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 3dpc_1_B DATA FIRST_RESID 2 DATA SEQUENCE PEMPVLENRA AQGDITAPGG ARRLTGDQTA ALRDSLSDKP AKNIILLIGD DATA SEQUENCE GMGDSEITAA RNYAEGAGGF FKGIDALPLT GQYTHYALNK KTGKPDYVTD DATA SEQUENCE LAASATAWST GVKTYNGALG VDIHEKDHPT ILEMAKAAGL ATGNVSTAEL DATA SEQUENCE QDATPAALVA HVTSRKcYGP SATSEKcPGN ALEKGGKGSI TEQLLNARAD DATA SEQUENCE VTLGGGAKTF AETATAGEWQ GKTLREQAQA RGYQLVSDAA SLNSVTEANQ DATA SEQUENCE QKPLLGLFAD GNMPVRWLGP KATYHGNIDK PAVTcTPNPQ RNDSVPTLAQ DATA SEQUENCE MTDKAIELLS KNEKGFFLQV EGASIDKQDH AANPcGQIGE TVDLDEAVQR DATA SEQUENCE ALEFAKKEGN TLVIVTADHA HASQIVAPDT KAPGLTQALN TKDGAVMVMS DATA SEQUENCE YGNSEEDSQE HTGSQLRIAA YGPHAANVVG LTDQTDLFYT MKAALGLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.291 177.300 -0.016 0.000 1.155 2 P CA 0.000 63.092 63.100 -0.014 0.000 0.800 2 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 3 E N 1.423 121.619 120.200 -0.006 0.000 2.534 3 E HA 0.089 4.409 4.350 -0.050 0.000 0.264 3 E C -0.222 176.387 176.600 0.015 0.000 0.981 3 E CA 0.342 56.743 56.400 0.003 0.000 0.948 3 E CB 0.211 29.920 29.700 0.015 0.000 0.934 3 E HN 0.189 nan 8.360 nan 0.000 0.459 4 M N 6.921 126.528 119.600 0.012 0.000 2.146 4 M HA 0.251 4.702 4.480 -0.050 0.000 0.352 4 M C -1.911 174.511 176.300 0.203 0.000 1.343 4 M CA -1.644 53.669 55.300 0.021 0.000 1.115 4 M CB 0.891 33.383 32.600 -0.181 0.000 1.657 4 M HN 0.391 nan 8.290 nan 0.000 0.471 5 P HA 0.365 nan 4.420 nan 0.000 0.281 5 P C -1.289 176.170 177.300 0.265 0.000 1.264 5 P CA -0.561 62.653 63.100 0.191 0.000 0.824 5 P CB 1.738 33.498 31.700 0.099 0.000 1.092 6 V N 2.179 122.162 119.914 0.114 0.000 2.482 6 V HA 0.306 4.396 4.120 -0.050 0.000 0.295 6 V C -0.218 175.925 176.094 0.081 0.000 1.026 6 V CA -1.093 61.236 62.300 0.048 0.000 0.856 6 V CB 0.704 32.393 31.823 -0.224 0.000 1.001 6 V HN 0.361 nan 8.190 nan 0.000 0.424 7 L N 3.913 125.215 121.223 0.131 0.000 2.822 7 L HA -0.075 4.236 4.340 -0.050 0.000 0.288 7 L C 1.581 178.570 176.870 0.198 0.000 1.182 7 L CA 0.502 55.431 54.840 0.148 0.000 0.936 7 L CB -0.190 41.994 42.059 0.208 0.000 1.269 7 L HN 0.850 nan 8.230 nan 0.000 0.476 8 E N 2.745 122.991 120.200 0.078 0.000 2.076 8 E HA -0.086 4.234 4.350 -0.050 0.000 0.190 8 E C 0.392 177.025 176.600 0.056 0.000 0.979 8 E CA 0.955 57.407 56.400 0.087 0.000 0.807 8 E CB 0.286 30.001 29.700 0.024 0.000 0.761 8 E HN 0.692 nan 8.360 nan 0.000 0.454 9 N N -0.638 117.893 118.700 -0.283 0.000 2.578 9 N HA 0.169 4.879 4.740 -0.050 0.000 0.282 9 N C -1.515 173.438 175.510 -0.929 0.000 1.119 9 N CA -0.351 52.273 53.050 -0.709 0.000 0.948 9 N CB 0.811 39.133 38.487 -0.274 0.000 1.546 9 N HN -0.132 nan 8.380 nan 0.000 0.525 10 R N 2.166 121.623 120.500 -1.737 0.000 2.834 10 R HA 0.468 4.778 4.340 -0.050 0.000 0.362 10 R C -0.556 175.482 176.300 -0.436 0.000 1.147 10 R CA -0.438 55.175 56.100 -0.811 0.000 1.125 10 R CB 0.896 30.902 30.300 -0.491 0.000 1.361 10 R HN 0.522 nan 8.270 nan 0.000 0.598 11 A N 0.643 123.259 122.820 -0.341 0.000 2.264 11 A HA 0.707 4.997 4.320 -0.050 0.000 0.304 11 A C 0.232 177.766 177.584 -0.083 0.000 1.100 11 A CA -0.478 51.506 52.037 -0.088 0.000 0.839 11 A CB 0.632 19.613 19.000 -0.031 0.000 1.121 11 A HN 0.410 nan 8.150 nan 0.000 0.496 12 A N 0.242 123.038 122.820 -0.041 0.000 2.561 12 A HA 0.207 4.498 4.320 -0.050 0.000 0.251 12 A C 0.887 178.443 177.584 -0.047 0.000 1.062 12 A CA 0.281 52.295 52.037 -0.038 0.000 0.761 12 A CB -0.126 18.859 19.000 -0.025 0.000 0.986 12 A HN 0.854 nan 8.150 nan 0.000 0.510 13 Q N 1.742 121.511 119.800 -0.052 0.000 2.364 13 Q HA 0.155 4.465 4.340 -0.050 0.000 0.207 13 Q C 1.049 177.026 176.000 -0.037 0.000 0.970 13 Q CA 1.825 57.597 55.803 -0.052 0.000 0.888 13 Q CB 0.089 28.795 28.738 -0.054 0.000 0.951 13 Q HN 0.985 nan 8.270 nan 0.000 0.469 14 G N -1.536 107.246 108.800 -0.030 0.000 3.111 14 G HA2 0.097 4.028 3.960 -0.050 0.000 0.158 14 G HA3 0.097 4.028 3.960 -0.050 0.000 0.158 14 G C -1.441 173.447 174.900 -0.021 0.000 1.161 14 G CA -0.374 44.711 45.100 -0.024 0.000 1.025 14 G HN 0.047 nan 8.290 nan 0.000 0.619 15 D N 1.583 121.972 120.400 -0.018 0.000 2.336 15 D HA 0.138 4.748 4.640 -0.050 0.000 0.249 15 D C 1.943 178.234 176.300 -0.015 0.000 1.213 15 D CA -0.568 53.422 54.000 -0.016 0.000 0.870 15 D CB 0.719 41.511 40.800 -0.014 0.000 1.076 15 D HN 0.409 nan 8.370 nan 0.000 0.483 16 I N 0.952 121.513 120.570 -0.016 0.000 3.010 16 I HA -0.120 4.020 4.170 -0.050 0.000 0.271 16 I C 1.024 177.133 176.117 -0.012 0.000 1.293 16 I CA 0.609 61.901 61.300 -0.014 0.000 1.452 16 I CB -0.196 37.795 38.000 -0.014 0.000 1.082 16 I HN 0.103 nan 8.210 nan 0.000 0.484 17 T N 0.872 115.419 114.554 -0.012 0.000 3.057 17 T HA 0.401 4.721 4.350 -0.050 0.000 0.254 17 T C 0.881 175.576 174.700 -0.009 0.000 1.094 17 T CA 0.550 62.644 62.100 -0.010 0.000 1.088 17 T CB 0.011 68.873 68.868 -0.010 0.000 0.934 17 T HN 0.534 nan 8.240 nan 0.000 0.497 18 A N 1.998 124.812 122.820 -0.010 0.000 2.306 18 A HA 0.700 4.990 4.320 -0.050 0.000 0.330 18 A C -2.656 174.923 177.584 -0.010 0.000 1.146 18 A CA -1.963 50.069 52.037 -0.010 0.000 0.827 18 A CB 0.413 19.407 19.000 -0.010 0.000 1.178 18 A HN 0.053 nan 8.150 nan 0.000 0.490 19 P HA 0.203 nan 4.420 nan 0.000 0.264 19 P C 1.066 178.359 177.300 -0.010 0.000 1.183 19 P CA 2.049 65.144 63.100 -0.009 0.000 0.763 19 P CB 0.483 32.178 31.700 -0.008 0.000 0.807 20 G N 2.709 111.503 108.800 -0.011 0.000 2.196 20 G HA2 -0.327 3.603 3.960 -0.050 0.000 0.268 20 G HA3 -0.327 3.603 3.960 -0.050 0.000 0.268 20 G C 1.296 176.186 174.900 -0.016 0.000 0.975 20 G CA 0.566 45.658 45.100 -0.013 0.000 0.648 20 G HN 0.755 nan 8.290 nan 0.000 0.538 21 G N 0.183 108.974 108.800 -0.015 0.000 2.422 21 G HA2 0.262 4.192 3.960 -0.050 0.000 0.218 21 G HA3 0.262 4.192 3.960 -0.050 0.000 0.218 21 G C 1.660 176.548 174.900 -0.019 0.000 1.140 21 G CA 1.830 46.920 45.100 -0.017 0.000 0.775 21 G HN 1.566 nan 8.290 nan 0.000 0.545 22 A N 0.036 122.846 122.820 -0.017 0.000 2.275 22 A HA 0.383 4.673 4.320 -0.050 0.000 0.212 22 A C 1.269 178.841 177.584 -0.020 0.000 1.201 22 A CA -0.434 51.593 52.037 -0.017 0.000 0.843 22 A CB -0.038 18.955 19.000 -0.012 0.000 0.873 22 A HN 0.334 nan 8.150 nan 0.000 0.492 23 R N -0.160 120.327 120.500 -0.022 0.000 2.640 23 R HA 0.172 4.482 4.340 -0.050 0.000 0.270 23 R C 0.585 176.861 176.300 -0.040 0.000 1.024 23 R CA 0.232 56.317 56.100 -0.026 0.000 1.085 23 R CB 0.353 30.637 30.300 -0.026 0.000 0.963 23 R HN 0.349 nan 8.270 nan 0.000 0.426 24 R N 1.577 122.052 120.500 -0.043 0.000 2.335 24 R HA 0.203 4.513 4.340 -0.050 0.000 0.210 24 R C -0.026 176.223 176.300 -0.085 0.000 0.892 24 R CA 0.150 56.207 56.100 -0.072 0.000 1.048 24 R CB 0.396 30.663 30.300 -0.055 0.000 1.067 24 R HN 0.374 nan 8.270 nan 0.000 0.524 25 L N 1.099 122.289 121.223 -0.055 0.000 2.296 25 L HA 0.276 4.587 4.340 -0.050 0.000 0.286 25 L C 1.107 177.950 176.870 -0.045 0.000 1.023 25 L CA -0.405 54.406 54.840 -0.050 0.000 0.812 25 L CB 1.940 43.982 42.059 -0.029 0.000 1.223 25 L HN 0.061 nan 8.230 nan 0.000 0.421 26 T N -1.802 112.723 114.554 -0.049 0.000 3.107 26 T HA 0.420 4.741 4.350 -0.050 0.000 0.249 26 T C 0.608 175.291 174.700 -0.028 0.000 1.096 26 T CA 0.190 62.266 62.100 -0.040 0.000 1.012 26 T CB 0.333 69.174 68.868 -0.045 0.000 0.977 26 T HN 0.780 nan 8.240 nan 0.000 0.527 27 G N 0.174 108.959 108.800 -0.025 0.000 2.349 27 G HA2 0.386 4.317 3.960 -0.050 0.000 0.294 27 G HA3 0.386 4.317 3.960 -0.050 0.000 0.294 27 G C -2.016 172.877 174.900 -0.013 0.000 1.380 27 G CA -0.922 44.167 45.100 -0.017 0.000 0.811 27 G HN 0.175 nan 8.290 nan 0.000 0.519 28 D N -0.624 119.770 120.400 -0.009 0.000 2.478 28 D HA 0.251 4.861 4.640 -0.050 0.000 0.234 28 D C 1.157 177.455 176.300 -0.004 0.000 1.154 28 D CA 0.478 54.474 54.000 -0.005 0.000 0.874 28 D CB 0.815 41.612 40.800 -0.004 0.000 1.198 28 D HN 0.227 nan 8.370 nan 0.000 0.455 29 Q N 1.596 121.396 119.800 -0.000 0.000 2.246 29 Q HA 0.028 4.339 4.340 -0.050 0.000 0.222 29 Q C 1.685 177.689 176.000 0.006 0.000 0.851 29 Q CA 0.141 55.947 55.803 0.004 0.000 0.945 29 Q CB 0.365 29.108 28.738 0.008 0.000 1.122 29 Q HN 0.557 nan 8.270 nan 0.000 0.508 30 T N 1.839 116.395 114.554 0.004 0.000 2.597 30 T HA -0.256 4.064 4.350 -0.050 0.000 0.267 30 T C 1.897 176.598 174.700 0.002 0.000 1.053 30 T CA 2.140 64.242 62.100 0.003 0.000 1.165 30 T CB -0.254 68.615 68.868 0.001 0.000 0.863 30 T HN 0.437 nan 8.240 nan 0.000 0.427 31 A N 1.560 124.381 122.820 0.001 0.000 1.892 31 A HA 0.018 4.309 4.320 -0.050 0.000 0.218 31 A C 2.695 180.281 177.584 0.003 0.000 1.188 31 A CA 2.290 54.328 52.037 0.000 0.000 0.631 31 A CB -1.296 17.703 19.000 -0.000 0.000 0.822 31 A HN 0.571 nan 8.150 nan 0.000 0.447 32 A N -0.876 121.949 122.820 0.007 0.000 1.883 32 A HA -0.061 4.229 4.320 -0.050 0.000 0.217 32 A C 2.050 179.644 177.584 0.016 0.000 1.186 32 A CA 1.833 53.879 52.037 0.015 0.000 0.624 32 A CB -0.580 18.432 19.000 0.020 0.000 0.822 32 A HN 0.422 nan 8.150 nan 0.000 0.444 33 L N -0.532 120.699 121.223 0.013 0.000 2.083 33 L HA -0.107 4.203 4.340 -0.050 0.000 0.209 33 L C 2.613 179.482 176.870 -0.002 0.000 1.083 33 L CA 1.780 56.626 54.840 0.010 0.000 0.752 33 L CB -0.712 41.354 42.059 0.011 0.000 0.899 33 L HN 0.340 nan 8.230 nan 0.000 0.433 34 R N -0.461 120.036 120.500 -0.005 0.000 2.070 34 R HA -0.168 4.143 4.340 -0.050 0.000 0.233 34 R C 1.815 178.103 176.300 -0.021 0.000 1.137 34 R CA 1.588 57.680 56.100 -0.014 0.000 0.945 34 R CB -0.486 29.808 30.300 -0.011 0.000 0.845 34 R HN 0.319 nan 8.270 nan 0.000 0.430 35 D N -0.110 120.281 120.400 -0.014 0.000 2.265 35 D HA -0.093 4.517 4.640 -0.050 0.000 0.208 35 D C 1.421 177.703 176.300 -0.030 0.000 0.977 35 D CA 1.132 55.122 54.000 -0.017 0.000 0.871 35 D CB -0.047 40.752 40.800 -0.001 0.000 0.925 35 D HN 0.090 nan 8.370 nan 0.000 0.485 36 S N -0.523 115.161 115.700 -0.027 0.000 2.528 36 S HA 0.127 4.567 4.470 -0.050 0.000 0.219 36 S C 0.892 175.440 174.600 -0.087 0.000 0.985 36 S CA -0.103 58.066 58.200 -0.050 0.000 0.914 36 S CB 0.469 63.665 63.200 -0.007 0.000 0.776 36 S HN 0.190 nan 8.310 nan 0.000 0.526 37 L N 1.933 123.114 121.223 -0.070 0.000 2.257 37 L HA 0.530 4.840 4.340 -0.050 0.000 0.290 37 L C -0.034 176.774 176.870 -0.104 0.000 1.044 37 L CA -0.316 54.474 54.840 -0.083 0.000 0.810 37 L CB 1.339 43.364 42.059 -0.058 0.000 1.193 37 L HN -0.003 nan 8.230 nan 0.000 0.425 38 S N 0.955 116.569 115.700 -0.143 0.000 2.575 38 S HA 0.330 4.770 4.470 -0.050 0.000 0.278 38 S C -0.341 174.109 174.600 -0.249 0.000 1.139 38 S CA -0.800 57.303 58.200 -0.161 0.000 0.954 38 S CB 1.456 64.564 63.200 -0.153 0.000 1.054 38 S HN 0.720 nan 8.310 nan 0.000 0.483 39 D N 2.231 122.486 120.400 -0.241 0.000 2.388 39 D HA 0.234 4.844 4.640 -0.050 0.000 0.221 39 D C 0.247 176.377 176.300 -0.283 0.000 1.133 39 D CA -0.310 53.473 54.000 -0.362 0.000 0.831 39 D CB 0.120 40.798 40.800 -0.202 0.000 0.962 39 D HN 0.248 nan 8.370 nan 0.000 0.502 40 K N 1.178 121.463 120.400 -0.191 0.000 2.319 40 K HA 0.266 4.556 4.320 -0.050 0.000 0.265 40 K C -2.385 174.209 176.600 -0.010 0.000 1.000 40 K CA -1.749 54.488 56.287 -0.084 0.000 0.943 40 K CB 0.284 32.740 32.500 -0.072 0.000 0.950 40 K HN -0.082 nan 8.250 nan 0.000 0.485 41 P HA 0.049 nan 4.420 nan 0.000 0.269 41 P C -1.557 175.782 177.300 0.066 0.000 1.209 41 P CA -0.034 63.124 63.100 0.096 0.000 0.776 41 P CB 1.004 32.730 31.700 0.043 0.000 0.876 42 A N 3.002 125.863 122.820 0.068 0.000 2.260 42 A HA 0.225 4.516 4.320 -0.050 0.000 0.314 42 A C 1.268 178.831 177.584 -0.034 0.000 1.257 42 A CA -0.431 51.614 52.037 0.014 0.000 0.871 42 A CB 0.187 19.196 19.000 0.015 0.000 1.166 42 A HN 0.580 nan 8.150 nan 0.000 0.522 43 K N 2.047 122.417 120.400 -0.050 0.000 2.116 43 K HA -0.035 4.255 4.320 -0.050 0.000 0.203 43 K C 0.027 176.538 176.600 -0.147 0.000 1.052 43 K CA 1.044 57.292 56.287 -0.065 0.000 0.952 43 K CB -0.016 32.460 32.500 -0.041 0.000 0.729 43 K HN 0.817 nan 8.250 nan 0.000 0.446 44 N N -0.297 118.270 118.700 -0.223 0.000 2.509 44 N HA 0.408 5.118 4.740 -0.050 0.000 0.280 44 N C -1.060 174.277 175.510 -0.288 0.000 1.306 44 N CA -0.544 52.224 53.050 -0.470 0.000 0.782 44 N CB 1.911 39.810 38.487 -0.980 0.000 1.493 44 N HN -0.042 nan 8.380 nan 0.000 0.498 45 I N 1.069 121.444 120.570 -0.324 0.000 2.644 45 I HA 0.412 4.552 4.170 -0.050 0.000 0.291 45 I C -1.029 174.964 176.117 -0.207 0.000 1.180 45 I CA -0.482 60.726 61.300 -0.154 0.000 1.040 45 I CB 2.364 40.361 38.000 -0.006 0.000 1.255 45 I HN 0.270 nan 8.210 nan 0.000 0.422 46 I N 6.619 127.112 120.570 -0.127 0.000 2.439 46 I HA 0.308 4.449 4.170 -0.050 0.000 0.285 46 I C -1.091 174.925 176.117 -0.168 0.000 1.021 46 I CA -0.713 60.506 61.300 -0.135 0.000 1.091 46 I CB 2.122 40.122 38.000 -0.001 0.000 1.242 46 I HN 0.266 nan 8.210 nan 0.000 0.439 47 L N 8.298 129.359 121.223 -0.269 0.000 2.277 47 L HA 0.476 4.786 4.340 -0.050 0.000 0.284 47 L C -1.026 175.719 176.870 -0.208 0.000 1.028 47 L CA -0.293 54.408 54.840 -0.232 0.000 0.835 47 L CB 0.739 42.647 42.059 -0.251 0.000 1.215 47 L HN 0.354 nan 8.230 nan 0.000 0.425 48 L N 6.484 127.602 121.223 -0.175 0.000 2.264 48 L HA 0.475 4.785 4.340 -0.050 0.000 0.289 48 L C -0.246 176.517 176.870 -0.179 0.000 1.044 48 L CA -0.294 54.454 54.840 -0.152 0.000 0.807 48 L CB 1.286 43.270 42.059 -0.125 0.000 1.192 48 L HN 0.467 nan 8.230 nan 0.000 0.425 49 I N 2.510 122.983 120.570 -0.161 0.000 2.433 49 I HA 0.486 4.626 4.170 -0.050 0.000 0.292 49 I C 0.593 176.663 176.117 -0.079 0.000 1.001 49 I CA -0.408 60.798 61.300 -0.156 0.000 1.119 49 I CB 1.870 39.772 38.000 -0.162 0.000 1.289 49 I HN 0.590 nan 8.210 nan 0.000 0.438 50 G N 4.283 113.041 108.800 -0.070 0.000 2.660 50 G HA2 0.232 4.162 3.960 -0.050 0.000 0.305 50 G HA3 0.232 4.162 3.960 -0.050 0.000 0.305 50 G C -0.475 174.417 174.900 -0.015 0.000 1.329 50 G CA -0.351 44.715 45.100 -0.057 0.000 1.000 50 G HN 0.551 nan 8.290 nan 0.000 0.514 51 D N 2.082 122.507 120.400 0.041 0.000 2.581 51 D HA 0.240 4.850 4.640 -0.050 0.000 0.238 51 D C 1.680 178.037 176.300 0.094 0.000 1.145 51 D CA 1.698 55.769 54.000 0.117 0.000 0.866 51 D CB 0.538 41.446 40.800 0.179 0.000 1.151 51 D HN 0.919 nan 8.370 nan 0.000 0.500 52 G N 4.185 112.905 108.800 -0.133 0.000 2.186 52 G HA2 -0.355 3.575 3.960 -0.050 0.000 0.266 52 G HA3 -0.355 3.575 3.960 -0.050 0.000 0.266 52 G C 0.843 175.592 174.900 -0.251 0.000 0.982 52 G CA 0.575 45.269 45.100 -0.677 0.000 0.670 52 G HN 0.615 nan 8.290 nan 0.000 0.533 53 M N 1.955 121.473 119.600 -0.136 0.000 3.593 53 M HA 0.396 4.847 4.480 -0.050 0.000 0.204 53 M C 1.115 177.350 176.300 -0.109 0.000 1.569 53 M CA 0.596 55.840 55.300 -0.092 0.000 1.694 53 M CB -0.872 31.675 32.600 -0.087 0.000 1.149 53 M HN 0.263 nan 8.290 nan 0.000 0.552 54 G N 0.962 109.685 108.800 -0.129 0.000 2.543 54 G HA2 0.116 4.046 3.960 -0.050 0.000 0.290 54 G HA3 0.116 4.046 3.960 -0.050 0.000 0.290 54 G C 0.322 175.194 174.900 -0.047 0.000 1.310 54 G CA -0.478 44.560 45.100 -0.105 0.000 1.025 54 G HN 0.592 nan 8.290 nan 0.000 0.502 55 D N -0.421 119.962 120.400 -0.028 0.000 2.133 55 D HA -0.222 4.388 4.640 -0.050 0.000 0.192 55 D C 2.511 178.817 176.300 0.010 0.000 1.001 55 D CA 1.920 55.921 54.000 0.002 0.000 0.844 55 D CB -0.165 40.639 40.800 0.006 0.000 0.944 55 D HN 0.308 nan 8.370 nan 0.000 0.447 56 S N 0.163 115.861 115.700 -0.003 0.000 2.370 56 S HA -0.207 4.233 4.470 -0.050 0.000 0.226 56 S C 1.832 176.439 174.600 0.010 0.000 1.033 56 S CA 1.416 59.615 58.200 -0.000 0.000 1.011 56 S CB 0.020 63.211 63.200 -0.015 0.000 0.852 56 S HN 0.041 nan 8.310 nan 0.000 0.457 57 E N 0.929 121.133 120.200 0.007 0.000 