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_B 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 -0.829 118.971 119.800 -0.000 0.000 1.098 12 Q HA 0.562 4.902 4.340 0.000 0.000 0.752 12 Q C 2.324 178.324 176.000 0.001 0.000 0.899 12 Q CA 3.426 59.229 55.803 -0.000 0.000 0.894 12 Q CB -1.388 27.350 28.738 -0.000 0.000 0.959 12 Q HN 2.696 nan 8.270 nan 0.000 0.280 13 A N -1.442 121.378 122.820 0.001 0.000 3.367 13 A HA -0.091 4.229 4.320 0.000 0.000 0.270 13 A C 1.955 179.539 177.584 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 1.741 179.325 177.584 -0.000 0.000 1.174 14 A CA 1.653 53.691 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 0.010 121.233 121.223 -0.000 0.000 2.127 15 L HA -0.178 4.162 4.340 0.000 0.000 0.211 15 L C 2.706 179.576 176.870 -0.001 0.000 1.089 15 L CA 2.538 57.378 54.840 -0.001 0.000 0.757 15 L CB -0.872 41.187 42.059 -0.001 0.000 0.899 15 L HN 0.475 nan 8.230 nan 0.000 0.434 16 R N 0.154 120.654 120.500 -0.000 0.000 2.094 16 R HA -0.267 4.073 4.340 0.000 0.000 0.239 16 R C 2.139 178.438 176.300 -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 28.064 30.300 0.001 0.000 0.850 16 R HN 0.796 nan 8.270 nan 0.000 0.433 17 N N -0.230 118.469 118.700 -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 1.745 54.791 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 0.719 nan 8.380 nan 0.000 0.422 18 Q N 0.136 119.932 119.800 -0.007 0.000 2.112 18 Q HA -0.222 4.118 4.340 0.000 0.000 0.206 18 Q C 2.206 178.201 176.000 -0.008 0.000 0.987 18 Q CA 1.758 57.556 55.803 -0.008 0.000 0.858 18 Q CB -0.100 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 -0.149 119.647 119.800 -0.006 0.000 2.123 19 Q HA -0.080 4.261 4.340 0.000 0.000 0.199 19 Q C 2.189 178.185 176.000 -0.006 0.000 0.966 19 Q CA 1.074 56.874 55.803 -0.005 0.000 0.845 19 Q CB -0.171 28.566 28.738 -0.002 0.000 0.907 19 Q HN 0.393 nan 8.270 nan 0.000 0.439 20 A N 1.023 123.838 122.820 -0.007 0.000 1.902 20 A HA -0.177 4.143 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 1.232 53.264 52.037 -0.009 0.000 0.623 20 A CB -0.361 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 -0.425 119.164 119.600 -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 1.679 56.964 55.300 -0.026 0.000 1.114 21 M CB -1.457 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 -0.863 18.133 19.000 -0.007 0.000 0.818 22 A HN 0.484 nan 8.150 nan 0.000 0.443 23 A N 0.178 122.995 122.820 -0.006 0.000 1.930 23 A HA -0.198 4.122 4.320 0.000 0.000 0.217 23 A C 2.079 179.661 177.584 -0.003 0.000 1.175 23 A CA 1.663 53.698 52.037 -0.002 0.000 0.627 23 A CB -0.707 18.293 19.000 0.000 0.000 0.815 23 A HN 0.677 nan 8.150 nan 0.000 0.443 24 N N 0.282 118.976 118.700 -0.010 0.000 2.084 24 N HA -0.128 4.612 4.740 0.000 0.000 0.190 24 N C 1.809 177.311 175.510 -0.014 0.000 1.030 24 N CA 1.623 54.664 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 0.933 122.146 121.223 -0.017 0.000 2.017 25 L HA -0.165 4.175 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 1.094 55.926 54.840 -0.014 0.000 0.745 25 L CB -0.638 41.412 42.059 -0.015 0.000 0.894 25 L HN 0.256 nan 8.230 nan 0.000 0.432 26 Q N -0.102 119.696 119.800 -0.003 0.000 2.061 26 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 26 Q C 2.362 178.366 176.000 0.007 0.000 0.984 26 Q CA 2.118 57.922 55.803 0.002 0.000 0.846 26 Q CB -0.312 28.427 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 53.578 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 2.066 58.172 56.100 0.011 0.000 0.951 28 R CB -0.387 29.913 30.300 0.000 0.000 0.851 28 R HN 0.681 nan 8.270 nan 0.000 0.434 29 Q N 0.157 119.962 119.800 0.009 0.000 2.096 29 Q HA -0.158 4.182 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 -0.249 120.331 120.570 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 0.801 62.113 61.300 0.021 0.000 1.374 30 I CB -0.297 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 1.169 121.104 119.914 0.036 0.000 2.295 31 V HA -0.279 3.841 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 1.795 64.124 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 2.591 179.470 176.870 0.015 0.000 1.083 32 L CA 1.666 56.513 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 -0.465 119.348 119.800 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 28.844 28.738 0.020 0.000 0.900 33 Q HN 0.340 nan 8.270 nan 0.000 0.436 34 Q N -0.058 119.769 119.800 0.045 0.000 2.204 34 Q HA 0.108 4.448 4.340 0.000 0.000 0.198 34 Q C 0.855 176.905 176.000 0.083 0.000 0.946 34 Q CA 0.812 56.648 55.803 0.055 0.000 0.859 34 Q CB -0.035 28.728 28.738 0.042 0.000 0.946 34 Q HN 0.421 nan 8.270 nan 0.000 0.474 35 S N -0.458 115.294 115.700 0.087 0.000 2.634 35 S HA 0.302 4.772 4.470 0.000 0.000 0.261 35 S C -0.559 174.130 174.600 0.149 0.000 1.271 35 S CA -0.632 57.637 58.200 0.115 0.000 0.985 35 S CB 0.784 64.043 63.200 0.098 0.000 0.968 35 S HN 0.198 nan 8.310 nan 0.000 0.568 36 Y N 1.720 122.028 120.300 0.013 0.000 2.376 36 Y HA 0.533 5.083 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 0.211 nan 4.420 nan 0.000 0.276 37 P C -1.309 175.729 177.300 -0.437 0.000 1.230 37 P CA 0.099 62.920 63.100 -0.466 0.000 0.776 37 P CB 1.949 33.383 31.700 -0.445 0.000 0.888 38 V N 4.988 124.636 119.914 -0.444 0.000 2.760 38 V HA 0.460 4.580 4.120 0.000 0.000 0.309 38 V C 0.076 175.931 176.094 -0.399 0.000 1.077 38 V CA -0.753 61.280 62.300 -0.445 0.000 0.910 38 V CB 2.410 33.796 31.823 -0.729 0.000 1.008 38 V HN 0.522 nan 8.190 nan 0.000 0.424 39 I N 3.599 124.083 120.570 -0.143 0.000 2.447 39 I HA 0.623 4.793 4.170 0.000 0.000 0.287 39 I C -0.738 175.476 176.117 0.162 0.000 1.023 39 I CA -0.038 61.278 61.300 0.028 0.000 1.083 39 I CB 1.463 39.481 38.000 0.031 0.000 1.245 39 I HN 0.834 nan 8.210 nan 0.000 0.434 40 Q N 6.460 126.444 119.800 0.307 0.000 2.331 40 Q HA 0.314 4.654 4.340 0.000 0.000 0.272 40 Q C -1.358 174.864 176.000 0.369 0.000 1.062 40 Q CA -0.764 55.250 55.803 0.353 0.000 0.806 40 Q CB 2.231 31.179 28.738 0.350 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 0.153 4.493 4.340 0.000 0.000 0.270 41 Q C 0.162 176.169 176.000 0.011 0.000 1.002 41 Q CA 0.162 55.900 55.803 -0.109 0.000 0.888 41 Q CB 0.973 29.566 28.738 -0.242 0.000 1.222 41 Q HN 0.647 nan 8.270 nan 0.000 0.400 42 V N 0.065 119.981 119.914 0.004 0.000 3.484 42 V HA 0.414 4.534 4.120 0.000 0.000 0.252 42 V C 0.144 176.256 176.094 0.031 0.000 1.282 42 V CA 0.514 62.852 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 2.313 32.073 29.700 0.099 0.000 1.226 43 E HN 0.188 nan 8.360 nan 0.000 0.432 44 T N 2.356 116.794 114.554 -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 61.571 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 -0.438 0.000 1.028 45 Q CA -0.877 54.568 55.803 -0.598 0.000 0.836 45 Q CB 2.770 31.104 28.738 -0.673 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 -0.181 0.000 2.829 46 T HA 0.776 5.126 4.350 0.000 0.000 0.280 46 T C -1.015 173.704 174.700 0.033 0.000 0.999 46 T CA -0.424 61.592 62.100 -0.141 0.000 0.983 46 T CB 0.402 69.192 68.868 -0.131 0.000 0.968 46 T HN 0.444 nan 8.240 nan 0.000 0.446 47 F N -0.143 119.724 119.950 -0.139 0.000 2.711 47 F HA 0.739 5.266 4.527 0.000 0.000 0.313 47 F C -1.414 174.371 175.800 -0.025 0.000 1.141 47 F CA -1.401 56.581 58.000 -0.030 0.000 0.941 47 F CB 1.129 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 1.829 122.341 120.400 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 2.098 42.962 40.800 0.107 0.000 1.078 48 D HN 0.218 nan 8.370 nan 0.000 0.495 49 P HA -0.094 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 1.015 64.266 63.100 0.251 0.000 0.795 49 P CB 0.285 31.991 31.700 0.011 0.000 0.775 50 A N -0.629 122.305 122.820 0.189 0.000 2.015 50 A HA -0.181 4.139 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 1.588 53.717 52.037 0.153 0.000 0.646 50 A CB -0.928 18.153 19.000 0.134 0.000 0.806 50 A HN 0.153 nan 8.150 nan 0.000 0.448 51 N N -0.358 118.424 118.700 0.136 0.000 2.305 51 N HA 0.038 4.778 4.740 0.000 0.000 0.179 51 N C 0.591 176.138 175.510 0.062 0.000 1.019 51 N CA 1.073 54.180 53.050 0.096 0.000 0.869 51 N CB 0.063 38.613 38.487 0.105 0.000 1.000 51 N HN 0.772 nan 8.380 nan 0.000 0.431 52 R N -1.389 119.172 120.500 0.101 0.000 2.664 52 R HA 0.441 4.781 4.340 0.000 0.000 0.266 52 R C -0.541 175.769 176.300 0.016 0.000 1.046 52 R CA -0.514 55.561 56.100 -0.042 0.000 0.885 52 R CB 0.905 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 -0.470 115.191 115.700 -0.065 0.000 2.744 53 S HA 0.188 4.658 4.470 0.000 0.000 0.265 53 S C -0.122 174.555 174.600 0.129 0.000 1.065 53 S CA -0.167 58.112 58.200 0.131 0.000 1.191 53 S CB 0.786 64.113 63.200 0.211 0.000 1.150 53 S HN 0.242 nan 8.310 nan 0.000 0.646 54 V N 2.952 122.755 119.914 -0.185 0.000 2.398 54 V HA 0.665 4.785 4.120 0.000 0.000 0.286 54 V C -1.207 174.604 176.094 -0.471 0.000 1.026 54 V CA -0.433 61.768 62.300 -0.165 0.000 0.868 54 V CB 0.840 32.569 31.823 -0.156 0.000 0.982 54 V HN 0.401 nan 8.190 nan 0.000 0.443 55 F N 1.616 121.495 119.950 -0.119 0.000 2.576 55 F HA 0.540 5.067 4.527 0.000 0.000 0.313 55 F C 0.081 175.800 175.800 -0.136 0.000 1.078 55 F CA -0.859 57.071 58.000 -0.116 0.000 0.921 55 F CB 2.088 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 2.390 122.819 120.400 0.049 0.000 2.471 56 D HA 0.388 5.028 4.640 0.000 0.000 0.245 56 D C -1.011 175.297 176.300 0.014 0.000 1.116 56 D CA -0.116 53.874 54.000 -0.017 0.000 0.853 56 D CB 2.581 43.347 40.800 -0.057 0.000 1.123 56 D HN 0.107 nan 8.370 nan 0.000 0.540 57 V N 2.171 122.067 119.914 -0.031 0.000 2.481 57 V HA 0.259 4.379 4.120 0.000 0.000 0.286 57 V C 0.597 176.663 176.094 -0.046 0.000 1.042 57 V CA -0.253 62.038 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 7.252 121.802 114.554 -0.007 0.000 2.853 58 T HA 0.372 4.722 4.350 0.000 0.000 0.317 58 T C -2.140 172.574 174.700 0.024 0.000 1.059 58 T CA -0.770 61.325 62.100 -0.009 0.000 0.954 58 T CB 1.055 69.921 68.868 -0.005 0.000 0.994 58 T HN 0.568 nan 8.240 