176.943 176.300 0.027 0.000 1.066 136 D CA -0.194 53.814 54.000 0.012 0.000 0.861 136 D CB -0.346 40.458 40.800 0.006 0.000 0.912 136 D HN 0.383 nan 8.370 nan 0.000 0.521 137 S N 1.739 117.464 115.700 0.042 0.000 2.525 137 S HA 0.103 4.573 4.470 0.000 0.000 0.285 137 S C -1.058 173.595 174.600 0.088 0.000 1.283 137 S CA -0.943 57.307 58.200 0.083 0.000 1.072 137 S CB 1.038 64.332 63.200 0.156 0.000 0.867 137 S HN 0.093 nan 8.310 nan 0.000 0.492 138 P HA 0.082 nan 4.420 nan 0.000 0.227 138 P C 0.128 177.445 177.300 0.029 0.000 1.161 138 P CA 0.306 63.430 63.100 0.039 0.000 0.788 138 P CB -0.027 31.688 31.700 0.025 0.000 0.822 139 I N 1.113 121.713 120.570 0.051 0.000 2.648 139 I HA -0.019 4.151 4.170 0.000 0.000 0.284 139 I C 1.353 177.417 176.117 -0.089 0.000 1.153 139 I CA 0.272 61.544 61.300 -0.046 0.000 1.426 139 I CB 0.227 38.196 38.000 -0.053 0.000 1.381 139 I HN -0.276 nan 8.210 nan 0.000 0.571 140 K N 6.446 126.739 120.400 -0.179 0.000 3.233 140 K HA 0.078 4.398 4.320 0.000 0.000 0.283 140 K C -0.759 175.751 176.600 -0.150 0.000 1.209 140 K CA -0.018 56.193 56.287 -0.126 0.000 1.197 140 K CB -0.535 31.910 32.500 -0.093 0.000 1.431 140 K HN 0.363 nan 8.250 nan 0.000 0.326 141 Y N 0.445 120.734 120.300 -0.018 0.000 2.281 141 Y HA 0.327 4.877 4.550 0.000 0.000 0.337 141 Y C 1.537 177.424 175.900 -0.021 0.000 1.304 141 Y CA 0.591 58.677 58.100 -0.023 0.000 1.465 141 Y CB 0.854 39.299 38.460 -0.026 0.000 1.350 141 Y HN 0.432 nan 8.280 nan 0.000 0.575 142 G N 0.096 108.991 108.800 0.158 0.000 2.302 142 G HA2 -0.039 3.921 3.960 0.000 0.000 0.264 142 G HA3 -0.039 3.921 3.960 0.000 0.000 0.264 142 G C -1.735 173.190 174.900 0.041 0.000 1.335 142 G CA -0.816 44.329 45.100 0.075 0.000 0.982 142 G HN 0.531 nan 8.290 nan 0.000 0.473 143 D N 0.612 121.027 120.400 0.024 0.000 2.517 143 D HA 0.453 5.093 4.640 0.000 0.000 0.220 143 D C 1.387 177.695 176.300 0.013 0.000 1.158 143 D CA 0.077 54.085 54.000 0.014 0.000 0.992 143 D CB 0.710 41.519 40.800 0.014 0.000 1.058 143 D HN 0.243 nan 8.370 nan 0.000 0.516 144 V N 2.828 122.749 119.914 0.011 0.000 2.685 144 V HA -0.026 4.094 4.120 0.000 0.000 0.244 144 V C 1.862 177.960 176.094 0.006 0.000 1.054 144 V CA 0.779 63.082 62.300 0.005 0.000 1.076 144 V CB -0.113 31.709 31.823 -0.001 0.000 0.725 144 V HN 0.552 nan 8.190 nan 0.000 0.467 145 M N -0.478 119.124 119.600 0.004 0.000 2.371 145 M HA 0.295 4.775 4.480 0.000 0.000 0.246 145 M C 0.362 176.677 176.300 0.024 0.000 1.103 145 M CA 0.070 55.376 55.300 0.009 0.000 1.010 145 M CB -0.578 32.019 32.600 -0.005 0.000 1.457 145 M HN 0.374 nan 8.290 nan 0.000 0.486 146 N N 1.198 119.912 118.700 0.023 0.000 2.699 146 N HA -0.142 4.598 4.740 0.000 0.000 0.256 146 N C 1.030 176.579 175.510 0.065 0.000 0.993 146 N CA 0.273 53.347 53.050 0.039 0.000 0.759 146 N CB -1.215 37.300 38.487 0.046 0.000 0.906 146 N HN 0.153 nan 8.380 nan 0.000 0.541 147 V N -0.241 119.696 119.914 0.037 0.000 2.287 147 V HA -0.113 4.007 4.120 0.000 0.000 0.248 147 V C 1.404 177.603 176.094 0.174 0.000 1.053 147 V CA 1.567 63.904 62.300 0.062 0.000 1.027 147 V CB 0.011 31.754 31.823 -0.134 0.000 0.646 147 V HN 0.409 nan 8.190 nan 0.000 0.447 148 I N 1.618 122.240 120.570 0.087 0.000 2.410 148 I HA 0.417 4.587 4.170 0.000 0.000 0.286 148 I C -1.351 174.803 176.117 0.062 0.000 1.009 148 I CA -0.444 60.915 61.300 0.099 0.000 1.111 148 I CB 1.660 39.702 38.000 0.069 0.000 1.262 148 I HN 0.375 nan 8.210 nan 0.000 0.443 149 D N 6.022 126.462 120.400 0.067 0.000 2.623 149 D HA 0.778 5.418 4.640 0.000 0.000 0.241 149 D C -1.477 174.866 176.300 0.071 0.000 1.241 149 D CA -0.711 53.325 54.000 0.060 0.000 0.788 149 D CB 2.444 43.281 40.800 0.061 0.000 1.413 149 D HN 0.561 nan 8.370 nan 0.000 0.429 150 A N 0.900 123.767 122.820 0.077 0.000 2.547 150 A HA 0.612 4.932 4.320 0.000 0.000 0.298 150 A C -3.088 174.576 177.584 0.132 0.000 1.062 150 A CA -1.126 50.981 52.037 0.117 0.000 0.748 150 A CB 1.292 20.344 19.000 0.087 0.000 1.288 150 A HN 0.417 nan 8.150 nan 0.000 0.396 151 P HA 0.354 nan 4.420 nan 0.000 0.268 151 P C 1.052 178.480 177.300 0.213 0.000 1.204 151 P CA 0.502 63.697 63.100 0.159 0.000 0.768 151 P CB 1.121 32.898 31.700 0.129 0.000 0.842 152 A N 2.915 125.818 122.820 0.137 0.000 1.972 152 A HA -0.007 4.313 4.320 0.000 0.000 0.219 152 A C 0.969 178.669 177.584 0.193 0.000 1.169 152 A CA 1.927 54.039 52.037 0.125 0.000 0.635 152 A CB -0.932 18.112 19.000 0.073 0.000 0.810 152 A HN 0.649 nan 8.150 nan 0.000 0.446 153 T N -3.663 110.998 114.554 0.178 0.000 2.883 153 T HA 0.680 5.030 4.350 0.000 0.000 0.301 153 T C -0.869 173.856 174.700 0.041 0.000 1.158 153 T CA -0.621 61.567 62.100 0.147 0.000 1.007 153 T CB 1.511 70.419 68.868 0.068 0.000 1.186 153 T HN 0.169 nan 8.240 nan 0.000 0.499 154 I N 1.694 122.213 120.570 -0.085 0.000 2.439 154 I HA 0.578 4.748 4.170 0.000 0.000 0.283 154 I C 0.647 176.685 176.117 -0.132 0.000 1.023 154 I CA -1.143 60.048 61.300 -0.181 0.000 1.100 154 I CB 1.490 39.244 38.000 -0.411 0.000 1.238 154 I HN 1.032 nan 8.210 nan 0.000 0.445 155 A N 4.661 127.431 122.820 -0.083 0.000 2.327 155 A HA 0.706 5.026 4.320 0.000 0.000 0.255 155 A C 0.615 178.159 177.584 -0.066 0.000 1.099 155 A CA -0.251 51.751 52.037 -0.059 0.000 0.801 155 A CB 0.402 19.380 19.000 -0.036 0.000 1.062 155 A HN 0.835 nan 8.150 nan 0.000 0.496 156 A N -0.358 122.439 122.820 -0.038 0.000 2.548 156 A HA 0.466 4.786 4.320 0.000 0.000 0.247 156 A C 1.602 179.168 177.584 -0.030 0.000 1.067 156 A CA 0.862 52.890 52.037 -0.014 0.000 0.757 156 A CB -1.085 17.933 19.000 0.030 0.000 0.996 156 A HN 2.735 nan 8.150 nan 0.000 0.504 157 G N 0.911 109.684 108.800 -0.044 0.000 2.199 157 G HA2 0.120 4.080 3.960 0.000 0.000 0.254 157 G HA3 0.120 4.080 3.960 0.000 0.000 0.254 157 G C 0.588 175.453 174.900 -0.058 0.000 0.982 157 G CA 0.594 45.665 45.100 -0.049 0.000 0.632 157 G HN 2.162 nan 8.290 nan 0.000 0.529 158 A N -0.468 122.310 122.820 -0.071 0.000 2.264 158 A HA 0.840 5.160 4.320 0.000 0.000 0.304 158 A C 0.282 177.808 177.584 -0.096 0.000 1.100 158 A CA 0.722 52.716 52.037 -0.072 0.000 0.839 158 A CB 1.009 19.969 19.000 -0.067 0.000 1.121 158 A HN 0.717 nan 8.150 nan 0.000 0.496 159 T N 0.514 115.022 114.554 -0.077 0.000 2.812 159 T HA 0.619 4.969 4.350 0.000 0.000 0.282 159 T C 0.165 174.827 174.700 -0.063 0.000 0.990 159 T CA 0.055 62.107 62.100 -0.079 0.000 0.960 159 T CB 1.563 70.401 68.868 -0.049 0.000 0.948 159 T HN 1.042 nan 8.240 nan 0.000 0.438 160 G N 1.857 110.610 108.800 -0.077 0.000 2.420 160 G HA2 0.645 4.605 3.960 0.000 0.000 0.331 160 G HA3 0.645 4.605 3.960 0.000 0.000 0.331 160 G C -0.946 173.967 174.900 0.022 0.000 1.168 160 G CA -0.604 44.478 45.100 -0.030 0.000 0.936 160 G HN 0.488 nan 8.290 nan 0.000 0.479 161 E N 0.554 120.785 120.200 0.051 0.000 2.171 161 E HA 0.521 4.871 4.350 0.000 0.000 0.271 161 E C -0.928 175.731 176.600 0.097 0.000 0.916 161 E CA -0.570 55.870 56.400 0.067 0.000 0.774 161 E CB 2.427 32.156 29.700 0.047 0.000 1.128 161 E HN 0.146 nan 8.360 nan 0.000 0.403 162 L N 1.287 122.580 121.223 0.116 0.000 2.341 162 L HA 0.561 4.901 4.340 0.000 0.000 0.267 162 L C -0.020 176.908 176.870 0.097 0.000 1.009 162 L CA -0.457 54.459 54.840 0.127 0.000 0.819 162 L CB 2.144 44.311 42.059 0.180 0.000 1.323 162 L HN 0.354 nan 8.230 nan 0.000 0.425 163 T N 2.920 117.526 114.554 0.086 0.000 2.971 163 T HA 0.728 5.078 4.350 0.000 0.000 0.304 163 T C -0.973 173.764 174.700 0.062 0.000 1.038 163 T CA -0.457 61.682 62.100 0.066 0.000 1.007 163 T CB 1.639 70.567 68.868 0.100 0.000 1.055 163 T HN 0.454 nan 8.240 nan 0.000 0.451 164 M N 2.864 122.466 119.600 0.003 0.000 2.569 164 M HA 0.563 5.043 4.480 0.000 0.000 0.279 164 M C -2.222 174.024 176.300 -0.090 0.000 1.253 164 M CA -0.705 54.585 55.300 -0.017 0.000 0.867 164 M CB 2.453 34.978 32.600 -0.124 0.000 1.727 164 M HN 0.757 nan 8.290 nan 0.000 0.467 165 Y N 1.177 121.433 120.300 -0.072 0.000 2.499 165 Y HA 0.642 5.192 4.550 0.000 0.000 0.347 165 Y C -1.429 174.506 175.900 0.057 0.000 0.987 165 Y CA -0.320 57.846 58.100 0.110 0.000 1.044 165 Y CB 2.131 40.715 38.460 0.206 0.000 1.245 165 Y HN 0.525 nan 8.280 nan 0.000 0.461 166 Y N 1.015 121.608 120.300 0.488 0.000 2.477 166 Y HA 0.264 4.814 4.550 -0.000 0.000 0.347 166 Y C -0.968 175.159 175.900 0.379 0.000 0.981 166 Y CA -1.496 56.793 58.100 0.315 0.000 1.033 166 Y CB 1.962 40.485 38.460 0.105 0.000 1.245 166 Y HN 0.639 nan 8.280 nan 0.000 0.455 167 W N 5.195 126.596 121.300 0.168 0.000 2.329 167 W HA 0.656 5.316 4.660 -0.000 0.000 0.312 167 W C -1.847 174.698 176.519 0.043 0.000 1.054 167 W CA -1.004 56.424 57.345 0.138 0.000 1.245 