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 1hb5_1_E DATA FIRST_RESID 11 DATA SEQUENCE QQAALRNQQA MAANLQARQI VLQQSYPVIQ QVETQTFDPA NRSVFDVTPA DATA SEQUENCE NVGIVKGFLV KVTAAITNNH ATEAVALTDF GPANLVQRVI YYDPDNQRHT DATA SEQUENCE ETSGWHLHFV NTAKQGAPFL SSMVTDSPIK YGDVMNVIDA PATIAAGATG DATA SEQUENCE ELTMYYWVPL AYSETDLTGA VLANVPQSKQ RLKLEFANNN TAFAAVGANP DATA SEQUENCE LEAIYQGAGA ADCEFEEISY TVYQSYLDQL PVGQNGYILP LIDLSTLYNL DATA SEQUENCE ENSAQAGLTP NVDFVVQYAN LYRYLSTIAV FDNGGSFNAG TDINYLSQRT DATA SEQUENCE ANFSDTRKLD PKTWAAQTRR RIATDFPKGV YYCDNRDKPI YTLQYGNVGF DATA SEQUENCE VVNPKTVNQN ARLLMGYEYF TSRT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 11 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 11 Q CB 0.000 28.738 28.738 -0.001 0.000 1.108 12 Q N -0.828 118.971 119.800 -0.000 0.000 1.098 12 Q HA 0.562 4.902 4.340 0.000 0.000 0.752 12 Q C 2.323 178.323 176.000 0.001 0.000 0.899 12 Q CA 3.424 59.227 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 -1.443 121.378 122.820 0.001 0.000 3.367 13 A HA -0.091 4.229 4.320 0.000 0.000 0.270 13 A C 1.954 179.539 177.584 0.001 0.000 1.135 13 A CA 2.142 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 2.155 nan 8.150 nan 0.000 0.763 14 A N -1.198 121.622 122.820 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 53.690 52.037 0.001 0.000 0.750 14 A CB -0.426 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 0.012 121.235 121.223 -0.000 0.000 2.127 15 L HA -0.179 4.161 4.340 0.000 0.000 0.211 15 L C 2.707 179.576 176.870 -0.001 0.000 1.089 15 L CA 2.539 57.379 54.840 -0.001 0.000 0.757 15 L CB -0.871 41.188 42.059 -0.001 0.000 0.899 15 L HN 0.475 nan 8.230 nan 0.000 0.434 16 R N 0.153 120.653 120.500 -0.000 0.000 2.094 16 R HA -0.267 4.073 4.340 0.000 0.000 0.239 16 R C 2.139 178.437 176.300 -0.002 0.000 1.137 16 R CA 2.190 58.290 56.100 -0.000 0.000 0.943 16 R CB -2.236 28.065 30.300 0.001 0.000 0.850 16 R HN 0.796 nan 8.270 nan 0.000 0.433 17 N N -0.231 118.468 118.700 -0.003 0.000 2.043 17 N HA -0.266 4.474 4.740 0.000 0.000 0.193 17 N C 2.208 177.712 175.510 -0.009 0.000 1.037 17 N CA 1.744 54.790 53.050 -0.006 0.000 0.851 17 N CB -0.112 38.372 38.487 -0.005 0.000 1.027 17 N HN 0.718 nan 8.380 nan 0.000 0.422 18 Q N 0.136 119.931 119.800 -0.007 0.000 2.112 18 Q HA -0.222 4.118 4.340 0.000 0.000 0.206 18 Q C 2.207 178.202 176.000 -0.008 0.000 0.987 18 Q CA 1.758 57.556 55.803 -0.008 0.000 0.858 18 Q CB -0.100 28.635 28.738 -0.006 0.000 0.905 18 Q HN 0.570 nan 8.270 nan 0.000 0.420 19 Q N -0.149 119.648 119.800 -0.006 0.000 2.123 19 Q HA -0.080 4.260 4.340 0.000 0.000 0.199 19 Q C 2.189 178.185 176.000 -0.006 0.000 0.966 19 Q CA 1.075 56.876 55.803 -0.005 0.000 0.845 19 Q CB -0.172 28.565 28.738 -0.002 0.000 0.907 19 Q HN 0.393 nan 8.270 nan 0.000 0.439 20 A N 1.019 123.835 122.820 -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 1.231 53.263 52.037 -0.009 0.000 0.623 20 A CB -0.361 18.634 19.000 -0.009 0.000 0.818 20 A HN 0.224 nan 8.150 nan 0.000 0.443 21 M N -0.426 119.162 119.600 -0.019 0.000 2.117 21 M HA -0.132 4.348 4.480 0.000 0.000 0.262 21 M C 2.539 178.827 176.300 -0.020 0.000 1.065 21 M CA 1.678 56.963 55.300 -0.026 0.000 1.114 21 M CB -1.456 31.128 32.600 -0.027 0.000 1.361 21 M HN 0.495 nan 8.290 nan 0.000 0.408 22 A N 0.131 122.943 122.820 -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 0.180 122.997 122.820 -0.006 0.000 1.930 23 A HA -0.198 4.122 4.320 0.000 0.000 0.217 23 A C 2.079 179.662 177.584 -0.003 0.000 1.175 23 A CA 1.664 53.699 52.037 -0.002 0.000 0.627 23 A CB -0.708 18.292 19.000 0.000 0.000 0.815 23 A HN 0.677 nan 8.150 nan 0.000 0.443 24 N N 0.282 118.976 118.700 -0.010 0.000 2.084 24 N HA -0.129 4.611 4.740 0.000 0.000 0.190 24 N C 1.810 177.311 175.510 -0.014 0.000 1.030 24 N CA 1.626 54.667 53.050 -0.014 0.000 0.849 24 N CB -0.221 38.249 38.487 -0.028 0.000 1.012 24 N HN 0.498 nan 8.380 nan 0.000 0.423 25 L N 0.934 122.147 121.223 -0.017 0.000 2.017 25 L HA -0.166 4.174 4.340 0.000 0.000 0.208 25 L C 2.873 179.740 176.870 -0.005 0.000 1.073 25 L CA 1.096 55.928 54.840 -0.014 0.000 0.745 25 L CB -0.639 41.411 42.059 -0.015 0.000 0.894 25 L HN 0.257 nan 8.230 nan 0.000 0.432 26 Q N -0.104 119.695 119.800 -0.003 0.000 2.061 26 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 26 Q C 2.361 178.365 176.000 0.007 0.000 0.984 26 Q CA 2.119 57.923 55.803 0.002 0.000 0.846 26 Q CB -0.313 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 0.909 123.734 122.820 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 1.530 53.577 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 -0.303 120.203 120.500 0.011 0.000 2.083 28 R HA -0.218 4.122 4.340 0.000 0.000 0.237 28 R C 2.302 178.610 176.300 0.013 0.000 1.137 28 R CA 2.065 58.172 56.100 0.011 0.000 0.951 28 R CB -0.387 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 0.158 119.964 119.800 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 1.974 57.782 55.803 0.009 0.000 0.850 29 Q CB -0.136 28.605 28.738 0.006 0.000 0.901 29 Q HN 0.449 nan 8.270 nan 0.000 0.422 30 I N -0.247 120.333 120.570 0.017 0.000 2.226 30 I HA -0.262 3.908 4.170 0.000 0.000 0.245 30 I C 2.186 178.321 176.117 0.030 0.000 1.100 30 I CA 0.800 62.113 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 1.168 121.104 119.914 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 1.794 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 -0.536 120.702 121.223 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 1.668 56.515 54.840 0.012 0.000 0.752 32 L CB -0.521 41.540 42.059 0.003 0.000 0.899 32 L HN 0.366 nan 8.230 nan 0.000 0.433 33 Q N -0.465 119.347 119.800 0.021 0.000 2.083 33 Q HA -0.166 4.174 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 1.454 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 0.341 nan 8.270 nan 0.000 0.436 34 Q N -0.057 119.769 119.800 0.045 0.000 2.204 34 Q HA 0.108 4.448 4.340 0.000 0.000 0.198 34 Q C 0.856 176.906 176.000 0.083 0.000 0.946 34 Q CA 0.812 56.648 55.803 0.055 0.000 0.859 34 Q CB -0.036 28.727 28.738 0.042 0.000 0.946 34 Q HN 0.421 nan 8.270 nan 0.000 0.474 35 S N -0.458 115.294 115.700 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 0.783 64.042 63.200 0.098 0.000 0.968 35 S HN 0.198 nan 8.310 nan 0.000 0.568 36 Y N 1.720 122.028 120.300 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 -2.363 55.727 58.100 -0.016 0.000 1.078 36 Y CB 2.126 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 -1.310 175.728 177.300 -0.437 0.000 1.230 37 P CA 0.099 62.919 63.100 -0.466 0.000 0.776 37 P CB 1.951 33.384 31.700 -0.445 0.000 0.888 38 V N 4.982 124.630 119.914 -0.444 0.000 2.760 38 V HA 0.460 4.580 4.120 0.000 0.000 0.309 38 V C 0.075 175.929 176.094 -0.399 0.000 1.077 38 V CA -0.752 61.281 62.300 -0.445 0.000 0.910 38 V CB 2.410 33.796 31.823 -0.728 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 0.624 4.794 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 0.315 4.655 4.340 0.000 0.000 0.272 40 Q C -1.359 174.862 176.000 0.369 0.000 1.062 40 Q CA -0.764 55.250 55.803 0.353 0.000 0.806 40 Q CB 2.232 31.180 28.738 0.349 0.000 1.312 40 Q HN 0.737 nan 8.270 nan 0.000 0.431 41 Q N 1.910 121.862 119.800 0.254 0.000 2.337 41 Q HA 0.154 4.494 4.340 0.000 0.000 0.270 41 Q C 0.161 176.167 176.000 0.011 0.000 1.002 41 Q CA 0.161 55.899 55.803 -0.108 0.000 0.888 41 Q CB 0.974 29.567 28.738 -0.242 0.000 1.222 41 Q HN 0.647 nan 8.270 nan 0.000 0.400 42 V N 0.062 119.978 119.914 0.004 0.000 3.484 42 V HA 0.414 4.534 4.120 0.000 0.000 0.252 42 V C 0.143 176.255 176.094 0.031 0.000 1.282 42 V CA 0.513 62.851 62.300 0.063 0.000 1.104 42 V CB 0.348 32.254 31.823 0.138 0.000 0.868 42 V HN 0.841 nan 8.190 nan 0.000 0.457 43 E N -0.772 119.427 120.200 -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 32.072 29.700 0.099 0.000 1.226 43 E HN 0.188 nan 8.360 nan 0.000 0.432 44 T N 2.357 116.795 114.554 -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 1.529 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 -0.826 0.000 2.391 45 Q HA 0.470 4.810 4.340 0.000 0.000 0.279 45 Q C -1.455 174.282 176.000 -0.438 0.000 1.028 45 Q CA -0.876 54.568 55.803 -0.598 0.000 0.836 45 Q CB 2.769 31.103 28.738 -0.673 0.000 1.414 45 Q HN 0.646 nan 8.270 nan 0.000 0.397 46 T N 2.568 117.013 114.554 -0.182 0.000 2.829 46 T HA 0.776 5.126 4.350 0.000 0.000 0.280 46 T C -1.014 173.706 174.700 0.033 0.000 0.999 46 T CA -0.423 61.592 62.100 -0.141 0.000 0.983 46 T CB 0.400 69.190 68.868 -0.131 0.000 0.968 46 T HN 0.444 nan 8.240 nan 0.000 0.446 47 F N -0.140 119.727 119.950 -0.139 0.000 2.711 47 F HA 0.739 5.266 4.527 0.000 0.000 0.313 47 F C -1.413 174.372 175.800 -0.025 0.000 1.141 47 F CA -1.402 56.581 58.000 -0.029 0.000 0.941 47 F CB 1.130 40.191 39.000 0.101 0.000 1.349 47 F HN 0.298 nan 8.300 nan 0.000 0.464 48 D N 1.831 122.343 120.400 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 51.506 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 -0.095 nan 4.420 nan 0.000 0.221 49 P C 0.889 178.320 177.300 0.219 0.000 1.145 49 P CA 1.017 64.268 63.100 0.252 0.000 0.795 49 P CB 0.285 31.991 31.700 0.011 0.000 0.775 50 A N -0.627 122.306 122.820 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 1.589 53.718 52.037 0.153 0.000 0.646 50 A CB -0.928 18.152 19.000 0.134 0.000 0.806 50 A HN 0.153 nan 8.150 nan 0.000 0.448 51 N N -0.357 118.424 118.700 0.136 0.000 2.305 51 N HA 0.038 4.778 4.740 0.000 0.000 0.179 51 N C 0.590 176.138 175.510 0.062 0.000 1.019 51 N CA 1.072 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 -1.387 119.174 120.500 0.101 0.000 2.664 52 R HA 0.441 4.781 4.340 0.000 0.000 0.266 52 R C -0.541 175.768 176.300 0.016 0.000 1.046 52 R CA -0.514 55.560 56.100 -0.042 0.000 0.885 52 R CB 0.905 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 58.111 58.200 0.131 0.000 1.191 53 S CB 0.787 64.114 63.200 0.212 0.000 1.150 53 S HN 0.243 nan 8.310 nan 0.000 0.646 54 V N 2.950 122.753 119.914 -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 -0.434 61.767 62.300 -0.164 0.000 0.868 54 V CB 0.841 32.570 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 0.083 175.801 175.800 -0.136 0.000 1.078 55 F CA -0.859 57.072 58.000 -0.116 0.000 0.921 55 F CB 2.087 41.030 39.000 -0.095 0.000 1.232 55 F HN 0.392 nan 8.300 nan 0.000 0.459 56 D N 2.390 122.819 120.400 0.049 0.000 2.471 56 D HA 0.387 5.027 4.640 0.000 0.000 0.245 56 D C -1.012 175.297 176.300 0.014 0.000 1.116 56 D CA -0.116 53.874 54.000 -0.017 0.000 0.853 56 D CB 2.580 43.346 40.800 -0.057 0.000 1.123 56 D HN 0.107 nan 8.370 nan 0.000 0.540 57 V N 2.173 122.069 119.914 -0.031 0.000 2.481 57 V HA 0.258 4.378 4.120 0.000 0.000 0.286 57 V C 0.598 176.664 176.094 -0.046 0.000 1.042 57 V CA -0.252 62.039 62.300 -0.015 0.000 0.928 57 V CB 1.750 33.538 31.823 -0.059 0.000 0.986 57 V HN 0.465 nan 8.190 nan 0.000 0.462 58 T N 7.255 121.805 114.554 -0.007 0.000 2.853 58 T HA 0.373 4.723 4.350 0.000 0.000 0.317 58 T C -2.140 172.574 174.700 0.025 0.000 1.059 58 T CA -0.770 61.325 62.100 -0.009 0.000 0.954 58 T CB 1.055 69.920 68.868 -0.004 0.000 0.994 58 T HN 0.568 nan 8.240 nan 0.000 0.479 59 P HA 0.468 nan 4.420 nan 0.000 0.277 59 P C -0.573 176.782 177.300 0.091 0.000 1.271 59 P CA -0.657 62.526 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 1.463 124.327 122.820 0.072 0.000 2.371 60 A HA 0.222 4.542 4.320 0.000 0.000 0.257 60 A C 0.373 177.926 177.584 -0.052 0.000 1.089 60 A CA -0.442 51.589 52.037 -0.010 0.000 0.794 60 A CB -0.458 18.508 19.000 -0.056 0.000 1.029 60 A HN 0.489 nan 8.150 nan 0.000 0.488 61 N N 1.429 120.091 118.700 -0.063 0.000 3.083 61 N HA 0.344 5.084 4.740 0.000 0.000 0.260 61 N C -1.305 174.130 175.510 -0.126 0.000 1.163 61 N CA 0.130 53.138 53.050 -0.071 0.000 1.060 61 N CB 0.966 39.430 38.487 -0.039 0.000 1.345 61 N HN 0.282 nan 8.380 nan 0.000 0.515 62 V N 0.318 120.088 119.914 -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 -0.543 61.590 62.300 -0.278 0.000 0.844 62 V CB 0.905 32.448 31.823 -0.468 0.000 1.011 62 V HN 0.740 nan 8.190 nan 0.000 0.429 63 G N 5.496 114.255 108.800 -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 -0.200 174.711 174.900 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 0.932 121.550 120.570 0.081 0.000 2.304 64 I HA 0.391 4.561 4.170 0.000 0.000 0.291 64 I C 0.464 176.632 176.117 0.085 0.000 1.018 64 I CA -0.722 60.617 61.300 0.064 0.000 1.260 64 I CB 1.523 39.563 38.000 0.066 0.000 1.390 64 I HN 0.334 nan 8.210 nan 0.000 0.475 65 V N 7.758 127.688 119.914 0.026 0.000 2.461 65 V HA 0.171 4.291 4.120 0.000 0.000 0.275 65 V C 0.950 176.997 176.094 -0.078 0.000 1.047 65 V CA -0.285 61.995 62.300 -0.034 0.000 0.955 65 V CB 1.114 32.873 31.823 -0.106 0.000 0.988 65 V HN 0.753 nan 8.190 nan 0.000 0.471 66 K N 2.981 123.339 120.400 -0.069 0.000 2.276 66 K HA 0.449 4.769 4.320 0.000 0.000 0.198 66 K C 0.821 177.352 176.600 -0.114 0.000 1.052 66 K CA 0.721 57.007 56.287 -0.001 0.000 0.984 66 K CB 0.721 33.300 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 -0.470 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 -1.982 172.068 174.900 -1.417 0.000 1.300 67 G CA -1.010 43.465 45.100 -1.041 0.000 0.843 67 G HN -0.007 nan 8.290 nan 0.000 0.527 68 F N -0.477 118.869 119.950 -1.007 0.000 2.547 68 F HA 0.664 5.191 4.527 0.000 0.000 0.316 68 F C -0.236 175.436 175.800 -0.213 0.000 1.121 68 F CA -0.823 56.936 58.000 -0.400 0.000 0.911 68 F CB 2.343 41.209 39.000 -0.223 0.000 1.179 68 F HN 0.420 nan 8.300 nan 0.000 0.443 69 L N 4.447 125.935 121.223 0.442 0.000 2.272 69 L HA 0.719 5.059 4.340 0.000 0.000 0.289 69 L C -1.047 176.168 176.870 0.575 0.000 1.032 69 L CA -0.518 54.720 54.840 0.662 0.000 0.810 69 L CB 1.130 43.610 42.059 0.702 0.000 1.205 69 L HN 0.400 nan 8.230 nan 0.000 0.422 70 V N 5.683 125.901 119.914 0.506 0.000 2.357 70 V HA 0.398 4.518 4.120 0.000 0.000 0.284 70 V C 0.045 176.325 176.094 0.309 0.000 1.018 70 V CA -0.806 61.728 62.300 0.390 0.000 0.841 70 V CB 1.176 33.165 31.823 0.277 0.000 0.991 70 V HN 0.722 nan 8.190 nan 0.000 0.437 71 K N 4.297 124.795 120.400 0.163 0.000 2.201 71 K HA 0.695 5.015 4.320 0.000 0.000 0.278 71 K C -1.339 175.240 176.600 -0.035 0.000 1.027 71 K CA -0.367 55.746 56.287 -0.291 0.000 0.909 71 K CB 1.538 33.902 32.500 -0.227 0.000 1.062 71 K HN 0.502 nan 8.250 nan 0.000 0.465 72 V N 3.501 123.372 119.914 -0.072 0.000 2.531 72 V HA 0.360 4.480 4.120 0.000 0.000 0.301 72 V C -0.303 175.801 176.094 0.018 0.000 1.034 72 V CA -0.842 61.518 62.300 0.100 0.000 0.865 72 V CB 1.620 33.626 31.823 0.305 0.000 0.995 72 V HN 1.013 nan 8.190 nan 0.000 0.424 73 T N 1.262 115.818 114.554 0.002 0.000 2.916 73 T HA 0.972 5.322 4.350 0.000 0.000 0.292 73 T C -0.488 174.215 174.700 0.005 0.000 1.055 73 T CA -0.466 61.639 62.100 0.008 0.000 1.009 73 T CB 2.345 71.209 68.868 -0.008 0.000 1.118 73 T HN 1.438 nan 8.240 nan 0.000 0.497 74 A N 0.483 123.343 122.820 0.067 0.000 2.612 74 A HA 0.910 5.230 4.320 0.000 0.000 0.293 74 A C -1.082 176.586 177.584 0.140 0.000 1.075 74 A CA -0.753 51.355 52.037 0.119 0.000 0.680 74 A CB 1.171 20.356 19.000 0.309 0.000 1.279 74 A HN 1.730 nan 8.150 nan 0.000 0.411 75 A N 1.081 123.991 122.820 0.150 0.000 2.330 75 A HA 0.776 5.096 4.320 0.000 0.000 0.313 75 A C -0.919 176.732 177.584 0.111 0.000 1.124 75 A CA -0.272 51.821 52.037 0.094 0.000 0.774 75 A CB 0.422 19.449 19.000 0.045 0.000 1.198 75 A HN 0.771 nan 8.150 nan 0.000 0.465 76 I N 1.969 122.549 120.570 0.018 0.000 2.436 76 I HA 0.375 4.545 4.170 0.000 0.000 0.289 76 I C -0.301 175.718 176.117 -0.163 0.000 1.010 76 I CA -0.256 60.982 61.300 -0.103 0.000 1.098 76 I CB 2.581 40.486 38.000 -0.158 0.000 1.266 76 I HN 0.561 nan 8.210 nan 0.000 0.434 77 T N 4.173 118.616 114.554 -0.185 0.000 2.797 77 T HA 0.243 4.593 4.350 0.000 0.000 0.279 77 T C -0.177 174.363 174.700 -0.267 0.000 0.991 77 T CA -0.566 61.425 62.100 -0.182 0.000 0.979 77 T CB 1.039 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 2.879 121.431 118.700 -0.247 0.000 2.500 78 N HA 0.136 4.876 4.740 0.000 0.000 0.236 78 N C 0.382 175.807 175.510 -0.142 0.000 1.022 78 N CA -0.463 52.439 53.050 -0.247 0.000 0.935 78 N CB 0.248 38.599 38.487 -0.227 0.000 1.147 78 N HN 0.393 nan 8.380 nan 0.000 0.512 79 N N 1.432 120.054 118.700 -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 0.453 119.456 119.070 -0.113 0.000 2.897 80 H HA 0.165 4.721 4.556 0.000 0.000 0.347 80 H C 1.284 176.573 175.328 -0.065 0.000 1.068 80 H CA 0.319 56.317 56.048 -0.084 0.000 1.426 80 H CB 1.033 30.745 29.762 -0.084 0.000 1.410 80 H HN 0.103 nan 8.280 nan 0.000 0.597 81 A N 2.735 125.372 122.820 -0.306 0.000 1.930 81 A HA -0.136 4.184 4.320 0.000 0.000 0.217 81 A C 1.963 179.567 177.584 0.033 0.000 1.175 81 A CA 2.101 54.063 52.037 -0.126 0.000 0.627 81 A CB -0.463 18.427 19.000 -0.184 0.000 0.815 81 A HN 0.873 nan 8.150 nan 0.000 0.443 82 T N -4.859 109.841 114.554 0.243 0.000 3.010 82 T HA 0.196 4.546 4.350 0.000 0.000 0.253 82 T C 0.271 175.052 174.700 0.135 0.000 0.939 82 T CA -0.230 61.977 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 1.673 121.951 120.200 0.129 0.000 2.242 83 E HA 0.733 5.083 4.350 0.000 0.000 0.275 83 E C -0.283 176.230 176.600 -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 1.675 124.433 122.820 -0.104 0.000 2.239 84 A HA 0.676 4.996 4.320 0.000 0.000 0.303 84 A C -0.081 177.452 177.584 -0.084 0.000 1.114 84 A CA -0.536 51.452 52.037 -0.083 0.000 0.871 84 A CB 0.726 19.700 19.000 -0.044 0.000 1.201 84 A HN 0.401 nan 8.150 nan 0.000 0.506 85 V N -4.004 115.877 119.914 -0.056 0.000 3.078 85 V HA 0.942 5.062 4.120 0.000 0.000 0.311 85 V C -0.233 175.945 176.094 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 32.954 31.823 0.022 0.000 1.045 85 V HN 1.883 nan 8.190 nan 0.000 0.432 86 A N 2.621 125.580 122.820 0.232 0.000 2.413 86 A HA 0.860 5.180 4.320 0.000 0.000 0.307 86 A C -0.580 177.132 177.584 0.215 0.000 1.087 86 A CA -0.981 51.203 52.037 0.246 0.000 0.750 86 A CB 1.482 20.544 19.000 0.102 0.000 1.296 86 A HN 1.086 nan 8.150 nan 0.000 0.423 87 L N 1.826 123.065 121.223 0.027 0.000 2.514 87 L HA 0.166 4.506 4.340 0.000 0.000 0.280 87 L C 1.498 178.270 176.870 -0.163 0.000 1.223 87 L CA 0.071 54.718 54.840 -0.322 0.000 0.864 87 L CB 0.549 42.455 42.059 -0.254 0.000 1.118 87 L HN 1.001 nan 8.230 nan 0.000 0.494 88 T N -1.995 112.437 114.554 -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 0.760 69.496 68.868 -0.220 0.000 1.060 88 T HN 0.505 nan 8.240 nan 0.000 0.531 89 D N -0.244 120.052 120.400 -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 1.048 55.039 54.000 -0.014 0.000 0.842 89 D CB -0.225 40.519 40.800 -0.095 0.000 0.948 89 D HN 0.469 nan 8.370 nan 0.000 0.472 90 F N 0.183 120.075 119.950 -0.096 0.000 2.473 90 F HA 0.243 4.770 4.527 0.000 0.000 0.294 90 F C 2.193 177.948 175.800 -0.075 0.000 1.103 90 F CA 0.450 58.429 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 2.656 111.486 108.800 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 -1.117 173.761 174.900 -0.037 0.000 1.286 91 G CA 0.561 45.606 45.100 -0.091 0.000 1.004 91 G HN 0.210 nan 8.290 nan 0.000 0.548 92 P HA 0.025 nan 4.420 nan 0.000 0.225 92 P C 1.627 178.932 177.300 0.008 0.000 1.148 92 P CA 2.367 65.474 63.100 0.012 0.000 0.779 92 P CB -0.385 31.314 31.700 -0.001 0.000 0.780 93 A N 0.050 122.833 122.820 -0.062 0.000 2.172 93 A HA -0.098 4.222 4.320 0.000 0.000 0.216 93 A C 1.847 179.554 177.584 0.205 0.000 1.154 93 A CA 1.008 52.998 52.037 -0.078 0.000 0.701 93 A CB -1.004 17.827 19.000 -0.281 0.000 0.789 93 A HN 0.125 nan 8.150 nan 0.000 0.465 94 N N -0.325 118.499 118.700 0.207 0.000 2.314 94 N HA 0.175 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 38.660 38.487 0.216 0.000 0.989 94 N HN 0.478 nan 8.380 nan 0.000 0.478 95 L N -0.290 121.104 121.223 0.285 0.000 2.141 95 L HA -0.018 4.322 4.340 0.000 0.000 0.209 95 L C 0.343 177.398 176.870 0.307 0.000 1.094 95 L CA 0.828 55.866 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 0.011 120.033 119.914 0.181 0.000 2.370 96 V HA 0.120 4.240 4.120 0.000 0.000 0.283 96 V C 0.546 176.544 176.094 -0.159 0.000 1.023 96 V CA -0.525 61.646 62.300 -0.214 0.000 0.857 96 V CB 1.666 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 3.549 123.265 119.800 -0.140 0.000 2.089 97 Q HA 0.194 4.534 4.340 0.000 0.000 0.195 97 Q C 0.490 176.391 176.000 -0.164 0.000 0.963 97 Q CA 1.087 56.849 55.803 -0.068 0.000 0.834 97 Q CB 0.383 29.117 28.738 -0.007 0.000 0.906 97 Q HN 0.603 nan 8.270 nan 0.000 0.452 98 R N -0.121 120.236 120.500 -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 2.548 32.749 30.300 -0.164 0.000 1.207 98 R HN -0.097 nan 8.270 nan 0.000 0.463 99 V N -0.198 119.530 119.914 -0.311 0.000 2.569 99 V HA 0.667 4.787 4.120 0.000 0.000 0.301 99 V C -0.479 175.473 176.094 -0.236 0.000 1.044 99 V CA -0.781 61.326 62.300 -0.322 0.000 0.874 99 V CB 1.727 33.319 31.823 -0.385 0.000 1.002 99 V HN 0.654 nan 8.190 nan 0.000 0.424 100 I N 5.009 125.459 120.570 -0.201 0.000 2.582 100 I HA 0.561 4.731 4.170 0.000 0.000 0.292 100 I C -1.448 174.566 176.117 -0.171 0.000 1.066 100 I CA -0.730 60.459 61.300 -0.184 0.000 1.053 100 I CB 2.529 40.454 38.000 -0.124 0.000 1.241 100 I HN 0.818 nan 8.210 nan 0.000 0.421 101 Y N 6.108 126.185 120.300 -0.372 0.000 2.409 101 Y HA 0.614 5.164 4.550 -0.000 0.000 0.343 101 Y C -1.758 173.871 175.900 -0.452 0.000 0.973 101 Y CA -0.769 57.136 58.100 -0.325 0.000 1.064 101 Y CB 1.496 39.792 38.460 -0.273 0.000 1.207 101 Y HN 0.368 nan 8.280 nan 0.000 0.452 102 Y N 4.173 123.891 120.300 -0.969 0.000 2.391 102 Y HA 0.299 4.849 4.550 -0.000 0.000 0.341 102 Y C -0.278 175.022 175.900 -1.001 0.000 0.965 102 Y CA -1.126 56.588 58.100 -0.644 0.000 1.067 102 Y CB 1.319 39.575 38.460 -0.340 0.000 1.199 102 Y HN 