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_E 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 0.001 0.000 1.382 4 E CA 0.000 56.400 56.400 0.001 0.000 0.976 4 E CB 0.000 29.700 29.700 0.000 0.000 0.812 5 D N 2.016 122.417 120.400 0.001 0.000 2.255 5 D HA 0.249 4.889 4.640 0.000 0.000 0.249 5 D C 0.202 176.503 176.300 0.002 0.000 1.078 5 D CA 0.353 54.353 54.000 0.001 0.000 0.896 5 D CB 1.264 42.065 40.800 0.001 0.000 1.194 5 D HN 0.180 nan 8.370 nan 0.000 0.429 6 Q N 0.873 120.674 119.800 0.002 0.000 2.630 6 Q HA 0.645 4.985 4.340 0.000 0.000 0.295 6 Q C -1.806 174.196 176.000 0.003 0.000 0.944 6 Q CA -0.950 54.855 55.803 0.002 0.000 0.766 6 Q CB 1.925 30.664 28.738 0.002 0.000 1.471 6 Q HN 0.513 nan 8.270 nan 0.000 0.416 7 I N 1.497 122.070 120.570 0.004 0.000 2.644 7 I HA 0.567 4.737 4.170 0.000 0.000 0.291 7 I C -1.429 174.692 176.117 0.008 0.000 1.180 7 I CA -0.564 60.740 61.300 0.006 0.000 1.040 7 I CB 1.470 39.474 38.000 0.007 0.000 1.255 7 I HN 1.006 nan 8.210 nan 0.000 0.422 8 C N 6.226 125.531 119.300 0.008 0.000 2.668 8 C HA 0.691 5.151 4.460 0.000 0.000 0.355 8 C C -0.356 174.645 174.990 0.019 0.000 1.277 8 C CA -0.865 58.161 59.018 0.012 0.000 1.787 8 C CB 1.359 29.104 27.740 0.008 0.000 2.233 8 C HN 0.456 nan 8.230 nan 0.000 0.495 9 I N 1.398 121.986 120.570 0.029 0.000 2.460 9 I HA 0.774 4.944 4.170 0.000 0.000 0.298 9 I C 0.555 176.708 176.117 0.060 0.000 0.989 9 I CA 0.229 61.557 61.300 0.046 0.000 1.173 9 I CB 0.630 38.662 38.000 0.053 0.000 1.338 9 I HN 1.049 nan 8.210 nan 0.000 0.456 10 G N 4.350 113.195 108.800 0.075 0.000 2.721 10 G HA2 0.686 4.646 3.960 0.000 0.000 0.296 10 G HA3 0.686 4.646 3.960 0.000 0.000 0.296 10 G C -1.797 173.208 174.900 0.174 0.000 1.383 10 G CA -0.505 44.637 45.100 0.070 0.000 0.788 10 G HN 0.552 nan 8.290 nan 0.000 0.500 11 Y N -1.992 118.334 120.300 0.044 0.000 2.693 11 Y HA 0.827 5.377 4.550 0.000 0.000 0.331 11 Y C -0.187 175.774 175.900 0.101 0.000 1.092 11 Y CA -1.465 56.677 58.100 0.071 0.000 1.131 11 Y CB 1.104 39.598 38.460 0.057 0.000 1.318 11 Y HN 0.761 nan 8.280 nan 0.000 0.510 12 H N 0.747 119.937 119.070 0.199 0.000 2.483 12 H HA 0.826 5.382 4.556 0.000 0.000 0.338 12 H C -1.304 174.085 175.328 0.102 0.000 1.152 12 H CA -0.196 55.913 56.048 0.100 0.000 1.264 12 H CB 1.435 31.275 29.762 0.130 0.000 1.510 12 H HN 1.043 nan 8.280 nan 0.000 0.530 13 A N 3.760 126.057 122.820 -0.871 0.000 2.594 13 A HA 0.512 4.832 4.320 0.000 0.000 0.296 13 A C -1.488 175.733 177.584 -0.604 0.000 1.061 13 A CA -0.592 51.090 52.037 -0.592 0.000 0.689 13 A CB 1.295 20.140 19.000 -0.259 0.000 1.280 13 A HN 1.031 nan 8.150 nan 0.000 0.406 14 N N 0.042 118.539 118.700 -0.339 0.000 3.039 14 N HA 0.291 5.031 4.740 0.000 0.000 0.257 14 N C 0.065 175.511 175.510 -0.107 0.000 1.497 14 N CA -0.726 52.218 53.050 -0.177 0.000 0.861 14 N CB -0.029 38.403 38.487 -0.091 0.000 1.479 14 N HN 0.230 nan 8.380 nan 0.000 0.547 15 N N -0.341 118.320 118.700 -0.065 0.000 2.187 15 N HA -0.191 4.549 4.740 0.000 0.000 0.194 15 N C -0.063 175.412 175.510 -0.058 0.000 1.002 15 N CA 1.277 54.296 53.050 -0.050 0.000 0.882 15 N CB -0.560 37.908 38.487 -0.032 0.000 1.003 15 N HN 0.664 nan 8.380 nan 0.000 0.443 16 S N -0.660 114.991 115.700 -0.082 0.000 2.702 16 S HA -0.093 4.377 4.470 0.000 0.000 0.314 16 S C 1.236 175.800 174.600 -0.060 0.000 1.244 16 S CA 0.457 58.605 58.200 -0.087 0.000 1.058 16 S CB 0.292 63.408 63.200 -0.140 0.000 0.783 16 S HN 0.323 nan 8.310 nan 0.000 0.503 17 T N 3.216 117.743 114.554 -0.045 0.000 3.022 17 T HA 0.102 4.452 4.350 0.000 0.000 0.250 17 T C 0.360 175.044 174.700 -0.027 0.000 1.060 17 T CA -0.034 62.047 62.100 -0.032 0.000 1.013 17 T CB -0.095 68.758 68.868 -0.025 0.000 0.982 17 T HN 0.871 nan 8.240 nan 0.000 0.508 18 E N 2.485 122.667 120.200 -0.030 0.000 2.289 18 E HA 0.263 4.613 4.350 0.000 0.000 0.278 18 E C -0.406 176.185 176.600 -0.016 0.000 1.032 18 E CA -0.548 55.840 56.400 -0.020 0.000 0.854 18 E CB 0.661 30.351 29.700 -0.017 0.000 1.046 18 E HN 0.512 nan 8.360 nan 0.000 0.409 19 Q N 1.284 121.076 119.800 -0.013 0.000 2.306 19 Q HA 0.679 5.019 4.340 0.000 0.000 0.269 19 Q C -0.171 175.823 176.000 -0.011 0.000 1.053 19 Q CA -1.208 54.588 55.803 -0.011 0.000 0.879 19 Q CB 2.166 30.896 28.738 -0.012 0.000 1.344 19 Q HN 0.558 nan 8.270 nan 0.000 0.464 20 V N -3.107 116.800 119.914 -0.011 0.000 3.206 20 V HA 0.624 4.744 4.120 0.000 0.000 0.305 20 V C -1.708 174.376 176.094 -0.016 0.000 1.257 20 V CA -1.000 61.292 62.300 -0.013 0.000 1.057 20 V CB 2.355 34.173 31.823 -0.008 0.000 1.075 20 V HN 0.788 nan 8.190 nan 0.000 0.443 21 D N 1.113 121.500 120.400 -0.021 0.000 2.342 21 D HA 0.769 5.409 4.640 0.000 0.000 0.243 21 D C 0.063 176.350 176.300 -0.021 0.000 1.019 21 D CA 0.129 54.116 54.000 -0.022 0.000 0.864 21 D CB 2.192 42.977 40.800 -0.027 0.000 1.315 21 D HN 1.144 nan 8.370 nan 0.000 0.468 22 T N -2.160 112.383 114.554 -0.019 0.000 2.762 22 T HA 0.463 4.813 4.350 0.000 0.000 0.272 22 T C 1.212 175.901 174.700 -0.018 0.000 0.982 22 T CA -0.661 61.428 62.100 -0.018 0.000 1.013 22 T CB 0.565 69.424 68.868 -0.015 0.000 1.309 22 T HN 0.242 nan 8.240 nan 0.000 0.572 23 I N 0.126 120.686 120.570 -0.017 0.000 2.617 23 I HA -0.010 4.160 4.170 0.000 0.000 0.256 23 I C 2.101 178.209 176.117 -0.014 0.000 1.167 23 I CA 0.965 62.255 61.300 -0.016 0.000 1.469 23 I CB -0.136 37.855 38.000 -0.014 0.000 1.098 23 I HN 0.602 nan 8.210 nan 0.000 0.436 24 M N -0.554 119.038 119.600 -0.013 0.000 2.738 24 M HA 0.096 4.576 4.480 0.000 0.000 0.256 24 M C 0.307 176.600 176.300 -0.012 0.000 1.253 24 M CA 0.668 55.961 55.300 -0.012 0.000 1.223 24 M CB 0.036 32.629 32.600 -0.011 0.000 1.263 24 M HN -0.095 nan 8.290 nan 0.000 0.521 25 E N 1.639 121.831 120.200 -0.012 0.000 2.216 25 E HA 0.276 4.626 4.350 0.000 0.000 0.279 25 E C -0.655 175.937 176.600 -0.013 0.000 0.997 25 E CA -0.243 56.150 56.400 -0.011 0.000 0.817 25 E CB 1.744 31.438 29.700 -0.011 0.000 1.096 25 E HN 0.013 nan 8.360 nan 0.000 0.393 26 K N 2.235 122.627 120.400 -0.013 0.000 2.123 26 K HA 0.205 4.525 4.320 0.000 0.000 0.259 26 K C -0.517 176.076 176.600 -0.013 0.000 0.960 26 K CA -0.464 55.815 56.287 -0.014 0.000 0.872 26 K CB 0.699 33.190 32.500 -0.015 0.000 1.079 26 K HN 0.497 nan 8.250 nan 0.000 0.440 27 N N 0.415 119.106 118.700 -0.014 0.000 2.747 27 N HA -0.172 4.568 4.740 0.000 0.000 0.249 27 N C -0.634 174.870 175.510 -0.010 0.000 1.107 27 N CA 0.470 53.513 53.050 -0.012 0.000 0.707 27 N CB -1.542 36.938 38.487 -0.012 0.000 1.054 27 N HN 0.242 nan 8.380 nan 0.000 0.555 28 V N 1.337 121.245 119.914 -0.009 0.000 2.540 28 V HA -0.030 4.090 4.120 0.000 0.000 0.297 28 V C 1.120 177.211 176.094 -0.005 0.000 1.024 28 V CA 0.601 62.897 62.300 -0.006 0.000 1.105 28 V CB 0.810 32.629 31.823 -0.006 0.000 0.938 28 V HN 0.232 nan 8.190 nan 0.000 0.482 29 T N 5.937 120.489 114.554 -0.004 0.000 2.869 29 T HA 0.487 4.837 4.350 0.000 0.000 0.295 29 T C -0.115 174.585 174.700 0.000 0.000 0.987 29 T CA -0.174 61.922 62.100 -0.006 0.000 1.109 29 T CB 1.268 70.130 68.868 -0.010 0.000 0.932 29 T HN 0.778 nan 8.240 nan 0.000 0.518 30 V N 0.840 120.753 119.914 -0.002 0.000 3.102 30 V HA 0.695 4.815 4.120 0.000 0.000 0.312 30 V C 1.046 177.134 176.094 -0.010 0.000 1.135 30 V CA -0.401 61.908 62.300 0.014 0.000 1.022 30 V CB 1.652 33.494 31.823 0.030 0.000 1.056 30 V HN 0.877 nan 8.190 nan 0.000 0.436 31 T N -1.058 113.507 114.554 0.017 0.000 3.067 31 T HA 0.226 4.576 4.350 0.000 0.000 0.261 31 T C 0.344 174.790 174.700 -0.423 0.000 1.110 31 T CA 1.396 63.430 62.100 -0.109 0.000 1.113 31 T CB -0.617 68.319 68.868 0.113 0.000 0.917 31 T HN 0.999 nan 8.240 nan 0.000 0.499 32 H N -0.169 118.934 119.070 0.055 0.000 3.267 32 H HA 0.638 5.194 4.556 0.000 0.000 0.319 32 H C -0.644 174.701 175.328 0.028 0.000 1.191 32 H CA -0.315 55.760 56.048 0.044 0.000 1.562 32 H CB 1.058 30.851 29.762 0.051 0.000 2.076 32 H HN 0.448 nan 8.280 nan 0.000 0.429 33 A N 2.355 125.236 122.820 0.101 0.000 2.387 33 A HA 0.763 5.083 4.320 0.000 0.000 0.303 33 A C -1.006 176.613 177.584 0.057 0.000 1.145 33 A CA -0.797 51.279 52.037 0.064 0.000 0.801 33 A CB 2.013 21.031 19.000 0.031 0.000 1.342 33 A HN 0.492 nan 8.150 nan 0.000 0.440 34 Q N 0.841 120.665 119.800 0.040 0.000 2.337 34 Q HA 0.283 4.623 4.340 0.000 0.000 0.260 34 Q C -1.301 174.714 176.000 0.025 0.000 0.982 34 Q CA -0.371 55.454 55.803 0.036 0.000 0.734 34 Q CB 1.361 30.122 28.738 0.039 0.000 1.272 34 Q HN 0.806 nan 8.270 nan 0.000 0.461 35 D N 3.549 123.963 120.400 0.023 0.000 2.399 35 D HA 0.086 4.726 4.640 0.000 0.000 0.241 35 D C 0.247 176.567 176.300 0.033 0.000 1.133 35 D CA 0.138 54.147 54.000 0.016 0.000 0.890 35 D CB 0.801 41.610 40.800 0.015 0.000 1.201 35 D HN 0.791 nan 8.370 nan 0.000 0.432 36 I N 0.629 121.217 120.570 0.030 0.000 3.621 36 I HA 0.302 4.472 4.170 0.000 0.000 0.325 36 I C -1.177 175.017 176.117 0.128 0.000 1.554 36 I CA -0.577 60.776 61.300 0.089 0.000 1.053 36 I CB 0.529 38.593 38.000 0.106 0.000 1.302 36 I HN 0.020 nan 8.210 nan 0.000 0.518 37 L N 1.987 123.256 121.223 0.076 0.000 2.427 37 L HA 0.531 4.871 4.340 0.000 0.000 0.264 37 L C -0.142 176.788 176.870 0.101 0.000 0.989 37 L CA -0.302 54.592 54.840 0.091 0.000 0.865 37 L CB 1.462 43.520 42.059 -0.002 0.000 1.209 37 L HN 0.194 nan 8.230 nan 0.000 0.430 38 E N 3.237 123.525 120.200 0.147 0.000 2.366 38 E HA 0.113 4.464 4.350 0.000 0.000 0.266 38 E C -0.004 176.686 176.600 0.149 0.000 1.015 38 E CA 0.773 57.252 56.400 0.131 0.000 0.906 38 E CB 0.627 30.409 29.700 0.136 0.000 0.979 38 E HN 0.556 nan 8.360 nan 0.000 0.443 39 K N 3.057 123.521 120.400 0.107 0.000 2.481 39 K HA 0.215 4.535 4.320 0.000 0.000 0.210 39 K C -0.236 176.428 176.600 0.107 0.000 1.161 39 K CA -0.134 56.220 56.287 0.112 0.000 1.023 39 K CB 0.841 33.380 32.500 0.065 0.000 0.971 39 K HN 0.220 nan 8.250 nan 0.000 0.577 40 K N 1.074 121.517 120.400 0.073 0.000 2.203 40 K HA 0.280 4.600 4.320 0.000 0.000 0.251 40 K C -0.562 176.070 176.600 0.054 0.000 0.944 40 K CA -0.701 55.586 56.287 -0.000 0.000 0.829 40 K CB 1.286 33.763 32.500 -0.037 0.000 1.125 40 K HN 0.112 nan 8.250 nan 0.000 0.430 41 H N -1.163 117.924 119.070 0.029 0.000 3.160 41 H HA 0.348 4.904 4.556 0.000 0.000 0.297 41 H C 0.105 175.435 175.328 0.003 0.000 1.605 41 H CA -0.941 55.114 56.048 0.013 0.000 1.418 41 H CB 0.476 30.248 29.762 0.016 0.000 1.846 41 H HN 0.558 nan 8.280 nan 0.000 0.754 42 N N -1.589 117.219 118.700 0.180 0.000 2.184 42 N HA 0.138 4.878 4.740 0.000 0.000 0.206 42 N C 1.098 176.702 175.510 0.157 0.000 1.151 42 N CA 0.155 53.259 53.050 0.090 0.000 0.878 42 N CB 0.625 39.137 38.487 0.042 0.000 1.014 42 N HN 1.123 nan 8.380 nan 0.000 0.512 43 G N -0.075 108.963 108.800 0.397 0.000 2.168 43 G HA2 -0.338 3.622 3.960 0.000 0.000 0.257 43 G HA3 -0.338 3.622 3.960 0.000 0.000 0.257 43 G C -0.380 174.570 174.900 0.083 0.000 0.997 43 G CA 0.843 46.098 45.100 0.259 0.000 0.708 43 G HN 0.549 nan 8.290 nan 0.000 0.520 44 K N -0.979 119.452 120.400 0.051 0.000 2.328 44 K HA 0.705 5.025 4.320 0.000 0.000 0.246 44 K C -0.186 176.425 176.600 0.018 0.000 0.955 44 