167 W CB 1.408 30.912 29.460 0.075 0.000 1.255 167 W HN 0.304 nan 8.180 nan 0.000 0.436 168 V N 9.420 129.038 119.914 -0.493 0.000 2.334 168 V HA 0.186 4.306 4.120 0.000 0.000 0.267 168 V C -1.600 173.997 176.094 -0.828 0.000 1.040 168 V CA -1.586 60.434 62.300 -0.467 0.000 0.866 168 V CB 0.922 32.590 31.823 -0.257 0.000 1.019 168 V HN 0.364 nan 8.190 nan 0.000 0.468 169 P HA 0.375 nan 4.420 nan 0.000 0.284 169 P C 0.070 177.242 177.300 -0.213 0.000 1.253 169 P CA -0.286 62.621 63.100 -0.322 0.000 0.800 169 P CB 2.459 34.274 31.700 0.191 0.000 0.961 170 L N 1.540 122.691 121.223 -0.120 0.000 2.590 170 L HA 0.315 4.655 4.340 0.000 0.000 0.181 170 L C 1.393 178.396 176.870 0.222 0.000 1.134 170 L CA 0.139 54.933 54.840 -0.077 0.000 0.850 170 L CB -0.808 41.087 42.059 -0.274 0.000 1.172 170 L HN 0.328 nan 8.230 nan 0.000 0.498 171 A N -0.966 121.966 122.820 0.186 0.000 2.407 171 A HA -0.006 4.314 4.320 0.000 0.000 0.248 171 A C 0.538 178.312 177.584 0.316 0.000 1.082 171 A CA -0.015 52.158 52.037 0.228 0.000 0.785 171 A CB -0.007 19.085 19.000 0.153 0.000 1.020 171 A HN 0.357 nan 8.150 nan 0.000 0.489 172 Y N 2.214 122.538 120.300 0.040 0.000 2.181 172 Y HA -0.036 4.514 4.550 0.000 0.000 0.288 172 Y C 1.233 177.119 175.900 -0.024 0.000 1.146 172 Y CA 1.734 59.685 58.100 -0.247 0.000 1.164 172 Y CB 0.011 38.331 38.460 -0.233 0.000 0.982 172 Y HN 0.875 nan 8.280 nan 0.000 0.515 173 S N -2.216 113.474 115.700 -0.016 0.000 2.757 173 S HA 0.180 4.650 4.470 0.000 0.000 0.285 173 S C 0.568 175.165 174.600 -0.005 0.000 1.196 173 S CA -0.345 57.800 58.200 -0.091 0.000 0.856 173 S CB 1.203 64.322 63.200 -0.134 0.000 1.212 173 S HN 0.240 nan 8.310 nan 0.000 0.516 174 E N 0.101 120.268 120.200 -0.056 0.000 2.274 174 E HA -0.072 4.278 4.350 0.000 0.000 0.194 174 E C 1.392 177.978 176.600 -0.024 0.000 0.996 174 E CA 1.648 58.017 56.400 -0.052 0.000 0.840 174 E CB -0.122 29.515 29.700 -0.105 0.000 0.772 174 E HN 0.785 nan 8.360 nan 0.000 0.491 175 T N -2.685 111.866 114.554 -0.005 0.000 2.990 175 T HA 0.040 4.390 4.350 0.000 0.000 0.250 175 T C 0.386 175.108 174.700 0.035 0.000 1.041 175 T CA -0.281 61.825 62.100 0.009 0.000 1.010 175 T CB 0.409 69.280 68.868 0.005 0.000 1.003 175 T HN -0.108 nan 8.240 nan 0.000 0.499 176 D N 1.242 121.685 120.400 0.072 0.000 2.460 176 D HA 0.303 4.943 4.640 0.000 0.000 0.232 176 D C 0.671 177.022 176.300 0.085 0.000 1.079 176 D CA -0.686 53.369 54.000 0.092 0.000 0.864 176 D CB 0.917 41.837 40.800 0.199 0.000 1.048 176 D HN 0.224 nan 8.370 nan 0.000 0.523 177 L N 2.492 123.737 121.223 0.038 0.000 2.645 177 L HA 0.074 4.414 4.340 0.000 0.000 0.235 177 L C 0.772 177.650 176.870 0.014 0.000 1.150 177 L CA 0.187 55.050 54.840 0.039 0.000 0.911 177 L CB -0.438 41.637 42.059 0.028 0.000 1.077 177 L HN 0.254 nan 8.230 nan 0.000 0.438 178 T N 0.810 115.335 114.554 -0.048 0.000 2.871 178 T HA 0.227 4.577 4.350 0.000 0.000 0.296 178 T C 1.260 175.946 174.700 -0.023 0.000 0.998 178 T CA 1.066 63.056 62.100 -0.183 0.000 1.162 178 T CB 0.890 69.423 68.868 -0.558 0.000 0.947 178 T HN 0.636 nan 8.240 nan 0.000 0.536 179 G N 2.048 110.864 108.800 0.026 0.000 2.213 179 G HA2 -0.098 3.862 3.960 0.000 0.000 0.236 179 G HA3 -0.098 3.862 3.960 0.000 0.000 0.236 179 G C 0.379 175.392 174.900 0.189 0.000 0.991 179 G CA -0.014 45.206 45.100 0.200 0.000 0.629 179 G HN 1.162 nan 8.290 nan 0.000 0.517 180 A N -0.466 122.423 122.820 0.114 0.000 2.429 180 A HA 0.633 4.953 4.320 0.000 0.000 0.242 180 A C 0.385 178.014 177.584 0.075 0.000 1.088 180 A CA 0.844 52.924 52.037 0.072 0.000 0.784 180 A CB 0.837 19.870 19.000 0.055 0.000 1.038 180 A HN 1.217 nan 8.150 nan 0.000 0.501 181 V N 1.789 121.725 119.914 0.036 0.000 2.487 181 V HA 0.309 4.429 4.120 0.000 0.000 0.298 181 V C -0.559 175.561 176.094 0.044 0.000 1.028 181 V CA -0.504 61.831 62.300 0.059 0.000 0.860 181 V CB 1.406 33.260 31.823 0.052 0.000 0.991 181 V HN 0.783 nan 8.190 nan 0.000 0.427 182 L N 5.453 126.703 121.223 0.044 0.000 2.283 182 L HA 0.692 5.032 4.340 0.000 0.000 0.287 182 L C 0.520 177.395 176.870 0.009 0.000 1.073 182 L CA 0.198 55.046 54.840 0.014 0.000 0.822 182 L CB 0.741 42.800 42.059 0.001 0.000 1.186 182 L HN 0.740 nan 8.230 nan 0.000 0.436 183 A N 4.258 127.073 122.820 -0.007 0.000 2.786 183 A HA 0.486 4.806 4.320 0.000 0.000 0.346 183 A C 0.060 177.618 177.584 -0.044 0.000 1.265 183 A CA -0.440 51.590 52.037 -0.011 0.000 0.858 183 A CB -0.570 18.433 19.000 0.005 0.000 1.118 183 A HN 0.832 nan 8.150 nan 0.000 0.482 184 N N 0.550 119.219 118.700 -0.051 0.000 2.166 184 N HA 0.041 4.781 4.740 0.000 0.000 0.213 184 N C -0.123 175.357 175.510 -0.049 0.000 1.222 184 N CA 0.009 53.018 53.050 -0.068 0.000 0.900 184 N CB 0.379 38.797 38.487 -0.116 0.000 1.055 184 N HN 0.288 nan 8.380 nan 0.000 0.515 185 V N 2.701 122.595 119.914 -0.033 0.000 2.370 185 V HA 0.278 4.398 4.120 0.000 0.000 0.257 185 V C -1.500 174.582 176.094 -0.019 0.000 1.064 185 V CA -1.540 60.746 62.300 -0.023 0.000 0.975 185 V CB 1.016 32.830 31.823 -0.015 0.000 1.067 185 V HN -0.025 nan 8.190 nan 0.000 0.485 186 P HA -0.135 nan 4.420 nan 0.000 0.220 186 P C 1.705 178.997 177.300 -0.014 0.000 1.144 186 P CA 2.011 65.102 63.100 -0.015 0.000 0.800 186 P CB 0.171 31.864 31.700 -0.011 0.000 0.772 187 Q N 0.185 119.977 119.800 -0.013 0.000 1.917 187 Q HA -0.103 4.237 4.340 0.000 0.000 0.205 187 Q C 1.387 177.377 176.000 -0.018 0.000 0.988 187 Q CA 1.828 57.623 55.803 -0.014 0.000 0.851 187 Q CB -1.696 27.035 28.738 -0.012 0.000 0.916 187 Q HN 0.448 nan 8.270 nan 0.000 0.424 188 S N 0.700 116.390 115.700 -0.018 0.000 2.499 188 S HA 0.578 5.048 4.470 0.000 0.000 0.279 188 S C -0.482 174.104 174.600 -0.024 0.000 1.219 188 S CA -1.024 57.162 58.200 -0.024 0.000 1.062 188 S CB 1.368 64.555 63.200 -0.022 0.000 0.978 188 S HN 0.417 nan 8.310 nan 0.000 0.489 189 K N 2.434 122.814 120.400 -0.033 0.000 2.087 189 K HA 0.356 4.676 4.320 0.000 0.000 0.255 189 K C 0.422 176.993 176.600 -0.048 0.000 0.988 189 K CA -0.475 55.793 56.287 -0.031 0.000 0.915 189 K CB 0.712 33.192 32.500 -0.034 0.000 1.043 189 K HN 0.747 nan 8.250 nan 0.000 0.457 190 Q N 0.765 120.544 119.800 -0.034 0.000 2.316 190 Q HA 0.392 4.732 4.340 0.000 0.000 0.215 190 Q C -0.243 175.678 176.000 -0.132 0.000 1.020 190 Q CA -0.456 55.291 55.803 -0.093 0.000 0.970 190 Q CB 0.942 29.712 28.738 0.054 0.000 1.187 190 Q HN 0.364 nan 8.270 nan 0.000 0.546 191 R N 0.523 120.872 120.500 -0.250 0.000 2.522 191 R HA 0.411 4.751 4.340 0.000 0.000 0.283 191 R C -2.207 173.963 176.300 -0.217 0.000 1.074 191 R CA -0.624 55.373 56.100 -0.173 0.000 0.925 191 R CB 0.993 31.223 30.300 -0.117 0.000 1.205 191 R HN 0.507 nan 8.270 nan 0.000 0.436 192 L N 4.162 125.269 121.223 -0.193 0.000 2.318 192 L HA 0.495 4.835 4.340 0.000 0.000 0.277 192 L C -1.021 175.734 176.870 -0.190 0.000 1.008 192 L CA -0.190 54.510 54.840 -0.233 0.000 0.846 192 L CB 1.240 43.013 42.059 -0.477 0.000 1.220 192 L HN 0.588 nan 8.230 nan 0.000 0.423 193 K N 5.447 125.759 120.400 -0.146 0.000 2.183 193 K HA 0.632 4.952 4.320 0.000 0.000 0.274 193 K C -1.538 174.923 176.600 -0.232 0.000 1.009 193 K CA -0.516 55.688 56.287 -0.138 0.000 0.888 193 K CB 0.776 33.239 32.500 -0.062 0.000 1.078 193 K HN 0.697 nan 8.250 nan 0.000 0.459 194 L N 4.190 125.249 121.223 -0.272 0.000 2.349 194 L HA 0.375 4.715 4.340 0.000 0.000 0.278 194 L C -0.613 176.007 176.870 -0.416 0.000 0.996 194 L CA -0.617 53.927 54.840 -0.493 0.000 0.825 194 L CB 1.947 43.552 42.059 -0.757 0.000 1.243 194 L HN 0.622 nan 8.230 nan 0.000 0.412 195 E N 3.618 123.567 120.200 -0.419 0.000 2.073 195 E HA 0.377 4.727 4.350 0.000 0.000 0.269 195 E C -1.043 175.391 176.600 -0.276 0.000 0.917 195 E CA -0.452 55.815 56.400 -0.221 0.000 0.757 195 E CB 1.303 30.919 29.700 -0.140 0.000 1.111 195 E HN 0.260 nan 8.360 nan 0.000 0.410 196 F N 1.317 121.272 119.950 0.008 0.000 2.378 196 F HA 0.365 4.892 4.527 0.000 0.000 0.319 196 F C 1.167 176.993 175.800 0.044 0.000 1.155 196 F CA -0.642 57.386 58.000 0.047 0.000 1.157 196 F CB 0.578 39.687 39.000 0.182 0.000 1.252 196 F HN 0.381 nan 8.300 nan 0.000 0.550 197 A N 1.546 124.524 122.820 0.262 0.000 2.386 197 A HA 0.444 4.764 4.320 0.000 0.000 0.246 197 A C -0.292 177.361 177.584 0.114 0.000 1.089 197 A CA -0.155 51.987 52.037 0.176 0.000 0.790 197 A CB -0.084 19.056 19.000 0.235 0.000 1.042 197 A HN 0.892 nan 8.150 nan 0.000 0.497 198 N N -0.997 117.814 118.700 0.185 0.000 3.316 198 N HA 0.220 4.960 4.740 0.000 0.000 0.300 198 N C -0.212 175.531 175.510 0.387 0.000 1.567 198 N CA -0.746 52.440 53.050 0.227 0.000 0.821 198 N CB 0.262 38.859 38.487 0.184 0.000 1.748 198 