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 3bdg_1_A DATA FIRST_RESID 2 DATA SEQUENCE PEMPVLENRA AQGDITAPGG ARRLTGDQTA ALRDSLSDKP AKNIILLIGD DATA SEQUENCE GMGDSEITAA RNYAEGAGGF FKGIDALPLT GQYTHYALNK KTGKPDYVTD DATA SEQUENCE SAASATAWST GVKTYNGALG VDIHEKDHPT ILEMAKAAGL ATGNVSTAEL DATA SEQUENCE QDAVPAALVA HVTSRKcYGP SATSEKcPGN ALEKGGKGSI TEQLLNARAD DATA SEQUENCE VTLGGGAKTF AETATAGEWQ GKTLREQAQA RGYQLVSDAA SLNSVTEANQ DATA SEQUENCE QKPLLGLFAD GNMPVRWLGP KATYHGNIDK PAVTcTPNPQ RNDSVPTLAQ DATA SEQUENCE MTDKAIELLS KNEKGFFLQV EGASIXXXXX XANPcGQIGE TVDLDEAVQR DATA SEQUENCE ALEFAKKEGN TLVIVTADHA HASQIVAPDT KAPGLTQALN TKDGAVMVMS DATA SEQUENCE YGXXXXXXXX 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 0.000 177.297 177.300 -0.005 0.000 1.155 2 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 2 P CB 0.000 31.697 31.700 -0.006 0.000 0.726 3 E N 0.935 121.140 120.200 0.008 0.000 2.191 3 E HA 0.509 4.947 4.350 0.147 0.000 0.278 3 E C -0.157 176.471 176.600 0.047 0.000 0.972 3 E CA -0.354 56.064 56.400 0.031 0.000 0.804 3 E CB 1.307 31.036 29.700 0.048 0.000 1.110 3 E HN 0.154 nan 8.360 nan 0.000 0.394 4 M N 4.589 124.218 119.600 0.048 0.000 2.248 4 M HA 0.094 4.662 4.480 0.147 0.000 0.345 4 M C -1.974 174.467 176.300 0.236 0.000 1.243 4 M CA -1.157 54.179 55.300 0.059 0.000 1.090 4 M CB 0.125 32.650 32.600 -0.124 0.000 1.683 4 M HN 0.249 nan 8.290 nan 0.000 0.450 5 P HA 0.266 nan 4.420 nan 0.000 0.282 5 P C -1.035 176.397 177.300 0.219 0.000 1.249 5 P CA -0.416 62.787 63.100 0.170 0.000 0.806 5 P CB 0.937 32.691 31.700 0.090 0.000 0.984 6 V N 3.850 123.789 119.914 0.042 0.000 2.539 6 V HA 0.199 4.407 4.120 0.147 0.000 0.292 6 V C 0.788 176.900 176.094 0.029 0.000 1.045 6 V CA -0.912 61.347 62.300 -0.068 0.000 0.945 6 V CB 1.170 32.842 31.823 -0.251 0.000 0.993 6 V HN 0.375 nan 8.190 nan 0.000 0.464 7 L N 4.184 125.456 121.223 0.082 0.000 2.500 7 L HA 0.173 4.601 4.340 0.147 0.000 0.272 7 L C 1.346 178.315 176.870 0.165 0.000 1.149 7 L CA 0.293 55.203 54.840 0.116 0.000 0.897 7 L CB -0.006 42.154 42.059 0.169 0.000 1.178 7 L HN 0.751 nan 8.230 nan 0.000 0.473 8 E N 1.920 122.150 120.200 0.050 0.000 2.170 8 E HA -0.039 4.399 4.350 0.147 0.000 0.191 8 E C 0.258 176.836 176.600 -0.035 0.000 0.981 8 E CA 0.552 56.984 56.400 0.054 0.000 0.830 8 E CB 0.247 29.950 29.700 0.004 0.000 0.775 8 E HN 0.534 nan 8.360 nan 0.000 0.470 9 N N 0.008 118.503 118.700 -0.341 0.000 2.875 9 N HA 0.083 4.911 4.740 0.147 0.000 0.253 9 N C -1.168 173.835 175.510 -0.845 0.000 1.296 9 N CA -0.118 52.523 53.050 -0.681 0.000 0.816 9 N CB 0.591 38.909 38.487 -0.281 0.000 1.504 9 N HN -0.147 nan 8.380 nan 0.000 0.582 10 R N 1.291 120.818 120.500 -1.621 0.000 2.791 10 R HA 0.428 4.856 4.340 0.147 0.000 0.357 10 R C 0.227 176.268 176.300 -0.432 0.000 1.173 10 R CA -0.391 55.259 56.100 -0.751 0.000 1.060 10 R CB 0.614 30.698 30.300 -0.360 0.000 1.406 10 R HN 0.477 nan 8.270 nan 0.000 0.580 11 A N 0.935 123.513 122.820 -0.404 0.000 2.386 11 A HA 0.524 4.932 4.320 0.147 0.000 0.246 11 A C 0.449 177.977 177.584 -0.094 0.000 1.089 11 A CA -0.307 51.666 52.037 -0.107 0.000 0.790 11 A CB 0.290 19.256 19.000 -0.057 0.000 1.042 11 A HN 0.421 nan 8.150 nan 0.000 0.497 12 A N 0.267 123.060 122.820 -0.046 0.000 2.565 12 A HA 0.268 4.676 4.320 0.147 0.000 0.237 12 A C 0.899 178.453 177.584 -0.050 0.000 1.053 12 A CA 0.057 52.069 52.037 -0.041 0.000 0.755 12 A CB 0.073 19.057 19.000 -0.026 0.000 0.980 12 A HN 0.781 nan 8.150 nan 0.000 0.506 13 Q N 1.250 121.020 119.800 -0.049 0.000 2.424 13 Q HA 0.147 4.575 4.340 0.147 0.000 0.204 13 Q C 0.974 176.952 176.000 -0.037 0.000 0.933 13 Q CA 1.042 56.814 55.803 -0.051 0.000 0.929 13 Q CB 0.617 29.323 28.738 -0.054 0.000 1.037 13 Q HN 0.938 nan 8.270 nan 0.000 0.511 14 G N -0.122 108.660 108.800 -0.030 0.000 2.933 14 G HA2 0.086 4.135 3.960 0.147 0.000 0.203 14 G HA3 0.086 4.135 3.960 0.147 0.000 0.203 14 G C -1.501 173.386 174.900 -0.021 0.000 1.170 14 G CA -0.466 44.620 45.100 -0.024 0.000 0.880 14 G HN 0.001 nan 8.290 nan 0.000 0.573 15 D N 1.290 121.679 120.400 -0.018 0.000 2.336 15 D HA 0.116 4.844 4.640 0.147 0.000 0.249 15 D C 1.964 178.255 176.300 -0.016 0.000 1.213 15 D CA -0.546 53.444 54.000 -0.016 0.000 0.870 15 D CB 0.704 41.495 40.800 -0.014 0.000 1.076 15 D HN 0.419 nan 8.370 nan 0.000 0.483 16 I N 1.521 122.081 120.570 -0.016 0.000 2.850 16 I HA -0.144 4.114 4.170 0.147 0.000 0.266 16 I C 1.487 177.597 176.117 -0.012 0.000 1.257 16 I CA 1.126 62.418 61.300 -0.014 0.000 1.465 16 I CB -0.567 37.425 38.000 -0.014 0.000 1.091 16 I HN 0.299 nan 8.210 nan 0.000 0.467 17 T N -1.224 113.323 114.554 -0.012 0.000 3.100 17 T HA 0.470 4.909 4.350 0.147 0.000 0.253 17 T C 0.792 175.486 174.700 -0.009 0.000 1.118 17 T CA 0.171 62.265 62.100 -0.010 0.000 1.058 17 T CB -0.191 68.671 68.868 -0.010 0.000 0.953 17 T HN 0.429 nan 8.240 nan 0.000 0.515 18 A N 2.034 124.848 122.820 -0.010 0.000 2.306 18 A HA 0.735 5.143 4.320 0.147 0.000 0.330 18 A C -2.698 174.881 177.584 -0.010 0.000 1.146 18 A CA -2.227 49.804 52.037 -0.010 0.000 0.827 18 A CB 0.389 19.383 19.000 -0.011 0.000 1.178 18 A HN 0.210 nan 8.150 nan 0.000 0.490 19 P HA 0.237 nan 4.420 nan 0.000 0.261 19 P C 1.023 178.317 177.300 -0.010 0.000 1.183 19 P CA 1.992 65.087 63.100 -0.008 0.000 0.761 19 P CB 0.482 32.177 31.700 -0.007 0.000 0.785 20 G N 2.978 111.772 108.800 -0.010 0.000 2.212 20 G HA2 -0.304 3.744 3.960 0.147 0.000 0.266 20 G HA3 -0.304 3.744 3.960 0.147 0.000 0.266 20 G C 1.273 176.163 174.900 -0.016 0.000 0.978 20 G CA 0.374 45.467 45.100 -0.013 0.000 0.632 20 G HN 0.750 nan 8.290 nan 0.000 0.537 21 G N 0.228 109.019 108.800 -0.015 0.000 2.484 21 G HA2 0.316 4.364 3.960 0.147 0.000 0.218 21 G HA3 0.316 4.364 3.960 0.147 0.000 0.218 21 G C 1.578 176.467 174.900 -0.019 0.000 1.130 21 G CA 1.901 46.990 45.100 -0.017 0.000 0.784 21 G HN 1.592 nan 8.290 nan 0.000 0.543 22 A N -0.031 122.779 122.820 -0.016 0.000 2.308 22 A HA 0.398 4.806 4.320 0.147 0.000 0.217 22 A C 1.259 178.833 177.584 -0.018 0.000 1.216 22 A CA -0.474 51.553 52.037 -0.016 0.000 0.864 22 A CB 0.013 19.007 19.000 -0.011 0.000 0.902 22 A HN 0.296 nan 8.150 nan 0.000 0.499 23 R N 0.104 120.592 120.500 -0.021 0.000 2.585 23 R HA 0.115 4.543 4.340 0.147 0.000 0.275 23 R C 0.625 176.903 176.300 -0.036 0.000 1.018 23 R CA 0.224 56.310 56.100 -0.024 0.000 1.072 23 R CB 0.346 30.631 30.300 -0.025 0.000 0.953 23 R HN 0.376 nan 8.270 nan 0.000 0.419 24 R N 1.929 122.407 120.500 -0.036 0.000 2.290 24 R HA 0.172 4.600 4.340 0.147 0.000 0.197 24 R C 0.142 176.397 176.300 -0.075 0.000 0.913 24 R CA 0.255 56.318 56.100 -0.062 0.000 1.040 24 R CB 0.288 30.563 30.300 -0.041 0.000 0.992 24 R HN 0.382 nan 8.270 nan 0.000 0.500 25 L N 0.365 121.559 121.223 -0.049 0.000 2.334 25 L HA 0.279 4.707 4.340 0.147 0.000 0.275 25 L C 1.214 178.058 176.870 -0.044 0.000 1.036 25 L CA -0.383 54.430 54.840 -0.046 0.000 0.807 25 L CB 1.842 43.885 42.059 -0.026 0.000 1.231 25 L HN 0.042 nan 8.230 nan 0.000 0.438 26 T N -2.607 111.920 114.554 -0.044 0.000 3.054 26 T HA 0.480 4.918 4.350 0.147 0.000 0.255 26 T C 0.503 175.188 174.700 -0.026 0.000 1.035 26 T CA 0.160 62.238 62.100 -0.037 0.000 0.941 26 T CB 0.503 69.345 68.868 -0.042 0.000 1.026 26 T HN 0.837 nan 8.240 nan 0.000 0.533 27 G N 0.381 109.167 108.800 -0.023 0.000 2.320 27 G HA2 0.370 4.418 3.960 0.147 0.000 0.296 27 G HA3 0.370 4.418 3.960 0.147 0.000 0.296 27 G C -2.120 172.773 174.900 -0.012 0.000 1.306 27 G CA -0.877 44.214 45.100 -0.016 0.000 0.836 27 G HN 0.191 nan 8.290 nan 0.000 0.517 28 D N -0.501 119.894 120.400 -0.008 0.000 2.443 28 D HA 0.352 5.080 4.640 0.147 0.000 0.239 28 D C 1.083 177.381 176.300 -0.003 0.000 1.136 28 D CA 0.214 54.211 54.000 -0.005 0.000 0.879 28 D CB 0.851 41.649 40.800 -0.004 0.000 1.195 28 D HN 0.207 nan 8.370 nan 0.000 0.443 29 Q N 1.840 121.640 119.800 -0.000 0.000 2.282 29 Q HA 0.040 4.468 4.340 0.147 0.000 0.206 29 Q C 1.418 177.421 176.000 0.005 0.000 0.878 29 Q CA 0.163 55.968 55.803 0.003 0.000 0.944 29 Q CB 0.584 29.326 28.738 0.007 0.000 1.100 29 Q HN 0.547 nan 8.270 nan 0.000 0.509 30 T N 1.017 115.573 114.554 0.003 0.000 2.746 30 T HA -0.125 4.313 4.350 0.147 0.000 0.267 30 T C 1.867 176.568 174.700 0.002 0.000 1.039 30 T CA 1.510 63.612 62.100 0.003 0.000 1.142 30 T CB 0.024 68.892 68.868 0.001 0.000 0.866 30 T HN 0.393 nan 8.240 nan 0.000 0.444 31 A N 1.435 124.255 122.820 0.001 0.000 1.898 31 A HA 0.238 4.646 4.320 0.147 0.000 0.216 31 A C 2.665 180.251 177.584 0.003 0.000 1.181 31 A CA 1.693 53.730 52.037 -0.000 0.000 0.620 31 A CB -1.118 17.881 19.000 -0.001 0.000 0.819 31 A HN 0.494 nan 8.150 nan 0.000 0.442 32 A N -0.291 122.533 122.820 0.006 0.000 1.908 32 A HA -0.069 4.339 4.320 0.147 0.000 0.218 32 A C 2.177 179.770 177.584 0.016 0.000 1.181 32 A CA 1.537 53.582 52.037 0.014 0.000 0.627 32 A CB -0.557 18.453 19.000 0.017 0.000 0.818 32 A HN 0.466 nan 8.150 nan 0.000 0.445 33 L N -1.463 119.768 121.223 0.012 0.000 2.109 33 L HA -0.132 4.296 4.340 0.147 0.000 0.207 33 L C 2.861 179.730 176.870 -0.001 0.000 1.086 33 L CA 1.192 56.038 54.840 0.011 0.000 0.760 33 L CB -0.448 41.617 42.059 0.011 0.000 0.910 33 L HN 0.392 nan 8.230 nan 0.000 0.437 34 R N 0.017 120.515 120.500 -0.004 0.000 2.105 34 R HA -0.171 4.257 4.340 0.147 0.000 0.239 34 R C 1.512 177.801 176.300 -0.018 0.000 1.135 34 R CA 1.526 57.619 56.100 -0.012 0.000 0.967 34 R CB -0.206 30.089 30.300 -0.009 0.000 0.861 34 R HN 0.311 nan 8.270 nan 0.000 0.442 35 D N -0.565 119.828 120.400 -0.011 0.000 2.363 35 D HA -0.011 4.717 4.640 0.147 0.000 0.220 35 D C 0.951 177.237 176.300 -0.023 0.000 0.994 35 D CA 0.779 54.770 54.000 -0.015 0.000 0.890 35 D CB 0.234 41.032 40.800 -0.003 0.000 0.906 35 D HN 0.033 nan 8.370 nan 0.000 0.530 36 S N -0.355 115.332 115.700 -0.021 0.000 2.575 36 S HA 0.169 4.727 4.470 0.147 0.000 0.215 36 S C 0.794 175.343 174.600 -0.085 0.000 0.966 36 S CA -0.122 58.053 58.200 -0.040 0.000 0.911 36 S CB 0.554 63.753 63.200 -0.002 0.000 0.780 36 S HN 0.185 nan 8.310 nan 0.000 0.514 37 L N 1.766 122.944 121.223 -0.075 0.000 2.280 37 L HA 0.565 4.994 4.340 0.147 0.000 0.287 37 L C -0.124 176.677 176.870 -0.114 0.000 1.023 37 L CA -0.298 54.488 54.840 -0.089 0.000 0.819 37 L CB 1.548 43.571 42.059 -0.060 0.000 1.212 37 L HN 0.002 nan 8.230 nan 0.000 0.420 38 S N 1.077 116.680 115.700 -0.162 0.000 2.540 38 S HA 0.377 4.935 4.470 0.147 0.000 0.275 38 S C -0.568 173.840 174.600 -0.320 0.000 1.123 38 S CA -0.746 57.339 58.200 -0.191 0.000 0.907 38 S CB 1.494 64.589 63.200 -0.174 0.000 1.081 38 S HN 0.712 nan 8.310 nan 0.000 0.476 39 D N 2.516 122.713 120.400 -0.338 0.000 2.501 39 D HA 0.129 4.857 4.640 0.147 0.000 0.226 39 D C 0.410 176.477 176.300 -0.388 0.000 1.198 39 D CA -0.400 53.232 54.000 -0.614 0.000 0.830 39 D CB -0.175 40.433 40.800 -0.319 0.000 1.014 39 D HN 0.658 nan 8.370 nan 0.000 0.496 40 K N 0.134 120.394 120.400 -0.233 0.000 2.286 40 K HA 0.263 4.671 4.320 0.147 0.000 0.256 40 K C -2.446 174.169 176.600 0.026 0.000 0.999 40 K CA -1.211 55.029 56.287 -0.078 0.000 0.908 40 K CB -0.217 32.241 32.500 -0.070 0.000 0.981 40 K HN -0.197 nan 8.250 nan 0.000 0.500 41 P HA -0.035 nan 4.420 nan 0.000 0.266 41 P C -1.132 176.221 177.300 0.088 0.000 1.195 41 P CA 0.014 63.188 63.100 0.124 0.000 0.768 41 P CB 0.776 32.507 31.700 0.052 0.000 0.838 42 A N 3.187 126.069 122.820 0.104 0.000 2.354 42 A HA 0.133 4.541 4.320 0.147 0.000 0.281 42 A C 1.453 179.030 177.584 -0.012 0.000 1.174 42 A CA -0.262 51.794 52.037 0.033 0.000 0.828 42 A CB -0.155 18.863 19.000 0.029 0.000 1.099 42 A HN 0.605 nan 8.150 nan 0.000 0.516 43 K N 2.196 122.577 120.400 -0.031 0.000 2.062 43 K HA -0.062 4.346 4.320 0.147 0.000 0.205 43 K C -0.020 176.515 176.600 -0.108 0.000 1.051 43 K CA 1.134 57.397 56.287 -0.041 0.000 0.941 43 K CB -0.029 32.457 32.500 -0.024 0.000 0.719 43 K HN 0.823 nan 8.250 nan 0.000 0.440 44 N N -0.033 118.554 118.700 -0.189 0.000 2.262 44 N HA 0.352 5.180 4.740 0.147 0.000 0.295 44 N C -1.127 174.224 175.510 -0.265 0.000 1.161 44 N CA -0.524 52.266 53.050 -0.434 0.000 0.767 44 N CB 2.096 40.050 38.487 -0.888 0.000 1.499 44 N HN -0.023 nan 8.380 nan 0.000 0.476 45 I N 1.477 121.893 120.570 -0.258 0.000 2.533 45 I HA 0.454 4.712 4.170 0.147 0.000 0.290 45 I C -0.686 175.321 176.117 -0.183 0.000 1.056 45 I CA -0.636 60.604 61.300 -0.100 0.000 1.057 45 I CB 2.110 40.167 38.000 0.096 0.000 1.240 45 I HN 0.276 nan 8.210 nan 0.000 0.423 46 I N 6.760 127.266 120.570 -0.106 0.000 2.410 46 I HA 0.309 4.567 4.170 0.147 0.000 0.286 46 I C -0.986 175.059 176.117 -0.121 0.000 1.009 46 I CA -0.691 60.540 61.300 -0.115 0.000 1.111 46 I CB 1.954 39.958 38.000 0.006 0.000 1.262 46 I HN 0.277 nan 8.210 nan 0.000 0.443 47 L N 8.437 129.540 121.223 -0.200 0.000 2.280 47 L HA 0.591 5.019 4.340 0.147 0.000 0.287 47 L C -1.228 175.545 176.870 -0.163 0.000 1.023 47 L CA -0.193 54.555 54.840 -0.155 0.000 0.819 47 L CB 1.122 43.116 42.059 -0.107 0.000 1.212 47 L HN 0.425 nan 8.230 nan 0.000 0.420 48 L N 6.436 127.564 121.223 -0.158 0.000 2.313 48 L HA 0.561 4.989 4.340 0.147 0.000 0.283 48 L C -0.606 176.151 176.870 -0.189 0.000 1.013 48 L CA -0.241 54.510 54.840 -0.149 0.000 0.816 48 L CB 1.630 43.613 42.059 -0.127 0.000 1.236 48 L HN 0.418 nan 8.230 nan 0.000 0.419 49 I N 2.504 122.975 120.570 -0.164 0.000 2.389 49 I HA 0.401 4.659 4.170 0.147 0.000 0.288 49 I C 0.542 176.598 176.117 -0.101 0.000 0.999 49 I CA -0.349 60.846 61.300 -0.175 0.000 1.129 49 I CB 1.581 39.487 38.000 -0.157 0.000 1.288 49 I HN 0.642 nan 8.210 nan 0.000 0.444 50 G N 4.952 113.689 108.800 -0.106 0.000 2.356 50 G HA2 0.307 4.355 3.960 0.147 0.000 0.312 50 G HA3 0.307 4.355 3.960 0.147 0.000 0.312 50 G C -0.342 174.526 174.900 -0.054 0.000 1.096 50 G CA -0.387 44.662 45.100 -0.085 0.000 0.950 50 G HN 0.498 nan 8.290 nan 0.000 0.428 51 D N 1.612 122.000 120.400 -0.019 0.000 2.520 51 D HA 0.321 5.049 4.640 0.147 0.000 0.243 51 D C 1.543 177.748 176.300 -0.159 0.000 1.160 51 D CA 1.684 55.677 54.000 -0.011 0.000 0.877 51 D CB 0.882 41.711 40.800 0.047 0.000 1.150 51 D HN 0.784 nan 8.370 nan 0.000 0.494 52 G N 3.055 111.695 108.800 -0.267 0.000 2.168 52 G HA2 -0.356 3.692 3.960 0.147 0.000 0.263 52 G HA3 -0.356 3.692 3.960 0.147 0.000 0.263 52 G C 0.584 175.301 174.900 -0.305 0.000 0.977 52 G CA 0.323 45.048 45.100 -0.625 0.000 0.659 52 G HN 0.560 nan 8.290 nan 0.000 0.533 53 M N 2.165 121.681 119.600 -0.139 0.000 3.422 53 M HA 0.446 5.014 4.480 0.147 0.000 0.248 53 M C 1.143 177.428 176.300 -0.026 0.000 1.433 53 M CA 0.438 55.699 55.300 -0.065 0.000 1.592 53 M CB -0.668 31.886 32.600 -0.078 0.000 1.078 53 M HN 0.266 nan 8.290 nan 0.000 0.578 54 G N 0.971 109.772 108.800 0.002 0.000 2.621 54 G HA2 0.058 4.106 3.960 0.147 0.000 0.271 54 G HA3 0.058 4.106 3.960 0.147 0.000 0.271 54 G C 0.336 175.266 174.900 0.050 0.000 1.236 54 G CA -0.439 44.689 45.100 0.047 0.000 0.958 54 G HN 0.618 nan 8.290 nan 