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 2fk0_1_E DATA FIRST_RESID 10 DATA SEQUENCE GDQICIGYHN NSTEQVDTIX XMEKNTVTHA QDILEKKHNG KLcLDGVKPL DATA SEQUENCE ILRDcSVAGW LLGNPMcDEF INPEWSYIVE KANPVNLcYP GDFNDYEELK DATA SEQUENCE HLLSRINHFE KIQIISSWSS HEALGVSSAc PYQGKSSFFR NVVWLIKKNS DATA SEQUENCE TYPTIKRSYN NTNQEDLLVL WGIHHPNDAA EQTKLYQNPT TYISVGTSTL DATA SEQUENCE NQRLVPRIAT RSKVNGQSGR MEFFWTILKP NDAINFESNG NFIAPEYAYK DATA SEQUENCE IVKKDSTIMK SELEYGNcNT KcQTPMGAIN SSMPFHNIHP LTIGEcPKYV DATA SEQUENCE KSNRLVLATG LRNSP 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 10 G C 0.000 174.900 174.900 0.000 0.000 0.946 10 G CA 0.000 45.100 45.100 0.000 0.000 0.502 11 D N 0.085 120.486 120.400 0.000 0.000 2.433 11 D HA 0.523 5.162 4.640 -0.001 0.000 0.236 11 D C -0.625 175.676 176.300 0.001 0.000 1.026 11 D CA -0.208 53.792 54.000 0.000 0.000 0.884 11 D CB 2.565 43.365 40.800 0.001 0.000 1.384 11 D HN 0.336 nan 8.370 nan 0.000 0.477 12 Q N 0.565 120.365 119.800 0.000 0.000 2.387 12 Q HA 0.679 5.019 4.340 -0.001 0.000 0.273 12 Q C -0.759 175.242 176.000 0.001 0.000 1.089 12 Q CA -0.751 55.052 55.803 0.001 0.000 0.824 12 Q CB 2.999 31.737 28.738 -0.001 0.000 1.367 12 Q HN 0.361 nan 8.270 nan 0.000 0.443 13 I N 0.659 121.231 120.570 0.003 0.000 2.619 13 I HA 0.451 4.620 4.170 -0.001 0.000 0.292 13 I C -1.144 174.975 176.117 0.004 0.000 1.100 13 I CA -0.798 60.505 61.300 0.004 0.000 1.043 13 I CB 1.986 39.989 38.000 0.006 0.000 1.239 13 I HN 0.602 nan 8.210 nan 0.000 0.420 14 C N 6.178 125.480 119.300 0.003 0.000 2.441 14 C HA 0.578 5.038 4.460 -0.001 0.000 0.318 14 C C -0.092 174.903 174.990 0.008 0.000 1.222 14 C CA -0.660 58.360 59.018 0.004 0.000 1.474 14 C CB 1.040 28.777 27.740 -0.005 0.000 2.125 14 C HN 0.441 nan 8.230 nan 0.000 0.479 15 I N 3.042 123.623 120.570 0.019 0.000 2.371 15 I HA 0.615 4.785 4.170 -0.001 0.000 0.290 15 I C 0.888 177.027 176.117 0.037 0.000 1.028 15 I CA 1.005 62.325 61.300 0.033 0.000 1.345 15 I CB 0.693 38.720 38.000 0.045 0.000 1.407 15 I HN 0.860 nan 8.210 nan 0.000 0.501 16 G N 4.657 113.477 108.800 0.032 0.000 2.798 16 G HA2 0.704 4.663 3.960 -0.001 0.000 0.286 16 G HA3 0.704 4.663 3.960 -0.001 0.000 0.286 16 G C -1.670 173.275 174.900 0.075 0.000 1.389 16 G CA -0.565 44.529 45.100 -0.011 0.000 0.894 16 G HN 0.479 nan 8.290 nan 0.000 0.488 17 Y N -2.136 118.185 120.300 0.036 0.000 2.633 17 Y HA 0.780 5.329 4.550 -0.001 0.000 0.339 17 Y C 0.356 176.307 175.900 0.085 0.000 1.045 17 Y CA -1.429 56.707 58.100 0.060 0.000 1.098 17 Y CB 0.732 39.220 38.460 0.046 0.000 1.296 17 Y HN 0.765 nan 8.280 nan 0.000 0.494 18 H N 1.227 120.417 119.070 0.200 0.000 2.326 18 H HA 0.428 4.984 4.556 -0.001 0.000 0.358 18 H C -0.531 174.859 175.328 0.103 0.000 1.834 18 H CA 0.770 56.881 56.048 0.105 0.000 1.427 18 H CB 0.545 30.381 29.762 0.123 0.000 1.638 18 H HN 0.931 nan 8.280 nan 0.000 0.567 19 N N -0.996 117.446 118.700 -0.430 0.000 3.395 19 N HA 0.020 4.760 4.740 -0.001 0.000 0.293 19 N C -1.274 174.173 175.510 -0.106 0.000 1.489 19 N CA -0.451 52.475 53.050 -0.205 0.000 0.871 19 N CB -0.229 38.236 38.487 -0.038 0.000 1.649 19 N HN 0.577 nan 8.380 nan 0.000 0.501 20 N N -1.151 117.522 118.700 -0.046 0.000 2.410 20 N HA 0.113 4.853 4.740 -0.001 0.000 0.231 20 N C -0.558 174.936 175.510 -0.026 0.000 1.172 20 N CA -0.286 52.745 53.050 -0.032 0.000 0.849 20 N CB -0.350 38.129 38.487 -0.013 0.000 1.116 20 N HN 0.520 nan 8.380 nan 0.000 0.485 21 S N -0.021 115.653 115.700 -0.044 0.000 2.565 21 S HA 0.316 4.785 4.470 -0.001 0.000 0.274 21 S C 0.835 175.413 174.600 -0.036 0.000 1.309 21 S CA -0.255 57.922 58.200 -0.038 0.000 1.043 21 S CB 0.482 63.641 63.200 -0.068 0.000 0.939 21 S HN 0.494 nan 8.310 nan 0.000 0.504 22 T N 0.691 115.232 114.554 -0.022 0.000 3.170 22 T HA 0.347 4.697 4.350 -0.001 0.000 0.288 22 T C -0.123 174.568 174.700 -0.014 0.000 0.992 22 T CA -0.452 61.637 62.100 -0.019 0.000 0.909 22 T CB -0.192 68.668 68.868 -0.013 0.000 1.133 22 T HN 0.643 nan 8.240 nan 0.000 0.530 23 E N 2.331 122.523 120.200 -0.013 0.000 2.265 23 E HA 0.187 4.536 4.350 -0.001 0.000 0.272 23 E C -0.138 176.456 176.600 -0.011 0.000 1.067 23 E CA -0.034 56.362 56.400 -0.007 0.000 0.900 23 E CB 0.752 30.454 29.700 0.003 0.000 1.017 23 E HN 0.546 nan 8.360 nan 0.000 0.431 24 Q N 1.229 121.023 119.800 -0.009 0.000 2.260 24 Q HA 0.515 4.854 4.340 -0.001 0.000 0.238 24 Q C -0.655 175.339 176.000 -0.009 0.000 0.948 24 Q CA -0.483 55.313 55.803 -0.011 0.000 0.895 24 Q CB 1.884 30.614 28.738 -0.012 0.000 1.218 24 Q HN 0.250 nan 8.270 nan 0.000 0.470 25 V N 0.928 120.835 119.914 -0.011 0.000 3.087 25 V HA 0.284 4.403 4.120 -0.001 0.000 0.306 25 V C -1.469 174.617 176.094 -0.014 0.000 1.187 25 V CA -0.789 61.505 62.300 -0.010 0.000 0.999 25 V CB 2.684 34.504 31.823 -0.006 0.000 1.049 25 V HN 0.739 nan 8.190 nan 0.000 0.431 26 D N 1.024 121.414 120.400 -0.017 0.000 2.228 26 D HA 0.733 5.372 4.640 -0.001 0.000 0.247 26 D C -0.486 175.802 176.300 -0.019 0.000 0.995 26 D CA -0.006 53.982 54.000 -0.020 0.000 0.903 26 D CB 2.164 42.949 40.800 -0.024 0.000 1.205 26 D HN 0.513 nan 8.370 nan 0.000 0.459 27 T N 1.307 115.849 114.554 -0.020 0.000 2.900 27 T HA 0.318 4.667 4.350 -0.001 0.000 0.295 27 T C 0.583 175.271 174.700 -0.020 0.000 1.044 27 T CA -0.623 61.466 62.100 -0.019 0.000 0.995 27 T CB 1.276 70.133 68.868 -0.018 0.000 1.072 27 T HN 0.131 nan 8.240 nan 0.000 0.473 32 E N 0.894 121.084 120.200 -0.017 0.000 2.331 32 E HA 0.478 4.827 4.350 -0.001 0.000 0.275 32 E C -1.249 175.341 176.600 -0.017 0.000 0.895 32 E CA -0.677 55.713 56.400 -0.017 0.000 0.753 32 E CB 2.843 32.532 29.700 -0.017 0.000 1.216 32 E HN 0.018 nan 8.360 nan 0.000 0.434 33 K N 1.887 122.277 120.400 -0.017 0.000 2.166 33 K HA 0.420 4.739 4.320 -0.001 0.000 0.245 33 K C -0.747 175.844 176.600 -0.016 0.000 0.967 33 K CA -1.041 55.235 56.287 -0.017 0.000 0.863 33 K CB 0.929 33.419 32.500 -0.017 0.000 1.107 33 K HN 0.452 nan 8.250 nan 0.000 0.436 34 N N 1.077 119.767 118.700 -0.016 0.000 3.918 34 N HA -0.141 4.599 4.740 -0.001 0.000 0.312 34 N C -1.467 174.035 175.510 -0.014 0.000 2.132 34 N CA 0.918 53.959 53.050 -0.015 0.000 3.031 34 N CB -0.420 38.059 38.487 -0.014 0.000 0.348 34 N HN 0.684 nan 8.380 nan 0.000 0.832 35 T N 0.346 114.889 114.554 -0.018 0.000 2.952 35 T HA 0.730 5.080 4.350 -0.001 0.000 0.305 35 T C -0.288 174.395 174.700 -0.028 0.000 1.064 35 T CA -0.696 61.391 62.100 -0.021 0.000 1.008 35 T CB 2.264 71.120 68.868 -0.021 0.000 1.078 35 T HN 0.258 nan 8.240 nan 0.000 0.459 36 V N 1.883 121.775 119.914 -0.037 0.000 3.007 36 V HA 0.381 4.500 4.120 -0.001 0.000 0.311 36 V C 1.191 177.226 176.094 -0.098 0.000 1.120 36 V CA -0.813 61.458 62.300 -0.048 0.000 0.980 36 V CB 2.366 34.174 31.823 -0.025 0.000 1.033 36 V HN 1.076 nan 8.190 nan 0.000 0.429 37 T N 0.865 115.322 114.554 -0.161 0.000 2.701 37 T HA 0.020 4.370 4.350 -0.001 0.000 0.263 37 T C 0.367 174.687 174.700 -0.633 0.000 1.040 37 T CA 1.313 63.168 62.100 -0.409 0.000 1.147 37 T CB -0.160 68.435 68.868 -0.456 0.000 0.865 37 T HN 0.735 nan 8.240 nan 0.000 0.426 38 H N -0.301 118.802 119.070 0.055 0.000 2.930 38 H HA 0.756 5.311 4.556 -0.001 0.000 0.371 38 H C -0.796 174.550 175.328 0.029 0.000 1.169 38 H CA -1.019 55.055 56.048 0.042 0.000 1.157 38 H CB 1.967 31.755 29.762 0.044 0.000 1.789 38 H HN 0.378 nan 8.280 nan 0.000 0.547 39 A N 1.522 124.425 122.820 0.140 0.000 2.587 39 A HA 0.511 4.831 4.320 -0.001 0.000 0.293 39 A C -1.278 176.347 177.584 0.068 0.000 1.087 39 A CA -0.702 51.384 52.037 0.081 0.000 0.692 39 A CB 2.732 21.760 19.000 0.047 0.000 1.291 39 A HN 0.579 nan 8.150 nan 0.000 0.407 40 Q N 0.850 120.681 119.800 0.052 0.000 2.292 40 Q HA 0.467 4.806 4.340 -0.001 0.000 0.270 40 Q C -1.599 174.427 176.000 0.043 0.000 1.024 40 Q CA -0.395 55.435 55.803 0.046 0.000 0.768 40 Q CB 1.713 30.477 28.738 0.043 0.000 1.250 40 Q HN 0.679 nan 8.270 nan 0.000 0.447 41 D N 3.693 124.118 120.400 0.042 0.000 2.351 41 D HA 0.125 4.764 4.640 -0.001 0.000 0.251 41 D C 0.365 176.703 176.300 0.063 0.000 1.137 41 D CA -0.094 53.934 54.000 0.046 0.000 0.879 41 D CB 1.016 41.839 40.800 0.039 0.000 1.181 41 D HN 0.615 nan 8.370 nan 0.000 0.448 42 I N 3.352 123.973 120.570 0.085 0.000 3.645 42 I HA 0.102 4.271 4.170 -0.001 0.000 0.300 42 I C 0.323 176.555 176.117 0.192 0.000 1.260 42 I CA 0.042 61.425 61.300 0.138 0.000 1.365 42 I CB -0.519 37.587 38.000 0.178 0.000 1.077 42 I HN 0.330 nan 8.210 nan 0.000 0.439 43 L N 1.441 122.751 121.223 0.145 0.000 2.280 43 L HA 0.413 4.752 4.340 -0.001 0.000 0.287 43 L C 0.046 176.993 176.870 0.128 0.000 1.023 43 L CA -0.373 54.562 54.840 0.159 0.000 0.819 43 L CB 1.008 43.116 42.059 0.081 0.000 1.212 43 L HN -0.029 nan 8.230 nan 0.000 0.420 44 E N 3.635 123.932 120.200 0.162 0.000 2.316 44 E HA 0.204 4.554 4.350 -0.001 0.000 0.275 44 E C -0.199 176.496 176.600 0.157 0.000 1.029 44 E CA 0.586 57.071 56.400 0.142 0.000 0.871 44 E CB 0.844 30.632 29.700 0.147 0.000 1.022 44 E HN 0.644 nan 8.360 nan 0.000 0.418 45 K N 2.494 122.961 120.400 0.111 0.000 2.521 45 K HA 0.213 4.533 4.320 -0.001 0.000 0.213 45 K C -0.436 176.210 176.600 0.076 0.000 1.223 45 K CA -0.315 56.036 56.287 0.107 0.000 1.013 45 K CB 0.759 33.298 32.500 0.065 0.000 1.017 45 K HN 0.187 nan 8.250 nan 0.000 0.591 46 K N 2.041 122.469 120.400 0.047 0.000 2.211 46 K HA 0.197 4.516 4.320 -0.001 0.000 0.275 46 K C -0.473 176.143 176.600 0.026 0.000 1.024 46 K CA -0.333 55.942 56.287 -0.021 0.000 0.887 46 K CB 1.123 33.606 32.500 -0.028 0.000 1.084 46 K HN 0.221 nan 8.250 nan 0.000 0.463 47 H N -0.582 118.502 119.070 0.024 0.000 2.812 47 H HA 0.381 4.936 4.556 -0.001 0.000 0.355 47 H C 0.276 175.602 175.328 -0.003 0.000 1.207 47 H CA -0.913 55.138 56.048 0.005 0.000 1.217 47 H CB 0.663 30.432 29.762 0.012 0.000 1.874 47 H HN 0.442 nan 8.280 nan 0.000 0.581 48 N N -0.849 117.982 118.700 0.219 0.000 2.187 48 N HA 0.135 4.875 4.740 -0.001 0.000 0.212 48 N C 1.031 176.648 175.510 0.178 0.000 1.152 48 N CA 0.059 53.177 53.050 0.114 0.000 0.872 48 N CB 0.287 38.797 38.487 0.038 0.000 1.025 48 N HN 1.154 nan 8.380 nan 0.000 0.514 49 G N -0.118 108.928 108.800 0.410 0.000 2.187 49 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.261 49 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.261 49 G C -0.133 174.802 174.900 0.057 0.000 1.000 49 G CA 0.957 46.187 45.100 0.217 0.000 0.718 49 G HN 0.572 nan 8.290 nan 0.000 0.519 50 K N -1.251 119.164 120.400 0.024 0.000 2.433 50 K HA 0.761 5.081 4.320 -0.001 0.000 0.252 50 K C 0.176 176.761 176.600 -0.025 0.000 1.015 50 K CA -1.059 55.216 56.287 -0.021 0.000 0.860 50 K CB 1.344 33.810 32.500 -0.057 0.000 1.359 50 K HN 0.084 nan 8.250 nan 0.000 0.452 51 L N 1.341 122.559 121.223 -0.009 0.000 2.312 51 L HA 0.402 4.742 4.340 -0.001 0.000 0.281 51 L C -0.200 176.703 176.870 0.056 