N HN 0.297 nan 8.380 nan 0.000 0.603 199 N N -0.567 118.384 118.700 0.418 0.000 2.573 199 N HA -0.019 4.721 4.740 0.000 0.000 0.187 199 N C -0.077 175.619 175.510 0.311 0.000 1.107 199 N CA 0.617 53.942 53.050 0.458 0.000 0.918 199 N CB -0.522 38.220 38.487 0.425 0.000 0.966 199 N HN 0.562 nan 8.380 nan 0.000 0.448 200 N N -0.895 117.927 118.700 0.204 0.000 2.356 200 N HA -0.021 4.719 4.740 0.000 0.000 0.178 200 N C 1.455 177.027 175.510 0.103 0.000 1.075 200 N CA 0.723 53.863 53.050 0.149 0.000 0.889 200 N CB 0.426 38.986 38.487 0.122 0.000 0.999 200 N HN 0.242 nan 8.380 nan 0.000 0.464 201 T N -3.095 111.504 114.554 0.074 0.000 3.000 201 T HA 0.319 4.669 4.350 0.000 0.000 0.248 201 T C 1.826 176.493 174.700 -0.054 0.000 1.034 201 T CA 0.110 62.235 62.100 0.041 0.000 1.060 201 T CB 0.114 69.026 68.868 0.073 0.000 0.983 201 T HN 0.036 nan 8.240 nan 0.000 0.482 202 A N 0.776 123.453 122.820 -0.240 0.000 2.119 202 A HA 0.435 4.755 4.320 0.000 0.000 0.216 202 A C 0.097 177.243 177.584 -0.731 0.000 1.152 202 A CA 0.213 51.893 52.037 -0.594 0.000 0.708 202 A CB -0.528 17.888 19.000 -0.974 0.000 0.805 202 A HN 0.525 nan 8.150 nan 0.000 0.460 203 F N -0.558 119.451 119.950 0.098 0.000 2.460 203 F HA 0.663 5.190 4.527 0.000 0.000 0.341 203 F C 0.243 176.077 175.800 0.056 0.000 1.130 203 F CA -1.526 56.515 58.000 0.068 0.000 0.962 203 F CB 1.279 40.298 39.000 0.032 0.000 1.171 203 F HN 0.077 nan 8.300 nan 0.000 0.436 204 A N 2.099 125.035 122.820 0.193 0.000 2.304 204 A HA 0.870 5.190 4.320 0.000 0.000 0.323 204 A C -0.048 177.593 177.584 0.095 0.000 1.195 204 A CA -0.519 51.585 52.037 0.112 0.000 0.826 204 A CB 0.593 19.627 19.000 0.057 0.000 1.184 204 A HN 0.938 nan 8.150 nan 0.000 0.496 205 A N 1.738 124.601 122.820 0.073 0.000 2.346 205 A HA 0.524 4.844 4.320 0.000 0.000 0.252 205 A C 0.432 178.033 177.584 0.028 0.000 1.089 205 A CA -0.303 51.761 52.037 0.045 0.000 0.797 205 A CB -0.025 18.999 19.000 0.041 0.000 1.047 205 A HN 1.195 nan 8.150 nan 0.000 0.494 206 V N 1.168 121.088 119.914 0.011 0.000 2.694 206 V HA 0.354 4.474 4.120 0.000 0.000 0.306 206 V C 1.715 177.813 176.094 0.007 0.000 1.054 206 V CA 1.871 64.174 62.300 0.004 0.000 1.161 206 V CB 0.003 31.822 31.823 -0.007 0.000 0.916 206 V HN 1.973 nan 8.190 nan 0.000 0.490 207 G N 3.229 112.032 108.800 0.005 0.000 2.234 207 G HA2 -0.151 3.809 3.960 0.000 0.000 0.260 207 G HA3 -0.151 3.809 3.960 0.000 0.000 0.260 207 G C 0.427 175.331 174.900 0.007 0.000 0.987 207 G CA 0.329 45.430 45.100 0.002 0.000 0.625 207 G HN 1.517 nan 8.290 nan 0.000 0.532 208 A N -0.219 122.611 122.820 0.017 0.000 2.271 208 A HA 0.657 4.977 4.320 0.000 0.000 0.288 208 A C 0.510 178.109 177.584 0.026 0.000 1.094 208 A CA 0.138 52.189 52.037 0.023 0.000 0.828 208 A CB 0.381 19.401 19.000 0.034 0.000 1.091 208 A HN 0.537 nan 8.150 nan 0.000 0.493 209 N N 1.026 119.745 118.700 0.032 0.000 2.452 209 N HA 0.146 4.886 4.740 0.000 0.000 0.266 209 N C -1.714 173.817 175.510 0.034 0.000 1.175 209 N CA -1.490 51.593 53.050 0.055 0.000 0.945 209 N CB 1.016 39.538 38.487 0.059 0.000 1.063 209 N HN 0.333 nan 8.380 nan 0.000 0.472 210 P HA -0.030 nan 4.420 nan 0.000 0.255 210 P C 1.577 178.704 177.300 -0.288 0.000 1.248 210 P CA -0.093 62.936 63.100 -0.119 0.000 0.807 210 P CB 0.490 32.098 31.700 -0.154 0.000 1.150 211 L N 1.634 122.694 121.223 -0.272 0.000 2.030 211 L HA -0.207 4.133 4.340 0.000 0.000 0.222 211 L C 1.825 178.504 176.870 -0.320 0.000 1.082 211 L CA 2.216 56.775 54.840 -0.468 0.000 0.785 211 L CB -0.914 41.093 42.059 -0.085 0.000 0.895 211 L HN -0.082 nan 8.230 nan 0.000 0.439 212 E N -0.232 119.933 120.200 -0.059 0.000 2.474 212 E HA 0.274 4.624 4.350 0.000 0.000 0.195 212 E C 0.725 177.354 176.600 0.047 0.000 1.039 212 E CA 0.551 57.003 56.400 0.086 0.000 0.881 212 E CB 0.007 29.789 29.700 0.137 0.000 0.970 212 E HN 0.578 nan 8.360 nan 0.000 0.486 213 A N 0.900 123.699 122.820 -0.035 0.000 2.271 213 A HA 0.472 4.792 4.320 0.000 0.000 0.288 213 A C 1.111 178.661 177.584 -0.057 0.000 1.094 213 A CA -0.413 51.598 52.037 -0.043 0.000 0.828 213 A CB 0.509 19.490 19.000 -0.032 0.000 1.091 213 A HN 0.044 nan 8.150 nan 0.000 0.493 214 I N -1.542 118.986 120.570 -0.069 0.000 3.039 214 I HA 0.117 4.287 4.170 0.000 0.000 0.270 214 I C -0.379 175.551 176.117 -0.312 0.000 1.150 214 I CA 0.660 61.884 61.300 -0.126 0.000 1.448 214 I CB 0.002 37.989 38.000 -0.023 0.000 1.197 214 I HN 0.580 nan 8.210 nan 0.000 0.450 215 Y N 0.346 120.687 120.300 0.068 0.000 2.499 215 Y HA 0.571 5.121 4.550 0.000 0.000 0.347 215 Y C -0.263 175.701 175.900 0.106 0.000 0.987 215 Y CA -0.787 57.380 58.100 0.111 0.000 1.044 215 Y CB 1.726 40.302 38.460 0.193 0.000 1.245 215 Y HN -0.066 nan 8.280 nan 0.000 0.461 216 Q N 1.368 121.292 119.800 0.207 0.000 2.345 216 Q HA 0.760 5.100 4.340 0.000 0.000 0.275 216 Q C -0.982 175.073 176.000 0.091 0.000 1.063 216 Q CA -0.616 55.259 55.803 0.121 0.000 0.819 216 Q CB 2.637 31.402 28.738 0.045 0.000 1.356 216 Q HN 0.972 nan 8.270 nan 0.000 0.418 217 G N 0.413 109.243 108.800 0.049 0.000 2.320 217 G HA2 0.365 4.325 3.960 0.000 0.000 0.297 217 G HA3 0.365 4.325 3.960 0.000 0.000 0.297 217 G C -0.337 174.532 174.900 -0.051 0.000 1.344 217 G CA -0.132 44.969 45.100 0.001 0.000 0.851 217 G HN 0.706 nan 8.290 nan 0.000 0.567 218 A N -0.873 121.886 122.820 -0.101 0.000 2.125 218 A HA 0.353 4.673 4.320 0.000 0.000 0.219 218 A C 2.195 179.561 177.584 -0.362 0.000 1.156 218 A CA 2.593 54.524 52.037 -0.177 0.000 0.671 218 A CB -0.398 18.501 19.000 -0.169 0.000 0.794 218 A HN 1.960 nan 8.150 nan 0.000 0.459 219 G N -1.667 106.923 108.800 -0.350 0.000 3.189 219 G HA2 0.337 4.297 3.960 0.000 0.000 0.225 219 G HA3 0.337 4.297 3.960 0.000 0.000 0.225 219 G C 1.296 176.097 174.900 -0.165 0.000 1.159 219 G CA 0.831 45.667 45.100 -0.441 0.000 0.763 219 G HN 0.591 nan 8.290 nan 0.000 0.549 220 A N 1.455 124.215 122.820 -0.100 0.000 1.917 220 A HA 0.079 4.399 4.320 0.000 0.000 0.219 220 A C 2.749 180.319 177.584 -0.024 0.000 1.182 220 A CA 2.281 54.299 52.037 -0.031 0.000 0.633 220 A CB -0.695 18.353 19.000 0.080 0.000 0.819 220 A HN 0.803 nan 8.150 nan 0.000 0.448 221 A N -0.686 122.150 122.820 0.026 0.000 2.024 221 A HA -0.142 4.178 4.320 0.000 0.000 0.220 221 A C 1.358 178.950 177.584 0.014 0.000 1.164 221 A CA 1.878 53.945 52.037 0.051 0.000 0.643 221 A CB -0.388 18.656 19.000 0.074 0.000 0.806 221 A HN 0.446 nan 8.150 nan 0.000 0.451 222 D N -1.437 118.963 120.400 -0.001 0.000 2.363 222 D HA 0.185 4.825 4.640 0.000 0.000 0.214 222 D C -0.140 176.042 176.300 -0.197 0.000 1.093 222 D CA -0.120 53.849 54.000 -0.052 0.000 0.837 222 D CB -0.215 40.590 40.800 0.009 0.000 0.948 222 D HN 0.313 nan 8.370 nan 0.000 0.507 223 C N 1.758 120.818 119.300 -0.401 0.000 2.539 223 C HA 0.559 5.019 4.460 0.000 0.000 0.392 223 C C 0.574 175.091 174.990 -0.788 0.000 1.269 223 C CA -0.563 57.971 59.018 -0.807 0.000 2.250 223 C CB 0.184 26.994 27.740 -1.550 0.000 2.584 223 C HN 0.384 nan 8.230 nan 0.000 0.589 224 E N 0.966 120.812 120.200 -0.591 0.000 2.390 224 E HA 0.487 4.837 4.350 0.000 0.000 0.280 224 E C -1.734 174.846 176.600 -0.033 0.000 0.992 224 E CA -0.662 55.656 56.400 -0.137 0.000 0.790 224 E CB 0.684 30.375 29.700 -0.016 0.000 1.248 224 E HN 0.382 nan 8.360 nan 0.000 0.447 225 F N 1.741 121.821 119.950 0.218 0.000 2.412 225 F HA 0.186 4.713 4.527 0.000 0.000 0.348 225 F C 1.609 177.435 175.800 0.043 0.000 1.102 225 F CA -0.158 57.929 58.000 0.145 0.000 1.196 225 F CB 1.184 40.255 39.000 0.118 0.000 1.144 225 F HN 0.535 nan 8.300 nan 0.000 0.541 226 E N 1.375 121.693 120.200 0.196 0.000 2.140 226 E HA -0.007 4.343 4.350 0.000 0.000 0.191 226 E C 0.033 176.668 176.600 0.057 0.000 0.973 226 E CA 0.779 57.233 56.400 0.090 0.000 0.829 226 E CB 0.040 29.765 29.700 0.042 0.000 0.781 226 E HN 0.744 nan 8.360 nan 0.000 0.466 227 E N -1.028 119.200 120.200 0.047 0.000 2.398 227 E HA 0.478 4.828 4.350 0.000 0.000 0.280 227 E C -1.114 175.325 176.600 -0.269 0.000 1.122 227 E CA -0.473 55.839 56.400 -0.146 0.000 0.873 227 E CB 0.557 30.171 29.700 -0.144 0.000 1.294 227 E HN -0.081 nan 8.360 nan 0.000 0.435 228 I N 0.581 120.736 120.570 -0.692 0.000 2.686 228 I HA 0.704 4.874 4.170 0.000 0.000 0.295 228 I C -0.933 174.711 176.117 -0.788 0.000 1.114 228 I CA -0.982 59.843 61.300 -0.791 0.000 1.038 228 I CB 2.267 39.516 38.000 -1.251 0.000 1.238 228 I HN 0.553 nan 8.210 nan 0.000 0.420 229 S N 4.208 119.659 115.700 -0.415 0.000 2.549 229 S HA 0.777 5.247 4.470 0.000 0.000 0.280 229 S C -1.582 172.938 174.600 -0.134 0.000 1.109 229 S CA -0.433 57.592 58.200 -0.292 0.000 0.905 229 S CB 1.456 64.533 