0.718 nan 8.280 nan 0.000 0.450 103 D N 2.512 122.713 120.400 -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 -2.240 51.682 54.000 -0.130 0.000 1.015 103 D CB 0.335 41.235 40.800 0.167 0.000 1.091 103 D HN 0.158 nan 8.370 nan 0.000 0.527 104 P HA -0.086 nan 4.420 nan 0.000 0.219 104 P C 0.127 177.437 177.300 0.015 0.000 1.146 104 P CA 1.121 64.226 63.100 0.008 0.000 0.808 104 P CB 0.084 31.796 31.700 0.020 0.000 0.779 105 D N -1.378 119.049 120.400 0.045 0.000 2.328 105 D HA 0.020 4.660 4.640 0.000 0.000 0.226 105 D C 0.264 176.594 176.300 0.050 0.000 1.066 105 D CA 0.193 54.221 54.000 0.045 0.000 0.861 105 D CB -0.619 40.218 40.800 0.062 0.000 0.912 105 D HN 0.043 nan 8.370 nan 0.000 0.521 106 N N 0.909 119.640 118.700 0.051 0.000 2.776 106 N HA -0.170 4.570 4.740 0.000 0.000 0.250 106 N C -0.493 175.131 175.510 0.191 0.000 1.112 106 N CA 0.575 53.668 53.050 0.072 0.000 0.733 106 N CB -0.986 37.495 38.487 -0.010 0.000 1.097 106 N HN 0.375 nan 8.380 nan 0.000 0.558 107 Q N 0.579 120.492 119.800 0.189 0.000 2.267 107 Q HA 0.236 4.576 4.340 0.000 0.000 0.255 107 Q C 0.678 176.801 176.000 0.206 0.000 0.923 107 Q CA -0.246 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 2.492 123.038 120.500 0.075 0.000 2.438 108 R HA 0.147 4.487 4.340 0.000 0.000 0.287 108 R C 0.219 176.489 176.300 -0.049 0.000 1.077 108 R CA 0.197 56.167 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 0.694 nan 8.270 nan 0.000 0.459 109 H N 0.983 119.959 119.070 -0.155 0.000 4.873 109 H HA 0.149 4.705 4.556 0.000 0.000 0.150 109 H C 0.030 175.251 175.328 -0.178 0.000 1.395 109 H CA -0.473 55.527 56.048 -0.080 0.000 0.838 109 H CB 0.140 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 1.782 116.312 114.554 -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 0.602 62.602 62.100 -0.167 0.000 1.145 110 T CB 0.240 68.971 68.868 -0.229 0.000 0.963 110 T HN 0.370 nan 8.240 nan 0.000 0.545 111 E N 2.406 122.526 120.200 -0.133 0.000 2.649 111 E HA 0.338 4.688 4.350 0.000 0.000 0.310 111 E C -1.019 175.527 176.600 -0.090 0.000 1.036 111 E CA -0.340 55.989 56.400 -0.119 0.000 0.772 111 E CB 1.095 30.745 29.700 -0.083 0.000 1.513 111 E HN 0.660 nan 8.360 nan 0.000 0.384 112 T N 0.621 115.090 114.554 -0.142 0.000 2.671 112 T HA 0.433 4.783 4.350 0.000 0.000 0.300 112 T C -0.848 173.694 174.700 -0.262 0.000 1.238 112 T CA -0.301 61.708 62.100 -0.151 0.000 1.020 112 T CB 1.565 70.405 68.868 -0.048 0.000 1.503 112 T HN 0.189 nan 8.240 nan 0.000 0.497 113 S N 0.062 115.520 115.700 -0.402 0.000 2.632 113 S HA 0.454 4.924 4.470 0.000 0.000 0.271 113 S C 1.579 175.869 174.600 -0.517 0.000 1.260 113 S CA -0.105 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 1.556 110.129 108.800 -0.379 0.000 2.418 114 G HA2 -0.182 3.778 3.960 0.000 0.000 0.217 114 G HA3 -0.182 3.778 3.960 0.000 0.000 0.217 114 G C 1.357 176.219 174.900 -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 0.223 121.466 121.300 -0.095 0.000 2.363 115 W HA -0.059 4.601 4.660 0.000 0.000 0.296 115 W C 1.803 178.001 176.519 -0.535 0.000 1.212 115 W CA 0.879 57.968 57.345 -0.427 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 1.188 119.840 119.070 -0.695 0.000 2.326 116 H HA -0.181 4.375 4.556 0.000 0.000 0.301 116 H C 2.373 177.576 175.328 -0.208 0.000 1.081 116 H CA 1.795 57.585 56.048 -0.430 0.000 1.334 116 H CB -0.104 29.215 29.762 -0.737 0.000 1.385 116 H HN 0.105 nan 8.280 nan 0.000 0.504 117 L N 1.020 121.996 121.223 -0.411 0.000 2.042 117 L HA -0.211 4.129 4.340 0.000 0.000 0.210 117 L C 2.555 179.322 176.870 -0.173 0.000 1.076 117 L CA 2.449 57.088 54.840 -0.335 0.000 0.749 117 L CB -1.156 40.770 42.059 -0.222 0.000 0.893 117 L HN 0.374 nan 8.230 nan 0.000 0.432 118 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 58.172 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 -0.274 119.585 119.950 -0.151 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 0.836 58.794 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 0.051 119.968 119.914 0.005 0.000 2.453 120 V HA -0.264 3.856 4.120 0.000 0.000 0.247 120 V C 1.904 177.940 176.094 -0.097 0.000 1.048 120 V CA 1.773 64.055 62.300 -0.029 0.000 1.049 120 V CB -0.846 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 -0.276 118.269 118.700 -0.258 0.000 2.104 121 N HA -0.180 4.560 4.740 0.000 0.000 0.190 121 N C 1.839 177.199 175.510 -0.250 0.000 1.024 121 N CA 1.774 54.538 53.050 -0.478 0.000 0.853 121 N CB -0.199 37.557 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 2.065 176.732 174.700 -0.054 0.000 1.037 122 T CA 1.210 63.279 62.100 -0.051 0.000 1.146 122 T CB -0.332 68.483 68.868 -0.089 0.000 0.865 122 T HN 0.329 nan 8.240 nan 0.000 0.435 123 A N 1.618 124.418 122.820 -0.034 0.000 1.908 123 A HA -0.150 4.170 4.320 0.000 0.000 0.218 123 A C 2.208 179.785 177.584 -0.011 0.000 1.181 123 A CA 1.673 53.656 52.037 -0.090 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 -0.972 119.428 120.400 -0.001 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 1.131 57.411 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 -0.065 119.740 119.800 0.008 0.000 2.212 125 Q HA -0.062 4.279 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 1.206 57.020 55.803 0.019 0.000 0.863 125 Q CB 0.382 29.183 28.738 0.105 0.000 0.944 125 Q HN 0.387 nan 8.270 nan 0.000 0.465 126 G N -0.503 108.280 108.800 -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 -0.062 174.798 174.900 -0.067 0.000 0.984 126 G CA 0.174 45.249 45.100 -0.042 0.000 0.660 126 G HN 0.833 nan 8.290 nan 0.000 0.525 127 A N -1.346 121.431 122.820 -0.072 0.000 2.567 127 A HA 0.784 5.104 4.320 0.000 0.000 0.291 127 A C -3.152 174.397 177.584 -0.059 0.000 1.048 127 A CA -0.683 51.303 52.037 -0.085 0.000 0.661 127 A CB 0.609 19.571 19.000 -0.065 0.000 1.288 127 A HN 0.175 nan 8.150 nan 0.000 0.424 128 P HA 0.130 nan 4.420 nan 0.000 0.258 128 P C -0.359 177.004 177.300 0.105 0.000 1.172 128 P CA 0.527 63.639 63.100 0.020 0.000 0.762 128 P CB -0.135 31.579 31.700 0.023 0.000 0.764 129 F N 5.808 125.754 119.950 -0.006 0.000 2.580 129 F HA -0.061 4.466 4.527 -0.000 0.000 0.398 129 F C 1.147 176.965 175.800 0.031 0.000 1.023 129 F CA 0.343 58.351 58.000 0.013 0.000 1.188 129 F CB -0.472 38.556 39.000 0.047 0.000 1.005 129 F HN 0.271 nan 8.300 nan 0.000 0.546 130 L N 3.545 124.434 121.223 -0.557 0.000 3.839 130 L HA -0.321 4.019 4.340 0.000 0.000 0.416 130 L C 0.616 177.343 176.870 -0.239 0.000 1.195 130 L CA 0.550 55.070 54.840 -0.534 0.000 0.946 130 L CB -2.387 39.202 42.059 -0.783 0.000 1.891 130 L HN 0.718 nan 8.230 nan 0.000 0.963 131 S N -1.870 113.752 115.700 -0.130 0.000 2.632 131 S HA 0.540 5.010 4.470 0.000 0.000 0.267 131 S C 0.298 174.852 174.600 -0.076 0.000 1.276 131 S CA -0.056 58.105 58.200 -0.065 0.000 0.998 131 S CB 2.200 65.387 63.200 -0.022 0.000 0.953 131 S HN 0.270 nan 8.310 nan 0.000 0.547 132 S N 1.565 117.236 115.700 -0.049 0.000 2.438 132 S HA 0.408 4.878 4.470 0.000 0.000 0.316 132 S C -0.364 174.216 174.600 -0.033 0.000 1.084 132 S CA -0.837 57.338 58.200 -0.042 0.000 1.107 132 S CB -0.031 63.155 63.200 -0.022 0.000 0.981 132 S HN 0.787 nan 8.310 nan 0.000 0.466 133 M N 6.303 125.877 119.600 -0.045 0.000 2.217 133 M HA 0.394 4.874 4.480 0.000 0.000 0.354 133 M C -1.101 175.180 176.300 -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 5.143 125.044 119.914 -0.021 0.000 2.498 134 V HA 0.442 4.562 4.120 0.000 0.000 0.279 134 V C 0.506 176.591 176.094 -0.016 0.000 1.048 134 V CA -0.127 62.167 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 -0.043 114.506 114.554 -0.008 0.000 2.838 135 T HA 0.350 4.700 4.350 0.000 0.000 0.292 135 T C 0.287 174.990 174.700 0.005 0.000 1.113 135 T CA -0.255 61.837 62.100 -0.013 0.000 1.008 135 T CB 1.880 70.726 68.868 -0.037 0.000 1.259 135 T HN 0.621 nan 8.240 nan 0.000 0.520 136 D N -0.126 120.276 120.400 0.003 0.000 2.328 136 D HA 0.080 4.720 4.640 0.000 0.000 0.226 136 D C 0.628 176.944 176.300 0.027 0.000 1.066 136 D CA -0.193 53.815 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 0.093 nan 8.310 nan 0.000 0.492 138 P HA 0.081 nan 4.420 nan 0.000 0.227 138 P C 0.129 177.447 177.300 0.029 0.000 1.161 138 P CA 0.307 63.431 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 1.113 121.713 120.570 0.051 0.000 2.648 139 I HA -0.020 4.150 4.170 0.000 0.000 0.284 139 I C 1.354 177.417 176.117 -0.089 0.000 1.153 139 I CA 0.276 61.548 61.300 -0.046 0.000 1.426 139 I CB 0.225 38.193 38.000 -0.053 0.000 1.381 139 I HN -0.275 nan 8.210 nan 0.000 0.571 140 K N 6.448 126.741 120.400 -0.179 0.000 3.233 140 K HA 0.078 4.398 4.320 0.000 0.000 0.283 140 K C -0.760 175.750 176.600 -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 31.911 32.500 -0.093 0.000 1.431 140 K HN 0.363 nan 8.250 nan 0.000 0.326 141 Y N 0.444 120.734 120.300 -0.018 0.000 2.281 141 Y HA 0.327 4.877 4.550 0.000 0.000 0.337 141 Y C 1.536 177.424 175.900 -0.021 0.000 1.304 141 Y CA 0.591 58.678 58.100 -0.023 0.000 1.465 141 Y CB 0.854 39.298 38.460 -0.026 0.000 1.350 141 Y HN 0.432 nan 8.280 nan 0.000 0.575 142 G N 0.098 108.992 108.800 0.158 0.000 2.302 142 G HA2 -0.039 3.921 3.960 0.000 0.000 0.264 142 G HA3 -0.039 3.921 3.960 0.000 0.000 0.264 142 G C -1.734 173.190 174.900 0.041 0.000 1.335 142 G CA -0.816 44.329 45.100 0.075 0.000 0.982 142 G HN 0.530 nan 8.290 nan 0.000 0.473 143 D N 0.613 121.027 120.400 0.024 0.000 2.517 143 D HA 0.452 5.092 4.640 0.000 0.000 0.220 143 D C 1.387 177.695 176.300 0.013 0.000 1.158 143 D CA 0.077 54.085 54.000 0.014 0.000 0.992 143 D CB 0.709 41.518 40.800 0.014 0.000 1.058 143 D HN 0.242 nan 8.370 nan 0.000 0.516 144 V N 2.824 122.745 119.914 0.011 0.000 2.685 144 V HA -0.025 4.095 4.120 0.000 0.000 0.244 144 V C 1.862 177.959 176.094 0.006 0.000 1.054 144 V CA 0.778 63.082 62.300 0.005 0.000 1.076 144 V CB -0.112 31.710 31.823 -0.001 0.000 0.725 144 V HN 0.552 nan 8.190 nan 0.000 0.467 145 M N -0.478 119.124 119.600 0.004 0.000 2.371 145 M HA 0.295 4.775 4.480 0.000 0.000 0.246 145 M C 0.362 176.676 176.300 0.024 0.000 1.103 145 M CA 0.069 55.375 55.300 0.009 0.000 1.010 145 M CB -0.578 32.020 32.600 -0.005 0.000 1.457 145 M HN 0.374 nan 8.290 nan 0.000 0.486 146 N N 1.198 119.912 118.700 0.023 0.000 2.699 146 N HA -0.142 4.598 4.740 0.000 0.000 0.256 146 N C 1.031 176.580 175.510 0.065 0.000 0.993 146 N CA 0.273 53.346 53.050 0.039 0.000 0.759 146 N CB -1.215 37.300 38.487 0.046 0.000 0.906 146 N HN 0.152 nan 8.380 nan 0.000 0.541 147 V N -0.240 119.696 119.914 0.037 0.000 2.287 147 V HA -0.113 4.007 4.120 0.000 0.000 0.248 147 V C 1.404 177.603 176.094 0.174 0.000 1.053 147 V CA 1.568 63.905 62.300 0.062 0.000 1.027 147 V CB 0.011 31.754 31.823 -0.134 0.000 0.646 147 V HN 0.409 nan 8.190 nan 0.000 0.447 148 I N 1.617 122.239 120.570 0.087 0.000 2.410 148 I HA 0.417 4.587 4.170 0.000 0.000 0.286 148 I C -1.352 174.802 176.117 0.062 0.000 1.009 148 I CA -0.444 