0.000 0.512 55 D N -0.679 119.759 120.400 0.063 0.000 2.178 55 D HA -0.150 4.578 4.640 0.147 0.000 0.201 55 D C 2.475 178.813 176.300 0.063 0.000 0.980 55 D CA 1.556 55.593 54.000 0.061 0.000 0.842 55 D CB 0.136 40.974 40.800 0.063 0.000 0.948 55 D HN 0.298 nan 8.370 nan 0.000 0.472 56 S N 0.417 116.153 115.700 0.059 0.000 2.368 56 S HA -0.171 4.387 4.470 0.147 0.000 0.225 56 S C 1.741 176.378 174.600 0.061 0.000 1.030 56 S CA 1.198 59.428 58.200 0.050 0.000 0.999 56 S CB 0.102 63.322 63.200 0.032 0.000 0.844 56 S HN 0.079 nan 8.310 nan 0.000 0.459 57 E N 1.243 121.484 120.200 0.068 0.000 2.072 57 E HA 0.001 4.439 4.350 0.147 0.000 0.191 57 E C 1.914 178.575 176.600 0.102 0.000 0.985 57 E CA 1.117 57.568 56.400 0.085 0.000 0.801 57 E CB -0.345 29.409 29.700 0.089 0.000 0.750 57 E HN 0.573 nan 8.360 nan 0.000 0.452 58 I N 0.644 121.270 120.570 0.093 0.000 2.179 58 I HA -0.295 3.963 4.170 0.147 0.000 0.242 58 I C 2.016 178.263 176.117 0.217 0.000 1.088 58 I CA 1.473 62.863 61.300 0.151 0.000 1.357 58 I CB -0.494 37.573 38.000 0.112 0.000 1.051 58 I HN 0.132 nan 8.210 nan 0.000 0.409 59 T N 0.747 115.384 114.554 0.139 0.000 2.746 59 T HA -0.138 4.300 4.350 0.147 0.000 0.267 59 T C 2.071 176.843 174.700 0.119 0.000 1.039 59 T CA 1.406 63.574 62.100 0.113 0.000 1.142 59 T CB -0.353 68.560 68.868 0.076 0.000 0.866 59 T HN 0.474 nan 8.240 nan 0.000 0.444 60 A N 1.485 124.377 122.820 0.121 0.000 1.902 60 A HA 0.179 4.587 4.320 0.147 0.000 0.217 60 A C 2.645 180.351 177.584 0.203 0.000 1.181 60 A CA 1.794 53.911 52.037 0.132 0.000 0.623 60 A CB -1.090 17.969 19.000 0.099 0.000 0.818 60 A HN 0.508 nan 8.150 nan 0.000 0.443 61 A N -0.515 122.451 122.820 0.244 0.000 1.898 61 A HA -0.128 4.280 4.320 0.147 0.000 0.216 61 A C 2.261 180.062 177.584 0.363 0.000 1.181 61 A CA 1.599 53.850 52.037 0.357 0.000 0.620 61 A CB -0.484 18.738 19.000 0.369 0.000 0.819 61 A HN 0.538 nan 8.150 nan 0.000 0.442 62 R N -0.228 120.398 120.500 0.209 0.000 2.073 62 R HA -0.166 4.262 4.340 0.147 0.000 0.234 62 R C 1.841 178.089 176.300 -0.088 0.000 1.134 62 R CA 1.739 57.682 56.100 -0.260 0.000 0.952 62 R CB -0.352 29.801 30.300 -0.245 0.000 0.850 62 R HN 0.511 nan 8.270 nan 0.000 0.433 63 N N 0.015 118.734 118.700 0.032 0.000 2.061 63 N HA -0.238 4.590 4.740 0.147 0.000 0.193 63 N C 1.520 177.067 175.510 0.061 0.000 1.030 63 N CA 1.539 54.613 53.050 0.040 0.000 0.856 63 N CB -0.655 37.876 38.487 0.073 0.000 1.023 63 N HN 0.329 nan 8.380 nan 0.000 0.424 64 Y N 0.837 121.175 120.300 0.063 0.000 2.133 64 Y HA -0.019 4.619 4.550 0.147 0.000 0.287 64 Y C 2.243 178.206 175.900 0.105 0.000 1.134 64 Y CA 1.963 60.121 58.100 0.097 0.000 1.133 64 Y CB -0.349 38.214 38.460 0.170 0.000 0.987 64 Y HN 0.075 nan 8.280 nan 0.000 0.502 65 A N -0.769 122.228 122.820 0.295 0.000 2.030 65 A HA 0.044 4.452 4.320 0.147 0.000 0.215 65 A C 1.670 179.283 177.584 0.049 0.000 1.164 65 A CA 1.328 53.538 52.037 0.289 0.000 0.697 65 A CB -0.096 19.211 19.000 0.512 0.000 0.827 65 A HN 0.481 nan 8.150 nan 0.000 0.457 66 E N -1.193 118.960 120.200 -0.078 0.000 2.514 66 E HA 0.325 4.763 4.350 0.147 0.000 0.215 66 E C 0.771 177.307 176.600 -0.106 0.000 0.946 66 E CA 0.641 56.961 56.400 -0.134 0.000 1.038 66 E CB 0.425 29.940 29.700 -0.308 0.000 1.069 66 E HN 0.704 nan 8.360 nan 0.000 0.503 67 G N 1.219 109.960 108.800 -0.097 0.000 2.712 67 G HA2 -0.155 3.893 3.960 0.147 0.000 0.686 67 G HA3 -0.155 3.893 3.960 0.147 0.000 0.686 67 G C 0.837 175.701 174.900 -0.061 0.000 1.321 67 G CA -0.079 44.977 45.100 -0.073 0.000 0.813 67 G HN 0.225 nan 8.290 nan 0.000 0.599 68 A N 0.247 123.045 122.820 -0.037 0.000 1.940 68 A HA 0.250 4.658 4.320 0.147 0.000 0.219 68 A C 2.620 180.191 177.584 -0.021 0.000 1.176 68 A CA 2.633 54.657 52.037 -0.022 0.000 0.631 68 A CB -0.559 18.434 19.000 -0.010 0.000 0.814 68 A HN 2.407 nan 8.150 nan 0.000 0.446 69 G N -0.981 107.805 108.800 -0.023 0.000 3.233 69 G HA2 0.423 4.472 3.960 0.147 0.000 0.227 69 G HA3 0.423 4.472 3.960 0.147 0.000 0.227 69 G C 0.691 175.584 174.900 -0.011 0.000 1.175 69 G CA 0.582 45.673 45.100 -0.015 0.000 0.781 69 G HN 0.725 nan 8.290 nan 0.000 0.542 70 G N -0.425 108.357 108.800 -0.030 0.000 2.508 70 G HA2 0.494 4.542 3.960 0.147 0.000 0.278 70 G HA3 0.494 4.542 3.960 0.147 0.000 0.278 70 G C -1.107 173.822 174.900 0.048 0.000 1.389 70 G CA -0.813 44.275 45.100 -0.020 0.000 1.050 70 G HN 0.276 nan 8.290 nan 0.000 0.522 71 F N -1.100 118.741 119.950 -0.181 0.000 2.605 71 F HA 0.512 5.128 4.527 0.148 0.000 0.320 71 F C -1.545 174.186 175.800 -0.115 0.000 1.159 71 F CA -1.235 56.692 58.000 -0.121 0.000 0.999 71 F CB 1.454 40.428 39.000 -0.044 0.000 1.258 71 F HN 0.260 nan 8.300 nan 0.000 0.464 72 F N 6.200 125.866 119.950 -0.474 0.000 2.438 72 F HA 0.326 4.943 4.527 0.150 0.000 0.360 72 F C 1.276 176.529 175.800 -0.911 0.000 1.118 72 F CA -0.310 57.397 58.000 -0.489 0.000 1.164 72 F CB 1.276 40.095 39.000 -0.301 0.000 1.131 72 F HN 0.516 nan 8.300 nan 0.000 0.527 73 K N 1.895 122.069 120.400 -0.377 0.000 2.360 73 K HA -0.063 4.345 4.320 0.147 0.000 0.201 73 K C 1.868 178.338 176.600 -0.217 0.000 1.046 73 K CA 0.977 57.071 56.287 -0.322 0.000 0.945 73 K CB 0.048 32.533 32.500 -0.024 0.000 0.750 73 K HN 0.867 nan 8.250 nan 0.000 0.464 74 G N 1.040 109.730 108.800 -0.184 0.000 2.765 74 G HA2 -0.047 4.001 3.960 0.147 0.000 0.218 74 G HA3 -0.047 4.001 3.960 0.147 0.000 0.218 74 G C 1.370 176.165 174.900 -0.175 0.000 1.271 74 G CA -0.230 44.775 45.100 -0.158 0.000 0.865 74 G HN 0.019 nan 8.290 nan 0.000 0.604 75 I N 1.436 121.885 120.570 -0.201 0.000 2.264 75 I HA -0.133 4.125 4.170 0.147 0.000 0.248 75 I C 1.461 177.524 176.117 -0.090 0.000 1.111 75 I CA 1.213 62.409 61.300 -0.172 0.000 1.382 75 I CB -0.004 37.825 38.000 -0.284 0.000 1.060 75 I HN 0.081 nan 8.210 nan 0.000 0.418 76 D N 0.403 120.728 120.400 -0.125 0.000 2.339 76 D HA 0.127 4.855 4.640 0.147 0.000 0.217 76 D C 1.705 178.034 176.300 0.049 0.000 1.050 76 D CA 0.452 54.422 54.000 -0.049 0.000 0.856 76 D CB 0.463 41.206 40.800 -0.095 0.000 0.922 76 D HN 0.286 nan 8.370 nan 0.000 0.518 77 A N 0.002 122.799 122.820 -0.038 0.000 2.267 77 A HA 0.166 4.574 4.320 0.147 0.000 0.213 77 A C 0.779 178.416 177.584 0.087 0.000 1.192 77 A CA -0.117 51.993 52.037 0.121 0.000 0.851 77 A CB -0.016 19.015 19.000 0.052 0.000 0.881 77 A HN 0.079 nan 8.150 nan 0.000 0.494 78 L N 1.053 122.308 121.223 0.055 0.000 2.319 78 L HA 0.247 4.675 4.340 0.147 0.000 0.280 78 L C -1.148 175.784 176.870 0.104 0.000 1.099 78 L CA -1.146 53.741 54.840 0.079 0.000 0.828 78 L CB 0.845 42.938 42.059 0.055 0.000 1.150 78 L HN 0.102 nan 8.230 nan 0.000 0.442 79 P HA -0.010 nan 4.420 nan 0.000 0.231 79 P C -0.001 177.344 177.300 0.076 0.000 1.168 79 P CA 0.772 63.937 63.100 0.109 0.000 0.779 79 P CB 0.540 32.317 31.700 0.128 0.000 0.844 80 L N 0.632 121.896 121.223 0.068 0.000 2.325 80 L HA 0.440 4.868 4.340 0.147 0.000 0.281 80 L C 0.080 176.967 176.870 0.029 0.000 1.004 80 L CA -0.325 54.540 54.840 0.041 0.000 0.823 80 L CB 1.952 44.028 42.059 0.028 0.000 1.236 80 L HN -0.124 nan 8.230 nan 0.000 0.415 81 T N -0.392 114.177 114.554 0.024 0.000 2.909 81 T HA 0.901 5.339 4.350 0.147 0.000 0.299 81 T C -0.206 174.502 174.700 0.012 0.000 1.073 81 T CA -0.608 61.499 62.100 0.012 0.000 0.999 81 T CB 2.401 71.282 68.868 0.022 0.000 1.098 81 T HN 0.695 nan 8.240 nan 0.000 0.477 82 G N 0.682 109.482 108.800 -0.001 0.000 2.815 82 G HA2 0.634 4.682 3.960 0.147 0.000 0.305 82 G HA3 0.634 4.682 3.960 0.147 0.000 0.305 82 G C -2.081 172.828 174.900 0.016 0.000 1.277 82 G CA -0.937 44.175 45.100 0.019 0.000 0.795 82 G HN 0.734 nan 8.290 nan 0.000 0.528 83 Q N -0.425 119.410 119.800 0.059 0.000 2.347 83 Q HA 0.580 5.008 4.340 0.147 0.000 0.271 83 Q C -1.408 174.719 176.000 0.212 0.000 1.064 83 Q CA -0.808 55.058 55.803 0.104 0.000 0.800 83 Q CB 2.585 31.388 28.738 0.109 0.000 1.304 83 Q HN 0.711 nan 8.270 nan 0.000 0.438 84 Y N -1.397 118.966 120.300 0.105 0.000 2.562 84 Y HA 0.863 5.492 4.550 0.133 0.000 0.343 84 Y C -0.574 175.403 175.900 0.128 0.000 1.025 84 Y CA -1.930 56.239 58.100 0.115 0.000 1.082 84 Y CB 0.533 39.063 38.460 0.117 0.000 1.264 84 Y HN 0.561 nan 8.280 nan 0.000 0.478 85 T N -0.156 114.478 114.554 0.132 0.000 2.867 85 T HA 0.466 4.904 4.350 0.147 0.000 0.282 85 T C -0.555 174.017 174.700 -0.214 0.000 1.000 85 T CA -0.328 61.755 62.100 -0.029 0.000 1.042 85 T CB 0.688 69.632 68.868 0.127 0.000 0.973 85 T HN 0.950 nan 8.240 nan 0.000 0.465 86 H N -0.461 118.577 119.070 -0.053 0.000 2.750 86 H HA 0.295 4.937 4.556 0.144 0.000 0.252 86 H C -0.166 175.090 175.328 -0.120 0.000 1.176 86 H CA -1.213 54.722 56.048 -0.189 0.000 0.987 86 H CB -1.246 28.442 29.762 -0.123 0.000 1.810 86 H HN 0.734 nan 8.280 nan 0.000 0.630 87 Y N 0.722 120.975 120.300 -0.080 0.000 2.788 87 Y HA 0.408 5.052 4.550 0.158 0.000 0.341 87 Y C 0.438 176.305 175.900 -0.055 0.000 1.258 87 Y CA -0.650 57.427 58.100 -0.039 0.000 1.503 87 Y CB 0.329 38.750 38.460 -0.065 0.000 1.325 87 Y HN 0.333 nan 8.280 nan 0.000 0.614 88 A N 4.466 127.321 122.820 0.058 0.000 2.517 88 A HA 0.819 5.227 4.320 0.147 0.000 0.280 88 A C -0.793 176.817 177.584 0.043 0.000 1.353 88 A CA -1.110 50.912 52.037 -0.025 0.000 0.907 88 A CB 0.484 19.462 19.000 -0.037 0.000 1.495 88 A HN 0.830 nan 8.150 nan 0.000 0.506 89 L N 0.397 121.624 121.223 0.008 0.000 2.354 89 L HA 0.371 4.799 4.340 0.147 0.000 0.269 89 L C 0.057 176.937 176.870 0.015 0.000 1.005 89 L CA -0.844 54.003 54.840 0.012 0.000 0.819 89 L CB 1.614 43.678 42.059 0.009 0.000 1.311 89 L HN 0.776 nan 8.230 nan 0.000 0.423 90 N N 2.131 120.821 118.700 -0.017 0.000 2.475 90 N HA -0.009 4.819 4.740 0.147 0.000 0.267 90 N C 0.578 176.075 175.510 -0.023 0.000 1.169 90 N CA 0.155 53.196 53.050 -0.015 0.000 0.947 90 N CB 1.388 39.856 38.487 -0.032 0.000 1.061 90 N HN 0.672 nan 8.380 nan 0.000 0.466 91 K N 3.967 124.339 120.400 -0.047 0.000 2.057 91 K HA -0.145 4.263 4.320 0.147 0.000 0.207 91 K C 1.703 178.228 176.600 -0.126 0.000 1.049 91 K CA 1.308 57.512 56.287 -0.140 0.000 0.931 91 K CB 0.127 32.383 32.500 -0.407 0.000 0.714 91 K HN 0.627 nan 8.250 nan 0.000 0.440 92 K N -0.546 119.797 120.400 -0.094 0.000 2.116 92 K HA -0.054 4.354 4.320 0.147 0.000 0.203 92 K C 1.895 178.475 176.600 -0.035 0.000 1.052 92 K CA 1.693 57.942 56.287 -0.063 0.000 0.952 92 K CB -0.239 32.229 32.500 -0.053 0.000 0.729 92 K HN 0.178 nan 8.250 nan 0.000 0.446 93 T N -3.453 111.083 114.554 -0.030 0.000 3.037 93 T HA 0.245 4.683 4.350 0.147 0.000 0.252 93 T C 1.616 176.309 174.700 -0.012 0.000 1.073 93 T CA 0.580 62.671 62.100 -0.015 0.000 1.091 93 T CB 0.134 68.994 68.868 -0.014 0.000 0.935 93 T HN 0.458 nan 8.240 nan 0.000 0.488 94 G N 1.829 110.614 108.800 -0.024 0.000 2.189 94 G HA2 -0.286 3.762 3.960 0.147 0.000 0.267 94 G HA3 -0.286 3.762 3.960 0.147 0.000 0.267 94 G C 0.078 174.969 174.900 -0.015 0.000 0.975 94 G CA 0.513 45.601 45.100 -0.020 0.000 0.644 94 G HN 0.695 nan 8.290 nan 0.000 0.537 95 K N 0.902 121.285 120.400 -0.028 0.000 2.219 95 K HA 0.394 4.802 4.320 0.147 0.000 0.258 95 K C -2.267 174.273 176.600 -0.101 0.000 1.008 95 K CA -1.646 54.610 56.287 -0.052 0.000 0.928 95 K CB 0.438 32.910 32.500 -0.047 0.000 0.983 95 K HN 0.023 nan 8.250 nan 0.000 0.484 96 P HA -0.078 nan 4.420 nan 0.000 0.266 96 P C -1.033 175.964 177.300 -0.506 0.000 1.195 96 P CA 0.235 63.139 63.100 -0.326 0.000 0.768 96 P CB 0.429 31.751 31.700 -0.629 0.000 0.838 97 D N 1.872 122.079 120.400 -0.323 0.000 2.414 97 D HA 0.129 4.857 4.640 0.147 0.000 0.232 97 D C 0.105 176.270 176.300 -0.226 0.000 1.070 97 D CA -0.516 53.323 54.000 -0.269 0.000 0.839 97 D CB 0.431 41.192 40.800 -0.065 0.000 1.079 97 D HN 0.248 nan 8.370 nan 0.000 0.521 98 Y N 1.777 122.129 120.300 0.088 0.000 2.574 98 Y HA 0.063 4.701 4.550 0.148 0.000 0.294 98 Y C 0.859 176.846 175.900 0.144 0.000 1.142 98 Y CA 0.270 58.427 58.100 0.095 0.000 1.314 98 Y CB 0.303 38.788 38.460 0.042 0.000 0.991 98 Y HN 0.150 nan 8.280 nan 0.000 0.555 99 V N 0.311 120.364 119.914 0.232 0.000 2.357 99 V HA 0.180 4.388 4.120 0.147 0.000 0.281 99 V C 0.194 176.401 176.094 0.189 0.000 1.015 99 V CA -0.965 61.486 62.300 0.252 0.000 0.827 99 V CB 1.258 33.226 31.823 0.242 0.000 1.018 99 V HN 0.033 nan 8.190 nan 0.000 0.432 100 T N 3.429 118.098 114.554 0.191 0.000 2.868 100 T HA 0.281 4.719 4.350 0.147 0.000 0.292 100 T C -0.071 174.573 174.700 -0.093 0.000 1.028 100 T CA -0.371 61.744 62.100 0.025 0.000 1.059 100 T CB 0.816 69.668 68.868 -0.027 0.000 0.991 100 T HN 0.914 nan 8.240 nan 0.000 0.531 101 D N 1.187 121.463 120.400 -0.207 0.000 2.529 101 D HA 0.311 5.039 4.640 0.147 0.000 0.273 101 D C 1.074 177.001 176.300 -0.621 0.000 1.197 101 D CA -0.595 53.200 54.000 -0.342 0.000 1.070 101 D CB 0.494 41.215 40.800 -0.131 0.000 1.134 101 D HN 0.401 nan 8.370 nan 0.000 0.590 102 S N -0.625 114.765 115.700 -0.518 0.000 2.402 102 S HA -0.043 4.515 4.470 0.147 0.000 0.229 102 S C 1.893 176.305 174.600 -0.313 0.000 1.021 102 S CA 1.081 59.048 58.200 -0.389 0.000 0.974 102 S CB -0.468 62.654 63.200 -0.130 0.000 0.800 102 S HN 0.654 nan 8.310 nan 0.000 0.484 103 A N 1.659 124.322 122.820 -0.263 0.000 1.873 103 A HA 0.161 4.569 4.320 0.147 0.000 0.215 103 A C 2.357 179.733 177.584 -0.347 0.000 1.186 103 A CA 1.603 53.476 52.037 -0.272 0.000 0.616 103 A CB -1.061 17.814 19.000 -0.208 0.000 0.823 103 A HN 0.508 nan 8.150 nan 0.000 0.442 104 A N -0.837 121.787 122.820 -0.327 0.000 1.930 104 A HA -0.013 4.395 4.320 0.147 0.000 0.217 104 A C 2.436 179.811 177.584 -0.349 0.000 1.175 104 A CA 1.938 53.777 52.037 -0.329 0.000 0.627 104 A CB -0.745 18.101 19.000 -0.257 0.000 0.815 104 A HN 0.428 nan 8.150 nan 0.000 0.443 105 S N -0.190 115.299 115.700 -0.353 0.000 2.345 105 S HA -0.031 4.527 4.470 0.147 0.000 0.220 105 S C 2.365 176.599 174.600 -0.610 0.000 1.031 105 S CA 1.194 59.209 58.200 -0.310 0.000 0.996 105 S CB -0.484 62.608 63.200 -0.181 0.000 0.882 105 S HN 0.791 nan 8.310 nan 0.000 0.445 106 A N 1.113 123.384 122.820 -0.916 0.000 1.940 106 A HA -0.138 4.271 4.320 0.147 0.000 0.219 106 A C 2.294 179.164 177.584 -1.190 0.000 1.176 106 A CA 2.142 53.154 52.037 -1.708 0.000 0.631 106 A CB -1.378 17.035 19.000 -0.980 0.000 0.814 106 A HN 0.487 nan 8.150 nan 0.000 0.446 107 T N 0.247 114.388 114.554 -0.688 0.000 2.720 107 T HA -0.060 4.378 4.350 0.147 0.000 0.268 107 T C 2.207 176.636 174.700 -0.452 0.000 1.037 107 T CA 1.634 63.435 62.100 -0.499 0.000 1.144 107 T CB -0.452 68.185 68.868 -0.386 0.000 0.864 107 T HN 0.627 nan 8.240 nan 0.000 0.444 108 A N 1.413 123.988 122.820 -0.409 0.000 1.877 108 A HA -0.107 4.301 4.320 0.147 0.000 0.216 108 A C 2.155 179.672 177.584 -0.113 0.000 1.186 108 A CA 1.881 53.764 52.037 -0.256 0.000 0.620 108 A CB -1.109 17.765 19.000 -0.211 0.000 0.822 108 A HN 0.865 nan 8.150 nan 0.000 0.443 109 W N -0.175 121.099 121.300 -0.042 0.000 2.584 109 W HA 0.164 4.832 4.660 0.013 0.000 0.264 109 W C 1.524 178.119 