0.000 1.070 51 L CA -0.702 54.181 54.840 0.071 0.000 0.805 51 L CB 0.970 43.117 42.059 0.146 0.000 1.174 51 L HN 0.763 nan 8.230 nan 0.000 0.434 52 c N 2.101 120.782 118.600 0.136 0.000 3.382 52 c HA 0.515 5.084 4.570 -0.001 0.000 0.082 52 c C -0.198 174.046 174.090 0.257 0.000 2.409 52 c CA -0.627 55.763 56.329 0.101 0.000 1.501 52 c CB 0.921 43.439 42.510 0.014 0.000 2.575 52 c HN 0.581 nan 8.230 nan 0.000 0.439 53 L N 2.053 123.411 121.223 0.226 0.000 2.441 53 L HA 0.329 4.668 4.340 -0.001 0.000 0.270 53 L C -1.329 175.596 176.870 0.091 0.000 0.973 53 L CA 0.009 54.934 54.840 0.142 0.000 0.842 53 L CB 1.332 43.486 42.059 0.159 0.000 1.239 53 L HN 0.614 nan 8.230 nan 0.000 0.406 54 D N 3.602 124.035 120.400 0.056 0.000 2.740 54 D HA -0.184 4.456 4.640 -0.001 0.000 0.231 54 D C 1.218 177.546 176.300 0.047 0.000 1.194 54 D CA 1.705 55.729 54.000 0.040 0.000 0.673 54 D CB -0.388 40.430 40.800 0.030 0.000 0.995 54 D HN 1.066 nan 8.370 nan 0.000 0.411 55 G N -1.248 107.585 108.800 0.055 0.000 2.203 55 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.263 55 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.263 55 G C 0.308 175.245 174.900 0.062 0.000 1.012 55 G CA 0.392 45.526 45.100 0.057 0.000 0.749 55 G HN 0.696 nan 8.290 nan 0.000 0.512 56 V N 0.412 120.371 119.914 0.076 0.000 2.444 56 V HA 0.371 4.490 4.120 -0.001 0.000 0.294 56 V C 0.654 176.795 176.094 0.078 0.000 1.022 56 V CA -1.205 61.136 62.300 0.067 0.000 0.850 56 V CB 1.686 33.543 31.823 0.056 0.000 0.992 56 V HN 0.375 nan 8.190 nan 0.000 0.426 57 K N 5.992 126.417 120.400 0.042 0.000 2.440 57 K HA 0.208 4.528 4.320 -0.001 0.000 0.270 57 K C -2.313 174.202 176.600 -0.142 0.000 0.980 57 K CA -0.939 55.334 56.287 -0.024 0.000 0.953 57 K CB 0.334 32.750 32.500 -0.139 0.000 0.925 57 K HN 0.417 nan 8.250 nan 0.000 0.497 58 P HA 0.060 nan 4.420 nan 0.000 0.276 58 P C -1.000 175.968 177.300 -0.554 0.000 1.261 58 P CA -0.592 62.077 63.100 -0.719 0.000 0.800 58 P CB 0.562 31.546 31.700 -1.194 0.000 1.066 59 L N 1.997 122.797 121.223 -0.705 0.000 2.255 59 L HA 0.370 4.709 4.340 -0.001 0.000 0.289 59 L C -0.387 176.047 176.870 -0.726 0.000 1.046 59 L CA -0.326 54.003 54.840 -0.852 0.000 0.816 59 L CB -0.765 40.392 42.059 -1.504 0.000 1.197 59 L HN 0.182 nan 8.230 nan 0.000 0.427 60 I N 6.555 126.781 120.570 -0.573 0.000 2.347 60 I HA 0.241 4.410 4.170 -0.001 0.000 0.283 60 I C -0.420 175.420 176.117 -0.462 0.000 1.058 60 I CA -0.272 60.764 61.300 -0.441 0.000 1.202 60 I CB 0.583 38.397 38.000 -0.310 0.000 1.386 60 I HN 0.419 nan 8.210 nan 0.000 0.475 61 L N 6.628 127.559 121.223 -0.486 0.000 2.367 61 L HA 0.321 4.660 4.340 -0.001 0.000 0.275 61 L C 1.095 177.784 176.870 -0.301 0.000 1.129 61 L CA -0.393 54.179 54.840 -0.447 0.000 0.839 61 L CB 0.519 42.311 42.059 -0.445 0.000 1.133 61 L HN 0.588 nan 8.230 nan 0.000 0.453 62 R N 1.052 121.391 120.500 -0.270 0.000 2.033 62 R HA 0.050 4.390 4.340 -0.001 0.000 0.219 62 R C 0.535 176.742 176.300 -0.155 0.000 1.223 62 R CA 0.639 56.616 56.100 -0.204 0.000 0.971 62 R CB -0.187 29.991 30.300 -0.204 0.000 0.855 62 R HN 0.488 nan 8.270 nan 0.000 0.452 63 D N -0.522 119.794 120.400 -0.140 0.000 2.424 63 D HA 0.199 4.839 4.640 -0.001 0.000 0.220 63 D C -0.650 175.600 176.300 -0.083 0.000 1.150 63 D CA -0.001 53.938 54.000 -0.101 0.000 0.831 63 D CB 0.280 41.026 40.800 -0.090 0.000 0.981 63 D HN 0.120 nan 8.370 nan 0.000 0.500 64 c N 0.905 119.445 118.600 -0.099 0.000 2.417 64 c HA 0.569 5.139 4.570 -0.001 0.000 0.324 64 c C 0.820 174.877 174.090 -0.055 0.000 1.240 64 c CA -1.144 55.150 56.329 -0.058 0.000 1.632 64 c CB 1.192 43.681 42.510 -0.035 0.000 2.241 64 c HN 0.280 nan 8.230 nan 0.000 0.499 65 S N 1.778 117.474 115.700 -0.007 0.000 2.600 65 S HA 0.266 4.735 4.470 -0.001 0.000 0.265 65 S C 0.992 175.634 174.600 0.070 0.000 1.325 65 S CA -0.477 57.737 58.200 0.024 0.000 1.002 65 S CB 0.563 63.794 63.200 0.053 0.000 0.921 65 S HN 0.538 nan 8.310 nan 0.000 0.554 66 V N 2.043 122.018 119.914 0.102 0.000 2.332 66 V HA -0.195 3.924 4.120 -0.001 0.000 0.248 66 V C 3.003 179.163 176.094 0.111 0.000 1.055 66 V CA 2.323 64.740 62.300 0.193 0.000 1.038 66 V CB -1.938 29.936 31.823 0.084 0.000 0.651 66 V HN 1.030 nan 8.190 nan 0.000 0.450 67 A N 0.773 123.579 122.820 -0.022 0.000 1.873 67 A HA -0.188 4.132 4.320 -0.001 0.000 0.218 67 A C 2.470 179.946 177.584 -0.180 0.000 1.193 67 A CA 2.283 54.091 52.037 -0.383 0.000 0.629 67 A CB -1.446 17.095 19.000 -0.765 0.000 0.826 67 A HN 0.547 nan 8.150 nan 0.000 0.447 68 G N -1.670 107.104 108.800 -0.044 0.000 2.442 68 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.219 68 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.219 68 G C 1.391 176.351 174.900 0.100 0.000 1.141 68 G CA 1.298 46.428 45.100 0.050 0.000 0.763 68 G HN 0.785 nan 8.290 nan 0.000 0.554 69 W N 0.983 122.228 121.300 -0.091 0.000 2.409 69 W HA 0.160 4.820 4.660 -0.001 0.000 0.299 69 W C 2.152 178.647 176.519 -0.040 0.000 1.203 69 W CA 0.867 58.161 57.345 -0.084 0.000 1.298 69 W CB -0.473 28.892 29.460 -0.158 0.000 1.127 69 W HN 0.117 nan 8.180 nan 0.000 0.528 70 L N 0.462 121.422 121.223 -0.438 0.000 2.023 70 L HA -0.058 4.281 4.340 -0.001 0.000 0.205 70 L C 1.345 178.075 176.870 -0.233 0.000 1.073 70 L CA 0.500 54.985 54.840 -0.591 0.000 0.745 70 L CB -1.028 40.756 42.059 -0.458 0.000 0.900 70 L HN -0.186 nan 8.230 nan 0.000 0.435 71 L N -0.094 120.975 121.223 -0.255 0.000 2.467 71 L HA 0.107 4.447 4.340 -0.001 0.000 0.270 71 L C 0.916 177.759 176.870 -0.045 0.000 1.205 71 L CA -0.241 54.413 54.840 -0.310 0.000 0.828 71 L CB 0.031 41.569 42.059 -0.868 0.000 1.101 71 L HN 0.049 nan 8.230 nan 0.000 0.479 72 G N 1.707 110.563 108.800 0.092 0.000 2.985 72 G HA2 -0.038 3.922 3.960 -0.001 0.000 0.282 72 G HA3 -0.038 3.922 3.960 -0.001 0.000 0.282 72 G C 0.229 175.278 174.900 0.248 0.000 0.791 72 G CA -0.366 44.831 45.100 0.161 0.000 1.934 72 G HN 0.644 nan 8.290 nan 0.000 0.563 73 N N 2.572 121.429 118.700 0.262 0.000 2.447 73 N HA 0.070 4.809 4.740 -0.001 0.000 0.263 73 N C -1.274 174.292 175.510 0.094 0.000 1.226 73 N CA -1.714 51.435 53.050 0.165 0.000 0.906 73 N CB 1.729 40.306 38.487 0.150 0.000 1.060 73 N HN 0.023 nan 8.380 nan 0.000 0.468 74 P HA -0.109 nan 4.420 nan 0.000 0.219 74 P C 1.283 178.607 177.300 0.040 0.000 1.146 74 P CA 1.469 64.683 63.100 0.190 0.000 0.808 74 P CB 0.214 32.065 31.700 0.253 0.000 0.779 75 M N -2.606 116.969 119.600 -0.042 0.000 2.394 75 M HA 0.021 4.501 4.480 -0.001 0.000 0.266 75 M C 1.209 177.475 176.300 -0.057 0.000 1.098 75 M CA 0.511 55.748 55.300 -0.104 0.000 1.149 75 M CB -1.159 31.382 32.600 -0.098 0.000 1.369 75 M HN -0.091 nan 8.290 nan 0.000 0.450 76 c N 2.428 121.025 118.600 -0.005 0.000 2.779 76 c HA 0.159 4.729 4.570 -0.001 0.000 0.334 76 c C 0.706 174.825 174.090 0.047 0.000 1.406 76 c CA -0.555 55.782 56.329 0.015 0.000 2.281 76 c CB 0.032 42.587 42.510 0.075 0.000 2.437 76 c HN 0.551 nan 8.230 nan 0.000 0.748 77 D N -0.895 119.541 120.400 0.060 0.000 2.614 77 D HA 0.291 4.930 4.640 -0.001 0.000 0.264 77 D C 0.148 176.571 176.300 0.205 0.000 1.092 77 D CA -0.610 53.465 54.000 0.126 0.000 1.071 77 D CB 0.273 41.142 40.800 0.115 0.000 1.443 77 D HN 0.609 nan 8.370 nan 0.000 0.528 78 E N -0.366 119.962 120.200 0.214 0.000 2.400 78 E HA 0.003 4.353 4.350 -0.001 0.000 0.195 78 E C 0.586 177.377 176.600 0.319 0.000 1.012 78 E CA -0.352 56.191 56.400 0.240 0.000 0.875 78 E CB -0.253 29.511 29.700 0.105 0.000 0.859 78 E HN 0.381 nan 8.360 nan 0.000 0.498 79 F N 3.194 123.192 119.950 0.081 0.000 2.447 79 F HA -0.007 4.520 4.527 -0.001 0.000 0.339 79 F C -0.065 175.749 175.800 0.024 0.000 1.196 79 F CA -0.561 57.465 58.000 0.044 0.000 0.969 79 F CB -0.134 38.873 39.000 0.011 0.000 1.106 79 F HN -0.122 nan 8.300 nan 0.000 0.594 80 I N 4.307 125.219 120.570 0.570 0.000 2.992 80 I HA -0.012 4.158 4.170 -0.001 0.000 0.314 80 I C -0.480 175.788 176.117 0.252 0.000 1.455 80 I CA -0.602 60.909 61.300 0.351 0.000 0.804 80 I CB -0.835 37.213 38.000 0.081 0.000 2.010 80 I HN 0.234 nan 8.210 nan 0.000 0.716 81 N N 4.692 123.472 118.700 0.134 0.000 2.416 81 N HA 0.409 5.148 4.740 -0.001 0.000 0.271 81 N C -1.087 174.439 175.510 0.027 0.000 1.245 81 N CA -0.107 52.984 53.050 0.068 0.000 0.940 81 N CB 0.626 39.082 38.487 -0.052 0.000 1.175 81 N HN 0.355 nan 8.380 nan 0.000 0.483 82 P HA 0.217 nan 4.420 nan 0.000 0.489 82 P C -0.741 176.568 177.300 0.015 0.000 1.217 82 P CA 0.211 63.347 63.100 0.060 0.000 2.035 82 P CB 1.635 33.326 31.700 -0.014 0.000 1.397 83 E N 0.229 120.465 120.200 0.060 0.000 2.375 83 E HA 0.501 4.850 4.350 -0.001 0.000 0.280 83 E C -2.000 174.638 176.600 0.064 0.000 0.972 83 E CA -0.771 55.571 56.400 -0.098 0.000 0.782 83 E CB 1.695 31.372 29.700 -0.039 0.000 1.229 83 E HN 0.034 nan 8.360 nan 0.000 0.439 84 W N 1.586 122.818 121.300 -0.114 0.000 3.005 84 W HA 0.499 5.158 4.660 -0.001 0.000 0.343 84 W C -0.303 176.147 176.519 -0.116 0.000 1.243 84 W CA -0.107 57.139 57.345 -0.165 0.000 1.186 84 W CB 0.370 29.665 29.460 -0.276 0.000 1.453 84 W HN 0.337 nan 8.180 nan 0.000 0.575 85 S N -0.459 115.348 115.700 0.180 0.000 2.514 85 S HA 0.347 4.817 4.470 -0.001 0.000 0.223 85 S C -0.209 174.581 174.600 0.317 0.000 1.046 85 S CA 0.781 59.087 58.200 0.178 0.000 0.914 85 S CB -0.222 63.105 63.200 0.211 0.000 0.807 85 S HN 0.918 nan 8.310 nan 0.000 0.497 86 Y N -1.058 119.338 120.300 0.161 0.000 2.656 86 Y HA 0.762 5.311 4.550 -0.001 0.000 0.334 86 Y C -1.568 174.300 175.900 -0.053 0.000 1.179 86 Y CA -1.795 56.344 58.100 0.066 0.000 1.050 86 Y CB 0.570 39.022 38.460 -0.014 0.000 1.308 86 Y HN -0.052 nan 8.280 nan 0.000 0.456 87 I N 2.276 122.800 120.570 -0.077 0.000 2.437 87 I HA 0.566 4.735 4.170 -0.001 0.000 0.298 87 I C -0.909 175.094 176.117 -0.191 0.000 0.984 87 I CA -1.304 59.787 61.300 -0.348 0.000 1.214 87 I CB 1.974 39.747 38.000 -0.377 0.000 1.365 87 I HN 0.500 nan 8.210 nan 0.000 0.469 88 V N 5.346 125.084 119.914 -0.292 0.000 2.350 88 V HA 0.339 4.459 4.120 -0.001 0.000 0.285 88 V C -0.173 175.796 176.094 -0.208 0.000 1.014 88 V CA -0.674 61.527 62.300 -0.166 0.000 0.831 88 V CB 1.093 32.850 31.823 -0.109 0.000 1.000 88 V HN 0.678 nan 8.190 nan 0.000 0.433 89 E N 3.187 123.291 120.200 -0.160 0.000 2.214 89 E HA 0.458 4.807 4.350 -0.001 0.000 0.274 89 E C -0.369 176.166 176.600 -0.108 0.000 0.977 89 E CA -0.788 55.524 56.400 -0.147 0.000 0.827 89 E CB 2.031 31.657 29.700 -0.123 0.000 1.130 89 E HN 0.537 nan 8.360 nan 0.000 0.394 90 K N 0.498 120.839 120.400 -0.098 0.000 2.132 90 K HA 0.149 4.469 4.320 -0.001 0.000 0.240 90 K C 0.992 177.559 176.600 -0.056 0.000 1.036 90 K CA 0.056 56.299 56.287 -0.073 0.000 0.888 90 K CB 0.479 32.937 32.500 -0.070 0.000 1.071 90 K HN 0.573 nan 8.250 nan 0.000 0.502 91 A N 1.583 124.378 122.820 -0.043 0.000 1.851 91 A HA -0.146 4.174 