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 1yaa_1_B DATA FIRST_RESID 2 DATA SEQUENCE SATLFNNIEL LPPDALFGIK QRYGQDQRAT KVDLGIGAYR DDNGKPWVLP DATA SEQUENCE SVKAAEKLIH NDSSYNHEYL GITGLPSLTS NAAKIIFGTQ SDALQEDRVI DATA SEQUENCE SVQSLSGTGA LHISAKFFSK FFXXXXXPDK LVYLSKPTWA NHMAIFENQG DATA SEQUENCE LKTATXYPYW ANETKSLDLN GFLNAIQKAP EGSIFVLHSC AHNPTGLDPT DATA SEQUENCE SEQWVQIVDA IASKNHIALF DTAYQGFATG DLDKDAYAVR EKLSTVSPVF DATA SEQUENCE VCQSFAKNAG MYGERVGALT KQAQNKTIKP AVTSQLAKII RSEVSNPPAY DATA SEQUENCE GAKIVAKLLE TPELTEQWHK DMVTMSSRIT KMRHALRDHL VKLGTPGNWD DATA SEQUENCE HIVNQCGMFS FTGLTPQMVK RLEETHAVYL VASGRASIAG LNQGNVEYVA DATA SEQUENCE KAIDEVVRFY A 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.507 174.600 -0.154 0.000 1.055 2 S CA 0.000 58.129 58.200 -0.118 0.000 1.107 2 S CB 0.000 63.138 63.200 -0.103 0.000 0.593 3 A N 1.699 124.452 122.820 -0.112 0.000 2.072 3 A HA 0.177 4.496 4.320 -0.000 0.000 0.216 3 A C 1.611 179.128 177.584 -0.113 0.000 1.156 3 A CA 1.576 53.549 52.037 -0.106 0.000 0.701 3 A CB -0.432 18.529 19.000 -0.066 0.000 0.816 3 A HN 0.581 nan 8.150 nan 0.000 0.458 4 T N -3.418 111.073 114.554 -0.105 0.000 3.331 4 T HA 0.320 4.670 4.350 -0.000 0.000 0.282 4 T C 0.944 175.589 174.700 -0.092 0.000 1.010 4 T CA -0.032 62.021 62.100 -0.078 0.000 0.928 4 T CB 0.006 68.851 68.868 -0.038 0.000 1.154 4 T HN 0.038 nan 8.240 nan 0.000 0.516 5 L N 0.470 121.572 121.223 -0.201 0.000 2.083 5 L HA 0.245 4.585 4.340 -0.000 0.000 0.209 5 L C 1.027 177.877 176.870 -0.034 0.000 1.083 5 L CA 1.792 56.507 54.840 -0.209 0.000 0.752 5 L CB -0.632 41.177 42.059 -0.416 0.000 0.899 5 L HN 0.368 nan 8.230 nan 0.000 0.433 6 F N -0.886 119.061 119.950 -0.005 0.000 2.693 6 F HA 0.196 4.723 4.527 -0.000 0.000 0.303 6 F C 1.948 177.745 175.800 -0.005 0.000 1.097 6 F CA -0.424 57.573 58.000 -0.005 0.000 1.330 6 F CB -1.469 37.527 39.000 -0.006 0.000 1.067 6 F HN 0.207 nan 8.300 nan 0.000 0.565 7 N N 0.605 119.388 118.700 0.139 0.000 2.364 7 N HA -0.172 4.567 4.740 -0.000 0.000 0.183 7 N C 0.665 176.215 175.510 0.066 0.000 1.022 7 N CA 0.967 54.066 53.050 0.081 0.000 0.883 7 N CB -0.232 38.278 38.487 0.039 0.000 0.965 7 N HN 0.371 nan 8.380 nan 0.000 0.438 8 N N 0.086 118.829 118.700 0.071 0.000 2.205 8 N HA 0.231 4.971 4.740 -0.000 0.000 0.201 8 N C -0.393 175.143 175.510 0.044 0.000 1.128 8 N CA -0.129 52.950 53.050 0.048 0.000 0.867 8 N CB 0.805 39.315 38.487 0.038 0.000 0.996 8 N HN 0.082 nan 8.380 nan 0.000 0.503 9 I N 2.397 123.001 120.570 0.057 0.000 2.452 9 I HA 0.001 4.171 4.170 -0.000 0.000 0.287 9 I C 0.669 176.788 176.117 0.003 0.000 1.079 9 I CA -0.294 61.019 61.300 0.022 0.000 1.387 9 I CB 0.407 38.406 38.000 -0.002 0.000 1.404 9 I HN 0.250 nan 8.210 nan 0.000 0.522 10 E N 6.543 126.740 120.200 -0.006 0.000 2.349 10 E HA 0.309 4.659 4.350 -0.000 0.000 0.262 10 E C -0.780 175.808 176.600 -0.020 0.000 1.088 10 E CA -0.909 55.486 56.400 -0.009 0.000 0.899 10 E CB 1.625 31.321 29.700 -0.007 0.000 1.044 10 E HN 0.339 nan 8.360 nan 0.000 0.420 11 L N 2.997 124.211 121.223 -0.015 0.000 2.319 11 L HA 0.266 4.606 4.340 -0.000 0.000 0.280 11 L C -1.025 175.834 176.870 -0.019 0.000 1.099 11 L CA -0.066 54.763 54.840 -0.019 0.000 0.828 11 L CB 0.433 42.486 42.059 -0.011 0.000 1.150 11 L HN 0.562 nan 8.230 nan 0.000 0.442 12 L N 6.893 128.101 121.223 -0.025 0.000 2.357 12 L HA 0.570 4.910 4.340 -0.000 0.000 0.273 12 L C -1.722 175.137 176.870 -0.018 0.000 1.080 12 L CA -1.839 52.986 54.840 -0.025 0.000 0.803 12 L CB 0.908 42.946 42.059 -0.035 0.000 1.174 12 L HN 0.603 nan 8.230 nan 0.000 0.443 13 P HA 0.249 nan 4.420 nan 0.000 0.274 13 P C -2.536 174.764 177.300 -0.001 0.000 1.237 13 P CA -1.077 62.021 63.100 -0.003 0.000 0.793 13 P CB -0.254 31.446 31.700 -0.001 0.000 0.977 14 P HA 0.062 nan 4.420 nan 0.000 0.269 14 P C -0.305 177.014 177.300 0.032 0.000 1.217 14 P CA 0.062 63.177 63.100 0.025 0.000 0.783 14 P CB 0.317 32.044 31.700 0.044 0.000 0.898 15 D N 0.280 120.707 120.400 0.045 0.000 2.488 15 D HA 0.135 4.775 4.640 -0.000 0.000 0.238 15 D C 1.482 177.837 176.300 0.091 0.000 1.138 15 D CA 0.347 54.382 54.000 0.058 0.000 0.873 15 D CB 0.630 41.485 40.800 0.092 0.000 1.183 15 D HN 0.360 nan 8.370 nan 0.000 0.458 16 A N 3.641 126.496 122.820 0.060 0.000 1.917 16 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 16 A C 2.003 179.641 177.584 0.090 0.000 1.182 16 A CA 1.359 53.432 52.037 0.059 0.000 0.633 16 A CB -0.524 18.491 19.000 0.024 0.000 0.819 16 A HN 0.702 nan 8.150 nan 0.000 0.448 17 L N -3.317 117.990 121.223 0.140 0.000 2.200 17 L HA 0.116 4.456 4.340 -0.000 0.000 0.200 17 L C 2.145 179.058 176.870 0.071 0.000 1.072 17 L CA 0.481 55.393 54.840 0.120 0.000 0.787 17 L CB -0.452 41.709 42.059 0.169 0.000 0.957 17 L HN 0.278 nan 8.230 nan 0.000 0.459 18 F N 0.800 120.778 119.950 0.046 0.000 2.604 18 F HA 0.021 4.548 4.527 -0.000 0.000 0.298 18 F C 2.273 178.095 175.800 0.037 0.000 1.131 18 F CA 0.918 58.942 58.000 0.041 0.000 1.457 18 F CB -0.732 38.289 39.000 0.034 0.000 1.095 18 F HN -0.009 nan 8.300 nan 0.000 0.574 19 G N 0.691 109.596 108.800 0.176 0.000 2.408 19 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.215 19 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.215 19 G C 1.740 176.704 174.900 0.106 0.000 1.156 19 G CA 0.733 45.907 45.100 0.123 0.000 0.793 19 G HN 0.476 nan 8.290 nan 0.000 0.535 20 I N -0.890 119.741 120.570 0.102 0.000 2.493 20 I HA 0.052 4.222 4.170 -0.000 0.000 0.254 20 I C 2.298 178.444 176.117 0.047 0.000 1.160 20 I CA 1.742 63.125 61.300 0.138 0.000 1.445 20 I CB -0.266 37.830 38.000 0.161 0.000 1.086 20 I HN 0.125 nan 8.210 nan 0.000 0.433 21 K N 1.319 121.712 120.400 -0.012 0.000 2.057 21 K HA -0.254 4.066 4.320 -0.000 0.000 0.206 21 K C 2.385 178.994 176.600 0.016 0.000 1.050 21 K CA 1.791 58.049 56.287 -0.048 0.000 0.935 21 K CB -0.182 32.249 32.500 -0.116 0.000 0.715 21 K HN 0.537 nan 8.250 nan 0.000 0.439 22 Q N 0.458 120.280 119.800 0.038 0.000 2.079 22 Q HA -0.148 4.192 4.340 -0.000 0.000 0.200 22 Q C 2.011 178.020 176.000 0.016 0.000 0.974 22 Q CA 1.301 57.127 55.803 0.039 0.000 0.840 22 Q CB 0.083 28.858 28.738 0.062 0.000 0.898 22 Q HN 0.284 nan 8.270 nan 0.000 0.430 23 R N -0.660 119.866 120.500 0.043 0.000 2.092 23 R HA -0.169 4.171 4.340 -0.000 0.000 0.231 23 R C 2.253 178.499 176.300 -0.090 0.000 1.119 23 R CA 1.434 57.578 56.100 0.073 0.000 0.970 23 R CB -0.464 29.987 30.300 0.251 0.000 0.864 23 R HN 0.396 nan 8.270 nan 0.000 0.440 24 Y N 1.114 121.122 120.300 -0.487 0.000 2.181 24 Y HA -0.110 4.440 4.550 -0.000 0.000 0.288 24 Y C 2.290 177.982 175.900 -0.347 0.000 1.146 24 Y CA 1.593 59.194 58.100 -0.832 0.000 1.164 24 Y CB -0.661 37.290 38.460 -0.849 0.000 0.982 24 Y HN 0.019 nan 8.280 nan 0.000 0.515 25 G N -0.024 108.635 108.800 -0.235 0.000 2.418 25 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.217 25 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.217 25 G C 1.395 176.170 174.900 -0.208 0.000 1.158 25 G CA 0.957 45.931 45.100 -0.210 0.000 0.771 25 G HN 0.652 nan 8.290 nan 0.000 0.545 26 Q N -0.186 119.529 119.800 -0.141 0.000 2.432 26 Q HA 0.083 4.423 4.340 -0.000 0.000 0.205 26 Q C 0.254 176.195 176.000 -0.098 0.000 0.945 26 Q CA 0.158 55.906 55.803 -0.092 0.000 0.924 26 Q CB 0.047 28.762 28.738 -0.037 0.000 1.016 26 Q HN 0.280 nan 8.270 nan 0.000 0.503 27 D N 1.768 122.079 120.400 -0.148 0.000 2.358 27 D HA -0.024 4.616 4.640 -0.000 0.000 0.258 27 D C 0.104 176.322 176.300 -0.137 0.000 1.223 27 D CA 0.218 54.160 54.000 -0.095 0.000 0.886 27 D CB 1.066 41.833 40.800 -0.056 0.000 1.120 27 D HN 0.297 nan 8.370 nan 0.000 0.482 28 Q N 2.749 122.502 119.800 -0.078 0.000 2.403 28 Q HA 0.062 4.402 4.340 -0.000 0.000 0.203 28 Q C 0.215 176.175 176.000 -0.066 0.000 0.932 28 Q CA 0.075 55.831 55.803 -0.078 0.000 0.945 28 Q CB 0.577 29.284 28.738 -0.052 0.000 1.045 28 Q HN 0.238 nan 8.270 nan 0.000 0.511 29 R N 0.294 120.762 120.500 -0.052 0.000 2.491 29 R HA 0.182 4.522 4.340 -0.000 0.000 0.283 29 R C 0.928 177.193 176.300 -0.057 0.000 1.072 29 R CA 0.028 56.106 56.100 -0.036 0.000 1.048 29 R CB 0.560 30.859 30.300 -0.002 0.000 0.983 29 R HN 0.100 nan 8.270 nan 0.000 0.450 30 A N 1.936 124.722 122.820 -0.056 0.000 2.172 30 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 30 A C 1.708 179.232 177.584 -0.101 0.000 1.154 30 A CA 1.523 53.517 52.037 -0.070 0.000 0.701 30 A CB -0.357 18.607 19.000 -0.059 0.000 0.789 30 A HN 0.854 nan 8.150 nan 0.000 0.465 31 T N -1.284 113.206 114.554 -0.106 0.000 3.107 31 T HA 0.130 4.480 4.350 -0.000 0.000 0.249 31 T C 0.710 175.328 174.700 -0.135 0.000 1.096 31 T CA 0.073 62.037 62.100 -0.226 0.000 1.012 31 T CB -0.550 68.206 68.868 -0.186 0.000 0.977 31 T HN 0.663 nan 8.240 nan 0.000 0.527 32 K N 1.533 121.941 120.400 0.012 0.000 2.489 32 K HA 0.338 4.658 4.320 -0.000 0.000 0.278 32 K C -0.960 175.808 176.600 0.279 0.000 1.000 32 K CA -0.423 55.984 56.287 0.200 0.000 1.012 32 K CB 0.571 33.135 32.500 0.106 0.000 0.903 32 K HN 0.040 nan 8.250 nan 0.000 0.485 33 V N 2.298 122.440 119.914 0.379 0.000 2.638 33 V HA 0.115 4.235 4.120 -0.000 0.000 0.306 33 V C -1.149 175.034 176.094 0.147 0.000 1.052 33 V CA -0.904 61.524 62.300 0.212 0.000 0.885 33 V CB 1.748 33.659 31.823 0.147 0.000 0.999 33 V HN 0.904 nan 8.190 nan 0.000 0.424 34 D N 4.314 124.572 120.400 -0.237 0.000 2.373 34 D HA 0.486 5.126 4.640 -0.000 0.000 0.227 34 D C 0.008 176.185 176.300 -0.205 0.000 1.091 34 D CA -0.081 53.634 54.000 -0.474 0.000 0.840 34 D CB 1.288 41.391 40.800 -1.161 0.000 1.060 34 D HN 0.467 nan 8.370 nan 0.000 0.502 35 L N 3.252 124.440 121.223 -0.058 0.000 3.289 35 L HA 0.390 4.730 4.340 -0.000 0.000 0.291 35 L C 1.444 178.341 176.870 0.044 0.000 1.279 35 L CA -0.502 54.336 54.840 -0.003 0.000 1.025 35 L CB 1.073 43.154 42.059 0.037 0.000 1.413 35 L HN 0.443 nan 8.230 nan 0.000 0.593 36 G N 1.465 110.266 108.800 0.002 0.000 2.542 36 G HA2 0.115 4.075 3.960 -0.000 0.000 0.211 36 G HA3 0.115 4.075 3.960 -0.000 0.000 0.211 36 G C 0.742 175.671 174.900 0.048 0.000 1.702 36 G CA -0.332 44.786 45.100 0.029 0.000 0.935 36 G HN 0.223 nan 8.290 nan 0.000 0.509 37 I N 0.844 121.390 120.570 -0.040 0.000 2.752 37 I HA 0.343 4.513 4.170 -0.000 0.000 0.289 37 I C 0.820 176.978 176.117 0.068 0.000 1.197 37 I CA -0.067 61.217 61.300 -0.027 0.000 1.432 37 I CB 0.367 38.221 38.000 -0.242 0.000 1.359 37 I HN 0.207 nan 8.210 nan 0.000 0.571 38 G N 5.860 114.832 108.800 0.287 0.000 2.852 38 G HA2 0.445 4.405 3.960 -0.000 0.000 0.280 38 G HA3 0.445 4.405 3.960 -0.000 0.000 0.280 38 G C 0.188 175.107 174.900 0.031 0.000 0.731 38 G CA -0.109 45.097 45.100 0.176 0.000 2.037 38 G HN 1.013 nan 8.290 nan 0.000 0.560 39 A N 2.070 124.840 122.820 -0.083 0.000 2.330 39 A HA 0.614 4.933 4.320 -0.000 0.000 0.327 39 A C -0.845 176.730 177.584 -0.015 0.000 1.155 39 A CA -0.861 51.064 52.037 -0.187 0.000 0.803 39 A CB 1.068 19.805 19.000 -0.440 0.000 1.208 39 A HN 0.576 nan 8.150 nan 0.000 0.477 40 Y N 3.065 123.431 120.300 0.110 0.000 2.442 40 Y HA 0.400 4.950 4.550 -0.000 0.000 0.330 40 Y C 0.309 176.282 175.900 0.122 0.000 1.129 40 Y CA 0.568 58.758 58.100 0.150 0.000 1.365 40 Y CB 0.449 39.112 38.460 0.339 0.000 1.233 40 Y HN 0.599 nan 8.280 nan 0.000 0.529 41 R N 4.422 124.496 120.500 -0.710 0.000 2.750 41 R HA 0.241 4.581 4.340 -0.000 0.000 0.281 41 R C -0.645 175.157 176.300 -0.830 0.000 0.972 41 R CA -0.880 54.925 56.100 -0.491 0.000 0.912 41 R CB 1.327 31.445 30.300 -0.302 0.000 1.187 41 R HN 0.851 nan 8.270 nan 0.000 0.464 42 D N -0.310 119.846 120.400 -0.406 0.000 2.469 42 D HA -0.024 4.616 4.640 -0.000 0.000 0.278 42 D C 0.745 176.895 176.300 -0.250 0.000 1.231 42 D CA -0.346 53.432 54.000 -0.369 0.000 1.075 42 D CB 0.253 40.901 40.800 -0.254 0.000 1.121 42 D HN 0.484 nan 8.370 nan 0.000 0.571 43 D N -1.195 119.098 120.400 -0.178 0.000 2.309 43 D HA -0.199 4.441 4.640 -0.000 0.000 0.212 43 D C 0.261 176.513 176.300 -0.080 0.000 0.968 43 D CA 0.858 54.790 54.000 -0.113 0.000 0.882 43 D CB -0.710 40.042 40.800 -0.080 0.000 0.918 43 D HN 0.523 nan 8.370 nan 0.000 0.503 44 N N -0.664 117.995 118.700 -0.068 0.000 2.205 44 N HA 0.288 5.027 4.740 -0.000 0.000 0.201 44 N C 0.850 176.332 175.510 -0.048 0.000 1.128 44 N CA 0.239 53.265 53.050 -0.040 0.000 0.867 44 N CB 1.118 39.600 38.487 -0.009 0.000 0.996 44 N HN 0.249 nan 8.380 nan 0.000 0.503 45 G N 1.292 110.042 108.800 -0.083 0.000 2.147 45 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.244 45 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.244 45 G C -0.239 174.625 174.900 -0.060 0.000 1.005 45 G CA 0.179 45.225 45.100 -0.091 0.000 0.713 45 G HN 0.260 nan 8.290 nan 0.000 0.515 46 K N 0.534 120.917 120.400 -0.028 0.000 2.281 46 K HA 0.570 4.889 4.320 -0.000 0.000 0.242 46 K C -2.457 174.188 176.600 0.075 0.000 0.971 46 K CA -2.264 54.038 56.287 0.026 0.000 0.834 46 K CB 2.293 34.830 32.500 0.061 0.000 1.181 46 K HN -0.030 nan 8.250 nan 0.000 0.435 47 P HA -0.094 nan 4.420 nan 0.000 0.267 47 P C -1.160 176.348 177.300 0.346 0.000 1.200 47 P CA 0.112 63.325 63.100 0.189 0.000 0.772 47 P CB 0.369 32.150 31.700 0.136 0.000 0.855 48 W N 3.975 125.415 121.300 0.233 0.000 2.393 48 W HA 0.333 4.993 4.660 -0.000 0.000 0.315 48 W C -1.258 175.403 176.519 0.235 0.000 1.009 48 W CA -0.659 56.840 57.345 0.256 0.000 1.313 48 W CB 0.933 30.635 29.460 0.404 0.000 1.269 48 W HN 0.009 nan 8.180 nan 0.000 0.420 49 V N 7.956 127.810 119.914 -0.100 0.000 2.415 49 V HA 0.010 4.129 4.120 -0.000 0.000 0.267 49 V C 0.586 176.322 176.094 -0.597 0.000 1.042 49 V CA -0.500 61.680 62.300 -0.199 0.000 1.000 49 V CB -0.271 31.491 31.823 -0.102 0.000 1.015 49 V HN 0.273 nan 8.190 nan 0.000 0.478 50 L N 8.857 129.751 121.223 -0.548 0.000 2.559 50 L HA 0.061 4.400 4.340 -0.000 0.000 0.282 50 L C -1.094 175.497 176.870 -0.464 0.000 1.232 50 L CA -0.352 54.065 54.840 -0.705 0.000 0.885 50 L CB -0.156 41.749 42.059 -0.256 0.000 1.131 50 L HN 0.404 nan 8.230 nan 0.000 0.498 51 P HA -0.178 nan 4.420 nan 0.000 0.216 51 P C 1.549 178.775 177.300 -0.122 0.000 1.150 51 P CA 1.587 64.566 63.100 -0.201 0.000 0.837 51 P CB 0.142 31.784 31.700 -0.097 