176.519 0.127 0.000 1.264 109 W CA 0.799 58.190 57.345 0.077 0.000 1.306 109 W CB -0.797 28.741 29.460 0.129 0.000 1.110 109 W HN 0.139 nan 8.180 nan 0.000 0.606 110 S N 0.165 115.740 115.700 -0.208 0.000 2.446 110 S HA -0.082 4.476 4.470 0.147 0.000 0.225 110 S C 1.714 176.250 174.600 -0.107 0.000 1.016 110 S CA 1.673 59.821 58.200 -0.086 0.000 0.943 110 S CB -0.309 62.696 63.200 -0.325 0.000 0.786 110 S HN 0.534 nan 8.310 nan 0.000 0.508 111 T N -3.587 110.695 114.554 -0.453 0.000 2.993 111 T HA 0.443 4.881 4.350 0.147 0.000 0.260 111 T C 1.364 175.118 174.700 -1.576 0.000 0.939 111 T CA 0.817 62.364 62.100 -0.923 0.000 0.886 111 T CB 0.428 69.027 68.868 -0.449 0.000 1.209 111 T HN 0.467 nan 8.240 nan 0.000 0.518 112 G N 0.842 109.064 108.800 -0.963 0.000 2.162 112 G HA2 -0.180 3.868 3.960 0.147 0.000 0.260 112 G HA3 -0.180 3.868 3.960 0.147 0.000 0.260 112 G C 0.039 174.795 174.900 -0.240 0.000 0.976 112 G CA 0.186 44.985 45.100 -0.502 0.000 0.655 112 G HN 1.065 nan 8.290 nan 0.000 0.533 113 V N 0.713 120.417 119.914 -0.349 0.000 2.604 113 V HA 0.660 4.868 4.120 0.147 0.000 0.305 113 V C 0.179 176.130 176.094 -0.239 0.000 1.043 113 V CA -1.313 60.819 62.300 -0.279 0.000 0.888 113 V CB 1.634 33.202 31.823 -0.425 0.000 0.995 113 V HN 0.195 nan 8.190 nan 0.000 0.429 114 K N 2.886 123.171 120.400 -0.192 0.000 2.319 114 K HA 0.417 4.825 4.320 0.147 0.000 0.265 114 K C -0.049 176.449 176.600 -0.171 0.000 1.000 114 K CA 0.144 56.313 56.287 -0.196 0.000 0.943 114 K CB 1.339 33.739 32.500 -0.167 0.000 0.950 114 K HN 0.861 nan 8.250 nan 0.000 0.485 115 T N 0.244 114.689 114.554 -0.182 0.000 2.645 115 T HA 0.450 4.888 4.350 0.147 0.000 0.300 115 T C -1.442 173.181 174.700 -0.128 0.000 1.210 115 T CA -0.738 61.260 62.100 -0.171 0.000 1.034 115 T CB 0.345 69.039 68.868 -0.291 0.000 1.537 115 T HN 0.413 nan 8.240 nan 0.000 0.492 116 Y N 0.842 121.078 120.300 -0.108 0.000 2.307 116 Y HA 0.665 5.308 4.550 0.156 0.000 0.324 116 Y C 0.466 176.313 175.900 -0.088 0.000 1.238 116 Y CA -1.376 56.671 58.100 -0.089 0.000 1.280 116 Y CB 0.012 38.426 38.460 -0.077 0.000 1.248 116 Y HN 0.347 nan 8.280 nan 0.000 0.508 117 N N 1.354 120.086 118.700 0.053 0.000 2.411 117 N HA 0.239 5.067 4.740 0.147 0.000 0.261 117 N C 1.074 176.577 175.510 -0.010 0.000 1.248 117 N CA 1.463 54.499 53.050 -0.023 0.000 0.885 117 N CB 0.790 39.291 38.487 0.022 0.000 1.062 117 N HN 1.114 nan 8.380 nan 0.000 0.471 118 G N 0.039 108.763 108.800 -0.125 0.000 2.213 118 G HA2 -0.219 3.829 3.960 0.147 0.000 0.236 118 G HA3 -0.219 3.829 3.960 0.147 0.000 0.236 118 G C 0.238 175.012 174.900 -0.211 0.000 0.991 118 G CA 0.163 45.206 45.100 -0.095 0.000 0.629 118 G HN 0.907 nan 8.290 nan 0.000 0.517 119 A N 0.312 122.819 122.820 -0.521 0.000 2.388 119 A HA 0.733 5.141 4.320 0.147 0.000 0.257 119 A C 0.134 177.489 177.584 -0.381 0.000 1.095 119 A CA 0.225 51.886 52.037 -0.626 0.000 0.791 119 A CB 0.425 18.684 19.000 -1.234 0.000 1.029 119 A HN 0.909 nan 8.150 nan 0.000 0.489 120 L N 2.091 123.154 121.223 -0.267 0.000 2.372 120 L HA 0.536 4.964 4.340 0.147 0.000 0.273 120 L C 1.091 177.828 176.870 -0.221 0.000 0.989 120 L CA 0.151 54.841 54.840 -0.249 0.000 0.841 120 L CB 1.574 43.510 42.059 -0.206 0.000 1.225 120 L HN 1.215 nan 8.230 nan 0.000 0.414 121 G N 2.816 111.477 108.800 -0.233 0.000 2.168 121 G HA2 -0.212 3.836 3.960 0.147 0.000 0.257 121 G HA3 -0.212 3.836 3.960 0.147 0.000 0.257 121 G C -0.113 174.853 174.900 0.110 0.000 0.997 121 G CA 0.419 45.445 45.100 -0.123 0.000 0.708 121 G HN 0.695 nan 8.290 nan 0.000 0.520 122 V N -2.731 117.182 119.914 -0.001 0.000 3.007 122 V HA 0.878 5.086 4.120 0.147 0.000 0.311 122 V C 0.034 176.148 176.094 0.033 0.000 1.120 122 V CA -0.489 61.847 62.300 0.059 0.000 0.980 122 V CB 2.167 34.018 31.823 0.048 0.000 1.033 122 V HN 0.411 nan 8.190 nan 0.000 0.429 123 D N 2.321 122.811 120.400 0.150 0.000 2.511 123 D HA 0.282 5.010 4.640 0.147 0.000 0.276 123 D C 1.330 177.687 176.300 0.095 0.000 1.220 123 D CA -0.194 53.857 54.000 0.085 0.000 1.077 123 D CB 0.618 41.517 40.800 0.164 0.000 1.126 123 D HN 0.825 nan 8.370 nan 0.000 0.583 124 I N -3.018 117.532 120.570 -0.033 0.000 2.916 124 I HA -0.085 4.173 4.170 0.147 0.000 0.267 124 I C 0.691 176.689 176.117 -0.198 0.000 1.263 124 I CA 0.809 62.083 61.300 -0.043 0.000 1.471 124 I CB -0.519 37.365 38.000 -0.194 0.000 1.089 124 I HN 0.223 nan 8.210 nan 0.000 0.468 125 H N 1.925 121.062 119.070 0.112 0.000 2.517 125 H HA 0.249 4.893 4.556 0.146 0.000 0.282 125 H C 0.154 175.521 175.328 0.066 0.000 1.023 125 H CA 0.178 56.263 56.048 0.061 0.000 1.169 125 H CB -0.109 29.683 29.762 0.049 0.000 1.454 125 H HN 0.538 nan 8.280 nan 0.000 0.556 126 E N 0.226 120.534 120.200 0.179 0.000 3.170 126 E HA -0.216 4.222 4.350 0.147 0.000 0.284 126 E C 0.333 176.984 176.600 0.086 0.000 0.967 126 E CA 0.504 56.994 56.400 0.150 0.000 0.919 126 E CB -0.932 28.836 29.700 0.113 0.000 1.469 126 E HN 0.401 nan 8.360 nan 0.000 0.444 127 K N 1.616 122.064 120.400 0.081 0.000 2.174 127 K HA 0.141 4.549 4.320 0.147 0.000 0.275 127 K C -0.363 176.138 176.600 -0.165 0.000 1.015 127 K CA -0.568 55.690 56.287 -0.048 0.000 0.933 127 K CB 0.755 33.217 32.500 -0.063 0.000 1.025 127 K HN -0.144 nan 8.250 nan 0.000 0.463 128 D N 2.681 122.932 120.400 -0.250 0.000 2.382 128 D HA 0.136 4.864 4.640 0.147 0.000 0.245 128 D C -0.339 175.621 176.300 -0.566 0.000 1.120 128 D CA 0.405 54.233 54.000 -0.287 0.000 0.890 128 D CB 0.527 41.098 40.800 -0.381 0.000 1.201 128 D HN 0.405 nan 8.370 nan 0.000 0.433 129 H N 0.623 119.652 119.070 -0.068 0.000 2.717 129 H HA 0.341 4.980 4.556 0.139 0.000 0.366 129 H C -2.273 173.030 175.328 -0.041 0.000 1.132 129 H CA -1.706 54.288 56.048 -0.089 0.000 1.180 129 H CB 1.810 31.500 29.762 -0.119 0.000 1.678 129 H HN 0.095 nan 8.280 nan 0.000 0.537 130 P HA -0.010 nan 4.420 nan 0.000 0.269 130 P C 0.252 177.611 177.300 0.099 0.000 1.209 130 P CA -0.060 63.087 63.100 0.079 0.000 0.776 130 P CB 0.542 32.276 31.700 0.056 0.000 0.876 131 T N -0.754 113.877 114.554 0.129 0.000 2.927 131 T HA 0.255 4.693 4.350 0.147 0.000 0.281 131 T C 1.128 175.881 174.700 0.088 0.000 0.998 131 T CA -0.579 61.564 62.100 0.072 0.000 1.019 131 T CB 0.454 69.323 68.868 0.002 0.000 1.061 131 T HN 0.151 nan 8.240 nan 0.000 0.518 132 I N 1.357 121.975 120.570 0.080 0.000 2.335 132 I HA -0.035 4.224 4.170 0.147 0.000 0.251 132 I C 2.046 177.930 176.117 -0.388 0.000 1.129 132 I CA 1.209 62.405 61.300 -0.173 0.000 1.402 132 I CB -0.557 37.255 38.000 -0.313 0.000 1.069 132 I HN 0.799 nan 8.210 nan 0.000 0.424 133 L N -0.078 120.954 121.223 -0.318 0.000 2.056 133 L HA -0.194 4.234 4.340 0.147 0.000 0.207 133 L C 2.367 179.212 176.870 -0.042 0.000 1.078 133 L CA 1.536 56.270 54.840 -0.177 0.000 0.749 133 L CB -0.452 41.632 42.059 0.041 0.000 0.901 133 L HN 0.234 nan 8.230 nan 0.000 0.433 134 E N -0.388 119.809 120.200 -0.004 0.000 2.110 134 E HA -0.270 4.169 4.350 0.147 0.000 0.193 134 E C 2.158 178.764 176.600 0.010 0.000 0.988 134 E CA 1.827 58.245 56.400 0.030 0.000 0.804 134 E CB -0.174 29.566 29.700 0.067 0.000 0.745 134 E HN 0.549 nan 8.360 nan 0.000 0.458 135 M N 0.229 119.821 119.600 -0.013 0.000 2.132 135 M HA -0.092 4.476 4.480 0.147 0.000 0.263 135 M C 2.456 178.734 176.300 -0.038 0.000 1.065 135 M CA 1.314 56.601 55.300 -0.022 0.000 1.122 135 M CB -0.117 32.462 32.600 -0.036 0.000 1.365 135 M HN 0.128 nan 8.290 nan 0.000 0.411 136 A N 0.568 123.347 122.820 -0.068 0.000 1.908 136 A HA -0.229 4.179 4.320 0.147 0.000 0.218 136 A C 2.125 179.726 177.584 0.029 0.000 1.181 136 A CA 2.126 54.151 52.037 -0.020 0.000 0.627 136 A CB -0.681 18.318 19.000 -0.001 0.000 0.818 136 A HN 0.451 nan 8.150 nan 0.000 0.445 137 K N -0.308 120.113 120.400 0.035 0.000 2.057 137 K HA -0.079 4.329 4.320 0.147 0.000 0.207 137 K C 2.033 178.651 176.600 0.031 0.000 1.049 137 K CA 1.302 57.616 56.287 0.045 0.000 0.931 137 K CB -0.347 32.182 32.500 0.048 0.000 0.714 137 K HN 0.361 nan 8.250 nan 0.000 0.440 138 A N 0.477 123.309 122.820 0.020 0.000 2.070 138 A HA -0.028 4.381 4.320 0.147 0.000 0.220 138 A C 2.053 179.646 177.584 0.014 0.000 1.159 138 A CA 1.629 53.676 52.037 0.016 0.000 0.656 138 A CB -0.499 18.508 19.000 0.012 0.000 0.800 138 A HN 0.450 nan 8.150 nan 0.000 0.453 139 A N -1.976 120.852 122.820 0.013 0.000 2.275 139 A HA 0.439 4.848 4.320 0.147 0.000 0.212 139 A C 1.658 179.256 177.584 0.023 0.000 1.201 139 A CA 1.067 53.112 52.037 0.012 0.000 0.843 139 A CB -0.749 18.253 19.000 0.003 0.000 0.873 139 A HN 1.804 nan 8.150 nan 0.000 0.492 140 G N -1.090 107.728 108.800 0.030 0.000 2.141 140 G HA2 -0.191 3.857 3.960 0.147 0.000 0.242 140 G HA3 -0.191 3.857 3.960 0.147 0.000 0.242 140 G C 0.054 174.986 174.900 0.055 0.000 0.982 140 G CA 0.224 45.346 45.100 0.037 0.000 0.662 140 G HN 0.412 nan 8.290 nan 0.000 0.527 141 L N 0.594 121.858 121.223 0.068 0.000 2.399 141 L HA 0.690 5.118 4.340 0.147 0.000 0.266 141 L C 1.208 178.154 176.870 0.127 0.000 1.114 141 L CA -0.361 54.543 54.840 0.107 0.000 0.804 141 L CB 1.195 43.327 42.059 0.121 0.000 1.146 141 L HN 0.306 nan 8.230 nan 0.000 0.451 142 A N 1.466 124.384 122.820 0.164 0.000 2.351 142 A HA 0.584 4.992 4.320 0.147 0.000 0.257 142 A C 0.081 177.789 177.584 0.207 0.000 1.087 142 A CA -0.156 51.969 52.037 0.146 0.000 0.798 142 A CB 0.360 19.426 19.000 0.110 0.000 1.033 142 A HN 0.754 nan 8.150 nan 0.000 0.488 143 T N -1.101 113.545 114.554 0.153 0.000 2.916 143 T HA 0.719 5.157 4.350 0.147 0.000 0.298 143 T C -0.286 174.490 174.700 0.127 0.000 1.031 143 T CA -0.000 62.227 62.100 0.213 0.000 0.993 143 T CB 1.714 70.713 68.868 0.218 0.000 1.045 143 T HN 1.502 nan 8.240 nan 0.000 0.454 144 G N 1.023 109.896 108.800 0.122 0.000 2.620 144 G HA2 0.598 4.646 3.960 0.147 0.000 0.301 144 G HA3 0.598 4.646 3.960 0.147 0.000 0.301 144 G C -1.610 173.324 174.900 0.057 0.000 1.347 144 G CA -0.836 44.284 45.100 0.034 0.000 0.971 144 G HN 0.768 nan 8.290 nan 0.000 0.488 145 N N 0.739 119.472 118.700 0.055 0.000 2.558 145 N HA 0.472 5.300 4.740 0.147 0.000 0.285 145 N C -1.415 174.123 175.510 0.046 0.000 1.112 145 N CA -0.265 52.830 53.050 0.075 0.000 0.857 145 N CB 1.970 40.520 38.487 0.104 0.000 1.376 145 N HN 0.270 nan 8.380 nan 0.000 0.526 146 V N 1.465 121.396 119.914 0.027 0.000 2.604 146 V HA 0.772 4.980 4.120 0.147 0.000 0.305 146 V C -0.357 175.753 176.094 0.027 0.000 1.043 146 V CA -0.603 61.710 62.300 0.023 0.000 0.888 146 V CB 1.639 33.453 31.823 -0.014 0.000 0.995 146 V HN 0.668 nan 8.190 nan 0.000 0.429 147 S N 1.774 117.499 115.700 0.040 0.000 2.537 147 S HA 0.410 4.968 4.470 0.147 0.000 0.270 147 S C 0.538 175.164 174.600 0.042 0.000 1.142 147 S CA 0.179 58.401 58.200 0.036 0.000 0.870 147 S CB 2.122 65.349 63.200 0.045 0.000 1.112 147 S HN 0.965 nan 8.310 nan 0.000 0.466 148 T N 1.100 115.668 114.554 0.024 0.000 3.129 148 T HA 0.506 4.945 4.350 0.147 0.000 0.251 148 T C 0.819 175.545 174.700 0.044 0.000 1.117 148 T CA 0.354 62.471 62.100 0.029 0.000 1.034 148 T CB -0.100 68.766 68.868 -0.002 0.000 0.968 148 T HN 0.800 nan 8.240 nan 0.000 0.526 149 A N 1.391 124.240 122.820 0.048 0.000 2.240 149 A HA 0.517 4.925 4.320 0.147 0.000 0.292 149 A C 0.107 177.724 177.584 0.055 0.000 1.121 149 A CA -0.842 51.228 52.037 0.056 0.000 0.851 149 A CB 0.281 19.316 19.000 0.058 0.000 1.167 149 A HN 0.515 nan 8.150 nan 0.000 0.503 150 E N -0.333 119.902 120.200 0.059 0.000 2.452 150 E HA 0.064 4.502 4.350 0.147 0.000 0.261 150 E C 0.392 176.977 176.600 -0.024 0.000 0.987 150 E CA -0.009 56.412 56.400 0.036 0.000 0.926 150 E CB 0.316 30.053 29.700 0.063 0.000 0.934 150 E HN 0.515 nan 8.360 nan 0.000 0.452 151 L N 2.571 123.782 121.223 -0.020 0.000 2.362 151 L HA -0.208 4.220 4.340 0.147 0.000 0.219 151 L C 1.696 178.474 176.870 -0.153 0.000 1.134 151 L CA 0.933 55.751 54.840 -0.038 0.000 0.807 151 L CB -0.171 41.906 42.059 0.030 0.000 0.927 151 L HN 0.514 nan 8.230 nan 0.000 0.447 152 Q N -0.909 118.691 119.800 -0.333 0.000 2.451 152 Q HA -0.003 4.425 4.340 0.147 0.000 0.206 152 Q C 0.493 176.120 176.000 -0.622 0.000 0.947 152 Q CA 0.278 55.690 55.803 -0.653 0.000 0.937 152 Q CB -0.197 27.742 28.738 -1.332 0.000 1.025 152 Q HN 0.263 nan 8.270 nan 0.000 0.511 153 D N -0.661 119.551 120.400 -0.313 0.000 2.361 153 D HA 0.137 4.865 4.640 0.147 0.000 0.239 153 D C 0.900 177.159 176.300 -0.068 0.000 1.200 153 D CA 0.454 54.406 54.000 -0.081 0.000 0.915 153 D CB 0.900 41.721 40.800 0.034 0.000 1.170 153 D HN 0.105 nan 8.370 nan 0.000 0.444 154 A N 1.625 124.433 122.820 -0.020 0.000 1.908 154 A HA -0.150 4.258 4.320 0.147 0.000 0.218 154 A C 2.336 179.867 177.584 -0.087 0.000 1.181 154 A CA 1.733 53.728 52.037 -0.071 0.000 0.627 154 A CB -0.673 18.280 19.000 -0.080 0.000 0.818 154 A HN 0.443 nan 8.150 nan 0.000 0.445 155 V N 0.946 120.852 119.914 -0.013 0.000 2.270 155 V HA -0.127 4.081 4.120 0.147 0.000 0.245 155 V C -0.053 176.083 176.094 0.069 0.000 1.043 155 V CA 2.290 64.628 62.300 0.064 0.000 1.014 155 V CB -1.460 30.483 31.823 0.199 0.000 0.645 155 V HN 0.466 nan 8.190 nan 0.000 0.447 156 P HA -0.106 nan 4.420 nan 0.000 0.219 156 P C 1.569 178.858 177.300 -0.018 0.000 1.150 156 P CA 2.013 65.138 63.100 0.041 0.000 0.814 156 P CB -0.049 31.666 31.700 0.025 0.000 0.787 157 A N 0.814 123.587 122.820 -0.078 0.000 1.933 157 A HA -0.029 4.379 4.320 0.147 0.000 0.218 157 A C 2.465 179.954 177.584 -0.157 0.000 1.175 157 A CA 1.914 53.874 52.037 -0.128 0.000 0.628 157 A CB -1.515 17.386 19.000 -0.165 0.000 0.814 157 A HN 0.223 nan 8.150 nan 0.000 0.444 158 A N -0.360 122.356 122.820 -0.173 0.000 2.070 158 A HA 0.013 4.421 4.320 0.147 0.000 0.220 158 A C 1.992 179.442 177.584 -0.223 0.000 1.159 158 A CA 1.284 53.168 52.037 -0.255 0.000 0.656 158 A CB -0.526 18.266 19.000 -0.346 0.000 0.800 158 A HN 0.493 nan 8.150 nan 0.000 0.453 159 L N -0.677 120.485 121.223 -0.101 0.000 2.376 159 L HA -0.065 4.364 4.340 0.147 0.000 0.219 159 L C 1.786 178.616 176.870 -0.066 0.000 1.133 159 L CA 1.145 55.965 54.840 -0.033 0.000 0.816 159 L CB 0.035 42.158 42.059 0.106 0.000 0.933 159 L HN 0.461 nan 8.230 nan 0.000 0.449 160 V N -5.704 114.140 119.914 -0.117 0.000 3.411 160 V HA 0.563 4.771 4.120 0.147 0.000 0.287 160 V C 0.368 176.376 176.094 -0.142 0.000 1.543 160 V CA -0.033 62.220 62.300 -0.077 0.000 1.028 160 V CB 0.197 32.011 31.823 -0.015 0.000 0.840 160 V HN 0.067 nan 8.190 nan 0.000 0.435 161 A N 0.200 122.841 122.820 -0.299 0.000 2.414 161 A HA 0.839 5.247 4.320 0.147 0.000 0.306 161 A C -1.085 176.199 177.584 -0.500 0.000 1.054 161 A CA -0.449 51.430 52.037 -0.264 0.000 0.724 161 A CB 1.072 19.974 19.000 -0.163 0.000 1.267 161 A HN 0.493 nan 8.150 nan 0.000 0.418 162 H N 1.925 120.960 119.070 -0.059 0.000 2.792 162 H HA 0.509 5.148 4.556 0.138 0.000 0.298 162 H C -0.735 174.564 175.328 -0.049 0.000 1.042 162 H CA -0.301 55.708 56.048 -0.064 0.000 1.300 162 H CB 1.179 30.904 29.762 -0.061 0.000 1.431 162 H HN 0.706 nan 8.280 nan 0.000 