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 3fku_1_A DATA FIRST_RESID 4 DATA SEQUENCE EDQICIGYHA NNSTEQVDTI MEKNVTVTHA QDILEKKHNG KLcDLDGVKP DATA SEQUENCE LILRDcSVAG WLLGNPMcDE FINVPEWSYI VEKANPVNDL cYPGDFNDYE DATA SEQUENCE ELKHLLSRIN HFEKIQIIPK SSWSSHEASL GVSSAcPYQG KSSFFRNVVW DATA SEQUENCE LIKKNSTYPT IKRSYNNTNQ EDLLVLWGIH HPNDAAEQTK LYQNPTTYIS DATA SEQUENCE VGTSTLNQRL VPRIATRSKV NGQSGRMEFF WTILKPNDAI NFESNGNFIA DATA SEQUENCE PEYAYKIVKK GDSTIMKSEL EYGNcNTKcQ TPMGAINSSM PFHNIHPLTI DATA SEQUENCE GEcPKYVKSN RLVLATGLRN SPQ 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.600 176.600 0.000 0.000 1.382 4 E CA 0.000 56.400 56.400 0.000 0.000 0.976 4 E CB 0.000 29.700 29.700 0.000 0.000 0.812 5 D N 1.825 122.225 120.400 0.001 0.000 2.255 5 D HA 0.280 4.919 4.640 -0.001 0.000 0.249 5 D C -0.272 176.029 176.300 0.001 0.000 1.078 5 D CA 0.245 54.245 54.000 0.001 0.000 0.896 5 D CB 1.384 42.185 40.800 0.001 0.000 1.194 5 D HN 0.229 nan 8.370 nan 0.000 0.429 6 Q N 0.773 120.574 119.800 0.001 0.000 2.633 6 Q HA 0.576 4.915 4.340 -0.001 0.000 0.289 6 Q C -1.920 174.081 176.000 0.002 0.000 0.940 6 Q CA -0.914 54.891 55.803 0.002 0.000 0.785 6 Q CB 1.537 30.276 28.738 0.002 0.000 1.467 6 Q HN 0.505 nan 8.270 nan 0.000 0.401 7 I N 1.560 122.132 120.570 0.004 0.000 2.586 7 I HA 0.524 4.693 4.170 -0.001 0.000 0.288 7 I C -1.410 174.711 176.117 0.007 0.000 1.147 7 I CA -0.507 60.796 61.300 0.005 0.000 1.047 7 I CB 1.460 39.464 38.000 0.006 0.000 1.244 7 I HN 0.941 nan 8.210 nan 0.000 0.429 8 C N 6.652 125.955 119.300 0.006 0.000 2.345 8 C HA 0.652 5.111 4.460 -0.001 0.000 0.370 8 C C -0.083 174.916 174.990 0.016 0.000 1.209 8 C CA -0.625 58.399 59.018 0.010 0.000 2.133 8 C CB 1.263 29.005 27.740 0.003 0.000 2.293 8 C HN 0.452 nan 8.230 nan 0.000 0.544 9 I N 1.238 121.824 120.570 0.026 0.000 2.562 9 I HA 0.775 4.945 4.170 -0.001 0.000 0.301 9 I C 0.541 176.690 176.117 0.053 0.000 1.003 9 I CA 0.249 61.574 61.300 0.041 0.000 1.127 9 I CB 0.859 38.889 38.000 0.049 0.000 1.304 9 I HN 0.938 nan 8.210 nan 0.000 0.446 10 G N 3.820 112.662 108.800 0.072 0.000 2.548 10 G HA2 0.621 4.581 3.960 -0.001 0.000 0.301 10 G HA3 0.621 4.581 3.960 -0.001 0.000 0.301 10 G C -2.084 172.906 174.900 0.150 0.000 1.349 10 G CA -0.528 44.612 45.100 0.068 0.000 0.792 10 G HN 0.577 nan 8.290 nan 0.000 0.481 11 Y N -1.704 118.620 120.300 0.040 0.000 2.605 11 Y HA 0.815 5.365 4.550 -0.000 0.000 0.343 11 Y C -0.194 175.760 175.900 0.092 0.000 1.036 11 Y CA -1.512 56.627 58.100 0.065 0.000 1.065 11 Y CB 1.098 39.590 38.460 0.053 0.000 1.288 11 Y HN 0.838 nan 8.280 nan 0.000 0.481 12 H N 1.244 120.412 119.070 0.164 0.000 2.615 12 H HA 0.741 5.297 4.556 -0.001 0.000 0.363 12 H C -1.127 174.261 175.328 0.100 0.000 1.148 12 H CA 0.230 56.331 56.048 0.088 0.000 1.401 12 H CB 1.016 30.852 29.762 0.122 0.000 1.461 12 H HN 1.035 nan 8.280 nan 0.000 0.588 13 A N 4.050 126.425 122.820 -0.742 0.000 2.549 13 A HA 0.532 4.851 4.320 -0.001 0.000 0.297 13 A C -1.299 175.910 177.584 -0.625 0.000 1.061 13 A CA -0.535 51.206 52.037 -0.494 0.000 0.690 13 A CB 1.368 20.210 19.000 -0.263 0.000 1.287 13 A HN 1.034 nan 8.150 nan 0.000 0.402 14 N N 0.144 118.647 118.700 -0.328 0.000 3.039 14 N HA 0.281 5.020 4.740 -0.001 0.000 0.257 14 N C -1.497 173.954 175.510 -0.098 0.000 1.497 14 N CA -0.958 51.980 53.050 -0.187 0.000 0.861 14 N CB 0.265 38.697 38.487 -0.092 0.000 1.479 14 N HN 0.214 nan 8.380 nan 0.000 0.547 15 N N -0.450 118.213 118.700 -0.061 0.000 2.971 15 N HA 0.151 4.890 4.740 -0.001 0.000 0.294 15 N C -1.039 174.442 175.510 -0.049 0.000 1.210 15 N CA 0.157 53.180 53.050 -0.045 0.000 1.157 15 N CB -0.516 37.954 38.487 -0.028 0.000 1.450 15 N HN 0.493 nan 8.380 nan 0.000 0.527 16 S N -0.725 114.939 115.700 -0.059 0.000 2.521 16 S HA 0.388 4.858 4.470 -0.001 0.000 0.295 16 S C 0.824 175.400 174.600 -0.040 0.000 1.098 16 S CA -0.523 57.640 58.200 -0.061 0.000 0.999 16 S CB 1.515 64.655 63.200 -0.100 0.000 1.034 16 S HN 0.290 nan 8.310 nan 0.000 0.483 17 T N 2.219 116.755 114.554 -0.031 0.000 2.990 17 T HA 0.162 4.512 4.350 -0.001 0.000 0.250 17 T C 0.221 174.912 174.700 -0.014 0.000 1.041 17 T CA 0.021 62.109 62.100 -0.019 0.000 1.010 17 T CB -0.094 68.765 68.868 -0.016 0.000 1.003 17 T HN 0.805 nan 8.240 nan 0.000 0.499 18 E N 2.755 122.946 120.200 -0.015 0.000 2.313 18 E HA 0.272 4.621 4.350 -0.001 0.000 0.276 18 E C -0.383 176.217 176.600 -0.000 0.000 1.031 18 E CA -0.562 55.834 56.400 -0.006 0.000 0.857 18 E CB 0.642 30.340 29.700 -0.003 0.000 1.040 18 E HN 0.514 nan 8.360 nan 0.000 0.408 19 Q N 1.122 120.923 119.800 0.002 0.000 2.399 19 Q HA 0.640 4.979 4.340 -0.001 0.000 0.276 19 Q C -0.525 175.477 176.000 0.004 0.000 1.098 19 Q CA -1.128 54.677 55.803 0.003 0.000 0.827 19 Q CB 2.292 31.030 28.738 0.000 0.000 1.386 19 Q HN 0.538 nan 8.270 nan 0.000 0.443 20 V N -2.297 117.620 119.914 0.005 0.000 3.167 20 V HA 0.665 4.784 4.120 -0.001 0.000 0.310 20 V C -1.443 174.650 176.094 -0.002 0.000 1.207 20 V CA -0.846 61.456 62.300 0.003 0.000 1.059 20 V CB 2.227 34.055 31.823 0.009 0.000 1.079 20 V HN 0.873 nan 8.190 nan 0.000 0.446 21 D N 0.376 120.773 120.400 -0.006 0.000 2.450 21 D HA 0.858 5.498 4.640 -0.001 0.000 0.238 21 D C -0.155 176.139 176.300 -0.009 0.000 1.020 21 D CA 0.205 54.199 54.000 -0.009 0.000 1.010 21 D CB 2.094 42.886 40.800 -0.015 0.000 1.342 21 D HN 1.218 nan 8.370 nan 0.000 0.530 22 T N -3.210 111.337 114.554 -0.011 0.000 2.731 22 T HA 0.310 4.660 4.350 -0.001 0.000 0.300 22 T C 0.688 175.381 174.700 -0.012 0.000 1.283 22 T CA -0.671 61.422 62.100 -0.011 0.000 1.005 22 T CB 0.493 69.356 68.868 -0.008 0.000 1.420 22 T HN 0.120 nan 8.240 nan 0.000 0.503 23 I N 0.319 120.882 120.570 -0.012 0.000 2.493 23 I HA -0.042 4.128 4.170 -0.001 0.000 0.254 23 I C 2.111 178.221 176.117 -0.011 0.000 1.160 23 I CA 1.530 62.822 61.300 -0.012 0.000 1.445 23 I CB -0.755 37.238 38.000 -0.012 0.000 1.086 23 I HN 0.660 nan 8.210 nan 0.000 0.433 24 M N -0.898 118.696 119.600 -0.010 0.000 2.567 24 M HA 0.103 4.583 4.480 -0.001 0.000 0.261 24 M C 0.198 176.493 176.300 -0.008 0.000 1.180 24 M CA 0.513 55.808 55.300 -0.009 0.000 1.143 24 M CB 0.481 33.076 32.600 -0.009 0.000 1.319 24 M HN -0.015 nan 8.290 nan 0.000 0.490 25 E N 1.085 121.280 120.200 -0.008 0.000 2.224 25 E HA 0.329 4.679 4.350 -0.001 0.000 0.265 25 E C -0.963 175.633 176.600 -0.007 0.000 0.878 25 E CA -0.288 56.108 56.400 -0.007 0.000 0.759 25 E CB 2.470 32.166 29.700 -0.006 0.000 1.164 25 E HN -0.029 nan 8.360 nan 0.000 0.414 26 K N 2.121 122.517 120.400 -0.007 0.000 2.118 26 K HA 0.280 4.599 4.320 -0.001 0.000 0.254 26 K C -0.505 176.092 176.600 -0.006 0.000 0.961 26 K CA -0.596 55.686 56.287 -0.008 0.000 0.876 26 K CB 0.821 33.315 32.500 -0.009 0.000 1.077 26 K HN 0.484 nan 8.250 nan 0.000 0.440 27 N N 0.307 119.004 118.700 -0.005 0.000 2.727 27 N HA -0.172 4.567 4.740 -0.001 0.000 0.249 27 N C -0.842 174.667 175.510 -0.001 0.000 1.048 27 N CA 0.468 53.516 53.050 -0.003 0.000 0.714 27 N CB -1.481 37.004 38.487 -0.004 0.000 0.959 27 N HN 0.207 nan 8.380 nan 0.000 0.544 28 V N 1.014 120.929 119.914 0.000 0.000 2.446 28 V HA 0.031 4.151 4.120 -0.001 0.000 0.276 28 V C 1.003 177.101 176.094 0.007 0.000 1.030 28 V CA 0.139 62.441 62.300 0.003 0.000 1.033 28 V CB 0.830 32.656 31.823 0.003 0.000 0.993 28 V HN 0.256 nan 8.190 nan 0.000 0.477 29 T N 6.101 120.660 114.554 0.008 0.000 2.851 29 T HA 0.439 4.789 4.350 -0.001 0.000 0.298 29 T C -0.005 174.706 174.700 0.018 0.000 0.977 29 T CA -0.187 61.918 62.100 0.008 0.000 1.126 29 T CB 1.024 69.894 68.868 0.003 0.000 0.916 29 T HN 0.705 nan 8.240 nan 0.000 0.529 30 V N 0.587 120.513 119.914 0.021 0.000 3.126 30 V HA 0.667 4.786 4.120 -0.001 0.000 0.314 30 V C 1.229 177.343 176.094 0.033 0.000 1.138 30 V CA -0.553 61.773 62.300 0.044 0.000 1.034 30 V CB 1.332 33.191 31.823 0.059 0.000 1.075 30 V HN 0.838 nan 8.190 nan 0.000 0.442 31 T N -1.758 112.846 114.554 0.083 0.000 2.995 31 T HA 0.134 4.483 4.350 -0.001 0.000 0.269 31 T C 0.385 174.912 174.700 -0.288 0.000 1.091 31 T CA 1.434 63.530 62.100 -0.006 0.000 1.128 31 T CB -0.605 68.434 68.868 0.285 0.000 0.891 31 T HN 0.931 nan 8.240 nan 0.000 0.492 32 H N -0.377 118.733 119.070 0.067 0.000 3.128 32 H HA 0.697 5.253 4.556 -0.001 0.000 0.336 32 H C -0.321 175.028 175.328 0.035 0.000 1.026 32 H CA -0.290 55.789 56.048 0.051 0.000 1.376 32 H CB 1.625 31.419 29.762 0.052 0.000 1.882 32 H HN 0.395 nan 8.280 nan 0.000 0.479 33 A N 2.160 125.053 122.820 0.123 0.000 2.578 33 A HA 0.835 5.154 4.320 -0.001 0.000 0.255 33 A C -1.082 176.546 177.584 0.073 0.000 1.251 33 A CA -0.676 51.408 52.037 0.079 0.000 0.882 33 A CB 1.736 20.764 19.000 0.046 0.000 1.416 33 A HN 0.507 nan 8.150 nan 0.000 0.462 34 Q N 0.319 120.151 119.800 0.054 0.000 2.743 34 Q HA 0.238 4.578 4.340 -0.001 0.000 0.219 34 Q C -1.971 174.057 176.000 0.048 0.000 0.779 34 Q CA -0.216 55.617 55.803 0.050 0.000 1.089 34 Q CB 0.834 29.602 28.738 0.049 0.000 1.603 34 Q HN 0.775 nan 8.270 nan 0.000 0.511 35 D N 2.765 123.193 120.400 0.046 0.000 2.382 35 D HA 0.234 4.874 4.640 -0.001 0.000 0.240 35 D C 0.606 176.948 176.300 0.070 0.000 1.146 35 D CA 0.065 54.095 54.000 0.051 0.000 0.897 35 D CB 0.790 41.617 40.800 0.044 0.000 1.197 35 D HN 0.679 nan 8.370 nan 0.000 0.432 36 I N 0.117 120.747 120.570 0.100 0.000 3.621 36 I HA 0.320 4.490 4.170 -0.001 0.000 0.325 36 I C -1.164 175.087 176.117 0.223 0.000 1.554 36 I CA -0.539 60.855 61.300 0.157 0.000 1.053 36 I CB 0.483 38.612 38.000 0.215 0.000 1.302 36 I HN 0.006 nan 8.210 nan 0.000 0.518 37 L N 1.929 123.239 121.223 0.145 0.000 2.372 37 L HA 0.594 4.933 4.340 -0.001 0.000 0.273 37 L C -0.322 176.622 176.870 0.122 0.000 0.989 37 L CA -0.306 54.620 54.840 0.142 0.000 0.841 37 L CB 1.626 43.724 42.059 0.063 0.000 1.225 37 L HN 0.149 nan 8.230 nan 0.000 0.414 38 E N 3.442 123.739 120.200 0.161 0.000 2.338 38 E HA 0.261 4.611 4.350 -0.001 0.000 0.272 38 E C -0.159 176.529 176.600 0.148 0.000 1.029 38 E CA 0.550 57.038 56.400 0.146 0.000 0.872 38 E CB 0.830 30.637 29.700 0.177 0.000 1.015 38 E HN 0.551 nan 8.360 nan 0.000 0.417 39 K N 2.727 123.192 120.400 0.107 0.000 2.477 39 K HA 0.228 4.547 4.320 -0.001 0.000 0.208 39 K C -0.398 176.267 176.600 0.108 0.000 1.117 39 K CA -0.047 56.306 56.287 0.109 0.000 1.039 39 K CB 0.808 33.352 32.500 0.073 0.000 0.937 39 K HN 0.277 nan 8.250 nan 0.000 0.570 40 K N 0.772 121.221 120.400 0.082 0.000 2.375 40 K HA 0.337 4.657 4.320 -0.001 0.000 0.249 40 K C -0.915 175.721 176.600 0.061 0.000 0.942 40 K CA -0.820 55.478 56.287 0.018 0.000 0.806 40 K CB 1.789 34.271 32.500 -0.029 0.000 1.227 40 K HN 0.098 nan 8.250 nan 0.000 0.430 41 H N -1.540 117.522 119.070 -0.014 0.000 2.960 41 H HA 0.326 4.882 4.556 -0.001 0.000 0.338 41 H C -0.224 175.090 175.328 -0.023 0.000 1.261 41 H CA -1.069 54.962 56.048 -0.029 0.000 1.136 41 H CB 0.668 30.405 29.762 -0.040 0.000 1.875 41 H HN 0.538 nan 8.280 nan 0.000 0.550 42 N N -0.489 118.259 118.700 0.079 0.000 2.230 42 N HA 0.138 4.877 4.740 -0.001 0.000 0.202 42 N C 1.208 176.750 175.510 0.054 0.000 1.119 42 N CA 0.157 53.212 53.050 0.010 0.000 0.851 42 N CB 0.345 38.832 38.487 0.000 0.000 0.990 42 N HN 1.160 nan 8.380 nan 0.000 0.497 43 G N -0.175 