4.320 -0.001 0.000 0.216 91 A C 0.505 178.074 177.584 -0.025 0.000 1.195 91 A CA 1.520 53.538 52.037 -0.030 0.000 0.622 91 A CB -0.187 18.800 19.000 -0.022 0.000 0.831 91 A HN 0.710 nan 8.150 nan 0.000 0.444 92 N N 0.492 119.176 118.700 -0.026 0.000 2.790 92 N HA 0.290 5.029 4.740 -0.001 0.000 0.256 92 N C -3.098 172.397 175.510 -0.025 0.000 1.409 92 N CA -1.004 52.035 53.050 -0.019 0.000 0.799 92 N CB 0.894 39.373 38.487 -0.014 0.000 1.170 92 N HN 0.234 nan 8.380 nan 0.000 0.507 93 P HA -0.002 nan 4.420 nan 0.000 0.265 93 P C 1.209 178.493 177.300 -0.027 0.000 1.187 93 P CA -0.165 62.912 63.100 -0.038 0.000 0.766 93 P CB 1.357 33.033 31.700 -0.039 0.000 0.820 94 V N 1.114 121.008 119.914 -0.034 0.000 2.719 94 V HA -0.083 4.037 4.120 -0.001 0.000 0.252 94 V C 0.593 176.675 176.094 -0.021 0.000 1.065 94 V CA 1.360 63.644 62.300 -0.028 0.000 1.086 94 V CB -1.077 30.724 31.823 -0.035 0.000 0.700 94 V HN 0.524 nan 8.190 nan 0.000 0.467 95 N N 0.666 119.353 118.700 -0.021 0.000 2.417 95 N HA 0.460 5.199 4.740 -0.001 0.000 0.274 95 N C -0.714 174.803 175.510 0.013 0.000 0.987 95 N CA -0.351 52.694 53.050 -0.007 0.000 0.912 95 N CB 1.321 39.798 38.487 -0.016 0.000 1.177 95 N HN 0.158 nan 8.380 nan 0.000 0.490 96 L N 2.653 123.948 121.223 0.121 0.000 2.623 96 L HA 0.007 4.346 4.340 -0.001 0.000 0.281 96 L C 1.591 178.584 176.870 0.204 0.000 1.150 96 L CA -0.560 54.448 54.840 0.280 0.000 0.965 96 L CB -0.514 41.698 42.059 0.255 0.000 1.303 96 L HN 0.822 nan 8.230 nan 0.000 0.467 97 c N 2.050 120.716 118.600 0.111 0.000 2.393 97 c HA -0.230 4.340 4.570 -0.001 0.000 0.276 97 c C 1.342 175.465 174.090 0.055 0.000 1.215 97 c CA 0.016 56.339 56.329 -0.009 0.000 1.743 97 c CB -0.898 41.517 42.510 -0.159 0.000 2.044 97 c HN 0.603 nan 8.230 nan 0.000 0.464 98 Y N 4.981 125.266 120.300 -0.025 0.000 2.402 98 Y HA 0.421 4.971 4.550 -0.001 0.000 0.333 98 Y C -1.876 174.149 175.900 0.208 0.000 1.076 98 Y CA -2.498 55.677 58.100 0.125 0.000 1.299 98 Y CB 0.437 39.022 38.460 0.209 0.000 1.197 98 Y HN 0.286 nan 8.280 nan 0.000 0.517 99 P HA 0.384 nan 4.420 nan 0.000 0.272 99 P C -0.161 177.216 177.300 0.128 0.000 1.223 99 P CA 0.297 63.392 63.100 -0.009 0.000 0.784 99 P CB 1.548 33.175 31.700 -0.122 0.000 0.923 100 G N 0.462 109.346 108.800 0.139 0.000 2.367 100 G HA2 0.265 4.224 3.960 -0.001 0.000 0.272 100 G HA3 0.265 4.224 3.960 -0.001 0.000 0.272 100 G C -2.141 172.837 174.900 0.130 0.000 1.271 100 G CA -0.347 44.853 45.100 0.167 0.000 0.893 100 G HN 0.538 nan 8.290 nan 0.000 0.485 101 D N -1.080 119.393 120.400 0.121 0.000 2.596 101 D HA 0.690 5.329 4.640 -0.001 0.000 0.234 101 D C -1.831 174.525 176.300 0.093 0.000 1.181 101 D CA -0.286 53.763 54.000 0.082 0.000 0.856 101 D CB 2.763 43.577 40.800 0.023 0.000 1.498 101 D HN 0.260 nan 8.370 nan 0.000 0.446 102 F N 1.721 121.615 119.950 -0.094 0.000 2.539 102 F HA 0.333 4.860 4.527 -0.001 0.000 0.318 102 F C -0.279 175.473 175.800 -0.079 0.000 1.135 102 F CA -0.803 57.126 58.000 -0.119 0.000 0.915 102 F CB 1.447 40.261 39.000 -0.310 0.000 1.176 102 F HN 0.119 nan 8.300 nan 0.000 0.440 103 N N 3.449 122.110 118.700 -0.064 0.000 2.499 103 N HA 0.203 4.943 4.740 -0.001 0.000 0.281 103 N C -0.707 175.001 175.510 0.331 0.000 1.098 103 N CA 0.215 53.228 53.050 -0.062 0.000 0.979 103 N CB 0.560 38.709 38.487 -0.563 0.000 1.121 103 N HN 0.579 nan 8.380 nan 0.000 0.466 104 D N 1.561 122.145 120.400 0.305 0.000 2.708 104 D HA -0.265 4.374 4.640 -0.001 0.000 0.236 104 D C 0.297 176.963 176.300 0.609 0.000 1.146 104 D CA 0.442 54.705 54.000 0.438 0.000 0.662 104 D CB -0.999 40.066 40.800 0.442 0.000 1.059 104 D HN 0.546 nan 8.370 nan 0.000 0.428 105 Y N 0.840 121.334 120.300 0.324 0.000 2.114 105 Y HA -0.191 4.358 4.550 -0.001 0.000 0.284 105 Y C 2.028 177.942 175.900 0.023 0.000 1.143 105 Y CA 2.342 60.520 58.100 0.131 0.000 1.135 105 Y CB -0.152 38.311 38.460 0.005 0.000 0.980 105 Y HN 0.025 nan 8.280 nan 0.000 0.499 106 E N 0.297 120.480 120.200 -0.028 0.000 2.049 106 E HA -0.209 4.141 4.350 -0.001 0.000 0.198 106 E C 2.139 178.729 176.600 -0.016 0.000 1.007 106 E CA 1.754 58.079 56.400 -0.125 0.000 0.809 106 E CB -0.290 29.389 29.700 -0.034 0.000 0.749 106 E HN 0.426 nan 8.360 nan 0.000 0.450 107 E N 0.149 120.424 120.200 0.125 0.000 2.085 107 E HA -0.190 4.159 4.350 -0.001 0.000 0.194 107 E C 2.162 178.863 176.600 0.170 0.000 0.994 107 E CA 0.688 57.211 56.400 0.204 0.000 0.801 107 E CB -0.344 29.548 29.700 0.320 0.000 0.743 107 E HN 0.177 nan 8.360 nan 0.000 0.453 108 L N 1.742 123.003 121.223 0.063 0.000 2.017 108 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 108 L C 2.060 178.781 176.870 -0.248 0.000 1.073 108 L CA 1.913 56.522 54.840 -0.384 0.000 0.745 108 L CB -0.379 41.164 42.059 -0.861 0.000 0.894 108 L HN -0.053 nan 8.230 nan 0.000 0.432 109 K N -1.296 118.940 120.400 -0.273 0.000 2.052 109 K HA -0.335 3.985 4.320 -0.001 0.000 0.215 109 K C 2.228 178.778 176.600 -0.082 0.000 1.053 109 K CA 2.169 58.308 56.287 -0.246 0.000 0.934 109 K CB -0.618 31.644 32.500 -0.397 0.000 0.717 109 K HN 0.509 nan 8.250 nan 0.000 0.450 110 H N 0.524 119.534 119.070 -0.099 0.000 2.321 110 H HA -0.097 4.459 4.556 -0.001 0.000 0.300 110 H C 1.900 177.230 175.328 0.003 0.000 1.087 110 H CA 1.457 57.486 56.048 -0.032 0.000 1.319 110 H CB -0.171 29.589 29.762 -0.003 0.000 1.379 110 H HN 0.079 nan 8.280 nan 0.000 0.501 111 L N 0.105 121.364 121.223 0.059 0.000 2.129 111 L HA -0.126 4.214 4.340 -0.001 0.000 0.212 111 L C 1.773 178.634 176.870 -0.014 0.000 1.087 111 L CA 1.564 56.420 54.840 0.027 0.000 0.757 111 L CB -0.485 41.603 42.059 0.049 0.000 0.896 111 L HN 0.423 nan 8.230 nan 0.000 0.434 112 L N -1.165 120.057 121.223 -0.002 0.000 2.558 112 L HA 0.002 4.342 4.340 -0.001 0.000 0.225 112 L C 2.383 179.403 176.870 0.251 0.000 1.128 112 L CA 0.690 55.604 54.840 0.123 0.000 0.868 112 L CB -0.336 41.809 42.059 0.144 0.000 1.006 112 L HN 0.399 nan 8.230 nan 0.000 0.454 113 S N 0.082 115.823 115.700 0.069 0.000 2.400 113 S HA -0.211 4.258 4.470 -0.001 0.000 0.232 113 S C 1.150 175.893 174.600 0.239 0.000 1.025 113 S CA 0.660 58.919 58.200 0.098 0.000 0.993 113 S CB -0.135 63.012 63.200 -0.088 0.000 0.808 113 S HN 0.468 nan 8.310 nan 0.000 0.478 114 R N -0.039 120.490 120.500 0.049 0.000 2.515 114 R HA 0.578 4.917 4.340 -0.001 0.000 0.291 114 R C -2.059 174.024 176.300 -0.362 0.000 1.046 114 R CA -0.648 55.381 56.100 -0.120 0.000 0.914 114 R CB 1.008 31.274 30.300 -0.057 0.000 1.191 114 R HN 0.205 nan 8.270 nan 0.000 0.435 115 I N 3.840 123.923 120.570 -0.812 0.000 2.619 115 I HA 0.154 4.323 4.170 -0.001 0.000 0.292 115 I C 0.265 176.045 176.117 -0.562 0.000 1.100 115 I CA -0.741 60.091 61.300 -0.780 0.000 1.043 115 I CB 2.124 39.336 38.000 -1.314 0.000 1.239 115 I HN 0.779 nan 8.210 nan 0.000 0.420 116 N N 3.186 121.729 118.700 -0.263 0.000 2.290 116 N HA -0.013 4.727 4.740 -0.001 0.000 0.179 116 N C 0.080 175.584 175.510 -0.010 0.000 1.016 116 N CA 1.134 54.117 53.050 -0.112 0.000 0.871 116 N CB 0.435 38.901 38.487 -0.036 0.000 0.987 116 N HN 0.601 nan 8.380 nan 0.000 0.431 117 H N -1.540 117.469 119.070 -0.103 0.000 3.038 117 H HA 0.299 4.854 4.556 -0.001 0.000 0.362 117 H C -1.947 173.439 175.328 0.096 0.000 1.167 117 H CA -0.656 55.389 56.048 -0.005 0.000 1.197 117 H CB 0.805 30.576 29.762 0.015 0.000 1.840 117 H HN -0.011 nan 8.280 nan 0.000 0.540 118 F N 3.095 122.776 119.950 -0.448 0.000 2.604 118 F HA 0.372 4.898 4.527 -0.001 0.000 0.316 118 F C -1.633 174.067 175.800 -0.167 0.000 1.136 118 F CA -0.313 57.599 58.000 -0.146 0.000 0.989 118 F CB 1.673 40.641 39.000 -0.054 0.000 1.258 118 F HN 0.661 nan 8.300 nan 0.000 0.451 119 E N 5.179 125.196 120.200 -0.305 0.000 2.363 119 E HA 0.244 4.593 4.350 -0.001 0.000 0.281 119 E C -1.995 174.531 176.600 -0.122 0.000 0.953 119 E CA -0.890 55.439 56.400 -0.118 0.000 0.778 119 E CB 2.103 31.801 29.700 -0.004 0.000 1.220 119 E HN 0.629 nan 8.360 nan 0.000 0.431 120 K N 5.077 125.455 120.400 -0.037 0.000 2.211 120 K HA 0.394 4.714 4.320 -0.001 0.000 0.275 120 K C -0.885 175.677 176.600 -0.065 0.000 1.024 120 K CA -0.584 55.631 56.287 -0.120 0.000 0.887 120 K CB 0.688 33.147 32.500 -0.068 0.000 1.084 120 K HN 0.410 nan 8.250 nan 0.000 0.463 121 I N 3.548 124.063 120.570 -0.092 0.000 2.509 121 I HA 0.134 4.304 4.170 -0.001 0.000 0.293 121 I C 0.040 176.170 176.117 0.020 0.000 1.020 121 I CA -0.609 60.687 61.300 -0.007 0.000 1.088 121 I CB 1.877 39.852 38.000 -0.040 0.000 1.267 121 I HN 0.694 nan 8.210 nan 0.000 0.430 122 Q N 4.383 124.194 119.800 0.019 0.000 2.325 122 Q HA 0.083 4.422 4.340 -0.001 0.000 0.256 122 Q C 0.344 176.168 176.000 -0.294 0.000 1.142 122 Q CA -0.104 55.549 55.803 -0.250 0.000 0.902 122 Q CB 0.711 29.296 28.738 -0.255 0.000 1.350 122 Q HN 0.501 nan 8.270 nan 0.000 0.449 123 I N 4.765 125.117 120.570 -0.362 0.000 2.296 123 I HA -0.028 4.141 4.170 -0.001 0.000 0.242 123 I C 1.011 176.914 176.117 -0.357 0.000 1.087 123 I CA 0.966 61.973 61.300 -0.488 0.000 1.393 123 I CB 0.087 37.763 38.000 -0.541 0.000 1.093 123 I HN 0.647 nan 8.210 nan 0.000 0.421 124 I N -2.811 117.601 120.570 -0.264 0.000 2.892 124 I HA 0.279 4.449 4.170 -0.001 0.000 0.306 124 I C 1.281 177.260 176.117 -0.230 0.000 1.078 124 I CA -0.310 60.859 61.300 -0.218 0.000 1.032 124 I CB 1.813 39.729 38.000 -0.140 0.000 1.229 124 I HN 0.198 nan 8.210 nan 0.000 0.435 125 S N 1.747 117.452 115.700 0.008 0.000 2.503 125 S HA -0.308 4.162 4.470 -0.001 0.000 0.350 125 S C 1.176 175.740 174.600 -0.060 0.000 1.001 125 S CA 1.732 59.939 58.200 0.011 0.000 1.095 125 S CB -2.022 61.174 63.200 -0.006 0.000 0.616 125 S HN 1.032 nan 8.310 nan 0.000 0.522 126 S N -1.762 113.796 115.700 -0.236 0.000 2.575 126 S HA 0.207 4.676 4.470 -0.001 0.000 0.215 126 S C -0.030 174.331 174.600 -0.399 0.000 0.966 126 S CA -0.672 57.317 58.200 -0.352 0.000 0.911 126 S CB -0.658 62.241 63.200 -0.502 0.000 0.780 126 S HN 0.715 nan 8.310 nan 0.000 0.514 127 W N 3.543 124.828 121.300 -0.025 0.000 2.085 127 W HA 0.407 5.066 4.660 -0.001 0.000 0.392 127 W C 1.538 178.063 176.519 0.010 0.000 0.862 127 W CA -0.496 56.848 57.345 -0.001 0.000 1.542 127 W CB 0.182 29.626 29.460 -0.025 0.000 1.672 127 W HN 0.367 nan 8.180 nan 0.000 0.309 128 S N -0.212 115.582 115.700 0.156 0.000 2.371 128 S HA -0.154 4.316 4.470 -0.001 0.000 0.224 128 S C 1.590 176.233 174.600 0.071 0.000 1.029 128 S CA 1.182 59.429 58.200 0.079 0.000 0.978 128 S CB -0.505 62.710 63.200 0.025 0.000 0.833 128 S HN 0.298 nan 8.310 nan 0.000 0.466 129 S N 0.406 116.159 115.700 0.089 0.000 2.583 129 S HA 0.430 4.900 4.470 -0.001 0.000 0.239 129 S C -0.395 174.010 174.600 -0.326 0.000 0.966 129 S CA -0.794 57.360 58.200 -0.077 0.000 0.973 129 S CB -0.411 62.727 63.200 -0.104 0.000 0.794 129 S HN 0.640 nan 8.310 nan 0.000 0.463 130 H N 0.246 119.299 119.070 -0.029 0.000 