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_G 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 3.960 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 0.137 120.537 120.400 0.000 0.000 2.433 11 D HA 0.517 5.156 4.640 -0.001 0.000 0.236 11 D C -0.639 175.662 176.300 0.001 0.000 1.026 11 D CA -0.204 53.797 54.000 0.000 0.000 0.884 11 D CB 2.574 43.374 40.800 0.001 0.000 1.384 11 D HN 0.330 nan 8.370 nan 0.000 0.477 12 Q N 0.619 120.419 119.800 0.000 0.000 2.387 12 Q HA 0.675 5.015 4.340 -0.001 0.000 0.273 12 Q C -0.751 175.250 176.000 0.001 0.000 1.089 12 Q CA -0.747 55.057 55.803 0.000 0.000 0.824 12 Q CB 2.977 31.715 28.738 -0.001 0.000 1.367 12 Q HN 0.363 nan 8.270 nan 0.000 0.443 13 I N 0.737 121.309 120.570 0.002 0.000 2.582 13 I HA 0.442 4.611 4.170 -0.001 0.000 0.292 13 I C -1.136 174.983 176.117 0.004 0.000 1.066 13 I CA -0.787 60.516 61.300 0.003 0.000 1.053 13 I CB 1.955 39.959 38.000 0.006 0.000 1.241 13 I HN 0.600 nan 8.210 nan 0.000 0.421 14 C N 6.278 125.580 119.300 0.003 0.000 2.408 14 C HA 0.581 5.041 4.460 -0.001 0.000 0.321 14 C C -0.077 174.918 174.990 0.007 0.000 1.245 14 C CA -0.657 58.362 59.018 0.003 0.000 1.523 14 C CB 1.009 28.745 27.740 -0.006 0.000 2.178 14 C HN 0.443 nan 8.230 nan 0.000 0.488 15 I N 3.044 123.624 120.570 0.017 0.000 2.342 15 I HA 0.624 4.793 4.170 -0.001 0.000 0.291 15 I C 0.882 177.020 176.117 0.035 0.000 1.010 15 I CA 0.984 62.303 61.300 0.032 0.000 1.308 15 I CB 0.713 38.739 38.000 0.044 0.000 1.400 15 I HN 0.859 nan 8.210 nan 0.000 0.488 16 G N 4.603 113.421 108.800 0.030 0.000 2.766 16 G HA2 0.698 4.658 3.960 -0.001 0.000 0.288 16 G HA3 0.698 4.658 3.960 -0.001 0.000 0.288 16 G C -1.688 173.254 174.900 0.070 0.000 1.408 16 G CA -0.568 44.523 45.100 -0.014 0.000 0.852 16 G HN 0.478 nan 8.290 nan 0.000 0.487 17 Y N -2.077 118.244 120.300 0.035 0.000 2.630 17 Y HA 0.783 5.332 4.550 -0.001 0.000 0.337 17 Y C 0.366 176.316 175.900 0.084 0.000 1.051 17 Y CA -1.424 56.712 58.100 0.059 0.000 1.121 17 Y CB 0.738 39.225 38.460 0.046 0.000 1.299 17 Y HN 0.770 nan 8.280 nan 0.000 0.498 18 H N 1.235 120.424 119.070 0.197 0.000 2.326 18 H HA 0.417 4.972 4.556 -0.001 0.000 0.358 18 H C -0.507 174.884 175.328 0.106 0.000 1.834 18 H CA 0.816 56.927 56.048 0.106 0.000 1.427 18 H CB 0.540 30.376 29.762 0.123 0.000 1.638 18 H HN 0.933 nan 8.280 nan 0.000 0.567 19 N N -0.986 117.463 118.700 -0.418 0.000 3.387 19 N HA 0.023 4.762 4.740 -0.001 0.000 0.294 19 N C -1.236 174.211 175.510 -0.105 0.000 1.519 19 N CA -0.448 52.480 53.050 -0.204 0.000 0.875 19 N CB -0.223 38.244 38.487 -0.034 0.000 1.657 19 N HN 0.579 nan 8.380 nan 0.000 0.527 20 N N -1.177 117.495 118.700 -0.046 0.000 2.410 20 N HA 0.117 4.857 4.740 -0.001 0.000 0.231 20 N C -0.558 174.937 175.510 -0.026 0.000 1.172 20 N CA -0.305 52.726 53.050 -0.032 0.000 0.849 20 N CB -0.331 38.148 38.487 -0.013 0.000 1.116 20 N HN 0.520 nan 8.380 nan 0.000 0.485 21 S N 0.006 115.680 115.700 -0.043 0.000 2.565 21 S HA 0.312 4.782 4.470 -0.001 0.000 0.274 21 S C 0.815 175.394 174.600 -0.035 0.000 1.309 21 S CA -0.256 57.921 58.200 -0.038 0.000 1.043 21 S CB 0.471 63.631 63.200 -0.067 0.000 0.939 21 S HN 0.484 nan 8.310 nan 0.000 0.504 22 T N 0.747 115.288 114.554 -0.022 0.000 3.170 22 T HA 0.347 4.696 4.350 -0.001 0.000 0.288 22 T C -0.105 174.587 174.700 -0.014 0.000 0.992 22 T CA -0.454 61.635 62.100 -0.018 0.000 0.909 22 T CB -0.184 68.676 68.868 -0.013 0.000 1.133 22 T HN 0.646 nan 8.240 nan 0.000 0.530 23 E N 2.301 122.493 120.200 -0.013 0.000 2.299 23 E HA 0.188 4.537 4.350 -0.001 0.000 0.272 23 E C -0.147 176.447 176.600 -0.011 0.000 1.043 23 E CA -0.020 56.376 56.400 -0.007 0.000 0.895 23 E CB 0.771 30.472 29.700 0.002 0.000 1.011 23 E HN 0.539 nan 8.360 nan 0.000 0.432 24 Q N 1.228 121.022 119.800 -0.010 0.000 2.260 24 Q HA 0.515 4.855 4.340 -0.001 0.000 0.238 24 Q C -0.681 175.313 176.000 -0.010 0.000 0.948 24 Q CA -0.510 55.286 55.803 -0.011 0.000 0.895 24 Q CB 1.894 30.624 28.738 -0.012 0.000 1.218 24 Q HN 0.252 nan 8.270 nan 0.000 0.470 25 V N 0.976 120.883 119.914 -0.012 0.000 3.087 25 V HA 0.280 4.400 4.120 -0.001 0.000 0.306 25 V C -1.435 174.650 176.094 -0.015 0.000 1.187 25 V CA -0.799 61.495 62.300 -0.011 0.000 0.999 25 V CB 2.654 34.473 31.823 -0.007 0.000 1.049 25 V HN 0.736 nan 8.190 nan 0.000 0.431 26 D N 1.036 121.425 120.400 -0.018 0.000 2.228 26 D HA 0.738 5.377 4.640 -0.001 0.000 0.247 26 D C -0.432 175.856 176.300 -0.021 0.000 0.995 26 D CA 0.025 54.013 54.000 -0.021 0.000 0.903 26 D CB 2.156 42.940 40.800 -0.026 0.000 1.205 26 D HN 0.524 nan 8.370 nan 0.000 0.459 27 T N 1.240 115.781 114.554 -0.021 0.000 2.906 27 T HA 0.331 4.681 4.350 -0.001 0.000 0.295 27 T C 0.548 175.235 174.700 -0.021 0.000 1.061 27 T CA -0.630 61.458 62.100 -0.020 0.000 1.000 27 T CB 1.265 70.121 68.868 -0.019 0.000 1.103 27 T HN 0.127 nan 8.240 nan 0.000 0.486 32 E N 0.909 121.099 120.200 -0.017 0.000 2.314 32 E HA 0.488 4.838 4.350 -0.001 0.000 0.272 32 E C -1.233 175.356 176.600 -0.018 0.000 0.884 32 E CA -0.676 55.713 56.400 -0.017 0.000 0.753 32 E CB 2.847 32.537 29.700 -0.018 0.000 1.213 32 E HN 0.012 nan 8.360 nan 0.000 0.432 33 K N 1.919 122.309 120.400 -0.017 0.000 2.221 33 K HA 0.418 4.738 4.320 -0.001 0.000 0.243 33 K C -0.822 175.769 176.600 -0.016 0.000 0.968 33 K CA -1.033 55.243 56.287 -0.018 0.000 0.846 33 K CB 1.012 33.501 32.500 -0.018 0.000 1.141 33 K HN 0.457 nan 8.250 nan 0.000 0.434 34 N N 1.113 119.804 118.700 -0.016 0.000 3.975 34 N HA -0.137 4.602 4.740 -0.001 0.000 0.313 34 N C -1.494 174.007 175.510 -0.015 0.000 2.165 34 N CA 0.912 53.953 53.050 -0.015 0.000 3.027 34 N CB -0.424 38.054 38.487 -0.014 0.000 0.322 34 N HN 0.692 nan 8.380 nan 0.000 0.812 35 T N 0.372 114.915 114.554 -0.018 0.000 2.952 35 T HA 0.723 5.073 4.350 -0.001 0.000 0.305 35 T C -0.295 174.388 174.700 -0.028 0.000 1.064 35 T CA -0.690 61.397 62.100 -0.021 0.000 1.008 35 T CB 2.277 71.133 68.868 -0.020 0.000 1.078 35 T HN 0.254 nan 8.240 nan 0.000 0.459 36 V N 1.902 121.794 119.914 -0.036 0.000 3.007 36 V HA 0.383 4.503 4.120 -0.001 0.000 0.311 36 V C 1.180 177.217 176.094 -0.096 0.000 1.120 36 V CA -0.806 61.466 62.300 -0.047 0.000 0.980 36 V CB 2.353 34.161 31.823 -0.024 0.000 1.033 36 V HN 1.074 nan 8.190 nan 0.000 0.429 37 T N 0.931 115.390 114.554 -0.158 0.000 2.701 37 T HA 0.019 4.369 4.350 -0.001 0.000 0.263 37 T C 0.368 174.696 174.700 -0.621 0.000 1.040 37 T CA 1.320 63.179 62.100 -0.402 0.000 1.147 37 T CB -0.156 68.439 68.868 -0.455 0.000 0.865 37 T HN 0.729 nan 8.240 nan 0.000 0.426 38 H N -0.312 118.791 119.070 0.054 0.000 2.851 38 H HA 0.759 5.314 4.556 -0.001 0.000 0.372 38 H C -0.747 174.598 175.328 0.028 0.000 1.158 38 H CA -1.001 55.071 56.048 0.041 0.000 1.159 38 H CB 1.974 31.762 29.762 0.043 0.000 1.757 38 H HN 0.377 nan 8.280 nan 0.000 0.546 39 A N 1.503 124.406 122.820 0.139 0.000 2.587 39 A HA 0.520 4.839 4.320 -0.001 0.000 0.293 39 A C -1.271 176.353 177.584 0.067 0.000 1.087 39 A CA -0.705 51.381 52.037 0.081 0.000 0.692 39 A CB 2.725 21.753 19.000 0.046 0.000 1.291 39 A HN 0.578 nan 8.150 nan 0.000 0.407 40 Q N 0.820 120.651 119.800 0.052 0.000 2.292 40 Q HA 0.462 4.802 4.340 -0.001 0.000 0.270 40 Q C -1.629 174.397 176.000 0.042 0.000 1.024 40 Q CA -0.397 55.433 55.803 0.045 0.000 0.768 40 Q CB 1.712 30.475 28.738 0.043 0.000 1.250 40 Q HN 0.682 nan 8.270 nan 0.000 0.447 41 D N 3.658 124.083 120.400 0.041 0.000 2.351 41 D HA 0.125 4.764 4.640 -0.001 0.000 0.251 41 D C 0.390 176.728 176.300 0.063 0.000 1.137 41 D CA -0.097 53.929 54.000 0.045 0.000 0.879 41 D CB 1.022 41.845 40.800 0.038 0.000 1.181 41 D HN 0.615 nan 8.370 nan 0.000 0.448 42 I N 3.314 123.934 120.570 0.084 0.000 3.783 42 I HA 0.099 4.269 4.170 -0.001 0.000 0.310 42 I C 0.317 176.550 176.117 0.193 0.000 1.274 42 I CA 0.039 61.423 61.300 0.140 0.000 1.294 42 I CB -0.536 37.569 38.000 0.175 0.000 1.051 42 I HN 0.320 nan 8.210 nan 0.000 0.435 43 L N 1.405 122.713 121.223 0.141 0.000 2.287 43 L HA 0.412 4.752 4.340 -0.001 0.000 0.287 43 L C 0.029 176.977 176.870 0.130 0.000 1.022 43 L CA -0.378 54.556 54.840 0.156 0.000 0.814 43 L CB 1.064 43.169 42.059 0.077 0.000 1.217 43 L HN -0.025 nan 8.230 nan 0.000 0.420 44 E N 3.574 123.873 120.200 0.165 0.000 2.316 44 E HA 0.225 4.575 4.350 -0.001 0.000 0.275 44 E C -0.197 176.498 176.600 0.158 0.000 1.029 44 E CA 0.531 57.017 56.400 0.144 0.000 0.871 44 E CB 0.889 30.678 29.700 0.148 0.000 1.022 44 E HN 0.632 nan 8.360 nan 0.000 0.418 45 K N 2.484 122.950 120.400 0.110 0.000 2.481 45 K HA 0.217 4.537 4.320 -0.001 0.000 0.210 45 K C -0.444 176.201 176.600 0.074 0.000 1.161 45 K CA -0.289 56.061 56.287 0.105 0.000 1.023 45 K CB 0.767 33.305 32.500 0.064 0.000 0.971 45 K HN 0.192 nan 8.250 nan 0.000 0.577 46 K N 1.976 122.403 120.400 0.046 0.000 2.211 46 K HA 0.206 4.525 4.320 -0.001 0.000 0.275 46 K C -0.527 176.085 176.600 0.020 0.000 1.024 46 K CA -0.380 55.893 56.287 -0.023 0.000 0.887 46 K CB 1.192 33.674 32.500 -0.030 0.000 1.084 46 K HN 0.209 nan 8.250 nan 0.000 0.463 47 H N -0.559 118.522 119.070 0.018 0.000 2.812 47 H HA 0.394 4.950 4.556 -0.001 0.000 0.355 47 H C 0.200 175.524 175.328 -0.007 0.000 1.207 47 H CA -0.926 55.122 56.048 -0.001 0.000 1.217 47 H CB 0.697 30.461 29.762 0.004 0.000 1.874 47 H HN 0.444 nan 8.280 nan 0.000 0.581 48 N N -0.801 118.038 118.700 0.232 0.000 2.204 48 N HA 0.140 4.880 4.740 -0.001 0.000 0.219 48 N C 1.016 176.633 175.510 0.179 0.000 1.151 48 N CA 0.029 53.150 53.050 0.118 0.000 0.867 48 N CB 0.284 38.795 38.487 0.039 0.000 1.043 48 N HN 1.165 nan 8.380 nan 0.000 0.516 49 G N -0.076 108.971 108.800 0.411 0.000 2.180 49 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.263 49 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.263 49 G C -0.103 174.828 174.900 0.051 0.000 0.989 49 G CA 1.022 46.246 45.100 0.208 0.000 0.692 49 G HN 0.580 nan 8.290 nan 0.000 0.526 50 K N -1.235 119.177 120.400 0.019 0.000 2.395 50 K HA 0.768 5.087 4.320 -0.001 0.000 0.245 50 K C 0.167 176.750 176.600 -0.028 0.000 1.017 50 K CA -1.043 55.230 56.287 -0.023 0.000 0.852 50 K CB 1.332 33.798 32.500 -0.056 0.000 1.311 50 K HN 0.084 nan 8.250 nan 0.000 0.452 51 L N 1.342 122.559 121.223 -0.011 0.000 2.312 51 L HA 0.411 4.751 4.340 -0.001 0.000 0.281 51 L C -0.227 176.674 176.870 0.052 0.000 1.070 51 L CA -0.705 54.175 54.840 0.067 0.000 0.805 51 L CB 1.012 43.157 42.059 0.142 0.000 1.174 51 L HN 0.757 nan 8.230 nan 0.000 0.434 52 c N 2.026 120.705 118.600 0.132 0.000 3.382 52 c HA 0.537 5.106 4.570 -0.001 0.000 0.082 52 c C -0.272 173.969 174.090 0.253 0.000 2.409 52 c CA -0.660 55.726 56.329 0.095 0.000 1.501 52 c CB 0.996 43.512 42.510 0.010 0.000 2.575 52 c HN 0.581 nan 8.230 nan 0.000 0.439 53 L N 1.939 123.293 