nan 0.000 0.479 59 P HA 0.467 nan 4.420 nan 0.000 0.277 59 P C -0.572 176.783 177.300 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 1.461 124.325 122.820 0.072 0.000 2.371 60 A HA 0.222 4.542 4.320 0.000 0.000 0.257 60 A C 0.374 177.927 177.584 -0.052 0.000 1.089 60 A CA -0.443 51.588 52.037 -0.010 0.000 0.794 60 A CB -0.457 18.509 19.000 -0.056 0.000 1.029 60 A HN 0.490 nan 8.150 nan 0.000 0.488 61 N N 1.426 120.088 118.700 -0.063 0.000 3.083 61 N HA 0.344 5.084 4.740 0.000 0.000 0.260 61 N C -1.305 174.129 175.510 -0.126 0.000 1.163 61 N CA 0.130 53.138 53.050 -0.071 0.000 1.060 61 N CB 0.967 39.431 38.487 -0.039 0.000 1.345 61 N HN 0.282 nan 8.380 nan 0.000 0.515 62 V N 0.316 120.087 119.914 -0.238 0.000 2.419 62 V HA 0.612 4.732 4.120 0.000 0.000 0.287 62 V C 0.890 176.852 176.094 -0.220 0.000 1.017 62 V CA -0.544 61.590 62.300 -0.277 0.000 0.844 62 V CB 0.906 32.449 31.823 -0.468 0.000 1.011 62 V HN 0.740 nan 8.190 nan 0.000 0.429 63 G N 5.495 114.253 108.800 -0.068 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 0.182 45.292 45.100 0.017 0.000 0.966 63 G HN 0.747 nan 8.290 nan 0.000 0.560 64 I N 0.933 121.551 120.570 0.081 0.000 2.304 64 I HA 0.390 4.560 4.170 0.000 0.000 0.291 64 I C 0.465 176.633 176.117 0.085 0.000 1.018 64 I CA -0.721 60.618 61.300 0.064 0.000 1.260 64 I CB 1.521 39.561 38.000 0.066 0.000 1.390 64 I HN 0.334 nan 8.210 nan 0.000 0.475 65 V N 7.760 127.690 119.914 0.026 0.000 2.461 65 V HA 0.170 4.290 4.120 0.000 0.000 0.275 65 V C 0.951 176.998 176.094 -0.078 0.000 1.047 65 V CA -0.284 61.995 62.300 -0.034 0.000 0.955 65 V CB 1.112 32.871 31.823 -0.106 0.000 0.988 65 V HN 0.753 nan 8.190 nan 0.000 0.471 66 K N 2.983 123.342 120.400 -0.069 0.000 2.276 66 K HA 0.449 4.769 4.320 0.000 0.000 0.198 66 K C 0.821 177.353 176.600 -0.114 0.000 1.052 66 K CA 0.721 57.008 56.287 -0.001 0.000 0.984 66 K CB 0.720 33.298 32.500 0.132 0.000 0.836 66 K HN 0.904 nan 8.250 nan 0.000 0.490 67 G N 0.190 108.708 108.800 -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 -1.982 172.067 174.900 -1.417 0.000 1.300 67 G CA -1.010 43.465 45.100 -1.042 0.000 0.843 67 G HN -0.007 nan 8.290 nan 0.000 0.527 68 F N -0.477 118.868 119.950 -1.008 0.000 2.547 68 F HA 0.664 5.191 4.527 0.000 0.000 0.316 68 F C -0.237 175.435 175.800 -0.213 0.000 1.121 68 F CA -0.823 56.937 58.000 -0.401 0.000 0.911 68 F CB 2.344 41.210 39.000 -0.223 0.000 1.179 68 F HN 0.420 nan 8.300 nan 0.000 0.443 69 L N 4.451 125.939 121.223 0.442 0.000 2.272 69 L HA 0.718 5.058 4.340 0.000 0.000 0.289 69 L C -1.046 176.169 176.870 0.576 0.000 1.032 69 L CA -0.518 54.720 54.840 0.663 0.000 0.810 69 L CB 1.128 43.608 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 0.048 176.327 176.094 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 4.296 124.794 120.400 0.164 0.000 2.201 71 K HA 0.695 5.015 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 3.497 123.368 119.914 -0.072 0.000 2.531 72 V HA 0.361 4.481 4.120 0.000 0.000 0.301 72 V C -0.304 175.801 176.094 0.018 0.000 1.034 72 V CA -0.843 61.517 62.300 0.100 0.000 0.865 72 V CB 1.619 33.625 31.823 0.305 0.000 0.995 72 V HN 1.013 nan 8.190 nan 0.000 0.424 73 T N 1.262 115.817 114.554 0.002 0.000 2.916 73 T HA 0.972 5.322 4.350 0.000 0.000 0.292 73 T C -0.489 174.214 174.700 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 71.208 68.868 -0.008 0.000 1.118 73 T HN 1.438 nan 8.240 nan 0.000 0.497 74 A N 0.486 123.346 122.820 0.067 0.000 2.612 74 A HA 0.911 5.231 4.320 0.000 0.000 0.293 74 A C -1.083 176.585 177.584 0.140 0.000 1.075 74 A CA -0.753 51.355 52.037 0.119 0.000 0.680 74 A CB 1.172 20.358 19.000 0.309 0.000 1.279 74 A HN 1.731 nan 8.150 nan 0.000 0.411 75 A N 1.075 123.985 122.820 0.150 0.000 2.330 75 A HA 0.775 5.095 4.320 0.000 0.000 0.313 75 A C -0.921 176.730 177.584 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 -0.303 175.716 176.117 -0.163 0.000 1.010 76 I CA -0.257 60.982 61.300 -0.103 0.000 1.098 76 I CB 2.582 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 4.172 118.615 114.554 -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 1.039 69.840 68.868 -0.111 0.000 0.943 77 T HN 0.411 nan 8.240 nan 0.000 0.444 78 N N 2.881 121.433 118.700 -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 -0.462 52.439 53.050 -0.247 0.000 0.935 78 N CB 0.248 38.598 38.487 -0.228 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 -0.130 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 -0.055 0.000 1.134 79 N CA 0.076 53.075 53.050 -0.085 0.000 0.878 79 N CB -0.156 38.278 38.487 -0.088 0.000 0.972 79 N HN 0.647 nan 8.380 nan 0.000 0.456 80 H N 0.456 119.458 119.070 -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 0.321 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 1.965 179.569 177.584 0.033 0.000 1.175 81 A CA 2.104 54.065 52.037 -0.127 0.000 0.627 81 A CB -0.464 18.425 19.000 -0.184 0.000 0.815 81 A HN 0.873 nan 8.150 nan 0.000 0.443 82 T N -4.860 109.840 114.554 0.243 0.000 3.010 82 T HA 0.196 4.546 4.350 0.000 0.000 0.253 82 T C 0.272 175.054 174.700 0.135 0.000 0.939 82 T CA -0.230 61.978 62.100 0.179 0.000 0.910 82 T CB 0.130 69.076 68.868 0.130 0.000 1.226 82 T HN 0.213 nan 8.240 nan 0.000 0.508 83 E N 1.671 121.949 120.200 0.129 0.000 2.242 83 E HA 0.733 5.083 4.350 0.000 0.000 0.275 83 E C -0.284 176.230 176.600 -0.144 0.000 1.002 83 E CA -0.479 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 1.671 124.429 122.820 -0.104 0.000 2.239 84 A HA 0.676 4.996 4.320 0.000 0.000 0.303 84 A C -0.082 177.451 177.584 -0.084 0.000 1.114 84 A CA -0.536 51.452 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 -4.006 115.874 119.914 -0.056 0.000 3.078 85 V HA 0.942 5.062 4.120 0.000 0.000 0.311 85 V C -0.234 175.945 176.094 0.141 0.000 1.138 85 V CA -0.326 61.990 62.300 0.026 0.000 1.007 85 V CB 1.118 32.955 31.823 0.022 0.000 1.045 85 V HN 1.883 nan 8.190 nan 0.000 0.432 86 A N 2.621 125.581 122.820 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 51.204 52.037 0.246 0.000 0.750 86 A CB 1.482 20.543 19.000 0.102 0.000 1.296 86 A HN 1.087 nan 8.150 nan 0.000 0.423 87 L N 1.827 123.066 121.223 0.027 0.000 2.514 87 L HA 0.165 4.505 4.340 0.000 0.000 0.280 87 L C 1.498 178.271 176.870 -0.163 0.000 1.223 87 L CA 0.072 54.719 54.840 -0.322 0.000 0.864 87 L CB 0.547 42.453 42.059 -0.254 0.000 1.118 87 L HN 1.000 nan 8.230 nan 0.000 0.494 88 T N -1.995 112.436 114.554 -0.204 0.000 2.770 88 T HA 0.082 4.432 4.350 0.000 0.000 0.281 88 T C 0.747 175.369 174.700 -0.131 0.000 0.981 88 T CA -0.769 61.231 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 55.041 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 0.181 120.073 119.950 -0.096 0.000 2.473 90 F HA 0.242 4.769 4.527 0.000 0.000 0.294 90 F C 2.193 177.948 175.800 -0.075 0.000 1.103 90 F CA 0.453 58.432 58.000 -0.035 0.000 1.442 90 F CB -0.959 37.996 39.000 -0.074 0.000 1.097 90 F HN -0.021 nan 8.300 nan 0.000 0.547 91 G N 2.653 111.483 108.800 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 -1.119 173.759 174.900 -0.037 0.000 1.286 91 G CA 0.560 45.605 45.100 -0.091 0.000 1.004 91 G HN 0.210 nan 8.290 nan 0.000 0.548 92 P HA 0.026 nan 4.420 nan 0.000 0.225 92 P C 1.626 178.930 177.300 0.008 0.000 1.148 92 P CA 2.362 65.469 63.100 0.012 0.000 0.779 92 P CB -0.384 31.316 31.700 -0.001 0.000 0.780 93 A N 0.051 122.833 122.820 -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 -0.077 0.000 0.701 93 A CB -1.003 17.828 19.000 -0.281 0.000 0.789 93 A HN 0.124 nan 8.150 nan 0.000 0.465 94 N N -0.323 118.502 118.700 0.207 0.000 2.314 94 N HA 0.175 4.915 4.740 0.000 0.000 0.200 94 N C 1.097 176.747 175.510 0.233 0.000 1.135 94 N CA 0.092 53.288 53.050 0.243 0.000 0.835 94 N CB 0.043 38.659 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 0.344 177.398 176.870 0.307 0.000 1.094 95 L CA 0.829 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 0.119 4.239 4.120 0.000 0.000 0.283 96 V C 0.547 176.545 176.094 -0.159 0.000 1.023 96 V CA -0.525 61.646 62.300 -0.214 0.000 0.857 96 V CB 1.665 33.052 31.823 -0.728 0.000 0.985 96 V HN 0.184 nan 8.190 nan 0.000 0.443 97 Q N 3.552 123.268 119.800 -0.140 0.000 2.089 97 Q HA 0.193 4.533 4.340 0.000 0.000 0.195 97 Q C 0.489 176.390 176.000 -0.164 0.000 0.963 97 Q CA 1.088 56.851 55.803 -0.068 0.000 0.834 97 Q CB 0.382 29.115 28.738 -0.007 0.000 0.906 97 Q HN 0.603 nan 8.270 nan 0.000 0.452 98 R N -0.119 120.237 120.500 -0.239 0.000 2.725 98 R HA 0.571 4.911 4.340 0.000 0.000 0.277 98 R C -1.073 175.027 176.300 -0.334 0.000 0.987 98 R CA -0.575 55.374 56.100 -0.252 0.000 0.901 98 R CB 2.547 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 -0.194 119.533 119.914 -0.311 0.000 2.569 99 V HA 0.667 4.787 4.120 0.000 0.000 0.301 99 V C -0.478 175.474 176.094 -0.236 0.000 1.044 99 V CA -0.781 61.326 62.300 -0.322 0.000 0.874 99 V CB 1.725 33.317 31.823 -0.385 0.000 1.002 99 V HN 0.654 nan 8.190 nan 0.000 0.424 100 I N 5.011 125.460 120.570 -0.201 0.000 2.582 100 I HA 0.561 4.731 4.170 0.000 0.000 0.292 100 I C -1.448 174.567 176.117 -0.171 0.000 1.066 100 I CA -0.730 60.459 61.300 -0.184 0.000 1.053 100 I CB 2.528 40.453 38.000 -0.124 0.000 1.241 100 I HN 0.818 nan 8.210 nan 0.000 0.421 101 Y N 6.110 126.187 120.300 -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 -0.451 0.000 0.973 101 Y CA -0.769 57.136 58.100 -0.325 0.000 1.064 101 Y CB 1.495 39.791 38.460 -0.273 0.000 1.207 101 Y HN 0.368 nan 8.280 nan 0.000 0.452 102 Y N 4.175 123.894 120.300 -0.969 0.000 2.391 102 Y HA 0.299 4.849 4.550 0.000 0.000 0.341 102 Y C -0.277 175.023 175.900 -1.001 0.000 0.965 102 Y CA -1.126 56.587 58.100 -0.644 0.000 1.067 102 Y CB 1.318 39.575 38.460 -0.339 0.000 1.199 102 Y HN 0.718 nan 8.280 nan 0.000 0.450 103 D N 2.514 122.716 120.400 -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 0.333 41.233 40.800 0.167 0.000 1.091 103 D HN 0.158 nan 8.370 nan 0.000 0.527 104 P HA -0.085 nan 4.420 nan 0.000 0.219 104 P C 0.128 177.437 177.300 0.015 0.000 1.146 104 P CA 1.120 