0.000 0.786 52 S N -0.691 114.956 115.700 -0.088 0.000 2.399 52 S HA -0.152 4.318 4.470 -0.000 0.000 0.231 52 S C 1.979 176.511 174.600 -0.113 0.000 1.022 52 S CA 1.631 59.797 58.200 -0.057 0.000 0.983 52 S CB -1.917 61.303 63.200 0.032 0.000 0.803 52 S HN 0.177 nan 8.310 nan 0.000 0.480 53 V N -0.517 119.313 119.914 -0.141 0.000 2.788 53 V HA 0.192 4.312 4.120 -0.000 0.000 0.251 53 V C 2.118 178.140 176.094 -0.122 0.000 1.068 53 V CA 1.039 63.245 62.300 -0.156 0.000 1.090 53 V CB -0.764 30.964 31.823 -0.158 0.000 0.710 53 V HN 0.319 nan 8.190 nan 0.000 0.467 54 K N 1.173 121.504 120.400 -0.115 0.000 2.057 54 K HA 0.057 4.377 4.320 -0.000 0.000 0.206 54 K C 2.430 178.989 176.600 -0.069 0.000 1.050 54 K CA 1.587 57.822 56.287 -0.086 0.000 0.935 54 K CB -0.468 31.976 32.500 -0.094 0.000 0.715 54 K HN 0.594 nan 8.250 nan 0.000 0.439 55 A N 1.357 124.133 122.820 -0.074 0.000 1.898 55 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 55 A C 2.336 179.878 177.584 -0.069 0.000 1.181 55 A CA 1.761 53.760 52.037 -0.062 0.000 0.620 55 A CB -0.628 18.337 19.000 -0.058 0.000 0.819 55 A HN 0.327 nan 8.150 nan 0.000 0.442 56 A N -0.368 122.395 122.820 -0.096 0.000 1.969 56 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 56 A C 1.893 179.415 177.584 -0.102 0.000 1.169 56 A CA 1.516 53.483 52.037 -0.117 0.000 0.635 56 A CB -0.427 18.470 19.000 -0.170 0.000 0.810 56 A HN 0.627 nan 8.150 nan 0.000 0.445 57 E N -0.596 119.559 120.200 -0.074 0.000 2.208 57 E HA -0.135 4.214 4.350 -0.000 0.000 0.193 57 E C 1.981 178.633 176.600 0.087 0.000 0.988 57 E CA 0.912 57.318 56.400 0.010 0.000 0.828 57 E CB -0.046 29.689 29.700 0.058 0.000 0.763 57 E HN 0.620 nan 8.360 nan 0.000 0.478 58 K N 0.917 121.322 120.400 0.009 0.000 2.155 58 K HA -0.079 4.241 4.320 -0.000 0.000 0.203 58 K C 2.040 178.639 176.600 -0.003 0.000 1.052 58 K CA 0.549 56.836 56.287 -0.001 0.000 0.948 58 K CB 0.129 32.613 32.500 -0.028 0.000 0.728 58 K HN 0.091 nan 8.250 nan 0.000 0.448 59 L N 0.659 121.866 121.223 -0.027 0.000 2.072 59 L HA -0.127 4.213 4.340 -0.000 0.000 0.205 59 L C 2.372 179.211 176.870 -0.051 0.000 1.079 59 L CA 0.886 55.703 54.840 -0.039 0.000 0.752 59 L CB -0.362 41.665 42.059 -0.053 0.000 0.906 59 L HN 0.153 nan 8.230 nan 0.000 0.436 60 I N -0.706 119.822 120.570 -0.071 0.000 2.264 60 I HA -0.318 3.852 4.170 -0.000 0.000 0.248 60 I C 2.487 178.426 176.117 -0.298 0.000 1.111 60 I CA 1.253 62.476 61.300 -0.129 0.000 1.382 60 I CB -0.394 37.514 38.000 -0.153 0.000 1.060 60 I HN 0.352 nan 8.210 nan 0.000 0.418 61 H N 0.005 118.902 119.070 -0.289 0.000 2.535 61 H HA 0.070 4.626 4.556 -0.000 0.000 0.273 61 H C 1.342 176.538 175.328 -0.220 0.000 0.983 61 H CA 0.679 56.470 56.048 -0.428 0.000 1.238 61 H CB 0.042 29.606 29.762 -0.330 0.000 1.412 61 H HN 0.470 nan 8.280 nan 0.000 0.562 62 N N 1.145 119.827 118.700 -0.030 0.000 2.398 62 N HA -0.068 4.672 4.740 -0.000 0.000 0.188 62 N C -0.071 175.430 175.510 -0.014 0.000 1.122 62 N CA -0.029 53.011 53.050 -0.017 0.000 0.866 62 N CB 0.368 38.846 38.487 -0.014 0.000 0.970 62 N HN 0.219 nan 8.380 nan 0.000 0.462 63 D N 0.292 120.680 120.400 -0.021 0.000 2.348 63 D HA 0.050 4.690 4.640 -0.000 0.000 0.253 63 D C 1.153 177.475 176.300 0.036 0.000 1.161 63 D CA -0.158 53.845 54.000 0.006 0.000 0.876 63 D CB 1.028 41.836 40.800 0.014 0.000 1.160 63 D HN 0.046 nan 8.370 nan 0.000 0.459 64 S N 1.386 117.100 115.700 0.024 0.000 2.474 64 S HA -0.111 4.359 4.470 -0.000 0.000 0.235 64 S C 1.271 175.889 174.600 0.030 0.000 0.997 64 S CA 0.258 58.474 58.200 0.027 0.000 0.949 64 S CB 0.062 63.269 63.200 0.012 0.000 0.766 64 S HN 0.269 nan 8.310 nan 0.000 0.517 65 S N 0.955 116.671 115.700 0.026 0.000 2.602 65 S HA 0.294 4.764 4.470 -0.000 0.000 0.246 65 S C -0.389 174.210 174.600 -0.001 0.000 1.009 65 S CA -0.670 57.531 58.200 0.002 0.000 1.052 65 S CB -0.466 62.727 63.200 -0.012 0.000 0.778 65 S HN 0.610 nan 8.310 nan 0.000 0.455 66 Y N 4.318 124.555 120.300 -0.104 0.000 2.436 66 Y HA 0.404 4.954 4.550 -0.000 0.000 0.336 66 Y C 0.119 175.891 175.900 -0.214 0.000 1.049 66 Y CA -0.597 57.403 58.100 -0.166 0.000 1.294 66 Y CB -0.060 38.293 38.460 -0.179 0.000 1.179 66 Y HN 0.449 nan 8.280 nan 0.000 0.520 67 N N 1.280 119.432 118.700 -0.913 0.000 2.934 67 N HA 0.283 5.023 4.740 -0.000 0.000 0.253 67 N C -1.802 173.135 175.510 -0.954 0.000 1.466 67 N CA -0.991 51.567 53.050 -0.820 0.000 0.858 67 N CB 0.883 39.155 38.487 -0.358 0.000 1.459 67 N HN 0.500 nan 8.380 nan 0.000 0.532 68 H N -1.491 117.359 119.070 -0.367 0.000 2.507 68 H HA 0.327 4.883 4.556 -0.000 0.000 0.281 68 H C -0.677 174.513 175.328 -0.230 0.000 1.160 68 H CA -0.582 55.304 56.048 -0.270 0.000 0.981 68 H CB 0.288 29.919 29.762 -0.219 0.000 1.665 68 H HN 0.318 nan 8.280 nan 0.000 0.554 69 E N 0.533 120.641 120.200 -0.154 0.000 2.374 69 E HA 0.024 4.374 4.350 -0.000 0.000 0.260 69 E C -0.156 176.400 176.600 -0.073 0.000 1.101 69 E CA -0.351 55.957 56.400 -0.153 0.000 0.907 69 E CB 0.758 30.397 29.700 -0.101 0.000 1.014 69 E HN 0.322 nan 8.360 nan 0.000 0.427 70 Y N 0.494 120.786 120.300 -0.013 0.000 2.683 70 Y HA -0.046 4.504 4.550 -0.000 0.000 0.340 70 Y C 1.057 176.950 175.900 -0.012 0.000 1.245 70 Y CA 0.464 58.560 58.100 -0.007 0.000 1.485 70 Y CB 0.075 38.533 38.460 -0.004 0.000 1.328 70 Y HN 0.238 nan 8.280 nan 0.000 0.603 71 L N 1.283 122.616 121.223 0.183 0.000 2.440 71 L HA 0.578 4.918 4.340 -0.000 0.000 0.262 71 L C 1.092 177.998 176.870 0.061 0.000 1.072 71 L CA -0.916 53.975 54.840 0.085 0.000 0.798 71 L CB 0.674 42.769 42.059 0.059 0.000 1.307 71 L HN 0.784 nan 8.230 nan 0.000 0.475 72 G N -0.386 108.431 108.800 0.029 0.000 2.634 72 G HA2 0.238 4.198 3.960 -0.000 0.000 0.255 72 G HA3 0.238 4.198 3.960 -0.000 0.000 0.255 72 G C 0.876 175.776 174.900 0.000 0.000 1.205 72 G CA -0.430 44.675 45.100 0.009 0.000 0.884 72 G HN 0.623 nan 8.290 nan 0.000 0.549 73 I N 0.071 120.633 120.570 -0.014 0.000 2.264 73 I HA -0.184 3.986 4.170 -0.000 0.000 0.248 73 I C 2.816 178.936 176.117 0.004 0.000 1.111 73 I CA 1.848 63.140 61.300 -0.014 0.000 1.382 73 I CB -0.197 37.792 38.000 -0.018 0.000 1.060 73 I HN 0.609 nan 8.210 nan 0.000 0.418 74 T N -1.576 112.982 114.554 0.007 0.000 3.169 74 T HA 0.448 4.797 4.350 -0.000 0.000 0.250 74 T C 0.890 175.600 174.700 0.016 0.000 1.111 74 T CA 0.197 62.305 62.100 0.012 0.000 1.010 74 T CB -0.196 68.677 68.868 0.008 0.000 0.984 74 T HN 0.590 nan 8.240 nan 0.000 0.537 75 G N 1.195 110.004 108.800 0.016 0.000 2.698 75 G HA2 -0.034 3.925 3.960 -0.000 0.000 0.225 75 G HA3 -0.034 3.925 3.960 -0.000 0.000 0.225 75 G C -0.805 174.100 174.900 0.008 0.000 1.345 75 G CA -0.554 44.557 45.100 0.018 0.000 0.871 75 G HN 0.701 nan 8.290 nan 0.000 0.540 76 L N 1.635 122.858 121.223 -0.001 0.000 2.433 76 L HA 0.536 4.875 4.340 -0.000 0.000 0.275 76 L C -0.720 176.140 176.870 -0.018 0.000 1.128 76 L CA -1.170 53.661 54.840 -0.015 0.000 0.875 76 L CB 1.159 43.198 42.059 -0.033 0.000 1.171 76 L HN 0.302 nan 8.230 nan 0.000 0.463 77 P HA -0.149 nan 4.420 nan 0.000 0.216 77 P C 1.643 178.931 177.300 -0.020 0.000 1.150 77 P CA 1.180 64.272 63.100 -0.013 0.000 0.837 77 P CB 0.313 32.005 31.700 -0.012 0.000 0.786 78 S N -1.061 114.618 115.700 -0.034 0.000 2.368 78 S HA -0.153 4.316 4.470 -0.000 0.000 0.225 78 S C 1.731 176.295 174.600 -0.061 0.000 1.030 78 S CA 1.003 59.175 58.200 -0.048 0.000 0.999 78 S CB -0.940 62.222 63.200 -0.062 0.000 0.844 78 S HN -0.041 nan 8.310 nan 0.000 0.459 79 L N 1.711 122.891 121.223 -0.072 0.000 1.988 79 L HA -0.022 4.318 4.340 -0.000 0.000 0.207 79 L C 2.748 179.600 176.870 -0.031 0.000 1.071 79 L CA 2.769 57.551 54.840 -0.096 0.000 0.744 79 L CB -1.520 40.475 42.059 -0.107 0.000 0.893 79 L HN 0.558 nan 8.230 nan 0.000 0.433 80 T N -2.626 111.930 114.554 0.002 0.000 2.684 80 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 80 T C 2.052 176.785 174.700 0.056 0.000 1.036 80 T CA 1.955 64.081 62.100 0.043 0.000 1.148 80 T CB -1.281 67.608 68.868 0.035 0.000 0.863 80 T HN 0.583 nan 8.240 nan 0.000 0.436 81 S N 2.900 118.617 115.700 0.029 0.000 2.348 81 S HA -0.178 4.291 4.470 -0.000 0.000 0.221 81 S C 2.104 176.735 174.600 0.051 0.000 1.033 81 S CA 1.292 59.513 58.200 0.034 0.000 1.010 81 S CB -0.863 62.343 63.200 0.011 0.000 0.891 81 S HN 0.526 nan 8.310 nan 0.000 0.442 82 N N 2.575 121.293 118.700 0.031 0.000 2.270 82 N HA 0.136 4.876 4.740 -0.000 0.000 0.181 82 N C 1.965 177.532 175.510 0.094 0.000 1.016 82 N CA 1.282 54.356 53.050 0.041 0.000 0.870 82 N CB -0.882 37.598 38.487 -0.011 0.000 0.979 82 N HN 0.627 nan 8.380 nan 0.000 0.431 83 A N 1.164 124.051 122.820 0.112 0.000 1.902 83 A HA 0.046 4.366 4.320 -0.000 0.000 0.217 83 A C 2.346 180.051 177.584 0.201 0.000 1.181 83 A CA 1.787 53.961 52.037 0.229 0.000 0.623 83 A CB -0.770 18.399 19.000 0.281 0.000 0.818 83 A HN 0.292 nan 8.150 nan 0.000 0.443 84 A N -0.660 122.279 122.820 0.198 0.000 2.019 84 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 84 A C 1.986 179.752 177.584 0.303 0.000 1.164 84 A CA 2.050 54.274 52.037 0.311 0.000 0.644 84 A CB -0.294 18.905 19.000 0.330 0.000 0.805 84 A HN 0.358 nan 8.150 nan 0.000 0.449 85 K N 0.332 120.847 120.400 0.191 0.000 2.097 85 K HA -0.043 4.277 4.320 -0.000 0.000 0.205 85 K C 1.721 178.400 176.600 0.131 0.000 1.050 85 K CA 1.434 57.813 56.287 0.153 0.000 0.938 85 K CB -0.671 31.896 32.500 0.111 0.000 0.718 85 K HN 0.792 nan 8.250 nan 0.000 0.442 86 I N -2.528 118.124 120.570 0.136 0.000 2.761 86 I HA -0.081 4.089 4.170 -0.000 0.000 0.261 86 I C 1.381 177.504 176.117 0.011 0.000 1.198 86 I CA 0.899 62.270 61.300 0.118 0.000 1.482 86 I CB -0.054 38.085 38.000 0.232 0.000 1.100 86 I HN -0.127 nan 8.210 nan 0.000 0.445 87 I N 0.964 121.491 120.570 -0.072 0.000 2.364 87 I HA -0.054 4.115 4.170 -0.000 0.000 0.241 87 I C 2.395 178.304 176.117 -0.346 0.000 1.082 87 I CA 1.549 62.668 61.300 -0.303 0.000 1.401 87 I CB -1.105 36.548 38.000 -0.578 0.000 1.126 87 I HN 0.179 nan 8.210 nan 0.000 0.429 88 F N 1.336 121.261 119.950 -0.042 0.000 2.367 88 F HA 0.293 4.820 4.527 -0.000 0.000 0.298 88 F C 1.455 177.228 175.800 -0.046 0.000 1.094 88 F CA 0.770 58.734 58.000 -0.059 0.000 1.409 88 F CB -0.761 38.212 39.000 -0.044 0.000 1.064 88 F HN 0.245 nan 8.300 nan 0.000 0.528 89 G N -0.386 108.496 108.800 0.136 0.000 2.650 89 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.686 89 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.686 89 G C 0.604 175.556 174.900 0.087 0.000 1.205 89 G CA -0.301 44.848 45.100 0.083 0.000 0.781 89 G HN 0.262 nan 8.290 nan 0.000 0.648 90 T N -2.186 112.405 114.554 0.063 0.000 2.821 90 T HA -0.023 4.327 4.350 -0.000 0.000 0.267 90 T C 1.476 176.198 174.700 0.036 0.000 1.046 90 T CA 2.070 64.201 62.100 0.051 0.000 1.139 90 T CB 0.010 68.904 68.868 0.045 0.000 0.871 90 T HN 0.519 nan 8.240 nan 0.000 0.454 91 Q N 1.823 121.642 119.800 0.032 0.000 2.526 91 Q HA 0.469 4.809 4.340 -0.000 0.000 0.353 91 Q C -0.219 175.793 176.000 0.019 0.000 0.977 91 Q CA -0.160 55.656 55.803 0.021 0.000 1.027 91 Q CB 0.481 29.230 28.738 0.018 0.000 1.272 91 Q HN 0.457 nan 8.270 nan 0.000 0.420 92 S N -0.175 115.539 115.700 0.024 0.000 2.513 92 S HA 0.123 4.593 4.470 -0.000 0.000 0.276 92 S C 0.504 175.093 174.600 -0.018 0.000 1.254 92 S CA -0.624 57.586 58.200 0.017 0.000 1.053 92 S CB 0.769 64.000 63.200 0.050 0.000 0.958 92 S HN 0.270 nan 8.310 nan 0.000 0.491 93 D N 4.226 124.612 120.400 -0.024 0.000 2.117 93 D HA -0.022 4.618 4.640 -0.000 0.000 0.198 93 D C 2.153 178.411 176.300 -0.070 0.000 0.982 93 D CA 1.606 55.584 54.000 -0.038 0.000 0.828 93 D CB -0.499 40.284 40.800 -0.029 0.000 0.967 93 D HN 0.675 nan 8.370 nan 0.000 0.464 94 A N 0.690 123.448 122.820 -0.104 0.000 1.883 94 A HA -0.156 4.163 4.320 -0.000 0.000 0.217 94 A C 2.400 179.858 177.584 -0.209 0.000 1.186 94 A CA 1.062 52.990 52.037 -0.181 0.000 0.624 94 A CB -0.812 18.015 19.000 -0.288 0.000 0.822 94 A HN 0.215 nan 8.150 nan 0.000 0.444 95 L N -1.069 120.034 121.223 -0.199 0.000 2.027 95 L HA -0.229 4.111 4.340 -0.000 0.000 0.206 95 L C 2.957 179.771 176.870 -0.092 0.000 1.074 95 L CA 1.844 56.590 54.840 -0.157 0.000 0.745 95 L CB -0.567 41.437 42.059 -0.092 0.000 0.898 95 L HN 0.620 nan 8.230 nan 0.000 0.433 96 Q N 0.499 120.261 119.800 -0.064 0.000 2.135 96 Q HA -0.242 4.097 4.340 -0.000 0.000 0.204 96 Q C 1.648 177.619 176.000 -0.048 0.000 0.981 96 Q CA 1.705 57.482 55.803 -0.044 0.000 0.856 96 Q CB 0.069 28.789 28.738 -0.030 0.000 0.902 96 Q HN 0.540 nan 8.270 nan 0.000 0.425 97 E N 0.100 120.263 120.200 -0.061 0.000 2.502 97 E HA -0.065 4.285 4.350 -0.000 0.000 0.194 97 E C -0.355 176.206 176.600 -0.065 0.000 1.062 97 E CA 0.356 56.722 56.400 -0.057 0.000 0.867 97 E CB 0.205 29.870 29.700 -0.057 0.000 0.888 97 E HN 0.349 nan 8.360 nan 0.000 0.510 98 D N 0.355 120.707 120.400 -0.080 0.000 2.746 98 D HA -0.189 4.451 4.640 -0.000 0.000 0.236 98 D C 0.113 176.355 176.300 -0.097 0.000 1.129 98 D CA 0.524 54.474 54.000 -0.083 0.000 0.691 98 D CB -0.728 40.038 40.800 -0.057 0.000 1.077 98 D HN 0.151 nan 8.370 nan 0.000 0.432 99 R N -0.836 119.586 120.500 -0.130 0.000 2.432 99 R HA 0.262 4.602 4.340 -0.000 0.000 0.260 99 R C -0.084 176.100 176.300 -0.193 0.000 0.935 99 R CA -0.127 55.891 56.100 -0.138 0.000 1.080 99 R CB 1.136 31.360 30.300 -0.128 0.000 1.155 99 R HN 0.039 nan 8.270 nan 0.000 0.531 100 V N 2.248 122.023 119.914 -0.233 0.000 2.370 100 V HA 0.317 4.437 4.120 -0.000 0.000 0.283 100 V C 0.052 176.044 176.094 -0.170 0.000 1.023 100 V CA -0.587 61.540 62.300 -0.289 0.000 0.857 100 V CB 1.821 33.351 31.823 -0.489 0.000 0.985 100 V HN 0.160 nan 8.190 nan 0.000 0.443 101 I N 4.181 124.665 120.570 -0.144 0.000 2.297 101 I HA 0.324 4.494 4.170 -0.000 0.000 0.291 101 I C 0.158 176.243 176.117 -0.053 0.000 1.033 101 I CA 0.252 61.493 61.300 -0.097 0.000 1.253 101 I CB 1.204 39.132 38.000 -0.120 0.000 1.396 101 I HN 0.537 nan 8.210 nan 0.000 0.476 102 S N 6.186 121.876 115.700 -0.016 0.000 2.456 102 S HA 0.608 5.077 4.470 -0.000 0.000 0.316 102 S C -0.269 174.344 174.600 0.022 0.000 1.089 102 S CA -0.690 57.528 58.200 0.031 0.000 1.101 102 S CB 1.785 65.024 63.200 