2.072 57 E HA 0.010 4.331 4.350 -0.050 0.000 0.191 57 E C 1.894 178.521 176.600 0.045 0.000 0.985 57 E CA 1.305 57.716 56.400 0.019 0.000 0.801 57 E CB -0.323 29.380 29.700 0.005 0.000 0.750 57 E HN 0.642 nan 8.360 nan 0.000 0.452 58 I N 0.057 120.655 120.570 0.046 0.000 2.179 58 I HA -0.276 3.864 4.170 -0.050 0.000 0.242 58 I C 2.127 178.356 176.117 0.187 0.000 1.088 58 I CA 1.394 62.759 61.300 0.109 0.000 1.357 58 I CB -0.484 37.564 38.000 0.081 0.000 1.051 58 I HN 0.104 nan 8.210 nan 0.000 0.409 59 T N 0.866 115.488 114.554 0.115 0.000 2.684 59 T HA -0.187 4.133 4.350 -0.050 0.000 0.267 59 T C 2.083 176.846 174.700 0.105 0.000 1.036 59 T CA 1.558 63.717 62.100 0.098 0.000 1.148 59 T CB -0.375 68.527 68.868 0.057 0.000 0.863 59 T HN 0.484 nan 8.240 nan 0.000 0.436 60 A N 1.461 124.339 122.820 0.096 0.000 1.877 60 A HA 0.132 4.422 4.320 -0.050 0.000 0.216 60 A C 2.647 180.339 177.584 0.181 0.000 1.186 60 A CA 1.902 54.003 52.037 0.107 0.000 0.620 60 A CB -1.129 17.910 19.000 0.064 0.000 0.822 60 A HN 0.516 nan 8.150 nan 0.000 0.443 61 A N -0.627 122.323 122.820 0.217 0.000 1.930 61 A HA -0.127 4.163 4.320 -0.050 0.000 0.217 61 A C 2.250 180.047 177.584 0.356 0.000 1.175 61 A CA 1.631 53.866 52.037 0.331 0.000 0.627 61 A CB -0.455 18.743 19.000 0.330 0.000 0.815 61 A HN 0.555 nan 8.150 nan 0.000 0.443 62 R N -0.224 120.411 120.500 0.225 0.000 2.066 62 R HA -0.137 4.174 4.340 -0.050 0.000 0.232 62 R C 1.758 178.031 176.300 -0.044 0.000 1.131 62 R CA 1.599 57.612 56.100 -0.145 0.000 0.955 62 R CB -0.291 29.931 30.300 -0.131 0.000 0.851 62 R HN 0.514 nan 8.270 nan 0.000 0.432 63 N N -0.004 118.728 118.700 0.053 0.000 2.069 63 N HA -0.226 4.484 4.740 -0.050 0.000 0.191 63 N C 1.493 177.046 175.510 0.072 0.000 1.031 63 N CA 1.427 54.507 53.050 0.049 0.000 0.852 63 N CB -0.645 37.884 38.487 0.071 0.000 1.018 63 N HN 0.305 nan 8.380 nan 0.000 0.423 64 Y N 1.089 121.422 120.300 0.055 0.000 2.114 64 Y HA 0.009 4.528 4.550 -0.052 0.000 0.284 64 Y C 2.312 178.264 175.900 0.086 0.000 1.119 64 Y CA 1.954 60.101 58.100 0.078 0.000 1.108 64 Y CB -0.543 38.002 38.460 0.140 0.000 0.995 64 Y HN 0.059 nan 8.280 nan 0.000 0.491 65 A N -0.501 122.545 122.820 0.375 0.000 1.970 65 A HA -0.026 4.264 4.320 -0.050 0.000 0.216 65 A C 1.774 179.384 177.584 0.042 0.000 1.170 65 A CA 1.649 53.863 52.037 0.294 0.000 0.645 65 A CB -0.230 19.089 19.000 0.533 0.000 0.816 65 A HN 0.534 nan 8.150 nan 0.000 0.447 66 E N -1.456 118.697 120.200 -0.079 0.000 2.514 66 E HA 0.331 4.651 4.350 -0.050 0.000 0.215 66 E C 0.739 177.274 176.600 -0.107 0.000 0.946 66 E CA 0.722 57.033 56.400 -0.148 0.000 1.038 66 E CB 0.525 30.018 29.700 -0.344 0.000 1.069 66 E HN 0.717 nan 8.360 nan 0.000 0.503 67 G N 1.010 109.756 108.800 -0.090 0.000 2.675 67 G HA2 -0.101 3.829 3.960 -0.050 0.000 0.686 67 G HA3 -0.101 3.829 3.960 -0.050 0.000 0.686 67 G C 0.776 175.644 174.900 -0.052 0.000 1.215 67 G CA -0.124 44.936 45.100 -0.067 0.000 0.777 67 G HN 0.187 nan 8.290 nan 0.000 0.638 68 A N 0.300 123.101 122.820 -0.030 0.000 1.948 68 A HA 0.223 4.513 4.320 -0.050 0.000 0.220 68 A C 2.588 180.162 177.584 -0.016 0.000 1.177 68 A CA 2.695 54.723 52.037 -0.016 0.000 0.636 68 A CB -0.520 18.476 19.000 -0.007 0.000 0.815 68 A HN 2.406 nan 8.150 nan 0.000 0.449 69 G N -0.932 107.855 108.800 -0.020 0.000 3.233 69 G HA2 0.421 4.351 3.960 -0.050 0.000 0.227 69 G HA3 0.421 4.351 3.960 -0.050 0.000 0.227 69 G C 0.716 175.611 174.900 -0.009 0.000 1.175 69 G CA 0.559 45.651 45.100 -0.013 0.000 0.781 69 G HN 0.726 nan 8.290 nan 0.000 0.542 70 G N -0.304 108.479 108.800 -0.029 0.000 2.525 70 G HA2 0.432 4.363 3.960 -0.050 0.000 0.276 70 G HA3 0.432 4.363 3.960 -0.050 0.000 0.276 70 G C -1.007 173.926 174.900 0.055 0.000 1.388 70 G CA -0.522 44.558 45.100 -0.034 0.000 1.050 70 G HN 0.311 nan 8.290 nan 0.000 0.520 71 F N -1.275 118.549 119.950 -0.209 0.000 2.670 71 F HA 0.495 5.001 4.527 -0.036 0.000 0.332 71 F C -1.793 173.925 175.800 -0.136 0.000 1.179 71 F CA -1.739 56.172 58.000 -0.147 0.000 1.076 71 F CB 1.158 40.125 39.000 -0.055 0.000 1.322 71 F HN 0.257 nan 8.300 nan 0.000 0.515 72 F N 6.459 126.037 119.950 -0.619 0.000 2.413 72 F HA 0.341 4.848 4.527 -0.032 0.000 0.359 72 F C 1.288 176.490 175.800 -0.996 0.000 1.122 72 F CA -0.658 56.997 58.000 -0.574 0.000 1.160 72 F CB 0.933 39.733 39.000 -0.334 0.000 1.146 72 F HN 0.339 nan 8.300 nan 0.000 0.514 73 K N 1.999 122.128 120.400 -0.451 0.000 2.574 73 K HA 0.017 4.307 4.320 -0.050 0.000 0.193 73 K C 1.518 177.993 176.600 -0.208 0.000 1.035 73 K CA 0.627 56.712 56.287 -0.336 0.000 0.982 73 K CB -0.493 31.980 32.500 -0.046 0.000 0.795 73 K HN 0.793 nan 8.250 nan 0.000 0.491 74 G N 0.571 109.250 108.800 -0.200 0.000 2.531 74 G HA2 0.065 3.995 3.960 -0.050 0.000 0.210 74 G HA3 0.065 3.995 3.960 -0.050 0.000 0.210 74 G C 1.472 176.275 174.900 -0.161 0.000 1.547 74 G CA -0.335 44.670 45.100 -0.159 0.000 0.740 74 G HN 0.087 nan 8.290 nan 0.000 0.611 75 I N 1.755 122.207 120.570 -0.196 0.000 2.208 75 I HA -0.141 3.999 4.170 -0.050 0.000 0.245 75 I C 1.485 177.566 176.117 -0.059 0.000 1.097 75 I CA 1.385 62.587 61.300 -0.163 0.000 1.363 75 I CB -0.023 37.798 38.000 -0.300 0.000 1.051 75 I HN 0.119 nan 8.210 nan 0.000 0.413 76 D N 0.659 121.027 120.400 -0.054 0.000 2.340 76 D HA 0.097 4.707 4.640 -0.050 0.000 0.220 76 D C 1.848 178.215 176.300 0.110 0.000 1.039 76 D CA 0.554 54.580 54.000 0.043 0.000 0.866 76 D CB 0.351 41.209 40.800 0.096 0.000 0.913 76 D HN 0.306 nan 8.370 nan 0.000 0.523 77 A N 0.260 123.074 122.820 -0.010 0.000 2.169 77 A HA 0.082 4.372 4.320 -0.050 0.000 0.212 77 A C 1.006 178.655 177.584 0.108 0.000 1.153 77 A CA 0.024 52.131 52.037 0.117 0.000 0.756 77 A CB -0.151 18.856 19.000 0.011 0.000 0.813 77 A HN 0.104 nan 8.150 nan 0.000 0.471 78 L N 1.048 122.319 121.223 0.080 0.000 2.367 78 L HA 0.194 4.504 4.340 -0.050 0.000 0.275 78 L C -0.811 176.139 176.870 0.132 0.000 1.129 78 L CA -1.174 53.733 54.840 0.111 0.000 0.839 78 L CB 0.639 42.754 42.059 0.093 0.000 1.133 78 L HN 0.140 nan 8.230 nan 0.000 0.453 79 P HA -0.077 nan 4.420 nan 0.000 0.215 79 P C 0.208 177.563 177.300 0.091 0.000 1.157 79 P CA 0.820 63.993 63.100 0.122 0.000 0.856 79 P CB 0.426 32.205 31.700 0.131 0.000 0.786 80 L N 1.485 122.760 121.223 0.087 0.000 2.290 80 L HA 0.316 4.626 4.340 -0.050 0.000 0.284 80 L C 0.828 177.739 176.870 0.068 0.000 1.078 80 L CA 0.302 55.180 54.840 0.063 0.000 0.815 80 L CB 0.285 42.370 42.059 0.045 0.000 1.162 80 L HN 0.124 nan 8.230 nan 0.000 0.435 81 T N -0.124 114.468 114.554 0.064 0.000 2.896 81 T HA 0.956 5.277 4.350 -0.050 0.000 0.297 81 T C -0.139 174.604 174.700 0.072 0.000 1.108 81 T CA -0.617 61.524 62.100 0.069 0.000 1.004 81 T CB 2.579 71.488 68.868 0.068 0.000 1.159 81 T HN 0.798 nan 8.240 nan 0.000 0.499 82 G N 0.195 109.047 108.800 0.087 0.000 2.606 82 G HA2 0.582 4.512 3.960 -0.050 0.000 0.300 82 G HA3 0.582 4.512 3.960 -0.050 0.000 0.300 82 G C -2.308 172.664 174.900 0.121 0.000 1.360 82 G CA -0.958 44.201 45.100 0.098 0.000 0.783 82 G HN 0.736 nan 8.290 nan 0.000 0.484 83 Q N -0.573 119.303 119.800 0.127 0.000 2.337 83 Q HA 0.609 4.919 4.340 -0.050 0.000 0.270 83 Q C -1.323 174.790 176.000 0.188 0.000 1.043 83 Q CA -0.715 55.158 55.803 0.117 0.000 0.794 83 Q CB 2.266 31.041 28.738 0.062 0.000 1.281 83 Q HN 0.748 nan 8.270 nan 0.000 0.446 84 Y N -1.622 118.745 120.300 0.112 0.000 2.524 84 Y HA 0.856 5.374 4.550 -0.053 0.000 0.344 84 Y C -0.334 175.670 175.900 0.174 0.000 1.012 84 Y CA -1.255 56.925 58.100 0.133 0.000 1.068 84 Y CB 1.258 39.798 38.460 0.133 0.000 1.249 84 Y HN 0.537 nan 8.280 nan 0.000 0.468 85 T N -0.526 114.207 114.554 0.298 0.000 2.882 85 T HA 0.358 4.678 4.350 -0.050 0.000 0.287 85 T C -0.445 174.413 174.700 0.264 0.000 0.992 85 T CA -0.267 61.939 62.100 0.176 0.000 1.076 85 T CB 0.597 69.621 68.868 0.260 0.000 0.961 85 T HN 1.009 nan 8.240 nan 0.000 0.490 86 H N -0.560 118.613 119.070 0.172 0.000 2.649 86 H HA 0.314 4.841 4.556 -0.048 0.000 0.258 86 H C -0.236 175.129 175.328 0.061 0.000 1.165 86 H CA -1.192 54.944 56.048 0.147 0.000 1.006 86 H CB -1.086 28.818 29.762 0.236 0.000 1.743 86 H HN 0.727 nan 8.280 nan 0.000 0.609 87 Y N 0.651 120.959 120.300 0.014 0.000 2.683 87 Y HA 0.495 5.017 4.550 -0.048 0.000 0.340 87 Y C 0.361 176.277 175.900 0.028 0.000 1.245 87 Y CA -0.733 57.376 58.100 0.016 0.000 1.485 87 Y CB 0.403 38.855 38.460 -0.013 0.000 1.328 87 Y HN 0.313 nan 8.280 nan 0.000 0.603 88 A N 4.334 127.236 122.820 0.137 0.000 2.378 88 A HA 0.817 5.107 4.320 -0.050 0.000 0.293 88 A C -0.889 176.750 177.584 0.090 0.000 1.250 88 A CA -1.136 50.931 52.037 0.050 0.000 0.915 88 A CB 0.599 19.615 19.000 0.026 0.000 1.402 88 A HN 0.836 nan 8.150 nan 0.000 0.502 89 L N 0.580 121.830 121.223 0.045 0.000 2.354 89 L HA 0.366 4.676 4.340 -0.050 0.000 0.269 89 L C 0.079 176.964 176.870 0.025 0.000 1.005 89 L CA -0.848 54.012 54.840 0.033 0.000 0.819 89 L CB 1.666 43.744 42.059 0.031 0.000 1.311 89 L HN 0.807 nan 8.230 nan 0.000 0.423 90 N N 2.084 120.776 118.700 -0.014 0.000 2.497 90 N HA 0.003 4.714 4.740 -0.050 0.000 0.271 90 N C 0.512 176.008 175.510 -0.024 0.000 1.142 90 N CA 0.107 53.147 53.050 -0.017 0.000 0.965 90 N CB 1.457 39.922 38.487 -0.036 0.000 1.077 90 N HN 0.657 nan 8.380 nan 0.000 0.462 91 K N 3.593 123.963 120.400 -0.051 0.000 2.097 91 K HA -0.101 4.189 4.320 -0.050 0.000 0.205 91 K C 1.339 177.861 176.600 -0.129 0.000 1.050 91 K CA 1.229 57.426 56.287 -0.150 0.000 0.938 91 K CB 0.246 32.503 32.500 -0.404 0.000 0.718 91 K HN 0.527 nan 8.250 nan 0.000 0.442 92 K N -0.587 119.757 120.400 -0.092 0.000 2.044 92 K HA -0.064 4.227 4.320 -0.050 0.000 0.204 92 K C 2.182 178.764 176.600 -0.031 0.000 1.049 92 K CA 1.800 58.051 56.287 -0.060 0.000 0.945 92 K CB -0.018 32.453 32.500 -0.049 0.000 0.724 92 K HN 0.318 nan 8.250 nan 0.000 0.440 93 T N -3.130 111.407 114.554 -0.027 0.000 3.035 93 T HA 0.134 4.455 4.350 -0.050 0.000 0.259 93 T C 1.495 176.190 174.700 -0.009 0.000 1.078 93 T CA 0.677 62.769 62.100 -0.013 0.000 1.132 93 T CB 0.312 69.171 68.868 -0.015 0.000 0.900 93 T HN 0.350 nan 8.240 nan 0.000 0.480 94 G N 1.517 110.305 108.800 -0.019 0.000 2.143 94 G HA2 -0.223 3.707 3.960 -0.050 0.000 0.249 94 G HA3 -0.223 3.707 3.960 -0.050 0.000 0.249 94 G C -0.047 174.846 174.900 -0.010 0.000 0.981 94 G CA 0.205 45.297 45.100 -0.013 0.000 0.665 94 G HN 0.683 nan 8.290 nan 0.000 0.528 95 K N 0.487 120.870 120.400 -0.030 0.000 2.087 95 K HA 0.484 4.774 4.320 -0.050 0.000 0.255 95 K C -2.421 174.113 176.600 -0.109 0.000 0.988 95 K CA -2.026 54.225 56.287 -0.059 0.000 0.915 95 K CB 0.963 33.427 32.500 -0.059 0.000 1.043 95 K HN -0.021 nan 8.250 nan 0.000 0.457 96 P HA -0.051 nan 4.420 nan 0.000 0.269 96 P C -1.056 175.926 177.300 -0.530 0.000 1.209 96 P CA 0.229 63.119 63.100 -0.350 0.000 0.776 96 P CB 0.427 31.731 31.700 -0.660 0.000 0.876 97 D N 1.675 121.862 120.400 -0.355 0.000 2.375 97 D HA 0.118 4.728 4.640 -0.050 0.000 0.259 97 D C -0.400 175.842 176.300 -0.097 0.000 1.235 97 D CA -0.536 53.312 54.000 -0.252 0.000 0.924 97 D CB -0.069 40.689 40.800 -0.070 0.000 1.143 97 D HN 0.226 nan 8.370 nan 0.000 0.529 98 Y N 1.420 121.760 120.300 0.067 0.000 2.619 98 Y HA 0.141 4.661 4.550 -0.051 0.000 0.308 98 Y C 0.708 176.667 175.900 0.098 0.000 1.192 98 Y CA 0.055 58.197 58.100 0.071 0.000 1.319 98 Y CB 0.366 38.835 38.460 0.015 0.000 1.030 98 Y HN 0.149 nan 8.280 nan 0.000 0.517 99 V N 0.210 120.250 119.914 0.211 0.000 2.325 99 V HA 0.160 4.251 4.120 -0.050 0.000 0.280 99 V C 0.308 176.496 176.094 0.156 0.000 1.016 99 V CA -0.871 61.555 62.300 0.211 0.000 0.818 99 V CB 1.248 33.180 31.823 0.182 0.000 1.019 99 V HN 0.097 nan 8.190 nan 0.000 0.434 100 T N 3.405 118.091 114.554 0.221 0.000 2.788 100 T HA 0.279 4.599 4.350 -0.050 0.000 0.287 100 T C -0.242 174.407 174.700 -0.084 0.000 1.007 100 T CA -0.313 61.856 62.100 0.114 0.000 1.005 100 T CB 0.881 69.873 68.868 0.206 0.000 1.012 100 T HN 0.915 nan 8.240 nan 0.000 0.530 101 D N 1.726 122.019 120.400 -0.178 0.000 2.449 101 D HA 0.184 4.794 4.640 -0.050 0.000 0.250 101 D C 1.454 177.627 176.300 -0.213 0.000 1.050 101 D CA -0.761 53.011 54.000 -0.380 0.000 1.024 101 D CB 0.769 41.413 40.800 -0.260 0.000 1.218 101 D HN 0.490 nan 8.370 nan 0.000 0.566 102 L N 0.396 121.508 121.223 -0.184 0.000 2.042 102 L HA -0.196 4.114 4.340 -0.050 0.000 0.210 102 L C 2.579 179.371 176.870 -0.130 0.000 1.076 102 L CA 1.918 56.725 54.840 -0.054 0.000 0.749 102 L CB -0.540 41.524 42.059 0.008 0.000 0.893 102 L HN 0.664 nan 8.230 nan 0.000 0.432 103 A N -0.264 122.465 122.820 -0.152 0.000 1.873 103 A HA -0.272 4.018 4.320 -0.050 0.000 0.218 103 A C 2.415 179.842 177.584 -0.263 0.000 1.193 103 A CA 2.094 54.011 52.037 -0.200 0.000 0.629 103 A CB -0.864 18.027 19.000 -0.180 0.000 0.826 103 A HN 0.519 nan 8.150 nan 0.000 0.447 104 A N -1.410 121.271 122.820 -0.231 0.000 1.930 104 A HA -0.015 4.275 4.320 -0.050 0.000 0.217 104 A C 2.462 179.911 177.584 -0.224 0.000 1.175 104 A CA 1.961 53.860 52.037 -0.230 0.000 0.627 104 A CB -0.850 18.051 19.000 -0.164 0.000 0.815 104 A HN 0.445 nan 8.150 nan 0.000 0.443 105 S N -0.484 115.113 115.700 -0.171 0.000 2.348 105 S HA -0.057 4.383 4.470 -0.050 0.000 0.221 105 S C 2.308 176.584 174.600 -0.541 0.000 1.033 105 S CA 1.327 59.449 58.200 -0.130 0.000 1.010 105 S CB -0.418 62.820 63.200 0.062 0.000 0.891 105 S HN 0.785 nan 8.310 nan 0.000 0.442 106 A N 0.478 122.806 122.820 -0.820 0.000 1.972 106 A HA -0.101 4.189 4.320 -0.050 0.000 0.219 106 A C 2.268 179.184 177.584 -1.115 0.000 1.169 106 A CA 2.115 53.231 52.037 -1.535 0.000 0.635 106 A CB -1.209 17.309 19.000 -0.804 0.000 0.810 106 A HN 0.519 nan 8.150 nan 0.000 0.446 107 T N 0.112 114.293 114.554 -0.621 0.000 2.821 107 T HA 0.035 4.356 4.350 -0.050 0.000 0.267 107 T C 2.226 176.675 174.700 -0.418 0.000 1.046 107 T CA 1.354 63.186 62.100 -0.446 0.000 1.139 107 T CB -0.381 68.291 68.868 -0.325 0.000 0.871 107 T HN 0.599 nan 8.240 nan 0.000 0.454 108 A N 1.599 124.197 122.820 -0.370 0.000 1.858 108 A HA -0.114 4.176 4.320 -0.050 0.000 0.216 108 A C 2.159 179.678 177.584 -0.108 0.000 1.190 108 A CA 1.919 53.827 52.037 -0.214 0.000 0.617 108 A CB -1.106 17.828 19.000 -0.110 0.000 0.827 108 A HN 0.845 nan 8.150 nan 0.000 0.443 109 W N 1.178 122.457 121.300 -0.035 0.000 2.518 109 W HA 0.020 4.674 4.660 -0.010 0.000 0.273 109 W C 1.887 178.455 176.519 0.083 0.000 1.247 109 W CA 1.328 58.686 57.345 0.022 0.000 1.288 109 W CB -1.095 28.363 29.460 -0.002 0.000 1.107 109 W HN 0.343 nan 8.180 nan 0.000 0.586 110 S N -0.365 115.278 115.700 -0.094 0.000 2.496 110 S HA -0.017 4.423 4.470 -0.050 0.000 0.224 110 S C 1.521 176.006 174.600 -0.191 0.000 0.996 110 S CA 1.171 59.401 58.200 0.049 0.000 0.927 110 S CB -0.907 62.217 63.200 -0.126 0.000 0.774 110 S HN 0.422 nan 8.310 nan 0.000 0.524 111 T N -4.181 110.020 114.554 -0.588 0.000 2.980 111 T HA 0.545 4.866 4.350 -0.050 0.000 0.252 111 T C 1.562 175.275 174.700 -1.645 0.000 0.962 111 T CA 0.687 62.158 62.100 -1.049 0.000 0.932 111 T CB 0.077 68.654 68.868 -0.485 0.000 1.188 111 T HN 1.179 nan 8.240 nan 0.000 0.500 112 G N 0.821 109.081 108.800 -0.900 0.000 2.157 112 G HA2 -0.131 3.799 3.960 -0.050 0.000 0.239 112 G HA3 -0.131 3.799 3.960 -0.050 0.000 0.239 112 G C -0.012 174.791 174.900 -0.163 0.000 0.982 112 G CA 0.044 44.911 45.100 -0.389 0.000 0.650 112 G HN 1.134 nan 8.290 nan 0.000 0.527 113 V N 0.665 120.405 119.914 -0.289 0.000 2.680 113 V HA 0.729 4.820 4.120 -0.050 0.000 0.309 113 V C 0.110 176.088 176.094 -0.194 0.000 1.052 113 V CA -1.221 60.936 62.300 -0.237 0.000 0.908 113 V CB 1.648 33.227 31.823 -0.405 0.000 1.001 