64.225 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 -1.379 119.048 120.400 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 0.194 54.221 54.000 0.045 0.000 0.861 105 D CB -0.617 40.221 40.800 0.062 0.000 0.912 105 D HN 0.043 nan 8.370 nan 0.000 0.521 106 N N 0.906 119.636 118.700 0.051 0.000 2.776 106 N HA -0.170 4.570 4.740 0.000 0.000 0.250 106 N C -0.493 175.132 175.510 0.191 0.000 1.112 106 N CA 0.574 53.667 53.050 0.072 0.000 0.733 106 N CB -0.986 37.495 38.487 -0.010 0.000 1.097 106 N HN 0.374 nan 8.380 nan 0.000 0.558 107 Q N 0.581 120.494 119.800 0.189 0.000 2.267 107 Q HA 0.236 4.576 4.340 0.000 0.000 0.255 107 Q C 0.677 176.801 176.000 0.206 0.000 0.923 107 Q CA -0.245 55.666 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 2.492 123.037 120.500 0.075 0.000 2.438 108 R HA 0.147 4.487 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 0.197 56.166 56.100 -0.217 0.000 1.034 108 R CB 0.524 30.659 30.300 -0.274 0.000 0.993 108 R HN 0.695 nan 8.270 nan 0.000 0.459 109 H N 0.982 119.959 119.070 -0.155 0.000 4.873 109 H HA 0.149 4.705 4.556 0.000 0.000 0.150 109 H C 0.030 175.252 175.328 -0.178 0.000 1.395 109 H CA -0.474 55.526 56.048 -0.080 0.000 0.838 109 H CB 0.139 29.941 29.762 0.066 0.000 1.471 109 H HN 0.443 nan 8.280 nan 0.000 0.374 110 T N 1.783 116.313 114.554 -0.039 0.000 2.928 110 T HA 0.013 4.363 4.350 0.000 0.000 0.305 110 T C 0.237 174.844 174.700 -0.154 0.000 1.035 110 T CA 0.604 62.605 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 2.404 122.524 120.200 -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 1.096 30.746 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 -0.152 0.000 1.020 112 T CB 1.565 70.404 68.868 -0.048 0.000 1.503 112 T HN 0.189 nan 8.240 nan 0.000 0.497 113 S N 0.063 115.522 115.700 -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 -0.105 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 1.559 110.132 108.800 -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 1.358 176.218 174.900 -0.065 0.000 1.158 114 G CA 0.750 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 0.224 121.467 121.300 -0.095 0.000 2.363 115 W HA -0.060 4.600 4.660 0.000 0.000 0.296 115 W C 1.803 178.002 176.519 -0.535 0.000 1.212 115 W CA 0.880 57.968 57.345 -0.428 0.000 1.260 115 W CB -1.099 28.061 29.460 -0.500 0.000 1.131 115 W HN 0.425 nan 8.180 nan 0.000 0.530 116 H N 1.188 119.841 119.070 -0.695 0.000 2.326 116 H HA -0.182 4.374 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 1.797 57.587 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 1.019 121.995 121.223 -0.411 0.000 2.012 117 L HA -0.212 4.128 4.340 0.000 0.000 0.210 117 L C 2.556 179.322 176.870 -0.173 0.000 1.073 117 L CA 2.450 57.090 54.840 -0.335 0.000 0.748 117 L CB -1.156 40.770 42.059 -0.222 0.000 0.891 117 L HN 0.374 nan 8.230 nan 0.000 0.431 118 H N -1.313 117.675 119.070 -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 2.205 58.173 56.048 -0.134 0.000 1.327 118 H CB -0.332 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 -0.275 119.584 119.950 -0.152 0.000 2.216 119 F HA -0.099 4.428 4.527 0.000 0.000 0.300 119 F C 2.639 178.387 175.800 -0.087 0.000 1.085 119 F CA 0.837 58.795 58.000 -0.069 0.000 1.326 119 F CB -0.941 38.056 39.000 -0.006 0.000 1.027 119 F HN 0.101 nan 8.300 nan 0.000 0.497 120 V N 0.050 119.966 119.914 0.004 0.000 2.453 120 V HA -0.264 3.856 4.120 0.000 0.000 0.247 120 V C 1.904 177.939 176.094 -0.097 0.000 1.048 120 V CA 1.772 64.054 62.300 -0.030 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 -0.277 118.268 118.700 -0.258 0.000 2.104 121 N HA -0.180 4.561 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 1.773 54.536 53.050 -0.478 0.000 0.853 121 N CB -0.199 37.558 38.487 -1.217 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 -0.097 4.253 4.350 0.000 0.000 0.266 122 T C 2.065 176.733 174.700 -0.053 0.000 1.037 122 T CA 1.209 63.279 62.100 -0.051 0.000 1.146 122 T CB -0.331 68.484 68.868 -0.088 0.000 0.865 122 T HN 0.329 nan 8.240 nan 0.000 0.435 123 A N 1.619 124.419 122.820 -0.033 0.000 1.908 123 A HA -0.151 4.169 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 1.674 53.657 52.037 -0.089 0.000 0.627 123 A CB -0.417 18.498 19.000 -0.141 0.000 0.818 123 A HN 0.470 nan 8.150 nan 0.000 0.445 124 K N -0.971 119.429 120.400 -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 0.693 nan 8.250 nan 0.000 0.466 125 Q N -0.063 119.741 119.800 0.008 0.000 2.212 125 Q HA -0.062 4.278 4.340 0.000 0.000 0.199 125 Q C 0.755 176.746 176.000 -0.015 0.000 0.950 125 Q CA 1.207 57.022 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 0.386 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 45.248 45.100 -0.042 0.000 0.660 126 G HN 0.834 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 -3.153 174.396 177.584 -0.059 0.000 1.048 127 A CA -0.682 51.304 52.037 -0.084 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 0.526 63.639 63.100 0.020 0.000 0.762 128 P CB -0.134 31.580 31.700 0.023 0.000 0.764 129 F N 5.807 125.753 119.950 -0.006 0.000 2.580 129 F HA -0.060 4.467 4.527 0.000 0.000 0.398 129 F C 1.147 176.966 175.800 0.031 0.000 1.023 129 F CA 0.343 58.351 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 3.543 124.431 121.223 -0.557 0.000 3.839 130 L HA -0.321 4.019 4.340 0.000 0.000 0.416 130 L C 0.615 177.342 176.870 -0.239 0.000 1.195 130 L CA 0.551 55.070 54.840 -0.534 0.000 0.946 130 L CB -2.388 39.201 42.059 -0.783 0.000 1.891 130 L HN 0.718 nan 8.230 nan 0.000 0.963 131 S N -1.870 113.752 115.700 -0.130 0.000 2.632 131 S HA 0.540 5.010 4.470 0.000 0.000 0.267 131 S C 0.297 174.852 174.600 -0.076 0.000 1.276 131 S CA -0.056 58.105 58.200 -0.065 0.000 0.998 131 S CB 2.201 65.388 63.200 -0.022 0.000 0.953 131 S HN 0.270 nan 8.310 nan 0.000 0.547 132 S N 1.567 117.237 115.700 -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 -0.023 0.000 0.981 132 S HN 0.787 nan 8.310 nan 0.000 0.466 133 M N 6.303 125.876 119.600 -0.045 0.000 2.217 133 M HA 0.394 4.874 4.480 0.000 0.000 0.354 133 M C -1.102 175.179 176.300 -0.031 0.000 1.225 133 M CA -0.321 54.953 55.300 -0.042 0.000 1.137 133 M CB 0.631 33.195 32.600 -0.059 0.000 1.576 133 M HN 0.408 nan 8.290 nan 0.000 0.461 134 V N 5.143 125.045 119.914 -0.021 0.000 2.498 134 V HA 0.442 4.562 4.120 0.000 0.000 0.279 134 V C 0.506 176.590 176.094 -0.016 0.000 1.048 134 V CA -0.128 62.166 62.300 -0.010 0.000 0.967 134 V CB 0.926 32.747 31.823 -0.003 0.000 0.988 134 V HN 1.027 nan 8.190 nan 0.000 0.473 135 T N -0.041 114.508 114.554 -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 -0.256 61.836 62.100 -0.013 0.000 1.008 135 T CB 1.881 70.727 68.868 -0.037 0.000 1.259 135 T HN 0.620 nan 8.240 nan 0.000 0.520 136 D N -0.125 120.277 120.400 0.003 0.000 2.328 136 D HA 0.080 4.720 4.640 0.000 0.000 0.226 136 D C 0.626 176.942 176.300 0.027 0.000 1.066 136 D CA -0.194 53.813 54.000 0.012 0.000 0.861 136 D CB -0.347 40.456 40.800 0.006 0.000 0.912 136 D HN 0.383 nan 8.370 nan 0.000 0.521 137 S N 1.740 117.465 115.700 0.042 0.000 2.525 137 S HA 0.103 4.573 4.470 0.000 0.000 0.285 137 S C -1.057 173.596 174.600 0.088 0.000 1.283 137 S CA -0.943 57.307 58.200 0.083 0.000 1.072 137 S CB 1.037 64.331 63.200 0.156 0.000 0.867 137 S HN 0.094 nan 8.310 nan 0.000 0.492 138 P HA 0.081 nan 4.420 nan 0.000 0.227 138 P C 0.128 177.446 177.300 0.029 0.000 1.161 138 P CA 0.307 63.430 63.100 0.039 0.000 0.788 138 P CB -0.028 31.687 31.700 0.025 0.000 0.822 139 I N 1.113 121.714 120.570 0.051 0.000 2.648 139 I HA -0.020 4.150 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 0.275 61.547 61.300 -0.046 0.000 1.426 139 I CB 0.225 38.194 38.000 -0.053 0.000 1.381 139 I HN -0.275 nan 8.210 nan 0.000 0.571 140 K N 6.449 126.742 120.400 -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 -0.019 56.192 56.287 -0.126 0.000 1.197 140 K CB -0.534 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 0.853 39.297 38.460 -0.026 0.000 1.350 141 Y HN 0.432 nan 8.280 nan 0.000 0.575 142 G N 0.095 108.989 108.800 0.158 0.000 2.302 142 G HA2 -0.038 3.922 3.960 0.000 0.000 0.264 142 G HA3 -0.038 3.922 3.960 0.000 0.000 0.264 142 G C -1.736 173.189 174.900 0.041 0.000 1.335 142 G CA -0.816 44.329 45.100 0.075 0.000 0.982 142 G HN 0.530 nan 8.290 nan 0.000 0.473 143 D N 0.611 121.025 120.400 0.024 0.000 2.517 143 D HA 0.453 5.093 4.640 0.000 0.000 0.220 143 D C 1.386 177.695 176.300 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 0.242 nan 8.370 nan 0.000 0.516 144 V N 2.827 122.748 119.914 0.011 0.000 2.685 144 V HA -0.025 4.095 4.120 0.000 0.000 0.244 144 V C 1.861 177.959 176.094 0.006 0.000 1.054 144 V CA 0.778 63.081 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 -0.478 119.125 119.600 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 55.375 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 1.198 119.911 118.700 0.023 0.000 2.699 146 N HA -0.142 4.598 4.740 0.000 0.000 0.256 146 N C 1.031 176.580 175.510 0.065 0.000 0.993 146 N CA 0.274 53.347 53.050 0.039 0.000 0.759 146 N CB -1.216 37.299 38.487 0.047 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 -0.114 4.006 4.120 0.000 0.000 0.248 147 V C 1.405 177.603 176.094 0.174 0.000 1.053 147 V CA 1.568 63.906 62.300 0.062 0.000 1.027 147 V CB 0.011 31.753 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 -1.350 174.804 176.117 0.062 0.000 1.009 148 I CA -0.444 60.915 61.300 0.099 0.000 1.111 148 I CB 1.659 39.701 38.000 0.069 0.000 1.262 148 I HN 0.375 nan 8.210 nan 0.000 0.443 149 D N 6.021 126.462 120.400 0.067 0.000 2.623 149 D HA 0.778 5.418 4.640 0.000 0.000 0.241 149 D C -1.478 174.865 176.300 0.071 0.000 1.241 149 D CA -0.710 53.326 54.000 0.060 0.000 0.788 149 D CB 2.444 43.280 40.800 0.061 0.000 1.413 149 D HN 0.561 nan 8.370 nan 0.000 0.429 150 A N 0.902 123.768 122.820 0.077 0.000 2.547 150 A HA 0.612 4.932 4.320 0.000 0.000 0.298 150 A C -3.087 174.576 177.584 0.132 0.000 1.062 150 A CA -1.126 50.981 52.037 0.117 0.000 0.748 150 A CB 1.293 20.345 