63.200 -0.206 0.000 1.081 229 S HN 0.482 nan 8.310 nan 0.000 0.477 230 Y N -0.106 120.100 120.300 -0.157 0.000 2.553 230 Y HA 0.832 5.382 4.550 -0.000 0.000 0.347 230 Y C -0.894 174.974 175.900 -0.053 0.000 1.019 230 Y CA -0.845 57.218 58.100 -0.061 0.000 1.032 230 Y CB 1.438 39.918 38.460 0.033 0.000 1.284 230 Y HN 0.441 nan 8.280 nan 0.000 0.466 231 T N 2.876 117.543 114.554 0.188 0.000 2.928 231 T HA 0.501 4.851 4.350 0.000 0.000 0.296 231 T C -1.459 173.336 174.700 0.159 0.000 1.000 231 T CA -0.652 61.477 62.100 0.048 0.000 0.989 231 T CB 1.435 70.270 68.868 -0.055 0.000 1.005 231 T HN 0.624 nan 8.240 nan 0.000 0.442 232 V N 4.276 124.265 119.914 0.125 0.000 2.370 232 V HA 0.452 4.572 4.120 0.000 0.000 0.279 232 V C -1.051 175.083 176.094 0.067 0.000 1.029 232 V CA -0.720 61.688 62.300 0.179 0.000 0.870 232 V CB 0.557 32.489 31.823 0.182 0.000 0.984 232 V HN 0.797 nan 8.190 nan 0.000 0.451 233 Y N 3.096 123.578 120.300 0.303 0.000 2.341 233 Y HA 0.501 5.051 4.550 -0.000 0.000 0.337 233 Y C 0.324 176.403 175.900 0.299 0.000 1.014 233 Y CA -0.331 57.938 58.100 0.281 0.000 1.111 233 Y CB 1.675 40.297 38.460 0.269 0.000 1.194 233 Y HN 0.571 nan 8.280 nan 0.000 0.462 234 Q N 2.160 122.199 119.800 0.398 0.000 2.307 234 Q HA 0.458 4.798 4.340 0.000 0.000 0.262 234 Q C -0.925 175.204 176.000 0.215 0.000 0.961 234 Q CA -0.574 55.346 55.803 0.194 0.000 0.882 234 Q CB 1.332 30.215 28.738 0.243 0.000 1.264 234 Q HN 0.660 nan 8.270 nan 0.000 0.446 235 S N 4.167 119.901 115.700 0.056 0.000 2.442 235 S HA 0.653 5.123 4.470 0.000 0.000 0.297 235 S C -1.389 173.283 174.600 0.120 0.000 1.131 235 S CA -0.344 57.928 58.200 0.121 0.000 1.092 235 S CB 0.283 63.666 63.200 0.305 0.000 0.998 235 S HN 0.569 nan 8.310 nan 0.000 0.478 236 Y N 1.967 122.258 120.300 -0.015 0.000 2.705 236 Y HA 0.705 5.255 4.550 -0.000 0.000 0.332 236 Y C -1.937 173.962 175.900 -0.002 0.000 1.221 236 Y CA -1.552 56.534 58.100 -0.024 0.000 1.059 236 Y CB 0.823 39.268 38.460 -0.025 0.000 1.298 236 Y HN 0.422 nan 8.280 nan 0.000 0.459 237 L N 3.257 124.598 121.223 0.198 0.000 2.305 237 L HA 0.446 4.786 4.340 0.000 0.000 0.284 237 L C -0.898 176.123 176.870 0.253 0.000 1.013 237 L CA -0.768 54.137 54.840 0.108 0.000 0.819 237 L CB 1.392 43.499 42.059 0.079 0.000 1.227 237 L HN 0.815 nan 8.230 nan 0.000 0.417 238 D N 2.218 122.749 120.400 0.218 0.000 2.506 238 D HA 0.188 4.828 4.640 0.000 0.000 0.254 238 D C -0.421 176.000 176.300 0.202 0.000 1.089 238 D CA -0.604 53.560 54.000 0.273 0.000 1.050 238 D CB 1.125 42.127 40.800 0.337 0.000 1.221 238 D HN 0.504 nan 8.370 nan 0.000 0.589 239 Q N -0.364 119.551 119.800 0.192 0.000 2.453 239 Q HA -0.161 4.179 4.340 0.000 0.000 0.330 239 Q C -0.458 175.642 176.000 0.166 0.000 1.417 239 Q CA 0.135 56.036 55.803 0.163 0.000 0.902 239 Q CB -1.576 27.239 28.738 0.129 0.000 1.154 239 Q HN 0.415 nan 8.270 nan 0.000 0.395 240 L N 1.827 123.187 121.223 0.229 0.000 2.485 240 L HA 0.208 4.548 4.340 0.000 0.000 0.275 240 L C -1.174 175.796 176.870 0.167 0.000 1.207 240 L CA -1.461 53.526 54.840 0.244 0.000 0.855 240 L CB -0.295 41.981 42.059 0.362 0.000 1.114 240 L HN 0.093 nan 8.230 nan 0.000 0.485 241 P HA 0.117 nan 4.420 nan 0.000 0.271 241 P C -0.750 176.488 177.300 -0.102 0.000 1.216 241 P CA -0.169 62.932 63.100 0.001 0.000 0.776 241 P CB 1.319 33.033 31.700 0.024 0.000 0.881 242 V N 0.280 120.074 119.914 -0.200 0.000 2.919 242 V HA 1.000 5.120 4.120 0.000 0.000 0.316 242 V C 0.082 176.090 176.094 -0.143 0.000 1.077 242 V CA -0.463 61.657 62.300 -0.300 0.000 0.977 242 V CB 1.579 33.136 31.823 -0.443 0.000 1.039 242 V HN 0.793 nan 8.190 nan 0.000 0.441 243 G N 0.565 109.298 108.800 -0.111 0.000 2.975 243 G HA2 0.583 4.543 3.960 0.000 0.000 0.291 243 G HA3 0.583 4.543 3.960 0.000 0.000 0.291 243 G C 0.346 175.220 174.900 -0.044 0.000 1.334 243 G CA 0.283 45.349 45.100 -0.057 0.000 0.843 243 G HN 1.187 nan 8.290 nan 0.000 0.548 244 Q N -1.872 117.914 119.800 -0.023 0.000 2.135 244 Q HA -0.096 4.244 4.340 0.000 0.000 0.204 244 Q C 2.067 178.064 176.000 -0.005 0.000 0.981 244 Q CA 2.583 58.378 55.803 -0.014 0.000 0.856 244 Q CB -1.548 27.186 28.738 -0.007 0.000 0.902 244 Q HN 1.475 nan 8.270 nan 0.000 0.425 245 N N -0.531 118.170 118.700 0.002 0.000 2.313 245 N HA 0.485 5.225 4.740 0.000 0.000 0.207 245 N C 1.285 176.814 175.510 0.031 0.000 1.141 245 N CA 0.956 54.016 53.050 0.017 0.000 0.830 245 N CB -0.124 38.376 38.487 0.022 0.000 1.008 245 N HN 1.440 nan 8.380 nan 0.000 0.481 246 G N -0.559 108.246 108.800 0.009 0.000 2.466 246 G HA2 -0.159 3.801 3.960 0.000 0.000 0.218 246 G HA3 -0.159 3.801 3.960 0.000 0.000 0.218 246 G C -0.620 174.273 174.900 -0.011 0.000 1.237 246 G CA -0.332 44.779 45.100 0.019 0.000 0.954 246 G HN 0.541 nan 8.290 nan 0.000 0.580 247 Y N 0.829 121.140 120.300 0.018 0.000 2.526 247 Y HA 0.440 4.990 4.550 0.000 0.000 0.330 247 Y C 1.525 177.436 175.900 0.018 0.000 1.156 247 Y CA 0.276 58.388 58.100 0.020 0.000 1.419 247 Y CB 0.377 38.851 38.460 0.024 0.000 1.250 247 Y HN 0.417 nan 8.280 nan 0.000 0.540 248 I N 6.089 126.734 120.570 0.124 0.000 2.379 248 I HA 0.170 4.340 4.170 0.000 0.000 0.290 248 I C -0.577 175.603 176.117 0.104 0.000 1.063 248 I CA 0.220 61.570 61.300 0.083 0.000 1.351 248 I CB 0.009 38.035 38.000 0.044 0.000 1.410 248 I HN 0.365 nan 8.210 nan 0.000 0.505 249 L N 8.633 129.906 121.223 0.082 0.000 2.455 249 L HA 0.453 4.793 4.340 0.000 0.000 0.264 249 L C -2.485 174.409 176.870 0.039 0.000 0.968 249 L CA -1.848 53.032 54.840 0.067 0.000 0.827 249 L CB 2.556 44.657 42.059 0.070 0.000 1.317 249 L HN 0.360 nan 8.230 nan 0.000 0.407 250 P HA 0.146 nan 4.420 nan 0.000 0.271 250 P C 0.640 177.943 177.300 0.005 0.000 1.380 250 P CA -0.180 62.926 63.100 0.009 0.000 0.992 250 P CB 0.663 32.364 31.700 0.002 0.000 1.230 251 L N 2.891 124.117 121.223 0.005 0.000 2.131 251 L HA -0.136 4.204 4.340 0.000 0.000 0.210 251 L C 2.384 179.248 176.870 -0.009 0.000 1.092 251 L CA 1.236 56.078 54.840 0.004 0.000 0.759 251 L CB -0.550 41.514 42.059 0.008 0.000 0.903 251 L HN 0.279 nan 8.230 nan 0.000 0.435 252 I N -0.346 120.209 120.570 -0.025 0.000 2.286 252 I HA -0.216 3.954 4.170 0.000 0.000 0.245 252 I C 2.056 178.132 176.117 -0.069 0.000 1.104 252 I CA 0.947 62.218 61.300 -0.048 0.000 1.397 252 I CB -0.364 37.598 38.000 -0.064 0.000 1.072 252 I HN 0.190 nan 8.210 nan 0.000 0.417 253 D N 1.283 121.642 120.400 -0.068 0.000 2.116 253 D HA -0.163 4.477 4.640 0.000 0.000 0.193 253 D C 2.159 178.439 176.300 -0.034 0.000 0.998 253 D CA 1.439 55.393 54.000 -0.077 0.000 0.836 253 D CB -0.315 40.457 40.800 -0.046 0.000 0.951 253 D HN 0.273 nan 8.370 nan 0.000 0.449 254 L N -0.067 121.154 121.223 -0.003 0.000 2.552 254 L HA 0.035 4.375 4.340 0.000 0.000 0.227 254 L C 1.402 178.294 176.870 0.036 0.000 1.146 254 L CA 0.475 55.332 54.840 0.029 0.000 0.858 254 L CB 0.103 42.180 42.059 0.030 0.000 0.969 254 L HN -0.127 nan 8.230 nan 0.000 0.451 255 S N -1.635 114.071 115.700 0.010 0.000 2.578 255 S HA 0.134 4.604 4.470 0.000 0.000 0.231 255 S C 0.520 175.117 174.600 -0.006 0.000 0.994 255 S CA -0.156 58.051 58.200 0.011 0.000 0.956 255 S CB 0.476 63.678 63.200 0.004 0.000 0.870 255 S HN 0.210 nan 8.310 nan 0.000 0.494 256 T N 2.518 117.058 114.554 -0.024 0.000 2.855 256 T HA 0.547 4.897 4.350 0.000 0.000 0.281 256 T C -0.484 174.209 174.700 -0.012 0.000 1.007 256 T CA -0.453 61.615 62.100 -0.053 0.000 1.009 256 T CB 1.290 70.055 68.868 -0.172 0.000 0.983 256 T HN 0.100 nan 8.240 nan 0.000 0.455 257 L N 3.222 124.434 121.223 -0.018 0.000 2.289 257 L HA 0.456 4.796 4.340 0.000 0.000 0.285 257 L C -0.922 176.022 176.870 0.125 0.000 1.049 257 L CA -1.054 53.750 54.840 -0.060 0.000 0.804 257 L CB 0.652 42.567 42.059 -0.241 0.000 1.195 257 L HN 0.627 nan 8.230 nan 0.000 0.428 258 Y N 4.455 124.797 120.300 0.069 0.000 2.402 258 Y HA 0.471 5.021 4.550 0.000 0.000 0.332 258 Y C -0.859 174.986 175.900 -0.093 0.000 0.960 258 Y CA -1.231 56.966 58.100 0.161 0.000 1.228 258 Y CB 0.589 39.275 38.460 0.377 0.000 1.120 258 Y HN 0.522 nan 8.280 nan 0.000 0.491 259 N N 5.075 123.343 118.700 -0.721 0.000 2.265 259 N HA 0.533 5.273 4.740 0.000 0.000 0.300 259 N C -1.895 173.107 175.510 -0.848 0.000 1.148 259 N CA -0.628 51.919 53.050 -0.839 0.000 0.772 259 N CB 2.304 40.267 38.487 -0.872 0.000 1.434 259 N HN 0.478 nan 8.380 nan 0.000 0.481 260 L N 0.850 121.781 121.223 -0.487 0.000 2.346 260 L HA 0.507 4.847 4.340 0.000 0.000 0.276 260 L C 0.096 176.965 176.870 -0.001 0.000 1.006 260 L CA -0.176 54.556 54.840 -0.179 0.000 0.817 260 L CB 1.314 43.227 42.059 -0.244 0.000 1.272 260 L HN 0.458 nan 8.230 nan 0.000 0.421 