0.496 163 V N 0.033 119.948 119.914 0.001 0.000 3.049 163 V HA 0.339 4.547 4.120 0.147 0.000 0.309 163 V C 1.143 177.243 176.094 0.010 0.000 1.148 163 V CA -0.817 61.490 62.300 0.011 0.000 0.990 163 V CB 1.876 33.698 31.823 -0.003 0.000 1.039 163 V HN 0.666 nan 8.190 nan 0.000 0.430 164 T N -1.506 113.079 114.554 0.053 0.000 3.085 164 T HA 0.178 4.616 4.350 0.147 0.000 0.263 164 T C 0.751 175.531 174.700 0.133 0.000 1.127 164 T CA 0.941 63.115 62.100 0.123 0.000 1.103 164 T CB -0.120 68.833 68.868 0.141 0.000 0.921 164 T HN 1.281 nan 8.240 nan 0.000 0.510 165 S N 0.645 116.382 115.700 0.061 0.000 2.572 165 S HA 0.381 4.939 4.470 0.147 0.000 0.274 165 S C 0.860 175.474 174.600 0.023 0.000 1.150 165 S CA -1.052 57.178 58.200 0.051 0.000 0.944 165 S CB 1.492 64.727 63.200 0.059 0.000 1.071 165 S HN 0.471 nan 8.310 nan 0.000 0.479 166 R N 3.301 123.805 120.500 0.008 0.000 2.293 166 R HA 0.036 4.464 4.340 0.147 0.000 0.219 166 R C 0.961 177.340 176.300 0.131 0.000 1.091 166 R CA 1.067 57.189 56.100 0.037 0.000 1.004 166 R CB -0.368 29.938 30.300 0.010 0.000 0.865 166 R HN 0.499 nan 8.270 nan 0.000 0.469 167 K N 0.370 120.809 120.400 0.065 0.000 2.439 167 K HA 0.032 4.441 4.320 0.147 0.000 0.197 167 K C 0.198 176.834 176.600 0.060 0.000 1.041 167 K CA 0.429 56.718 56.287 0.003 0.000 0.970 167 K CB 0.160 32.632 32.500 -0.047 0.000 0.773 167 K HN 0.164 nan 8.250 nan 0.000 0.479 168 c N 2.337 121.005 118.600 0.114 0.000 3.247 168 c HA 0.124 4.783 4.570 0.147 0.000 0.573 168 c C 1.332 175.516 174.090 0.157 0.000 1.106 168 c CA -0.779 55.606 56.329 0.092 0.000 1.209 168 c CB -2.192 40.346 42.510 0.047 0.000 1.460 168 c HN 0.358 nan 8.230 nan 0.000 0.634 169 Y N 1.526 121.789 120.300 -0.061 0.000 2.163 169 Y HA 0.133 4.773 4.550 0.150 0.000 0.288 169 Y C 1.838 177.666 175.900 -0.119 0.000 1.136 169 Y CA 1.491 59.539 58.100 -0.085 0.000 1.147 169 Y CB -0.524 37.893 38.460 -0.072 0.000 0.987 169 Y HN 0.532 nan 8.280 nan 0.000 0.509 170 G N -2.807 106.038 108.800 0.076 0.000 2.949 170 G HA2 0.375 4.423 3.960 0.147 0.000 0.285 170 G HA3 0.375 4.423 3.960 0.147 0.000 0.285 170 G C -2.186 172.706 174.900 -0.013 0.000 1.395 170 G CA -1.153 43.933 45.100 -0.023 0.000 0.901 170 G HN -0.253 nan 8.290 nan 0.000 0.519 171 P HA -0.166 nan 4.420 nan 0.000 0.215 171 P C 2.246 179.544 177.300 -0.004 0.000 1.157 171 P CA 2.222 65.315 63.100 -0.011 0.000 0.874 171 P CB 0.227 31.921 31.700 -0.009 0.000 0.790 172 S N -0.777 114.920 115.700 -0.005 0.000 2.354 172 S HA -0.222 4.336 4.470 0.147 0.000 0.219 172 S C 2.031 176.627 174.600 -0.006 0.000 1.035 172 S CA 1.809 60.006 58.200 -0.005 0.000 1.037 172 S CB -1.231 61.965 63.200 -0.007 0.000 0.956 172 S HN 0.085 nan 8.310 nan 0.000 0.428 173 A N 0.229 123.045 122.820 -0.007 0.000 1.972 173 A HA -0.040 4.368 4.320 0.147 0.000 0.219 173 A C 2.349 179.933 177.584 0.000 0.000 1.169 173 A CA 2.219 54.249 52.037 -0.012 0.000 0.635 173 A CB -1.410 17.577 19.000 -0.022 0.000 0.810 173 A HN 0.639 nan 8.150 nan 0.000 0.446 174 T N -0.233 114.325 114.554 0.008 0.000 2.770 174 T HA -0.080 4.358 4.350 0.147 0.000 0.263 174 T C 2.225 176.929 174.700 0.006 0.000 1.039 174 T CA 1.571 63.677 62.100 0.010 0.000 1.142 174 T CB -0.288 68.586 68.868 0.009 0.000 0.868 174 T HN 0.469 nan 8.240 nan 0.000 0.435 175 S N 0.851 116.553 115.700 0.003 0.000 2.399 175 S HA -0.120 4.438 4.470 0.147 0.000 0.231 175 S C 2.038 176.638 174.600 0.000 0.000 1.022 175 S CA 1.086 59.287 58.200 0.002 0.000 0.983 175 S CB -0.189 63.012 63.200 0.001 0.000 0.803 175 S HN 0.591 nan 8.310 nan 0.000 0.480 176 E N 0.864 121.063 120.200 -0.002 0.000 2.033 176 E HA -0.050 4.389 4.350 0.147 0.000 0.189 176 E C 1.623 178.221 176.600 -0.002 0.000 0.979 176 E CA 0.848 57.245 56.400 -0.005 0.000 0.802 176 E CB 0.064 29.759 29.700 -0.009 0.000 0.763 176 E HN 0.353 nan 8.360 nan 0.000 0.449 177 K N -1.081 119.319 120.400 -0.000 0.000 2.334 177 K HA 0.167 4.576 4.320 0.147 0.000 0.195 177 K C 0.278 176.886 176.600 0.013 0.000 1.045 177 K CA 0.144 56.433 56.287 0.004 0.000 1.004 177 K CB 0.935 33.435 32.500 0.000 0.000 0.837 177 K HN 0.080 nan 8.250 nan 0.000 0.510 178 c N 2.373 120.982 118.600 0.015 0.000 3.163 178 c HA 0.250 4.908 4.570 0.147 0.000 0.228 178 c C -1.709 172.390 174.090 0.015 0.000 1.593 178 c CA -1.331 55.011 56.329 0.021 0.000 1.489 178 c CB 0.276 42.802 42.510 0.026 0.000 2.294 178 c HN 0.237 nan 8.230 nan 0.000 0.508 179 P HA -0.109 nan 4.420 nan 0.000 0.216 179 P C 1.682 178.987 177.300 0.008 0.000 1.150 179 P CA 1.817 64.921 63.100 0.007 0.000 0.837 179 P CB 0.146 31.848 31.700 0.003 0.000 0.786 180 G N -0.336 108.469 108.800 0.010 0.000 2.470 180 G HA2 -0.224 3.824 3.960 0.147 0.000 0.220 180 G HA3 -0.224 3.824 3.960 0.147 0.000 0.220 180 G C 1.326 176.233 174.900 0.012 0.000 1.121 180 G CA 0.590 45.696 45.100 0.009 0.000 0.766 180 G HN 0.358 nan 8.290 nan 0.000 0.553 181 N N 0.222 118.931 118.700 0.016 0.000 2.373 181 N HA 0.303 5.131 4.740 0.147 0.000 0.181 181 N C 1.045 176.564 175.510 0.015 0.000 1.082 181 N CA 0.040 53.100 53.050 0.018 0.000 0.885 181 N CB 0.299 38.800 38.487 0.023 0.000 0.977 181 N HN 0.298 nan 8.380 nan 0.000 0.462 182 A N 0.788 123.615 122.820 0.012 0.000 2.511 182 A HA 0.035 4.443 4.320 0.147 0.000 0.242 182 A C 1.244 178.835 177.584 0.012 0.000 1.069 182 A CA -0.232 51.811 52.037 0.011 0.000 0.763 182 A CB 0.180 19.184 19.000 0.008 0.000 1.001 182 A HN 0.260 nan 8.150 nan 0.000 0.498 183 L N 1.721 122.953 121.223 0.016 0.000 2.012 183 L HA -0.173 4.255 4.340 0.147 0.000 0.210 183 L C 2.539 179.418 176.870 0.016 0.000 1.073 183 L CA 2.701 57.554 54.840 0.022 0.000 0.748 183 L CB -0.408 41.672 42.059 0.035 0.000 0.891 183 L HN 0.890 nan 8.230 nan 0.000 0.431 184 E N -0.344 119.863 120.200 0.012 0.000 2.482 184 E HA -0.181 4.257 4.350 0.147 0.000 0.196 184 E C 1.210 177.813 176.600 0.004 0.000 1.047 184 E CA 0.784 57.189 56.400 0.007 0.000 0.869 184 E CB -0.222 29.482 29.700 0.007 0.000 0.836 184 E HN 0.556 nan 8.360 nan 0.000 0.520 185 K N 0.032 120.434 120.400 0.004 0.000 2.397 185 K HA 0.243 4.651 4.320 0.147 0.000 0.202 185 K C 0.614 177.215 176.600 0.002 0.000 1.022 185 K CA 0.361 56.650 56.287 0.002 0.000 1.141 185 K CB 0.767 33.269 32.500 0.003 0.000 0.857 185 K HN 0.263 nan 8.250 nan 0.000 0.514 186 G N 0.882 109.683 108.800 0.003 0.000 2.176 186 G HA2 -0.208 3.840 3.960 0.147 0.000 0.232 186 G HA3 -0.208 3.840 3.960 0.147 0.000 0.232 186 G C 0.379 175.280 174.900 0.003 0.000 0.986 186 G CA -0.302 44.799 45.100 0.001 0.000 0.643 186 G HN 0.486 nan 8.290 nan 0.000 0.522 187 G N -0.705 108.100 108.800 0.007 0.000 2.568 187 G HA2 0.572 4.620 3.960 0.147 0.000 0.293 187 G HA3 0.572 4.620 3.960 0.147 0.000 0.293 187 G C 0.775 175.685 174.900 0.015 0.000 1.347 187 G CA 0.088 45.193 45.100 0.009 0.000 1.039 187 G HN 0.238 nan 8.290 nan 0.000 0.523 188 K N -0.521 119.890 120.400 0.019 0.000 2.432 188 K HA 0.302 4.710 4.320 0.147 0.000 0.196 188 K C 1.068 177.689 176.600 0.034 0.000 1.038 188 K CA 0.756 57.061 56.287 0.029 0.000 0.986 188 K CB 0.104 32.624 32.500 0.034 0.000 0.782 188 K HN 0.897 nan 8.250 nan 0.000 0.485 189 G N 0.884 109.699 108.800 0.025 0.000 2.408 189 G HA2 -0.184 3.864 3.960 0.147 0.000 0.682 189 G HA3 -0.184 3.864 3.960 0.147 0.000 0.682 189 G C -0.425 174.476 174.900 0.003 0.000 1.303 189 G CA -0.514 44.597 45.100 0.017 0.000 0.966 189 G HN 0.168 nan 8.290 nan 0.000 0.560 190 S N -0.902 114.790 115.700 -0.014 0.000 2.596 190 S HA 0.447 5.005 4.470 0.147 0.000 0.260 190 S C 1.858 176.424 174.600 -0.057 0.000 1.336 190 S CA 0.255 58.437 58.200 -0.029 0.000 0.993 190 S CB 0.696 63.870 63.200 -0.044 0.000 0.923 190 S HN 0.969 nan 8.310 nan 0.000 0.567 191 I N 0.945 121.473 120.570 -0.071 0.000 2.151 191 I HA -0.226 4.033 4.170 0.147 0.000 0.243 191 I C 2.712 178.729 176.117 -0.168 0.000 1.080 191 I CA 1.863 63.091 61.300 -0.120 0.000 1.339 191 I CB -0.963 36.942 38.000 -0.159 0.000 1.039 191 I HN 0.754 nan 8.210 nan 0.000 0.409 192 T N -0.238 114.174 114.554 -0.236 0.000 2.821 192 T HA -0.160 4.278 4.350 0.147 0.000 0.267 192 T C 1.734 176.276 174.700 -0.262 0.000 1.046 192 T CA 1.266 63.144 62.100 -0.369 0.000 1.139 192 T CB -0.222 68.265 68.868 -0.636 0.000 0.871 192 T HN 0.412 nan 8.240 nan 0.000 0.454 193 E N 1.023 121.122 120.200 -0.169 0.000 2.072 193 E HA -0.114 4.324 4.350 0.147 0.000 0.191 193 E C 2.524 179.095 176.600 -0.048 0.000 0.985 193 E CA 0.858 57.202 56.400 -0.093 0.000 0.801 193 E CB -0.076 29.602 29.700 -0.036 0.000 0.750 193 E HN 0.543 nan 8.360 nan 0.000 0.452 194 Q N 0.486 120.262 119.800 -0.039 0.000 2.119 194 Q HA -0.123 4.305 4.340 0.147 0.000 0.201 194 Q C 2.408 178.407 176.000 -0.001 0.000 0.972 194 Q CA 0.720 56.524 55.803 0.001 0.000 0.847 194 Q CB -0.113 28.632 28.738 0.012 0.000 0.903 194 Q HN 0.312 nan 8.270 nan 0.000 0.433 195 L N 0.664 121.863 121.223 -0.041 0.000 2.012 195 L HA -0.229 4.199 4.340 0.147 0.000 0.210 195 L C 2.078 178.964 176.870 0.027 0.000 1.073 195 L CA 1.281 56.112 54.840 -0.015 0.000 0.748 195 L CB -0.143 41.888 42.059 -0.047 0.000 0.891 195 L HN 0.234 nan 8.230 nan 0.000 0.431 196 L N -0.201 121.011 121.223 -0.018 0.000 2.093 196 L HA -0.199 4.229 4.340 0.147 0.000 0.208 196 L C 2.313 179.249 176.870 0.111 0.000 1.085 196 L CA 0.894 55.736 54.840 0.004 0.000 0.755 196 L CB -0.730 41.257 42.059 -0.121 0.000 0.904 196 L HN 0.392 nan 8.230 nan 0.000 0.435 197 N N 0.380 119.119 118.700 0.064 0.000 2.142 197 N HA -0.126 4.702 4.740 0.147 0.000 0.186 197 N C 1.895 177.459 175.510 0.091 0.000 1.023 197 N CA 1.484 54.583 53.050 0.081 0.000 0.852 197 N CB -0.255 38.277 38.487 0.076 0.000 0.998 197 N HN 0.282 nan 8.380 nan 0.000 0.424 198 A N 0.629 123.502 122.820 0.089 0.000 1.933 198 A HA -0.074 4.334 4.320 0.147 0.000 0.218 198 A C 1.056 178.696 177.584 0.093 0.000 1.175 198 A CA 0.826 52.914 52.037 0.086 0.000 0.628 198 A CB -0.403 18.643 19.000 0.077 0.000 0.814 198 A HN 0.396 nan 8.150 nan 0.000 0.444 199 R N -1.740 118.845 120.500 0.142 0.000 3.209 199 R HA -0.164 4.264 4.340 0.147 0.000 0.252 199 R C 0.185 176.527 176.300 0.069 0.000 0.958 199 R CA 0.102 56.275 56.100 0.121 0.000 0.651 199 R CB -2.053 28.253 30.300 0.009 0.000 1.142 199 R HN 0.909 nan 8.270 nan 0.000 0.441 200 A N 0.766 123.652 122.820 0.111 0.000 2.507 200 A HA 0.004 4.412 4.320 0.147 0.000 0.235 200 A C 1.169 178.787 177.584 0.056 0.000 1.070 200 A CA 0.404 52.496 52.037 0.092 0.000 0.768 200 A CB 0.229 19.297 19.000 0.113 0.000 1.011 200 A HN 0.563 nan 8.150 nan 0.000 0.502 201 D N -0.243 120.177 120.400 0.034 0.000 2.144 201 D HA -0.039 4.689 4.640 0.147 0.000 0.199 201 D C 0.027 176.327 176.300 -0.000 0.000 0.984 201 D CA 1.568 55.565 54.000 -0.005 0.000 0.834 201 D CB 0.028 40.820 40.800 -0.012 0.000 0.955 201 D HN 0.214 nan 8.370 nan 0.000 0.465 202 V N 0.816 120.739 119.914 0.015 0.000 2.569 202 V HA 0.255 4.463 4.120 0.147 0.000 0.301 202 V C -0.426 175.690 176.094 0.038 0.000 1.044 202 V CA -0.492 61.814 62.300 0.010 0.000 0.874 202 V CB 2.206 34.004 31.823 -0.042 0.000 1.002 202 V HN -0.127 nan 8.190 nan 0.000 0.424 203 T N 6.705 121.289 114.554 0.051 0.000 2.881 203 T HA 0.735 5.173 4.350 0.147 0.000 0.291 203 T C -0.766 173.952 174.700 0.031 0.000 0.990 203 T CA -0.351 61.777 62.100 0.048 0.000 0.976 203 T CB 1.045 69.947 68.868 0.058 0.000 0.970 203 T HN 0.388 nan 8.240 nan 0.000 0.438 204 L N 2.669 123.931 121.223 0.065 0.000 2.438 204 L HA 0.868 5.297 4.340 0.147 0.000 0.270 204 L C 0.413 177.385 176.870 0.171 0.000 0.972 204 L CA -0.595 54.341 54.840 0.159 0.000 0.831 204 L CB 2.037 44.244 42.059 0.246 0.000 1.273 204 L HN 0.914 nan 8.230 nan 0.000 0.405 205 G N 1.307 110.222 108.800 0.192 0.000 2.335 205 G HA2 0.489 4.537 3.960 0.147 0.000 0.291 205 G HA3 0.489 4.537 3.960 0.147 0.000 0.291 205 G C -0.926 174.057 174.900 0.139 0.000 1.261 205 G CA 0.020 45.227 45.100 0.178 0.000 0.871 205 G HN 0.751 nan 8.290 nan 0.000 0.491 206 G N -2.039 106.820 108.800 0.098 0.000 2.531 206 G HA2 0.605 4.653 3.960 0.147 0.000 0.281 206 G HA3 0.605 4.653 3.960 0.147 0.000 0.281 206 G C 1.068 175.998 174.900 0.051 0.000 1.382 206 G CA 0.558 45.702 45.100 0.073 0.000 1.045 206 G HN 2.338 nan 8.290 nan 0.000 0.533 207 G N -2.246 106.596 108.800 0.070 0.000 2.165 207 G HA2 0.146 4.194 3.960 0.147 0.000 0.226 207 G HA3 0.146 4.194 3.960 0.147 0.000 0.226 207 G C 1.124 176.134 174.900 0.183 0.000 1.035 207 G CA 0.968 46.132 45.100 0.107 0.000 0.744 207 G HN 1.591 nan 8.290 nan 0.000 0.501 208 A N 0.008 122.885 122.820 0.096 0.000 1.978 208 A HA 0.007 4.415 4.320 0.147 0.000 0.220 208 A C 2.183 179.879 177.584 0.188 0.000 1.170 208 A CA 2.443 54.536 52.037 0.094 0.000 0.636 208 A CB -0.334 18.645 19.000 -0.034 0.000 0.810 208 A HN 0.749 nan 8.150 nan 0.000 0.448 209 K N -0.655 119.825 120.400 0.134 0.000 2.044 209 K HA -0.193 4.215 4.320 0.147 0.000 0.210 209 K C 1.809 178.474 176.600 0.109 0.000 1.049 209 K CA 2.065 58.415 56.287 0.105 0.000 0.927 209 K CB -0.428 32.125 32.500 0.089 0.000 0.713 209 K HN 0.429 nan 8.250 nan 0.000 0.443 210 T N 0.496 115.113 114.554 0.105 0.000 2.962 210 T HA -0.067 4.371 4.350 0.147 0.000 0.270 210 T C 1.263 175.918 174.700 -0.075 0.000 1.088 210 T CA 0.980 63.080 62.100 -0.000 0.000 1.127 210 T CB -0.230 68.602 68.868 -0.061 0.000 0.883 210 T HN 0.185 nan 8.240 nan 0.000 0.493 211 F N 1.419 121.342 119.950 -0.045 0.000 2.546 211 F HA 0.162 4.775 4.527 0.143 0.000 0.298 211 F C 2.359 178.129 175.800 -0.050 0.000 1.120 211 F CA 0.212 58.170 58.000 -0.070 0.000 1.456 211 F CB -0.387 38.548 39.000 -0.108 0.000 1.088 211 F HN 0.143 nan 8.300 nan 0.000 0.572 212 A N -0.683 122.206 122.820 0.116 0.000 2.119 212 A HA -0.037 4.371 4.320 0.147 0.000 0.216 212 A C 1.051 178.656 177.584 0.035 0.000 1.152 212 A CA 0.229 52.304 52.037 0.064 0.000 0.708 212 A CB -0.502 18.528 19.000 0.049 0.000 0.805 212 A HN 0.271 nan 8.150 nan 0.000 0.460 213 E N 0.893 121.101 120.200 0.013 0.000 2.390 213 E HA 0.279 4.717 4.350 0.147 0.000 0.261 213 E C 0.038 176.641 176.600 0.005 0.000 1.076 213 E CA 0.335 56.736 56.400 0.000 0.000 0.905 213 E CB 0.563 30.250 29.700 -0.021 0.000 0.984 213 E HN 0.447 nan 8.360 nan 0.000 0.427 214 T N -1.415 113.147 114.554 0.013 0.000 2.902 214 T HA 0.592 5.030 4.350 0.147 0.000 0.283 214 T C 0.033 174.750 174.700 0.028 0.000 1.009 214 T CA -1.067 61.049 62.100 0.027 0.000 1.051 214 T CB 1.601 70.489 68.868 0.033 0.000 0.999 214 T HN 0.474 nan 8.240 nan 0.000 0.474 215 A N 1.938 124.789 122.820 0.051 0.000 2.386 215 A HA 0.518 4.926 4.320 0.147 0.000 0.248 215 A C 1.445 179.059 177.584 0.050 0.000 1.082 215 A CA -0.115 51.958 52.037 0.060 0.000 0.789 215 A CB -0.011 19.058 19.000 0.116 0.000 1.025 215 A HN 1.176 nan 8.150 nan 0.000 0.490 216 T N -2.060 112.517 114.554 0.039 0.000 3.054 216 T HA 0.583 5.021 4.350 0.147 0.000 0.255 216 T C 0.327 175.040 174.700 0.022 0.000 1.035 216 T CA 0.661 62.776 62.100 0.025 0.000 0.941 216 T CB -0.249 