19.000 0.087 0.000 1.288 150 A HN 0.417 nan 8.150 nan 0.000 0.396 151 P HA 0.353 nan 4.420 nan 0.000 0.268 151 P C 1.053 178.481 177.300 0.213 0.000 1.204 151 P CA 0.502 63.698 63.100 0.159 0.000 0.768 151 P CB 1.120 32.898 31.700 0.129 0.000 0.842 152 A N 2.919 125.821 122.820 0.137 0.000 1.972 152 A HA -0.008 4.312 4.320 0.000 0.000 0.219 152 A C 0.970 178.670 177.584 0.193 0.000 1.169 152 A CA 1.929 54.040 52.037 0.124 0.000 0.635 152 A CB -0.933 18.111 19.000 0.073 0.000 0.810 152 A HN 0.649 nan 8.150 nan 0.000 0.446 153 T N -3.665 110.996 114.554 0.178 0.000 2.883 153 T HA 0.680 5.030 4.350 0.000 0.000 0.301 153 T C -0.868 173.856 174.700 0.041 0.000 1.158 153 T CA -0.621 61.567 62.100 0.147 0.000 1.007 153 T CB 1.512 70.421 68.868 0.068 0.000 1.186 153 T HN 0.169 nan 8.240 nan 0.000 0.499 154 I N 1.692 122.211 120.570 -0.085 0.000 2.439 154 I HA 0.578 4.748 4.170 0.000 0.000 0.283 154 I C 0.646 176.684 176.117 -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 1.031 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 0.707 5.027 4.320 0.000 0.000 0.255 155 A C 0.614 178.158 177.584 -0.066 0.000 1.099 155 A CA -0.252 51.749 52.037 -0.059 0.000 0.801 155 A CB 0.403 19.381 19.000 -0.036 0.000 1.062 155 A HN 0.835 nan 8.150 nan 0.000 0.496 156 A N -0.360 122.438 122.820 -0.038 0.000 2.548 156 A HA 0.466 4.786 4.320 0.000 0.000 0.247 156 A C 1.601 179.167 177.584 -0.030 0.000 1.067 156 A CA 0.862 52.890 52.037 -0.014 0.000 0.757 156 A CB -1.086 17.932 19.000 0.030 0.000 0.996 156 A HN 2.735 nan 8.150 nan 0.000 0.504 157 G N 0.910 109.684 108.800 -0.044 0.000 2.199 157 G HA2 0.121 4.081 3.960 0.000 0.000 0.254 157 G HA3 0.121 4.081 3.960 0.000 0.000 0.254 157 G C 0.587 175.453 174.900 -0.058 0.000 0.982 157 G CA 0.593 45.663 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 0.841 5.161 4.320 0.000 0.000 0.304 158 A C 0.281 177.808 177.584 -0.096 0.000 1.100 158 A CA 0.721 52.715 52.037 -0.072 0.000 0.839 158 A CB 1.011 19.971 19.000 -0.067 0.000 1.121 158 A HN 0.717 nan 8.150 nan 0.000 0.496 159 T N 0.513 115.021 114.554 -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 0.054 62.107 62.100 -0.079 0.000 0.960 159 T CB 1.564 70.403 68.868 -0.049 0.000 0.948 159 T HN 1.042 nan 8.240 nan 0.000 0.438 160 G N 1.854 110.608 108.800 -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 -0.947 173.966 174.900 0.022 0.000 1.168 160 G CA -0.605 44.478 45.100 -0.029 0.000 0.936 160 G HN 0.488 nan 8.290 nan 0.000 0.479 161 E N 0.553 120.783 120.200 0.051 0.000 2.171 161 E HA 0.521 4.871 4.350 0.000 0.000 0.271 161 E C -0.928 175.730 176.600 0.097 0.000 0.916 161 E CA -0.570 55.870 56.400 0.067 0.000 0.774 161 E CB 2.428 32.156 29.700 0.048 0.000 1.128 161 E HN 0.146 nan 8.360 nan 0.000 0.403 162 L N 1.288 122.581 121.223 0.116 0.000 2.341 162 L HA 0.561 4.901 4.340 0.000 0.000 0.267 162 L C -0.020 176.909 176.870 0.097 0.000 1.009 162 L CA -0.457 54.459 54.840 0.127 0.000 0.819 162 L CB 2.143 44.310 42.059 0.180 0.000 1.323 162 L HN 0.354 nan 8.230 nan 0.000 0.425 163 T N 2.923 117.528 114.554 0.086 0.000 2.971 163 T HA 0.728 5.078 4.350 0.000 0.000 0.304 163 T C -0.974 173.764 174.700 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 -2.222 174.023 176.300 -0.091 0.000 1.253 164 M CA -0.705 54.585 55.300 -0.017 0.000 0.867 164 M CB 2.452 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 1.177 121.434 120.300 -0.072 0.000 2.499 165 Y HA 0.642 5.192 4.550 0.000 0.000 0.347 165 Y C -1.428 174.506 175.900 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 1.016 121.609 120.300 0.488 0.000 2.477 166 Y HA 0.265 4.815 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 -1.495 56.794 58.100 0.315 0.000 1.033 166 Y CB 1.963 40.486 38.460 0.105 0.000 1.245 166 Y HN 0.639 nan 8.280 nan 0.000 0.455 167 W N 5.194 126.594 121.300 0.168 0.000 2.329 167 W HA 0.656 5.316 4.660 0.000 0.000 0.312 167 W C -1.848 174.697 176.519 0.042 0.000 1.054 167 W CA -1.005 56.423 57.345 0.138 0.000 1.245 167 W CB 1.409 30.914 29.460 0.075 0.000 1.255 167 W HN 0.304 nan 8.180 nan 0.000 0.436 168 V N 9.418 129.036 119.914 -0.493 0.000 2.334 168 V HA 0.186 4.306 4.120 0.000 0.000 0.267 168 V C -1.599 173.999 176.094 -0.828 0.000 1.040 168 V CA -1.586 60.434 62.300 -0.466 0.000 0.866 168 V CB 0.919 32.588 31.823 -0.257 0.000 1.019 168 V HN 0.364 nan 8.190 nan 0.000 0.468 169 P HA 0.374 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 -0.285 62.622 63.100 -0.322 0.000 0.800 169 P CB 2.457 34.272 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 1.392 178.395 176.870 0.222 0.000 1.134 170 L CA 0.138 54.932 54.840 -0.077 0.000 0.850 170 L CB -0.809 41.086 42.059 -0.274 0.000 1.172 170 L HN 0.328 nan 8.230 nan 0.000 0.498 171 A N -0.965 121.966 122.820 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 0.317 0.000 1.082 171 A CA -0.015 52.159 52.037 0.228 0.000 0.785 171 A CB -0.007 19.084 19.000 0.153 0.000 1.020 171 A HN 0.357 nan 8.150 nan 0.000 0.489 172 Y N 2.217 122.541 120.300 0.040 0.000 2.181 172 Y HA -0.036 4.514 4.550 0.000 0.000 0.288 172 Y C 1.233 177.118 175.900 -0.024 0.000 1.146 172 Y CA 1.735 59.687 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 0.567 175.164 174.600 -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 64.323 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 1.393 177.979 176.600 -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 -2.685 111.865 114.554 -0.006 0.000 2.990 175 T HA 0.040 4.390 4.350 0.000 0.000 0.250 175 T C 0.388 175.109 174.700 0.035 0.000 1.041 175 T CA -0.280 61.825 62.100 0.009 0.000 1.010 175 T CB 0.408 69.279 68.868 0.005 0.000 1.003 175 T HN -0.108 nan 8.240 nan 0.000 0.499 176 D N 1.242 121.686 120.400 0.072 0.000 2.460 176 D HA 0.303 4.943 4.640 0.000 0.000 0.232 176 D C 0.672 177.023 176.300 0.085 0.000 1.079 176 D CA -0.686 53.369 54.000 0.092 0.000 0.864 176 D CB 0.916 41.835 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 0.772 177.651 176.870 0.014 0.000 1.150 177 L CA 0.188 55.051 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 0.809 115.334 114.554 -0.048 0.000 2.871 178 T HA 0.227 4.577 4.350 0.000 0.000 0.296 178 T C 1.259 175.946 174.700 -0.022 0.000 0.998 178 T CA 1.065 63.056 62.100 -0.183 0.000 1.162 178 T CB 0.890 69.423 68.868 -0.559 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 0.378 175.392 174.900 0.189 0.000 0.991 179 G CA -0.014 45.206 45.100 0.200 0.000 0.629 179 G HN 1.161 nan 8.290 nan 0.000 0.517 180 A N -0.467 122.421 122.820 0.114 0.000 2.429 180 A HA 0.634 4.954 4.320 0.000 0.000 0.242 180 A C 0.384 178.013 177.584 0.075 0.000 1.088 180 A CA 0.842 52.922 52.037 0.072 0.000 0.784 180 A CB 0.839 19.872 19.000 0.055 0.000 1.038 180 A HN 1.217 nan 8.150 nan 0.000 0.501 181 V N 1.785 121.721 119.914 0.036 0.000 2.487 181 V HA 0.309 4.429 4.120 0.000 0.000 0.298 181 V C -0.560 175.560 176.094 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 5.454 126.703 121.223 0.044 0.000 2.283 182 L HA 0.692 5.032 4.340 0.000 0.000 0.287 182 L C 0.519 177.394 176.870 0.009 0.000 1.073 182 L CA 0.198 55.046 54.840 0.014 0.000 0.822 182 L CB 0.739 42.799 42.059 0.001 0.000 1.186 182 L HN 0.741 nan 8.230 nan 0.000 0.436 183 A N 4.258 127.074 122.820 -0.007 0.000 2.786 183 A HA 0.487 4.807 4.320 0.000 0.000 0.346 183 A C 0.059 177.617 177.584 -0.044 0.000 1.265 183 A CA -0.441 51.590 52.037 -0.011 0.000 0.858 183 A CB -0.567 18.436 19.000 0.005 0.000 1.118 183 A HN 0.832 nan 8.150 nan 0.000 0.482 184 N N 0.554 119.223 118.700 -0.051 0.000 2.166 184 N HA 0.041 4.781 4.740 0.000 0.000 0.213 184 N C -0.122 175.358 175.510 -0.049 0.000 1.222 184 N CA 0.010 53.019 53.050 -0.068 0.000 0.900 184 N CB 0.380 38.797 38.487 -0.116 0.000 1.055 184 N HN 0.289 nan 8.380 nan 0.000 0.515 185 V N 2.704 122.598 119.914 -0.033 0.000 2.370 185 V HA 0.278 4.398 4.120 0.000 0.000 0.257 185 V C -1.499 174.583 176.094 -0.019 0.000 1.064 185 V CA -1.539 60.747 62.300 -0.023 0.000 0.975 185 V CB 1.013 32.827 31.823 -0.015 0.000 1.067 185 V HN -0.025 nan 8.190 nan 0.000 0.485 186 P HA -0.136 nan 4.420 nan 0.000 0.220 186 P C 1.706 178.998 177.300 -0.014 0.000 1.144 186 P CA 2.014 65.105 63.100 -0.015 0.000 0.800 186 P CB 0.170 31.864 31.700 -0.011 0.000 0.772 187 Q N 0.186 119.978 119.800 -0.013 0.000 1.917 187 Q HA -0.103 4.237 4.340 0.000 0.000 0.205 187 Q C 1.388 177.377 176.000 -0.018 0.000 0.988 187 Q CA 1.829 57.624 55.803 -0.014 0.000 0.851 187 Q CB -1.698 27.033 28.738 -0.012 0.000 0.916 187 Q HN 0.448 nan 8.270 nan 0.000 0.424 188 S N 0.703 116.392 115.700 -0.018 0.000 2.499 188 S HA 0.577 5.047 4.470 0.000 0.000 0.279 188 S C -0.481 174.104 174.600 -0.024 0.000 1.219 188 S CA -1.023 57.162 58.200 -0.024 0.000 1.062 188 S CB 1.366 64.553 63.200 -0.022 0.000 0.978 188 S HN 0.417 nan 8.310 nan 0.000 0.489 189 K N 2.438 122.818 120.400 -0.033 0.000 2.087 189 K HA 0.356 4.676 4.320 0.000 0.000 0.255 189 K C 0.424 176.995 176.600 -0.048 0.000 0.988 189 K CA -0.474 55.794 56.287 -0.031 0.000 0.915 189 K CB 0.711 33.191 32.500 -0.034 0.000 1.043 189 K HN 0.747 nan 8.250 nan 0.000 0.457 190 Q N 0.764 120.544 119.800 -0.034 0.000 2.316 190 Q HA 0.392 4.732 4.340 0.000 0.000 0.215 190 Q C -0.242 175.679 176.000 -0.132 0.000 1.020 190 Q CA -0.456 55.292 55.803 -0.093 0.000 0.970 190 Q CB 0.941 29.711 28.738 0.054 0.000 1.187 190 Q HN 0.364 nan 8.270 nan 0.000 0.546 191 R N 0.521 120.871 120.500 -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 55.372 56.100 -0.173 0.000 0.925 191 R CB 0.994 31.224 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 0.494 4.834 4.340 0.000 0.000 0.277 192 L C -1.020 175.735 176.870 -0.190 0.000 1.008 192 L CA -0.190 54.510 54.840 -0.233 0.000 0.846 192 L CB 1.239 43.013 42.059 -0.476 0.000 1.220 192 L HN 0.588 nan 8.230 nan 0.000 0.423 193 K N 5.446 125.759 120.400 -0.146 0.000 2.183 193 K HA 0.631 4.951 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 -0.515 55.689 56.287 -0.138 0.000 0.888 193 K CB 0.775 33.238 32.500 -0.062 0.000 1.078 