121.223 0.218 0.000 2.439 53 L HA 0.324 4.664 4.340 -0.001 0.000 0.270 53 L C -1.329 175.596 176.870 0.090 0.000 0.972 53 L CA 0.010 54.935 54.840 0.141 0.000 0.836 53 L CB 1.385 43.542 42.059 0.163 0.000 1.255 53 L HN 0.640 nan 8.230 nan 0.000 0.404 54 D N 3.536 123.969 120.400 0.055 0.000 2.740 54 D HA -0.183 4.457 4.640 -0.001 0.000 0.231 54 D C 1.208 177.536 176.300 0.046 0.000 1.194 54 D CA 1.718 55.742 54.000 0.039 0.000 0.673 54 D CB -0.395 40.423 40.800 0.029 0.000 0.995 54 D HN 1.065 nan 8.370 nan 0.000 0.411 55 G N -1.245 107.588 108.800 0.055 0.000 2.225 55 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.267 55 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.267 55 G C 0.293 175.229 174.900 0.061 0.000 1.024 55 G CA 0.379 45.512 45.100 0.056 0.000 0.784 55 G HN 0.707 nan 8.290 nan 0.000 0.507 56 V N 0.440 120.398 119.914 0.074 0.000 2.407 56 V HA 0.363 4.482 4.120 -0.001 0.000 0.291 56 V C 0.643 176.782 176.094 0.075 0.000 1.018 56 V CA -1.199 61.140 62.300 0.065 0.000 0.842 56 V CB 1.669 33.524 31.823 0.053 0.000 0.996 56 V HN 0.384 nan 8.190 nan 0.000 0.426 57 K N 6.015 126.441 120.400 0.043 0.000 2.380 57 K HA 0.226 4.546 4.320 -0.001 0.000 0.267 57 K C -2.348 174.170 176.600 -0.137 0.000 0.990 57 K CA -0.985 55.292 56.287 -0.018 0.000 0.946 57 K CB 0.342 32.764 32.500 -0.130 0.000 0.937 57 K HN 0.409 nan 8.250 nan 0.000 0.491 58 P HA 0.074 nan 4.420 nan 0.000 0.278 58 P C -1.007 175.965 177.300 -0.547 0.000 1.258 58 P CA -0.631 62.048 63.100 -0.701 0.000 0.811 58 P CB 0.600 31.574 31.700 -1.210 0.000 1.063 59 L N 2.343 123.151 121.223 -0.693 0.000 2.261 59 L HA 0.353 4.692 4.340 -0.001 0.000 0.289 59 L C -0.375 176.060 176.870 -0.726 0.000 1.059 59 L CA -0.239 54.091 54.840 -0.850 0.000 0.816 59 L CB -0.824 40.330 42.059 -1.508 0.000 1.191 59 L HN 0.187 nan 8.230 nan 0.000 0.431 60 I N 6.588 126.815 120.570 -0.572 0.000 2.347 60 I HA 0.238 4.407 4.170 -0.001 0.000 0.283 60 I C -0.412 175.428 176.117 -0.462 0.000 1.058 60 I CA -0.285 60.751 61.300 -0.441 0.000 1.202 60 I CB 0.595 38.407 38.000 -0.313 0.000 1.386 60 I HN 0.434 nan 8.210 nan 0.000 0.475 61 L N 6.585 127.516 121.223 -0.488 0.000 2.367 61 L HA 0.305 4.645 4.340 -0.001 0.000 0.275 61 L C 1.125 177.809 176.870 -0.309 0.000 1.129 61 L CA -0.360 54.209 54.840 -0.453 0.000 0.839 61 L CB 0.546 42.337 42.059 -0.446 0.000 1.133 61 L HN 0.588 nan 8.230 nan 0.000 0.453 62 R N 0.981 121.316 120.500 -0.275 0.000 2.033 62 R HA 0.048 4.387 4.340 -0.001 0.000 0.219 62 R C 0.574 176.781 176.300 -0.156 0.000 1.223 62 R CA 0.665 56.641 56.100 -0.207 0.000 0.971 62 R CB -0.186 29.991 30.300 -0.205 0.000 0.855 62 R HN 0.495 nan 8.270 nan 0.000 0.452 63 D N -0.599 119.717 120.400 -0.141 0.000 2.402 63 D HA 0.195 4.834 4.640 -0.001 0.000 0.216 63 D C -0.597 175.652 176.300 -0.085 0.000 1.128 63 D CA -0.011 53.928 54.000 -0.102 0.000 0.833 63 D CB 0.327 41.073 40.800 -0.090 0.000 0.971 63 D HN 0.117 nan 8.370 nan 0.000 0.503 64 c N 1.076 119.615 118.600 -0.103 0.000 2.411 64 c HA 0.571 5.140 4.570 -0.001 0.000 0.330 64 c C 0.936 174.989 174.090 -0.062 0.000 1.224 64 c CA -1.096 55.196 56.329 -0.062 0.000 1.770 64 c CB 1.130 43.617 42.510 -0.039 0.000 2.297 64 c HN 0.274 nan 8.230 nan 0.000 0.507 65 S N 1.820 117.511 115.700 -0.014 0.000 2.600 65 S HA 0.249 4.719 4.470 -0.001 0.000 0.265 65 S C 1.008 175.641 174.600 0.056 0.000 1.325 65 S CA -0.503 57.707 58.200 0.016 0.000 1.002 65 S CB 0.502 63.733 63.200 0.051 0.000 0.921 65 S HN 0.533 nan 8.310 nan 0.000 0.554 66 V N 1.961 121.928 119.914 0.089 0.000 2.287 66 V HA -0.199 3.921 4.120 -0.001 0.000 0.248 66 V C 3.010 179.166 176.094 0.103 0.000 1.053 66 V CA 2.325 64.732 62.300 0.179 0.000 1.027 66 V CB -1.977 29.895 31.823 0.082 0.000 0.646 66 V HN 1.031 nan 8.190 nan 0.000 0.447 67 A N 0.828 123.619 122.820 -0.049 0.000 1.873 67 A HA -0.200 4.120 4.320 -0.001 0.000 0.218 67 A C 2.483 179.943 177.584 -0.206 0.000 1.193 67 A CA 2.360 54.135 52.037 -0.436 0.000 0.629 67 A CB -1.512 17.004 19.000 -0.806 0.000 0.826 67 A HN 0.553 nan 8.150 nan 0.000 0.447 68 G N -1.673 107.090 108.800 -0.061 0.000 2.469 68 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.219 68 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.219 68 G C 1.398 176.352 174.900 0.090 0.000 1.150 68 G CA 1.351 46.475 45.100 0.041 0.000 0.763 68 G HN 0.803 nan 8.290 nan 0.000 0.561 69 W N 0.841 122.081 121.300 -0.101 0.000 2.418 69 W HA 0.198 4.858 4.660 -0.000 0.000 0.292 69 W C 2.107 178.596 176.519 -0.050 0.000 1.213 69 W CA 0.761 58.052 57.345 -0.091 0.000 1.283 69 W CB -0.374 28.988 29.460 -0.163 0.000 1.119 69 W HN 0.121 nan 8.180 nan 0.000 0.542 70 L N 0.363 121.351 121.223 -0.391 0.000 2.049 70 L HA -0.008 4.332 4.340 -0.001 0.000 0.203 70 L C 1.314 178.037 176.870 -0.245 0.000 1.074 70 L CA 0.377 54.863 54.840 -0.590 0.000 0.749 70 L CB -0.927 40.856 42.059 -0.460 0.000 0.907 70 L HN -0.205 nan 8.230 nan 0.000 0.439 71 L N -0.222 120.840 121.223 -0.269 0.000 2.467 71 L HA 0.116 4.455 4.340 -0.001 0.000 0.270 71 L C 0.867 177.696 176.870 -0.068 0.000 1.205 71 L CA -0.212 54.431 54.840 -0.328 0.000 0.828 71 L CB -0.043 41.466 42.059 -0.917 0.000 1.101 71 L HN 0.043 nan 8.230 nan 0.000 0.479 72 G N 1.426 110.275 108.800 0.081 0.000 3.064 72 G HA2 -0.010 3.949 3.960 -0.001 0.000 0.286 72 G HA3 -0.010 3.949 3.960 -0.001 0.000 0.286 72 G C 0.129 175.185 174.900 0.259 0.000 0.834 72 G CA -0.375 44.821 45.100 0.159 0.000 1.856 72 G HN 0.630 nan 8.290 nan 0.000 0.559 73 N N 2.726 121.587 118.700 0.268 0.000 2.447 73 N HA 0.088 4.827 4.740 -0.001 0.000 0.263 73 N C -1.319 174.253 175.510 0.104 0.000 1.226 73 N CA -1.721 51.444 53.050 0.191 0.000 0.906 73 N CB 1.827 40.414 38.487 0.168 0.000 1.060 73 N HN 0.018 nan 8.380 nan 0.000 0.468 74 P HA -0.112 nan 4.420 nan 0.000 0.219 74 P C 1.279 178.596 177.300 0.029 0.000 1.146 74 P CA 1.525 64.733 63.100 0.180 0.000 0.808 74 P CB 0.206 32.050 31.700 0.239 0.000 0.779 75 M N -2.681 116.894 119.600 -0.043 0.000 2.435 75 M HA 0.023 4.503 4.480 -0.001 0.000 0.265 75 M C 1.198 177.462 176.300 -0.060 0.000 1.104 75 M CA 0.504 55.741 55.300 -0.105 0.000 1.140 75 M CB -1.131 31.410 32.600 -0.098 0.000 1.372 75 M HN -0.093 nan 8.290 nan 0.000 0.456 76 c N 2.386 120.983 118.600 -0.006 0.000 2.779 76 c HA 0.164 4.733 4.570 -0.001 0.000 0.334 76 c C 0.727 174.844 174.090 0.045 0.000 1.406 76 c CA -0.546 55.791 56.329 0.012 0.000 2.281 76 c CB 0.080 42.634 42.510 0.073 0.000 2.437 76 c HN 0.553 nan 8.230 nan 0.000 0.748 77 D N -0.912 119.525 120.400 0.060 0.000 2.714 77 D HA 0.298 4.937 4.640 -0.001 0.000 0.278 77 D C 0.074 176.496 176.300 0.203 0.000 1.102 77 D CA -0.586 53.490 54.000 0.126 0.000 1.108 77 D CB 0.261 41.132 40.800 0.119 0.000 1.444 77 D HN 0.615 nan 8.370 nan 0.000 0.568 78 E N -0.451 119.877 120.200 0.212 0.000 2.452 78 E HA 0.025 4.374 4.350 -0.001 0.000 0.197 78 E C 0.470 177.257 176.600 0.311 0.000 1.022 78 E CA -0.421 56.118 56.400 0.232 0.000 0.890 78 E CB -0.202 29.555 29.700 0.096 0.000 0.918 78 E HN 0.363 nan 8.360 nan 0.000 0.496 79 F N 3.213 123.210 119.950 0.079 0.000 2.447 79 F HA 0.034 4.561 4.527 -0.001 0.000 0.339 79 F C -0.116 175.701 175.800 0.029 0.000 1.196 79 F CA -0.675 57.351 58.000 0.043 0.000 0.969 79 F CB -0.130 38.877 39.000 0.011 0.000 1.106 79 F HN -0.123 nan 8.300 nan 0.000 0.594 80 I N 4.360 125.283 120.570 0.588 0.000 2.795 80 I HA -0.009 4.161 4.170 -0.001 0.000 0.314 80 I C -0.532 175.744 176.117 0.264 0.000 1.502 80 I CA -0.609 60.916 61.300 0.375 0.000 0.781 80 I CB -0.793 37.281 38.000 0.124 0.000 1.902 80 I HN 0.235 nan 8.210 nan 0.000 0.681 81 N N 4.603 123.387 118.700 0.138 0.000 2.406 81 N HA 0.448 5.188 4.740 -0.001 0.000 0.265 81 N C -1.091 174.436 175.510 0.029 0.000 1.203 81 N CA -0.167 52.922 53.050 0.066 0.000 0.945 81 N CB 0.699 39.151 38.487 -0.057 0.000 1.165 81 N HN 0.351 nan 8.380 nan 0.000 0.485 82 P HA 0.204 nan 4.420 nan 0.000 0.489 82 P C -0.710 176.602 177.300 0.020 0.000 1.217 82 P CA 0.219 63.353 63.100 0.057 0.000 2.035 82 P CB 1.652 33.341 31.700 -0.017 0.000 1.397 83 E N 0.192 120.434 120.200 0.071 0.000 2.372 83 E HA 0.512 4.862 4.350 -0.001 0.000 0.279 83 E C -1.943 174.704 176.600 0.078 0.000 0.946 83 E CA -0.777 55.579 56.400 -0.074 0.000 0.769 83 E CB 1.858 31.540 29.700 -0.031 0.000 1.230 83 E HN 0.034 nan 8.360 nan 0.000 0.442 84 W N 1.581 122.813 121.300 -0.114 0.000 3.005 84 W HA 0.496 5.155 4.660 -0.001 0.000 0.343 84 W C -0.409 176.037 176.519 -0.122 0.000 1.243 84 W CA -0.113 57.132 57.345 -0.167 0.000 1.186 84 W CB 0.359 29.654 29.460 -0.276 0.000 1.453 84 W HN 0.330 nan 8.180 nan 0.000 0.575 85 S N -0.576 115.228 115.700 0.172 0.000 2.539 85 S HA 0.366 4.836 4.470 -0.001 0.000 0.226 85 S C -0.278 174.497 174.600 0.292 0.000 1.054 85 S CA 0.705 59.001 58.200 0.160 0.000 0.910 85 S CB -0.120 63.197 63.200 0.195 0.000 0.818 85 S HN 0.938 nan 8.310 nan 0.000 0.490 86 Y N -0.964 119.431 120.300 0.159 0.000 2.656 86 Y HA 0.765 5.315 4.550 -0.001 0.000 0.334 86 Y C -1.588 174.284 175.900 -0.046 0.000 1.179 86 Y CA -1.780 56.357 58.100 0.063 0.000 1.050 86 Y CB 0.566 39.016 38.460 -0.016 0.000 1.308 86 Y HN -0.039 nan 8.280 nan 0.000 0.456 87 I N 2.175 122.701 120.570 -0.072 0.000 2.525 87 I HA 0.583 4.753 4.170 -0.001 0.000 0.301 87 I C -0.957 175.046 176.117 -0.189 0.000 0.992 87 I CA -1.370 59.727 61.300 -0.339 0.000 1.162 87 I CB 2.039 39.815 38.000 -0.374 0.000 1.332 87 I HN 0.507 nan 8.210 nan 0.000 0.458 88 V N 5.255 124.995 119.914 -0.291 0.000 2.349 88 V HA 0.318 4.437 4.120 -0.001 0.000 0.284 88 V C -0.176 175.792 176.094 -0.210 0.000 1.014 88 V CA -0.675 61.523 62.300 -0.169 0.000 0.826 88 V CB 1.036 32.791 31.823 -0.112 0.000 1.009 88 V HN 0.683 nan 8.190 nan 0.000 0.431 89 E N 3.075 123.175 120.200 -0.165 0.000 2.248 89 E HA 0.449 4.799 4.350 -0.001 0.000 0.272 89 E C -0.314 176.219 176.600 -0.112 0.000 1.008 89 E CA -0.757 55.552 56.400 -0.151 0.000 0.856 89 E CB 1.919 31.543 29.700 -0.128 0.000 1.120 89 E HN 0.521 nan 8.360 nan 0.000 0.397 90 K N 0.414 120.753 120.400 -0.101 0.000 2.132 90 K HA 0.156 4.476 4.320 -0.001 0.000 0.240 90 K C 0.966 177.532 176.600 -0.058 0.000 1.036 90 K CA 0.017 56.259 56.287 -0.075 0.000 0.888 90 K CB 0.552 33.010 32.500 -0.071 0.000 1.071 90 K HN 0.572 nan 8.250 nan 0.000 0.502 91 A N 1.685 124.479 122.820 -0.045 0.000 1.865 91 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 91 A C 0.507 178.076 177.584 -0.026 0.000 1.191 91 A CA 1.524 53.542 52.037 -0.031 0.000 0.623 91 A CB -0.182 18.804 19.000 -0.023 0.000 0.826 91 A HN 0.719 nan 8.150 nan 0.000 0.444 92 N N 0.479 119.163 118.700 -0.026 0.000 2.790 92 N HA 0.276 5.016 4.740 -0.001 0.000 0.256 92 N C -3.087 172.408 175.510 -0.025 0.000 1.409 