261 E N 2.072 122.414 120.200 0.238 0.000 2.390 261 E HA 0.466 4.816 4.350 0.000 0.000 0.277 261 E C -1.432 175.272 176.600 0.174 0.000 0.939 261 E CA -0.906 55.629 56.400 0.225 0.000 0.769 261 E CB 2.853 32.761 29.700 0.346 0.000 1.251 261 E HN 0.640 nan 8.360 nan 0.000 0.450 262 N N -0.014 118.720 118.700 0.056 0.000 2.405 262 N HA 0.539 5.279 4.740 0.000 0.000 0.285 262 N C -1.128 174.420 175.510 0.065 0.000 1.262 262 N CA -0.578 52.432 53.050 -0.066 0.000 0.773 262 N CB 1.987 40.319 38.487 -0.259 0.000 1.490 262 N HN 0.485 nan 8.380 nan 0.000 0.486 263 S N -1.378 114.368 115.700 0.077 0.000 2.688 263 S HA 0.893 5.363 4.470 0.000 0.000 0.275 263 S C -1.554 173.121 174.600 0.125 0.000 1.175 263 S CA -0.876 57.397 58.200 0.122 0.000 0.818 263 S CB 1.268 64.572 63.200 0.172 0.000 1.157 263 S HN 1.099 nan 8.310 nan 0.000 0.482 264 A N 1.032 123.928 122.820 0.128 0.000 2.422 264 A HA 0.822 5.142 4.320 0.000 0.000 0.302 264 A C -1.354 176.312 177.584 0.137 0.000 1.041 264 A CA -0.740 51.379 52.037 0.137 0.000 0.708 264 A CB 1.598 20.679 19.000 0.135 0.000 1.257 264 A HN 0.810 nan 8.150 nan 0.000 0.414 265 Q N 0.694 120.595 119.800 0.168 0.000 2.359 265 Q HA 0.800 5.140 4.340 0.000 0.000 0.274 265 Q C -0.681 175.464 176.000 0.242 0.000 1.074 265 Q CA -0.580 55.364 55.803 0.235 0.000 0.810 265 Q CB 1.986 30.916 28.738 0.321 0.000 1.342 265 Q HN 1.248 nan 8.270 nan 0.000 0.427 266 A N -0.360 122.605 122.820 0.242 0.000 2.486 266 A HA 0.935 5.255 4.320 0.000 0.000 0.289 266 A C 0.355 178.058 177.584 0.198 0.000 1.176 266 A CA -0.299 51.793 52.037 0.091 0.000 0.757 266 A CB 1.400 20.430 19.000 0.051 0.000 1.337 266 A HN 1.483 nan 8.150 nan 0.000 0.423 267 G N -1.091 107.730 108.800 0.035 0.000 2.151 267 G HA2 0.019 3.979 3.960 0.000 0.000 0.156 267 G HA3 0.019 3.979 3.960 0.000 0.000 0.156 267 G C -0.446 174.499 174.900 0.074 0.000 1.017 267 G CA -0.037 45.145 45.100 0.138 0.000 0.686 267 G HN 0.753 nan 8.290 nan 0.000 0.503 268 L N 1.178 122.237 121.223 -0.273 0.000 2.395 268 L HA 0.750 5.090 4.340 0.000 0.000 0.269 268 L C 0.614 177.419 176.870 -0.108 0.000 1.133 268 L CA 0.161 54.807 54.840 -0.324 0.000 0.812 268 L CB 1.572 43.284 42.059 -0.578 0.000 1.125 268 L HN 0.172 nan 8.230 nan 0.000 0.452 269 T N 1.700 116.217 114.554 -0.062 0.000 2.952 269 T HA 0.375 4.725 4.350 0.000 0.000 0.305 269 T C -2.678 171.994 174.700 -0.046 0.000 1.064 269 T CA -1.377 60.703 62.100 -0.034 0.000 1.008 269 T CB 1.889 70.754 68.868 -0.005 0.000 1.078 269 T HN 0.207 nan 8.240 nan 0.000 0.459 270 P HA 0.061 nan 4.420 nan 0.000 0.261 270 P C 0.387 177.659 177.300 -0.047 0.000 1.173 270 P CA 0.472 63.548 63.100 -0.041 0.000 0.760 270 P CB 0.134 31.819 31.700 -0.025 0.000 0.783 271 N N -0.878 117.779 118.700 -0.072 0.000 2.778 271 N HA -0.142 4.598 4.740 0.000 0.000 0.249 271 N C -0.578 174.893 175.510 -0.064 0.000 1.069 271 N CA 0.747 53.754 53.050 -0.071 0.000 0.831 271 N CB -1.650 36.818 38.487 -0.032 0.000 1.142 271 N HN 0.190 nan 8.380 nan 0.000 0.573 272 V N 1.068 120.941 119.914 -0.067 0.000 2.513 272 V HA 0.233 4.353 4.120 0.000 0.000 0.299 272 V C 0.148 176.211 176.094 -0.052 0.000 1.035 272 V CA -0.821 61.457 62.300 -0.037 0.000 0.889 272 V CB 2.107 33.927 31.823 -0.005 0.000 0.988 272 V HN -0.050 nan 8.190 nan 0.000 0.440 273 D N 3.312 123.691 120.400 -0.035 0.000 2.434 273 D HA 0.123 4.763 4.640 0.000 0.000 0.252 273 D C -0.549 175.760 176.300 0.015 0.000 1.185 273 D CA 0.471 54.448 54.000 -0.040 0.000 0.886 273 D CB 0.442 41.241 40.800 -0.001 0.000 1.148 273 D HN 0.352 nan 8.370 nan 0.000 0.483 274 F N 3.599 123.455 119.950 -0.156 0.000 2.385 274 F HA 0.325 4.852 4.527 0.000 0.000 0.360 274 F C -0.694 175.048 175.800 -0.096 0.000 1.122 274 F CA -0.752 57.171 58.000 -0.128 0.000 1.090 274 F CB 0.781 39.676 39.000 -0.174 0.000 1.150 274 F HN 0.001 nan 8.300 nan 0.000 0.472 275 V N 6.876 126.505 119.914 -0.476 0.000 2.417 275 V HA 0.429 4.549 4.120 0.000 0.000 0.291 275 V C -0.618 175.228 176.094 -0.413 0.000 1.024 275 V CA -0.909 61.198 62.300 -0.322 0.000 0.861 275 V CB 1.445 33.154 31.823 -0.190 0.000 0.985 275 V HN 0.497 nan 8.190 nan 0.000 0.436 276 V N 5.038 124.816 119.914 -0.227 0.000 2.334 276 V HA 0.339 4.459 4.120 0.000 0.000 0.281 276 V C 0.055 176.026 176.094 -0.205 0.000 1.016 276 V CA -0.724 61.452 62.300 -0.206 0.000 0.832 276 V CB 1.298 33.065 31.823 -0.093 0.000 0.999 276 V HN 0.824 nan 8.190 nan 0.000 0.439 277 Q N 3.030 122.718 119.800 -0.188 0.000 2.364 277 Q HA 0.275 4.615 4.340 0.000 0.000 0.267 277 Q C -0.821 175.024 176.000 -0.259 0.000 0.999 277 Q CA 0.124 55.836 55.803 -0.152 0.000 0.886 277 Q CB 0.975 29.653 28.738 -0.099 0.000 1.243 277 Q HN 0.630 nan 8.270 nan 0.000 0.415 278 Y N 0.067 120.253 120.300 -0.189 0.000 2.304 278 Y HA 0.356 4.906 4.550 0.000 0.000 0.328 278 Y C 0.729 176.520 175.900 -0.182 0.000 1.123 278 Y CA -0.386 57.487 58.100 -0.378 0.000 1.218 278 Y CB 1.030 39.201 38.460 -0.481 0.000 1.207 278 Y HN 0.649 nan 8.280 nan 0.000 0.495 279 A N 3.737 126.567 122.820 0.016 0.000 2.313 279 A HA 0.258 4.577 4.320 0.000 0.000 0.261 279 A C 0.142 177.704 177.584 -0.035 0.000 1.090 279 A CA -0.806 51.181 52.037 -0.083 0.000 0.807 279 A CB 0.061 18.884 19.000 -0.295 0.000 1.055 279 A HN 0.847 nan 8.150 nan 0.000 0.492 280 N N -0.333 118.282 118.700 -0.142 0.000 2.408 280 N HA 0.387 5.127 4.740 0.000 0.000 0.260 280 N C 0.631 176.036 175.510 -0.176 0.000 1.242 280 N CA 0.123 53.091 53.050 -0.136 0.000 0.959 280 N CB 1.060 39.459 38.487 -0.146 0.000 1.201 280 N HN 0.843 nan 8.380 nan 0.000 0.511 281 L N -3.728 117.433 121.223 -0.103 0.000 3.570 281 L HA -0.284 4.056 4.340 0.000 0.000 0.382 281 L C -0.429 176.666 176.870 0.375 0.000 0.698 281 L CA 1.498 56.399 54.840 0.103 0.000 2.990 281 L CB -1.375 40.706 42.059 0.036 0.000 0.731 281 L HN 0.508 nan 8.230 nan 0.000 0.725 282 Y N 1.375 121.676 120.300 0.001 0.000 2.346 282 Y HA 0.410 4.960 4.550 -0.000 0.000 0.330 282 Y C 0.957 176.849 175.900 -0.012 0.000 1.178 282 Y CA -0.494 57.480 58.100 -0.211 0.000 1.331 282 Y CB 0.425 38.318 38.460 -0.945 0.000 1.253 282 Y HN 0.045 nan 8.280 nan 0.000 0.529 283 R N 2.795 123.392 120.500 0.161 0.000 2.247 283 R HA 0.280 4.620 4.340 0.000 0.000 0.329 283 R C -1.594 174.759 176.300 0.088 0.000 1.014 283 R CA -0.426 55.775 56.100 0.168 0.000 0.907 283 R CB 0.047 30.385 30.300 0.062 0.000 1.146 283 R HN 0.411 nan 8.270 nan 0.000 0.499 284 Y N 3.334 123.750 120.300 0.193 0.000 2.486 284 Y HA 0.065 4.615 4.550 0.000 0.000 0.348 284 Y C 1.244 177.210 175.900 0.110 0.000 1.000 284 Y CA -0.302 57.924 58.100 0.209 0.000 1.253 284 Y CB 0.556 39.160 38.460 0.239 0.000 1.140 284 Y HN 0.483 nan 8.280 nan 0.000 0.526 285 L N 1.875 123.220 121.223 0.204 0.000 2.162 285 L HA 0.031 4.371 4.340 0.000 0.000 0.205 285 L C 0.780 177.764 176.870 0.190 0.000 1.086 285 L CA 0.639 55.538 54.840 0.098 0.000 0.778 285 L CB -0.131 41.904 42.059 -0.039 0.000 0.928 285 L HN 0.622 nan 8.230 nan 0.000 0.446 286 S N -1.964 113.913 115.700 0.295 0.000 2.570 286 S HA 0.613 5.083 4.470 0.000 0.000 0.270 286 S C -0.616 174.182 174.600 0.331 0.000 1.149 286 S CA -0.678 57.667 58.200 0.241 0.000 0.837 286 S CB 2.381 65.767 63.200 0.311 0.000 1.124 286 S HN -0.064 nan 8.310 nan 0.000 0.465 287 T N 2.449 117.108 114.554 0.176 0.000 2.886 287 T HA 0.594 4.944 4.350 0.000 0.000 0.292 287 T C -1.144 173.535 174.700 -0.035 0.000 1.012 287 T CA -0.562 61.600 62.100 0.102 0.000 0.982 287 T CB 1.063 70.039 68.868 0.179 0.000 1.018 287 T HN 0.635 nan 8.240 nan 0.000 0.451 288 I N 2.519 123.003 120.570 -0.144 0.000 2.465 288 I HA 0.704 4.874 4.170 0.000 0.000 0.291 288 I C -0.273 175.698 176.117 -0.244 0.000 1.014 288 I CA -0.870 60.388 61.300 -0.070 0.000 1.093 288 I CB 1.565 39.624 38.000 0.098 0.000 1.267 288 I HN 0.788 nan 8.210 nan 0.000 0.431 289 A N 6.772 129.501 122.820 -0.152 0.000 2.335 289 A HA 0.719 5.039 4.320 0.000 0.000 0.304 289 A C -1.065 176.592 177.584 0.122 0.000 1.118 289 A CA -0.481 51.478 52.037 -0.131 0.000 0.757 289 A CB 1.365 20.192 19.000 -0.289 0.000 1.188 289 A HN 0.361 nan 8.150 nan 0.000 0.460 290 V N 3.303 123.306 119.914 0.149 0.000 2.370 290 V HA 0.322 4.442 4.120 0.000 0.000 0.283 290 V C -0.683 175.589 176.094 0.297 0.000 1.023 290 V CA -0.399 62.034 62.300 0.222 0.000 0.857 290 V CB 1.214 33.120 31.823 0.138 0.000 0.985 290 V HN 0.781 nan 8.190 nan 0.000 0.443 291 F N 5.283 125.317 119.950 0.141 0.000 2.406 291 F HA 0.372 4.899 4.527 0.000 0.000 0.358 291 F C 0.441 176.119 175.800 -0.204 0.000 1.161 291 F CA -1.823 56.176 58.000 -0.002 0.000 1.185 291 F CB 0.183 39.205 39.000 0.036 0.000 1.421 291 F