193 K HN 0.696 nan 8.250 nan 0.000 0.459 194 L N 4.191 125.251 121.223 -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 -0.618 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 -1.042 175.392 176.600 -0.276 0.000 0.917 195 E CA -0.452 55.815 56.400 -0.221 0.000 0.757 195 E CB 1.301 30.917 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 2.375 196 F HA 0.365 4.892 4.527 0.000 0.000 0.313 196 F C 1.167 176.993 175.800 0.044 0.000 1.176 196 F CA -0.643 57.385 58.000 0.047 0.000 1.142 196 F CB 0.577 39.686 39.000 0.182 0.000 1.275 196 F HN 0.381 nan 8.300 nan 0.000 0.544 197 A N 1.543 124.521 122.820 0.262 0.000 2.386 197 A HA 0.444 4.764 4.320 0.000 0.000 0.246 197 A C -0.292 177.360 177.584 0.114 0.000 1.089 197 A CA -0.155 51.988 52.037 0.176 0.000 0.790 197 A CB -0.085 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 -0.998 117.813 118.700 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 -0.079 175.617 175.510 0.311 0.000 1.107 199 N CA 0.617 53.943 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 -0.896 117.926 118.700 0.204 0.000 2.356 200 N HA -0.021 4.719 4.740 0.000 0.000 0.178 200 N C 1.454 177.026 175.510 0.103 0.000 1.075 200 N CA 0.720 53.859 53.050 0.149 0.000 0.889 200 N CB 0.427 38.987 38.487 0.122 0.000 0.999 200 N HN 0.241 nan 8.380 nan 0.000 0.464 201 T N -3.095 111.503 114.554 0.074 0.000 3.000 201 T HA 0.319 4.669 4.350 0.000 0.000 0.248 201 T C 1.826 176.494 174.700 -0.054 0.000 1.034 201 T CA 0.111 62.235 62.100 0.040 0.000 1.060 201 T CB 0.113 69.025 68.868 0.073 0.000 0.983 201 T HN 0.036 nan 8.240 nan 0.000 0.482 202 A N 0.777 123.453 122.820 -0.240 0.000 2.119 202 A HA 0.435 4.755 4.320 0.000 0.000 0.216 202 A C 0.097 177.242 177.584 -0.732 0.000 1.152 202 A CA 0.213 51.893 52.037 -0.595 0.000 0.708 202 A CB -0.529 17.887 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 0.243 176.076 175.800 0.056 0.000 1.130 203 F CA -1.525 56.516 58.000 0.068 0.000 0.962 203 F CB 1.278 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 2.100 125.036 122.820 0.193 0.000 2.304 204 A HA 0.870 5.190 4.320 0.000 0.000 0.323 204 A C -0.047 177.594 177.584 0.095 0.000 1.195 204 A CA -0.519 51.585 52.037 0.112 0.000 0.826 204 A CB 0.592 19.626 19.000 0.057 0.000 1.184 204 A HN 0.937 nan 8.150 nan 0.000 0.496 205 A N 1.740 124.603 122.820 0.073 0.000 2.346 205 A HA 0.524 4.844 4.320 0.000 0.000 0.252 205 A C 0.433 178.034 177.584 0.028 0.000 1.089 205 A CA -0.302 51.761 52.037 0.045 0.000 0.797 205 A CB -0.026 18.998 19.000 0.041 0.000 1.047 205 A HN 1.195 nan 8.150 nan 0.000 0.494 206 V N 1.167 121.087 119.914 0.011 0.000 2.694 206 V HA 0.355 4.475 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 1.870 64.173 62.300 0.004 0.000 1.161 206 V CB 0.006 31.825 31.823 -0.007 0.000 0.916 206 V HN 1.973 nan 8.190 nan 0.000 0.490 207 G N 3.228 112.031 108.800 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 45.431 45.100 0.002 0.000 0.625 207 G HN 1.517 nan 8.290 nan 0.000 0.532 208 A N -0.220 122.610 122.820 0.017 0.000 2.271 208 A HA 0.657 4.977 4.320 0.000 0.000 0.288 208 A C 0.509 178.109 177.584 0.026 0.000 1.094 208 A CA 0.138 52.188 52.037 0.023 0.000 0.828 208 A CB 0.382 19.402 19.000 0.034 0.000 1.091 208 A HN 0.537 nan 8.150 nan 0.000 0.493 209 N N 1.024 119.743 118.700 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 -1.492 51.591 53.050 0.055 0.000 0.945 209 N CB 1.017 39.539 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 1.578 178.705 177.300 -0.288 0.000 1.248 210 P CA -0.093 62.936 63.100 -0.119 0.000 0.807 210 P CB 0.491 32.098 31.700 -0.154 0.000 1.150 211 L N 1.635 122.695 121.223 -0.273 0.000 2.030 211 L HA -0.208 4.132 4.340 0.000 0.000 0.222 211 L C 1.826 178.504 176.870 -0.320 0.000 1.082 211 L CA 2.217 56.776 54.840 -0.468 0.000 0.785 211 L CB -0.915 41.093 42.059 -0.085 0.000 0.895 211 L HN -0.081 nan 8.230 nan 0.000 0.439 212 E N -0.233 119.932 120.200 -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 0.552 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 0.899 123.699 122.820 -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 -1.543 118.986 120.570 -0.069 0.000 3.039 214 I HA 0.117 4.287 4.170 0.000 0.000 0.270 214 I C -0.378 175.553 176.117 -0.311 0.000 1.150 214 I CA 0.660 61.885 61.300 -0.126 0.000 1.448 214 I CB 0.001 37.988 38.000 -0.022 0.000 1.197 214 I HN 0.580 nan 8.210 nan 0.000 0.450 215 Y N 0.347 120.688 120.300 0.068 0.000 2.499 215 Y HA 0.571 5.121 4.550 0.000 0.000 0.347 215 Y C -0.262 175.701 175.900 0.106 0.000 0.987 215 Y CA -0.786 57.381 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 -0.065 nan 8.280 nan 0.000 0.461 216 Q N 1.367 121.291 119.800 0.207 0.000 2.345 216 Q HA 0.760 5.100 4.340 0.000 0.000 0.275 216 Q C -0.983 175.072 176.000 0.091 0.000 1.063 216 Q CA -0.616 55.260 55.803 0.121 0.000 0.819 216 Q CB 2.638 31.403 28.738 0.045 0.000 1.356 216 Q HN 0.972 nan 8.270 nan 0.000 0.418 217 G N 0.412 109.242 108.800 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 -0.131 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 0.354 4.674 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 2.592 54.523 52.037 -0.176 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 -1.666 106.924 108.800 -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 1.295 176.097 174.900 -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 1.453 124.213 122.820 -0.100 0.000 1.917 220 A HA 0.079 4.399 4.320 0.000 0.000 0.219 220 A C 2.749 180.318 177.584 -0.024 0.000 1.182 220 A CA 2.280 54.298 52.037 -0.031 0.000 0.633 220 A CB -0.694 18.355 19.000 0.080 0.000 0.819 220 A HN 0.802 nan 8.150 nan 0.000 0.448 221 A N -0.685 122.151 122.820 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 1.877 53.944 52.037 0.051 0.000 0.643 221 A CB -0.388 18.657 19.000 0.074 0.000 0.806 221 A HN 0.446 nan 8.150 nan 0.000 0.451 222 D N -1.436 118.963 120.400 -0.001 0.000 2.363 222 D HA 0.185 4.825 4.640 0.000 0.000 0.214 222 D C -0.142 176.040 176.300 -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 1.759 120.819 119.300 -0.401 0.000 2.539 223 C HA 0.559 5.019 4.460 0.000 0.000 0.392 223 C C 0.573 175.090 174.990 -0.788 0.000 1.269 223 C CA -0.563 57.970 59.018 -0.807 0.000 2.250 223 C CB 0.182 26.993 27.740 -1.550 0.000 2.584 223 C HN 0.384 nan 8.230 nan 0.000 0.589 224 E N 0.971 120.816 120.200 -0.591 0.000 2.390 224 E HA 0.488 4.838 4.350 0.000 0.000 0.280 224 E C -1.733 174.847 176.600 -0.033 0.000 0.992 224 E CA -0.662 55.656 56.400 -0.137 0.000 0.790 224 E CB 0.685 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 1.739 121.820 119.950 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 1.371 121.689 120.200 0.196 0.000 2.140 226 E HA -0.007 4.343 4.350 0.000 0.000 0.191 226 E C 0.033 176.667 176.600 0.057 0.000 0.973 226 E CA 0.777 57.231 56.400 0.090 0.000 0.829 226 E CB 0.041 29.766 29.700 0.042 0.000 0.781 226 E HN 0.744 nan 8.360 nan 0.000 0.466 227 E N -1.026 119.202 120.200 0.047 0.000 2.398 227 E HA 0.478 4.828 4.350 0.000 0.000 0.280 227 E C -1.113 175.326 176.600 -0.268 0.000 1.122 227 E CA -0.474 55.838 56.400 -0.146 0.000 0.873 227 E CB 0.558 30.172 29.700 -0.143 0.000 1.294 227 E HN -0.081 nan 8.360 nan 0.000 0.435 228 I N 0.579 120.734 120.570 -0.691 0.000 2.686 228 I HA 0.704 4.874 4.170 0.000 0.000 0.295 228 I C -0.934 174.710 176.117 -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 0.552 nan 8.210 nan 0.000 0.420 229 S N 4.209 119.660 115.700 -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 1.455 64.532 63.200 -0.205 0.000 1.081 229 S HN 0.482 nan 8.310 nan 0.000 0.477 230 Y N -0.102 120.104 120.300 -0.157 0.000 2.553 230 Y HA 0.833 5.383 4.550 0.000 0.000 0.347 230 Y C -0.893 174.974 175.900 -0.054 0.000 1.019 230 Y CA -0.845 57.219 58.100 -0.061 0.000 1.032 230 Y CB 1.439 39.919 38.460 0.033 0.000 1.284 230 Y HN 0.441 nan 8.280 nan 0.000 0.466 231 T N 2.878 117.545 114.554 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 0.047 0.000 0.989 231 T CB 1.433 70.268 68.868 -0.055 0.000 1.005 231 T HN 0.624 nan 8.240 nan 0.000 0.442 232 V N 4.278 124.267 119.914 0.125 0.000 2.370 232 V HA 0.452 4.572 4.120 0.000 0.000 0.279 232 V C -1.050 175.084 176.094 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 0.796 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 40.296 38.460 0.269 0.000 1.194 233 Y HN 0.571 nan 8.280 nan 0.000 0.462 234 Q N 2.161 122.200 119.800 0.399 0.000 2.307 234 Q HA 0.458 4.798 4.340 0.000 0.000 0.262 234 Q C -0.924 175.205 176.000 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 4.168 119.902 115.700 0.057 0.000 2.442 235 S HA 0.653 5.123 4.470 0.000 0.000 0.297 235 S C -1.388 173.284 174.600 0.120 0.000 1.131 235 S CA -0.344 57.929 58.200 0.121 0.000 1.092 235 S CB 0.282 63.665 63.200 0.305 0.000 0.998 235 S HN 0.568 nan 8.310 nan 0.000 0.478 236 Y N 1.966 122.257 120.300 -0.015 0.000 2.705 236 Y HA 0.704 5.254 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 0.822 39.267 38.460 -0.025 0.000 1.298 236 Y HN 0.422 nan 8.280 nan 0.000 0.459 237 L N 3.260 124.602 121.223 0.198 0.000 2.305 237 L HA 0.446 4.786 4.340 0.000 0.000 0.284 237 L C -0.896 176.126 176.870 0.253 0.000 1.013 237 L CA -0.768 54.137 54.840 0.108 0.000 0.819 237 L CB 1.389 43.496 42.059 0.079 0.000 1.227 237 L HN 0.815 nan 8.230 nan 0.000 0.417 238 D N 2.217 122.748 120.400 0.218 0.000 2.506 238 D HA 0.187 4.827 4.640 0.000 0.000 0.254 238 D C -0.420 176.001 176.300 0.202 0.000 1.089 238 D CA -0.604 53.559 54.000 0.273 0.000 1.050 238 D CB 1.120 42.122 40.800 0.337 0.000 1.221 238 D HN 0.504 nan 8.370 nan 0.000 0.589 239 Q N -0.365 119.550 119.800 0.192 0.000 2.453 239 Q HA -0.161 4.179 4.340 0.000 0.000 0.330 239 Q C -0.457 175.642 176.000 0.166 0.000 1.417 239 Q CA 0.135 56.036 55.803 0.163 0.000 0.902 239 Q CB -1.577 27.238 28.738 0.129 0.000 1.154 239 Q HN 0.414 nan 8.270 nan 0.000 0.395 240 L N 1.826 123.187 121.223 0.229 0.000 2.485 240 L HA 0.208 4.548 4.340 0.000 0.000 0.275 240 L C -1.174 175.797 