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_C 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 0.000 176.601 176.600 0.001 0.000 1.382 4 E CA 0.000 56.401 56.400 0.001 0.000 0.976 4 E CB 0.000 29.700 29.700 0.001 0.000 0.812 5 D N 2.073 122.473 120.400 0.001 0.000 2.389 5 D HA 0.285 4.925 4.640 -0.000 0.000 0.247 5 D C -0.065 176.237 176.300 0.002 0.000 1.128 5 D CA 0.487 54.487 54.000 0.002 0.000 0.884 5 D CB 1.078 41.879 40.800 0.002 0.000 1.194 5 D HN 0.264 nan 8.370 nan 0.000 0.441 6 Q N 0.606 120.408 119.800 0.002 0.000 2.648 6 Q HA 0.714 5.054 4.340 -0.000 0.000 0.300 6 Q C -1.445 174.557 176.000 0.004 0.000 0.954 6 Q CA -1.012 54.793 55.803 0.003 0.000 0.757 6 Q CB 2.002 30.741 28.738 0.003 0.000 1.482 6 Q HN 0.463 nan 8.270 nan 0.000 0.437 7 I N 0.660 121.233 120.570 0.005 0.000 2.692 7 I HA 0.644 4.814 4.170 -0.000 0.000 0.293 7 I C -1.516 174.607 176.117 0.009 0.000 1.200 7 I CA -0.684 60.620 61.300 0.007 0.000 1.036 7 I CB 1.594 39.598 38.000 0.008 0.000 1.258 7 I HN 1.017 nan 8.210 nan 0.000 0.421 8 C N 6.297 125.603 119.300 0.010 0.000 2.771 8 C HA 0.679 5.139 4.460 -0.000 0.000 0.333 8 C C -0.434 174.569 174.990 0.021 0.000 1.267 8 C CA -0.847 58.180 59.018 0.015 0.000 1.721 8 C CB 1.435 29.181 27.740 0.010 0.000 2.222 8 C HN 0.430 nan 8.230 nan 0.000 0.485 9 I N 1.715 122.305 120.570 0.032 0.000 2.441 9 I HA 0.738 4.908 4.170 -0.000 0.000 0.295 9 I C 0.493 176.651 176.117 0.068 0.000 0.994 9 I CA 0.292 61.621 61.300 0.048 0.000 1.144 9 I CB 0.627 38.657 38.000 0.051 0.000 1.314 9 I HN 1.011 nan 8.210 nan 0.000 0.445 10 G N 5.023 113.874 108.800 0.084 0.000 2.687 10 G HA2 0.719 4.679 3.960 -0.000 0.000 0.291 10 G HA3 0.719 4.679 3.960 -0.000 0.000 0.291 10 G C -1.869 173.137 174.900 0.177 0.000 1.420 10 G CA -0.507 44.644 45.100 0.086 0.000 0.796 10 G HN 0.576 nan 8.290 nan 0.000 0.485 11 Y N -2.077 118.253 120.300 0.049 0.000 2.669 11 Y HA 0.796 5.346 4.550 -0.000 0.000 0.335 11 Y C -0.184 175.787 175.900 0.117 0.000 1.116 11 Y CA -1.528 56.619 58.100 0.078 0.000 1.081 11 Y CB 0.987 39.485 38.460 0.064 0.000 1.297 11 Y HN 0.716 nan 8.280 nan 0.000 0.484 12 H N 0.983 120.154 119.070 0.169 0.000 2.607 12 H HA 0.731 5.287 4.556 -0.000 0.000 0.367 12 H C -1.120 174.232 175.328 0.040 0.000 1.181 12 H CA 0.069 56.165 56.048 0.081 0.000 1.402 12 H CB 1.128 30.974 29.762 0.140 0.000 1.474 12 H HN 0.986 nan 8.280 nan 0.000 0.596 13 A N 3.655 126.016 122.820 -0.765 0.000 2.488 13 A HA 0.517 4.837 4.320 -0.000 0.000 0.298 13 A C -1.253 175.850 177.584 -0.802 0.000 1.044 13 A CA -0.660 51.022 52.037 -0.591 0.000 0.693 13 A CB 1.135 19.955 19.000 -0.300 0.000 1.272 13 A HN 0.957 nan 8.150 nan 0.000 0.402 14 N N 0.185 118.602 118.700 -0.471 0.000 2.647 14 N HA 0.419 5.159 4.740 -0.000 0.000 0.266 14 N C -1.294 174.123 175.510 -0.156 0.000 1.373 14 N CA -0.936 51.964 53.050 -0.251 0.000 0.807 14 N CB 0.411 38.820 38.487 -0.130 0.000 1.513 14 N HN 0.444 nan 8.380 nan 0.000 0.505 15 N N -0.331 118.310 118.700 -0.098 0.000 2.400 15 N HA 0.183 4.923 4.740 -0.000 0.000 0.278 15 N C -1.130 174.333 175.510 -0.078 0.000 1.247 15 N CA -0.076 52.930 53.050 -0.073 0.000 0.970 15 N CB 0.061 38.520 38.487 -0.047 0.000 1.312 15 N HN 0.453 nan 8.380 nan 0.000 0.488 16 S N 0.690 116.338 115.700 -0.086 0.000 2.557 16 S HA 0.394 4.864 4.470 -0.000 0.000 0.291 16 S C 0.439 175.006 174.600 -0.055 0.000 1.116 16 S CA -0.734 57.418 58.200 -0.080 0.000 0.992 16 S CB 1.211 64.340 63.200 -0.119 0.000 1.028 16 S HN 0.557 nan 8.310 nan 0.000 0.484 17 T N 1.997 116.527 114.554 -0.040 0.000 3.107 17 T HA 0.137 4.487 4.350 -0.000 0.000 0.249 17 T C 0.264 174.950 174.700 -0.024 0.000 1.096 17 T CA 0.127 62.210 62.100 -0.029 0.000 1.012 17 T CB -0.010 68.844 68.868 -0.022 0.000 0.977 17 T HN 0.540 nan 8.240 nan 0.000 0.527 18 E N 3.147 123.330 120.200 -0.028 0.000 2.351 18 E HA 0.115 4.465 4.350 -0.000 0.000 0.266 18 E C 0.307 176.898 176.600 -0.015 0.000 1.031 18 E CA 0.018 56.407 56.400 -0.019 0.000 0.911 18 E CB 0.328 30.018 29.700 -0.017 0.000 0.986 18 E HN 0.556 nan 8.360 nan 0.000 0.446 19 Q N 1.137 120.930 119.800 -0.012 0.000 2.413 19 Q HA 0.661 5.001 4.340 -0.000 0.000 0.276 19 Q C -0.707 175.287 176.000 -0.010 0.000 1.099 19 Q CA -0.976 54.821 55.803 -0.010 0.000 0.814 19 Q CB 1.962 30.692 28.738 -0.012 0.000 1.379 19 Q HN 0.338 nan 8.270 nan 0.000 0.436 20 V N -2.065 117.843 119.914 -0.010 0.000 3.119 20 V HA 0.697 4.817 4.120 -0.000 0.000 0.311 20 V C -1.324 174.760 176.094 -0.016 0.000 1.259 20 V CA -0.748 61.544 62.300 -0.014 0.000 1.067 20 V CB 2.159 33.976 31.823 -0.009 0.000 1.123 20 V HN 0.884 nan 8.190 nan 0.000 0.463 21 D N -0.081 120.307 120.400 -0.020 0.000 2.493 21 D HA 0.831 5.471 4.640 -0.000 0.000 0.239 21 D C -0.371 175.916 176.300 -0.021 0.000 1.049 21 D CA 0.128 54.115 54.000 -0.021 0.000 1.008 21 D CB 2.141 42.926 40.800 -0.025 0.000 1.398 21 D HN 1.175 nan 8.370 nan 0.000 0.513 22 T N -3.017 111.526 114.554 -0.019 0.000 2.812 22 T HA 0.382 4.732 4.350 -0.000 0.000 0.294 22 