0.065 0.000 0.995 102 S HN 0.459 nan 8.310 nan 0.000 0.468 103 V N 1.641 121.573 119.914 0.029 0.000 2.735 103 V HA 0.599 4.719 4.120 -0.000 0.000 0.310 103 V C -0.562 175.560 176.094 0.046 0.000 1.061 103 V CA -1.064 61.253 62.300 0.027 0.000 0.913 103 V CB 1.714 33.545 31.823 0.014 0.000 1.005 103 V HN 0.850 nan 8.190 nan 0.000 0.428 104 Q N 2.483 122.309 119.800 0.044 0.000 2.304 104 Q HA 0.599 4.939 4.340 -0.000 0.000 0.260 104 Q C 0.048 176.083 176.000 0.059 0.000 0.965 104 Q CA 0.024 55.859 55.803 0.054 0.000 0.898 104 Q CB 1.258 30.019 28.738 0.039 0.000 1.196 104 Q HN 1.195 nan 8.270 nan 0.000 0.402 105 S N 2.695 118.439 115.700 0.074 0.000 2.709 105 S HA 0.488 4.957 4.470 -0.000 0.000 0.302 105 S C -0.460 174.189 174.600 0.081 0.000 1.127 105 S CA -0.955 57.291 58.200 0.077 0.000 0.905 105 S CB 0.760 64.010 63.200 0.083 0.000 1.151 105 S HN 0.622 nan 8.310 nan 0.000 0.510 106 L N 2.468 123.740 121.223 0.081 0.000 2.384 106 L HA 0.390 4.730 4.340 -0.000 0.000 0.258 106 L C 0.689 177.610 176.870 0.084 0.000 1.266 106 L CA 0.522 55.409 54.840 0.078 0.000 1.162 106 L CB -1.106 40.992 42.059 0.065 0.000 1.375 106 L HN 0.942 nan 8.230 nan 0.000 0.420 107 S N 1.179 116.934 115.700 0.091 0.000 3.307 107 S HA -0.239 4.231 4.470 -0.000 0.000 0.634 107 S C 1.494 176.132 174.600 0.063 0.000 2.711 107 S CA 0.735 58.986 58.200 0.085 0.000 2.940 107 S CB -0.956 62.295 63.200 0.085 0.000 0.331 107 S HN 0.804 nan 8.310 nan 0.000 1.766 108 G N -0.304 108.507 108.800 0.018 0.000 2.432 108 G HA2 -0.075 3.884 3.960 -0.000 0.000 0.219 108 G HA3 -0.075 3.884 3.960 -0.000 0.000 0.219 108 G C 1.292 176.233 174.900 0.069 0.000 1.135 108 G CA 1.678 46.775 45.100 -0.005 0.000 0.767 108 G HN 0.768 nan 8.290 nan 0.000 0.550 109 T N 0.785 115.408 114.554 0.115 0.000 2.857 109 T HA 0.019 4.369 4.350 -0.000 0.000 0.266 109 T C 2.513 177.291 174.700 0.131 0.000 1.048 109 T CA 1.195 63.403 62.100 0.179 0.000 1.139 109 T CB -0.368 68.621 68.868 0.201 0.000 0.874 109 T HN 0.328 nan 8.240 nan 0.000 0.455 110 G N 1.171 110.038 108.800 0.111 0.000 2.422 110 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.218 110 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.218 110 G C 1.805 176.785 174.900 0.133 0.000 1.146 110 G CA 0.841 46.016 45.100 0.125 0.000 0.769 110 G HN 0.566 nan 8.290 nan 0.000 0.547 111 A N 0.453 123.338 122.820 0.109 0.000 1.930 111 A HA 0.161 4.481 4.320 -0.000 0.000 0.217 111 A C 2.368 180.017 177.584 0.109 0.000 1.175 111 A CA 1.056 53.154 52.037 0.102 0.000 0.627 111 A CB -0.324 18.735 19.000 0.098 0.000 0.815 111 A HN 0.350 nan 8.150 nan 0.000 0.443 112 L N -1.578 119.714 121.223 0.115 0.000 2.291 112 L HA -0.113 4.227 4.340 -0.000 0.000 0.214 112 L C 2.480 179.335 176.870 -0.025 0.000 1.120 112 L CA 1.346 56.231 54.840 0.076 0.000 0.799 112 L CB -0.423 41.700 42.059 0.107 0.000 0.925 112 L HN 0.655 nan 8.230 nan 0.000 0.446 113 H N 0.161 119.203 119.070 -0.047 0.000 2.448 113 H HA -0.010 4.546 4.556 -0.000 0.000 0.292 113 H C 2.110 177.434 175.328 -0.007 0.000 1.035 113 H CA 1.267 57.279 56.048 -0.060 0.000 1.349 113 H CB 0.133 29.873 29.762 -0.037 0.000 1.425 113 H HN 0.173 nan 8.280 nan 0.000 0.539 114 I N -0.354 120.138 120.570 -0.129 0.000 2.315 114 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 114 I C 2.223 178.280 176.117 -0.100 0.000 1.117 114 I CA 1.183 62.404 61.300 -0.131 0.000 1.404 114 I CB -0.248 37.745 38.000 -0.012 0.000 1.071 114 I HN 0.231 nan 8.210 nan 0.000 0.419 115 S N 0.927 116.585 115.700 -0.069 0.000 2.355 115 S HA -0.127 4.343 4.470 -0.000 0.000 0.222 115 S C 2.292 176.786 174.600 -0.177 0.000 1.031 115 S CA 1.312 59.405 58.200 -0.178 0.000 0.993 115 S CB -0.354 62.852 63.200 0.010 0.000 0.859 115 S HN 0.533 nan 8.310 nan 0.000 0.453 116 A N 1.641 124.487 122.820 0.042 0.000 1.902 116 A HA -0.113 4.206 4.320 -0.000 0.000 0.217 116 A C 2.021 179.666 177.584 0.103 0.000 1.181 116 A CA 1.938 54.107 52.037 0.220 0.000 0.623 116 A CB -0.488 18.510 19.000 -0.004 0.000 0.818 116 A HN 0.358 nan 8.150 nan 0.000 0.443 117 K N -0.949 119.380 120.400 -0.119 0.000 2.097 117 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 117 K C 1.543 178.133 176.600 -0.017 0.000 1.050 117 K CA 1.355 57.566 56.287 -0.126 0.000 0.938 117 K CB -0.593 31.720 32.500 -0.311 0.000 0.718 117 K HN 0.370 nan 8.250 nan 0.000 0.442 118 F N -0.110 119.758 119.950 -0.137 0.000 2.113 118 F HA -0.090 4.437 4.527 -0.000 0.000 0.297 118 F C 1.458 177.304 175.800 0.076 0.000 1.103 118 F CA 1.361 59.340 58.000 -0.035 0.000 1.248 118 F CB -0.242 38.724 39.000 -0.057 0.000 0.999 118 F HN -0.029 nan 8.300 nan 0.000 0.475 119 F N 0.729 120.857 119.950 0.297 0.000 2.134 119 F HA -0.168 4.358 4.527 -0.000 0.000 0.299 119 F C 2.963 178.796 175.800 0.054 0.000 1.097 119 F CA 1.331 59.467 58.000 0.227 0.000 1.264 119 F CB -1.686 37.446 39.000 0.219 0.000 1.001 119 F HN 0.088 nan 8.300 nan 0.000 0.479 120 S N -0.665 115.149 115.700 0.190 0.000 2.474 120 S HA -0.121 4.349 4.470 -0.000 0.000 0.235 120 S C 1.673 176.202 174.600 -0.118 0.000 0.997 120 S CA 0.849 59.077 58.200 0.046 0.000 0.949 120 S CB -0.419 62.805 63.200 0.040 0.000 0.766 120 S HN 0.429 nan 8.310 nan 0.000 0.517 121 K N -0.716 119.505 120.400 -0.299 0.000 2.276 121 K HA 0.292 4.612 4.320 -0.000 0.000 0.198 121 K C 0.815 176.921 176.600 -0.824 0.000 1.052 121 K CA 0.547 56.467 56.287 -0.611 0.000 0.984 121 K CB 0.042 32.000 32.500 -0.903 0.000 0.836 121 K HN 0.397 nan 8.250 nan 0.000 0.490 122 F N -0.750 118.908 119.950 -0.487 0.000 2.592 122 F HA 0.289 4.816 4.527 -0.000 0.000 0.280 122 F C 0.574 175.780 175.800 -0.990 0.000 1.083 122 F CA -0.204 57.263 58.000 -0.888 0.000 1.365 122 F CB 0.364 38.514 39.000 -1.417 0.000 1.100 122 F HN -0.220 nan 8.300 nan 0.000 0.633 130 D N 0.308 120.754 120.400 0.078 0.000 2.249 130 D HA -0.030 4.609 4.640 -0.000 0.000 0.205 130 D C 0.273 176.581 176.300 0.015 0.000 0.962 130 D CA 0.462 54.489 54.000 0.045 0.000 0.860 130 D CB 0.210 41.048 40.800 0.062 0.000 0.955 130 D HN 0.097 nan 8.370 nan 0.000 0.505 131 K N 1.451 121.862 120.400 0.017 0.000 2.484 131 K HA 0.148 4.468 4.320 -0.000 0.000 0.280 131 K C 0.508 177.021 176.600 -0.145 0.000 1.013 131 K CA -0.012 56.234 56.287 -0.067 0.000 1.029 131 K CB 1.215 33.635 32.500 -0.134 0.000 0.902 131 K HN 0.241 nan 8.250 nan 0.000 0.481 132 L N 2.379 123.513 121.223 -0.149 0.000 2.397 132 L HA 0.154 4.494 4.340 -0.000 0.000 0.271 132 L C 0.163 176.825 176.870 -0.347 0.000 1.148 132 L CA -0.753 53.941 54.840 -0.244 0.000 0.825 132 L CB 0.857 42.770 42.059 -0.244 0.000 1.117 132 L HN 0.186 nan 8.230 nan 0.000 0.456 133 V N 3.333 122.964 119.914 -0.471 0.000 2.311 133 V HA 0.224 4.344 4.120 -0.000 0.000 0.275 133 V C -0.563 175.171 176.094 -0.600 0.000 1.022 133 V CA -0.559 61.383 62.300 -0.596 0.000 0.830 133 V CB 0.439 31.762 31.823 -0.833 0.000 1.012 133 V HN 0.364 nan 8.190 nan 0.000 0.452 134 Y N 5.336 125.246 120.300 -0.650 0.000 2.336 134 Y HA 0.573 5.123 4.550 -0.000 0.000 0.335 134 Y C 0.316 176.004 175.900 -0.353 0.000 1.046 134 Y CA -0.191 57.573 58.100 -0.560 0.000 1.198 134 Y CB 0.935 38.780 38.460 -1.025 0.000 1.182 134 Y HN 0.446 nan 8.280 nan 0.000 0.502 135 L N 1.543 122.617 121.223 -0.249 0.000 2.303 135 L HA 0.529 4.869 4.340 -0.000 0.000 0.266 135 L C 0.018 176.399 176.870 -0.816 0.000 1.011 135 L CA -1.135 53.493 54.840 -0.354 0.000 0.818 135 L CB 1.819 43.727 42.059 -0.253 0.000 1.326 135 L HN 0.454 nan 8.230 nan 0.000 0.435 136 S N 0.700 115.895 115.700 -0.842 0.000 2.564 136 S HA 0.106 4.575 4.470 -0.000 0.000 0.278 136 S C -0.084 174.251 174.600 -0.442 0.000 1.333 136 S CA -0.352 57.245 58.200 -1.006 0.000 1.048 136 S CB 0.649 63.550 63.200 -0.498 0.000 0.900 136 S HN 0.353 nan 8.310 nan 0.000 0.505 137 K N 3.929 124.150 120.400 -0.298 0.000 2.379 137 K HA 0.122 4.442 4.320 -0.000 0.000 0.284 137 K C -2.391 174.196 176.600 -0.022 0.000 1.044 137 K CA -0.927 55.309 56.287 -0.084 0.000 0.974 137 K CB 0.201 32.706 32.500 0.009 0.000 0.962 137 K HN 0.333 nan 8.250 nan 0.000 0.474 138 P HA -0.172 nan 4.420 nan 0.000 0.015 138 P C -0.914 176.349 177.300 -0.063 0.000 0.708 138 P CA 0.673 63.740 63.100 -0.055 0.000 1.035 138 P CB -0.617 30.979 31.700 -0.172 0.000 1.908 139 T N 1.090 115.629 114.554 -0.026 0.000 2.922 139 T HA 0.503 4.853 4.350 -0.000 0.000 0.281 139 T C -0.606 174.203 174.700 0.182 0.000 1.005 139 T CA -0.726 61.410 62.100 0.061 0.000 0.982 139 T CB 0.584 69.572 68.868 0.200 0.000 1.158 139 T HN 0.210 nan 8.240 nan 0.000 0.566 140 W N 2.123 123.519 121.300 0.160 0.000 2.314 140 W HA 0.325 4.985 4.660 -0.000 0.000 0.339 140 W C 1.146 177.666 176.519 0.000 0.000 1.293 140 W CA -0.305 57.039 57.345 -0.002 0.000 1.288 140 W CB -0.344 28.978 29.460 -0.231 0.000 1.186 140 W HN 0.757 nan 8.180 nan 0.000 0.566 141 A N 4.142 126.831 122.820 -0.218 0.000 2.070 141 A HA -0.260 4.060 4.320 -0.000 0.000 0.220 141 A C 1.753 179.010 177.584 -0.545 0.000 1.159 141 A CA 1.993 53.848 52.037 -0.303 0.000 0.656 141 A CB -0.438 18.475 19.000 -0.145 0.000 0.800 141 A HN 0.711 nan 8.150 nan 0.000 0.453 142 N N -1.585 116.377 118.700 -1.230 0.000 2.254 142 N HA 0.053 4.793 4.740 -0.000 0.000 0.190 142 N C 1.179 176.238 175.510 -0.752 0.000 1.107 142 N CA 0.344 52.742 53.050 -1.088 0.000 0.869 142 N CB -0.435 37.155 38.487 -1.494 0.000 0.983 142 N HN 0.682 nan 8.380 nan 0.000 0.487 143 H N -0.429 118.319 119.070 -0.536 0.000 2.319 143 H HA -0.128 4.428 4.556 -0.000 0.000 0.297 143 H C 2.021 177.400 175.328 0.085 0.000 1.097 143 H CA 2.005 58.026 56.048 -0.046 0.000 1.285 143 H CB 0.099 29.966 29.762 0.176 0.000 1.368 143 H HN 0.202 nan 8.280 nan 0.000 0.495 144 M N 0.117 119.802 119.600 0.141 0.000 2.086 144 M HA -0.182 4.298 4.480 -0.000 0.000 0.261 144 M C 2.483 178.825 176.300 0.069 0.000 1.067 144 M CA 1.714 57.079 55.300 0.108 0.000 1.116 144 M CB -0.013 32.595 32.600 0.013 0.000 1.348 144 M HN 0.345 nan 8.290 nan 0.000 0.407 145 A N 0.531 123.329 122.820 -0.037 0.000 1.902 145 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 145 A C 1.973 179.519 177.584 -0.063 0.000 1.181 145 A CA 1.706 53.704 52.037 -0.065 0.000 0.623 145 A CB -1.060 17.864 19.000 -0.127 0.000 0.818 145 A HN 0.632 nan 8.150 nan 0.000 0.443 146 I N -1.770 118.727 120.570 -0.121 0.000 2.208 146 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 146 I C 2.203 178.200 176.117 -0.201 0.000 1.097 146 I CA 1.552 62.732 61.300 -0.199 0.000 1.363 146 I CB -0.389 37.411 38.000 -0.333 0.000 1.051 146 I HN 0.320 nan 8.210 nan 0.000 0.413 147 F N 0.683 120.668 119.950 0.059 0.000 2.270 147 F HA -0.053 4.474 4.527 -0.000 0.000 0.295 147 F C 2.447 178.263 175.800 0.025 0.000 1.087 147 F CA 0.899 58.933 58.000 0.056 0.000 1.365 147 F CB -0.431 38.584 39.000 0.026 0.000 1.056 147 F HN 0.004 nan 8.300 nan 0.000 0.506 148 E N -0.224 120.074 120.200 0.163 0.000 2.427 148 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 148 E C 1.300 177.927 176.600 0.045 0.000 1.028 148 E CA 0.491 56.938 56.400 0.078 0.000 0.864 148 E CB -0.332 29.390 29.700 0.037 0.000 0.813 148 E HN 0.337 nan 8.360 nan 0.000 0.514 149 N N 0.670 119.392 118.700 0.038 0.000 2.512 149 N HA -0.108 4.632 4.740 -0.000 0.000 0.183 149 N C 1.127 176.666 175.510 0.048 0.000 1.073 149 N CA 0.713 53.776 53.050 0.021 0.000 0.911 149 N CB 0.352 38.839 38.487 0.000 0.000 0.964 149 N HN -0.022 nan 8.380 nan 0.000 0.447 150 Q N -1.046 118.799 119.800 0.074 0.000 2.179 150 Q HA 0.302 4.642 4.340 -0.000 0.000 0.213 150 Q C 0.854 176.891 176.000 0.062 0.000 0.833 150 Q CA 0.355 56.204 55.803 0.076 0.000 0.990 150 Q CB 0.528 29.325 28.738 0.098 0.000 1.132 150 Q HN 0.344 nan 8.270 nan 0.000 0.493 151 G N 1.112 109.943 108.800 0.051 0.000 2.184 151 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.264 151 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.264 151 G C 0.148 175.070 174.900 0.036 0.000 0.975 151 G CA 0.154 45.273 45.100 0.033 0.000 0.642 151 G HN 0.320 nan 8.290 nan 0.000 0.536 152 L N -0.084 121.180 121.223 0.068 0.000 2.417 152 L HA 0.459 4.799 4.340 -0.000 0.000 0.268 152 L C 0.749 177.614 176.870 -0.007 0.000 1.158 152 L CA -0.369 54.499 54.840 0.046 0.000 0.819 152 L CB 0.722 42.845 42.059 0.106 0.000 1.112 152 L HN 0.010 nan 8.230 nan 0.000 0.458 153 K N 1.165 121.526 120.400 -0.064 0.000 2.227 153 K HA 0.297 4.617 4.320 -0.000 0.000 0.280 153 K C -0.184 176.296 176.600 -0.199 0.000 1.041 153 K CA -0.340 55.882 56.287 -0.109 0.000 0.905 153 K CB 1.229 33.664 32.500 -0.108 0.000 1.068 153 K HN 0.618 nan 8.250 nan 0.000 0.470 154 T N -0.373 114.056 114.554 -0.208 0.000 2.859 154 T HA 0.798 5.148 4.350 -0.000 0.000 0.281 154 T C -0.215 174.257 174.700 -0.380 0.000 1.005 154 T CA -0.945 60.967 62.100 -0.312 0.000 1.025 154 T CB 1.753 70.488 68.868 -0.221 0.000 0.977 154 T HN 0.483 nan 8.240 nan 0.000 0.458 155 A N 1.762 124.219 122.820 -0.606 0.000 2.389 155 A HA 0.948 5.268 4.320 -0.000 0.000 0.293 155 A C 0.186 177.483 177.584 -0.477 0.000 1.186 155 A CA -0.855 50.783 52.037 -0.665 0.000 0.828 155 A CB 1.709 19.934 19.000 -1.291 0.000 1.369 155 A HN 1.077 nan 8.150 nan 0.000 0.446 159 P HA 0.129 nan 4.420 nan 0.000 0.266 159 P C -0.765 176.645 177.300 0.183 0.000 1.195 159 P CA 0.781 63.980 63.100 0.165 0.000 0.768 159 P CB 0.689 32.481 31.700 0.153 0.000 0.838 160 Y N 1.749 122.040 120.300 -0.015 0.000 3.260 160 Y HA 0.255 4.805 4.550 -0.000 0.000 0.202 160 Y C -0.543 175.378 175.900 0.034 0.000 0.962 160 Y CA 0.045 58.110 58.100 -0.059 0.000 1.582 160 Y CB 0.065 38.420 38.460 -0.175 0.000 1.478 160 Y HN 0.355 nan 8.280 nan 0.000 0.384 161 W N 3.631 124.920 121.300 -0.018 0.000 2.322 161 W HA 0.634 5.294 4.660 -0.000 0.000 0.307 161 W C -1.176 175.330 176.519 -0.022 0.000 1.220 161 W CA -0.283 57.032 57.345 -0.051 0.000 1.210 161 W CB 1.172 30.651 29.460 0.032 0.000 1.223 161 W HN 0.220 nan 8.180 nan 0.000 0.511 162 A N 5.350 127.839 122.820 -0.552 0.000 2.280 162 A HA 0.118 4.438 4.320 -0.000 0.000 0.320 162 A C 0.735 177.847 177.584 -0.787 0.000 1.366 162 A CA -0.476 51.280 52.037 -0.468 0.000 0.938 162 A CB 0.470 19.261 19.000 -0.347 0.000 1.157 162 A HN 0.811 