K CA -1.057 55.237 56.287 0.011 0.000 0.817 44 K CB 1.997 34.482 32.500 -0.026 0.000 1.208 44 K HN 0.051 nan 8.250 nan 0.000 0.432 45 L N 2.433 123.680 121.223 0.040 0.000 2.268 45 L HA 0.254 4.594 4.340 0.000 0.000 0.289 45 L C -0.683 176.278 176.870 0.152 0.000 1.064 45 L CA -0.503 54.409 54.840 0.121 0.000 0.824 45 L CB 0.443 42.599 42.059 0.162 0.000 1.202 45 L HN 0.639 nan 8.230 nan 0.000 0.433 46 c N 1.566 120.265 118.600 0.165 0.000 2.407 46 c HA 0.387 4.958 4.570 0.000 0.000 0.366 46 c C 0.339 174.607 174.090 0.296 0.000 1.213 46 c CA -1.027 55.386 56.329 0.141 0.000 2.011 46 c CB 1.445 43.988 42.510 0.055 0.000 2.306 46 c HN 0.651 nan 8.230 nan 0.000 0.527 47 D N 0.328 120.889 120.400 0.268 0.000 2.346 47 D HA 0.272 4.913 4.640 0.000 0.000 0.236 47 D C -0.520 175.903 176.300 0.204 0.000 1.259 47 D CA 0.236 54.386 54.000 0.251 0.000 0.898 47 D CB 0.290 41.199 40.800 0.181 0.000 1.178 47 D HN 0.246 nan 8.370 nan 0.000 0.457 48 L N 2.025 123.365 121.223 0.195 0.000 2.417 48 L HA 0.201 4.541 4.340 0.000 0.000 0.259 48 L C -1.075 175.838 176.870 0.072 0.000 1.023 48 L CA -0.300 54.611 54.840 0.118 0.000 0.901 48 L CB 0.139 42.278 42.059 0.132 0.000 1.227 48 L HN 0.282 nan 8.230 nan 0.000 0.454 49 D N 4.073 124.501 120.400 0.047 0.000 2.760 49 D HA -0.171 4.469 4.640 0.000 0.000 0.244 49 D C 1.149 177.468 176.300 0.032 0.000 1.123 49 D CA 1.386 55.403 54.000 0.029 0.000 0.719 49 D CB -0.959 39.849 40.800 0.015 0.000 1.045 49 D HN 1.055 nan 8.370 nan 0.000 0.426 50 G N -1.363 107.464 108.800 0.044 0.000 2.166 50 G HA2 -0.323 3.637 3.960 0.000 0.000 0.260 50 G HA3 -0.323 3.637 3.960 0.000 0.000 0.260 50 G C 0.436 175.361 174.900 0.041 0.000 0.986 50 G CA 0.416 45.542 45.100 0.042 0.000 0.683 50 G HN 0.804 nan 8.290 nan 0.000 0.527 51 V N 1.125 121.071 119.914 0.053 0.000 2.240 51 V HA 0.347 4.467 4.120 0.000 0.000 0.265 51 V C 0.855 176.985 176.094 0.060 0.000 1.073 51 V CA -0.699 61.624 62.300 0.039 0.000 0.857 51 V CB 1.098 32.941 31.823 0.032 0.000 1.114 51 V HN 0.474 nan 8.190 nan 0.000 0.469 52 K N 6.515 126.933 120.400 0.030 0.000 2.550 52 K HA 0.060 4.380 4.320 0.000 0.000 0.280 52 K C -1.936 174.612 176.600 -0.086 0.000 0.987 52 K CA -0.661 55.612 56.287 -0.023 0.000 1.048 52 K CB 0.750 33.182 32.500 -0.113 0.000 0.879 52 K HN 0.385 nan 8.250 nan 0.000 0.491 53 P HA 0.024 nan 4.420 nan 0.000 0.297 53 P C -1.021 176.057 177.300 -0.370 0.000 1.303 53 P CA -0.553 62.290 63.100 -0.429 0.000 0.753 53 P CB 0.411 31.518 31.700 -0.988 0.000 1.281 54 L N 0.574 121.504 121.223 -0.489 0.000 2.277 54 L HA 0.401 4.741 4.340 0.000 0.000 0.284 54 L C -0.404 176.139 176.870 -0.544 0.000 1.028 54 L CA -0.537 53.988 54.840 -0.526 0.000 0.835 54 L CB -0.801 40.794 42.059 -0.774 0.000 1.215 54 L HN 0.175 nan 8.230 nan 0.000 0.425 55 I N 6.773 127.100 120.570 -0.405 0.000 2.269 55 I HA 0.087 4.257 4.170 0.000 0.000 0.293 55 I C 1.038 176.947 176.117 -0.347 0.000 1.106 55 I CA -0.213 60.904 61.300 -0.305 0.000 1.248 55 I CB 0.870 38.776 38.000 -0.156 0.000 1.444 55 I HN 0.659 nan 8.210 nan 0.000 0.497 56 L N 5.912 126.807 121.223 -0.547 0.000 2.549 56 L HA -0.039 4.301 4.340 0.000 0.000 0.229 56 L C 1.629 178.367 176.870 -0.219 0.000 1.158 56 L CA 0.501 54.891 54.840 -0.751 0.000 0.842 56 L CB -0.639 40.962 42.059 -0.764 0.000 0.952 56 L HN 0.715 nan 8.230 nan 0.000 0.452 57 R N -0.236 120.206 120.500 -0.098 0.000 3.896 57 R HA -0.296 4.044 4.340 0.000 0.000 0.391 57 R C 0.507 176.804 176.300 -0.005 0.000 0.244 57 R CA 2.024 58.125 56.100 0.002 0.000 1.261 57 R CB -1.158 29.199 30.300 0.095 0.000 0.966 57 R HN 0.230 nan 8.270 nan 0.000 0.576 58 D N 0.523 120.950 120.400 0.045 0.000 2.460 58 D HA 0.230 4.870 4.640 0.000 0.000 0.229 58 D C -0.485 175.841 176.300 0.044 0.000 1.170 58 D CA 0.193 54.213 54.000 0.033 0.000 0.827 58 D CB -0.062 40.761 40.800 0.039 0.000 0.973 58 D HN 0.151 nan 8.370 nan 0.000 0.496 59 c N -0.129 118.482 118.600 0.020 0.000 2.454 59 c HA 0.458 5.028 4.570 0.000 0.000 0.336 59 c C 0.880 174.950 174.090 -0.034 0.000 1.189 59 c CA -0.726 55.614 56.329 0.018 0.000 1.877 59 c CB 1.683 44.211 42.510 0.030 0.000 2.348 59 c HN 0.192 nan 8.230 nan 0.000 0.508 60 S N 0.709 116.419 115.700 0.016 0.000 2.614 60 S HA 0.240 4.710 4.470 0.000 0.000 0.265 60 S C 1.030 175.660 174.600 0.049 0.000 1.303 60 S CA -0.434 57.786 58.200 0.033 0.000 1.000 60 S CB 0.793 64.021 63.200 0.048 0.000 0.935 60 S HN 0.520 nan 8.310 nan 0.000 0.551 61 V N 3.327 123.292 119.914 0.085 0.000 2.515 61 V HA -0.101 4.019 4.120 0.000 0.000 0.250 61 V C 2.622 178.802 176.094 0.144 0.000 1.058 61 V CA 2.134 64.515 62.300 0.136 0.000 1.064 61 V CB -1.435 30.396 31.823 0.014 0.000 0.675 61 V HN 0.906 nan 8.190 nan 0.000 0.461 62 A N 0.601 123.504 122.820 0.139 0.000 1.930 62 A HA -0.009 4.311 4.320 0.000 0.000 0.217 62 A C 2.246 179.822 177.584 -0.013 0.000 1.175 62 A CA 1.563 53.633 52.037 0.055 0.000 0.627 62 A CB -0.864 18.119 19.000 -0.029 0.000 0.815 62 A HN 0.544 nan 8.150 nan 0.000 0.443 63 G N -2.913 105.922 108.800 0.059 0.000 2.956 63 G HA2 0.049 4.009 3.960 0.000 0.000 0.207 63 G HA3 0.049 4.009 3.960 0.000 0.000 0.207 63 G C 0.928 175.945 174.900 0.195 0.000 1.162 63 G CA 0.823 45.992 45.100 0.115 0.000 0.796 63 G HN 0.696 nan 8.290 nan 0.000 0.527 64 W N -0.008 121.252 121.300 -0.065 0.000 3.412 64 W HA 0.315 4.975 4.660 0.000 0.000 0.236 64 W C 1.746 178.217 176.519 -0.081 0.000 1.030 64 W CA 0.111 57.417 57.345 -0.066 0.000 1.850 64 W CB -0.286 29.061 29.460 -0.190 0.000 0.979 64 W HN 0.001 nan 8.180 nan 0.000 0.716 65 L N 1.105 122.022 121.223 -0.509 0.000 2.191 65 L HA -0.141 4.199 4.340 0.000 0.000 0.212 65 L C 2.189 178.898 176.870 -0.268 0.000 1.103 65 L CA 1.084 55.524 54.840 -0.667 0.000 0.769 65 L CB -0.674 41.039 42.059 -0.578 0.000 0.908 65 L HN 0.052 nan 8.230 nan 0.000 0.438 66 L N -0.622 120.437 121.223 -0.272 0.000 2.446 66 L HA 0.149 4.489 4.340 0.000 0.000 0.219 66 L C 1.092 177.866 176.870 -0.160 0.000 1.116 66 L CA 0.471 55.070 54.840 -0.402 0.000 0.844 66 L CB -0.176 41.266 42.059 -1.028 0.000 0.970 66 L HN 0.442 nan 8.230 nan 0.000 0.457 67 G N 1.425 110.218 108.800 -0.013 0.000 2.370 67 G HA2 -0.259 3.701 3.960 0.000 0.000 0.268 67 G HA3 -0.259 3.701 3.960 0.000 0.000 0.268 67 G C -0.138 174.902 174.900 0.233 0.000 1.122 67 G CA -0.164 44.998 45.100 0.104 0.000 0.963 67 G HN 0.312 nan 8.290 nan 0.000 0.500 68 N N 0.605 119.481 118.700 0.293 0.000 2.447 68 N HA 0.226 4.966 4.740 0.000 0.000 0.263 68 N C -0.220 175.374 175.510 0.141 0.000 1.226 68 N CA -1.523 51.682 53.050 0.259 0.000 0.906 68 N CB 1.136 39.776 38.487 0.254 0.000 1.060 68 N HN 0.094 nan 8.380 nan 0.000 0.468 69 P HA -0.191 nan 4.420 nan 0.000 0.216 69 P C 1.484 178.887 177.300 0.172 0.000 1.154 69 P CA 1.806 64.966 63.100 0.101 0.000 0.865 69 P CB 0.079 31.859 31.700 0.134 0.000 0.789 70 M N -2.211 117.468 119.600 0.132 0.000 2.296 70 M HA -0.078 4.402 4.480 0.000 0.000 0.265 70 M C 1.058 177.429 176.300 0.118 0.000 1.064 70 M CA 1.253 56.621 55.300 0.113 0.000 1.109 70 M CB -1.419 31.231 32.600 0.084 0.000 1.396 70 M HN -0.028 nan 8.290 nan 0.000 0.430 71 c N 1.382 120.080 118.600 0.164 0.000 2.294 71 c HA 0.142 4.712 4.570 0.000 0.000 0.348 71 c C 1.502 175.699 174.090 0.178 0.000 1.355 71 c CA -0.743 55.733 56.329 0.244 0.000 1.774 71 c CB -1.681 41.053 42.510 0.373 0.000 2.259 71 c HN 0.431 nan 8.230 nan 0.000 0.570 72 D N 2.333 122.770 120.400 0.061 0.000 2.078 72 D HA -0.166 4.474 4.640 0.000 0.000 0.193 72 D C 2.055 178.308 176.300 -0.079 0.000 0.990 72 D CA 1.462 55.480 54.000 0.030 0.000 0.827 72 D CB -0.194 40.643 40.800 0.063 0.000 0.975 72 D HN 0.717 nan 8.370 nan 0.000 0.451 73 E N -0.363 119.674 120.200 -0.270 0.000 2.370 73 E HA -0.237 4.113 4.350 0.000 0.000 0.205 73 E C 0.820 177.143 176.600 -0.463 0.000 1.037 73 E CA 0.973 57.113 56.400 -0.433 0.000 0.845 73 E CB -0.770 28.549 29.700 -0.636 0.000 0.753 73 E HN 0.407 nan 8.360 nan 0.000 0.507 74 F N 0.900 120.885 119.950 0.058 0.000 2.730 74 F HA 0.332 4.859 4.527 0.000 0.000 0.295 74 F C 1.507 177.450 175.800 0.239 0.000 1.143 74 F CA -0.804 57.256 58.000 0.101 0.000 1.367 74 F CB -0.141 38.859 39.000 -0.000 0.000 0.970 74 F HN -0.036 nan 8.300 nan 0.000 0.514 75 I N -0.890 119.828 120.570 0.246 0.000 2.076 75 I HA -0.198 3.972 4.170 0.000 0.000 0.237 75 I C 0.230 176.475 176.117 0.213 0.000 1.059 75 I CA 1.454 62.863 61.300 0.181 0.000 1.317 75 I CB -0.431 37.603 38.000 0.056 0.000 1.037 75 I HN 0.037 nan 8.210 nan 0.000 0.398 76 N N 1.297 120.117 118.700 0.200 0.000 2.696 76 N HA 0.365 5.105 4.740 0.000 0.000 0.246 76 N C -0.761 174.922 175.510 0.287 0.000 1.057 76 N CA -0.352 52.836 53.050 0.231 0.000 0.867 76 N CB 1.588 40.166 38.487 0.152 0.000 1.141 76 N HN 0.280 nan 8.380 nan 0.000 0.517 77 V N 1.084 121.243 119.914 0.409 0.000 2.775 77 V HA 0.658 4.778 4.120 0.000 0.000 0.299 77 V C -1.775 174.565 176.094 0.408 0.000 1.062 77 V CA -1.338 61.205 62.300 0.405 0.000 1.063 77 V CB 0.476 32.599 31.823 0.500 0.000 0.994 77 V HN 0.387 nan 8.190 nan 0.000 0.483 78 P HA 0.249 nan 4.420 nan 0.000 0.275 78 P C -0.403 176.965 177.300 0.113 0.000 1.266 78 P CA -0.530 62.661 63.100 0.152 0.000 0.793 78 P CB 0.393 32.124 31.700 0.053 0.000 1.074 79 E N 0.269 120.266 120.200 -0.338 0.000 2.413 79 E HA 0.170 4.520 4.350 0.000 0.000 0.263 79 E C -0.733 175.814 176.600 -0.089 0.000 1.015 79 E CA -0.594 55.540 56.400 -0.442 0.000 0.916 79 E CB 0.103 29.400 29.700 -0.671 0.000 0.947 79 E HN 0.485 nan 8.360 nan 0.000 0.440 80 W N 1.773 123.012 121.300 -0.101 0.000 2.671 80 W HA 0.583 5.243 4.660 0.000 0.000 0.360 80 W C 0.667 177.133 176.519 -0.088 0.000 1.128 80 W CA -0.889 56.380 57.345 -0.127 0.000 1.184 80 W CB 0.998 30.354 29.460 -0.174 0.000 1.415 80 W HN 0.411 nan 8.180 nan 0.000 0.604 81 S N -0.358 115.462 115.700 0.200 0.000 2.510 81 S HA 0.260 4.730 4.470 0.000 0.000 0.230 81 S C -0.784 174.068 174.600 0.421 0.000 1.066 81 S CA 0.621 58.950 58.200 0.216 0.000 0.941 81 S CB -0.277 63.079 63.200 0.260 0.000 0.829 81 S HN 0.620 nan 8.310 nan 0.000 0.530 82 Y N -1.128 119.313 120.300 0.234 0.000 2.641 82 Y HA 0.672 5.222 4.550 0.000 0.000 0.333 82 Y C -1.352 174.523 175.900 -0.041 0.000 1.174 82 Y CA -1.560 56.618 58.100 0.131 0.000 1.057 82 Y CB 0.426 38.909 38.460 0.039 0.000 1.322 82 Y HN -0.050 nan 8.280 nan 0.000 0.457 83 I N 2.370 122.826 120.570 -0.190 0.000 2.566 83 I HA 0.579 4.749 4.170 0.000 0.000 0.303 83 I C -0.730 175.243 176.117 -0.241 0.000 0.983 83 I CA -1.190 59.856 61.300 -0.424 0.000 1.235 83 I CB 1.805 39.504 38.000 -0.501 0.000 1.386 83 I HN 0.525 nan 8.210 nan 0.000 0.494 84 V N 4.782 124.508 119.914 -0.313 0.000 2.540 84 V HA 0.437 4.557 4.120 0.000 0.000 0.302 84 V C -0.451 175.513 176.094 -0.217 0.000 1.035 84 V CA -0.530 61.664 62.300 -0.177 0.000 0.873 84 V CB 1.694 33.434 31.823 -0.139 0.000 0.992 84 V HN 0.723 nan 8.190 nan 0.000 0.428 85 E N 3.329 123.440 120.200 -0.149 0.000 2.263 85 E HA 0.460 4.811 4.350 0.000 0.000 0.268 85 E C -0.869 175.682 176.600 -0.082 0.000 0.884 85 E CA -0.842 55.474 56.400 -0.141 0.000 0.766 85 E CB 2.114 31.732 