T C 1.130 175.819 174.700 -0.018 0.000 1.159 22 T CA -0.707 61.382 62.100 -0.019 0.000 1.008 22 T CB 0.711 69.570 68.868 -0.016 0.000 1.289 22 T HN 0.179 nan 8.240 nan 0.000 0.514 23 I N -0.087 120.473 120.570 -0.017 0.000 2.315 23 I HA -0.117 4.053 4.170 -0.000 0.000 0.251 23 I C 1.958 178.067 176.117 -0.014 0.000 1.125 23 I CA 1.872 63.163 61.300 -0.016 0.000 1.392 23 I CB -0.426 37.566 38.000 -0.014 0.000 1.065 23 I HN 0.666 nan 8.210 nan 0.000 0.424 24 M N -1.268 118.324 119.600 -0.013 0.000 2.337 24 M HA 0.140 4.620 4.480 -0.000 0.000 0.256 24 M C 0.094 176.387 176.300 -0.011 0.000 1.075 24 M CA 0.253 55.546 55.300 -0.012 0.000 1.024 24 M CB 0.931 33.524 32.600 -0.011 0.000 1.429 24 M HN 0.013 nan 8.290 nan 0.000 0.497 25 E N 0.918 121.110 120.200 -0.012 0.000 2.311 25 E HA 0.260 4.610 4.350 -0.000 0.000 0.281 25 E C -1.380 175.213 176.600 -0.013 0.000 0.905 25 E CA -0.353 56.040 56.400 -0.012 0.000 0.778 25 E CB 2.337 32.030 29.700 -0.011 0.000 1.240 25 E HN -0.055 nan 8.360 nan 0.000 0.410 26 K N 2.636 123.029 120.400 -0.012 0.000 2.118 26 K HA 0.337 4.657 4.320 -0.000 0.000 0.254 26 K C -0.496 176.096 176.600 -0.012 0.000 0.961 26 K CA -0.274 56.005 56.287 -0.013 0.000 0.876 26 K CB 0.684 33.175 32.500 -0.014 0.000 1.077 26 K HN 0.525 nan 8.250 nan 0.000 0.440 27 N N 0.925 119.618 118.700 -0.013 0.000 2.714 27 N HA -0.151 4.589 4.740 -0.000 0.000 0.253 27 N C -1.219 174.285 175.510 -0.010 0.000 1.024 27 N CA 0.690 53.733 53.050 -0.012 0.000 0.726 27 N CB -1.533 36.947 38.487 -0.011 0.000 0.908 27 N HN 0.268 nan 8.380 nan 0.000 0.542 28 V N 1.127 121.036 119.914 -0.009 0.000 2.387 28 V HA 0.078 4.198 4.120 -0.000 0.000 0.260 28 V C 1.075 177.166 176.094 -0.005 0.000 1.054 28 V CA -0.261 62.035 62.300 -0.006 0.000 0.967 28 V CB 0.722 32.541 31.823 -0.006 0.000 1.036 28 V HN 0.286 nan 8.190 nan 0.000 0.481 29 T N 5.473 120.024 114.554 -0.006 0.000 2.946 29 T HA 0.329 4.679 4.350 -0.000 0.000 0.311 29 T C 0.057 174.755 174.700 -0.004 0.000 1.063 29 T CA 0.042 62.136 62.100 -0.009 0.000 1.139 29 T CB 0.720 69.580 68.868 -0.013 0.000 0.994 29 T HN 0.761 nan 8.240 nan 0.000 0.547 30 V N -0.066 119.844 119.914 -0.007 0.000 3.049 30 V HA 0.573 4.693 4.120 -0.000 0.000 0.309 30 V C 1.130 177.207 176.094 -0.029 0.000 1.148 30 V CA -0.675 61.628 62.300 0.004 0.000 0.990 30 V CB 1.346 33.185 31.823 0.025 0.000 1.039 30 V HN 0.864 nan 8.190 nan 0.000 0.430 31 T N -1.125 113.416 114.554 -0.022 0.000 2.881 31 T HA 0.042 4.392 4.350 -0.000 0.000 0.270 31 T C 0.474 174.885 174.700 -0.482 0.000 1.068 31 T CA 1.787 63.783 62.100 -0.173 0.000 1.131 31 T CB -0.582 68.308 68.868 0.037 0.000 0.871 31 T HN 0.944 nan 8.240 nan 0.000 0.479 32 H N -0.462 118.645 119.070 0.061 0.000 3.079 32 H HA 0.709 5.265 4.556 -0.000 0.000 0.356 32 H C -0.791 174.555 175.328 0.030 0.000 1.221 32 H CA -0.399 55.677 56.048 0.047 0.000 1.185 32 H CB 1.918 31.711 29.762 0.051 0.000 1.882 32 H HN 0.436 nan 8.280 nan 0.000 0.543 33 A N 1.662 124.568 122.820 0.144 0.000 2.612 33 A HA 0.596 4.916 4.320 -0.000 0.000 0.293 33 A C -1.650 175.971 177.584 0.062 0.000 1.075 33 A CA -0.684 51.399 52.037 0.077 0.000 0.680 33 A CB 2.160 21.185 19.000 0.042 0.000 1.279 33 A HN 0.493 nan 8.150 nan 0.000 0.411 34 Q N 0.961 120.786 119.800 0.042 0.000 2.333 34 Q HA 0.471 4.811 4.340 -0.000 0.000 0.267 34 Q C -1.121 174.892 176.000 0.022 0.000 1.012 34 Q CA -0.408 55.415 55.803 0.034 0.000 0.824 34 Q CB 1.569 30.327 28.738 0.032 0.000 1.290 34 Q HN 0.772 nan 8.270 nan 0.000 0.449 35 D N 4.054 124.467 120.400 0.022 0.000 2.175 35 D HA 0.188 4.828 4.640 -0.000 0.000 0.248 35 D C 0.117 176.433 176.300 0.027 0.000 1.047 35 D CA -0.381 53.627 54.000 0.013 0.000 0.883 35 D CB 1.003 41.811 40.800 0.013 0.000 1.180 35 D HN 0.827 nan 8.370 nan 0.000 0.438 36 I N 0.818 121.401 120.570 0.021 0.000 3.947 36 I HA 0.303 4.473 4.170 -0.000 0.000 0.327 36 I C -1.233 174.950 176.117 0.111 0.000 1.519 36 I CA -0.501 60.842 61.300 0.073 0.000 1.122 36 I CB 0.483 38.539 38.000 0.093 0.000 1.146 36 I HN 0.071 nan 8.210 nan 0.000 0.442 37 L N 2.223 123.481 121.223 0.059 0.000 2.294 37 L HA 0.522 4.862 4.340 -0.000 0.000 0.283 37 L C -0.092 176.837 176.870 0.098 0.000 1.015 37 L CA -0.190 54.696 54.840 0.078 0.000 0.831 37 L CB 1.294 43.351 42.059 -0.003 0.000 1.217 37 L HN 0.175 nan 8.230 nan 0.000 0.420 38 E N 3.780 124.070 120.200 0.149 0.000 2.289 38 E HA 0.238 4.588 4.350 -0.000 0.000 0.278 38 E C -0.344 176.345 176.600 0.149 0.000 1.032 38 E CA 0.482 56.960 56.400 0.131 0.000 0.854 38 E CB 0.702 30.482 29.700 0.134 0.000 1.046 38 E HN 0.512 nan 8.360 nan 0.000 0.409 39 K N 3.133 123.601 120.400 0.113 0.000 2.564 39 K HA 0.223 4.543 4.320 -0.000 0.000 0.201 39 K C -0.629 176.053 176.600 0.137 0.000 1.086 39 K CA -0.246 56.117 56.287 0.127 0.000 1.062 39 K CB 0.743 33.293 32.500 0.083 0.000 0.849 39 K HN 0.150 nan 8.250 nan 0.000 0.529 40 K N 1.019 121.491 120.400 0.120 0.000 2.443 40 K HA 0.274 4.594 4.320 -0.000 0.000 0.252 40 K C -1.201 175.457 176.600 0.097 