nan 8.150 nan 0.000 0.536 163 N N 2.178 120.619 118.700 -0.432 0.000 2.223 163 N HA -0.185 4.555 4.740 -0.000 0.000 0.185 163 N C 1.405 176.777 175.510 -0.230 0.000 1.016 163 N CA 2.012 54.932 53.050 -0.216 0.000 0.863 163 N CB 0.101 38.673 38.487 0.142 0.000 0.983 163 N HN 0.692 nan 8.380 nan 0.000 0.429 164 E N -0.501 119.577 120.200 -0.203 0.000 2.021 164 E HA -0.160 4.190 4.350 -0.000 0.000 0.200 164 E C 1.659 178.136 176.600 -0.205 0.000 1.015 164 E CA 2.086 58.387 56.400 -0.165 0.000 0.824 164 E CB -1.053 28.567 29.700 -0.134 0.000 0.762 164 E HN 0.685 nan 8.360 nan 0.000 0.454 165 T N -2.070 112.327 114.554 -0.261 0.000 3.086 165 T HA 0.269 4.619 4.350 -0.000 0.000 0.250 165 T C 0.843 175.338 174.700 -0.341 0.000 1.074 165 T CA 0.369 62.318 62.100 -0.252 0.000 0.988 165 T CB 0.196 68.941 68.868 -0.206 0.000 0.988 165 T HN 0.056 nan 8.240 nan 0.000 0.530 166 K N 1.114 121.191 120.400 -0.539 0.000 3.349 166 K HA -0.204 4.116 4.320 -0.000 0.000 0.310 166 K C 0.347 176.488 176.600 -0.765 0.000 1.267 166 K CA 0.868 56.694 56.287 -0.768 0.000 0.920 166 K CB -2.028 30.276 32.500 -0.327 0.000 1.240 166 K HN 0.795 nan 8.250 nan 0.000 0.453 167 S N -1.022 114.312 115.700 -0.610 0.000 2.745 167 S HA 0.548 5.018 4.470 -0.000 0.000 0.292 167 S C 0.065 174.411 174.600 -0.423 0.000 1.127 167 S CA -1.016 56.949 58.200 -0.391 0.000 1.007 167 S CB 1.521 64.571 63.200 -0.250 0.000 1.165 167 S HN 0.285 nan 8.310 nan 0.000 0.544 168 L N 1.502 122.545 121.223 -0.301 0.000 2.260 168 L HA 0.367 4.706 4.340 -0.000 0.000 0.289 168 L C -0.677 176.032 176.870 -0.268 0.000 1.057 168 L CA -0.447 54.174 54.840 -0.365 0.000 0.811 168 L CB 0.677 42.485 42.059 -0.418 0.000 1.184 168 L HN 0.772 nan 8.230 nan 0.000 0.429 169 D N 4.802 125.064 120.400 -0.230 0.000 2.441 169 D HA -0.046 4.594 4.640 -0.000 0.000 0.243 169 D C 1.052 177.332 176.300 -0.034 0.000 1.257 169 D CA 0.097 54.028 54.000 -0.115 0.000 1.027 169 D CB 0.621 41.380 40.800 -0.068 0.000 1.084 169 D HN 0.502 nan 8.370 nan 0.000 0.514 170 L N 4.101 125.293 121.223 -0.051 0.000 2.141 170 L HA -0.089 4.251 4.340 -0.000 0.000 0.209 170 L C 1.180 178.056 176.870 0.009 0.000 1.094 170 L CA 1.286 56.115 54.840 -0.019 0.000 0.763 170 L CB -0.272 41.740 42.059 -0.079 0.000 0.908 170 L HN 0.420 nan 8.230 nan 0.000 0.437 171 N N -0.084 118.615 118.700 -0.003 0.000 2.354 171 N HA -0.086 4.654 4.740 -0.000 0.000 0.179 171 N C 1.700 177.238 175.510 0.047 0.000 1.021 171 N CA 1.141 54.193 53.050 0.004 0.000 0.887 171 N CB 0.025 38.505 38.487 -0.012 0.000 0.974 171 N HN 0.416 nan 8.380 nan 0.000 0.437 172 G N 0.457 109.302 108.800 0.075 0.000 2.430 172 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.216 172 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.216 172 G C 1.202 176.233 174.900 0.219 0.000 1.146 172 G CA -0.058 45.112 45.100 0.117 0.000 0.793 172 G HN 0.147 nan 8.290 nan 0.000 0.537 173 F N 1.264 121.237 119.950 0.039 0.000 2.074 173 F HA 0.101 4.627 4.527 -0.000 0.000 0.293 173 F C 2.335 178.090 175.800 -0.076 0.000 1.116 173 F CA 0.387 58.405 58.000 0.030 0.000 1.212 173 F CB -0.697 38.290 39.000 -0.021 0.000 0.998 173 F HN -0.000 nan 8.300 nan 0.000 0.471 174 L N 0.737 121.993 121.223 0.055 0.000 2.187 174 L HA -0.220 4.120 4.340 -0.000 0.000 0.213 174 L C 2.117 178.967 176.870 -0.033 0.000 1.100 174 L CA 1.697 56.471 54.840 -0.110 0.000 0.765 174 L CB -1.681 40.299 42.059 -0.132 0.000 0.904 174 L HN 0.223 nan 8.230 nan 0.000 0.437 175 N N -0.194 118.531 118.700 0.042 0.000 2.171 175 N HA -0.116 4.624 4.740 -0.000 0.000 0.184 175 N C 1.847 177.408 175.510 0.084 0.000 1.021 175 N CA 1.318 54.398 53.050 0.050 0.000 0.854 175 N CB -0.068 38.457 38.487 0.063 0.000 0.994 175 N HN 0.258 nan 8.380 nan 0.000 0.426 176 A N 0.434 123.345 122.820 0.153 0.000 1.972 176 A HA -0.047 4.273 4.320 -0.000 0.000 0.219 176 A C 2.179 179.850 177.584 0.145 0.000 1.169 176 A CA 1.042 53.208 52.037 0.214 0.000 0.635 176 A CB -0.743 18.480 19.000 0.372 0.000 0.810 176 A HN 0.429 nan 8.150 nan 0.000 0.446 177 I N -0.966 119.600 120.570 -0.008 0.000 2.761 177 I HA -0.220 3.950 4.170 -0.000 0.000 0.261 177 I C 2.574 178.697 176.117 0.010 0.000 1.198 177 I CA 0.932 62.111 61.300 -0.201 0.000 1.482 177 I CB -0.267 37.459 38.000 -0.457 0.000 1.100 177 I HN 0.442 nan 8.210 nan 0.000 0.445 178 Q N 0.876 120.678 119.800 0.004 0.000 2.134 178 Q HA -0.023 4.317 4.340 -0.000 0.000 0.195 178 Q C 1.244 177.281 176.000 0.062 0.000 0.958 178 Q CA 0.753 56.561 55.803 0.008 0.000 0.840 178 Q CB 0.102 28.832 28.738 -0.012 0.000 0.918 178 Q HN 0.369 nan 8.270 nan 0.000 0.467 179 K N 0.705 121.155 120.400 0.082 0.000 2.790 179 K HA 0.268 4.587 4.320 -0.000 0.000 0.229 179 K C -0.552 176.132 176.600 0.141 0.000 1.040 179 K CA -0.309 56.038 56.287 0.101 0.000 1.211 179 K CB 0.448 33.008 32.500 0.099 0.000 1.002 179 K HN 0.050 nan 8.250 nan 0.000 0.479 180 A N 1.691 124.607 122.820 0.160 0.000 2.355 180 A HA 0.517 4.837 4.320 -0.000 0.000 0.324 180 A C -2.683 175.042 177.584 0.234 0.000 1.117 180 A CA -2.024 50.108 52.037 0.159 0.000 0.785 180 A CB 0.816 19.774 19.000 -0.069 0.000 1.254 180 A HN -0.042 nan 8.150 nan 0.000 0.453 181 P HA 0.075 nan 4.420 nan 0.000 0.264 181 P C -0.396 177.075 177.300 0.285 0.000 1.193 181 P CA 0.264 63.474 63.100 0.184 0.000 0.763 181 P CB 0.340 32.118 31.700 0.131 0.000 0.810 182 E N 2.017 122.347 120.200 0.217 0.000 2.480 182 E HA 0.184 4.534 4.350 -0.000 0.000 0.258 182 E C 1.154 177.876 176.600 0.204 0.000 0.984 182 E CA 0.928 57.443 56.400 0.191 0.000 0.930 182 E CB -0.143 29.590 29.700 0.055 0.000 0.936 182 E HN 0.801 nan 8.360 nan 0.000 0.466 183 G N 2.807 111.797 108.800 0.317 0.000 2.141 183 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.231 183 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.231 183 G C 0.209 175.176 174.900 0.112 0.000 0.984 183 G CA 0.050 45.254 45.100 0.172 0.000 0.660 183 G HN 0.453 nan 8.290 nan 0.000 0.525 184 S N -0.170 115.599 115.700 0.115 0.000 2.592 184 S HA 0.599 5.069 4.470 -0.000 0.000 0.271 184 S C 0.690 175.215 174.600 -0.126 0.000 1.326 184 S CA -0.198 57.931 58.200 -0.119 0.000 1.024 184 S CB 1.090 64.134 63.200 -0.260 0.000 0.921 184 S HN 0.387 nan 8.310 nan 0.000 0.527 185 I N 2.723 123.155 120.570 -0.230 0.000 2.312 185 I HA 0.257 4.427 4.170 -0.000 0.000 0.291 185 I C -0.888 175.077 176.117 -0.253 0.000 1.031 185 I CA -0.006 61.141 61.300 -0.256 0.000 1.293 185 I CB 0.184 37.842 38.000 -0.570 0.000 1.403 185 I HN 0.419 nan 8.210 nan 0.000 0.484 186 F N 5.908 125.788 119.950 -0.116 0.000 2.388 186 F HA 0.355 4.881 4.527 -0.000 0.000 0.358 186 F C 0.093 175.890 175.800 -0.005 0.000 1.122 186 F CA -0.662 57.322 58.000 -0.027 0.000 1.056 186 F CB 1.450 40.410 39.000 -0.066 0.000 1.155 186 F HN 0.060 nan 8.300 nan 0.000 0.461 187 V N 6.347 126.335 119.914 0.124 0.000 2.389 187 V HA 0.269 4.389 4.120 -0.000 0.000 0.264 187 V C -0.031 176.211 176.094 0.247 0.000 1.049 187 V CA -0.397 61.952 62.300 0.083 0.000 0.932 187 V CB 0.472 32.231 31.823 -0.106 0.000 1.011 187 V HN 0.477 nan 8.190 nan 0.000 0.475 188 L N 4.929 126.276 121.223 0.207 0.000 2.346 188 L HA 0.556 4.896 4.340 -0.000 0.000 0.274 188 L C 0.122 177.252 176.870 0.433 0.000 1.007 188 L CA -0.653 54.429 54.840 0.403 0.000 0.818 188 L CB 1.415 43.670 42.059 0.327 0.000 1.284 188 L HN 0.535 nan 8.230 nan 0.000 0.424 189 H N 1.795 121.137 119.070 0.454 0.000 2.782 189 H HA 0.110 4.665 4.556 -0.000 0.000 0.285 189 H C 0.526 176.206 175.328 0.586 0.000 1.093 189 H CA -0.365 55.943 56.048 0.433 0.000 1.410 189 H CB 1.327 31.293 29.762 0.341 0.000 1.439 189 H HN 0.768 nan 8.280 nan 0.000 0.469 190 S N 2.630 118.657 115.700 0.545 0.000 2.380 190 S HA -0.151 4.319 4.470 -0.000 0.000 0.229 190 S C 1.182 176.019 174.600 0.395 0.000 1.043 190 S CA 1.389 59.828 58.200 0.398 0.000 1.038 190 S CB -0.141 63.169 63.200 0.182 0.000 0.872 190 S HN 0.859 nan 8.310 nan 0.000 0.456 191 C N -2.862 116.707 119.300 0.447 0.000 3.253 191 C HA 0.760 5.220 4.460 -0.000 0.000 0.342 191 C C -0.233 175.017 174.990 0.433 0.000 1.306 191 C CA -1.081 58.201 59.018 0.440 0.000 1.207 191 C CB 0.838 28.756 27.740 0.296 0.000 1.479 191 C HN 1.258 nan 8.230 nan 0.000 0.469 192 A N 1.376 124.417 122.820 0.368 0.000 2.303 192 A HA -0.105 4.215 4.320 -0.000 0.000 0.286 192 A C 0.246 178.019 177.584 0.314 0.000 1.429 192 A CA 1.232 53.426 52.037 0.262 0.000 0.738 192 A CB -2.170 16.904 19.000 0.124 0.000 1.149 192 A HN 2.114 nan 8.150 nan 0.000 0.364 193 H N 1.343 120.559 119.070 0.243 0.000 3.187 193 H HA 0.058 4.614 4.556 -0.000 0.000 0.286 193 H C 0.514 175.884 175.328 0.069 0.000 0.944 193 H CA 1.226 57.340 56.048 0.111 0.000 1.429 193 H CB 0.371 30.127 29.762 -0.009 0.000 1.483 193 H HN 0.707 nan 8.280 nan 0.000 0.555 194 N N 6.433 125.119 118.700 -0.023 0.000 2.444 194 N HA 0.085 4.825 4.740 -0.000 0.000 0.271 194 N C -2.090 173.191 175.510 -0.382 0.000 1.069 194 N CA -2.085 50.953 53.050 -0.020 0.000 0.965 194 N CB 1.639 40.239 38.487 0.188 0.000 1.092 194 N HN 0.354 nan 8.380 nan 0.000 0.476 195 P HA 0.046 nan 4.420 nan 0.000 0.220 195 P C 1.191 178.215 177.300 -0.460 0.000 1.154 195 P CA 0.891 63.732 63.100 -0.433 0.000 0.837 195 P CB 0.094 31.449 31.700 -0.575 0.000 0.815 196 T N -3.196 111.061 114.554 -0.495 0.000 2.708 196 T HA 0.027 4.377 4.350 -0.000 0.000 0.266 196 T C 1.738 176.473 174.700 0.057 0.000 1.037 196 T CA 1.447 63.289 62.100 -0.431 0.000 1.146 196 T CB -1.720 66.992 68.868 -0.259 0.000 0.865 196 T HN 0.231 nan 8.240 nan 0.000 0.435 197 G N 0.894 109.811 108.800 0.196 0.000 2.147 197 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.244 197 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.244 197 G C -0.246 174.806 174.900 0.254 0.000 1.005 197 G CA 0.223 45.462 45.100 0.233 0.000 0.713 197 G HN 0.845 nan 8.290 nan 0.000 0.515 198 L N 1.461 122.853 121.223 0.282 0.000 2.342 198 L HA 0.637 4.977 4.340 -0.000 0.000 0.276 198 L C -0.787 176.241 176.870 0.263 0.000 0.997 198 L CA -0.853 54.137 54.840 0.250 0.000 0.838 198 L CB 1.205 43.419 42.059 0.259 0.000 1.224 198 L HN 0.101 nan 8.230 nan 0.000 0.416 199 D N 5.359 125.916 120.400 0.260 0.000 2.272 199 D HA 0.483 5.123 4.640 -0.000 0.000 0.247 199 D C -2.425 173.958 176.300 0.138 0.000 0.990 199 D CA -1.265 52.923 54.000 0.312 0.000 0.931 199 D CB 1.361 42.424 40.800 0.438 0.000 1.195 199 D HN 0.283 nan 8.370 nan 0.000 0.477 200 P HA 0.109 nan 4.420 nan 0.000 0.274 200 P C 0.146 177.430 177.300 -0.028 0.000 1.231 200 P CA -0.271 62.677 63.100 -0.253 0.000 0.790 200 P CB 0.433 31.643 31.700 -0.816 0.000 0.951 201 T N -1.641 112.929 114.554 0.028 0.000 2.726 201 T HA 0.094 4.443 4.350 -0.000 0.000 0.294 201 T C 1.309 176.192 174.700 0.306 0.000 1.013 201 T CA -0.198 61.992 62.100 0.151 0.000 0.996 201 T CB -0.084 68.828 68.868 0.074 0.000 1.016 201 T HN 0.172 nan 8.240 nan 0.000 0.529 202 S N -0.214 115.643 115.700 0.262 0.000 2.383 202 S HA -0.147 4.322 4.470 -0.000 0.000 0.229 202 S C 1.906 176.715 174.600 0.348 0.000 1.030 202 S CA 1.534 59.913 58.200 0.298 0.000 1.002 202 S CB -0.567 62.553 63.200 -0.132 0.000 0.829 202 S HN 0.884 nan 8.310 nan 0.000 0.467 203 E N 1.075 121.383 120.200 0.178 0.000 2.072 203 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 203 E C 2.083 178.751 176.600 0.113 0.000 0.985 203 E CA 0.965 57.441 56.400 0.127 0.000 0.801 203 E CB -0.103 29.632 29.700 0.059 0.000 0.750 203 E HN 0.574 nan 8.360 nan 0.000 0.452 204 Q N -0.668 119.174 119.800 0.069 0.000 2.167 204 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 204 Q C 1.804 177.786 176.000 -0.030 0.000 0.970 204 Q CA 1.396 57.175 55.803 -0.040 0.000 0.855 204 Q CB -0.198 28.458 28.738 -0.136 0.000 0.911 204 Q HN 0.468 nan 8.270 nan 0.000 0.438 205 W N 0.090 121.441 121.300 0.085 0.000 2.374 205 W HA -0.167 4.493 4.660 -0.000 0.000 0.288 205 W C 2.077 178.610 176.519 0.023 0.000 1.218 205 W CA 0.496 57.891 57.345 0.084 0.000 1.245 205 W CB 0.056 29.629 29.460 0.189 0.000 1.126 205 W HN -0.067 nan 8.180 nan 0.000 0.545 206 V N 0.129 120.213 119.914 0.283 0.000 2.295 206 V HA -0.339 3.781 4.120 -0.000 0.000 0.246 206 V C 2.056 178.184 176.094 0.057 0.000 1.049 206 V CA 1.971 64.362 62.300 0.153 0.000 1.024 206 V CB -1.035 30.870 31.823 0.136 0.000 0.648 206 V HN 0.244 nan 8.190 nan 0.000 0.447 207 Q N -0.431 119.374 119.800 0.008 0.000 2.050 207 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 207 Q C 2.307 178.221 176.000 -0.143 0.000 0.980 207 Q CA 1.813 57.573 55.803 -0.072 0.000 0.840 207 Q CB -0.264 28.414 28.738 -0.100 0.000 0.898 207 Q HN 0.565 nan 8.270 nan 0.000 0.424 208 I N 0.157 120.612 120.570 -0.192 0.000 2.208 208 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 208 I C 2.109 178.118 176.117 -0.180 0.000 1.097 208 I CA 0.985 62.076 61.300 -0.348 0.000 1.363 208 I CB -0.174 37.555 38.000 -0.452 0.000 1.051 208 I HN 0.060 nan 8.210 nan 0.000 0.413 209 V N 0.107 120.023 119.914 0.004 0.000 2.591 209 V HA -0.199 3.921 4.120 -0.000 0.000 0.249 209 V C 1.870 177.947 176.094 -0.029 0.000 1.053 209 V CA 1.539 63.860 62.300 0.036 0.000 1.068 209 V CB -0.583 31.308 31.823 0.114 0.000 0.689 209 V HN 0.357 nan 8.190 nan 0.000 0.462 210 D N 0.644 121.018 120.400 -0.045 0.000 2.219 210 D HA -0.045 4.595 4.640 -0.000 0.000 0.205 210 D C 2.181 178.420 176.300 -0.101 0.000 0.970 210 D CA 1.432 55.398 54.000 -0.058 0.000 0.851 210 D CB -0.007 40.765 40.800 -0.046 0.000 0.943 210 D HN 0.443 nan 8.370 nan 0.000 0.488 211 A N 0.525 123.256 122.820 -0.148 0.000 1.929 211 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 211 A C 2.294 179.742 177.584 -0.226 0.000 1.176 211 A CA 0.495 52.416 52.037 -0.195 0.000 0.628 211 A CB -0.463 18.385 19.000 -0.253 0.000 0.816 211 A HN 0.156 nan 8.150 nan 0.000 0.444 212 I N -0.297 120.146 120.570 -0.212 0.000 2.394 212 I HA -0.225 3.945 4.170 -0.000 0.000 0.251 212 I C 2.820 178.855 176.117 -0.137 0.000 1.136 212 I CA 0.956 62.150 61.300 -0.177 0.000 1.425 212 I CB -0.210 37.721 38.000 -0.115 0.000 1.079 212 I HN 0.366 nan 8.210 nan 0.000 0.425 213 A N 0.524 123.284 122.820 -0.100 0.000 2.014 213 