176.870 0.167 0.000 1.207 240 L CA -1.462 53.524 54.840 0.244 0.000 0.855 240 L CB -0.295 41.981 42.059 0.361 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 -0.168 62.932 63.100 0.001 0.000 0.776 241 P CB 1.318 33.032 31.700 0.024 0.000 0.881 242 V N 0.278 120.072 119.914 -0.200 0.000 2.919 242 V HA 1.000 5.120 4.120 0.000 0.000 0.316 242 V C 0.081 176.089 176.094 -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 0.794 nan 8.190 nan 0.000 0.441 243 G N 0.572 109.305 108.800 -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 0.284 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 -1.873 117.913 119.800 -0.023 0.000 2.135 244 Q HA -0.096 4.244 4.340 0.000 0.000 0.204 244 Q C 2.066 178.063 176.000 -0.005 0.000 0.981 244 Q CA 2.582 58.376 55.803 -0.014 0.000 0.856 244 Q CB -1.547 27.187 28.738 -0.007 0.000 0.902 244 Q HN 1.475 nan 8.270 nan 0.000 0.425 245 N N -0.532 118.169 118.700 0.002 0.000 2.313 245 N HA 0.486 5.226 4.740 0.000 0.000 0.207 245 N C 1.284 176.813 175.510 0.031 0.000 1.141 245 N CA 0.955 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 1.439 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 -0.621 174.272 174.900 -0.011 0.000 1.237 246 G CA -0.333 44.778 45.100 0.019 0.000 0.954 246 G HN 0.541 nan 8.290 nan 0.000 0.580 247 Y N 0.827 121.137 120.300 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 0.277 58.389 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 6.090 126.734 120.570 0.124 0.000 2.379 248 I HA 0.170 4.340 4.170 0.000 0.000 0.290 248 I C -0.577 175.602 176.117 0.104 0.000 1.063 248 I CA 0.219 61.569 61.300 0.083 0.000 1.351 248 I CB 0.008 38.034 38.000 0.044 0.000 1.410 248 I HN 0.365 nan 8.210 nan 0.000 0.505 249 L N 8.634 129.906 121.223 0.082 0.000 2.455 249 L HA 0.454 4.794 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 -1.849 53.031 54.840 0.067 0.000 0.827 249 L CB 2.555 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 0.664 32.365 31.700 0.002 0.000 1.230 251 L N 2.890 124.116 121.223 0.005 0.000 2.131 251 L HA -0.135 4.205 4.340 0.000 0.000 0.210 251 L C 2.383 179.248 176.870 -0.009 0.000 1.092 251 L CA 1.235 56.077 54.840 0.004 0.000 0.759 251 L CB -0.549 41.515 42.059 0.008 0.000 0.903 251 L HN 0.279 nan 8.230 nan 0.000 0.435 252 I N -0.347 120.207 120.570 -0.025 0.000 2.286 252 I HA -0.215 3.955 4.170 0.000 0.000 0.245 252 I C 2.056 178.131 176.117 -0.069 0.000 1.104 252 I CA 0.946 62.217 61.300 -0.048 0.000 1.397 252 I CB -0.363 37.599 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 2.160 178.440 176.300 -0.034 0.000 0.998 253 D CA 1.438 55.392 54.000 -0.077 0.000 0.836 253 D CB -0.314 40.458 40.800 -0.046 0.000 0.951 253 D HN 0.273 nan 8.370 nan 0.000 0.449 254 L N -0.066 121.155 121.223 -0.003 0.000 2.552 254 L HA 0.034 4.374 4.340 0.000 0.000 0.227 254 L C 1.403 178.295 176.870 0.036 0.000 1.146 254 L CA 0.476 55.333 54.840 0.029 0.000 0.858 254 L CB 0.102 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 -1.634 114.072 115.700 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 -0.155 58.052 58.200 0.011 0.000 0.956 255 S CB 0.474 63.676 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 -0.483 174.209 174.700 -0.012 0.000 1.007 256 T CA -0.454 61.614 62.100 -0.053 0.000 1.009 256 T CB 1.291 70.056 68.868 -0.171 0.000 0.983 256 T HN 0.100 nan 8.240 nan 0.000 0.455 257 L N 3.223 124.435 121.223 -0.018 0.000 2.289 257 L HA 0.456 4.796 4.340 0.000 0.000 0.285 257 L C -0.921 176.024 176.870 0.125 0.000 1.049 257 L CA -1.054 53.750 54.840 -0.060 0.000 0.804 257 L CB 0.649 42.563 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 -0.859 174.985 175.900 -0.093 0.000 0.960 258 Y CA -1.230 56.966 58.100 0.161 0.000 1.228 258 Y CB 0.590 39.276 38.460 0.377 0.000 1.120 258 Y HN 0.522 nan 8.280 nan 0.000 0.491 259 N N 5.074 123.341 118.700 -0.721 0.000 2.265 259 N HA 0.533 5.273 4.740 0.000 0.000 0.300 259 N C -1.895 173.106 175.510 -0.848 0.000 1.148 259 N CA -0.628 51.919 53.050 -0.839 0.000 0.772 259 N CB 2.303 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 0.851 121.781 121.223 -0.487 0.000 2.346 260 L HA 0.507 4.847 4.340 0.000 0.000 0.276 260 L C 0.096 176.966 176.870 -0.001 0.000 1.006 260 L CA -0.176 54.556 54.840 -0.179 0.000 0.817 260 L CB 1.313 43.226 42.059 -0.244 0.000 1.272 260 L HN 0.457 nan 8.230 nan 0.000 0.421 261 E N 2.072 122.415 120.200 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 0.347 0.000 1.251 261 E HN 0.640 nan 8.360 nan 0.000 0.450 262 N N -0.014 118.719 118.700 0.056 0.000 2.405 262 N HA 0.539 5.279 4.740 0.000 0.000 0.285 262 N C -1.129 174.420 175.510 0.064 0.000 1.262 262 N CA -0.578 52.432 53.050 -0.067 0.000 0.773 262 N CB 1.988 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 -1.375 114.371 115.700 0.076 0.000 2.688 263 S HA 0.893 5.363 4.470 0.000 0.000 0.275 263 S C -1.553 173.122 174.600 0.125 0.000 1.175 263 S CA -0.876 57.397 58.200 0.122 0.000 0.818 263 S CB 1.269 64.573 63.200 0.172 0.000 1.157 263 S HN 1.098 nan 8.310 nan 0.000 0.482 264 A N 1.032 123.929 122.820 0.128 0.000 2.422 264 A HA 0.822 5.142 4.320 0.000 0.000 0.302 264 A C -1.353 176.314 177.584 0.137 0.000 1.041 264 A CA -0.740 51.379 52.037 0.137 0.000 0.708 264 A CB 1.597 20.678 19.000 0.135 0.000 1.257 264 A HN 0.810 nan 8.150 nan 0.000 0.414 265 Q N 0.695 120.596 119.800 0.168 0.000 2.359 265 Q HA 0.800 5.140 4.340 0.000 0.000 0.274 265 Q C -0.680 175.465 176.000 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 0.320 0.000 1.342 265 Q HN 1.247 nan 8.270 nan 0.000 0.427 266 A N -0.358 122.607 122.820 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 51.792 52.037 0.091 0.000 0.757 266 A CB 1.399 20.429 19.000 0.051 0.000 1.337 266 A HN 1.483 nan 8.150 nan 0.000 0.423 267 G N -1.090 107.731 108.800 0.035 0.000 2.151 267 G HA2 0.020 3.980 3.960 0.000 0.000 0.156 267 G HA3 0.020 3.980 3.960 0.000 0.000 0.156 267 G C -0.448 174.497 174.900 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 1.177 122.236 121.223 -0.272 0.000 2.395 268 L HA 0.750 5.090 4.340 0.000 0.000 0.269 268 L C 0.614 177.420 176.870 -0.108 0.000 1.133 268 L CA 0.159 54.804 54.840 -0.324 0.000 0.812 268 L CB 1.574 43.286 42.059 -0.578 0.000 1.125 268 L HN 0.172 nan 8.230 nan 0.000 0.452 269 T N 1.705 116.222 114.554 -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 -1.378 60.701 62.100 -0.034 0.000 1.008 269 T CB 1.889 70.754 68.868 -0.004 0.000 1.078 269 T HN 0.207 nan 8.240 nan 0.000 0.459 270 P HA 0.062 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 63.547 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 -0.071 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 -1.649 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 1.071 120.945 119.914 -0.067 0.000 2.513 272 V HA 0.234 4.354 4.120 0.000 0.000 0.299 272 V C 0.147 176.210 176.094 -0.052 0.000 1.035 272 V CA -0.820 61.458 62.300 -0.037 0.000 0.889 272 V CB 2.107 33.926 31.823 -0.005 0.000 0.988 272 V HN -0.050 nan 8.190 nan 0.000 0.440 273 D N 3.313 123.691 120.400 -0.036 0.000 2.434 273 D HA 0.123 4.763 4.640 0.000 0.000 0.252 273 D C -0.550 175.759 176.300 0.015 0.000 1.185 273 D CA 0.472 54.448 54.000 -0.040 0.000 0.886 273 D CB 0.441 41.240 40.800 -0.001 0.000 1.148 273 D HN 0.352 nan 8.370 nan 0.000 0.483 274 F N 3.600 123.456 119.950 -0.157 0.000 2.385 274 F HA 0.325 4.852 4.527 0.000 0.000 0.360 274 F C -0.695 175.047 175.800 -0.097 0.000 1.122 274 F CA -0.752 57.171 58.000 -0.128 0.000 1.090 274 F CB 0.781 39.677 39.000 -0.174 0.000 1.150 274 F HN 0.001 nan 8.300 nan 0.000 0.472 275 V N 6.877 126.506 119.914 -0.475 0.000 2.417 275 V HA 0.429 4.549 4.120 0.000 0.000 0.291 275 V C -0.617 175.229 176.094 -0.413 0.000 1.024 275 V CA -0.909 61.198 62.300 -0.322 0.000 0.861 275 V CB 1.443 33.152 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 3.030 122.717 119.800 -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 0.123 55.835 55.803 -0.152 0.000 0.886 277 Q CB 0.975 29.654 28.738 -0.099 0.000 1.243 277 Q HN 0.630 nan 8.270 nan 0.000 0.415 278 Y N 0.068 120.255 120.300 -0.189 0.000 2.304 278 Y HA 0.356 4.906 4.550 0.000 0.000 0.328 278 Y C 0.730 176.521 175.900 -0.182 0.000 1.123 278 Y CA -0.385 57.488 58.100 -0.379 0.000 1.218 278 Y CB 1.028 39.199 38.460 -0.481 0.000 1.207 278 Y HN 0.649 nan 8.280 nan 0.000 0.495 279 A N 3.738 126.568 122.820 0.016 0.000 2.313 279 A HA 0.258 4.578 4.320 0.000 0.000 0.261 279 A C 0.141 177.704 177.584 -0.035 0.000 1.090 279 A CA -0.807 51.181 52.037 -0.083 0.000 0.807 279 A CB 0.062 18.885 19.000 -0.295 0.000 1.055 279 A HN 0.847 nan 8.150 nan 0.000 0.492 280 N N -0.339 118.276 118.700 -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 0.122 53.091 53.050 -0.136 0.000 0.959 280 N CB 1.059 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 -3.731 117.431 121.223 -0.102 0.000 3.570 281 L HA -0.284 4.056 4.340 0.000 0.000 0.382 281 L C -0.430 176.665 176.870 0.375 0.000 0.698 281 L CA 1.498 56.400 54.840 0.103 0.000 2.990 281 L CB -1.375 40.706 42.059 0.037 0.000 0.731 281 L HN 0.508 nan 8.230 nan 0.000 0.725 282 Y N 1.376 121.677 120.300 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 -0.495 57.478 58.100 -0.210 0.000 1.331 282 Y CB 0.425 38.319 38.460 -0.945 0.000 1.253 282 Y HN 0.045 nan 8.280 nan 0.000 0.529 283 R N 2.797 123.394 120.500 0.161 0.000 2.247 283 R HA 0.280 4.620 4.340 0.000 0.000 0.329 283 R C -1.593 174.759 176.300 0.088 0.000 1.014 283 R CA -0.425 55.776 56.100 0.168 0.000 0.907 283 R CB 0.046 30.384 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 -0.301 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 0.638 55.537 54.840 0.098 0.000 0.778 285 L CB -0.131 41.905 42.059 -0.039 0.000 0.928 285 L HN 0.623 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 -0.616 174.183 174.600 0.331 0.000 1.149 286 S CA -0.677 57.667 58.200 0.241 0.000 0.837 286 S CB 2.382 65.769 63.200 0.311 0.000 1.124 286 S HN -0.065 nan 8.310 nan 0.000 0.465 287 T N 2.443 117.103 114.554 0.176 0.000 2.886 