0.000 0.933 40 K CA -0.653 55.671 56.287 0.061 0.000 0.792 40 K CB 1.117 33.621 32.500 0.007 0.000 1.185 40 K HN 0.178 nan 8.250 nan 0.000 0.425 41 H N -0.619 118.457 119.070 0.010 0.000 2.864 41 H HA 0.493 5.049 4.556 -0.000 0.000 0.354 41 H C -0.093 175.232 175.328 -0.006 0.000 1.208 41 H CA -1.058 54.987 56.048 -0.005 0.000 1.191 41 H CB 0.953 30.714 29.762 -0.002 0.000 1.889 41 H HN 0.462 nan 8.280 nan 0.000 0.574 42 N N -0.224 118.528 118.700 0.086 0.000 2.273 42 N HA 0.121 4.861 4.740 -0.000 0.000 0.231 42 N C 0.971 176.520 175.510 0.066 0.000 1.134 42 N CA 0.025 53.087 53.050 0.020 0.000 0.856 42 N CB 0.053 38.545 38.487 0.009 0.000 1.068 42 N HN 1.159 nan 8.380 nan 0.000 0.510 43 G N 0.182 109.107 108.800 0.209 0.000 2.280 43 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.282 43 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.282 43 G C -0.200 174.751 174.900 0.084 0.000 1.000 43 G CA 1.013 46.226 45.100 0.188 0.000 0.751 43 G HN 0.558 nan 8.290 nan 0.000 0.515 44 K N -1.150 119.287 120.400 0.062 0.000 2.385 44 K HA 0.672 4.992 4.320 -0.000 0.000 0.248 44 K C -0.027 176.602 176.600 0.047 0.000 0.955 44 K CA -1.035 55.270 56.287 0.029 0.000 0.816 44 K CB 1.742 34.236 32.500 -0.010 0.000 1.250 44 K HN 0.051 nan 8.250 nan 0.000 0.434 45 L N 2.582 123.847 121.223 0.069 0.000 2.260 45 L HA 0.339 4.679 4.340 -0.000 0.000 0.289 45 L C -0.615 176.364 176.870 0.181 0.000 1.057 45 L CA -0.681 54.249 54.840 0.150 0.000 0.811 45 L CB 0.558 42.726 42.059 0.182 0.000 1.184 45 L HN 0.622 nan 8.230 nan 0.000 0.429 46 c N 0.844 119.565 118.600 0.203 0.000 2.505 46 c HA 0.412 4.982 4.570 -0.000 0.000 0.358 46 c C -0.008 174.264 174.090 0.304 0.000 1.226 46 c CA -1.129 55.311 56.329 0.185 0.000 1.900 46 c CB 1.583 44.146 42.510 0.089 0.000 2.306 46 c HN 0.626 nan 8.230 nan 0.000 0.512 47 D N 1.096 121.663 120.400 0.278 0.000 2.399 47 D HA 0.284 4.924 4.640 -0.000 0.000 0.241 47 D C -0.398 176.021 176.300 0.198 0.000 1.133 47 D CA -0.003 54.133 54.000 0.226 0.000 0.890 47 D CB 0.519 41.420 40.800 0.169 0.000 1.201 47 D HN 0.325 nan 8.370 nan 0.000 0.432 48 L N 2.971 124.328 121.223 0.222 0.000 2.287 48 L HA 0.179 4.519 4.340 -0.000 0.000 0.280 48 L C -0.315 176.606 176.870 0.085 0.000 1.055 48 L CA -0.007 54.924 54.840 0.152 0.000 0.863 48 L CB -0.375 41.796 42.059 0.187 0.000 1.245 48 L HN 0.331 nan 8.230 nan 0.000 0.432 49 D N 4.323 124.757 120.400 0.056 0.000 2.767 49 D HA -0.174 4.465 4.640 -0.000 0.000 0.239 49 D C 0.905 177.221 176.300 0.027 0.000 1.103 49 D CA 1.011 55.030 54.000 0.031 0.000 0.710 49 D CB -0.927 39.883 40.800 0.017 0.000 1.084 49 D HN 1.102 nan 8.370 nan 0.000 0.435 50 G N -1.178 107.645 108.800 0.038 0.000 2.160 50 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.251 50 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.251 50 G C 0.195 175.110 174.900 0.024 0.000 1.008 50 G CA 0.364 45.483 45.100 0.031 0.000 0.724 50 G HN 0.710 nan 8.290 nan 0.000 0.514 51 V N 0.004 119.939 119.914 0.035 0.000 2.482 51 V HA 0.454 4.574 4.120 -0.000 0.000 0.295 51 V C 0.436 176.541 176.094 0.018 0.000 1.026 51 V CA -1.243 61.065 62.300 0.013 0.000 0.856 51 V CB 1.758 33.583 31.823 0.003 0.000 1.001 51 V HN 0.396 nan 8.190 nan 0.000 0.424 52 K N 6.737 127.122 120.400 -0.027 0.000 2.350 52 K HA 0.335 4.655 4.320 -0.000 0.000 0.279 52 K C -2.154 174.339 176.600 -0.179 0.000 1.027 52 K CA -1.237 54.988 56.287 -0.103 0.000 0.969 52 K CB 1.153 33.547 32.500 -0.177 0.000 0.954 52 K HN 0.426 nan 8.250 nan 0.000 0.474 53 P HA 0.013 nan 4.420 nan 0.000 0.277 53 P C -0.969 176.048 177.300 -0.473 0.000 1.276 53 P CA -0.450 62.259 63.100 -0.652 0.000 0.788 53 P CB 0.503 31.473 31.700 -1.217 0.000 1.114 54 L N 0.744 121.638 121.223 -0.548 0.000 2.335 54 L HA 0.378 4.718 4.340 -0.000 0.000 0.268 54 L C -0.274 176.226 176.870 -0.617 0.000 1.037 54 L CA -0.383 54.096 54.840 -0.603 0.000 0.895 54 L CB -0.804 40.705 42.059 -0.917 0.000 1.266 54 L HN 0.156 nan 8.230 nan 0.000 0.439 55 I N 5.561 125.847 120.570 -0.473 0.000 2.347 55 I HA 0.035 4.205 4.170 -0.000 0.000 0.294 55 I C 0.979 176.830 176.117 -0.444 0.000 1.090 55 I CA -0.004 61.085 61.300 -0.351 0.000 1.314 55 I CB 0.843 38.733 38.000 -0.183 0.000 1.423 55 I HN 0.622 nan 8.210 nan 0.000 0.503 56 L N 6.598 127.474 121.223 -0.578 0.000 2.650 56 L HA 0.038 4.378 4.340 -0.000 0.000 0.235 56 L C 1.596 178.393 176.870 -0.121 0.000 1.149 56 L CA 0.307 54.681 54.840 -0.776 0.000 0.887 56 L CB -0.631 41.020 42.059 -0.679 0.000 1.021 56 L HN 0.727 nan 8.230 nan 0.000 0.441 57 R N -0.015 120.486 120.500 0.001 0.000 3.753 57 R HA -0.329 4.011 4.340 -0.000 0.000 0.472 57 R C 0.679 177.016 176.300 0.062 0.000 0.242 57 R CA 2.213 58.363 56.100 0.084 0.000 1.482 57 R CB -0.935 29.468 30.300 0.171 0.000 0.920 57 R HN 0.239 nan 8.270 nan 0.000 0.594 58 D N 0.018 120.481 120.400 0.105 0.000 2.388 58 D HA 0.208 4.848 4.640 -0.000 0.000 0.221 58 D C -0.300 176.053 176.300 0.087 0.000 1.133 58 D CA 0.142 54.185 54.000 0.072 0.000 0.831 58 D CB 0.054 