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 213 A C 2.406 179.928 177.584 -0.103 0.000 1.163 213 A CA 1.631 53.625 52.037 -0.072 0.000 0.652 213 A CB -0.501 18.475 19.000 -0.040 0.000 0.808 213 A HN 0.500 nan 8.150 nan 0.000 0.449 214 S N -1.173 114.445 115.700 -0.136 0.000 2.496 214 S HA 0.078 4.547 4.470 -0.000 0.000 0.224 214 S C 1.288 175.774 174.600 -0.190 0.000 0.996 214 S CA 0.608 58.727 58.200 -0.135 0.000 0.927 214 S CB 0.064 63.193 63.200 -0.119 0.000 0.774 214 S HN 0.373 nan 8.310 nan 0.000 0.524 215 K N 1.260 121.467 120.400 -0.322 0.000 2.387 215 K HA 0.267 4.586 4.320 -0.000 0.000 0.203 215 K C -0.254 176.059 176.600 -0.477 0.000 1.030 215 K CA -0.190 55.794 56.287 -0.504 0.000 1.099 215 K CB -0.065 31.854 32.500 -0.969 0.000 0.863 215 K HN 0.279 nan 8.250 nan 0.000 0.529 216 N N 2.123 120.672 118.700 -0.251 0.000 2.727 216 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 216 N C -0.689 174.831 175.510 0.017 0.000 1.048 216 N CA 0.861 53.857 53.050 -0.090 0.000 0.714 216 N CB -1.583 36.878 38.487 -0.045 0.000 0.959 216 N HN 0.540 nan 8.380 nan 0.000 0.544 217 H N -0.294 118.779 119.070 0.004 0.000 2.505 217 H HA 0.451 5.006 4.556 -0.000 0.000 0.351 217 H C 0.892 176.261 175.328 0.069 0.000 1.151 217 H CA -0.638 55.438 56.048 0.046 0.000 1.339 217 H CB 1.092 30.886 29.762 0.053 0.000 1.483 217 H HN 0.071 nan 8.280 nan 0.000 0.558 218 I N 2.004 122.707 120.570 0.222 0.000 2.315 218 I HA 0.266 4.436 4.170 -0.000 0.000 0.291 218 I C 0.144 176.377 176.117 0.194 0.000 1.006 218 I CA -0.505 60.914 61.300 0.199 0.000 1.265 218 I CB 1.095 39.193 38.000 0.162 0.000 1.387 218 I HN 0.539 nan 8.210 nan 0.000 0.475 219 A N 7.911 130.851 122.820 0.200 0.000 2.301 219 A HA 0.645 4.965 4.320 -0.000 0.000 0.298 219 A C -0.647 177.014 177.584 0.128 0.000 1.185 219 A CA -0.401 51.679 52.037 0.071 0.000 0.830 219 A CB 0.680 19.659 19.000 -0.036 0.000 1.112 219 A HN 0.784 nan 8.150 nan 0.000 0.508 220 L N 3.276 124.511 121.223 0.020 0.000 2.342 220 L HA 0.572 4.912 4.340 -0.000 0.000 0.276 220 L C -1.628 175.262 176.870 0.034 0.000 0.997 220 L CA -0.609 54.341 54.840 0.183 0.000 0.838 220 L CB 0.679 42.883 42.059 0.241 0.000 1.224 220 L HN 0.687 nan 8.230 nan 0.000 0.416 221 F N 3.084 123.173 119.950 0.231 0.000 2.375 221 F HA 0.187 4.714 4.527 -0.000 0.000 0.362 221 F C 0.624 176.498 175.800 0.124 0.000 1.129 221 F CA -0.474 57.622 58.000 0.161 0.000 1.154 221 F CB 0.550 39.591 39.000 0.068 0.000 1.205 221 F HN 0.422 nan 8.300 nan 0.000 0.513 222 D N 3.316 123.865 120.400 0.249 0.000 2.359 222 D HA 0.042 4.682 4.640 -0.000 0.000 0.250 222 D C -0.342 176.012 176.300 0.090 0.000 1.264 222 D CA 0.068 54.156 54.000 0.148 0.000 0.911 222 D CB 0.497 41.363 40.800 0.110 0.000 1.056 222 D HN 0.351 nan 8.370 nan 0.000 0.499 223 T N 3.491 118.069 114.554 0.040 0.000 2.910 223 T HA 0.526 4.875 4.350 -0.000 0.000 0.323 223 T C 0.800 175.410 174.700 -0.151 0.000 1.091 223 T CA -0.526 61.558 62.100 -0.026 0.000 0.960 223 T CB 1.339 70.163 68.868 -0.074 0.000 1.024 223 T HN 0.383 nan 8.240 nan 0.000 0.509 224 A N 2.362 125.053 122.820 -0.215 0.000 2.358 224 A HA 0.353 4.673 4.320 -0.000 0.000 0.223 224 A C 0.262 177.478 177.584 -0.613 0.000 1.218 224 A CA -0.066 51.673 52.037 -0.496 0.000 0.942 224 A CB 0.250 18.793 19.000 -0.762 0.000 1.005 224 A HN 0.716 nan 8.150 nan 0.000 0.514 225 Y N 0.188 120.516 120.300 0.046 0.000 2.696 225 Y HA 0.310 4.860 4.550 -0.000 0.000 0.255 225 Y C 0.538 176.537 175.900 0.164 0.000 1.103 225 Y CA -0.858 57.340 58.100 0.164 0.000 1.126 225 Y CB 0.055 38.609 38.460 0.158 0.000 1.197 225 Y HN 0.365 nan 8.280 nan 0.000 0.574 226 Q N 1.132 121.012 119.800 0.135 0.000 2.244 226 Q HA 0.354 4.694 4.340 -0.000 0.000 0.276 226 Q C 1.001 176.989 176.000 -0.020 0.000 1.122 226 Q CA 1.376 57.202 55.803 0.038 0.000 0.920 226 Q CB 0.080 28.782 28.738 -0.060 0.000 1.186 226 Q HN 0.823 nan 8.270 nan 0.000 0.393 227 G N 3.381 112.148 108.800 -0.055 0.000 2.380 227 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.197 227 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.197 227 G C 0.150 174.882 174.900 -0.280 0.000 1.001 227 G CA -0.111 44.837 45.100 -0.254 0.000 0.668 227 G HN 0.624 nan 8.290 nan 0.000 0.483 228 F N 1.630 121.588 119.950 0.013 0.000 2.746 228 F HA 0.574 5.100 4.527 -0.000 0.000 0.297 228 F C 2.529 178.336 175.800 0.012 0.000 1.113 228 F CA 1.233 59.242 58.000 0.015 0.000 1.367 228 F CB 0.353 39.381 39.000 0.047 0.000 1.111 228 F HN 0.324 nan 8.300 nan 0.000 0.590 229 A N -0.187 122.748 122.820 0.191 0.000 1.855 229 A HA -0.087 4.233 4.320 -0.000 0.000 0.213 229 A C 2.131 179.775 177.584 0.100 0.000 1.195 229 A CA 2.149 54.280 52.037 0.155 0.000 0.610 229 A CB -0.972 18.134 19.000 0.177 0.000 0.837 229 A HN 0.310 nan 8.150 nan 0.000 0.444 230 T N -6.301 108.282 114.554 0.049 0.000 2.975 230 T HA 0.450 4.800 4.350 -0.000 0.000 0.261 230 T C 1.295 175.971 174.700 -0.040 0.000 0.984 230 T CA 1.078 63.186 62.100 0.015 0.000 0.911 230 T CB 0.632 69.504 68.868 0.007 0.000 1.127 230 T HN 1.785 nan 8.240 nan 0.000 0.514 231 G N 1.176 109.923 108.800 -0.088 0.000 2.175 231 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.244 231 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.244 231 G C -0.292 174.477 174.900 -0.219 0.000 0.982 231 G CA 0.093 45.090 45.100 -0.172 0.000 0.641 231 G HN 0.834 nan 8.290 nan 0.000 0.527 232 D N -0.535 119.758 120.400 -0.179 0.000 2.375 232 D HA 0.628 5.268 4.640 -0.000 0.000 0.247 232 D C 1.670 177.842 176.300 -0.215 0.000 1.061 232 D CA -0.806 53.066 54.000 -0.212 0.000 0.834 232 D CB 0.988 41.704 40.800 -0.140 0.000 1.247 232 D HN -0.042 nan 8.370 nan 0.000 0.489 233 L N 2.382 123.427 121.223 -0.298 0.000 2.093 233 L HA -0.067 4.272 4.340 -0.000 0.000 0.208 233 L C 1.348 178.135 176.870 -0.138 0.000 1.085 233 L CA 0.937 55.633 54.840 -0.240 0.000 0.755 233 L CB -0.186 41.696 42.059 -0.295 0.000 0.904 233 L HN 0.594 nan 8.230 nan 0.000 0.435 234 D N -0.111 120.217 120.400 -0.119 0.000 2.149 234 D HA -0.150 4.490 4.640 -0.000 0.000 0.201 234 D C 2.089 178.368 176.300 -0.036 0.000 0.972 234 D CA 0.954 54.916 54.000 -0.064 0.000 0.835 234 D CB 0.109 40.881 40.800 -0.047 0.000 0.966 234 D HN 0.267 nan 8.370 nan 0.000 0.476 235 K N 0.520 120.892 120.400 -0.046 0.000 2.097 235 K HA -0.099 4.220 4.320 -0.000 0.000 0.205 235 K C 0.968 177.578 176.600 0.016 0.000 1.050 235 K CA 0.838 57.114 56.287 -0.018 0.000 0.938 235 K CB 0.219 32.699 32.500 -0.034 0.000 0.718 235 K HN -0.043 nan 8.250 nan 0.000 0.442 236 D N -0.361 120.032 120.400 -0.011 0.000 2.363 236 D HA -0.023 4.617 4.640 -0.000 0.000 0.226 236 D C 0.570 176.850 176.300 -0.035 0.000 1.020 236 D CA 0.313 54.319 54.000 0.011 0.000 0.892 236 D CB 0.508 41.313 40.800 0.009 0.000 0.900 236 D HN 0.163 nan 8.370 nan 0.000 0.531 237 A N -0.649 122.131 122.820 -0.068 0.000 2.538 237 A HA 0.072 4.392 4.320 -0.000 0.000 0.269 237 A C 1.298 178.767 177.584 -0.191 0.000 1.231 237 A CA -0.463 51.478 52.037 -0.160 0.000 0.948 237 A CB -0.249 18.657 19.000 -0.158 0.000 1.110 237 A HN 0.155 nan 8.150 nan 0.000 0.529 238 Y N 0.906 121.066 120.300 -0.233 0.000 2.181 238 Y HA -0.144 4.405 4.550 -0.000 0.000 0.288 238 Y C 2.366 178.025 175.900 -0.400 0.000 1.146 238 Y CA 1.636 59.591 58.100 -0.243 0.000 1.164 238 Y CB -0.369 37.996 38.460 -0.157 0.000 0.982 238 Y HN 0.344 nan 8.280 nan 0.000 0.515 239 A N -0.602 121.763 122.820 -0.757 0.000 1.902 239 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 239 A C 2.326 179.274 177.584 -1.059 0.000 1.181 239 A CA 2.189 53.518 52.037 -1.180 0.000 0.623 239 A CB -1.312 16.661 19.000 -1.712 0.000 0.818 239 A HN 0.325 nan 8.150 nan 0.000 0.443 240 V N 0.234 119.476 119.914 -1.120 0.000 2.307 240 V HA -0.153 3.966 4.120 -0.000 0.000 0.245 240 V C 1.244 176.894 176.094 -0.739 0.000 1.045 240 V CA 1.271 62.734 62.300 -1.395 0.000 1.024 240 V CB -0.845 30.406 31.823 -0.955 0.000 0.651 240 V HN 0.462 nan 8.190 nan 0.000 0.449 241 R N 0.714 120.914 120.500 -0.500 0.000 2.404 241 R HA 0.235 4.574 4.340 -0.000 0.000 0.315 241 R C 0.667 176.801 176.300 -0.277 0.000 1.032 241 R CA 0.528 56.462 56.100 -0.277 0.000 0.992 241 R CB 0.058 30.244 30.300 -0.190 0.000 0.959 241 R HN 0.583 nan 8.270 nan 0.000 0.428 242 E N 0.893 121.089 120.200 -0.006 0.000 3.638 242 E HA -0.181 4.169 4.350 -0.000 0.000 0.177 242 E C 0.586 177.187 176.600 0.001 0.000 0.613 242 E CA 0.398 56.793 56.400 -0.008 0.000 2.810 242 E CB -0.723 28.965 29.700 -0.020 0.000 1.400 242 E HN 0.437 nan 8.360 nan 0.000 0.732 243 K N 0.609 121.014 120.400 0.007 0.000 2.262 243 K HA 0.145 4.465 4.320 -0.000 0.000 0.200 243 K C 1.241 177.856 176.600 0.025 0.000 1.049 243 K CA 0.600 56.895 56.287 0.013 0.000 0.979 243 K CB 0.427 32.934 32.500 0.012 0.000 0.773 243 K HN 0.003 nan 8.250 nan 0.000 0.474 244 L N 0.951 122.203 121.223 0.049 0.000 2.628 244 L HA 0.114 4.454 4.340 -0.000 0.000 0.229 244 L C 1.981 178.880 176.870 0.048 0.000 1.137 244 L CA 0.803 55.679 54.840 0.061 0.000 0.909 244 L CB -0.463 41.662 42.059 0.111 0.000 1.137 244 L HN 0.083 nan 8.230 nan 0.000 0.470 245 S N -0.305 115.413 115.700 0.029 0.000 2.400 245 S HA -0.185 4.285 4.470 -0.000 0.000 0.232 245 S C 1.807 176.412 174.600 0.009 0.000 1.025 245 S CA 2.165 60.373 58.200 0.013 0.000 0.993 245 S CB 0.134 63.334 63.200 0.000 0.000 0.808 245 S HN 0.462 nan 8.310 nan 0.000 0.478 246 T N -0.234 114.326 114.554 0.010 0.000 3.084 246 T HA 0.380 4.730 4.350 -0.000 0.000 0.270 246 T C 0.896 175.602 174.700 0.010 0.000 1.008 246 T CA 0.319 62.423 62.100 0.006 0.000 0.900 246 T CB 0.177 69.046 68.868 0.001 0.000 1.084 246 T HN 0.182 nan 8.240 nan 0.000 0.538 247 V N 0.772 120.697 119.914 0.018 0.000 2.721 247 V HA 0.426 4.546 4.120 -0.000 0.000 0.236 247 V C 0.866 176.981 176.094 0.035 0.000 1.116 247 V CA 0.675 62.986 62.300 0.018 0.000 1.148 247 V CB 0.447 32.278 31.823 0.014 0.000 0.886 247 V HN 0.630 nan 8.190 nan 0.000 0.490 248 S N -1.222 114.513 115.700 0.059 0.000 2.615 248 S HA 0.599 5.068 4.470 -0.000 0.000 0.269 248 S C -3.366 171.303 174.600 0.116 0.000 1.161 248 S CA -1.301 56.953 58.200 0.089 0.000 0.817 248 S CB 1.662 64.929 63.200 0.112 0.000 1.131 248 S HN 0.079 nan 8.310 nan 0.000 0.467 249 P HA 0.372 nan 4.420 nan 0.000 0.271 249 P C -1.037 176.385 177.300 0.204 0.000 1.216 249 P CA -0.389 62.781 63.100 0.117 0.000 0.771 249 P CB 0.597 32.380 31.700 0.138 0.000 0.864 250 V N 4.983 124.959 119.914 0.104 0.000 2.439 250 V HA 0.335 4.455 4.120 -0.000 0.000 0.282 250 V C -0.145 176.024 176.094 0.124 0.000 1.039 250 V CA -0.156 62.293 62.300 0.248 0.000 0.913 250 V CB 0.197 32.185 31.823 0.276 0.000 0.983 250 V HN 0.358 nan 8.190 nan 0.000 0.460 251 F N 3.606 123.719 119.950 0.272 0.000 2.427 251 F HA 0.636 5.163 4.527 -0.000 0.000 0.346 251 F C 0.032 176.001 175.800 0.281 0.000 1.120 251 F CA -0.704 57.440 58.000 0.240 0.000 1.033 251 F CB 1.937 41.089 39.000 0.252 0.000 1.126 251 F HN 0.145 nan 8.300 nan 0.000 0.462 252 V N 2.944 123.063 119.914 0.342 0.000 2.443 252 V HA 0.271 4.390 4.120 -0.000 0.000 0.293 252 V C -0.864 175.336 176.094 0.176 0.000 1.021 252 V CA -0.816 61.632 62.300 0.246 0.000 0.848 252 V CB 1.574 33.434 31.823 0.062 0.000 0.998 252 V HN 0.854 nan 8.190 nan 0.000 0.424 253 C N 5.126 124.529 119.300 0.171 0.000 2.206 253 C HA 0.434 4.894 4.460 -0.000 0.000 0.324 253 C C 0.393 175.398 174.990 0.025 0.000 1.120 253 C CA -0.637 58.451 59.018 0.117 0.000 1.546 253 C CB -0.310 27.524 27.740 0.157 0.000 2.023 253 C HN 0.898 nan 8.230 nan 0.000 0.448 254 Q N 2.293 122.081 119.800 -0.021 0.000 2.256 254 Q HA 0.480 4.820 4.340 -0.000 0.000 0.254 254 Q C -0.260 175.644 176.000 -0.159 0.000 0.916 254 Q CA 0.202 55.925 55.803 -0.135 0.000 0.932 254 Q CB 1.106 29.750 28.738 -0.158 0.000 1.207 254 Q HN 0.740 nan 8.270 nan 0.000 0.426 255 S N 3.282 118.816 115.700 -0.276 0.000 2.513 255 S HA 0.513 4.983 4.470 -0.000 0.000 0.299 255 S C -0.757 173.620 174.600 -0.372 0.000 1.087 255 S CA -0.594 57.473 58.200 -0.222 0.000 1.012 255 S CB 0.631 63.708 63.200 -0.205 0.000 1.044 255 S HN 0.657 nan 8.310 nan 0.000 0.485 256 F N 2.630 122.555 119.950 -0.041 0.000 2.654 256 F HA 0.398 4.925 4.527 -0.000 0.000 0.303 256 F C 1.982 177.727 175.800 -0.091 0.000 1.099 256 F CA 0.096 58.079 58.000 -0.028 0.000 1.270 256 F CB -0.000 38.969 39.000 -0.051 0.000 1.024 256 F HN 0.758 nan 8.300 nan 0.000 0.548 257 A N 0.240 123.045 122.820 -0.026 0.000 1.940 257 A HA -0.197 4.122 4.320 -0.000 0.000 0.219 257 A C 2.079 179.350 177.584 -0.521 0.000 1.176 257 A CA 1.905 53.832 52.037 -0.183 0.000 0.631 257 A CB -0.194 18.780 19.000 -0.044 0.000 0.814 257 A HN 0.295 nan 8.150 nan 0.000 0.446 258 K N -0.277 119.996 120.400 -0.212 0.000 2.216 258 K HA -0.003 4.317 4.320 -0.000 0.000 0.207 258 K C 1.769 178.583 176.600 0.356 0.000 1.041 258 K CA 0.938 57.215 56.287 -0.016 0.000 0.966 258 K CB -0.274 32.284 32.500 0.097 0.000 0.955 258 K HN 0.572 nan 8.250 nan 0.000 0.468 259 N N 1.281 120.233 118.700 0.420 0.000 2.223 259 N HA -0.133 4.607 4.740 -0.000 0.000 0.185 259 N C 1.274 177.106 175.510 0.537 0.000 1.016 259 N CA 1.785 55.075 53.050 0.399 0.000 0.863 259 N CB -0.412 38.238 38.487 0.271 0.000 0.983 259 N HN 0.143 nan 8.380 nan 0.000 0.429 260 A N -1.165 121.935 122.820 0.466 0.000 2.348 260 A HA 0.578 4.898 4.320 -0.000 0.000 0.224 260 A C 1.552 179.197 177.584 0.102 0.000 1.227 260 A CA 0.301 52.538 52.037 0.333 0.000 0.885 260 A CB -0.554 18.516 19.000 0.117 0.000 0.933 260 A HN 0.602 nan 8.150 nan 0.000 0.506 261 G N -0.537 108.268 108.800 0.008 0.000 2.179 261 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.257 261 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.257 261 G C 0.811 175.601 174.900 -0.184 0.000 1.010 261 G CA 0.746 45.754 45.100 -0.152 0.000 0.736 261 G HN 0.254 nan 8.290 nan 0.000 0.513 262 M N -1.562 117.936 119.600 -0.171 0.000 2.394 262 M HA 0.081 4.561 4.480 -0.000 0.000 0.264 262 M C 2.115 178.446 176.300 0.052 0.000 1.073 262 M CA 1.085 56.362 55.300 -0.038 0.000 1.111 262 M CB -1.254 31.340 32.600 -0.009 0.000 1.401 262 M HN 0.450 nan 8.290 nan 0.000 0.448 263 Y N 0.222 120.604 