68.629 68.868 0.017 0.000 1.026 216 T HN 1.913 nan 8.240 nan 0.000 0.533 217 A N -0.537 122.301 122.820 0.030 0.000 2.511 217 A HA 0.796 5.204 4.320 0.147 0.000 0.293 217 A C 0.335 177.930 177.584 0.018 0.000 1.098 217 A CA -0.177 51.869 52.037 0.015 0.000 0.643 217 A CB 0.466 19.472 19.000 0.011 0.000 1.302 217 A HN 1.520 nan 8.150 nan 0.000 0.446 218 G N -0.441 108.347 108.800 -0.021 0.000 2.741 218 G HA2 -0.054 3.994 3.960 0.147 0.000 0.222 218 G HA3 -0.054 3.994 3.960 0.147 0.000 0.222 218 G C 0.639 175.435 174.900 -0.173 0.000 1.364 218 G CA 1.104 46.164 45.100 -0.066 0.000 0.866 218 G HN 1.673 nan 8.290 nan 0.000 0.555 219 E N -0.921 119.030 120.200 -0.415 0.000 2.153 219 E HA -0.079 4.359 4.350 0.147 0.000 0.194 219 E C 1.164 177.317 176.600 -0.744 0.000 0.988 219 E CA 1.677 57.608 56.400 -0.783 0.000 0.811 219 E CB -0.078 28.745 29.700 -1.461 0.000 0.746 219 E HN 0.544 nan 8.360 nan 0.000 0.466 220 W N 1.949 123.256 121.300 0.012 0.000 3.015 220 W HA 0.228 4.976 4.660 0.148 0.000 0.429 220 W C 0.088 176.612 176.519 0.008 0.000 0.976 220 W CA -0.721 56.632 57.345 0.013 0.000 2.086 220 W CB -0.530 28.942 29.460 0.020 0.000 1.125 220 W HN 0.156 nan 8.180 nan 0.000 0.721 221 Q N 0.422 120.276 119.800 0.091 0.000 2.283 221 Q HA 0.243 4.671 4.340 0.147 0.000 0.301 221 Q C 1.473 177.513 176.000 0.068 0.000 1.063 221 Q CA 2.074 57.917 55.803 0.067 0.000 0.952 221 Q CB 0.494 29.242 28.738 0.017 0.000 1.166 221 Q HN 0.484 nan 8.270 nan 0.000 0.381 222 G N 3.163 112.001 108.800 0.065 0.000 2.205 222 G HA2 -0.289 3.759 3.960 0.147 0.000 0.261 222 G HA3 -0.289 3.759 3.960 0.147 0.000 0.261 222 G C -0.230 174.710 174.900 0.066 0.000 0.980 222 G CA 0.388 45.519 45.100 0.053 0.000 0.632 222 G HN 0.565 nan 8.290 nan 0.000 0.533 223 K N 1.576 122.037 120.400 0.101 0.000 2.118 223 K HA 0.522 4.930 4.320 0.147 0.000 0.267 223 K C 1.124 177.772 176.600 0.080 0.000 0.991 223 K CA 0.122 56.471 56.287 0.103 0.000 0.916 223 K CB 0.946 33.544 32.500 0.163 0.000 1.041 223 K HN 0.349 nan 8.250 nan 0.000 0.455 224 T N -1.020 113.569 114.554 0.058 0.000 2.802 224 T HA 0.072 4.510 4.350 0.147 0.000 0.305 224 T C 1.483 176.208 174.700 0.042 0.000 1.053 224 T CA -0.393 61.734 62.100 0.046 0.000 1.058 224 T CB 0.344 69.239 68.868 0.044 0.000 0.988 224 T HN 0.466 nan 8.240 nan 0.000 0.539 225 L N 0.152 121.396 121.223 0.035 0.000 2.201 225 L HA 0.020 4.448 4.340 0.147 0.000 0.212 225 L C 3.143 180.085 176.870 0.121 0.000 1.105 225 L CA 1.118 55.972 54.840 0.023 0.000 0.775 225 L CB -0.592 41.405 42.059 -0.103 0.000 0.913 225 L HN 0.777 nan 8.230 nan 0.000 0.440 226 R N 0.857 121.449 120.500 0.154 0.000 2.081 226 R HA -0.187 4.241 4.340 0.147 0.000 0.235 226 R C 2.042 178.325 176.300 -0.030 0.000 1.131 226 R CA 1.644 57.766 56.100 0.038 0.000 0.960 226 R CB -0.054 30.245 30.300 -0.002 0.000 0.856 226 R HN 0.385 nan 8.270 nan 0.000 0.436 227 E N 0.164 120.362 120.200 -0.004 0.000 2.110 227 E HA -0.261 4.177 4.350 0.147 0.000 0.193 227 E C 2.069 178.644 176.600 -0.042 0.000 0.988 227 E CA 1.307 57.704 56.400 -0.004 0.000 0.804 227 E CB -0.048 29.672 29.700 0.034 0.000 0.745 227 E HN 0.449 nan 8.360 nan 0.000 0.458 228 Q N 0.629 120.375 119.800 -0.090 0.000 2.061 228 Q HA -0.221 4.207 4.340 0.147 0.000 0.204 228 Q C 2.178 177.971 176.000 -0.345 0.000 0.984 228 Q CA 1.600 57.209 55.803 -0.323 0.000 0.846 228 Q CB -0.157 28.375 28.738 -0.343 0.000 0.902 228 Q HN 0.252 nan 8.270 nan 0.000 0.421 229 A N 0.675 123.362 122.820 -0.221 0.000 1.883 229 A HA -0.280 4.128 4.320 0.147 0.000 0.217 229 A C 1.972 179.551 177.584 -0.009 0.000 1.186 229 A CA 1.835 53.750 52.037 -0.204 0.000 0.624 229 A CB -0.693 18.074 19.000 -0.388 0.000 0.822 229 A HN 0.583 nan 8.150 nan 0.000 0.444 230 Q N -0.768 119.004 119.800 -0.046 0.000 2.061 230 Q HA -0.137 4.291 4.340 0.147 0.000 0.204 230 Q C 2.399 178.407 176.000 0.013 0.000 0.984 230 Q CA 1.540 57.342 55.803 -0.003 0.000 0.846 230 Q CB -0.413 28.316 28.738 -0.015 0.000 0.902 230 Q HN 0.689 nan 8.270 nan 0.000 0.421 231 A N 1.057 123.870 122.820 -0.012 0.000 2.015 231 A HA -0.140 4.269 4.320 0.147 0.000 0.219 231 A C 1.715 179.326 177.584 0.044 0.000 1.163 231 A CA 1.031 53.095 52.037 0.045 0.000 0.646 231 A CB -0.201 18.871 19.000 0.120 0.000 0.806 231 A HN 0.192 nan 8.150 nan 0.000 0.448 232 R N -1.439 119.037 120.500 -0.041 0.000 2.334 232 R HA 0.257 4.685 4.340 0.147 0.000 0.220 232 R C 1.099 177.397 176.300 -0.005 0.000 0.917 232 R CA 0.497 56.585 56.100 -0.020 0.000 1.073 232 R CB 0.051 30.274 30.300 -0.129 0.000 1.056 232 R HN 0.631 nan 8.270 nan 0.000 0.506 233 G N 0.093 108.904 108.800 0.018 0.000 2.176 233 G HA2 -0.301 3.747 3.960 0.147 0.000 0.232 233 G HA3 -0.301 3.747 3.960 0.147 0.000 0.232 233 G C -0.139 174.724 174.900 -0.062 0.000 0.986 233 G CA -0.472 44.608 45.100 -0.034 0.000 0.643 233 G HN 0.283 nan 8.290 nan 0.000 0.522 234 Y N 1.257 121.512 120.300 -0.074 0.000 2.480 234 Y HA 0.367 5.002 4.550 0.143 0.000 0.338 234 Y C 1.405 177.259 175.900 -0.078 0.000 1.220 234 Y CA 0.449 58.501 58.100 -0.080 0.000 1.430 234 Y CB 0.526 38.924 38.460 -0.104 0.000 1.311 234 Y HN 0.250 nan 8.280 nan 0.000 0.575 235 Q N 3.217 123.063 119.800 0.077 0.000 2.349 235 Q HA 0.298 4.726 4.340 0.147 0.000 0.254 235 Q C -1.358 174.642 176.000 0.001 0.000 0.980 235 Q CA -0.736 55.079 55.803 0.021 0.000 0.924 235 Q CB 0.781 29.518 28.738 -0.003 0.000 1.209 235 Q HN 0.359 nan 8.270 nan 0.000 0.445 236 L N 3.262 124.457 121.223 -0.046 0.000 2.312 236 L HA 0.463 4.891 4.340 0.147 0.000 0.281 236 L C -0.076 176.722 176.870 -0.120 0.000 1.070 236 L CA -0.364 54.400 54.840 -0.126 0.000 0.805 236 L CB 1.456 43.419 42.059 -0.159 0.000 1.174 236 L HN 0.431 nan 8.230 nan 0.000 0.434 237 V N -0.533 119.272 119.914 -0.182 0.000 3.078 237 V HA 0.885 5.093 4.120 0.147 0.000 0.311 237 V C 0.024 175.943 176.094 -0.291 0.000 1.138 237 V CA -0.017 62.196 62.300 -0.145 0.000 1.007 237 V CB 1.970 33.780 31.823 -0.021 0.000 1.045 237 V HN 0.752 nan 8.190 nan 0.000 0.432 238 S N -0.785 114.833 115.700 -0.135 0.000 2.817 238 S HA 0.377 4.936 4.470 0.147 0.000 0.262 238 S C -0.151 174.553 174.600 0.174 0.000 1.051 238 S CA 0.373 58.483 58.200 -0.150 0.000 1.185 238 S CB -0.214 62.920 63.200 -0.111 0.000 1.152 238 S HN 1.338 nan 8.310 nan 0.000 0.653 239 D N -0.167 120.428 120.400 0.325 0.000 2.692 239 D HA 0.666 5.395 4.640 0.147 0.000 0.303 239 D C 0.947 177.367 176.300 0.200 0.000 1.278 239 D CA -0.196 53.977 54.000 0.290 0.000 0.852 239 D CB 0.833 41.706 40.800 0.122 0.000 1.375 239 D HN 0.018 nan 8.370 nan 0.000 0.453 240 A N 0.071 122.908 122.820 0.029 0.000 1.898 240 A HA 0.211 4.619 4.320 0.147 0.000 0.216 240 A C 2.115 179.699 177.584 -0.001 0.000 1.181 240 A CA 2.663 54.671 52.037 -0.048 0.000 0.620 240 A CB -1.279 17.673 19.000 -0.080 0.000 0.819 240 A HN 0.772 nan 8.150 nan 0.000 0.442 241 A N 0.404 123.233 122.820 0.016 0.000 1.902 241 A HA -0.089 4.319 4.320 0.147 0.000 0.217 241 A C 2.523 180.122 177.584 0.025 0.000 1.181 241 A CA 2.350 54.395 52.037 0.014 0.000 0.623 241 A CB -0.991 18.016 19.000 0.011 0.000 0.818 241 A HN 0.947 nan 8.150 nan 0.000 0.443 242 S N -0.186 115.542 115.700 0.047 0.000 2.383 242 S HA -0.143 4.415 4.470 0.147 0.000 0.227 242 S C 1.864 176.500 174.600 0.061 0.000 1.026 242 S CA 1.371 59.599 58.200 0.046 0.000 0.981 242 S CB -0.691 62.534 63.200 0.042 0.000 0.818 242 S HN 0.464 nan 8.310 nan 0.000 0.472 243 L N 3.174 124.462 121.223 0.109 0.000 2.017 243 L HA -0.049 4.379 4.340 0.147 0.000 0.208 243 L C 2.192 179.081 176.870 0.032 0.000 1.073 243 L CA 2.418 57.321 54.840 0.105 0.000 0.745 243 L CB -1.399 40.744 42.059 0.139 0.000 0.894 243 L HN 0.461 nan 8.230 nan 0.000 0.432 244 N N -1.172 117.533 118.700 0.008 0.000 2.223 244 N HA -0.179 4.649 4.740 0.147 0.000 0.185 244 N C 1.648 177.154 175.510 -0.007 0.000 1.016 244 N CA 1.640 54.684 53.050 -0.011 0.000 0.863 244 N CB -0.204 38.273 38.487 -0.018 0.000 0.983 244 N HN 0.415 nan 8.380 nan 0.000 0.429 245 S N -0.638 115.063 115.700 0.001 0.000 2.461 245 S HA 0.075 4.633 4.470 0.147 0.000 0.228 245 S C 0.359 174.957 174.600 -0.003 0.000 1.005 245 S CA -0.017 58.182 58.200 -0.001 0.000 0.942 245 S CB 0.013 63.214 63.200 0.002 0.000 0.776 245 S HN 0.160 nan 8.310 nan 0.000 0.514 246 V N 3.496 123.409 119.914 -0.001 0.000 2.584 246 V HA -0.033 4.175 4.120 0.147 0.000 0.303 246 V C 1.648 177.733 176.094 -0.015 0.000 1.035 246 V CA 1.095 63.391 62.300 -0.007 0.000 1.172 246 V CB 0.587 32.408 31.823 -0.003 0.000 0.896 246 V HN 0.605 nan 8.190 nan 0.000 0.486 247 T N 0.834 115.378 114.554 -0.016 0.000 3.015 247 T HA 0.202 4.640 4.350 0.147 0.000 0.250 247 T C 0.326 175.012 174.700 -0.024 0.000 1.057 247 T CA 0.273 62.362 62.100 -0.018 0.000 1.066 247 T CB 0.182 69.042 68.868 -0.013 0.000 0.959 247 T HN 0.837 nan 8.240 nan 0.000 0.488 248 E N 0.130 120.315 120.200 -0.026 0.000 2.412 248 E HA 0.669 5.107 4.350 0.147 0.000 0.279 248 E C -1.900 174.678 176.600 -0.037 0.000 0.984 248 E CA -1.616 54.765 56.400 -0.032 0.000 0.788 248 E CB 1.860 31.545 29.700 -0.025 0.000 1.277 248 E HN 0.203 nan 8.360 nan 0.000 0.455 249 A N 2.052 124.845 122.820 -0.044 0.000 2.437 249 A HA 0.727 5.135 4.320 0.147 0.000 0.293 249 A C -1.242 176.312 177.584 -0.050 0.000 1.038 249 A CA -0.497 51.511 52.037 -0.048 0.000 0.708 249 A CB 0.973 19.944 19.000 -0.049 0.000 1.251 249 A HN 0.853 nan 8.150 nan 0.000 0.409 250 N N 0.523 119.189 118.700 -0.057 0.000 3.378 250 N HA 0.205 5.033 4.740 0.147 0.000 0.294 250 N C 0.099 175.563 175.510 -0.077 0.000 1.544 250 N CA -0.647 52.372 53.050 -0.051 0.000 0.872 250 N CB 0.303 38.768 38.487 -0.036 0.000 1.670 250 N HN 0.171 nan 8.380 nan 0.000 0.551 251 Q N -0.747 119.015 119.800 -0.063 0.000 2.291 251 Q HA -0.012 4.416 4.340 0.147 0.000 0.205 251 Q C 0.745 176.681 176.000 -0.108 0.000 0.970 251 Q CA 1.433 57.185 55.803 -0.085 0.000 0.876 251 Q CB -0.194 28.514 28.738 -0.049 0.000 0.935 251 Q HN 0.571 nan 8.270 nan 0.000 0.455 252 Q N 0.759 120.510 119.800 -0.083 0.000 2.137 252 Q HA -0.024 4.404 4.340 0.147 0.000 0.198 252 Q C 0.359 176.297 176.000 -0.104 0.000 0.960 252 Q CA 1.074 56.830 55.803 -0.079 0.000 0.847 252 Q CB 0.313 29.022 28.738 -0.047 0.000 0.915 252 Q HN 0.331 nan 8.270 nan 0.000 0.448 253 K N -0.115 120.220 120.400 -0.108 0.000 2.842 253 K HA 0.375 4.783 4.320 0.147 0.000 0.176 253 K C -2.824 173.697 176.600 -0.132 0.000 1.080 253 K CA -1.652 54.570 56.287 -0.109 0.000 0.954 253 K CB 1.474 33.938 32.500 -0.061 0.000 1.203 253 K HN -0.108 nan 8.250 nan 0.000 0.611 254 P HA 0.008 nan 4.420 nan 0.000 0.271 254 P C -0.554 176.715 177.300 -0.052 0.000 1.218 254 P CA -0.589 62.382 63.100 -0.214 0.000 0.780 254 P CB 0.896 32.307 31.700 -0.482 0.000 0.901 255 L N 4.353 125.590 121.223 0.024 0.000 2.275 255 L HA 0.477 4.905 4.340 0.147 0.000 0.288 255 L C -0.901 176.025 176.870 0.094 0.000 1.046 255 L CA -0.570 54.301 54.840 0.051 0.000 0.805 255 L CB 0.586 42.652 42.059 0.012 0.000 1.193 255 L HN 0.189 nan 8.230 nan 0.000 0.426 256 L N 5.442 126.689 121.223 0.040 0.000 2.377 256 L HA 0.775 5.203 4.340 0.147 0.000 0.270 256 L C -0.230 176.487 176.870 -0.255 0.000 0.991 256 L CA -0.053 54.726 54.840 -0.101 0.000 0.851 256 L CB 1.326 43.251 42.059 -0.224 0.000 1.218 256 L HN 0.670 nan 8.230 nan 0.000 0.420 257 G N 5.823 114.441 108.800 -0.304 0.000 2.370 257 G HA2 0.591 4.639 3.960 0.147 0.000 0.317 257 G HA3 0.591 4.639 3.960 0.147 0.000 0.317 257 G C -1.150 173.165 174.900 -0.974 0.000 1.162 257 G CA -0.434 44.244 45.100 -0.703 0.000 0.922 257 G HN 0.533 nan 8.290 nan 0.000 0.454 258 L N 2.896 123.482 121.223 -1.062 0.000 2.366 258 L HA 0.355 4.783 4.340 0.147 0.000 0.266 258 L C -0.230 176.263 176.870 -0.630 0.000 1.010 258 L CA -0.633 53.793 54.840 -0.689 0.000 0.879 258 L CB 1.157 42.894 42.059 -0.537 0.000 1.228 258 L HN 0.545 nan 8.230 nan 0.000 0.439 259 F N 1.482 121.394 119.950 -0.062 0.000 2.695 259 F HA 0.497 5.110 4.527 0.144 0.000 0.303 259 F C 1.054 176.838 175.800 -0.026 0.000 1.091 259 F CA -0.287 57.688 58.000 -0.043 0.000 1.300 259 F CB 0.520 39.497 39.000 -0.038 0.000 1.071 259 F HN 0.441 nan 8.300 nan 0.000 0.578 260 A N -0.635 122.239 122.820 0.089 0.000 2.612 260 A HA 0.393 4.801 4.320 0.147 0.000 0.293 260 A C 0.080 177.687 177.584 0.039 0.000 1.075 260 A CA -0.475 51.603 52.037 0.068 0.000 0.680 260 A CB 0.343 19.393 19.000 0.083 0.000 1.279 260 A HN 0.007 nan 8.150 nan 0.000 0.411 261 D N 0.211 120.635 120.400 0.041 0.000 2.097 261 D HA 0.133 4.861 4.640 0.147 0.000 0.195 261 D C 1.242 177.582 176.300 0.066 0.000 0.989 261 D CA 2.885 56.912 54.000 0.046 0.000 0.827 261 D CB 0.050 40.874 40.800 0.041 0.000 0.966 261 D HN 0.735 nan 8.370 nan 0.000 0.456 262 G N -1.031 107.809 108.800 0.067 0.000 3.410 262 G HA2 0.194 4.242 3.960 0.147 0.000 0.189 262 G HA3 0.194 4.242 3.960 0.147 0.000 0.189 262 G C -0.207 174.740 174.900 0.079 0.000 1.404 262 G CA -0.486 44.663 45.100 0.082 0.000 0.898 262 G HN 0.087 nan 8.290 nan 0.000 0.650 263 N N 0.607 119.351 118.700 0.075 0.000 2.453 263 N HA 0.192 5.020 4.740 0.147 0.000 0.253 263 N C 0.316 175.863 175.510 0.062 0.000 1.252 263 N CA 0.159 53.250 53.050 0.068 0.000 0.917 263 N CB 0.819 39.344 38.487 0.063 0.000 1.117 263 N HN 0.270 nan 8.380 nan 0.000 0.442 264 M N 1.504 121.142 119.600 0.062 0.000 2.198 264 M HA 0.184 4.752 4.480 0.147 0.000 0.315 264 M C -1.861 174.460 176.300 0.035 0.000 1.134 264 M CA -1.161 54.173 55.300 0.056 0.000 1.171 264 M CB -0.015 32.619 32.600 0.057 0.000 1.413 264 M HN 0.236 nan 8.290 nan 0.000 0.467 265 P HA 0.083 nan 4.420 nan 0.000 0.268 265 P C -0.820 176.487 177.300 0.012 0.000 1.204 265 P CA -0.455 62.659 63.100 0.023 0.000 0.768 265 P CB 0.025 31.739 31.700 0.024 0.000 0.842 266 V N 1.836 121.761 119.914 0.018 0.000 2.924 266 V HA 0.195 4.403 4.120 0.147 0.000 0.305 266 V C 1.711 177.814 176.094 0.014 0.000 1.073 266 V CA -0.207 62.097 62.300 0.006 0.000 1.098 266 V CB 0.465 32.299 31.823 0.019 0.000 1.000 266 V HN 0.520 nan 8.190 nan 0.000 0.484 267 R N 1.694 122.169 120.500 -0.042 0.000 2.066 267 R HA 0.036 4.464 4.340 0.147 0.000 0.232 267 R C -0.102 176.335 176.300 0.228 0.000 1.131 267 R CA 1.157 57.232 56.100 -0.042 0.000 0.955 267 R CB 0.142 30.225 30.300 -0.362 0.000 0.851 267 R HN 0.749 nan 8.270 nan 0.000 0.432 268 W N 0.423 121.722 121.300 -0.002 0.000 2.844 268 W HA 0.455 5.205 4.660 0.151 0.000 0.340 268 W C -0.830 175.679 176.519 -0.017 0.000 1.093 268 W CA -0.991 56.350 57.345 -0.006 0.000 1.212 268 W CB 0.753 30.205 29.460 -0.014 0.000 1.422 268 W HN -0.067 nan 8.180 nan 0.000 0.515 269 L N 1.997 123.344 121.223 0.208 0.000 2.334 269 L HA 1.023 5.451 4.340 0.147 0.000 0.272 269 L C 0.643 177.546 176.870 0.054 0.000 1.020 269 L CA -0.746 54.153 54.840 0.098 0.000 0.812 269 L CB 1.607 43.701 42.059 0.059 0.000 1.264 269 L HN 0.532 nan 8.230 nan 0.000 0.439 270 G N 0.867 109.685 108.800 0.030 0.000 2.559 270 G HA2 0.543 4.592 3.960 