60.915 61.300 0.099 0.000 1.111 148 I CB 1.660 39.702 38.000 0.069 0.000 1.262 148 I HN 0.375 nan 8.210 nan 0.000 0.443 149 D N 6.021 126.461 120.400 0.067 0.000 2.623 149 D HA 0.777 5.418 4.640 0.000 0.000 0.241 149 D C -1.477 174.865 176.300 0.071 0.000 1.241 149 D CA -0.710 53.326 54.000 0.060 0.000 0.788 149 D CB 2.442 43.279 40.800 0.061 0.000 1.413 149 D HN 0.561 nan 8.370 nan 0.000 0.429 150 A N 0.904 123.770 122.820 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 -1.127 50.981 52.037 0.117 0.000 0.748 150 A CB 1.295 20.347 19.000 0.087 0.000 1.288 150 A HN 0.417 nan 8.150 nan 0.000 0.396 151 P HA 0.354 nan 4.420 nan 0.000 0.268 151 P C 1.052 178.480 177.300 0.213 0.000 1.204 151 P CA 0.501 63.697 63.100 0.159 0.000 0.768 151 P CB 1.121 32.898 31.700 0.129 0.000 0.842 152 A N 2.914 125.817 122.820 0.137 0.000 1.972 152 A HA -0.007 4.313 4.320 0.000 0.000 0.219 152 A C 0.969 178.669 177.584 0.193 0.000 1.169 152 A CA 1.928 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 -3.661 111.000 114.554 0.178 0.000 2.883 153 T HA 0.680 5.030 4.350 0.000 0.000 0.301 153 T C -0.868 173.857 174.700 0.041 0.000 1.158 153 T CA -0.621 61.567 62.100 0.147 0.000 1.007 153 T CB 1.513 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 1.492 39.245 38.000 -0.411 0.000 1.238 154 I HN 1.031 nan 8.210 nan 0.000 0.445 155 A N 4.662 127.432 122.820 -0.083 0.000 2.327 155 A HA 0.707 5.027 4.320 0.000 0.000 0.255 155 A C 0.613 178.157 177.584 -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 -0.359 122.438 122.820 -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 0.861 52.890 52.037 -0.014 0.000 0.757 156 A CB -1.085 17.933 19.000 0.030 0.000 0.996 156 A HN 2.735 nan 8.150 nan 0.000 0.504 157 G N 0.910 109.683 108.800 -0.044 0.000 2.199 157 G HA2 0.120 4.080 3.960 0.000 0.000 0.254 157 G HA3 0.120 4.080 3.960 0.000 0.000 0.254 157 G C 0.588 175.453 174.900 -0.058 0.000 0.982 157 G CA 0.593 45.664 45.100 -0.049 0.000 0.632 157 G HN 2.162 nan 8.290 nan 0.000 0.529 158 A N -0.468 122.309 122.820 -0.071 0.000 2.264 158 A HA 0.840 5.160 4.320 0.000 0.000 0.304 158 A C 0.282 177.808 177.584 -0.096 0.000 1.100 158 A CA 0.722 52.715 52.037 -0.072 0.000 0.839 158 A CB 1.010 19.970 19.000 -0.067 0.000 1.121 158 A HN 0.717 nan 8.150 nan 0.000 0.496 159 T N 0.512 115.020 114.554 -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 1.563 70.402 68.868 -0.049 0.000 0.948 159 T HN 1.042 nan 8.240 nan 0.000 0.438 160 G N 1.856 110.610 108.800 -0.077 0.000 2.420 160 G HA2 0.645 4.605 3.960 0.000 0.000 0.331 160 G HA3 0.645 4.605 3.960 0.000 0.000 0.331 160 G C -0.946 173.967 174.900 0.022 0.000 1.168 160 G CA -0.604 44.478 45.100 -0.029 0.000 0.936 160 G HN 0.488 nan 8.290 nan 0.000 0.479 161 E N 0.554 120.785 120.200 0.051 0.000 2.171 161 E HA 0.521 4.871 4.350 0.000 0.000 0.271 161 E C -0.928 175.731 176.600 0.097 0.000 0.916 161 E CA -0.570 55.870 56.400 0.067 0.000 0.774 161 E CB 2.428 32.156 29.700 0.047 0.000 1.128 161 E HN 0.146 nan 8.360 nan 0.000 0.403 162 L N 1.287 122.580 121.223 0.116 0.000 2.341 162 L HA 0.561 4.901 4.340 0.000 0.000 0.267 162 L C -0.020 176.908 176.870 0.097 0.000 1.009 162 L CA -0.457 54.459 54.840 0.127 0.000 0.819 162 L CB 2.144 44.311 42.059 0.180 0.000 1.323 162 L HN 0.354 nan 8.230 nan 0.000 0.425 163 T N 2.922 117.528 114.554 0.086 0.000 2.971 163 T HA 0.728 5.078 4.350 0.000 0.000 0.304 163 T C -0.974 173.763 174.700 0.062 0.000 1.038 163 T CA -0.457 61.682 62.100 0.066 0.000 1.007 163 T CB 1.640 70.568 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 -2.223 174.023 176.300 -0.090 0.000 1.253 164 M CA -0.704 54.586 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 1.178 121.435 120.300 -0.072 0.000 2.499 165 Y HA 0.642 5.192 4.550 0.000 0.000 0.347 165 Y C -1.429 174.505 175.900 0.057 0.000 0.987 165 Y CA -0.319 57.847 58.100 0.110 0.000 1.044 165 Y CB 2.132 40.716 38.460 0.206 0.000 1.245 165 Y HN 0.525 nan 8.280 nan 0.000 0.461 166 Y N 1.019 121.612 120.300 0.488 0.000 2.477 166 Y HA 0.264 4.814 4.550 -0.000 0.000 0.347 166 Y C -0.968 175.159 175.900 0.379 0.000 0.981 166 Y CA -1.495 56.794 58.100 0.315 0.000 1.033 166 Y CB 1.962 40.485 38.460 0.105 0.000 1.245 166 Y HN 0.639 nan 8.280 nan 0.000 0.455 167 W N 5.198 126.599 121.300 0.168 0.000 2.329 167 W HA 0.656 5.316 4.660 -0.000 0.000 0.312 167 W C -1.847 174.697 176.519 0.043 0.000 1.054 167 W CA -1.004 56.424 57.345 0.138 0.000 1.245 167 W CB 1.408 30.913 29.460 0.075 0.000 1.255 167 W HN 0.304 nan 8.180 nan 0.000 0.436 168 V N 9.417 129.035 119.914 -0.493 0.000 2.334 168 V HA 0.186 4.306 4.120 0.000 0.000 0.267 168 V C -1.600 173.997 176.094 -0.828 0.000 1.040 168 V CA -1.587 60.433 62.300 -0.467 0.000 0.866 168 V CB 0.923 32.592 31.823 -0.257 0.000 1.019 168 V HN 0.364 nan 8.190 nan 0.000 0.468 169 P HA 0.375 nan 4.420 nan 0.000 0.284 169 P C 0.069 177.242 177.300 -0.213 0.000 1.253 169 P CA -0.286 62.621 63.100 -0.322 0.000 0.800 169 P CB 2.458 34.273 31.700 0.191 0.000 0.961 170 L N 1.541 122.692 121.223 -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 0.139 54.933 54.840 -0.077 0.000 0.850 170 L CB -0.807 41.087 42.059 -0.274 0.000 1.172 170 L HN 0.328 nan 8.230 nan 0.000 0.498 171 A N -0.967 121.965 122.820 0.186 0.000 2.407 171 A HA -0.005 4.315 4.320 0.000 0.000 0.248 171 A C 0.538 178.312 177.584 0.316 0.000 1.082 171 A CA -0.016 52.157 52.037 0.228 0.000 0.785 171 A CB -0.006 19.085 19.000 0.153 0.000 1.020 171 A HN 0.357 nan 8.150 nan 0.000 0.489 172 Y N 2.217 122.541 120.300 0.040 0.000 2.181 172 Y HA -0.036 4.514 4.550 0.000 0.000 0.288 172 Y C 1.233 177.119 175.900 -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 38.332 38.460 -0.232 0.000 0.982 172 Y HN 0.875 nan 8.280 nan 0.000 0.515 173 S N -2.217 113.473 115.700 -0.016 0.000 2.757 173 S HA 0.180 4.650 4.470 0.000 0.000 0.285 173 S C 0.568 175.165 174.600 -0.005 0.000 1.196 173 S CA -0.345 57.801 58.200 -0.090 0.000 0.856 173 S CB 1.203 64.322 63.200 -0.134 0.000 1.212 173 S HN 0.240 nan 8.310 nan 0.000 0.516 174 E N 0.101 120.268 120.200 -0.056 0.000 2.274 174 E HA -0.072 4.278 4.350 0.000 0.000 0.194 174 E C 1.392 177.978 176.600 -0.024 0.000 0.996 174 E CA 1.648 58.017 56.400 -0.052 0.000 0.840 174 E CB -0.122 29.515 29.700 -0.105 0.000 0.772 174 E HN 0.785 nan 8.360 nan 0.000 0.491 175 T N -2.686 111.865 114.554 -0.005 0.000 2.990 175 T HA 0.040 4.390 4.350 0.000 0.000 0.250 175 T C 0.386 175.107 174.700 0.035 0.000 1.041 175 T CA -0.281 61.824 62.100 0.009 0.000 1.010 175 T CB 0.409 69.280 68.868 0.005 0.000 1.003 175 T HN -0.108 nan 8.240 nan 0.000 0.499 176 D N 1.242 121.686 120.400 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 53.368 54.000 0.092 0.000 0.864 176 D CB 0.916 41.836 40.800 0.199 0.000 1.048 176 D HN 0.224 nan 8.370 nan 0.000 0.523 177 L N 2.491 123.736 121.223 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 41.638 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 1.066 63.056 62.100 -0.183 0.000 1.162 178 T CB 0.890 69.423 68.868 -0.558 0.000 0.947 178 T HN 0.636 nan 8.240 nan 0.000 0.536 179 G N 2.048 110.864 108.800 0.026 0.000 2.213 179 G HA2 -0.098 3.862 3.960 0.000 0.000 0.236 179 G HA3 -0.098 3.862 3.960 0.000 0.000 0.236 179 G C 0.378 175.392 174.900 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 -0.466 122.422 122.820 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 0.838 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 1.783 121.718 119.914 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 5.451 126.701 121.223 0.044 0.000 2.283 182 L HA 0.692 5.032 4.340 0.000 0.000 0.287 182 L C 0.519 177.395 176.870 0.009 0.000 1.073 182 L CA 0.198 55.046 54.840 0.014 0.000 0.822 182 L CB 0.741 42.800 42.059 0.001 0.000 1.186 182 L HN 0.741 nan 8.230 nan 0.000 0.436 183 A N 4.257 127.073 122.820 -0.007 0.000 2.786 183 A HA 0.486 4.806 4.320 0.000 0.000 0.346 183 A C 0.060 177.617 177.584 -0.044 0.000 1.265 183 A CA -0.441 51.590 52.037 -0.011 0.000 0.858 183 A CB -0.569 18.435 19.000 0.005 0.000 1.118 183 A HN 0.832 nan 8.150 nan 0.000 0.482 184 N N 0.549 119.218 118.700 -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 0.009 53.019 53.050 -0.068 0.000 0.900 184 N CB 0.379 38.797 38.487 -0.116 0.000 1.055 184 N HN 0.288 nan 8.380 nan 0.000 0.515 185 V N 2.703 122.597 119.914 -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 -1.540 60.746 62.300 -0.023 0.000 0.975 185 V CB 1.014 32.828 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 0.184 119.976 119.800 -0.013 0.000 1.917 187 Q HA -0.103 4.237 4.340 0.000 0.000 0.205 187 Q C 1.387 177.377 176.000 -0.018 0.000 0.988 187 Q CA 1.830 57.624 55.803 -0.014 0.000 0.851 187 Q CB -1.697 27.034 28.738 -0.012 0.000 0.916 187 Q HN 0.448 nan 8.270 nan 0.000 0.424 188 S N 0.702 116.391 115.700 -0.018 0.000 2.499 188 S HA 0.578 5.048 4.470 0.000 0.000 0.279 188 S C -0.483 174.103 174.600 -0.024 0.000 1.219 188 S CA -1.024 57.162 58.200 -0.024 0.000 1.062 188 S CB 1.369 64.556 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 0.423 176.994 176.600 -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 0.766 120.545 119.800 -0.034 0.000 2.316 190 Q HA 0.392 4.732 4.340 0.000 0.000 0.215 190 Q C -0.241 175.679 176.000 -0.132 0.000 1.020 190 Q CA -0.455 55.293 55.803 -0.093 0.000 0.970 190 Q CB 0.940 29.710 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 0.495 4.835 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 1.240 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 5.445 125.757 120.400 -0.146 0.000 2.183 193 K HA 0.632 4.952 4.320 0.000 0.000 0.274 193 K C -1.538 174.923 176.600 -0.232 0.000 1.009 193 K CA -0.515 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 -0.614 176.006 176.870 -0.416 0.000 0.996 194 L CA -0.617 53.927 54.840 -0.493 0.000 0.825 194 L CB 1.948 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 3.619 123.568 120.200 -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 1.300 30.916 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 -0.644 57.384 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 0.380 nan 8.300 nan 0.000 0.544 197 A N 1.545 124.522 122.820 0.262 0.000 2.386 197 A HA 0.444 4.764 4.320 0.000 0.000 0.246 197 A C -0.292 177.361 177.584 0.114 0.000 1.089 197 A CA -0.155 51.987 52.037 0.176 0.000 0.790 197 A CB -0.085 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 -0.997 117.814 118.700 0.185 0.000 3.316 198 N HA 0.220 4.960 4.740 0.000 0.000 0.300 198 N C -0.212 175.530 175.510 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 0.310 0.000 1.107 199 N CA 0.617 53.942 53.050 0.458 0.000 0.918 199 N CB -0.522 38.220 38.487 0.425 0.000 0.966 199 N HN 0.562 nan 8.380 nan 0.000 0.448 200 N N -0.894 117.928 118.700 0.204 0.000 2.356 200 N HA -0.021 4.719 4.740 0.000 0.000 0.178 200 N C 1.453 177.025 175.510 0.103 0.000 1.075 200 N CA 0.720 53.860 