108.756 108.800 0.217 0.000 2.180 43 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.263 43 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.263 43 G C -0.214 174.728 174.900 0.071 0.000 0.989 43 G CA 0.915 46.120 45.100 0.174 0.000 0.692 43 G HN 0.532 nan 8.290 nan 0.000 0.526 44 K N -0.830 119.597 120.400 0.047 0.000 2.267 44 K HA 0.727 5.046 4.320 -0.001 0.000 0.246 44 K C 0.288 176.910 176.600 0.037 0.000 0.954 44 K CA -0.992 55.303 56.287 0.013 0.000 0.824 44 K CB 1.750 34.227 32.500 -0.039 0.000 1.167 44 K HN 0.080 nan 8.250 nan 0.000 0.431 45 L N 2.126 123.392 121.223 0.071 0.000 2.331 45 L HA 0.301 4.641 4.340 -0.001 0.000 0.278 45 L C -0.532 176.455 176.870 0.195 0.000 1.106 45 L CA -0.466 54.477 54.840 0.171 0.000 0.824 45 L CB 0.618 42.815 42.059 0.228 0.000 1.142 45 L HN 0.687 nan 8.230 nan 0.000 0.443 46 c N 0.816 119.566 118.600 0.250 0.000 2.973 46 c HA 0.402 4.972 4.570 -0.001 0.000 0.329 46 c C -0.275 174.048 174.090 0.388 0.000 1.327 46 c CA -1.075 55.391 56.329 0.228 0.000 1.632 46 c CB 1.784 44.348 42.510 0.090 0.000 2.098 46 c HN 0.648 nan 8.230 nan 0.000 0.469 47 D N 0.894 121.490 120.400 0.326 0.000 2.382 47 D HA 0.313 4.952 4.640 -0.001 0.000 0.240 47 D C -0.450 175.973 176.300 0.205 0.000 1.146 47 D CA 0.009 54.166 54.000 0.261 0.000 0.897 47 D CB 0.438 41.349 40.800 0.185 0.000 1.197 47 D HN 0.246 nan 8.370 nan 0.000 0.432 48 L N 3.208 124.555 121.223 0.207 0.000 2.314 48 L HA 0.189 4.528 4.340 -0.001 0.000 0.275 48 L C -0.676 176.240 176.870 0.078 0.000 1.068 48 L CA -0.243 54.668 54.840 0.118 0.000 0.894 48 L CB -0.748 41.382 42.059 0.119 0.000 1.275 48 L HN 0.326 nan 8.230 nan 0.000 0.432 49 D N 4.236 124.670 120.400 0.056 0.000 2.848 49 D HA -0.173 4.466 4.640 -0.001 0.000 0.245 49 D C 1.049 177.370 176.300 0.034 0.000 1.122 49 D CA 1.196 55.217 54.000 0.035 0.000 0.769 49 D CB -0.796 40.016 40.800 0.020 0.000 1.025 49 D HN 1.040 nan 8.370 nan 0.000 0.423 50 G N -0.847 107.981 108.800 0.045 0.000 2.283 50 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.280 50 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.280 50 G C 0.240 175.158 174.900 0.029 0.000 1.029 50 G CA 0.416 45.539 45.100 0.039 0.000 0.840 50 G HN 0.753 nan 8.290 nan 0.000 0.505 51 V N 0.241 120.181 119.914 0.042 0.000 2.419 51 V HA 0.368 4.487 4.120 -0.001 0.000 0.287 51 V C 0.583 176.695 176.094 0.030 0.000 1.017 51 V CA -1.230 61.081 62.300 0.019 0.000 0.844 51 V CB 1.665 33.493 31.823 0.008 0.000 1.011 51 V HN 0.436 nan 8.190 nan 0.000 0.429 52 K N 6.639 127.027 120.400 -0.020 0.000 2.436 52 K HA 0.223 4.542 4.320 -0.001 0.000 0.275 52 K C -2.025 174.483 176.600 -0.153 0.000 0.999 52 K CA -0.980 55.241 56.287 -0.110 0.000 0.980 52 K CB 1.026 33.404 32.500 -0.204 0.000 0.919 52 K HN 0.380 nan 8.250 nan 0.000 0.484 53 P HA -0.018 nan 4.420 nan 0.000 0.288 53 P C -0.862 176.181 177.300 -0.429 0.000 1.291 53 P CA -0.315 62.426 63.100 -0.598 0.000 0.766 53 P CB 0.376 31.408 31.700 -1.112 0.000 1.242 54 L N 0.173 121.078 121.223 -0.530 0.000 2.384 54 L HA 0.412 4.752 4.340 -0.001 0.000 0.261 54 L C -0.507 176.068 176.870 -0.491 0.000 1.024 54 L CA -0.332 54.193 54.840 -0.524 0.000 0.899 54 L CB -0.519 41.028 42.059 -0.854 0.000 1.243 54 L HN 0.139 nan 8.230 nan 0.000 0.449 55 I N 5.916 126.286 120.570 -0.333 0.000 2.278 55 I HA 0.072 4.242 4.170 -0.001 0.000 0.296 55 I C 1.104 177.129 176.117 -0.153 0.000 1.121 55 I CA -0.108 61.059 61.300 -0.223 0.000 1.267 55 I CB 0.804 38.730 38.000 -0.124 0.000 1.447 55 I HN 0.642 nan 8.210 nan 0.000 0.509 56 L N 6.111 127.126 121.223 -0.347 0.000 2.633 56 L HA -0.051 4.289 4.340 -0.001 0.000 0.235 56 L C 1.546 178.335 176.870 -0.134 0.000 1.163 56 L CA 0.491 55.006 54.840 -0.543 0.000 0.859 56 L CB -0.716 40.938 42.059 -0.675 0.000 0.973 56 L HN 0.745 nan 8.230 nan 0.000 0.451 57 R N 0.110 120.601 120.500 -0.015 0.000 3.934 57 R HA -0.287 4.052 4.340 -0.001 0.000 0.384 57 R C 0.217 176.523 176.300 0.010 0.000 0.241 57 R CA 1.986 58.112 56.100 0.043 0.000 1.241 57 R CB -1.164 29.216 30.300 0.135 0.000 0.999 57 R HN 0.208 nan 8.270 nan 0.000 0.562 58 D N 0.164 120.593 120.400 0.047 0.000 2.427 58 D HA 0.257 4.897 4.640 -0.001 0.000 0.224 58 D C -0.491 175.824 176.300 0.025 0.000 1.157 58 D CA 0.070 54.087 54.000 0.029 0.000 0.828 58 D CB 0.184 41.009 40.800 0.041 0.000 0.974 58 D HN 0.213 nan 8.370 nan 0.000 0.498 59 c N 0.862 119.456 118.600 -0.010 0.000 2.364 59 c HA 0.659 5.228 4.570 -0.001 0.000 0.356 59 c C 0.914 174.962 174.090 -0.069 0.000 1.201 59 c CA -0.889 55.418 56.329 -0.036 0.000 2.227 59 c CB 1.002 43.442 42.510 -0.118 0.000 2.387 59 c HN 0.375 nan 8.230 nan 0.000 0.546 60 S N 1.104 116.790 115.700 -0.024 0.000 2.672 60 S HA 0.375 4.844 4.470 -0.001 0.000 0.276 60 S C 0.868 175.472 174.600 0.006 0.000 1.207 60 S CA -0.645 57.551 58.200 -0.006 0.000 1.002 60 S CB 0.814 64.042 63.200 0.046 0.000 0.998 60 S HN 0.499 nan 8.310 nan 0.000 0.542 61 V N 1.643 121.570 119.914 0.022 0.000 2.317 61 V HA -0.286 3.833 4.120 -0.001 0.000 0.251 61 V C 2.958 179.106 176.094 0.089 0.000 1.065 61 V CA 2.639 64.991 62.300 0.087 0.000 1.049 61 V CB -1.775 30.034 31.823 -0.024 0.000 0.651 61 V HN 1.030 nan 8.190 nan 0.000 0.450 62 A N 0.266 123.141 122.820 0.091 0.000 1.933 62 A HA -0.079 4.241 4.320 -0.001 0.000 0.218 62 A C 2.423 179.977 177.584 -0.050 0.000 1.175 62 A CA 1.861 53.895 52.037 -0.006 0.000 0.628 62 A CB -1.169 17.755 19.000 -0.127 0.000 0.814 62 A HN 0.562 nan 8.150 nan 0.000 0.444 63 G N -1.680 107.121 108.800 0.003 0.000 2.432 63 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.219 63 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.219 63 G C 1.356 176.306 174.900 0.082 0.000 1.135 63 G CA 1.167 46.293 45.100 0.042 0.000 0.767 63 G HN 0.743 nan 8.290 nan 0.000 0.550 64 W N 0.978 122.187 121.300 -0.152 0.000 2.481 64 W HA 0.233 4.893 4.660 -0.001 0.000 0.293 64 W C 2.063 178.516 176.519 -0.111 0.000 1.201 64 W CA 0.659 57.897 57.345 -0.178 0.000 1.328 64 W CB -0.351 28.892 29.460 -0.361 0.000 1.112 64 W HN 0.111 nan 8.180 nan 0.000 0.546 65 L N 0.256 121.180 121.223 -0.499 0.000 2.068 65 L HA -0.118 4.221 4.340 -0.001 0.000 0.204 65 L C 2.582 179.300 176.870 -0.254 0.000 1.076 65 L CA 0.948 55.384 54.840 -0.674 0.000 0.753 65 L CB -1.090 40.596 42.059 -0.621 0.000 0.910 65 L HN -0.061 nan 8.230 nan 0.000 0.439 66 L N 0.010 121.075 121.223 -0.262 0.000 2.131 66 L HA -0.066 4.273 4.340 -0.001 0.000 0.210 66 L C 1.064 177.821 176.870 -0.189 0.000 1.092 66 L CA 1.051 55.665 54.840 -0.377 0.000 0.759 66 L CB -0.690 40.822 42.059 -0.912 0.000 0.903 66 L HN 0.579 nan 8.230 nan 0.000 0.435 67 G N 0.713 109.478 108.800 -0.058 0.000 2.580 67 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.204 67 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.204 67 G C -0.214 174.772 174.900 0.144 0.000 1.107 67 G CA -0.499 44.635 45.100 0.056 0.000 0.881 67 G HN 0.277 nan 8.290 nan 0.000 0.497 68 N N 0.620 119.427 118.700 0.178 0.000 2.468 68 N HA 0.187 4.926 4.740 -0.001 0.000 0.265 68 N C -0.832 174.701 175.510 0.039 0.000 1.199 68 N CA -1.095 52.041 53.050 0.142 0.000 0.928 68 N CB 1.293 39.871 38.487 0.152 0.000 1.059 68 N HN 0.058 nan 8.380 nan 0.000 0.467 69 P HA -0.087 nan 4.420 nan 0.000 0.226 69 P C 1.255 178.566 177.300 0.018 0.000 1.146 69 P CA 1.101 64.113 63.100 -0.147 0.000 0.773 69 P CB 0.226 31.809 31.700 -0.195 0.000 0.772 70 M N -2.439 117.205 119.600 0.074 0.000 2.394 70 M HA -0.001 4.479 4.480 -0.001 0.000 0.266 70 M C 0.978 177.367 176.300 0.148 0.000 1.098 70 M CA 0.946 56.318 55.300 0.119 0.000 1.149 70 M CB -0.997 31.662 32.600 0.098 0.000 1.369 70 M HN -0.069 nan 8.290 nan 0.000 0.450 71 c N 2.135 120.841 118.600 0.177 0.000 2.329 71 c HA 0.084 4.654 4.570 -0.001 0.000 0.399 71 c C 1.456 175.723 174.090 0.296 0.000 1.323 71 c CA -0.523 55.999 56.329 0.322 0.000 1.721 71 c CB -2.031 40.672 42.510 0.322 0.000 2.124 71 c HN 0.409 nan 8.230 nan 0.000 0.585 72 D N 2.043 122.531 120.400 0.148 0.000 2.120 72 D HA -0.106 4.533 4.640 -0.001 0.000 0.202 72 D C 1.995 178.316 176.300 0.034 0.000 0.972 72 D CA 1.197 55.245 54.000 0.080 0.000 0.837 72 D CB -0.199 40.631 40.800 0.050 0.000 0.989 72 D HN 0.694 nan 8.370 nan 0.000 0.469 73 E N -0.155 119.989 120.200 -0.092 0.000 2.501 73 E HA -0.156 4.194 4.350 -0.001 0.000 0.203 73 E C 0.775 177.114 176.600 -0.435 0.000 1.072 73 E CA 0.829 57.064 56.400 -0.274 0.000 0.885 73 E CB -0.816 28.657 29.700 -0.378 0.000 0.813 73 E HN 0.339 nan 8.360 nan 0.000 0.556 74 F N 0.536 120.518 119.950 0.053 0.000 2.653 74 F HA 0.314 4.841 4.527 -0.001 0.000 0.304 74 F C 1.579 177.503 175.800 0.208 0.000 1.092 74 F CA -0.637 57.420 58.000 0.094 0.000 1.279 74 F CB -0.067 38.985 39.000 0.088 0.000 1.044 74 F HN 0.019 nan 8.300 nan 0.000 0.564 75 I N -1.539 119.179 120.570 0.246 0.000 2.315 75 I HA -0.205 3.964 4.170 -0.001 0.000 0.251 75 I C -0.000 176.217 176.117 0.167 0.000 1.125 75 I CA 1.561 62.964 61.300 0.172 0.000 1.392 75 I CB -0.235 37.800 38.000 0.058 0.000 1.065 75 I HN 0.060 nan 8.210 nan 0.000 0.424 76 N N 1.234 120.051 118.700 0.195 0.000 2.599 76 N HA 0.340 5.080 4.740 -0.001 0.000 0.283 76 N C -1.138 174.531 175.510 0.265 0.000 1.160 76 N CA -0.283 52.899 53.050 0.220 0.000 0.869 76 N CB 2.887 41.444 38.487 0.116 0.000 1.448 76 N HN 0.164 nan 8.380 nan 0.000 0.535 77 V N 1.071 121.215 119.914 0.385 0.000 2.713 77 V HA 0.784 4.903 4.120 -0.001 0.000 0.307 77 V C -2.073 174.263 176.094 0.404 0.000 1.052 77 V CA -1.616 60.891 62.300 0.346 0.000 0.967 77 V CB 1.466 33.486 31.823 0.328 0.000 1.019 77 V HN 0.359 nan 8.190 nan 0.000 0.459 78 P HA 0.247 nan 4.420 nan 0.000 0.274 78 P C -0.435 176.936 177.300 0.118 0.000 1.256 78 P CA -0.331 62.846 63.100 0.128 0.000 0.795 78 P CB 0.373 32.090 31.700 0.028 0.000 1.038 79 E N 0.501 120.489 120.200 -0.353 0.000 2.437 79 E HA 0.189 4.538 4.350 -0.001 0.000 0.263 79 E C -0.841 175.726 176.600 -0.055 0.000 1.030 79 E CA -0.392 55.771 56.400 -0.394 0.000 0.934 79 E CB 0.012 29.357 29.700 -0.591 0.000 0.943 79 E HN 0.502 nan 8.360 nan 0.000 0.444 80 W N 1.485 122.703 121.300 -0.136 0.000 2.936 80 W HA 0.521 5.180 4.660 -0.001 0.000 0.338 80 W C 0.751 177.203 176.519 -0.111 0.000 1.121 80 W CA -0.829 56.423 57.345 -0.155 0.000 1.209 80 W CB 1.122 30.460 29.460 -0.203 0.000 1.420 80 W HN 0.468 nan 8.180 nan 0.000 0.516 81 S N 1.506 117.273 115.700 0.112 0.000 2.335 81 S HA 0.003 4.473 4.470 -0.001 0.000 0.216 81 S C 0.011 174.826 174.600 0.359 0.000 1.032 81 S CA 1.657 59.956 58.200 0.165 0.000 1.000 81 S CB -0.526 62.815 63.200 0.236 0.000 0.928 81 S HN 0.685 nan 8.310 nan 0.000 0.434 82 Y N -1.510 118.919 120.300 0.214 0.000 2.655 82 Y HA 0.753 5.303 4.550 -0.001 0.000 0.336 82 Y C -1.005 174.903 175.900 0.014 0.000 1.154 82 Y CA -1.692 56.503 58.100 0.159 0.000 1.055 82 Y CB 0.877 39.360 38.460 0.038 0.000 1.295 82 Y HN -0.006 nan 8.280 nan 0.000 0.465 83 I N 1.995 122.528 120.570 -0.063 0.000 2.493 83 I HA 0.512 4.682 4.170 -0.001 0.000 0.298 83 I C -1.007 175.000 176.117 -0.184 0.000 0.998 83 I CA -1.368 59.725 61.300 -0.344 0.000 1.137 83 I CB 2.068 39.791 38.000 -0.461 0.000 1.310 83 I HN 0.471 nan 8.210 nan 0.000 0.445 84 V N 5.277 125.036 119.914 -0.258 