2.946 130 H HA 0.534 5.089 4.556 -0.001 0.000 0.365 130 H C -0.834 174.436 175.328 -0.096 0.000 1.197 130 H CA -0.836 55.121 56.048 -0.151 0.000 1.131 130 H CB 0.714 30.287 29.762 -0.315 0.000 1.849 130 H HN 0.016 nan 8.280 nan 0.000 0.555 131 E N 1.015 121.202 120.200 -0.021 0.000 2.105 131 E HA 0.301 4.650 4.350 -0.001 0.000 0.285 131 E C -0.281 176.250 176.600 -0.114 0.000 1.055 131 E CA -0.333 56.027 56.400 -0.066 0.000 0.843 131 E CB 1.162 30.795 29.700 -0.111 0.000 1.067 131 E HN 0.683 nan 8.360 nan 0.000 0.398 132 A N 4.969 127.751 122.820 -0.063 0.000 2.640 132 A HA 0.157 4.476 4.320 -0.001 0.000 0.282 132 A C 1.370 178.905 177.584 -0.083 0.000 1.357 132 A CA -0.233 51.753 52.037 -0.085 0.000 0.946 132 A CB -0.540 18.509 19.000 0.081 0.000 1.065 132 A HN 0.852 nan 8.150 nan 0.000 0.541 133 L N -2.145 118.961 121.223 -0.195 0.000 5.321 133 L HA -0.308 4.031 4.340 -0.001 0.000 0.455 133 L C 1.556 178.171 176.870 -0.425 0.000 1.009 133 L CA 1.086 55.768 54.840 -0.264 0.000 0.944 133 L CB -1.488 40.407 42.059 -0.273 0.000 1.536 133 L HN 0.639 nan 8.230 nan 0.000 0.777 134 G N 1.119 109.588 108.800 -0.551 0.000 2.661 134 G HA2 0.379 4.338 3.960 -0.001 0.000 0.292 134 G HA3 0.379 4.338 3.960 -0.001 0.000 0.292 134 G C -0.384 174.203 174.900 -0.521 0.000 0.781 134 G CA 0.139 44.659 45.100 -0.967 0.000 1.860 134 G HN 0.017 nan 8.290 nan 0.000 0.512 135 V N 1.221 120.885 119.914 -0.417 0.000 2.932 135 V HA 0.777 4.897 4.120 -0.001 0.000 0.307 135 V C -0.250 175.884 176.094 0.067 0.000 1.147 135 V CA -0.540 61.735 62.300 -0.042 0.000 0.951 135 V CB 2.449 34.244 31.823 -0.047 0.000 1.031 135 V HN 0.936 nan 8.190 nan 0.000 0.426 136 S N 1.661 117.506 115.700 0.243 0.000 2.618 136 S HA 0.451 4.920 4.470 -0.001 0.000 0.277 136 S C 0.849 175.576 174.600 0.213 0.000 1.138 136 S CA 0.185 58.545 58.200 0.267 0.000 0.844 136 S CB 2.013 65.502 63.200 0.481 0.000 1.127 136 S HN 1.175 nan 8.310 nan 0.000 0.474 137 S N 1.411 117.213 115.700 0.171 0.000 2.481 137 S HA 0.079 4.548 4.470 -0.001 0.000 0.231 137 S C 1.949 176.620 174.600 0.117 0.000 0.996 137 S CA 0.619 58.892 58.200 0.121 0.000 0.942 137 S CB -0.837 62.415 63.200 0.086 0.000 0.768 137 S HN 1.209 nan 8.310 nan 0.000 0.520 138 A N 0.517 123.436 122.820 0.164 0.000 2.019 138 A HA 0.008 4.327 4.320 -0.001 0.000 0.219 138 A C 1.403 179.036 177.584 0.081 0.000 1.164 138 A CA 1.018 53.127 52.037 0.121 0.000 0.644 138 A CB -0.925 18.167 19.000 0.153 0.000 0.805 138 A HN 0.680 nan 8.150 nan 0.000 0.449 139 c N 1.299 119.959 118.600 0.100 0.000 2.627 139 c HA 0.372 4.941 4.570 -0.001 0.000 0.369 139 c C -2.601 171.526 174.090 0.061 0.000 1.246 139 c CA -1.795 54.543 56.329 0.014 0.000 1.663 139 c CB -0.403 42.056 42.510 -0.085 0.000 1.778 139 c HN 0.380 nan 8.230 nan 0.000 0.516 140 P HA 0.032 nan 4.420 nan 0.000 0.276 140 P C -0.183 177.161 177.300 0.074 0.000 1.235 140 P CA 0.476 63.617 63.100 0.068 0.000 0.772 140 P CB 1.141 32.861 31.700 0.033 0.000 0.871 141 Y N 4.014 124.326 120.300 0.019 0.000 2.362 141 Y HA 0.078 4.628 4.550 -0.001 0.000 0.258 141 Y C 1.512 177.421 175.900 0.014 0.000 1.048 141 Y CA 1.017 59.127 58.100 0.016 0.000 1.070 141 Y CB 0.239 38.716 38.460 0.027 0.000 1.028 141 Y HN 0.263 nan 8.280 nan 0.000 0.475 142 Q N 0.370 120.379 119.800 0.350 0.000 2.553 142 Q HA 0.276 4.615 4.340 -0.001 0.000 0.395 142 Q C 0.260 176.322 176.000 0.103 0.000 0.971 142 Q CA 0.298 56.196 55.803 0.159 0.000 1.090 142 Q CB 0.853 29.757 28.738 0.277 0.000 1.328 142 Q HN 0.904 nan 8.270 nan 0.000 0.413 143 G N 0.816 109.658 108.800 0.071 0.000 2.527 143 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.218 143 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.218 143 G C 0.311 175.253 174.900 0.071 0.000 1.177 143 G CA -0.509 44.624 45.100 0.055 0.000 0.695 143 G HN 0.303 nan 8.290 nan 0.000 0.517 144 K N 2.278 122.735 120.400 0.096 0.000 2.448 144 K HA 0.408 4.728 4.320 -0.001 0.000 0.278 144 K C 1.098 177.764 176.600 0.110 0.000 1.009 144 K CA 0.631 56.971 56.287 0.088 0.000 0.995 144 K CB 0.850 33.399 32.500 0.081 0.000 0.917 144 K HN 0.657 nan 8.250 nan 0.000 0.481 145 S N 1.164 116.916 115.700 0.087 0.000 2.632 145 S HA 0.407 4.877 4.470 -0.001 0.000 0.267 145 S C 0.209 174.879 174.600 0.118 0.000 1.276 145 S CA -0.321 57.941 58.200 0.104 0.000 0.998 145 S CB 1.728 64.981 63.200 0.089 0.000 0.953 145 S HN 0.698 nan 8.310 nan 0.000 0.547 146 S N 0.535 116.327 115.700 0.155 0.000 2.979 146 S HA 0.717 5.187 4.470 -0.001 0.000 0.302 146 S C -2.023 172.748 174.600 0.286 0.000 1.250 146 S CA -0.600 57.711 58.200 0.184 0.000 1.148 146 S CB 0.007 63.315 63.200 0.181 0.000 1.409 146 S HN 1.424 nan 8.310 nan 0.000 0.517 147 F N 0.076 120.045 119.950 0.032 0.000 2.799 147 F HA 0.543 5.070 4.527 -0.001 0.000 0.316 147 F C -1.717 174.076 175.800 -0.011 0.000 1.155 147 F CA -1.183 56.796 58.000 -0.036 0.000 0.916 147 F CB 0.418 39.488 39.000 0.116 0.000 1.294 147 F HN 0.685 nan 8.300 nan 0.000 0.447 148 F N 4.456 124.046 119.950 -0.599 0.000 2.604 148 F HA 0.037 4.563 4.527 -0.001 0.000 0.390 148 F C 1.679 177.494 175.800 0.024 0.000 1.053 148 F CA 0.429 58.232 58.000 -0.327 0.000 1.256 148 F CB 0.285 38.959 39.000 -0.544 0.000 0.996 148 F HN 0.380 nan 8.300 nan 0.000 0.564 149 R N 1.680 122.326 120.500 0.244 0.000 2.119 149 R HA -0.066 4.273 4.340 -0.001 0.000 0.222 149 R C 0.941 177.408 176.300 0.279 0.000 1.088 149 R CA 0.885 57.124 56.100 0.232 0.000 0.984 149 R CB -0.131 30.265 30.300 0.159 0.000 0.884 149 R HN 0.581 nan 8.270 nan 0.000 0.447 150 N N 0.368 119.209 118.700 0.235 0.000 2.362 150 N HA 0.045 4.784 4.740 -0.001 0.000 0.204 150 N C -0.501 175.151 175.510 0.237 0.000 1.166 150 N CA 0.220 53.441 53.050 0.285 0.000 0.831 150 N CB 1.002 39.571 38.487 0.136 0.000 1.008 150 N HN -0.077 nan 8.380 nan 0.000 0.472 151 V N 0.083 120.148 119.914 0.251 0.000 3.077 151 V HA 0.336 4.455 4.120 -0.001 0.000 0.299 151 V C -1.367 174.920 176.094 0.320 0.000 1.276 151 V CA -0.742 61.696 62.300 0.230 0.000 0.993 151 V CB 2.777 34.729 31.823 0.214 0.000 1.076 151 V HN -0.266 nan 8.190 nan 0.000 0.434 152 V N 3.925 123.938 119.914 0.165 0.000 2.555 152 V HA 0.484 4.603 4.120 -0.001 0.000 0.302 152 V C -1.082 175.014 176.094 0.004 0.000 1.038 152 V CA -0.618 61.737 62.300 0.091 0.000 0.887 152 V CB 2.000 33.785 31.823 -0.063 0.000 0.991 152 V HN 0.884 nan 8.190 nan 0.000 0.434 153 W N 6.841 127.953 121.300 -0.313 0.000 2.295 153 W HA 0.598 5.258 4.660 -0.001 0.000 0.333 153 W C -0.877 175.427 176.519 -0.357 0.000 0.990 153 W CA -1.672 55.404 57.345 -0.450 0.000 1.453 153 W CB 0.323 29.237 29.460 -0.910 0.000 1.263 153 W HN 0.441 nan 8.180 nan 0.000 0.380 154 L N 7.001 128.207 121.223 -0.029 0.000 2.380 154 L HA 0.287 4.626 4.340 -0.001 0.000 0.273 154 L C 0.016 176.912 176.870 0.044 0.000 1.138 154 L CA -0.528 54.205 54.840 -0.178 0.000 0.832 154 L CB 0.405 42.209 42.059 -0.425 0.000 1.124 154 L HN 0.125 nan 8.230 nan 0.000 0.454 155 I N 2.321 122.844 120.570 -0.077 0.000 2.846 155 I HA 0.250 4.420 4.170 -0.001 0.000 0.307 155 I C -0.146 176.011 176.117 0.066 0.000 1.053 155 I CA -0.876 60.395 61.300 -0.048 0.000 1.050 155 I CB 2.007 39.813 38.000 -0.322 0.000 1.239 155 I HN 0.497 nan 8.210 nan 0.000 0.439 156 K N 3.865 124.355 120.400 0.149 0.000 2.485 156 K HA 0.131 4.450 4.320 -0.001 0.000 0.277 156 K C -0.489 176.091 176.600 -0.033 0.000 0.990 156 K CA -0.098 56.259 56.287 0.116 0.000 0.994 156 K CB 0.804 33.394 32.500 0.149 0.000 0.906 156 K HN 0.470 nan 8.250 nan 0.000 0.488 157 K N 2.646 122.996 120.400 -0.084 0.000 2.156 157 K HA 0.097 4.417 4.320 -0.001 0.000 0.254 157 K C -0.250 176.307 176.600 -0.072 0.000 0.950 157 K CA -0.493 55.739 56.287 -0.091 0.000 0.849 157 K CB 0.861 33.289 32.500 -0.121 0.000 1.100 157 K HN 0.877 nan 8.250 nan 0.000 0.434 158 N N 0.084 118.750 118.700 -0.057 0.000 1.129 158 N HA -0.280 4.460 4.740 -0.001 0.000 0.117 158 N C -0.744 174.747 175.510 -0.032 0.000 0.722 158 N CA 1.991 55.015 53.050 -0.042 0.000 0.850 158 N CB -0.818 37.646 38.487 -0.038 0.000 1.124 158 N HN 0.494 nan 8.380 nan 0.000 0.607 159 S N 0.047 115.735 115.700 -0.019 0.000 2.256 159 S HA 0.516 4.985 4.470 -0.001 0.000 0.210 159 S C -1.105 173.504 174.600 0.016 0.000 1.329 159 S CA -0.331 57.867 58.200 -0.003 0.000 1.267 159 S CB 0.324 63.522 63.200 -0.003 0.000 1.086 159 S HN 0.490 nan 8.310 nan 0.000 0.468 160 T N 0.487 115.053 114.554 0.018 0.000 2.932 160 T HA 0.441 4.790 4.350 -0.001 0.000 0.318 160 T C -1.493 173.248 174.700 0.068 0.000 1.265 160 T CA -0.554 61.566 62.100 0.033 0.000 1.036 160 T CB 1.481 70.335 68.868 -0.023 0.000 1.209 160 T HN 0.273 nan 8.240 nan 0.000 0.484 161 Y N 2.376 122.668 120.300 -0.014 0.000 2.609 161 Y HA 0.414 4.963 4.550 -0.001 0.000 0.350 161 Y C -2.826 173.104 175.900 0.050 0.000 1.050 161 Y CA -2.175 55.938 58.100 0.022 0.000 1.290 161 Y CB 1.192 39.739 38.460 0.146 0.000 1.094 161 Y HN 0.426 nan 8.280 nan 0.000 0.583 162 P HA 0.056 nan 4.420 nan 0.000 0.268 162 P C -0.526 176.966 177.300 0.319 0.000 1.208 162 P CA 0.139 63.306 63.100 0.111 0.000 0.777 162 P CB 0.667 32.352 31.700 -0.025 0.000 0.875 163 T N 2.562 117.255 114.554 0.232 0.000 2.817 163 T HA 0.198 4.548 4.350 -0.001 0.000 0.295 163 T C 0.699 175.518 174.700 0.199 0.000 0.958 163 T CA -0.062 62.162 62.100 0.205 0.000 1.157 163 T CB -0.508 68.448 68.868 0.147 0.000 0.898 163 T HN 0.185 nan 8.240 nan 0.000 0.536 164 I N 3.746 124.422 120.570 0.177 0.000 2.471 164 I HA 0.193 4.363 4.170 -0.001 0.000 0.286 164 I C 0.687 176.871 176.117 0.113 0.000 1.079 164 I CA 0.125 61.518 61.300 0.155 0.000 1.398 164 I CB 0.467 38.532 38.000 0.108 0.000 1.403 164 I HN 0.410 nan 8.210 nan 0.000 0.530 165 K N 6.669 127.145 120.400 0.128 0.000 2.463 165 K HA 0.709 5.028 4.320 -0.001 0.000 0.255 165 K C -0.828 175.836 176.600 0.108 0.000 0.942 165 K CA -0.841 55.504 56.287 0.097 0.000 0.814 165 K CB 2.105 34.649 32.500 0.073 0.000 1.122 165 K HN 0.441 nan 8.250 nan 0.000 0.425 166 R N 1.232 121.811 120.500 0.132 0.000 2.633 166 R HA 0.318 4.658 4.340 -0.001 0.000 0.255 166 R C -1.773 174.655 176.300 0.215 0.000 1.106 166 R CA -0.339 55.855 56.100 0.156 0.000 0.959 166 R CB 1.518 31.937 30.300 0.198 0.000 1.259 166 R HN 0.799 nan 8.270 nan 0.000 0.453 167 S N 1.914 117.712 115.700 0.163 0.000 2.607 167 S HA 0.579 5.049 4.470 -0.001 0.000 0.273 167 S C -1.835 172.885 174.600 0.200 0.000 1.148 167 S CA -0.806 57.487 58.200 0.156 0.000 0.833 167 S CB 1.777 64.996 63.200 0.032 0.000 1.130 167 S HN 0.563 nan 8.310 nan 0.000 0.470 168 Y N 1.289 121.627 120.300 0.063 0.000 2.386 168 Y HA 0.615 5.164 4.550 -0.001 0.000 0.334 168 Y C -1.063 174.851 175.900 0.023 0.000 1.002 168 Y CA -0.692 57.439 58.100 0.051 0.000 1.068 168 Y CB 1.570 40.088 38.460 0.098 0.000 1.203 168 Y HN 0.898 nan 8.280 nan 0.000 0.443 169 N N 3.866 