113 V HN 0.187 nan 8.190 nan 0.000 0.431 114 K N 2.759 123.075 120.400 -0.140 0.000 2.180 114 K HA 0.526 4.816 4.320 -0.050 0.000 0.251 114 K C -0.043 176.487 176.600 -0.118 0.000 1.014 114 K CA 0.006 56.214 56.287 -0.133 0.000 0.913 114 K CB 1.385 33.826 32.500 -0.099 0.000 1.008 114 K HN 0.898 nan 8.250 nan 0.000 0.490 115 T N -0.549 113.941 114.554 -0.107 0.000 2.653 115 T HA 0.393 4.714 4.350 -0.050 0.000 0.306 115 T C -1.624 173.050 174.700 -0.044 0.000 1.426 115 T CA -0.740 61.308 62.100 -0.087 0.000 1.008 115 T CB 0.149 68.899 68.868 -0.196 0.000 1.692 115 T HN 0.412 nan 8.240 nan 0.000 0.483 116 Y N 1.036 121.288 120.300 -0.079 0.000 2.335 116 Y HA 0.703 5.225 4.550 -0.047 0.000 0.323 116 Y C 0.427 176.288 175.900 -0.065 0.000 1.224 116 Y CA -1.470 56.591 58.100 -0.066 0.000 1.241 116 Y CB -0.057 38.367 38.460 -0.061 0.000 1.235 116 Y HN 0.372 nan 8.280 nan 0.000 0.492 117 N N 1.429 120.149 118.700 0.034 0.000 2.357 117 N HA 0.257 4.967 4.740 -0.050 0.000 0.257 117 N C 1.104 176.580 175.510 -0.056 0.000 1.250 117 N CA 1.521 54.541 53.050 -0.049 0.000 0.862 117 N CB 0.760 39.237 38.487 -0.016 0.000 1.066 117 N HN 1.121 nan 8.380 nan 0.000 0.468 118 G N 0.208 108.916 108.800 -0.152 0.000 2.345 118 G HA2 -0.229 3.701 3.960 -0.050 0.000 0.218 118 G HA3 -0.229 3.701 3.960 -0.050 0.000 0.218 118 G C 0.251 174.998 174.900 -0.256 0.000 1.058 118 G CA 0.135 45.159 45.100 -0.126 0.000 0.632 118 G HN 0.926 nan 8.290 nan 0.000 0.508 119 A N 0.726 123.180 122.820 -0.610 0.000 2.498 119 A HA 0.615 4.906 4.320 -0.050 0.000 0.239 119 A C 0.162 177.523 177.584 -0.371 0.000 1.068 119 A CA 0.647 52.279 52.037 -0.676 0.000 0.766 119 A CB 0.243 18.466 19.000 -1.294 0.000 1.003 119 A HN 1.042 nan 8.150 nan 0.000 0.497 120 L N 1.955 123.029 121.223 -0.247 0.000 2.404 120 L HA 0.520 4.830 4.340 -0.050 0.000 0.272 120 L C 1.100 177.871 176.870 -0.164 0.000 0.980 120 L CA 0.159 54.872 54.840 -0.212 0.000 0.836 120 L CB 1.682 43.634 42.059 -0.179 0.000 1.238 120 L HN 1.258 nan 8.230 nan 0.000 0.408 121 G N 3.063 111.762 108.800 -0.168 0.000 2.203 121 G HA2 -0.219 3.712 3.960 -0.050 0.000 0.263 121 G HA3 -0.219 3.712 3.960 -0.050 0.000 0.263 121 G C -0.145 174.889 174.900 0.223 0.000 1.012 121 G CA 0.550 45.649 45.100 -0.001 0.000 0.749 121 G HN 0.708 nan 8.290 nan 0.000 0.512 122 V N -3.090 116.861 119.914 0.061 0.000 3.049 122 V HA 0.830 4.920 4.120 -0.050 0.000 0.309 122 V C 0.071 176.209 176.094 0.072 0.000 1.148 122 V CA -0.581 61.783 62.300 0.108 0.000 0.990 122 V CB 2.051 33.926 31.823 0.087 0.000 1.039 122 V HN 0.359 nan 8.190 nan 0.000 0.430 123 D N 2.651 123.155 120.400 0.173 0.000 2.469 123 D HA 0.254 4.864 4.640 -0.050 0.000 0.278 123 D C 1.347 177.714 176.300 0.112 0.000 1.231 123 D CA -0.043 54.009 54.000 0.088 0.000 1.075 123 D CB 0.417 41.292 40.800 0.125 0.000 1.121 123 D HN 0.817 nan 8.370 nan 0.000 0.571 124 I N -3.261 117.287 120.570 -0.036 0.000 3.291 124 I HA 0.002 4.143 4.170 -0.050 0.000 0.279 124 I C 0.502 176.502 176.117 -0.196 0.000 1.294 124 I CA 0.604 61.870 61.300 -0.056 0.000 1.428 124 I CB -0.463 37.420 38.000 -0.195 0.000 1.070 124 I HN 0.195 nan 8.210 nan 0.000 0.478 125 H N 2.119 121.254 119.070 0.107 0.000 2.505 125 H HA 0.265 4.792 4.556 -0.049 0.000 0.289 125 H C 0.107 175.473 175.328 0.064 0.000 1.052 125 H CA -0.068 56.014 56.048 0.058 0.000 1.156 125 H CB -0.142 29.649 29.762 0.049 0.000 1.507 125 H HN 0.511 nan 8.280 nan 0.000 0.548 126 E N 0.542 120.848 120.200 0.177 0.000 2.660 126 E HA -0.236 4.084 4.350 -0.050 0.000 0.260 126 E C 0.348 177.006 176.600 0.097 0.000 1.122 126 E CA 0.521 57.013 56.400 0.153 0.000 0.755 126 E CB -1.024 28.745 29.700 0.115 0.000 1.345 126 E HN 0.462 nan 8.360 nan 0.000 0.421 127 K N 1.751 122.211 120.400 0.100 0.000 2.183 127 K HA 0.176 4.466 4.320 -0.050 0.000 0.274 127 K C -0.269 176.260 176.600 -0.117 0.000 1.009 127 K CA -0.614 55.666 56.287 -0.011 0.000 0.888 127 K CB 0.898 33.407 32.500 0.013 0.000 1.078 127 K HN -0.193 nan 8.250 nan 0.000 0.459 128 D N 2.405 122.670 120.400 -0.226 0.000 2.368 128 D HA 0.146 4.756 4.640 -0.050 0.000 0.240 128 D C -0.380 175.576 176.300 -0.573 0.000 1.169 128 D CA 0.488 54.298 54.000 -0.317 0.000 0.906 128 D CB 0.493 41.031 40.800 -0.437 0.000 1.187 128 D HN 0.449 nan 8.370 nan 0.000 0.435 129 H N 0.236 119.208 119.070 -0.163 0.000 2.947 129 H HA 0.255 4.781 4.556 -0.050 0.000 0.354 129 H C -2.336 172.953 175.328 -0.065 0.000 1.085 129 H CA -1.300 54.680 56.048 -0.113 0.000 1.253 129 H CB 2.212 31.910 29.762 -0.107 0.000 1.757 129 H HN 0.207 nan 8.280 nan 0.000 0.523 130 P HA -0.030 nan 4.420 nan 0.000 0.269 130 P C 0.232 177.578 177.300 0.078 0.000 1.209 130 P CA -0.051 63.090 63.100 0.068 0.000 0.776 130 P CB 0.926 32.657 31.700 0.052 0.000 0.876 131 T N -0.714 113.901 114.554 0.102 0.000 2.927 131 T HA 0.219 4.539 4.350 -0.050 0.000 0.281 131 T C 1.237 175.997 174.700 0.101 0.000 0.998 131 T CA -0.733 61.404 62.100 0.062 0.000 1.019 131 T CB 0.665 69.537 68.868 0.007 0.000 1.061 131 T HN 0.166 nan 8.240 nan 0.000 0.518 132 I N 1.253 121.906 120.570 0.139 0.000 2.423 132 I HA -0.025 4.115 4.170 -0.050 0.000 0.254 132 I C 1.983 177.865 176.117 -0.392 0.000 1.151 132 I CA 1.094 62.330 61.300 -0.106 0.000 1.421 132 I CB -0.599 37.261 38.000 -0.233 0.000 1.079 132 I HN 0.793 nan 8.210 nan 0.000 0.431 133 L N -0.203 120.808 121.223 -0.354 0.000 2.072 133 L HA -0.174 4.136 4.340 -0.050 0.000 0.205 133 L C 2.339 179.153 176.870 -0.093 0.000 1.079 133 L CA 1.432 56.102 54.840 -0.283 0.000 0.752 133 L CB -0.400 41.609 42.059 -0.084 0.000 0.906 133 L HN 0.229 nan 8.230 nan 0.000 0.436 134 E N -0.331 119.850 120.200 -0.031 0.000 2.072 134 E HA -0.255 4.066 4.350 -0.050 0.000 0.191 134 E C 2.183 178.781 176.600 -0.003 0.000 0.985 134 E CA 1.665 58.072 56.400 0.012 0.000 0.801 134 E CB -0.189 29.541 29.700 0.050 0.000 0.750 134 E HN 0.528 nan 8.360 nan 0.000 0.452 135 M N 0.521 120.110 119.600 -0.019 0.000 2.159 135 M HA -0.148 4.302 4.480 -0.050 0.000 0.263 135 M C 2.452 178.725 176.300 -0.045 0.000 1.063 135 M CA 1.446 56.730 55.300 -0.027 0.000 1.110 135 M CB -0.177 32.402 32.600 -0.034 0.000 1.374 135 M HN 0.148 nan 8.290 nan 0.000 0.411 136 A N 0.478 123.252 122.820 -0.077 0.000 1.902 136 A HA -0.169 4.121 4.320 -0.050 0.000 0.217 136 A C 2.121 179.712 177.584 0.011 0.000 1.181 136 A CA 1.635 53.649 52.037 -0.038 0.000 0.623 136 A CB -0.488 18.490 19.000 -0.037 0.000 0.818 136 A HN 0.418 nan 8.150 nan 0.000 0.443 137 K N -0.349 120.060 120.400 0.015 0.000 2.057 137 K HA -0.044 4.247 4.320 -0.050 0.000 0.207 137 K C 1.977 178.589 176.600 0.020 0.000 1.049 137 K CA 1.101 57.406 56.287 0.029 0.000 0.931 137 K CB -0.310 32.209 32.500 0.031 0.000 0.714 137 K HN 0.416 nan 8.250 nan 0.000 0.440 138 A N 0.629 123.455 122.820 0.011 0.000 2.248 138 A HA 0.061 4.351 4.320 -0.050 0.000 0.210 138 A C 1.658 179.246 177.584 0.007 0.000 1.174 138 A CA 1.278 53.320 52.037 0.009 0.000 0.750 138 A CB -0.278 18.727 19.000 0.008 0.000 0.780 138 A HN 0.313 nan 8.150 nan 0.000 0.478 139 A N -2.478 120.346 122.820 0.007 0.000 2.508 139 A HA 0.486 4.776 4.320 -0.050 0.000 0.250 139 A C 1.504 179.099 177.584 0.017 0.000 1.208 139 A CA 0.895 52.936 52.037 0.006 0.000 0.960 139 A CB -0.309 18.689 19.000 -0.004 0.000 1.099 139 A HN 1.722 nan 8.150 nan 0.000 0.542 140 G N -0.458 108.357 108.800 0.024 0.000 2.159 140 G HA2 -0.204 3.726 3.960 -0.050 0.000 0.256 140 G HA3 -0.204 3.726 3.960 -0.050 0.000 0.256 140 G C 0.127 175.058 174.900 0.051 0.000 0.977 140 G CA 0.355 45.475 45.100 0.032 0.000 0.652 140 G HN 0.446 nan 8.290 nan 0.000 0.531 141 L N 0.576 121.836 121.223 0.062 0.000 2.418 141 L HA 0.647 4.958 4.340 -0.050 0.000 0.265 141 L C 1.227 178.174 176.870 0.128 0.000 1.143 141 L CA -0.253 54.648 54.840 0.102 0.000 0.809 141 L CB 1.082 43.205 42.059 0.107 0.000 1.124 141 L HN 0.320 nan 8.230 nan 0.000 0.456 142 A N 1.407 124.334 122.820 0.179 0.000 2.332 142 A HA 0.604 4.894 4.320 -0.050 0.000 0.258 142 A C 0.045 177.757 177.584 0.214 0.000 1.087 142 A CA -0.202 51.927 52.037 0.154 0.000 0.802 142 A CB 0.503 19.577 19.000 0.123 0.000 1.042 142 A HN 0.747 nan 8.150 nan 0.000 0.489 143 T N -1.365 113.284 114.554 0.157 0.000 2.893 143 T HA 0.727 5.047 4.350 -0.050 0.000 0.293 143 T C -0.285 174.498 174.700 0.139 0.000 1.027 143 T CA -0.034 62.199 62.100 0.221 0.000 0.988 143 T CB 1.806 70.795 68.868 0.202 0.000 1.043 143 T HN 1.493 nan 8.240 nan 0.000 0.461 144 G N 1.034 109.929 108.800 0.159 0.000 2.662 144 G HA2 0.549 4.480 3.960 -0.050 0.000 0.302 144 G HA3 0.549 4.480 3.960 -0.050 0.000 0.302 144 G C -1.489 173.464 174.900 0.088 0.000 1.389 144 G CA -0.788 44.345 45.100 0.054 0.000 0.998 144 G HN 0.742 nan 8.290 nan 0.000 0.502 145 N N 1.494 120.238 118.700 0.074 0.000 2.576 145 N HA 0.475 5.185 4.740 -0.050 0.000 0.269 145 N C -1.080 174.460 175.510 0.051 0.000 1.058 145 N CA -0.259 52.844 53.050 0.088 0.000 0.860 145 N CB 1.774 40.326 38.487 0.108 0.000 1.249 145 N HN 0.240 nan 8.380 nan 0.000 0.525 146 V N 1.330 121.263 119.914 0.032 0.000 2.555 146 V HA 0.791 4.881 4.120 -0.050 0.000 0.302 146 V C -0.160 175.952 176.094 0.030 0.000 1.038 146 V CA -0.714 61.601 62.300 0.026 0.000 0.887 146 V CB 1.535 33.354 31.823 -0.008 0.000 0.991 146 V HN 0.660 nan 8.190 nan 0.000 0.434 147 S N 1.798 117.524 115.700 0.044 0.000 2.542 147 S HA 0.365 4.805 4.470 -0.050 0.000 0.276 147 S C 0.390 175.021 174.600 0.051 0.000 1.148 147 S CA 0.156 58.382 58.200 0.042 0.000 0.886 147 S CB 2.090 65.323 63.200 0.055 0.000 1.109 147 S HN 0.974 nan 8.310 nan 0.000 0.458 148 T N 1.253 115.827 114.554 0.034 0.000 3.169 148 T HA 0.558 4.879 4.350 -0.050 0.000 0.250 148 T C 0.847 175.580 174.700 0.056 0.000 1.111 148 T CA 0.380 62.503 62.100 0.038 0.000 1.010 148 T CB -0.077 68.788 68.868 -0.004 0.000 0.984 148 T HN 0.891 nan 8.240 nan 0.000 0.537 149 A N 1.349 124.207 122.820 0.062 0.000 2.580 149 A HA 0.618 4.908 4.320 -0.050 0.000 0.275 149 A C -0.159 177.471 177.584 0.077 0.000 1.321 149 A CA -0.972 51.111 52.037 0.077 0.000 0.924 149 A CB 0.536 19.585 19.000 0.081 0.000 1.512 149 A HN 0.452 nan 8.150 nan 0.000 0.492 150 E N -0.024 120.226 120.200 0.084 0.000 2.344 150 E HA 0.188 4.509 4.350 -0.050 0.000 0.270 150 E C 0.278 176.881 176.600 0.004 0.000 1.021 150 E CA -0.147 56.293 56.400 0.067 0.000 0.887 150 E CB 0.613 30.381 29.700 0.114 0.000 0.997 150 E HN 0.493 nan 8.360 nan 0.000 0.429 151 L N 2.637 123.864 121.223 0.007 0.000 2.353 151 L HA -0.228 4.083 4.340 -0.050 0.000 0.220 151 L C 1.693 178.490 176.870 -0.122 0.000 1.133 151 L CA 1.046 55.878 54.840 -0.015 0.000 0.798 151 L CB -0.259 41.824 42.059 0.040 0.000 0.922 151 L HN 0.521 nan 8.230 nan 0.000 0.445 152 Q N -1.092 118.544 119.800 -0.274 0.000 2.424 152 Q HA 0.022 4.333 4.340 -0.050 0.000 0.204 152 Q C 0.514 176.111 176.000 -0.670 0.000 0.933 152 Q CA 0.181 55.615 55.803 -0.614 0.000 0.929 152 Q CB -0.020 28.025 28.738 -1.155 0.000 1.037 152 Q HN 0.250 nan 8.270 nan 0.000 0.511 153 D N -0.511 119.689 120.400 -0.334 0.000 2.368 153 D HA 0.105 4.715 4.640 -0.050 0.000 0.240 153 D C 0.970 177.225 176.300 -0.076 0.000 1.169 153 D CA 0.523 54.468 54.000 -0.092 0.000 0.906 153 D CB 0.936 41.769 40.800 0.055 0.000 1.187 153 D HN 0.122 nan 8.370 nan 0.000 0.435 154 A N 2.343 125.150 122.820 -0.021 0.000 1.909 154 A HA -0.286 4.005 4.320 -0.050 0.000 0.221 154 A C 2.157 179.712 177.584 -0.050 0.000 1.223 154 A CA 2.816 54.821 52.037 -0.053 0.000 0.658 154 A CB -1.143 17.829 19.000 -0.048 0.000 0.831 154 A HN 0.721 nan 8.150 nan 0.000 0.462 155 T N 0.238 114.813 114.554 0.034 0.000 2.622 155 T HA -0.101 4.219 4.350 -0.050 0.000 0.266 155 T C -0.041 174.734 174.700 0.123 0.000 1.047 155 T CA 1.933 64.112 62.100 0.132 0.000 1.159 155 T CB -1.150 67.861 68.868 0.240 0.000 0.863 155 T HN 0.582 nan 8.240 nan 0.000 0.422 156 P HA 0.124 nan 4.420 nan 0.000 0.220 156 P C 1.400 178.705 177.300 0.009 0.000 1.152 156 P CA 1.136 64.278 63.100 0.069 0.000 0.812 156 P CB -0.130 31.598 31.700 0.047 0.000 0.792 157 A N 1.161 123.947 122.820 -0.056 0.000 1.902 157 A HA -0.049 4.242 4.320 -0.050 0.000 0.217 157 A C 2.518 180.017 177.584 -0.143 0.000 1.181 157 A CA 2.037 54.005 52.037 -0.115 0.000 0.623 157 A CB -1.619 17.281 19.000 -0.167 0.000 0.818 157 A HN 0.209 nan 8.150 nan 0.000 0.443 158 A N -0.381 122.350 122.820 -0.148 0.000 2.084 158 A HA -0.101 4.190 4.320 -0.050 0.000 0.221 158 A C 2.050 179.522 177.584 -0.187 0.000 1.161 158 A CA 1.580 53.488 52.037 -0.215 0.000 0.653 158 A CB -0.564 18.269 19.000 -0.278 0.000 0.802 158 A HN 0.511 nan 8.150 nan 0.000 0.457 159 L N -0.906 120.272 121.223 -0.074 0.000 2.341 159 L HA -0.038 4.273 4.340 -0.050 0.000 0.214 159 L C 1.824 178.660 176.870 -0.058 0.000 1.115 159 L CA 1.157 55.987 54.840 -0.017 0.000 0.820 159 L CB 0.078 42.204 42.059 0.111 0.000 0.944 159 L HN 0.449 nan 8.230 nan 0.000 0.452 160 V N -5.328 114.526 119.914 -0.100 0.000 3.398 160 V HA 0.582 4.673 4.120 -0.050 0.000 0.298 160 V C 0.363 176.362 176.094 -0.158 0.000 1.496 160 V CA -0.088 62.162 62.300 -0.084 0.000 1.044 160 V CB 0.132 31.945 31.823 -0.017 0.000 0.880 160 V HN 0.084 nan 8.190 nan 0.000 0.443 161 A N 0.042 122.674 122.820 -0.313 0.000 2.454 161 A HA 0.881 5.171 4.320 -0.050 0.000 0.302 161 A C -1.074 176.157 177.584 -0.588 0.000 1.079 161 A CA -0.507 51.345 52.037 -0.309 0.000 0.731 161 A CB 1.255 20.145 19.000 -0.183 0.000 1.299 161 A HN 0.499 nan 8.150 nan 0.000 0.413 162 H N 1.198 120.239 119.070 -0.048 0.000 2.953 162 H HA 0.483 5.010 4.556 -0.049 0.000 0.290 162 H C -0.938 174.368 175.328 -0.037 0.000 1.113 162 H CA -0.242 55.776 56.048 -0.049 0.000 1.454 162 H CB 1.092 30.828 29.762 -0.042 0.000 1.525 162 H HN 0.689 nan 8.280 nan 0.000 0.505 163 V N -0.079 119.848 119.914 0.021 0.000 3.040 163 V HA 0.401 4.492 4.120 -0.050 0.000 0.312 163 V C 1.245 177.354 176.094 0.023 0.000 1.115 163 V CA -0.806 61.508 62.300 0.023 0.000 0.998 163 V CB 1.838 33.662 31.823 0.001 0.000 1.042 163 V HN 0.641 nan 8.190 nan 0.000 0.433 164 T N -1.934 112.657 114.554 0.061 0.000 3.118 164 T HA 0.187 4.507 4.350 -0.050 0.000 0.260 164 T C 0.694 175.465 174.700 0.118 0.000 1.139 164 T CA 0.857 63.032 62.100 0.127 0.000 1.085 164 T CB -0.143 68.815 68.868 0.150 0.000 0.934 164 T HN 1.181 nan 8.240 nan 0.000 0.518 165 S N 0.569 116.299 115.700 0.049 0.000 2.566 165 S HA 0.379 4.819 4.470 -0.050 0.000 0.273 165 S C 0.815 175.426 174.600 0.018 0.000 1.157 165 S CA -1.022 57.201 58.200 0.038 0.000 0.938 165 S CB 1.490 64.724 63.200 0.057 0.000 1.087 165 S HN 0.472 nan 8.310 nan 0.000 0.474 166 R N 3.432 123.935 120.500 0.005 0.000 2.237 166 R HA 0.076 4.386 4.340 -0.050 0.000 0.219 166 R C 1.170 177.563 176.300 0.155 0.000 1.080 166 R CA 0.943 57.066 56.100 0.038 0.000 0.995 166 R CB -0.280 30.029 30.300 0.014 0.000 0.875 166 R HN 0.503 nan 8.270 nan 0.000 0.462 167 K N 0.626 121.083 120.400 0.094 0.000 2.211 167 K HA -0.019 4.271 4.320 -0.050 0.000 0.203 167 K C 0.462 177.141 176.600 0.131 0.000 1.050 167 K CA 0.985 57.307 56.287 0.058 0.000 0.945 167 K CB -0.029 32.464 32.500 -0.012 0.000 0.732 167 K HN 0.194 nan 8.250 nan 0.000 0.451 168 c N 2.548 121.226 118.600 0.129 0.000 3.461 168 c HA 0.051 4.591 4.570 -0.050 0.000 0.525 168 c C 1.410 175.600 174.090 0.167 0.000 1.028 168 c CA -0.757 55.638 56.329 0.109 0.000 1.068 168 c CB -2.433 40.108 42.510 0.051 0.000 1.402 168 c HN 0.316 nan 8.230 nan 0.000 0.612 169 Y N 1.749 122.012 120.300 -0.062 0.000 2.114 169 Y HA 0.089 4.610 4.550 -0.048 0.000 0.284 169 Y C 1.916 177.742 175.900 -0.123 0.000 1.143 169 Y CA 1.806 59.854 58.100 -0.086 0.000 1.135 169 Y CB -0.649 37.767 38.460 -0.074 0.000 0.980 169 Y HN 0.552 nan 8.280 nan 0.000 0.499 170 G N -2.878 105.964 108.800 0.069 0.000 3.176 170 G HA2 0.367 4.297 3.960 -0.050 0.000 0.272 170 G HA3 0.367 4.297 3.960 -0.050 0.000 0.272 170 G C -2.151 172.738 174.900 -0.019 0.000 1.349 170 G CA -1.003 44.076 45.100 -0.034 0.000 0.953 170 G HN -0.193 nan 8.290 nan 0.000 0.559 171 P HA -0.165 nan 4.420 nan 0.000 0.212 171 P C 2.292 179.590 177.300 -0.004 0.000 1.178 171 P CA 2.514 65.607 63.100 -0.011 0.000 0.915 171 P CB 0.042 31.737 31.700 -0.009 0.000 0.788 172 S N -0.922 114.774 115.700 -0.006 0.000 2.380 172 S HA -0.323 4.118 4.470 -0.050 0.000 0.229 172 S C 1.991 176.587 174.600 -0.006 0.000 1.050 172 S CA 2.223 60.419 58.200 -0.006 0.000 1.100 172 S CB -1.288 61.906 63.200 -0.010 0.000 0.984 172 S HN 0.122 nan 8.310 nan 0.000 0.434 173 A N -0.185 122.632 122.820 -0.005 0.000 1.969 173 A HA -0.011 4.279 4.320 -0.050 0.000 0.218 173 A C 2.347 179.934 177.584 0.006 0.000 1.169 173 A CA 2.076 54.110 52.037 -0.005 0.000 0.635 173 A CB -1.226 17.770 19.000 -0.007 0.000 0.810 173 A HN 0.642 nan 8.150 nan 0.000 0.445 174 T N -0.152 114.408 114.554 0.011 0.000 2.812 174 T HA -0.077 4.243 4.350 -0.050 0.000 0.264 174 T C 2.206 176.911 174.700 0.009 0.000 1.042 174 T CA 1.438 63.546 62.100 0.013 0.000 1.140 174 T CB -0.289 68.585 68.868 0.011 0.000 0.870 174 T HN 0.459 nan 8.240 nan 0.000 0.445 175 S N 1.771 117.474 115.700 0.005 0.000 2.387 175 S HA -0.205 4.235 4.470 -0.050 0.000 0.230 175 S C 2.168 176.770 174.600 0.003 0.000 1.035 175 S CA 1.777 59.979 58.200 0.004 0.000 1.014 175 S CB -0.289 62.912 63.200 0.002 0.000 0.836 175 S HN 0.854 nan 8.310 nan 0.000 0.466 176 E N 0.564 120.764 120.200 0.001 0.000 2.251 176 E HA 0.110 4.431 4.350 -0.050 0.000 0.194 176 E C 1.575 178.176 176.600 0.002 0.000 0.964 176 E CA 0.307 56.706 56.400 -0.001 0.000 0.868 176 E CB -0.089 29.608 29.700 -0.005 0.000 0.828 176 E HN 0.287 nan 8.360 nan 0.000 0.481 177 K N -0.231 120.172 120.400 0.005 0.000 2.352 177 K HA 0.225 4.516 4.320 -0.050 0.000 0.194 177 K C 0.031 176.643 176.600 0.020 0.000 1.038 177 K CA 0.260 56.553 56.287 0.010 0.000 1.023 177 K CB 0.813 33.318 32.500 0.009 0.000 0.840 177 K HN 0.073 nan 8.250 nan 0.000 0.519 178 c N 1.608 120.220 118.600 0.020 0.000 3.359 178 c HA 0.265 4.805 4.570 -0.050 0.000 0.194 178 c C -1.938 172.164 174.090 0.020 0.000 1.659 178 c CA -1.314 55.031 56.329 0.026 0.000 1.338 178 c CB 0.265 42.792 42.510 0.030 0.000 2.109 178 c HN 0.184 nan 8.230 nan 0.000 0.518 179 P HA -0.145 nan 4.420 nan 0.000 0.216 179 P C 1.724 179.031 177.300 0.012 0.000 1.157 179 P CA 1.992 65.098 63.100 0.010 0.000 0.880 179 P CB 0.117 31.822 31.700 0.007 0.000 0.791 180 G N -1.726 107.083 108.800 0.015 0.000 2.625 180 G HA2 -0.185 3.745 3.960 -0.050 0.000 0.214 180 G HA3 -0.185 3.745 3.960 -0.050 0.000 0.214 180 G C 1.155 176.066 174.900 0.017 0.000 1.132 180 G CA 0.557 45.666 45.100 0.014 0.000 0.782 180 G HN 0.350 nan 8.290 nan 0.000 0.538 181 N N -0.044 118.669 118.700 0.020 0.000 2.414 181 N HA 0.289 4.999 4.740 -0.050 0.000 0.177 181 N C 1.196 176.717 175.510 0.019 0.000 1.062 181 N CA 0.099 53.163 53.050 0.023 0.000 0.890 181 N CB 0.323 38.826 38.487 0.027 0.000 1.070 181 N HN 0.247 nan 8.380 nan 0.000 0.454 182 A N 1.009 123.838 122.820 0.015 0.000 2.587 182 A HA -0.056 4.234 4.320 -0.050 0.000 0.235 182 A C 1.274 178.868 177.584 0.015 0.000 1.044 182 A CA -0.050 51.995 52.037 0.013 0.000 0.754 182 A CB 0.078 19.084 19.000 0.010 0.000 0.968 182 A HN 0.313 nan 8.150 nan 0.000 0.509 183 L N 1.783 123.017 121.223 0.019 0.000 2.017 183 L HA -0.149 4.161 4.340 -0.050 0.000 0.208 183 L C 2.511 179.391 176.870 0.016 0.000 1.073 183 L CA 2.685 57.540 54.840 0.025 0.000 0.745 183 L CB -0.581 41.501 42.059 0.038 0.000 0.894 183 L HN 0.878 nan 8.230 nan 0.000 0.432 184 E N -0.739 119.469 120.200 0.013 0.000 2.515 184 E HA -0.218 4.102 4.350 -0.050 0.000 0.201 184 E C 0.970 177.572 176.600 0.004 0.000 1.071 184 E CA 0.772 57.175 56.400 0.007 0.000 0.880 184 E CB -0.112 29.591 29.700 0.006 0.000 0.828 184 E HN 0.363 nan 8.360 nan 0.000 0.540 185 K N -0.546 119.857 120.400 0.005 0.000 2.438 185 K HA 0.276 4.566 4.320 -0.050 0.000 0.205 185 K C 0.744 177.345 176.600 0.003 0.000 1.033 185 K CA 0.490 56.779 56.287 0.003 0.000 1.089 185 K CB 0.972 33.475 32.500 0.004 0.000 0.857 185 K HN 0.238 nan 8.250 nan 0.000 0.522 186 G N -0.315 108.487 108.800 0.004 0.000 2.175 186 G HA2 -0.238 3.692 3.960 -0.050 0.000 0.244 186 G HA3 -0.238 3.692 3.960 -0.050 0.000 0.244 186 G C 0.572 175.476 174.900 0.007 0.000 0.982 186 G CA -0.161 44.941 45.100 0.003 0.000 0.641 186 G HN 0.526 nan 8.290 nan 0.000 0.527 187 G N -0.482 108.324 108.800 0.011 0.000 2.651 187 G HA2 0.469 4.399 3.960 -0.050 0.000 0.260 187 G HA3 0.469 4.399 3.960 -0.050 0.000 0.260 187 G C 0.821 175.734 174.900 0.022 0.000 1.216 187 G CA 0.231 45.340 45.100 0.015 0.000 0.913 187 G HN 0.341 nan 8.290 nan 0.000 0.535 188 K N 0.007 120.423 120.400 0.026 0.000 2.486 188 K HA 0.248 4.538 4.320 -0.050 0.000 0.194 188 K C 1.230 177.855 176.600 0.041 0.000 1.033 188 K CA 0.681 56.991 56.287 0.038 0.000 1.004 188 K CB -0.057 32.469 32.500 0.044 0.000 0.798 188 K HN 0.951 nan 8.250 nan 0.000 0.495 189 G N 1.133 109.952 108.800 0.031 0.000 2.592 189 G HA2 -0.223 3.708 3.960 -0.050 0.000 0.684 189 G HA3 -0.223 3.708 3.960 -0.050 0.000 0.684 189 G C -0.259 174.645 174.900 0.006 0.000 1.291 189 G CA -0.464 44.649 45.100 0.022 0.000 0.891 189 G HN 0.221 nan 8.290 nan 0.000 0.544 190 S N -0.944 114.749 115.700 -0.012 0.000 2.617 190 S HA 0.514 4.955 4.470 -0.050 0.000 0.259 190 S C 1.870 176.433 174.600 -0.062 0.000 1.301 190 S CA 0.151 58.333 58.200 -0.029 0.000 0.984 190 S CB 0.829 64.005 63.200 -0.039 0.000 0.954 190 S HN 0.976 nan 8.310 nan 0.000 0.572 191 I N 0.851 121.372 120.570 -0.083 0.000 2.151 191 I HA -0.222 3.919 4.170 -0.050 0.000 0.243 191 I C 2.677 178.689 176.117 -0.175 0.000 1.080 191 I CA 1.783 63.003 61.300 -0.133 0.000 1.339 191 I CB -0.947 36.941 38.000 -0.185 0.000 1.039 191 I HN 0.749 nan 8.210 nan 0.000 0.409 192 T N -0.194 114.215 114.554 -0.241 0.000 2.777 192 T HA -0.162 4.158 4.350 -0.050 0.000 0.266 192 T C 1.747 176.292 174.700 -0.258 0.000 1.040 192 T CA 1.272 63.157 62.100 -0.359 0.000 1.141 192 T CB -0.229 68.260 68.868 -0.632 0.000 0.868 192 T HN 0.396 nan 8.240 nan 0.000 0.444 193 E N 1.057 121.150 120.200 -0.179 0.000 2.077 193 E HA -0.148 4.173 4.350 -0.050 0.000 0.193 193 E C 2.477 179.046 176.600 -0.050 0.000 0.989 193 E CA 0.964 57.305 56.400 -0.099 0.000 0.800 193 E CB -0.099 29.579 29.700 -0.037 0.000 0.746 193 E HN 0.534 nan 8.360 nan 0.000 0.452 194 Q N 0.309 120.084 119.800 -0.042 0.000 2.224 194 Q HA -0.100 4.211 4.340 -0.050 0.000 0.203 194 Q C 2.336 178.331 176.000 -0.008 0.000 0.970 194 Q CA 0.558 56.358 55.803 -0.005 0.000 0.865 194 Q CB -0.013 28.724 28.738 -0.001 0.000 0.922 194 Q HN 0.326 nan 8.270 nan 0.000 0.445 195 L N 0.326 121.522 121.223 -0.045 0.000 2.056 195 L HA -0.165 4.146 4.340 -0.050 0.000 0.207 195 L C 1.952 178.835 176.870 0.023 0.000 1.078 195 L CA 1.069 55.898 54.840 -0.018 0.000 0.749 195 L CB -0.064 41.971 42.059 -0.040 0.000 0.901 195 L HN 0.225 nan 8.230 nan 0.000 0.433 196 L N -0.009 121.199 121.223 -0.026 0.000 2.275 196 L HA -0.161 4.149 4.340 -0.050 0.000 0.215 196 L C 2.109 179.040 176.870 0.101 0.000 1.119 196 L CA 0.598 55.428 54.840 -0.018 0.000 0.790 196 L CB -0.685 41.278 42.059 -0.160 0.000 0.919 196 L HN 0.413 nan 8.230 nan 0.000 0.443 197 N N 0.314 119.055 118.700 0.067 0.000 2.207 197 N HA -0.054 4.656 4.740 -0.050 0.000 0.182 197 N C 1.973 177.541 175.510 0.097 0.000 1.020 197 N CA 1.288 54.392 53.050 0.091 0.000 0.858 197 N CB -0.177 38.361 38.487 0.086 0.000 0.991 197 N HN 0.215 nan 8.380 nan 0.000 0.427 198 A N 1.001 123.873 122.820 0.087 0.000 1.917 198 A HA -0.150 4.141 4.320 -0.050 0.000 0.219 198 A C 1.042 178.681 177.584 0.091 0.000 1.182 198 A CA 1.277 53.363 52.037 0.082 0.000 0.633 198 A CB -0.539 18.502 19.000 0.067 0.000 0.819 198 A HN 0.444 nan 8.150 nan 0.000 0.448 199 R N -1.873 118.711 120.500 0.140 0.000 3.209 199 R HA -0.155 4.156 4.340 -0.050 0.000 0.252 199 R C 0.104 176.444 176.300 0.067 0.000 0.958 199 R CA 0.113 56.287 56.100 0.122 0.000 0.651 199 R CB -1.963 28.352 30.300 0.026 0.000 1.142 199 R HN 0.953 nan 8.270 nan 0.000 0.441 200 A N 0.772 123.657 122.820 0.107 0.000 2.366 200 A HA 0.118 4.408 4.320 -0.050 0.000 0.249 200 A C 1.073 178.686 177.584 0.049 0.000 1.084 200 A CA 0.062 52.149 52.037 0.084 0.000 0.794 200 A CB 0.300 19.363 19.000 0.107 0.000 1.034 200 A HN 0.540 nan 8.150 nan 0.000 0.491 201 D N -0.264 120.153 120.400 0.029 0.000 2.144 201 D HA -0.030 4.580 4.640 -0.050 0.000 0.200 201 D C 0.067 176.363 176.300 -0.007 0.000 0.978 201 D CA 1.593 55.586 54.000 -0.011 0.000 0.833 201 D CB 0.032 40.824 40.800 -0.013 0.000 0.961 201 D HN 0.205 nan 8.370 nan 0.000 0.470 202 V N 0.740 120.660 119.914 0.010 0.000 2.525 202 V HA 0.287 4.378 4.120 -0.050 0.000 0.299 202 V C -0.417 175.696 176.094 0.032 0.000 1.034 202 V CA -0.484 61.818 62.300 0.004 0.000 0.863 202 V CB 2.185 33.981 31.823 -0.046 0.000 0.999 202 V HN -0.141 nan 8.190 nan 0.000 0.423 203 T N 6.798 121.375 114.554 0.038 0.000 2.906 203 T HA 0.682 5.002 4.350 -0.050 0.000 0.302 203 T C -0.715 173.983 174.700 -0.003 0.000 1.002 203 T CA -0.309 61.811 62.100 0.032 0.000 0.988 203 T CB 0.737 69.633 68.868 0.047 0.000 0.972 203 T HN 0.390 nan 8.240 nan 0.000 0.447 204 L N 2.415 123.656 121.223 0.030 0.000 2.408 204 L HA 0.959 5.269 4.340 -0.050 0.000 0.268 204 L C 0.542 177.481 176.870 0.114 0.000 0.986 204 L CA -0.817 54.076 54.840 0.088 0.000 0.820 204 L CB 2.151 44.351 42.059 0.235 0.000 1.303 204 L HN 0.881 nan 8.230 nan 0.000 0.411 205 G N 0.963 109.837 108.800 0.124 0.000 2.368 205 G HA2 0.414 4.344 3.960 -0.050 0.000 0.269 205 G HA3 0.414 4.344 3.960 -0.050 0.000 0.269 205 G C -0.970 173.986 174.900 0.094 0.000 1.291 205 G CA -0.084 45.109 45.100 0.155 0.000 0.903 205 G HN 0.848 nan 8.290 nan 0.000 0.483 206 G N -2.123 106.730 108.800 0.088 0.000 2.583 206 G HA2 0.654 4.585 3.960 -0.050 0.000 0.280 206 G HA3 0.654 4.585 3.960 -0.050 0.000 0.280 206 G C 1.072 176.008 174.900 0.059 0.000 1.376 206 G CA 0.652 45.795 45.100 0.073 0.000 1.043 206 G HN 2.415 nan 8.290 nan 0.000 0.538 207 G N -2.294 106.560 108.800 0.089 0.000 2.140 207 G HA2 0.147 4.077 3.960 -0.050 0.000 0.211 207 G HA3 0.147 4.077 3.960 -0.050 0.000 0.211 207 G C 1.026 176.059 174.900 0.222 0.000 1.013 207 G CA 0.911 46.093 45.100 0.137 0.000 0.705 207 G HN 1.602 nan 8.290 nan 0.000 0.508 208 A N -0.255 122.645 122.820 0.133 0.000 2.119 208 A HA 0.220 4.510 4.320 -0.050 0.000 0.217 208 A C 2.086 179.803 177.584 0.221 0.000 1.153 208 A CA 2.146 54.269 52.037 0.142 0.000 0.692 208 A CB -0.244 18.731 19.000 -0.041 0.000 0.799 208 A HN 0.565 nan 8.150 nan 0.000 0.458 209 K N -0.262 120.233 120.400 0.158 0.000 2.009 209 K HA -0.170 4.120 4.320 -0.050 0.000 0.210 209 K C 1.819 178.485 176.600 0.109 0.000 1.049 209 K CA 2.009 58.365 56.287 0.115 0.000 0.929 209 K CB -0.405 32.150 32.500 0.092 0.000 0.714 209 K HN 0.416 nan 8.250 nan 0.000 0.440 210 T N 0.693 115.306 114.554 0.098 0.000 2.849 210 T HA -0.123 4.197 4.350 -0.050 0.000 0.270 210 T C 1.307 175.943 174.700 -0.106 0.000 1.066 210 T CA 1.200 63.289 62.100 -0.019 0.000 1.130 210 T CB -0.272 68.541 68.868 -0.093 0.000 0.864 210 T HN 0.187 nan 8.240 nan 0.000 0.481 211 F N 1.109 121.036 119.950 -0.039 0.000 2.699 211 F HA 0.212 4.708 4.527 -0.051 0.000 0.298 211 F C 2.266 178.036 175.800 -0.050 0.000 1.154 211 F CA 0.127 58.086 58.000 -0.068 0.000 1.457 211 F CB -0.312 38.626 39.000 -0.104 0.000 1.106 211 F HN 0.145 nan 8.300 nan 0.000 0.585 212 A N -0.809 122.076 122.820 0.108 0.000 2.123 212 A HA 0.009 4.300 4.320 -0.050 0.000 0.214 212 A C 1.043 178.646 177.584 0.031 0.000 1.152 212 A CA 0.071 52.145 52.037 0.062 0.000 0.728 212 A CB -0.367 18.662 19.000 0.050 0.000 0.814 212 A HN 0.245 nan 8.150 nan 0.000 0.464 213 E N 0.958 121.163 120.200 0.008 0.000 2.404 213 E HA 0.281 4.601 4.350 -0.050 0.000 0.261 213 E C 0.068 176.667 176.600 -0.002 0.000 1.074 213 E CA 0.379 56.775 56.400 -0.006 0.000 0.917 213 E CB 0.569 30.251 29.700 -0.029 0.000 0.965 213 E HN 0.462 nan 8.360 nan 0.000 0.433 214 T N -1.494 113.065 114.554 0.008 0.000 2.929 214 T HA 0.609 4.929 4.350 -0.050 0.000 0.284 214 T C -0.068 174.646 174.700 0.024 0.000 1.014 214 T CA -1.076 61.038 62.100 0.023 0.000 1.051 214 T CB 1.617 70.502 68.868 0.030 0.000 1.028 214 T HN 0.459 nan 8.240 nan 0.000 0.485 215 A N 1.763 124.612 122.820 0.049 0.000 2.388 215 A HA 0.509 4.799 4.320 -0.050 0.000 0.257 215 A C 1.493 179.106 177.584 0.048 0.000 1.095 215 A CA -0.126 51.945 52.037 0.058 0.000 0.791 215 A CB 0.040 19.110 19.000 0.117 0.000 1.029 215 A HN 1.168 nan 8.150 nan 0.000 0.489 216 T N -1.371 113.204 114.554 0.035 0.000 3.081 216 T HA 0.536 4.856 4.350 -0.050 0.000 0.250 216 T C 0.512 175.225 174.700 0.022 0.000 1.100 216 T CA 0.812 62.926 62.100 0.024 0.000 1.038 216 T CB -0.272 68.605 68.868 0.015 0.000 0.962 216 T HN 1.740 nan 8.240 nan 0.000 0.516 217 A N -0.607 122.231 122.820 0.031 0.000 2.506 217 A HA 0.825 5.116 4.320 -0.050 0.000 0.305 217 A C 0.373 177.970 177.584 0.021 0.000 1.166 217 A CA -0.241 51.806 52.037 0.016 0.000 0.638 217 A CB 0.549 19.555 19.000 0.009 0.000 1.336 217 A HN 1.510 nan 8.150 nan 0.000 0.493 218 G N -0.785 108.005 108.800 -0.018 0.000 2.760 218 G HA2 -0.067 3.863 3.960 -0.050 0.000 0.246 218 G HA3 -0.067 3.863 3.960 -0.050 0.000 0.246 218 G C 0.482 175.279 174.900 -0.171 0.000 1.359 218 G CA 0.774 45.837 45.100 -0.062 0.000 0.861 218 G HN 1.225 nan 8.290 nan 0.000 0.541 219 E N -0.958 118.998 120.200 -0.406 0.000 2.130 219 E HA -0.110 4.210 4.350 -0.050 0.000 0.196 219 E C 1.068 177.210 176.600 -0.762 0.000 0.998 219 E CA 1.979 57.913 56.400 -0.777 0.000 0.806 219 E CB -0.059 28.724 29.700 -1.528 0.000 0.738 219 E HN 0.506 nan 8.360 nan 0.000 0.459 220 W N 1.423 122.729 121.300 0.011 0.000 2.862 220 W HA 0.231 4.863 4.660 -0.048 0.000 0.426 220 W C 0.125 176.648 176.519 0.006 0.000 0.950 220 W CA -0.669 56.683 57.345 0.011 0.000 2.150 220 W CB -0.531 28.939 29.460 0.016 0.000 1.161 220 W HN 0.110 nan 8.180 nan 0.000 0.696 221 Q N 0.246 120.103 119.800 0.095 0.000 2.333 221 Q HA 0.241 4.551 4.340 -0.050 0.000 0.299 221 Q C 1.503 177.545 176.000 0.071 0.000 1.067 221 Q CA 2.222 58.066 55.803 0.069 0.000 0.943 221 Q CB 0.585 29.333 28.738 0.016 0.000 1.233 221 Q HN 0.490 nan 8.270 nan 0.000 0.401 222 G N 2.766 111.603 108.800 0.062 0.000 2.253 222 G HA2 -0.303 3.628 3.960 -0.050 0.000 0.251 222 G HA3 -0.303 3.628 3.960 -0.050 0.000 0.251 222 G C -0.353 174.584 174.900 0.062 0.000 0.998 222 G CA 0.629 45.760 45.100 0.052 0.000 0.621 222 G HN 0.676 nan 8.290 nan 0.000 0.524 223 K N 0.818 121.272 120.400 0.091 0.000 2.221 223 K HA 0.679 4.969 4.320 -0.050 0.000 0.243 223 K C 0.444 177.086 176.600 0.071 0.000 0.968 223 K CA -0.127 56.211 56.287 0.084 0.000 0.846 223 K CB 1.332 33.899 32.500 0.111 0.000 1.141 223 K HN 0.404 nan 8.250 nan 0.000 0.434 224 T N -0.993 113.591 114.554 0.050 0.000 2.903 224 T HA 0.074 4.394 4.350 -0.050 0.000 0.314 224 T C 1.405 176.125 174.700 0.033 0.000 1.078 224 T CA -0.523 61.601 62.100 0.039 0.000 1.114 224 T CB 0.215 69.106 68.868 0.039 0.000 0.987 224 T HN 0.590 nan 8.240 nan 0.000 0.548 225 L N 0.571 121.810 121.223 0.026 0.000 2.275 225 L HA -0.011 4.299 4.340 -0.050 0.000 0.215 225 L C 3.090 180.027 176.870 0.111 0.000 1.119 225 L CA 1.155 56.000 54.840 0.009 0.000 0.790 