92 N CA -0.985 52.053 53.050 -0.019 0.000 0.799 92 N CB 0.868 39.347 38.487 -0.014 0.000 1.170 92 N HN 0.260 nan 8.380 nan 0.000 0.507 93 P HA -0.010 nan 4.420 nan 0.000 0.265 93 P C 1.203 178.487 177.300 -0.027 0.000 1.187 93 P CA -0.146 62.931 63.100 -0.038 0.000 0.766 93 P CB 1.402 33.078 31.700 -0.040 0.000 0.820 94 V N 1.135 121.029 119.914 -0.033 0.000 2.719 94 V HA -0.083 4.037 4.120 -0.001 0.000 0.252 94 V C 0.620 176.703 176.094 -0.019 0.000 1.065 94 V CA 1.370 63.654 62.300 -0.027 0.000 1.086 94 V CB -1.081 30.722 31.823 -0.034 0.000 0.700 94 V HN 0.524 nan 8.190 nan 0.000 0.467 95 N N 0.684 119.372 118.700 -0.019 0.000 2.417 95 N HA 0.455 5.194 4.740 -0.001 0.000 0.274 95 N C -0.690 174.829 175.510 0.016 0.000 0.987 95 N CA -0.355 52.692 53.050 -0.004 0.000 0.912 95 N CB 1.294 39.773 38.487 -0.014 0.000 1.177 95 N HN 0.158 nan 8.380 nan 0.000 0.490 96 L N 2.662 123.960 121.223 0.126 0.000 2.699 96 L HA -0.013 4.327 4.340 -0.001 0.000 0.283 96 L C 1.641 178.638 176.870 0.213 0.000 1.166 96 L CA -0.546 54.464 54.840 0.283 0.000 1.043 96 L CB -0.572 41.643 42.059 0.260 0.000 1.369 96 L HN 0.823 nan 8.230 nan 0.000 0.462 97 c N 2.173 120.851 118.600 0.130 0.000 2.393 97 c HA -0.245 4.324 4.570 -0.001 0.000 0.276 97 c C 1.366 175.488 174.090 0.053 0.000 1.215 97 c CA 0.093 56.421 56.329 -0.002 0.000 1.743 97 c CB -0.889 41.527 42.510 -0.157 0.000 2.044 97 c HN 0.606 nan 8.230 nan 0.000 0.464 98 Y N 4.981 125.261 120.300 -0.034 0.000 2.402 98 Y HA 0.432 4.981 4.550 -0.000 0.000 0.333 98 Y C -1.889 174.133 175.900 0.203 0.000 1.076 98 Y CA -2.488 55.681 58.100 0.115 0.000 1.299 98 Y CB 0.441 39.016 38.460 0.191 0.000 1.197 98 Y HN 0.301 nan 8.280 nan 0.000 0.517 99 P HA 0.389 nan 4.420 nan 0.000 0.272 99 P C -0.183 177.196 177.300 0.130 0.000 1.223 99 P CA 0.276 63.371 63.100 -0.009 0.000 0.784 99 P CB 1.613 33.239 31.700 -0.124 0.000 0.923 100 G N 0.509 109.395 108.800 0.143 0.000 2.399 100 G HA2 0.276 4.235 3.960 -0.001 0.000 0.256 100 G HA3 0.276 4.235 3.960 -0.001 0.000 0.256 100 G C -2.090 172.883 174.900 0.123 0.000 1.236 100 G CA -0.301 44.898 45.100 0.164 0.000 0.914 100 G HN 0.537 nan 8.290 nan 0.000 0.482 101 D N -1.103 119.364 120.400 0.111 0.000 2.602 101 D HA 0.669 5.309 4.640 -0.001 0.000 0.236 101 D C -1.880 174.470 176.300 0.083 0.000 1.209 101 D CA -0.280 53.764 54.000 0.073 0.000 0.831 101 D CB 2.834 43.640 40.800 0.011 0.000 1.478 101 D HN 0.244 nan 8.370 nan 0.000 0.438 102 F N 1.645 121.534 119.950 -0.101 0.000 2.518 102 F HA 0.345 4.871 4.527 -0.000 0.000 0.323 102 F C -0.238 175.505 175.800 -0.094 0.000 1.129 102 F CA -0.782 57.140 58.000 -0.131 0.000 0.920 102 F CB 1.492 40.297 39.000 -0.325 0.000 1.160 102 F HN 0.118 nan 8.300 nan 0.000 0.440 103 N N 3.447 122.070 118.700 -0.129 0.000 2.472 103 N HA 0.200 4.940 4.740 -0.001 0.000 0.277 103 N C -0.766 174.923 175.510 0.298 0.000 1.081 103 N CA 0.200 53.193 53.050 -0.094 0.000 0.973 103 N CB 0.529 38.662 38.487 -0.590 0.000 1.105 103 N HN 0.569 nan 8.380 nan 0.000 0.470 104 D N 1.635 122.209 120.400 0.289 0.000 2.708 104 D HA -0.267 4.373 4.640 -0.001 0.000 0.236 104 D C 0.324 177.001 176.300 0.628 0.000 1.146 104 D CA 0.444 54.699 54.000 0.425 0.000 0.662 104 D CB -1.006 40.041 40.800 0.412 0.000 1.059 104 D HN 0.544 nan 8.370 nan 0.000 0.428 105 Y N 0.791 121.302 120.300 0.352 0.000 2.114 105 Y HA -0.195 4.355 4.550 -0.001 0.000 0.284 105 Y C 2.035 177.971 175.900 0.060 0.000 1.143 105 Y CA 2.342 60.550 58.100 0.179 0.000 1.135 105 Y CB -0.164 38.322 38.460 0.043 0.000 0.980 105 Y HN 0.043 nan 8.280 nan 0.000 0.499 106 E N 0.230 120.442 120.200 0.021 0.000 2.058 106 E HA -0.199 4.151 4.350 -0.001 0.000 0.194 106 E C 2.160 178.760 176.600 -0.000 0.000 0.997 106 E CA 1.674 58.007 56.400 -0.110 0.000 0.801 106 E CB -0.257 29.428 29.700 -0.025 0.000 0.746 106 E HN 0.415 nan 8.360 nan 0.000 0.450 107 E N 0.214 120.500 120.200 0.143 0.000 2.058 107 E HA -0.205 4.145 4.350 -0.001 0.000 0.194 107 E C 2.178 178.892 176.600 0.191 0.000 0.997 107 E CA 0.766 57.299 56.400 0.220 0.000 0.801 107 E CB -0.372 29.525 29.700 0.328 0.000 0.746 107 E HN 0.178 nan 8.360 nan 0.000 0.450 108 L N 1.688 122.976 121.223 0.108 0.000 2.012 108 L HA -0.199 4.141 4.340 -0.001 0.000 0.210 108 L C 2.092 178.837 176.870 -0.208 0.000 1.073 108 L CA 1.919 56.566 54.840 -0.321 0.000 0.748 108 L CB -0.354 41.241 42.059 -0.774 0.000 0.891 108 L HN -0.045 nan 8.230 nan 0.000 0.431 109 K N -1.284 118.976 120.400 -0.234 0.000 2.052 109 K HA -0.332 3.988 4.320 -0.001 0.000 0.215 109 K C 2.233 178.790 176.600 -0.072 0.000 1.053 109 K CA 2.169 58.323 56.287 -0.223 0.000 0.934 109 K CB -0.610 31.667 32.500 -0.370 0.000 0.717 109 K HN 0.507 nan 8.250 nan 0.000 0.450 110 H N 0.464 119.480 119.070 -0.089 0.000 2.353 110 H HA -0.108 4.448 4.556 -0.001 0.000 0.300 110 H C 1.889 177.222 175.328 0.008 0.000 1.090 110 H CA 1.496 57.529 56.048 -0.026 0.000 1.327 110 H CB -0.132 29.631 29.762 0.000 0.000 1.383 110 H HN 0.079 nan 8.280 nan 0.000 0.508 111 L N -0.011 121.251 121.223 0.065 0.000 2.127 111 L HA -0.102 4.238 4.340 -0.001 0.000 0.211 111 L C 1.708 178.570 176.870 -0.012 0.000 1.089 111 L CA 1.524 56.384 54.840 0.032 0.000 0.757 111 L CB -0.359 41.733 42.059 0.055 0.000 0.899 111 L HN 0.420 nan 8.230 nan 0.000 0.434 112 L N -1.314 119.908 121.223 -0.001 0.000 2.585 112 L HA 0.036 4.376 4.340 -0.001 0.000 0.226 112 L C 2.328 179.332 176.870 0.224 0.000 1.113 112 L CA 0.654 55.562 54.840 0.113 0.000 0.876 112 L CB -0.228 41.911 42.059 0.134 0.000 1.072 112 L HN 0.379 nan 8.230 nan 0.000 0.468 113 S N 0.270 116.001 115.700 0.053 0.000 2.402 113 S HA -0.224 4.246 4.470 -0.001 0.000 0.233 113 S C 1.165 175.898 174.600 0.221 0.000 1.030 113 S CA 0.701 58.951 58.200 0.083 0.000 1.003 113 S CB -0.140 63.005 63.200 -0.091 0.000 0.813 113 S HN 0.482 nan 8.310 nan 0.000 0.477 114 R N 0.006 120.527 120.500 0.035 0.000 2.510 114 R HA 0.555 4.895 4.340 -0.001 0.000 0.294 114 R C -1.991 174.087 176.300 -0.370 0.000 1.056 114 R CA -0.633 55.384 56.100 -0.138 0.000 0.918 114 R CB 0.927 31.190 30.300 -0.063 0.000 1.187 114 R HN 0.209 nan 8.270 nan 0.000 0.437 115 I N 3.862 123.929 120.570 -0.838 0.000 2.545 115 I HA 0.167 4.337 4.170 -0.001 0.000 0.292 115 I C 0.381 176.173 176.117 -0.543 0.000 1.040 115 I CA -0.774 60.066 61.300 -0.766 0.000 1.068 115 I CB 2.087 39.344 38.000 -1.238 0.000 1.251 115 I HN 0.775 nan 8.210 nan 0.000 0.424 116 N N 3.120 121.671 118.700 -0.250 0.000 2.290 116 N HA -0.019 4.720 4.740 -0.001 0.000 0.179 116 N C 0.065 175.571 175.510 -0.007 0.000 1.016 116 N CA 1.097 54.083 53.050 -0.107 0.000 0.871 116 N CB 0.438 38.906 38.487 -0.032 0.000 0.987 116 N HN 0.595 nan 8.380 nan 0.000 0.431 117 H N -1.468 117.543 119.070 -0.098 0.000 3.038 117 H HA 0.283 4.838 4.556 -0.001 0.000 0.362 117 H C -1.962 173.424 175.328 0.095 0.000 1.167 117 H CA -0.653 55.394 56.048 -0.002 0.000 1.197 117 H CB 0.717 30.488 29.762 0.016 0.000 1.840 117 H HN -0.013 nan 8.280 nan 0.000 0.540 118 F N 3.378 123.059 119.950 -0.448 0.000 2.605 118 F HA 0.362 4.888 4.527 -0.000 0.000 0.320 118 F C -1.544 174.160 175.800 -0.159 0.000 1.159 118 F CA -0.312 57.600 58.000 -0.147 0.000 0.999 118 F CB 1.619 40.588 39.000 -0.052 0.000 1.258 118 F HN 0.642 nan 8.300 nan 0.000 0.464 119 E N 5.476 125.507 120.200 -0.282 0.000 2.335 119 E HA 0.237 4.587 4.350 -0.001 0.000 0.280 119 E C -1.898 174.647 176.600 -0.093 0.000 0.918 119 E CA -0.879 55.462 56.400 -0.099 0.000 0.765 119 E CB 2.037 31.754 29.700 0.028 0.000 1.218 119 E HN 0.617 nan 8.360 nan 0.000 0.425 120 K N 5.065 125.454 120.400 -0.017 0.000 2.211 120 K HA 0.387 4.706 4.320 -0.001 0.000 0.275 120 K C -0.856 175.712 176.600 -0.054 0.000 1.024 120 K CA -0.558 55.670 56.287 -0.099 0.000 0.887 120 K CB 0.678 33.148 32.500 -0.050 0.000 1.084 120 K HN 0.415 nan 8.250 nan 0.000 0.463 121 I N 3.508 124.029 120.570 -0.082 0.000 2.545 121 I HA 0.119 4.289 4.170 -0.001 0.000 0.292 121 I C 0.009 176.139 176.117 0.022 0.000 1.040 121 I CA -0.584 60.714 61.300 -0.002 0.000 1.068 121 I CB 1.880 39.858 38.000 -0.037 0.000 1.251 121 I HN 0.695 nan 8.210 nan 0.000 0.424 122 Q N 4.476 124.287 119.800 0.018 0.000 2.409 122 Q HA 0.076 4.416 4.340 -0.001 0.000 0.240 122 Q C 0.561 176.390 176.000 -0.285 0.000 1.226 122 Q CA -0.150 55.508 55.803 -0.241 0.000 0.895 122 Q CB 0.533 29.134 28.738 -0.228 0.000 1.491 122 Q HN 0.491 nan 8.270 nan 0.000 0.509 123 I N 4.085 124.441 120.570 -0.355 0.000 2.110 123 I HA -0.128 4.041 4.170 -0.001 0.000 0.236 123 I C 1.126 177.029 176.117 -0.357 0.000 1.068 123 I CA 1.171 62.174 61.300 -0.494 0.000 1.333 123 I CB -0.074 37.583 38.000 -0.571 0.000 1.054 123 I HN 0.632 nan 8.210 nan 0.000 0.402 124 I N -2.695 117.714 120.570 -0.268 0.000 2.846 124 I HA 0.272 4.442 4.170 -0.001 0.000 0.307 124 I C 1.318 177.292 176.117 -0.238 0.000 1.053 124 I CA -0.302 60.864 61.300 -0.223 0.000 1.050 124 I CB 1.773 39.683 38.000 -0.150 0.000 1.239 124 I HN 0.249 nan 8.210 nan 0.000 0.439 125 S N 1.800 117.498 115.700 -0.003 0.000 2.503 125 S HA -0.304 4.166 4.470 -0.001 0.000 0.350 125 S C 1.197 175.755 174.600 -0.071 0.000 1.001 125 S CA 1.683 59.885 58.200 0.003 0.000 1.095 125 S CB -1.981 61.215 63.200 -0.007 0.000 0.616 125 S HN 1.007 nan 8.310 nan 0.000 0.522 126 S N -1.682 113.872 115.700 -0.244 0.000 2.631 126 S HA 0.195 4.664 4.470 -0.001 0.000 0.217 126 S C -0.052 174.303 174.600 -0.409 0.000 0.958 126 S CA -0.729 57.265 58.200 -0.344 0.000 0.920 126 S CB -0.696 62.230 63.200 -0.457 0.000 0.776 126 S HN 0.710 nan 8.310 nan 0.000 0.517 127 W N 3.478 124.760 121.300 -0.030 0.000 2.247 127 W HA 0.396 5.056 4.660 -0.001 0.000 0.394 127 W C 1.531 178.054 176.519 0.007 0.000 0.939 127 W CA -0.505 56.835 57.345 -0.009 0.000 1.548 127 W CB 0.188 29.627 29.460 -0.034 0.000 1.610 127 W HN 0.372 nan 8.180 nan 0.000 0.336 128 S N -0.157 115.639 115.700 0.161 0.000 2.362 128 S HA -0.152 4.318 4.470 -0.001 0.000 0.221 128 S C 1.601 176.247 174.600 0.077 0.000 1.032 128 S CA 1.125 59.376 58.200 0.085 0.000 0.973 128 S CB -0.545 62.675 63.200 0.032 0.000 0.849 128 S HN 0.309 nan 8.310 nan 0.000 0.465 129 S N 0.539 116.297 115.700 0.097 0.000 2.618 129 S HA 0.426 4.896 4.470 -0.001 0.000 0.242 129 S C -0.417 174.006 174.600 -0.294 0.000 0.972 129 S CA -0.778 57.387 58.200 -0.058 0.000 1.004 129 S CB -0.472 62.676 63.200 -0.087 0.000 0.778 129 S HN 0.636 nan 8.310 nan 0.000 0.459 130 H N 0.098 119.148 119.070 -0.034 0.000 2.985 130 H HA 0.524 5.080 4.556 -0.001 0.000 0.360 130 H C -0.916 174.350 175.328 -0.103 0.000 1.221 130 H CA -0.794 55.160 56.048 -0.157 0.000 1.121 130 H CB 0.781 30.352 29.762 -0.318 0.000 1.854 130 H HN 0.024 nan 8.280 nan 0.000 0.551 131 E N 1.048 121.231 120.200 -0.029 0.000 