HN 0.603 nan 8.300 nan 0.000 0.576 292 D N 4.224 124.601 120.400 -0.039 0.000 2.435 292 D HA -0.028 4.612 4.640 0.000 0.000 0.230 292 D C -0.112 175.852 176.300 -0.561 0.000 1.215 292 D CA 0.095 53.759 54.000 -0.560 0.000 0.947 292 D CB -0.303 40.414 40.800 -0.138 0.000 1.048 292 D HN 0.272 nan 8.370 nan 0.000 0.512 293 N N 2.824 120.944 118.700 -0.966 0.000 3.050 293 N HA 0.204 4.944 4.740 0.000 0.000 0.289 293 N C 0.746 175.949 175.510 -0.512 0.000 1.209 293 N CA 0.406 52.936 53.050 -0.867 0.000 1.154 293 N CB -0.406 37.360 38.487 -1.201 0.000 1.444 293 N HN 0.609 nan 8.380 nan 0.000 0.529 294 G N 0.984 109.583 108.800 -0.336 0.000 2.305 294 G HA2 -0.216 3.744 3.960 0.000 0.000 0.287 294 G HA3 -0.216 3.744 3.960 0.000 0.000 0.287 294 G C 0.967 175.738 174.900 -0.214 0.000 1.036 294 G CA 0.539 45.510 45.100 -0.214 0.000 0.887 294 G HN 1.117 nan 8.290 nan 0.000 0.505 295 G N -2.370 106.258 108.800 -0.286 0.000 2.195 295 G HA2 -0.052 3.908 3.960 0.000 0.000 0.246 295 G HA3 -0.052 3.908 3.960 0.000 0.000 0.246 295 G C 0.451 175.231 174.900 -0.201 0.000 0.984 295 G CA 0.663 45.670 45.100 -0.154 0.000 0.633 295 G HN 1.749 nan 8.290 nan 0.000 0.525 296 S N 0.194 115.641 115.700 -0.421 0.000 2.489 296 S HA 0.762 5.232 4.470 0.000 0.000 0.291 296 S C -0.802 173.398 174.600 -0.665 0.000 1.151 296 S CA -0.316 57.683 58.200 -0.336 0.000 1.082 296 S CB 0.914 63.947 63.200 -0.279 0.000 1.019 296 S HN 0.304 nan 8.310 nan 0.000 0.492 297 F N 2.919 122.761 119.950 -0.179 0.000 2.445 297 F HA 0.439 4.966 4.527 -0.000 0.000 0.348 297 F C 0.463 176.200 175.800 -0.106 0.000 1.125 297 F CA -0.848 57.056 58.000 -0.160 0.000 0.983 297 F CB 1.168 40.074 39.000 -0.157 0.000 1.198 297 F HN 0.390 nan 8.300 nan 0.000 0.436 298 N N 1.431 120.123 118.700 -0.013 0.000 2.384 298 N HA 0.497 5.237 4.740 0.000 0.000 0.301 298 N C -0.455 175.118 175.510 0.105 0.000 1.133 298 N CA -0.697 52.367 53.050 0.024 0.000 0.853 298 N CB 2.215 40.681 38.487 -0.035 0.000 1.241 298 N HN 0.568 nan 8.380 nan 0.000 0.502 299 A N 0.600 123.480 122.820 0.099 0.000 3.063 299 A HA 0.460 4.780 4.320 0.000 0.000 0.263 299 A C 1.352 179.042 177.584 0.177 0.000 1.736 299 A CA 0.333 52.447 52.037 0.127 0.000 1.408 299 A CB -1.430 17.625 19.000 0.092 0.000 1.108 299 A HN 0.914 nan 8.150 nan 0.000 0.621 300 G N 0.989 109.958 108.800 0.281 0.000 2.302 300 G HA2 -0.421 3.539 3.960 0.000 0.000 0.263 300 G HA3 -0.421 3.539 3.960 0.000 0.000 0.263 300 G C 1.343 176.329 174.900 0.143 0.000 0.995 300 G CA 1.542 46.803 45.100 0.268 0.000 0.622 300 G HN 1.533 nan 8.290 nan 0.000 0.538 301 T N -0.624 113.994 114.554 0.107 0.000 2.977 301 T HA 0.050 4.400 4.350 0.000 0.000 0.271 301 T C 1.475 176.203 174.700 0.047 0.000 1.105 301 T CA 1.857 63.995 62.100 0.063 0.000 1.116 301 T CB -0.231 68.662 68.868 0.043 0.000 0.878 301 T HN 0.622 nan 8.240 nan 0.000 0.509 302 D N 0.357 120.797 120.400 0.066 0.000 2.388 302 D HA 0.253 4.893 4.640 0.000 0.000 0.221 302 D C 0.154 176.536 176.300 0.136 0.000 1.133 302 D CA -0.494 53.551 54.000 0.076 0.000 0.831 302 D CB -0.306 40.499 40.800 0.009 0.000 0.962 302 D HN 0.476 nan 8.370 nan 0.000 0.502 303 I N 0.424 121.028 120.570 0.058 0.000 2.545 303 I HA 0.218 4.388 4.170 0.000 0.000 0.292 303 I C 0.608 176.671 176.117 -0.090 0.000 1.040 303 I CA -0.872 60.391 61.300 -0.062 0.000 1.068 303 I CB 2.151 40.052 38.000 -0.165 0.000 1.251 303 I HN -0.268 nan 8.210 nan 0.000 0.424 304 N N 3.809 122.406 118.700 -0.171 0.000 2.197 304 N HA 0.002 4.742 4.740 0.000 0.000 0.184 304 N C -0.576 174.933 175.510 -0.002 0.000 1.030 304 N CA 1.406 54.397 53.050 -0.098 0.000 0.851 304 N CB 0.252 38.636 38.487 -0.172 0.000 1.003 304 N HN 0.628 nan 8.380 nan 0.000 0.430 305 Y N -1.963 118.256 120.300 -0.135 0.000 2.713 305 Y HA 0.633 5.183 4.550 0.000 0.000 0.335 305 Y C -1.774 173.949 175.900 -0.294 0.000 1.222 305 Y CA -1.439 56.564 58.100 -0.161 0.000 1.061 305 Y CB 0.483 38.889 38.460 -0.090 0.000 1.314 305 Y HN -0.276 nan 8.280 nan 0.000 0.453 306 L N 1.621 122.781 121.223 -0.104 0.000 2.333 306 L HA 0.921 5.261 4.340 0.000 0.000 0.263 306 L C -0.107 176.642 176.870 -0.201 0.000 1.014 306 L CA -0.563 53.980 54.840 -0.494 0.000 0.820 306 L CB 2.222 43.485 42.059 -1.327 0.000 1.352 306 L HN 0.880 nan 8.230 nan 0.000 0.421 307 S N -0.229 115.256 115.700 -0.358 0.000 2.636 307 S HA 0.574 5.044 4.470 0.000 0.000 0.268 307 S C -2.043 172.421 174.600 -0.227 0.000 1.159 307 S CA -0.624 57.535 58.200 -0.069 0.000 0.815 307 S CB 1.625 64.822 63.200 -0.006 0.000 1.130 307 S HN 0.576 nan 8.310 nan 0.000 0.471 308 Q N 1.179 120.967 119.800 -0.021 0.000 2.337 308 Q HA 0.551 4.891 4.340 0.000 0.000 0.270 308 Q C -1.003 175.002 176.000 0.008 0.000 1.043 308 Q CA -0.607 55.215 55.803 0.031 0.000 0.794 308 Q CB 2.362 31.170 28.738 0.116 0.000 1.281 308 Q HN 0.561 nan 8.270 nan 0.000 0.446 309 R N 1.015 121.529 120.500 0.023 0.000 2.673 309 R HA 0.534 4.874 4.340 0.000 0.000 0.281 309 R C -1.000 175.301 176.300 0.002 0.000 0.991 309 R CA -0.256 55.840 56.100 -0.005 0.000 0.896 309 R CB 1.761 32.054 30.300 -0.011 0.000 1.201 309 R HN 0.745 nan 8.270 nan 0.000 0.457 310 T N 0.173 114.709 114.554 -0.029 0.000 2.952 310 T HA 0.574 4.924 4.350 0.000 0.000 0.286 310 T C 0.291 174.988 174.700 -0.005 0.000 1.024 310 T CA -0.762 61.326 62.100 -0.020 0.000 1.029 310 T CB 1.668 70.495 68.868 -0.069 0.000 1.094 310 T HN 0.645 nan 8.240 nan 0.000 0.515 311 A N 1.170 123.999 122.820 0.014 0.000 2.535 311 A HA 0.517 4.837 4.320 0.000 0.000 0.290 311 A C 1.290 178.881 177.584 0.011 0.000 1.270 311 A CA 0.295 52.339 52.037 0.011 0.000 0.937 311 A CB -2.163 16.848 19.000 0.017 0.000 1.096 311 A HN 1.886 nan 8.150 nan 0.000 0.534 312 N N 0.013 118.713 118.700 -0.001 0.000 2.779 312 N HA 0.402 5.142 4.740 0.000 0.000 0.201 312 N C 1.012 176.514 175.510 -0.013 0.000 1.349 312 N CA 0.801 53.849 53.050 -0.003 0.000 2.299 312 N CB -1.837 36.652 38.487 0.002 0.000 1.205 312 N HN 2.243 nan 8.380 nan 0.000 0.827 313 F N -0.424 119.517 119.950 -0.016 0.000 2.935 313 F HA -0.153 4.374 4.527 0.000 0.000 0.317 313 F C 0.925 176.706 175.800 -0.032 0.000 0.699 313 F CA 1.295 59.283 58.000 -0.021 0.000 1.127 313 F CB -2.312 36.677 39.000 -0.018 0.000 1.491 313 F HN 0.962 nan 8.300 nan 0.000 0.337 314 S N 1.524 117.202 115.700 -0.037 0.000 2.416 314 S HA 0.436 4.906 4.470 0.000 0.000 0.287 314 S C -0.214 174.350 174.600 -0.060 0.000 1.139 314 S CA -0.111 58.059 58.200 -0.051 0.000 1.058 314 S CB 0.483 63.648 63.200 -0.059 0.000 0.967 314 S HN 0.501 nan 8.310 nan 0.000 0.495 315 D N 2.176 122.539 120.400 -0.062 0.000 2.256 315 D HA 0.179 4.819 4.640 0.000 0.000 0.250 315 D C 1.160 177.423 176.300 -0.063 0.000 1.093 315 D CA 0.007 53.971 54.000 -0.060 0.000 0.882 315 D CB 1.694 42.449 40.800 -0.074 0.000 1.185 315 D HN 0.568 nan 8.370 nan 0.000 0.437 316 T N -0.825 113.694 114.554 -0.057 0.000 3.037 316 T HA 0.039 4.389 4.350 0.000 0.000 0.251 316 T C 0.947 175.619 174.700 -0.046 0.000 1.079 316 T CA -0.190 61.871 62.100 -0.064 0.000 1.067 316 T CB 0.251 69.070 68.868 -0.082 0.000 0.948 316 T HN 0.583 nan 8.240 nan 0.000 0.496 317 R N 0.390 120.879 120.500 -0.018 0.000 2.714 317 R HA 0.312 4.652 4.340 0.000 0.000 0.214 317 R C -0.864 175.488 176.300 0.088 0.000 1.474 317 R CA -0.652 55.450 56.100 0.004 0.000 1.435 317 R CB -0.274 29.996 30.300 -0.049 0.000 1.517 317 R HN 0.082 nan 8.270 nan 0.000 0.748 318 K N 2.992 123.401 120.400 0.016 0.000 2.315 318 K HA 0.282 4.602 4.320 0.000 0.000 0.291 318 K C -0.958 175.653 176.600 0.019 0.000 1.074 318 K CA -0.123 56.151 56.287 -0.021 0.000 0.936 318 K CB 0.459 32.840 32.500 -0.198 0.000 1.049 318 K HN 0.451 nan 8.250 nan 0.000 0.471 319 L N 3.259 124.586 121.223 0.174 0.000 2.371 319 L HA 0.348 4.688 4.340 0.000 0.000 0.262 319 L C -0.383 176.617 176.870 0.218 0.000 1.006 319 L CA -1.376 53.585 54.840 0.202 0.000 0.818 319 L CB 2.014 44.261 42.059 0.313 0.000 1.354 319 L HN 0.731 nan 8.230 nan 0.000 0.415 320 D N 0.333 120.834 120.400 0.168 0.000 2.357 320 D HA 0.149 4.789 4.640 0.000 0.000 0.242 320 D C -2.126 174.282 176.300 0.181 0.000 1.153 320 D CA -1.226 52.866 54.000 0.153 0.000 0.918 320 D CB 0.661 41.531 40.800 0.117 0.000 1.181 320 D HN 0.192 nan 8.370 nan 0.000 0.435 321 P HA -0.224 nan 4.420 nan 0.000 0.216 321 P C 1.152 178.622 177.300 0.283 0.000 1.153 321 P CA 1.513 64.711 63.100 0.164 0.000 0.858 321 P CB 0.086 31.851 31.700 0.108 0.000 0.789 322 K N -0.991 119.536 120.400 0.212 0.000 2.097 322 K HA -0.082 4.238 4.320 0.000 0.000 0.205 322 K C 1.730 178.453 176.600 0.205 0.000 1.050 322 K CA 1.585 57.990 56.287 0.197 0.000 0.938 322 K