120.300 0.137 0.000 2.187 263 Y HA -0.393 4.157 4.550 -0.000 0.000 0.373 263 Y C 2.182 178.161 175.900 0.131 0.000 0.855 263 Y CA 2.028 60.208 58.100 0.134 0.000 2.485 263 Y CB -2.216 36.326 38.460 0.137 0.000 0.807 263 Y HN 0.321 nan 8.280 nan 0.000 0.678 264 G N -0.507 108.491 108.800 0.331 0.000 2.625 264 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.214 264 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.214 264 G C 1.172 176.175 174.900 0.171 0.000 1.132 264 G CA 0.967 46.201 45.100 0.224 0.000 0.782 264 G HN 0.491 nan 8.290 nan 0.000 0.538 265 E N 0.523 120.821 120.200 0.163 0.000 2.427 265 E HA -0.006 4.344 4.350 -0.000 0.000 0.196 265 E C 0.675 177.344 176.600 0.114 0.000 1.028 265 E CA -0.015 56.469 56.400 0.139 0.000 0.864 265 E CB 0.019 29.797 29.700 0.130 0.000 0.813 265 E HN 0.203 nan 8.360 nan 0.000 0.514 266 R N -0.360 120.210 120.500 0.117 0.000 3.209 266 R HA -0.122 4.218 4.340 -0.000 0.000 0.252 266 R C -0.725 175.630 176.300 0.092 0.000 0.958 266 R CA 0.230 56.393 56.100 0.104 0.000 0.651 266 R CB -3.195 27.160 30.300 0.092 0.000 1.142 266 R HN -0.047 nan 8.270 nan 0.000 0.441 267 V N -0.245 119.727 119.914 0.096 0.000 2.350 267 V HA 0.874 4.994 4.120 -0.000 0.000 0.276 267 V C 1.191 177.410 176.094 0.209 0.000 1.028 267 V CA 0.202 62.563 62.300 0.102 0.000 0.860 267 V CB 1.903 33.740 31.823 0.024 0.000 0.990 267 V HN 0.637 nan 8.190 nan 0.000 0.453 268 G N 2.946 111.866 108.800 0.199 0.000 2.600 268 G HA2 0.817 4.777 3.960 -0.000 0.000 0.293 268 G HA3 0.817 4.777 3.960 -0.000 0.000 0.293 268 G C -1.455 173.555 174.900 0.184 0.000 1.408 268 G CA -0.148 45.091 45.100 0.233 0.000 0.782 268 G HN 1.243 nan 8.290 nan 0.000 0.482 269 A N 0.149 122.879 122.820 -0.150 0.000 2.579 269 A HA 0.597 4.917 4.320 -0.000 0.000 0.288 269 A C -0.380 177.123 177.584 -0.134 0.000 1.079 269 A CA -0.524 51.406 52.037 -0.178 0.000 0.889 269 A CB 0.058 18.996 19.000 -0.103 0.000 1.439 269 A HN 0.776 nan 8.150 nan 0.000 0.399 270 L N 1.611 122.748 121.223 -0.143 0.000 2.479 270 L HA 0.313 4.652 4.340 -0.000 0.000 0.270 270 L C 1.431 178.268 176.870 -0.056 0.000 1.236 270 L CA 0.092 54.876 54.840 -0.093 0.000 0.823 270 L CB 0.564 42.573 42.059 -0.083 0.000 1.098 270 L HN 0.805 nan 8.230 nan 0.000 0.500 271 T N -1.155 113.385 114.554 -0.024 0.000 2.882 271 T HA 0.226 4.576 4.350 -0.000 0.000 0.287 271 T C -0.077 174.613 174.700 -0.017 0.000 1.014 271 T CA -1.044 61.051 62.100 -0.010 0.000 1.049 271 T CB 0.639 69.513 68.868 0.010 0.000 1.001 271 T HN 0.358 nan 8.240 nan 0.000 0.525 272 K N 2.685 123.077 120.400 -0.014 0.000 2.294 272 K HA 0.135 4.454 4.320 -0.000 0.000 0.288 272 K C 0.139 176.733 176.600 -0.009 0.000 1.072 272 K CA -0.083 56.194 56.287 -0.016 0.000 0.960 272 K CB 0.131 32.623 32.500 -0.014 0.000 1.043 272 K HN 0.443 nan 8.250 nan 0.000 0.455 273 Q N 0.749 120.543 119.800 -0.010 0.000 2.423 273 Q HA 0.299 4.639 4.340 -0.000 0.000 0.278 273 Q C 0.308 176.303 176.000 -0.007 0.000 1.097 273 Q CA -0.469 55.331 55.803 -0.005 0.000 0.809 273 Q CB 1.971 30.709 28.738 -0.000 0.000 1.391 273 Q HN 0.593 nan 8.270 nan 0.000 0.428 274 A N 0.987 123.804 122.820 -0.004 0.000 2.016 274 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 274 A C 1.392 178.973 177.584 -0.005 0.000 1.162 274 A CA 1.232 53.266 52.037 -0.005 0.000 0.662 274 A CB 0.131 19.129 19.000 -0.003 0.000 0.812 274 A HN 0.502 nan 8.150 nan 0.000 0.450 275 Q N 0.145 119.943 119.800 -0.002 0.000 2.322 275 Q HA 0.170 4.510 4.340 -0.000 0.000 0.203 275 Q C 1.116 177.113 176.000 -0.004 0.000 0.923 275 Q CA 0.208 56.010 55.803 -0.001 0.000 0.949 275 Q CB -0.891 27.849 28.738 0.003 0.000 1.039 275 Q HN 0.765 nan 8.270 nan 0.000 0.496 276 N N -0.492 118.203 118.700 -0.009 0.000 2.443 276 N HA -0.186 4.554 4.740 -0.000 0.000 0.184 276 N C 1.432 176.932 175.510 -0.017 0.000 1.037 276 N CA 0.513 53.554 53.050 -0.015 0.000 0.896 276 N CB 0.162 38.636 38.487 -0.023 0.000 0.959 276 N HN 0.184 nan 8.380 nan 0.000 0.442 277 K N 0.430 120.821 120.400 -0.013 0.000 2.097 277 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 277 K C 1.925 178.519 176.600 -0.010 0.000 1.049 277 K CA 1.793 58.072 56.287 -0.013 0.000 0.933 277 K CB 0.012 32.506 32.500 -0.010 0.000 0.717 277 K HN 0.246 nan 8.250 nan 0.000 0.442 278 T N -1.388 113.162 114.554 -0.006 0.000 2.976 278 T HA 0.062 4.412 4.350 -0.000 0.000 0.257 278 T C 2.002 176.700 174.700 -0.003 0.000 1.051 278 T CA 0.528 62.626 62.100 -0.003 0.000 1.141 278 T CB -0.284 68.584 68.868 0.000 0.000 0.881 278 T HN 0.131 nan 8.240 nan 0.000 0.461 279 I N 1.464 122.032 120.570 -0.004 0.000 2.208 279 I HA -0.159 4.011 4.170 -0.000 0.000 0.245 279 I C 2.729 178.842 176.117 -0.008 0.000 1.097 279 I CA 1.481 62.780 61.300 -0.002 0.000 1.363 279 I CB -0.365 37.635 38.000 -0.000 0.000 1.051 279 I HN 0.209 nan 8.210 nan 0.000 0.413 280 K N 1.866 122.255 120.400 -0.017 0.000 1.987 280 K HA -0.170 4.149 4.320 -0.000 0.000 0.216 280 K C -0.645 175.944 176.600 -0.018 0.000 1.051 280 K CA 2.068 58.339 56.287 -0.027 0.000 0.942 280 K CB -1.469 31.010 32.500 -0.034 0.000 0.722 280 K HN 0.172 nan 8.250 nan 0.000 0.444 281 P HA -0.057 nan 4.420 nan 0.000 0.226 281 P C 0.633 177.938 177.300 0.009 0.000 1.153 281 P CA 1.451 64.549 63.100 -0.003 0.000 0.777 281 P CB 0.091 31.790 31.700 -0.002 0.000 0.794 282 A N 0.371 123.197 122.820 0.010 0.000 1.854 282 A HA -0.071 4.249 4.320 -0.000 0.000 0.214 282 A C 2.431 180.038 177.584 0.039 0.000 1.192 282 A CA 1.634 53.682 52.037 0.019 0.000 0.611 282 A CB -1.499 17.506 19.000 0.008 0.000 0.832 282 A HN 0.047 nan 8.150 nan 0.000 0.442 283 V N -0.135 119.801 119.914 0.037 0.000 2.358 283 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 283 V C 2.714 178.849 176.094 0.067 0.000 1.047 283 V CA 2.380 64.728 62.300 0.081 0.000 1.035 283 V CB -1.343 30.508 31.823 0.048 0.000 0.658 283 V HN 0.592 nan 8.190 nan 0.000 0.452 284 T N 0.766 115.330 114.554 0.017 0.000 2.699 284 T HA -0.225 4.125 4.350 -0.000 0.000 0.268 284 T C 2.123 176.845 174.700 0.038 0.000 1.036 284 T CA 2.068 64.172 62.100 0.007 0.000 1.147 284 T CB -0.401 68.463 68.868 -0.007 0.000 0.862 284 T HN 0.745 nan 8.240 nan 0.000 0.446 285 S N 1.439 117.168 115.700 0.050 0.000 2.399 285 S HA -0.148 4.322 4.470 -0.000 0.000 0.231 285 S C 2.041 176.699 174.600 0.097 0.000 1.022 285 S CA 0.628 58.863 58.200 0.059 0.000 0.983 285 S CB -0.385 62.845 63.200 0.050 0.000 0.803 285 S HN 0.347 nan 8.310 nan 0.000 0.480 286 Q N 1.428 121.321 119.800 0.154 0.000 2.079 286 Q HA 0.100 4.440 4.340 -0.000 0.000 0.200 286 Q C 2.421 178.559 176.000 0.229 0.000 0.974 286 Q CA 1.206 57.161 55.803 0.252 0.000 0.840 286 Q CB -0.684 28.320 28.738 0.444 0.000 0.898 286 Q HN 0.597 nan 8.270 nan 0.000 0.430 287 L N 0.161 121.489 121.223 0.175 0.000 2.017 287 L HA -0.143 4.196 4.340 -0.000 0.000 0.208 287 L C 2.532 179.445 176.870 0.072 0.000 1.073 287 L CA 1.144 56.046 54.840 0.104 0.000 0.745 287 L CB -0.834 41.234 42.059 0.015 0.000 0.894 287 L HN 0.106 nan 8.230 nan 0.000 0.432 288 A N 0.271 123.124 122.820 0.056 0.000 1.940 288 A HA -0.280 4.039 4.320 -0.000 0.000 0.219 288 A C 2.315 179.923 177.584 0.040 0.000 1.176 288 A CA 2.210 54.269 52.037 0.038 0.000 0.631 288 A CB -0.436 18.581 19.000 0.028 0.000 0.814 288 A HN 0.264 nan 8.150 nan 0.000 0.446 289 K N 0.180 120.614 120.400 0.056 0.000 2.025 289 K HA 0.012 4.332 4.320 -0.000 0.000 0.207 289 K C 1.602 178.229 176.600 0.046 0.000 1.049 289 K CA 1.559 57.875 56.287 0.048 0.000 0.933 289 K CB -0.549 31.987 32.500 0.061 0.000 0.714 289 K HN 0.491 nan 8.250 nan 0.000 0.438 290 I N 0.391 120.999 120.570 0.064 0.000 2.163 290 I HA -0.280 3.890 4.170 -0.000 0.000 0.243 290 I C 2.122 178.272 176.117 0.056 0.000 1.085 290 I CA 1.302 62.636 61.300 0.056 0.000 1.347 290 I CB -0.233 37.807 38.000 0.066 0.000 1.044 290 I HN 0.131 nan 8.210 nan 0.000 0.408 291 I N 0.182 120.784 120.570 0.052 0.000 2.226 291 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 291 I C 2.734 178.868 176.117 0.030 0.000 1.100 291 I CA 1.103 62.432 61.300 0.048 0.000 1.374 291 I CB -0.360 37.663 38.000 0.039 0.000 1.057 291 I HN 0.183 nan 8.210 nan 0.000 0.413 292 R N 1.287 121.797 120.500 0.017 0.000 2.096 292 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 292 R C 2.186 178.487 176.300 0.001 0.000 1.127 292 R CA 1.890 57.987 56.100 -0.003 0.000 0.968 292 R CB -0.632 29.662 30.300 -0.010 0.000 0.861 292 R HN 0.177 nan 8.270 nan 0.000 0.440 293 S N 0.053 115.761 115.700 0.014 0.000 2.453 293 S HA -0.038 4.432 4.470 -0.000 0.000 0.231 293 S C 1.159 175.772 174.600 0.022 0.000 1.005 293 S CA 1.376 59.585 58.200 0.015 0.000 0.949 293 S CB -0.034 63.176 63.200 0.017 0.000 0.774 293 S HN 0.496 nan 8.310 nan 0.000 0.510 294 E N -0.467 119.754 120.200 0.035 0.000 2.332 294 E HA 0.174 4.524 4.350 -0.000 0.000 0.202 294 E C 1.158 177.774 176.600 0.027 0.000 0.877 294 E CA 0.287 56.711 56.400 0.041 0.000 0.979 294 E CB 0.455 30.206 29.700 0.085 0.000 0.969 294 E HN 0.197 nan 8.360 nan 0.000 0.495 295 V N -0.532 119.400 119.914 0.030 0.000 3.562 295 V HA 0.078 4.198 4.120 -0.000 0.000 0.270 295 V C 1.116 177.218 176.094 0.014 0.000 1.418 295 V CA 0.724 63.040 62.300 0.025 0.000 1.033 295 V CB 1.023 32.869 31.823 0.038 0.000 0.820 295 V HN 0.311 nan 8.190 nan 0.000 0.441 296 S N 1.309 117.007 115.700 -0.003 0.000 1.476 296 S HA -0.246 4.224 4.470 -0.000 0.000 0.242 296 S C 0.199 174.772 174.600 -0.046 0.000 0.711 296 S CA 2.231 60.406 58.200 -0.042 0.000 1.268 296 S CB -1.221 61.934 63.200 -0.074 0.000 1.523 296 S HN 1.064 nan 8.310 nan 0.000 0.510 297 N N 0.978 119.671 118.700 -0.012 0.000 2.636 297 N HA 0.655 5.395 4.740 -0.000 0.000 0.261 297 N C -3.280 172.261 175.510 0.051 0.000 1.195 297 N CA -1.109 51.949 53.050 0.012 0.000 0.902 297 N CB 1.537 40.024 38.487 -0.000 0.000 1.627 297 N HN 0.295 nan 8.380 nan 0.000 0.491 298 P HA 0.322 nan 4.420 nan 0.000 0.277 298 P C -2.573 174.772 177.300 0.074 0.000 1.240 298 P CA -1.108 62.029 63.100 0.062 0.000 0.798 298 P CB 0.060 31.792 31.700 0.053 0.000 0.979 299 P HA 0.001 nan 4.420 nan 0.000 0.263 299 P C 0.444 177.795 177.300 0.085 0.000 1.195 299 P CA 0.217 63.370 63.100 0.089 0.000 0.762 299 P CB 0.520 32.274 31.700 0.090 0.000 0.799 300 A N 4.037 126.917 122.820 0.100 0.000 1.855 300 A HA -0.191 4.129 4.320 -0.000 0.000 0.213 300 A C 2.089 179.738 177.584 0.108 0.000 1.195 300 A CA 0.904 52.992 52.037 0.084 0.000 0.610 300 A CB -1.645 17.398 19.000 0.071 0.000 0.837 300 A HN 0.534 nan 8.150 nan 0.000 0.444 301 Y N 1.086 121.414 120.300 0.047 0.000 2.069 301 Y HA -0.234 4.316 4.550 -0.000 0.000 0.278 301 Y C 2.515 178.432 175.900 0.028 0.000 1.175 301 Y CA 1.799 59.940 58.100 0.068 0.000 1.134 301 Y CB -0.828 37.710 38.460 0.131 0.000 0.965 301 Y HN 0.237 nan 8.280 nan 0.000 0.498 302 G N -0.897 107.928 108.800 0.041 0.000 2.422 302 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 302 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 302 G C 1.788 176.592 174.900 -0.161 0.000 1.146 302 G CA 0.917 45.969 45.100 -0.081 0.000 0.769 302 G HN 0.621 nan 8.290 nan 0.000 0.547 303 A N 0.616 123.373 122.820 -0.106 0.000 1.969 303 A HA 0.081 4.401 4.320 -0.000 0.000 0.218 303 A C 2.273 179.746 177.584 -0.185 0.000 1.169 303 A CA 1.723 53.677 52.037 -0.138 0.000 0.635 303 A CB -0.238 18.722 19.000 -0.067 0.000 0.810 303 A HN 0.378 nan 8.150 nan 0.000 0.445 304 K N -0.469 119.826 120.400 -0.176 0.000 2.217 304 K HA 0.086 4.406 4.320 -0.000 0.000 0.202 304 K C 1.629 178.074 176.600 -0.259 0.000 1.051 304 K CA 1.041 57.217 56.287 -0.185 0.000 0.952 304 K CB -0.215 32.206 32.500 -0.132 0.000 0.736 304 K HN 0.522 nan 8.250 nan 0.000 0.453 305 I N 0.447 120.809 120.570 -0.345 0.000 2.233 305 I HA -0.236 3.934 4.170 -0.000 0.000 0.243 305 I C 2.060 177.960 176.117 -0.362 0.000 1.093 305 I CA 0.999 62.082 61.300 -0.362 0.000 1.380 305 I CB -0.154 37.608 38.000 -0.396 0.000 1.067 305 I HN -0.096 nan 8.210 nan 0.000 0.413 306 V N 1.042 120.707 119.914 -0.414 0.000 2.515 306 V HA -0.215 3.905 4.120 -0.000 0.000 0.250 306 V C 2.682 178.486 176.094 -0.483 0.000 1.058 306 V CA 1.707 63.668 62.300 -0.564 0.000 1.064 306 V CB -1.032 30.322 31.823 -0.782 0.000 0.675 306 V HN 0.452 nan 8.190 nan 0.000 0.461 307 A N 0.283 122.894 122.820 -0.349 0.000 1.877 307 A HA -0.269 4.051 4.320 -0.000 0.000 0.216 307 A C 2.333 179.787 177.584 -0.217 0.000 1.186 307 A CA 2.235 54.121 52.037 -0.252 0.000 0.620 307 A CB -0.484 18.407 19.000 -0.181 0.000 0.822 307 A HN 0.510 nan 8.150 nan 0.000 0.443 308 K N -0.916 119.357 120.400 -0.212 0.000 2.147 308 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 308 K C 1.801 178.285 176.600 -0.194 0.000 1.049 308 K CA 1.206 57.389 56.287 -0.174 0.000 0.936 308 K CB -0.232 32.173 32.500 -0.159 0.000 0.722 308 K HN 0.324 nan 8.250 nan 0.000 0.446 309 L N 0.998 122.056 121.223 -0.275 0.000 2.093 309 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 309 L C 1.742 178.449 176.870 -0.271 0.000 1.085 309 L CA 1.524 56.174 54.840 -0.318 0.000 0.755 309 L CB -0.129 41.617 42.059 -0.522 0.000 0.904 309 L HN 0.207 nan 8.230 nan 0.000 0.435 310 L N -1.413 119.644 121.223 -0.277 0.000 2.270 310 L HA -0.061 4.279 4.340 -0.000 0.000 0.210 310 L C 2.314 179.132 176.870 -0.086 0.000 1.104 310 L CA 0.650 55.394 54.840 -0.160 0.000 0.804 310 L CB -0.351 41.608 42.059 -0.167 0.000 0.937 310 L HN 0.303 nan 8.230 nan 0.000 0.450 311 E N -0.422 119.716 120.200 -0.104 0.000 2.051 311 E HA -0.045 4.305 4.350 -0.000 0.000 0.189 311 E C 0.339 176.904 176.600 -0.059 0.000 0.979 311 E CA 0.677 57.035 56.400 -0.071 0.000 0.803 311 E CB 0.149 29.803 29.700 -0.078 0.000 0.761 311 E HN 0.271 nan 8.360 nan 0.000 0.451 312 T N 3.266 117.775 114.554 -0.074 0.000 2.738 312 T HA 0.069 4.419 4.350 -0.000 0.000 0.293 312 T C -2.087 172.579 174.700 -0.057 0.000 0.913 312 T CA -1.181 60.882 62.100 -0.062 0.000 1.103 312 T CB 1.164 69.990 68.868 -0.071 0.000 0.880 312 T HN -0.044 nan 8.240 nan 0.000 0.526 313 P HA -0.120 nan 4.420 nan 0.000 0.218 313 P C 1.483 178.753 177.300 -0.050 0.000 1.146 313 P CA 0.867 63.942 63.100 -0.041 0.000 0.813 