0.000 2.266 84 V HA 0.212 4.332 4.120 -0.001 0.000 0.266 84 V C 0.158 176.156 176.094 -0.159 0.000 1.036 84 V CA -0.533 61.686 62.300 -0.135 0.000 0.828 84 V CB 0.733 32.498 31.823 -0.098 0.000 1.081 84 V HN 0.721 nan 8.190 nan 0.000 0.449 85 E N 2.336 122.450 120.200 -0.143 0.000 2.390 85 E HA 0.281 4.631 4.350 -0.001 0.000 0.261 85 E C 0.116 176.670 176.600 -0.077 0.000 1.076 85 E CA -0.359 55.965 56.400 -0.127 0.000 0.905 85 E CB 1.126 30.759 29.700 -0.111 0.000 0.984 85 E HN 0.453 nan 8.360 nan 0.000 0.427 86 K N 0.934 121.297 120.400 -0.061 0.000 2.273 86 K HA 0.230 4.550 4.320 -0.001 0.000 0.240 86 K C 0.610 177.196 176.600 -0.023 0.000 1.056 86 K CA 0.720 56.986 56.287 -0.034 0.000 0.910 86 K CB 0.542 33.029 32.500 -0.023 0.000 1.196 86 K HN 0.527 nan 8.250 nan 0.000 0.509 87 A N 0.784 123.596 122.820 -0.012 0.000 1.832 87 A HA -0.096 4.223 4.320 -0.001 0.000 0.214 87 A C -0.065 177.520 177.584 0.002 0.000 1.200 87 A CA 1.818 53.852 52.037 -0.004 0.000 0.610 87 A CB -0.613 18.387 19.000 0.000 0.000 0.842 87 A HN 0.796 nan 8.150 nan 0.000 0.444 88 N N 0.539 119.242 118.700 0.005 0.000 2.790 88 N HA 0.332 5.072 4.740 -0.001 0.000 0.256 88 N C -3.059 172.457 175.510 0.010 0.000 1.409 88 N CA -1.172 51.885 53.050 0.011 0.000 0.799 88 N CB 1.087 39.582 38.487 0.013 0.000 1.170 88 N HN 0.248 nan 8.380 nan 0.000 0.507 89 P HA -0.057 nan 4.420 nan 0.000 0.263 89 P C 1.438 178.747 177.300 0.014 0.000 1.195 89 P CA -0.195 62.908 63.100 0.005 0.000 0.762 89 P CB 1.161 32.857 31.700 -0.006 0.000 0.799 90 V N 1.541 121.466 119.914 0.018 0.000 2.490 90 V HA -0.187 3.932 4.120 -0.001 0.000 0.250 90 V C 0.690 176.802 176.094 0.028 0.000 1.061 90 V CA 1.323 63.637 62.300 0.023 0.000 1.064 90 V CB -1.493 30.344 31.823 0.024 0.000 0.670 90 V HN 0.416 nan 8.190 nan 0.000 0.461 91 N N 1.430 120.151 118.700 0.034 0.000 3.083 91 N HA 0.328 5.068 4.740 -0.001 0.000 0.260 91 N C -0.310 175.227 175.510 0.045 0.000 1.163 91 N CA -0.206 52.871 53.050 0.045 0.000 1.060 91 N CB 0.754 39.278 38.487 0.061 0.000 1.345 91 N HN 0.566 nan 8.380 nan 0.000 0.515 92 D N 0.566 120.990 120.400 0.040 0.000 2.311 92 D HA 0.255 4.895 4.640 -0.001 0.000 0.278 92 D C -0.072 176.271 176.300 0.073 0.000 1.189 92 D CA -0.356 53.662 54.000 0.030 0.000 1.117 92 D CB 0.554 41.357 40.800 0.005 0.000 1.168 92 D HN 0.112 nan 8.370 nan 0.000 0.509 93 L N 2.086 123.353 121.223 0.072 0.000 2.536 93 L HA 0.129 4.468 4.340 -0.001 0.000 0.282 93 L C 1.652 178.644 176.870 0.203 0.000 1.147 93 L CA -0.671 54.289 54.840 0.199 0.000 0.936 93 L CB -0.087 42.066 42.059 0.158 0.000 1.279 93 L HN 0.533 nan 8.230 nan 0.000 0.461 94 c N 1.501 120.193 118.600 0.152 0.000 2.413 94 c HA -0.199 4.371 4.570 -0.001 0.000 0.276 94 c C 1.336 175.464 174.090 0.064 0.000 1.236 94 c CA -0.091 56.259 56.329 0.035 0.000 1.735 94 c CB -0.965 41.497 42.510 -0.081 0.000 2.031 94 c HN 0.629 nan 8.230 nan 0.000 0.474 95 Y N 4.959 125.267 120.300 0.012 0.000 2.436 95 Y HA 0.395 4.944 4.550 -0.001 0.000 0.336 95 Y C -1.882 174.128 175.900 0.183 0.000 1.049 95 Y CA -2.461 55.709 58.100 0.116 0.000 1.294 95 Y CB 0.632 39.200 38.460 0.181 0.000 1.179 95 Y HN 0.275 nan 8.280 nan 0.000 0.520 96 P HA 0.366 nan 4.420 nan 0.000 0.274 96 P C -0.226 177.249 177.300 0.291 0.000 1.237 96 P CA 0.292 63.525 63.100 0.222 0.000 0.793 96 P CB 2.108 33.860 31.700 0.086 0.000 0.977 97 G N 0.501 109.417 108.800 0.193 0.000 2.528 97 G HA2 0.282 4.242 3.960 -0.001 0.000 0.078 97 G HA3 0.282 4.242 3.960 -0.001 0.000 0.078 97 G C -1.603 173.351 174.900 0.091 0.000 1.008 97 G CA 0.129 45.316 45.100 0.145 0.000 1.309 97 G HN 0.660 nan 8.290 nan 0.000 0.564 98 D N -1.507 118.937 120.400 0.074 0.000 2.683 98 D HA 0.520 5.159 4.640 -0.001 0.000 0.246 98 D C -2.024 174.282 176.300 0.009 0.000 1.238 98 D CA -0.506 53.510 54.000 0.027 0.000 0.759 98 D CB 1.645 42.451 40.800 0.011 0.000 1.349 98 D HN 0.258 nan 8.370 nan 0.000 0.426 99 F N 2.558 122.402 119.950 -0.177 0.000 2.311 99 F HA 0.367 4.893 4.527 -0.001 0.000 0.371 99 F C 0.401 176.128 175.800 -0.121 0.000 1.083 99 F CA -0.952 56.931 58.000 -0.195 0.000 1.113 99 F CB 0.494 39.257 39.000 -0.395 0.000 1.349 99 F HN 0.300 nan 8.300 nan 0.000 0.470 100 N N 3.791 122.468 118.700 -0.038 0.000 2.294 100 N HA -0.076 4.663 4.740 -0.001 0.000 0.263 100 N C -0.301 175.374 175.510 0.275 0.000 1.281 100 N CA 0.902 53.901 53.050 -0.085 0.000 0.846 100 N CB 0.228 38.283 38.487 -0.721 0.000 1.061 100 N HN 0.653 nan 8.380 nan 0.000 0.478 101 D N 1.475 122.026 120.400 0.251 0.000 2.723 101 D HA -0.257 4.383 4.640 -0.001 0.000 0.236 101 D C -0.051 176.546 176.300 0.495 0.000 1.138 101 D CA 0.435 54.636 54.000 0.335 0.000 0.676 101 D CB -1.369 39.579 40.800 0.246 0.000 1.069 101 D HN 0.574 nan 8.370 nan 0.000 0.430 102 Y N 0.632 121.033 120.300 0.168 0.000 2.181 102 Y HA -0.177 4.373 4.550 -0.001 0.000 0.288 102 Y C 1.918 177.755 175.900 -0.105 0.000 1.146 102 Y CA 2.216 60.256 58.100 -0.099 0.000 1.164 102 Y CB 0.039 38.420 38.460 -0.132 0.000 0.982 102 Y HN 0.107 nan 8.280 nan 0.000 0.515 103 E N -0.273 119.904 120.200 -0.039 0.000 2.112 103 E HA -0.120 4.230 4.350 -0.001 0.000 0.190 103 E C 2.064 178.637 176.600 -0.046 0.000 0.979 103 E CA 1.060 57.374 56.400 -0.143 0.000 0.814 103 E CB -0.251 29.427 29.700 -0.036 0.000 0.762 103 E HN 0.304 nan 8.360 nan 0.000 0.460 104 E N 0.296 120.552 120.200 0.093 0.000 2.219 104 E HA -0.185 4.164 4.350 -0.001 0.000 0.198 104 E C 1.907 178.626 176.600 0.198 0.000 0.998 104 E CA 0.599 57.115 56.400 0.193 0.000 0.818 104 E CB -0.098 29.785 29.700 0.305 0.000 0.741 104 E HN 0.179 nan 8.360 nan 0.000 0.477 105 L N 1.229 122.455 121.223 0.004 0.000 2.049 105 L HA -0.084 4.256 4.340 -0.001 0.000 0.203 105 L C 1.969 178.623 176.870 -0.360 0.000 1.074 105 L CA 1.760 56.311 54.840 -0.482 0.000 0.749 105 L CB -0.350 41.100 42.059 -1.015 0.000 0.907 105 L HN -0.128 nan 8.230 nan 0.000 0.439 106 K N -1.211 118.949 120.400 -0.399 0.000 2.074 106 K HA -0.296 4.024 4.320 -0.001 0.000 0.209 106 K C 2.175 178.674 176.600 -0.167 0.000 1.048 106 K CA 1.896 57.981 56.287 -0.336 0.000 0.926 106 K CB -0.527 31.703 32.500 -0.449 0.000 0.713 106 K HN 0.504 nan 8.250 nan 0.000 0.444 107 H N 0.700 119.676 119.070 -0.157 0.000 2.353 107 H HA -0.106 4.450 4.556 -0.001 0.000 0.300 107 H C 1.867 177.167 175.328 -0.047 0.000 1.090 107 H CA 1.379 57.381 56.048 -0.076 0.000 1.327 107 H CB -0.058 29.683 29.762 -0.036 0.000 1.383 107 H HN 0.070 nan 8.280 nan 0.000 0.508 108 L N -0.065 121.164 121.223 0.009 0.000 2.191 108 L HA -0.047 4.292 4.340 -0.001 0.000 0.212 108 L C 1.881 178.699 176.870 -0.086 0.000 1.103 108 L CA 1.201 56.033 54.840 -0.013 0.000 0.769 108 L CB -0.740 41.345 42.059 0.044 0.000 0.908 108 L HN 0.416 nan 8.230 nan 0.000 0.438 109 L N -1.427 119.729 121.223 -0.110 0.000 2.478 109 L HA -0.011 4.328 4.340 -0.001 0.000 0.223 109 L C 2.481 179.325 176.870 -0.043 0.000 1.140 109 L CA 1.241 56.050 54.840 -0.051 0.000 0.842 109 L CB -0.455 41.579 42.059 -0.042 0.000 0.953 109 L HN 0.329 nan 8.230 nan 0.000 0.452 110 S N -0.663 114.952 115.700 -0.141 0.000 2.402 110 S HA -0.100 4.370 4.470 -0.001 0.000 0.229 110 S C 1.932 176.468 174.600 -0.106 0.000 1.021 110 S CA 0.890 59.004 58.200 -0.144 0.000 0.974 110 S CB -0.142 62.873 63.200 -0.307 0.000 0.800 110 S HN 0.412 nan 8.310 nan 0.000 0.484 111 R N 0.500 120.923 120.500 -0.128 0.000 2.300 111 R HA 0.328 4.668 4.340 -0.001 0.000 0.199 111 R C 0.156 176.398 176.300 -0.098 0.000 0.920 111 R CA 0.095 56.138 56.100 -0.095 0.000 1.046 111 R CB -0.438 29.816 30.300 -0.077 0.000 0.984 111 R HN 0.445 nan 8.270 nan 0.000 0.493 112 I N 1.747 122.257 120.570 -0.101 0.000 2.336 112 I HA 0.142 4.311 4.170 -0.001 0.000 0.292 112 I C 0.691 176.599 176.117 -0.349 0.000 0.991 112 I CA -0.316 60.860 61.300 -0.206 0.000 1.227 112 I CB 1.314 39.144 38.000 -0.284 0.000 1.366 112 I HN -0.154 nan 8.210 nan 0.000 0.466 113 N N 3.176 121.524 118.700 -0.588 0.000 2.322 113 N HA 0.067 4.807 4.740 -0.001 0.000 0.181 113 N C -0.169 174.390 175.510 -1.585 0.000 1.088 113 N CA 0.526 52.938 53.050 -1.064 0.000 0.885 113 N CB 0.433 38.567 38.487 -0.589 0.000 1.013 113 N HN 0.598 nan 8.380 nan 0.000 0.472 114 H N -0.878 117.504 119.070 -1.146 0.000 3.087 114 H HA 0.169 4.725 4.556 -0.001 0.000 0.348 114 H C -1.136 174.017 175.328 -0.291 0.000 1.092 114 H CA -0.518 55.064 56.048 -0.776 0.000 1.285 114 H CB 0.940 30.474 29.762 -0.380 0.000 1.875 114 H HN -0.259 nan 8.280 nan 0.000 0.512 115 F N 1.737 121.721 119.950 0.057 0.000 2.380 115 F HA 0.313 4.839 4.527 -0.001 0.000 0.319 115 F C 0.379 176.023 175.800 -0.261 0.000 1.113 115 F CA -0.389 57.628 58.000 0.029 0.000 1.056 115 F CB 1.257 40.409 39.000 0.254 0.000 1.289 115 F HN 0.523 nan 8.300 nan 0.000 0.515 116 E N 1.588 121.925 120.200 0.228 0.000 2.343 116 E HA 0.164 4.513 4.350 -0.001 0.000 0.260 116 E C -1.304 175.371 176.600 0.125 0.000 0.908 116 E CA -0.755 55.706 56.400 0.101 0.000 0.814 116 E CB 1.093 30.801 29.700 0.014 0.000 1.302 116 E HN 0.518 nan 8.360 nan 0.000 0.408 117 K N 6.244 126.689 120.400 0.075 0.000 2.402 117 K HA 0.183 4.502 4.320 -0.001 0.000 0.285 117 K C -0.017 176.520 176.600 -0.106 0.000 1.054 117 K CA -0.089 56.101 56.287 -0.162 0.000 1.001 117 K CB 0.176 32.509 32.500 -0.278 0.000 0.946 117 K HN 0.498 nan 8.250 nan 0.000 0.473 118 I N 0.172 120.703 120.570 -0.066 0.000 2.797 118 I HA 0.346 4.515 4.170 -0.001 0.000 0.307 118 I C -0.732 175.445 176.117 0.100 0.000 1.033 118 I CA -1.155 60.163 61.300 0.031 0.000 1.071 118 I CB 1.890 39.917 38.000 0.046 0.000 1.255 118 I HN 0.562 nan 8.210 nan 0.000 0.445 119 Q N 3.510 123.391 119.800 0.136 0.000 2.314 119 Q HA 0.358 4.698 4.340 -0.001 0.000 0.257 119 Q C 0.237 176.168 176.000 -0.116 0.000 0.975 119 Q CA -0.334 55.496 55.803 0.046 0.000 0.933 119 Q CB 1.285 30.064 28.738 0.068 0.000 1.195 119 Q HN 0.861 nan 8.270 nan 0.000 0.426 120 I N 1.517 121.924 120.570 -0.273 0.000 3.339 120 I HA 0.261 4.431 4.170 -0.001 0.000 0.285 120 I C 0.348 176.296 176.117 -0.282 0.000 1.201 120 I CA 0.173 61.195 61.300 -0.463 0.000 1.434 120 I CB 0.517 38.017 38.000 -0.833 0.000 1.152 120 I HN 0.355 nan 8.210 nan 0.000 0.443 121 I N 3.048 123.457 120.570 -0.269 0.000 2.503 121 I HA 0.405 4.575 4.170 -0.001 0.000 0.282 121 I C -2.706 173.255 176.117 -0.259 0.000 1.059 121 I CA -1.886 59.262 61.300 -0.254 0.000 1.081 121 I CB 1.924 39.779 38.000 -0.241 0.000 1.210 121 I HN -0.212 nan 8.210 nan 0.000 0.450 122 P HA 0.106 nan 4.420 nan 0.000 0.271 122 P C 0.500 177.719 177.300 -0.135 0.000 1.216 122 P CA -0.323 62.665 63.100 -0.186 0.000 0.771 122 P CB 1.023 32.641 31.700 -0.136 0.000 0.864 123 K N 2.109 122.483 120.400 -0.044 0.000 2.097 123 K HA -0.141 4.178 4.320 -0.001 0.000 0.206 123 K C 1.764 178.445 176.600 0.136 0.000 1.049 123 K CA 1.989 58.349 56.287 0.121 0.000 0.933 123 K CB -0.248 32.287 32.500 0.058 0.000 0.717 123 K HN 0.550 nan 8.250 nan 0.000 0.442 124 S N 0.292 116.012 115.700 0.033 0.000 2.399 124 S HA -0.134 4.336 4.470 -0.001 0.000 0.231 124 S C 1.804 176.408 174.600 0.006 0.000 1.022 124 S CA 1.496 59.711 58.200 0.025 0.000 0.983 124 S CB -0.423 62.777 63.200 0.000 0.000 0.803 124 S HN 0.355 nan 8.310 nan 0.000 0.480 125 S N -0.819 