40.888 40.800 0.057 0.000 0.962 58 D HN 0.160 nan 8.370 nan 0.000 0.502 59 c N 0.301 118.969 118.600 0.114 0.000 2.335 59 c HA 0.540 5.110 4.570 -0.000 0.000 0.363 59 c C 0.993 175.108 174.090 0.042 0.000 1.198 59 c CA -0.741 55.655 56.329 0.111 0.000 2.279 59 c CB 1.442 44.071 42.510 0.199 0.000 2.334 59 c HN 0.294 nan 8.230 nan 0.000 0.559 60 S N 0.479 116.219 115.700 0.066 0.000 2.713 60 S HA 0.371 4.841 4.470 -0.000 0.000 0.283 60 S C 0.657 175.316 174.600 0.099 0.000 1.161 60 S CA -0.514 57.725 58.200 0.065 0.000 0.999 60 S CB 0.892 64.138 63.200 0.076 0.000 1.039 60 S HN 0.486 nan 8.310 nan 0.000 0.548 61 V N 1.577 121.561 119.914 0.117 0.000 2.568 61 V HA -0.131 3.989 4.120 -0.000 0.000 0.253 61 V C 2.808 178.967 176.094 0.108 0.000 1.072 61 V CA 2.338 64.733 62.300 0.158 0.000 1.084 61 V CB -1.624 30.214 31.823 0.026 0.000 0.676 61 V HN 0.968 nan 8.190 nan 0.000 0.469 62 A N 0.206 123.089 122.820 0.105 0.000 1.898 62 A HA 0.044 4.364 4.320 -0.000 0.000 0.214 62 A C 2.419 179.978 177.584 -0.042 0.000 1.183 62 A CA 1.514 53.546 52.037 -0.008 0.000 0.622 62 A CB -1.043 17.868 19.000 -0.148 0.000 0.824 62 A HN 0.491 nan 8.150 nan 0.000 0.444 63 G N -0.886 107.938 108.800 0.040 0.000 2.446 63 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.217 63 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.217 63 G C 1.356 176.358 174.900 0.169 0.000 1.168 63 G CA 1.259 46.424 45.100 0.109 0.000 0.771 63 G HN 0.664 nan 8.290 nan 0.000 0.551 64 W N 1.439 122.725 121.300 -0.023 0.000 2.311 64 W HA -0.064 4.596 4.660 -0.000 0.000 0.326 64 W C 2.320 178.810 176.519 -0.048 0.000 1.239 64 W CA 1.557 58.886 57.345 -0.028 0.000 1.258 64 W CB -0.908 28.456 29.460 -0.160 0.000 1.165 64 W HN 0.138 nan 8.180 nan 0.000 0.466 65 L N 0.251 121.184 121.223 -0.483 0.000 2.141 65 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 65 L C 2.452 179.148 176.870 -0.291 0.000 1.094 65 L CA 0.990 55.367 54.840 -0.770 0.000 0.763 65 L CB -0.787 40.791 42.059 -0.801 0.000 0.908 65 L HN 0.059 nan 8.230 nan 0.000 0.437 66 L N -0.322 120.726 121.223 -0.292 0.000 2.554 66 L HA 0.099 4.439 4.340 -0.000 0.000 0.226 66 L C 1.073 177.855 176.870 -0.147 0.000 1.137 66 L CA 0.403 55.007 54.840 -0.394 0.000 0.863 66 L CB -0.477 40.995 42.059 -0.978 0.000 0.985 66 L HN 0.468 nan 8.230 nan 0.000 0.451 67 G N 1.664 110.459 108.800 -0.008 0.000 2.326 67 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.286 67 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.286 67 G C 0.031 175.027 174.900 0.159 0.000 1.096 67 G CA -0.007 45.145 45.100 0.086 0.000 1.003 67 G HN 0.420 nan 8.290 nan 0.000 0.503 68 N N 0.494 119.334 118.700 0.233 0.000 2.458 68 N HA 0.167 4.907 4.740 -0.000 0.000 0.258 68 N C -0.626 174.913 175.510 0.048 0.000 1.219 68 N CA -1.130 52.026 53.050 0.177 0.000 0.902 68 N CB 1.101 39.722 38.487 0.223 0.000 1.076 68 N HN 0.094 nan 8.380 nan 0.000 0.455 69 P HA -0.064 nan 4.420 nan 0.000 0.225 69 P C 1.204 178.553 177.300 0.083 0.000 1.148 69 P CA 1.070 64.138 63.100 -0.053 0.000 0.779 69 P CB 0.221 31.870 31.700 -0.085 0.000 0.780 70 M N -2.116 117.529 119.600 0.075 0.000 2.334 70 M HA -0.003 4.477 4.480 -0.000 0.000 0.266 70 M C 1.332 177.658 176.300 0.044 0.000 1.082 70 M CA 0.729 56.073 55.300 0.074 0.000 1.141 70 M CB -1.745 30.890 32.600 0.060 0.000 1.380 70 M HN -0.074 nan 8.290 nan 0.000 0.440 71 c N 1.907 120.554 118.600 0.079 0.000 2.313 71 c HA 0.034 4.604 4.570 -0.000 0.000 0.369 71 c C 1.651 175.759 174.090 0.030 0.000 1.303 71 c CA -0.386 56.012 56.329 0.115 0.000 1.666 71 c CB -2.010 40.669 42.510 0.281 0.000 1.793 71 c HN 0.430 nan 8.230 nan 0.000 0.590 72 D N 1.481 121.856 120.400 -0.042 0.000 2.144 72 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 72 D C 2.354 178.589 176.300 -0.109 0.000 0.978 72 D CA 1.010 54.989 54.000 -0.035 0.000 0.833 72 D CB -0.217 40.589 40.800 0.009 0.000 0.961 72 D HN 0.663 nan 8.370 nan 0.000 0.470 73 E N 0.353 120.370 120.200 -0.306 0.000 2.401 73 E HA -0.174 4.176 4.350 -0.000 0.000 0.199 73 E C 1.137 177.548 176.600 -0.314 0.000 1.023 73 E CA 0.651 56.833 56.400 -0.364 0.000 0.859 73 E CB -0.513 28.888 29.700 -0.498 0.000 0.780 73 E HN 0.384 nan 8.360 nan 0.000 0.523 74 F N 0.952 120.902 119.950 0.001 0.000 2.765 74 F HA 0.170 4.697 4.527 -0.000 0.000 0.302 74 F C 1.697 177.588 175.800 0.152 0.000 1.111 74 F CA -0.496 57.493 58.000 -0.019 0.000 1.359 74 F CB -0.022 38.874 39.000 -0.173 0.000 1.097 74 F HN -0.013 nan 8.300 nan 0.000 0.577 75 I N -1.962 118.761 120.570 0.255 0.000 3.620 75 I HA 0.124 4.294 4.170 -0.000 0.000 0.305 75 I C -0.212 176.003 176.117 0.164 0.000 1.243 75 I CA 0.883 62.313 61.300 0.217 0.000 1.196 75 I CB -0.651 37.396 38.000 0.079 0.000 1.004 75 I HN -0.008 nan 8.210 nan 0.000 0.487 76 N N 0.983 119.805 118.700 0.204 0.000 3.151 76 N HA 0.211 4.951 4.740 -0.000 0.000 0.219 76 N C -1.255 174.392 175.510 0.229 0.000 1.434 76 N CA -0.210 52.965 53.050 0.208 0.000 0.767 76 N CB 1.728 40.290 38.487 0.125 0.000 1.564 76 N HN 0.136 nan 