313 P CB 0.282 31.966 31.700 -0.026 0.000 0.778 314 E N -1.252 118.922 120.200 -0.044 0.000 2.250 314 E HA 0.057 4.407 4.350 -0.000 0.000 0.192 314 E C 1.916 178.490 176.600 -0.042 0.000 0.986 314 E CA 0.602 56.978 56.400 -0.039 0.000 0.849 314 E CB -0.346 29.336 29.700 -0.029 0.000 0.797 314 E HN 0.335 nan 8.360 nan 0.000 0.482 315 L N 0.257 121.449 121.223 -0.052 0.000 2.270 315 L HA -0.015 4.325 4.340 -0.000 0.000 0.210 315 L C 2.196 179.049 176.870 -0.028 0.000 1.104 315 L CA 0.851 55.661 54.840 -0.050 0.000 0.804 315 L CB -0.319 41.688 42.059 -0.086 0.000 0.937 315 L HN 0.032 nan 8.230 nan 0.000 0.450 316 T N -0.850 113.669 114.554 -0.059 0.000 2.821 316 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 316 T C 1.728 176.245 174.700 -0.304 0.000 1.046 316 T CA 1.240 63.302 62.100 -0.064 0.000 1.139 316 T CB 0.039 68.862 68.868 -0.075 0.000 0.871 316 T HN 0.182 nan 8.240 nan 0.000 0.454 317 E N 1.326 121.387 120.200 -0.232 0.000 2.047 317 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 317 E C 2.272 178.830 176.600 -0.070 0.000 0.987 317 E CA 1.143 57.415 56.400 -0.213 0.000 0.799 317 E CB -0.290 29.359 29.700 -0.086 0.000 0.752 317 E HN 0.291 nan 8.360 nan 0.000 0.449 318 Q N -0.753 119.044 119.800 -0.005 0.000 2.170 318 Q HA -0.151 4.189 4.340 -0.000 0.000 0.203 318 Q C 1.675 177.754 176.000 0.132 0.000 0.976 318 Q CA 1.862 57.695 55.803 0.051 0.000 0.858 318 Q CB -0.729 28.028 28.738 0.032 0.000 0.907 318 Q HN 0.502 nan 8.270 nan 0.000 0.433 319 W N 0.227 121.489 121.300 -0.064 0.000 2.381 319 W HA -0.150 4.510 4.660 -0.000 0.000 0.301 319 W C 1.631 178.212 176.519 0.104 0.000 1.205 319 W CA 1.943 59.286 57.345 -0.004 0.000 1.285 319 W CB -0.684 28.770 29.460 -0.009 0.000 1.133 319 W HN 0.343 nan 8.180 nan 0.000 0.521 320 H N 0.358 119.379 119.070 -0.081 0.000 2.352 320 H HA -0.105 4.451 4.556 -0.000 0.000 0.299 320 H C 2.036 177.253 175.328 -0.184 0.000 1.097 320 H CA 2.130 58.023 56.048 -0.258 0.000 1.311 320 H CB -0.623 29.061 29.762 -0.131 0.000 1.377 320 H HN 0.211 nan 8.280 nan 0.000 0.504 321 K N 0.072 120.513 120.400 0.067 0.000 2.097 321 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 321 K C 1.568 178.195 176.600 0.046 0.000 1.050 321 K CA 1.253 57.565 56.287 0.042 0.000 0.938 321 K CB 0.160 32.697 32.500 0.063 0.000 0.718 321 K HN 0.233 nan 8.250 nan 0.000 0.442 322 D N 0.729 121.177 120.400 0.080 0.000 2.219 322 D HA -0.110 4.530 4.640 -0.000 0.000 0.205 322 D C 1.764 178.088 176.300 0.040 0.000 0.970 322 D CA 1.163 55.265 54.000 0.170 0.000 0.851 322 D CB 0.022 40.930 40.800 0.180 0.000 0.943 322 D HN 0.226 nan 8.370 nan 0.000 0.488 323 M N -0.167 119.331 119.600 -0.171 0.000 2.288 323 M HA -0.057 4.423 4.480 -0.000 0.000 0.266 323 M C 2.105 178.218 176.300 -0.311 0.000 1.072 323 M CA 0.532 55.605 55.300 -0.378 0.000 1.132 323 M CB 0.267 32.510 32.600 -0.596 0.000 1.386 323 M HN -0.130 nan 8.290 nan 0.000 0.432 324 V N -0.016 119.785 119.914 -0.189 0.000 2.548 324 V HA -0.178 3.941 4.120 -0.000 0.000 0.249 324 V C 2.244 178.285 176.094 -0.088 0.000 1.055 324 V CA 1.841 64.064 62.300 -0.129 0.000 1.065 324 V CB -0.788 30.985 31.823 -0.083 0.000 0.681 324 V HN 0.472 nan 8.190 nan 0.000 0.462 325 T N 0.079 114.596 114.554 -0.062 0.000 2.708 325 T HA -0.188 4.162 4.350 -0.000 0.000 0.266 325 T C 1.899 176.521 174.700 -0.130 0.000 1.037 325 T CA 1.817 63.881 62.100 -0.061 0.000 1.146 325 T CB -0.234 68.647 68.868 0.022 0.000 0.865 325 T HN 0.318 nan 8.240 nan 0.000 0.435 326 M N 1.506 120.983 119.600 -0.206 0.000 2.098 326 M HA -0.066 4.414 4.480 -0.000 0.000 0.262 326 M C 2.771 179.097 176.300 0.043 0.000 1.072 326 M CA 1.636 56.767 55.300 -0.281 0.000 1.133 326 M CB -0.630 31.689 32.600 -0.468 0.000 1.344 326 M HN 0.333 nan 8.290 nan 0.000 0.414 327 S N 0.119 115.800 115.700 -0.030 0.000 2.442 327 S HA -0.100 4.370 4.470 -0.000 0.000 0.236 327 S C 1.878 176.516 174.600 0.062 0.000 1.007 327 S CA 1.365 59.605 58.200 0.066 0.000 0.965 327 S CB -0.745 62.428 63.200 -0.045 0.000 0.773 327 S HN 0.566 nan 8.310 nan 0.000 0.504 328 S N 1.548 117.261 115.700 0.022 0.000 2.421 328 S HA 0.124 4.594 4.470 -0.000 0.000 0.224 328 S C 1.949 176.574 174.600 0.041 0.000 1.035 328 S CA 0.150 58.362 58.200 0.021 0.000 0.953 328 S CB -0.490 62.705 63.200 -0.009 0.000 0.810 328 S HN 0.502 nan 8.310 nan 0.000 0.497 329 R N 0.834 121.371 120.500 0.060 0.000 2.115 329 R HA 0.167 4.507 4.340 -0.000 0.000 0.230 329 R C 2.098 178.449 176.300 0.084 0.000 1.111 329 R CA 1.278 57.417 56.100 0.064 0.000 0.976 329 R CB -0.359 29.993 30.300 0.087 0.000 0.870 329 R HN 0.499 nan 8.270 nan 0.000 0.445 330 I N -0.176 120.473 120.570 0.133 0.000 2.315 330 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 330 I C 1.895 178.070 176.117 0.098 0.000 1.117 330 I CA 1.253 62.618 61.300 0.109 0.000 1.404 330 I CB -0.267 37.816 38.000 0.139 0.000 1.071 330 I HN 0.167 nan 8.210 nan 0.000 0.419 331 T N 0.457 115.079 114.554 0.114 0.000 2.777 331 T HA -0.197 4.153 4.350 -0.000 0.000 0.266 331 T C 1.929 176.757 174.700 0.213 0.000 1.040 331 T CA 1.297 63.495 62.100 0.164 0.000 1.141 331 T CB -0.135 68.813 68.868 0.133 0.000 0.868 331 T HN 0.287 nan 8.240 nan 0.000 0.444 332 K N 0.472 120.934 120.400 0.103 0.000 2.097 332 K HA -0.036 4.284 4.320 -0.000 0.000 0.206 332 K C 2.117 178.781 176.600 0.107 0.000 1.049 332 K CA 1.098 57.427 56.287 0.070 0.000 0.933 332 K CB -0.068 32.443 32.500 0.019 0.000 0.717 332 K HN 0.165 nan 8.250 nan 0.000 0.442 333 M N 0.400 120.048 119.600 0.080 0.000 2.349 333 M HA -0.020 4.459 4.480 -0.000 0.000 0.266 333 M C 1.856 178.191 176.300 0.058 0.000 1.076 333 M CA 1.229 56.559 55.300 0.050 0.000 1.126 333 M CB -0.484 32.121 32.600 0.007 0.000 1.392 333 M HN 0.162 nan 8.290 nan 0.000 0.440 334 R N -0.873 119.678 120.500 0.085 0.000 2.075 334 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 334 R C 2.131 178.427 176.300 -0.007 0.000 1.126 334 R CA 1.028 57.146 56.100 0.030 0.000 0.963 334 R CB -0.334 29.981 30.300 0.024 0.000 0.858 334 R HN 0.522 nan 8.270 nan 0.000 0.435 335 H N -0.105 118.983 119.070 0.030 0.000 2.333 335 H HA 0.019 4.575 4.556 -0.000 0.000 0.302 335 H C 2.136 177.492 175.328 0.047 0.000 1.075 335 H CA 1.373 57.442 56.048 0.036 0.000 1.348 335 H CB -0.023 29.759 29.762 0.033 0.000 1.393 335 H HN 0.260 nan 8.280 nan 0.000 0.509 336 A N 1.252 124.178 122.820 0.178 0.000 1.940 336 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 336 A C 2.437 180.118 177.584 0.162 0.000 1.176 336 A CA 1.366 53.503 52.037 0.167 0.000 0.631 336 A CB -0.643 18.425 19.000 0.113 0.000 0.814 336 A HN 0.281 nan 8.150 nan 0.000 0.446 337 L N -0.743 120.511 121.223 0.052 0.000 2.109 337 L HA -0.005 4.335 4.340 -0.000 0.000 0.207 337 L C 2.367 179.223 176.870 -0.023 0.000 1.086 337 L CA 1.823 56.653 54.840 -0.017 0.000 0.760 337 L CB -0.556 41.468 42.059 -0.059 0.000 0.910 337 L HN 0.346 nan 8.230 nan 0.000 0.437 338 R N 0.019 120.513 120.500 -0.009 0.000 2.066 338 R HA -0.134 4.205 4.340 -0.000 0.000 0.232 338 R C 1.704 178.017 176.300 0.021 0.000 1.131 338 R CA 1.842 57.937 56.100 -0.008 0.000 0.955 338 R CB -0.630 29.659 30.300 -0.018 0.000 0.851 338 R HN 0.422 nan 8.270 nan 0.000 0.432 339 D N -0.459 119.971 120.400 0.049 0.000 2.178 339 D HA -0.141 4.499 4.640 -0.000 0.000 0.202 339 D C 1.905 178.196 176.300 -0.016 0.000 0.974 339 D CA 0.921 54.938 54.000 0.029 0.000 0.841 339 D CB -0.368 40.453 40.800 0.035 0.000 0.953 339 D HN 0.422 nan 8.370 nan 0.000 0.478 340 H N 0.171 119.213 119.070 -0.046 0.000 2.389 340 H HA 0.035 4.591 4.556 -0.000 0.000 0.299 340 H C 2.332 177.599 175.328 -0.102 0.000 1.081 340 H CA 0.637 56.646 56.048 -0.065 0.000 1.345 340 H CB 0.149 29.866 29.762 -0.075 0.000 1.393 340 H HN 0.149 nan 8.280 nan 0.000 0.520 341 L N -0.057 121.140 121.223 -0.044 0.000 2.093 341 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 341 L C 2.637 179.463 176.870 -0.074 0.000 1.085 341 L CA 0.436 55.163 54.840 -0.188 0.000 0.755 341 L CB -0.182 41.573 42.059 -0.506 0.000 0.904 341 L HN 0.037 nan 8.230 nan 0.000 0.435 342 V N -0.058 119.852 119.914 -0.007 0.000 2.427 342 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 342 V C 2.492 178.594 176.094 0.013 0.000 1.051 342 V CA 1.773 64.101 62.300 0.046 0.000 1.048 342 V CB -0.392 31.465 31.823 0.056 0.000 0.666 342 V HN 0.365 nan 8.190 nan 0.000 0.456 343 K N 0.161 120.545 120.400 -0.027 0.000 2.155 343 K HA -0.003 4.317 4.320 -0.000 0.000 0.203 343 K C 1.863 178.445 176.600 -0.030 0.000 1.052 343 K CA 1.239 57.498 56.287 -0.046 0.000 0.948 343 K CB -0.255 32.178 32.500 -0.112 0.000 0.728 343 K HN 0.386 nan 8.250 nan 0.000 0.448 344 L N -0.611 120.595 121.223 -0.028 0.000 2.291 344 L HA 0.081 4.421 4.340 -0.000 0.000 0.214 344 L C 1.073 177.942 176.870 -0.001 0.000 1.120 344 L CA 0.723 55.551 54.840 -0.020 0.000 0.799 344 L CB -0.264 41.771 42.059 -0.040 0.000 0.925 344 L HN 0.581 nan 8.230 nan 0.000 0.446 345 G N 0.251 109.060 108.800 0.016 0.000 2.160 345 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.244 345 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.244 345 G C 0.277 175.226 174.900 0.081 0.000 1.022 345 G CA 0.242 45.371 45.100 0.048 0.000 0.741 345 G HN 0.254 nan 8.290 nan 0.000 0.508 346 T N 2.181 116.785 114.554 0.083 0.000 2.871 346 T HA 0.356 4.706 4.350 -0.000 0.000 0.296 346 T C -1.548 173.350 174.700 0.329 0.000 0.998 346 T CA 0.090 62.280 62.100 0.150 0.000 1.162 346 T CB 0.892 69.760 68.868 -0.000 0.000 0.947 346 T HN 0.210 nan 8.240 nan 0.000 0.536 347 P HA 0.334 nan 4.420 nan 0.000 0.265 347 P C 0.669 178.122 177.300 0.255 0.000 1.187 347 P CA 0.875 64.106 63.100 0.219 0.000 0.766 347 P CB 0.214 32.007 31.700 0.155 0.000 0.820 348 G N 1.680 110.526 108.800 0.076 0.000 2.710 348 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.668 348 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.668 348 G C -1.003 173.757 174.900 -0.233 0.000 1.320 348 G CA -0.785 44.230 45.100 -0.140 0.000 0.860 348 G HN 0.723 nan 8.290 nan 0.000 0.538 349 N N -0.428 118.030 118.700 -0.404 0.000 2.430 349 N HA 0.491 5.231 4.740 -0.000 0.000 0.292 349 N C -0.157 175.078 175.510 -0.458 0.000 1.051 349 N CA -0.643 52.251 53.050 -0.260 0.000 0.917 349 N CB 1.088 39.509 38.487 -0.110 0.000 1.164 349 N HN 0.572 nan 8.380 nan 0.000 0.484 350 W N 1.256 122.619 121.300 0.106 0.000 2.467 350 W HA 0.295 4.955 4.660 -0.000 0.000 0.369 350 W C 0.692 177.127 176.519 -0.139 0.000 0.938 350 W CA -0.388 56.955 57.345 -0.003 0.000 1.845 350 W CB 0.640 30.071 29.460 -0.050 0.000 1.167 350 W HN 0.465 nan 8.180 nan 0.000 0.558 351 D N -0.280 120.202 120.400 0.137 0.000 2.309 351 D HA -0.180 4.460 4.640 -0.000 0.000 0.212 351 D C 1.782 178.120 176.300 0.064 0.000 0.968 351 D CA 1.509 55.551 54.000 0.070 0.000 0.882 351 D CB -0.388 40.456 40.800 0.074 0.000 0.918 351 D HN 0.517 nan 8.370 nan 0.000 0.503 352 H N -0.514 118.618 119.070 0.103 0.000 2.489 352 H HA 0.025 4.581 4.556 -0.000 0.000 0.293 352 H C 2.059 177.481 175.328 0.157 0.000 1.066 352 H CA 0.620 56.748 56.048 0.133 0.000 1.305 352 H CB -0.511 29.350 29.762 0.166 0.000 1.386 352 H HN 0.129 nan 8.280 nan 0.000 0.551 353 I N 1.310 121.734 120.570 -0.243 0.000 2.226 353 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 353 I C 2.335 178.433 176.117 -0.032 0.000 1.100 353 I CA 1.468 62.706 61.300 -0.103 0.000 1.374 353 I CB -0.189 37.739 38.000 -0.120 0.000 1.057 353 I HN 0.427 nan 8.210 nan 0.000 0.413 354 V N -1.908 117.956 119.914 -0.083 0.000 2.788 354 V HA 0.018 4.138 4.120 -0.000 0.000 0.251 354 V C 1.873 177.953 176.094 -0.024 0.000 1.068 354 V CA 1.253 63.468 62.300 -0.142 0.000 1.090 354 V CB -0.817 30.768 31.823 -0.396 0.000 0.710 354 V HN 0.306 nan 8.190 nan 0.000 0.467 355 N N 0.503 119.226 118.700 0.038 0.000 2.331 355 N HA -0.006 4.734 4.740 -0.000 0.000 0.180 355 N C 0.969 176.553 175.510 0.123 0.000 1.019 355 N CA 0.677 53.779 53.050 0.086 0.000 0.881 355 N CB -0.344 38.207 38.487 0.108 0.000 0.972 355 N HN 0.691 nan 8.380 nan 0.000 0.435 356 Q N -0.007 119.884 119.800 0.152 0.000 2.354 356 Q HA 0.302 4.641 4.340 -0.000 0.000 0.244 356 Q C 0.134 176.219 176.000 0.141 0.000 0.969 356 Q CA -0.366 55.546 55.803 0.181 0.000 0.885 356 Q CB 1.352 30.228 28.738 0.230 0.000 1.241 356 Q HN 0.376 nan 8.270 nan 0.000 0.461 357 C N -1.057 118.331 119.300 0.147 0.000 2.871 357 C HA 1.005 5.465 4.460 -0.000 0.000 0.351 357 C C 0.792 175.835 174.990 0.087 0.000 1.338 357 C CA 0.277 59.368 59.018 0.121 0.000 1.686 357 C CB 0.563 28.384 27.740 0.135 0.000 2.135 357 C HN 1.082 nan 8.230 nan 0.000 0.476 358 G N 0.921 109.753 108.800 0.053 0.000 2.513 358 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.227 358 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.227 358 G C -0.050 174.714 174.900 -0.227 0.000 1.176 358 G CA 0.639 45.688 45.100 -0.085 0.000 0.967 358 G HN 1.534 nan 8.290 nan 0.000 0.587 359 M N -0.246 118.999 119.600 -0.592 0.000 2.421 359 M HA 0.591 5.070 4.480 -0.000 0.000 0.258 359 M C 0.075 175.902 176.300 -0.788 0.000 1.122 359 M CA 0.505 55.314 55.300 -0.818 0.000 1.078 359 M CB 0.350 32.143 32.600 -1.346 0.000 1.380 359 M HN 0.347 nan 8.290 nan 0.000 0.499 360 F N -1.426 118.461 119.950 -0.105 0.000 2.671 360 F HA 0.701 5.228 4.527 -0.000 0.000 0.373 360 F C 0.041 175.867 175.800 0.044 0.000 1.122 360 F CA -1.280 56.709 58.000 -0.019 0.000 1.082 360 F CB 1.138 40.134 39.000 -0.007 0.000 1.399 360 F HN -0.237 nan 8.300 nan 0.000 0.509 361 S N 0.323 116.225 115.700 0.337 0.000 2.689 361 S HA 0.387 4.857 4.470 -0.000 0.000 0.274 361 S C -1.711 173.084 174.600 0.326 0.000 1.176 361 S CA -0.427 57.939 58.200 0.277 0.000 1.014 361 S CB 0.076 63.388 63.200 0.187 0.000 1.071 361 S HN 0.424 nan 8.310 nan 0.000 0.478 362 F N 5.367 125.374 119.950 0.096 0.000 2.566 362 F HA 0.237 4.764 4.527 -0.000 0.000 0.349 362 F C 2.066 177.960 175.800 0.156 0.000 1.245 362 F CA -0.187 57.791 58.000 -0.038 0.000 1.169 362 F CB 0.307 39.068 39.000 -0.399 0.000 1.470 362 F HN 0.790 nan 8.300 nan 0.000 0.634 363 T N 0.513 115.160 114.554 0.154 0.000 2.759 363 T HA -0.028 4.322 4.350 -0.000 0.000 0.269 363 