114.830 115.700 -0.085 0.000 2.701 125 S HA 0.130 4.599 4.470 -0.001 0.000 0.220 125 S C 0.035 174.510 174.600 -0.210 0.000 0.954 125 S CA -0.688 57.413 58.200 -0.165 0.000 0.936 125 S CB -1.052 61.992 63.200 -0.260 0.000 0.777 125 S HN 0.683 nan 8.310 nan 0.000 0.518 126 W N 3.341 124.618 121.300 -0.038 0.000 1.694 126 W HA 0.405 5.065 4.660 -0.001 0.000 0.425 126 W C 0.932 177.467 176.519 0.027 0.000 0.615 126 W CA 0.077 57.407 57.345 -0.024 0.000 2.237 126 W CB -0.889 28.531 29.460 -0.066 0.000 1.478 126 W HN 0.363 nan 8.180 nan 0.000 0.427 127 S N -0.225 115.584 115.700 0.182 0.000 4.110 127 S HA -0.319 4.150 4.470 -0.001 0.000 0.573 127 S C 0.810 175.484 174.600 0.123 0.000 1.936 127 S CA 1.626 59.921 58.200 0.158 0.000 4.227 127 S CB -1.159 62.187 63.200 0.244 0.000 0.327 127 S HN 0.306 nan 8.310 nan 0.000 0.532 128 S N 1.945 117.692 115.700 0.078 0.000 2.525 128 S HA 0.524 4.993 4.470 -0.001 0.000 0.242 128 S C -0.476 173.843 174.600 -0.468 0.000 1.164 128 S CA -0.352 57.752 58.200 -0.160 0.000 1.154 128 S CB 0.030 63.106 63.200 -0.207 0.000 0.875 128 S HN 0.549 nan 8.310 nan 0.000 0.482 129 H N 0.593 119.635 119.070 -0.047 0.000 2.960 129 H HA 0.544 5.100 4.556 -0.001 0.000 0.303 129 H C -0.536 174.709 175.328 -0.138 0.000 1.412 129 H CA -0.902 55.041 56.048 -0.176 0.000 1.227 129 H CB 0.746 30.303 29.762 -0.341 0.000 1.912 129 H HN 0.106 nan 8.280 nan 0.000 0.583 130 E N 0.619 120.781 120.200 -0.063 0.000 2.331 130 E HA 0.424 4.774 4.350 -0.001 0.000 0.243 130 E C -0.417 176.075 176.600 -0.181 0.000 0.925 130 E CA -0.595 55.743 56.400 -0.104 0.000 0.760 130 E CB 0.993 30.619 29.700 -0.122 0.000 1.254 130 E HN 0.766 nan 8.360 nan 0.000 0.419 131 A N 2.844 125.573 122.820 -0.150 0.000 2.119 131 A HA -0.019 4.301 4.320 -0.001 0.000 0.216 131 A C 1.905 179.408 177.584 -0.134 0.000 1.152 131 A CA 0.709 52.624 52.037 -0.203 0.000 0.708 131 A CB 0.168 19.097 19.000 -0.119 0.000 0.805 131 A HN 0.496 nan 8.150 nan 0.000 0.460 132 S N -0.926 114.718 115.700 -0.095 0.000 2.428 132 S HA 0.014 4.483 4.470 -0.001 0.000 0.230 132 S C 1.082 175.622 174.600 -0.099 0.000 1.014 132 S CA 0.823 58.984 58.200 -0.065 0.000 0.957 132 S CB -0.084 63.091 63.200 -0.043 0.000 0.784 132 S HN 0.388 nan 8.310 nan 0.000 0.499 133 L N 1.267 122.387 121.223 -0.172 0.000 2.965 133 L HA 0.403 4.743 4.340 -0.001 0.000 0.254 133 L C 0.981 177.632 176.870 -0.365 0.000 1.220 133 L CA -0.034 54.676 54.840 -0.216 0.000 1.023 133 L CB -0.029 41.903 42.059 -0.211 0.000 1.355 133 L HN 0.167 nan 8.230 nan 0.000 0.545 134 G N 0.337 108.912 108.800 -0.376 0.000 3.458 134 G HA2 0.399 4.359 3.960 -0.001 0.000 0.256 134 G HA3 0.399 4.359 3.960 -0.001 0.000 0.256 134 G C -0.185 174.535 174.900 -0.299 0.000 0.938 134 G CA 0.335 45.091 45.100 -0.574 0.000 1.890 134 G HN 0.134 nan 8.290 nan 0.000 0.639 135 V N -1.431 118.365 119.914 -0.196 0.000 3.019 135 V HA 0.954 5.074 4.120 -0.001 0.000 0.317 135 V C -0.476 175.716 176.094 0.164 0.000 1.094 135 V CA -0.962 61.385 62.300 0.079 0.000 1.000 135 V CB 2.211 34.084 31.823 0.083 0.000 1.060 135 V HN 0.276 nan 8.190 nan 0.000 0.443 136 S N 0.502 116.389 115.700 0.312 0.000 2.533 136 S HA 0.415 4.884 4.470 -0.001 0.000 0.271 136 S C 0.737 175.468 174.600 0.219 0.000 1.143 136 S CA 0.070 58.467 58.200 0.328 0.000 0.891 136 S CB 1.802 65.373 63.200 0.618 0.000 1.105 136 S HN 1.988 nan 8.310 nan 0.000 0.468 137 S N 3.206 118.991 115.700 0.140 0.000 2.469 137 S HA -0.035 4.435 4.470 -0.001 0.000 0.238 137 S C 1.870 176.509 174.600 0.064 0.000 0.998 137 S CA 0.955 59.207 58.200 0.086 0.000 0.957 137 S CB -0.534 62.699 63.200 0.055 0.000 0.764 137 S HN 1.033 nan 8.310 nan 0.000 0.514 138 A N 0.122 122.981 122.820 0.064 0.000 2.019 138 A HA 0.077 4.396 4.320 -0.001 0.000 0.219 138 A C 1.287 178.881 177.584 0.016 0.000 1.164 138 A CA 0.945 52.979 52.037 -0.005 0.000 0.644 138 A CB -0.816 18.103 19.000 -0.135 0.000 0.805 138 A HN 0.677 nan 8.150 nan 0.000 0.449 139 c N 1.313 119.949 118.600 0.061 0.000 2.787 139 c HA 0.414 4.984 4.570 -0.001 0.000 0.265 139 c C -2.671 171.453 174.090 0.056 0.000 1.190 139 c CA -1.667 54.664 56.329 0.002 0.000 1.616 139 c CB 0.314 42.757 42.510 -0.112 0.000 1.732 139 c HN 0.380 nan 8.230 nan 0.000 0.433 140 P HA 0.176 nan 4.420 nan 0.000 0.286 140 P C -1.254 176.143 177.300 0.162 0.000 1.269 140 P CA 0.006 63.163 63.100 0.096 0.000 0.787 140 P CB 1.027 32.761 31.700 0.057 0.000 0.920 141 Y N 3.415 123.727 120.300 0.021 0.000 2.349 141 Y HA 0.205 4.754 4.550 -0.001 0.000 0.324 141 Y C 0.179 176.092 175.900 0.022 0.000 1.005 141 Y CA -0.332 57.782 58.100 0.022 0.000 1.240 141 Y CB 0.897 39.375 38.460 0.030 0.000 1.117 141 Y HN 0.507 nan 8.280 nan 0.000 0.463 142 Q N 4.784 124.368 119.800 -0.360 0.000 2.453 142 Q HA -0.244 4.096 4.340 -0.001 0.000 0.330 142 Q C 1.148 177.057 176.000 -0.152 0.000 1.417 142 Q CA 1.161 56.766 55.803 -0.331 0.000 0.902 142 Q CB -1.467 26.945 28.738 -0.543 0.000 1.154 142 Q HN 1.378 nan 8.270 nan 0.000 0.395 143 G N -0.688 108.068 108.800 -0.073 0.000 2.377 143 G HA2 -0.385 3.574 3.960 -0.001 0.000 0.250 143 G HA3 -0.385 3.574 3.960 -0.001 0.000 0.250 143 G C 0.329 175.226 174.900 -0.005 0.000 1.039 143 G CA 0.892 45.973 45.100 -0.033 0.000 0.625 143 G HN 0.362 nan 8.290 nan 0.000 0.526 144 K N 0.716 121.117 120.400 0.003 0.000 2.098 144 K HA 0.581 4.901 4.320 -0.001 0.000 0.244 144 K C 0.144 176.786 176.600 0.071 0.000 1.014 144 K CA -0.254 56.055 56.287 0.036 0.000 0.917 144 K CB 0.902 33.430 32.500 0.045 0.000 1.072 144 K HN 0.131 nan 8.250 nan 0.000 0.477 145 S N 0.585 116.330 115.700 0.075 0.000 2.523 145 S HA 0.202 4.671 4.470 -0.001 0.000 0.275 145 S C -0.222 174.461 174.600 0.138 0.000 1.281 145 S CA -0.324 57.937 58.200 0.101 0.000 1.050 145 S CB 0.939 64.189 63.200 0.084 0.000 0.937 145 S HN 0.538 nan 8.310 nan 0.000 0.492 146 S N 1.793 117.598 115.700 0.174 0.000 2.705 146 S HA 0.845 5.314 4.470 -0.001 0.000 0.280 146 S C -1.835 172.916 174.600 0.252 0.000 1.174 146 S CA -0.591 57.730 58.200 0.202 0.000 0.823 146 S CB 0.960 64.289 63.200 0.215 0.000 1.162 146 S HN 0.496 nan 8.310 nan 0.000 0.487 147 F N 0.549 120.509 119.950 0.017 0.000 2.664 147 F HA 0.679 5.206 4.527 -0.001 0.000 0.317 147 F C -0.978 174.787 175.800 -0.058 0.000 1.108 147 F CA -1.572 56.411 58.000 -0.029 0.000 0.957 147 F CB 0.822 39.901 39.000 0.132 0.000 1.365 147 F HN 0.702 nan 8.300 nan 0.000 0.475 148 F N 2.257 121.661 119.950 -0.909 0.000 2.669 148 F HA 0.019 4.545 4.527 -0.001 0.000 0.344 148 F C 1.430 177.149 175.800 -0.136 0.000 1.161 148 F CA 0.684 58.343 58.000 -0.568 0.000 1.377 148 F CB 0.316 38.840 39.000 -0.793 0.000 1.047 148 F HN 0.418 nan 8.300 nan 0.000 0.627 149 R N 0.163 120.748 120.500 0.142 0.000 2.316 149 R HA 0.111 4.450 4.340 -0.001 0.000 0.201 149 R C 0.805 177.229 176.300 0.206 0.000 0.888 149 R CA 0.100 56.285 56.100 0.143 0.000 1.041 149 R CB 0.123 30.465 30.300 0.070 0.000 1.115 149 R HN 0.446 nan 8.270 nan 0.000 0.559 150 N N 0.284 119.086 118.700 0.170 0.000 2.270 150 N HA 0.036 4.776 4.740 -0.001 0.000 0.198 150 N C 0.024 175.590 175.510 0.095 0.000 1.117 150 N CA 0.300 53.474 53.050 0.206 0.000 0.845 150 N CB 1.007 39.553 38.487 0.100 0.000 0.980 150 N HN 0.025 nan 8.380 nan 0.000 0.486 151 V N -3.425 116.566 119.914 0.129 0.000 3.145 151 V HA 0.750 4.869 4.120 -0.001 0.000 0.311 151 V C -0.204 176.010 176.094 0.199 0.000 1.238 151 V CA -1.004 61.380 62.300 0.139 0.000 1.066 151 V CB 2.041 33.987 31.823 0.206 0.000 1.144 151 V HN -0.276 nan 8.190 nan 0.000 0.465 152 V N 0.216 120.207 119.914 0.128 0.000 2.851 152 V HA 0.569 4.688 4.120 -0.001 0.000 0.307 152 V C -2.113 173.969 176.094 -0.019 0.000 1.129 152 V CA -0.283 62.070 62.300 0.088 0.000 0.932 152 V CB 2.133 33.932 31.823 -0.040 0.000 1.024 152 V HN 1.103 nan 8.190 nan 0.000 0.426 153 W N 8.149 129.262 121.300 -0.312 0.000 2.253 153 W HA 0.538 5.198 4.660 -0.001 0.000 0.348 153 W C -0.759 175.522 176.519 -0.397 0.000 0.920 153 W CA -1.547 55.533 57.345 -0.443 0.000 1.518 153 W CB 0.236 29.195 29.460 -0.835 0.000 1.446 153 W HN 0.520 nan 8.180 nan 0.000 0.361 154 L N 6.910 128.003 121.223 -0.216 0.000 2.455 154 L HA 0.196 4.535 4.340 -0.001 0.000 0.272 154 L C 0.522 177.283 176.870 -0.182 0.000 1.174 154 L CA 0.200 54.820 54.840 -0.368 0.000 0.869 154 L CB 0.363 42.044 42.059 -0.631 0.000 1.130 154 L HN 0.192 nan 8.230 nan 0.000 0.474 155 I N 3.103 123.511 120.570 -0.270 0.000 2.910 155 I HA 0.270 4.440 4.170 -0.001 0.000 0.310 155 I C 0.143 176.222 176.117 -0.062 0.000 1.043 155 I CA -0.943 60.217 61.300 -0.234 0.000 1.053 155 I CB 2.286 40.031 38.000 -0.425 0.000 1.242 155 I HN 0.622 nan 8.210 nan 0.000 0.452 156 K N 2.856 123.283 120.400 0.046 0.000 2.230 156 K HA 0.265 4.584 4.320 -0.001 0.000 0.253 156 K C -0.829 175.740 176.600 -0.052 0.000 1.008 156 K CA -0.480 55.860 56.287 0.088 0.000 0.910 156 K CB 0.800 33.396 32.500 0.160 0.000 0.994 156 K HN 0.234 nan 8.250 nan 0.000 0.495 157 K N 0.990 121.343 120.400 -0.078 0.000 2.208 157 K HA 0.143 4.463 4.320 -0.001 0.000 0.247 157 K C 0.241 176.800 176.600 -0.068 0.000 0.953 157 K CA -0.346 55.883 56.287 -0.096 0.000 0.837 157 K CB 1.038 33.449 32.500 -0.147 0.000 1.131 157 K HN 0.888 nan 8.250 nan 0.000 0.431 158 N N 0.681 119.345 118.700 -0.060 0.000 1.537 158 N HA -0.312 4.427 4.740 -0.001 0.000 0.143 158 N C -0.666 174.822 175.510 -0.037 0.000 0.407 158 N CA 2.312 55.335 53.050 -0.045 0.000 1.184 158 N CB -1.273 37.190 38.487 -0.040 0.000 1.383 158 N HN 0.427 nan 8.380 nan 0.000 0.425 159 S N 0.001 115.686 115.700 -0.025 0.000 2.399 159 S HA 0.484 4.954 4.470 -0.001 0.000 0.198 159 S C -0.962 173.643 174.600 0.008 0.000 1.294 159 S CA 0.462 58.655 58.200 -0.011 0.000 1.237 159 S CB -0.660 62.533 63.200 -0.011 0.000 1.286 159 S HN 0.844 nan 8.310 nan 0.000 0.404 160 T N -1.068 113.494 114.554 0.014 0.000 2.853 160 T HA 0.548 4.898 4.350 -0.001 0.000 0.311 160 T C -1.487 173.264 174.700 0.085 0.000 1.307 160 T CA -0.637 61.489 62.100 0.043 0.000 1.019 160 T CB 1.555 70.426 68.868 0.005 0.000 1.264 160 T HN 0.215 nan 8.240 nan 0.000 0.497 161 Y N 2.650 122.944 120.300 -0.011 0.000 2.541 161 Y HA 0.457 5.006 4.550 -0.001 0.000 0.350 161 Y C -2.648 173.282 175.900 0.050 0.000 1.075 161 Y CA -1.932 56.188 58.100 0.033 0.000 1.302 161 Y CB 1.594 40.112 38.460 0.096 0.000 1.094 161 Y HN 0.608 nan 8.280 nan 0.000 0.579 162 P HA 0.139 nan 4.420 nan 0.000 0.278 162 P C -0.378 177.048 177.300 0.209 0.000 1.238 162 P CA -0.127 63.021 63.100 0.079 0.000 0.794 162 P CB 1.348 33.019 31.700 -0.048 0.000 0.955 163 T N 3.475 118.143 114.554 0.190 0.000 2.829 163 T HA 0.142 4.491 4.350 -0.001 0.000 0.293 163 T C 0.849 175.674 174.700 0.208 0.000 0.970 163 T CA 0.204 62.422 62.100 0.197 0.000 1.168 163 T CB -0.425 68.534 68.868 0.151 0.000 0.911 163 T HN 0.208 nan 8.240 nan 0.000 0.535 164 I N 3.480 124.181 120.570 0.219 0.000 2.529 164 I HA 0.267 4.436 4.170 -0.001 0.000 0.284 164 I C 0.740 176.959 176.117 0.170 0.000 1.082 164 I CA -0.006 61.432 61.300 0.231 0.000 1.406 164 I CB 0.787 38.941 38.000 0.256 0.000 1.405 164 I HN 0.502 nan 8.210 nan 0.000 0.548 165 K N 6.010 126.509 120.400 0.166 0.000 3.200 165 K HA 0.342 4.661 4.320 -0.001 0.000 0.179 165 K