225 L CB -0.570 41.421 42.059 -0.113 0.000 0.919 225 L HN 0.783 nan 8.230 nan 0.000 0.443 226 R N 0.753 121.332 120.500 0.132 0.000 2.073 226 R HA -0.153 4.157 4.340 -0.050 0.000 0.229 226 R C 2.018 178.300 176.300 -0.031 0.000 1.120 226 R CA 1.369 57.496 56.100 0.044 0.000 0.967 226 R CB -0.026 30.279 30.300 0.009 0.000 0.862 226 R HN 0.373 nan 8.270 nan 0.000 0.436 227 E N 0.237 120.431 120.200 -0.010 0.000 2.153 227 E HA -0.264 4.056 4.350 -0.050 0.000 0.194 227 E C 2.018 178.586 176.600 -0.053 0.000 0.988 227 E CA 1.274 57.667 56.400 -0.012 0.000 0.811 227 E CB -0.009 29.706 29.700 0.024 0.000 0.746 227 E HN 0.471 nan 8.360 nan 0.000 0.466 228 Q N 0.691 120.423 119.800 -0.114 0.000 2.046 228 Q HA -0.160 4.150 4.340 -0.050 0.000 0.200 228 Q C 2.182 177.972 176.000 -0.351 0.000 0.975 228 Q CA 1.411 57.008 55.803 -0.343 0.000 0.836 228 Q CB -0.137 28.349 28.738 -0.420 0.000 0.896 228 Q HN 0.228 nan 8.270 nan 0.000 0.428 229 A N 0.563 123.235 122.820 -0.247 0.000 1.908 229 A HA -0.273 4.018 4.320 -0.050 0.000 0.218 229 A C 1.964 179.533 177.584 -0.027 0.000 1.181 229 A CA 1.788 53.678 52.037 -0.245 0.000 0.627 229 A CB -0.621 18.133 19.000 -0.411 0.000 0.818 229 A HN 0.564 nan 8.150 nan 0.000 0.445 230 Q N -0.905 118.863 119.800 -0.054 0.000 2.050 230 Q HA -0.060 4.250 4.340 -0.050 0.000 0.202 230 Q C 2.387 178.397 176.000 0.018 0.000 0.980 230 Q CA 1.481 57.283 55.803 -0.002 0.000 0.840 230 Q CB -0.371 28.358 28.738 -0.016 0.000 0.898 230 Q HN 0.680 nan 8.270 nan 0.000 0.424 231 A N 0.795 123.613 122.820 -0.003 0.000 2.070 231 A HA -0.147 4.143 4.320 -0.050 0.000 0.220 231 A C 1.548 179.171 177.584 0.064 0.000 1.159 231 A CA 1.070 53.138 52.037 0.051 0.000 0.656 231 A CB -0.220 18.847 19.000 0.113 0.000 0.800 231 A HN 0.194 nan 8.150 nan 0.000 0.453 232 R N -1.197 119.307 120.500 0.006 0.000 2.391 232 R HA 0.272 4.583 4.340 -0.050 0.000 0.249 232 R C 1.019 177.340 176.300 0.036 0.000 0.957 232 R CA 0.433 56.556 56.100 0.039 0.000 1.093 232 R CB -0.098 30.181 30.300 -0.035 0.000 1.156 232 R HN 0.600 nan 8.270 nan 0.000 0.526 233 G N 0.397 109.219 108.800 0.036 0.000 2.143 233 G HA2 -0.321 3.609 3.960 -0.050 0.000 0.248 233 G HA3 -0.321 3.609 3.960 -0.050 0.000 0.248 233 G C -0.216 174.649 174.900 -0.058 0.000 0.991 233 G CA -0.165 44.924 45.100 -0.019 0.000 0.689 233 G HN 0.297 nan 8.290 nan 0.000 0.522 234 Y N 0.213 120.472 120.300 -0.068 0.000 2.314 234 Y HA 0.464 4.983 4.550 -0.052 0.000 0.334 234 Y C 1.314 177.169 175.900 -0.076 0.000 1.266 234 Y CA 0.096 58.149 58.100 -0.077 0.000 1.391 234 Y CB 0.720 39.118 38.460 -0.104 0.000 1.306 234 Y HN 0.206 nan 8.280 nan 0.000 0.558 235 Q N 2.579 122.431 119.800 0.086 0.000 2.430 235 Q HA 0.253 4.564 4.340 -0.050 0.000 0.245 235 Q C -1.349 174.652 176.000 0.001 0.000 1.021 235 Q CA -0.755 55.061 55.803 0.022 0.000 0.867 235 Q CB 0.900 29.637 28.738 -0.002 0.000 1.210 235 Q HN 0.377 nan 8.270 nan 0.000 0.487 236 L N 3.818 125.021 121.223 -0.034 0.000 2.319 236 L HA 0.315 4.625 4.340 -0.050 0.000 0.280 236 L C -0.925 175.878 176.870 -0.110 0.000 1.099 236 L CA 0.025 54.797 54.840 -0.112 0.000 0.828 236 L CB 1.131 43.109 42.059 -0.136 0.000 1.150 236 L HN 0.299 nan 8.230 nan 0.000 0.442 237 V N 4.536 124.353 119.914 -0.163 0.000 2.735 237 V HA 0.469 4.559 4.120 -0.050 0.000 0.310 237 V C 0.389 176.358 176.094 -0.208 0.000 1.061 237 V CA -0.146 62.089 62.300 -0.110 0.000 0.913 237 V CB 2.132 33.943 31.823 -0.021 0.000 1.005 237 V HN 0.929 nan 8.190 nan 0.000 0.428 238 S N 1.927 117.591 115.700 -0.059 0.000 2.554 238 S HA 0.212 4.652 4.470 -0.050 0.000 0.227 238 S C -0.110 174.640 174.600 0.250 0.000 1.050 238 S CA -0.011 58.164 58.200 -0.041 0.000 0.927 238 S CB 0.286 63.466 63.200 -0.033 0.000 0.859 238 S HN 1.000 nan 8.310 nan 0.000 0.494 239 D N -0.521 120.067 120.400 0.314 0.000 2.744 239 D HA 0.692 5.303 4.640 -0.050 0.000 0.304 239 D C 0.792 177.185 176.300 0.155 0.000 1.179 239 D CA -0.303 53.860 54.000 0.272 0.000 1.024 239 D CB 0.293 41.159 40.800 0.110 0.000 1.453 239 D HN -0.100 nan 8.370 nan 0.000 0.529 240 A N -0.014 122.787 122.820 -0.032 0.000 1.908 240 A HA 0.085 4.375 4.320 -0.050 0.000 0.218 240 A C 2.141 179.712 177.584 -0.022 0.000 1.181 240 A CA 2.745 54.726 52.037 -0.093 0.000 0.627 240 A CB -1.472 17.460 19.000 -0.113 0.000 0.818 240 A HN 0.708 nan 8.150 nan 0.000 0.445 241 A N -0.781 122.039 122.820 0.001 0.000 1.902 241 A HA -0.072 4.218 4.320 -0.050 0.000 0.217 241 A C 2.464 180.061 177.584 0.021 0.000 1.181 241 A CA 2.114 54.155 52.037 0.006 0.000 0.623 241 A CB -0.869 18.135 19.000 0.008 0.000 0.818 241 A HN 0.450 nan 8.150 nan 0.000 0.443 242 S N -0.631 115.096 115.700 0.046 0.000 2.368 242 S HA -0.120 4.320 4.470 -0.050 0.000 0.224 242 S C 1.884 176.520 174.600 0.059 0.000 1.029 242 S CA 1.372 59.602 58.200 0.049 0.000 0.988 242 S CB -0.422 62.813 63.200 0.059 0.000 0.838 242 S HN 0.518 nan 8.310 nan 0.000 0.462 243 L N 2.885 124.169 121.223 0.103 0.000 2.017 243 L HA -0.080 4.230 4.340 -0.050 0.000 0.208 243 L C 1.642 178.530 176.870 0.031 0.000 1.073 243 L CA 1.799 56.700 54.840 0.102 0.000 0.745 243 L CB -0.952 41.189 42.059 0.137 0.000 0.894 243 L HN 0.139 nan 8.230 nan 0.000 0.432 244 N N -0.208 118.495 118.700 0.005 0.000 2.223 244 N HA -0.158 4.552 4.740 -0.050 0.000 0.185 244 N C 1.980 177.486 175.510 -0.007 0.000 1.016 244 N CA 1.493 54.536 53.050 -0.012 0.000 0.863 244 N CB -0.519 37.955 38.487 -0.020 0.000 0.983 244 N HN 0.648 nan 8.380 nan 0.000 0.429 245 S N -0.199 115.501 115.700 0.000 0.000 2.507 245 S HA -0.003 4.437 4.470 -0.050 0.000 0.235 245 S C 0.841 175.438 174.600 -0.004 0.000 0.988 245 S CA -0.068 58.131 58.200 -0.001 0.000 0.944 245 S CB -0.412 62.789 63.200 0.002 0.000 0.762 245 S HN -0.050 nan 8.310 nan 0.000 0.526 246 V N 3.563 123.476 119.914 -0.002 0.000 2.479 246 V HA 0.173 4.264 4.120 -0.050 0.000 0.281 246 V C 1.780 177.865 176.094 -0.016 0.000 1.031 246 V CA 0.614 62.909 62.300 -0.008 0.000 1.038 246 V CB 0.559 32.380 31.823 -0.004 0.000 0.981 246 V HN 0.716 nan 8.190 nan 0.000 0.478 247 T N 1.206 115.750 114.554 -0.017 0.000 3.040 247 T HA 0.174 4.494 4.350 -0.050 0.000 0.252 247 T C 0.379 175.064 174.700 -0.025 0.000 1.064 247 T CA 0.370 62.459 62.100 -0.019 0.000 1.110 247 T CB 0.134 68.994 68.868 -0.014 0.000 0.921 247 T HN 0.814 nan 8.240 nan 0.000 0.480 248 E N -0.101 120.083 120.200 -0.027 0.000 2.430 248 E HA 0.677 4.997 4.350 -0.050 0.000 0.279 248 E C -1.854 174.723 176.600 -0.039 0.000 1.003 248 E CA -1.670 54.710 56.400 -0.033 0.000 0.801 248 E CB 1.763 31.447 29.700 -0.027 0.000 1.313 248 E HN 0.200 nan 8.360 nan 0.000 0.459 249 A N 1.870 124.662 122.820 -0.046 0.000 2.466 249 A HA 0.659 4.949 4.320 -0.050 0.000 0.284 249 A C -1.391 176.161 177.584 -0.052 0.000 1.049 249 A CA -0.559 51.447 52.037 -0.052 0.000 0.760 249 A CB 0.608 19.575 19.000 -0.055 0.000 1.274 249 A HN 0.804 nan 8.150 nan 0.000 0.412 250 N N 0.675 119.340 118.700 -0.059 0.000 3.364 250 N HA 0.299 5.009 4.740 -0.050 0.000 0.294 250 N C 0.286 175.750 175.510 -0.077 0.000 1.562 250 N CA -0.708 52.311 53.050 -0.051 0.000 0.862 250 N CB 0.340 38.806 38.487 -0.035 0.000 1.691 250 N HN 0.146 nan 8.380 nan 0.000 0.572 251 Q N -0.674 119.088 119.800 -0.062 0.000 2.291 251 Q HA -0.053 4.257 4.340 -0.050 0.000 0.205 251 Q C 0.827 176.765 176.000 -0.103 0.000 0.970 251 Q CA 1.625 57.379 55.803 -0.082 0.000 0.876 251 Q CB -0.250 28.461 28.738 -0.046 0.000 0.935 251 Q HN 0.591 nan 8.270 nan 0.000 0.455 252 Q N 0.303 120.055 119.800 -0.079 0.000 2.212 252 Q HA 0.043 4.353 4.340 -0.050 0.000 0.199 252 Q C 0.146 176.086 176.000 -0.100 0.000 0.950 252 Q CA 0.954 56.712 55.803 -0.074 0.000 0.863 252 Q CB 0.468 29.180 28.738 -0.044 0.000 0.944 252 Q HN 0.139 nan 8.270 nan 0.000 0.465 253 K N 0.977 121.313 120.400 -0.106 0.000 2.954 253 K HA 0.279 4.569 4.320 -0.050 0.000 0.171 253 K C -2.662 173.853 176.600 -0.140 0.000 1.079 253 K CA -1.460 54.759 56.287 -0.112 0.000 0.908 253 K CB 1.619 34.080 32.500 -0.065 0.000 1.142 253 K HN 0.018 nan 8.250 nan 0.000 0.613 254 P HA -0.006 nan 4.420 nan 0.000 0.271 254 P C -0.704 176.529 177.300 -0.111 0.000 1.216 254 P CA -0.565 62.382 63.100 -0.254 0.000 0.776 254 P CB 0.950 32.310 31.700 -0.567 0.000 0.881 255 L N 4.645 125.862 121.223 -0.010 0.000 2.275 255 L HA 0.491 4.801 4.340 -0.050 0.000 0.288 255 L C -0.950 175.975 176.870 0.093 0.000 1.046 255 L CA -0.624 54.239 54.840 0.038 0.000 0.805 255 L CB 0.677 42.737 42.059 0.002 0.000 1.193 255 L HN 0.202 nan 8.230 nan 0.000 0.426 256 L N 5.329 126.587 121.223 0.058 0.000 2.377 256 L HA 0.774 5.084 4.340 -0.050 0.000 0.270 256 L C -0.236 176.485 176.870 -0.247 0.000 0.991 256 L CA -0.044 54.750 54.840 -0.078 0.000 0.851 256 L CB 1.390 43.343 42.059 -0.177 0.000 1.218 256 L HN 0.685 nan 8.230 nan 0.000 0.420 257 G N 5.991 114.602 108.800 -0.315 0.000 2.384 257 G HA2 0.565 4.495 3.960 -0.050 0.000 0.316 257 G HA3 0.565 4.495 3.960 -0.050 0.000 0.316 257 G C -1.098 173.206 174.900 -0.993 0.000 1.160 257 G CA -0.424 44.264 45.100 -0.686 0.000 0.936 257 G HN 0.521 nan 8.290 nan 0.000 0.455 258 L N 2.935 123.564 121.223 -0.989 0.000 2.295 258 L HA 0.367 4.677 4.340 -0.050 0.000 0.281 258 L C -0.172 176.285 176.870 -0.688 0.000 1.018 258 L CA -0.707 53.711 54.840 -0.704 0.000 0.841 258 L CB 1.144 42.872 42.059 -0.552 0.000 1.218 258 L HN 0.529 nan 8.230 nan 0.000 0.424 259 F N 1.865 121.777 119.950 -0.063 0.000 2.664 259 F HA 0.524 5.021 4.527 -0.051 0.000 0.303 259 F C 0.923 176.711 175.800 -0.019 0.000 1.092 259 F CA -0.421 57.555 58.000 -0.040 0.000 1.305 259 F CB 0.436 39.415 39.000 -0.034 0.000 1.054 259 F HN 0.452 nan 8.300 nan 0.000 0.565 260 A N -0.776 122.100 122.820 0.093 0.000 2.590 260 A HA 0.392 4.682 4.320 -0.050 0.000 0.296 260 A C -0.191 177.426 177.584 0.055 0.000 1.050 260 A CA -0.729 51.357 52.037 0.081 0.000 0.697 260 A CB 0.084 19.147 19.000 0.104 0.000 1.277 260 A HN -0.001 nan 8.150 nan 0.000 0.411 261 D N 0.667 121.099 120.400 0.053 0.000 2.092 261 D HA 0.097 4.707 4.640 -0.050 0.000 0.193 261 D C 1.594 177.942 176.300 0.079 0.000 0.994 261 D CA 3.019 57.054 54.000 0.058 0.000 0.828 261 D CB 0.123 40.952 40.800 0.048 0.000 0.963 261 D HN 0.760 nan 8.370 nan 0.000 0.450 262 G N -0.837 108.010 108.800 0.079 0.000 3.392 262 G HA2 0.152 4.083 3.960 -0.050 0.000 0.188 262 G HA3 0.152 4.083 3.960 -0.050 0.000 0.188 262 G C 0.098 175.060 174.900 0.103 0.000 1.485 262 G CA -0.395 44.763 45.100 0.096 0.000 0.943 262 G HN 0.026 nan 8.290 nan 0.000 0.627 263 N N 0.236 119.001 118.700 0.109 0.000 2.399 263 N HA 0.234 4.944 4.740 -0.050 0.000 0.250 263 N C 0.122 175.697 175.510 0.109 0.000 1.272 263 N CA 0.079 53.197 53.050 0.113 0.000 0.928 263 N CB 0.788 39.354 38.487 0.130 0.000 1.158 263 N HN 0.251 nan 8.380 nan 0.000 0.463 264 M N 1.703 121.360 119.600 0.095 0.000 2.241 264 M HA 0.209 4.660 4.480 -0.050 0.000 0.335 264 M C -1.841 174.502 176.300 0.071 0.000 1.122 264 M CA -1.409 53.941 55.300 0.083 0.000 1.164 264 M CB 0.538 33.180 32.600 0.069 0.000 1.459 264 M HN 0.270 nan 8.290 nan 0.000 0.461 265 P HA 0.018 nan 4.420 nan 0.000 0.265 265 P C -0.793 176.516 177.300 0.014 0.000 1.187 265 P CA -0.034 63.106 63.100 0.067 0.000 0.766 265 P CB 0.084 31.815 31.700 0.051 0.000 0.820 266 V N 3.712 123.631 119.914 0.008 0.000 3.133 266 V HA 0.155 4.246 4.120 -0.050 0.000 0.305 266 V C 2.300 178.366 176.094 -0.046 0.000 1.084 266 V CA -0.261 61.971 62.300 -0.113 0.000 1.089 266 V CB 0.372 32.048 31.823 -0.244 0.000 1.073 266 V HN 0.617 nan 8.190 nan 0.000 0.477 267 R N 0.503 120.938 120.500 -0.108 0.000 2.062 267 R HA 0.010 4.320 4.340 -0.050 0.000 0.226 267 R C -0.200 176.193 176.300 0.155 0.000 1.125 267 R CA 0.972 57.016 56.100 -0.093 0.000 0.966 267 R CB 0.214 30.291 30.300 -0.370 0.000 0.861 267 R HN 0.669 nan 8.270 nan 0.000 0.433 268 W N 0.496 121.770 121.300 -0.042 0.000 2.706 268 W HA 0.491 5.129 4.660 -0.037 0.000 0.346 268 W C -0.592 175.915 176.519 -0.020 0.000 1.071 268 W CA -0.870 56.458 57.345 -0.028 0.000 1.206 268 W CB 0.685 30.118 29.460 -0.045 0.000 1.413 268 W HN -0.068 nan 8.180 nan 0.000 0.542 269 L N 1.461 122.811 121.223 0.212 0.000 2.319 269 L HA 1.018 5.329 4.340 -0.050 0.000 0.267 269 L C 0.472 177.384 176.870 0.069 0.000 1.011 269 L CA -0.870 54.044 54.840 0.123 0.000 0.818 269 L CB 2.061 44.175 42.059 0.092 0.000 1.316 269 L HN 0.531 nan 8.230 nan 0.000 0.432 270 G N 0.685 109.519 108.800 0.057 0.000 2.411 270 G HA2 0.417 4.347 3.960 -0.050 0.000 0.295 270 G HA3 0.417 4.347 3.960 -0.050 0.000 0.295 270 G C -3.196 171.722 174.900 0.031 0.000 1.542 270 G CA -0.605 44.513 45.100 0.030 0.000 0.814 270 G HN 0.300 nan 8.290 nan 0.000 0.557 271 P HA 0.242 nan 4.420 nan 0.000 0.272 271 P C -0.354 176.958 177.300 0.021 0.000 1.230 271 P CA -0.185 62.928 63.100 0.022 0.000 0.788 271 P CB 1.061 32.775 31.700 0.023 0.000 0.949 272 K N 0.496 120.902 120.400 0.011 0.000 2.098 272 K HA 0.601 4.891 4.320 -0.050 0.000 0.257 272 K C -0.022 176.587 176.600 0.016 0.000 0.999 272 K CA -0.904 55.379 56.287 -0.007 0.000 0.924 272 K CB 0.631 33.112 32.500 -0.032 0.000 1.028 272 K HN 0.429 nan 8.250 nan 0.000 0.466 273 A N 1.473 124.303 122.820 0.015 0.000 2.462 273 A HA 0.299 4.589 4.320 -0.050 0.000 0.243 273 A C 0.131 177.761 177.584 0.077 0.000 1.076 273 A CA 0.074 52.160 52.037 0.082 0.000 0.773 273 A CB -0.185 18.923 19.000 0.180 0.000 1.010 273 A HN 0.863 nan 8.150 nan 0.000 0.493 274 T N -1.091 113.524 114.554 0.101 0.000 2.865 274 T HA 0.483 4.803 4.350 -0.050 0.000 0.294 274 T C -0.617 174.191 174.700 0.180 0.000 1.119 274 T CA -0.577 61.599 62.100 0.127 0.000 1.007 274 T CB 0.712 69.642 68.868 0.104 0.000 1.225 274 T HN 0.624 nan 8.240 nan 0.000 0.515 275 Y N 1.914 122.269 120.300 0.091 0.000 2.677 275 Y HA 0.198 4.718 4.550 -0.050 0.000 0.335 275 Y C 0.939 176.968 175.900 0.216 0.000 1.162 275 Y CA 0.533 58.714 58.100 0.135 0.000 1.483 275 Y CB -1.051 37.494 38.460 0.143 0.000 1.209 275 Y HN 1.027 nan 8.280 nan 0.000 0.528 276 H N 1.473 120.336 119.070 -0.345 0.000 2.992 276 H HA -0.192 4.334 4.556 -0.049 0.000 0.266 276 H C 1.517 176.772 175.328 -0.122 0.000 1.200 276 H CA 0.764 56.623 56.048 -0.316 0.000 1.135 276 H CB -1.183 28.305 29.762 -0.456 0.000 1.282 276 H HN 0.845 nan 8.280 nan 0.000 0.351 277 G N 0.944 109.756 108.800 0.020 0.000 2.440 277 G HA2 -0.363 3.567 3.960 -0.050 0.000 0.218 277 G HA3 -0.363 3.567 3.960 -0.050 0.000 0.218 277 G C 1.783 176.695 174.900 0.021 0.000 1.154 277 G CA 0.855 45.977 45.100 0.037 0.000 0.767 277 G HN 0.695 nan 8.290 nan 0.000 0.552 278 N N 1.623 120.322 118.700 -0.001 0.000 2.272 278 N HA -0.138 4.572 4.740 -0.050 0.000 0.185 278 N C 2.113 177.623 175.510 -0.001 0.000 1.014 278 N CA 1.909 54.958 53.050 -0.003 0.000 0.870 278 N CB -0.353 38.121 38.487 -0.022 0.000 0.975 278 N HN 0.650 nan 8.380 nan 0.000 0.433 279 I N -4.208 116.362 120.570 0.001 0.000 3.883 279 I HA 0.297 4.437 4.170 -0.050 0.000 0.305 279 I C 0.424 176.554 176.117 0.022 0.000 1.247 279 I CA 0.171 61.479 61.300 0.014 0.000 1.350 279 I CB 0.140 38.155 38.000 0.026 0.000 1.194 279 I HN -0.314 nan 8.210 nan 0.000 0.441 280 D N 1.424 121.842 120.400 0.030 0.000 2.340 280 D HA 0.163 4.773 4.640 -0.050 0.000 0.220 280 D C 0.022 176.333 176.300 0.019 0.000 1.039 280 D CA 0.797 54.809 54.000 0.021 0.000 0.866 280 D CB 0.341 41.151 40.800 0.017 0.000 0.913 280 D HN 0.143 nan 8.370 nan 0.000 0.523 281 K N 0.505 120.918 120.400 0.022 0.000 2.426 281 K HA 0.389 4.679 4.320 -0.050 0.000 0.251 281 K C -2.542 174.069 176.600 0.019 0.000 0.941 281 K CA -2.174 54.126 56.287 0.022 0.000 0.808 281 K CB 1.964 34.481 32.500 0.029 