29.700 -0.138 0.000 1.196 85 E HN 0.585 nan 8.360 nan 0.000 0.416 86 K N 1.625 121.984 120.400 -0.068 0.000 2.234 86 K HA 0.205 4.525 4.320 0.000 0.000 0.251 86 K C 0.945 177.529 176.600 -0.026 0.000 1.011 86 K CA 1.044 57.307 56.287 -0.040 0.000 0.889 86 K CB 0.616 33.099 32.500 -0.028 0.000 1.011 86 K HN 0.584 nan 8.250 nan 0.000 0.505 87 A N 1.940 124.750 122.820 -0.017 0.000 1.883 87 A HA -0.154 4.166 4.320 0.000 0.000 0.217 87 A C -0.012 177.572 177.584 0.001 0.000 1.186 87 A CA 1.948 53.981 52.037 -0.007 0.000 0.624 87 A CB -0.486 18.512 19.000 -0.004 0.000 0.822 87 A HN 0.801 nan 8.150 nan 0.000 0.444 88 N N -0.218 118.483 118.700 0.001 0.000 2.707 88 N HA 0.319 5.059 4.740 0.000 0.000 0.249 88 N C -3.117 172.397 175.510 0.006 0.000 1.299 88 N CA -0.969 52.086 53.050 0.007 0.000 0.769 88 N CB 1.345 39.837 38.487 0.009 0.000 1.236 88 N HN 0.173 nan 8.380 nan 0.000 0.524 89 P HA -0.070 nan 4.420 nan 0.000 0.261 89 P C 1.310 178.620 177.300 0.016 0.000 1.183 89 P CA -0.107 62.997 63.100 0.008 0.000 0.761 89 P CB 1.010 32.714 31.700 0.007 0.000 0.785 90 V N 1.310 121.235 119.914 0.019 0.000 2.515 90 V HA -0.133 3.987 4.120 0.000 0.000 0.250 90 V C 0.692 176.804 176.094 0.030 0.000 1.058 90 V CA 1.257 63.570 62.300 0.021 0.000 1.064 90 V CB -1.325 30.509 31.823 0.019 0.000 0.675 90 V HN 0.377 nan 8.190 nan 0.000 0.461 91 N N 1.562 120.287 118.700 0.042 0.000 3.091 91 N HA 0.244 4.984 4.740 0.000 0.000 0.255 91 N C -0.030 175.522 175.510 0.069 0.000 1.204 91 N CA -0.198 52.888 53.050 0.061 0.000 0.990 91 N CB 0.679 39.215 38.487 0.082 0.000 1.260 91 N HN 0.516 nan 8.380 nan 0.000 0.502 92 D N 0.843 121.276 120.400 0.056 0.000 2.567 92 D HA 0.211 4.851 4.640 0.000 0.000 0.272 92 D C -0.015 176.345 176.300 0.099 0.000 1.208 92 D CA -0.094 53.935 54.000 0.048 0.000 1.046 92 D CB 0.400 41.203 40.800 0.005 0.000 0.949 92 D HN 0.103 nan 8.370 nan 0.000 0.264 93 L N 1.889 123.172 121.223 0.101 0.000 2.315 93 L HA 0.166 4.506 4.340 0.000 0.000 0.283 93 L C 1.764 178.733 176.870 0.165 0.000 1.089 93 L CA -0.774 54.204 54.840 0.230 0.000 0.833 93 L CB 1.059 43.250 42.059 0.221 0.000 1.170 93 L HN 0.492 nan 8.230 nan 0.000 0.442 94 c N 1.628 120.299 118.600 0.120 0.000 2.476 94 c HA -0.080 4.491 4.570 0.000 0.000 0.278 94 c C 1.208 175.296 174.090 -0.002 0.000 1.274 94 c CA -0.290 56.035 56.329 -0.007 0.000 1.713 94 c CB -0.827 41.614 42.510 -0.115 0.000 2.039 94 c HN 0.645 nan 8.230 nan 0.000 0.484 95 Y N 4.788 125.013 120.300 -0.124 0.000 2.402 95 Y HA 0.379 4.929 4.550 0.000 0.000 0.333 95 Y C -1.997 173.946 175.900 0.071 0.000 1.076 95 Y CA -2.389 55.696 58.100 -0.024 0.000 1.299 95 Y CB 0.599 39.028 38.460 -0.052 0.000 1.197 95 Y HN 0.235 nan 8.280 nan 0.000 0.517 96 P HA 0.266 nan 4.420 nan 0.000 0.271 96 P C -0.324 177.129 177.300 0.255 0.000 1.220 96 P CA 0.344 63.520 63.100 0.127 0.000 0.768 96 P CB 1.392 33.089 31.700 -0.004 0.000 0.848 97 G N 1.628 110.533 108.800 0.176 0.000 2.510 97 G HA2 0.373 4.333 3.960 0.000 0.000 0.277 97 G HA3 0.373 4.333 3.960 0.000 0.000 0.277 97 G C -2.032 172.909 174.900 0.068 0.000 1.223 97 G CA -0.241 44.928 45.100 0.115 0.000 0.887 97 G HN 0.493 nan 8.290 nan 0.000 0.485 98 D N -0.948 119.464 120.400 0.020 0.000 2.934 98 D HA 0.451 5.091 4.640 0.000 0.000 0.230 98 D C -1.700 174.603 176.300 0.006 0.000 1.204 98 D CA -0.506 53.502 54.000 0.013 0.000 0.873 98 D CB 2.286 43.087 40.800 0.002 0.000 1.645 98 D HN 0.185 nan 8.370 nan 0.000 0.502 99 F N 3.496 123.395 119.950 -0.085 0.000 2.359 99 F HA 0.227 4.754 4.527 0.000 0.000 0.355 99 F C 0.763 176.591 175.800 0.048 0.000 1.132 99 F CA -0.968 57.003 58.000 -0.049 0.000 1.246 99 F CB 0.076 38.985 39.000 -0.151 0.000 1.569 99 F HN 0.300 nan 8.300 nan 0.000 0.561 100 N N 3.508 122.324 118.700 0.193 0.000 2.131 100 N HA -0.192 4.548 4.740 0.000 0.000 0.276 100 N C 0.292 176.064 175.510 0.437 0.000 1.295 100 N CA 1.186 54.381 53.050 0.241 0.000 0.818 100 N CB 0.213 38.803 38.487 0.171 0.000 1.049 100 N HN 0.670 nan 8.380 nan 0.000 0.484 101 D N 1.097 121.706 120.400 0.349 0.000 2.870 101 D HA -0.269 4.372 4.640 0.000 0.000 0.228 101 D C 0.155 176.748 176.300 0.487 0.000 1.147 101 D CA 0.515 54.740 54.000 0.375 0.000 0.757 101 D CB -1.136 39.843 40.800 0.298 0.000 1.091 101 D HN 0.663 nan 8.370 nan 0.000 0.429 102 Y N 1.079 121.504 120.300 0.209 0.000 2.081 102 Y HA -0.269 4.281 4.550 0.000 0.000 0.280 102 Y C 2.123 177.982 175.900 -0.069 0.000 1.163 102 Y CA 2.704 60.763 58.100 -0.067 0.000 1.135 102 Y CB -0.199 38.206 38.460 -0.092 0.000 0.970 102 Y HN 0.036 nan 8.280 nan 0.000 0.498 103 E N 0.116 120.299 120.200 -0.027 0.000 2.085 103 E HA -0.195 4.155 4.350 0.000 0.000 0.194 103 E C 2.177 178.737 176.600 -0.067 0.000 0.994 103 E CA 1.565 57.883 56.400 -0.136 0.000 0.801 103 E CB -0.263 29.430 29.700 -0.010 0.000 0.743 103 E HN 0.437 nan 8.360 nan 0.000 0.453 104 E N 0.107 120.365 120.200 0.097 0.000 2.085 104 E HA -0.181 4.169 4.350 0.000 0.000 0.194 104 E C 2.146 178.849 176.600 0.172 0.000 0.994 104 E CA 0.604 57.127 56.400 0.205 0.000 0.801 104 E CB -0.282 29.619 29.700 0.334 0.000 0.743 104 E HN 0.204 nan 8.360 nan 0.000 0.453 105 L N 1.409 122.640 121.223 0.013 0.000 2.083 105 L HA -0.185 4.156 4.340 0.000 0.000 0.209 105 L C 2.083 178.704 176.870 -0.414 0.000 1.083 105 L CA 1.714 56.218 54.840 -0.560 0.000 0.752 105 L CB -0.097 41.287 42.059 -1.125 0.000 0.899 105 L HN -0.045 nan 8.230 nan 0.000 0.433 106 K N -1.494 118.680 120.400 -0.378 0.000 2.057 106 K HA -0.241 4.079 4.320 0.000 0.000 0.207 106 K C 2.138 178.660 176.600 -0.129 0.000 1.049 106 K CA 1.651 57.752 56.287 -0.311 0.000 0.931 106 K CB -0.358 31.905 32.500 -0.396 0.000 0.714 106 K HN 0.458 nan 8.250 nan 0.000 0.440 107 H N 0.574 119.564 119.070 -0.134 0.000 2.524 107 H HA 0.057 4.613 4.556 0.000 0.000 0.282 107 H C 1.648 176.957 175.328 -0.031 0.000 1.016 107 H CA 0.835 56.847 56.048 -0.061 0.000 1.270 107 H CB 0.097 29.843 29.762 -0.026 0.000 1.394 107 H HN 0.055 nan 8.280 nan 0.000 0.568 108 L N -0.659 120.521 121.223 -0.071 0.000 2.072 108 L HA -0.088 4.252 4.340 0.000 0.000 0.205 108 L C 2.043 178.845 176.870 -0.113 0.000 1.079 108 L CA 0.548 55.333 54.840 -0.091 0.000 0.752 108 L CB -0.209 41.833 42.059 -0.028 0.000 0.906 108 L HN 0.313 nan 8.230 nan 0.000 0.436 109 L N -0.769 120.381 121.223 -0.122 0.000 2.291 109 L HA -0.122 4.218 4.340 0.000 0.000 0.214 109 L C 2.612 179.468 176.870 -0.024 0.000 1.120 109 L CA 1.442 56.245 54.840 -0.061 0.000 0.799 109 L CB -0.431 41.571 42.059 -0.095 0.000 0.925 109 L HN 0.164 nan 8.230 nan 0.000 0.446 110 S N -0.651 115.000 115.700 -0.082 0.000 2.423 110 S HA -0.115 4.355 4.470 0.000 0.000 0.231 110 S C 1.845 176.423 174.600 -0.036 0.000 1.014 110 S CA 0.674 58.842 58.200 -0.054 0.000 0.965 110 S CB -0.245 62.896 63.200 -0.098 0.000 0.785 110 S HN 0.477 nan 8.310 nan 0.000 0.495 111 R N 0.611 121.058 120.500 -0.088 0.000 2.317 111 R HA 0.386 4.726 4.340 0.000 0.000 0.208 111 R C 0.044 176.306 176.300 -0.063 0.000 0.914 111 R CA 0.055 56.107 56.100 -0.079 0.000 1.060 111 R CB -0.404 29.828 30.300 -0.113 0.000 1.015 111 R HN 0.480 nan 8.270 nan 0.000 0.498 112 I N 0.916 121.465 120.570 -0.035 0.000 2.412 112 I HA 0.192 4.362 4.170 0.000 0.000 0.296 112 I C 0.829 176.817 176.117 -0.215 0.000 0.987 112 I CA -0.474 60.743 61.300 -0.137 0.000 1.180 112 I CB 1.622 39.496 38.000 -0.209 0.000 1.340 112 I HN -0.146 nan 8.210 nan 0.000 0.455 113 N N 2.336 120.683 118.700 -0.589 0.000 2.414 113 N HA 0.071 4.811 4.740 0.000 0.000 0.177 113 N C -0.145 174.182 175.510 -1.973 0.000 1.062 113 N CA 0.619 52.986 53.050 -1.138 0.000 0.890 113 N CB 0.646 38.779 38.487 -0.590 0.000 1.070 113 N HN 0.611 nan 8.380 nan 0.000 0.454 114 H N -1.020 117.209 119.070 -1.401 0.000 3.038 114 H HA 0.222 4.778 4.556 0.000 0.000 0.362 114 H C -1.361 173.671 175.328 -0.493 0.000 1.167 114 H CA -0.493 54.974 56.048 -0.970 0.000 1.197 114 H CB 1.143 30.621 29.762 -0.474 0.000 1.840 114 H HN -0.250 nan 8.280 nan 0.000 0.540 115 F N 1.508 121.351 119.950 -0.179 0.000 2.541 115 F HA 0.309 4.836 4.527 0.000 0.000 0.331 115 F C 0.109 175.725 175.800 -0.307 0.000 1.057 115 F CA -0.659 57.288 58.000 -0.089 0.000 0.975 115 F CB 1.815 40.945 39.000 0.215 0.000 1.246 115 F HN 0.520 nan 8.300 nan 0.000 0.484 116 E N 2.333 122.643 120.200 0.184 0.000 2.255 116 E HA 0.209 4.559 4.350 0.000 0.000 0.256 116 E C -1.186 175.490 176.600 0.127 0.000 0.887 116 E CA -0.715 55.743 56.400 0.096 0.000 0.782 116 E CB 1.194 30.909 29.700 0.025 0.000 1.214 116 E HN 0.563 nan 8.360 nan 0.000 0.417 117 K N 5.602 126.055 120.400 0.088 0.000 2.298 117 K HA 0.322 4.642 4.320 0.000 0.000 0.280 117 K C -0.111 176.461 176.600 -0.046 0.000 1.032 117 K CA -0.289 55.904 56.287 -0.156 0.000 0.958 117 K CB 0.524 32.843 32.500 -0.302 0.000 0.978 117 K HN 0.594 nan 8.250 nan 0.000 0.472 118 I N -0.456 120.083 120.570 -0.051 0.000 3.042 118 I HA 0.383 4.553 4.170 0.000 0.000 0.310 118 I C -1.131 174.986 176.117 0.001 0.000 1.117 118 I CA -1.161 60.153 61.300 0.022 0.000 1.003 118 I CB 2.078 40.070 38.000 -0.012 0.000 1.228 118 I HN 0.593 nan 8.210 nan 0.000 0.443 119 Q N 2.549 122.280 119.800 -0.116 0.000 2.230 119 Q HA 0.553 4.893 4.340 0.000 0.000 0.253 119 Q C -0.189 175.619 176.000 -0.320 0.000 0.919 119 Q CA -0.486 55.082 55.803 -0.393 0.000 0.908 119 Q CB 1.913 30.399 28.738 -0.419 0.000 1.245 119 Q HN 0.875 nan 8.270 nan 0.000 0.437 120 I N -0.096 120.232 120.570 -0.403 0.000 4.770 120 I HA 0.340 4.510 4.170 0.000 0.000 0.327 120 I C -0.148 175.825 176.117 -0.241 0.000 1.271 120 I CA -0.212 60.826 61.300 -0.437 0.000 1.320 120 I CB 0.838 38.291 38.000 -0.912 0.000 1.319 120 I HN 0.329 nan 8.210 nan 0.000 0.462 121 I N 3.810 124.230 120.570 -0.250 0.000 2.493 121 I HA 0.455 4.625 4.170 0.000 0.000 0.279 121 I C -2.702 173.287 176.117 -0.212 0.000 1.045 121 I CA -1.812 59.360 61.300 -0.213 0.000 1.106 121 I CB 1.436 39.356 38.000 -0.134 0.000 1.216 121 I HN -0.196 nan 8.210 nan 0.000 0.459 122 P HA 0.059 nan 4.420 nan 0.000 0.268 122 P C 0.616 177.876 177.300 -0.067 0.000 1.204 122 P CA -0.211 62.793 63.100 -0.160 0.000 0.768 122 P CB 1.041 32.658 31.700 -0.137 0.000 0.842 123 K N 2.421 122.856 120.400 0.058 0.000 2.063 123 K HA -0.156 4.164 4.320 0.000 0.000 0.208 123 K C 1.746 178.469 176.600 0.205 0.000 1.048 123 K CA 2.089 58.522 56.287 0.243 0.000 0.928 123 K CB -0.296 32.296 32.500 0.154 0.000 0.713 123 K HN 0.539 nan 8.250 nan 0.000 0.442 124 S N -0.488 115.255 115.700 0.072 0.000 2.474 124 S HA -0.070 4.400 4.470 0.000 0.000 0.235 124 S C 1.793 176.399 174.600 0.010 0.000 0.997 124 S CA 1.323 59.551 58.200 0.047 0.000 0.949 124 S CB 0.012 63.221 63.200 0.016 0.000 0.766 124 S HN 0.204 nan 8.310 nan 0.000 0.517 125 S N -0.239 115.416 115.700 -0.074 0.000 2.607 125 S HA 0.151 4.621 4.470 0.000 0.000 0.224 125 S C -0.176 174.281 174.600 -0.239 0.000 0.969 125 S CA -0.530 57.557 58.200 -0.189 0.000 0.927 125 S CB -0.489 62.526 63.200 -0.308 0.000 0.772 125 S HN 0.749 nan 8.310 nan 0.000 0.533 126 W N 2.910 124.207 121.300 -0.006 0.000 1.395 126 W HA 0.334 4.994 4.660 0.000 0.000 