C -1.074 175.586 176.600 0.100 0.000 1.153 165 K CA -0.355 56.001 56.287 0.116 0.000 0.836 165 K CB 0.401 32.958 32.500 0.094 0.000 1.051 165 K HN 0.474 nan 8.250 nan 0.000 0.594 166 R N 0.160 120.739 120.500 0.132 0.000 2.807 166 R HA 0.574 4.914 4.340 -0.001 0.000 0.276 166 R C -0.958 175.449 176.300 0.177 0.000 0.979 166 R CA -1.020 55.136 56.100 0.094 0.000 0.928 166 R CB 2.253 32.551 30.300 -0.004 0.000 1.191 166 R HN 0.305 nan 8.270 nan 0.000 0.471 167 S N 0.591 116.374 115.700 0.138 0.000 2.697 167 S HA 0.664 5.134 4.470 -0.001 0.000 0.289 167 S C -2.008 172.726 174.600 0.224 0.000 1.149 167 S CA -0.592 57.709 58.200 0.168 0.000 0.850 167 S CB 1.574 64.817 63.200 0.071 0.000 1.151 167 S HN 0.559 nan 8.310 nan 0.000 0.491 168 Y N 2.124 122.466 120.300 0.070 0.000 2.333 168 Y HA 0.450 5.000 4.550 -0.001 0.000 0.319 168 Y C -1.373 174.554 175.900 0.044 0.000 1.200 168 Y CA -0.668 57.464 58.100 0.053 0.000 1.084 168 Y CB 1.096 39.603 38.460 0.078 0.000 1.268 168 Y HN 0.706 nan 8.280 nan 0.000 0.422 169 N N 4.247 122.567 118.700 -0.633 0.000 2.422 169 N HA 0.140 4.880 4.740 -0.001 0.000 0.266 169 N C -0.900 174.221 175.510 -0.649 0.000 1.007 169 N CA -0.215 52.561 53.050 -0.457 0.000 0.941 169 N CB 0.917 39.239 38.487 -0.275 0.000 1.115 169 N HN 0.756 nan 8.380 nan 0.000 0.492 170 N N 2.077 120.638 118.700 -0.231 0.000 2.971 170 N HA -0.010 4.729 4.740 -0.001 0.000 0.294 170 N C 0.695 176.182 175.510 -0.038 0.000 1.210 170 N CA -0.017 53.013 53.050 -0.034 0.000 1.157 170 N CB -0.180 38.393 38.487 0.144 0.000 1.450 170 N HN 0.557 nan 8.380 nan 0.000 0.527 171 T N -1.938 112.557 114.554 -0.099 0.000 3.113 171 T HA 0.027 4.377 4.350 -0.001 0.000 0.263 171 T C 0.783 175.488 174.700 0.008 0.000 1.143 171 T CA -0.022 62.050 62.100 -0.046 0.000 1.090 171 T CB -0.229 68.599 68.868 -0.067 0.000 0.922 171 T HN 0.215 nan 8.240 nan 0.000 0.521 172 N N 2.130 120.857 118.700 0.045 0.000 2.297 172 N HA 0.050 4.789 4.740 -0.001 0.000 0.232 172 N C 0.714 176.259 175.510 0.058 0.000 1.311 172 N CA 0.046 53.136 53.050 0.067 0.000 0.897 172 N CB 0.420 38.969 38.487 0.105 0.000 1.137 172 N HN 0.474 nan 8.380 nan 0.000 0.449 173 Q N 0.043 119.878 119.800 0.058 0.000 2.220 173 Q HA 0.114 4.453 4.340 -0.001 0.000 0.205 173 Q C -0.610 175.428 176.000 0.063 0.000 0.865 173 Q CA 0.132 55.966 55.803 0.052 0.000 0.960 173 Q CB 0.459 29.221 28.738 0.041 0.000 1.097 173 Q HN 0.495 nan 8.270 nan 0.000 0.493 174 E N 0.782 121.031 120.200 0.081 0.000 2.222 174 E HA 0.168 4.518 4.350 -0.001 0.000 0.267 174 E C -0.909 175.761 176.600 0.116 0.000 0.963 174 E CA -0.596 55.859 56.400 0.093 0.000 0.837 174 E CB 1.091 30.850 29.700 0.098 0.000 1.183 174 E HN -0.003 nan 8.360 nan 0.000 0.403 175 D N 1.113 121.587 120.400 0.123 0.000 2.414 175 D HA 0.103 4.742 4.640 -0.001 0.000 0.242 175 D C -0.595 175.820 176.300 0.191 0.000 1.129 175 D CA 0.051 54.142 54.000 0.152 0.000 0.885 175 D CB 0.893 41.783 40.800 0.149 0.000 1.198 175 D HN 0.061 nan 8.370 nan 0.000 0.437 176 L N 3.071 124.421 121.223 0.211 0.000 2.349 176 L HA 0.294 4.634 4.340 -0.001 0.000 0.278 176 L C -1.214 175.814 176.870 0.264 0.000 0.996 176 L CA -0.843 54.135 54.840 0.230 0.000 0.825 176 L CB 1.607 43.805 42.059 0.231 0.000 1.243 176 L HN 0.234 nan 8.230 nan 0.000 0.412 177 L N 6.856 128.243 121.223 0.272 0.000 2.265 177 L HA 0.728 5.068 4.340 -0.001 0.000 0.288 177 L C -1.005 176.040 176.870 0.291 0.000 1.058 177 L CA -0.101 54.918 54.840 0.298 0.000 0.809 177 L CB 1.459 43.652 42.059 0.222 0.000 1.179 177 L HN 0.483 nan 8.230 nan 0.000 0.429 178 V N 7.039 127.186 119.914 0.388 0.000 2.577 178 V HA 0.625 4.744 4.120 -0.001 0.000 0.303 178 V C -1.162 175.272 176.094 0.567 0.000 1.042 178 V CA -0.581 61.957 62.300 0.397 0.000 0.872 178 V CB 1.805 33.851 31.823 0.371 0.000 0.998 178 V HN 0.769 nan 8.190 nan 0.000 0.423 179 L N 6.040 127.529 121.223 0.444 0.000 2.346 179 L HA 0.858 5.197 4.340 -0.001 0.000 0.276 179 L C -0.280 176.875 176.870 0.474 0.000 1.006 179 L CA -0.524 54.541 54.840 0.375 0.000 0.817 179 L CB 1.345 43.516 42.059 0.186 0.000 1.272 179 L HN 0.921 nan 8.230 nan 0.000 0.421 180 W N 1.489 122.980 121.300 0.318 0.000 3.686 180 W HA 0.991 5.650 4.660 -0.001 0.000 0.353 180 W C -0.365 176.310 176.519 0.259 0.000 1.210 180 W CA -0.822 56.704 57.345 0.303 0.000 0.925 180 W CB 1.072 30.812 29.460 0.467 0.000 1.801 180 W HN 0.700 nan 8.180 nan 0.000 0.624 181 G N 0.318 109.323 108.800 0.343 0.000 2.556 181 G HA2 0.465 4.425 3.960 -0.001 0.000 0.294 181 G HA3 0.465 4.425 3.960 -0.001 0.000 0.294 181 G C -2.539 172.370 174.900 0.015 0.000 1.516 181 G CA -1.037 43.995 45.100 -0.114 0.000 0.824 181 G HN 0.856 nan 8.290 nan 0.000 0.535 182 I N 0.499 120.975 120.570 -0.156 0.000 2.648 182 I HA 0.548 4.718 4.170 -0.001 0.000 0.304 182 I C -0.355 175.492 176.117 -0.451 0.000 1.009 182 I CA -1.160 60.030 61.300 -0.183 0.000 1.114 182 I CB 2.021 39.930 38.000 -0.151 0.000 1.293 182 I HN 0.666 nan 8.210 nan 0.000 0.449 183 H N 5.733 124.521 119.070 -0.471 0.000 2.463 183 H HA 0.386 4.942 4.556 -0.001 0.000 0.332 183 H C -1.388 173.703 175.328 -0.395 0.000 1.127 183 H CA -0.610 55.166 56.048 -0.453 0.000 1.238 183 H CB 1.073 30.718 29.762 -0.194 0.000 1.478 183 H HN 0.534 nan 8.280 nan 0.000 0.499 184 H N 5.399 124.069 119.070 -0.668 0.000 2.587 184 H HA 0.253 4.808 4.556 -0.001 0.000 0.325 184 H C -2.307 172.671 175.328 -0.584 0.000 1.012 184 H CA -2.191 53.600 56.048 -0.428 0.000 1.213 184 H CB 1.600 31.234 29.762 -0.213 0.000 1.431 184 H HN 0.518 nan 8.280 nan 0.000 0.492 185 P HA 0.080 nan 4.420 nan 0.000 0.276 185 P C 0.828 178.201 177.300 0.120 0.000 1.261 185 P CA -0.483 62.706 63.100 0.148 0.000 0.800 185 P CB 1.588 33.492 31.700 0.340 0.000 1.066 186 N N -0.161 118.638 118.700 0.166 0.000 2.392 186 N HA -0.004 4.735 4.740 -0.001 0.000 0.177 186 N C -0.322 175.244 175.510 0.094 0.000 1.066 186 N CA 0.556 53.676 53.050 0.116 0.000 0.895 186 N CB 0.061 38.625 38.487 0.127 0.000 0.988 186 N HN 0.521 nan 8.380 nan 0.000 0.457 187 D N -3.010 117.456 120.400 0.109 0.000 2.725 187 D HA 0.176 4.816 4.640 -0.001 0.000 0.292 187 D C 0.042 176.395 176.300 0.090 0.000 1.288 187 D CA -0.423 53.626 54.000 0.082 0.000 0.784 187 D CB 0.492 41.332 40.800 0.067 0.000 1.308 187 D HN -0.137 nan 8.370 nan 0.000 0.429 188 A N 0.029 122.889 122.820 0.067 0.000 2.066 188 A HA 0.287 4.607 4.320 -0.001 0.000 0.218 188 A C 2.042 179.663 177.584 0.061 0.000 1.157 188 A CA 2.201 54.276 52.037 0.063 0.000 0.670 188 A CB -0.893 18.134 19.000 0.045 0.000 0.804 188 A HN 0.737 nan 8.150 nan 0.000 0.453 189 A N 0.343 123.196 122.820 0.055 0.000 1.845 189 A HA -0.196 4.123 4.320 -0.001 0.000 0.215 189 A C 1.870 179.482 177.584 0.046 0.000 1.195 189 A CA 1.668 53.731 52.037 0.043 0.000 0.616 189 A CB -0.619 18.403 19.000 0.036 0.000 0.832 189 A HN 0.586 nan 8.150 nan 0.000 0.443 190 E N -1.004 119.238 120.200 0.070 0.000 2.265 190 E HA -0.232 4.118 4.350 -0.001 0.000 0.196 190 E C 2.159 178.818 176.600 0.098 0.000 0.996 190 E CA 1.131 57.577 56.400 0.077 0.000 0.832 190 E CB -0.081 29.703 29.700 0.141 0.000 0.756 190 E HN 0.675 nan 8.360 nan 0.000 0.491 191 Q N 0.388 120.271 119.800 0.139 0.000 2.020 191 Q HA -0.146 4.193 4.340 -0.001 0.000 0.202 191 Q C 2.023 178.096 176.000 0.123 0.000 0.982 191 Q CA 2.398 58.315 55.803 0.190 0.000 0.838 191 Q CB -0.384 28.438 28.738 0.139 0.000 0.899 191 Q HN 0.180 nan 8.270 nan 0.000 0.423 192 T N 0.259 114.850 114.554 0.062 0.000 2.777 192 T HA -0.106 4.243 4.350 -0.001 0.000 0.266 192 T C 1.642 176.334 174.700 -0.014 0.000 1.040 192 T CA 1.333 63.450 62.100 0.028 0.000 1.141 192 T CB -0.263 68.618 68.868 0.021 0.000 0.868 192 T HN 0.297 nan 8.240 nan 0.000 0.444 193 K N 0.419 120.802 120.400 -0.029 0.000 2.113 193 K HA -0.072 4.248 4.320 -0.001 0.000 0.208 193 K C 1.890 178.394 176.600 -0.159 0.000 1.047 193 K CA 1.185 57.428 56.287 -0.073 0.000 0.928 193 K CB -0.131 32.335 32.500 -0.058 0.000 0.716 193 K HN 0.298 nan 8.250 nan 0.000 0.446 194 L N -1.984 119.090 121.223 -0.249 0.000 2.379 194 L HA 0.018 4.358 4.340 -0.001 0.000 0.190 194 L C 1.711 178.282 176.870 -0.499 0.000 1.111 194 L CA 0.463 54.974 54.840 -0.547 0.000 0.820 194 L CB -0.185 41.267 42.059 -1.012 0.000 1.046 194 L HN 0.079 nan 8.230 nan 0.000 0.485 195 Y N -1.690 118.559 120.300 -0.086 0.000 2.507 195 Y HA 0.078 4.627 4.550 -0.001 0.000 0.263 195 Y C 1.867 177.681 175.900 -0.143 0.000 1.093 195 Y CA 0.391 58.386 58.100 -0.175 0.000 1.285 195 Y CB 0.615 38.877 38.460 -0.330 0.000 1.115 195 Y HN 0.186 nan 8.280 nan 0.000 0.533 196 Q N -0.783 119.054 119.800 0.061 0.000 7.728 196 Q HA -0.162 4.177 4.340 -0.001 0.000 0.360 196 Q C -1.203 174.820 176.000 0.039 0.000 1.084 196 Q CA 1.286 57.119 55.803 0.050 0.000 0.538 196 Q CB -1.421 27.372 28.738 0.093 0.000 0.188 196 Q HN 0.361 nan 8.270 nan 0.000 0.891 197 N N 1.065 119.777 118.700 0.021 0.000 2.466 197 N HA 0.403 5.143 4.740 -0.001 0.000 0.294 197 N C -1.973 173.549 175.510 0.020 0.000 1.129 197 N CA -0.730 52.330 53.050 0.017 0.000 0.931 197 N CB 1.003 39.490 38.487 -0.000 0.000 1.193 197 N HN 0.188 nan 8.380 nan 0.000 0.500 198 P HA -0.055 nan 4.420 nan 0.000 0.214 198 P C -0.112 177.204 177.300 0.026 0.000 1.162 198 P CA 1.434 64.551 63.100 0.029 0.000 0.874 198 P CB 0.009 31.727 31.700 0.029 0.000 0.784 199 T N -0.807 113.764 114.554 0.028 0.000 2.829 199 T HA 0.582 4.931 4.350 -0.001 0.000 0.280 199 T C -0.116 174.607 174.700 0.039 0.000 0.999 199 T CA -0.603 61.520 62.100 0.038 0.000 0.983 199 T CB 1.745 70.644 68.868 0.052 0.000 0.968 199 T HN 0.220 nan 8.240 nan 0.000 0.446 200 T N -0.221 114.348 114.554 0.026 0.000 2.883 200 T HA 0.769 5.118 4.350 -0.001 0.000 0.301 200 T C -1.384 173.347 174.700 0.051 0.000 1.158 200 T CA -1.025 61.056 62.100 -0.033 0.000 1.007 200 T CB 1.627 70.377 68.868 -0.196 0.000 1.186 200 T HN 0.919 nan 8.240 nan 0.000 0.499 201 Y N -0.538 119.719 120.300 -0.071 0.000 2.571 201 Y HA 0.836 5.385 4.550 -0.001 0.000 0.341 201 Y C -1.726 174.112 175.900 -0.103 0.000 1.076 201 Y CA -1.791 56.266 58.100 -0.073 0.000 1.029 201 Y CB 1.198 39.621 38.460 -0.061 0.000 1.308 201 Y HN 0.768 nan 8.280 nan 0.000 0.461 202 I N 2.038 122.597 120.570 -0.018 0.000 2.493 202 I HA 0.526 4.695 4.170 -0.001 0.000 0.298 202 I C -0.555 175.546 176.117 -0.027 0.000 0.998 202 I CA -0.920 60.290 61.300 -0.149 0.000 1.137 202 I CB 2.179 40.064 38.000 -0.191 0.000 1.310 202 I HN 0.708 nan 8.210 nan 0.000 0.445 203 S N 4.483 120.121 115.700 -0.102 0.000 2.383 203 S HA 0.277 4.747 4.470 -0.001 0.000 0.196 203 S C -0.512 173.915 174.600 -0.290 0.000 1.364 203 S CA -0.556 57.577 58.200 -0.110 0.000 1.212 203 S CB 1.072 64.289 63.200 0.028 0.000 1.171 203 S HN 0.439 nan 8.310 nan 0.000 0.456 204 V N 0.931 120.561 119.914 -0.473 0.000 2.686 204 V HA 1.033 5.152 4.120 -0.001 0.000 0.295 204 V C 0.301 176.089 176.094 -0.509 0.000 1.057 204 V CA -0.226 61.587 62.300 -0.812 0.000 1.012 204 V CB 1.295 32.325 31.823 -1.321 0.000 1.006 204 V HN 0.760 nan 8.190 nan 0.000 0.477 205 G N 2.990 111.498 108.800 -0.487 0.000 2.417 205 G HA2 0.538 4.498 3.960 -0.001 0.000 0.282 205 G HA3 0.538 4.498 3.960 -0.001 0.000 0.282 205 G C -0.411 174.353 174.900 -0.227 0.000 1.388 