8.380 nan 0.000 0.612 77 V N 0.964 121.062 119.914 0.306 0.000 2.483 77 V HA 0.835 4.955 4.120 -0.000 0.000 0.295 77 V C -1.950 174.362 176.094 0.363 0.000 1.035 77 V CA -1.478 60.976 62.300 0.257 0.000 0.896 77 V CB 1.508 33.412 31.823 0.134 0.000 0.986 77 V HN 0.253 nan 8.190 nan 0.000 0.447 78 P HA 0.254 nan 4.420 nan 0.000 0.279 78 P C -0.306 177.148 177.300 0.256 0.000 1.282 78 P CA -0.403 62.836 63.100 0.231 0.000 0.788 78 P CB 0.491 32.234 31.700 0.072 0.000 1.139 79 E N 0.524 120.669 120.200 -0.092 0.000 3.056 79 E HA -0.073 4.277 4.350 -0.000 0.000 0.264 79 E C -1.094 175.501 176.600 -0.009 0.000 0.899 79 E CA 0.496 56.776 56.400 -0.200 0.000 0.966 79 E CB -0.377 29.126 29.700 -0.328 0.000 0.913 79 E HN 0.421 nan 8.360 nan 0.000 0.522 80 W N 3.013 124.256 121.300 -0.095 0.000 2.799 80 W HA 0.627 5.287 4.660 -0.000 0.000 0.349 80 W C 0.565 177.005 176.519 -0.131 0.000 1.100 80 W CA -0.595 56.653 57.345 -0.161 0.000 1.174 80 W CB 0.949 30.269 29.460 -0.232 0.000 1.427 80 W HN 0.307 nan 8.180 nan 0.000 0.547 81 S N 0.602 116.351 115.700 0.082 0.000 2.427 81 S HA 0.222 4.692 4.470 -0.000 0.000 0.224 81 S C -0.624 174.160 174.600 0.307 0.000 1.047 81 S CA 0.898 59.156 58.200 0.097 0.000 0.953 81 S CB -0.290 62.995 63.200 0.142 0.000 0.824 81 S HN 0.621 nan 8.310 nan 0.000 0.502 82 Y N -1.375 119.061 120.300 0.227 0.000 2.641 82 Y HA 0.673 5.223 4.550 -0.000 0.000 0.333 82 Y C -1.492 174.429 175.900 0.035 0.000 1.174 82 Y CA -1.634 56.570 58.100 0.173 0.000 1.057 82 Y CB 0.455 38.941 38.460 0.044 0.000 1.322 82 Y HN -0.104 nan 8.280 nan 0.000 0.457 83 I N 2.596 123.138 120.570 -0.045 0.000 2.359 83 I HA 0.513 4.683 4.170 -0.000 0.000 0.294 83 I C -0.797 175.226 176.117 -0.157 0.000 0.987 83 I CA -1.000 60.102 61.300 -0.331 0.000 1.225 83 I CB 1.785 39.524 38.000 -0.435 0.000 1.366 83 I HN 0.506 nan 8.210 nan 0.000 0.466 84 V N 6.140 125.911 119.914 -0.239 0.000 2.334 84 V HA 0.358 4.478 4.120 -0.000 0.000 0.281 84 V C -0.053 175.939 176.094 -0.171 0.000 1.016 84 V CA -0.563 61.666 62.300 -0.119 0.000 0.832 84 V CB 1.203 32.985 31.823 -0.068 0.000 0.999 84 V HN 0.714 nan 8.190 nan 0.000 0.439 85 E N 4.229 124.356 120.200 -0.121 0.000 2.221 85 E HA 0.512 4.862 4.350 -0.000 0.000 0.268 85 E C -0.639 175.926 176.600 -0.057 0.000 0.933 85 E CA -0.830 55.507 56.400 -0.106 0.000 0.809 85 E CB 1.794 31.437 29.700 -0.096 0.000 1.190 85 E HN 0.562 nan 8.360 nan 0.000 0.406 86 K N 0.995 121.373 120.400 -0.038 0.000 2.098 86 K HA 0.333 4.653 4.320 -0.000 0.000 0.244 86 K C 0.738 177.333 176.600 -0.007 0.000 1.014 86 K CA 0.103 56.380 56.287 -0.018 0.000 0.917 86 K CB 1.054 33.551 32.500 -0.006 0.000 1.072 86 K HN 0.594 nan 8.250 nan 0.000 0.477 87 A N 1.514 124.333 122.820 -0.001 0.000 1.933 87 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 87 A C 0.417 178.010 177.584 0.014 0.000 1.175 87 A CA 1.399 53.439 52.037 0.006 0.000 0.628 87 A CB -0.154 18.850 19.000 0.007 0.000 0.814 87 A HN 0.733 nan 8.150 nan 0.000 0.444 88 N N 0.218 118.927 118.700 0.015 0.000 2.716 88 N HA 0.213 4.953 4.740 -0.000 0.000 0.245 88 N C -3.207 172.317 175.510 0.022 0.000 1.495 88 N CA -0.805 52.257 53.050 0.020 0.000 0.759 88 N CB 0.798 39.296 38.487 0.019 0.000 1.261 88 N HN 0.222 nan 8.380 nan 0.000 0.515 89 P HA -0.027 nan 4.420 nan 0.000 0.262 89 P C 1.509 178.829 177.300 0.033 0.000 1.199 89 P CA -0.127 62.990 63.100 0.029 0.000 0.763 89 P CB 1.041 32.760 31.700 0.032 0.000 0.790 90 V N 1.169 121.103 119.914 0.033 0.000 2.759 90 V HA -0.104 4.016 4.120 -0.000 0.000 0.256 90 V C 0.610 176.727 176.094 0.040 0.000 1.080 90 V CA 1.025 63.344 62.300 0.032 0.000 1.101 90 V CB -1.274 30.564 31.823 0.026 0.000 0.698 90 V HN 0.407 nan 8.190 nan 0.000 0.477 91 N N 1.465 120.196 118.700 0.052 0.000 2.817 91 N HA 0.359 5.099 4.740 -0.000 0.000 0.234 91 N C -0.365 175.193 175.510 0.081 0.000 1.066 91 N CA -0.250 52.840 53.050 0.067 0.000 0.926 91 N CB 1.065 39.599 38.487 0.078 0.000 1.176 91 N HN 0.522 nan 8.380 nan 0.000 0.506 92 D N 1.122 121.566 120.400 0.072 0.000 3.161 92 D HA 0.287 4.927 4.640 -0.000 0.000 0.224 92 D C -0.219 176.151 176.300 0.117 0.000 1.180 92 D CA -0.304 53.734 54.000 0.064 0.000 1.207 92 D CB 0.512 41.325 40.800 0.021 0.000 1.008 92 D HN 0.099 nan 8.370 nan 0.000 0.316 93 L N 2.094 123.383 121.223 0.110 0.000 2.456 93 L HA 0.162 4.502 4.340 -0.000 0.000 0.277 93 L C 1.482 178.469 176.870 0.195 0.000 1.124 93 L CA -0.662 54.323 54.840 0.241 0.000 0.880 93 L CB 0.538 42.712 42.059 0.192 0.000 1.192 93 L HN 0.558 nan 8.230 nan 0.000 0.463 94 c N 1.800 120.510 118.600 0.183 0.000 2.522 94 c HA -0.036 4.534 4.570 -0.000 0.000 0.280 94 c C 1.232 175.366 174.090 0.073 0.000 1.303 94 c CA -0.364 55.997 56.329 0.053 0.000 1.709 94 c CB -0.706 41.769 42.510 -0.058 0.000 2.071 94 c HN 0.628 nan 8.230 nan 0.000 0.492 95 Y N 4.187 124.476 120.300 -0.018 0.000 2.425 95 Y HA 0.404 4.954 4.550 -0.000 0.000 0.331 95 Y C -2.239 173.730 175.900 0.116 0.000 1.157 95 Y CA -1.854 56.280 58.100 0.057 0.000 1.372 95 