0.147 0.000 0.291 270 G HA3 0.543 4.592 3.960 0.147 0.000 0.291 270 G C -3.226 171.674 174.900 0.000 0.000 1.424 270 G CA -0.767 44.337 45.100 0.006 0.000 0.786 270 G HN 0.252 nan 8.290 nan 0.000 0.485 271 P HA 0.255 nan 4.420 nan 0.000 0.274 271 P C -0.174 177.114 177.300 -0.021 0.000 1.231 271 P CA -0.416 62.680 63.100 -0.007 0.000 0.790 271 P CB 0.823 32.523 31.700 0.000 0.000 0.951 272 K N 1.353 121.733 120.400 -0.033 0.000 2.380 272 K HA 0.344 4.752 4.320 0.147 0.000 0.267 272 K C 0.055 176.625 176.600 -0.050 0.000 0.990 272 K CA -0.419 55.828 56.287 -0.065 0.000 0.946 272 K CB 0.143 32.602 32.500 -0.069 0.000 0.937 272 K HN 0.543 nan 8.250 nan 0.000 0.491 273 A N 2.108 124.875 122.820 -0.088 0.000 2.386 273 A HA 0.289 4.697 4.320 0.147 0.000 0.248 273 A C -0.075 177.508 177.584 -0.001 0.000 1.082 273 A CA 0.113 52.137 52.037 -0.021 0.000 0.789 273 A CB 0.235 19.236 19.000 0.001 0.000 1.025 273 A HN 0.849 nan 8.150 nan 0.000 0.490 274 T N -1.484 113.098 114.554 0.047 0.000 2.865 274 T HA 0.492 4.930 4.350 0.147 0.000 0.294 274 T C -0.570 174.196 174.700 0.110 0.000 1.119 274 T CA -0.523 61.619 62.100 0.070 0.000 1.007 274 T CB 0.690 69.595 68.868 0.062 0.000 1.225 274 T HN 0.613 nan 8.240 nan 0.000 0.515 275 Y N 1.682 121.975 120.300 -0.013 0.000 2.569 275 Y HA 0.141 4.779 4.550 0.146 0.000 0.332 275 Y C 1.258 177.163 175.900 0.009 0.000 1.120 275 Y CA 0.845 58.908 58.100 -0.061 0.000 1.416 275 Y CB -0.494 37.879 38.460 -0.144 0.000 1.210 275 Y HN 1.015 nan 8.280 nan 0.000 0.528 276 H N 1.999 120.755 119.070 -0.523 0.000 2.861 276 H HA -0.232 4.412 4.556 0.147 0.000 0.289 276 H C 1.514 176.753 175.328 -0.148 0.000 1.176 276 H CA -0.026 55.787 56.048 -0.392 0.000 1.146 276 H CB -1.109 28.369 29.762 -0.474 0.000 1.330 276 H HN 1.003 nan 8.280 nan 0.000 0.379 277 G N 1.237 110.058 108.800 0.034 0.000 2.450 277 G HA2 -0.329 3.719 3.960 0.147 0.000 0.220 277 G HA3 -0.329 3.719 3.960 0.147 0.000 0.220 277 G C 1.649 176.566 174.900 0.028 0.000 1.130 277 G CA 0.934 46.058 45.100 0.040 0.000 0.760 277 G HN 0.697 nan 8.290 nan 0.000 0.557 278 N N 0.680 119.391 118.700 0.019 0.000 2.459 278 N HA -0.055 4.773 4.740 0.147 0.000 0.181 278 N C 1.670 177.172 175.510 -0.014 0.000 1.046 278 N CA 0.790 53.844 53.050 0.007 0.000 0.904 278 N CB -0.091 38.398 38.487 0.004 0.000 0.964 278 N HN 0.287 nan 8.380 nan 0.000 0.444 279 I N 0.920 121.470 120.570 -0.032 0.000 2.810 279 I HA 0.024 4.282 4.170 0.147 0.000 0.262 279 I C 0.748 176.851 176.117 -0.022 0.000 1.131 279 I CA 0.703 61.971 61.300 -0.054 0.000 1.453 279 I CB -0.563 37.356 38.000 -0.134 0.000 1.161 279 I HN -0.074 nan 8.210 nan 0.000 0.444 280 D N 0.862 121.264 120.400 0.002 0.000 2.367 280 D HA 0.117 4.845 4.640 0.147 0.000 0.207 280 D C 0.535 176.848 176.300 0.021 0.000 1.034 280 D CA 0.589 54.602 54.000 0.021 0.000 0.861 280 D CB 0.800 41.630 40.800 0.050 0.000 0.943 280 D HN 0.278 nan 8.370 nan 0.000 0.515 281 K N 0.880 121.291 120.400 0.019 0.000 2.435 281 K HA 0.419 4.827 4.320 0.147 0.000 0.251 281 K C -2.578 174.032 176.600 0.015 0.000 0.954 281 K CA -1.714 54.585 56.287 0.019 0.000 0.820 281 K CB 2.482 34.997 32.500 0.024 0.000 1.292 281 K HN -0.167 nan 8.250 nan 0.000 0.436 282 P HA 0.047 nan 4.420 nan 0.000 0.272 282 P C -0.788 176.523 177.300 0.020 0.000 1.240 282 P CA -0.396 62.712 63.100 0.013 0.000 0.791 282 P CB 0.394 32.100 31.700 0.010 0.000 0.978 283 A N 1.495 124.327 122.820 0.021 0.000 2.540 283 A HA 0.225 4.633 4.320 0.147 0.000 0.239 283 A C 0.243 177.850 177.584 0.038 0.000 1.061 283 A CA -0.150 51.908 52.037 0.034 0.000 0.758 283 A CB -0.390 18.630 19.000 0.033 0.000 0.991 283 A HN 0.359 nan 8.150 nan 0.000 0.502 284 V N 2.788 122.735 119.914 0.055 0.000 2.481 284 V HA 0.401 4.609 4.120 0.147 0.000 0.286 284 V C 0.528 176.675 176.094 0.089 0.000 1.042 284 V CA -0.139 62.192 62.300 0.051 0.000 0.928 284 V CB 1.639 33.484 31.823 0.038 0.000 0.986 284 V HN 0.928 nan 8.190 nan 0.000 0.462 285 T N 3.924 118.511 114.554 0.055 0.000 2.770 285 T HA 0.288 4.726 4.350 0.147 0.000 0.283 285 T C -0.035 174.659 174.700 -0.009 0.000 0.988 285 T CA -0.304 61.837 62.100 0.069 0.000 0.957 285 T CB 0.622 69.496 68.868 0.011 0.000 0.930 285 T HN 0.762 nan 8.240 nan 0.000 0.443 286 c N 3.755 122.324 118.600 -0.052 0.000 2.703 286 c HA 0.551 5.209 4.570 0.147 0.000 0.411 286 c C 1.472 175.388 174.090 -0.290 0.000 1.290 286 c CA -0.616 55.590 56.329 -0.206 0.000 2.054 286 c CB -0.582 41.690 42.510 -0.397 0.000 2.732 286 c HN 0.995 nan 8.230 nan 0.000 0.650 287 T N -0.138 114.289 114.554 -0.212 0.000 2.916 287 T HA 0.646 5.084 4.350 0.147 0.000 0.292 287 T C -3.154 171.474 174.700 -0.119 0.000 1.055 287 T CA -1.838 60.157 62.100 -0.174 0.000 1.009 287 T CB 1.648 70.473 68.868 -0.071 0.000 1.118 287 T HN 0.386 nan 8.240 nan 0.000 0.497 288 P HA 0.260 nan 4.420 nan 0.000 0.276 288 P C -0.633 176.725 177.300 0.096 0.000 1.230 288 P CA -0.428 62.721 63.100 0.082 0.000 0.776 288 P CB 0.268 32.006 31.700 0.064 0.000 0.888 289 N N 4.353 123.140 118.700 0.146 0.000 2.420 289 N HA 0.071 4.899 4.740 0.147 0.000 0.262 289 N C -1.424 174.126 175.510 0.067 0.000 1.144 289 N CA -2.147 50.961 53.050 0.096 0.000 0.952 289 N CB 0.196 38.743 38.487 0.100 0.000 1.081 289 N HN 0.242 nan 8.380 nan 0.000 0.480 290 P HA -0.077 nan 4.420 nan 0.000 0.237 290 P C 0.337 177.656 177.300 0.032 0.000 1.178 290 P CA 0.927 64.049 63.100 0.036 0.000 0.766 290 P CB 0.401 32.116 31.700 0.026 0.000 0.876 291 Q N -0.728 119.093 119.800 0.034 0.000 2.364 291 Q HA -0.018 4.410 4.340 0.147 0.000 0.207 291 Q C 0.714 176.730 176.000 0.027 0.000 0.970 291 Q CA 0.444 56.265 55.803 0.030 0.000 0.888 291 Q CB -0.119 28.638 28.738 0.031 0.000 0.951 291 Q HN 0.215 nan 8.270 nan 0.000 0.469 292 R N 2.729 123.249 120.500 0.033 0.000 2.442 292 R HA 0.180 4.608 4.340 0.147 0.000 0.291 292 R C 0.073 176.384 176.300 0.020 0.000 1.069 292 R CA 0.283 56.398 56.100 0.025 0.000 1.022 292 R CB 0.045 30.371 30.300 0.042 0.000 0.976 292 R HN 0.450 nan 8.270 nan 0.000 0.443 293 N N -0.088 118.615 118.700 0.005 0.000 3.046 293 N HA -0.020 4.808 4.740 0.147 0.000 0.243 293 N C -0.646 174.856 175.510 -0.013 0.000 1.452 293 N CA -0.598 52.453 53.050 0.002 0.000 0.882 293 N CB 0.931 39.423 38.487 0.008 0.000 1.425 293 N HN 0.237 nan 8.380 nan 0.000 0.517 294 D N -0.667 119.726 120.400 -0.012 0.000 2.378 294 D HA -0.097 4.631 4.640 0.147 0.000 0.227 294 D C 1.317 177.600 176.300 -0.028 0.000 1.012 294 D CA 0.812 54.798 54.000 -0.024 0.000 0.905 294 D CB -0.125 40.665 40.800 -0.016 0.000 0.895 294 D HN 0.497 nan 8.370 nan 0.000 0.532 295 S N -0.800 114.889 115.700 -0.018 0.000 2.548 295 S HA 0.135 4.693 4.470 0.147 0.000 0.215 295 S C 0.488 175.075 174.600 -0.021 0.000 0.976 295 S CA -0.498 57.696 58.200 -0.010 0.000 0.908 295 S CB -0.002 63.203 63.200 0.009 0.000 0.781 295 S HN 0.050 nan 8.310 nan 0.000 0.519 296 V N 4.523 124.408 119.914 -0.049 0.000 2.378 296 V HA 0.482 4.690 4.120 0.147 0.000 0.288 296 V C -2.406 173.572 176.094 -0.192 0.000 1.016 296 V CA -2.215 60.031 62.300 -0.089 0.000 0.840 296 V CB 1.350 33.154 31.823 -0.032 0.000 0.994 296 V HN 0.262 nan 8.190 nan 0.000 0.431 297 P HA 0.177 nan 4.420 nan 0.000 0.271 297 P C 0.116 177.246 177.300 -0.283 0.000 1.218 297 P CA 0.113 62.990 63.100 -0.371 0.000 0.780 297 P CB 0.692 32.030 31.700 -0.604 0.000 0.901 298 T N -0.378 114.062 114.554 -0.190 0.000 2.847 298 T HA 0.132 4.570 4.350 0.147 0.000 0.279 298 T C 1.318 175.930 174.700 -0.146 0.000 0.984 298 T CA -0.715 61.300 62.100 -0.142 0.000 0.988 298 T CB 0.341 69.147 68.868 -0.103 0.000 1.040 298 T HN 0.174 nan 8.240 nan 0.000 0.528 299 L N 1.395 122.548 121.223 -0.116 0.000 2.013 299 L HA 0.010 4.438 4.340 0.147 0.000 0.212 299 L C 2.789 179.595 176.870 -0.106 0.000 1.073 299 L CA 2.530 57.308 54.840 -0.104 0.000 0.753 299 L CB -1.412 40.589 42.059 -0.096 0.000 0.890 299 L HN 0.939 nan 8.230 nan 0.000 0.432 300 A N -1.498 121.261 122.820 -0.102 0.000 1.933 300 A HA -0.244 4.164 4.320 0.147 0.000 0.218 300 A C 2.195 179.722 177.584 -0.095 0.000 1.175 300 A CA 1.748 53.729 52.037 -0.092 0.000 0.628 300 A CB -0.524 18.428 19.000 -0.079 0.000 0.814 300 A HN 0.659 nan 8.150 nan 0.000 0.444 301 Q N -0.985 118.750 119.800 -0.108 0.000 2.079 301 Q HA -0.074 4.354 4.340 0.147 0.000 0.200 301 Q C 2.184 178.104 176.000 -0.132 0.000 0.974 301 Q CA 1.596 57.330 55.803 -0.116 0.000 0.840 301 Q CB -0.249 28.409 28.738 -0.134 0.000 0.898 301 Q HN 0.712 nan 8.270 nan 0.000 0.430 302 M N -0.342 119.167 119.600 -0.152 0.000 2.175 302 M HA -0.144 4.424 4.480 0.147 0.000 0.264 302 M C 2.108 178.343 176.300 -0.108 0.000 1.063 302 M CA 1.273 56.493 55.300 -0.132 0.000 1.119 302 M CB -0.309 32.220 32.600 -0.119 0.000 1.377 302 M HN 0.171 nan 8.290 nan 0.000 0.415 303 T N 0.117 114.606 114.554 -0.108 0.000 2.684 303 T HA -0.168 4.270 4.350 0.147 0.000 0.267 303 T C 1.413 176.031 174.700 -0.137 0.000 1.036 303 T CA 1.597 63.629 62.100 -0.115 0.000 1.148 303 T CB -0.354 68.455 68.868 -0.098 0.000 0.863 303 T HN 0.308 nan 8.240 nan 0.000 0.436 304 D N 0.398 120.728 120.400 -0.117 0.000 2.117 304 D HA -0.046 4.682 4.640 0.147 0.000 0.198 304 D C 2.210 178.426 176.300 -0.139 0.000 0.982 304 D CA 0.968 54.898 54.000 -0.117 0.000 0.828 304 D CB -0.155 40.598 40.800 -0.079 0.000 0.967 304 D HN 0.153 nan 8.370 nan 0.000 0.464 305 K N 0.720 121.046 120.400 -0.123 0.000 2.057 305 K HA 0.026 4.434 4.320 0.147 0.000 0.206 305 K C 1.784 178.290 176.600 -0.156 0.000 1.050 305 K CA 1.379 57.596 56.287 -0.116 0.000 0.935 305 K CB -0.538 31.911 32.500 -0.085 0.000 0.715 305 K HN 0.016 nan 8.250 nan 0.000 0.439 306 A N 0.755 123.471 122.820 -0.173 0.000 1.877 306 A HA -0.122 4.286 4.320 0.147 0.000 0.216 306 A C 2.260 179.604 177.584 -0.401 0.000 1.186 306 A CA 1.783 53.681 52.037 -0.232 0.000 0.620 306 A CB -0.719 18.165 19.000 -0.193 0.000 0.822 306 A HN 0.343 nan 8.150 nan 0.000 0.443 307 I N -0.560 119.749 120.570 -0.436 0.000 2.163 307 I HA -0.261 3.997 4.170 0.147 0.000 0.243 307 I C 2.643 178.425 176.117 -0.559 0.000 1.085 307 I CA 1.696 62.590 61.300 -0.678 0.000 1.347 307 I CB -0.365 37.263 38.000 -0.621 0.000 1.044 307 I HN 0.460 nan 8.210 nan 0.000 0.408 308 E N 1.335 121.343 120.200 -0.321 0.000 2.085 308 E HA -0.230 4.208 4.350 0.147 0.000 0.194 308 E C 2.264 178.755 176.600 -0.182 0.000 0.994 308 E CA 1.539 57.825 56.400 -0.190 0.000 0.801 308 E CB -0.050 29.579 29.700 -0.118 0.000 0.743 308 E HN 0.504 nan 8.360 nan 0.000 0.453 309 L N 0.024 121.118 121.223 -0.214 0.000 2.095 309 L HA -0.086 4.342 4.340 0.147 0.000 0.204 309 L C 2.628 179.371 176.870 -0.212 0.000 1.080 309 L CA 0.469 55.207 54.840 -0.171 0.000 0.759 309 L CB -0.222 41.753 42.059 -0.141 0.000 0.914 309 L HN 0.114 nan 8.230 nan 0.000 0.439 310 L N -0.540 120.449 121.223 -0.390 0.000 2.240 310 L HA -0.085 4.343 4.340 0.147 0.000 0.211 310 L C 2.670 179.345 176.870 -0.326 0.000 1.106 310 L CA 1.035 55.596 54.840 -0.465 0.000 0.793 310 L CB -0.448 41.046 42.059 -0.941 0.000 0.927 310 L HN 0.326 nan 8.230 nan 0.000 0.446 311 S N -0.676 114.818 115.700 -0.343 0.000 2.555 311 S HA -0.112 4.446 4.470 0.147 0.000 0.230 311 S C 1.723 176.394 174.600 0.117 0.000 0.978 311 S CA 0.479 58.724 58.200 0.075 0.000 0.934 311 S CB -0.219 63.054 63.200 0.121 0.000 0.766 311 S HN 0.349 nan 8.310 nan 0.000 0.533 312 K N 1.690 122.105 120.400 0.026 0.000 2.288 312 K HA 0.086 4.494 4.320 0.147 0.000 0.201 312 K C 0.858 177.496 176.600 0.062 0.000 1.048 312 K CA 0.302 56.613 56.287 0.040 0.000 0.956 312 K CB -0.167 32.335 32.500 0.003 0.000 0.746 312 K HN 0.445 nan 8.250 nan 0.000 0.461 313 N N 1.785 120.535 118.700 0.082 0.000 2.431 313 N HA -0.065 4.763 4.740 0.147 0.000 0.265 313 N C 0.289 175.869 175.510 0.116 0.000 1.184 313 N CA 0.071 53.178 53.050 0.095 0.000 0.943 313 N CB 0.724 39.278 38.487 0.111 0.000 1.080 313 N HN 0.137 nan 8.380 nan 0.000 0.477 314 E N 3.126 123.376 120.200 0.083 0.000 2.204 314 E HA -0.203 4.235 4.350 0.147 0.000 0.194 314 E C 1.177 177.822 176.600 0.075 0.000 0.989 314 E CA 0.988 57.434 56.400 0.076 0.000 0.824 314 E CB 0.175 29.907 29.700 0.053 0.000 0.756 314 E HN 0.640 nan 8.360 nan 0.000 0.477 315 K N 0.102 120.546 120.400 0.073 0.000 2.228 315 K HA 0.002 4.410 4.320 0.147 0.000 0.202 315 K C 0.640 177.282 176.600 0.071 0.000 1.051 315 K CA 0.899 57.224 56.287 0.062 0.000 0.960 315 K CB 0.367 32.899 32.500 0.053 0.000 0.743 315 K HN 0.161 nan 8.250 nan 0.000 0.458 316 G N -0.406 108.462 108.800 0.113 0.000 2.347 316 G HA2 0.135 4.183 3.960 0.147 0.000 0.341 316 G HA3 0.135 4.183 3.960 0.147 0.000 0.341 316 G C -1.407 173.622 174.900 0.214 0.000 1.287 316 G CA -0.529 44.638 45.100 0.112 0.000 0.984 316 G HN 0.226 nan 8.290 nan 0.000 0.526 317 F N -1.923 118.079 119.950 0.087 0.000 2.645 317 F HA 0.860 5.471 4.527 0.140 0.000 0.310 317 F C -1.293 174.585 175.800 0.131 0.000 1.102 317 F CA -2.007 56.045 58.000 0.087 0.000 0.952 317 F CB 1.694 40.711 39.000 0.028 0.000 1.326 317 F HN 0.795 nan 8.300 nan 0.000 0.456 318 F N 3.993 124.091 119.950 0.247 0.000 2.482 318 F HA 0.804 5.565 4.527 0.391 0.000 0.331 318 F C -1.916 174.054 175.800 0.283 0.000 1.115 318 F CA -1.193 56.906 58.000 0.164 0.000 0.955 318 F CB 1.714 40.767 39.000 0.088 0.000 1.136 318 F HN 0.716 nan 8.300 nan 0.000 0.452 319 L N 6.159 126.991 121.223 -0.651 0.000 2.409 319 L HA 0.480 4.908 4.340 0.147 0.000 0.272 319 L C -1.452 174.997 176.870 -0.702 0.000 0.980 319 L CA -0.269 54.315 54.840 -0.427 0.000 0.826 319 L CB 1.934 43.967 42.059 -0.044 0.000 1.268 319 L HN 0.769 nan 8.230 nan 0.000 0.407 320 Q N 3.389 122.931 119.800 -0.430 0.000 2.312 320 Q HA 0.773 5.201 4.340 0.147 0.000 0.263 320 Q C -1.873 174.079 176.000 -0.079 0.000 0.995 320 Q CA -0.765 54.924 55.803 -0.190 0.000 0.853 320 Q CB 2.084 30.874 28.738 0.087 0.000 1.300 320 Q HN 0.634 nan 8.270 nan 0.000 0.448 321 V N 3.715 123.585 119.914 -0.073 0.000 2.483 321 V HA 0.352 4.561 4.120 0.147 0.000 0.297 321 V C -0.872 175.199 176.094 -0.039 0.000 1.027 321 V CA -0.680 61.588 62.300 -0.054 0.000 0.855 321 V CB 1.722 33.497 31.823 -0.080 0.000 0.995 321 V HN 0.811 nan 8.190 nan 0.000 0.424 322 E N 3.319 123.514 120.200 -0.008 0.000 2.165 322 E HA 0.586 5.024 4.350 0.147 0.000 0.266 322 E C -0.022 176.569 176.600 -0.014 0.000 0.889 322 E CA -0.600 55.802 56.400 0.004 0.000 0.756 322 E CB 1.878 31.613 29.700 0.058 0.000 1.131 322 E HN 0.831 nan 8.360 nan 0.000 0.411 323 G N 3.176 111.954 108.800 -0.037 0.000 2.393 323 G HA2 0.481 4.529 3.960 0.147 0.000 0.311 323 G HA3 0.481 4.529 3.960 0.147 0.000 0.311 323 G C -0.085 174.805 174.900 -0.017 0.000 1.067 323 G CA -0.176 44.895 45.100 -0.047 0.000 1.000 323 G HN 0.572 nan 8.290 nan 0.000 0.422 324 A N 2.587 125.409 122.820 0.004 0.000 2.351 324 A HA 0.671 5.079 4.320 0.147 0.000 0.257 324 A C 0.877 178.490 177.584 0.048 0.000 1.087 324 A CA 0.057 52.116 52.037 0.037 0.000 0.798 324 A CB 0.664 19.692 19.000 0.046 