0.000 1.265 281 K HN -0.228 nan 8.250 nan 0.000 0.432 282 P HA 0.098 nan 4.420 nan 0.000 0.269 282 P C -0.921 176.391 177.300 0.021 0.000 1.215 282 P CA -0.417 62.692 63.100 0.015 0.000 0.780 282 P CB 0.702 32.409 31.700 0.011 0.000 0.898 283 A N 2.597 125.429 122.820 0.020 0.000 2.520 283 A HA 0.251 4.541 4.320 -0.050 0.000 0.245 283 A C 0.378 177.983 177.584 0.034 0.000 1.072 283 A CA -0.306 51.748 52.037 0.029 0.000 0.761 283 A CB -0.291 18.723 19.000 0.023 0.000 1.004 283 A HN 0.395 nan 8.150 nan 0.000 0.499 284 V N 2.582 122.527 119.914 0.051 0.000 2.686 284 V HA 0.450 4.541 4.120 -0.050 0.000 0.295 284 V C 0.605 176.751 176.094 0.088 0.000 1.057 284 V CA -0.003 62.330 62.300 0.054 0.000 1.012 284 V CB 1.660 33.513 31.823 0.050 0.000 1.006 284 V HN 0.934 nan 8.190 nan 0.000 0.477 285 T N 3.079 117.667 114.554 0.056 0.000 2.840 285 T HA 0.292 4.612 4.350 -0.050 0.000 0.287 285 T C -0.302 174.396 174.700 -0.003 0.000 0.991 285 T CA -0.324 61.814 62.100 0.065 0.000 0.964 285 T CB 0.786 69.653 68.868 -0.001 0.000 0.954 285 T HN 0.754 nan 8.240 nan 0.000 0.438 286 c N 2.805 121.382 118.600 -0.038 0.000 2.662 286 c HA 0.581 5.121 4.570 -0.050 0.000 0.420 286 c C 1.373 175.281 174.090 -0.303 0.000 1.314 286 c CA -0.452 55.740 56.329 -0.228 0.000 1.963 286 c CB -0.121 42.106 42.510 -0.472 0.000 2.686 286 c HN 0.893 nan 8.230 nan 0.000 0.609 287 T N 2.778 117.212 114.554 -0.200 0.000 2.888 287 T HA 0.508 4.828 4.350 -0.050 0.000 0.284 287 T C -2.800 171.843 174.700 -0.094 0.000 1.017 287 T CA -1.571 60.441 62.100 -0.148 0.000 1.022 287 T CB 1.212 70.047 68.868 -0.055 0.000 1.013 287 T HN 0.417 nan 8.240 nan 0.000 0.465 288 P HA 0.192 nan 4.420 nan 0.000 0.271 288 P C -0.772 176.597 177.300 0.116 0.000 1.216 288 P CA -0.395 62.772 63.100 0.112 0.000 0.776 288 P CB 0.303 32.060 31.700 0.094 0.000 0.881 289 N N 4.858 123.657 118.700 0.164 0.000 2.399 289 N HA 0.040 4.751 4.740 -0.050 0.000 0.259 289 N C -1.297 174.262 175.510 0.082 0.000 1.160 289 N CA -2.140 50.979 53.050 0.115 0.000 0.946 289 N CB 0.071 38.629 38.487 0.119 0.000 1.156 289 N HN 0.242 nan 8.380 nan 0.000 0.489 290 P HA -0.165 nan 4.420 nan 0.000 0.221 290 P C 0.720 178.044 177.300 0.040 0.000 1.145 290 P CA 0.923 64.050 63.100 0.045 0.000 0.795 290 P CB 0.499 32.220 31.700 0.035 0.000 0.775 291 Q N -0.600 119.228 119.800 0.046 0.000 2.541 291 Q HA -0.015 4.295 4.340 -0.050 0.000 0.215 291 Q C 0.824 176.846 176.000 0.035 0.000 0.977 291 Q CA 0.478 56.306 55.803 0.041 0.000 0.934 291 Q CB -0.622 28.147 28.738 0.051 0.000 0.988 291 Q HN -0.050 nan 8.270 nan 0.000 0.521 292 R N 1.848 122.370 120.500 0.036 0.000 3.268 292 R HA 0.119 4.429 4.340 -0.050 0.000 0.217 292 R C -0.789 175.517 176.300 0.010 0.000 1.568 292 R CA -0.101 56.012 56.100 0.021 0.000 1.322 292 R CB -0.758 29.561 30.300 0.032 0.000 1.280 292 R HN 0.314 nan 8.270 nan 0.000 0.667 293 N N 0.496 119.197 118.700 0.003 0.000 2.354 293 N HA -0.044 4.667 4.740 -0.050 0.000 0.246 293 N C 0.675 176.173 175.510 -0.020 0.000 1.285 293 N CA -0.241 52.808 53.050 -0.003 0.000 0.925 293 N CB 0.730 39.217 38.487 -0.000 0.000 1.174 293 N HN 0.191 nan 8.380 nan 0.000 0.478 294 D N -0.617 119.772 120.400 -0.019 0.000 2.347 294 D HA -0.043 4.567 4.640 -0.050 0.000 0.213 294 D C 1.301 177.575 176.300 -0.043 0.000 0.985 294 D CA 0.570 54.552 54.000 -0.030 0.000 0.879 294 D CB 0.030 40.818 40.800 -0.019 0.000 0.919 294 D HN 0.521 nan 8.370 nan 0.000 0.526 295 S N -1.073 114.608 115.700 -0.033 0.000 2.558 295 S HA 0.078 4.518 4.470 -0.050 0.000 0.217 295 S C 0.622 175.191 174.600 -0.052 0.000 0.975 295 S CA -0.321 57.861 58.200 -0.030 0.000 0.912 295 S CB 0.391 63.588 63.200 -0.004 0.000 0.776 295 S HN -0.110 nan 8.310 nan 0.000 0.526 296 V N 4.729 124.595 119.914 -0.080 0.000 2.350 296 V HA 0.434 4.524 4.120 -0.050 0.000 0.285 296 V C -2.319 173.638 176.094 -0.228 0.000 1.014 296 V CA -2.246 59.975 62.300 -0.132 0.000 0.831 296 V CB 1.317 33.107 31.823 -0.054 0.000 1.000 296 V HN 0.253 nan 8.190 nan 0.000 0.433 297 P HA 0.093 nan 4.420 nan 0.000 0.267 297 P C 0.045 177.173 177.300 -0.286 0.000 1.200 297 P CA 0.270 63.127 63.100 -0.406 0.000 0.772 297 P CB 0.596 31.896 31.700 -0.668 0.000 0.855 298 T N -0.622 113.813 114.554 -0.198 0.000 2.927 298 T HA 0.181 4.501 4.350 -0.050 0.000 0.281 298 T C 1.260 175.876 174.700 -0.139 0.000 0.998 298 T CA -0.846 61.168 62.100 -0.144 0.000 1.019 298 T CB 0.708 69.509 68.868 -0.113 0.000 1.061 298 T HN 0.178 nan 8.240 nan 0.000 0.518 299 L N 1.595 122.749 121.223 -0.116 0.000 2.051 299 L HA -0.019 4.291 4.340 -0.050 0.000 0.214 299 L C 2.717 179.524 176.870 -0.104 0.000 1.076 299 L CA 2.591 57.370 54.840 -0.102 0.000 0.758 299 L CB -1.380 40.617 42.059 -0.103 0.000 0.890 299 L HN 0.948 nan 8.230 nan 0.000 0.433 300 A N -1.442 121.314 122.820 -0.106 0.000 1.898 300 A HA -0.235 4.055 4.320 -0.050 0.000 0.216 300 A C 2.185 179.711 177.584 -0.097 0.000 1.181 300 A CA 1.692 53.671 52.037 -0.097 0.000 0.620 300 A CB -0.537 18.411 19.000 -0.087 0.000 0.819 300 A HN 0.648 nan 8.150 nan 0.000 0.442 301 Q N -0.922 118.814 119.800 -0.107 0.000 2.119 301 Q HA -0.057 4.253 4.340 -0.050 0.000 0.201 301 Q C 2.132 178.059 176.000 -0.121 0.000 0.972 301 Q CA 1.535 57.270 55.803 -0.112 0.000 0.847 301 Q CB -0.253 28.409 28.738 -0.128 0.000 0.903 301 Q HN 0.696 nan 8.270 nan 0.000 0.433 302 M N -0.397 119.125 119.600 -0.130 0.000 2.319 302 M HA -0.106 4.345 4.480 -0.050 0.000 0.265 302 M C 1.897 178.139 176.300 -0.096 0.000 1.068 302 M CA 1.076 56.313 55.300 -0.104 0.000 1.118 302 M CB -0.119 32.435 32.600 -0.078 0.000 1.395 302 M HN 0.162 nan 8.290 nan 0.000 0.435 303 T N 0.187 114.679 114.554 -0.105 0.000 2.770 303 T HA -0.122 4.198 4.350 -0.050 0.000 0.263 303 T C 1.375 175.986 174.700 -0.148 0.000 1.039 303 T CA 1.206 63.234 62.100 -0.120 0.000 1.142 303 T CB -0.269 68.535 68.868 -0.106 0.000 0.868 303 T HN 0.307 nan 8.240 nan 0.000 0.435 304 D N 0.880 121.206 120.400 -0.125 0.000 2.092 304 D HA -0.095 4.515 4.640 -0.050 0.000 0.193 304 D C 2.235 178.447 176.300 -0.147 0.000 0.994 304 D CA 1.235 55.160 54.000 -0.125 0.000 0.828 304 D CB -0.205 40.543 40.800 -0.087 0.000 0.963 304 D HN 0.138 nan 8.370 nan 0.000 0.450 305 K N 1.015 121.341 120.400 -0.124 0.000 2.057 305 K HA -0.042 4.248 4.320 -0.050 0.000 0.207 305 K C 1.825 178.330 176.600 -0.158 0.000 1.049 305 K CA 1.451 57.668 56.287 -0.116 0.000 0.931 305 K CB -0.629 31.823 32.500 -0.080 0.000 0.714 305 K HN 0.042 nan 8.250 nan 0.000 0.440 306 A N 0.672 123.386 122.820 -0.176 0.000 1.902 306 A HA -0.124 4.166 4.320 -0.050 0.000 0.217 306 A C 2.258 179.600 177.584 -0.402 0.000 1.181 306 A CA 1.776 53.671 52.037 -0.236 0.000 0.623 306 A CB -0.686 18.192 19.000 -0.204 0.000 0.818 306 A HN 0.337 nan 8.150 nan 0.000 0.443 307 I N -0.613 119.694 120.570 -0.438 0.000 2.226 307 I HA -0.266 3.874 4.170 -0.050 0.000 0.245 307 I C 2.600 178.409 176.117 -0.514 0.000 1.100 307 I CA 1.802 62.709 61.300 -0.654 0.000 1.374 307 I CB -0.476 37.128 38.000 -0.660 0.000 1.057 307 I HN 0.568 nan 8.210 nan 0.000 0.413 308 E N 1.700 121.716 120.200 -0.307 0.000 2.038 308 E HA -0.238 4.082 4.350 -0.050 0.000 0.195 308 E C 2.389 178.881 176.600 -0.181 0.000 1.000 308 E CA 1.512 57.802 56.400 -0.183 0.000 0.803 308 E CB -0.078 29.552 29.700 -0.117 0.000 0.750 308 E HN 0.453 nan 8.360 nan 0.000 0.448 309 L N 0.515 121.619 121.223 -0.198 0.000 2.046 309 L HA -0.184 4.126 4.340 -0.050 0.000 0.208 309 L C 2.657 179.403 176.870 -0.206 0.000 1.077 309 L CA 0.878 55.619 54.840 -0.164 0.000 0.747 309 L CB -0.358 41.617 42.059 -0.139 0.000 0.896 309 L HN 0.256 nan 8.230 nan 0.000 0.432 310 L N -0.552 120.442 121.223 -0.381 0.000 2.240 310 L HA -0.087 4.223 4.340 -0.050 0.000 0.211 310 L C 2.716 179.392 176.870 -0.325 0.000 1.106 310 L CA 0.985 55.538 54.840 -0.478 0.000 0.793 310 L CB -0.537 40.923 42.059 -0.999 0.000 0.927 310 L HN 0.341 nan 8.230 nan 0.000 0.446 311 S N -0.526 115.003 115.700 -0.286 0.000 2.481 311 S HA -0.123 4.317 4.470 -0.050 0.000 0.231 311 S C 1.662 176.332 174.600 0.115 0.000 0.996 311 S CA 0.506 58.759 58.200 0.089 0.000 0.942 311 S CB -0.294 62.984 63.200 0.130 0.000 0.768 311 S HN 0.385 nan 8.310 nan 0.000 0.520 312 K N 1.800 122.217 120.400 0.029 0.000 2.555 312 K HA 0.119 4.409 4.320 -0.050 0.000 0.193 312 K C 0.389 177.023 176.600 0.055 0.000 1.032 312 K CA 0.044 56.354 56.287 0.038 0.000 1.004 312 K CB -0.169 32.334 32.500 0.004 0.000 0.804 312 K HN 0.343 nan 8.250 nan 0.000 0.496 313 N N 1.608 120.361 118.700 0.089 0.000 2.457 313 N HA -0.008 4.703 4.740 -0.050 0.000 0.250 313 N C 0.395 175.973 175.510 0.114 0.000 0.982 313 N CA 0.106 53.213 53.050 0.095 0.000 0.941 313 N CB 1.108 39.662 38.487 0.112 0.000 1.120 313 N HN -0.058 nan 8.380 nan 0.000 0.505 314 E N 2.951 123.199 120.200 0.080 0.000 2.097 314 E HA -0.233 4.088 4.350 -0.050 0.000 0.196 314 E C 1.153 177.795 176.600 0.070 0.000 1.000 314 E CA 1.380 57.823 56.400 0.072 0.000 0.804 314 E CB 0.117 29.847 29.700 0.049 0.000 0.740 314 E HN 0.575 nan 8.360 nan 0.000 0.454 315 K N 0.067 120.507 120.400 0.066 0.000 2.097 315 K HA -0.078 4.212 4.320 -0.050 0.000 0.206 315 K C 0.742 177.379 176.600 0.061 0.000 1.049 315 K CA 1.258 57.578 56.287 0.055 0.000 0.933 315 K CB -0.054 32.476 32.500 0.050 0.000 0.717 315 K HN 0.255 nan 8.250 nan 0.000 0.442 316 G N -1.854 107.009 108.800 0.105 0.000 2.334 316 G HA2 0.244 4.174 3.960 -0.050 0.000 0.315 316 G HA3 0.244 4.174 3.960 -0.050 0.000 0.315 316 G C -1.301 173.725 174.900 0.210 0.000 1.284 316 G CA -0.557 44.602 45.100 0.099 0.000 0.985 316 G HN 0.520 nan 8.290 nan 0.000 0.504 317 F N -2.186 117.813 119.950 0.082 0.000 2.741 317 F HA 0.836 5.320 4.527 -0.072 0.000 0.311 317 F C -1.694 174.186 175.800 0.133 0.000 1.149 317 F CA -2.045 56.010 58.000 0.091 0.000 0.930 317 F CB 1.338 40.364 39.000 0.043 0.000 1.312 317 F HN 1.066 nan 8.300 nan 0.000 0.450 318 F N 3.908 124.039 119.950 0.302 0.000 2.507 318 F HA 0.841 5.358 4.527 -0.017 0.000 0.325 318 F C -2.101 173.883 175.800 0.307 0.000 1.116 318 F CA -1.209 56.904 58.000 0.188 0.000 0.930 318 F CB 1.799 40.849 39.000 0.084 0.000 1.146 318 F HN 0.764 nan 8.300 nan 0.000 0.447 319 L N 5.674 126.573 121.223 -0.541 0.000 2.431 319 L HA 0.518 4.828 4.340 -0.050 0.000 0.266 319 L C -1.664 174.816 176.870 -0.650 0.000 0.978 319 L CA -0.302 54.311 54.840 -0.377 0.000 0.822 319 L CB 2.165 44.188 42.059 -0.061 0.000 1.310 319 L HN 0.770 nan 8.230 nan 0.000 0.409 320 Q N 3.531 123.116 119.800 -0.358 0.000 2.331 320 Q HA 0.753 5.063 4.340 -0.050 0.000 0.267 320 Q C -2.001 173.946 176.000 -0.088 0.000 1.006 320 Q CA -0.722 54.957 55.803 -0.206 0.000 0.818 320 Q CB 2.049 30.815 28.738 0.046 0.000 1.276 320 Q HN 0.637 nan 8.270 nan 0.000 0.450 321 V N 3.719 123.574 119.914 -0.099 0.000 2.495 321 V HA 0.445 4.535 4.120 -0.050 0.000 0.298 321 V C -0.682 175.381 176.094 -0.053 0.000 1.031 321 V CA -0.670 61.589 62.300 -0.068 0.000 0.871 321 V CB 1.700 33.470 31.823 -0.089 0.000 0.988 321 V HN 0.817 nan 8.190 nan 0.000 0.432 322 E N 2.823 123.012 120.200 -0.019 0.000 2.191 322 E HA 0.585 4.906 4.350 -0.050 0.000 0.263 322 E C -0.237 176.354 176.600 -0.015 0.000 0.881 322 E CA -0.580 55.818 56.400 -0.003 0.000 0.757 322 E CB 1.954 31.686 29.700 0.054 0.000 1.147 322 E HN 0.854 nan 8.360 nan 0.000 0.414 323 G N 2.611 111.390 108.800 -0.036 0.000 2.741 323 G HA2 0.547 4.477 3.960 -0.050 0.000 0.336 323 G HA3 0.547 4.477 3.960 -0.050 0.000 0.336 323 G C -0.297 174.585 174.900 -0.031 0.000 1.022 323 G CA -0.187 44.880 45.100 -0.054 0.000 1.193 323 G HN 0.410 nan 8.290 nan 0.000 0.455 324 A N 2.206 125.022 122.820 -0.007 0.000 3.474 324 A HA 0.482 4.773 4.320 -0.050 0.000 0.251 324 A C 1.258 178.851 177.584 0.016 0.000 1.062 324 A CA 0.255 52.303 52.037 0.019 0.000 0.945 324 A CB -0.137 18.907 19.000 0.074 0.000 1.296 324 A HN 1.067 nan 8.150 nan 0.000 0.592 325 S N 0.153 115.834 115.700 -0.032 0.000 2.555 325 S HA 0.060 4.500 4.470 -0.050 0.000 0.230 325 S C 0.978 175.550 174.600 -0.047 0.000 0.978 325 S CA 0.431 58.613 58.200 -0.029 0.000 0.934 325 S CB -0.942 62.214 63.200 -0.074 0.000 0.766 325 S HN 0.665 nan 8.310 nan 0.000 0.533 326 I N 0.590 121.117 120.570 -0.073 0.000 3.194 326 I HA 0.349 4.489 4.170 -0.050 0.000 0.283 326 I C 0.853 177.061 176.117 0.151 0.000 1.199 326 I CA -0.549 60.722 61.300 -0.050 0.000 1.328 326 I CB 0.126 38.092 38.000 -0.057 0.000 1.404 326 I HN 0.067 nan 8.210 nan 0.000 0.618 327 D N 0.645 121.200 120.400 0.259 0.000 2.602 327 D HA 0.457 5.067 4.640 -0.050 0.000 0.228 327 D C -0.384 175.990 176.300 0.124 0.000 1.202 327 D CA -0.323 53.795 54.000 0.196 0.000 1.084 327 D CB 1.275 42.181 40.800 0.177 0.000 1.204 327 D HN 0.366 nan 8.370 nan 0.000 0.629 328 K N -0.215 120.233 120.400 0.080 0.000 2.296 328 K HA 0.253 4.544 4.320 -0.050 0.000 0.243 328 K C -0.527 176.080 176.600 0.011 0.000 1.082 328 K CA -0.628 55.688 56.287 0.049 0.000 0.929 328 K CB 0.141 32.666 32.500 0.041 0.000 1.353 328 K HN 0.245 nan 8.250 nan 0.000 0.536 329 Q N 1.631 121.428 119.800 -0.005 0.000 2.815 329 Q HA -0.019 4.292 4.340 -0.050 0.000 0.235 329 Q C -0.498 175.476 176.000 -0.043 0.000 1.354 329 Q CA 0.453 56.245 55.803 -0.019 0.000 0.953 329 Q CB 0.013 28.739 28.738 -0.020 0.000 1.613 329 Q HN 0.377 nan 8.270 nan 0.000 0.572 330 D N 0.103 120.459 120.400 -0.073 0.000 2.995 330 D HA 0.001 4.611 4.640 -0.050 0.000 0.289 330 D C 0.821 177.072 176.300 -0.081 0.000 1.116 330 D CA 0.666 54.600 54.000 -0.110 0.000 0.994 330 D CB 0.124 40.809 40.800 -0.192 0.000 1.209 330 D HN 0.626 nan 8.370 nan 0.000 0.458 331 H N 1.163 120.221 119.070 -0.020 0.000 2.265 331 H HA -0.061 4.467 4.556 -0.047 0.000 0.293 331 H C 1.632 176.920 175.328 -0.067 0.000 1.089 331 H CA 1.655 57.685 56.048 -0.030 0.000 1.244 331 H CB -0.070 29.682 29.762 -0.017 0.000 1.355 331 H HN 0.238 nan 8.280 nan 0.000 0.485 332 A N 0.634 123.491 122.820 0.062 0.000 5.395 332 A HA -0.352 3.938 4.320 -0.050 0.000 0.332 332 A C 1.602 179.076 177.584 -0.183 0.000 1.754 332 A CA 1.452 53.459 52.037 -0.051 0.000 0.716 332 A CB -1.879 17.082 19.000 -0.064 0.000 1.411 332 A HN 0.898 nan 8.150 nan 0.000 0.398 333 A N 0.571 123.218 122.820 -0.289 0.000 2.810 333 A HA 0.402 4.692 4.320 -0.050 0.000 0.247 333 A C 0.502 177.721 177.584 -0.608 0.000 1.576 333 A CA 0.767 52.397 52.037 -0.678 0.000 1.294 333 A CB -1.052 17.627 19.000 -0.536 0.000 0.976 333 A HN 0.669 nan 8.150 nan 0.000 0.631 334 N N 0.862 119.371 118.700 -0.320 0.000 2.609 334 N HA 0.219 4.929 4.740 -0.050 0.000 0.234 334 N C -2.226 173.279 175.510 -0.008 0.000 1.001 334 N CA -1.689 51.292 53.050 -0.115 0.000 0.926 334 N CB 1.437 39.914 38.487 -0.017 0.000 1.130 334 N HN 0.014 nan 8.380 nan 0.000 0.510 335 P HA -0.094 nan 4.420 nan 0.000 0.214 335 P C 1.498 178.836 177.300 0.063 0.000 1.163 335 P CA 0.894 64.104 63.100 0.183 0.000 0.889 335 P CB 0.342 32.162 31.700 0.200 0.000 0.790 336 c N -0.831 117.792 118.600 0.037 0.000 2.398 336 c HA -0.122 4.418 4.570 -0.050 0.000 0.276 336 c C 2.965 177.128 174.090 0.121 0.000 1.222 336 c CA 2.006 58.366 56.329 0.051 0.000 1.746 336 c CB -1.967 40.568 42.510 0.043 0.000 2.039 336 c HN 0.321 nan 8.230 nan 0.000 0.470 337 G N -1.646 107.192 108.800 0.063 0.000 2.421 337 G HA2 -0.224 3.706 3.960 -0.050 0.000 0.217 337 G HA3 -0.224 3.706 3.960 -0.050 0.000 0.217 337 G C 1.557 176.419 174.900 -0.064 0.000 1.143 337 G CA 0.805 45.901 45.100 -0.006 0.000 0.784 337 G HN 0.715 nan 8.290 nan 0.000 0.541 338 Q N -0.211 119.575 119.800 -0.023 0.000 2.083 338 Q HA 0.013 4.324 4.340 -0.050 0.000 0.198 338 Q C 2.492 178.464 176.000 -0.047 0.000 0.969 338 Q CA 