0.451 126 W C 1.211 177.761 176.519 0.051 0.000 0.619 126 W CA -0.155 57.201 57.345 0.019 0.000 2.212 126 W CB -0.859 28.601 29.460 0.001 0.000 1.537 126 W HN 0.251 nan 8.180 nan 0.000 0.275 127 S N 0.158 115.967 115.700 0.182 0.000 4.110 127 S HA -0.327 4.144 4.470 0.000 0.000 0.573 127 S C 0.931 175.593 174.600 0.102 0.000 1.936 127 S CA 1.870 60.165 58.200 0.158 0.000 4.227 127 S CB -1.297 62.076 63.200 0.287 0.000 0.327 127 S HN 0.534 nan 8.310 nan 0.000 0.532 128 S N 1.745 117.453 115.700 0.015 0.000 2.592 128 S HA 0.600 5.070 4.470 0.000 0.000 0.243 128 S C -0.683 173.625 174.600 -0.488 0.000 1.160 128 S CA -0.541 57.540 58.200 -0.199 0.000 1.145 128 S CB -0.035 63.016 63.200 -0.249 0.000 0.909 128 S HN 0.664 nan 8.310 nan 0.000 0.487 129 H N 0.450 119.506 119.070 -0.022 0.000 2.895 129 H HA 0.560 5.116 4.556 0.000 0.000 0.373 129 H C -0.903 174.373 175.328 -0.087 0.000 1.174 129 H CA -0.802 55.165 56.048 -0.136 0.000 1.144 129 H CB 0.892 30.462 29.762 -0.319 0.000 1.793 129 H HN 0.327 nan 8.280 nan 0.000 0.551 130 E N 1.366 121.562 120.200 -0.007 0.000 1.996 130 E HA 0.385 4.735 4.350 0.000 0.000 0.280 130 E C 0.260 176.799 176.600 -0.102 0.000 1.092 130 E CA -0.265 56.109 56.400 -0.044 0.000 0.862 130 E CB 0.495 30.151 29.700 -0.073 0.000 1.066 130 E HN 0.771 nan 8.360 nan 0.000 0.396 131 A N 3.255 126.033 122.820 -0.071 0.000 1.929 131 A HA -0.076 4.245 4.320 0.000 0.000 0.216 131 A C 1.939 179.453 177.584 -0.117 0.000 1.176 131 A CA 1.006 52.958 52.037 -0.142 0.000 0.628 131 A CB 0.068 19.052 19.000 -0.027 0.000 0.816 131 A HN 0.564 nan 8.150 nan 0.000 0.444 132 S N -0.749 114.910 115.700 -0.067 0.000 2.607 132 S HA 0.087 4.558 4.470 0.000 0.000 0.224 132 S C 1.098 175.634 174.600 -0.108 0.000 0.969 132 S CA 0.260 58.423 58.200 -0.061 0.000 0.927 132 S CB -0.101 63.085 63.200 -0.023 0.000 0.772 132 S HN 0.369 nan 8.310 nan 0.000 0.533 133 L N 1.656 122.780 121.223 -0.165 0.000 2.611 133 L HA 0.338 4.678 4.340 0.000 0.000 0.229 133 L C 1.076 177.723 176.870 -0.373 0.000 1.137 133 L CA 0.011 54.716 54.840 -0.225 0.000 0.901 133 L CB -0.383 41.544 42.059 -0.220 0.000 1.098 133 L HN 0.195 nan 8.230 nan 0.000 0.456 134 G N 0.504 109.078 108.800 -0.375 0.000 2.621 134 G HA2 0.493 4.453 3.960 0.000 0.000 0.306 134 G HA3 0.493 4.453 3.960 0.000 0.000 0.306 134 G C -0.667 174.022 174.900 -0.351 0.000 0.893 134 G CA 0.246 45.021 45.100 -0.541 0.000 1.486 134 G HN 0.106 nan 8.290 nan 0.000 0.477 135 V N -0.829 118.895 119.914 -0.317 0.000 3.216 135 V HA 0.934 5.054 4.120 0.000 0.000 0.302 135 V C -0.399 175.781 176.094 0.144 0.000 1.286 135 V CA -1.063 61.253 62.300 0.027 0.000 1.048 135 V CB 1.555 33.377 31.823 -0.001 0.000 1.081 135 V HN 0.728 nan 8.190 nan 0.000 0.442 136 S N -0.379 115.493 115.700 0.286 0.000 2.550 136 S HA 0.538 5.008 4.470 0.000 0.000 0.270 136 S C 0.836 175.541 174.600 0.174 0.000 1.145 136 S CA 0.231 58.606 58.200 0.291 0.000 0.852 136 S CB 1.927 65.461 63.200 0.558 0.000 1.119 136 S HN 2.193 nan 8.310 nan 0.000 0.465 137 S N 2.498 118.268 115.700 0.117 0.000 2.428 137 S HA 0.050 4.520 4.470 0.000 0.000 0.230 137 S C 1.972 176.598 174.600 0.043 0.000 1.014 137 S CA 0.953 59.191 58.200 0.063 0.000 0.957 137 S CB -0.760 62.461 63.200 0.036 0.000 0.784 137 S HN 1.192 nan 8.310 nan 0.000 0.499 138 A N 0.156 123.001 122.820 0.041 0.000 2.019 138 A HA 0.098 4.418 4.320 0.000 0.000 0.219 138 A C 1.377 178.951 177.584 -0.016 0.000 1.164 138 A CA 0.964 52.987 52.037 -0.023 0.000 0.644 138 A CB -0.854 18.067 19.000 -0.132 0.000 0.805 138 A HN 0.659 nan 8.150 nan 0.000 0.449 139 c N 1.322 119.931 118.600 0.016 0.000 2.955 139 c HA 0.400 4.970 4.570 0.000 0.000 0.262 139 c C -2.590 171.513 174.090 0.021 0.000 1.279 139 c CA -1.618 54.678 56.329 -0.054 0.000 1.615 139 c CB 0.072 42.447 42.510 -0.225 0.000 1.755 139 c HN 0.397 nan 8.230 nan 0.000 0.452 140 P HA 0.216 nan 4.420 nan 0.000 0.284 140 P C -1.295 176.083 177.300 0.130 0.000 1.253 140 P CA -0.099 63.046 63.100 0.076 0.000 0.800 140 P CB 1.239 32.961 31.700 0.037 0.000 0.961 141 Y N 2.537 122.841 120.300 0.008 0.000 2.326 141 Y HA 0.217 4.767 4.550 0.000 0.000 0.329 141 Y C 0.235 176.141 175.900 0.009 0.000 0.973 141 Y CA -0.285 57.821 58.100 0.009 0.000 1.162 141 Y CB 1.188 39.659 38.460 0.019 0.000 1.147 141 Y HN 0.498 nan 8.280 nan 0.000 0.456 142 Q N 5.188 124.703 119.800 -0.475 0.000 2.447 142 Q HA -0.280 4.060 4.340 0.000 0.000 0.348 142 Q C 1.125 177.038 176.000 -0.146 0.000 1.421 142 Q CA 1.189 56.769 55.803 -0.372 0.000 0.978 142 Q CB -1.340 27.079 28.738 -0.531 0.000 1.191 142 Q HN 1.359 nan 8.270 nan 0.000 0.371 143 G N 0.077 108.826 108.800 -0.084 0.000 4.148 143 G HA2 -0.407 3.553 3.960 0.000 0.000 0.221 143 G HA3 -0.407 3.553 3.960 0.000 0.000 0.221 143 G C 0.267 175.167 174.900 -0.000 0.000 1.373 143 G CA 0.682 45.761 45.100 -0.035 0.000 0.940 143 G HN 0.365 nan 8.290 nan 0.000 0.610 144 K N 1.443 121.853 120.400 0.016 0.000 2.276 144 K HA 0.458 4.778 4.320 0.000 0.000 0.259 144 K C 0.333 176.979 176.600 0.078 0.000 1.001 144 K CA 0.142 56.457 56.287 0.046 0.000 0.927 144 K CB 0.667 33.202 32.500 0.058 0.000 0.969 144 K HN 0.280 nan 8.250 nan 0.000 0.490 145 S N 0.781 116.523 115.700 0.070 0.000 2.548 145 S HA 0.133 4.603 4.470 0.000 0.000 0.277 145 S C 0.141 174.809 174.600 0.115 0.000 1.315 145 S CA -0.310 57.942 58.200 0.086 0.000 1.050 145 S CB 1.218 64.457 63.200 0.065 0.000 0.918 145 S HN 0.598 nan 8.310 nan 0.000 0.497 146 S N 1.228 117.015 115.700 0.145 0.000 3.952 146 S HA 0.893 5.363 4.470 0.000 0.000 0.293 146 S C -1.702 173.055 174.600 0.262 0.000 1.090 146 S CA -0.469 57.831 58.200 0.166 0.000 1.264 146 S CB 0.489 63.783 63.200 0.155 0.000 1.393 146 S HN 0.588 nan 8.310 nan 0.000 0.757 147 F N -0.505 119.435 119.950 -0.016 0.000 3.031 147 F HA 0.448 4.975 4.527 0.000 0.000 0.326 147 F C -1.847 173.880 175.800 -0.121 0.000 1.143 147 F CA -1.230 56.725 58.000 -0.075 0.000 0.871 147 F CB 0.287 39.330 39.000 0.072 0.000 1.377 147 F HN 0.592 nan 8.300 nan 0.000 0.462 148 F N 2.364 122.032 119.950 -0.471 0.000 2.602 148 F HA 0.227 4.754 4.527 0.000 0.000 0.367 148 F C 1.279 177.158 175.800 0.131 0.000 1.126 148 F CA 0.307 58.200 58.000 -0.178 0.000 1.321 148 F CB 0.477 39.286 39.000 -0.319 0.000 1.094 148 F HN 0.311 nan 8.300 nan 0.000 0.594 149 R N 0.722 121.368 120.500 0.243 0.000 2.334 149 R HA 0.117 4.457 4.340 0.000 0.000 0.212 149 R C 0.660 177.057 176.300 0.162 0.000 0.897 149 R CA 0.225 56.422 56.100 0.161 0.000 1.056 149 R CB -0.029 30.296 30.300 0.041 0.000 1.046 149 R HN 0.449 nan 8.270 nan 0.000 0.513 150 N N -0.429 118.362 118.700 0.151 0.000 2.205 150 N HA 0.062 4.802 4.740 0.000 0.000 0.201 150 N C -0.593 175.040 175.510 0.204 0.000 1.128 150 N CA 0.260 53.410 53.050 0.167 0.000 0.867 150 N CB 1.294 39.776 38.487 -0.008 0.000 0.996 150 N HN -0.027 nan 8.380 nan 0.000 0.503 151 V N -3.071 116.981 119.914 0.230 0.000 3.078 151 V HA 0.685 4.805 4.120 0.000 0.000 0.311 151 V C -0.316 175.934 176.094 0.261 0.000 1.138 151 V CA -1.083 61.345 62.300 0.213 0.000 1.007 151 V CB 2.120 34.074 31.823 0.218 0.000 1.045 151 V HN -0.276 nan 8.190 nan 0.000 0.432 152 V N 2.094 122.062 119.914 0.090 0.000 2.864 152 V HA 0.694 4.815 4.120 0.000 0.000 0.314 152 V C -1.698 174.304 176.094 -0.154 0.000 1.073 152 V CA -0.386 61.899 62.300 -0.025 0.000 0.956 152 V CB 2.216 33.994 31.823 -0.075 0.000 1.023 152 V HN 1.071 nan 8.190 nan 0.000 0.435 153 W N 7.455 128.455 121.300 -0.500 0.000 2.351 153 W HA 0.505 5.165 4.660 0.000 0.000 0.320 153 W C -0.951 175.335 176.519 -0.389 0.000 0.947 153 W CA -1.646 55.378 57.345 -0.535 0.000 1.565 153 W CB 0.450 29.383 29.460 -0.878 0.000 1.409 153 W HN 0.471 nan 8.180 nan 0.000 0.399 154 L N 6.894 128.086 121.223 -0.053 0.000 2.500 154 L HA 0.161 4.501 4.340 0.000 0.000 0.272 154 L C 0.494 177.398 176.870 0.056 0.000 1.149 154 L CA 0.385 55.105 54.840 -0.201 0.000 0.897 154 L CB 0.233 42.004 42.059 -0.481 0.000 1.178 154 L HN 0.145 nan 8.230 nan 0.000 0.473 155 I N 4.267 124.769 120.570 -0.113 0.000 2.562 155 I HA 0.233 4.403 4.170 0.000 0.000 0.301 155 I C 0.278 176.396 176.117 0.002 0.000 1.003 155 I CA -0.979 60.266 61.300 -0.092 0.000 1.127 155 I CB 1.918 39.730 38.000 -0.315 0.000 1.304 155 I HN 0.619 nan 8.210 nan 0.000 0.446 156 K N 3.864 124.340 120.400 0.126 0.000 2.508 156 K HA 0.012 4.332 4.320 0.000 0.000 0.273 156 K C -0.671 175.921 176.600 -0.014 0.000 0.964 156 K CA -0.126 56.228 56.287 0.112 0.000 0.948 156 K CB 0.436 33.031 32.500 0.159 0.000 0.917 156 K HN 0.249 nan 8.250 nan 0.000 0.512 157 K N 1.690 122.062 120.400 -0.047 0.000 2.221 157 K HA 0.191 4.511 4.320 0.000 0.000 0.258 157 K C -0.097 176.475 176.600 -0.046 0.000 0.944 157 K CA -0.218 56.029 56.287 -0.068 0.000 0.823 157 K CB 0.850 33.279 32.500 -0.118 0.000 1.113 157 K HN 0.882 nan 8.250 nan 0.000 0.431 158 N N 1.182 119.857 118.700 -0.040 0.000 2.057 158 N HA -0.307 4.433 4.740 0.000 0.000 0.158 158 N C -0.443 175.055 175.510 -0.021 0.000 0.489 158 N CA 1.985 55.017 53.050 -0.029 0.000 1.377 158 N CB -1.235 37.237 38.487 -0.026 0.000 1.348 158 N HN 0.489 nan 8.380 nan 0.000 0.413 159 S N 0.999 116.694 115.700 -0.009 0.000 2.694 159 S HA 0.379 4.849 4.470 0.000 0.000 0.232 159 S C -1.054 173.564 174.600 0.029 0.000 1.017 159 S CA 0.263 58.467 58.200 0.006 0.000 1.139 159 S CB -0.231 62.971 63.200 0.003 0.000 1.247 159 S HN 0.623 nan 8.310 nan 0.000 0.452 160 T N -0.737 113.838 114.554 0.035 0.000 2.956 160 T HA 0.491 4.842 4.350 0.000 0.000 0.312 160 T C -1.298 173.468 174.700 0.109 0.000 1.151 160 T CA -0.568 61.573 62.100 0.069 0.000 1.024 160 T CB 1.376 70.261 68.868 0.030 0.000 1.140 160 T HN 0.215 nan 8.240 nan 0.000 0.473 161 Y N 4.276 124.604 120.300 0.046 0.000 2.575 161 Y HA 0.463 5.013 4.550 0.000 0.000 0.326 161 Y C -2.540 173.423 175.900 0.106 0.000 0.979 161 Y CA -2.295 55.875 58.100 0.118 0.000 1.286 161 Y CB 1.642 40.207 38.460 0.175 0.000 1.093 161 Y HN 0.519 nan 8.280 nan 0.000 0.501 162 P HA 0.129 nan 4.420 nan 0.000 0.279 162 P C -0.513 176.957 177.300 0.283 0.000 1.252 162 P CA -0.299 62.889 63.100 0.147 0.000 0.811 162 P CB 1.275 32.965 31.700 -0.016 0.000 1.035 163 T N 2.434 117.112 114.554 0.208 0.000 2.908 163 T HA 0.133 4.483 4.350 0.000 0.000 0.301 163 T C 0.726 175.539 174.700 0.189 0.000 1.019 163 T CA 0.361 62.572 62.100 0.184 0.000 1.152 163 T CB -0.399 68.549 68.868 0.132 0.000 0.966 163 T HN 0.177 nan 8.240 nan 0.000 0.540 164 I N 3.122 123.781 120.570 0.148 0.000 2.499 164 I HA 0.423 4.593 4.170 0.000 0.000 0.296 164 I C 0.525 176.681 176.117 0.064 0.000 0.992 164 I CA -0.546 60.825 61.300 0.117 0.000 1.297 164 I CB 1.396 39.408 38.000 0.019 0.000 1.410 164 I HN 0.501 nan 8.210 nan 0.000 0.507 165 K N 5.492 125.940 120.400 0.080 0.000 3.088 165 K HA 0.334 4.654 4.320 0.000 0.000 0.193 165 K C -1.138 175.494 176.600 0.054 0.000 1.176 165 K CA -0.365 55.958 56.287 0.060 0.000 0.907 165 K CB 0.465 32.998 32.500 0.055 0.000 1.139 165 K HN 0.476 nan 8.250 nan 0.000 0.597 166 R N 0.338 120.891 120.500 0.088 0.000 2.854 166 R HA 0.618 4.958 4.340 0.000 0.000 0.271 166 R C -1.043 175.377 176.300 0.200 0.000 0.994 166 R CA -1.038 55.113 56.100 0.085 0.000 0.945 166 R CB 2.203 32.508 30.300 0.008 0.000 1.194 166 R HN 0.373 nan 8.270 nan 0.000 0.476 167 S N 0.589 116.385 115.700 0.160 0.000 2.596 167 S HA 0.585 5.055 4.470 0.000 0.000 0.270 167 S C -2.113 172.610 174.600 0.206 0.000 1.155 167 S CA -0.642 57.658 58.200 0.167 0.000 0.827 167 S CB 1.563 64.794 63.200 0.052 0.000 1.130 167 S HN 0.538 nan 8.310 nan 0.000 0.467 168 Y N 2.568 122.901 120.300 0.055 0.000 2.441 168 Y HA 0.585 5.135 4.550 0.000 0.000 0.334 168 Y C -1.083 174.826 175.900 0.015 0.000 1.061 168 Y CA -0.649 57.472 58.100 0.035 0.000 1.032 168 Y CB 1.488 39.989 38.460 0.068 0.000 1.266 168 Y HN 0.730 nan 8.280 nan 0.000 0.441 169 N N 3.798 122.064 118.700 -0.724 0.000 2.438 169 N HA 0.161 4.901 4.740 0.000 0.000 0.282 169 N C -1.080 174.017 175.510 -0.687 0.000 1.037 169 N CA -0.261 52.477 53.050 -0.519 0.000 0.942 169 N CB 0.856 39.152 38.487 -0.318 0.000 1.136 169 N HN 0.691 nan 8.380 nan 0.000 0.481 170 N N 1.696 120.260 118.700 -0.227 0.000 3.034 170 N HA 0.038 4.778 4.740 0.000 0.000 0.265 170 N C 0.232 175.722 175.510 -0.033 0.000 1.166 170 N CA -0.114 52.924 53.050 -0.021 0.000 1.081 170 N CB -0.165 38.392 38.487 0.117 0.000 1.378 170 N HN 0.521 nan 8.380 nan 0.000 0.520 171 T N -1.895 112.610 114.554 -0.080 0.000 3.215 171 T HA 0.117 4.467 4.350 0.000 0.000 0.254 171 T C 0.748 175.454 174.700 0.010 0.000 1.149 171 T CA -0.197 61.879 62.100 -0.040 0.000 1.042 171 T CB -0.143 68.688 68.868 -0.062 0.000 0.966 171 T HN 0.172 nan 8.240 nan 0.000 0.534 172 N N 2.050 120.779 118.700 0.048 0.000 2.354 172 N HA 0.130 4.870 4.740 0.000 0.000 0.246 172 N C 0.747 176.288 175.510 0.051 0.000 1.285 172 N CA -0.163 52.925 53.050 0.062 0.000 0.925 172 N CB 0.592 39.136 38.487 0.095 0.000 1.174 172 N HN 0.432 nan 8.380 nan 0.000 0.478 173 Q N 0.116 119.945 119.800 0.049 0.000 2.220 173 Q HA 0.126 4.466 4.340 0.000 0.000 0.205 173 Q C -0.591 175.440 176.000 0.052 0.000 0.865 173 Q CA 0.197 56.025 55.803 0.043 0.000 0.960 173 Q CB 0.445 29.203 28.738 0.033 0.000 1.097 173 Q HN 0.484 nan 8.270 nan 0.000 0.493 174 E N 0.508 120.749 120.200 0.068 0.000 2.235 174 E HA 0.183 4.533 4.350 0.000 0.000 0.265 174 E C -1.175 175.485 176.600 0.100 0.000 0.940 174 E CA -0.710 55.737 56.400 0.079 0.000 0.819 174 E CB 1.030 30.780 29.700 0.085 0.000 1.206 174 E HN -0.064 nan 8.360 nan 0.000 0.409 175 D N 1.272 121.737 120.400 0.108 0.000 2.382 175 D HA 0.102 4.742 4.640 0.000 0.000 0.259 175 D C -0.794 175.608 176.300 0.171 0.000 1.224 175 D CA -0.129 53.952 54.000 0.137 0.000 0.894 175 D CB 0.325 41.208 40.800 0.137 0.000 1.127 175 D HN 0.075 nan 8.370 nan 0.000 0.487 176 L N 4.087 125.418 121.223 0.180 0.000 2.275 176 L HA 0.347 4.687 4.340 0.000 0.000 0.288 176 L C -1.195 175.809 176.870 0.224 0.000 1.046 176 L CA -0.851 54.104 54.840 0.192 0.000 0.805 176 L CB 1.255 43.424 42.059 0.183 0.000 1.193 176 L HN 0.217 nan 8.230 nan 0.000 0.426 177 L N 6.500 127.864 121.223 0.236 0.000 2.276 177 L HA 0.617 4.957 4.340 0.000 0.000 0.286 177 L C -0.968 176.061 176.870 0.265 0.000 1.061 177 L CA 0.064 55.068 54.840 0.272 0.000 0.807 177 L CB 1.446 43.638 42.059 0.222 0.000 1.177 177 L HN 0.480 nan 8.230 nan 0.000 0.429 178 V N 6.718 126.853 119.914 0.369 0.000 2.656 178 V HA 0.583 4.703 4.120 0.000 0.000 0.307 178 V C -0.564 175.901 176.094 0.619 0.000 1.051 178 V CA -0.651 61.888 62.300 0.398 0.000 0.893 178 V CB 1.965 34.006 31.823 0.364 0.000 0.999 178 V HN 0.772 nan 8.190 nan 0.000 0.426 179 L N 5.770 127.299 121.223 0.511 0.000 2.322 179 L HA 0.852 5.192 4.340 0.000 0.000 0.269 179 L C -0.406 176.827 176.870 0.606 0.000 1.012 179 L CA -0.554 54.579 54.840 0.489 0.000 0.815 179 L CB 1.670 43.849 42.059 0.199 0.000 1.295 179 L HN 0.903 nan 8.230 nan 0.000 0.438 180 W N 0.173 121.618 121.300 0.240 0.000 2.894 180 W HA 0.880 5.540 4.660 0.000 0.000 0.424 180 W C -0.756 175.849 176.519 0.143 0.000 1.072 180 W CA -0.487 56.948 57.345 0.151 0.000 1.194 180 W CB 0.994 30.632 29.460 0.296 0.000 1.471 180 W HN 0.745 nan 8.180 nan 0.000 0.608 181 G N 0.125 108.961 108.800 0.060 0.000 2.495 181 G HA2 0.531 4.491 3.960 0.000 0.000 0.294 181 G HA3 0.531 4.491 3.960 0.000 0.000 0.294 181 G C -2.565 172.214 174.900 -0.200 0.000 1.397 181 G CA -0.717 44.216 45.100 -0.278 0.000 0.790 181 G HN 1.161 nan 8.290 nan 0.000 0.486 182 I N -0.072 120.254 120.570 -0.408 0.000 2.656 182 I HA 0.485 4.655 4.170 0.000 0.000 0.292 182 I C -0.973 174.788 176.117 -0.594 0.000 1.144 182 I CA -0.955 60.154 61.300 -0.318 0.000 1.038 182 I CB 2.227 40.187 38.000 -0.068 0.000 1.244 182 I HN 0.725 nan 8.210 nan 0.000 0.420 183 H N 6.662 125.388 119.070 -0.573 0.000 2.489 183 H HA 0.355 4.911 4.556 0.000 0.000 0.322 183 H C -1.208 173.901 175.328 -0.366 0.000 1.091 183 H CA -0.568 55.161 56.048 -0.532 0.000 1.291 183 H CB 0.873 30.424 29.762 -0.352 0.000 1.436 183 H HN 0.553 nan 8.280 nan 0.000 0.480 184 H N 6.734 125.451 119.070 -0.588 0.000 2.641 184 H HA 0.207 4.763 4.556 0.000 0.000 0.295 184 H C -2.118 172.880 175.328 -0.551 0.000 1.070 184 H CA -2.320 53.476 56.048 -0.420 0.000 1.257 184 H CB 1.067 30.699 29.762 -0.218 0.000 1.393 184 H HN 0.564 nan 8.280 nan 0.000 0.464 185 P HA 0.083 nan 4.420 nan 0.000 0.279 185 P C 0.632 177.959 177.300 0.046 0.000 1.282 185 P CA -0.374 62.711 63.100 -0.024 0.000 0.788 185 P CB 1.624 33.444 31.700 0.200 0.000 1.139 186 N N -1.206 117.557 118.700 0.105 0.000 2.432 186 N HA 0.008 4.748 4.740 0.000 0.000 0.174 186 N C -0.088 175.462 175.510 0.066 0.000 1.037 186 N CA 0.500 53.597 53.050 0.079 0.000 0.892 186 N CB 0.340 38.883 38.487 0.093 0.000 1.049 186 N HN 0.536 nan 8.380 nan 0.000 0.442 187 D N -2.570 117.878 120.400 0.080 0.000 2.677 187 D HA 0.200 4.840 4.640 0.000 0.000 0.298 187 D C 0.249 176.591 176.300 0.071 0.000 1.250 187 D CA -0.373 53.665 54.000 0.063 0.000 0.888 187 D CB 0.983 41.814 40.800 0.053 0.000 1.397 187 D HN -0.059 nan 8.370 nan 0.000 0.461 188 A N 0.419 123.272 122.820 0.055 0.000 1.940 188 A HA 0.011 4.331 4.320 0.000 0.000 0.219 188 A C 2.157 179.777 177.584 0.059 0.000 1.176 188 A CA 2.925 54.995 52.037 0.054 0.000 0.631 188 A CB -1.065 17.959 19.000 0.040 0.000 0.814 188 A HN 0.698 nan 8.150 nan 0.000 0.446 189 A N -0.498 122.354 122.820 0.053 0.000 1.841 189 A HA -0.136 4.184 4.320 0.000 0.000 0.214 189 A C 1.867 179.487 177.584 0.060 0.000 1.195 189 A CA 1.488 53.554 52.037 0.047 0.000 0.611 189 A CB -0.705 18.317 19.000 0.037 0.000 0.835 189 A HN 0.570 nan 8.150 nan 0.000 0.443 190 E N -0.888 119.360 120.200 0.079 0.000 2.169 190 E HA -0.339 4.011 4.350 0.000 0.000 0.202 190 E C 2.212 178.892 176.600 0.133 0.000 1.016 190 E CA 1.860 58.325 56.400 0.108 0.000 0.817 190 E CB -0.121 29.676 29.700 0.162 0.000 0.736 190 E HN 0.794 nan 8.360 nan 0.000 0.462 191 Q N -0.340 119.558 119.800 0.164 0.000 2.096 191 Q HA -0.101 4.239 4.340 0.000 0.000 0.197 191 Q C 1.978 178.075 176.000 0.162 0.000 0.964 191 Q CA 1.696 57.645 55.803 0.244 0.000 0.838 191 Q CB 0.223 29.088 28.738 0.213 0.000 0.906 191 Q HN 0.169 nan 8.270 nan 0.000 0.444 192 T N 0.861 115.471 114.554 0.092 0.000 2.821 192 T HA -0.143 4.207 4.350 0.000 0.000 0.267 192 T C 1.527 176.238 174.700 0.019 0.000 1.046 192 T CA 1.295 63.431 62.100 0.059 0.000 1.139 192 T CB -0.174 68.721 68.868 0.045 0.000 0.871 192 T HN 0.286 nan 8.240 nan 0.000 0.454 193 K N 0.577 120.977 120.400 -0.001 0.000 2.001 193 K HA -0.181 4.139 4.320 0.000 0.000 0.223 193 K C 1.978 178.504 176.600 -0.123 0.000 1.055 193 K CA 1.678 57.936 56.287 -0.049 0.000 0.965 193 K CB -0.298 32.177 32.500 -0.043 0.000 0.730 193 K HN 0.156 nan 8.250 nan 0.000 0.449 194 L N -1.040 120.045 121.223 -0.230 0.000 2.127 194 L HA -0.036 4.305 4.340 0.000 0.000 0.203 194 L C 1.711 178.263 176.870 -0.530 0.000 1.080 194 L CA 1.281 55.802 54.840 -0.531 0.000 0.768 194 L CB -0.128 41.383 42.059 -0.914 0.000 0.924 194 L HN 0.282 nan 8.230 nan 0.000 0.444 195 Y N -2.727 117.585 120.300 0.020 0.000 2.445 195 Y HA 0.140 4.690 4.550 0.000 0.000 0.247 195 Y C 1.806 177.690 175.900 -0.025 0.000 1.129 195 Y CA 0.130 58.200 58.100 -0.051 0.000 1.251 195 Y CB 0.476 38.817 38.460 -0.198 0.000 1.176 195 Y HN 0.063 nan 8.280 nan 0.000 0.522 196 Q N 0.353 120.223 119.800 0.116 0.000 2.755 196 Q HA -0.256 4.084 4.340 0.000 0.000 0.190 196 Q C -0.925 175.123 176.000 0.080 0.000 2.840 196 Q CA 2.066 57.924 55.803 0.093 0.000 0.265 196 Q CB -1.548 27.260 28.738 0.118 0.000 0.240 196 Q HN 0.420 nan 8.270 nan 0.000 0.447 197 N N 1.725 120.466 118.700 0.069 0.000 2.488 197 N HA 0.221 4.961 4.740 0.000 0.000 0.274 197 N C -1.863 173.670 175.510 0.038 0.000 1.111 197 N CA -0.434 52.643 53.050 0.045 0.000 0.974 197 N CB 1.064 39.566 38.487 0.026 0.000 1.089 197 N HN 0.370 nan 8.380 nan 0.000 0.465 198 P HA -0.017 nan 4.420 nan 0.000 0.219 198 P C -0.244 177.078 177.300 0.038 0.000 1.154 198 P CA 0.924 64.051 63.100 0.046 0.000 0.826 198 P CB 0.208 31.934 31.700 0.043 0.000 0.795 199 T N 0.822 115.400 114.554 0.040 0.000 2.756 199 T HA 0.488 4.838 4.350 0.000 0.000 0.290 199 T C 0.163 174.898 174.700 0.058 0.000 0.985 199 T CA -0.502 61.627 62.100 0.048 0.000 0.955 199 T CB 1.106 70.008 68.868 0.057 0.000 0.930 199 T HN 0.163 nan 8.240 nan 0.000 0.451 200 T N 0.465 115.041 114.554 0.036 0.000 2.916 200 T HA 0.824 5.174 4.350 0.000 0.000 0.292 200 T C -1.037 173.718 174.700 0.091 0.000 1.064 200 T CA -0.952 61.142 62.100 -0.010 0.000 1.011 200 T CB 1.641 70.405 68.868 -0.173 0.000 1.152 200 T HN 0.738 nan 8.240 nan 0.000 0.510 201 Y N -1.178 119.104 120.300 -0.031 0.000 2.670 201 Y HA 0.806 5.356 4.550 0.000 0.000 0.334 201 Y C -1.877 174.025 175.900 0.004 0.000 1.185 201 Y CA -1.930 56.167 58.100 -0.005 0.000 1.053 201 Y CB 1.334 39.791 38.460 -0.005 0.000 1.298 201 Y HN 0.699 nan 8.280 nan 0.000 0.459 202 I N 2.608 123.295 120.570 0.195 0.000 2.542 202 I HA 0.270 4.440 4.170 0.000 0.000 0.278 202 I C -0.940 175.306 176.117 0.214 0.000 1.069 202 I CA -0.556 60.822 61.300 0.129 0.000 1.100 202 I CB 1.775 39.918 38.000 0.240 0.000 1.204 202 I HN 0.609 nan 8.210 nan 0.000 0.470 203 S N 5.254 121.095 115.700 0.235 0.000 2.452 203 S HA 0.478 4.949 4.470 0.000 0.000 0.284 203 S C -0.140 174.430 174.600 -0.051 0.000 1.171 203 S CA -0.572 57.692 58.200 0.107 0.000 1.064 203 S CB 1.335 64.608 63.200 0.122 0.000 0.967 203 S HN 0.460 nan 8.310 nan 0.000 0.484 204 V N 1.288 121.116 119.914 -0.143 0.000 2.656 204 V HA 1.052 5.172 4.120 0.000 0.000 0.307 204 V C -0.122 175.771 176.094 -0.335 0.000 1.051 204 V CA -0.503 61.548 62.300 -0.414 0.000 0.893 204 V CB 1.487 32.910 31.823 -0.666 0.000 0.999 204 V HN 0.845 nan 8.190 nan 0.000 0.426 205 G N 2.853 111.416 108.800 -0.395 0.000 2.711 205 G HA2 0.653 4.613 3.960 0.000 0.000 0.288 205 G HA3 0.653 4.613 3.960 0.000 0.000 0.288 205 G C -0.559 174.203 174.900 -0.230 0.000 1.451 205 G CA 0.149 45.103 45.100 -0.244 0.000 1.186 205 G HN 1.397 nan 8.290 nan 0.000 0.560 206 T N -1.515 112.941 114.554 -0.164 0.000 2.768 206 T HA 0.593 4.943 4.350 0.000 0.000 0.268 206 T C 2.091 176.749 174.700 -0.069 0.000 0.969 206 T CA 0.619 62.653 62.100 -0.110 0.000 1.008 206 T CB 0.963 69.783 68.868 -0.079 0.000 1.371 206 T HN 1.034 nan 8.240 nan 0.000 0.587 207 S N 0.314 115.989 115.700 -0.042 0.000 2.400 207 S HA -0.224 4.246 4.470 0.000 0.000 0.234 207 S C 1.897 176.482 174.600 -0.025 0.000 1.049 207 S CA 2.310 60.493 58.200 -0.028 0.000 1.039 207 S CB -1.663 61.530 63.200 -0.011 0.000 0.856 207 S HN 1.145 nan 8.310 nan 0.000 0.465 208 T N -2.046 112.494 114.554 -0.024 0.000 2.987 208 T HA 0.413 4.763 4.350 0.000 0.000 0.248 208 T C 0.657 175.338 174.700 -0.032 0.000 0.997 208 T CA -0.488 61.600 62.100 -0.020 0.000 1.013 208 T CB -0.466 68.399 68.868 -0.004 0.000 1.077 208 T HN 0.287 nan 8.240 nan 0.000 0.483 209 L N 2.305 123.501 121.223 -0.044 0.000 2.473 209 L HA 0.396 4.736 4.340 0.000 0.000 0.268 209 L C -0.122 176.707 176.870 -0.069 0.000 1.215 209 L CA -0.193 54.614 54.840 -0.055 0.000 0.823 209 L CB 0.502 42.519 42.059 -0.069 0.000 1.099 209 L HN 0.355 nan 8.230 nan 0.000 0.483 210 N N 2.701 121.364 118.700 -0.062 0.000 2.932 210 N HA 0.149 4.890 4.740 0.000 0.000 0.242 210 N C -1.585 173.891 175.510 -0.057 0.000 1.351 210 N CA -0.373 52.640 53.050 -0.063 0.000 0.785 210 N CB 1.188 39.645 38.487 -0.051 0.000 1.501 210 N HN 0.646 nan 8.380 nan 0.000 0.584 211 Q N 2.067 121.830 119.800 -0.060 0.000 2.375 211 Q HA 0.590 4.930 4.340 0.000 0.000 0.271 211 Q C -1.219 174.768 176.000 -0.022 0.000 1.074 211 Q CA -0.743 55.029 55.803 -0.052 0.000 0.808 211 Q CB 2.022 30.729 28.738 -0.051 0.000 1.327 211 Q HN 0.422 nan 8.270 nan 0.000 0.441 212 R N 4.068 124.563 120.500 -0.009 0.000 2.985 212 R HA 0.360 4.700 4.340 0.000 0.000 0.259 212 R C -2.145 174.189 176.300 0.056 0.000 1.815 212 R CA -0.171 55.954 56.100 0.041 0.000 1.278 212 R CB 0.612 30.908 30.300 -0.006 0.000 1.403 212 R HN 0.649 nan 8.270 nan 0.000 0.534 213 L N 5.089 126.364 121.223 0.087 0.000 2.265 213 L HA 0.535 4.875 4.340 0.000 0.000 0.289 213 L C -0.651 176.310 176.870 0.151 0.000 1.033 213 L CA -1.010 53.892 54.840 0.104 0.000 0.814 213 L CB 1.658 43.776 42.059 0.100 0.000 1.203 213 L HN 0.367 nan 8.230 nan 0.000 0.423 214 V N 6.351 126.342 119.914 0.129 0.000 2.509 214 V HA 0.359 4.479 4.120 0.000 0.000 0.284 214 V C -1.943 174.229 176.094 0.129 0.000 1.047 214 V CA -1.473 60.899 62.300 0.119 0.000 0.952 214 V CB 1.264 33.141 31.823 0.091 0.000 0.988 214 V HN 0.679 nan 8.190 nan 0.000 0.469 215 P HA 0.448 nan 4.420 nan 0.000 0.276 215 P C -0.907 176.439 177.300 0.077 0.000 1.252 215 P CA -0.658 62.573 63.100 0.219 0.000 0.802 215 P CB 0.609 32.408 31.700 0.166 0.000 1.035 216 R N 1.329 121.804 120.500 -0.043 0.000 2.388 216 R HA 0.472 4.812 4.340 0.000 0.000 0.314 216 R C -0.485 175.760 176.300 -0.091 0.000 0.959 216 R CA -0.540 55.487 56.100 -0.122 0.000 0.851 216 R CB 0.785 30.945 30.300 -0.233 0.000 1.168 216 R HN 0.446 nan 8.270 nan 0.000 0.472 217 I N 2.992 123.546 120.570 -0.026 0.000 2.363 217 I HA 0.306 4.476 4.170 0.000 0.000 0.292 217 I C 0.172 176.281 176.117 -0.013 0.000 1.075 217 I CA 0.180 61.478 61.300 -0.003 0.000 1.333 217 I CB 0.942 38.956 38.000 0.023 0.000 1.415 217 I HN 0.621 nan 8.210 nan 0.000 0.502 218 A N 4.429 127.240 122.820 -0.016 0.000 2.549 218 A HA 0.639 4.959 4.320 0.000 0.000 0.297 218 A C -0.308 177.276 177.584 0.001 0.000 1.061 218 A CA -0.534 51.495 52.037 -0.013 0.000 0.690 218 A CB 1.431 20.412 19.000 -0.032 0.000 1.287 218 A HN 0.479 nan 8.150 nan 0.000 0.402 219 T N 2.079 116.636 114.554 0.006 0.000 2.918 219 T HA 0.563 4.913 4.350 0.000 0.000 0.302 219 T C 0.235 174.940 174.700 0.008 0.000 1.045 219 T CA 0.240 62.347 62.100 0.012 0.000 1.114 219 T CB 0.025 68.900 68.868 0.012 0.000 0.965 219 T HN 0.818 nan 8.240 nan 0.000 0.540 220 R N 0.446 120.953 120.500 0.012 0.000 2.764 220 R HA 0.527 4.867 4.340 0.000 0.000 0.276 220 R C -0.655 175.651 176.300 0.011 0.000 1.021 220 R CA -1.020 55.085 56.100 0.009 0.000 0.870 220 R CB 0.434 30.739 30.300 0.009 0.000 1.293 220 R HN 0.500 nan 8.270 nan 0.000 0.469 221 S N 0.125 115.830 115.700 0.008 0.000 2.634 221 S HA 0.229 4.699 4.470 0.000 0.000 0.254 221 S C -0.261 174.340 174.600 0.002 0.000 1.299 221 S CA -0.450 57.752 58.200 0.005 0.000 0.974 221 S CB 0.179 63.381 63.200 0.003 0.000 1.001 221 S HN 0.402 nan 8.310 nan 0.000 0.584 222 K N -0.083 120.314 120.400 -0.005 0.000 2.435 222 K HA 0.744 5.064 4.320 0.000 0.000 0.251 222 K C -1.628 174.957 176.600 -0.024 0.000 0.954 222 K CA -0.728 55.549 56.287 -0.016 0.000 0.820 222 K CB 2.102 34.594 32.500 -0.014 0.000 1.292 222 K HN 0.487 nan 8.250 nan 0.000 0.436 223 V N -0.943 118.944 119.914 -0.045 0.000 2.924 223 V HA 0.372 4.492 4.120 0.000 0.000 0.300 223 V C -0.513 175.536 176.094 -0.076 0.000 1.227 223 V CA -1.194 61.079 62.300 -0.045 0.000 0.954 223 V CB 1.596 33.401 31.823 -0.031 0.000 1.055 223 V HN 0.832 nan 8.190 nan 0.000 0.429 224 N N 2.003 120.669 118.700 -0.057 0.000 2.678 224 N HA -0.154 4.586 4.740 0.000 0.000 0.249 224 N C 1.280 176.740 175.510 -0.083 0.000 1.119 224 N CA 2.763 55.775 53.050 -0.064 0.000 0.718 224 N CB -1.038 37.408 38.487 -0.070 0.000 1.060 224 N HN 2.173 nan 8.380 nan 0.000 0.552 225 G N -2.732 106.026 108.800 -0.071 0.000 2.349 225 G HA2 -0.293 3.667 3.960 0.000 0.000 0.213 225 G HA3 -0.293 3.667 3.960 0.000 0.000 0.213 225 G C -0.087 174.768 174.900 -0.076 0.000 1.044 225 G CA 0.232 45.295 45.100 -0.062 0.000 0.633 225 G HN 0.446 nan 8.290 nan 0.000 0.506 226 Q N 0.169 119.880 119.800 -0.150 0.000 2.235 226 Q HA 0.784 5.124 4.340 0.000 0.000 0.256 226 Q C 0.874 176.823 176.000 -0.085 0.000 0.951 226 Q CA 0.409 56.115 55.803 -0.162 0.000 0.890 226 Q CB 1.801 30.256 28.738 -0.472 0.000 1.279 226 Q HN 0.187 nan 8.270 nan 0.000 0.444 227 S N 0.385 116.087 115.700 0.003 0.000 2.506 227 S HA 0.298 4.768 4.470 0.000 0.000 0.219 227 S C 0.675 175.322 174.600 0.078 0.000 1.031 227 S CA 0.316 58.536 58.200 0.034 0.000 0.911 227 S CB 0.116 63.341 63.200 0.041 0.000 0.812 227 S HN 0.732 nan 8.310 nan 0.000 0.497 228 G N 1.367 110.262 108.800 0.158 0.000 2.616 228 G HA2 0.523 4.484 3.960 0.000 0.000 0.268 228 G HA3 0.523 4.484 3.960 0.000 0.000 0.268 228 G C -0.539 174.519 174.900 0.263 0.000 1.213 228 G CA -0.453 44.767 45.100 0.201 0.000 0.926 228 G HN 0.297 nan 8.290 nan 0.000 0.523 229 R N -0.614 119.999 120.500 0.188 0.000 2.808 229 R HA 0.419 4.759 4.340 0.000 0.000 0.272 229 R C -0.750 175.540 176.300 -0.016 0.000 0.995 229 R CA -0.892 55.335 56.100 0.213 0.000 0.917 229 R CB 1.959 32.352 30.300 0.154 0.000 1.217 229 R HN 0.412 nan 8.270 nan 0.000 0.471 230 M N 1.556 121.101 119.600 -0.092 0.000 2.114 230 M HA 0.337 4.817 4.480 0.000 0.000 0.332 230 M C -0.237 175.693 176.300 -0.617 0.000 1.014 230 M CA -0.411 54.577 55.300 -0.520 0.000 0.956 230 M CB 1.665 33.885 32.600 -0.633 0.000 1.551 230 M HN 0.479 nan 8.290 nan 0.000 0.427 231 E N 3.240 122.972 120.200 -0.781 0.000 2.115 231 E HA 0.478 4.828 4.350 0.000 0.000 0.282 231 E C -1.601 174.308 176.600 -1.151 0.000 0.987 231 E CA -0.277 55.678 56.400 -0.740 0.000 0.797 231 E CB 1.012 30.421 29.700 -0.485 0.000 1.086 231 E HN 0.413 nan 8.360 nan 0.000 0.397 232 F N 3.710 123.078 119.950 -0.970 0.000 2.432 232 F HA 0.506 5.033 4.527 0.000 0.000 0.329 232 F C -0.142 174.888 175.800 -1.284 0.000 1.076 232 F CA -0.443 56.893 58.000 -1.106 0.000 1.018 232 F CB 1.039 39.291 39.000 -1.245 0.000 1.201 232 F HN 0.409 nan 8.300 nan 0.000 0.489 233 F N 0.870 120.459 119.950 -0.603 0.000 2.640 233 F HA 0.553 5.080 4.527 0.000 0.000 0.324 233 F C -0.906 174.509 175.800 -0.642 0.000 1.077 233 F CA -0.990 56.561 58.000 -0.748 0.000 0.965 233 F CB 2.142 40.371 39.000 -1.285 0.000 1.351 233 F HN 0.468 nan 8.300 nan 0.000 0.487 234 W N -0.009 121.108 121.300 -0.305 0.000 3.248 234 W HA 0.693 5.353 4.660 0.000 0.000 0.311 234 W C -2.210 174.504 176.519 0.325 0.000 1.258 234 W CA -0.926 56.444 57.345 0.041 0.000 1.191 234 W CB 1.256 30.870 29.460 0.257 0.000 1.389 234 W HN 0.580 nan 8.180 nan 0.000 0.561 235 T N 1.681 116.710 114.554 0.791 0.000 2.843 235 T HA 0.591 4.941 4.350 0.000 0.000 0.302 235 T C -1.418 173.646 174.700 0.607 0.000 1.232 235 T CA -0.640 61.774 62.100 0.523 0.000 1.009 235 T CB 1.654 70.768 68.868 0.409 0.000 1.254 235 T HN 0.383 nan 8.240 nan 0.000 0.504 236 I N 3.548 124.392 120.570 0.456 0.000 2.330 236 I HA 0.362 4.532 4.170 0.000 0.000 0.286 236 I C -0.566 175.697 176.117 0.242 0.000 1.025 236 I CA -0.770 60.748 61.300 0.363 0.000 1.197 236 I CB 1.277 39.483 38.000 0.344 0.000 1.358 236 I HN 0.338 nan 8.210 nan 0.000 0.467 237 L N 7.684 129.039 121.223 0.221 0.000 2.313 237 L HA 0.292 4.632 4.340 0.000 0.000 0.282 237 L C 0.103 177.059 176.870 0.144 0.000 1.092 237 L CA 0.076 55.014 54.840 0.164 0.000 0.831 237 L CB 0.282 42.446 42.059 0.175 0.000 1.159 237 L HN 0.354 nan 8.230 nan 0.000 0.442 238 K N 6.410 126.875 120.400 0.109 0.000 2.118 238 K HA 0.458 4.778 4.320 0.000 0.000 0.264 238 K C -2.396 174.249 176.600 0.075 0.000 1.000 238 K CA -1.942 54.400 56.287 0.091 0.000 0.929 238 K CB 0.693 33.236 32.500 0.072 0.000 1.021 238 K HN 0.325 nan 8.250 nan 0.000 0.463 239 P HA -0.080 nan 4.420 nan 0.000 0.264 239 P C -0.723 176.594 177.300 0.029 0.000 1.173 239 P CA 0.789 63.919 63.100 0.051 0.000 0.761 239 P CB 0.289 32.015 31.700 0.044 0.000 0.794 240 N N -1.233 117.474 118.700 0.012 0.000 2.948 240 N HA -0.190 4.550 4.740 0.000 0.000 0.239 240 N C -0.300 175.201 175.510 -0.015 0.000 0.954 240 N CA 1.238 54.283 53.050 -0.008 0.000 0.941 240 N CB -1.792 36.693 38.487 -0.004 0.000 1.101 240 N HN 0.501 nan 8.380 nan 0.000 0.579 241 D N -0.012 120.387 120.400 -0.001 0.000 2.256 241 D HA 0.735 5.375 4.640 0.000 0.000 0.246 241 D C -0.191 176.104 176.300 -0.008 0.000 1.042 241 D CA -0.122 53.876 54.000 -0.003 0.000 0.841 241 D CB 1.447 42.257 40.800 0.016 0.000 1.223 241 D HN 0.299 nan 8.370 nan 0.000 0.470 242 A N 3.177 125.979 122.820 -0.030 0.000 2.240 242 A HA 0.725 5.045 4.320 0.000 0.000 0.292 242 A C -0.408 177.156 177.584 -0.033 0.000 1.121 242 A CA -0.616 51.401 52.037 -0.033 0.000 0.851 242 A CB 0.510 19.477 19.000 -0.055 0.000 1.167 242 A HN 0.669 nan 8.150 nan 0.000 0.503 243 I N 0.431 120.973 120.570 -0.047 0.000 2.590 243 I HA 0.265 4.435 4.170 0.000 0.000 0.283 243 I C -1.647 174.293 176.117 -0.294 0.000 1.154 243 I CA -0.492 60.692 61.300 -0.193 0.000 1.067 243 I CB 1.108 39.002 38.000 -0.175 0.000 1.243 243 I HN 0.642 nan 8.210 nan 0.000 0.451 244 N N 8.061 126.546 118.700 -0.358 0.000 2.501 244 N HA 0.358 5.098 4.740 0.000 0.000 0.245 244 N C -1.202 174.108 175.510 -0.332 0.000 0.974 244 N CA -0.339 52.571 53.050 -0.234 0.000 0.941 244 N CB 1.157 39.570 38.487 -0.124 0.000 1.122 244 N HN 0.305 nan 8.380 nan 0.000 0.507 245 F N 1.050 120.926 119.950 -0.123 0.000 2.371 245 F HA 0.295 4.822 4.527 0.000 0.000 0.329 245 F C 0.968 176.661 175.800 -0.179 0.000 1.107 245 F CA -0.363 57.517 58.000 -0.200 0.000 1.137 245 F CB 1.045 39.903 39.000 -0.236 0.000 1.214 245 F HN 0.378 nan 8.300 nan 0.000 0.536 246 E N 1.267 121.449 120.200 -0.030 0.000 2.415 246 E HA 0.408 4.758 4.350 0.000 0.000 0.302 246 E C -1.812 