T C 1.738 176.608 174.700 0.283 0.000 1.042 363 T CA 1.178 63.480 62.100 0.337 0.000 1.140 363 T CB -0.660 68.358 68.868 0.248 0.000 0.864 363 T HN 1.148 nan 8.240 nan 0.000 0.455 364 G N 0.547 109.314 108.800 -0.055 0.000 2.131 364 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.223 364 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.223 364 G C -0.303 174.581 174.900 -0.027 0.000 0.990 364 G CA -0.067 44.986 45.100 -0.079 0.000 0.671 364 G HN 0.628 nan 8.290 nan 0.000 0.521 365 L N 2.142 123.361 121.223 -0.007 0.000 2.326 365 L HA 0.595 4.935 4.340 -0.000 0.000 0.278 365 L C 1.524 178.368 176.870 -0.043 0.000 1.092 365 L CA 0.404 55.266 54.840 0.037 0.000 0.810 365 L CB 1.170 43.273 42.059 0.073 0.000 1.153 365 L HN 0.415 nan 8.230 nan 0.000 0.439 366 T N 1.028 115.565 114.554 -0.029 0.000 2.860 366 T HA 0.221 4.571 4.350 -0.000 0.000 0.299 366 T C -1.623 173.030 174.700 -0.078 0.000 1.045 366 T CA -1.336 60.724 62.100 -0.067 0.000 1.071 366 T CB 0.725 69.543 68.868 -0.083 0.000 0.985 366 T HN 0.546 nan 8.240 nan 0.000 0.537 367 P HA -0.214 nan 4.420 nan 0.000 0.217 367 P C 1.437 178.687 177.300 -0.082 0.000 1.148 367 P CA 1.259 64.318 63.100 -0.069 0.000 0.828 367 P CB 0.166 31.831 31.700 -0.058 0.000 0.783 368 Q N -0.537 119.172 119.800 -0.151 0.000 2.079 368 Q HA -0.096 4.244 4.340 -0.000 0.000 0.200 368 Q C 2.340 178.242 176.000 -0.164 0.000 0.974 368 Q CA 1.571 57.223 55.803 -0.253 0.000 0.840 368 Q CB -0.360 28.048 28.738 -0.550 0.000 0.898 368 Q HN 0.189 nan 8.270 nan 0.000 0.430 369 M N -0.683 118.856 119.600 -0.101 0.000 2.175 369 M HA -0.132 4.347 4.480 -0.000 0.000 0.264 369 M C 2.086 178.436 176.300 0.082 0.000 1.063 369 M CA 0.856 56.229 55.300 0.121 0.000 1.119 369 M CB 0.027 32.706 32.600 0.131 0.000 1.377 369 M HN 0.087 nan 8.290 nan 0.000 0.415 370 V N 0.619 120.543 119.914 0.016 0.000 2.427 370 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 370 V C 2.353 178.441 176.094 -0.009 0.000 1.051 370 V CA 1.739 64.038 62.300 -0.002 0.000 1.048 370 V CB -0.733 31.077 31.823 -0.021 0.000 0.666 370 V HN 0.460 nan 8.190 nan 0.000 0.456 371 K N 0.268 120.667 120.400 -0.001 0.000 2.057 371 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 371 K C 2.412 179.020 176.600 0.014 0.000 1.049 371 K CA 1.527 57.812 56.287 -0.003 0.000 0.931 371 K CB -0.135 32.369 32.500 0.006 0.000 0.714 371 K HN 0.294 nan 8.250 nan 0.000 0.440 372 R N 0.556 121.105 120.500 0.082 0.000 2.115 372 R HA -0.037 4.303 4.340 -0.000 0.000 0.226 372 R C 2.219 178.588 176.300 0.115 0.000 1.100 372 R CA 0.785 56.940 56.100 0.092 0.000 0.980 372 R CB -0.101 30.309 30.300 0.183 0.000 0.875 372 R HN 0.217 nan 8.270 nan 0.000 0.445 373 L N 0.502 121.784 121.223 0.099 0.000 2.083 373 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 373 L C 2.588 179.464 176.870 0.009 0.000 1.083 373 L CA 1.714 56.611 54.840 0.093 0.000 0.752 373 L CB -0.388 41.665 42.059 -0.010 0.000 0.899 373 L HN 0.398 nan 8.230 nan 0.000 0.433 374 E N 0.330 120.448 120.200 -0.136 0.000 2.014 374 E HA -0.212 4.138 4.350 -0.000 0.000 0.190 374 E C 1.962 178.436 176.600 -0.210 0.000 0.980 374 E CA 1.041 57.223 56.400 -0.364 0.000 0.807 374 E CB 0.001 29.412 29.700 -0.482 0.000 0.770 374 E HN 0.423 nan 8.360 nan 0.000 0.451 375 E N -0.603 119.523 120.200 -0.124 0.000 2.153 375 E HA -0.132 4.217 4.350 -0.000 0.000 0.194 375 E C 1.767 178.306 176.600 -0.101 0.000 0.988 375 E CA 1.587 57.938 56.400 -0.082 0.000 0.811 375 E CB 0.130 29.799 29.700 -0.051 0.000 0.746 375 E HN 0.266 nan 8.360 nan 0.000 0.466 376 T N -1.188 113.280 114.554 -0.142 0.000 3.018 376 T HA 0.056 4.406 4.350 -0.000 0.000 0.246 376 T C 1.165 175.611 174.700 -0.423 0.000 1.026 376 T CA 0.280 62.194 62.100 -0.310 0.000 1.081 376 T CB 0.204 68.794 68.868 -0.462 0.000 0.970 376 T HN 0.231 nan 8.240 nan 0.000 0.475 377 H N 0.259 119.301 119.070 -0.046 0.000 2.755 377 H HA 0.568 5.124 4.556 -0.000 0.000 0.273 377 H C 1.573 176.985 175.328 0.140 0.000 1.055 377 H CA 0.493 56.562 56.048 0.036 0.000 1.191 377 H CB 0.497 30.234 29.762 -0.041 0.000 1.536 377 H HN 0.317 nan 8.280 nan 0.000 0.529 378 A N 1.094 123.990 122.820 0.126 0.000 2.861 378 A HA -0.202 4.118 4.320 -0.000 0.000 0.261 378 A C 0.394 178.126 177.584 0.247 0.000 1.351 378 A CA 0.733 52.863 52.037 0.154 0.000 0.904 378 A CB -2.394 16.728 19.000 0.204 0.000 1.076 378 A HN 0.134 nan 8.150 nan 0.000 0.729 379 V N 0.213 120.217 119.914 0.150 0.000 2.432 379 V HA 0.460 4.580 4.120 -0.000 0.000 0.275 379 V C -0.064 176.041 176.094 0.019 0.000 1.043 379 V CA -0.206 62.204 62.300 0.183 0.000 0.925 379 V CB 0.955 32.859 31.823 0.135 0.000 0.985 379 V HN 0.344 nan 8.190 nan 0.000 0.466 380 Y N 5.940 126.294 120.300 0.090 0.000 2.369 380 Y HA 0.664 5.213 4.550 -0.000 0.000 0.337 380 Y C -0.116 175.797 175.900 0.022 0.000 0.961 380 Y CA -0.496 57.641 58.100 0.062 0.000 1.186 380 Y CB 1.225 39.731 38.460 0.077 0.000 1.139 380 Y HN 0.438 nan 8.280 nan 0.000 0.494 381 L N 2.121 123.406 121.223 0.104 0.000 2.283 381 L HA 0.640 4.980 4.340 -0.000 0.000 0.259 381 L C -0.554 176.354 176.870 0.063 0.000 1.027 381 L CA -1.125 53.758 54.840 0.073 0.000 0.828 381 L CB 1.690 43.771 42.059 0.036 0.000 1.380 381 L HN 0.196 nan 8.230 nan 0.000 0.425 382 V N 1.327 121.269 119.914 0.046 0.000 2.686 382 V HA 0.171 4.291 4.120 -0.000 0.000 0.295 382 V C 1.299 177.400 176.094 0.012 0.000 1.055 382 V CA 0.314 62.635 62.300 0.034 0.000 1.050 382 V CB 1.043 32.880 31.823 0.023 0.000 0.984 382 V HN 0.959 nan 8.190 nan 0.000 0.482 383 A N 3.657 126.484 122.820 0.012 0.000 2.093 383 A HA -0.175 4.145 4.320 -0.000 0.000 0.222 383 A C 2.267 179.831 177.584 -0.033 0.000 1.162 383 A CA 2.180 54.213 52.037 -0.007 0.000 0.655 383 A CB -0.553 18.448 19.000 0.002 0.000 0.805 383 A HN 1.106 nan 8.150 nan 0.000 0.461 384 S N -2.536 113.148 115.700 -0.027 0.000 2.489 384 S HA 0.348 4.818 4.470 -0.000 0.000 0.228 384 S C 1.496 175.937 174.600 -0.265 0.000 0.995 384 S CA 1.175 59.333 58.200 -0.070 0.000 0.934 384 S CB -0.112 63.137 63.200 0.082 0.000 0.771 384 S HN 1.886 nan 8.310 nan 0.000 0.522 385 G N 0.998 109.688 108.800 -0.184 0.000 2.211 385 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.201 385 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.201 385 G C 0.097 174.913 174.900 -0.139 0.000 0.997 385 G CA -0.163 44.803 45.100 -0.223 0.000 0.652 385 G HN 0.628 nan 8.290 nan 0.000 0.500 386 R N 1.028 121.510 120.500 -0.031 0.000 2.489 386 R HA 0.568 4.907 4.340 -0.000 0.000 0.287 386 R C 0.079 176.441 176.300 0.104 0.000 1.053 386 R CA 0.733 56.905 56.100 0.120 0.000 1.036 386 R CB 0.383 30.738 30.300 0.093 0.000 0.966 386 R HN 0.684 nan 8.270 nan 0.000 0.432 387 A N 2.991 125.921 122.820 0.183 0.000 2.371 387 A HA 0.274 4.594 4.320 -0.000 0.000 0.311 387 A C -0.791 176.972 177.584 0.299 0.000 1.068 387 A CA -0.563 51.584 52.037 0.184 0.000 0.744 387 A CB 1.920 20.988 19.000 0.113 0.000 1.239 387 A HN 0.641 nan 8.150 nan 0.000 0.435 388 S N 2.492 118.344 115.700 0.254 0.000 2.405 388 S HA 0.272 4.742 4.470 -0.000 0.000 0.291 388 S C 1.286 175.887 174.600 0.001 0.000 1.137 388 S CA -0.728 57.562 58.200 0.149 0.000 1.061 388 S CB -0.428 62.831 63.200 0.099 0.000 1.001 388 S HN 0.475 nan 8.310 nan 0.000 0.507 389 I N 4.738 125.283 120.570 -0.042 0.000 2.335 389 I HA -0.141 4.029 4.170 -0.000 0.000 0.251 389 I C 2.575 178.645 176.117 -0.078 0.000 1.129 389 I CA 1.271 62.545 61.300 -0.042 0.000 1.402 389 I CB -1.963 36.022 38.000 -0.026 0.000 1.069 389 I HN 0.744 nan 8.210 nan 0.000 0.424 390 A N 0.918 123.666 122.820 -0.120 0.000 2.125 390 A HA -0.031 4.289 4.320 -0.000 0.000 0.219 390 A C 2.429 179.885 177.584 -0.213 0.000 1.156 390 A CA 1.473 53.400 52.037 -0.185 0.000 0.671 390 A CB -1.122 17.761 19.000 -0.195 0.000 0.794 390 A HN 0.446 nan 8.150 nan 0.000 0.459 391 G N -0.743 107.968 108.800 -0.149 0.000 2.534 391 G HA2 0.189 4.148 3.960 -0.000 0.000 0.217 391 G HA3 0.189 4.148 3.960 -0.000 0.000 0.217 391 G C 0.625 175.455 174.900 -0.116 0.000 1.128 391 G CA -0.003 45.011 45.100 -0.143 0.000 0.784 391 G HN 0.426 nan 8.290 nan 0.000 0.542 392 L N 1.744 122.908 121.223 -0.099 0.000 2.371 392 L HA 0.342 4.682 4.340 -0.000 0.000 0.272 392 L C 0.008 176.821 176.870 -0.095 0.000 1.124 392 L CA -0.545 54.246 54.840 -0.081 0.000 0.816 392 L CB 0.903 42.924 42.059 -0.062 0.000 1.129 392 L HN 0.355 nan 8.230 nan 0.000 0.448 393 N N 1.294 119.944 118.700 -0.083 0.000 2.825 393 N HA 0.075 4.814 4.740 -0.000 0.000 0.253 393 N C -0.149 175.324 175.510 -0.062 0.000 1.426 393 N CA -0.771 52.231 53.050 -0.079 0.000 0.851 393 N CB 1.587 40.020 38.487 -0.090 0.000 1.470 393 N HN 0.322 nan 8.380 nan 0.000 0.517 394 Q N 0.560 120.331 119.800 -0.047 0.000 2.308 394 Q HA 0.005 4.345 4.340 -0.000 0.000 0.209 394 Q C 1.591 177.571 176.000 -0.032 0.000 0.985 394 Q CA 2.252 58.036 55.803 -0.031 0.000 0.881 394 Q CB -0.760 27.970 28.738 -0.014 0.000 0.917 394 Q HN 0.850 nan 8.270 nan 0.000 0.443 395 G N -0.414 108.364 108.800 -0.037 0.000 2.985 395 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.209 395 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.209 395 G C 0.738 175.616 174.900 -0.036 0.000 1.165 395 G CA 0.582 45.663 45.100 -0.031 0.000 0.776 395 G HN 0.558 nan 8.290 nan 0.000 0.541 396 N N -1.291 117.382 118.700 -0.044 0.000 2.011 396 N HA -0.015 4.725 4.740 -0.000 0.000 0.228 396 N C 1.367 176.860 175.510 -0.029 0.000 1.378 396 N CA 0.336 53.372 53.050 -0.024 0.000 0.852 396 N CB -0.044 38.423 38.487 -0.033 0.000 1.111 396 N HN -0.032 nan 8.380 nan 0.000 0.497 397 V N 1.280 121.129 119.914 -0.108 0.000 2.392 397 V HA -0.205 3.915 4.120 -0.000 0.000 0.249 397 V C 2.443 178.334 176.094 -0.340 0.000 1.059 397 V CA 2.364 64.540 62.300 -0.206 0.000 1.051 397 V CB -0.566 31.108 31.823 -0.249 0.000 0.658 397 V HN 0.472 nan 8.190 nan 0.000 0.455 398 E N -0.904 119.067 120.200 -0.382 0.000 2.107 398 E HA -0.238 4.112 4.350 -0.000 0.000 0.191 398 E C 2.162 178.706 176.600 -0.093 0.000 0.982 398 E CA 1.142 57.345 56.400 -0.329 0.000 0.809 398 E CB -0.191 29.441 29.700 -0.113 0.000 0.756 398 E HN 0.723 nan 8.360 nan 0.000 0.459 399 Y N 0.402 120.631 120.300 -0.118 0.000 2.224 399 Y HA -0.188 4.362 4.550 -0.000 0.000 0.289 399 Y C 1.917 177.765 175.900 -0.087 0.000 1.146 399 Y CA 1.354 59.414 58.100 -0.068 0.000 1.182 399 Y CB -0.081 38.356 38.460 -0.037 0.000 0.983 399 Y HN -0.100 nan 8.280 nan 0.000 0.524 400 V N 0.159 120.093 119.914 0.033 0.000 2.453 400 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 400 V C 2.588 178.564 176.094 -0.195 0.000 1.048 400 V CA 1.504 63.769 62.300 -0.058 0.000 1.049 400 V CB -1.215 30.606 31.823 -0.004 0.000 0.672 400 V HN 0.552 nan 8.190 nan 0.000 0.457 401 A N -0.256 122.445 122.820 -0.199 0.000 1.969 401 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 401 A C 2.267 179.715 177.584 -0.227 0.000 1.169 401 A CA 1.612 53.519 52.037 -0.216 0.000 0.635 401 A CB -0.316 18.593 19.000 -0.152 0.000 0.810 401 A HN 0.528 nan 8.150 nan 0.000 0.445 402 K N -0.410 119.854 120.400 -0.226 0.000 2.167 402 K HA 0.101 4.421 4.320 -0.000 0.000 0.203 402 K C 2.225 178.628 176.600 -0.329 0.000 1.052 402 K CA 0.813 56.962 56.287 -0.229 0.000 0.956 402 K CB -0.183 32.196 32.500 -0.202 0.000 0.735 402 K HN 0.424 nan 8.250 nan 0.000 0.451 403 A N 1.470 124.008 122.820 -0.470 0.000 1.897 403 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 403 A C 2.073 179.309 177.584 -0.579 0.000 1.181 403 A CA 1.033 52.639 52.037 -0.719 0.000 0.620 403 A CB -0.453 18.115 19.000 -0.719 0.000 0.821 403 A HN 0.126 nan 8.150 nan 0.000 0.443 404 I N -0.214 120.129 120.570 -0.379 0.000 2.226 404 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 404 I C 2.278 178.262 176.117 -0.222 0.000 1.100 404 I CA 1.943 63.073 61.300 -0.283 0.000 1.374 404 I CB -0.395 37.405 38.000 -0.334 0.000 1.057 404 I HN 0.461 nan 8.210 nan 0.000 0.413 405 D N 0.799 121.058 120.400 -0.235 0.000 2.104 405 D HA -0.276 4.364 4.640 -0.000 0.000 0.194 405 D C 2.202 178.461 176.300 -0.068 0.000 0.994 405 D CA 1.356 55.274 54.000 -0.136 0.000 0.830 405 D CB -0.004 40.717 40.800 -0.131 0.000 0.959 405 D HN 0.148 nan 8.370 nan 0.000 0.452 406 E N 0.067 120.196 120.200 -0.118 0.000 2.058 406 E HA -0.142 4.207 4.350 -0.000 0.000 0.194 406 E C 2.216 178.820 176.600 0.005 0.000 0.997 406 E CA 0.983 57.352 56.400 -0.053 0.000 0.801 406 E CB -0.139 29.524 29.700 -0.063 0.000 0.746 406 E HN 0.278 nan 8.360 nan 0.000 0.450 407 V N 0.581 120.469 119.914 -0.044 0.000 2.667 407 V HA -0.168 3.951 4.120 -0.000 0.000 0.252 407 V C 2.593 178.818 176.094 0.219 0.000 1.065 407 V CA 1.074 63.425 62.300 0.085 0.000 1.083 407 V CB -0.169 31.697 31.823 0.070 0.000 0.692 407 V HN 0.082 nan 8.190 nan 0.000 0.468 408 V N 0.041 120.053 119.914 0.165 0.000 2.453 408 V HA -0.157 3.963 4.120 -0.000 0.000 0.247 408 V C 2.548 178.756 176.094 0.190 0.000 1.048 408 V CA 1.785 64.221 62.300 0.226 0.000 1.049 408 V CB -0.653 31.331 31.823 0.268 0.000 0.672 408 V HN 0.469 nan 8.190 nan 0.000 0.457 409 R N -1.219 119.364 120.500 0.138 0.000 2.153 409 R HA -0.034 4.306 4.340 -0.000 0.000 0.218 409 R C 2.185 178.535 176.300 0.083 0.000 1.072 409 R CA 1.166 57.327 56.100 0.101 0.000 0.990 409 R CB -0.338 30.008 30.300 0.076 0.000 0.889 409 R HN 0.491 nan 8.270 nan 0.000 0.452 410 F N 0.092 119.980 119.950 -0.102 0.000 2.171 410 F HA -0.176 4.351 4.527 -0.000 0.000 0.300 410 F C 1.029 176.623 175.800 -0.344 0.000 1.090 410 F CA 1.363 59.200 58.000 -0.270 0.000 1.293 410 F CB 0.124 38.862 39.000 -0.437 0.000 1.013 410 F HN -0.064 nan 8.300 nan 0.000 0.486 411 Y N -0.096 120.259 120.300 0.092 0.000 2.458 411 Y HA 0.490 5.040 4.550 -0.000 0.000 0.256 411 Y C 1.302 177.193 175.900 -0.015 0.000 1.159 411 Y CA -0.368 57.731 58.100 -0.001 0.000 1.261 411 Y CB -1.107 37.410 38.460 0.094 0.000 1.119 411 Y HN 0.039 nan 8.280 nan 0.000 0.524 412 A N 0.000 122.877 122.820 0.095 0.000 2.254 412 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 412 A CA 0.000 52.075 52.037 0.064 0.000 0.836 412 A CB 0.000 19.033 19.000 0.055 0.000 0.831 412 A HN 0.000 nan 8.150 nan 0.000 0.486