Y CB 0.309 38.816 38.460 0.079 0.000 1.253 95 Y HN 0.194 nan 8.280 nan 0.000 0.536 96 P HA 0.360 nan 4.420 nan 0.000 0.271 96 P C -0.333 177.076 177.300 0.182 0.000 1.218 96 P CA 0.204 63.321 63.100 0.029 0.000 0.780 96 P CB 1.299 32.947 31.700 -0.087 0.000 0.901 97 G N 0.541 109.424 108.800 0.138 0.000 2.474 97 G HA2 0.428 4.388 3.960 -0.000 0.000 0.234 97 G HA3 0.428 4.388 3.960 -0.000 0.000 0.234 97 G C -1.962 172.972 174.900 0.057 0.000 1.204 97 G CA -0.175 44.990 45.100 0.109 0.000 0.939 97 G HN 0.496 nan 8.290 nan 0.000 0.491 98 D N -0.992 119.419 120.400 0.018 0.000 2.878 98 D HA 0.369 5.009 4.640 -0.000 0.000 0.211 98 D C -1.819 174.478 176.300 -0.005 0.000 1.271 98 D CA -0.423 53.583 54.000 0.010 0.000 0.845 98 D CB 2.148 42.947 40.800 -0.003 0.000 1.679 98 D HN 0.218 nan 8.370 nan 0.000 0.536 99 F N 3.340 123.227 119.950 -0.104 0.000 2.375 99 F HA 0.249 4.776 4.527 -0.000 0.000 0.362 99 F C 0.955 176.736 175.800 -0.032 0.000 1.129 99 F CA -0.706 57.228 58.000 -0.111 0.000 1.154 99 F CB 0.474 39.283 39.000 -0.318 0.000 1.205 99 F HN 0.178 nan 8.300 nan 0.000 0.513 100 N N 4.503 123.334 118.700 0.220 0.000 2.492 100 N HA -0.048 4.692 4.740 -0.000 0.000 0.262 100 N C -0.272 175.536 175.510 0.496 0.000 1.202 100 N CA 0.475 53.640 53.050 0.191 0.000 0.926 100 N CB 0.499 38.898 38.487 -0.147 0.000 1.078 100 N HN 0.674 nan 8.380 nan 0.000 0.454 101 D N 2.192 122.822 120.400 0.383 0.000 2.686 101 D HA -0.254 4.386 4.640 -0.000 0.000 0.235 101 D C 0.617 177.193 176.300 0.460 0.000 1.160 101 D CA 0.474 54.730 54.000 0.427 0.000 0.645 101 D CB -1.257 39.814 40.800 0.452 0.000 1.039 101 D HN 0.571 nan 8.370 nan 0.000 0.423 102 Y N 0.711 121.080 120.300 0.116 0.000 2.145 102 Y HA -0.180 4.370 4.550 -0.000 0.000 0.286 102 Y C 1.896 177.686 175.900 -0.182 0.000 1.145 102 Y CA 2.240 60.215 58.100 -0.207 0.000 1.148 102 Y CB 0.047 38.387 38.460 -0.199 0.000 0.981 102 Y HN 0.074 nan 8.280 nan 0.000 0.507 103 E N -0.002 120.133 120.200 -0.108 0.000 2.106 103 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 103 E C 2.006 178.540 176.600 -0.110 0.000 0.984 103 E CA 1.291 57.573 56.400 -0.196 0.000 0.806 103 E CB -0.286 29.380 29.700 -0.058 0.000 0.750 103 E HN 0.398 nan 8.360 nan 0.000 0.458 104 E N 0.149 120.369 120.200 0.034 0.000 2.265 104 E HA -0.145 4.205 4.350 -0.000 0.000 0.196 104 E C 1.738 178.414 176.600 0.127 0.000 0.996 104 E CA 0.440 56.926 56.400 0.143 0.000 0.832 104 E CB 0.008 29.869 29.700 0.268 0.000 0.756 104 E HN 0.170 nan 8.360 nan 0.000 0.491 105 L N 1.398 122.533 121.223 -0.148 0.000 2.049 105 L HA -0.080 4.260 4.340 -0.000 0.000 0.203 105 L C 1.880 178.493 176.870 -0.429 0.000 1.074 105 L CA 1.729 56.205 54.840 -0.607 0.000 0.749 105 L CB -0.464 40.890 42.059 -1.176 0.000 0.907 105 L HN -0.114 nan 8.230 nan 0.000 0.439 106 K N -1.319 118.788 120.400 -0.488 0.000 2.160 106 K HA -0.286 4.034 4.320 -0.000 0.000 0.206 106 K C 2.080 178.580 176.600 -0.166 0.000 1.047 106 K CA 1.703 57.764 56.287 -0.376 0.000 0.930 106 K CB -0.472 31.737 32.500 -0.485 0.000 0.720 106 K HN 0.427 nan 8.250 nan 0.000 0.450 107 H N 1.148 120.119 119.070 -0.165 0.000 2.293 107 H HA -0.015 4.541 4.556 -0.000 0.000 0.300 107 H C 1.876 177.180 175.328 -0.039 0.000 1.082 107 H CA 1.549 57.554 56.048 -0.073 0.000 1.308 107 H CB -0.187 29.559 29.762 -0.026 0.000 1.375 107 H HN 0.020 nan 8.280 nan 0.000 0.495 108 L N -0.497 120.727 121.223 0.002 0.000 2.079 108 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 108 L C 2.389 179.222 176.870 -0.062 0.000 1.081 108 L CA 0.930 55.761 54.840 -0.015 0.000 0.752 108 L CB -0.379 41.721 42.059 0.068 0.000 0.896 108 L HN 0.298 nan 8.230 nan 0.000 0.433 109 L N -0.702 120.471 121.223 -0.083 0.000 2.141 109 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 109 L C 2.790 179.667 176.870 0.011 0.000 1.094 109 L CA 1.664 56.493 54.840 -0.018 0.000 0.763 109 L CB -0.412 41.612 42.059 -0.059 0.000 0.908 109 L HN 0.236 nan 8.230 nan 0.000 0.437 110 S N -0.071 115.586 115.700 -0.071 0.000 2.387 110 S HA -0.218 4.252 4.470 -0.000 0.000 0.230 110 S C 1.867 176.436 174.600 -0.052 0.000 1.035 110 S CA 1.192 59.355 58.200 -0.062 0.000 1.014 110 S CB -0.287 62.818 63.200 -0.158 0.000 0.836 110 S HN 0.563 nan 8.310 nan 0.000 0.466 111 R N 0.144 120.583 120.500 -0.102 0.000 2.391 111 R HA 0.386 4.726 4.340 -0.000 0.000 0.249 111 R C -0.433 175.816 176.300 -0.087 0.000 0.957 111 R CA 0.064 56.109 56.100 -0.090 0.000 1.093 111 R CB -0.160 30.080 30.300 -0.100 0.000 1.156 111 R HN 0.430 nan 8.270 nan 0.000 0.526 112 I N -0.268 120.252 120.570 -0.083 0.000 2.569 112 I HA 0.160 4.330 4.170 -0.000 0.000 0.296 112 I C 0.729 176.612 176.117 -0.390 0.000 1.028 112 I CA -0.469 60.708 61.300 -0.206 0.000 1.082 112 I CB 2.251 40.102 38.000 -0.249 0.000 1.264 112 I HN 0.029 nan 8.210 nan 0.000 0.429 113 N N 1.663 119.946 118.700 -0.695 0.000 2.460 113 N HA 0.100 4.840 4.740 -0.000 0.000 0.193 113 N C -0.131 174.360 175.510 -1.699 0.000 1.080 113 N CA 0.051 52.376 53.050 -1.208 0.000 