2.152 131 E HA 0.333 4.683 4.350 -0.001 0.000 0.285 131 E C -0.327 176.202 176.600 -0.119 0.000 1.043 131 E CA -0.355 56.002 56.400 -0.071 0.000 0.839 131 E CB 1.221 30.851 29.700 -0.116 0.000 1.069 131 E HN 0.684 nan 8.360 nan 0.000 0.399 132 A N 4.996 127.774 122.820 -0.070 0.000 2.833 132 A HA 0.178 4.498 4.320 -0.001 0.000 0.293 132 A C 1.339 178.871 177.584 -0.087 0.000 1.338 132 A CA -0.248 51.733 52.037 -0.094 0.000 0.959 132 A CB -0.532 18.510 19.000 0.069 0.000 1.094 132 A HN 0.851 nan 8.150 nan 0.000 0.569 133 L N -2.015 119.091 121.223 -0.194 0.000 5.321 133 L HA -0.312 4.028 4.340 -0.001 0.000 0.455 133 L C 1.572 178.191 176.870 -0.418 0.000 1.009 133 L CA 1.107 55.790 54.840 -0.261 0.000 0.944 133 L CB -1.516 40.379 42.059 -0.272 0.000 1.536 133 L HN 0.644 nan 8.230 nan 0.000 0.777 134 G N 1.155 109.625 108.800 -0.550 0.000 2.563 134 G HA2 0.371 4.331 3.960 -0.001 0.000 0.295 134 G HA3 0.371 4.331 3.960 -0.001 0.000 0.295 134 G C -0.370 174.237 174.900 -0.489 0.000 0.874 134 G CA 0.161 44.694 45.100 -0.944 0.000 1.642 134 G HN 0.022 nan 8.290 nan 0.000 0.483 135 V N 1.232 120.913 119.914 -0.389 0.000 3.012 135 V HA 0.779 4.899 4.120 -0.001 0.000 0.307 135 V C -0.228 175.915 176.094 0.082 0.000 1.166 135 V CA -0.539 61.746 62.300 -0.024 0.000 0.974 135 V CB 2.455 34.255 31.823 -0.039 0.000 1.040 135 V HN 0.952 nan 8.190 nan 0.000 0.428 136 S N 1.424 117.277 115.700 0.254 0.000 2.618 136 S HA 0.452 4.922 4.470 -0.001 0.000 0.277 136 S C 0.852 175.578 174.600 0.211 0.000 1.138 136 S CA 0.198 58.562 58.200 0.273 0.000 0.844 136 S CB 2.004 65.499 63.200 0.492 0.000 1.127 136 S HN 1.251 nan 8.310 nan 0.000 0.474 137 S N 1.299 117.101 115.700 0.169 0.000 2.515 137 S HA 0.096 4.566 4.470 -0.001 0.000 0.231 137 S C 1.888 176.557 174.600 0.114 0.000 0.987 137 S CA 0.589 58.861 58.200 0.119 0.000 0.936 137 S CB -0.774 62.477 63.200 0.085 0.000 0.766 137 S HN 1.195 nan 8.310 nan 0.000 0.528 138 A N 0.483 123.399 122.820 0.160 0.000 2.019 138 A HA 0.047 4.367 4.320 -0.001 0.000 0.219 138 A C 1.372 179.002 177.584 0.076 0.000 1.164 138 A CA 0.926 53.033 52.037 0.116 0.000 0.644 138 A CB -0.888 18.197 19.000 0.141 0.000 0.805 138 A HN 0.683 nan 8.150 nan 0.000 0.449 139 c N 1.435 120.090 118.600 0.093 0.000 2.627 139 c HA 0.370 4.939 4.570 -0.001 0.000 0.369 139 c C -2.606 171.520 174.090 0.060 0.000 1.246 139 c CA -1.811 54.523 56.329 0.009 0.000 1.663 139 c CB -0.423 42.034 42.510 -0.088 0.000 1.778 139 c HN 0.378 nan 8.230 nan 0.000 0.516 140 P HA 0.020 nan 4.420 nan 0.000 0.271 140 P C -0.121 177.226 177.300 0.079 0.000 1.226 140 P CA 0.505 63.647 63.100 0.070 0.000 0.765 140 P CB 1.037 32.758 31.700 0.035 0.000 0.835 141 Y N 4.217 124.529 120.300 0.020 0.000 2.362 141 Y HA 0.038 4.588 4.550 -0.000 0.000 0.258 141 Y C 1.573 177.483 175.900 0.016 0.000 1.048 141 Y CA 1.117 59.228 58.100 0.018 0.000 1.070 141 Y CB 0.222 38.699 38.460 0.028 0.000 1.028 141 Y HN 0.269 nan 8.280 nan 0.000 0.475 142 Q N 0.241 120.271 119.800 0.383 0.000 2.404 142 Q HA 0.270 4.610 4.340 -0.001 0.000 0.368 142 Q C 0.264 176.331 176.000 0.111 0.000 0.939 142 Q CA 0.306 56.218 55.803 0.181 0.000 1.099 142 Q CB 0.858 29.772 28.738 0.294 0.000 1.284 142 Q HN 0.895 nan 8.270 nan 0.000 0.421 143 G N 0.755 109.602 108.800 0.078 0.000 2.527 143 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.218 143 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.218 143 G C 0.296 175.239 174.900 0.072 0.000 1.177 143 G CA -0.534 44.600 45.100 0.058 0.000 0.695 143 G HN 0.288 nan 8.290 nan 0.000 0.517 144 K N 2.252 122.711 120.400 0.097 0.000 2.401 144 K HA 0.422 4.742 4.320 -0.001 0.000 0.278 144 K C 1.081 177.746 176.600 0.110 0.000 1.018 144 K CA 0.608 56.947 56.287 0.088 0.000 0.981 144 K CB 0.924 33.471 32.500 0.078 0.000 0.933 144 K HN 0.643 nan 8.250 nan 0.000 0.477 145 S N 1.108 116.860 115.700 0.087 0.000 2.632 145 S HA 0.409 4.878 4.470 -0.001 0.000 0.267 145 S C 0.219 174.890 174.600 0.117 0.000 1.276 145 S CA -0.380 57.882 58.200 0.103 0.000 0.998 145 S CB 1.744 64.998 63.200 0.089 0.000 0.953 145 S HN 0.678 nan 8.310 nan 0.000 0.547 146 S N 0.316 116.108 115.700 0.154 0.000 2.979 146 S HA 0.715 5.185 4.470 -0.001 0.000 0.302 146 S C -2.072 172.697 174.600 0.281 0.000 1.250 146 S CA -0.580 57.730 58.200 0.183 0.000 1.148 146 S CB 0.014 63.324 63.200 0.182 0.000 1.409 146 S HN 1.392 nan 8.310 nan 0.000 0.517 147 F N 0.078 120.046 119.950 0.030 0.000 2.829 147 F HA 0.536 5.062 4.527 -0.001 0.000 0.319 147 F C -1.709 174.087 175.800 -0.008 0.000 1.153 147 F CA -1.137 56.838 58.000 -0.042 0.000 0.912 147 F CB 0.363 39.427 39.000 0.106 0.000 1.292 147 F HN 0.680 nan 8.300 nan 0.000 0.447 148 F N 4.175 123.742 119.950 -0.638 0.000 2.623 148 F HA 0.072 4.599 4.527 -0.001 0.000 0.381 148 F C 1.676 177.494 175.800 0.029 0.000 1.081 148 F CA 0.406 58.204 58.000 -0.338 0.000 1.293 148 F CB 0.308 38.975 39.000 -0.554 0.000 1.006 148 F HN 0.380 nan 8.300 nan 0.000 0.578 149 R N 1.429 122.079 120.500 0.251 0.000 2.100 149 R HA -0.039 4.301 4.340 -0.001 0.000 0.220 149 R C 0.947 177.417 176.300 0.285 0.000 1.091 149 R CA 0.813 57.054 56.100 0.236 0.000 0.986 149 R CB -0.116 30.284 30.300 0.167 0.000 0.888 149 R HN 0.584 nan 8.270 nan 0.000 0.444 150 N N 0.372 119.216 118.700 0.240 0.000 2.370 150 N HA 0.042 4.782 4.740 -0.001 0.000 0.198 150 N C -0.425 175.224 175.510 0.231 0.000 1.156 150 N CA 0.223 53.448 53.050 0.291 0.000 0.839 150 N CB 1.057 39.627 38.487 0.138 0.000 0.989 150 N HN -0.074 nan 8.380 nan 0.000 0.468 151 V N 0.116 120.179 119.914 0.249 0.000 3.077 151 V HA 0.367 4.486 4.120 -0.001 0.000 0.299 151 V C -1.389 174.902 176.094 0.329 0.000 1.276 151 V CA -0.735 61.706 62.300 0.233 0.000 0.993 151 V CB 2.827 34.779 31.823 0.215 0.000 1.076 151 V HN -0.260 nan 8.190 nan 0.000 0.434 152 V N 3.771 123.789 119.914 0.173 0.000 2.604 152 V HA 0.485 4.604 4.120 -0.001 0.000 0.305 152 V C -1.165 174.930 176.094 0.002 0.000 1.043 152 V CA -0.621 61.736 62.300 0.096 0.000 0.888 152 V CB 2.032 33.824 31.823 -0.051 0.000 0.995 152 V HN 0.887 nan 8.190 nan 0.000 0.429 153 W N 6.776 127.886 121.300 -0.315 0.000 2.289 153 W HA 0.597 5.257 4.660 -0.001 0.000 0.342 153 W C -0.870 175.438 176.519 -0.352 0.000 0.958 153 W CA -1.669 55.409 57.345 -0.444 0.000 1.492 153 W CB 0.335 29.267 29.460 -0.880 0.000 1.336 153 W HN 0.446 nan 8.180 nan 0.000 0.371 154 L N 6.879 128.086 121.223 -0.028 0.000 2.380 154 L HA 0.263 4.602 4.340 -0.001 0.000 0.273 154 L C 0.021 176.906 176.870 0.025 0.000 1.138 154 L CA -0.465 54.265 54.840 -0.184 0.000 0.832 154 L CB 0.399 42.208 42.059 -0.417 0.000 1.124 154 L HN 0.124 nan 8.230 nan 0.000 0.454 155 I N 2.421 122.932 120.570 -0.098 0.000 2.846 155 I HA 0.244 4.413 4.170 -0.001 0.000 0.307 155 I C -0.129 176.015 176.117 0.045 0.000 1.053 155 I CA -0.817 60.443 61.300 -0.067 0.000 1.050 155 I CB 1.968 39.765 38.000 -0.339 0.000 1.239 155 I HN 0.493 nan 8.210 nan 0.000 0.439 156 K N 3.851 124.331 120.400 0.132 0.000 2.485 156 K HA 0.111 4.431 4.320 -0.001 0.000 0.277 156 K C -0.519 176.053 176.600 -0.047 0.000 0.990 156 K CA -0.050 56.293 56.287 0.095 0.000 0.994 156 K CB 0.777 33.357 32.500 0.133 0.000 0.906 156 K HN 0.476 nan 8.250 nan 0.000 0.488 157 K N 2.466 122.808 120.400 -0.097 0.000 2.203 157 K HA 0.107 4.427 4.320 -0.001 0.000 0.251 157 K C -0.281 176.272 176.600 -0.078 0.000 0.944 157 K CA -0.544 55.685 56.287 -0.097 0.000 0.829 157 K CB 0.932 33.357 32.500 -0.124 0.000 1.125 157 K HN 0.879 nan 8.250 nan 0.000 0.430 158 N N 0.121 118.785 118.700 -0.061 0.000 1.127 158 N HA -0.278 4.461 4.740 -0.001 0.000 0.124 158 N C -0.674 174.815 175.510 -0.035 0.000 0.690 158 N CA 2.030 55.053 53.050 -0.045 0.000 0.874 158 N CB -0.866 37.596 38.487 -0.041 0.000 1.192 158 N HN 0.498 nan 8.380 nan 0.000 0.573 159 S N 0.003 115.689 115.700 -0.022 0.000 2.384 159 S HA 0.496 4.966 4.470 -0.001 0.000 0.227 159 S C -1.060 173.548 174.600 0.014 0.000 1.257 159 S CA -0.313 57.883 58.200 -0.006 0.000 1.249 159 S CB 0.320 63.517 63.200 -0.004 0.000 1.018 159 S HN 0.496 nan 8.310 nan 0.000 0.478 160 T N 0.434 114.995 114.554 0.012 0.000 2.923 160 T HA 0.466 4.816 4.350 -0.001 0.000 0.311 160 T C -1.417 173.316 174.700 0.055 0.000 1.183 160 T CA -0.548 61.568 62.100 0.026 0.000 1.020 160 T CB 1.578 70.427 68.868 -0.031 0.000 1.165 160 T HN 0.268 nan 8.240 nan 0.000 0.482 161 Y N 2.393 122.679 120.300 -0.023 0.000 2.609 161 Y HA 0.401 4.950 4.550 -0.001 0.000 0.350 161 Y C -2.822 173.104 175.900 0.044 0.000 1.050 161 Y CA -2.226 55.878 58.100 0.006 0.000 1.290 161 Y CB 1.147 39.690 38.460 0.139 0.000 1.094 161 Y HN 0.435 nan 8.280 nan 0.000 0.583 162 P HA 0.059 nan 4.420 nan 0.000 0.270 162 P C -0.505 176.988 177.300 0.322 0.000 1.223 162 P CA 0.112 63.281 63.100 0.116 0.000 0.785 162 P CB 0.662 32.356 31.700 -0.009 0.000 0.923 163 T N 2.256 116.949 114.554 0.232 0.000 2.817 163 T HA 0.206 4.555 4.350 -0.001 0.000 0.295 163 T C 0.692 175.510 174.700 0.195 0.000 0.958 163 T CA -0.047 62.175 62.100 0.203 0.000 1.157 163 T CB -0.534 68.422 68.868 0.147 0.000 0.898 163 T HN 0.180 nan 8.240 nan 0.000 0.536 164 I N 3.695 124.367 120.570 0.170 0.000 2.471 164 I HA 0.202 4.372 4.170 -0.001 0.000 0.286 164 I C 0.690 176.874 176.117 0.111 0.000 1.079 164 I CA 0.087 61.476 61.300 0.148 0.000 1.398 164 I CB 0.528 38.592 38.000 0.106 0.000 1.403 164 I HN 0.407 nan 8.210 nan 0.000 0.530 165 K N 6.613 127.089 120.400 0.127 0.000 2.502 165 K HA 0.689 5.009 4.320 -0.001 0.000 0.254 165 K C -0.838 175.827 176.600 0.108 0.000 0.947 165 K CA -0.832 55.513 56.287 0.097 0.000 0.834 165 K CB 2.031 34.575 32.500 0.074 0.000 1.112 165 K HN 0.437 nan 8.250 nan 0.000 0.427 166 R N 1.341 121.921 120.500 0.132 0.000 2.563 166 R HA 0.287 4.627 4.340 -0.001 0.000 0.262 166 R C -1.723 174.699 176.300 0.203 0.000 1.128 166 R CA -0.319 55.874 56.100 0.156 0.000 0.969 166 R CB 1.476 31.899 30.300 0.205 0.000 1.251 166 R HN 0.788 nan 8.270 nan 0.000 0.442 167 S N 2.159 117.947 115.700 0.147 0.000 2.588 167 S HA 0.577 5.047 4.470 -0.001 0.000 0.275 167 S C -1.739 172.972 174.600 0.186 0.000 1.130 167 S CA -0.797 57.484 58.200 0.136 0.000 0.855 167 S CB 1.792 65.006 63.200 0.024 0.000 1.116 167 S HN 0.555 nan 8.310 nan 0.000 0.472 168 Y N 1.283 121.611 120.300 0.047 0.000 2.373 168 Y HA 0.592 5.142 4.550 -0.000 0.000 0.336 168 Y C -0.985 174.923 175.900 0.012 0.000 0.979 168 Y CA -0.705 57.418 58.100 0.039 0.000 1.080 168 Y CB 1.563 40.072 38.460 0.083 0.000 1.190 168 Y HN 0.894 nan 8.280 nan 0.000 0.446 169 N N 4.047 122.335 118.700 -0.686 0.000 2.422 169 N HA 0.117 4.857 4.740 -0.001 0.000 0.264 169 N C -0.942 174.041 175.510 -0.877 0.000 1.063 169 N CA -0.307 52.404 53.050 -0.565 0.000 0.959 169 N CB 0.383 38.662 