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 -3.096 111.502 114.554 0.074 0.000 3.000 201 T HA 0.319 4.669 4.350 0.000 0.000 0.248 201 T C 1.825 176.493 174.700 -0.054 0.000 1.034 201 T CA 0.110 62.234 62.100 0.041 0.000 1.060 201 T CB 0.115 69.027 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 0.436 4.756 4.320 0.000 0.000 0.216 202 A C 0.097 177.242 177.584 -0.731 0.000 1.152 202 A CA 0.212 51.892 52.037 -0.594 0.000 0.708 202 A CB -0.528 17.888 19.000 -0.973 0.000 0.805 202 A HN 0.525 nan 8.150 nan 0.000 0.460 203 F N -0.558 119.451 119.950 0.098 0.000 2.460 203 F HA 0.663 5.190 4.527 0.000 0.000 0.341 203 F C 0.243 176.077 175.800 0.056 0.000 1.130 203 F CA -1.525 56.516 58.000 0.068 0.000 0.962 203 F CB 1.279 40.298 39.000 0.032 0.000 1.171 203 F HN 0.077 nan 8.300 nan 0.000 0.436 204 A N 2.098 125.034 122.820 0.193 0.000 2.304 204 A HA 0.870 5.190 4.320 0.000 0.000 0.323 204 A C -0.048 177.593 177.584 0.095 0.000 1.195 204 A CA -0.518 51.586 52.037 0.112 0.000 0.826 204 A CB 0.593 19.627 19.000 0.057 0.000 1.184 204 A HN 0.938 nan 8.150 nan 0.000 0.496 205 A N 1.737 124.601 122.820 0.073 0.000 2.346 205 A HA 0.524 4.844 4.320 0.000 0.000 0.252 205 A C 0.432 178.033 177.584 0.028 0.000 1.089 205 A CA -0.303 51.761 52.037 0.045 0.000 0.797 205 A CB -0.025 19.000 19.000 0.041 0.000 1.047 205 A HN 1.194 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 0.354 4.474 4.120 0.000 0.000 0.306 206 V C 1.715 177.813 176.094 0.007 0.000 1.054 206 V CA 1.871 64.174 62.300 0.004 0.000 1.161 206 V CB 0.006 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 3.229 112.032 108.800 0.005 0.000 2.234 207 G HA2 -0.151 3.809 3.960 0.000 0.000 0.260 207 G HA3 -0.151 3.809 3.960 0.000 0.000 0.260 207 G C 0.428 175.332 174.900 0.007 0.000 0.987 207 G CA 0.329 45.430 45.100 0.002 0.000 0.625 207 G HN 1.517 nan 8.290 nan 0.000 0.532 208 A N -0.218 122.612 122.820 0.017 0.000 2.271 208 A HA 0.657 4.977 4.320 0.000 0.000 0.288 208 A C 0.510 178.109 177.584 0.026 0.000 1.094 208 A CA 0.139 52.190 52.037 0.023 0.000 0.828 208 A CB 0.380 19.401 19.000 0.034 0.000 1.091 208 A HN 0.537 nan 8.150 nan 0.000 0.493 209 N N 1.025 119.744 118.700 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 -1.489 51.594 53.050 0.055 0.000 0.945 209 N CB 1.016 39.538 38.487 0.059 0.000 1.063 209 N HN 0.333 nan 8.380 nan 0.000 0.472 210 P HA -0.030 nan 4.420 nan 0.000 0.255 210 P C 1.577 178.704 177.300 -0.288 0.000 1.248 210 P CA -0.093 62.936 63.100 -0.119 0.000 0.807 210 P CB 0.491 32.098 31.700 -0.154 0.000 1.150 211 L N 1.634 122.694 121.223 -0.273 0.000 2.030 211 L HA -0.208 4.133 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 2.216 56.775 54.840 -0.468 0.000 0.785 211 L CB -0.914 41.094 42.059 -0.086 0.000 0.895 211 L HN -0.082 nan 8.230 nan 0.000 0.439 212 E N -0.232 119.932 120.200 -0.059 0.000 2.474 212 E HA 0.273 4.623 4.350 0.000 0.000 0.195 212 E C 0.726 177.354 176.600 0.047 0.000 1.039 212 E CA 0.552 57.003 56.400 0.086 0.000 0.881 212 E CB 0.008 29.790 29.700 0.137 0.000 0.970 212 E HN 0.579 nan 8.360 nan 0.000 0.486 213 A N 0.899 123.698 122.820 -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 -1.550 118.979 120.570 -0.069 0.000 3.039 214 I HA 0.118 4.288 4.170 0.000 0.000 0.270 214 I C -0.379 175.551 176.117 -0.311 0.000 1.150 214 I CA 0.659 61.883 61.300 -0.126 0.000 1.448 214 I CB 0.003 37.990 38.000 -0.023 0.000 1.197 214 I HN 0.580 nan 8.210 nan 0.000 0.450 215 Y N 0.348 120.689 120.300 0.068 0.000 2.499 215 Y HA 0.571 5.121 4.550 0.000 0.000 0.347 215 Y C -0.263 175.701 175.900 0.106 0.000 0.987 215 Y CA -0.786 57.381 58.100 0.111 0.000 1.044 215 Y CB 1.727 40.303 38.460 0.193 0.000 1.245 215 Y HN -0.066 nan 8.280 nan 0.000 0.461 216 Q N 1.369 121.293 119.800 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 55.259 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 0.413 109.242 108.800 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 -0.336 174.533 174.900 -0.051 0.000 1.344 217 G CA -0.132 44.969 45.100 0.001 0.000 0.851 217 G HN 0.707 nan 8.290 nan 0.000 0.567 218 A N -0.873 121.887 122.820 -0.101 0.000 2.125 218 A HA 0.353 4.673 4.320 0.000 0.000 0.219 218 A C 2.196 179.563 177.584 -0.362 0.000 1.156 218 A CA 2.594 54.526 52.037 -0.176 0.000 0.671 218 A CB -0.399 18.500 19.000 -0.169 0.000 0.794 218 A HN 1.960 nan 8.150 nan 0.000 0.459 219 G N -1.666 106.923 108.800 -0.350 0.000 3.189 219 G HA2 0.336 4.296 3.960 0.000 0.000 0.225 219 G HA3 0.336 4.296 3.960 0.000 0.000 0.225 219 G C 1.297 176.098 174.900 -0.165 0.000 1.159 219 G CA 0.832 45.667 45.100 -0.440 0.000 0.763 219 G HN 0.591 nan 8.290 nan 0.000 0.549 220 A N 1.456 124.216 122.820 -0.100 0.000 1.917 220 A HA 0.079 4.399 4.320 0.000 0.000 0.219 220 A C 2.749 180.319 177.584 -0.024 0.000 1.182 220 A CA 2.281 54.299 52.037 -0.031 0.000 0.633 220 A CB -0.695 18.353 19.000 0.080 0.000 0.819 220 A HN 0.802 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 1.358 178.951 177.584 0.015 0.000 1.164 221 A CA 1.877 53.945 52.037 0.051 0.000 0.643 221 A CB -0.388 18.656 19.000 0.074 0.000 0.806 221 A HN 0.446 nan 8.150 nan 0.000 0.451 222 D N -1.437 118.963 120.400 -0.001 0.000 2.363 222 D HA 0.185 4.825 4.640 0.000 0.000 0.214 222 D C -0.141 176.041 176.300 -0.196 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 1.757 120.816 119.300 -0.400 0.000 2.539 223 C HA 0.560 5.020 4.460 0.000 0.000 0.392 223 C C 0.572 175.090 174.990 -0.788 0.000 1.269 223 C CA -0.564 57.970 59.018 -0.807 0.000 2.250 223 C CB 0.186 26.997 27.740 -1.550 0.000 2.584 223 C HN 0.384 nan 8.230 nan 0.000 0.589 224 E N 0.969 120.814 120.200 -0.591 0.000 2.390 224 E HA 0.487 4.837 4.350 0.000 0.000 0.280 224 E C -1.734 174.846 176.600 -0.033 0.000 0.992 224 E CA -0.662 55.656 56.400 -0.137 0.000 0.790 224 E CB 0.685 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 1.742 121.823 119.950 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 0.144 0.000 1.196 225 F CB 1.184 40.255 39.000 0.118 0.000 1.144 225 F HN 0.535 nan 8.300 nan 0.000 0.541 226 E N 1.375 121.693 120.200 0.196 0.000 2.140 226 E HA -0.007 4.343 4.350 0.000 0.000 0.191 226 E C 0.033 176.668 176.600 0.057 0.000 0.973 226 E CA 0.779 57.233 56.400 0.090 0.000 0.829 226 E CB 0.040 29.765 29.700 0.042 0.000 0.781 226 E HN 0.745 nan 8.360 nan 0.000 0.466 227 E N -1.028 119.200 120.200 0.047 0.000 2.398 227 E HA 0.478 4.828 4.350 0.000 0.000 0.280 227 E C -1.113 175.326 176.600 -0.269 0.000 1.122 227 E CA -0.473 55.839 56.400 -0.146 0.000 0.873 227 E CB 0.558 30.171 29.700 -0.144 0.000 1.294 227 E HN -0.081 nan 8.360 nan 0.000 0.435 228 I N 0.580 120.735 120.570 -0.692 0.000 2.686 228 I HA 0.704 4.874 4.170 0.000 0.000 0.295 228 I C -0.934 174.710 176.117 -0.789 0.000 1.114 228 I CA -0.982 59.843 61.300 -0.791 0.000 1.038 228 I CB 2.267 39.517 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 -1.581 172.939 174.600 -0.134 0.000 1.109 229 S CA -0.433 57.592 58.200 -0.292 0.000 0.905 229 S CB 1.454 64.531 63.200 -0.206 0.000 1.081 229 S HN 0.482 nan 8.310 nan 0.000 0.477 230 Y N -0.102 120.103 120.300 -0.157 0.000 2.553 230 Y HA 0.833 5.383 4.550 0.000 0.000 0.347 230 Y C -0.893 174.975 175.900 -0.054 0.000 1.019 230 Y CA -0.845 57.218 58.100 -0.061 0.000 1.032 230 Y CB 1.440 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 2.877 117.543 114.554 0.188 0.000 2.928 231 T HA 0.501 4.851 4.350 0.000 0.000 0.296 231 T C -1.459 173.336 174.700 0.159 0.000 1.000 231 T CA -0.652 61.477 62.100 0.047 0.000 0.989 231 T CB 1.433 70.267 68.868 -0.056 0.000 1.005 231 T HN 0.624 nan 8.240 nan 0.000 0.442 232 V N 4.279 124.267 119.914 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 -0.719 61.688 62.300 0.178 0.000 0.870 232 V CB 0.556 32.488 31.823 0.181 0.000 0.984 232 V HN 0.796 nan 8.190 nan 0.000 0.451 233 Y N 3.098 123.580 120.300 0.303 0.000 2.341 233 Y HA 0.500 5.050 4.550 0.000 0.000 0.337 233 Y C 0.324 176.404 175.900 0.299 0.000 1.014 233 Y CA -0.330 57.938 58.100 0.281 0.000 1.111 233 Y CB 1.674 40.295 38.460 0.269 0.000 1.194 233 Y HN 0.571 nan 8.280 nan 0.000 0.462 234 Q N 2.162 122.201 119.800 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 0.195 0.000 0.882 234 Q CB 1.332 30.216 28.738 0.243 0.000 1.264 234 Q HN 0.660 nan 8.270 nan 0.000 0.446 235 S N 4.167 119.901 115.700 0.057 0.000 2.442 235 S HA 0.653 5.123 4.470 0.000 0.000 0.297 235 S C -1.389 173.283 174.600 0.120 0.000 1.131 235 S CA -0.344 57.929 58.200 0.121 0.000 1.092 235 S CB 0.283 63.666 63.200 0.305 0.000 0.998 235 S HN 0.569 nan 8.310 nan 0.000 0.478 236 Y N 1.964 122.255 120.300 -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 3.256 124.598 121.223 0.198 0.000 2.305 237 L HA 0.447 4.787 4.340 0.000 0.000 0.284 237 L C -0.899 176.122 176.870 0.253 0.000 1.013 237 L CA -0.768 54.137 54.840 0.108 0.000 0.819 237 L CB 1.393 43.499 42.059 0.079 0.000 1.227 237 L HN 0.815 nan 8.230 nan 0.000 0.417 238 D N 2.216 122.747 120.400 0.218 0.000 2.506 238 D HA 0.188 4.828 4.640 0.000 0.000 0.254 238 D C -0.421 176.000 176.300 0.202 0.000 1.089 238 D CA -0.604 53.559 54.000 0.273 0.000 1.050 238 D CB 1.125 42.127 40.800 0.337 0.000 1.221 238 D HN 0.504 nan 8.370 nan 0.000 0.589 239 Q N -0.364 119.552 119.800 0.192 0.000 2.453 239 Q HA -0.161 4.179 4.340 0.000 0.000 0.330 239 Q C -0.458 175.642 176.000 0.166 0.000 1.417 239 Q CA 0.135 56.036 55.803 0.163 0.000 0.902 239 Q CB -1.575 27.240 28.738 0.129 0.000 1.154 239 Q HN 0.415 nan 8.270 nan 0.000 0.395 240 L N 1.829 123.189 121.223 0.229 0.000 2.485 240 L HA 0.207 4.547 4.340 0.000 0.000 0.275 240 L C -1.173 175.797 176.870 0.167 0.000 1.207 240 L CA -1.461 53.525 54.840 0.244 0.000 0.855 240 L CB -0.295 41.981 42.059 0.362 0.000 1.114 240 L HN 0.093 nan 8.230 nan 0.000 0.485 241 P HA 0.116 nan 4.420 nan 0.000 0.271 241 P C -0.749 176.490 177.300 -0.102 0.000 1.216 241 P CA -0.167 62.933 63.100 0.001 0.000 0.776 241 P CB 1.315 33.030 31.700 0.024 0.000 0.881 242 V N 0.289 120.083 119.914 -0.200 0.000 2.919 242 V HA 1.000 5.120 4.120 0.000 0.000 0.316 242 V C 0.082 176.091 176.094 -0.143 0.000 1.077 242 V CA -0.462 61.658 62.300 -0.300 0.000 0.977 242 V CB 1.579 33.136 31.823 -0.443 0.000 1.039 242 V HN 0.793 nan 8.190 nan 0.000 0.441 243 G N 0.569 109.302 108.800 -0.111 0.000 2.975 243 G HA2 0.583 4.543 3.960 0.000 0.000 0.291 243 G HA3 0.583 4.543 3.960 0.000 0.000 0.291 243 G C 0.346 175.220 174.900 -0.044 0.000 1.334 243 G CA 0.283 45.349 45.100 -0.057 0.000 0.843 243 G HN 1.187 nan 8.290 nan 0.000 0.548 244 Q N -1.873 117.913 119.800 -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 2.580 58.375 55.803 -0.014 0.000 0.856 244 Q CB -1.546 27.188 28.738 -0.007 0.000 0.902 244 Q HN 1.474 nan 8.270 nan 0.000 0.425 245 N N -0.533 118.169 118.700 0.002 0.000 2.313 245 N HA 0.485 5.225 4.740 0.000 0.000 0.207 245 N C 1.285 176.814 175.510 0.031 0.000 1.141 