287 T HA 0.594 4.944 4.350 0.000 0.000 0.292 287 T C -1.145 173.534 174.700 -0.034 0.000 1.012 287 T CA -0.561 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 0.705 4.875 4.170 0.000 0.000 0.291 288 I C -0.274 175.697 176.117 -0.244 0.000 1.014 288 I CA -0.869 60.389 61.300 -0.070 0.000 1.093 288 I CB 1.566 39.625 38.000 0.099 0.000 1.267 288 I HN 0.788 nan 8.210 nan 0.000 0.431 289 A N 6.769 129.498 122.820 -0.151 0.000 2.335 289 A HA 0.720 5.040 4.320 0.000 0.000 0.304 289 A C -1.067 176.590 177.584 0.122 0.000 1.118 289 A CA -0.481 51.478 52.037 -0.131 0.000 0.757 289 A CB 1.369 20.196 19.000 -0.288 0.000 1.188 289 A HN 0.360 nan 8.150 nan 0.000 0.460 290 V N 3.301 123.304 119.914 0.148 0.000 2.384 290 V HA 0.323 4.443 4.120 0.000 0.000 0.287 290 V C -0.686 175.586 176.094 0.297 0.000 1.020 290 V CA -0.399 62.034 62.300 0.222 0.000 0.850 290 V CB 1.216 33.122 31.823 0.138 0.000 0.987 290 V HN 0.781 nan 8.190 nan 0.000 0.436 291 F N 5.282 125.316 119.950 0.141 0.000 2.406 291 F HA 0.372 4.899 4.527 0.000 0.000 0.358 291 F C 0.441 176.118 175.800 -0.204 0.000 1.161 291 F CA -1.821 56.177 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 4.224 124.600 120.400 -0.039 0.000 2.435 292 D HA -0.028 4.612 4.640 0.000 0.000 0.230 292 D C -0.113 175.851 176.300 -0.561 0.000 1.215 292 D CA 0.095 53.758 54.000 -0.561 0.000 0.947 292 D CB -0.302 40.415 40.800 -0.138 0.000 1.048 292 D HN 0.272 nan 8.370 nan 0.000 0.512 293 N N 2.826 120.946 118.700 -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 0.405 52.934 53.050 -0.867 0.000 1.154 293 N CB -0.405 37.361 38.487 -1.201 0.000 1.444 293 N HN 0.609 nan 8.380 nan 0.000 0.529 294 G N 0.984 109.582 108.800 -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 0.967 175.739 174.900 -0.214 0.000 1.036 294 G CA 0.539 45.511 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 -0.053 3.907 3.960 0.000 0.000 0.246 295 G HA3 -0.053 3.907 3.960 0.000 0.000 0.246 295 G C 0.452 175.231 174.900 -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 -0.802 173.399 174.600 -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 0.440 4.967 4.527 0.000 0.000 0.348 297 F C 0.464 176.201 175.800 -0.106 0.000 1.125 297 F CA -0.848 57.056 58.000 -0.160 0.000 0.983 297 F CB 1.169 40.075 39.000 -0.157 0.000 1.198 297 F HN 0.390 nan 8.300 nan 0.000 0.436 298 N N 1.429 120.121 118.700 -0.013 0.000 2.384 298 N HA 0.498 5.238 4.740 0.000 0.000 0.301 298 N C -0.457 175.116 175.510 0.105 0.000 1.133 298 N CA -0.698 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 0.567 nan 8.380 nan 0.000 0.502 299 A N 0.596 123.475 122.820 0.099 0.000 3.063 299 A HA 0.460 4.780 4.320 0.000 0.000 0.263 299 A C 1.351 179.041 177.584 0.178 0.000 1.736 299 A CA 0.332 52.446 52.037 0.127 0.000 1.408 299 A CB -1.429 17.627 19.000 0.092 0.000 1.108 299 A HN 0.914 nan 8.150 nan 0.000 0.621 300 G N 0.985 109.953 108.800 0.281 0.000 2.302 300 G HA2 -0.420 3.540 3.960 0.000 0.000 0.263 300 G HA3 -0.420 3.540 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 1.540 46.801 45.100 0.269 0.000 0.622 300 G HN 1.532 nan 8.290 nan 0.000 0.538 301 T N -0.623 113.995 114.554 0.107 0.000 2.977 301 T HA 0.050 4.400 4.350 0.000 0.000 0.271 301 T C 1.474 176.202 174.700 0.047 0.000 1.105 301 T CA 1.857 63.994 62.100 0.063 0.000 1.116 301 T CB -0.231 68.663 68.868 0.043 0.000 0.878 301 T HN 0.622 nan 8.240 nan 0.000 0.509 302 D N 0.357 120.796 120.400 0.066 0.000 2.388 302 D HA 0.253 4.893 4.640 0.000 0.000 0.221 302 D C 0.153 176.535 176.300 0.136 0.000 1.133 302 D CA -0.495 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 0.421 121.026 120.570 0.058 0.000 2.545 303 I HA 0.218 4.388 4.170 0.000 0.000 0.292 303 I C 0.607 176.670 176.117 -0.090 0.000 1.040 303 I CA -0.872 60.391 61.300 -0.062 0.000 1.068 303 I CB 2.153 40.053 38.000 -0.165 0.000 1.251 303 I HN -0.268 nan 8.210 nan 0.000 0.424 304 N N 3.803 122.401 118.700 -0.171 0.000 2.197 304 N HA 0.003 4.743 4.740 0.000 0.000 0.184 304 N C -0.576 174.933 175.510 -0.001 0.000 1.030 304 N CA 1.406 54.397 53.050 -0.098 0.000 0.851 304 N CB 0.251 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 -1.964 118.255 120.300 -0.135 0.000 2.713 305 Y HA 0.633 5.183 4.550 0.000 0.000 0.335 305 Y C -1.773 173.951 175.900 -0.294 0.000 1.222 305 Y CA -1.439 56.565 58.100 -0.161 0.000 1.061 305 Y CB 0.484 38.890 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 -0.495 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 -0.231 115.255 115.700 -0.358 0.000 2.636 307 S HA 0.575 5.045 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 -0.068 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 1.178 120.965 119.800 -0.021 0.000 2.337 308 Q HA 0.550 4.891 4.340 0.000 0.000 0.270 308 Q C -1.005 175.000 176.000 0.008 0.000 1.043 308 Q CA -0.607 55.215 55.803 0.031 0.000 0.794 308 Q CB 2.364 31.171 28.738 0.116 0.000 1.281 308 Q HN 0.561 nan 8.270 nan 0.000 0.446 309 R N 1.017 121.531 120.500 0.023 0.000 2.673 309 R HA 0.533 4.873 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 55.841 56.100 -0.005 0.000 0.896 309 R CB 1.760 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 0.178 114.714 114.554 -0.029 0.000 2.944 310 T HA 0.574 4.924 4.350 0.000 0.000 0.284 310 T C 0.293 174.990 174.700 -0.005 0.000 1.010 310 T CA -0.761 61.327 62.100 -0.020 0.000 1.025 310 T CB 1.668 70.495 68.868 -0.069 0.000 1.079 310 T HN 0.645 nan 8.240 nan 0.000 0.516 311 A N 1.173 124.001 122.820 0.014 0.000 2.535 311 A HA 0.517 4.837 4.320 0.000 0.000 0.290 311 A C 1.291 178.882 177.584 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 1.887 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 1.013 176.515 175.510 -0.013 0.000 1.349 312 N CA 0.802 53.850 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 1.525 117.203 115.700 -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 2.177 122.540 120.400 -0.062 0.000 2.256 315 D HA 0.179 4.819 4.640 0.000 0.000 0.250 315 D C 1.162 177.424 176.300 -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 -0.820 113.699 114.554 -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 -0.188 61.874 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 -0.865 175.487 176.300 0.088 0.000 1.474 317 R CA -0.652 55.450 56.100 0.004 0.000 1.435 317 R CB -0.272 29.998 30.300 -0.049 0.000 1.517 317 R HN 0.082 nan 8.270 nan 0.000 0.748 318 K N 2.995 123.404 120.400 0.016 0.000 2.315 318 K HA 0.282 4.602 4.320 0.000 0.000 0.291 318 K C -0.959 175.652 176.600 0.019 0.000 1.074 318 K CA -0.124 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 3.255 124.582 121.223 0.174 0.000 2.371 319 L HA 0.348 4.688 4.340 0.000 0.000 0.262 319 L C -0.385 176.616 176.870 0.217 0.000 1.006 319 L CA -1.376 53.585 54.840 0.202 0.000 0.818 319 L CB 2.015 44.262 42.059 0.313 0.000 1.354 319 L HN 0.732 nan 8.230 nan 0.000 0.415 320 D N 0.326 120.826 120.400 0.168 0.000 2.357 320 D HA 0.150 4.790 4.640 0.000 0.000 0.242 320 D C -2.127 174.282 176.300 0.181 0.000 1.153 320 D CA -1.227 52.864 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 0.191 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 64.712 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 -0.992 119.535 120.400 0.212 0.000 2.097 322 K HA -0.082 4.238 4.320 0.000 0.000 0.205 322 K C 1.729 178.452 176.600 0.204 0.000 1.050 322 K CA 1.583 57.989 56.287 0.197 0.000 0.938 322 K CB -0.393 32.189 32.500 0.136 0.000 0.718 322 K HN 0.057 nan 8.250 nan 0.000 0.442 323 T N 0.445 115.118 114.554 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 0.771 62.971 62.100 0.167 0.000 1.137 323 T CB -0.198 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 2.239 123.607 121.300 0.114 0.000 2.355 324 W HA -0.083 4.577 4.660 0.000 0.000 0.309 324 W C 2.464 179.102 176.519 0.200 0.000 1.206 324 W CA 1.287 58.721 57.345 0.149 0.000 1.284 324 W CB -0.629 28.926 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 2.616 54.881 52.037 0.381 0.000 0.635 325 A CB -1.232 17.964 19.000 0.326 0.000 0.810 325 A HN 0.299 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 1.632 53.723 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 -0.633 119.179 119.800 0.019 0.000 2.124 327 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 327 Q C 2.148 178.167 176.000 0.032 0.000 0.977 327 Q CA 1.987 57.771 55.803 -0.032 0.000 0.850 327 Q CB -0.941 27.693 28.738 -0.173 0.000 0.901 327 Q HN 0.653 nan 8.270 nan 0.000 0.429 328 T N 0.978 115.591 114.554 0.098 0.000 2.821 328 T HA -0.068 4.282 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 0.738 62.967 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 0.722 121.265 120.500 0.071 0.000 2.152 329 R HA 0.027 4.367 4.340 0.000 0.000 0.232 329 R C 2.439 178.745 176.300 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 0.170 120.686 120.500 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 0.727 56.840 56.100 0.021 0.000 0.991 330 R CB 0.021 30.335 30.300 0.022 0.000 0.883 330 R HN 0.171 nan 8.270 nan 0.000 0.457 331 R N 0.434 120.963 120.500 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 0.783 56.920 56.100 0.062 0.000 1.029 331 R CB 0.044 30.456 30.300 0.188 0.000 0.949 331 R HN 0.311 nan 8.270 nan 0.000 0.471 332 I N -3.950 116.570 120.570 -0.083 0.000 4.050 332 I HA 0.479 4.649 4.170 0.000 0.000 0.327 332 I C 0.491 176.519 176.117 -0.149 0.000 1.473 332 I CA 0.087 61.286 61.300 -0.170 0.000 1.124 332 I CB 0.899 38.670 38.000 -0.381 0.000 1.129 332 I HN -0.038 nan 8.210 nan 0.000 0.428 333 A N 0.255 123.020 122.820 -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 1.668 53.663 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 0.813 nan 8.150 nan 0.000 0.729 334 T N -1.847 112.642 114.554 -0.109 0.000 2.654 334 T HA 0.494 4.844 4.350 0.000 0.000 0.303 334 T C -2.128 172.494 174.700 -0.131 0.000 1.656 334 T CA 0.131 62.170 62.100 -0.102 0.000 0.971 334 T CB 0.933 69.732 68.868 -0.115 0.000 1.811 334 T HN 0.286 nan 8.240 nan 0.000 0.483 335 D N 0.621 120.962 120.400 -0.098 0.000 2.217 