205 G CA 0.143 45.076 45.100 -0.279 0.000 1.276 205 G HN 1.312 nan 8.290 nan 0.000 0.602 206 T N -0.957 113.496 114.554 -0.168 0.000 2.865 206 T HA 0.451 4.801 4.350 -0.001 0.000 0.302 206 T C 2.176 176.839 174.700 -0.061 0.000 1.078 206 T CA 0.715 62.760 62.100 -0.092 0.000 0.942 206 T CB 0.900 69.745 68.868 -0.038 0.000 1.387 206 T HN 1.059 nan 8.240 nan 0.000 0.557 207 S N -0.406 115.276 115.700 -0.030 0.000 2.453 207 S HA 0.011 4.480 4.470 -0.001 0.000 0.231 207 S C 1.188 175.776 174.600 -0.019 0.000 1.005 207 S CA 0.814 59.001 58.200 -0.022 0.000 0.949 207 S CB -1.078 62.117 63.200 -0.007 0.000 0.774 207 S HN 1.206 nan 8.310 nan 0.000 0.510 208 T N -0.639 113.906 114.554 -0.015 0.000 3.732 208 T HA 0.661 5.011 4.350 -0.001 0.000 0.234 208 T C -0.865 173.823 174.700 -0.020 0.000 1.146 208 T CA -0.686 61.407 62.100 -0.013 0.000 1.454 208 T CB 0.278 69.148 68.868 0.003 0.000 0.910 208 T HN 0.234 nan 8.240 nan 0.000 0.640 209 L N 1.245 122.442 121.223 -0.044 0.000 2.513 209 L HA 0.790 5.130 4.340 -0.001 0.000 0.261 209 L C -1.810 175.010 176.870 -0.082 0.000 0.945 209 L CA -0.521 54.285 54.840 -0.055 0.000 0.848 209 L CB 2.512 44.538 42.059 -0.056 0.000 1.334 209 L HN 0.340 nan 8.230 nan 0.000 0.407 210 N N 3.081 121.737 118.700 -0.073 0.000 2.726 210 N HA 0.270 5.010 4.740 -0.001 0.000 0.253 210 N C -1.489 173.972 175.510 -0.081 0.000 1.530 210 N CA -0.248 52.754 53.050 -0.080 0.000 0.772 210 N CB 0.693 39.144 38.487 -0.061 0.000 1.220 210 N HN 0.746 nan 8.380 nan 0.000 0.508 211 Q N 1.279 121.015 119.800 -0.106 0.000 2.256 211 Q HA 0.527 4.866 4.340 -0.001 0.000 0.257 211 Q C -0.911 175.024 176.000 -0.107 0.000 0.936 211 Q CA -0.775 54.964 55.803 -0.107 0.000 0.903 211 Q CB 1.267 29.937 28.738 -0.114 0.000 1.263 211 Q HN 0.331 nan 8.270 nan 0.000 0.440 212 R N 3.979 124.428 120.500 -0.085 0.000 2.518 212 R HA 0.445 4.784 4.340 -0.001 0.000 0.296 212 R C -2.162 174.118 176.300 -0.034 0.000 1.080 212 R CA -0.236 55.833 56.100 -0.052 0.000 0.922 212 R CB 0.843 31.104 30.300 -0.066 0.000 1.184 212 R HN 0.671 nan 8.270 nan 0.000 0.445 213 L N 4.426 125.642 121.223 -0.013 0.000 2.329 213 L HA 0.684 5.023 4.340 -0.001 0.000 0.279 213 L C -1.003 175.898 176.870 0.052 0.000 1.014 213 L CA -1.102 53.733 54.840 -0.009 0.000 0.814 213 L CB 2.174 44.194 42.059 -0.064 0.000 1.257 213 L HN 0.421 nan 8.230 nan 0.000 0.424 214 V N 4.769 124.725 119.914 0.070 0.000 2.447 214 V HA 0.344 4.463 4.120 -0.001 0.000 0.292 214 V C -2.132 174.027 176.094 0.108 0.000 1.021 214 V CA -1.525 60.820 62.300 0.076 0.000 0.850 214 V CB 1.627 33.481 31.823 0.053 0.000 1.005 214 V HN 0.640 nan 8.190 nan 0.000 0.426 215 P HA 0.279 nan 4.420 nan 0.000 0.268 215 P C -0.593 176.770 177.300 0.105 0.000 1.208 215 P CA -0.173 63.072 63.100 0.242 0.000 0.777 215 P CB 0.520 32.301 31.700 0.136 0.000 0.875 216 R N 1.952 122.445 120.500 -0.011 0.000 2.360 216 R HA 0.472 4.812 4.340 -0.001 0.000 0.318 216 R C -0.163 176.095 176.300 -0.071 0.000 0.950 216 R CA -0.641 55.392 56.100 -0.111 0.000 0.837 216 R CB 0.885 31.038 30.300 -0.245 0.000 1.165 216 R HN 0.457 nan 8.270 nan 0.000 0.458 217 I N 2.133 122.696 120.570 -0.012 0.000 2.581 217 I HA 0.554 4.724 4.170 -0.001 0.000 0.288 217 I C 0.338 176.450 176.117 -0.008 0.000 1.047 217 I CA -0.107 61.200 61.300 0.010 0.000 1.374 217 I CB 1.339 39.359 38.000 0.035 0.000 1.423 217 I HN 0.685 nan 8.210 nan 0.000 0.549 218 A N 3.267 126.089 122.820 0.003 0.000 2.586 218 A HA 0.450 4.769 4.320 -0.001 0.000 0.298 218 A C -0.597 176.994 177.584 0.012 0.000 1.013 218 A CA -0.644 51.392 52.037 -0.002 0.000 0.707 218 A CB 0.711 19.697 19.000 -0.024 0.000 1.276 218 A HN 0.544 nan 8.150 nan 0.000 0.414 219 T N 2.071 116.633 114.554 0.012 0.000 2.907 219 T HA 0.628 4.978 4.350 -0.001 0.000 0.298 219 T C 0.158 174.866 174.700 0.014 0.000 1.017 219 T CA 0.219 62.329 62.100 0.017 0.000 1.118 219 T CB 0.067 68.945 68.868 0.015 0.000 0.948 219 T HN 0.836 nan 8.240 nan 0.000 0.531 220 R N 0.568 121.079 120.500 0.019 0.000 2.712 220 R HA 0.536 4.876 4.340 -0.001 0.000 0.272 220 R C -1.107 175.204 176.300 0.018 0.000 1.032 220 R CA -0.979 55.131 56.100 0.016 0.000 0.874 220 R CB 0.736 31.046 30.300 0.016 0.000 1.256 220 R HN 0.439 nan 8.270 nan 0.000 0.468 221 S N 0.604 116.313 115.700 0.015 0.000 2.579 221 S HA 0.094 4.563 4.470 -0.001 0.000 0.275 221 S C -0.271 174.336 174.600 0.013 0.000 1.345 221 S CA -0.343 57.865 58.200 0.013 0.000 1.031 221 S CB 0.452 63.659 63.200 0.011 0.000 0.892 221 S HN 0.324 nan 8.310 nan 0.000 0.529 222 K N 1.883 122.288 120.400 0.009 0.000 2.263 222 K HA 0.372 4.692 4.320 -0.001 0.000 0.282 222 K C -1.101 175.497 176.600 -0.005 0.000 1.089 222 K CA -0.199 56.090 56.287 0.003 0.000 0.907 222 K CB 0.786 33.288 32.500 0.003 0.000 1.148 222 K HN 0.247 nan 8.250 nan 0.000 0.470 223 V N 4.669 124.576 119.914 -0.012 0.000 2.394 223 V HA 0.103 4.222 4.120 -0.001 0.000 0.282 223 V C 0.305 176.374 176.094 -0.042 0.000 1.031 223 V CA -0.604 61.686 62.300 -0.016 0.000 0.881 223 V CB 1.254 33.075 31.823 -0.004 0.000 0.982 223 V HN 0.915 nan 8.190 nan 0.000 0.451 224 N N 4.310 122.990 118.700 -0.032 0.000 2.721 224 N HA -0.240 4.500 4.740 -0.001 0.000 0.249 224 N C 1.137 176.611 175.510 -0.059 0.000 1.072 224 N CA 1.541 54.566 53.050 -0.042 0.000 0.710 224 N CB -0.914 37.543 38.487 -0.050 0.000 0.993 224 N HN 1.376 nan 8.380 nan 0.000 0.547 225 G N -1.427 107.347 108.800 -0.043 0.000 2.454 225 G HA2 -0.369 3.590 3.960 -0.001 0.000 0.225 225 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.225 225 G C 0.135 175.005 174.900 -0.049 0.000 1.138 225 G CA 0.754 45.832 45.100 -0.037 0.000 0.667 225 G HN 0.530 nan 8.290 nan 0.000 0.512 226 Q N 0.022 119.757 119.800 -0.108 0.000 2.260 226 Q HA 0.726 5.066 4.340 -0.001 0.000 0.238 226 Q C 0.875 176.841 176.000 -0.057 0.000 0.948 226 Q CA 0.648 56.377 55.803 -0.122 0.000 0.895 226 Q CB 1.655 30.168 28.738 -0.375 0.000 1.218 226 Q HN 0.439 nan 8.270 nan 0.000 0.470 227 S N -0.078 115.628 115.700 0.010 0.000 2.960 227 S HA 0.383 4.853 4.470 -0.001 0.000 0.256 227 S C 0.159 174.813 174.600 0.091 0.000 1.017 227 S CA 0.101 58.327 58.200 0.042 0.000 1.144 227 S CB 0.077 63.299 63.200 0.038 0.000 1.109 227 S HN 0.686 nan 8.310 nan 0.000 0.638 228 G N 1.365 110.263 108.800 0.163 0.000 2.547 228 G HA2 0.646 4.605 3.960 -0.001 0.000 0.291 228 G HA3 0.646 4.605 3.960 -0.001 0.000 0.291 228 G C -0.781 174.274 174.900 0.258 0.000 1.211 228 G CA -0.492 44.730 45.100 0.204 0.000 0.950 228 G HN 0.318 nan 8.290 nan 0.000 0.504 229 R N -0.221 120.365 120.500 0.143 0.000 2.651 229 R HA 0.349 4.688 4.340 -0.001 0.000 0.278 229 R C -0.671 175.598 176.300 -0.052 0.000 1.010 229 R CA -0.873 55.339 56.100 0.187 0.000 0.896 229 R CB 1.958 32.355 30.300 0.162 0.000 1.211 229 R HN 0.432 nan 8.270 nan 0.000 0.456 230 M N 1.670 121.241 119.600 -0.049 0.000 2.157 230 M HA 0.359 4.838 4.480 -0.001 0.000 0.354 230 M C 0.064 176.164 176.300 -0.334 0.000 1.170 230 M CA -0.244 54.825 55.300 -0.386 0.000 1.060 230 M CB 1.263 33.580 32.600 -0.472 0.000 1.615 230 M HN 0.462 nan 8.290 nan 0.000 0.460 231 E N 3.323 123.229 120.200 -0.489 0.000 2.114 231 E HA 0.506 4.856 4.350 -0.001 0.000 0.266 231 E C -1.629 174.635 176.600 -0.560 0.000 0.896 231 E CA -0.338 55.861 56.400 -0.334 0.000 0.750 231 E CB 1.071 30.733 29.700 -0.063 0.000 1.121 231 E HN 0.401 nan 8.360 nan 0.000 0.413 232 F N 3.334 122.918 119.950 -0.610 0.000 2.408 232 F HA 0.561 5.087 4.527 -0.001 0.000 0.325 232 F C -0.119 175.037 175.800 -1.073 0.000 1.082 232 F CA -0.360 57.177 58.000 -0.773 0.000 1.032 232 F CB 0.903 39.242 39.000 -1.102 0.000 1.259 232 F HN 0.390 nan 8.300 nan 0.000 0.503 233 F N 0.183 119.774 119.950 -0.598 0.000 2.643 233 F HA 0.547 5.074 4.527 -0.001 0.000 0.314 233 F C -0.957 174.428 175.800 -0.692 0.000 1.096 233 F CA -1.147 56.434 58.000 -0.698 0.000 0.953 233 F CB 2.060 40.418 39.000 -1.071 0.000 1.345 233 F HN 0.499 nan 8.300 nan 0.000 0.468 234 W N -0.052 121.033 121.300 -0.359 0.000 3.074 234 W HA 0.736 5.395 4.660 -0.001 0.000 0.332 234 W C -2.005 174.614 176.519 0.166 0.000 1.253 234 W CA -1.033 56.243 57.345 -0.116 0.000 1.180 234 W CB 1.253 30.809 29.460 0.159 0.000 1.445 234 W HN 0.666 nan 8.180 nan 0.000 0.573 235 T N 0.739 115.674 114.554 0.635 0.000 2.840 235 T HA 0.572 4.922 4.350 -0.001 0.000 0.317 235 T C -1.654 173.390 174.700 0.574 0.000 1.401 235 T CA -0.552 61.828 62.100 0.466 0.000 1.028 235 T CB 1.721 70.831 68.868 0.405 0.000 1.317 235 T HN 0.423 nan 8.240 nan 0.000 0.495 236 I N 3.040 123.874 120.570 0.440 0.000 2.359 236 I HA 0.481 4.651 4.170 -0.001 0.000 0.294 236 I C -0.798 175.471 176.117 0.254 0.000 0.987 236 I CA -0.883 60.633 61.300 0.360 0.000 1.225 236 I CB 1.614 39.817 38.000 0.338 0.000 1.366 236 I HN 0.409 nan 8.210 nan 0.000 0.466 237 L N 7.916 129.281 121.223 0.236 0.000 2.276 237 L HA 0.354 4.693 4.340 -0.001 0.000 0.286 237 L C -0.048 176.916 176.870 0.157 0.000 1.024 237 L CA -0.500 54.452 54.840 0.187 0.000 0.826 237 L CB 0.405 42.593 42.059 0.214 0.000 1.211 237 L HN 0.366 nan 8.230 nan 0.000 0.422 238 K N 4.839 125.312 120.400 0.121 0.000 2.380 238 K HA 0.174 4.494 4.320 -0.001 0.000 0.267 238 K C -2.302 174.349 176.600 0.086 0.000 0.990 238 K CA -1.538 54.807 56.287 0.098 0.000 0.946 238 K CB -0.144 32.400 32.500 0.074 0.000 0.937 238 K HN 0.322 nan 8.250 nan 0.000 0.491 239 P HA -0.072 nan 4.420 nan 0.000 0.264 239 P C -0.223 177.098 177.300 0.035 0.000 1.179 239 P CA 0.480 63.614 63.100 0.057 0.000 0.763 239 P CB 0.260 31.990 31.700 0.050 0.000 0.806 240 N N -1.298 117.411 118.700 0.015 0.000 2.708 240 N HA -0.219 4.521 4.740 -0.001 0.000 0.251 240 N C -0.291 175.216 175.510 -0.006 0.000 1.123 240 N CA 1.084 54.131 53.050 -0.006 0.000 0.739 240 N CB -1.351 37.135 38.487 -0.002 0.000 1.113 240 N HN 0.536 nan 8.380 nan 0.000 0.561 241 D N 0.264 120.670 120.400 0.009 0.000 2.192 241 D HA 0.646 5.286 4.640 -0.001 0.000 0.246 241 D C -0.419 175.883 176.300 0.003 0.000 1.042 241 D CA -0.306 53.701 54.000 0.011 0.000 0.847 241 D CB 1.390 42.211 40.800 0.035 0.000 1.186 241 D HN 0.298 nan 8.370 nan 0.000 0.461 242 A N 3.575 126.387 122.820 -0.014 0.000 2.279 242 A HA 0.653 4.972 4.320 -0.001 0.000 0.303 242 A C -0.403 177.179 177.584 -0.004 0.000 1.108 242 A CA -0.701 51.327 52.037 -0.014 0.000 0.830 242 A CB 0.548 19.528 19.000 -0.034 0.000 1.106 242 A HN 0.675 nan 8.150 nan 0.000 0.493 243 I N 1.786 122.366 120.570 0.016 0.000 2.497 243 I HA 0.302 4.471 4.170 -0.001 0.000 0.284 243 I C -1.471 174.564 176.117 -0.137 0.000 1.060 243 I CA -0.668 60.577 61.300 -0.091 0.000 1.071 243 I CB 1.168 39.132 38.000 -0.060 0.000 1.216 243 I HN 0.671 nan 8.210 nan 0.000 0.442 244 N N 8.024 126.577 118.700 -0.245 0.000 2.476 244 N HA 0.364 5.103 4.740 -0.001 0.000 0.257 244 N C -1.188 174.148 175.510 -0.290 0.000 0.970 244 N CA -0.322 52.641 53.050 -0.144 0.000 0.938 244 N CB 1.358 39.796 38.487 -0.082 0.000 1.144 244 N HN 0.310 nan 8.380 nan 0.000 0.500 245 F N 0.962 120.833 119.950 -0.130 0.000 2.370 245 F HA 0.349 4.875 4.527 -0.001 0.000 0.324 245 F C 0.944 176.653 175.800 -0.151 0.000 1.116 245 F CA -0.508 57.361 58.000 -0.220 0.000 1.123 245 F CB 1.049 39.923 39.000 -0.210 0.000 1.238 245 