122.118 118.700 -0.747 0.000 2.444 169 N HA 0.135 4.874 4.740 -0.001 0.000 0.271 169 N C -0.993 173.957 175.510 -0.934 0.000 1.069 169 N CA -0.308 52.375 53.050 -0.611 0.000 0.965 169 N CB 0.448 38.721 38.487 -0.357 0.000 1.092 169 N HN 0.598 nan 8.380 nan 0.000 0.476 170 N N 1.501 119.942 118.700 -0.431 0.000 2.421 170 N HA 0.009 4.749 4.740 -0.001 0.000 0.260 170 N C 0.143 175.592 175.510 -0.103 0.000 1.173 170 N CA -0.058 52.903 53.050 -0.148 0.000 0.960 170 N CB 0.162 38.689 38.487 0.067 0.000 1.273 170 N HN 0.578 nan 8.380 nan 0.000 0.497 171 T N -0.882 113.615 114.554 -0.096 0.000 3.122 171 T HA 0.198 4.547 4.350 -0.001 0.000 0.250 171 T C 0.451 175.154 174.700 0.005 0.000 1.067 171 T CA -0.407 61.664 62.100 -0.049 0.000 0.966 171 T CB -0.247 68.587 68.868 -0.057 0.000 1.002 171 T HN 0.274 nan 8.240 nan 0.000 0.542 172 N N 1.553 120.277 118.700 0.040 0.000 2.434 172 N HA 0.184 4.924 4.740 -0.001 0.000 0.266 172 N C 0.762 176.292 175.510 0.033 0.000 1.223 172 N CA -0.445 52.634 53.050 0.048 0.000 0.972 172 N CB 1.264 39.799 38.487 0.080 0.000 1.207 172 N HN 0.178 nan 8.380 nan 0.000 0.525 173 Q N -0.044 119.769 119.800 0.022 0.000 2.269 173 Q HA -0.029 4.310 4.340 -0.001 0.000 0.201 173 Q C -0.495 175.520 176.000 0.026 0.000 0.946 173 Q CA 0.950 56.761 55.803 0.015 0.000 0.877 173 Q CB 0.278 29.014 28.738 -0.002 0.000 0.963 173 Q HN 0.502 nan 8.270 nan 0.000 0.472 174 E N 1.284 121.506 120.200 0.036 0.000 2.343 174 E HA 0.077 4.427 4.350 -0.001 0.000 0.269 174 E C -0.880 175.771 176.600 0.086 0.000 1.047 174 E CA -0.287 56.146 56.400 0.055 0.000 0.874 174 E CB 0.675 30.415 29.700 0.068 0.000 1.033 174 E HN 0.052 nan 8.360 nan 0.000 0.409 175 D N 0.866 121.324 120.400 0.096 0.000 2.478 175 D HA 0.155 4.794 4.640 -0.001 0.000 0.234 175 D C -0.561 175.829 176.300 0.151 0.000 1.154 175 D CA 0.344 54.419 54.000 0.125 0.000 0.874 175 D CB 0.261 41.142 40.800 0.135 0.000 1.198 175 D HN 0.284 nan 8.370 nan 0.000 0.455 176 L N 0.237 121.568 121.223 0.180 0.000 2.408 176 L HA 0.571 4.910 4.340 -0.001 0.000 0.268 176 L C -1.385 175.638 176.870 0.255 0.000 0.986 176 L CA -1.210 53.749 54.840 0.199 0.000 0.820 176 L CB 1.540 43.707 42.059 0.179 0.000 1.303 176 L HN 0.181 nan 8.230 nan 0.000 0.411 177 L N 4.716 126.105 121.223 0.276 0.000 2.265 177 L HA 0.764 5.103 4.340 -0.001 0.000 0.288 177 L C -0.949 176.147 176.870 0.377 0.000 1.058 177 L CA 0.088 55.143 54.840 0.359 0.000 0.809 177 L CB 1.275 43.541 42.059 0.345 0.000 1.179 177 L HN 0.570 nan 8.230 nan 0.000 0.429 178 V N 6.175 126.367 119.914 0.463 0.000 2.680 178 V HA 0.563 4.683 4.120 -0.001 0.000 0.309 178 V C -0.140 176.327 176.094 0.622 0.000 1.052 178 V CA -0.660 61.943 62.300 0.505 0.000 0.908 178 V CB 1.794 33.946 31.823 0.549 0.000 1.001 178 V HN 0.672 nan 8.190 nan 0.000 0.431 179 L N 3.552 125.097 121.223 0.536 0.000 2.381 179 L HA 0.796 5.135 4.340 -0.001 0.000 0.268 179 L C -1.042 176.157 176.870 0.549 0.000 0.997 179 L CA -0.369 54.697 54.840 0.375 0.000 0.818 179 L CB 2.099 44.279 42.059 0.200 0.000 1.310 179 L HN 0.916 nan 8.230 nan 0.000 0.416 180 W N 1.170 122.684 121.300 0.358 0.000 3.074 180 W HA 0.887 5.546 4.660 -0.001 0.000 0.332 180 W C -0.754 175.975 176.519 0.349 0.000 1.253 180 W CA -0.955 56.580 57.345 0.315 0.000 1.180 180 W CB 1.176 30.879 29.460 0.405 0.000 1.445 180 W HN 0.594 nan 8.180 nan 0.000 0.573 181 G N 1.067 110.044 108.800 0.294 0.000 2.733 181 G HA2 0.755 4.715 3.960 -0.001 0.000 0.288 181 G HA3 0.755 4.715 3.960 -0.001 0.000 0.288 181 G C -1.844 173.058 174.900 0.002 0.000 1.373 181 G CA -1.136 43.901 45.100 -0.105 0.000 0.895 181 G HN 0.498 nan 8.290 nan 0.000 0.479 182 I N 0.133 120.615 120.570 -0.147 0.000 2.648 182 I HA 0.383 4.552 4.170 -0.001 0.000 0.304 182 I C -0.293 175.625 176.117 -0.332 0.000 1.009 182 I CA -1.074 60.100 61.300 -0.210 0.000 1.114 182 I CB 1.688 39.489 38.000 -0.331 0.000 1.293 182 I HN 0.561 nan 8.210 nan 0.000 0.449 183 H N 5.136 123.980 119.070 -0.376 0.000 2.519 183 H HA 0.316 4.871 4.556 -0.001 0.000 0.316 183 H C -0.960 174.226 175.328 -0.237 0.000 1.065 183 H CA -0.480 55.388 56.048 -0.299 0.000 1.264 183 H CB 0.796 30.442 29.762 -0.192 0.000 1.413 183 H HN 0.479 nan 8.280 nan 0.000 0.465 184 H N 7.181 125.998 119.070 -0.421 0.000 2.818 184 H HA 0.173 4.728 4.556 -0.001 0.000 0.269 184 H C -2.158 172.887 175.328 -0.472 0.000 1.277 184 H CA -1.827 54.036 56.048 -0.310 0.000 1.290 184 H CB 0.732 30.414 29.762 -0.134 0.000 1.479 184 H HN 0.550 nan 8.280 nan 0.000 0.507 185 P HA -0.059 nan 4.420 nan 0.000 0.272 185 P C 0.893 178.217 177.300 0.041 0.000 1.254 185 P CA -0.095 62.955 63.100 -0.084 0.000 0.795 185 P CB 1.515 33.325 31.700 0.184 0.000 1.022 186 N N 0.006 118.773 118.700 0.111 0.000 2.300 186 N HA -0.119 4.621 4.740 -0.001 0.000 0.179 186 N C -0.176 175.377 175.510 0.072 0.000 1.016 186 N CA 1.065 54.167 53.050 0.086 0.000 0.876 186 N CB 0.059 38.604 38.487 0.097 0.000 0.979 186 N HN 0.546 nan 8.380 nan 0.000 0.432 187 D N -3.232 117.218 120.400 0.084 0.000 2.665 187 D HA 0.393 5.032 4.640 -0.001 0.000 0.287 187 D C 0.240 176.584 176.300 0.074 0.000 1.266 187 D CA -0.280 53.761 54.000 0.068 0.000 0.830 187 D CB 0.475 41.309 40.800 0.057 0.000 1.356 187 D HN -0.020 nan 8.370 nan 0.000 0.437 188 A N 0.368 123.223 122.820 0.059 0.000 1.908 188 A HA 0.087 4.407 4.320 -0.001 0.000 0.218 188 A C 2.194 179.813 177.584 0.058 0.000 1.181 188 A CA 2.829 54.901 52.037 0.059 0.000 0.627 188 A CB -1.435 17.592 19.000 0.045 0.000 0.818 188 A HN 0.823 nan 8.150 nan 0.000 0.445 189 A N -0.555 122.293 122.820 0.047 0.000 1.865 189 A HA -0.220 4.099 4.320 -0.001 0.000 0.217 189 A C 2.027 179.634 177.584 0.037 0.000 1.191 189 A CA 1.875 53.934 52.037 0.036 0.000 0.623 189 A CB -0.668 18.350 19.000 0.030 0.000 0.826 189 A HN 0.651 nan 8.150 nan 0.000 0.444 190 E N -0.963 119.272 120.200 0.057 0.000 2.130 190 E HA -0.260 4.089 4.350 -0.001 0.000 0.196 190 E C 2.262 178.903 176.600 0.068 0.000 0.998 190 E CA 1.248 57.690 56.400 0.070 0.000 0.806 190 E CB -0.088 29.690 29.700 0.129 0.000 0.738 190 E HN 0.565 nan 8.360 nan 0.000 0.459 191 Q N -0.108 119.761 119.800 0.115 0.000 1.975 191 Q HA -0.158 4.182 4.340 -0.001 0.000 0.205 191 Q C 2.311 178.370 176.000 0.097 0.000 0.990 191 Q CA 2.150 58.059 55.803 0.176 0.000 0.845 191 Q CB -0.704 28.133 28.738 0.165 0.000 0.913 191 Q HN 0.309 nan 8.270 nan 0.000 0.420 192 T N 1.312 115.901 114.554 0.058 0.000 2.759 192 T HA -0.144 4.206 4.350 -0.001 0.000 0.269 192 T C 1.787 176.473 174.700 -0.024 0.000 1.042 192 T CA 1.407 63.526 62.100 0.032 0.000 1.140 192 T CB -0.079 68.806 68.868 0.028 0.000 0.864 192 T HN 0.244 nan 8.240 nan 0.000 0.455 193 K N 0.566 120.933 120.400 -0.057 0.000 2.057 193 K HA -0.002 4.318 4.320 -0.001 0.000 0.207 193 K C 2.116 178.595 176.600 -0.201 0.000 1.049 193 K CA 1.075 57.302 56.287 -0.099 0.000 0.931 193 K CB -0.159 32.292 32.500 -0.082 0.000 0.714 193 K HN 0.338 nan 8.250 nan 0.000 0.440 194 L N -0.586 120.412 121.223 -0.375 0.000 2.202 194 L HA 0.022 4.362 4.340 -0.001 0.000 0.205 194 L C 0.251 176.717 176.870 -0.674 0.000 1.083 194 L CA 0.361 54.769 54.840 -0.721 0.000 0.790 194 L CB 0.067 41.373 42.059 -1.254 0.000 0.942 194 L HN 0.069 nan 8.230 nan 0.000 0.452 195 Y N -2.036 118.282 120.300 0.029 0.000 2.477 195 Y HA 0.283 4.832 4.550 -0.001 0.000 0.347 195 Y C 0.768 176.670 175.900 0.004 0.000 0.981 195 Y CA -0.974 57.129 58.100 0.004 0.000 1.033 195 Y CB 1.201 39.536 38.460 -0.209 0.000 1.245 195 Y HN -0.214 nan 8.280 nan 0.000 0.455 196 Q N 1.293 121.199 119.800 0.177 0.000 2.079 196 Q HA -0.051 4.288 4.340 -0.001 0.000 0.200 196 Q C -0.499 175.552 176.000 0.084 0.000 0.974 196 Q CA 0.980 56.845 55.803 0.103 0.000 0.840 196 Q CB -0.196 28.600 28.738 0.096 0.000 0.898 196 Q HN 0.790 nan 8.270 nan 0.000 0.430 197 N N 1.705 120.449 118.700 0.073 0.000 2.497 197 N HA 0.035 4.774 4.740 -0.001 0.000 0.271 197 N C -2.053 173.481 175.510 0.040 0.000 1.142 197 N CA -0.951 52.124 53.050 0.042 0.000 0.965 197 N CB 0.751 39.244 38.487 0.010 0.000 1.077 197 N HN -0.058 nan 8.380 nan 0.000 0.462 198 P HA -0.035 nan 4.420 nan 0.000 0.217 198 P C -0.277 177.045 177.300 0.036 0.000 1.154 198 P CA 1.010 64.137 63.100 0.046 0.000 0.841 198 P CB 0.293 32.017 31.700 0.040 0.000 0.790 199 T N -0.116 114.457 114.554 0.032 0.000 2.829 199 T HA 0.556 4.906 4.350 -0.001 0.000 0.282 199 T C -0.188 174.532 174.700 0.033 0.000 0.990 199 T CA -0.131 61.991 62.100 0.037 0.000 1.028 199 T CB 1.285 70.180 68.868 0.046 0.000 0.951 199 T HN -0.190 nan 8.240 nan 0.000 0.460 200 T N 2.249 116.821 114.554 0.030 0.000 2.889 200 T HA 0.641 4.990 4.350 -0.001 0.000 0.315 200 T C -1.900 172.820 174.700 0.032 0.000 1.291 200 T CA -0.793 61.280 62.100 -0.044 0.000 1.028 200 T CB 1.132 69.896 68.868 -0.174 0.000 1.235 200 T HN 0.672 nan 8.240 nan 0.000 0.491 201 Y N 0.261 120.480 120.300 -0.136 0.000 2.581 201 Y HA 0.859 5.408 4.550 -0.001 0.000 0.337 201 Y C -1.984 173.813 175.900 -0.171 0.000 1.108 201 Y CA -1.474 56.549 58.100 -0.129 0.000 1.033 201 Y CB 0.739 39.138 38.460 -0.101 0.000 1.318 201 Y HN 0.453 nan 8.280 nan 0.000 0.459 202 I N 2.948 123.461 120.570 -0.096 0.000 2.433 202 I HA 0.608 4.778 4.170 -0.001 0.000 0.292 202 I C -0.632 175.470 176.117 -0.025 0.000 1.001 202 I CA -0.476 60.711 61.300 -0.189 0.000 1.119 202 I CB 2.323 40.187 38.000 -0.228 0.000 1.289 202 I HN 0.749 nan 8.210 nan 0.000 0.438 203 S N 5.755 121.441 115.700 -0.024 0.000 2.532 203 S HA 0.876 5.346 4.470 -0.001 0.000 0.299 203 S C -0.937 173.537 174.600 -0.211 0.000 1.105 203 S CA -0.628 57.531 58.200 -0.069 0.000 1.018 203 S CB 1.574 64.771 63.200 -0.005 0.000 1.021 203 S HN 0.281 nan 8.310 nan 0.000 0.483 204 V N 2.285 122.023 119.914 -0.294 0.000 2.540 204 V HA 0.895 5.015 4.120 -0.001 0.000 0.302 204 V C 0.580 176.449 176.094 -0.375 0.000 1.035 204 V CA -0.343 61.648 62.300 -0.514 0.000 0.873 204 V CB 1.616 32.990 31.823 -0.748 0.000 0.992 204 V HN 1.193 nan 8.190 nan 0.000 0.428 205 G N 1.763 110.327 108.800 -0.394 0.000 2.591 205 G HA2 0.705 4.664 3.960 -0.001 0.000 0.306 205 G HA3 0.705 4.664 3.960 -0.001 0.000 0.306 205 G C -0.812 173.950 174.900 -0.231 0.000 1.334 205 G CA -0.302 44.651 45.100 -0.244 0.000 0.981 205 G HN 0.612 nan 8.290 nan 0.000 0.491 206 T N -0.485 113.984 114.554 -0.143 0.000 2.633 206 T HA 0.436 4.785 4.350 -0.001 0.000 0.262 206 T C 1.692 176.355 174.700 -0.062 0.000 0.920 206 T CA 0.303 62.346 62.100 -0.097 0.000 1.062 206 T CB 1.119 69.954 68.868 -0.056 0.000 1.390 206 T HN 0.756 nan 8.240 nan 0.000 0.549 207 S N -0.718 114.961 115.700 -0.035 0.000 2.650 207 S HA 0.121 4.590 4.470 -0.001 0.000 0.219 207 S C 1.032 175.623 174.600 -0.015 0.000 0.960 207 S CA 0.610 58.795 58.200 -0.024 0.000 0.925 207 S CB -0.173 63.019 63.200 -0.013 0.000 0.775 207 S HN 0.558 nan 