174.695 176.600 -0.154 0.000 0.907 246 E CA -0.334 56.045 56.400 -0.035 0.000 0.798 246 E CB 1.400 31.151 29.700 0.085 0.000 1.315 246 E HN 0.537 nan 8.360 nan 0.000 0.396 247 S N 3.071 118.582 115.700 -0.315 0.000 2.543 247 S HA 0.284 4.755 4.470 0.000 0.000 0.271 247 S C -0.761 173.641 174.600 -0.330 0.000 1.148 247 S CA -0.689 57.190 58.200 -0.535 0.000 0.914 247 S CB 0.895 63.821 63.200 -0.457 0.000 1.096 247 S HN 0.630 nan 8.310 nan 0.000 0.471 248 N N 2.537 120.922 118.700 -0.526 0.000 2.320 248 N HA 0.383 5.124 4.740 0.000 0.000 0.237 248 N C 0.281 175.525 175.510 -0.444 0.000 1.129 248 N CA 0.276 53.204 53.050 -0.204 0.000 0.854 248 N CB 0.520 38.922 38.487 -0.141 0.000 1.083 248 N HN 0.948 nan 8.380 nan 0.000 0.504 249 G N 0.140 108.562 108.800 -0.631 0.000 2.339 249 G HA2 0.168 4.128 3.960 0.000 0.000 0.302 249 G HA3 0.168 4.128 3.960 0.000 0.000 0.302 249 G C -0.878 173.613 174.900 -0.682 0.000 1.425 249 G CA -0.596 43.922 45.100 -0.971 0.000 0.899 249 G HN 0.076 nan 8.290 nan 0.000 0.619 250 N N -2.177 115.788 118.700 -1.224 0.000 2.708 250 N HA -0.201 4.539 4.740 0.000 0.000 0.251 250 N C -0.251 175.099 175.510 -0.266 0.000 1.123 250 N CA 1.621 54.046 53.050 -1.041 0.000 0.739 250 N CB -1.121 36.978 38.487 -0.647 0.000 1.113 250 N HN 0.899 nan 8.380 nan 0.000 0.561 251 F N 1.587 121.416 119.950 -0.201 0.000 2.404 251 F HA 0.497 5.024 4.527 0.000 0.000 0.354 251 F C -0.200 175.574 175.800 -0.044 0.000 1.122 251 F CA -1.436 56.527 58.000 -0.062 0.000 1.080 251 F CB 0.581 39.577 39.000 -0.007 0.000 1.131 251 F HN -0.066 nan 8.300 nan 0.000 0.471 252 I N 7.122 127.324 120.570 -0.613 0.000 2.313 252 I HA 0.313 4.483 4.170 0.000 0.000 0.286 252 I C 0.539 176.162 176.117 -0.824 0.000 1.091 252 I CA -0.473 60.472 61.300 -0.591 0.000 1.216 252 I CB -0.281 37.464 38.000 -0.424 0.000 1.434 252 I HN 0.665 nan 8.210 nan 0.000 0.487 253 A N 9.809 132.064 122.820 -0.941 0.000 2.332 253 A HA 0.719 5.040 4.320 0.000 0.000 0.258 253 A C -2.300 175.152 177.584 -0.220 0.000 1.087 253 A CA -1.031 50.534 52.037 -0.786 0.000 0.802 253 A CB -0.024 18.812 19.000 -0.274 0.000 1.042 253 A HN 0.429 nan 8.150 nan 0.000 0.489 254 P HA 0.233 nan 4.420 nan 0.000 0.281 254 P C -0.082 177.230 177.300 0.021 0.000 1.249 254 P CA -0.084 63.026 63.100 0.017 0.000 0.810 254 P CB 1.579 33.309 31.700 0.051 0.000 1.008 255 E N 1.091 121.301 120.200 0.017 0.000 2.206 255 E HA 0.030 4.380 4.350 0.000 0.000 0.195 255 E C -0.324 176.017 176.600 -0.432 0.000 0.935 255 E CA 0.332 56.629 56.400 -0.171 0.000 0.875 255 E CB 0.177 29.797 29.700 -0.133 0.000 0.841 255 E HN 0.432 nan 8.360 nan 0.000 0.477 256 Y N -0.425 119.792 120.300 -0.138 0.000 2.549 256 Y HA 0.679 5.229 4.550 0.000 0.000 0.339 256 Y C 0.091 175.813 175.900 -0.298 0.000 1.053 256 Y CA -0.784 57.161 58.100 -0.258 0.000 1.105 256 Y CB 1.973 40.222 38.460 -0.352 0.000 1.258 256 Y HN 0.010 nan 8.280 nan 0.000 0.478 257 A N 0.489 123.180 122.820 -0.215 0.000 2.443 257 A HA 0.847 5.167 4.320 0.000 0.000 0.278 257 A C -2.237 175.057 177.584 -0.483 0.000 1.252 257 A CA -0.747 51.156 52.037 -0.223 0.000 0.816 257 A CB 0.978 19.917 19.000 -0.102 0.000 1.369 257 A HN 0.681 nan 8.150 nan 0.000 0.446 258 Y N 0.465 120.674 120.300 -0.151 0.000 2.326 258 Y HA 0.368 4.918 4.550 0.000 0.000 0.329 258 Y C 0.051 175.940 175.900 -0.018 0.000 0.973 258 Y CA -0.419 57.517 58.100 -0.274 0.000 1.162 258 Y CB 1.996 39.907 38.460 -0.915 0.000 1.147 258 Y HN 0.509 nan 8.280 nan 0.000 0.456 259 K N 4.674 125.192 120.400 0.195 0.000 2.349 259 K HA 0.286 4.606 4.320 0.000 0.000 0.289 259 K C -0.633 176.173 176.600 0.344 0.000 1.064 259 K CA -0.156 56.263 56.287 0.219 0.000 0.947 259 K CB 0.557 33.138 32.500 0.136 0.000 1.007 259 K HN 0.564 nan 8.250 nan 0.000 0.478 260 I N 3.501 124.259 120.570 0.313 0.000 2.581 260 I HA -0.093 4.077 4.170 0.000 0.000 0.285 260 I C 0.885 177.044 176.117 0.070 0.000 1.129 260 I CA 0.289 61.711 61.300 0.202 0.000 1.397 260 I CB 0.613 38.707 38.000 0.156 0.000 1.399 260 I HN 0.427 nan 8.210 nan 0.000 0.537 261 V N 5.828 125.728 119.914 -0.023 0.000 3.382 261 V HA 0.283 4.403 4.120 0.000 0.000 0.296 261 V C 0.135 176.197 176.094 -0.052 0.000 1.529 261 V CA 0.184 62.463 62.300 -0.034 0.000 1.048 261 V CB 0.002 31.785 31.823 -0.067 0.000 0.878 261 V HN 0.623 nan 8.190 nan 0.000 0.442 262 K N 1.037 121.367 120.400 -0.117 0.000 2.592 262 K HA 0.414 4.734 4.320 0.000 0.000 0.265 262 K C -1.014 175.472 176.600 -0.189 0.000 1.006 262 K CA -0.187 56.022 56.287 -0.131 0.000 0.907 262 K CB 2.594 35.014 32.500 -0.134 0.000 1.309 262 K HN 0.155 nan 8.250 nan 0.000 0.452 263 K N -0.085 120.238 120.400 -0.128 0.000 2.247 263 K HA 0.736 5.056 4.320 0.000 0.000 0.264 263 K C 0.695 177.233 176.600 -0.104 0.000 1.034 263 K CA -0.232 55.985 56.287 -0.117 0.000 1.129 263 K CB 0.623 33.081 32.500 -0.069 0.000 1.646 263 K HN 0.702 nan 8.250 nan 0.000 0.738 264 G N 0.517 109.274 108.800 -0.073 0.000 2.848 264 G HA2 -0.185 3.775 3.960 0.000 0.000 0.246 264 G HA3 -0.185 3.775 3.960 0.000 0.000 0.246 264 G C -1.145 173.724 174.900 -0.052 0.000 1.374 264 G CA -0.133 44.933 45.100 -0.057 0.000 0.982 264 G HN 0.536 nan 8.290 nan 0.000 0.563 265 D N 0.577 120.951 120.400 -0.045 0.000 2.575 265 D HA 0.736 5.376 4.640 0.000 0.000 0.236 265 D C -0.005 176.309 176.300 0.024 0.000 1.075 265 D CA 0.770 54.761 54.000 -0.015 0.000 0.860 265 D CB 1.798 42.591 40.800 -0.012 0.000 1.475 265 D HN 0.973 nan 8.370 nan 0.000 0.474 266 S N 0.444 116.181 115.700 0.061 0.000 2.656 266 S HA 0.622 5.092 4.470 0.000 0.000 0.265 266 S C -1.619 173.044 174.600 0.104 0.000 1.110 266 S CA -0.534 57.758 58.200 0.152 0.000 0.821 266 S CB 1.117 64.483 63.200 0.275 0.000 1.099 266 S HN 0.342 nan 8.310 nan 0.000 0.471 267 T N 1.380 116.016 114.554 0.136 0.000 2.865 267 T HA 0.591 4.941 4.350 0.000 0.000 0.294 267 T C -0.827 173.903 174.700 0.049 0.000 1.119 267 T CA -0.752 61.388 62.100 0.067 0.000 1.007 267 T CB 1.069 69.963 68.868 0.043 0.000 1.225 267 T HN 0.650 nan 8.240 nan 0.000 0.515 268 I N 1.812 122.376 120.570 -0.009 0.000 2.287 268 I HA 0.311 4.481 4.170 0.000 0.000 0.290 268 I C -0.069 176.035 176.117 -0.022 0.000 1.069 268 I CA -0.377 60.889 61.300 -0.057 0.000 1.237 268 I CB 0.679 38.617 38.000 -0.104 0.000 1.418 268 I HN 0.442 nan 8.210 nan 0.000 0.481 269 M N 6.181 125.788 119.600 0.013 0.000 2.342 269 M HA 0.324 4.804 4.480 0.000 0.000 0.332 269 M C -0.127 176.162 176.300 -0.018 0.000 1.166 269 M CA -0.318 54.996 55.300 0.025 0.000 1.086 269 M CB 0.869 33.535 32.600 0.111 0.000 1.541 269 M HN 0.307 nan 8.290 nan 0.000 0.462 270 K N 2.637 123.020 120.400 -0.029 0.000 2.961 270 K HA 0.243 4.563 4.320 0.000 0.000 0.187 270 K C -0.950 175.617 176.600 -0.056 0.000 1.110 270 K CA -0.116 56.147 56.287 -0.041 0.000 0.968 270 K CB 0.890 33.373 32.500 -0.028 0.000 1.287 270 K HN 0.632 nan 8.250 nan 0.000 0.578 271 S N 0.206 115.874 115.700 -0.054 0.000 2.651 271 S HA 0.271 4.741 4.470 0.000 0.000 0.291 271 S C 0.703 175.277 174.600 -0.042 0.000 1.141 271 S CA -0.316 57.848 58.200 -0.061 0.000 1.027 271 S CB 1.390 64.556 63.200 -0.057 0.000 1.043 271 S HN 0.299 nan 8.310 nan 0.000 0.530 272 E N 1.277 121.455 120.200 -0.037 0.000 2.472 272 E HA 0.336 4.686 4.350 0.000 0.000 0.196 272 E C -0.041 176.552 176.600 -0.011 0.000 1.033 272 E CA 0.052 56.439 56.400 -0.022 0.000 0.886 272 E CB 0.008 29.698 29.700 -0.017 0.000 0.944 272 E HN 0.541 nan 8.360 nan 0.000 0.492 273 L N 0.477 121.695 121.223 -0.009 0.000 2.468 273 L HA 0.159 4.499 4.340 0.000 0.000 0.253 273 L C 0.663 177.546 176.870 0.021 0.000 1.237 273 L CA 0.027 54.871 54.840 0.007 0.000 0.823 273 L CB 0.362 42.426 42.059 0.009 0.000 1.124 273 L HN -0.041 nan 8.230 nan 0.000 0.504 274 E N -1.314 118.909 120.200 0.038 0.000 2.334 274 E HA 0.284 4.634 4.350 0.000 0.000 0.256 274 E C -1.343 175.329 176.600 0.119 0.000 0.958 274 E CA -0.702 55.740 56.400 0.069 0.000 0.821 274 E CB 0.852 30.587 29.700 0.059 0.000 1.269 274 E HN 0.204 nan 8.360 nan 0.000 0.413 275 Y N 0.140 120.436 120.300 -0.008 0.000 2.526 275 Y HA 0.358 4.908 4.550 0.000 0.000 0.330 275 Y C 1.115 177.018 175.900 0.005 0.000 1.156 275 Y CA 0.598 58.696 58.100 -0.003 0.000 1.419 275 Y CB 0.910 39.365 38.460 -0.009 0.000 1.250 275 Y HN 0.530 nan 8.280 nan 0.000 0.540 276 G N 4.257 112.801 108.800 -0.427 0.000 3.277 276 G HA2 -0.012 3.948 3.960 0.000 0.000 0.243 276 G HA3 -0.012 3.948 3.960 0.000 0.000 0.243 276 G C -0.354 174.266 174.900 -0.468 0.000 1.107 276 G CA -0.357 44.543 45.100 -0.332 0.000 0.771 276 G HN 0.825 nan 8.290 nan 0.000 0.544 277 N N 0.103 118.216 118.700 -0.978 0.000 2.584 277 N HA -0.173 4.567 4.740 0.000 0.000 0.291 277 N C 0.150 175.478 175.510 -0.302 0.000 1.203 277 N CA 1.359 54.030 53.050 -0.631 0.000 0.735 277 N CB -1.558 36.777 38.487 -0.253 0.000 0.936 277 N HN 0.650 nan 8.380 nan 0.000 0.549 278 c N -0.476 117.971 118.600 -0.255 0.000 3.293 278 c HA 0.748 5.318 4.570 0.000 0.000 0.362 278 c C -0.225 173.849 174.090 -0.026 0.000 1.539 278 c CA -1.142 55.124 56.329 -0.105 0.000 1.201 278 c CB 1.653 44.103 42.510 -0.099 0.000 1.770 278 c HN 0.686 nan 8.230 nan 0.000 0.440 279 N N -0.784 117.916 118.700 0.000 0.000 2.321 279 N HA 0.810 5.550 4.740 0.000 0.000 0.290 279 N C -1.232 174.290 175.510 0.019 0.000 1.212 279 N CA 0.322 53.391 53.050 0.031 0.000 0.767 279 N CB 2.488 40.994 38.487 0.032 0.000 1.494 279 N HN 1.201 nan 8.380 nan 0.000 0.479 280 T N -0.100 114.470 114.554 0.026 0.000 2.840 280 T HA 0.355 4.705 4.350 0.000 0.000 0.317 280 T C -0.712 173.988 174.700 -0.001 0.000 1.401 280 T CA -0.469 61.634 62.100 0.006 0.000 1.028 280 T CB 0.873 69.740 68.868 -0.002 0.000 1.317 280 T HN 0.532 nan 8.240 nan 0.000 0.495 281 K N 0.680 121.070 120.400 -0.016 0.000 2.374 281 K HA 0.418 4.738 4.320 0.000 0.000 0.196 281 K C 0.029 176.601 176.600 -0.047 0.000 1.023 281 K CA -0.112 56.161 56.287 -0.024 0.000 1.103 281 K CB 0.341 32.829 32.500 -0.021 0.000 0.848 281 K HN 0.481 nan 8.250 nan 0.000 0.528 282 c N 0.517 119.080 118.600 -0.062 0.000 3.006 282 c HA 0.458 5.028 4.570 0.000 0.000 0.359 282 c C -2.114 171.908 174.090 -0.113 0.000 1.103 282 c CA -0.556 55.716 56.329 -0.095 0.000 1.286 282 c CB 1.399 43.850 42.510 -0.097 0.000 1.694 282 c HN 0.370 nan 8.230 nan 0.000 0.511 283 Q N 2.429 122.132 119.800 -0.161 0.000 2.379 283 Q HA 0.837 5.177 4.340 0.000 0.000 0.278 283 Q C -0.634 175.261 176.000 -0.175 0.000 1.068 283 Q CA 0.036 55.733 55.803 -0.177 0.000 0.816 283 Q CB 2.315 30.889 28.738 -0.274 0.000 1.387 283 Q HN 1.107 nan 8.270 nan 0.000 0.413 284 T N -0.198 114.272 114.554 -0.140 0.000 2.896 284 T HA 0.566 4.916 4.350 0.000 0.000 0.297 284 T C -2.260 172.337 174.700 -0.172 0.000 1.108 284 T CA -1.917 60.107 62.100 -0.125 0.000 1.004 284 T CB 1.554 70.381 68.868 -0.068 0.000 1.159 284 T HN 0.410 nan 8.240 nan 0.000 0.499 285 P HA -0.009 nan 4.420 nan 0.000 0.219 285 P C 1.016 178.154 177.300 -0.271 0.000 1.144 285 P CA 1.266 64.207 63.100 -0.265 0.000 0.806 285 P CB -0.045 31.392 31.700 -0.439 0.000 0.771 286 M N -2.037 117.360 119.600 -0.338 0.000 2.419 286 M HA 0.312 4.792 