F HN 0.412 nan 8.300 nan 0.000 0.536 246 E N 0.949 121.129 120.200 -0.033 0.000 2.406 246 E HA 0.464 4.813 4.350 -0.001 0.000 0.297 246 E C -1.823 174.682 176.600 -0.159 0.000 0.917 246 E CA -0.385 56.007 56.400 -0.014 0.000 0.795 246 E CB 1.549 31.290 29.700 0.069 0.000 1.285 246 E HN 0.541 nan 8.360 nan 0.000 0.400 247 S N 3.001 118.570 115.700 -0.217 0.000 2.535 247 S HA 0.310 4.780 4.470 -0.001 0.000 0.272 247 S C -1.332 173.166 174.600 -0.169 0.000 1.149 247 S CA -0.703 57.240 58.200 -0.429 0.000 0.888 247 S CB 0.910 63.828 63.200 -0.469 0.000 1.110 247 S HN 0.627 nan 8.310 nan 0.000 0.463 248 N N 2.285 120.759 118.700 -0.378 0.000 2.538 248 N HA 0.459 5.199 4.740 -0.001 0.000 0.291 248 N C 0.143 175.450 175.510 -0.339 0.000 1.323 248 N CA 0.224 53.237 53.050 -0.061 0.000 0.934 248 N CB 0.443 38.873 38.487 -0.094 0.000 1.255 248 N HN 1.050 nan 8.380 nan 0.000 0.509 249 G N 0.515 109.019 108.800 -0.492 0.000 2.333 249 G HA2 0.102 4.062 3.960 -0.001 0.000 0.330 249 G HA3 0.102 4.062 3.960 -0.001 0.000 0.330 249 G C -0.844 173.705 174.900 -0.585 0.000 1.465 249 G CA -0.623 43.913 45.100 -0.940 0.000 0.996 249 G HN 0.164 nan 8.290 nan 0.000 0.655 250 N N -2.015 116.027 118.700 -1.097 0.000 2.725 250 N HA -0.183 4.556 4.740 -0.001 0.000 0.249 250 N C -0.366 175.023 175.510 -0.200 0.000 1.103 250 N CA 1.680 54.133 53.050 -0.996 0.000 0.707 250 N CB -0.926 37.182 38.487 -0.632 0.000 1.043 250 N HN 1.088 nan 8.380 nan 0.000 0.553 251 F N 1.371 121.233 119.950 -0.147 0.000 2.402 251 F HA 0.551 5.078 4.527 -0.001 0.000 0.355 251 F C -0.377 175.450 175.800 0.044 0.000 1.123 251 F CA -1.978 56.007 58.000 -0.026 0.000 1.021 251 F CB 0.610 39.608 39.000 -0.004 0.000 1.160 251 F HN -0.002 nan 8.300 nan 0.000 0.451 252 I N 6.899 127.453 120.570 -0.027 0.000 2.287 252 I HA 0.379 4.548 4.170 -0.001 0.000 0.290 252 I C 0.227 176.109 176.117 -0.391 0.000 1.069 252 I CA -0.511 60.655 61.300 -0.224 0.000 1.237 252 I CB 0.614 38.531 38.000 -0.140 0.000 1.418 252 I HN 0.719 nan 8.210 nan 0.000 0.481 253 A N 9.733 132.048 122.820 -0.841 0.000 2.293 253 A HA 0.734 5.054 4.320 -0.001 0.000 0.302 253 A C -2.441 175.038 177.584 -0.174 0.000 1.119 253 A CA -1.493 50.115 52.037 -0.714 0.000 0.823 253 A CB 0.301 18.778 19.000 -0.873 0.000 1.097 253 A HN 0.389 nan 8.150 nan 0.000 0.491 254 P HA 0.161 nan 4.420 nan 0.000 0.275 254 P C -0.070 177.166 177.300 -0.107 0.000 1.228 254 P CA 0.097 63.175 63.100 -0.037 0.000 0.786 254 P CB 1.516 33.213 31.700 -0.005 0.000 0.927 255 E N 1.882 121.976 120.200 -0.176 0.000 2.175 255 E HA 0.026 4.375 4.350 -0.001 0.000 0.195 255 E C -0.288 175.984 176.600 -0.547 0.000 0.934 255 E CA 0.206 56.361 56.400 -0.409 0.000 0.870 255 E CB 0.126 29.470 29.700 -0.593 0.000 0.838 255 E HN 0.460 nan 8.360 nan 0.000 0.474 256 Y N 0.122 120.328 120.300 -0.157 0.000 2.387 256 Y HA 0.631 5.181 4.550 -0.001 0.000 0.336 256 Y C 0.153 175.839 175.900 -0.357 0.000 1.067 256 Y CA -0.999 56.938 58.100 -0.272 0.000 1.114 256 Y CB 1.936 40.202 38.460 -0.323 0.000 1.208 256 Y HN 0.083 nan 8.280 nan 0.000 0.458 257 A N 1.925 124.608 122.820 -0.229 0.000 2.392 257 A HA 0.807 5.126 4.320 -0.001 0.000 0.283 257 A C -2.084 175.201 177.584 -0.498 0.000 1.197 257 A CA -0.724 51.152 52.037 -0.268 0.000 0.895 257 A CB 0.942 19.872 19.000 -0.117 0.000 1.400 257 A HN 0.742 nan 8.150 nan 0.000 0.461 258 Y N 0.187 120.428 120.300 -0.099 0.000 2.329 258 Y HA 0.344 4.893 4.550 -0.001 0.000 0.328 258 Y C -0.017 175.899 175.900 0.025 0.000 0.992 258 Y CA -0.454 57.524 58.100 -0.203 0.000 1.151 258 Y CB 2.016 40.058 38.460 -0.696 0.000 1.150 258 Y HN 0.546 nan 8.280 nan 0.000 0.450 259 K N 4.390 124.944 120.400 0.258 0.000 2.312 259 K HA 0.322 4.642 4.320 -0.001 0.000 0.287 259 K C -0.628 176.187 176.600 0.359 0.000 1.062 259 K CA -0.253 56.186 56.287 0.254 0.000 0.934 259 K CB 0.701 33.298 32.500 0.161 0.000 1.027 259 K HN 0.567 nan 8.250 nan 0.000 0.478 260 I N 4.582 125.332 120.570 0.300 0.000 2.471 260 I HA -0.096 4.074 4.170 -0.001 0.000 0.294 260 I C 1.084 177.251 176.117 0.083 0.000 1.123 260 I CA -0.022 61.392 61.300 0.189 0.000 1.336 260 I CB 0.259 38.350 38.000 0.153 0.000 1.430 260 I HN 0.494 nan 8.210 nan 0.000 0.533 261 V N 4.977 124.905 119.914 0.023 0.000 2.450 261 V HA -0.009 4.111 4.120 -0.001 0.000 0.222 261 V C 1.042 177.120 176.094 -0.026 0.000 1.102 261 V CA 0.489 62.792 62.300 0.004 0.000 1.102 261 V CB -0.112 31.707 31.823 -0.007 0.000 0.715 261 V HN 0.612 nan 8.190 nan 0.000 0.491 262 K N 2.240 122.603 120.400 -0.062 0.000 2.349 262 K HA 0.163 4.483 4.320 -0.001 0.000 0.288 262 K C -0.364 176.143 176.600 -0.156 0.000 1.058 262 K CA 0.043 56.269 56.287 -0.103 0.000 0.953 262 K CB 0.231 32.647 32.500 -0.141 0.000 0.997 262 K HN 0.407 nan 8.250 nan 0.000 0.477 263 K N 2.810 123.147 120.400 -0.105 0.000 2.221 263 K HA 0.713 5.033 4.320 -0.001 0.000 0.258 263 K C -0.007 176.537 176.600 -0.093 0.000 0.944 263 K CA -1.076 55.151 56.287 -0.099 0.000 0.823 263 K CB 2.156 34.627 32.500 -0.048 0.000 1.113 263 K HN 0.709 nan 8.250 nan 0.000 0.431 264 G N 1.937 110.678 108.800 -0.099 0.000 2.725 264 G HA2 0.114 4.073 3.960 -0.001 0.000 0.098 264 G HA3 0.114 4.073 3.960 -0.001 0.000 0.098 264 G C -1.679 173.179 174.900 -0.071 0.000 1.188 264 G CA -0.417 44.635 45.100 -0.081 0.000 1.237 264 G HN 0.535 nan 8.290 nan 0.000 0.596 265 D N 0.279 120.639 120.400 -0.066 0.000 2.481 265 D HA 0.746 5.386 4.640 -0.001 0.000 0.244 265 D C -0.215 176.072 176.300 -0.022 0.000 1.057 265 D CA 0.022 53.996 54.000 -0.042 0.000 0.848 265 D CB 1.915 42.697 40.800 -0.030 0.000 1.388 265 D HN 0.643 nan 8.370 nan 0.000 0.475 266 S N 0.390 116.091 115.700 0.002 0.000 2.645 266 S HA 0.608 5.078 4.470 -0.001 0.000 0.268 266 S C -1.690 172.934 174.600 0.040 0.000 1.110 266 S CA -0.609 57.633 58.200 0.070 0.000 0.823 266 S CB 0.942 64.232 63.200 0.150 0.000 1.091 266 S HN 0.295 nan 8.310 nan 0.000 0.466 267 T N 2.017 116.614 114.554 0.072 0.000 2.896 267 T HA 0.539 4.889 4.350 -0.001 0.000 0.297 267 T C -0.436 174.291 174.700 0.044 0.000 1.108 267 T CA -0.717 61.398 62.100 0.025 0.000 1.004 267 T CB 1.122 69.987 68.868 -0.005 0.000 1.159 267 T HN 0.631 nan 8.240 nan 0.000 0.499 268 I N 2.351 122.911 120.570 -0.017 0.000 2.278 268 I HA 0.163 4.333 4.170 -0.001 0.000 0.300 268 I C 0.546 176.647 176.117 -0.027 0.000 1.174 268 I CA -0.179 61.091 61.300 -0.051 0.000 1.347 268 I CB -0.122 37.817 38.000 -0.102 0.000 1.473 268 I HN 0.501 nan 8.210 nan 0.000 0.595 269 M N 6.127 125.740 119.600 0.022 0.000 2.245 269 M HA 0.111 4.590 4.480 -0.001 0.000 0.344 269 M C 0.227 176.517 176.300 -0.017 0.000 1.170 269 M CA 0.496 55.807 55.300 0.018 0.000 1.135 269 M CB 0.396 33.056 32.600 0.101 0.000 1.574 269 M HN 0.237 nan 8.290 nan 0.000 0.452 270 K N 3.469 123.848 120.400 -0.035 0.000 3.109 270 K HA 0.201 4.521 4.320 -0.001 0.000 0.214 270 K C -0.363 176.208 176.600 -0.048 0.000 1.196 270 K CA -0.068 56.195 56.287 -0.039 0.000 1.115 270 K CB 0.194 32.678 32.500 -0.026 0.000 1.103 270 K HN 0.775 nan 8.250 nan 0.000 0.467 271 S N 0.168 115.837 115.700 -0.051 0.000 2.707 271 S HA 0.268 4.737 4.470 -0.001 0.000 0.276 271 S C 0.531 175.111 174.600 -0.032 0.000 1.179 271 S CA -0.206 57.962 58.200 -0.055 0.000 0.992 271 S CB 1.168 64.333 63.200 -0.058 0.000 1.030 271 S HN 0.256 nan 8.310 nan 0.000 0.554 272 E N 0.512 120.697 120.200 -0.025 0.000 2.562 272 E HA 0.376 4.725 4.350 -0.001 0.000 0.214 272 E C -0.661 175.938 176.600 -0.001 0.000 0.979 272 E CA -0.086 56.306 56.400 -0.012 0.000 1.002 272 E CB 0.238 29.933 29.700 -0.008 0.000 1.048 272 E HN 0.492 nan 8.360 nan 0.000 0.488 273 L N 1.231 122.455 121.223 0.001 0.000 2.417 273 L HA 0.260 4.600 4.340 -0.001 0.000 0.268 273 L C 0.560 177.448 176.870 0.031 0.000 1.158 273 L CA -0.131 54.719 54.840 0.016 0.000 0.819 273 L CB 0.677 42.748 42.059 0.019 0.000 1.112 273 L HN -0.015 nan 8.230 nan 0.000 0.458 274 E N 0.220 120.444 120.200 0.041 0.000 2.239 274 E HA 0.227 4.577 4.350 -0.001 0.000 0.261 274 E C -1.005 175.664 176.600 0.116 0.000 1.016 274 E CA -0.655 55.785 56.400 0.068 0.000 0.882 274 E CB 0.837 30.570 29.700 0.055 0.000 1.190 274 E HN 0.264 nan 8.360 nan 0.000 0.415 275 Y N 0.067 120.358 120.300 -0.016 0.000 2.683 275 Y HA 0.261 4.811 4.550 -0.001 0.000 0.340 275 Y C 1.059 176.957 175.900 -0.003 0.000 1.245 275 Y CA 1.001 59.094 58.100 -0.011 0.000 1.485 275 Y CB 0.769 39.214 38.460 -0.025 0.000 1.328 275 Y HN 0.501 nan 8.280 nan 0.000 0.603 276 G N 3.643 112.160 108.800 -0.471 0.000 4.238 276 G HA2 0.056 4.016 3.960 -0.001 0.000 0.292 276 G HA3 0.056 4.016 3.960 -0.001 0.000 0.292 276 G C 0.008 174.559 174.900 -0.581 0.000 1.036 276 G CA -0.043 44.818 45.100 -0.399 0.000 0.812 276 G HN 0.787 nan 8.290 nan 0.000 0.489 277 N N -0.598 117.377 118.700 -1.208 0.000 2.732 277 N HA -0.208 4.531 4.740 -0.001 0.000 0.250 277 N C 1.088 176.397 175.510 -0.335 0.000 1.097 277 N CA 1.257 53.879 53.050 -0.713 0.000 0.812 277 N CB -2.202 36.126 38.487 -0.265 0.000 1.148 277 N HN 0.669 nan 8.380 nan 0.000 0.572 278 c N -0.482 117.924 118.600 -0.323 0.000 2.480 278 c HA 0.701 5.270 4.570 -0.001 0.000 0.344 278 c C 0.929 175.004 174.090 -0.025 0.000 1.380 278 c CA -1.094 55.161 56.329 -0.123 0.000 2.386 278 c CB 0.541 42.993 42.510 -0.097 0.000 2.210 278 c HN 0.522 nan 8.230 nan 0.000 0.640 279 N N -0.993 117.713 118.700 0.009 0.000 2.260 279 N HA 0.583 5.323 4.740 -0.001 0.000 0.293 279 N C -0.838 174.693 175.510 0.034 0.000 1.058 279 N CA 0.041 53.120 53.050 0.047 0.000 0.824 279 N CB 2.206 40.720 38.487 0.045 0.000 1.551 279 N HN 0.997 nan 8.380 nan 0.000 0.475 280 T N 0.804 115.385 114.554 0.045 0.000 2.724 280 T HA 0.503 4.853 4.350 -0.001 0.000 0.274 280 T C -0.007 174.706 174.700 0.020 0.000 0.984 280 T CA -0.327 61.788 62.100 0.024 0.000 1.024 280 T CB 0.789 69.666 68.868 0.015 0.000 1.320 280 T HN 0.549 nan 8.240 nan 0.000 0.555 281 K N -0.504 119.899 120.400 0.006 0.000 2.438 281 K HA 0.355 4.675 4.320 -0.001 0.000 0.206 281 K C -0.448 176.143 176.600 -0.014 0.000 1.081 281 K CA -0.165 56.123 56.287 0.000 0.000 1.053 281 K CB 0.776 33.277 32.500 0.002 0.000 0.908 281 K HN 0.372 nan 8.250 nan 0.000 0.556 282 c N 1.640 120.226 118.600 -0.023 0.000 2.481 282 c HA 0.479 5.048 4.570 -0.001 0.000 0.324 282 c C -1.597 172.448 174.090 -0.075 0.000 1.170 282 c CA -0.363 55.941 56.329 -0.042 0.000 1.361 282 c CB 1.094 43.590 42.510 -0.023 0.000 1.977 282 c HN 0.339 nan 8.230 nan 0.000 0.459 283 Q N 2.621 122.342 119.800 -0.131 0.000 2.372 283 Q HA 0.806 5.145 4.340 -0.001 0.000 0.273 283 Q C -0.477 175.407 176.000 -0.194 0.000 1.078 283 Q CA -0.012 55.684 55.803 -0.179 0.000 0.806 283 Q CB 2.154 30.706 28.738 -0.310 0.000 1.332 283 Q HN 0.911 nan 8.270 nan 0.000 0.435 284 T N -0.127 114.314 114.554 -0.189 0.000 2.903 284 T HA 0.559 4.909 4.350 -0.001 0.000 0.299 284 T C -2.220 172.316 174.700 -0.274 0.000 1.093 284 T CA -1.879 60.089 62.100 -0.219 0.000 1.002 284 T CB 1.523 70.264 68.868 -0.211 0.000 1.127 284 T HN 0.453 nan 8.240 nan 0.000 0.488 285 P HA -0.003 nan 4.420 nan 0.000 0.226 285 P C 1.008 178.126 177.300 -0.303 0.000 1.146 285 P CA 1.023 63.911 63.100 -0.354 0.000 0.773 285 P CB -0.072 31.330 31.700 -0.497 0.000 0.772 286 M