CB -0.394 32.188 32.500 0.136 0.000 0.718 322 K HN 0.057 nan 8.250 nan 0.000 0.442 323 T N 0.446 115.118 114.554 0.198 0.000 2.904 323 T HA -0.142 4.208 4.350 0.000 0.000 0.267 323 T C 1.137 175.967 174.700 0.216 0.000 1.059 323 T CA 0.772 62.972 62.100 0.167 0.000 1.137 323 T CB -0.197 68.748 68.868 0.130 0.000 0.879 323 T HN 0.440 nan 8.240 nan 0.000 0.467 324 W N 2.237 123.606 121.300 0.114 0.000 2.355 324 W HA -0.082 4.578 4.660 0.000 0.000 0.309 324 W C 2.463 179.102 176.519 0.199 0.000 1.206 324 W CA 1.285 58.719 57.345 0.149 0.000 1.284 324 W CB -0.628 28.927 29.460 0.158 0.000 1.145 324 W HN 0.289 nan 8.180 nan 0.000 0.502 325 A N 0.905 124.027 122.820 0.503 0.000 1.972 325 A HA -0.078 4.242 4.320 0.000 0.000 0.219 325 A C 2.189 179.898 177.584 0.209 0.000 1.169 325 A CA 2.614 54.880 52.037 0.381 0.000 0.635 325 A CB -1.231 17.965 19.000 0.326 0.000 0.810 325 A HN 0.298 nan 8.150 nan 0.000 0.446 326 A N -0.955 121.958 122.820 0.156 0.000 1.902 326 A HA -0.198 4.122 4.320 0.000 0.000 0.217 326 A C 2.113 179.731 177.584 0.056 0.000 1.181 326 A CA 1.630 53.722 52.037 0.090 0.000 0.623 326 A CB -0.463 18.581 19.000 0.074 0.000 0.818 326 A HN 0.523 nan 8.150 nan 0.000 0.443 327 Q N -0.630 119.181 119.800 0.019 0.000 2.124 327 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 327 Q C 2.148 178.168 176.000 0.032 0.000 0.977 327 Q CA 1.988 57.772 55.803 -0.032 0.000 0.850 327 Q CB -0.943 27.692 28.738 -0.173 0.000 0.901 327 Q HN 0.653 nan 8.270 nan 0.000 0.429 328 T N 0.980 115.593 114.554 0.098 0.000 2.821 328 T HA -0.069 4.281 4.350 0.000 0.000 0.267 328 T C 1.800 176.564 174.700 0.107 0.000 1.046 328 T CA 0.741 62.970 62.100 0.215 0.000 1.139 328 T CB -0.050 69.041 68.868 0.372 0.000 0.871 328 T HN 0.256 nan 8.240 nan 0.000 0.454 329 R N 0.721 121.264 120.500 0.071 0.000 2.152 329 R HA 0.027 4.367 4.340 0.000 0.000 0.232 329 R C 2.440 178.746 176.300 0.010 0.000 1.117 329 R CA 0.760 56.872 56.100 0.020 0.000 0.981 329 R CB -0.070 30.247 30.300 0.027 0.000 0.870 329 R HN 0.227 nan 8.270 nan 0.000 0.451 330 R N 0.170 120.687 120.500 0.028 0.000 2.189 330 R HA 0.015 4.355 4.340 0.000 0.000 0.218 330 R C 1.856 178.172 176.300 0.027 0.000 1.074 330 R CA 0.729 56.841 56.100 0.021 0.000 0.991 330 R CB 0.021 30.334 30.300 0.022 0.000 0.883 330 R HN 0.171 nan 8.270 nan 0.000 0.457 331 R N 0.433 120.963 120.500 0.049 0.000 2.146 331 R HA 0.155 4.495 4.340 0.000 0.000 0.206 331 R C 2.026 178.316 176.300 -0.017 0.000 1.049 331 R CA 0.782 56.919 56.100 0.062 0.000 1.029 331 R CB 0.044 30.457 30.300 0.188 0.000 0.949 331 R HN 0.312 nan 8.270 nan 0.000 0.471 332 I N -3.948 116.572 120.570 -0.083 0.000 4.050 332 I HA 0.479 4.649 4.170 0.000 0.000 0.327 332 I C 0.491 176.518 176.117 -0.149 0.000 1.473 332 I CA 0.086 61.284 61.300 -0.170 0.000 1.124 332 I CB 0.898 38.669 38.000 -0.381 0.000 1.129 332 I HN -0.039 nan 8.210 nan 0.000 0.428 333 A N 0.257 123.022 122.820 -0.092 0.000 2.861 333 A HA -0.212 4.108 4.320 0.000 0.000 0.261 333 A C 0.637 178.174 177.584 -0.078 0.000 1.351 333 A CA 1.667 53.662 52.037 -0.070 0.000 0.904 333 A CB -2.301 16.661 19.000 -0.063 0.000 1.076 333 A HN 0.814 nan 8.150 nan 0.000 0.729 334 T N -1.848 112.641 114.554 -0.109 0.000 2.654 334 T HA 0.493 4.843 4.350 0.000 0.000 0.303 334 T C -2.128 172.493 174.700 -0.131 0.000 1.656 334 T CA 0.130 62.169 62.100 -0.102 0.000 0.971 334 T CB 0.931 69.731 68.868 -0.115 0.000 1.811 334 T HN 0.287 nan 8.240 nan 0.000 0.483 335 D N 0.621 120.963 120.400 -0.098 0.000 2.217 335 D HA 0.525 5.165 4.640 0.000 0.000 0.248 335 D C -0.254 175.952 176.300 -0.156 0.000 1.008 335 D CA -0.117 53.844 54.000 -0.065 0.000 0.914 335 D CB 0.745 41.558 40.800 0.021 0.000 1.182 335 D HN 0.290 nan 8.370 nan 0.000 0.451 336 F N 0.730 120.616 119.950 -0.107 0.000 2.435 336 F HA 0.221 4.748 4.527 -0.000 0.000 0.316 336 F C -1.343 174.353 175.800 -0.172 0.000 1.220 336 F CA -1.334 56.525 58.000 -0.236 0.000 1.241 336 F CB -0.205 38.552 39.000 -0.406 0.000 1.234 336 F HN 0.075 nan 8.300 nan 0.000 0.569 337 P HA -0.004 nan 4.420 nan 0.000 0.270 337 P C -1.084 176.248 177.300 0.054 0.000 1.227 337 P CA -0.268 62.897 63.100 0.109 0.000 0.788 337 P CB 0.310 32.179 31.700 0.282 0.000 0.926 338 K N 1.145 121.585 120.400 0.067 0.000 2.504 338 K HA 0.117 4.437 4.320 0.000 0.000 0.278 338 K C 1.281 177.941 176.600 0.100 0.000 1.025 338 K CA 1.261 57.587 56.287 0.066 0.000 1.093 338 K CB -0.768 31.790 32.500 0.097 0.000 0.873 338 K HN 0.866 nan 8.250 nan 0.000 0.483 339 G N 1.197 110.002 108.800 0.009 0.000 2.184 339 G HA2 -0.254 3.706 3.960 0.000 0.000 0.264 339 G HA3 -0.254 3.706 3.960 0.000 0.000 0.264 339 G C 0.011 174.853 174.900 -0.096 0.000 0.975 339 G CA 0.059 45.218 45.100 0.098 0.000 0.642 339 G HN 0.427 nan 8.290 nan 0.000 0.536 340 V N 1.006 120.701 119.914 -0.365 0.000 2.370 340 V HA 0.655 4.775 4.120 0.000 0.000 0.283 340 V C -0.324 175.411 176.094 -0.598 0.000 1.023 340 V CA -0.820 61.270 62.300 -0.350 0.000 0.857 340 V CB 0.844 32.441 31.823 -0.376 0.000 0.985 340 V HN 0.248 nan 8.190 nan 0.000 0.443 341 Y N 4.161 124.495 120.300 0.057 0.000 2.409 341 Y HA 0.621 5.171 4.550 -0.000 0.000 0.343 341 Y C -0.509 175.567 175.900 0.293 0.000 0.973 341 Y CA -0.862 57.374 58.100 0.227 0.000 1.064 341 Y CB 1.785 40.301 38.460 0.092 0.000 1.207 341 Y HN 0.631 nan 8.280 nan 0.000 0.452 342 Y N 2.173 122.775 120.300 0.503 0.000 2.468 342 Y HA 0.671 5.221 4.550 0.000 0.000 0.342 342 Y C -1.181 175.017 175.900 0.496 0.000 1.021 342 Y CA -1.809 56.482 58.100 0.318 0.000 1.079 342 Y CB 1.705 40.273 38.460 0.179 0.000 1.226 342 Y HN 0.804 nan 8.280 nan 0.000 0.460 343 C N 6.707 125.746 119.300 -0.435 0.000 2.432 343 C HA 0.360 4.820 4.460 0.000 0.000 0.334 343 C C -1.294 173.315 174.990 -0.636 0.000 1.155 343 C CA -0.720 58.108 59.018 -0.316 0.000 1.335 343 C CB -0.067 27.866 27.740 0.321 0.000 1.964 343 C HN 0.886 nan 8.230 nan 0.000 0.444 344 D N 4.039 124.140 120.400 -0.497 0.000 2.280 344 D HA 0.279 4.919 4.640 0.000 0.000 0.243 344 D C 0.053 176.320 176.300 -0.055 0.000 1.129 344 D CA 0.295 54.174 54.000 -0.202 0.000 0.848 344 D CB 0.736 41.553 40.800 0.028 0.000 1.107 344 D HN 0.711 nan 8.370 nan 0.000 0.471 345 N N 3.558 122.265 118.700 0.012 0.000 2.433 345 N HA 0.099 4.839 4.740 0.000 0.000 0.270 345 N C 1.093 176.629 175.510 0.043 0.000 1.354 345 N CA -0.177 52.891 53.050 0.030 0.000 0.889 345 N CB 0.717 39.230 38.487 0.045 0.000 1.285 345 N HN 0.360 nan 8.380 nan 0.000 0.503 346 R N 0.471 121.005 120.500 0.057 0.000 2.081 346 R HA -0.042 4.298 4.340 0.000 0.000 0.235 346 R C 0.723 177.034 176.300 0.019 0.000 1.131 346 R CA 1.133 57.261 56.100 0.046 0.000 0.960 346 R CB 0.105 30.472 30.300 0.112 0.000 0.856 346 R HN 0.126 nan 8.270 nan 0.000 0.436 347 D N 0.402 120.821 120.400 0.031 0.000 2.234 347 D HA -0.036 4.604 4.640 0.000 0.000 0.205 347 D C 0.198 176.511 176.300 0.022 0.000 0.962 347 D CA 1.211 55.226 54.000 0.024 0.000 0.855 347 D CB 0.243 41.059 40.800 0.027 0.000 0.951 347 D HN 0.120 nan 8.370 nan 0.000 0.500 348 K N 0.907 121.323 120.400 0.027 0.000 2.827 348 K HA 0.290 4.610 4.320 0.000 0.000 0.186 348 K C -2.755 173.874 176.600 0.049 0.000 1.093 348 K CA -1.451 54.861 56.287 0.042 0.000 0.993 348 K CB 2.372 34.901 32.500 0.047 0.000 1.199 348 K HN -0.116 nan 8.250 nan 0.000 0.598 349 P HA -0.037 nan 4.420 nan 0.000 0.265 349 P C -0.111 177.260 177.300 0.118 0.000 1.187 349 P CA -0.199 62.944 63.100 0.071 0.000 0.766 349 P CB 0.450 32.176 31.700 0.044 0.000 0.820 350 I N 3.635 124.269 120.570 0.106 0.000 2.587 350 I HA 0.002 4.172 4.170 0.000 0.000 0.284 350 I C -0.033 176.253 176.117 0.282 0.000 1.134 350 I CA 0.257 61.584 61.300 0.045 0.000 1.410 350 I CB -1.193 36.582 38.000 -0.374 0.000 1.392 350 I HN 0.402 nan 8.210 nan 0.000 0.545 351 Y N 5.657 126.017 120.300 0.099 0.000 2.317 351 Y HA 0.153 4.703 4.550 -0.000 0.000 0.325 351 Y C 1.264 177.228 175.900 0.108 0.000 1.066 351 Y CA -1.204 56.971 58.100 0.126 0.000 1.203 351 Y CB 1.487 40.010 38.460 0.104 0.000 1.127 351 Y HN 0.706 nan 8.280 nan 0.000 0.451 352 T N 0.345 114.856 114.554 -0.072 0.000 3.139 352 T HA -0.121 4.229 4.350 0.000 0.000 0.267 352 T C 1.642 176.214 174.700 -0.214 0.000 1.164 352 T CA 1.643 63.684 62.100 -0.098 0.000 1.075 352 T CB -0.583 68.243 68.868 -0.069 0.000 0.904 352 T HN 0.529 nan 8.240 nan 0.000 0.540 353 L N -0.110 120.815 121.223 -0.496 0.000 2.249 353 L HA 0.404 4.744 4.340 0.000 0.000 0.207 353 L C 2.807 179.570 176.870 -0.178 0.000 1.090 353 L CA 1.482 56.084 54.840 -0.396 0.000 0.802 353 L CB -1.600 40.078 42.059 -0.635 0.000 0.947 353 L HN 0.479 nan 8.230 