0.000 1.033 324 A HN 1.496 nan 8.150 nan 0.000 0.488 325 S N 1.011 116.768 115.700 0.096 0.000 2.449 325 S HA 0.680 5.238 4.470 0.147 0.000 0.310 325 S C -0.503 174.172 174.600 0.126 0.000 1.096 325 S CA -0.553 57.731 58.200 0.140 0.000 1.095 325 S CB 0.205 63.580 63.200 0.292 0.000 1.007 325 S HN 0.455 nan 8.310 nan 0.000 0.474 334 N N 1.619 120.097 118.700 -0.370 0.000 2.626 334 N HA 0.347 5.175 4.740 0.147 0.000 0.242 334 N C -2.227 173.238 175.510 -0.075 0.000 1.005 334 N CA -1.589 51.359 53.050 -0.171 0.000 0.905 334 N CB 1.872 40.299 38.487 -0.100 0.000 1.128 334 N HN 0.043 nan 8.380 nan 0.000 0.512 335 P HA -0.071 nan 4.420 nan 0.000 0.216 335 P C 1.277 178.597 177.300 0.033 0.000 1.153 335 P CA 1.036 64.194 63.100 0.096 0.000 0.858 335 P CB 0.400 32.174 31.700 0.123 0.000 0.789 336 c N -1.155 117.454 118.600 0.015 0.000 2.446 336 c HA -0.013 4.645 4.570 0.147 0.000 0.277 336 c C 2.950 177.125 174.090 0.142 0.000 1.275 336 c CA 1.437 57.810 56.329 0.073 0.000 1.727 336 c CB -1.983 40.563 42.510 0.060 0.000 2.010 336 c HN 0.304 nan 8.230 nan 0.000 0.486 337 G N -0.210 108.632 108.800 0.071 0.000 2.446 337 G HA2 -0.247 3.801 3.960 0.147 0.000 0.217 337 G HA3 -0.247 3.801 3.960 0.147 0.000 0.217 337 G C 1.557 176.458 174.900 0.003 0.000 1.168 337 G CA 0.729 45.853 45.100 0.039 0.000 0.771 337 G HN 0.684 nan 8.290 nan 0.000 0.551 338 Q N -0.285 119.523 119.800 0.014 0.000 2.084 338 Q HA 0.020 4.448 4.340 0.147 0.000 0.202 338 Q C 2.645 178.647 176.000 0.003 0.000 0.978 338 Q CA 0.972 56.796 55.803 0.035 0.000 0.844 338 Q CB -0.170 28.610 28.738 0.069 0.000 0.898 338 Q HN 0.528 nan 8.270 nan 0.000 0.426 339 I N 0.322 120.896 120.570 0.006 0.000 2.252 339 I HA -0.179 4.079 4.170 0.147 0.000 0.245 339 I C 2.334 178.294 176.117 -0.262 0.000 1.102 339 I CA 1.127 62.419 61.300 -0.015 0.000 1.385 339 I CB -0.543 37.503 38.000 0.076 0.000 1.064 339 I HN 0.274 nan 8.210 nan 0.000 0.414 340 G N 0.220 108.756 108.800 -0.440 0.000 2.432 340 G HA2 -0.228 3.820 3.960 0.147 0.000 0.219 340 G HA3 -0.228 3.820 3.960 0.147 0.000 0.219 340 G C 1.506 176.068 174.900 -0.564 0.000 1.135 340 G CA 0.613 45.104 45.100 -1.015 0.000 0.767 340 G HN 0.409 nan 8.290 nan 0.000 0.550 341 E N -0.212 119.812 120.200 -0.293 0.000 2.106 341 E HA -0.055 4.383 4.350 0.147 0.000 0.192 341 E C 2.729 179.200 176.600 -0.214 0.000 0.984 341 E CA 1.298 57.581 56.400 -0.196 0.000 0.806 341 E CB -0.076 29.575 29.700 -0.082 0.000 0.750 341 E HN 0.319 nan 8.360 nan 0.000 0.458 342 T N 0.523 114.948 114.554 -0.215 0.000 2.777 342 T HA -0.115 4.323 4.350 0.147 0.000 0.266 342 T C 2.061 176.526 174.700 -0.393 0.000 1.040 342 T CA 0.916 62.855 62.100 -0.269 0.000 1.141 342 T CB -0.155 68.598 68.868 -0.192 0.000 0.868 342 T HN -0.022 nan 8.240 nan 0.000 0.444 343 V N 2.025 121.723 119.914 -0.360 0.000 2.332 343 V HA -0.197 4.011 4.120 0.147 0.000 0.248 343 V C 2.398 178.322 176.094 -0.284 0.000 1.055 343 V CA 1.791 63.903 62.300 -0.314 0.000 1.038 343 V CB -0.619 30.983 31.823 -0.369 0.000 0.651 343 V HN 0.387 nan 8.190 nan 0.000 0.450 344 D N -0.251 119.973 120.400 -0.295 0.000 2.104 344 D HA -0.171 4.557 4.640 0.147 0.000 0.194 344 D C 1.932 178.115 176.300 -0.195 0.000 0.994 344 D CA 1.281 55.152 54.000 -0.216 0.000 0.830 344 D CB -0.319 40.365 40.800 -0.194 0.000 0.959 344 D HN 0.345 nan 8.370 nan 0.000 0.452 345 L N 0.733 121.822 121.223 -0.222 0.000 2.056 345 L HA -0.145 4.283 4.340 0.147 0.000 0.207 345 L C 1.720 178.448 176.870 -0.237 0.000 1.078 345 L CA 1.765 56.480 54.840 -0.209 0.000 0.749 345 L CB -0.511 41.419 42.059 -0.214 0.000 0.901 345 L HN -0.086 nan 8.230 nan 0.000 0.433 346 D N -0.804 119.398 120.400 -0.329 0.000 2.149 346 D HA -0.244 4.484 4.640 0.147 0.000 0.198 346 D C 1.945 178.135 176.300 -0.182 0.000 0.990 346 D CA 1.617 55.420 54.000 -0.328 0.000 0.839 346 D CB 0.031 40.538 40.800 -0.488 0.000 0.948 346 D HN 0.537 nan 8.370 nan 0.000 0.460 347 E N -0.236 119.875 120.200 -0.148 0.000 2.106 347 E HA -0.117 4.321 4.350 0.147 0.000 0.192 347 E C 2.167 178.712 176.600 -0.092 0.000 0.984 347 E CA 0.884 57.228 56.400 -0.094 0.000 0.806 347 E CB -0.154 29.499 29.700 -0.078 0.000 0.750 347 E HN 0.391 nan 8.360 nan 0.000 0.458 348 A N 0.990 123.744 122.820 -0.109 0.000 1.930 348 A HA -0.121 4.287 4.320 0.147 0.000 0.217 348 A C 2.492 180.023 177.584 -0.088 0.000 1.175 348 A CA 0.966 52.945 52.037 -0.096 0.000 0.627 348 A CB -0.571 18.367 19.000 -0.104 0.000 0.815 348 A HN 0.105 nan 8.150 nan 0.000 0.443 349 V N 0.154 120.003 119.914 -0.109 0.000 2.332 349 V HA -0.348 3.860 4.120 0.147 0.000 0.248 349 V C 2.626 178.673 176.094 -0.078 0.000 1.055 349 V CA 2.279 64.519 62.300 -0.099 0.000 1.038 349 V CB -1.006 30.736 31.823 -0.133 0.000 0.651 349 V HN 0.640 nan 8.190 nan 0.000 0.450 350 Q N -0.478 119.274 119.800 -0.080 0.000 2.096 350 Q HA -0.208 4.220 4.340 0.147 0.000 0.204 350 Q C 2.563 178.545 176.000 -0.030 0.000 0.982 350 Q CA 1.373 57.142 55.803 -0.057 0.000 0.850 350 Q CB -0.256 28.455 28.738 -0.046 0.000 0.901 350 Q HN 0.517 nan 8.270 nan 0.000 0.422 351 R N 0.323 120.807 120.500 -0.027 0.000 2.081 351 R HA -0.083 4.345 4.340 0.147 0.000 0.235 351 R C 2.154 178.479 176.300 0.042 0.000 1.131 351 R CA 1.333 57.433 56.100 -0.001 0.000 0.960 351 R CB -0.965 29.319 30.300 -0.027 0.000 0.856 351 R HN 0.284 nan 8.270 nan 0.000 0.436 352 A N 1.307 124.141 122.820 0.023 0.000 1.902 352 A HA -0.092 4.316 4.320 0.147 0.000 0.217 352 A C 2.422 180.077 177.584 0.118 0.000 1.181 352 A CA 1.129 53.215 52.037 0.082 0.000 0.623 352 A CB -0.553 18.467 19.000 0.034 0.000 0.818 352 A HN 0.187 nan 8.150 nan 0.000 0.443 353 L N -0.974 120.256 121.223 0.012 0.000 2.093 353 L HA -0.176 4.253 4.340 0.147 0.000 0.208 353 L C 2.563 179.398 176.870 -0.060 0.000 1.085 353 L CA 1.469 56.258 54.840 -0.084 0.000 0.755 353 L CB -0.588 41.361 42.059 -0.182 0.000 0.904 353 L HN 0.453 nan 8.230 nan 0.000 0.435 354 E N -0.182 120.018 120.200 -0.001 0.000 2.058 354 E HA -0.275 4.163 4.350 0.147 0.000 0.194 354 E C 1.958 178.603 176.600 0.075 0.000 0.997 354 E CA 1.664 58.076 56.400 0.021 0.000 0.801 354 E CB -0.204 29.519 29.700 0.038 0.000 0.746 354 E HN 0.372 nan 8.360 nan 0.000 0.450 355 F N 1.215 121.169 119.950 0.007 0.000 2.102 355 F HA -0.136 4.478 4.527 0.145 0.000 0.298 355 F C 2.142 177.980 175.800 0.064 0.000 1.105 355 F CA 1.473 59.499 58.000 0.043 0.000 1.239 355 F CB -0.374 38.668 39.000 0.071 0.000 0.991 355 F HN -0.039 nan 8.300 nan 0.000 0.474 356 A N 0.261 123.106 122.820 0.042 0.000 1.930 356 A HA -0.198 4.210 4.320 0.147 0.000 0.217 356 A C 2.329 179.935 177.584 0.037 0.000 1.175 356 A CA 1.703 53.748 52.037 0.014 0.000 0.627 356 A CB -0.845 18.314 19.000 0.265 0.000 0.815 356 A HN 0.483 nan 8.150 nan 0.000 0.443 357 K N -0.137 120.269 120.400 0.009 0.000 2.057 357 K HA -0.179 4.229 4.320 0.147 0.000 0.207 357 K C 2.165 178.751 176.600 -0.022 0.000 1.049 357 K CA 1.801 58.108 56.287 0.033 0.000 0.931 357 K CB -0.162 32.297 32.500 -0.068 0.000 0.714 357 K HN 0.461 nan 8.250 nan 0.000 0.440 358 K N 0.411 120.750 120.400 -0.102 0.000 2.062 358 K HA -0.130 4.278 4.320 0.147 0.000 0.205 358 K C 2.102 178.595 176.600 -0.178 0.000 1.051 358 K CA 1.141 57.357 56.287 -0.119 0.000 0.941 358 K CB 0.063 32.497 32.500 -0.110 0.000 0.719 358 K HN 0.069 nan 8.250 nan 0.000 0.440 359 E N -0.100 119.891 120.200 -0.348 0.000 2.112 359 E HA -0.104 4.334 4.350 0.147 0.000 0.190 359 E C 1.110 177.599 176.600 -0.185 0.000 0.979 359 E CA 1.308 57.492 56.400 -0.360 0.000 0.814 359 E CB 0.193 29.435 29.700 -0.763 0.000 0.762 359 E HN 0.555 nan 8.360 nan 0.000 0.460 360 G N 0.982 109.700 108.800 -0.137 0.000 2.179 360 G HA2 -0.249 3.799 3.960 0.147 0.000 0.260 360 G HA3 -0.249 3.799 3.960 0.147 0.000 0.260 360 G C 0.622 175.472 174.900 -0.083 0.000 0.977 360 G CA 0.525 45.580 45.100 -0.075 0.000 0.641 360 G HN 0.344 nan 8.290 nan 0.000 0.533 361 N N 0.369 119.016 118.700 -0.088 0.000 2.377 361 N HA 0.168 4.996 4.740 0.147 0.000 0.259 361 N C -0.576 174.897 175.510 -0.063 0.000 1.332 361 N CA 0.220 53.229 53.050 -0.069 0.000 0.877 361 N CB 1.202 39.660 38.487 -0.048 0.000 1.299 361 N HN 0.260 nan 8.380 nan 0.000 0.501 362 T N 1.570 116.090 114.554 -0.057 0.000 2.786 362 T HA 0.313 4.751 4.350 0.147 0.000 0.283 362 T C -0.415 174.287 174.700 0.003 0.000 0.992 362 T CA -0.432 61.656 62.100 -0.019 0.000 0.954 362 T CB 1.883 70.788 68.868 0.062 0.000 0.934 362 T HN 0.014 nan 8.240 nan 0.000 0.440 363 L N 5.844 127.063 121.223 -0.007 0.000 2.265 363 L HA 0.627 5.055 4.340 0.147 0.000 0.288 363 L C -0.867 176.030 176.870 0.045 0.000 1.058 363 L CA -0.182 54.664 54.840 0.009 0.000 0.809 363 L CB 0.548 42.616 42.059 0.014 0.000 1.179 363 L HN 0.400 nan 8.230 nan 0.000 0.429 364 V N 7.086 127.060 119.914 0.099 0.000 2.417 364 V HA 0.513 4.722 4.120 0.147 0.000 0.291 364 V C 0.066 176.188 176.094 0.046 0.000 1.024 364 V CA -0.405 61.946 62.300 0.085 0.000 0.861 364 V CB 1.517 33.425 31.823 0.142 0.000 0.985 364 V HN 0.645 nan 8.190 nan 0.000 0.436 365 I N 4.744 125.306 120.570 -0.013 0.000 2.498 365 I HA 0.579 4.838 4.170 0.147 0.000 0.290 365 I C -0.922 175.133 176.117 -0.104 0.000 1.032 365 I CA -0.824 60.444 61.300 -0.053 0.000 1.073 365 I CB 2.336 40.298 38.000 -0.062 0.000 1.251 365 I HN 0.266 nan 8.210 nan 0.000 0.426 366 V N 4.846 124.688 119.914 -0.121 0.000 2.483 366 V HA 0.677 4.885 4.120 0.147 0.000 0.297 366 V C -0.162 175.815 176.094 -0.194 0.000 1.027 366 V CA -0.208 62.002 62.300 -0.151 0.000 0.855 366 V CB 1.758 33.508 31.823 -0.122 0.000 0.995 366 V HN 0.903 nan 8.190 nan 0.000 0.424 367 T N 2.875 117.290 114.554 -0.231 0.000 2.630 367 T HA 0.868 5.306 4.350 0.147 0.000 0.300 367 T C -1.446 173.143 174.700 -0.186 0.000 1.261 367 T CA 0.362 62.309 62.100 -0.256 0.000 1.060 367 T CB 1.859 70.469 68.868 -0.429 0.000 1.670 367 T HN 1.106 nan 8.240 nan 0.000 0.473 368 A N 0.400 123.160 122.820 -0.100 0.000 2.527 368 A HA 0.669 5.077 4.320 0.147 0.000 0.293 368 A C 0.443 178.095 177.584 0.114 0.000 1.117 368 A CA 0.082 52.108 52.037 -0.018 0.000 0.723 368 A CB 1.283 20.279 19.000 -0.006 0.000 1.313 368 A HN 0.861 nan 8.150 nan 0.000 0.411 369 D N 0.133 120.639 120.400 0.175 0.000 2.103 369 D HA 0.010 4.738 4.640 0.147 0.000 0.199 369 D C 0.576 176.942 176.300 0.110 0.000 0.978 369 D CA 2.206 56.401 54.000 0.325 0.000 0.829 369 D CB -0.254 40.754 40.800 0.347 0.000 0.981 369 D HN 0.764 nan 8.370 nan 0.000 0.464 370 H N -1.888 117.049 119.070 -0.221 0.000 2.950 370 H HA 0.679 5.325 4.556 0.149 0.000 0.307 370 H C -1.593 173.665 175.328 -0.117 0.000 1.403 370 H CA -1.239 54.533 56.048 -0.459 0.000 1.145 370 H CB 0.608 30.111 29.762 -0.430 0.000 1.844 370 H HN 0.130 nan 8.280 nan 0.000 0.515 371 A N 1.045 123.849 122.820 -0.027 0.000 2.304 371 A HA 0.400 4.808 4.320 0.147 0.000 0.301 371 A C -0.309 177.280 177.584 0.009 0.000 1.132 371 A CA -0.530 51.505 52.037 -0.003 0.000 0.819 371 A CB -0.085 18.971 19.000 0.093 0.000 1.094 371 A HN 0.748 nan 8.150 nan 0.000 0.492 372 H N 0.241 119.293 119.070 -0.030 0.000 2.745 372 H HA 0.261 4.907 4.556 0.150 0.000 0.373 372 H C 1.347 176.614 175.328 -0.102 0.000 1.226 372 H CA 0.331 56.265 56.048 -0.190 0.000 1.435 372 H CB 0.940 30.643 29.762 -0.097 0.000 1.461 372 H HN 0.761 nan 8.280 nan 0.000 0.616 373 A N 1.721 124.561 122.820 0.034 0.000 2.238 373 A HA -0.014 4.394 4.320 0.147 0.000 0.208 373 A C 0.921 178.475 177.584 -0.050 0.000 1.177 373 A CA 0.318 52.371 52.037 0.026 0.000 0.804 373 A CB -0.480 18.545 19.000 0.040 0.000 0.823 373 A HN 0.634 nan 8.150 nan 0.000 0.482 374 S N -0.145 115.481 115.700 -0.123 0.000 2.560 374 S HA 0.358 4.916 4.470 0.147 0.000 0.284 374 S C -0.263 174.185 174.600 -0.253 0.000 1.327 374 S CA -0.175 57.744 58.200 -0.469 0.000 1.055 374 S CB 0.560 63.450 63.200 -0.517 0.000 0.868 374 S HN 0.520 nan 8.310 nan 0.000 0.506 375 Q N 1.225 120.856 119.800 -0.282 0.000 2.397 375 Q HA 0.523 4.952 4.340 0.147 0.000 0.275 375 Q C -1.033 174.893 176.000 -0.123 0.000 1.090 375 Q CA -0.694 55.027 55.803 -0.137 0.000 0.809 375 Q CB 2.221 30.907 28.738 -0.088 0.000 1.362 375 Q HN 0.745 nan 8.270 nan 0.000 0.431 376 I N 2.520 123.055 120.570 -0.058 0.000 2.352 376 I HA 0.284 4.542 4.170 0.147 0.000 0.290 376 I C 0.004 176.109 176.117 -0.020 0.000 1.036 376 I CA -0.526 60.757 61.300 -0.028 0.000 1.336 376 I CB 0.641 38.642 38.000 0.002 0.000 1.407 376 I HN 0.317 nan 8.210 nan 0.000 0.497 377 V N 3.092 122.995 119.914 -0.018 0.000 3.141 377 V HA 0.862 5.070 4.120 0.147 0.000 0.312 377 V C 0.199 176.290 176.094 -0.005 0.000 1.157 377 V CA -1.142 61.151 62.300 -0.012 0.000 1.041 377 V CB 1.529 33.343 31.823 -0.016 0.000 1.071 377 V HN 0.741 nan 8.190 nan 0.000 0.441 378 A N 1.434 124.251 122.820 -0.005 0.000 2.483 378 A HA 0.516 4.924 4.320 0.147 0.000 0.238 378 A C -1.324 176.256 177.584 -0.007 0.000 1.070 378 A CA -0.490 51.544 52.037 -0.005 0.000 0.770 378 A CB -0.438 18.558 19.000 -0.007 0.000 1.008 378 A HN 0.849 nan 8.150 nan 0.000 0.497 379 P HA -0.166 nan 4.420 nan 0.000 0.218 379 P C 0.595 177.883 177.300 -0.019 0.000 1.148 379 P CA 1.684 64.779 63.100 -0.007 0.000 0.822 379 P CB 0.048 31.745 31.700 -0.005 0.000 0.784 380 D N -2.629 117.756 120.400 -0.025 0.000 2.340 380 D HA -0.020 4.708 4.640 0.147 0.000 0.220 380 D C 0.005 176.273 176.300 -0.053 0.000 1.039 380 D CA 0.300 54.276 54.000 -0.040 0.000 0.866 380 D CB -0.860 39.920 40.800 -0.033 0.000 0.913 380 D HN 0.068 nan 8.370 nan 0.000 0.523 381 T N 1.543 116.073 114.554 -0.040 0.000 2.866 381 T HA -0.015 4.423 4.350 0.147 0.000 0.293 381 T C 0.233 174.891 174.700 -0.069 0.000 1.005 381 T CA 0.372 62.450 62.100 -0.038 0.000 1.162 381 T CB 0.790 69.647 68.868 -0.017 0.000 0.968 381 T HN 0.020 nan 8.240 nan 0.000 0.530 382 K N 2.536 122.891 120.400 -0.075 0.000 2.300 382 K HA 0.553 4.961 4.320 0.147 0.000 0.264 382 K C -0.301 176.315 176.600 0.027 0.000 1.083 382 K CA -0.269 55.950 56.287 -0.113 0.000 0.958 382 K CB 0.719 33.110 32.500 -0.181 0.000 1.318 382 K HN 0.701 nan 8.250 nan 0.000 0.448 383 A N 3.481 126.346 122.820 0.076 0.000 2.320 383 A HA 0.538 4.946 4.320 0.147 0.000 0.334 383 A C -1.899 175.773 177.584 0.148 0.000 1.147 383 A CA -1.392 50.703 52.037 0.096 0.000 0.820 383 A CB 0.609 19.648 19.000 0.065 0.000 1.218 383 A HN 0.554 nan 8.150 nan 0.000 0.482 384 P HA 0.088 nan 4.420 nan 0.000 0.240 384 P C 0.937 178.395 177.300 0.264 0.000 1.190 384 P CA 1.115 64.368 63.100 0.255 0.000 0.781 384 P CB 0.356 32.154 31.700 0.163 0.000 0.931 385 G N 0.448 109.361 108.800 0.188 0.000 2.975 385 G HA2 0.486 4.534 3.960 0.147 0.000 0.159 385 G HA3 0.486 4.534 3.960 0.147 0.000 0.159 385 G C -0.586 174.439 174.900 0.208 0.000 1.525 385 G CA -0.505 44.701 45.100 0.178 0.000 1.075 385 G HN 0.054 nan 8.290 nan 0.000 0.574 386 L N 0.943 122.280 121.223 0.189 0.000 2.317 386 L HA 0.564 4.992 4.340 0.147 0.000 0.281 386 L C 0.106 177.110 176.870 0.224 0.000 1.024 386 L CA -0.651 