0.844 56.629 55.803 -0.030 0.000 0.838 338 Q CB -0.165 28.598 28.738 0.042 0.000 0.900 338 Q HN 0.524 nan 8.270 nan 0.000 0.436 339 I N 0.188 120.750 120.570 -0.013 0.000 2.202 339 I HA -0.172 3.968 4.170 -0.050 0.000 0.242 339 I C 2.311 178.293 176.117 -0.224 0.000 1.091 339 I CA 1.110 62.396 61.300 -0.023 0.000 1.368 339 I CB -0.613 37.417 38.000 0.050 0.000 1.058 339 I HN 0.369 nan 8.210 nan 0.000 0.410 340 G N 0.229 108.832 108.800 -0.329 0.000 2.479 340 G HA2 -0.302 3.628 3.960 -0.050 0.000 0.220 340 G HA3 -0.302 3.628 3.960 -0.050 0.000 0.220 340 G C 1.494 176.030 174.900 -0.607 0.000 1.115 340 G CA 0.878 45.398 45.100 -0.967 0.000 0.757 340 G HN 0.347 nan 8.290 nan 0.000 0.560 341 E N 0.502 120.495 120.200 -0.345 0.000 2.107 341 E HA -0.057 4.263 4.350 -0.050 0.000 0.191 341 E C 2.515 178.960 176.600 -0.259 0.000 0.982 341 E CA 1.542 57.785 56.400 -0.262 0.000 0.809 341 E CB -0.412 29.182 29.700 -0.177 0.000 0.756 341 E HN 0.305 nan 8.360 nan 0.000 0.459 342 T N -0.395 114.006 114.554 -0.256 0.000 2.904 342 T HA -0.046 4.274 4.350 -0.050 0.000 0.267 342 T C 1.814 176.277 174.700 -0.396 0.000 1.059 342 T CA 1.005 62.935 62.100 -0.283 0.000 1.137 342 T CB -0.103 68.636 68.868 -0.215 0.000 0.879 342 T HN -0.004 nan 8.240 nan 0.000 0.467 343 V N 1.713 121.393 119.914 -0.390 0.000 2.453 343 V HA -0.129 3.961 4.120 -0.050 0.000 0.247 343 V C 2.371 178.270 176.094 -0.325 0.000 1.048 343 V CA 1.557 63.642 62.300 -0.359 0.000 1.049 343 V CB -0.514 31.042 31.823 -0.444 0.000 0.672 343 V HN 0.348 nan 8.190 nan 0.000 0.457 344 D N -0.106 120.092 120.400 -0.336 0.000 2.104 344 D HA -0.179 4.431 4.640 -0.050 0.000 0.194 344 D C 1.921 178.090 176.300 -0.219 0.000 0.994 344 D CA 1.287 55.135 54.000 -0.253 0.000 0.830 344 D CB -0.271 40.389 40.800 -0.234 0.000 0.959 344 D HN 0.293 nan 8.370 nan 0.000 0.452 345 L N 0.703 121.783 121.223 -0.238 0.000 2.017 345 L HA -0.160 4.151 4.340 -0.050 0.000 0.208 345 L C 1.743 178.467 176.870 -0.244 0.000 1.073 345 L CA 1.861 56.570 54.840 -0.218 0.000 0.745 345 L CB -0.691 41.236 42.059 -0.219 0.000 0.894 345 L HN -0.033 nan 8.230 nan 0.000 0.432 346 D N -0.875 119.322 120.400 -0.338 0.000 2.158 346 D HA -0.244 4.366 4.640 -0.050 0.000 0.197 346 D C 1.953 178.133 176.300 -0.200 0.000 0.995 346 D CA 1.688 55.480 54.000 -0.348 0.000 0.846 346 D CB 0.019 40.495 40.800 -0.540 0.000 0.941 346 D HN 0.545 nan 8.370 nan 0.000 0.456 347 E N -0.131 119.970 120.200 -0.166 0.000 2.047 347 E HA -0.153 4.168 4.350 -0.050 0.000 0.191 347 E C 2.244 178.781 176.600 -0.104 0.000 0.987 347 E CA 0.929 57.264 56.400 -0.109 0.000 0.799 347 E CB -0.235 29.407 29.700 -0.098 0.000 0.752 347 E HN 0.388 nan 8.360 nan 0.000 0.449 348 A N 1.171 123.919 122.820 -0.120 0.000 1.908 348 A HA -0.158 4.133 4.320 -0.050 0.000 0.218 348 A C 2.521 180.047 177.584 -0.097 0.000 1.181 348 A CA 1.270 53.244 52.037 -0.105 0.000 0.627 348 A CB -0.720 18.212 19.000 -0.113 0.000 0.818 348 A HN 0.121 nan 8.150 nan 0.000 0.445 349 V N -0.141 119.703 119.914 -0.116 0.000 2.490 349 V HA -0.303 3.787 4.120 -0.050 0.000 0.250 349 V C 2.622 178.662 176.094 -0.089 0.000 1.061 349 V CA 2.177 64.413 62.300 -0.106 0.000 1.064 349 V CB -0.832 30.910 31.823 -0.135 0.000 0.670 349 V HN 0.632 nan 8.190 nan 0.000 0.461 350 Q N -0.531 119.215 119.800 -0.089 0.000 2.050 350 Q HA -0.194 4.117 4.340 -0.050 0.000 0.202 350 Q C 2.594 178.569 176.000 -0.042 0.000 0.980 350 Q CA 1.349 57.111 55.803 -0.069 0.000 0.840 350 Q CB -0.193 28.511 28.738 -0.057 0.000 0.898 350 Q HN 0.481 nan 8.270 nan 0.000 0.424 351 R N 0.420 120.900 120.500 -0.035 0.000 2.083 351 R HA -0.121 4.189 4.340 -0.050 0.000 0.237 351 R C 2.123 178.444 176.300 0.036 0.000 1.137 351 R CA 1.463 57.559 56.100 -0.006 0.000 0.951 351 R CB -1.299 28.983 30.300 -0.031 0.000 0.851 351 R HN 0.303 nan 8.270 nan 0.000 0.434 352 A N 1.355 124.183 122.820 0.013 0.000 1.883 352 A HA -0.108 4.183 4.320 -0.050 0.000 0.217 352 A C 2.469 180.109 177.584 0.094 0.000 1.186 352 A CA 1.306 53.383 52.037 0.066 0.000 0.624 352 A CB -0.641 18.367 19.000 0.013 0.000 0.822 352 A HN 0.208 nan 8.150 nan 0.000 0.444 353 L N -0.781 120.431 121.223 -0.018 0.000 2.093 353 L HA -0.200 4.110 4.340 -0.050 0.000 0.208 353 L C 2.609 179.422 176.870 -0.096 0.000 1.085 353 L CA 1.619 56.379 54.840 -0.133 0.000 0.755 353 L CB -0.669 41.255 42.059 -0.225 0.000 0.904 353 L HN 0.503 nan 8.230 nan 0.000 0.435 354 E N -0.280 119.907 120.200 -0.023 0.000 2.077 354 E HA -0.260 4.060 4.350 -0.050 0.000 0.193 354 E C 1.994 178.626 176.600 0.053 0.000 0.989 354 E CA 1.438 57.840 56.400 0.003 0.000 0.800 354 E CB -0.207 29.507 29.700 0.023 0.000 0.746 354 E HN 0.388 nan 8.360 nan 0.000 0.452 355 F N 1.620 121.564 119.950 -0.010 0.000 2.113 355 F HA -0.085 4.394 4.527 -0.081 0.000 0.297 355 F C 2.253 178.083 175.800 0.050 0.000 1.103 355 F CA 1.410 59.427 58.000 0.027 0.000 1.248 355 F CB -0.363 38.666 39.000 0.049 0.000 0.999 355 F HN -0.062 nan 8.300 nan 0.000 0.475 356 A N 0.478 123.306 122.820 0.015 0.000 1.972 356 A HA -0.209 4.082 4.320 -0.050 0.000 0.219 356 A C 2.346 179.934 177.584 0.006 0.000 1.169 356 A CA 1.769 53.796 52.037 -0.017 0.000 0.635 356 A CB -0.866 18.270 19.000 0.226 0.000 0.810 356 A HN 0.510 nan 8.150 nan 0.000 0.446 357 K N 0.654 121.045 120.400 -0.014 0.000 2.025 357 K HA -0.187 4.103 4.320 -0.050 0.000 0.207 357 K C 1.944 178.528 176.600 -0.028 0.000 1.049 357 K CA 1.760 58.069 56.287 0.035 0.000 0.933 357 K CB -0.218 32.255 32.500 -0.044 0.000 0.714 357 K HN 0.611 nan 8.250 nan 0.000 0.438 358 K N -0.338 119.999 120.400 -0.105 0.000 2.366 358 K HA -0.040 4.250 4.320 -0.050 0.000 0.198 358 K C 1.822 178.319 176.600 -0.172 0.000 1.044 358 K CA 0.792 57.013 56.287 -0.110 0.000 0.973 358 K CB 0.233 32.680 32.500 -0.087 0.000 0.767 358 K HN 0.060 nan 8.250 nan 0.000 0.475 359 E N 1.270 121.285 120.200 -0.309 0.000 2.190 359 E HA -0.044 4.276 4.350 -0.050 0.000 0.191 359 E C 1.230 177.726 176.600 -0.173 0.000 0.978 359 E CA 1.045 57.248 56.400 -0.329 0.000 0.839 359 E CB 0.067 29.352 29.700 -0.693 0.000 0.787 359 E HN 0.485 nan 8.360 nan 0.000 0.473 360 G N 1.617 110.342 108.800 -0.124 0.000 2.196 360 G HA2 -0.281 3.649 3.960 -0.050 0.000 0.268 360 G HA3 -0.281 3.649 3.960 -0.050 0.000 0.268 360 G C 0.650 175.507 174.900 -0.072 0.000 0.975 360 G CA 0.788 45.849 45.100 -0.066 0.000 0.648 360 G HN 0.333 nan 8.290 nan 0.000 0.538 361 N N 0.073 118.726 118.700 -0.079 0.000 2.299 361 N HA 0.146 4.856 4.740 -0.050 0.000 0.246 361 N C -0.297 175.179 175.510 -0.056 0.000 1.254 361 N CA 0.302 53.316 53.050 -0.061 0.000 0.879 361 N CB 1.051 39.508 38.487 -0.049 0.000 1.214 361 N HN 0.284 nan 8.380 nan 0.000 0.510 362 T N 1.408 115.937 114.554 -0.041 0.000 2.823 362 T HA 0.368 4.689 4.350 -0.050 0.000 0.279 362 T C -0.419 174.296 174.700 0.025 0.000 0.998 362 T CA -0.451 61.646 62.100 -0.005 0.000 0.994 362 T CB 2.057 70.976 68.868 0.086 0.000 0.960 362 T HN -0.013 nan 8.240 nan 0.000 0.448 363 L N 5.175 126.401 121.223 0.006 0.000 2.255 363 L HA 0.621 4.931 4.340 -0.050 0.000 0.289 363 L C -0.938 175.961 176.870 0.048 0.000 1.046 363 L CA -0.317 54.535 54.840 0.020 0.000 0.816 363 L CB 0.560 42.624 42.059 0.008 0.000 1.197 363 L HN 0.404 nan 8.230 nan 0.000 0.427 364 V N 7.146 127.130 119.914 0.117 0.000 2.370 364 V HA 0.460 4.551 4.120 -0.050 0.000 0.279 364 V C 0.128 176.252 176.094 0.049 0.000 1.029 364 V CA -0.298 62.054 62.300 0.086 0.000 0.870 364 V CB 1.399 33.299 31.823 0.129 0.000 0.984 364 V HN 0.631 nan 8.190 nan 0.000 0.451 365 I N 5.306 125.865 120.570 -0.018 0.000 2.406 365 I HA 0.521 4.661 4.170 -0.050 0.000 0.290 365 I C -0.637 175.430 176.117 -0.083 0.000 0.999 365 I CA -0.630 60.644 61.300 -0.044 0.000 1.124 365 I CB 2.098 40.052 38.000 -0.077 0.000 1.289 365 I HN 0.274 nan 8.210 nan 0.000 0.441 366 V N 5.012 124.889 119.914 -0.062 0.000 2.495 366 V HA 0.727 4.817 4.120 -0.050 0.000 0.298 366 V C -0.099 175.953 176.094 -0.069 0.000 1.031 366 V CA -0.261 61.989 62.300 -0.083 0.000 0.871 366 V CB 1.828 33.609 31.823 -0.069 0.000 0.988 366 V HN 0.852 nan 8.190 nan 0.000 0.432 367 T N 2.572 117.068 114.554 -0.096 0.000 2.665 367 T HA 0.822 5.142 4.350 -0.050 0.000 0.303 367 T C -1.197 173.475 174.700 -0.048 0.000 1.334 367 T CA 0.393 62.474 62.100 -0.032 0.000 1.011 367 T CB 1.878 70.739 68.868 -0.011 0.000 1.573 367 T HN 1.095 nan 8.240 nan 0.000 0.492 368 A N 0.144 122.980 122.820 0.026 0.000 2.437 368 A HA 0.719 5.009 4.320 -0.050 0.000 0.292 368 A C 0.531 178.173 177.584 0.096 0.000 1.173 368 A CA 0.113 52.147 52.037 -0.006 0.000 0.785 368 A CB 1.070 20.020 19.000 -0.083 0.000 1.351 368 A HN 0.897 nan 8.150 nan 0.000 0.431 369 D N -1.055 119.411 120.400 0.109 0.000 2.380 369 D HA 0.053 4.663 4.640 -0.050 0.000 0.212 369 D C 0.234 176.545 176.300 0.019 0.000 1.021 369 D CA 1.024 55.177 54.000 0.255 0.000 0.884 369 D CB 0.107 41.142 40.800 0.391 0.000 1.001 369 D HN 0.727 nan 8.370 nan 0.000 0.506 370 H N -1.027 117.857 119.070 -0.311 0.000 2.969 370 H HA 0.583 5.110 4.556 -0.049 0.000 0.304 370 H C -1.854 173.212 175.328 -0.437 0.000 1.400 370 H CA -0.827 54.898 56.048 -0.538 0.000 1.182 370 H CB 1.048 30.344 29.762 -0.776 0.000 1.865 370 H HN 0.022 nan 8.280 nan 0.000 0.512 371 A N 1.313 123.809 122.820 -0.540 0.000 2.295 371 A HA 0.497 4.787 4.320 -0.050 0.000 0.318 371 A C -0.802 176.489 177.584 -0.489 0.000 1.134 371 A CA -0.520 51.245 52.037 -0.454 0.000 0.827 371 A CB 0.272 19.178 19.000 -0.156 0.000 1.136 371 A HN 0.736 nan 8.150 nan 0.000 0.493 372 H N 0.161 119.087 119.070 -0.240 0.000 2.472 372 H HA 0.476 5.001 4.556 -0.052 0.000 0.335 372 H C 1.009 176.343 175.328 0.010 0.000 1.136 372 H CA 0.275 56.298 56.048 -0.042 0.000 1.264 372 H CB 1.774 31.542 29.762 0.010 0.000 1.486 372 H HN 0.734 nan 8.280 nan 0.000 0.517 373 A N 2.158 125.105 122.820 0.211 0.000 2.252 373 A HA 0.009 4.299 4.320 -0.050 0.000 0.207 373 A C 0.729 178.351 177.584 0.064 0.000 1.194 373 A CA 0.182 52.292 52.037 0.122 0.000 0.809 373 A CB -0.764 18.316 19.000 0.133 0.000 0.814 373 A HN 0.639 nan 8.150 nan 0.000 0.482 374 S N -0.706 115.019 115.700 0.042 0.000 2.579 374 S HA 0.476 4.917 4.470 -0.050 0.000 0.275 374 S C -0.280 174.200 174.600 -0.199 0.000 1.345 374 S CA -0.237 57.805 58.200 -0.262 0.000 1.031 374 S CB 0.871 63.809 63.200 -0.436 0.000 0.892 374 S HN 0.534 nan 8.310 nan 0.000 0.529 375 Q N 0.288 119.929 119.800 -0.264 0.000 2.482 375 Q HA 0.484 4.794 4.340 -0.050 0.000 0.286 375 Q C -1.315 174.604 176.000 -0.135 0.000 1.007 375 Q CA -0.608 55.110 55.803 -0.141 0.000 0.801 375 Q CB 2.055 30.747 28.738 -0.077 0.000 1.455 375 Q HN 0.771 nan 8.270 nan 0.000 0.398 376 I N 2.470 122.996 120.570 -0.074 0.000 2.312 376 I HA 0.316 4.456 4.170 -0.050 0.000 0.291 376 I C -0.021 176.075 176.117 -0.034 0.000 1.031 376 I CA -0.616 60.657 61.300 -0.046 0.000 1.293 376 I CB 0.395 38.386 38.000 -0.015 0.000 1.403 376 I HN 0.293 nan 8.210 nan 0.000 0.484 377 V N 3.071 122.965 119.914 -0.033 0.000 3.113 377 V HA 0.849 4.939 4.120 -0.050 0.000 0.316 377 V C 0.356 176.441 176.094 -0.015 0.000 1.125 377 V CA -1.102 61.184 62.300 -0.024 0.000 1.026 377 V CB 1.546 33.352 31.823 -0.028 0.000 1.080 377 V HN 0.724 nan 8.190 nan 0.000 0.444 378 A N 1.347 124.159 122.820 -0.013 0.000 2.462 378 A HA 0.521 4.811 4.320 -0.050 0.000 0.243 378 A C -1.264 176.312 177.584 -0.013 0.000 1.076 378 A CA -0.773 51.258 52.037 -0.010 0.000 0.773 378 A CB -0.357 18.638 19.000 -0.008 0.000 1.010 378 A HN 0.838 nan 8.150 nan 0.000 0.493 379 P HA -0.167 nan 4.420 nan 0.000 0.218 379 P C 0.404 177.694 177.300 -0.016 0.000 1.146 379 P CA 1.762 64.856 63.100 -0.009 0.000 0.820 379 P CB 0.088 31.785 31.700 -0.005 0.000 0.778 380 D N -2.158 118.233 120.400 -0.015 0.000 2.587 380 D HA 0.013 4.623 4.640 -0.050 0.000 0.233 380 D C -0.362 175.924 176.300 -0.024 0.000 1.213 380 D CA -0.074 53.916 54.000 -0.017 0.000 0.827 380 D CB -0.993 39.802 40.800 -0.009 0.000 1.006 380 D HN -0.001 nan 8.370 nan 0.000 0.490 381 T N 0.705 115.239 114.554 -0.033 0.000 2.934 381 T HA -0.019 4.301 4.350 -0.050 0.000 0.321 381 T C 1.144 175.817 174.700 -0.044 0.000 1.080 381 T CA 0.211 62.289 62.100 -0.036 0.000 1.132 381 T CB 1.350 70.190 68.868 -0.047 0.000 1.039 381 T HN 0.192 nan 8.240 nan 0.000 0.543 382 K N 0.052 120.436 120.400 -0.026 0.000 2.438 382 K HA 0.345 4.635 4.320 -0.050 0.000 0.206 382 K C 0.675 177.274 176.600 -0.002 0.000 1.081 382 K CA -0.252 56.025 56.287 -0.016 0.000 1.053 382 K CB 0.984 33.486 32.500 0.003 0.000 0.908 382 K HN 0.634 nan 8.250 nan 0.000 0.556 383 A N 3.578 126.396 122.820 -0.003 0.000 2.322 383 A HA 0.343 4.633 4.320 -0.050 0.000 0.269 383 A C -2.113 175.495 177.584 0.041 0.000 1.094 383 A CA -1.054 50.995 52.037 0.020 0.000 0.807 383 A CB -0.314 18.696 19.000 0.017 0.000 1.047 383 A HN -0.004 nan 8.150 nan 0.000 0.487 384 P HA 0.520 nan 4.420 nan 0.000 0.276 384 P C 0.062 177.439 177.300 0.130 0.000 1.235 384 P CA 0.548 63.729 63.100 0.136 0.000 0.772 384 P CB 0.945 32.705 31.700 0.099 0.000 0.871 385 G N 1.672 110.597 108.800 0.208 0.000 2.361 385 G HA2 0.199 4.129 3.960 -0.050 0.000 0.305 385 G HA3 0.199 4.129 3.960 -0.050 0.000 0.305 385 G C -1.857 173.182 174.900 0.230 0.000 1.367 385 G CA -1.021 44.190 45.100 0.185 0.000 0.951 385 G HN 0.412 nan 8.290 nan 0.000 0.615 386 L N 1.806 123.155 121.223 0.209 0.000 2.410 386 L HA 0.599 4.909 4.340 -0.050 0.000 0.273 386 L C 1.337 178.325 176.870 0.197 0.000 1.144 386 L CA 0.288 55.251 54.840 0.206 0.000 0.863 386 L CB 0.495 42.661 42.059 0.179 0.000 1.140 386 L HN 0.976 nan 8.230 nan 0.000 0.463 387 T N 1.248 115.883 114.554 0.135 0.000 2.901 387 T HA 0.751 5.072 4.350 -0.050 0.000 0.293 387 T C -0.775 173.980 174.700 0.092 0.000 1.084 387 T CA -0.883 61.276 62.100 0.098 0.000 1.008 387 T CB 2.251 71.128 68.868 0.016 0.000 1.170 387 T HN 0.517 nan 8.240 nan 0.000 0.509 388 Q N 0.057 119.909 119.800 0.086 0.000 2.352 388 Q HA 0.598 4.908 4.340 -0.050 0.000 0.270 388 Q C -1.787 174.250 176.000 0.062 0.000 1.006 388 Q CA -0.906 54.943 55.803 0.077 0.000 0.880 388 Q CB 2.164 30.965 28.738 0.104 0.000 1.392 388 Q HN 1.166 nan 8.270 nan 0.000 0.401 389 A N 3.847 126.697 122.820 0.051 0.000 2.310 389 A HA 0.786 5.076 4.320 -0.050 0.000 0.299 389 A C -1.132 176.496 177.584 0.073 0.000 1.147 389 A CA -0.354 51.713 52.037 0.050 0.000 0.818 389 A CB 0.513 19.532 19.000 0.033 0.000 1.096 389 A HN 0.660 nan 8.150 nan 0.000 0.495 390 L N 1.523 122.806 121.223 0.100 0.000 2.370 390 L HA 0.375 4.685 4.340 -0.050 0.000 0.266 390 L C -0.440 176.512 176.870 0.137 0.000 1.002 390 L CA -0.643 54.297 54.840 0.168 0.000 0.818 390 L CB 2.330 44.554 42.059 0.276 0.000 1.325 390 L HN 0.784 nan 8.230 nan 0.000 0.418 391 N N 0.512 119.283 118.700 0.118 0.000 2.420 391 N HA 0.314 5.024 4.740 -0.050 0.000 0.249 391 N C -0.220 175.175 175.510 -0.191 0.000 1.033 391 N CA -0.432 52.608 53.050 -0.016 0.000 0.944 391 N CB 1.143 39.610 38.487 -0.034 0.000 1.113 391 N HN 0.657 nan 8.380 nan 0.000 0.502 392 T N -1.309 113.129 114.554 -0.192 0.000 2.788 392 T HA 0.133 4.453 4.350 -0.050 0.000 0.280 392 T C 1.168 175.678 174.700 -0.318 0.000 0.984 392 T CA -0.600 61.290 62.100 -0.349 0.000 0.972 392 T CB 1.210 69.995 68.868 -0.138 0.000 1.039 392 T HN 0.434 nan 8.240 nan 0.000 0.530 393 K N -0.270 119.948 120.400 -0.305 0.000 2.362 393 K HA -0.099 4.192 4.320 -0.050 0.000 0.200 393 K C 0.843 177.368 176.600 -0.125 0.000 1.046 393 K CA 1.161 57.328 56.287 -0.200 0.000 0.952 393 K CB -0.206 32.203 32.500 -0.153 0.000 0.753 393 K HN 0.551 nan 8.250 nan 0.000 0.466 394 D N -0.140 120.196 120.400 -0.107 0.000 2.349 394 D HA 0.012 