0.869 113 N CB 0.859 38.963 38.487 -0.639 0.000 1.201 113 N HN 0.505 nan 8.380 nan 0.000 0.457 114 H N -0.387 118.017 119.070 -1.111 0.000 2.947 114 H HA 0.231 4.787 4.556 -0.000 0.000 0.354 114 H C -1.596 173.568 175.328 -0.272 0.000 1.085 114 H CA -0.541 55.111 56.048 -0.661 0.000 1.253 114 H CB 1.231 30.801 29.762 -0.321 0.000 1.757 114 H HN -0.180 nan 8.280 nan 0.000 0.523 115 F N 1.797 121.625 119.950 -0.203 0.000 2.432 115 F HA 0.295 4.822 4.527 -0.000 0.000 0.329 115 F C 0.440 176.006 175.800 -0.390 0.000 1.076 115 F CA -0.571 57.367 58.000 -0.104 0.000 1.018 115 F CB 1.595 40.734 39.000 0.231 0.000 1.201 115 F HN 0.487 nan 8.300 nan 0.000 0.489 116 E N 2.441 122.718 120.200 0.128 0.000 2.331 116 E HA 0.150 4.500 4.350 -0.000 0.000 0.243 116 E C -0.933 175.731 176.600 0.106 0.000 0.925 116 E CA -0.807 55.637 56.400 0.074 0.000 0.760 116 E CB 1.036 30.774 29.700 0.064 0.000 1.254 116 E HN 0.498 nan 8.360 nan 0.000 0.419 117 K N 4.243 124.687 120.400 0.073 0.000 2.511 117 K HA 0.063 4.383 4.320 -0.000 0.000 0.280 117 K C -0.186 176.380 176.600 -0.055 0.000 1.008 117 K CA 0.394 56.599 56.287 -0.136 0.000 1.050 117 K CB 0.172 32.545 32.500 -0.211 0.000 0.889 117 K HN 0.506 nan 8.250 nan 0.000 0.484 118 I N -0.481 120.060 120.570 -0.048 0.000 2.969 118 I HA 0.344 4.514 4.170 -0.000 0.000 0.307 118 I C -1.058 175.114 176.117 0.092 0.000 1.149 118 I CA -1.102 60.230 61.300 0.052 0.000 1.008 118 I CB 2.108 40.136 38.000 0.046 0.000 1.232 118 I HN 0.512 nan 8.210 nan 0.000 0.435 119 Q N 3.114 122.965 119.800 0.084 0.000 2.274 119 Q HA 0.451 4.791 4.340 -0.000 0.000 0.256 119 Q C 0.111 176.039 176.000 -0.120 0.000 0.927 119 Q CA -0.311 55.450 55.803 -0.069 0.000 0.939 119 Q CB 1.602 30.290 28.738 -0.083 0.000 1.201 119 Q HN 0.863 nan 8.270 nan 0.000 0.426 120 I N 0.692 121.119 120.570 -0.238 0.000 3.971 120 I HA 0.313 4.483 4.170 -0.000 0.000 0.303 120 I C 0.388 176.436 176.117 -0.115 0.000 1.233 120 I CA 0.047 61.163 61.300 -0.308 0.000 1.346 120 I CB 0.712 38.256 38.000 -0.761 0.000 1.273 120 I HN 0.350 nan 8.210 nan 0.000 0.448 121 I N 3.517 123.989 120.570 -0.162 0.000 2.623 121 I HA 0.409 4.579 4.170 -0.000 0.000 0.275 121 I C -2.534 173.461 176.117 -0.204 0.000 1.108 121 I CA -1.832 59.372 61.300 -0.160 0.000 1.120 121 I CB 1.396 39.349 38.000 -0.079 0.000 1.249 121 I HN -0.150 nan 8.210 nan 0.000 0.500 122 P HA -0.073 nan 4.420 nan 0.000 0.258 122 P C 0.707 177.918 177.300 -0.149 0.000 1.172 122 P CA 0.325 63.317 63.100 -0.180 0.000 0.762 122 P CB 0.660 32.274 31.700 -0.143 0.000 0.764 123 K N 3.399 123.785 120.400 -0.023 0.000 2.063 123 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 123 K C 1.977 178.672 176.600 0.158 0.000 1.048 123 K CA 2.113 58.511 56.287 0.185 0.000 0.928 123 K CB -0.348 32.225 32.500 0.121 0.000 0.713 123 K HN 0.530 nan 8.250 nan 0.000 0.442 124 S N 0.436 116.162 115.700 0.043 0.000 2.389 124 S HA -0.225 4.245 4.470 -0.000 0.000 0.231 124 S C 1.886 176.491 174.600 0.009 0.000 1.052 124 S CA 1.969 60.186 58.200 0.028 0.000 1.053 124 S CB -0.823 62.374 63.200 -0.004 0.000 0.886 124 S HN 0.455 nan 8.310 nan 0.000 0.456 125 S N -0.786 114.857 115.700 -0.095 0.000 2.650 125 S HA 0.130 4.600 4.470 -0.000 0.000 0.219 125 S C -0.009 174.474 174.600 -0.193 0.000 0.960 125 S CA -0.632 57.472 58.200 -0.161 0.000 0.925 125 S CB -0.987 62.071 63.200 -0.237 0.000 0.775 125 S HN 0.688 nan 8.310 nan 0.000 0.525 126 W N 3.723 125.033 121.300 0.017 0.000 1.564 126 W HA 0.310 4.970 4.660 -0.000 0.000 0.480 126 W C 1.729 178.291 176.519 0.072 0.000 0.699 126 W CA -0.246 57.136 57.345 0.062 0.000 1.985 126 W CB -0.254 29.229 29.460 0.040 0.000 1.738 126 W HN 0.473 nan 8.180 nan 0.000 0.218 127 S N -0.907 114.906 115.700 0.188 0.000 2.345 127 S HA -0.191 4.279 4.470 -0.000 0.000 0.219 127 S C 1.986 176.612 174.600 0.043 0.000 1.031 127 S CA 1.559 59.811 58.200 0.087 0.000 0.984 127 S CB -0.629 62.584 63.200 0.021 0.000 0.874 127 S HN 0.292 nan 8.310 nan 0.000 0.451 128 S N 1.839 117.520 115.700 -0.031 0.000 2.359 128 S HA -0.031 4.439 4.470 -0.000 0.000 0.224 128 S C 0.586 174.995 174.600 -0.318 0.000 1.035 128 S CA 1.377 59.405 58.200 -0.287 0.000 1.018 128 S CB -0.532 62.288 63.200 -0.633 0.000 0.876 128 S HN 0.808 nan 8.310 nan 0.000 0.448 129 H N 0.259 119.341 119.070 0.021 0.000 2.585 129 H HA 0.680 5.236 4.556 -0.000 0.000 0.338 129 H C -0.099 175.226 175.328 -0.005 0.000 1.295 129 H CA -0.998 55.029 56.048 -0.036 0.000 1.356 129 H CB 0.486 30.171 29.762 -0.129 0.000 1.736 129 H HN 0.180 nan 8.280 nan 0.000 0.629 130 E N -0.136 120.115 120.200 0.085 0.000 2.165 130 E HA 0.553 4.903 4.350 -0.000 0.000 0.266 130 E C -0.514 176.045 176.600 -0.069 0.000 0.889 130 E CA -0.772 55.632 56.400 0.006 0.000 0.756 130 E CB 1.302 30.981 29.700 -0.036 0.000 1.131 130 E HN 0.702 nan 8.360 nan 0.000 0.411 131 A N 3.197 125.984 122.820 -0.055 0.000 1.942 131 A HA 0.037 4.357 4.320 -0.000 0.000 0.209 131 A C 1.906 179.434 177.584 -0.094 0.000 1.214 131 A CA 0.717 52.687 52.037 -0.112 0.000 