38.487 -0.346 0.000 1.087 169 N HN 0.580 nan 8.380 nan 0.000 0.483 170 N N 1.665 120.119 118.700 -0.410 0.000 2.406 170 N HA -0.021 4.719 4.740 -0.001 0.000 0.269 170 N C 0.241 175.683 175.510 -0.112 0.000 1.210 170 N CA 0.020 52.981 53.050 -0.148 0.000 0.966 170 N CB 0.135 38.657 38.487 0.059 0.000 1.293 170 N HN 0.570 nan 8.380 nan 0.000 0.491 171 T N -0.901 113.581 114.554 -0.119 0.000 3.144 171 T HA 0.176 4.526 4.350 -0.001 0.000 0.249 171 T C 0.465 175.161 174.700 -0.007 0.000 1.089 171 T CA -0.400 61.663 62.100 -0.062 0.000 0.989 171 T CB -0.260 68.567 68.868 -0.068 0.000 0.992 171 T HN 0.269 nan 8.240 nan 0.000 0.540 172 N N 1.521 120.238 118.700 0.029 0.000 2.434 172 N HA 0.188 4.928 4.740 -0.001 0.000 0.266 172 N C 0.756 176.282 175.510 0.028 0.000 1.223 172 N CA -0.466 52.608 53.050 0.040 0.000 0.972 172 N CB 1.250 39.781 38.487 0.073 0.000 1.207 172 N HN 0.183 nan 8.380 nan 0.000 0.525 173 Q N -0.131 119.680 119.800 0.018 0.000 2.354 173 Q HA -0.005 4.335 4.340 -0.001 0.000 0.203 173 Q C -0.539 175.475 176.000 0.024 0.000 0.933 173 Q CA 0.815 56.625 55.803 0.012 0.000 0.901 173 Q CB 0.310 29.046 28.738 -0.004 0.000 1.007 173 Q HN 0.498 nan 8.270 nan 0.000 0.495 174 E N 1.327 121.548 120.200 0.034 0.000 2.331 174 E HA 0.086 4.436 4.350 -0.001 0.000 0.272 174 E C -0.914 175.735 176.600 0.082 0.000 1.036 174 E CA -0.304 56.128 56.400 0.052 0.000 0.864 174 E CB 0.727 30.465 29.700 0.063 0.000 1.035 174 E HN 0.057 nan 8.360 nan 0.000 0.408 175 D N 0.935 121.391 120.400 0.093 0.000 2.515 175 D HA 0.143 4.783 4.640 -0.001 0.000 0.232 175 D C -0.593 175.795 176.300 0.147 0.000 1.157 175 D CA 0.477 54.550 54.000 0.122 0.000 0.871 175 D CB 0.230 41.108 40.800 0.130 0.000 1.200 175 D HN 0.282 nan 8.370 nan 0.000 0.466 176 L N 0.317 121.646 121.223 0.176 0.000 2.431 176 L HA 0.547 4.887 4.340 -0.001 0.000 0.266 176 L C -1.452 175.567 176.870 0.248 0.000 0.978 176 L CA -1.212 53.743 54.840 0.193 0.000 0.822 176 L CB 1.502 43.665 42.059 0.173 0.000 1.310 176 L HN 0.183 nan 8.230 nan 0.000 0.409 177 L N 4.729 126.114 121.223 0.270 0.000 2.281 177 L HA 0.749 5.088 4.340 -0.001 0.000 0.285 177 L C -0.894 176.199 176.870 0.371 0.000 1.074 177 L CA 0.158 55.210 54.840 0.353 0.000 0.817 177 L CB 1.228 43.494 42.059 0.344 0.000 1.168 177 L HN 0.573 nan 8.230 nan 0.000 0.434 178 V N 6.296 126.489 119.914 0.464 0.000 2.680 178 V HA 0.554 4.673 4.120 -0.001 0.000 0.309 178 V C -0.168 176.315 176.094 0.649 0.000 1.052 178 V CA -0.662 61.944 62.300 0.510 0.000 0.908 178 V CB 1.768 33.918 31.823 0.545 0.000 1.001 178 V HN 0.658 nan 8.190 nan 0.000 0.431 179 L N 3.810 125.366 121.223 0.555 0.000 2.381 179 L HA 0.796 5.136 4.340 -0.001 0.000 0.268 179 L C -0.934 176.286 176.870 0.584 0.000 0.997 179 L CA -0.339 54.739 54.840 0.397 0.000 0.818 179 L CB 2.041 44.216 42.059 0.193 0.000 1.310 179 L HN 0.913 nan 8.230 nan 0.000 0.416 180 W N 1.252 122.765 121.300 0.355 0.000 3.042 180 W HA 0.908 5.568 4.660 -0.000 0.000 0.342 180 W C -0.675 176.085 176.519 0.403 0.000 1.240 180 W CA -0.943 56.603 57.345 0.335 0.000 1.166 180 W CB 1.195 30.906 29.460 0.418 0.000 1.469 180 W HN 0.593 nan 8.180 nan 0.000 0.579 181 G N 0.691 109.721 108.800 0.382 0.000 2.798 181 G HA2 0.755 4.715 3.960 -0.001 0.000 0.286 181 G HA3 0.755 4.715 3.960 -0.001 0.000 0.286 181 G C -1.953 172.988 174.900 0.069 0.000 1.389 181 G CA -1.109 43.987 45.100 -0.008 0.000 0.894 181 G HN 0.483 nan 8.290 nan 0.000 0.488 182 I N 0.086 120.584 120.570 -0.120 0.000 2.646 182 I HA 0.376 4.546 4.170 -0.001 0.000 0.299 182 I C -0.383 175.542 176.117 -0.320 0.000 1.036 182 I CA -1.087 60.097 61.300 -0.193 0.000 1.074 182 I CB 1.716 39.517 38.000 -0.332 0.000 1.258 182 I HN 0.575 nan 8.210 nan 0.000 0.430 183 H N 5.197 124.044 119.070 -0.371 0.000 2.517 183 H HA 0.310 4.865 4.556 -0.001 0.000 0.317 183 H C -0.919 174.255 175.328 -0.258 0.000 1.080 183 H CA -0.445 55.422 56.048 -0.302 0.000 1.301 183 H CB 0.781 30.428 29.762 -0.191 0.000 1.425 183 H HN 0.471 nan 8.280 nan 0.000 0.471 184 H N 7.174 125.978 119.070 -0.443 0.000 2.787 184 H HA 0.171 4.727 4.556 -0.001 0.000 0.275 184 H C -2.161 172.865 175.328 -0.503 0.000 1.183 184 H CA -1.812 54.035 56.048 -0.335 0.000 1.290 184 H CB 0.786 30.458 29.762 -0.150 0.000 1.438 184 H HN 0.551 nan 8.280 nan 0.000 0.487 185 P HA -0.057 nan 4.420 nan 0.000 0.271 185 P C 0.845 178.174 177.300 0.049 0.000 1.244 185 P CA -0.101 62.961 63.100 -0.063 0.000 0.793 185 P CB 1.537 33.362 31.700 0.208 0.000 0.984 186 N N -0.007 118.763 118.700 0.117 0.000 2.300 186 N HA -0.112 4.628 4.740 -0.001 0.000 0.179 186 N C -0.192 175.363 175.510 0.075 0.000 1.016 186 N CA 0.962 54.065 53.050 0.089 0.000 0.876 186 N CB 0.074 38.620 38.487 0.099 0.000 0.979 186 N HN 0.539 nan 8.380 nan 0.000 0.432 187 D N -3.123 117.329 120.400 0.088 0.000 2.639 187 D HA 0.404 5.044 4.640 -0.001 0.000 0.271 187 D C 0.294 176.641 176.300 0.078 0.000 1.254 187 D CA -0.302 53.740 54.000 0.071 0.000 0.810 187 D CB 0.518 41.353 40.800 0.059 0.000 1.351 187 D HN -0.017 nan 8.370 nan 0.000 0.427 188 A N 0.473 123.331 122.820 0.063 0.000 1.917 188 A HA 0.049 4.369 4.320 -0.001 0.000 0.219 188 A C 2.202 179.824 177.584 0.062 0.000 1.182 188 A CA 2.941 55.016 52.037 0.062 0.000 0.633 188 A CB -1.467 17.561 19.000 0.047 0.000 0.819 188 A HN 0.829 nan 8.150 nan 0.000 0.448 189 A N -0.579 122.272 122.820 0.051 0.000 1.851 189 A HA -0.237 4.082 4.320 -0.001 0.000 0.216 189 A C 2.023 179.633 177.584 0.043 0.000 1.195 189 A CA 1.931 53.991 52.037 0.040 0.000 0.622 189 A CB -0.757 18.262 19.000 0.032 0.000 0.831 189 A HN 0.651 nan 8.150 nan 0.000 0.444 190 E N -1.031 119.206 120.200 0.062 0.000 2.147 190 E HA -0.282 4.068 4.350 -0.001 0.000 0.199 190 E C 2.265 178.911 176.600 0.077 0.000 1.005 190 E CA 1.380 57.826 56.400 0.077 0.000 0.810 190 E CB -0.091 29.691 29.700 0.135 0.000 0.736 190 E HN 0.569 nan 8.360 nan 0.000 0.460 191 Q N -0.199 119.676 119.800 0.126 0.000 2.002 191 Q HA -0.149 4.191 4.340 -0.001 0.000 0.204 191 Q C 2.286 178.352 176.000 0.109 0.000 0.988 191 Q CA 2.090 58.009 55.803 0.193 0.000 0.843 191 Q CB -0.608 28.236 28.738 0.176 0.000 0.908 191 Q HN 0.304 nan 8.270 nan 0.000 0.420 192 T N 1.148 115.739 114.554 0.061 0.000 2.821 192 T HA -0.109 4.241 4.350 -0.001 0.000 0.267 192 T C 1.791 176.479 174.700 -0.019 0.000 1.046 192 T CA 1.199 63.320 62.100 0.036 0.000 1.139 192 T CB -0.035 68.852 68.868 0.032 0.000 0.871 192 T HN 0.236 nan 8.240 nan 0.000 0.454 193 K N 0.686 121.056 120.400 -0.050 0.000 2.026 193 K HA -0.030 4.290 4.320 -0.001 0.000 0.208 193 K C 2.121 178.603 176.600 -0.197 0.000 1.048 193 K CA 1.176 57.406 56.287 -0.095 0.000 0.929 193 K CB -0.203 32.249 32.500 -0.080 0.000 0.713 193 K HN 0.330 nan 8.250 nan 0.000 0.439 194 L N -0.634 120.371 121.223 -0.363 0.000 2.162 194 L HA 0.002 4.342 4.340 -0.001 0.000 0.205 194 L C 0.322 176.799 176.870 -0.656 0.000 1.086 194 L CA 0.418 54.836 54.840 -0.704 0.000 0.778 194 L CB -0.007 41.336 42.059 -1.193 0.000 0.928 194 L HN 0.081 nan 8.230 nan 0.000 0.446 195 Y N -2.119 118.200 120.300 0.031 0.000 2.477 195 Y HA 0.291 4.841 4.550 -0.001 0.000 0.347 195 Y C 0.785 176.690 175.900 0.010 0.000 0.981 195 Y CA -0.972 57.134 58.100 0.009 0.000 1.033 195 Y CB 1.181 39.520 38.460 -0.201 0.000 1.245 195 Y HN -0.225 nan 8.280 nan 0.000 0.455 196 Q N 1.191 121.099 119.800 0.180 0.000 2.123 196 Q HA -0.028 4.312 4.340 -0.001 0.000 0.199 196 Q C -0.520 175.532 176.000 0.088 0.000 0.966 196 Q CA 0.883 56.750 55.803 0.106 0.000 0.845 196 Q CB -0.168 28.630 28.738 0.099 0.000 0.907 196 Q HN 0.793 nan 8.270 nan 0.000 0.439 197 N N 1.720 120.467 118.700 0.079 0.000 2.497 197 N HA 0.037 4.777 4.740 -0.001 0.000 0.271 197 N C -2.071 173.467 175.510 0.045 0.000 1.142 197 N CA -0.962 52.116 53.050 0.047 0.000 0.965 197 N CB 0.750 39.249 38.487 0.021 0.000 1.077 197 N HN -0.064 nan 8.380 nan 0.000 0.462 198 P HA -0.038 nan 4.420 nan 0.000 0.217 198 P C -0.261 177.062 177.300 0.038 0.000 1.154 198 P CA 1.023 64.152 63.100 0.048 0.000 0.841 198 P CB 0.299 32.024 31.700 0.042 0.000 0.788 199 T N -0.131 114.444 114.554 0.034 0.000 2.795 199 T HA 0.550 4.900 4.350 -0.001 0.000 0.282 199 T C -0.189 174.535 174.700 0.040 0.000 0.980 199 T CA -0.126 61.997 62.100 0.038 0.000 1.012 199 T CB 1.308 70.203 68.868 0.045 0.000 0.936 199 T HN -0.190 nan 8.240 nan 0.000 0.457 200 T N 2.172 116.748 114.554 0.037 0.000 2.889 200 T HA 0.651 5.001 4.350 -0.001 0.000 0.315 200 T C -1.907 172.829 174.700 0.060 0.000 1.291 200 T CA -0.784 61.303 62.100 -0.021 0.000 1.028 200 T CB 1.120 69.882 68.868 -0.177 0.000 1.235 200 T HN 0.662 nan 8.240 nan 0.000 0.491 201 Y N 0.216 120.432 120.300 -0.139 0.000 2.571 201 Y HA 0.864 5.414 4.550 -0.001 0.000 0.341 201 Y C -1.908 173.887 175.900 -0.174 0.000 1.076 201 Y CA -1.464 56.556 58.100 -0.134 0.000 1.029 201 Y CB 0.755 39.153 38.460 -0.103 0.000 1.308 201 Y HN 0.431 nan 8.280 nan 0.000 0.461 202 I N 2.849 123.338 120.570 -0.135 0.000 2.433 202 I HA 0.603 4.773 4.170 -0.001 0.000 0.292 202 I C -0.581 175.518 176.117 -0.031 0.000 1.001 202 I CA -0.453 60.707 61.300 -0.232 0.000 1.119 202 I CB 2.303 40.145 38.000 -0.263 0.000 1.289 202 I HN 0.746 nan 8.210 nan 0.000 0.438 203 S N 5.558 121.246 115.700 -0.020 0.000 2.532 203 S HA 0.893 5.363 4.470 -0.001 0.000 0.299 203 S C -0.942 173.548 174.600 -0.183 0.000 1.105 203 S CA -0.636 57.536 58.200 -0.047 0.000 1.018 203 S CB 1.622 64.841 63.200 0.032 0.000 1.021 203 S HN 0.289 nan 8.310 nan 0.000 0.483 204 V N 2.126 121.886 119.914 -0.256 0.000 2.588 204 V HA 0.891 5.010 4.120 -0.001 0.000 0.304 204 V C 0.552 176.440 176.094 -0.342 0.000 1.042 204 V CA -0.327 61.698 62.300 -0.458 0.000 0.877 204 V CB 1.587 32.997 31.823 -0.688 0.000 0.996 204 V HN 1.208 nan 8.190 nan 0.000 0.425 205 G N 1.794 110.379 108.800 -0.359 0.000 2.571 205 G HA2 0.732 4.691 3.960 -0.001 0.000 0.304 205 G HA3 0.732 4.691 3.960 -0.001 0.000 0.304 205 G C -0.838 173.929 174.900 -0.220 0.000 1.314 205 G CA -0.331 44.634 45.100 -0.226 0.000 0.975 205 G HN 0.613 nan 8.290 nan 0.000 0.485 206 T N -0.680 113.792 114.554 -0.136 0.000 2.604 206 T HA 0.426 4.776 4.350 -0.001 0.000 0.267 206 T C 1.709 176.372 174.700 -0.060 0.000 0.923 206 T CA 0.323 62.366 62.100 -0.095 0.000 1.077 206 T CB 1.100 69.933 68.868 -0.058 0.000 1.392 206 T HN 0.781 nan 8.240 nan 0.000 0.531 207 S N -0.712 114.967 115.700 -0.034 0.000 2.603 207 S HA 0.088 4.557 4.470 -0.001 0.000 0.220 207 S C 1.110 175.702 174.600 -0.013 0.000 0.967 207 S CA 0.790 58.976 58.200 -0.023 0.000 0.920 207 S CB -0.201 62.991 63.200 -0.013 0.000 0.773 207 S HN 0.554 nan 8.310 nan 0.000 0.529 208 T N 0.402 114.949 114.554 -0.012 0.000 3.313 208 T HA 0.358 4.708 4.350 -0.001 0.000 0.266 208 T C -0.271 174.424 174.700 -0.007 0.000 0.987 208 T CA -0.335 61.765 62.100 -0.000 0.000 1.086 208 T CB -0.110 68.770 68.868 0.020 0.000 1.159 208 T HN 0.275 nan 8.240 nan 0.000 0.450 209 L N 3.623 124.838 121.223 -0.014 0.000 2.331 209 L HA 0.600 4.940 4.340 -0.001 0.000 0.278 209 L C -0.415 176.426 176.870 -0.049 0.000 1.106 209 L CA -0.027 54.803 54.840 -0.016 0.000 0.824 209 L CB 0.664 42.718 42.059 -0.009 0.000 1.142 209 L HN 0.128 nan 8.230 nan 0.000 0.443 210 N N 3.795 122.472 118.700 -0.038 0.000 2.726 210 N HA 0.206 4.946 4.740 -0.001 0.000 0.253 210 N C -1.331 174.148 175.510 -0.051 0.000 1.530 210 N CA -0.516 52.501 53.050 -0.055 0.000 0.772 210 N CB 0.553 39.014 38.487 -0.043 0.000 1.220 210 N HN 0.751 nan 8.380 nan 0.000 0.508 211 Q N 1.018 120.778 119.800 -0.066 0.000 2.306 211 Q HA 0.517 4.856 4.340 -0.001 0.000 0.265 211 Q C -1.098 174.855 176.000 -0.079 0.000 1.022 211 Q CA -0.877 54.890 55.803 -0.059 0.000 0.853 211 Q CB 2.013 30.728 28.738 -0.039 0.000 1.327 211 Q HN 0.288 nan 8.270 nan 0.000 0.449 212 R N 3.838 124.299 120.500 -0.065 0.000 2.473 212 R HA 0.432 4.772 4.340 -0.001 0.000 0.303 212 R C -1.270 175.001 176.300 -0.048 0.000 1.002 212 R CA -0.425 55.647 56.100 -0.046 0.000 0.884 212 R CB 0.967 31.239 30.300 -0.046 0.000 1.173 212 R HN 0.751 nan 8.270 nan 0.000 0.464 213 L N 3.735 124.921 121.223 -0.062 0.000 2.375 213 L HA 0.665 5.004 4.340 -0.001 0.000 0.268 213 L C -0.453 176.418 176.870 0.002 0.000 1.058 213 L CA -1.207 53.597 54.840 -0.058 0.000 0.803 213 L CB 1.871 43.842 42.059 -0.145 0.000 1.212 213 L HN 0.272 nan 8.230 nan 0.000 0.451 214 V N 1.500 121.433 119.914 0.032 0.000 2.623 214 V HA 0.341 4.461 4.120 -0.001 0.000 0.304 214 V C -2.245 173.892 176.094 0.071 0.000 1.054 214 V CA -1.384 60.941 62.300 0.043 0.000 0.882 214 V CB 2.222 34.076 31.823 0.051 0.000 1.002 214 V HN 0.639 nan 8.190 nan 0.000 0.424 215 P HA 0.297 nan 4.420 nan 0.000 0.271 215 P C -0.776 176.650 177.300 0.210 0.000 1.216 215 P CA -0.358 62.790 63.100 0.080 0.000 0.776 215 P CB 0.845 32.517 31.700 -0.047 0.000 0.881 216 R N 2.579 123.338 120.500 0.432 0.000 2.239 216 R HA 0.432 4.772 4.340 -0.001 0.000 0.332 216 R C -0.201 176.149 176.300 0.083 0.000 0.988 216 R CA -0.705 55.475 56.100 0.134 0.000 0.859 216 R CB 0.151 30.413 30.300 -0.064 0.000 1.148 216 R HN 0.434 nan 8.270 nan 0.000 0.482 217 I N 2.624 123.230 120.570 0.060 0.000 2.365 217 I HA 0.471 4.640 4.170 -0.001 0.000 0.291 217 I C -0.293 175.840 176.117 0.025 0.000 1.004 217 I CA 0.490 61.819 61.300 0.049 0.000 1.311 217 I CB 1.731 39.764 38.000 0.055 0.000 1.401 217 I HN 0.704 nan 8.210 nan 0.000 0.491 218 A N 3.450 126.283 122.820 0.021 0.000 2.573 218 A HA 0.498 4.818 4.320 -0.001 0.000 0.299 218 A C -0.478 177.115 177.584 0.016 0.000 1.060 218 A CA -0.758 51.285 52.037 0.011 0.000 0.736 218 A CB 0.468 19.462 19.000 -0.010 0.000 1.280 218 A HN 0.498 nan 8.150 nan 0.000 0.401 219 T N 2.786 117.350 114.554 0.017 0.000 2.831 219 T HA 0.349 4.699 4.350 -0.001 0.000 0.291 219 T C 0.453 175.159 174.700 0.010 0.000 0.981 219 T CA 0.808 62.919 62.100 0.018 0.000 1.174 219 T CB -0.285 68.593 68.868 0.016 0.000 0.929 219 T HN 0.638 nan 8.240 nan 0.000 0.532 220 R N 1.267 121.774 120.500 0.011 0.000 2.905 220 R HA 0.605 4.944 4.340 -0.001 0.000 0.260 220 R C -0.241 176.063 176.300 0.006 0.000 1.086 220 R CA -0.975 55.127 56.100 0.004 0.000 0.978 220 R CB 1.333 31.632 30.300 -0.000 0.000 1.215 220 R HN 0.682 nan 8.270 nan 0.000 0.480 221 S N 0.429 116.129 115.700 0.000 0.000 2.586 221 S HA 0.320 4.790 4.470 -0.001 0.000 0.274 221 S C -0.219 174.378 174.600 -0.005 0.000 1.281 221 S CA -0.949 57.252 58.200 0.000 0.000 1.035 221 S CB 1.033 64.232 63.200 -0.002 0.000 0.962 221 S HN 0.324 nan 8.310 nan 0.000 0.512 222 K N 1.121 121.519 120.400 -0.003 0.000 2.436 222 K HA 0.365 4.685 4.320 -0.001 0.000 0.275 222 K C -1.042 175.544 176.600 -0.023 0.000 0.999 222 K CA -0.205 56.075 56.287 -0.011 0.000 0.980 222 K CB 0.596 33.096 32.500 -0.001 0.000 0.919 222 K HN 0.446 nan 8.250 nan 0.000 0.484 223 V N 4.111 123.997 119.914 -0.046 0.000 2.612 223 V HA 0.067 4.187 4.120 -0.001 0.000 0.301 223 V C -0.552 175.500 176.094 -0.070 0.000 1.059 223 V CA -1.032 61.238 62.300 -0.049 0.000 0.886 223 V CB 1.499 33.292 31.823 -0.051 0.000 1.007 223 V HN 0.912 nan 8.190 nan 0.000 0.426 224 N N 3.805 122.481 118.700 -0.041 0.000 2.716 224 N HA -0.223 4.517 4.740 -0.001 0.000 0.250 224 N C 1.183 176.676 175.510 -0.027 0.000 1.033 224 N CA 1.457 54.488 53.050 -0.031 0.000 0.727 224 N CB -1.057 37.409 38.487 -0.035 0.000 0.950 224 N HN 1.654 nan 8.380 nan 0.000 0.541 225 G N -1.471 107.318 108.800 -0.018 0.000 2.168 225 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.263 225 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.263 225 G C -0.249 174.650 174.900 -0.001 0.000 0.977 225 G CA 0.628 45.728 45.100 0.000 0.000 0.659 225 G HN 0.483 nan 8.290 nan 0.000 0.533 226 Q N 0.026 119.794 119.800 -0.054 0.000 2.331 226 Q HA 0.598 4.938 4.340 -0.001 0.000 0.267 226 Q C 0.889 176.852 176.000 -0.060 0.000 1.006 226 Q CA 0.142 55.901 55.803 -0.074 0.000 0.818 226 Q CB 1.652 30.201 28.738 -0.315 0.000 1.276 226 Q HN 0.553 nan 8.270 nan 0.000 0.450 227 S N -0.006 115.704 115.700 0.017 0.000 2.556 227 S HA 0.189 4.659 4.470 -0.001 0.000 0.216 227 S C 0.863 175.499 174.600 0.060 0.000 0.970 227 S CA 0.009 58.223 58.200 0.025 0.000 0.912 227 S CB 0.265 63.486 63.200 0.036 0.000 0.790 227 S HN 0.577 nan 8.310 nan 0.000 0.504 228 G N 1.406 110.288 108.800 0.136 0.000 2.634 228 G HA2 0.556 4.516 3.960 -0.001 0.000 0.255 228 G HA3 0.556 4.516 3.960 -0.001 0.000 0.255 228 G C -0.415 174.595 174.900 0.182 0.000 1.205 228 G CA -0.634 44.606 45.100 0.233 0.000 0.884 228 G HN 0.272 nan 8.290 nan 0.000 0.549 229 R N -0.697 119.935 120.500 0.220 0.000 2.771 229 R HA 0.495 4.834 4.340 -0.001 0.000 0.274 229 R C -1.258 175.233 176.300 0.318 0.000 0.987 229 R CA -1.124 55.129 56.100 0.255 0.000 0.908 229 R CB 1.969 32.355 30.300 0.145 0.000 1.213 229 R HN 0.448 nan 8.270 nan 0.000 0.468 230 M N 1.240 121.018 119.600 0.297 0.000 2.243 230 M HA 0.340 4.819 4.480 -0.001 0.000 0.324 230 M C -0.625 175.549 176.300 -0.210 0.000 1.031 230 M CA -0.392 54.907 55.300 -0.002 0.000 0.949 230 M CB 1.525 34.211 32.600 0.144 0.000 1.615 230 M HN 0.459 nan 8.290 nan 0.000 0.430 231 E N 2.944 122.914 120.200 -0.384 0.000 2.187 231 E HA 0.586 4.936 4.350 -0.001 0.000 0.268 231 E C -1.640 174.591 176.600 -0.615 0.000 0.896 231 E CA -0.333 55.883 56.400 -0.307 0.000 0.766 231 E CB 1.245 31.003 29.700 0.096 0.000 1.142 231 E HN 0.542 nan 8.360 nan 0.000 0.408 232 F N 2.986 122.648 119.950 -0.480 0.000 2.556 232 F HA 0.629 5.156 4.527 -0.001 0.000 0.327 232 F C -0.483 174.624 175.800 -1.154 0.000 1.059 232 F CA -0.599 56.990 58.000 -0.684 0.000 0.953 232 F CB 1.251 39.689 39.000 -0.936 0.000 1.227 232 F HN 0.387 nan 8.300 nan 0.000 0.478 233 F N 0.534 120.070 119.950 -0.690 0.000 2.645 233 F HA 0.530 5.057 4.527 -0.000 0.000 0.310 233 F C -1.120 174.064 175.800 -1.027 0.000 1.102 233 F CA -1.353 56.141 58.000 -0.843 0.000 0.952 233 F CB 1.995 40.393 39.000 -1.004 0.000 1.326 233 F HN 0.515 nan 8.300 nan 0.000 0.456 234 W N -0.194 120.734 121.300 -0.620 0.000 3.025 234 W HA 0.815 5.474 4.660 -0.001 0.000 0.343 234 W C -2.023 174.585 176.519 0.148 0.000 1.246 234 W CA -1.078 56.099 57.345 -0.280 0.000 1.178 234 W CB 1.192 30.651 29.460 -0.002 0.000 1.463 234 W HN 0.647 nan 8.180 nan 0.000 0.578 235 T N -0.082 114.860 114.554 0.646 0.000 2.749 235 T HA 0.474 4.824 4.350 -0.001 0.000 0.310 235 T C -1.217 173.822 174.700 0.566 0.000 1.496 235 T CA -0.861 61.518 62.100 0.465 0.000 1.006 235 T CB 2.090 71.163 68.868 0.343 0.000 1.457 235 T HN 0.339 nan 8.240 nan 0.000 0.497 236 I N 1.632 122.462 120.570 0.433 0.000 2.304 236 I HA 0.387 4.556 4.170 -0.001 0.000 0.291 236 I C -0.520 175.747 176.117 0.251 0.000 1.018 236 I CA -0.607 60.902 61.300 0.348 0.000 1.260 236 I CB 0.969 39.157 38.000 0.314 0.000 1.390 236 I HN 0.422 nan 8.210 nan 0.000 0.475 237 L N 7.685 129.051 121.223 0.238 0.000 2.278 237 L HA 0.374 4.714 4.340 -0.001 0.000 0.287 237 L C 0.165 177.119 176.870 0.140 0.000 1.072 237 L CA -0.226 54.719 54.840 0.176 0.000 0.819 237 L CB 0.151 42.327 42.059 0.194 0.000 1.176 237 L HN 0.387 nan 8.230 nan 0.000 0.435 238 K N 6.238 126.699 120.400 0.102 0.000 2.258 238 K HA 0.257 4.577 4.320 -0.001 0.000 0.264 238 K C -1.703 174.934 176.600 0.061 0.000 1.007 238 K CA -1.163 55.173 56.287 0.081 0.000 0.941 238 K CB 0.632 33.169 32.500 0.061 0.000 0.966 238 K HN 0.331 nan 8.250 nan 0.000 0.480 239 P HA -0.249 nan 4.420 nan 0.000 0.214 239 P C 0.202 177.510 177.300 0.013 0.000 1.164 239 P CA 1.643 64.764 63.100 0.036 0.000 0.942 239 P CB 0.126 31.843 31.700 0.028 0.000 0.791 240 N N -1.582 117.121 118.700 0.004 0.000 2.461 240 N HA -0.026 4.714 4.740 -0.001 0.000 0.188 240 N C 0.423 175.915 175.510 -0.029 0.000 1.134 240 N CA 0.353 53.393 53.050 -0.017 0.000 0.878 240 N CB -0.747 37.730 38.487 -0.017 0.000 0.972 240 N HN 0.156 nan 8.380 nan 0.000 0.456 241 D N -0.295 120.096 120.400 -0.015 0.000 2.398 241 D HA 0.544 5.184 4.640 -0.001 0.000 0.264 241 D C -0.661 175.610 176.300 -0.048 0.000 1.263 241 D CA -0.234 53.752 54.000 -0.022 0.000 1.037 241 D CB 0.800 41.602 40.800 0.002 0.000 1.101 241 D HN 0.112 nan 8.370 nan 0.000 0.551 242 A N 0.436 123.226 122.820 -0.050 0.000 2.488 242 A HA 0.494 4.814 4.320 -0.001 0.000 0.295 242 A C -1.183 176.354 177.584 -0.079 0.000 1.045 242 A CA -0.642 51.353 52.037 -0.071 0.000 0.703 242 A CB 0.705 19.650 19.000 -0.092 0.000 1.271 242 A HN 0.510 nan 8.150 nan 0.000 0.400 243 I N 2.493 123.018 120.570 -0.075 0.000 2.331 243 I HA 0.380 4.550 4.170 -0.001 0.000 0.292 243 I C -0.906 175.017 176.117 -0.324 0.000 0.998 243 I CA -0.538 60.619 61.300 -0.239 0.000 1.267 243 I CB 0.820 38.662 38.000 -0.262 0.000 1.386 243 I HN 0.624 nan 8.210 nan 0.000 0.476 244 N N 7.776 126.226 118.700 -0.417 0.000 2.392 244 N HA 0.379 5.118 4.740 -0.001 0.000 0.283 244 N C -1.442 173.758 175.510 -0.516 0.000 1.003 244 N CA -0.241 52.615 53.050 -0.322 0.000 0.892 244 N CB 1.556 39.937 38.487 -0.176 0.000 1.193 244 N HN 0.350 nan 8.380 nan 0.000 0.487 245 F N 0.542 120.416 119.950 -0.127 0.000 2.450 245 F HA 0.367 4.894 4.527 -0.001 0.000 0.332 245 F C 0.735 176.420 175.800 -0.192 0.000 1.093 245 F CA -0.801 57.059 58.000 -0.234 0.000 1.003 245 F CB 1.766 40.640 39.000 -0.210 0.000 1.151 245 F HN 0.362 nan 8.300 nan 0.000 0.474 246 E N 1.661 121.815 120.200 -0.077 0.000 2.274 246 E HA 0.531 4.881 4.350 -0.001 0.000 0.269 246 E C -1.707 174.729 176.600 -0.273 0.000 0.891 246 E CA -0.398 55.960 56.400 -0.071 0.000 0.784 246 E CB 1.786 31.518 29.700 0.054 