N -2.167 117.213 119.600 -0.367 0.000 2.382 286 M HA 0.322 4.802 4.480 -0.001 0.000 0.247 286 M C 0.721 176.818 176.300 -0.339 0.000 1.104 286 M CA 0.222 55.309 55.300 -0.354 0.000 1.030 286 M CB 0.889 33.209 32.600 -0.467 0.000 1.424 286 M HN -0.076 nan 8.290 nan 0.000 0.486 287 G N 0.096 108.751 108.800 -0.241 0.000 2.328 287 G HA2 0.486 4.446 3.960 -0.001 0.000 0.299 287 G HA3 0.486 4.446 3.960 -0.001 0.000 0.299 287 G C -1.939 172.939 174.900 -0.038 0.000 1.435 287 G CA -0.651 44.432 45.100 -0.028 0.000 0.865 287 G HN 0.151 nan 8.290 nan 0.000 0.601 288 A N -0.187 122.641 122.820 0.013 0.000 2.401 288 A HA 0.731 5.050 4.320 -0.001 0.000 0.259 288 A C 0.287 177.875 177.584 0.006 0.000 1.103 288 A CA -0.093 51.940 52.037 -0.008 0.000 0.789 288 A CB 0.027 19.032 19.000 0.007 0.000 1.035 288 A HN 0.765 nan 8.150 nan 0.000 0.491 289 I N 1.748 122.300 120.570 -0.029 0.000 2.577 289 I HA 0.243 4.412 4.170 -0.001 0.000 0.305 289 I C 0.900 177.013 176.117 -0.006 0.000 0.986 289 I CA -0.492 60.794 61.300 -0.023 0.000 1.189 289 I CB 1.797 39.738 38.000 -0.098 0.000 1.355 289 I HN 0.769 nan 8.210 nan 0.000 0.476 290 N N 1.552 120.257 118.700 0.009 0.000 2.250 290 N HA 0.025 4.765 4.740 -0.001 0.000 0.190 290 N C 0.182 175.701 175.510 0.015 0.000 1.116 290 N CA 0.199 53.255 53.050 0.011 0.000 0.881 290 N CB 0.565 39.059 38.487 0.011 0.000 1.006 290 N HN 0.641 nan 8.380 nan 0.000 0.491 291 S N -1.599 114.115 115.700 0.024 0.000 2.718 291 S HA 0.478 4.948 4.470 -0.001 0.000 0.300 291 S C 0.822 175.435 174.600 0.022 0.000 1.117 291 S CA -0.405 57.813 58.200 0.029 0.000 1.002 291 S CB 1.314 64.543 63.200 0.049 0.000 1.092 291 S HN 0.114 nan 8.310 nan 0.000 0.542 292 S N 1.394 117.104 115.700 0.017 0.000 2.492 292 S HA 0.246 4.715 4.470 -0.001 0.000 0.218 292 S C 0.631 175.228 174.600 -0.005 0.000 1.016 292 S CA -0.212 57.989 58.200 0.003 0.000 0.916 292 S CB -0.188 63.014 63.200 0.002 0.000 0.791 292 S HN 0.663 nan 8.310 nan 0.000 0.513 293 M N 2.852 122.460 119.600 0.014 0.000 2.245 293 M HA 0.075 4.554 4.480 -0.001 0.000 0.335 293 M C -1.497 174.771 176.300 -0.054 0.000 1.155 293 M CA -1.472 53.836 55.300 0.013 0.000 1.055 293 M CB -0.767 31.875 32.600 0.070 0.000 1.670 293 M HN -0.039 nan 8.290 nan 0.000 0.447 294 P HA -0.082 nan 4.420 nan 0.000 0.218 294 P C -0.173 176.788 177.300 -0.565 0.000 1.149 294 P CA 1.494 64.318 63.100 -0.459 0.000 0.817 294 P CB 0.164 31.402 31.700 -0.770 0.000 0.785 295 F N -1.138 118.813 119.950 0.001 0.000 2.579 295 F HA 0.510 5.036 4.527 -0.001 0.000 0.324 295 F C 0.992 176.816 175.800 0.039 0.000 1.058 295 F CA -0.993 56.984 58.000 -0.038 0.000 0.944 295 F CB 1.219 40.174 39.000 -0.075 0.000 1.245 295 F HN -0.069 nan 8.300 nan 0.000 0.477 296 H N -1.267 117.931 119.070 0.213 0.000 2.960 296 H HA 0.468 5.023 4.556 -0.001 0.000 0.338 296 H C -1.388 173.979 175.328 0.065 0.000 1.261 296 H CA -1.448 54.685 56.048 0.142 0.000 1.136 296 H CB 1.304 31.158 29.762 0.153 0.000 1.875 296 H HN 0.571 nan 8.280 nan 0.000 0.550 297 N N 0.170 119.108 118.700 0.398 0.000 2.387 297 N HA 0.174 4.913 4.740 -0.001 0.000 0.259 297 N C -0.191 175.622 175.510 0.504 0.000 1.369 297 N CA -0.163 53.014 53.050 0.210 0.000 0.867 297 N CB 0.593 39.063 38.487 -0.028 0.000 1.341 297 N HN 0.444 nan 8.380 nan 0.000 0.495 298 I N 0.102 121.041 120.570 0.615 0.000 2.235 298 I HA -0.036 4.134 4.170 -0.001 0.000 0.241 298 I C 0.300 176.620 176.117 0.338 0.000 1.085 298 I CA 1.264 62.750 61.300 0.309 0.000 1.378 298 I CB -0.058 37.955 38.000 0.021 0.000 1.076 298 I HN 0.361 nan 8.210 nan 0.000 0.415 299 H N -1.422 117.766 119.070 0.197 0.000 3.121 299 H HA 0.161 4.717 4.556 -0.001 0.000 0.337 299 H C -2.407 172.646 175.328 -0.458 0.000 1.198 299 H CA -1.027 54.929 56.048 -0.154 0.000 1.274 299 H CB 1.846 31.523 29.762 -0.143 0.000 1.954 299 H HN -0.294 nan 8.280 nan 0.000 0.531 300 P HA -0.037 nan 4.420 nan 0.000 0.216 300 P C -0.120 177.017 177.300 -0.272 0.000 1.153 300 P CA 0.818 63.340 63.100 -0.964 0.000 0.844 300 P CB 0.342 31.541 31.700 -0.835 0.000 0.787 301 L N 0.234 121.414 121.223 -0.072 0.000 2.404 301 L HA 0.154 4.493 4.340 -0.001 0.000 0.277 301 L C 0.774 177.703 176.870 0.097 0.000 1.184 301 L CA 0.315 55.199 54.840 0.072 0.000 1.013 301 L CB -0.753 41.371 42.059 0.110 0.000 1.318 301 L HN -0.123 nan 8.230 nan 0.000 0.435 302 T N 3.634 118.220 114.554 0.053 0.000 2.810 302 T HA 0.767 5.116 4.350 -0.001 0.000 0.277 302 T C 0.018 174.686 174.700 -0.052 0.000 0.973 302 T CA -0.236 61.875 62.100 0.018 0.000 0.949 302 T CB 1.121 70.050 68.868 0.102 0.000 1.075 302 T HN 0.431 nan 8.240 nan 0.000 0.537 303 I N -2.317 118.191 120.570 -0.104 0.000 2.775 303 I HA 0.732 4.902 4.170 -0.001 0.000 0.295 303 I C -0.014 176.040 176.117 -0.104 0.000 1.287 303 I CA -0.944 60.290 61.300 -0.111 0.000 1.029 303 I CB 1.672 39.572 38.000 -0.167 0.000 1.282 303 I HN 0.919 nan 8.210 nan 0.000 0.426 304 G N 3.499 112.264 108.800 -0.059 0.000 2.466 304 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.316 304 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.316 304 G C -1.048 173.843 174.900 -0.015 0.000 1.270 304 G CA -0.450 44.627 45.100 -0.038 0.000 0.982 304 G HN 1.025 nan 8.290 nan 0.000 0.506 305 E N -0.018 120.177 120.200 -0.009 0.000 1.893 305 E HA 0.493 4.843 4.350 -0.001 0.000 0.269 305 E C -0.084 176.523 176.600 0.010 0.000 1.129 305 E CA -0.407 55.992 56.400 -0.001 0.000 0.904 305 E CB -0.260 29.438 29.700 -0.004 0.000 1.077 305 E HN 0.638 nan 8.360 nan 0.000 0.407 306 c N 4.172 122.790 118.600 0.029 0.000 2.595 306 c HA 0.547 5.116 4.570 -0.001 0.000 0.338 306 c C -2.055 172.082 174.090 0.079 0.000 1.219 306 c CA -1.634 54.736 56.329 0.068 0.000 1.811 306 c CB 1.119 43.698 42.510 0.115 0.000 2.313 306 c HN 0.653 nan 8.230 nan 0.000 0.499 307 P HA 0.116 nan 4.420 nan 0.000 0.271 307 P C -0.953 176.398 177.300 0.085 0.000 1.233 307 P CA 0.118 63.282 63.100 0.106 0.000 0.795 307 P CB 0.348 32.176 31.700 0.213 0.000 0.936 308 K N 1.251 121.618 120.400 -0.056 0.000 2.307 308 K HA 0.253 4.572 4.320 -0.001 0.000 0.263 308 K C -0.596 175.924 176.600 -0.134 0.000 0.973 308 K CA -0.778 55.470 56.287 -0.064 0.000 0.846 308 K CB 0.414 32.897 32.500 -0.029 0.000 1.100 308 K HN 0.418 nan 8.250 nan 0.000 0.438 309 Y N 3.055 123.119 120.300 -0.393 0.000 2.717 309 Y HA 0.086 4.635 4.550 -0.001 0.000 0.330 309 Y C 0.202 176.022 175.900 -0.133 0.000 1.217 309 Y CA 0.093 57.941 58.100 -0.420 0.000 1.506 309 Y CB 0.353 38.677 38.460 -0.227 0.000 1.268 309 Y HN 0.340 nan 8.280 nan 0.000 0.561 310 V N 3.874 123.347 119.914 -0.735 0.000 3.102 310 V HA 0.499 4.618 4.120 -0.001 0.000 0.312 310 V C -0.329 175.240 176.094 -0.874 0.000 1.135 310 V CA -0.972 60.967 62.300 -0.600 0.000 1.022 310 V CB 2.147 33.708 31.823 -0.436 0.000 1.056 310 V HN 0.752 nan 8.190 nan 0.000 0.436 311 K N 0.665 120.773 120.400 -0.486 0.000 2.570 311 K HA 0.394 4.713 4.320 -0.001 0.000 0.210 311 K C -0.066 176.409 176.600 -0.209 0.000 1.048 311 K CA -0.125 55.965 56.287 -0.329 0.000 1.167 311 K CB 0.207 32.636 32.500 -0.118 0.000 0.892 311 K HN 0.662 nan 8.250 nan 0.000 0.480 312 S N 0.772 116.329 115.700 -0.237 0.000 2.687 312 S HA 0.268 4.737 4.470 -0.001 0.000 0.283 312 S C 0.278 174.813 174.600 -0.108 0.000 1.170 312 S CA -0.986 57.119 58.200 -0.158 0.000 1.008 312 S CB 1.272 64.361 63.200 -0.185 0.000 1.026 312 S HN 0.266 nan 8.310 nan 0.000 0.541 313 N N 0.671 119.330 118.700 -0.070 0.000 2.254 313 N HA 0.140 4.879 4.740 -0.001 0.000 0.190 313 N C -0.005 175.488 175.510 -0.028 0.000 1.107 313 N CA 0.237 53.267 53.050 -0.034 0.000 0.869 313 N CB 0.230 38.704 38.487 -0.021 0.000 0.983 313 N HN 0.403 nan 8.380 nan 0.000 0.487 314 R N 0.438 120.910 120.500 -0.047 0.000 2.907 314 R HA 0.208 4.548 4.340 -0.001 0.000 0.246 314 R C -2.307 173.958 176.300 -0.058 0.000 1.082 314 R CA -0.460 55.619 56.100 -0.035 0.000 1.003 314 R CB 0.288 30.573 30.300 -0.025 0.000 1.261 314 R HN -0.006 nan 8.270 nan 0.000 0.474 315 L N 4.139 125.336 121.223 -0.043 0.000 2.635 315 L HA 0.312 4.652 4.340 -0.001 0.000 0.251 315 L C -1.705 175.158 176.870 -0.013 0.000 1.056 315 L CA -0.251 54.552 54.840 -0.061 0.000 0.936 315 L CB 1.698 43.684 42.059 -0.122 0.000 1.162 315 L HN 0.338 nan 8.230 nan 0.000 0.481 316 V N 3.366 123.276 119.914 -0.006 0.000 2.448 316 V HA 0.512 4.632 4.120 -0.001 0.000 0.295 316 V C 0.340 176.445 176.094 0.018 0.000 1.025 316 V CA -0.776 61.533 62.300 0.015 0.000 0.859 316 V CB 1.875 33.706 31.823 0.014 0.000 0.988 316 V HN 0.394 nan 8.190 nan 0.000 0.431 317 L N 3.735 124.978 121.223 0.033 0.000 2.397 317 L HA 0.634 4.974 4.340 -0.001 0.000 0.271 317 L C 0.851 177.742 176.870 0.034 0.000 1.148 317 L CA -0.022 54.838 54.840 0.033 0.000 0.825 317 L CB 1.132 43.217 42.059 0.042 0.000 1.117 317 L HN 0.829 nan 8.230 nan 0.000 0.456 318 A N 1.299 124.137 122.820 0.030 0.000 2.316 318 A HA 0.524 4.843 4.320 -0.001 0.000 0.284 318 A C 0.660 178.269 177.584 0.041 0.000 1.115 318 A CA 0.161 52.221 52.037 0.039 0.000 0.812 318 A CB 0.661 19.679 19.000 0.030 0.000 1.064 318 A HN 0.877 nan 8.150 nan 0.000 0.489 319 T N -0.855 113.734 114.554 0.058 0.000 3.010 319 T HA 0.396 4.745 4.350 -0.001 0.000 0.253 319 T C 0.895 175.620 174.700 0.041 0.000 0.939 319 T CA 0.705 62.830 62.100 0.041 0.000 0.910 319 T CB -0.305 68.587 68.868 0.041 0.000 1.226 319 T HN 1.091 nan 8.240 nan 0.000 0.508 320 G N 1.422 110.282 108.800 0.100 0.000 2.642 320 G HA2 0.700 4.660 3.960 -0.001 0.000 0.291 320 G HA3 0.700 4.660 3.960 -0.001 0.000 0.291 320 G C -0.592 174.376 174.900 0.113 0.000 1.345 320 G CA -1.228 43.956 45.100 0.141 0.000 1.043 320 G HN 0.434 nan 8.290 nan 0.000 0.528 321 L N -0.577 120.737 121.223 0.152 0.000 2.456 321 L HA 0.464 4.803 4.340 -0.001 0.000 0.257 321 L C 1.037 177.957 176.870 0.083 0.000 1.162 321 L CA -0.856 54.039 54.840 0.091 0.000 0.808 321 L CB 0.568 42.705 42.059 0.130 0.000 1.136 321 L HN 0.365 nan 8.230 nan 0.000 0.466 322 R N 1.072 121.585 120.500 0.023 0.000 2.537 322 R HA -0.100 4.240 4.340 -0.001 0.000 0.281 322 R C 0.352 176.705 176.300 0.088 0.000 0.988 322 R CA 0.457 56.576 56.100 0.031 0.000 1.077 322 R CB -0.104 30.190 30.300 -0.010 0.000 0.932 322 R HN 0.587 nan 8.270 nan 0.000 0.409 323 N N 1.221 119.963 118.700 0.070 0.000 2.558 323 N HA 0.012 4.752 4.740 -0.001 0.000 0.281 323 N C -0.913 174.626 175.510 0.049 0.000 1.219 323 N CA -0.120 52.968 53.050 0.063 0.000 0.942 323 N CB 0.474 38.975 38.487 0.023 0.000 1.241 323 N HN 0.285 nan 8.380 nan 0.000 0.511 324 S N 1.735 117.483 115.700 0.081 0.000 2.485 324 S HA 0.280 4.749 4.470 -0.001 0.000 0.312 324 S C -1.976 172.661 174.600 0.061 0.000 1.102 324 S CA -1.203 57.033 58.200 0.061 0.000 1.066 324 S CB 0.554 63.792 63.200 0.063 0.000 1.102 324 S HN 0.403 nan 8.310 nan 0.000 0.519 325 P HA 0.256 nan 4.420 nan 0.000 0.307 325 P C -0.044 177.229 177.300 -0.044 0.000 1.306 325 P CA -0.550 62.528 63.100 -0.038 0.000 0.742 325 P CB 0.236 31.902 31.700 -0.056 0.000 1.349 326 Q N 0.000 119.756 119.800 -0.074 0.000 2.315 326 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 326 Q CA 0.000 55.765 55.803 -0.063 0.000 1.022 326 Q CB 0.000 28.716 28.738 -0.037 0.000 1.108 326 Q HN 0.000 nan 8.270 nan 0.000 0.481