8.310 nan 0.000 0.525 208 T N 0.321 114.867 114.554 -0.014 0.000 3.408 208 T HA 0.344 4.694 4.350 -0.001 0.000 0.273 208 T C -0.357 174.338 174.700 -0.009 0.000 0.983 208 T CA -0.319 61.780 62.100 -0.002 0.000 1.087 208 T CB -0.125 68.754 68.868 0.018 0.000 1.170 208 T HN 0.278 nan 8.240 nan 0.000 0.456 209 L N 3.488 124.702 121.223 -0.015 0.000 2.349 209 L HA 0.657 4.997 4.340 -0.001 0.000 0.275 209 L C -0.510 176.330 176.870 -0.051 0.000 1.115 209 L CA -0.020 54.810 54.840 -0.016 0.000 0.820 209 L CB 0.771 42.828 42.059 -0.004 0.000 1.135 209 L HN 0.157 nan 8.230 nan 0.000 0.445 210 N N 3.496 122.172 118.700 -0.040 0.000 2.716 210 N HA 0.205 4.944 4.740 -0.001 0.000 0.245 210 N C -1.445 174.035 175.510 -0.050 0.000 1.495 210 N CA -0.508 52.507 53.050 -0.058 0.000 0.759 210 N CB 0.571 39.030 38.487 -0.046 0.000 1.261 210 N HN 0.758 nan 8.380 nan 0.000 0.515 211 Q N 0.850 120.610 119.800 -0.067 0.000 2.301 211 Q HA 0.549 4.888 4.340 -0.001 0.000 0.267 211 Q C -1.112 174.840 176.000 -0.079 0.000 1.035 211 Q CA -0.899 54.871 55.803 -0.055 0.000 0.856 211 Q CB 2.185 30.908 28.738 -0.025 0.000 1.337 211 Q HN 0.269 nan 8.270 nan 0.000 0.450 212 R N 3.506 123.968 120.500 -0.063 0.000 2.483 212 R HA 0.430 4.769 4.340 -0.001 0.000 0.303 212 R C -1.426 174.850 176.300 -0.040 0.000 0.987 212 R CA -0.432 55.639 56.100 -0.049 0.000 0.881 212 R CB 1.013 31.281 30.300 -0.054 0.000 1.177 212 R HN 0.770 nan 8.270 nan 0.000 0.451 213 L N 3.908 125.101 121.223 -0.051 0.000 2.360 213 L HA 0.660 5.000 4.340 -0.001 0.000 0.271 213 L C -0.493 176.383 176.870 0.009 0.000 1.057 213 L CA -1.207 53.604 54.840 -0.048 0.000 0.803 213 L CB 1.960 43.935 42.059 -0.141 0.000 1.207 213 L HN 0.268 nan 8.230 nan 0.000 0.445 214 V N 2.034 121.972 119.914 0.041 0.000 2.623 214 V HA 0.344 4.464 4.120 -0.001 0.000 0.304 214 V C -2.208 173.937 176.094 0.085 0.000 1.054 214 V CA -1.406 60.925 62.300 0.052 0.000 0.882 214 V CB 2.140 33.997 31.823 0.057 0.000 1.002 214 V HN 0.630 nan 8.190 nan 0.000 0.424 215 P HA 0.311 nan 4.420 nan 0.000 0.271 215 P C -0.747 176.684 177.300 0.217 0.000 1.216 215 P CA -0.394 62.773 63.100 0.112 0.000 0.776 215 P CB 0.844 32.531 31.700 -0.022 0.000 0.881 216 R N 2.351 123.095 120.500 0.407 0.000 2.239 216 R HA 0.414 4.753 4.340 -0.001 0.000 0.332 216 R C -0.238 176.102 176.300 0.067 0.000 0.988 216 R CA -0.670 55.496 56.100 0.110 0.000 0.859 216 R CB -0.004 30.235 30.300 -0.101 0.000 1.148 216 R HN 0.421 nan 8.270 nan 0.000 0.482 217 I N 2.569 123.171 120.570 0.054 0.000 2.395 217 I HA 0.431 4.600 4.170 -0.001 0.000 0.289 217 I C -0.219 175.911 176.117 0.022 0.000 1.023 217 I CA 0.549 61.877 61.300 0.046 0.000 1.350 217 I CB 1.675 39.707 38.000 0.052 0.000 1.409 217 I HN 0.684 nan 8.210 nan 0.000 0.507 218 A N 3.515 126.347 122.820 0.019 0.000 2.560 218 A HA 0.487 4.806 4.320 -0.001 0.000 0.300 218 A C -0.413 177.180 177.584 0.016 0.000 1.062 218 A CA -0.759 51.284 52.037 0.010 0.000 0.767 218 A CB 0.440 19.435 19.000 -0.010 0.000 1.288 218 A HN 0.509 nan 8.150 nan 0.000 0.396 219 T N 2.954 117.518 114.554 0.018 0.000 2.822 219 T HA 0.289 4.638 4.350 -0.001 0.000 0.288 219 T C 0.503 175.210 174.700 0.010 0.000 0.991 219 T CA 0.938 63.049 62.100 0.018 0.000 1.176 219 T CB -0.367 68.511 68.868 0.017 0.000 0.951 219 T HN 0.650 nan 8.240 nan 0.000 0.526 220 R N 1.335 121.843 120.500 0.013 0.000 2.922 220 R HA 0.625 4.964 4.340 -0.001 0.000 0.256 220 R C -0.208 176.097 176.300 0.007 0.000 1.138 220 R CA -0.982 55.121 56.100 0.005 0.000 0.995 220 R CB 1.266 31.567 30.300 0.002 0.000 1.226 220 R HN 0.667 nan 8.270 nan 0.000 0.481 221 S N 0.301 116.002 115.700 0.002 0.000 2.585 221 S HA 0.358 4.827 4.470 -0.001 0.000 0.277 221 S C -0.298 174.300 174.600 -0.004 0.000 1.241 221 S CA -0.994 57.207 58.200 0.001 0.000 1.041 221 S CB 1.138 64.338 63.200 -0.001 0.000 0.987 221 S HN 0.315 nan 8.310 nan 0.000 0.512 222 K N 0.989 121.387 120.400 -0.002 0.000 2.382 222 K HA 0.410 4.729 4.320 -0.001 0.000 0.275 222 K C -1.082 175.504 176.600 -0.022 0.000 1.009 222 K CA -0.278 56.003 56.287 -0.010 0.000 0.970 222 K CB 0.673 33.173 32.500 0.000 0.000 0.934 222 K HN 0.435 nan 8.250 nan 0.000 0.479 223 V N 3.993 123.879 119.914 -0.046 0.000 2.612 223 V HA 0.065 4.185 4.120 -0.001 0.000 0.301 223 V C -0.567 175.484 176.094 -0.071 0.000 1.059 223 V CA -1.054 61.216 62.300 -0.050 0.000 0.886 223 V CB 1.503 33.295 31.823 -0.051 0.000 1.007 223 V HN 0.901 nan 8.190 nan 0.000 0.426 224 N N 3.775 122.451 118.700 -0.041 0.000 2.716 224 N HA -0.224 4.516 4.740 -0.001 0.000 0.250 224 N C 1.193 176.688 175.510 -0.024 0.000 1.033 224 N CA 1.504 54.536 53.050 -0.030 0.000 0.727 224 N CB -1.028 37.438 38.487 -0.034 0.000 0.950 224 N HN 1.660 nan 8.380 nan 0.000 0.541 225 G N -1.475 107.316 108.800 -0.016 0.000 2.168 225 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.263 225 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.263 225 G C -0.269 174.633 174.900 0.003 0.000 0.977 225 G CA 0.579 45.681 45.100 0.003 0.000 0.659 225 G HN 0.479 nan 8.290 nan 0.000 0.533 226 Q N 0.046 119.817 119.800 -0.048 0.000 2.331 226 Q HA 0.587 4.926 4.340 -0.001 0.000 0.267 226 Q C 0.888 176.854 176.000 -0.056 0.000 1.006 226 Q CA 0.152 55.915 55.803 -0.067 0.000 0.818 226 Q CB 1.637 30.188 28.738 -0.311 0.000 1.276 226 Q HN 0.553 nan 8.270 nan 0.000 0.450 227 S N 0.082 115.796 115.700 0.023 0.000 2.556 227 S HA 0.196 4.666 4.470 -0.001 0.000 0.216 227 S C 0.833 175.471 174.600 0.064 0.000 0.970 227 S CA 0.027 58.245 58.200 0.029 0.000 0.912 227 S CB 0.285 63.509 63.200 0.040 0.000 0.790 227 S HN 0.560 nan 8.310 nan 0.000 0.504 228 G N 1.173 110.057 108.800 0.139 0.000 2.580 228 G HA2 0.623 4.583 3.960 -0.001 0.000 0.278 228 G HA3 0.623 4.583 3.960 -0.001 0.000 0.278 228 G C -0.496 174.519 174.900 0.191 0.000 1.212 228 G CA -0.725 44.515 45.100 0.233 0.000 0.939 228 G HN 0.267 nan 8.290 nan 0.000 0.513 229 R N -1.029 119.619 120.500 0.247 0.000 2.740 229 R HA 0.515 4.855 4.340 -0.001 0.000 0.273 229 R C -1.413 175.082 176.300 0.324 0.000 0.998 229 R CA -1.079 55.180 56.100 0.266 0.000 0.900 229 R CB 1.957 32.355 30.300 0.162 0.000 1.223 229 R HN 0.463 nan 8.270 nan 0.000 0.466 230 M N 1.160 120.934 119.600 0.289 0.000 2.253 230 M HA 0.349 4.828 4.480 -0.001 0.000 0.314 230 M C -0.787 175.419 176.300 -0.157 0.000 1.019 230 M CA -0.396 54.912 55.300 0.013 0.000 0.932 230 M CB 1.691 34.390 32.600 0.166 0.000 1.606 230 M HN 0.471 nan 8.290 nan 0.000 0.430 231 E N 2.843 122.854 120.200 -0.316 0.000 2.171 231 E HA 0.600 4.949 4.350 -0.001 0.000 0.271 231 E C -1.599 174.668 176.600 -0.555 0.000 0.916 231 E CA -0.324 55.929 56.400 -0.245 0.000 0.774 231 E CB 1.214 30.991 29.700 0.128 0.000 1.128 231 E HN 0.543 nan 8.360 nan 0.000 0.403 232 F N 3.001 122.691 119.950 -0.433 0.000 2.523 232 F HA 0.625 5.152 4.527 -0.001 0.000 0.329 232 F C -0.472 174.712 175.800 -1.027 0.000 1.061 232 F CA -0.560 57.068 58.000 -0.619 0.000 0.967 232 F CB 1.195 39.634 39.000 -0.935 0.000 1.218 232 F HN 0.388 nan 8.300 nan 0.000 0.480 233 F N 0.454 120.005 119.950 -0.664 0.000 2.662 233 F HA 0.535 5.061 4.527 -0.001 0.000 0.312 233 F C -1.147 174.070 175.800 -0.972 0.000 1.113 233 F CA -1.385 56.127 58.000 -0.812 0.000 0.951 233 F CB 1.980 40.386 39.000 -0.990 0.000 1.344 233 F HN 0.511 nan 8.300 nan 0.000 0.462 234 W N -0.185 120.758 121.300 -0.594 0.000 3.066 234 W HA 0.793 5.452 4.660 -0.001 0.000 0.330 234 W C -2.043 174.544 176.519 0.114 0.000 1.253 234 W CA -1.076 56.107 57.345 -0.270 0.000 1.187 234 W CB 1.144 30.607 29.460 0.004 0.000 1.434 234 W HN 0.651 nan 8.180 nan 0.000 0.572 235 T N -0.080 114.834 114.554 0.600 0.000 2.769 235 T HA 0.529 4.878 4.350 -0.001 0.000 0.306 235 T C -1.229 173.801 174.700 0.550 0.000 1.400 235 T CA -0.851 61.510 62.100 0.434 0.000 1.007 235 T CB 2.196 71.264 68.868 0.334 0.000 1.392 235 T HN 0.334 nan 8.240 nan 0.000 0.500 236 I N 1.589 122.408 120.570 0.415 0.000 2.312 236 I HA 0.402 4.572 4.170 -0.001 0.000 0.290 236 I C -0.646 175.620 176.117 0.247 0.000 1.008 236 I CA -0.640 60.866 61.300 0.343 0.000 1.226 236 I CB 1.128 39.316 38.000 0.312 0.000 1.371 236 I HN 0.419 nan 8.210 nan 0.000 0.468 237 L N 7.595 128.961 121.223 0.239 0.000 2.260 237 L HA 0.394 4.733 4.340 -0.001 0.000 0.289 237 L C 0.146 177.102 176.870 0.143 0.000 1.057 237 L CA -0.332 54.615 54.840 0.179 0.000 0.811 237 L CB 0.163 42.344 42.059 0.202 0.000 1.184 237 L HN 0.375 nan 8.230 nan 0.000 0.429 238 K N 6.435 126.898 120.400 0.105 0.000 2.355 238 K HA 0.208 4.527 4.320 -0.001 0.000 0.270 238 K C -1.689 174.949 176.600 0.063 0.000 1.003 238 K CA -1.045 55.291 56.287 0.082 0.000 0.957 238 K CB 0.617 33.154 32.500 0.061 0.000 0.939 238 K HN 0.343 nan 8.250 nan 0.000 0.482 239 P HA -0.271 nan 4.420 nan 0.000 0.216 239 P C 0.217 177.527 177.300 0.016 0.000 1.151 239 P CA 1.661 64.784 63.100 0.040 0.000 0.953 239 P CB 0.117 31.835 31.700 0.031 0.000 0.789 240 N N -1.676 117.027 118.700 0.006 0.000 2.461 240 N HA -0.024 4.715 4.740 -0.001 0.000 0.188 240 N C 0.375 175.868 175.510 -0.029 0.000 1.134 240 N CA 0.319 53.360 53.050 -0.015 0.000 0.878 240 N CB -0.750 37.728 38.487 -0.015 0.000 0.972 240 N HN 0.151 nan 8.380 nan 0.000 0.456 241 D N -0.297 120.095 120.400 -0.014 0.000 2.414 241 D HA 0.515 5.154 4.640 -0.001 0.000 0.259 241 D C -0.617 175.653 176.300 -0.051 0.000 1.269 241 D CA -0.172 53.814 54.000 -0.023 0.000 1.028 241 D CB 0.830 41.631 40.800 0.003 0.000 1.093 241 D HN 0.130 nan 8.370 nan 0.000 0.545 242 A N 0.514 123.302 122.820 -0.055 0.000 2.520 242 A HA 0.539 4.858 4.320 -0.001 0.000 0.298 242 A C -1.184 176.353 177.584 -0.078 0.000 1.051 242 A CA -0.664 51.327 52.037 -0.076 0.000 0.690 242 A CB 0.851 19.792 19.000 -0.098 0.000 1.281 242 A HN 0.523 nan 8.150 nan 0.000 0.402 243 I N 2.231 122.759 120.570 -0.070 0.000 2.377 243 I HA 0.411 4.581 4.170 -0.001 0.000 0.293 243 I C -1.032 174.903 176.117 -0.303 0.000 0.987 243 I CA -0.635 60.531 61.300 -0.224 0.000 1.185 243 I CB 1.030 38.891 38.000 -0.231 0.000 1.341 243 I HN 0.634 nan 8.210 nan 0.000 0.455 244 N N 7.673 126.124 118.700 -0.415 0.000 2.392 244 N HA 0.388 5.127 4.740 -0.001 0.000 0.283 244 N C -1.483 173.703 175.510 -0.540 0.000 1.003 244 N CA -0.256 52.605 53.050 -0.316 0.000 0.892 244 N CB 1.621 40.001 38.487 -0.178 0.000 1.193 244 N HN 0.346 nan 8.380 nan 0.000 0.487 245 F N 0.543 120.416 119.950 -0.128 0.000 2.450 245 F HA 0.366 4.893 4.527 -0.001 0.000 0.332 245 F C 0.736 176.414 175.800 -0.204 0.000 1.093 245 F CA -0.795 57.059 58.000 -0.242 0.000 1.003 245 F CB 1.729 40.594 39.000 -0.224 0.000 1.151 245 F HN 0.362 nan 8.300 nan 0.000 0.474 246 E N 1.624 121.776 120.200 -0.080 0.000 2.274 246 E HA 0.530 4.879 4.350 -0.001 0.000 0.269 246 E C -1.664 174.799 176.600 -0.229 0.000 0.891 246 E CA -0.381 55.985 56.400 -0.058 