54.295 54.840 0.178 0.000 0.810 386 L CB 2.030 44.155 42.059 0.111 0.000 1.240 386 L HN 0.673 nan 8.230 nan 0.000 0.427 387 T N -0.081 114.566 114.554 0.155 0.000 2.883 387 T HA 0.648 5.087 4.350 0.147 0.000 0.296 387 T C -0.938 173.833 174.700 0.119 0.000 1.117 387 T CA -0.879 61.306 62.100 0.142 0.000 1.006 387 T CB 2.575 71.487 68.868 0.073 0.000 1.191 387 T HN 0.607 nan 8.240 nan 0.000 0.508 388 Q N -0.133 119.734 119.800 0.111 0.000 2.352 388 Q HA 0.612 5.041 4.340 0.147 0.000 0.270 388 Q C -1.915 174.127 176.000 0.071 0.000 1.006 388 Q CA -0.929 54.925 55.803 0.086 0.000 0.880 388 Q CB 2.072 30.871 28.738 0.101 0.000 1.392 388 Q HN 1.170 nan 8.270 nan 0.000 0.401 389 A N 3.869 126.722 122.820 0.055 0.000 2.309 389 A HA 0.735 5.143 4.320 0.147 0.000 0.298 389 A C -1.184 176.445 177.584 0.075 0.000 1.165 389 A CA -0.396 51.674 52.037 0.055 0.000 0.821 389 A CB 0.423 19.445 19.000 0.036 0.000 1.102 389 A HN 0.651 nan 8.150 nan 0.000 0.500 390 L N 2.014 123.301 121.223 0.107 0.000 2.362 390 L HA 0.367 4.795 4.340 0.147 0.000 0.275 390 L C -0.039 176.935 176.870 0.173 0.000 0.998 390 L CA -0.656 54.292 54.840 0.179 0.000 0.820 390 L CB 2.077 44.294 42.059 0.262 0.000 1.270 390 L HN 0.807 nan 8.230 nan 0.000 0.415 391 N N 1.095 119.886 118.700 0.151 0.000 2.411 391 N HA 0.257 5.085 4.740 0.147 0.000 0.259 391 N C -0.140 175.325 175.510 -0.076 0.000 1.103 391 N CA -0.228 52.845 53.050 0.039 0.000 0.954 391 N CB 0.893 39.378 38.487 -0.003 0.000 1.085 391 N HN 0.695 nan 8.380 nan 0.000 0.485 392 T N 0.440 114.908 114.554 -0.144 0.000 2.824 392 T HA 0.179 4.617 4.350 0.147 0.000 0.277 392 T C 1.241 175.734 174.700 -0.344 0.000 0.975 392 T CA -0.514 61.367 62.100 -0.365 0.000 0.966 392 T CB 0.946 69.723 68.868 -0.151 0.000 1.054 392 T HN 0.510 nan 8.240 nan 0.000 0.533 393 K N -0.098 120.081 120.400 -0.368 0.000 2.160 393 K HA -0.161 4.247 4.320 0.147 0.000 0.206 393 K C 1.220 177.738 176.600 -0.138 0.000 1.047 393 K CA 1.715 57.867 56.287 -0.225 0.000 0.930 393 K CB -0.281 32.117 32.500 -0.169 0.000 0.720 393 K HN 0.566 nan 8.250 nan 0.000 0.450 394 D N -0.523 119.808 120.400 -0.114 0.000 2.371 394 D HA -0.025 4.703 4.640 0.147 0.000 0.221 394 D C 0.871 177.132 176.300 -0.065 0.000 0.986 394 D CA 1.146 55.103 54.000 -0.073 0.000 0.899 394 D CB 0.198 40.966 40.800 -0.054 0.000 0.902 394 D HN 0.501 nan 8.370 nan 0.000 0.530 395 G N 0.498 109.250 108.800 -0.080 0.000 2.176 395 G HA2 -0.113 3.935 3.960 0.147 0.000 0.252 395 G HA3 -0.113 3.935 3.960 0.147 0.000 0.252 395 G C 0.245 175.120 174.900 -0.042 0.000 1.024 395 G CA 0.353 45.417 45.100 -0.060 0.000 0.755 395 G HN 0.645 nan 8.290 nan 0.000 0.507 396 A N -1.262 121.534 122.820 -0.040 0.000 2.430 396 A HA 0.896 5.304 4.320 0.147 0.000 0.300 396 A C -0.064 177.515 177.584 -0.008 0.000 1.124 396 A CA -0.315 51.710 52.037 -0.021 0.000 0.766 396 A CB 1.969 20.958 19.000 -0.017 0.000 1.328 396 A HN 1.168 nan 8.150 nan 0.000 0.424 397 V N 1.869 121.786 119.914 0.005 0.000 2.498 397 V HA 0.410 4.618 4.120 0.147 0.000 0.279 397 V C 0.210 176.324 176.094 0.033 0.000 1.048 397 V CA 0.081 62.395 62.300 0.023 0.000 0.967 397 V CB 1.048 32.881 31.823 0.017 0.000 0.988 397 V HN 0.885 nan 8.190 nan 0.000 0.473 398 M N 5.783 125.419 119.600 0.060 0.000 2.311 398 M HA 0.626 5.194 4.480 0.147 0.000 0.325 398 M C -1.456 174.882 176.300 0.063 0.000 1.061 398 M CA -0.447 54.892 55.300 0.063 0.000 0.957 398 M CB 1.801 34.459 32.600 0.097 0.000 1.646 398 M HN 0.418 nan 8.290 nan 0.000 0.434 399 V N 6.079 126.016 119.914 0.038 0.000 2.435 399 V HA 0.472 4.680 4.120 0.147 0.000 0.290 399 V C -0.088 176.014 176.094 0.013 0.000 1.030 399 V CA -0.757 61.562 62.300 0.031 0.000 0.881 399 V CB 1.727 33.559 31.823 0.016 0.000 0.983 399 V HN 0.844 nan 8.190 nan 0.000 0.445 400 M N 3.478 123.088 119.600 0.015 0.000 2.423 400 M HA 0.526 5.094 4.480 0.147 0.000 0.335 400 M C -0.070 176.182 176.300 -0.081 0.000 1.177 400 M CA 0.003 55.266 55.300 -0.062 0.000 1.038 400 M CB 1.433 34.016 32.600 -0.028 0.000 1.641 400 M HN 0.667 nan 8.290 nan 0.000 0.455 401 S N 2.154 117.712 115.700 -0.236 0.000 2.538 401 S HA 0.724 5.282 4.470 0.147 0.000 0.288 401 S C -1.918 172.454 174.600 -0.381 0.000 1.108 401 S CA -0.488 57.619 58.200 -0.154 0.000 0.971 401 S CB 0.903 64.066 63.200 -0.062 0.000 1.041 401 S HN 0.482 nan 8.310 nan 0.000 0.483 402 Y N 2.426 122.731 120.300 0.008 0.000 2.376 402 Y HA 0.605 5.242 4.550 0.146 0.000 0.326 402 Y C 0.858 176.767 175.900 0.014 0.000 0.970 402 Y CA -0.482 57.615 58.100 -0.004 0.000 1.248 402 Y CB 1.723 40.167 38.460 -0.026 0.000 1.117 402 Y HN 0.847 nan 8.280 nan 0.000 0.476 413 T N -2.373 112.359 114.554 0.296 0.000 2.865 413 T HA 0.523 4.961 4.350 0.147 0.000 0.294 413 T C 0.775 175.677 174.700 0.337 0.000 1.119 413 T CA -0.381 61.869 62.100 0.249 0.000 1.007 413 T CB 1.787 70.760 68.868 0.176 0.000 1.225 413 T HN 0.786 nan 8.240 nan 0.000 0.515 414 G N 0.597 109.565 108.800 0.281 0.000 3.088 414 G HA2 0.275 4.324 3.960 0.147 0.000 0.217 414 G HA3 0.275 4.324 3.960 0.147 0.000 0.217 414 G C 0.624 175.645 174.900 0.201 0.000 1.159 414 G CA 0.078 45.353 45.100 0.291 0.000 0.760 414 G HN 1.127 nan 8.290 nan 0.000 0.550 415 S N 1.005 116.839 115.700 0.224 0.000 2.558 415 S HA 0.176 4.734 4.470 0.147 0.000 0.288 415 S C 0.560 175.286 174.600 0.209 0.000 1.318 415 S CA -0.532 57.772 58.200 0.172 0.000 1.056 415 S CB 0.643 63.947 63.200 0.172 0.000 0.853 415 S HN 0.656 nan 8.310 nan 0.000 0.505 416 Q N 1.808 121.677 119.800 0.115 0.000 2.474 416 Q HA 0.427 4.855 4.340 0.147 0.000 0.256 416 Q C -0.383 175.779 176.000 0.270 0.000 1.048 416 Q CA -0.578 55.328 55.803 0.172 0.000 0.922 416 Q CB -0.024 28.795 28.738 0.135 0.000 1.288 416 Q HN 0.758 nan 8.270 nan 0.000 0.484 417 L N -2.344 119.090 121.223 0.351 0.000 2.491 417 L HA 0.588 5.016 4.340 0.147 0.000 0.254 417 L C -0.522 176.426 176.870 0.130 0.000 1.048 417 L CA -1.412 53.571 54.840 0.238 0.000 0.855 417 L CB 1.564 43.772 42.059 0.248 0.000 1.466 417 L HN 0.725 nan 8.230 nan 0.000 0.409 418 R N 0.936 121.460 120.500 0.040 0.000 2.585 418 R HA 0.495 4.923 4.340 0.147 0.000 0.275 418 R C -1.023 175.159 176.300 -0.197 0.000 1.018 418 R CA 0.103 56.177 56.100 -0.044 0.000 1.072 418 R CB 0.269 30.556 30.300 -0.022 0.000 0.953 418 R HN 0.840 nan 8.270 nan 0.000 0.419 419 I N 3.024 123.448 120.570 -0.244 0.000 2.545 419 I HA 0.590 4.848 4.170 0.147 0.000 0.292 419 I C -1.447 174.573 176.117 -0.161 0.000 1.040 419 I CA -0.485 60.614 61.300 -0.334 0.000 1.068 419 I CB 1.965 39.604 38.000 -0.601 0.000 1.251 419 I HN 0.812 nan 8.210 nan 0.000 0.424 420 A N 5.596 128.338 122.820 -0.129 0.000 2.498 420 A HA 1.005 5.413 4.320 0.147 0.000 0.298 420 A C -1.385 176.179 177.584 -0.033 0.000 1.075 420 A CA -0.186 51.818 52.037 -0.055 0.000 0.714 420 A CB 1.816 20.795 19.000 -0.035 0.000 1.299 420 A HN 1.127 nan 8.150 nan 0.000 0.407 421 A N 0.091 122.921 122.820 0.016 0.000 2.609 421 A HA 0.802 5.210 4.320 0.147 0.000 0.291 421 A C -1.803 175.853 177.584 0.119 0.000 1.096 421 A CA -0.406 51.659 52.037 0.046 0.000 0.684 421 A CB 1.162 20.173 19.000 0.019 0.000 1.282 421 A HN 2.029 nan 8.150 nan 0.000 0.412 422 Y N 0.115 120.409 120.300 -0.010 0.000 2.479 422 Y HA 0.595 5.232 4.550 0.144 0.000 0.338 422 Y C 0.213 176.110 175.900 -0.006 0.000 1.055 422 Y CA 0.586 58.682 58.100 -0.006 0.000 1.023 422 Y CB 1.650 40.108 38.460 -0.003 0.000 1.287 422 Y HN 2.447 nan 8.280 nan 0.000 0.447 423 G N 4.231 112.525 108.800 -0.843 0.000 2.483 423 G HA2 -0.092 3.956 3.960 0.147 0.000 0.521 423 G HA3 -0.092 3.956 3.960 0.147 0.000 0.521 423 G C -3.180 171.540 174.900 -0.301 0.000 1.278 423 G CA -0.998 43.718 45.100 -0.641 0.000 0.965 423 G HN 0.555 nan 8.290 nan 0.000 0.504 424 P HA 0.253 nan 4.420 nan 0.000 0.262 424 P C 0.357 177.641 177.300 -0.026 0.000 1.182 424 P CA 1.043 64.053 63.100 -0.149 0.000 0.761 424 P CB 0.003 31.671 31.700 -0.053 0.000 0.795 425 H N 0.759 119.786 119.070 -0.072 0.000 3.428 425 H HA -0.212 4.437 4.556 0.155 0.000 0.204 425 H C 1.304 176.610 175.328 -0.037 0.000 1.078 425 H CA 0.933 56.954 56.048 -0.044 0.000 1.183 425 H CB -1.816 27.928 29.762 -0.031 0.000 1.132 425 H HN 0.565 nan 8.280 nan 0.000 0.323 426 A N 0.962 123.787 122.820 0.009 0.000 2.076 426 A HA 0.110 4.518 4.320 0.147 0.000 0.220 426 A C 2.550 180.142 177.584 0.013 0.000 1.160 426 A CA 1.835 53.874 52.037 0.002 0.000 0.653 426 A CB -0.535 18.442 19.000 -0.040 0.000 0.801 426 A HN 0.593 nan 8.150 nan 0.000 0.455 427 A N 0.542 123.365 122.820 0.005 0.000 2.032 427 A HA -0.197 4.211 4.320 0.147 0.000 0.221 427 A C 1.623 179.230 177.584 0.038 0.000 1.165 427 A CA 1.616 53.662 52.037 0.014 0.000 0.645 427 A CB -0.562 18.440 19.000 0.004 0.000 0.807 427 A HN 0.557 nan 8.150 nan 0.000 0.453 428 N N -0.027 118.709 118.700 0.060 0.000 2.571 428 N HA -0.052 4.776 4.740 0.147 0.000 0.189 428 N C 1.333 176.886 175.510 0.071 0.000 1.154 428 N CA 1.286 54.380 53.050 0.073 0.000 0.907 428 N CB 0.198 38.740 38.487 0.093 0.000 0.977 428 N HN 0.597 nan 8.380 nan 0.000 0.449 429 V N -3.010 116.934 119.914 0.049 0.000 3.660 429 V HA 0.232 4.440 4.120 0.147 0.000 0.276 429 V C 0.755 176.868 176.094 0.033 0.000 1.317 429 V CA -0.109 62.213 62.300 0.036 0.000 1.097 429 V CB -0.186 31.634 31.823 -0.006 0.000 0.863 429 V HN -0.228 nan 8.190 nan 0.000 0.438 430 V N 2.339 122.275 119.914 0.036 0.000 2.834 430 V HA 0.767 4.975 4.120 0.147 0.000 0.301 430 V C 1.292 177.413 176.094 0.045 0.000 1.066 430 V CA 0.725 63.046 62.300 0.034 0.000 1.052 430 V CB 0.037 31.877 31.823 0.028 0.000 1.021 430 V HN 1.033 nan 8.190 nan 0.000 0.480 431 G N 2.733 111.560 108.800 0.045 0.000 2.642 431 G HA2 -0.140 3.909 3.960 0.147 0.000 0.231 431 G HA3 -0.140 3.909 3.960 0.147 0.000 0.231 431 G C -0.806 174.136 174.900 0.070 0.000 1.338 431 G CA -0.007 45.124 45.100 0.052 0.000 0.883 431 G HN 1.130 nan 8.290 nan 0.000 0.570 432 L N 1.676 122.944 121.223 0.076 0.000 2.290 432 L HA 0.706 5.134 4.340 0.147 0.000 0.284 432 L C 1.149 178.087 176.870 0.114 0.000 1.078 432 L CA 1.037 55.935 54.840 0.098 0.000 0.815 432 L CB 0.898 43.008 42.059 0.085 0.000 1.162 432 L HN 1.436 nan 8.230 nan 0.000 0.435 433 T N 0.226 114.875 114.554 0.159 0.000 2.864 433 T HA 0.554 4.992 4.350 0.147 0.000 0.289 433 T C -0.797 174.018 174.700 0.191 0.000 1.082 433 T CA -0.885 61.318 62.100 0.171 0.000 1.009 433 T CB 1.399 70.383 68.868 0.193 0.000 1.234 433 T HN 0.543 nan 8.240 nan 0.000 0.526 434 D N -0.891 119.597 120.400 0.146 0.000 2.268 434 D HA 0.275 5.004 4.640 0.147 0.000 0.249 434 D C 1.261 177.573 176.300 0.019 0.000 1.008 434 D CA -0.600 53.433 54.000 0.054 0.000 0.939 434 D CB 1.900 42.710 40.800 0.016 0.000 1.170 434 D HN 0.685 nan 8.370 nan 0.000 0.468 435 Q N 0.384 120.017 119.800 -0.278 0.000 2.181 435 Q HA -0.190 4.239 4.340 0.147 0.000 0.205 435 Q C 1.516 177.547 176.000 0.053 0.000 0.980 435 Q CA 2.087 57.687 55.803 -0.338 0.000 0.862 435 Q CB -0.041 28.389 28.738 -0.513 0.000 0.905 435 Q HN 0.741 nan 8.270 nan 0.000 0.429 436 T N -2.097 112.473 114.554 0.026 0.000 2.915 436 T HA -0.122 4.317 4.350 0.147 0.000 0.269 436 T C 1.226 176.133 174.700 0.344 0.000 1.071 436 T CA 1.152 63.344 62.100 0.153 0.000 1.132 436 T CB -0.221 68.697 68.868 0.083 0.000 0.878 436 T HN 0.252 nan 8.240 nan 0.000 0.479 437 D N 1.077 121.639 120.400 0.269 0.000 2.221 437 D HA -0.054 4.674 4.640 0.147 0.000 0.204 437 D C 1.943 178.442 176.300 0.331 0.000 0.982 437 D CA 0.703 54.888 54.000 0.308 0.000 0.857 437 D CB -0.167 40.754 40.800 0.203 0.000 0.934 437 D HN 0.311 nan 8.370 nan 0.000 0.475 438 L N 0.477 121.898 121.223 0.330 0.000 2.083 438 L HA -0.130 4.298 4.340 0.147 0.000 0.209 438 L C 2.025 179.052 176.870 0.262 0.000 1.083 438 L CA 1.258 56.275 54.840 0.295 0.000 0.752 438 L CB -0.864 41.412 42.059 0.362 0.000 0.899 438 L HN -0.081 nan 8.230 nan 0.000 0.433 439 F N -0.539 119.501 119.950 0.150 0.000 2.069 439 F HA -0.307 4.118 4.527 -0.170 0.000 0.298 439 F C 2.112 177.834 175.800 -0.131 0.000 1.113 439 F CA 1.949 59.930 58.000 -0.031 0.000 1.214 439 F CB -0.708 38.176 39.000 -0.193 0.000 0.978 439 F HN 0.158 nan 8.300 nan 0.000 0.474 440 Y N 0.342 120.661 120.300 0.031 0.000 2.242 440 Y HA -0.181 4.497 4.550 0.213 0.000 0.291 440 Y C 2.682 178.500 175.900 -0.137 0.000 1.137 440 Y CA 1.799 59.839 58.100 -0.100 0.000 1.181 440 Y CB -1.286 37.214 38.460 0.067 0.000 0.989 440 Y HN 0.033 nan 8.280 nan 0.000 0.527 441 T N 0.180 114.783 114.554 0.082 0.000 2.684 441 T HA -0.240 4.198 4.350 0.147 0.000 0.267 441 T C 1.938 176.584 174.700 -0.091 0.000 1.036 441 T CA 1.827 63.933 62.100 0.010 0.000 1.148 441 T CB -0.347 68.563 68.868 0.070 0.000 0.863 441 T HN 0.299 nan 8.240 nan 0.000 0.436 442 M N 0.617 120.151 119.600 -0.109 0.000 2.132 442 M HA -0.066 4.502 4.480 0.147 0.000 0.263 442 M C 2.451 178.602 176.300 -0.248 0.000 1.065 442 M CA 1.469 56.690 55.300 -0.131 0.000 1.122 442 M CB -0.401 32.161 32.600 -0.063 0.000 1.365 442 M HN 0.132 nan 8.290 nan 0.000 0.411 443 K N 0.838 120.978 120.400 -0.434 0.000 2.020 443 K HA -0.190 4.218 4.320 0.147 0.000 0.212 443 K C 1.957 178.400 176.600 -0.263 0.000 1.050 443 K CA 1.831 57.848 56.287 -0.450 0.000 0.929 443 K CB -0.125 31.951 32.500 -0.707 0.000 0.714 443 K HN 0.288 nan 8.250 nan 0.000 0.443 444 A N 0.759 123.443 122.820 -0.227 0.000 1.929 444 A HA 0.004 4.412 4.320 0.147 0.000 0.216 444 A C 2.296 179.688 177.584 -0.320 0.000 1.176 444 A CA 1.583 53.497 52.037 -0.206 0.000 0.628 444 A CB -0.667 18.237 19.000 -0.159 0.000 0.816 444 A HN 0.498 nan 8.150 nan 0.000 0.444 445 A N -0.274 122.309 122.820 -0.394 0.000 1.933 445 A HA -0.016 4.392 4.320 0.147 0.000 0.218 445 A C 1.970 179.435 177.584 -0.199 0.000 1.175 445 A CA 1.454 53.206 52.037 -0.476 0.000 0.628 445 A CB -0.509 18.332 19.000 -0.265 0.000 0.814 445 A HN 0.458 nan 8.150 nan 0.000 0.444 446 L N -1.011 120.127 121.223 -0.143 0.000 2.591 446 L HA 0.180 4.609 4.340 0.147 0.000 0.228 446 L C 1.507 178.333 176.870 -0.074 0.000 1.133 446 L CA 0.408 55.200 54.840 -0.080 0.000 0.880 446 L CB -0.284 41.737 42.059 -0.063 0.000 1.033 446 L HN 0.575 nan 8.230 nan 0.000 0.450 447 G N 1.143 109.884 108.800 -0.098 0.000 2.246 447 G HA2 -0.274 3.774 3.960 0.147 0.000 0.273 447 G HA3 -0.274 3.774 3.960 0.147 0.000 0.273 447 G C 0.066 174.930 174.900 -0.059 0.000 1.055 447 G CA -0.039 45.020 45.100 -0.067 0.000 0.851 447 G HN 0.246 nan 8.290 nan 0.000 0.500 448 L N -0.731 120.440 121.223 -0.087 0.000 2.399 448 L HA 0.654 5.082 4.340 0.147 0.000 0.266 448 L C 0.635 177.468 176.870 -0.061 0.000 1.114 448 L CA -0.662 54.131 54.840 -0.078 0.000 0.804 448 L CB 1.010 42.996 42.059 -0.121 0.000 1.146 448 L HN 0.013 nan 8.230 nan 0.000 0.451 449 K N 0.000 120.382 120.400 -0.031 0.000 2.780 449 K HA 0.000 4.408 4.320 0.147 0.000 0.191 449 K CA 0.000 56.284 56.287 -0.004 0.000 0.838 449 K CB 0.000 32.503 32.500 0.004 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543