nan 0.000 0.453 354 Q N -1.703 118.060 119.800 -0.061 0.000 2.124 354 Q HA -0.065 4.275 4.340 0.000 0.000 0.202 354 Q C 0.224 175.985 176.000 -0.399 0.000 0.977 354 Q CA 1.823 57.576 55.803 -0.083 0.000 0.850 354 Q CB 0.048 28.877 28.738 0.152 0.000 0.901 354 Q HN 0.790 nan 8.270 nan 0.000 0.429 355 Y N -2.698 117.601 120.300 -0.002 0.000 2.889 355 Y HA 0.473 5.023 4.550 0.000 0.000 0.317 355 Y C 0.760 176.643 175.900 -0.030 0.000 1.414 355 Y CA -0.801 57.293 58.100 -0.009 0.000 1.091 355 Y CB 0.363 38.823 38.460 -0.000 0.000 1.358 355 Y HN -0.002 nan 8.280 nan 0.000 0.487 356 G N -0.046 108.857 108.800 0.171 0.000 2.466 356 G HA2 -0.026 3.934 3.960 0.000 0.000 0.279 356 G HA3 -0.026 3.934 3.960 0.000 0.000 0.279 356 G C -0.371 174.561 174.900 0.053 0.000 1.410 356 G CA -0.522 44.621 45.100 0.070 0.000 1.065 356 G HN 0.681 nan 8.290 nan 0.000 0.547 357 N N -2.224 116.493 118.700 0.027 0.000 2.444 357 N HA 0.318 5.058 4.740 0.000 0.000 0.255 357 N C -0.715 174.827 175.510 0.052 0.000 1.255 357 N CA -0.438 52.628 53.050 0.027 0.000 0.933 357 N CB 0.615 39.107 38.487 0.008 0.000 1.143 357 N HN 0.136 nan 8.380 nan 0.000 0.453 358 V N -0.015 119.952 119.914 0.089 0.000 2.962 358 V HA 0.734 4.854 4.120 0.000 0.000 0.313 358 V C 0.357 176.615 176.094 0.274 0.000 1.099 358 V CA -0.746 61.632 62.300 0.129 0.000 0.971 358 V CB 1.747 33.603 31.823 0.054 0.000 1.028 358 V HN 0.850 nan 8.190 nan 0.000 0.430 359 G N 0.900 109.850 108.800 0.250 0.000 2.619 359 G HA2 0.675 4.635 3.960 0.000 0.000 0.296 359 G HA3 0.675 4.635 3.960 0.000 0.000 0.296 359 G C -2.024 173.034 174.900 0.263 0.000 1.334 359 G CA -0.608 44.609 45.100 0.195 0.000 0.934 359 G HN 0.483 nan 8.290 nan 0.000 0.476 360 F N 1.707 121.655 119.950 -0.003 0.000 2.420 360 F HA 0.655 5.182 4.527 -0.000 0.000 0.342 360 F C -0.240 175.544 175.800 -0.028 0.000 1.113 360 F CA -0.518 57.514 58.000 0.052 0.000 1.059 360 F CB 1.769 40.748 39.000 -0.036 0.000 1.128 360 F HN 0.284 nan 8.300 nan 0.000 0.475 361 V N 6.451 126.099 119.914 -0.444 0.000 2.555 361 V HA 0.593 4.713 4.120 0.000 0.000 0.302 361 V C -0.829 175.055 176.094 -0.350 0.000 1.038 361 V CA -0.876 61.270 62.300 -0.256 0.000 0.887 361 V CB 1.600 33.339 31.823 -0.140 0.000 0.991 361 V HN 0.571 nan 8.190 nan 0.000 0.434 362 V N 3.831 123.637 119.914 -0.181 0.000 2.577 362 V HA 0.470 4.590 4.120 0.000 0.000 0.303 362 V C -0.379 175.508 176.094 -0.345 0.000 1.042 362 V CA -0.628 61.486 62.300 -0.309 0.000 0.872 362 V CB 2.019 33.664 31.823 -0.297 0.000 0.998 362 V HN 0.898 nan 8.190 nan 0.000 0.423 363 N N 6.771 125.125 118.700 -0.576 0.000 2.558 363 N HA 0.373 5.113 4.740 0.000 0.000 0.242 363 N C -2.777 172.439 175.510 -0.490 0.000 0.979 363 N CA -1.620 51.068 53.050 -0.604 0.000 0.931 363 N CB 2.589 40.401 38.487 -1.126 0.000 1.122 363 N HN 0.342 nan 8.380 nan 0.000 0.508 364 P HA 0.127 nan 4.420 nan 0.000 0.275 364 P C 0.191 177.418 177.300 -0.122 0.000 1.228 364 P CA -0.178 62.786 63.100 -0.226 0.000 0.786 364 P CB 2.053 33.619 31.700 -0.224 0.000 0.927 365 K N 1.476 121.848 120.400 -0.046 0.000 2.168 365 K HA 0.082 4.402 4.320 0.000 0.000 0.201 365 K C -0.029 176.568 176.600 -0.005 0.000 1.049 365 K CA 0.958 57.227 56.287 -0.029 0.000 0.974 365 K CB 0.274 32.767 32.500 -0.012 0.000 0.792 365 K HN 0.430 nan 8.250 nan 0.000 0.463 366 T N 0.909 115.480 114.554 0.029 0.000 2.886 366 T HA 0.432 4.782 4.350 0.000 0.000 0.292 366 T C -1.401 173.328 174.700 0.048 0.000 1.012 366 T CA -0.690 61.417 62.100 0.012 0.000 0.982 366 T CB 2.358 71.215 68.868 -0.018 0.000 1.018 366 T HN -0.163 nan 8.240 nan 0.000 0.451 367 V N 4.170 124.092 119.914 0.013 0.000 2.447 367 V HA 0.413 4.533 4.120 0.000 0.000 0.292 367 V C -0.335 175.734 176.094 -0.042 0.000 1.021 367 V CA -1.116 61.197 62.300 0.023 0.000 0.850 367 V CB 1.521 33.354 31.823 0.017 0.000 1.005 367 V HN 0.769 nan 8.190 nan 0.000 0.426 368 N N 2.543 121.186 118.700 -0.094 0.000 2.408 368 N HA 0.325 5.065 4.740 0.000 0.000 0.260 368 N C 0.037 175.498 175.510 -0.081 0.000 1.242 368 N CA -0.521 52.468 53.050 -0.102 0.000 0.959 368 N CB 0.672 39.066 38.487 -0.154 0.000 1.201 368 N HN 0.633 nan 8.380 nan 0.000 0.511 369 Q N 0.820 120.579 119.800 -0.068 0.000 2.364 369 Q HA 0.072 4.412 4.340 0.000 0.000 0.267 369 Q C -0.196 175.768 176.000 -0.060 0.000 0.999 369 Q CA 0.182 55.954 55.803 -0.052 0.000 0.886 369 Q CB 0.302 29.017 28.738 -0.040 0.000 1.243 369 Q HN 0.453 nan 8.270 nan 0.000 0.415 370 N N -1.209 117.465 118.700 -0.043 0.000 2.776 370 N HA -0.174 4.566 4.740 0.000 0.000 0.249 370 N C -0.918 174.558 175.510 -0.056 0.000 1.111 370 N CA 0.952 53.978 53.050 -0.039 0.000 0.711 370 N CB -1.349 37.118 38.487 -0.034 0.000 1.065 370 N HN 0.692 nan 8.380 nan 0.000 0.556 371 A N 0.817 123.602 122.820 -0.058 0.000 2.371 371 A HA 0.657 4.977 4.320 0.000 0.000 0.257 371 A C 0.889 178.459 177.584 -0.024 0.000 1.089 371 A CA 0.147 52.159 52.037 -0.042 0.000 0.794 371 A CB 0.644 19.659 19.000 0.025 0.000 1.029 371 A HN 0.471 nan 8.150 nan 0.000 0.488 372 R N 0.794 121.308 120.500 0.022 0.000 2.690 372 R HA 0.613 4.953 4.340 0.000 0.000 0.269 372 R C -2.118 174.215 176.300 0.054 0.000 1.037 372 R CA -0.923 55.172 56.100 -0.009 0.000 0.877 372 R CB 0.920 31.238 30.300 0.031 0.000 1.255 372 R HN 0.470 nan 8.270 nan 0.000 0.467 373 L N 2.673 123.904 121.223 0.014 0.000 2.296 373 L HA 0.486 4.826 4.340 0.000 0.000 0.286 373 L C -0.764 176.180 176.870 0.124 0.000 1.023 373 L CA -1.048 53.833 54.840 0.069 0.000 0.812 373 L CB 1.652 43.752 42.059 0.067 0.000 1.223 373 L HN 0.465 nan 8.230 nan 0.000 0.421 374 L N 4.876 126.191 121.223 0.153 0.000 2.272 374 L HA 0.463 4.803 4.340 0.000 0.000 0.289 374 L C -0.217 176.732 176.870 0.131 0.000 1.032 374 L CA -0.323 54.643 54.840 0.209 0.000 0.810 374 L CB 1.340 43.603 42.059 0.340 0.000 1.205 374 L HN 0.478 nan 8.230 nan 0.000 0.422 375 M N 2.605 122.205 119.600 -0.000 0.000 2.336 375 M HA 0.514 4.994 4.480 0.000 0.000 0.342 375 M C 0.253 176.266 176.300 -0.479 0.000 1.128 375 M CA -0.376 54.739 55.300 -0.308 0.000 1.016 375 M CB 1.572 33.919 32.600 -0.422 0.000 1.665 375 M HN 0.584 nan 8.290 nan 0.000 0.445 376 G N 2.937 111.307 108.800 -0.716 0.000 2.530 376 G HA2 0.696 4.656 3.960 0.000 0.000 0.316 376 G HA3 0.696 4.656 3.960 0.000 0.000 0.316 376 G C -1.900 172.580 174.900 -0.700 0.000 1.298 376 G CA -0.210 44.248 45.100 -1.070 0.000 0.948 376 G HN 0.564 nan 8.290 nan 0.000 0.486 377 Y N 0.105 120.431 120.300 0.044 0.000 2.499 377 Y HA 0.572 5.122 4.550 0.000 0.000 0.347 377 Y C 0.243 176.404 175.900 0.435 0.000 0.987 377 Y CA -0.992 57.336 58.100 0.381 0.000 1.044 377 Y CB 2.713 41.521 38.460 0.581 0.000 1.245 377 Y HN 0.492 nan 8.280 nan 0.000 0.461 378 E N 2.398 122.939 120.200 0.569 0.000 2.176 378 E HA 0.462 4.812 4.350 0.000 0.000 0.267 378 E C -1.825 174.953 176.600 0.297 0.000 0.893 378 E CA -0.699 55.881 56.400 0.299 0.000 0.761 378 E CB 1.380 31.276 29.700 0.328 0.000 1.133 378 E HN 0.576 nan 8.360 nan 0.000 0.409 379 Y N 1.524 121.845 120.300 0.035 0.000 2.638 379 Y HA 0.619 5.169 4.550 -0.000 0.000 0.335 379 Y C -1.928 173.945 175.900 -0.045 0.000 1.155 379 Y CA -1.454 56.564 58.100 -0.136 0.000 1.046 379 Y CB 0.720 38.944 38.460 -0.393 0.000 1.303 379 Y HN 0.196 nan 8.280 nan 0.000 0.460 380 F N 0.745 120.803 119.950 0.181 0.000 2.480 380 F HA 0.802 5.329 4.527 0.000 0.000 0.329 380 F C 0.194 176.061 175.800 0.113 0.000 1.091 380 F CA -0.902 57.152 58.000 0.090 0.000 0.972 380 F CB 2.183 41.182 39.000 -0.003 0.000 1.150 380 F HN 0.752 nan 8.300 nan 0.000 0.467 381 T N 0.872 115.583 114.554 0.261 0.000 2.885 381 T HA 0.396 4.746 4.350 0.000 0.000 0.322 381 T C -1.040 173.718 174.700 0.096 0.000 1.387 381 T CA -0.521 61.683 62.100 0.173 0.000 1.041 381 T CB 1.072 70.001 68.868 0.102 0.000 1.287 381 T HN 0.470 nan 8.240 nan 0.000 0.491 382 S N 2.292 118.050 115.700 0.097 0.000 2.549 382 S HA 0.186 4.656 4.470 0.000 0.000 0.279 382 S C 1.469 176.096 174.600 0.045 0.000 1.321 382 S CA -0.453 57.779 58.200 0.053 0.000 1.054 382 S CB 0.950 64.185 63.200 0.059 0.000 0.899 382 S HN 0.714 nan 8.310 nan 0.000 0.497 383 R N 1.978 122.489 120.500 0.018 0.000 2.127 383 R HA -0.117 4.223 4.340 0.000 0.000 0.238 383 R C 0.954 177.272 176.300 0.030 0.000 1.134 383 R CA 1.701 57.808 56.100 0.011 0.000 0.975 383 R CB -0.444 29.863 30.300 0.012 0.000 0.865 383 R HN 0.829 nan 8.270 nan 0.000 0.447 384 T N 0.000 114.575 114.554 0.035 0.000 3.816 384 T HA 0.000 4.350 4.350 0.000 0.000 0.228 384 T CA 0.000 62.123 62.100 0.037 0.000 1.349 384 T CB 0.000 68.885 68.868 0.029 0.000 0.612 384 T HN 0.000 nan 8.240 nan 0.000 0.658