0.000 0.784 246 E CB 1.718 31.456 29.700 0.062 0.000 1.225 246 E HN 0.553 nan 8.360 nan 0.000 0.412 247 S N 3.087 118.595 115.700 -0.320 0.000 2.564 247 S HA 0.348 4.817 4.470 -0.001 0.000 0.274 247 S C -0.442 173.912 174.600 -0.409 0.000 1.124 247 S CA -0.608 57.260 58.200 -0.553 0.000 0.869 247 S CB 1.616 64.467 63.200 -0.582 0.000 1.105 247 S HN 0.741 nan 8.310 nan 0.000 0.472 248 N N 1.766 120.029 118.700 -0.728 0.000 2.463 248 N HA 0.261 5.000 4.740 -0.001 0.000 0.183 248 N C 0.278 175.428 175.510 -0.600 0.000 1.064 248 N CA 0.509 53.266 53.050 -0.488 0.000 0.879 248 N CB 0.550 38.635 38.487 -0.670 0.000 1.148 248 N HN 0.954 nan 8.380 nan 0.000 0.451 249 G N 1.298 109.652 108.800 -0.744 0.000 2.299 249 G HA2 -0.036 3.924 3.960 -0.001 0.000 0.219 249 G HA3 -0.036 3.924 3.960 -0.001 0.000 0.219 249 G C -1.430 172.830 174.900 -1.067 0.000 2.786 249 G CA -0.699 43.752 45.100 -1.081 0.000 1.025 249 G HN 0.249 nan 8.290 nan 0.000 0.582 250 N N 0.398 118.699 118.700 -0.665 0.000 2.536 250 N HA 0.257 4.996 4.740 -0.001 0.000 0.286 250 N C -0.599 174.787 175.510 -0.207 0.000 1.577 250 N CA -0.407 52.217 53.050 -0.711 0.000 0.883 250 N CB 0.618 38.808 38.487 -0.495 0.000 1.390 250 N HN 0.416 nan 8.380 nan 0.000 0.491 251 F N 1.458 121.242 119.950 -0.277 0.000 2.420 251 F HA 0.504 5.030 4.527 -0.001 0.000 0.352 251 F C -0.295 175.455 175.800 -0.084 0.000 1.108 251 F CA -1.475 56.431 58.000 -0.157 0.000 1.162 251 F CB 0.386 39.288 39.000 -0.164 0.000 1.118 251 F HN -0.046 nan 8.300 nan 0.000 0.510 252 I N 6.549 126.988 120.570 -0.220 0.000 2.307 252 I HA 0.375 4.545 4.170 -0.001 0.000 0.287 252 I C 0.064 175.794 176.117 -0.645 0.000 1.054 252 I CA -0.337 60.770 61.300 -0.321 0.000 1.218 252 I CB 0.780 38.735 38.000 -0.074 0.000 1.398 252 I HN 0.738 nan 8.210 nan 0.000 0.475 253 A N 9.176 131.430 122.820 -0.944 0.000 2.354 253 A HA 0.638 4.958 4.320 -0.001 0.000 0.269 253 A C -2.334 175.053 177.584 -0.328 0.000 1.109 253 A CA -1.417 49.975 52.037 -1.075 0.000 0.800 253 A CB -0.147 18.325 19.000 -0.881 0.000 1.045 253 A HN 0.373 nan 8.150 nan 0.000 0.489 254 P HA 0.036 nan 4.420 nan 0.000 0.268 254 P C 0.045 177.328 177.300 -0.029 0.000 1.208 254 P CA 0.322 63.423 63.100 0.001 0.000 0.777 254 P CB 0.992 32.737 31.700 0.075 0.000 0.875 255 E N 0.881 121.060 120.200 -0.035 0.000 2.406 255 E HA 0.047 4.397 4.350 -0.001 0.000 0.204 255 E C -0.421 175.921 176.600 -0.430 0.000 0.820 255 E CA 0.077 56.349 56.400 -0.213 0.000 1.136 255 E CB 0.327 29.895 29.700 -0.221 0.000 1.129 255 E HN 0.425 nan 8.360 nan 0.000 0.530 256 Y N 0.069 120.299 120.300 -0.118 0.000 2.468 256 Y HA 0.718 5.267 4.550 -0.001 0.000 0.342 256 Y C -0.000 175.694 175.900 -0.343 0.000 1.021 256 Y CA -0.698 57.256 58.100 -0.242 0.000 1.079 256 Y CB 2.226 40.525 38.460 -0.269 0.000 1.226 256 Y HN 0.105 nan 8.280 nan 0.000 0.460 257 A N 1.198 123.846 122.820 -0.287 0.000 2.530 257 A HA 0.838 5.158 4.320 -0.001 0.000 0.288 257 A C -2.304 174.905 177.584 -0.626 0.000 1.172 257 A CA -0.794 51.017 52.037 -0.376 0.000 0.733 257 A CB 1.068 20.017 19.000 -0.085 0.000 1.320 257 A HN 0.669 nan 8.150 nan 0.000 0.419 258 Y N 0.878 121.127 120.300 -0.085 0.000 2.341 258 Y HA 0.419 4.969 4.550 -0.001 0.000 0.338 258 Y C 0.489 176.287 175.900 -0.170 0.000 0.965 258 Y CA -0.543 57.382 58.100 -0.291 0.000 1.108 258 Y CB 1.751 39.873 38.460 -0.563 0.000 1.180 258 Y HN 0.534 nan 8.280 nan 0.000 0.458 259 K N 3.975 124.360 120.400 -0.025 0.000 2.295 259 K HA 0.525 4.845 4.320 -0.001 0.000 0.270 259 K C -0.823 175.819 176.600 0.070 0.000 1.011 259 K CA -0.003 56.323 56.287 0.065 0.000 0.953 259 K CB 0.818 33.389 32.500 0.118 0.000 0.956 259 K HN 0.622 nan 8.250 nan 0.000 0.477 260 I N 2.043 122.706 120.570 0.155 0.000 2.680 260 I HA 0.137 4.306 4.170 -0.001 0.000 0.291 260 I C -1.328 174.884 176.117 0.159 0.000 1.244 260 I CA -0.897 60.518 61.300 0.191 0.000 1.042 260 I CB 2.317 40.439 38.000 0.203 0.000 1.277 260 I HN 0.218 nan 8.210 nan 0.000 0.423 261 V N 5.609 125.610 119.914 0.145 0.000 2.443 261 V HA 0.390 4.509 4.120 -0.001 0.000 0.293 261 V C -0.365 175.750 176.094 0.035 0.000 1.021 261 V CA -0.728 61.621 62.300 0.082 0.000 0.848 261 V CB 2.008 33.870 31.823 0.066 0.000 0.998 261 V HN 0.602 nan 8.190 nan 0.000 0.424 262 K N 4.219 124.637 120.400 0.030 0.000 2.265 262 K HA 0.539 4.858 4.320 -0.001 0.000 0.267 262 K C 0.154 176.754 176.600 -0.000 0.000 0.994 262 K CA -0.201 56.086 56.287 0.001 0.000 0.860 262 K CB 1.008 33.527 32.500 0.031 0.000 1.099 262 K HN 0.525 nan 8.250 nan 0.000 0.448 263 K N 2.786 123.172 120.400 -0.023 0.000 2.536 263 K HA 0.185 4.505 4.320 -0.001 0.000 0.203 263 K C -0.778 175.815 176.600 -0.012 0.000 1.063 263 K CA -0.319 55.962 56.287 -0.010 0.000 1.063 263 K CB 0.781 33.274 32.500 -0.012 0.000 0.843 263 K HN 0.620 nan 8.250 nan 0.000 0.521 264 D N 0.391 120.777 120.400 -0.023 0.000 2.340 264 D HA 0.336 4.976 4.640 -0.001 0.000 0.243 264 D C 0.390 176.651 176.300 -0.066 0.000 0.988 264 D CA 0.058 54.012 54.000 -0.076 0.000 0.959 264 D CB 2.063 42.842 40.800 -0.036 0.000 1.226 264 D HN 0.092 nan 8.370 nan 0.000 0.509 265 S N -0.119 115.507 115.700 -0.122 0.000 4.143 265 S HA 0.593 5.063 4.470 -0.001 0.000 0.215 265 S C -0.144 174.407 174.600 -0.081 0.000 1.163 265 S CA -0.300 57.870 58.200 -0.050 0.000 1.458 265 S CB 1.869 65.083 63.200 0.024 0.000 1.636 265 S HN 0.452 nan 8.310 nan 0.000 0.716 266 T N -0.380 114.161 114.554 -0.023 0.000 2.718 266 T HA 0.621 4.970 4.350 -0.001 0.000 0.306 266 T C -2.188 172.520 174.700 0.013 0.000 1.485 266 T CA -0.542 61.563 62.100 0.009 0.000 0.997 266 T CB 1.121 70.011 68.868 0.036 0.000 1.504 266 T HN 0.484 nan 8.240 nan 0.000 0.497 267 I N 2.396 122.963 120.570 -0.004 0.000 2.331 267 I HA 0.506 4.676 4.170 -0.001 0.000 0.292 267 I C 0.211 176.311 176.117 -0.028 0.000 0.998 267 I CA -0.203 61.078 61.300 -0.031 0.000 1.267 267 I CB 1.392 39.342 38.000 -0.083 0.000 1.386 267 I HN 0.583 nan 8.210 nan 0.000 0.476 268 M N 6.463 126.058 119.600 -0.007 0.000 2.318 268 M HA 0.420 4.899 4.480 -0.001 0.000 0.347 268 M C -0.868 175.397 176.300 -0.059 0.000 1.175 268 M CA -0.500 54.775 55.300 -0.041 0.000 1.075 268 M CB 0.655 33.244 32.600 -0.019 0.000 1.614 268 M HN 0.293 nan 8.290 nan 0.000 0.456 269 K N 3.250 123.602 120.400 -0.079 0.000 2.263 269 K HA 0.442 4.761 4.320 -0.001 0.000 0.272 269 K C -1.225 175.323 176.600 -0.087 0.000 1.033 269 K CA -0.232 56.011 56.287 -0.075 0.000 0.884 269 K CB 1.484 33.949 32.500 -0.059 0.000 1.107 269 K HN 0.747 nan 8.250 nan 0.000 0.460 270 S N 1.710 117.365 115.700 -0.076 0.000 2.550 270 S HA 0.275 4.744 4.470 -0.001 0.000 0.270 270 S C -0.384 174.179 174.600 -0.062 0.000 1.145 270 S CA -0.571 57.584 58.200 -0.075 0.000 0.852 270 S CB 1.077 64.230 63.200 -0.080 0.000 1.119 270 S HN 0.465 nan 8.310 nan 0.000 0.465 271 E N 2.077 122.245 120.200 -0.052 0.000 2.481 271 E HA 0.274 4.624 4.350 -0.001 0.000 0.198 271 E C 0.171 176.746 176.600 -0.041 0.000 1.027 271 E CA -0.032 56.340 56.400 -0.046 0.000 0.900 271 E CB 0.082 29.761 29.700 -0.035 0.000 0.993 271 E HN 0.535 nan 8.360 nan 0.000 0.482 272 L N 1.229 122.428 121.223 -0.041 0.000 2.464 272 L HA 0.147 4.486 4.340 -0.001 0.000 0.264 272 L C 0.732 177.590 176.870 -0.020 0.000 1.199 272 L CA 0.236 55.059 54.840 -0.029 0.000 0.818 272 L CB 0.570 42.610 42.059 -0.032 0.000 1.102 272 L HN -0.109 nan 8.230 nan 0.000 0.473 273 E N 0.065 120.261 120.200 -0.007 0.000 2.222 273 E HA 0.189 4.539 4.350 -0.001 0.000 0.267 273 E C -1.120 175.516 176.600 0.060 0.000 0.963 273 E CA -0.872 55.538 56.400 0.017 0.000 0.837 273 E CB 1.520 31.225 29.700 0.010 0.000 1.183 273 E HN 0.281 nan 8.360 nan 0.000 0.403 274 Y N 0.689 120.956 120.300 -0.056 0.000 2.904 274 Y HA 0.132 4.682 4.550 -0.001 0.000 0.336 274 Y C 0.234 176.121 175.900 -0.023 0.000 1.263 274 Y CA 0.703 58.778 58.100 -0.042 0.000 1.547 274 Y CB 0.479 38.907 38.460 -0.055 0.000 1.272 274 Y HN 0.440 nan 8.280 nan 0.000 0.596 275 G N 5.249 113.718 108.800 -0.551 0.000 2.683 275 G HA2 0.306 4.266 3.960 -0.001 0.000 0.299 275 G HA3 0.306 4.266 3.960 -0.001 0.000 0.299 275 G C -1.321 173.099 174.900 -0.800 0.000 1.432 275 G CA -1.222 43.592 45.100 -0.476 0.000 0.978 275 G HN 0.705 nan 8.290 nan 0.000 0.513 276 N N 0.422 118.747 118.700 -0.625 0.000 2.411 276 N HA 0.387 5.126 4.740 -0.001 0.000 0.261 276 N C -0.108 175.247 175.510 -0.259 0.000 1.248 276 N CA 0.329 53.116 53.050 -0.437 0.000 0.885 276 N CB 1.095 39.526 38.487 -0.094 0.000 1.062 276 N HN 0.700 nan 8.380 nan 0.000 0.471 277 c N 2.412 120.902 118.600 -0.183 0.000 2.764 277 c HA 0.444 5.013 4.570 -0.001 0.000 0.331 277 c C -2.026 172.036 174.090 -0.047 0.000 1.166 277 c CA -0.916 55.338 56.329 -0.125 0.000 1.099 277 c CB 0.388 42.779 42.510 -0.198 0.000 1.330 277 c HN 0.880 nan 8.230 nan 0.000 0.519 278 N N 1.173 119.863 118.700 -0.017 0.000 2.235 278 N HA 0.887 5.627 4.740 -0.001 0.000 0.293 278 N C -0.660 174.855 175.510 0.008 0.000 1.083 278 N CA 0.517 53.577 53.050 0.016 0.000 0.801 278 N CB 2.514 41.015 38.487 0.023 0.000 1.559 278 N HN 1.090 nan 8.380 nan 0.000 0.472 279 T N -1.165 113.400 114.554 0.018 0.000 2.812 279 T HA 0.458 4.808 4.350 -0.001 0.000 0.294 279 T C 0.235 174.934 174.700 -0.002 0.000 1.159 279 T CA -0.746 61.353 62.100 -0.002 0.000 1.008 279 T CB 1.629 70.485 68.868 -0.021 0.000 1.289 279 T HN 0.368 nan 8.240 nan 0.000 0.514 280 K N -0.734 119.654 120.400 -0.019 0.000 2.358 280 K HA 0.415 4.735 4.320 -0.001 0.000 0.197 280 K C -0.268 176.302 176.600 -0.051 0.000 1.025 280 K CA -0.103 56.169 56.287 -0.025 0.000 1.104 280 K CB 0.277 32.764 32.500 -0.022 0.000 0.855 280 K HN 0.636 nan 8.250 nan 0.000 0.531 281 c N 0.995 119.552 118.600 -0.071 0.000 2.947 281 c HA 0.337 4.907 4.570 -0.001 0.000 0.401 281 c C -1.693 172.314 174.090 -0.138 0.000 1.019 281 c CA -0.719 55.543 56.329 -0.112 0.000 1.230 281 c CB 0.917 43.360 42.510 -0.113 0.000 1.644 281 c HN 0.366 nan 8.230 nan 0.000 0.523 282 Q N 2.954 122.636 119.800 -0.197 0.000 2.399 282 Q HA 0.908 5.247 4.340 -0.001 0.000 0.276 282 Q C -0.823 175.027 176.000 -0.249 0.000 1.098 282 Q CA -0.006 55.662 55.803 -0.225 0.000 0.827 282 Q CB 2.354 30.888 28.738 -0.339 0.000 1.386 282 Q HN 0.793 nan 8.270 nan 0.000 0.443 283 T N 3.232 117.646 114.554 -0.233 0.000 3.041 283 T HA 0.344 4.694 4.350 -0.001 0.000 0.321 283 T C -2.358 172.164 174.700 -0.295 0.000 1.184 283 T CA -1.089 60.854 62.100 -0.263 0.000 1.050 283 T CB 1.577 70.323 68.868 -0.203 0.000 1.159 283 T HN 0.521 nan 8.240 nan 0.000 0.469 284 P HA -0.060 nan 4.420 nan 0.000 0.222 284 P C 1.010 178.153 177.300 -0.262 0.000 1.142 284 P CA 1.264 64.163 63.100 -0.336 0.000 0.788 284 P CB 0.093 31.511 31.700 -0.470 0.000 0.767 285 M N -2.173 117.242 119.600 -0.307 0.000 2.492 285 M HA 0.301 4.780 4.480 -0.001 0.000 0.255 285 M C 