245 N CA 0.956 54.016 53.050 0.017 0.000 0.830 245 N CB -0.123 38.377 38.487 0.022 0.000 1.008 245 N HN 1.439 nan 8.380 nan 0.000 0.481 246 G N -0.560 108.246 108.800 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 -0.332 44.779 45.100 0.019 0.000 0.954 246 G HN 0.541 nan 8.290 nan 0.000 0.580 247 Y N 0.828 121.139 120.300 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 0.376 38.850 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 -0.576 175.603 176.117 0.104 0.000 1.063 248 I CA 0.220 61.570 61.300 0.084 0.000 1.351 248 I CB 0.009 38.035 38.000 0.044 0.000 1.410 248 I HN 0.365 nan 8.210 nan 0.000 0.505 249 L N 8.633 129.906 121.223 0.082 0.000 2.455 249 L HA 0.454 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 2.556 44.657 42.059 0.070 0.000 1.317 249 L HN 0.360 nan 8.230 nan 0.000 0.407 250 P HA 0.146 nan 4.420 nan 0.000 0.271 250 P C 0.639 177.942 177.300 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 2.889 124.115 121.223 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 1.233 56.076 54.840 0.004 0.000 0.759 251 L CB -0.548 41.516 42.059 0.008 0.000 0.903 251 L HN 0.279 nan 8.230 nan 0.000 0.435 252 I N -0.345 120.209 120.570 -0.025 0.000 2.286 252 I HA -0.216 3.954 4.170 0.000 0.000 0.245 252 I C 2.056 178.131 176.117 -0.069 0.000 1.104 252 I CA 0.946 62.218 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 1.282 121.641 120.400 -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 -0.033 0.000 0.998 253 D CA 1.439 55.392 54.000 -0.077 0.000 0.836 253 D CB -0.315 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 -0.067 121.154 121.223 -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 0.477 55.334 54.840 0.029 0.000 0.858 254 L CB 0.102 42.179 42.059 0.030 0.000 0.969 254 L HN -0.127 nan 8.230 nan 0.000 0.451 255 S N -1.633 114.072 115.700 0.010 0.000 2.578 255 S HA 0.134 4.604 4.470 0.000 0.000 0.231 255 S C 0.520 175.116 174.600 -0.006 0.000 0.994 255 S CA -0.155 58.051 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 2.521 117.060 114.554 -0.024 0.000 2.855 256 T HA 0.547 4.897 4.350 0.000 0.000 0.281 256 T C -0.482 174.210 174.700 -0.012 0.000 1.007 256 T CA -0.454 61.614 62.100 -0.053 0.000 1.009 256 T CB 1.290 70.055 68.868 -0.171 0.000 0.983 256 T HN 0.100 nan 8.240 nan 0.000 0.455 257 L N 3.225 124.437 121.223 -0.018 0.000 2.289 257 L HA 0.456 4.796 4.340 0.000 0.000 0.285 257 L C -0.920 176.025 176.870 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 4.454 124.795 120.300 0.069 0.000 2.402 258 Y HA 0.471 5.021 4.550 0.000 0.000 0.332 258 Y C -0.860 174.985 175.900 -0.093 0.000 0.960 258 Y CA -1.231 56.966 58.100 0.161 0.000 1.228 258 Y CB 0.589 39.275 38.460 0.377 0.000 1.120 258 Y HN 0.522 nan 8.280 nan 0.000 0.491 259 N N 5.076 123.344 118.700 -0.720 0.000 2.265 259 N HA 0.533 5.273 4.740 0.000 0.000 0.300 259 N C -1.894 173.107 175.510 -0.848 0.000 1.148 259 N CA -0.628 51.919 53.050 -0.839 0.000 0.772 259 N CB 2.303 40.267 38.487 -0.873 0.000 1.434 259 N HN 0.478 nan 8.380 nan 0.000 0.481 260 L N 0.852 121.783 121.223 -0.487 0.000 2.346 260 L HA 0.507 4.847 4.340 0.000 0.000 0.276 260 L C 0.098 176.968 176.870 -0.000 0.000 1.006 260 L CA -0.176 54.557 54.840 -0.179 0.000 0.817 260 L CB 1.311 43.223 42.059 -0.244 0.000 1.272 260 L HN 0.457 nan 8.230 nan 0.000 0.421 261 E N 2.073 122.415 120.200 0.238 0.000 2.390 261 E HA 0.466 4.816 4.350 0.000 0.000 0.277 261 E C -1.432 175.273 176.600 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 -1.377 114.369 115.700 0.076 0.000 2.688 263 S HA 0.893 5.363 4.470 0.000 0.000 0.275 263 S C -1.554 173.121 174.600 0.125 0.000 1.175 263 S CA -0.876 57.397 58.200 0.122 0.000 0.818 263 S CB 1.269 64.573 63.200 0.172 0.000 1.157 263 S HN 1.099 nan 8.310 nan 0.000 0.482 264 A N 1.032 123.929 122.820 0.128 0.000 2.422 264 A HA 0.822 5.142 4.320 0.000 0.000 0.302 264 A C -1.353 176.313 177.584 0.137 0.000 1.041 264 A CA -0.740 51.379 52.037 0.137 0.000 0.708 264 A CB 1.598 20.679 19.000 0.135 0.000 1.257 264 A HN 0.810 nan 8.150 nan 0.000 0.414 265 Q N 0.695 120.596 119.800 0.168 0.000 2.359 265 Q HA 0.800 5.140 4.340 0.000 0.000 0.274 265 Q C -0.679 175.466 176.000 0.242 0.000 1.074 265 Q CA -0.580 55.364 55.803 0.236 0.000 0.810 265 Q CB 1.987 30.917 28.738 0.321 0.000 1.342 265 Q HN 1.247 nan 8.270 nan 0.000 0.427 266 A N -0.360 122.605 122.820 0.242 0.000 2.486 266 A HA 0.935 5.255 4.320 0.000 0.000 0.289 266 A C 0.355 178.057 177.584 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 1.482 nan 8.150 nan 0.000 0.423 267 G N -1.091 107.730 108.800 0.035 0.000 2.151 267 G HA2 0.020 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 -0.447 174.498 174.900 0.074 0.000 1.017 267 G CA -0.037 45.145 45.100 0.137 0.000 0.686 267 G HN 0.753 nan 8.290 nan 0.000 0.503 268 L N 1.175 122.235 121.223 -0.273 0.000 2.395 268 L HA 0.750 5.090 4.340 0.000 0.000 0.269 268 L C 0.615 177.420 176.870 -0.108 0.000 1.133 268 L CA 0.160 54.806 54.840 -0.324 0.000 0.812 268 L CB 1.572 43.284 42.059 -0.578 0.000 1.125 268 L HN 0.172 nan 8.230 nan 0.000 0.452 269 T N 1.701 116.217 114.554 -0.062 0.000 2.952 269 T HA 0.375 4.725 4.350 0.000 0.000 0.305 269 T C -2.678 171.995 174.700 -0.046 0.000 1.064 269 T CA -1.378 60.702 62.100 -0.034 0.000 1.008 269 T CB 1.889 70.754 68.868 -0.005 0.000 1.078 269 T HN 0.207 nan 8.240 nan 0.000 0.459 270 P HA 0.062 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 63.548 63.100 -0.041 0.000 0.760 270 P CB 0.134 31.819 31.700 -0.025 0.000 0.783 271 N N -0.877 117.780 118.700 -0.072 0.000 2.778 271 N HA -0.142 4.598 4.740 0.000 0.000 0.249 271 N C -0.578 174.893 175.510 -0.064 0.000 1.069 271 N CA 0.747 53.754 53.050 -0.071 0.000 0.831 271 N CB -1.649 36.819 38.487 -0.032 0.000 1.142 271 N HN 0.190 nan 8.380 nan 0.000 0.573 272 V N 1.068 120.942 119.914 -0.067 0.000 2.513 272 V HA 0.234 4.354 4.120 0.000 0.000 0.299 272 V C 0.146 176.209 176.094 -0.052 0.000 1.035 272 V CA -0.820 61.457 62.300 -0.037 0.000 0.889 272 V CB 2.108 33.928 31.823 -0.005 0.000 0.988 272 V HN -0.050 nan 8.190 nan 0.000 0.440 273 D N 3.312 123.691 120.400 -0.035 0.000 2.434 273 D HA 0.123 4.763 4.640 0.000 0.000 0.252 273 D C -0.549 175.760 176.300 0.015 0.000 1.185 273 D CA 0.471 54.447 54.000 -0.040 0.000 0.886 273 D CB 0.441 41.241 40.800 -0.001 0.000 1.148 273 D HN 0.352 nan 8.370 nan 0.000 0.483 274 F N 3.602 123.458 119.950 -0.156 0.000 2.385 274 F HA 0.324 4.851 4.527 0.000 0.000 0.360 274 F C -0.693 175.049 175.800 -0.096 0.000 1.122 274 F CA -0.751 57.172 58.000 -0.128 0.000 1.090 274 F CB 0.779 39.675 39.000 -0.174 0.000 1.150 274 F HN 0.001 nan 8.300 nan 0.000 0.472 275 V N 6.877 126.505 119.914 -0.476 0.000 2.417 275 V HA 0.429 4.549 4.120 0.000 0.000 0.291 275 V C -0.617 175.229 176.094 -0.414 0.000 1.024 275 V CA -0.909 61.198 62.300 -0.322 0.000 0.861 275 V CB 1.444 33.154 31.823 -0.190 0.000 0.985 275 V HN 0.497 nan 8.190 nan 0.000 0.436 276 V N 5.037 124.815 119.914 -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 -0.207 0.000 0.832 276 V CB 1.299 33.066 31.823 -0.093 0.000 0.999 276 V HN 0.824 nan 8.190 nan 0.000 0.439 277 Q N 3.028 122.716 119.800 -0.188 0.000 2.364 277 Q HA 0.275 4.615 4.340 0.000 0.000 0.267 277 Q C -0.821 175.023 176.000 -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 0.067 120.253 120.300 -0.189 0.000 2.304 278 Y HA 0.356 4.906 4.550 0.000 0.000 0.328 278 Y C 0.730 176.520 175.900 -0.182 0.000 1.123 278 Y CA -0.386 57.487 58.100 -0.378 0.000 1.218 278 Y CB 1.030 39.201 38.460 -0.481 0.000 1.207 278 Y HN 0.649 nan 8.280 nan 0.000 0.495 279 A N 3.742 126.571 122.820 0.016 0.000 2.313 279 A HA 0.257 4.577 4.320 0.000 0.000 0.261 279 A C 0.143 177.706 177.584 -0.035 0.000 1.090 279 A CA -0.805 51.182 52.037 -0.083 0.000 0.807 279 A CB 0.061 18.884 19.000 -0.295 0.000 1.055 279 A HN 0.847 nan 8.150 nan 0.000 0.492 280 N N -0.336 118.279 118.700 -0.142 0.000 2.408 280 N HA 0.387 5.127 4.740 0.000 0.000 0.260 280 N C 0.632 176.036 175.510 -0.176 0.000 1.242 280 N CA 0.123 53.091 53.050 -0.136 0.000 0.959 280 N CB 1.059 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 -3.729 117.432 121.223 -0.103 0.000 3.570 281 L HA -0.284 4.056 4.340 0.000 0.000 0.382 281 L C -0.429 176.666 176.870 0.375 0.000 0.698 281 L CA 1.498 56.400 54.840 0.103 0.000 2.990 281 L CB -1.376 40.705 42.059 0.036 0.000 0.731 281 L HN 0.508 nan 8.230 nan 0.000 0.725 282 Y N 1.379 121.679 120.300 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 -0.493 57.480 58.100 -0.211 0.000 1.331 282 Y CB 0.424 38.317 38.460 -0.945 0.000 1.253 282 Y HN 0.045 nan 8.280 nan 0.000 0.529 283 R N 2.799 123.396 120.500 0.161 0.000 2.247 283 R HA 0.280 4.620 4.340 0.000 0.000 0.329 283 R C -1.594 174.759 176.300 0.088 0.000 1.014 283 R CA -0.425 55.775 56.100 0.168 0.000 0.907 283 R CB 0.047 30.385 30.300 0.062 0.000 1.146 283 R HN 0.411 nan 8.270 nan 0.000 0.499 284 Y N 3.334 123.749 120.300 0.193 0.000 2.486 284 Y HA 0.065 4.615 4.550 0.000 0.000 0.348 284 Y C 1.244 177.210 175.900 0.110 0.000 1.000 284 Y CA -0.302 57.924 58.100 0.209 0.000 1.253 284 Y CB 0.557 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 1.875 123.221 121.223 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 0.640 55.538 54.840 0.098 0.000 0.778 285 L CB -0.131 41.905 42.059 -0.038 0.000 0.928 285 L HN 0.623 nan 8.230 nan 0.000 0.446 286 S N -1.965 113.912 115.700 0.295 0.000 2.570 286 S HA 0.613 5.083 4.470 0.000 0.000 0.270 286 S C -0.616 174.182 174.600 0.331 0.000 1.149 286 S CA -0.678 57.666 58.200 0.241 0.000 0.837 286 S CB 2.381 65.768 63.200 0.311 0.000 1.124 286 S HN -0.064 nan 8.310 nan 0.000 0.465 287 T N 2.446 117.106 114.554 0.176 0.000 2.886 287 T HA 0.594 4.944 4.350 0.000 0.000 0.292 287 T C -1.144 173.535 174.700 -0.035 0.000 1.012 287 T CA -0.562 61.600 62.100 0.102 0.000 0.982 287 T CB 1.063 70.039 68.868 0.179 0.000 1.018 287 T HN 0.635 nan 8.240 nan 0.000 0.451 288 I N 2.518 123.002 120.570 -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 -0.870 60.388 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 6.769 129.499 122.820 -0.152 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 -0.480 51.478 52.037 -0.131 0.000 0.757 289 A CB 1.367 20.194 19.000 -0.289 0.000 1.188 289 A HN 0.360 nan 8.150 nan 0.000 0.460 290 V N 3.302 123.305 119.914 0.148 0.000 2.370 290 V HA 0.323 4.443 4.120 0.000 0.000 0.283 290 V C -0.685 175.587 176.094 0.297 0.000 1.023 290 V CA -0.399 62.035 62.300 0.222 0.000 0.857 290 V CB 1.216 33.122 31.823 0.138 0.000 0.985 290 V HN 0.781 nan 8.190 nan 0.000 0.443 291 F N 5.283 125.318 119.950 0.141 0.000 2.406 291 F HA 0.373 4.900 4.527 0.000 0.000 0.358 291 F C 0.440 176.118 175.800 -0.204 0.000 1.161 291 F CA -1.822 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 0.602 nan 8.300 nan 0.000 0.576 292 D N 4.224 124.600 120.400 -0.040 0.000 2.435 292 D HA -0.028 4.612 4.640 0.000 0.000 0.230 292 D C -0.114 175.850 176.300 -0.561 0.000 1.215 292 D CA 0.094 53.758 54.000 -0.561 0.000 0.947 292 D CB -0.301 40.416 40.800 -0.138 0.000 1.048 292 D HN 0.272 nan 8.370 nan 0.000 0.512 293 N N 2.825 120.945 118.700 -0.966 0.000 3.050 293 N HA 0.204 4.944 4.740 0.000 0.000 0.289 293 N C 0.745 175.948 175.510 -0.512 0.000 1.209 293 N CA 0.403 52.933 53.050 -0.867 0.000 1.154 293 N CB -0.405 37.360 38.487 -1.202 0.000 1.444 293 N HN 0.609 nan 8.380 nan 0.000 0.529 294 G N 0.983 109.581 108.800 -0.336 0.000 2.305 294 G HA2 -0.216 3.744 3.960 0.000 0.000 0.287 294 G HA3 -0.216 3.744 3.960 0.000 0.000 0.287 294 G C 0.967 175.738 174.900 -0.214 0.000 1.036 294 G CA 0.539 45.511 45.100 -0.214 0.000 0.887 294 G HN 1.117 nan 8.290 nan 0.000 0.505 295 G N -2.369 106.259 108.800 -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 45.671 45.100 -0.154 0.000 0.633 295 G HN 1.749 nan 8.290 nan 0.000 0.525 296 S N 0.192 115.639 115.700 -0.421 0.000 2.489 296 S HA 0.762 5.232 4.470 0.000 0.000 0.291 296 S C -0.803 173.398 174.600 -0.666 0.000 1.151 296 S CA -0.316 57.682 58.200 -0.336 0.000 1.082 296 S CB 0.915 63.947 63.200 -0.279 0.000 1.019 296 S HN 0.304 nan 8.310 nan 0.000 0.492 297 F N 2.919 122.761 119.950 -0.179 0.000 2.445 297 F HA 0.439 4.966 4.527 -0.000 0.000 0.348 297 F C 0.463 176.200 175.800 -0.106 0.000 1.125 297 F CA -0.848 57.056 58.000 -0.160 0.000 0.983 297 F CB 1.169 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 1.430 120.122 118.700 -0.013 0.000 2.384 298 N HA 0.498 5.238 4.740 0.000 0.000 0.301 298 N C -0.455 175.117 175.510 0.105 0.000 1.133 298 N CA -0.697 52.367 53.050 0.024 0.000 0.853 298 N CB 2.215 40.681 38.487 -0.035 0.000 1.241 298 N HN 0.567 nan 8.380 nan 0.000 0.502 299 A N 0.598 123.477 122.820 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 52.445 52.037 0.127 0.000 1.408 299 A CB -1.429 17.626 19.000 0.092 0.000 1.108 299 A HN 0.914 nan 8.150 nan 0.000 0.621 300 G N 0.987 109.955 108.800 0.281 0.000 2.302 300 G HA2 -0.421 3.539 3.960 0.000 0.000 0.263 300 G HA3 -0.421 3.539 3.960 0.000 0.000 0.263 300 G C 1.341 176.327 174.900 0.143 0.000 0.995 300 G CA 1.543 46.804 45.100 0.269 0.000 0.622 300 G HN 1.532 nan 8.290 nan 0.000 0.538 301 T N -0.629 113.989 114.554 0.107 0.000 2.977 301 T HA 0.051 4.401 4.350 0.000 0.000 0.271 301 T C 1.475 176.203 174.700 0.047 0.000 1.105 301 T CA 1.855 63.992 62.100 0.063 0.000 1.116 301 T CB -0.230 68.663 68.868 0.043 0.000 0.878 301 T HN 0.621 nan 8.240 nan 0.000 0.509 302 D N 0.358 120.798 120.400 0.066 0.000 2.388 302 D HA 0.253 4.893 4.640 0.000 0.000 0.221 302 D C 0.154 176.536 176.300 0.136 0.000 1.133 302 D CA -0.494 53.552 54.000 0.076 0.000 0.831 302 D CB -0.306 40.500 40.800 0.009 0.000 0.962 302 D HN 0.476 nan 8.370 nan 0.000 0.502 303 I N 0.422 121.027 120.570 0.058 0.000 2.545 303 I HA 0.218 4.388 4.170 0.000 0.000 0.292 303 I C 0.608 176.671 176.117 -0.090 0.000 1.040 303 I CA -0.872 60.390 61.300 -0.062 0.000 1.068 303 I CB 2.152 40.052 38.000 -0.166 0.000 1.251 303 I HN -0.268 nan 8.210 nan 0.000 0.424 304 N N 3.805 122.402 118.700 -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 -0.002 0.000 1.030 304 N CA 1.406 54.397 53.050 -0.098 0.000 0.851 304 N CB 0.251 38.635 38.487 -0.172 0.000 1.003 304 N HN 0.628 nan 8.380 nan 0.000 0.430 305 Y N -1.965 118.254 120.300 -0.135 0.000 2.713 305 Y HA 0.633 5.183 4.550 0.000 0.000 0.335 305 Y C -1.774 173.950 175.900 -0.294 0.000 1.222 305 Y CA -1.438 56.565 58.100 -0.161 0.000 1.061 305 Y CB 0.483 38.889 38.460 -0.090 0.000 1.314 305 Y HN -0.276 nan 8.280 nan 0.000 0.453 306 L N 1.621 122.782 121.223 -0.104 0.000 2.333 306 L HA 0.921 5.261 4.340 0.000 0.000 0.263 306 L C -0.107 176.643 176.870 -0.201 0.000 1.014 306 L CA -0.563 53.980 54.840 -0.494 0.000 0.820 306 L CB 2.222 43.485 42.059 -1.326 0.000 1.352 306 L HN 0.880 nan 8.230 nan 0.000 0.421 307 S N -0.229 115.256 115.700 -0.358 0.000 2.636 307 S HA 0.575 5.045 4.470 0.000 0.000 0.268 307 S C -2.043 172.420 174.600 -0.227 0.000 1.159 307 S CA -0.623 57.535 58.200 -0.069 0.000 0.815 307 S CB 1.625 64.821 63.200 -0.006 0.000 1.130 307 S HN 0.576 nan 8.310 nan 0.000 0.471 308 Q N 1.179 120.966 119.800 -0.022 0.000 2.337 308 Q HA 0.550 4.890 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 -0.606 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 1.018 121.531 120.500 0.023 0.000 2.673 309 R HA 0.534 4.874 4.340 0.000 0.000 0.281 309 R C -1.000 175.301 176.300 0.002 0.000 0.991 309 R CA -0.256 55.841 56.100 -0.006 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 0.175 114.712 114.554 -0.029 0.000 2.952 310 T HA 0.574 4.924 4.350 0.000 0.000 0.286 310 T C 0.292 174.989 174.700 -0.005 0.000 1.024 310 T CA -0.762 61.326 62.100 -0.020 0.000 1.029 310 T CB 1.669 70.495 68.868 -0.069 0.000 1.094 310 T HN 0.645 nan 8.240 nan 0.000 0.515 311 A N 1.174 124.003 122.820 0.014 0.000 2.535 311 A HA 0.516 4.836 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 0.296 52.340 52.037 0.011 0.000 0.937 311 A CB -2.164 16.847 19.000 0.017 0.000 1.096 311 A HN 1.887 nan 8.150 nan 0.000 0.534 312 N N 0.011 118.711 118.700 -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 -0.426 119.515 119.950 -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 36.678 39.000 -0.018 0.000 1.491 313 F HN 0.962 nan 8.300 nan 0.000 0.337 314 S N 1.526 117.204 115.700 -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 58.058 58.200 -0.051 0.000 1.058 314 S CB 0.482 63.647 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 1.161 177.424 176.300 -0.063 0.000 1.093 315 D CA 0.008 53.972 54.000 -0.060 0.000 0.882 315 D CB 1.693 42.448 40.800 -0.074 0.000 1.185 315 D HN 0.568 nan 8.370 nan 0.000 0.437 316 T N -0.827 113.693 114.554 -0.057 0.000 3.037 316 T HA 0.040 4.390 4.350 0.000 0.000 0.251 316 T C 0.946 175.619 174.700 -0.046 0.000 1.079 316 T CA -0.191 61.871 62.100 -0.064 0.000 1.067 316 T CB 0.252 69.071 68.868 -0.082 0.000 0.948 316 T HN 0.583 nan 8.240 nan 0.000 0.496 317 R N 0.391 120.880 120.500 -0.018 0.000 2.714 317 R HA 0.312 4.652 4.340 0.000 0.000 0.214 317 R C -0.864 175.488 176.300 0.088 0.000 1.474 317 R CA -0.652 55.450 56.100 0.004 0.000 1.435 317 R CB -0.274 29.997 30.300 -0.049 0.000 1.517 317 R HN 0.082 nan 8.270 nan 0.000 0.748 318 K N 2.991 123.401 120.400 0.016 0.000 2.315 318 K HA 0.282 4.602 4.320 0.000 0.000 0.291 318 K C -0.959 175.653 176.600 0.019 0.000 1.074 318 K CA -0.123 56.151 56.287 -0.021 0.000 0.936 318 K CB 0.459 32.840 32.500 -0.198 0.000 1.049 318 K HN 0.451 nan 8.250 nan 0.000 0.471 319 L N 3.258 124.585 121.223 0.174 0.000 2.371 319 L HA 0.348 4.688 4.340 0.000 0.000 0.262 319 L C -0.384 176.616 176.870 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 44.261 42.059 0.313 0.000 1.354 319 L HN 0.732 nan 8.230 nan 0.000 0.415 320 D N 0.331 120.831 120.400 0.168 0.000 2.357 320 D HA 0.149 4.789 4.640 0.000 0.000 0.242 320 D C -2.126 174.283 176.300 0.181 0.000 1.153 320 D CA -1.226 52.865 54.000 0.153 0.000 0.918 320 D CB 0.661 41.531 40.800 0.117 0.000 1.181 320 D HN 0.192 nan 8.370 nan 0.000 0.435 321 P HA -0.224 nan 4.420 nan 0.000 0.216 321 P C 1.152 178.622 177.300 0.283 0.000 1.153 321 P CA 1.514 64.713 63.100 0.164 0.000 0.858 321 P CB 0.086 31.850 31.700 0.108 0.000 0.789 322 K N -0.994 119.533 120.400 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 0.205 0.000 1.050 322 K CA 1.582 57.987 56.287 0.197 0.000 0.938 322 K CB -0.392 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 0.447 115.119 114.554 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 0.770 62.970 62.100 0.167 0.000 1.137 323 T CB -0.197 68.749 68.868 0.130 0.000 0.879 323 T HN 0.440 nan 8.240 nan 0.000 0.467 324 W N 2.241 123.609 121.300 0.114 0.000 2.355 324 W HA -0.083 4.577 4.660 0.000 0.000 0.309 324 W C 2.465 179.104 176.519 0.200 0.000 1.206 324 W CA 1.288 58.723 57.345 0.149 0.000 1.284 324 W CB -0.632 28.923 29.460 0.158 0.000 1.145 324 W HN 0.289 nan 8.180 nan 0.000 0.502 325 A N 0.909 124.031 122.820 0.504 0.000 1.933 325 A HA -0.080 4.240 4.320 0.000 0.000 0.218 325 A C 2.189 179.899 177.584 0.209 0.000 1.175 325 A CA 2.625 54.891 52.037 0.381 0.000 0.628 325 A CB -1.234 17.962 19.000 0.326 0.000 0.814 325 A HN 0.300 nan 8.150 nan 0.000 0.444 326 A N -0.960 121.954 122.820 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 1.631 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 -0.631 119.180 119.800 0.019 0.000 2.124 327 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 327 Q C 2.148 178.168 176.000 0.032 0.000 0.977 327 Q CA 1.988 57.772 55.803 -0.032 0.000 0.850 327 Q CB -0.942 27.692 28.738 -0.173 0.000 0.901 327 Q HN 0.653 nan 8.270 nan 0.000 0.429 328 T N 0.980 115.593 114.554 0.098 0.000 2.821 328 T HA -0.069 4.281 4.350 0.000 0.000 0.267 328 T C 1.800 176.564 174.700 0.107 0.000 1.046 328 T CA 0.740 62.969 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 0.722 121.264 120.500 0.072 0.000 2.152 329 R HA 0.028 4.368 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 0.759 56.871 56.100 0.020 0.000 0.981 329 R CB -0.069 30.247 30.300 0.027 0.000 0.870 329 R HN 0.227 nan 8.270 nan 0.000 0.451 330 R N 0.170 120.687 120.500 0.028 0.000 2.189 330 R HA 0.015 4.355 4.340 0.000 0.000 0.218 330 R C 1.855 178.172 176.300 0.027 0.000 1.074 330 R CA 0.727 56.839 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 2.027 178.316 176.300 -0.017 0.000 1.049 331 R CA 0.783 56.920 56.100 0.062 0.000 1.029 331 R CB 0.043 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 0.492 176.520 176.117 -0.149 0.000 1.473 332 I CA 0.089 61.287 61.300 -0.170 0.000 1.124 332 I CB 0.898 38.669 38.000 -0.381 0.000 1.129 332 I HN -0.038 nan 8.210 nan 0.000 0.428 333 A N 0.257 123.022 122.820 -0.092 0.000 2.861 333 A HA -0.212 4.108 4.320 0.000 0.000 0.261 333 A C 0.637 178.174 177.584 -0.078 0.000 1.351 333 A CA 1.668 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 4.843 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 0.622 120.963 120.400 -0.098 0.000 2.229 335 D HA 0.525 5.165 4.640 0.000 0.000 0.249 335 D C -0.254 175.952 176.300 -0.156 0.000 1.027 335 D CA -0.117 53.844 54.000 -0.065 0.000 0.923 335 D CB 0.744 41.557 40.800 0.021 0.000 1.174 335 D HN 0.290 nan 8.370 nan 0.000 0.443 336 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 56.525 58.000 -0.236 0.000 1.241 336 F CB -0.206 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 -1.084 176.249 177.300 0.054 0.000 1.227 337 P CA -0.268 62.897 63.100 0.109 0.000 0.788 337 P CB 0.310 32.179 31.700 0.281 0.000 0.926 338 K N 1.143 121.583 120.400 0.067 0.000 2.504 338 K HA 0.117 4.437 4.320 0.000 0.000 0.278 338 K C 1.281 177.941 176.600 0.100 0.000 1.025 338 K CA 1.260 57.586 56.287 0.066 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 1.196 110.002 108.800 