335 D HA 0.525 5.165 4.640 0.000 0.000 0.248 335 D C -0.255 175.951 176.300 -0.157 0.000 1.008 335 D CA -0.117 53.844 54.000 -0.065 0.000 0.914 335 D CB 0.745 41.557 40.800 0.021 0.000 1.182 335 D HN 0.290 nan 8.370 nan 0.000 0.451 336 F N 0.731 120.617 119.950 -0.107 0.000 2.435 336 F HA 0.221 4.748 4.527 0.000 0.000 0.316 336 F C -1.343 174.354 175.800 -0.172 0.000 1.220 336 F CA -1.334 56.524 58.000 -0.236 0.000 1.241 336 F CB -0.205 38.551 39.000 -0.406 0.000 1.234 336 F HN 0.076 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 32.178 31.700 0.281 0.000 0.926 338 K N 1.142 121.582 120.400 0.067 0.000 2.504 338 K HA 0.118 4.438 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 1.259 57.585 56.287 0.065 0.000 1.093 338 K CB -0.767 31.791 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 1.004 120.699 119.914 -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 -0.349 0.000 0.857 340 V CB 0.845 32.442 31.823 -0.376 0.000 0.985 340 V HN 0.248 nan 8.190 nan 0.000 0.443 341 Y N 4.162 124.496 120.300 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 -0.861 57.375 58.100 0.227 0.000 1.064 341 Y CB 1.786 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 -1.810 56.481 58.100 0.319 0.000 1.079 342 Y CB 1.706 40.274 38.460 0.179 0.000 1.226 342 Y HN 0.804 nan 8.280 nan 0.000 0.460 343 C N 6.702 125.741 119.300 -0.435 0.000 2.432 343 C HA 0.360 4.820 4.460 0.000 0.000 0.334 343 C C -1.295 173.314 174.990 -0.635 0.000 1.155 343 C CA -0.720 58.108 59.018 -0.316 0.000 1.335 343 C CB -0.064 27.869 27.740 0.321 0.000 1.964 343 C HN 0.886 nan 8.230 nan 0.000 0.444 344 D N 4.039 124.141 120.400 -0.497 0.000 2.280 344 D HA 0.279 4.919 4.640 0.000 0.000 0.243 344 D C 0.054 176.321 176.300 -0.055 0.000 1.129 344 D CA 0.296 54.175 54.000 -0.201 0.000 0.848 344 D CB 0.735 41.552 40.800 0.029 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 1.094 176.630 175.510 0.043 0.000 1.354 345 N CA -0.177 52.891 53.050 0.030 0.000 0.889 345 N CB 0.716 39.230 38.487 0.045 0.000 1.285 345 N HN 0.361 nan 8.380 nan 0.000 0.503 346 R N 0.470 121.004 120.500 0.057 0.000 2.081 346 R HA -0.042 4.298 4.340 0.000 0.000 0.235 346 R C 0.722 177.034 176.300 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 30.473 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 0.198 176.512 176.300 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 0.907 121.324 120.400 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 2.370 34.898 32.500 0.047 0.000 1.199 348 K HN -0.116 nan 8.250 nan 0.000 0.598 349 P HA -0.038 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 -0.197 62.946 63.100 0.071 0.000 0.766 349 P CB 0.450 32.177 31.700 0.044 0.000 0.820 350 I N 3.632 124.266 120.570 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 0.255 61.582 61.300 0.045 0.000 1.410 350 I CB -1.191 36.584 38.000 -0.374 0.000 1.392 350 I HN 0.402 nan 8.210 nan 0.000 0.545 351 Y N 5.655 126.014 120.300 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 56.972 58.100 0.126 0.000 1.203 351 Y CB 1.487 40.009 38.460 0.104 0.000 1.127 351 Y HN 0.706 nan 8.280 nan 0.000 0.451 352 T N 0.346 114.856 114.554 -0.072 0.000 3.139 352 T HA -0.121 4.229 4.350 0.000 0.000 0.267 352 T C 1.641 176.212 174.700 -0.215 0.000 1.164 352 T CA 1.643 63.684 62.100 -0.098 0.000 1.075 352 T CB -0.584 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 -0.112 120.813 121.223 -0.497 0.000 2.249 353 L HA 0.405 4.745 4.340 0.000 0.000 0.207 353 L C 2.806 179.570 176.870 -0.178 0.000 1.090 353 L CA 1.480 56.082 54.840 -0.396 0.000 0.802 353 L CB -1.599 40.079 42.059 -0.635 0.000 0.947 353 L HN 0.479 nan 8.230 nan 0.000 0.453 354 Q N -1.702 118.061 119.800 -0.061 0.000 2.124 354 Q HA -0.065 4.275 4.340 0.000 0.000 0.202 354 Q C 0.223 175.984 176.000 -0.399 0.000 0.977 354 Q CA 1.822 57.575 55.803 -0.083 0.000 0.850 354 Q CB 0.048 28.878 28.738 0.153 0.000 0.901 354 Q HN 0.790 nan 8.270 nan 0.000 0.429 355 Y N -2.697 117.602 120.300 -0.002 0.000 2.889 355 Y HA 0.473 5.023 4.550 0.000 0.000 0.317 355 Y C 0.761 176.643 175.900 -0.030 0.000 1.414 355 Y CA -0.801 57.294 58.100 -0.009 0.000 1.091 355 Y CB 0.362 38.821 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 -0.027 3.933 3.960 0.000 0.000 0.279 356 G HA3 -0.027 3.933 3.960 0.000 0.000 0.279 356 G C -0.369 174.563 174.900 0.053 0.000 1.410 356 G CA -0.520 44.622 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 -0.715 174.826 175.510 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 0.356 176.615 176.094 0.274 0.000 1.099 358 V CA -0.746 61.631 62.300 0.129 0.000 0.971 358 V CB 1.747 33.602 31.823 0.054 0.000 1.028 358 V HN 0.850 nan 8.190 nan 0.000 0.430 359 G N 0.899 109.848 108.800 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 -2.024 173.033 174.900 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 1.704 121.652 119.950 -0.003 0.000 2.420 360 F HA 0.655 5.182 4.527 0.000 0.000 0.342 360 F C -0.239 175.544 175.800 -0.028 0.000 1.113 360 F CA -0.516 57.515 58.000 0.052 0.000 1.059 360 F CB 1.769 40.747 39.000 -0.036 0.000 1.128 360 F HN 0.284 nan 8.300 nan 0.000 0.475 361 V N 6.447 126.095 119.914 -0.443 0.000 2.555 361 V HA 0.593 4.713 4.120 0.000 0.000 0.302 361 V C -0.829 175.054 176.094 -0.351 0.000 1.038 361 V CA -0.877 61.270 62.300 -0.256 0.000 0.887 361 V CB 1.601 33.341 31.823 -0.140 0.000 0.991 361 V HN 0.571 nan 8.190 nan 0.000 0.434 362 V N 3.826 123.631 119.914 -0.181 0.000 2.577 362 V HA 0.470 4.590 4.120 0.000 0.000 0.303 362 V C -0.380 175.507 176.094 -0.345 0.000 1.042 362 V CA -0.628 61.487 62.300 -0.309 0.000 0.872 362 V CB 2.019 33.663 31.823 -0.298 0.000 0.998 362 V HN 0.898 nan 8.190 nan 0.000 0.423 363 N N 6.770 125.125 118.700 -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 2.590 40.402 38.487 -1.125 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 2.055 33.620 31.700 -0.224 0.000 0.927 365 K N 1.477 121.849 120.400 -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 0.910 115.481 114.554 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 4.172 124.094 119.914 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 61.198 62.300 0.023 0.000 0.850 367 V CB 1.520 33.353 31.823 0.017 0.000 1.005 367 V HN 0.769 nan 8.190 nan 0.000 0.426 368 N N 2.544 121.187 118.700 -0.094 0.000 2.408 368 N HA 0.325 5.065 4.740 0.000 0.000 0.260 368 N C 0.036 175.497 175.510 -0.081 0.000 1.242 368 N CA -0.521 52.468 53.050 -0.102 0.000 0.959 368 N CB 0.673 39.067 38.487 -0.154 0.000 1.201 368 N HN 0.633 nan 8.380 nan 0.000 0.511 369 Q N 0.821 120.580 119.800 -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 -1.207 117.467 118.700 -0.043 0.000 2.776 370 N HA -0.174 4.566 4.740 0.000 0.000 0.249 370 N C -0.919 174.557 175.510 -0.056 0.000 1.111 370 N CA 0.952 53.978 53.050 -0.039 0.000 0.711 370 N CB -1.348 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 0.889 178.458 177.584 -0.024 0.000 1.089 371 A CA 0.146 52.158 52.037 -0.042 0.000 0.794 371 A CB 0.645 19.660 19.000 0.025 0.000 1.029 371 A HN 0.471 nan 8.150 nan 0.000 0.488 372 R N 0.795 121.308 120.500 0.022 0.000 2.690 372 R HA 0.614 4.954 4.340 0.000 0.000 0.269 372 R C -2.118 174.214 176.300 0.054 0.000 1.037 372 R CA -0.922 55.172 56.100 -0.009 0.000 0.877 372 R CB 0.921 31.239 30.300 0.031 0.000 1.255 372 R HN 0.470 nan 8.270 nan 0.000 0.467 373 L N 2.672 123.903 121.223 0.014 0.000 2.296 373 L HA 0.486 4.826 4.340 0.000 0.000 0.286 373 L C -0.766 176.178 176.870 0.124 0.000 1.023 373 L CA -1.049 53.832 54.840 0.069 0.000 0.812 373 L CB 1.655 43.754 42.059 0.067 0.000 1.223 373 L HN 0.466 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 -0.217 176.731 176.870 0.131 0.000 1.032 374 L CA -0.323 54.642 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 2.607 122.207 119.600 -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 1.570 33.917 32.600 -0.422 0.000 1.665 375 M HN 0.584 nan 8.290 nan 0.000 0.445 376 G N 2.944 111.315 108.800 -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 -1.899 172.581 174.900 -0.700 0.000 1.298 376 G CA -0.211 44.247 45.100 -1.070 0.000 0.948 376 G HN 0.564 nan 8.290 nan 0.000 0.486 377 Y N 0.108 120.435 120.300 0.044 0.000 2.499 377 Y HA 0.572 5.122 4.550 0.000 0.000 0.347 377 Y C 0.245 176.406 175.900 0.435 0.000 0.987 377 Y CA -0.992 57.336 58.100 0.381 0.000 1.044 377 Y CB 2.712 41.520 38.460 0.581 0.000 1.245 377 Y HN 0.491 nan 8.280 nan 0.000 0.461 378 E N 2.401 122.942 120.200 0.569 0.000 2.176 378 E HA 0.462 4.812 4.350 0.000 0.000 0.267 378 E C -1.824 174.954 176.600 0.297 0.000 0.893 378 E CA -0.699 55.881 56.400 0.299 0.000 0.761 378 E CB 1.379 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 1.521 121.842 120.300 0.034 0.000 2.638 379 Y HA 0.619 5.169 4.550 0.000 0.000 0.335 379 Y C -1.927 173.946 175.900 -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 -0.394 0.000 1.303 379 Y HN 0.196 nan 8.280 nan 0.000 0.460 380 F N 0.742 120.800 119.950 0.181 0.000 2.480 380 F HA 0.802 5.329 4.527 0.000 0.000 0.329 380 F C 0.193 176.060 175.800 0.113 0.000 1.091 380 F CA -0.903 57.151 58.000 0.090 0.000 0.972 380 F CB 2.184 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 0.873 115.584 114.554 0.261 0.000 2.885 381 T HA 0.395 4.745 4.350 0.000 0.000 0.322 381 T C -1.041 173.717 174.700 0.096 0.000 1.387 381 T CA -0.521 61.682 62.100 0.173 0.000 1.041 381 T CB 1.071 70.000 68.868 0.102 0.000 1.287 381 T HN 0.470 nan 8.240 nan 0.000 0.491 382 S N 2.297 118.055 115.700 0.097 0.000 2.549 382 S HA 0.186 4.656 4.470 0.000 0.000 0.283 382 S C 1.469 176.096 174.600 0.045 0.000 1.320 382 S CA -0.452 57.779 58.200 0.053 0.000 1.058 382 S CB 0.948 64.184 63.200 0.059 0.000 0.882 382 S HN 0.714 nan 8.310 nan 0.000 0.498 383 R N 1.980 122.491 120.500 0.018 0.000 2.127 383 R HA -0.117 4.223 4.340 0.000 0.000 0.238 383 R C 0.954 177.271 176.300 0.030 0.000 1.134 383 R CA 1.701 57.807 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 62.122 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