0.877 176.871 176.300 -0.510 0.000 1.139 285 M CA 0.439 55.530 55.300 -0.347 0.000 1.096 285 M CB 0.648 33.032 32.600 -0.361 0.000 1.360 285 M HN -0.054 nan 8.290 nan 0.000 0.480 286 G N 0.165 108.745 108.800 -0.367 0.000 2.352 286 G HA2 0.436 4.396 3.960 -0.001 0.000 0.302 286 G HA3 0.436 4.396 3.960 -0.001 0.000 0.302 286 G C -1.818 173.020 174.900 -0.103 0.000 1.370 286 G CA -0.607 44.388 45.100 -0.175 0.000 0.918 286 G HN 0.224 nan 8.290 nan 0.000 0.610 287 A N -0.649 122.154 122.820 -0.028 0.000 2.386 287 A HA 0.745 5.064 4.320 -0.001 0.000 0.248 287 A C 0.151 177.736 177.584 0.001 0.000 1.082 287 A CA -0.060 51.957 52.037 -0.032 0.000 0.789 287 A CB 0.198 19.185 19.000 -0.022 0.000 1.025 287 A HN 0.932 nan 8.150 nan 0.000 0.490 288 I N 1.666 122.213 120.570 -0.040 0.000 2.389 288 I HA 0.161 4.330 4.170 -0.001 0.000 0.288 288 I C -0.177 175.919 176.117 -0.034 0.000 0.999 288 I CA -0.567 60.714 61.300 -0.032 0.000 1.129 288 I CB 1.734 39.678 38.000 -0.093 0.000 1.288 288 I HN 0.624 nan 8.210 nan 0.000 0.444 289 N N 5.169 123.860 118.700 -0.015 0.000 2.968 289 N HA 0.063 4.803 4.740 -0.001 0.000 0.271 289 N C -0.164 175.337 175.510 -0.015 0.000 1.174 289 N CA -0.137 52.904 53.050 -0.016 0.000 1.096 289 N CB 0.250 38.731 38.487 -0.010 0.000 1.403 289 N HN 0.611 nan 8.380 nan 0.000 0.522 290 S N 0.170 115.854 115.700 -0.026 0.000 2.576 290 S HA 0.338 4.808 4.470 -0.001 0.000 0.276 290 S C 0.757 175.346 174.600 -0.018 0.000 1.339 290 S CA -0.448 57.737 58.200 -0.024 0.000 1.039 290 S CB 1.447 64.621 63.200 -0.044 0.000 0.902 290 S HN 0.341 nan 8.310 nan 0.000 0.516 291 S N 0.312 116.004 115.700 -0.013 0.000 2.490 291 S HA 0.207 4.676 4.470 -0.001 0.000 0.280 291 S C 0.171 174.757 174.600 -0.024 0.000 1.048 291 S CA -0.424 57.765 58.200 -0.017 0.000 1.263 291 S CB -0.075 63.120 63.200 -0.008 0.000 1.053 291 S HN 0.598 nan 8.310 nan 0.000 0.538 292 M N 2.930 122.525 119.600 -0.008 0.000 2.240 292 M HA 0.260 4.739 4.480 -0.001 0.000 0.333 292 M C -2.031 174.218 176.300 -0.085 0.000 1.110 292 M CA -1.961 53.335 55.300 -0.006 0.000 1.173 292 M CB -0.664 31.972 32.600 0.060 0.000 1.458 292 M HN -0.068 nan 8.290 nan 0.000 0.458 293 P HA 0.200 nan 4.420 nan 0.000 0.255 293 P C -0.857 175.949 177.300 -0.824 0.000 1.248 293 P CA 0.538 63.306 63.100 -0.553 0.000 0.807 293 P CB 0.099 31.329 31.700 -0.784 0.000 1.150 294 F N 0.560 120.557 119.950 0.078 0.000 2.591 294 F HA 0.429 4.956 4.527 -0.001 0.000 0.309 294 F C 0.624 176.514 175.800 0.149 0.000 1.098 294 F CA -0.963 57.086 58.000 0.080 0.000 0.937 294 F CB 1.681 40.685 39.000 0.007 0.000 1.250 294 F HN -0.093 nan 8.300 nan 0.000 0.447 295 H N 0.620 119.831 119.070 0.234 0.000 2.949 295 H HA 0.486 5.041 4.556 -0.001 0.000 0.356 295 H C -1.415 174.004 175.328 0.151 0.000 1.212 295 H CA -1.107 55.050 56.048 0.181 0.000 1.136 295 H CB 2.016 31.887 29.762 0.182 0.000 1.869 295 H HN 0.608 nan 8.280 nan 0.000 0.556 296 N N 1.115 119.847 118.700 0.053 0.000 2.305 296 N HA 0.073 4.813 4.740 -0.001 0.000 0.248 296 N C 0.538 176.238 175.510 0.316 0.000 1.290 296 N CA -0.315 52.697 53.050 -0.064 0.000 0.873 296 N CB 0.070 38.497 38.487 -0.100 0.000 1.261 296 N HN 0.484 nan 8.380 nan 0.000 0.504 297 I N -0.251 120.653 120.570 0.556 0.000 2.162 297 I HA -0.006 4.164 4.170 -0.001 0.000 0.238 297 I C 0.272 176.620 176.117 0.384 0.000 1.076 297 I CA 1.261 62.844 61.300 0.472 0.000 1.353 297 I CB -0.717 37.559 38.000 0.459 0.000 1.063 297 I HN 0.292 nan 8.210 nan 0.000 0.408 298 H N 0.585 119.779 119.070 0.206 0.000 3.123 298 H HA 0.176 4.731 4.556 -0.001 0.000 0.346 298 H C -2.200 172.754 175.328 -0.623 0.000 1.138 298 H CA -0.943 54.998 56.048 -0.179 0.000 1.273 298 H CB 2.773 32.477 29.762 -0.098 0.000 1.926 298 H HN -0.210 nan 8.280 nan 0.000 0.524 299 P HA -0.014 nan 4.420 nan 0.000 0.219 299 P C 0.566 177.784 177.300 -0.138 0.000 1.150 299 P CA 0.602 63.264 63.100 -0.730 0.000 0.814 299 P CB 0.820 32.196 31.700 -0.540 0.000 0.787 300 L N 1.598 122.881 121.223 0.099 0.000 2.423 300 L HA 0.190 4.530 4.340 -0.001 0.000 0.249 300 L C 0.960 177.757 176.870 -0.122 0.000 1.276 300 L CA -0.451 54.369 54.840 -0.032 0.000 1.199 300 L CB -0.713 41.318 42.059 -0.047 0.000 1.407 300 L HN 0.010 nan 8.230 nan 0.000 0.410 301 T N -1.580 112.924 114.554 -0.083 0.000 2.912 301 T HA 0.754 5.104 4.350 -0.001 0.000 0.280 301 T C -0.172 174.445 174.700 -0.137 0.000 0.989 301 T CA -0.633 61.394 62.100 -0.122 0.000 0.995 301 T CB 2.209 71.031 68.868 -0.076 0.000 1.077 301 T HN 0.163 nan 8.240 nan 0.000 0.531 302 I N 0.934 121.385 120.570 -0.198 0.000 2.512 302 I HA 0.643 4.812 4.170 -0.001 0.000 0.287 302 I C 0.597 176.600 176.117 -0.189 0.000 1.069 302 I CA -0.302 60.874 61.300 -0.207 0.000 1.056 302 I CB 1.540 39.330 38.000 -0.350 0.000 1.229 302 I HN 1.241 nan 8.210 nan 0.000 0.429 303 G N 4.939 113.671 108.800 -0.113 0.000 2.250 303 G HA2 -0.020 3.939 3.960 -0.001 0.000 0.252 303 G HA3 -0.020 3.939 3.960 -0.001 0.000 0.252 303 G C -1.345 173.525 174.900 -0.051 0.000 1.325 303 G CA -0.838 44.212 45.100 -0.083 0.000 1.091 303 G HN 0.522 nan 8.290 nan 0.000 0.476 304 E N 0.085 120.258 120.200 -0.046 0.000 2.070 304 E HA 0.530 4.880 4.350 -0.001 0.000 0.261 304 E C -0.529 176.046 176.600 -0.041 0.000 0.926 304 E CA -0.401 55.979 56.400 -0.032 0.000 0.760 304 E CB 0.905 30.590 29.700 -0.026 0.000 1.133 304 E HN 0.630 nan 8.360 nan 0.000 0.420 305 c N 3.545 122.126 118.600 -0.030 0.000 2.562 305 c HA 0.560 5.130 4.570 -0.001 0.000 0.332 305 c C -2.043 172.056 174.090 0.014 0.000 1.201 305 c CA -1.814 54.493 56.329 -0.037 0.000 1.803 305 c CB 0.890 43.367 42.510 -0.054 0.000 2.328 305 c HN 0.598 nan 8.230 nan 0.000 0.500 306 P HA 0.072 nan 4.420 nan 0.000 0.266 306 P C -0.718 176.741 177.300 0.266 0.000 1.195 306 P CA 0.138 63.294 63.100 0.093 0.000 0.768 306 P CB 0.379 32.172 31.700 0.155 0.000 0.838 307 K N 2.336 122.822 120.400 0.143 0.000 2.484 307 K HA -0.026 4.293 4.320 -0.001 0.000 0.280 307 K C 0.131 176.893 176.600 0.270 0.000 1.013 307 K CA 0.218 56.641 56.287 0.227 0.000 1.029 307 K CB -0.213 32.412 32.500 0.208 0.000 0.902 307 K HN 0.503 nan 8.250 nan 0.000 0.481 308 Y N 2.558 122.866 120.300 0.013 0.000 2.319 308 Y HA 0.250 4.799 4.550 -0.001 0.000 0.328 308 Y C -0.351 175.470 175.900 -0.130 0.000 1.133 308 Y CA -0.246 57.658 58.100 -0.326 0.000 1.265 308 Y CB 0.879 39.161 38.460 -0.296 0.000 1.218 308 Y HN 0.277 nan 8.280 nan 0.000 0.508 309 V N 6.470 125.881 119.914 -0.838 0.000 3.078 309 V HA 0.329 4.448 4.120 -0.001 0.000 0.311 309 V C -1.078 174.585 176.094 -0.718 0.000 1.138 309 V CA -1.413 60.550 62.300 -0.562 0.000 1.007 309 V CB 2.326 33.961 31.823 -0.314 0.000 1.045 309 V HN 0.712 nan 8.190 nan 0.000 0.432 310 K N 2.997 123.133 120.400 -0.440 0.000 2.290 310 K HA 0.613 4.932 4.320 -0.001 0.000 0.250 310 K C -0.603 175.864 176.600 -0.222 0.000 1.092 310 K CA 0.089 56.181 56.287 -0.325 0.000 1.006 310 K CB 0.457 32.829 32.500 -0.214 0.000 1.549 310 K HN 0.880 nan 8.250 nan 0.000 0.436 311 S N 1.182 116.759 115.700 -0.205 0.000 2.627 311 S HA 0.280 4.749 4.470 -0.001 0.000 0.268 311 S C -0.383 174.155 174.600 -0.104 0.000 1.130 311 S CA -1.005 57.110 58.200 -0.142 0.000 0.819 311 S CB 0.789 63.897 63.200 -0.154 0.000 1.100 311 S HN 0.453 nan 8.310 nan 0.000 0.465 312 N N 0.176 118.833 118.700 -0.071 0.000 2.407 312 N HA 0.202 4.941 4.740 -0.001 0.000 0.182 312 N C -0.226 175.264 175.510 -0.034 0.000 1.079 312 N CA 0.206 53.232 53.050 -0.041 0.000 0.882 312 N CB 0.091 38.560 38.487 -0.029 0.000 1.106 312 N HN 0.474 nan 8.380 nan 0.000 0.461 313 R N 0.783 121.255 120.500 -0.048 0.000 2.409 313 R HA 0.462 4.801 4.340 -0.001 0.000 0.313 313 R C -0.967 175.300 176.300 -0.055 0.000 0.953 313 R CA -0.321 55.756 56.100 -0.038 0.000 0.849 313 R CB 1.367 31.647 30.300 -0.033 0.000 1.171 313 R HN -0.016 nan 8.270 nan 0.000 0.458 314 L N 4.356 125.556 121.223 -0.037 0.000 2.457 314 L HA 0.389 4.729 4.340 -0.001 0.000 0.252 314 L C -0.859 176.012 176.870 0.000 0.000 1.132 314 L CA -0.685 54.129 54.840 -0.043 0.000 0.938 314 L CB 1.739 43.756 42.059 -0.070 0.000 1.246 314 L HN 0.221 nan 8.230 nan 0.000 0.476 315 V N 3.101 123.013 119.914 -0.005 0.000 2.384 315 V HA 0.385 4.505 4.120 -0.001 0.000 0.287 315 V C -0.155 175.946 176.094 0.012 0.000 1.020 315 V CA -0.492 61.814 62.300 0.010 0.000 0.850 315 V CB 2.305 34.132 31.823 0.006 0.000 0.987 315 V HN 0.330 nan 8.190 nan 0.000 0.436 316 L N 4.534 125.772 121.223 0.025 0.000 2.309 316 L HA 0.770 5.110 4.340 -0.001 0.000 0.282 316 L C 0.584 177.472 176.870 0.031 0.000 1.036 316 L CA -0.136 54.721 54.840 0.027 0.000 0.806 316 L CB 1.548 43.630 42.059 0.038 0.000 1.220 316 L HN 0.746 nan 8.230 nan 0.000 0.429 317 A N 3.245 126.080 122.820 0.026 0.000 2.404 317 A HA 0.464 4.783 4.320 -0.001 0.000 0.273 317 A C 0.803 178.416 177.584 0.048 0.000 1.144 317 A CA 0.123 52.179 52.037 0.032 0.000 0.806 317 A CB -0.085 18.925 19.000 0.017 0.000 1.080 317 A HN 0.918 nan 8.150 nan 0.000 0.509 318 T N 2.611 117.212 114.554 0.078 0.000 2.914 318 T HA 0.203 4.553 4.350 -0.001 0.000 0.240 318 T C 1.628 176.410 174.700 0.137 0.000 1.025 318 T CA 0.917 63.078 62.100 0.101 0.000 1.198 318 T CB -0.539 68.405 68.868 0.127 0.000 0.892 318 T HN 0.812 nan 8.240 nan 0.000 0.417 319 G N 1.558 110.486 108.800 0.214 0.000 2.679 319 G HA2 0.546 4.505 3.960 -0.001 0.000 0.202 319 G HA3 0.546 4.505 3.960 -0.001 0.000 0.202 319 G C -0.153 174.793 174.900 0.078 0.000 1.566 319 G CA -0.257 44.980 45.100 0.227 0.000 1.074 319 G HN 0.534 nan 8.290 nan 0.000 0.564 320 L N -3.606 117.637 121.223 0.033 0.000 2.170 320 L HA 0.676 5.015 4.340 -0.001 0.000 0.247 320 L C -0.222 176.627 176.870 -0.036 0.000 1.078 320 L CA -1.421 53.410 54.840 -0.015 0.000 0.936 320 L CB 1.292 43.327 42.059 -0.040 0.000 1.528 320 L HN 0.197 nan 8.230 nan 0.000 0.455 321 R N 1.685 122.143 120.500 -0.070 0.000 2.459 321 R HA 0.112 4.451 4.340 -0.001 0.000 0.301 321 R C -0.312 176.003 176.300 0.024 0.000 1.286 321 R CA 0.106 56.180 56.100 -0.042 0.000 1.046 321 R CB -0.664 29.593 30.300 -0.072 0.000 1.071 321 R HN 0.509 nan 8.270 nan 0.000 0.512 322 N N 2.216 120.915 118.700 -0.001 0.000 2.918 322 N HA 0.007 4.746 4.740 -0.001 0.000 0.247 322 N C -0.962 174.541 175.510 -0.010 0.000 1.117 322 N CA -0.206 52.839 53.050 -0.008 0.000 1.005 322 N CB 0.583 39.025 38.487 -0.075 0.000 1.297 322 N HN 0.451 nan 8.380 nan 0.000 0.513 323 S N 2.773 118.483 115.700 0.018 0.000 2.449 323 S HA 0.528 4.997 4.470 -0.001 0.000 0.310 323 S C -1.621 172.978 174.600 -0.001 0.000 1.096 323 S CA -1.015 57.188 58.200 0.006 0.000 1.095 323 S CB 1.403 64.611 63.200 0.014 0.000 1.007 323 S HN 0.400 nan 8.310 nan 0.000 0.474 324 P HA 0.000 nan 4.420 nan 0.000 0.216 324 P CA 0.000 63.087 63.100 -0.021 0.000 0.800 324 P CB 0.000 31.688 31.700 -0.020 0.000 0.726