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 1.007 120.702 119.914 -0.364 0.000 2.370 340 V HA 0.655 4.775 4.120 0.000 0.000 0.283 340 V C -0.325 175.411 176.094 -0.598 0.000 1.023 340 V CA -0.820 61.270 62.300 -0.349 0.000 0.857 340 V CB 0.843 32.441 31.823 -0.375 0.000 0.985 340 V HN 0.248 nan 8.190 nan 0.000 0.443 341 Y N 4.163 124.497 120.300 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 1.785 40.300 38.460 0.092 0.000 1.207 341 Y HN 0.631 nan 8.280 nan 0.000 0.452 342 Y N 2.176 122.778 120.300 0.503 0.000 2.468 342 Y HA 0.671 5.221 4.550 0.000 0.000 0.342 342 Y C -1.180 175.018 175.900 0.496 0.000 1.021 342 Y CA -1.810 56.481 58.100 0.318 0.000 1.079 342 Y CB 1.705 40.272 38.460 0.179 0.000 1.226 342 Y HN 0.804 nan 8.280 nan 0.000 0.460 343 C N 6.705 125.744 119.300 -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 -0.636 0.000 1.155 343 C CA -0.720 58.108 59.018 -0.316 0.000 1.335 343 C CB -0.065 27.868 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 0.052 176.319 176.300 -0.055 0.000 1.129 344 D CA 0.294 54.173 54.000 -0.202 0.000 0.848 344 D CB 0.736 41.553 40.800 0.029 0.000 1.107 344 D HN 0.711 nan 8.370 nan 0.000 0.471 345 N N 3.558 122.266 118.700 0.012 0.000 2.433 345 N HA 0.099 4.839 4.740 0.000 0.000 0.270 345 N C 1.092 176.628 175.510 0.043 0.000 1.354 345 N CA -0.177 52.891 53.050 0.030 0.000 0.889 345 N CB 0.717 39.231 38.487 0.045 0.000 1.285 345 N HN 0.360 nan 8.380 nan 0.000 0.503 346 R N 0.468 121.002 120.500 0.057 0.000 2.081 346 R HA -0.041 4.299 4.340 0.000 0.000 0.235 346 R C 0.722 177.033 176.300 0.019 0.000 1.131 346 R CA 1.130 57.258 56.100 0.046 0.000 0.960 346 R CB 0.106 30.474 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 -0.035 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 1.210 55.225 54.000 0.024 0.000 0.855 347 D CB 0.244 41.060 40.800 0.027 0.000 0.951 347 D HN 0.119 nan 8.370 nan 0.000 0.500 348 K N 0.908 121.324 120.400 0.028 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 -1.450 54.862 56.287 0.042 0.000 0.993 348 K CB 2.372 34.900 32.500 0.047 0.000 1.199 348 K HN -0.116 nan 8.250 nan 0.000 0.598 349 P HA -0.037 nan 4.420 nan 0.000 0.265 349 P C -0.111 177.260 177.300 0.118 0.000 1.187 349 P CA -0.199 62.944 63.100 0.071 0.000 0.766 349 P CB 0.450 32.177 31.700 0.044 0.000 0.820 350 I N 3.633 124.266 120.570 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 0.256 61.583 61.300 0.045 0.000 1.410 350 I CB -1.193 36.583 38.000 -0.374 0.000 1.392 350 I HN 0.402 nan 8.210 nan 0.000 0.545 351 Y N 5.657 126.017 120.300 0.099 0.000 2.317 351 Y HA 0.153 4.703 4.550 0.000 0.000 0.325 351 Y C 1.264 177.229 175.900 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 40.010 38.460 0.104 0.000 1.127 351 Y HN 0.706 nan 8.280 nan 0.000 0.451 352 T N 0.346 114.857 114.554 -0.072 0.000 3.139 352 T HA -0.121 4.229 4.350 0.000 0.000 0.267 352 T C 1.642 176.214 174.700 -0.214 0.000 1.164 352 T CA 1.643 63.684 62.100 -0.098 0.000 1.075 352 T CB -0.584 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 -0.110 120.815 121.223 -0.496 0.000 2.249 353 L HA 0.404 4.744 4.340 0.000 0.000 0.207 353 L C 2.807 179.570 176.870 -0.177 0.000 1.090 353 L CA 1.482 56.084 54.840 -0.396 0.000 0.802 353 L CB -1.600 40.078 42.059 -0.635 0.000 0.947 353 L HN 0.479 nan 8.230 nan 0.000 0.453 354 Q N -1.703 118.061 119.800 -0.061 0.000 2.124 354 Q HA -0.065 4.275 4.340 0.000 0.000 0.202 354 Q C 0.224 175.985 176.000 -0.399 0.000 0.977 354 Q CA 1.823 57.577 55.803 -0.083 0.000 0.850 354 Q CB 0.048 28.877 28.738 0.152 0.000 0.901 354 Q HN 0.790 nan 8.270 nan 0.000 0.429 355 Y N -2.698 117.601 120.300 -0.002 0.000 2.889 355 Y HA 0.473 5.023 4.550 0.000 0.000 0.317 355 Y C 0.761 176.643 175.900 -0.030 0.000 1.414 355 Y CA -0.801 57.293 58.100 -0.009 0.000 1.091 355 Y CB 0.363 38.823 38.460 -0.000 0.000 1.358 355 Y HN -0.002 nan 8.280 nan 0.000 0.487 356 G N -0.046 108.856 108.800 0.171 0.000 2.466 356 G HA2 -0.026 3.934 3.960 0.000 0.000 0.279 356 G HA3 -0.026 3.934 3.960 0.000 0.000 0.279 356 G C -0.371 174.561 174.900 0.053 0.000 1.410 356 G CA -0.521 44.621 45.100 0.070 0.000 1.065 356 G HN 0.681 nan 8.290 nan 0.000 0.547 357 N N -2.223 116.493 118.700 0.027 0.000 2.444 357 N HA 0.319 5.059 4.740 0.000 0.000 0.255 357 N C -0.716 174.825 175.510 0.052 0.000 1.255 357 N CA -0.438 52.628 53.050 0.027 0.000 0.933 357 N CB 0.616 39.108 38.487 0.008 0.000 1.143 357 N HN 0.136 nan 8.380 nan 0.000 0.453 358 V N -0.012 119.955 119.914 0.089 0.000 2.962 358 V HA 0.734 4.854 4.120 0.000 0.000 0.313 358 V C 0.357 176.615 176.094 0.274 0.000 1.099 358 V CA -0.746 61.631 62.300 0.129 0.000 0.971 358 V CB 1.746 33.601 31.823 0.054 0.000 1.028 358 V HN 0.850 nan 8.190 nan 0.000 0.430 359 G N 0.904 109.854 108.800 0.249 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 -2.023 173.034 174.900 0.263 0.000 1.334 359 G CA -0.608 44.609 45.100 0.195 0.000 0.934 359 G HN 0.483 nan 8.290 nan 0.000 0.476 360 F N 1.705 121.653 119.950 -0.003 0.000 2.420 360 F HA 0.654 5.181 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 -0.517 57.514 58.000 0.052 0.000 1.059 360 F CB 1.768 40.746 39.000 -0.036 0.000 1.128 360 F HN 0.284 nan 8.300 nan 0.000 0.475 361 V N 6.451 126.099 119.914 -0.444 0.000 2.555 361 V HA 0.593 4.713 4.120 0.000 0.000 0.302 361 V C -0.828 175.056 176.094 -0.351 0.000 1.038 361 V CA -0.876 61.270 62.300 -0.257 0.000 0.887 361 V CB 1.600 33.339 31.823 -0.140 0.000 0.991 361 V HN 0.571 nan 8.190 nan 0.000 0.434 362 V N 3.829 123.635 119.914 -0.181 0.000 2.577 362 V HA 0.470 4.590 4.120 0.000 0.000 0.303 362 V C -0.378 175.509 176.094 -0.345 0.000 1.042 362 V CA -0.628 61.486 62.300 -0.309 0.000 0.872 362 V CB 2.019 33.664 31.823 -0.297 0.000 0.998 362 V HN 0.898 nan 8.190 nan 0.000 0.423 363 N N 6.768 125.123 118.700 -0.576 0.000 2.558 363 N HA 0.372 5.112 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 -1.621 51.067 53.050 -0.604 0.000 0.931 363 N CB 2.589 40.401 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 0.192 177.419 177.300 -0.122 0.000 1.228 364 P CA -0.178 62.787 63.100 -0.226 0.000 0.786 364 P CB 2.053 33.619 31.700 -0.224 0.000 0.927 365 K N 1.480 121.852 120.400 -0.046 0.000 2.168 365 K HA 0.081 4.401 4.320 0.000 0.000 0.201 365 K C -0.028 176.569 176.600 -0.005 0.000 1.049 365 K CA 0.959 57.228 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 0.908 115.480 114.554 0.029 0.000 2.886 366 T HA 0.432 4.782 4.350 0.000 0.000 0.292 366 T C -1.400 173.329 174.700 0.048 0.000 1.012 366 T CA -0.691 61.417 62.100 0.012 0.000 0.982 366 T CB 2.359 71.216 68.868 -0.018 0.000 1.018 366 T HN -0.163 nan 8.240 nan 0.000 0.451 367 V N 4.167 124.089 119.914 0.013 0.000 2.447 367 V HA 0.413 4.533 4.120 0.000 0.000 0.292 367 V C -0.336 175.733 176.094 -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 33.354 31.823 0.017 0.000 1.005 367 V HN 0.769 nan 8.190 nan 0.000 0.426 368 N N 2.542 121.185 118.700 -0.094 0.000 2.408 368 N HA 0.325 5.065 4.740 0.000 0.000 0.260 368 N C 0.036 175.498 175.510 -0.081 0.000 1.242 368 N CA -0.521 52.468 53.050 -0.102 0.000 0.959 368 N CB 0.672 39.066 38.487 -0.154 0.000 1.201 368 N HN 0.633 nan 8.380 nan 0.000 0.511 369 Q N 0.820 120.579 119.800 -0.068 0.000 2.364 369 Q HA 0.072 4.412 4.340 0.000 0.000 0.267 369 Q C -0.196 175.768 176.000 -0.060 0.000 0.999 369 Q CA 0.181 55.953 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 0.452 nan 8.270 nan 0.000 0.415 370 N N -1.206 117.468 118.700 -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 53.979 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 0.816 123.601 122.820 -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 0.613 4.953 4.340 0.000 0.000 0.269 372 R C -2.117 174.215 176.300 0.054 0.000 1.037 372 R CA -0.923 55.172 56.100 -0.009 0.000 0.877 372 R CB 0.920 31.238 30.300 0.031 0.000 1.255 372 R HN 0.470 nan 8.270 nan 0.000 0.467 373 L N 2.673 123.904 121.223 0.014 0.000 2.296 373 L HA 0.486 4.826 4.340 0.000 0.000 0.286 373 L C -0.764 176.180 176.870 0.124 0.000 1.023 373 L CA -1.048 53.833 54.840 0.069 0.000 0.812 373 L CB 1.652 43.751 42.059 0.067 0.000 1.223 373 L HN 0.465 nan 8.230 nan 0.000 0.421 374 L N 4.877 126.192 121.223 0.153 0.000 2.272 374 L HA 0.464 4.804 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 54.643 54.840 0.209 0.000 0.810 374 L CB 1.341 43.604 42.059 0.340 0.000 1.205 374 L HN 0.478 nan 8.230 nan 0.000 0.422 375 M N 2.606 122.206 119.600 -0.000 0.000 2.336 375 M HA 0.514 4.994 4.480 0.000 0.000 0.342 375 M C 0.252 176.265 176.300 -0.479 0.000 1.128 375 M CA -0.377 54.739 55.300 -0.308 0.000 1.016 375 M CB 1.573 33.919 32.600 -0.422 0.000 1.665 375 M HN 0.584 nan 8.290 nan 0.000 0.445 376 G N 2.939 111.309 108.800 -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 -1.899 172.580 174.900 -0.700 0.000 1.298 376 G CA -0.210 44.247 45.100 -1.071 0.000 0.948 376 G HN 0.564 nan 8.290 nan 0.000 0.486 377 Y N 0.105 120.431 120.300 0.044 0.000 2.499 377 Y HA 0.572 5.122 4.550 0.000 0.000 0.347 377 Y C 0.244 176.405 175.900 0.435 0.000 0.987 377 Y CA -0.993 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 2.398 122.940 120.200 0.569 0.000 2.176 378 E HA 0.462 4.812 4.350 0.000 0.000 0.267 378 E C -1.825 174.954 176.600 0.297 0.000 0.893 378 E CA -0.699 55.881 56.400 0.299 0.000 0.761 378 E CB 1.380 31.276 29.700 0.328 0.000 1.133 378 E HN 0.576 nan 8.360 nan 0.000 0.409 379 Y N 1.524 121.845 120.300 0.034 0.000 2.638 379 Y HA 0.620 5.170 4.550 -0.000 0.000 0.335 379 Y C -1.929 173.944 175.900 -0.045 0.000 1.155 379 Y CA -1.454 56.564 58.100 -0.136 0.000 1.046 379 Y CB 0.721 38.945 38.460 -0.394 0.000 1.303 379 Y HN 0.196 nan 8.280 nan 0.000 0.460 380 F N 0.744 120.802 119.950 0.181 0.000 2.480 380 F HA 0.802 5.329 4.527 0.000 0.000 0.329 380 F C 0.192 176.060 175.800 0.113 0.000 1.091 380 F CA -0.902 57.152 58.000 0.090 0.000 0.972 380 F CB 2.184 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 0.874 115.584 114.554 0.261 0.000 2.885 381 T HA 0.396 4.746 4.350 0.000 0.000 0.322 381 T C -1.041 173.717 174.700 0.097 0.000 1.387 381 T CA -0.521 61.683 62.100 0.173 0.000 1.041 381 T CB 1.072 70.001 68.868 0.102 0.000 1.287 381 T HN 0.470 nan 8.240 nan 0.000 0.491 382 S N 2.292 118.051 115.700 0.097 0.000 2.549 382 S HA 0.187 4.657 4.470 0.000 0.000 0.279 382 S C 1.469 176.096 174.600 0.045 0.000 1.321 382 S CA -0.454 57.778 58.200 0.053 0.000 1.054 382 S CB 0.951 64.186 63.200 0.059 0.000 0.899 382 S HN 0.714 nan 8.310 nan 0.000 0.497 383 R N 1.977 122.488 120.500 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 -0.445 29.863 30.300 0.012 0.000 0.865 383 R HN 0.829 nan 8.270 nan 0.000 0.447 384 T N 0.000 114.575 114.554 0.035 0.000 3.816 384 T HA 0.000 4.350 4.350 0.000 0.000 0.228 384 T CA 0.000 62.123 62.100 0.037 0.000 1.349 384 T CB 0.000 68.885 68.868 0.029 0.000 0.612 384 T HN 0.000 nan 8.240 nan 0.000 0.658