4.623 4.640 -0.050 0.000 0.224 394 D C 0.911 177.173 176.300 -0.063 0.000 1.029 394 D CA 0.994 54.952 54.000 -0.070 0.000 0.879 394 D CB 0.468 41.236 40.800 -0.053 0.000 0.906 394 D HN 0.479 nan 8.370 nan 0.000 0.528 395 G N 0.585 109.339 108.800 -0.077 0.000 2.143 395 G HA2 -0.140 3.790 3.960 -0.050 0.000 0.248 395 G HA3 -0.140 3.790 3.960 -0.050 0.000 0.248 395 G C 0.317 175.189 174.900 -0.046 0.000 0.991 395 G CA 0.307 45.371 45.100 -0.061 0.000 0.689 395 G HN 0.656 nan 8.290 nan 0.000 0.522 396 A N -1.318 121.473 122.820 -0.047 0.000 2.430 396 A HA 1.003 5.293 4.320 -0.050 0.000 0.300 396 A C 0.225 177.796 177.584 -0.022 0.000 1.124 396 A CA -0.003 52.017 52.037 -0.029 0.000 0.766 396 A CB 1.996 20.983 19.000 -0.023 0.000 1.328 396 A HN 1.870 nan 8.150 nan 0.000 0.424 397 V N 0.047 119.957 119.914 -0.006 0.000 2.617 397 V HA 0.828 4.919 4.120 -0.050 0.000 0.298 397 V C -0.225 175.881 176.094 0.021 0.000 1.048 397 V CA -0.629 61.678 62.300 0.011 0.000 0.964 397 V CB 1.341 33.172 31.823 0.013 0.000 1.004 397 V HN 1.097 nan 8.190 nan 0.000 0.466 398 M N 5.283 124.910 119.600 0.046 0.000 2.326 398 M HA 0.713 5.163 4.480 -0.050 0.000 0.306 398 M C -1.795 174.535 176.300 0.050 0.000 1.054 398 M CA -0.525 54.805 55.300 0.050 0.000 0.922 398 M CB 2.034 34.681 32.600 0.079 0.000 1.632 398 M HN 0.636 nan 8.290 nan 0.000 0.436 399 V N 5.547 125.476 119.914 0.026 0.000 2.532 399 V HA 0.584 4.675 4.120 -0.050 0.000 0.295 399 V C -0.041 176.050 176.094 -0.005 0.000 1.041 399 V CA -0.657 61.653 62.300 0.016 0.000 0.926 399 V CB 1.789 33.612 31.823 -0.000 0.000 0.992 399 V HN 0.879 nan 8.190 nan 0.000 0.457 400 M N 3.298 122.893 119.600 -0.009 0.000 2.535 400 M HA 0.610 5.060 4.480 -0.050 0.000 0.314 400 M C -0.477 175.766 176.300 -0.095 0.000 1.153 400 M CA -0.270 54.978 55.300 -0.087 0.000 0.924 400 M CB 2.045 34.595 32.600 -0.083 0.000 1.710 400 M HN 0.724 nan 8.290 nan 0.000 0.451 401 S N 2.091 117.652 115.700 -0.231 0.000 2.572 401 S HA 0.727 5.167 4.470 -0.050 0.000 0.274 401 S C -2.017 172.432 174.600 -0.251 0.000 1.150 401 S CA -0.559 57.574 58.200 -0.112 0.000 0.944 401 S CB 1.104 64.286 63.200 -0.030 0.000 1.071 401 S HN 0.505 nan 8.310 nan 0.000 0.479 402 Y N 1.856 122.179 120.300 0.039 0.000 2.352 402 Y HA 0.578 5.097 4.550 -0.051 0.000 0.339 402 Y C 1.293 177.224 175.900 0.052 0.000 0.992 402 Y CA -0.839 57.288 58.100 0.045 0.000 1.100 402 Y CB 1.691 40.174 38.460 0.038 0.000 1.192 402 Y HN 0.834 nan 8.280 nan 0.000 0.458 403 G N 1.996 110.905 108.800 0.182 0.000 3.332 403 G HA2 0.047 3.977 3.960 -0.050 0.000 0.242 403 G HA3 0.047 3.977 3.960 -0.050 0.000 0.242 403 G C -0.203 174.773 174.900 0.125 0.000 1.276 403 G CA -0.439 44.738 45.100 0.129 0.000 0.988 403 G HN 0.757 nan 8.290 nan 0.000 0.517 404 N N -1.807 116.980 118.700 0.146 0.000 2.443 404 N HA 0.513 5.223 4.740 -0.050 0.000 0.293 404 N C -0.519 175.037 175.510 0.076 0.000 1.159 404 N CA -0.706 52.408 53.050 0.107 0.000 0.904 404 N CB 1.508 40.062 38.487 0.112 0.000 1.214 404 N HN -0.185 nan 8.380 nan 0.000 0.513 405 S N -0.020 115.711 115.700 0.052 0.000 2.448 405 S HA 0.010 4.450 4.470 -0.050 0.000 0.279 405 S C -0.097 174.515 174.600 0.021 0.000 1.195 405 S CA -0.559 57.659 58.200 0.030 0.000 1.051 405 S CB -0.252 62.959 63.200 0.019 0.000 0.948 405 S HN 0.649 nan 8.310 nan 0.000 0.493 406 E N 2.555 122.765 120.200 0.017 0.000 2.508 406 E HA -0.108 4.212 4.350 -0.050 0.000 0.266 406 E C -0.155 176.447 176.600 0.002 0.000 1.010 406 E CA 0.397 56.800 56.400 0.004 0.000 0.955 406 E CB 0.240 29.947 29.700 0.012 0.000 0.946 406 E HN 0.602 nan 8.360 nan 0.000 0.454 407 E N 0.883 121.081 120.200 -0.003 0.000 2.759 407 E HA -0.189 4.131 4.350 -0.050 0.000 0.280 407 E C -1.646 174.956 176.600 0.003 0.000 1.009 407 E CA 1.366 57.765 56.400 -0.002 0.000 0.849 407 E CB -1.003 28.696 29.700 -0.002 0.000 1.415 407 E HN 0.569 nan 8.360 nan 0.000 0.412 408 D N -1.216 119.188 120.400 0.006 0.000 2.747 408 D HA 0.128 4.738 4.640 -0.050 0.000 0.218 408 D C -0.783 175.530 176.300 0.022 0.000 1.230 408 D CA -0.368 53.642 54.000 0.017 0.000 0.774 408 D CB 1.345 42.160 40.800 0.024 0.000 1.667 408 D HN -0.036 nan 8.370 nan 0.000 0.499 409 S N 1.153 116.872 115.700 0.032 0.000 2.592 409 S HA 0.157 4.598 4.470 -0.050 0.000 0.271 409 S C 0.262 174.912 174.600 0.082 0.000 1.326 409 S CA -0.750 57.478 58.200 0.046 0.000 1.024 409 S CB 1.026 64.260 63.200 0.056 0.000 0.921 409 S HN 0.367 nan 8.310 nan 0.000 0.527 410 Q N 1.863 121.723 119.800 0.099 0.000 2.315 410 Q HA 0.124 4.434 4.340 -0.050 0.000 0.289 410 Q C -0.431 175.713 176.000 0.241 0.000 1.044 410 Q CA 0.278 56.188 55.803 0.177 0.000 0.920 410 Q CB 0.401 29.259 28.738 0.200 0.000 1.214 410 Q HN 0.522 nan 8.270 nan 0.000 0.392 411 E N 1.786 122.123 120.200 0.227 0.000 2.345 411 E HA 0.145 4.465 4.350 -0.050 0.000 0.259 411 E C -0.150 176.620 176.600 0.283 0.000 1.117 411 E CA -0.537 55.993 56.400 0.218 0.000 0.913 411 E CB 0.770 30.569 29.700 0.164 0.000 1.057 411 E HN 0.545 nan 8.360 nan 0.000 0.432 412 H N -0.024 119.097 119.070 0.084 0.000 2.546 412 H HA 0.165 4.691 4.556 -0.050 0.000 0.365 412 H C 0.183 175.600 175.328 0.149 0.000 1.220 412 H CA 0.108 56.202 56.048 0.078 0.000 1.386 412 H CB 1.375 31.109 29.762 -0.047 0.000 1.510 412 H HN 0.505 nan 8.280 nan 0.000 0.591 413 T N -1.912 112.770 114.554 0.214 0.000 2.907 413 T HA 0.389 4.709 4.350 -0.050 0.000 0.290 413 T C 0.853 175.729 174.700 0.293 0.000 1.066 413 T CA -0.535 61.687 62.100 0.203 0.000 1.012 413 T CB 1.543 70.490 68.868 0.131 0.000 1.184 413 T HN 0.551 nan 8.240 nan 0.000 0.522 414 G N 0.084 109.019 108.800 0.224 0.000 3.233 414 G HA2 0.284 4.214 3.960 -0.050 0.000 0.234 414 G HA3 0.284 4.214 3.960 -0.050 0.000 0.234 414 G C 0.493 175.412 174.900 0.032 0.000 1.137 414 G CA -0.026 45.182 45.100 0.179 0.000 0.763 414 G HN 0.900 nan 8.290 nan 0.000 0.549 415 S N 1.073 116.843 115.700 0.116 0.000 2.546 415 S HA 0.150 4.590 4.470 -0.050 0.000 0.290 415 S C 0.965 175.621 174.600 0.093 0.000 1.290 415 S CA -0.462 57.778 58.200 0.067 0.000 1.069 415 S CB 0.270 63.505 63.200 0.059 0.000 0.846 415 S HN 0.608 nan 8.310 nan 0.000 0.495 416 Q N 3.361 123.155 119.800 -0.010 0.000 2.395 416 Q HA 0.392 4.702 4.340 -0.050 0.000 0.271 416 Q C -0.291 175.678 176.000 -0.051 0.000 1.026 416 Q CA -0.312 55.466 55.803 -0.042 0.000 0.900 416 Q CB 0.087 28.810 28.738 -0.024 0.000 1.266 416 Q HN 0.599 nan 8.270 nan 0.000 0.430 417 L N -1.862 119.233 121.223 -0.213 0.000 2.303 417 L HA 0.625 4.935 4.340 -0.050 0.000 0.256 417 L C -0.316 176.460 176.870 -0.157 0.000 1.034 417 L CA -1.509 53.212 54.840 -0.198 0.000 0.832 417 L CB 1.523 43.451 42.059 -0.219 0.000 1.403 417 L HN 0.686 nan 8.230 nan 0.000 0.419 418 R N 1.009 121.487 120.500 -0.037 0.000 2.570 418 R HA 0.534 4.844 4.340 -0.050 0.000 0.277 418 R C -1.118 175.268 176.300 0.143 0.000 1.039 418 R CA 0.102 56.233 56.100 0.051 0.000 1.065 418 R CB 0.282 30.600 30.300 0.030 0.000 0.964 418 R HN 0.854 nan 8.270 nan 0.000 0.428 419 I N 2.992 123.668 120.570 0.178 0.000 2.607 419 I HA 0.544 4.684 4.170 -0.050 0.000 0.290 419 I C -1.607 174.567 176.117 0.095 0.000 1.129 419 I CA -0.480 60.919 61.300 0.166 0.000 1.042 419 I CB 2.037 40.176 38.000 0.231 0.000 1.242 419 I HN 0.836 nan 8.210 nan 0.000 0.421 420 A N 5.448 128.301 122.820 0.054 0.000 2.469 420 A HA 1.018 5.308 4.320 -0.050 0.000 0.299 420 A C -1.366 176.245 177.584 0.045 0.000 1.098 420 A CA -0.228 51.841 52.037 0.054 0.000 0.737 420 A CB 1.871 20.901 19.000 0.051 0.000 1.312 420 A HN 1.078 nan 8.150 nan 0.000 0.414 421 A N -0.081 122.778 122.820 0.066 0.000 2.587 421 A HA 0.780 5.071 4.320 -0.050 0.000 0.293 421 A C -1.701 175.964 177.584 0.136 0.000 1.087 421 A CA -0.402 51.681 52.037 0.076 0.000 0.692 421 A CB 1.222 20.248 19.000 0.044 0.000 1.291 421 A HN 1.930 nan 8.150 nan 0.000 0.407 422 Y N 0.428 120.730 120.300 0.003 0.000 2.433 422 Y HA 0.588 5.106 4.550 -0.054 0.000 0.337 422 Y C 0.278 176.179 175.900 0.001 0.000 1.026 422 Y CA 0.624 58.727 58.100 0.005 0.000 1.037 422 Y CB 1.607 40.071 38.460 0.006 0.000 1.245 422 Y HN 2.354 nan 8.280 nan 0.000 0.443 423 G N 4.881 113.183 108.800 -0.830 0.000 2.526 423 G HA2 -0.108 3.822 3.960 -0.050 0.000 0.250 423 G HA3 -0.108 3.822 3.960 -0.050 0.000 0.250 423 G C -3.079 171.650 174.900 -0.285 0.000 1.289 423 G CA -0.781 43.938 45.100 -0.636 0.000 0.947 423 G HN 0.607 nan 8.290 nan 0.000 0.517 424 P HA 0.123 nan 4.420 nan 0.000 0.262 424 P C 0.315 177.620 177.300 0.009 0.000 1.182 424 P CA 1.296 64.328 63.100 -0.112 0.000 0.761 424 P CB -0.007 31.673 31.700 -0.033 0.000 0.795 425 H N 1.045 120.069 119.070 -0.076 0.000 3.237 425 H HA -0.202 4.321 4.556 -0.054 0.000 0.231 425 H C 1.337 176.639 175.328 -0.044 0.000 1.148 425 H CA 1.032 57.049 56.048 -0.051 0.000 1.155 425 H CB -1.885 27.851 29.762 -0.043 0.000 1.210 425 H HN 0.614 nan 8.280 nan 0.000 0.317 426 A N 0.721 123.544 122.820 0.006 0.000 2.070 426 A HA 0.156 4.446 4.320 -0.050 0.000 0.220 426 A C 2.526 180.119 177.584 0.015 0.000 1.159 426 A CA 1.673 53.713 52.037 0.004 0.000 0.656 426 A CB -0.447 18.531 19.000 -0.036 0.000 0.800 426 A HN 0.556 nan 8.150 nan 0.000 0.453 427 A N 0.760 123.580 122.820 -0.001 0.000 1.972 427 A HA -0.179 4.112 4.320 -0.050 0.000 0.219 427 A C 1.572 179.176 177.584 0.033 0.000 1.169 427 A CA 1.460 53.502 52.037 0.008 0.000 0.635 427 A CB -0.585 18.408 19.000 -0.013 0.000 0.810 427 A HN 0.548 nan 8.150 nan 0.000 0.446 428 N N 0.279 119.010 118.700 0.052 0.000 2.666 428 N HA -0.067 4.644 4.740 -0.050 0.000 0.194 428 N C 1.173 176.718 175.510 0.059 0.000 1.220 428 N CA 1.332 54.419 53.050 0.063 0.000 0.928 428 N CB 0.120 38.658 38.487 0.084 0.000 0.997 428 N HN 0.615 nan 8.380 nan 0.000 0.447 429 V N -3.911 116.035 119.914 0.054 0.000 3.556 429 V HA 0.255 4.345 4.120 -0.050 0.000 0.287 429 V C 0.704 176.843 176.094 0.074 0.000 1.422 429 V CA -0.211 62.126 62.300 0.061 0.000 1.038 429 V CB 0.040 31.892 31.823 0.049 0.000 0.850 429 V HN -0.223 nan 8.190 nan 0.000 0.437 430 V N 2.917 122.868 119.914 0.062 0.000 2.614 430 V HA 0.750 4.840 4.120 -0.050 0.000 0.291 430 V C 1.211 177.343 176.094 0.064 0.000 1.049 430 V CA 0.956 63.291 62.300 0.060 0.000 1.038 430 V CB -0.084 31.766 31.823 0.044 0.000 0.980 430 V HN 1.072 nan 8.190 nan 0.000 0.481 431 G N 3.636 112.476 108.800 0.066 0.000 2.681 431 G HA2 -0.116 3.815 3.960 -0.050 0.000 0.220 431 G HA3 -0.116 3.815 3.960 -0.050 0.000 0.220 431 G C -0.871 174.081 174.900 0.086 0.000 1.353 431 G CA -0.145 44.994 45.100 0.066 0.000 0.872 431 G HN 1.076 nan 8.290 nan 0.000 0.557 432 L N 1.495 122.768 121.223 0.084 0.000 2.331 432 L HA 0.732 5.042 4.340 -0.050 0.000 0.278 432 L C 1.113 178.054 176.870 0.120 0.000 1.106 432 L CA 1.180 56.083 54.840 0.105 0.000 0.824 432 L CB 1.105 43.217 42.059 0.088 0.000 1.142 432 L HN 1.563 nan 8.230 nan 0.000 0.443 433 T N 0.174 114.826 114.554 0.164 0.000 2.812 433 T HA 0.526 4.846 4.350 -0.050 0.000 0.294 433 T C -0.989 173.840 174.700 0.216 0.000 1.159 433 T CA -0.891 61.305 62.100 0.160 0.000 1.008 433 T CB 1.332 70.283 68.868 0.138 0.000 1.289 433 T HN 0.567 nan 8.240 nan 0.000 0.514 434 D N -0.858 119.651 120.400 0.182 0.000 2.228 434 D HA 0.301 4.912 4.640 -0.050 0.000 0.247 434 D C 1.267 177.672 176.300 0.175 0.000 0.995 434 D CA -0.625 53.495 54.000 0.200 0.000 0.903 434 D CB 2.045 42.922 40.800 0.129 0.000 1.205 434 D HN 0.691 nan 8.370 nan 0.000 0.459 435 Q N 0.539 120.475 119.800 0.227 0.000 2.181 435 Q HA -0.189 4.121 4.340 -0.050 0.000 0.205 435 Q C 1.416 177.477 176.000 0.102 0.000 0.980 435 Q CA 2.157 58.014 55.803 0.090 0.000 0.862 435 Q CB -0.043 28.875 28.738 0.299 0.000 0.905 435 Q HN 0.735 nan 8.270 nan 0.000 0.429 436 T N -2.175 112.450 114.554 0.119 0.000 2.995 436 T HA -0.099 4.222 4.350 -0.050 0.000 0.269 436 T C 1.241 176.143 174.700 0.337 0.000 1.091 436 T CA 1.050 63.266 62.100 0.193 0.000 1.128 436 T CB -0.182 68.780 68.868 0.155 0.000 0.891 436 T HN 0.246 nan 8.240 nan 0.000 0.492 437 D N 1.005 121.547 120.400 0.235 0.000 2.218 437 D HA -0.039 4.571 4.640 -0.050 0.000 0.204 437 D C 1.911 178.343 176.300 0.220 0.000 0.976 437 D CA 0.605 54.751 54.000 0.244 0.000 0.853 437 D CB -0.126 40.755 40.800 0.135 0.000 0.939 437 D HN 0.283 nan 8.370 nan 0.000 0.481 438 L N 0.406 121.717 121.223 0.146 0.000 2.083 438 L HA -0.125 4.185 4.340 -0.050 0.000 0.209 438 L C 1.978 178.932 176.870 0.139 0.000 1.083 438 L CA 1.238 56.130 54.840 0.086 0.000 0.752 438 L CB -0.789 41.268 42.059 -0.004 0.000 0.899 438 L HN -0.077 nan 8.230 nan 0.000 0.433 439 F N -0.705 119.277 119.950 0.053 0.000 2.075 439 F HA -0.267 4.229 4.527 -0.052 0.000 0.297 439 F C 2.113 177.801 175.800 -0.186 0.000 1.113 439 F CA 1.752 59.705 58.000 -0.079 0.000 1.218 439 F CB -0.723 38.157 39.000 -0.201 0.000 0.984 439 F HN 0.134 nan 8.300 nan 0.000 0.472 440 Y N 0.357 120.646 120.300 -0.018 0.000 2.274 440 Y HA -0.187 4.334 4.550 -0.050 0.000 0.290 440 Y C 2.691 178.495 175.900 -0.159 0.000 1.145 440 Y CA 1.858 59.876 58.100 -0.136 0.000 1.203 440 Y CB -1.268 37.209 38.460 0.029 0.000 0.984 440 Y HN 0.044 nan 8.280 nan 0.000 0.533 441 T N -0.057 114.514 114.554 0.029 0.000 2.777 441 T HA -0.183 4.137 4.350 -0.050 0.000 0.266 441 T C 1.947 176.570 174.700 -0.128 0.000 1.040 441 T CA 1.547 63.634 62.100 -0.021 0.000 1.141 441 T CB -0.274 68.607 68.868 0.021 0.000 0.868 441 T HN 0.282 nan 8.240 nan 0.000 0.444 442 M N 0.698 120.212 119.600 -0.143 0.000 2.099 442 M HA -0.060 4.390 4.480 -0.050 0.000 0.262 442 M C 2.453 178.598 176.300 -0.259 0.000 1.067 442 M CA 1.481 56.690 55.300 -0.151 0.000 1.124 442 M CB -0.400 32.159 32.600 -0.068 0.000 1.353 442 M HN 0.111 nan 8.290 nan 0.000 0.410 443 K N 0.772 120.915 120.400 -0.428 0.000 2.044 443 K HA -0.189 4.101 4.320 -0.050 0.000 0.210 443 K C 1.951 178.378 176.600 -0.288 0.000 1.049 443 K CA 1.780 57.792 56.287 -0.458 0.000 0.927 443 K CB -0.114 31.957 32.500 -0.716 0.000 0.713 443 K HN 0.291 nan 8.250 nan 0.000 0.443 444 A N 0.828 123.495 122.820 -0.255 0.000 1.898 444 A HA -0.038 4.253 4.320 -0.050 0.000 0.216 444 A C 2.305 179.646 177.584 -0.403 0.000 1.181 444 A CA 1.686 53.580 52.037 -0.239 0.000 0.620 444 A CB -0.710 18.189 19.000 -0.169 0.000 0.819 444 A HN 0.492 nan 8.150 nan 0.000 0.442 445 A N -0.435 122.058 122.820 -0.545 0.000 1.933 445 A HA -0.025 4.265 4.320 -0.050 0.000 0.218 445 A C 2.051 179.469 177.584 -0.277 0.000 1.175 445 A CA 1.537 53.166 52.037 -0.681 0.000 0.628 445 A CB -0.472 18.290 19.000 -0.397 0.000 0.814 445 A HN 0.466 nan 8.150 nan 0.000 0.444 446 L N -1.555 119.551 121.223 -0.194 0.000 2.509 446 L HA 0.202 4.512 4.340 -0.050 0.000 0.222 446 L C 1.510 178.321 176.870 -0.099 0.000 1.123 446 L CA 0.482 55.255 54.840 -0.112 0.000 0.856 446 L CB -0.133 41.874 42.059 -0.086 0.000 0.985 446 L HN 0.580 nan 8.230 nan 0.000 0.456 447 G N 1.310 110.034 108.800 -0.127 0.000 2.256 447 G HA2 -0.256 3.674 3.960 -0.050 0.000 0.272 447 G HA3 -0.256 3.674 3.960 -0.050 0.000 0.272 447 G C -0.010 174.844 174.900 -0.076 0.000 1.076 447 G CA -0.177 44.870 45.100 -0.088 0.000 0.882 447 G HN 0.200 nan 8.290 nan 0.000 0.497 448 L N -0.493 120.667 121.223 -0.106 0.000 2.375 448 L HA 0.553 4.863 4.340 -0.050 0.000 0.271 448 L C 0.724 177.550 176.870 -0.074 0.000 1.107 448 L CA -0.789 53.995 54.840 -0.092 0.000 0.806 448 L CB 0.879 42.860 42.059 -0.131 0.000 1.146 448 L HN -0.032 nan 8.230 nan 0.000 0.447 449 K N 0.000 120.376 120.400 -0.040 0.000 2.780 449 K HA 0.000 4.290 4.320 -0.050 0.000 0.191 449 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 449 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543