0.000 1.225 246 E HN 0.553 nan 8.360 nan 0.000 0.412 247 S N 2.984 118.467 115.700 -0.362 0.000 2.588 247 S HA 0.360 4.829 4.470 -0.001 0.000 0.275 247 S C -0.457 173.893 174.600 -0.417 0.000 1.130 247 S CA -0.590 57.250 58.200 -0.600 0.000 0.855 247 S CB 1.619 64.468 63.200 -0.585 0.000 1.116 247 S HN 0.743 nan 8.310 nan 0.000 0.472 248 N N 1.417 119.704 118.700 -0.688 0.000 2.397 248 N HA 0.261 5.000 4.740 -0.001 0.000 0.190 248 N C 0.228 175.397 175.510 -0.568 0.000 1.099 248 N CA 0.473 53.272 53.050 -0.418 0.000 0.876 248 N CB 0.628 38.787 38.487 -0.547 0.000 1.143 248 N HN 0.949 nan 8.380 nan 0.000 0.468 249 G N 1.316 109.680 108.800 -0.727 0.000 2.299 249 G HA2 -0.037 3.923 3.960 -0.001 0.000 0.219 249 G HA3 -0.037 3.923 3.960 -0.001 0.000 0.219 249 G C -1.404 172.860 174.900 -1.061 0.000 2.786 249 G CA -0.701 43.743 45.100 -1.093 0.000 1.025 249 G HN 0.255 nan 8.290 nan 0.000 0.582 250 N N 0.346 118.654 118.700 -0.653 0.000 2.466 250 N HA 0.233 4.973 4.740 -0.001 0.000 0.272 250 N C -0.574 174.819 175.510 -0.195 0.000 1.455 250 N CA -0.425 52.206 53.050 -0.699 0.000 0.875 250 N CB 0.602 38.786 38.487 -0.505 0.000 1.372 250 N HN 0.406 nan 8.380 nan 0.000 0.492 251 F N 1.682 121.471 119.950 -0.269 0.000 2.424 251 F HA 0.461 4.988 4.527 -0.001 0.000 0.356 251 F C -0.210 175.548 175.800 -0.069 0.000 1.110 251 F CA -1.438 56.475 58.000 -0.145 0.000 1.161 251 F CB 0.243 39.150 39.000 -0.155 0.000 1.115 251 F HN -0.031 nan 8.300 nan 0.000 0.507 252 I N 6.707 127.191 120.570 -0.143 0.000 2.287 252 I HA 0.337 4.507 4.170 -0.001 0.000 0.290 252 I C 0.193 175.963 176.117 -0.577 0.000 1.069 252 I CA -0.279 60.865 61.300 -0.261 0.000 1.237 252 I CB 0.652 38.640 38.000 -0.020 0.000 1.418 252 I HN 0.721 nan 8.210 nan 0.000 0.481 253 A N 9.257 131.514 122.820 -0.939 0.000 2.354 253 A HA 0.607 4.927 4.320 -0.001 0.000 0.269 253 A C -2.324 175.078 177.584 -0.304 0.000 1.109 253 A CA -1.377 50.033 52.037 -1.045 0.000 0.800 253 A CB -0.200 18.278 19.000 -0.870 0.000 1.045 253 A HN 0.370 nan 8.150 nan 0.000 0.489 254 P HA 0.064 nan 4.420 nan 0.000 0.269 254 P C 0.072 177.355 177.300 -0.029 0.000 1.215 254 P CA 0.277 63.381 63.100 0.006 0.000 0.780 254 P CB 1.020 32.771 31.700 0.084 0.000 0.898 255 E N 0.886 121.060 120.200 -0.043 0.000 2.406 255 E HA 0.051 4.401 4.350 -0.001 0.000 0.204 255 E C -0.445 175.885 176.600 -0.450 0.000 0.820 255 E CA 0.072 56.341 56.400 -0.218 0.000 1.136 255 E CB 0.322 29.894 29.700 -0.213 0.000 1.129 255 E HN 0.417 nan 8.360 nan 0.000 0.530 256 Y N 0.087 120.316 120.300 -0.119 0.000 2.509 256 Y HA 0.726 5.276 4.550 -0.000 0.000 0.341 256 Y C 0.044 175.730 175.900 -0.357 0.000 1.038 256 Y CA -0.655 57.296 58.100 -0.249 0.000 1.089 256 Y CB 2.217 40.513 38.460 -0.275 0.000 1.241 256 Y HN 0.113 nan 8.280 nan 0.000 0.468 257 A N 1.011 123.643 122.820 -0.312 0.000 2.524 257 A HA 0.841 5.161 4.320 -0.001 0.000 0.286 257 A C -2.333 174.844 177.584 -0.677 0.000 1.203 257 A CA -0.794 50.992 52.037 -0.418 0.000 0.736 257 A CB 1.082 20.020 19.000 -0.103 0.000 1.322 257 A HN 0.662 nan 8.150 nan 0.000 0.424 258 Y N 0.852 121.100 120.300 -0.087 0.000 2.331 258 Y HA 0.404 4.954 4.550 -0.000 0.000 0.334 258 Y C 0.398 176.198 175.900 -0.167 0.000 0.960 258 Y CA -0.581 57.347 58.100 -0.287 0.000 1.130 258 Y CB 1.756 39.865 38.460 -0.585 0.000 1.164 258 Y HN 0.527 nan 8.280 nan 0.000 0.458 259 K N 4.147 124.541 120.400 -0.011 0.000 2.382 259 K HA 0.435 4.754 4.320 -0.001 0.000 0.275 259 K C -0.777 175.871 176.600 0.078 0.000 1.009 259 K CA 0.262 56.592 56.287 0.072 0.000 0.970 259 K CB 0.704 33.276 32.500 0.121 0.000 0.934 259 K HN 0.625 nan 8.250 nan 0.000 0.479 260 I N 2.253 122.913 120.570 0.150 0.000 2.692 260 I HA 0.188 4.358 4.170 -0.001 0.000 0.293 260 I C -1.224 174.988 176.117 0.159 0.000 1.200 260 I CA -1.002 60.410 61.300 0.186 0.000 1.036 260 I CB 2.405 40.525 38.000 0.199 0.000 1.258 260 I HN 0.207 nan 8.210 nan 0.000 0.421 261 V N 5.426 125.428 119.914 0.147 0.000 2.443 261 V HA 0.386 4.506 4.120 -0.001 0.000 0.293 261 V C -0.452 175.665 176.094 0.037 0.000 1.021 261 V CA -0.732 61.619 62.300 0.084 0.000 0.848 261 V CB 1.951 33.815 31.823 0.069 0.000 0.998 261 V HN 0.610 nan 8.190 nan 0.000 0.424 262 K N 4.194 124.613 120.400 0.031 0.000 2.307 262 K HA 0.548 4.868 4.320 -0.001 0.000 0.263 262 K C 0.149 176.749 176.600 0.000 0.000 0.973 262 K CA -0.233 56.055 56.287 0.001 0.000 0.846 262 K CB 1.094 33.613 32.500 0.031 0.000 1.100 262 K HN 0.520 nan 8.250 nan 0.000 0.438 263 K N 2.707 123.094 120.400 -0.022 0.000 2.536 263 K HA 0.184 4.504 4.320 -0.001 0.000 0.203 263 K C -0.760 175.834 176.600 -0.011 0.000 1.063 263 K CA -0.309 55.972 56.287 -0.010 0.000 1.063 263 K CB 0.771 33.264 32.500 -0.012 0.000 0.843 263 K HN 0.616 nan 8.250 nan 0.000 0.521 264 D N 0.351 120.735 120.400 -0.026 0.000 2.299 264 D HA 0.345 4.985 4.640 -0.001 0.000 0.243 264 D C 0.340 176.599 176.300 -0.068 0.000 0.982 264 D CA 0.035 53.989 54.000 -0.076 0.000 0.924 264 D CB 2.051 42.831 40.800 -0.033 0.000 1.238 264 D HN 0.084 nan 8.370 nan 0.000 0.484 265 S N -0.085 115.540 115.700 -0.125 0.000 4.143 265 S HA 0.594 5.064 4.470 -0.001 0.000 0.215 265 S C -0.200 174.348 174.600 -0.086 0.000 1.163 265 S CA -0.325 57.843 58.200 -0.054 0.000 1.458 265 S CB 1.834 65.046 63.200 0.021 0.000 1.636 265 S HN 0.450 nan 8.310 nan 0.000 0.716 266 T N -0.382 114.156 114.554 -0.027 0.000 2.718 266 T HA 0.620 4.970 4.350 -0.001 0.000 0.306 266 T C -2.152 172.552 174.700 0.005 0.000 1.485 266 T CA -0.559 61.539 62.100 -0.003 0.000 0.997 266 T CB 1.106 69.991 68.868 0.028 0.000 1.504 266 T HN 0.491 nan 8.240 nan 0.000 0.497 267 I N 2.473 123.037 120.570 -0.011 0.000 2.331 267 I HA 0.490 4.660 4.170 -0.001 0.000 0.292 267 I C 0.274 176.371 176.117 -0.032 0.000 0.998 267 I CA -0.153 61.126 61.300 -0.036 0.000 1.267 267 I CB 1.332 39.280 38.000 -0.088 0.000 1.386 267 I HN 0.581 nan 8.210 nan 0.000 0.476 268 M N 6.483 126.075 119.600 -0.013 0.000 2.318 268 M HA 0.417 4.897 4.480 -0.001 0.000 0.347 268 M C -0.906 175.357 176.300 -0.062 0.000 1.175 268 M CA -0.532 54.741 55.300 -0.044 0.000 1.075 268 M CB 0.678 33.261 32.600 -0.028 0.000 1.614 268 M HN 0.297 nan 8.290 nan 0.000 0.456 269 K N 3.316 123.667 120.400 -0.080 0.000 2.281 269 K HA 0.439 4.758 4.320 -0.001 0.000 0.272 269 K C -1.229 175.319 176.600 -0.086 0.000 1.048 269 K CA -0.214 56.028 56.287 -0.076 0.000 0.898 269 K CB 1.444 33.909 32.500 -0.059 0.000 1.128 269 K HN 0.758 nan 8.250 nan 0.000 0.460 270 S N 1.748 117.401 115.700 -0.078 0.000 2.547 270 S HA 0.284 4.754 4.470 -0.001 0.000 0.270 270 S C -0.373 174.188 174.600 -0.065 0.000 1.150 270 S CA -0.573 57.581 58.200 -0.077 0.000 0.850 270 S CB 1.097 64.246 63.200 -0.085 0.000 1.118 270 S HN 0.458 nan 8.310 nan 0.000 0.461 271 E N 1.945 122.113 120.200 -0.055 0.000 2.481 271 E HA 0.277 4.627 4.350 -0.001 0.000 0.198 271 E C 0.215 176.789 176.600 -0.043 0.000 1.027 271 E CA -0.030 56.341 56.400 -0.048 0.000 0.900 271 E CB 0.051 29.729 29.700 -0.037 0.000 0.993 271 E HN 0.542 nan 8.360 nan 0.000 0.482 272 L N 1.249 122.446 121.223 -0.043 0.000 2.464 272 L HA 0.131 4.471 4.340 -0.001 0.000 0.264 272 L C 0.795 177.652 176.870 -0.022 0.000 1.199 272 L CA 0.301 55.123 54.840 -0.031 0.000 0.818 272 L CB 0.504 42.542 42.059 -0.034 0.000 1.102 272 L HN -0.100 nan 8.230 nan 0.000 0.473 273 E N -0.160 120.036 120.200 -0.008 0.000 2.232 273 E HA 0.201 4.550 4.350 -0.001 0.000 0.264 273 E C -1.154 175.483 176.600 0.061 0.000 0.973 273 E CA -0.872 55.538 56.400 0.016 0.000 0.849 273 E CB 1.497 31.202 29.700 0.009 0.000 1.198 273 E HN 0.285 nan 8.360 nan 0.000 0.407 274 Y N 0.437 120.703 120.300 -0.056 0.000 2.805 274 Y HA 0.209 4.759 4.550 -0.000 0.000 0.337 274 Y C 0.206 176.092 175.900 -0.024 0.000 1.252 274 Y CA 0.573 58.648 58.100 -0.043 0.000 1.515 274 Y CB 0.586 39.014 38.460 -0.054 0.000 1.305 274 Y HN 0.425 nan 8.280 nan 0.000 0.600 275 G N 5.106 113.583 108.800 -0.537 0.000 2.702 275 G HA2 0.288 4.248 3.960 -0.001 0.000 0.295 275 G HA3 0.288 4.248 3.960 -0.001 0.000 0.295 275 G C -1.387 173.052 174.900 -0.768 0.000 1.446 275 G CA -1.204 43.627 45.100 -0.447 0.000 0.983 275 G HN 0.704 nan 8.290 nan 0.000 0.520 276 N N 0.497 118.833 118.700 -0.606 0.000 2.411 276 N HA 0.388 5.127 4.740 -0.001 0.000 0.261 276 N C -0.138 175.214 175.510 -0.263 0.000 1.248 276 N CA 0.354 53.137 53.050 -0.444 0.000 0.885 276 N CB 1.107 39.532 38.487 -0.104 0.000 1.062 276 N HN 0.684 nan 8.380 nan 0.000 0.471 277 c N 2.502 120.983 118.600 -0.198 0.000 2.764 277 c HA 0.426 4.995 4.570 -0.001 0.000 0.331 277 c C -2.010 172.046 174.090 -0.057 0.000 1.166 277 c CA -0.922 55.327 56.329 -0.134 0.000 1.099 277 c CB 0.397 42.785 42.510 -0.204 0.000 1.330 277 c HN 0.871 nan 8.230 nan 0.000 0.519 278 N N 1.364 120.051 118.700 -0.022 0.000 2.235 278 N HA 0.886 5.626 4.740 -0.001 0.000 0.293 278 N C -0.592 174.921 175.510 0.005 0.000 1.083 278 N CA 0.453 53.510 53.050 0.012 0.000 0.801 278 N CB 2.486 40.984 38.487 0.020 0.000 1.559 278 N HN 1.053 nan 8.380 nan 0.000 0.472 279 T N -1.048 113.516 114.554 0.015 0.000 2.812 279 T HA 0.467 4.817 4.350 -0.001 0.000 0.294 279 T C 0.284 174.982 174.700 -0.003 0.000 1.159 279 T CA -0.741 61.357 62.100 -0.004 0.000 1.008 279 T CB 1.650 70.504 68.868 -0.023 0.000 1.289 279 T HN 0.364 nan 8.240 nan 0.000 0.514 280 K N -0.765 119.623 120.400 -0.020 0.000 2.358 280 K HA 0.413 4.733 4.320 -0.001 0.000 0.197 280 K C -0.224 176.346 176.600 -0.050 0.000 1.025 280 K CA -0.116 56.156 56.287 -0.024 0.000 1.104 280 K CB 0.341 32.829 32.500 -0.021 0.000 0.855 280 K HN 0.636 nan 8.250 nan 0.000 0.531 281 c N 0.910 119.467 118.600 -0.072 0.000 2.871 281 c HA 0.393 4.962 4.570 -0.001 0.000 0.378 281 c C -1.791 172.213 174.090 -0.142 0.000 1.052 281 c CA -0.654 55.607 56.329 -0.113 0.000 1.250 281 c CB 1.171 43.613 42.510 -0.113 0.000 1.689 281 c HN 0.350 nan 8.230 nan 0.000 0.506 282 Q N 2.818 122.496 119.800 -0.203 0.000 2.433 282 Q HA 0.886 5.225 4.340 -0.001 0.000 0.279 282 Q C -0.905 174.938 176.000 -0.261 0.000 1.105 282 Q CA -0.000 55.661 55.803 -0.236 0.000 0.815 282 Q CB 2.415 30.937 28.738 -0.360 0.000 1.403 282 Q HN 0.812 nan 8.270 nan 0.000 0.435 283 T N 3.502 117.910 114.554 -0.245 0.000 2.993 283 T HA 0.374 4.723 4.350 -0.001 0.000 0.312 283 T C -2.324 172.192 174.700 -0.308 0.000 1.115 283 T CA -1.185 60.748 62.100 -0.277 0.000 1.027 283 T CB 1.610 70.343 68.868 -0.226 0.000 1.116 283 T HN 0.519 nan 8.240 nan 0.000 0.464 284 P HA -0.049 nan 4.420 nan 0.000 0.224 284 P C 0.954 178.088 177.300 -0.277 0.000 1.142 284 P CA 1.198 64.092 63.100 -0.343 0.000 0.778 284 P CB 0.095 31.518 31.700 -0.461 0.000 0.764 285 M N -2.080 117.325 119.600 -0.324 0.000 2.414 285 M HA 0.307 4.786 4.480 -0.001 0.000 0.251 285 M C 0.847 176.834 176.300 -0.523 0.000 1.116 285 M CA 0.414 55.498 55.300 -0.360 0.000 1.056 285 M CB 0.695 33.074 32.600 -0.368 0.000 1.388 285 M HN -0.053 nan 8.290 nan 0.000 0.487 286 G N 0.249 108.822 108.800 -0.377 0.000 2.361 286 G HA2 0.407 4.367 3.960 -0.001 0.000 0.305 286 G HA3 0.407 4.367 3.960 -0.001 0.000 0.305 286 G C -1.804 173.025 174.900 -0.119 0.000 1.367 286 G CA -0.620 44.363 45.100 -0.195 0.000 0.951 286 G HN 0.236 nan 8.290 nan 0.000 0.615 287 A N -0.637 122.161 122.820 -0.036 0.000 2.351 287 A HA 0.772 5.091 4.320 -0.001 0.000 0.257 287 A C 0.141 177.721 177.584 -0.007 0.000 1.087 287 A CA -0.148 51.865 52.037 -0.040 0.000 0.798 287 A CB 0.284 19.267 19.000 -0.027 0.000 1.033 287 A HN 0.969 nan 8.150 nan 0.000 0.488 288 I N 1.693 122.235 120.570 -0.047 0.000 2.389 288 I HA 0.158 4.328 4.170 -0.001 0.000 0.288 288 I C -0.173 175.922 176.117 -0.037 0.000 0.999 288 I CA -0.549 60.729 61.300 -0.038 0.000 1.129 288 I CB 1.703 39.644 38.000 -0.100 0.000 1.288 288 I HN 0.621 nan 8.210 nan 0.000 0.444 289 N N 5.157 123.847 118.700 -0.017 0.000 2.895 289 N HA 0.050 4.790 4.740 -0.001 0.000 0.277 289 N C -0.076 175.425 175.510 -0.014 0.000 1.185 289 N CA -0.112 52.928 53.050 -0.016 0.000 1.106 289 N CB 0.223 38.704 38.487 -0.010 0.000 1.422 289 N HN 0.617 nan 8.380 nan 0.000 0.521 290 S N 0.132 115.817 115.700 -0.025 0.000 2.572 290 S HA 0.295 4.765 4.470 -0.001 0.000 0.279 290 S C 0.771 175.362 174.600 -0.015 0.000 1.341 290 S CA -0.383 57.804 58.200 -0.021 0.000 1.043 290 S CB 1.366 64.543 63.200 -0.039 0.000 0.887 290 S HN 0.330 nan 8.310 nan 0.000 0.516 291 S N 0.449 116.143 115.700 -0.009 0.000 2.490 291 S HA 0.208 4.678 4.470 -0.001 0.000 0.280 291 S C 0.176 174.764 174.600 -0.020 0.000 1.048 291 S CA -0.439 57.752 58.200 -0.014 0.000 1.263 291 S CB -0.084 63.113 63.200 -0.005 0.000 1.053 291 S HN 0.613 nan 8.310 nan 0.000 0.538 292 M N 2.955 122.554 119.600 -0.003 0.000 2.245 292 M HA 0.242 4.721 4.480 -0.001 0.000 0.330 292 M C -2.020 174.232 176.300 -0.080 0.000 1.098 292 M CA -1.903 53.398 55.300 0.002 0.000 1.172 292 M CB -0.707 31.934 32.600 0.068 0.000 1.467 292 M HN -0.062 nan 8.290 nan 0.000 0.454 293 P HA 0.197 nan 4.420 nan 0.000 0.255 293 P C -0.861 175.914 177.300 -0.875 0.000 1.248 293 P CA 0.548 63.307 63.100 -0.568 0.000 0.807 293 P CB 0.106 31.324 31.700 -0.804 0.000 1.150 294 F N 0.482 120.476 119.950 0.074 0.000 2.591 294 F HA 0.435 4.962 4.527 -0.001 0.000 0.309 294 F C 0.613 176.497 175.800 0.140 0.000 1.098 294 F CA -0.960 57.082 58.000 0.071 0.000 0.937 294 F CB 1.638 40.639 39.000 0.001 0.000 1.250 294 F HN -0.096 nan 8.300 nan 0.000 0.447 295 H N 0.560 119.768 119.070 0.230 0.000 2.946 295 H HA 0.480 5.036 4.556 -0.001 0.000 0.365 295 H C -1.424 174.000 175.328 0.159 0.000 1.197 295 H CA -1.082 55.075 56.048 0.182 0.000 1.131 295 H CB 2.071 31.939 29.762 0.177 0.000 1.849 295 H HN 0.616 nan 8.280 nan 0.000 0.555 296 N N 1.454 120.209 118.700 0.092 0.000 2.299 296 N HA 0.079 4.819 4.740 -0.001 0.000 0.246 296 N C 0.555 176.269 175.510 0.339 0.000 1.254 296 N CA -0.342 52.699 53.050 -0.015 0.000 0.879 296 N CB 0.078 38.521 38.487 -0.073 0.000 1.214 296 N HN 0.493 nan 8.380 nan 0.000 0.510 297 I N -0.272 120.651 120.570 0.589 0.000 2.141 297 I HA -0.006 4.164 4.170 -0.001 0.000 0.236 297 I C 0.309 176.670 176.117 0.406 0.000 1.071 297 I CA 1.234 62.823 61.300 0.482 0.000 1.345 297 I CB -0.719 37.545 38.000 0.440 0.000 1.066 297 I HN 0.293 nan 8.210 nan 0.000 0.406 298 H N 0.701 119.904 119.070 0.221 0.000 3.123 298 H HA 0.184 4.740 4.556 -0.001 0.000 0.346 298 H C -2.198 172.768 175.328 -0.604 0.000 1.138 298 H CA -1.020 54.925 56.048 -0.171 0.000 1.273 298 H CB 2.791 32.495 29.762 -0.096 0.000 1.926 298 H HN -0.206 nan 8.280 nan 0.000 0.524 299 P HA -0.031 nan 4.420 nan 0.000 0.219 299 P C 0.595 177.816 177.300 -0.132 0.000 1.150 299 P CA 0.685 63.360 63.100 -0.709 0.000 0.814 299 P CB 0.768 32.169 31.700 -0.499 0.000 0.787 300 L N 1.407 122.695 121.223 0.108 0.000 2.466 300 L HA 0.191 4.531 4.340 -0.001 0.000 0.248 300 L C 0.952 177.748 176.870 -0.123 0.000 1.240 300 L CA -0.460 54.363 54.840 -0.028 0.000 1.180 300 L CB -0.632 41.405 42.059 -0.037 0.000 1.413 300 L HN 0.014 nan 8.230 nan 0.000 0.406 301 T N -1.734 112.768 114.554 -0.088 0.000 2.912 301 T HA 0.766 5.116 4.350 -0.001 0.000 0.280 301 T C -0.173 174.440 174.700 -0.144 0.000 0.989 301 T CA -0.657 61.364 62.100 -0.131 0.000 0.995 301 T CB 2.248 71.064 68.868 -0.087 0.000 1.077 301 T HN 0.141 nan 8.240 nan 0.000 0.531 302 I N 0.657 121.105 120.570 -0.203 0.000 2.534 302 I HA 0.644 4.814 4.170 -0.001 0.000 0.288 302 I C 0.591 176.598 176.117 -0.184 0.000 1.077 302 I CA -0.273 60.905 61.300 -0.204 0.000 1.051 302 I CB 1.634 39.429 38.000 -0.342 0.000 1.234 302 I HN 1.235 nan 8.210 nan 0.000 0.425 303 G N 4.891 113.625 108.800 -0.109 0.000 2.236 303 G HA2 -0.011 3.948 3.960 -0.001 0.000 0.231 303 G HA3 -0.011 3.948 3.960 -0.001 0.000 0.231 303 G C -1.359 173.511 174.900 -0.049 0.000 1.334 303 G CA -0.818 44.234 45.100 -0.080 0.000 1.137 303 G HN 0.515 nan 8.290 nan 0.000 0.482 304 E N 0.089 120.263 120.200 -0.044 0.000 2.121 304 E HA 0.536 4.886 4.350 -0.001 0.000 0.255 304 E C -0.669 175.908 176.600 -0.039 0.000 0.906 304 E CA -0.394 55.987 56.400 -0.031 0.000 0.745 304 E CB 1.033 30.718 29.700 -0.025 0.000 1.155 304 E HN 0.620 nan 8.360 nan 0.000 0.424 305 c N 3.814 122.398 118.600 -0.026 0.000 2.529 305 c HA 0.545 5.115 4.570 -0.001 0.000 0.329 305 c C -2.042 172.064 174.090 0.026 0.000 1.194 305 c CA -1.837 54.476 56.329 -0.026 0.000 1.779 305 c CB 0.900 43.388 42.510 -0.036 0.000 2.322 305 c HN 0.610 nan 8.230 nan 0.000 0.500 306 P HA 0.049 nan 4.420 nan 0.000 0.267 306 P C -0.679 176.774 177.300 0.254 0.000 1.200 306 P CA 0.185 63.341 63.100 0.094 0.000 0.772 306 P CB 0.409 32.208 31.700 0.165 0.000 0.855 307 K N 2.277 122.744 120.400 0.111 0.000 2.451 307 K HA -0.006 4.313 4.320 -0.001 0.000 0.280 307 K C 0.134 176.864 176.600 0.217 0.000 1.020 307 K CA 0.144 56.544 56.287 0.188 0.000 1.008 307 K CB -0.199 32.405 32.500 0.174 0.000 0.917 307 K HN 0.496 nan 8.250 nan 0.000 0.478 308 Y N 2.570 122.848 120.300 -0.036 0.000 2.359 308 Y HA 0.242 4.792 4.550 -0.001 0.000 0.330 308 Y C -0.352 175.460 175.900 -0.148 0.000 1.143 308 Y CA -0.203 57.676 58.100 -0.368 0.000 1.318 308 Y CB 0.853 39.127 38.460 -0.311 0.000 1.234 308 Y HN 0.274 nan 8.280 nan 0.000 0.522 309 V N 6.567 125.987 119.914 -0.825 0.000 3.049 309 V HA 0.319 4.439 4.120 -0.001 0.000 0.309 309 V C -1.061 174.619 176.094 -0.691 0.000 1.148 309 V CA -1.404 60.561 62.300 -0.557 0.000 0.990 309 V CB 2.329 33.980 31.823 -0.286 0.000 1.039 309 V HN 0.717 nan 8.190 nan 0.000 0.430 310 K N 3.082 123.224 120.400 -0.431 0.000 2.291 310 K HA 0.599 4.918 4.320 -0.001 0.000 0.242 310 K C -0.572 175.899 176.600 -0.214 0.000 1.098 310 K CA 0.073 56.168 56.287 -0.319 0.000 1.036 310 K CB 0.421 32.792 32.500 -0.215 0.000 1.655 310 K HN 0.869 nan 8.250 nan 0.000 0.432 311 S N 0.927 116.507 115.700 -0.199 0.000 2.615 311 S HA 0.299 4.769 4.470 -0.001 0.000 0.268 311 S C -0.320 174.220 174.600 -0.099 0.000 1.146 311 S CA -1.005 57.113 58.200 -0.137 0.000 0.818 311 S CB 0.856 63.968 63.200 -0.148 0.000 1.111 311 S HN 0.428 nan 8.310 nan 0.000 0.465 312 N N 0.165 118.824 118.700 -0.069 0.000 2.407 312 N HA 0.196 4.935 4.740 -0.001 0.000 0.182 312 N C -0.234 175.256 175.510 -0.033 0.000 1.079 312 N CA 0.206 53.232 53.050 -0.040 0.000 0.882 312 N CB 0.096 38.566 38.487 -0.028 0.000 1.106 312 N HN 0.471 nan 8.380 nan 0.000 0.461 313 R N 0.814 121.285 120.500 -0.047 0.000 2.451 313 R HA 0.447 4.787 4.340 -0.001 0.000 0.307 313 R C -0.977 175.289 176.300 -0.057 0.000 0.965 313 R CA -0.310 55.767 56.100 -0.038 0.000 0.865 313 R CB 1.313 31.592 30.300 -0.034 0.000 1.174 313 R HN -0.014 nan 8.270 nan 0.000 0.455 314 L N 4.440 125.638 121.223 -0.041 0.000 2.445 314 L HA 0.394 4.734 4.340 -0.001 0.000 0.252 314 L C -0.806 176.060 176.870 -0.007 0.000 1.105 314 L CA -0.688 54.121 54.840 -0.051 0.000 0.943 314 L CB 1.692 43.701 42.059 -0.083 0.000 1.277 314 L HN 0.215 nan 8.230 nan 0.000 0.465 315 V N 3.151 123.059 119.914 -0.010 0.000 2.370 315 V HA 0.376 4.496 4.120 -0.001 0.000 0.283 315 V C -0.121 175.978 176.094 0.009 0.000 1.023 315 V CA -0.503 61.801 62.300 0.007 0.000 0.857 315 V CB 2.320 34.146 31.823 0.004 0.000 0.985 315 V HN 0.331 nan 8.190 nan 0.000 0.443 316 L N 4.498 125.735 121.223 0.023 0.000 2.309 316 L HA 0.754 5.094 4.340 -0.001 0.000 0.282 316 L C 0.596 177.483 176.870 0.029 0.000 1.036 316 L CA -0.122 54.733 54.840 0.025 0.000 0.806 316 L CB 1.541 43.621 42.059 0.036 0.000 1.220 316 L HN 0.746 nan 8.230 nan 0.000 0.429 317 A N 3.228 126.063 122.820 0.024 0.000 2.396 317 A HA 0.452 4.772 4.320 -0.001 0.000 0.279 317 A C 0.838 178.450 177.584 0.047 0.000 1.165 317 A CA 0.088 52.143 52.037 0.031 0.000 0.824 317 A CB -0.137 18.872 19.000 0.016 0.000 1.100 317 A HN 0.919 nan 8.150 nan 0.000 0.516 318 T N 2.638 117.238 114.554 0.077 0.000 2.815 318 T HA 0.178 4.527 4.350 -0.001 0.000 0.244 318 T C 1.657 176.439 174.700 0.137 0.000 1.040 318 T CA 0.987 63.147 62.100 0.099 0.000 1.176 318 T CB -0.503 68.438 68.868 0.123 0.000 0.880 318 T HN 0.796 nan 8.240 nan 0.000 0.414 319 G N 1.567 110.497 108.800 0.218 0.000 2.679 319 G HA2 0.541 4.501 3.960 -0.001 0.000 0.202 319 G HA3 0.541 4.501 3.960 -0.001 0.000 0.202 319 G C -0.124 174.824 174.900 0.080 0.000 1.566 319 G CA -0.190 45.049 45.100 0.232 0.000 1.074 319 G HN 0.537 nan 8.290 nan 0.000 0.564 320 L N -3.680 117.563 121.223 0.035 0.000 2.161 320 L HA 0.669 5.009 4.340 -0.001 0.000 0.248 320 L C -0.251 176.597 176.870 -0.038 0.000 1.088 320 L CA -1.416 53.413 54.840 -0.017 0.000 0.987 320 L CB 1.296 43.327 42.059 -0.047 0.000 1.563 320 L HN 0.188 nan 8.230 nan 0.000 0.472 321 R N 1.719 122.174 120.500 -0.075 0.000 2.459 321 R HA 0.110 4.450 4.340 -0.001 0.000 0.301 321 R C -0.310 176.004 176.300 0.024 0.000 1.286 321 R CA 0.103 56.176 56.100 -0.045 0.000 1.046 321 R CB -0.668 29.587 30.300 -0.076 0.000 1.071 321 R HN 0.510 nan 8.270 nan 0.000 0.512 322 N N 2.223 120.923 118.700 0.001 0.000 2.918 322 N HA 0.003 4.743 4.740 -0.001 0.000 0.247 322 N C -0.946 174.558 175.510 -0.008 0.000 1.117 322 N CA -0.204 52.843 53.050 -0.005 0.000 1.005 322 N CB 0.575 39.020 38.487 -0.071 0.000 1.297 322 N HN 0.448 nan 8.380 nan 0.000 0.513 323 S N 2.725 118.436 115.700 0.019 0.000 2.449 323 S HA 0.523 4.993 4.470 -0.001 0.000 0.310 323 S C -1.601 172.998 174.600 -0.001 0.000 1.096 323 S CA -1.018 57.186 58.200 0.006 0.000 1.095 323 S CB 1.397 64.606 63.200 0.015 0.000 1.007 323 S HN 0.397 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