4.480 0.000 0.000 0.252 286 M C 0.400 176.409 176.300 -0.485 0.000 1.143 286 M CA -0.037 55.030 55.300 -0.388 0.000 0.985 286 M CB 0.550 32.871 32.600 -0.465 0.000 1.489 286 M HN -0.081 nan 8.290 nan 0.000 0.484 287 G N 0.448 109.090 108.800 -0.263 0.000 2.362 287 G HA2 0.252 4.212 3.960 0.000 0.000 0.656 287 G HA3 0.252 4.212 3.960 0.000 0.000 0.656 287 G C -1.312 173.548 174.900 -0.067 0.000 1.376 287 G CA -0.688 44.347 45.100 -0.108 0.000 0.971 287 G HN 0.314 nan 8.290 nan 0.000 0.636 288 A N -0.047 122.769 122.820 -0.006 0.000 2.332 288 A HA 0.798 5.119 4.320 0.000 0.000 0.258 288 A C 0.520 178.108 177.584 0.007 0.000 1.087 288 A CA -0.128 51.898 52.037 -0.018 0.000 0.802 288 A CB 0.235 19.231 19.000 -0.008 0.000 1.042 288 A HN 1.164 nan 8.150 nan 0.000 0.489 289 I N 0.815 121.368 120.570 -0.030 0.000 2.493 289 I HA 0.247 4.417 4.170 0.000 0.000 0.298 289 I C 0.078 176.182 176.117 -0.021 0.000 0.998 289 I CA -0.608 60.679 61.300 -0.021 0.000 1.137 289 I CB 1.837 39.785 38.000 -0.088 0.000 1.310 289 I HN 0.687 nan 8.210 nan 0.000 0.445 290 N N 3.926 122.625 118.700 -0.002 0.000 2.839 290 N HA 0.068 4.808 4.740 0.000 0.000 0.314 290 N C -0.523 174.988 175.510 0.000 0.000 1.449 290 N CA -0.333 52.716 53.050 -0.001 0.000 1.050 290 N CB 0.252 38.743 38.487 0.005 0.000 1.364 290 N HN 0.653 nan 8.380 nan 0.000 0.512 291 S N -0.996 114.699 115.700 -0.009 0.000 2.525 291 S HA 0.423 4.893 4.470 0.000 0.000 0.278 291 S C 0.624 175.226 174.600 0.003 0.000 1.234 291 S CA -0.487 57.712 58.200 -0.001 0.000 1.058 291 S CB 1.536 64.724 63.200 -0.020 0.000 0.983 291 S HN 0.193 nan 8.310 nan 0.000 0.495 292 S N 2.468 118.178 115.700 0.017 0.000 2.554 292 S HA 0.287 4.757 4.470 0.000 0.000 0.227 292 S C 0.601 175.218 174.600 0.027 0.000 1.050 292 S CA -0.356 57.854 58.200 0.017 0.000 0.927 292 S CB -0.065 63.147 63.200 0.019 0.000 0.859 292 S HN 0.689 nan 8.310 nan 0.000 0.494 293 M N 2.418 122.046 119.600 0.048 0.000 2.247 293 M HA 0.254 4.734 4.480 0.000 0.000 0.326 293 M C -1.826 174.517 176.300 0.072 0.000 1.134 293 M CA -1.856 53.492 55.300 0.079 0.000 1.136 293 M CB -0.126 32.542 32.600 0.113 0.000 1.454 293 M HN -0.134 nan 8.290 nan 0.000 0.467 294 P HA 0.079 nan 4.420 nan 0.000 0.233 294 P C -0.579 176.522 177.300 -0.331 0.000 1.167 294 P CA 1.084 64.130 63.100 -0.091 0.000 0.770 294 P CB 0.179 31.861 31.700 -0.030 0.000 0.837 295 F N -0.866 119.126 119.950 0.070 0.000 2.643 295 F HA 0.485 5.012 4.527 0.000 0.000 0.314 295 F C 0.543 176.433 175.800 0.151 0.000 1.096 295 F CA -0.794 57.250 58.000 0.073 0.000 0.953 295 F CB 1.358 40.350 39.000 -0.014 0.000 1.345 295 F HN -0.109 nan 8.300 nan 0.000 0.468 296 H N -1.733 117.458 119.070 0.202 0.000 2.960 296 H HA 0.489 5.045 4.556 0.000 0.000 0.323 296 H C -1.464 173.886 175.328 0.037 0.000 1.326 296 H CA -1.080 55.046 56.048 0.130 0.000 1.124 296 H CB 1.603 31.455 29.762 0.149 0.000 1.853 296 H HN 0.565 nan 8.280 nan 0.000 0.536 297 N N 0.265 118.970 118.700 0.008 0.000 2.387 297 N HA 0.175 4.915 4.740 0.000 0.000 0.259 297 N C -0.246 175.402 175.510 0.229 0.000 1.369 297 N CA -0.181 52.789 53.050 -0.133 0.000 0.867 297 N CB 0.578 38.989 38.487 -0.127 0.000 1.341 297 N HN 0.474 nan 8.380 nan 0.000 0.495 298 I N -0.017 120.855 120.570 0.504 0.000 2.277 298 I HA 0.015 4.185 4.170 0.000 0.000 0.243 298 I C 0.248 176.633 176.117 0.447 0.000 1.094 298 I CA 1.057 62.629 61.300 0.453 0.000 1.393 298 I CB -0.038 38.215 38.000 0.422 0.000 1.078 298 I HN 0.369 nan 8.210 nan 0.000 0.417 299 H N -1.219 118.066 119.070 0.358 0.000 3.041 299 H HA 0.086 4.642 4.556 0.000 0.000 0.293 299 H C -2.447 172.629 175.328 -0.420 0.000 1.166 299 H CA -0.959 55.094 56.048 0.008 0.000 1.529 299 H CB 1.315 31.065 29.762 -0.021 0.000 2.050 299 H HN -0.321 nan 8.280 nan 0.000 0.505 300 P HA -0.108 nan 4.420 nan 0.000 0.214 300 P C 0.196 177.194 177.300 -0.503 0.000 1.162 300 P CA 0.888 63.218 63.100 -1.282 0.000 0.879 300 P CB 0.353 31.453 31.700 -0.999 0.000 0.786 301 L N 0.633 121.652 121.223 -0.339 0.000 2.536 301 L HA 0.141 4.481 4.340 0.000 0.000 0.282 301 L C 0.850 177.752 176.870 0.053 0.000 1.174 301 L CA 0.613 55.429 54.840 -0.040 0.000 0.989 301 L CB -0.944 41.150 42.059 0.057 0.000 1.311 301 L HN -0.119 nan 8.230 nan 0.000 0.455 302 T N 3.890 118.442 114.554 -0.002 0.000 2.944 302 T HA 0.829 5.179 4.350 0.000 0.000 0.284 302 T C -0.157 174.503 174.700 -0.066 0.000 1.010 302 T CA -0.359 61.730 62.100 -0.018 0.000 1.025 302 T CB 1.455 70.335 68.868 0.019 0.000 1.079 302 T HN 0.441 nan 8.240 nan 0.000 0.516 303 I N -1.751 118.745 120.570 -0.124 0.000 2.913 303 I HA 0.894 5.064 4.170 0.000 0.000 0.302 303 I C -0.101 175.930 176.117 -0.143 0.000 1.246 303 I CA -0.746 60.474 61.300 -0.133 0.000 1.010 303 I CB 1.975 39.871 38.000 -0.173 0.000 1.259 303 I HN 0.913 nan 8.210 nan 0.000 0.434 304 G N 2.918 111.659 108.800 -0.099 0.000 2.384 304 G HA2 -0.078 3.882 3.960 0.000 0.000 0.668 304 G HA3 -0.078 3.882 3.960 0.000 0.000 0.668 304 G C -1.154 173.713 174.900 -0.056 0.000 1.280 304 G CA -0.577 44.476 45.100 -0.079 0.000 0.992 304 G HN 1.062 nan 8.290 nan 0.000 0.512 305 E N -0.077 120.095 120.200 -0.046 0.000 1.814 305 E HA 0.451 4.801 4.350 0.000 0.000 0.264 305 E C 0.262 176.835 176.600 -0.044 0.000 1.179 305 E CA -0.372 56.005 56.400 -0.038 0.000 0.972 305 E CB -0.480 29.202 29.700 -0.030 0.000 1.077 305 E HN 0.618 nan 8.360 nan 0.000 0.417 306 c N 3.952 122.525 118.600 -0.045 0.000 2.407 306 c HA 0.522 5.092 4.570 0.000 0.000 0.366 306 c C -1.866 172.207 174.090 -0.030 0.000 1.213 306 c CA -1.591 54.704 56.329 -0.058 0.000 2.011 306 c CB 0.829 43.294 42.510 -0.076 0.000 2.306 306 c HN 0.643 nan 8.230 nan 0.000 0.527 307 P HA 0.107 nan 4.420 nan 0.000 0.272 307 P C -0.938 176.443 177.300 0.135 0.000 1.243 307 P CA 0.170 63.298 63.100 0.047 0.000 0.803 307 P CB 0.330 32.114 31.700 0.141 0.000 0.974 308 K N 0.531 120.959 120.400 0.047 0.000 2.270 308 K HA 0.308 4.628 4.320 0.000 0.000 0.255 308 K C -0.882 175.763 176.600 0.075 0.000 0.936 308 K CA -0.664 55.639 56.287 0.026 0.000 0.809 308 K CB 0.996 33.394 32.500 -0.170 0.000 1.131 308 K HN 0.453 nan 8.250 nan 0.000 0.427 309 Y N 2.550 122.812 120.300 -0.063 0.000 2.327 309 Y HA 0.349 4.899 4.550 0.000 0.000 0.336 309 Y C -0.178 175.666 175.900 -0.094 0.000 1.035 309 Y CA -0.507 57.415 58.100 -0.298 0.000 1.165 309 Y CB 0.740 39.022 38.460 -0.297 0.000 1.181 309 Y HN 0.362 nan 8.280 nan 0.000 0.494 310 V N 3.475 122.975 119.914 -0.690 0.000 3.074 310 V HA 0.479 4.599 4.120 0.000 0.000 0.314 310 V C -0.349 175.280 176.094 -0.775 0.000 1.117 310 V CA -1.191 60.796 62.300 -0.523 0.000 1.014 310 V CB 1.993 33.723 31.823 -0.154 0.000 1.057 310 V HN 0.773 nan 8.190 nan 0.000 0.438 311 K N 0.400 120.554 120.400 -0.410 0.000 2.708 311 K HA 0.395 4.715 4.320 0.000 0.000 0.219 311 K C 0.150 176.639 176.600 -0.186 0.000 1.068 311 K CA 0.051 56.173 56.287 -0.276 0.000 1.212 311 K CB 0.549 32.986 32.500 -0.105 0.000 0.978 311 K HN 0.496 nan 8.250 nan 0.000 0.475 312 S N 0.541 116.112 115.700 -0.216 0.000 2.593 312 S HA 0.281 4.751 4.470 0.000 0.000 0.297 312 S C 0.416 174.948 174.600 -0.114 0.000 1.112 312 S CA -0.888 57.220 58.200 -0.153 0.000 1.043 312 S CB 1.254 64.343 63.200 -0.185 0.000 1.054 312 S HN 0.348 nan 8.310 nan 0.000 0.516 313 N N 1.411 120.062 118.700 -0.082 0.000 2.415 313 N HA 0.115 4.855 4.740 0.000 0.000 0.176 313 N C 0.109 175.587 175.510 -0.054 0.000 1.042 313 N CA 0.481 53.498 53.050 -0.054 0.000 0.902 313 N CB 0.175 38.639 38.487 -0.039 0.000 0.986 313 N HN 0.382 nan 8.380 nan 0.000 0.447 314 R N 0.558 121.013 120.500 -0.075 0.000 2.678 314 R HA 0.211 4.551 4.340 0.000 0.000 0.267 314 R C -2.232 174.009 176.300 -0.099 0.000 1.173 314 R CA -0.417 55.642 56.100 -0.068 0.000 1.061 314 R CB 0.135 30.404 30.300 -0.051 0.000 1.262 314 R HN -0.027 nan 8.270 nan 0.000 0.427 315 L N 4.799 125.958 121.223 -0.108 0.000 2.573 315 L HA 0.473 4.813 4.340 0.000 0.000 0.260 315 L C -1.569 175.242 176.870 -0.099 0.000 0.997 315 L CA -0.434 54.316 54.840 -0.150 0.000 0.890 315 L CB 1.971 43.871 42.059 -0.265 0.000 1.179 315 L HN 0.336 nan 8.230 nan 0.000 0.439 316 V N 4.507 124.379 119.914 -0.071 0.000 2.638 316 V HA 0.503 4.623 4.120 0.000 0.000 0.306 316 V C -0.616 175.459 176.094 -0.031 0.000 1.052 316 V CA -0.614 61.663 62.300 -0.039 0.000 0.885 316 V CB 2.597 34.405 31.823 -0.025 0.000 0.999 316 V HN 0.469 nan 8.190 nan 0.000 0.424 317 L N 4.138 125.352 121.223 -0.014 0.000 2.298 317 L HA 0.748 5.088 4.340 0.000 0.000 0.284 317 L C 0.550 177.425 176.870 0.010 0.000 1.013 317 L CA -0.578 54.258 54.840 -0.007 0.000 0.824 317 L CB 1.464 43.523 42.059 0.001 0.000 1.221 317 L HN 0.831 nan 8.230 nan 0.000 0.418 318 A N 2.571 125.396 122.820 0.009 0.000 2.520 318 A HA 0.358 4.678 4.320 0.000 0.000 0.245 318 A C 0.961 178.564 177.584 0.032 0.000 1.072 318 A CA 0.429 52.480 52.037 0.024 0.000 0.761 318 A CB 0.209 19.219 19.000 0.016 0.000 1.004 318 A HN 0.859 nan 8.150 nan 0.000 0.499 319 T N -0.094 114.493 114.554 0.055 0.000 2.958 319 T HA 0.432 4.782 4.350 0.000 0.000 0.256 319 T C 0.923 175.660 174.700 0.062 0.000 0.983 319 T CA 0.614 62.744 62.100 0.049 0.000 0.924 319 T CB 0.058 68.953 68.868 0.044 0.000 1.136 319 T HN 0.989 nan 8.240 nan 0.000 0.506 320 G N 1.244 110.119 108.800 0.124 0.000 3.008 320 G HA2 0.730 4.690 3.960 0.000 0.000 0.181 320 G HA3 0.730 4.690 3.960 0.000 0.000 0.181 320 G C -0.950 174.026 174.900 0.126 0.000 1.309 320 G CA -1.166 44.032 45.100 0.164 0.000 1.009 320 G HN 0.369 nan 8.290 nan 0.000 0.584 321 L N 0.161 121.484 121.223 0.166 0.000 2.352 321 L HA 0.504 4.844 4.340 0.000 0.000 0.269 321 L C 0.541 177.458 176.870 0.079 0.000 1.034 321 L CA -0.969 53.932 54.840 0.101 0.000 0.806 321 L CB 1.284 43.435 42.059 0.152 0.000 1.244 321 L HN 0.339 nan 8.230 nan 0.000 0.447 322 R N 1.469 121.988 120.500 0.032 0.000 2.583 322 R HA -0.027 4.313 4.340 0.000 0.000 0.274 322 R C -0.316 176.032 176.300 0.079 0.000 0.998 322 R CA 0.049 56.170 56.100 0.035 0.000 1.081 322 R CB 0.031 30.336 30.300 0.008 0.000 0.940 322 R HN 0.503 nan 8.270 nan 0.000 0.413 323 N N -0.034 118.694 118.700 0.046 0.000 2.681 323 N HA 0.078 4.818 4.740 0.000 0.000 0.311 323 N C -0.844 174.679 175.510 0.021 0.000 1.303 323 N CA -0.533 52.532 53.050 0.025 0.000 0.926 323 N CB 0.883 39.359 38.487 -0.018 0.000 1.136 323 N HN 0.511 nan 8.380 nan 0.000 0.592 324 S N 0.557 116.247 115.700 -0.017 0.000 2.481 324 S HA 0.336 4.806 4.470 0.000 0.000 0.282 324 S C -2.088 172.503 174.600 -0.013 0.000 1.243 324 S CA -0.900 57.282 58.200 -0.030 0.000 1.078 324 S CB -0.301 62.862 63.200 -0.061 0.000 0.916 324 S HN 0.358 nan 8.310 nan 0.000 0.495 325 P HA 0.363 nan 4.420 nan 0.000 0.289 325 P C -0.051 177.229 177.300 -0.033 0.000 1.299 325 P CA -0.553 62.541 63.100 -0.010 0.000 0.766 325 P CB 0.155 31.860 31.700 0.009 0.000 1.226 326 Q N 0.000 119.784 119.800 -0.027 0.000 2.315 326 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 326 Q CA 0.000 55.785 55.803 -0.029 0.000 1.022 326 Q CB 0.000 28.713 28.738 -0.042 0.000 1.108 326 Q HN 0.000 nan 8.270 nan 0.000 0.481