0.686 131 A CB -0.278 18.682 19.000 -0.066 0.000 0.871 131 A HN 0.618 nan 8.150 nan 0.000 0.460 132 S N -0.439 115.233 115.700 -0.048 0.000 2.407 132 S HA -0.148 4.322 4.470 -0.000 0.000 0.235 132 S C 0.907 175.456 174.600 -0.085 0.000 1.036 132 S CA 1.233 59.408 58.200 -0.041 0.000 1.013 132 S CB -0.309 62.880 63.200 -0.019 0.000 0.820 132 S HN 0.384 nan 8.310 nan 0.000 0.476 133 L N 1.754 122.895 121.223 -0.137 0.000 2.648 133 L HA 0.457 4.797 4.340 -0.000 0.000 0.238 133 L C 0.543 177.214 176.870 -0.332 0.000 1.316 133 L CA -0.041 54.683 54.840 -0.194 0.000 1.241 133 L CB -0.256 41.690 42.059 -0.188 0.000 1.499 133 L HN 0.078 nan 8.230 nan 0.000 0.411 134 G N 1.794 110.413 108.800 -0.302 0.000 4.729 134 G HA2 0.495 4.455 3.960 -0.000 0.000 0.258 134 G HA3 0.495 4.455 3.960 -0.000 0.000 0.258 134 G C -0.793 173.937 174.900 -0.283 0.000 1.188 134 G CA 0.302 45.134 45.100 -0.447 0.000 0.866 134 G HN 0.323 nan 8.290 nan 0.000 0.562 135 V N -2.550 117.264 119.914 -0.167 0.000 3.164 135 V HA 0.990 5.110 4.120 -0.000 0.000 0.313 135 V C -0.330 175.865 176.094 0.169 0.000 1.188 135 V CA -1.210 61.130 62.300 0.067 0.000 1.058 135 V CB 1.727 33.585 31.823 0.059 0.000 1.110 135 V HN 0.521 nan 8.190 nan 0.000 0.453 136 S N -1.022 114.828 115.700 0.249 0.000 2.542 136 S HA 0.396 4.866 4.470 -0.000 0.000 0.276 136 S C 0.763 175.477 174.600 0.191 0.000 1.148 136 S CA 0.166 58.532 58.200 0.276 0.000 0.886 136 S CB 1.676 65.184 63.200 0.513 0.000 1.109 136 S HN 2.161 nan 8.310 nan 0.000 0.458 137 S N 3.299 119.083 115.700 0.141 0.000 2.419 137 S HA -0.069 4.401 4.470 -0.000 0.000 0.235 137 S C 1.889 176.537 174.600 0.081 0.000 1.019 137 S CA 1.214 59.469 58.200 0.091 0.000 0.982 137 S CB -0.664 62.575 63.200 0.064 0.000 0.789 137 S HN 1.215 nan 8.310 nan 0.000 0.490 138 A N -0.194 122.690 122.820 0.105 0.000 2.066 138 A HA 0.197 4.517 4.320 -0.000 0.000 0.218 138 A C 1.262 178.877 177.584 0.051 0.000 1.157 138 A CA 0.743 52.816 52.037 0.059 0.000 0.670 138 A CB -0.664 18.343 19.000 0.010 0.000 0.804 138 A HN 0.656 nan 8.150 nan 0.000 0.453 139 c N 1.350 119.993 118.600 0.071 0.000 3.169 139 c HA 0.436 5.006 4.570 -0.000 0.000 0.232 139 c C -2.492 171.614 174.090 0.026 0.000 1.316 139 c CA -1.554 54.757 56.329 -0.030 0.000 1.545 139 c CB 0.231 42.617 42.510 -0.205 0.000 1.785 139 c HN 0.419 nan 8.230 nan 0.000 0.454 140 P HA 0.402 nan 4.420 nan 0.000 0.283 140 P C -1.386 176.015 177.300 0.169 0.000 1.278 140 P CA -0.381 62.777 63.100 0.096 0.000 0.834 140 P CB 1.540 33.277 31.700 0.062 0.000 1.150 141 Y N -0.057 120.244 120.300 0.002 0.000 2.274 141 Y HA 0.144 4.694 4.550 -0.000 0.000 0.323 141 Y C -0.201 175.701 175.900 0.003 0.000 1.171 141 Y CA -0.178 57.922 58.100 -0.000 0.000 1.163 141 Y CB 0.697 39.160 38.460 0.005 0.000 1.183 141 Y HN 0.512 nan 8.280 nan 0.000 0.424 142 Q N 4.667 124.249 119.800 -0.362 0.000 2.439 142 Q HA -0.291 4.049 4.340 -0.000 0.000 0.325 142 Q C 1.179 177.113 176.000 -0.110 0.000 1.372 142 Q CA 1.470 57.106 55.803 -0.278 0.000 0.909 142 Q CB -1.471 27.027 28.738 -0.400 0.000 1.167 142 Q HN 1.485 nan 8.270 nan 0.000 0.418 143 G N -0.251 108.518 108.800 -0.051 0.000 2.990 143 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.225 143 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.225 143 G C 0.236 175.148 174.900 0.020 0.000 1.304 143 G CA 0.500 45.593 45.100 -0.013 0.000 0.816 143 G HN 0.309 nan 8.290 nan 0.000 0.528 144 K N 1.473 121.892 120.400 0.032 0.000 2.355 144 K HA 0.419 4.739 4.320 -0.000 0.000 0.270 144 K C 0.236 176.891 176.600 0.091 0.000 1.003 144 K CA 0.160 56.482 56.287 0.058 0.000 0.957 144 K CB 0.733 33.272 32.500 0.065 0.000 0.939 144 K HN 0.232 nan 8.250 nan 0.000 0.482 145 S N 1.354 117.102 115.700 0.079 0.000 2.488 145 S HA 0.056 4.526 4.470 -0.000 0.000 0.278 145 S C 0.176 174.846 174.600 0.117 0.000 1.259 145 S CA -0.158 58.099 58.200 0.095 0.000 1.061 145 S CB 0.780 64.027 63.200 0.078 0.000 0.910 145 S HN 0.512 nan 8.310 nan 0.000 0.491 146 S N 1.791 117.573 115.700 0.138 0.000 2.694 146 S HA 0.922 5.392 4.470 -0.000 0.000 0.286 146 S C -1.167 173.556 174.600 0.205 0.000 1.080 146 S CA -0.497 57.783 58.200 0.133 0.000 0.953 146 S CB 0.648 63.911 63.200 0.105 0.000 1.313 146 S HN 0.574 nan 8.310 nan 0.000 0.555 147 F N -0.617 119.286 119.950 -0.078 0.000 2.926 147 F HA 0.472 4.999 4.527 -0.000 0.000 0.321 147 F C -1.777 173.924 175.800 -0.165 0.000 1.168 147 F CA -1.464 56.455 58.000 -0.135 0.000 0.890 147 F CB 0.370 39.373 39.000 0.005 0.000 1.357 147 F HN 0.581 nan 8.300 nan 0.000 0.468 148 F N 3.269 122.671 119.950 -0.912 0.000 2.607 148 F HA 0.213 4.740 4.527 -0.000 0.000 0.374 148 F C 1.574 177.311 175.800 -0.106 0.000 1.104 148 F CA 0.359 58.041 58.000 -0.529 0.000 1.296 148 F CB 0.515 39.074 39.000 -0.736 0.000 1.085 148 F HN 0.304 nan 8.300 nan 0.000 0.584 149 R N 1.508 122.082 120.500 0.123 0.000 2.254 149 R HA 0.037 4.377 4.340 -0.000 0.000 0.195 149 R C 0.744 177.150 176.300 0.177 0.000 0.957 149 R CA 0.564 56.732 56.100 0.114 0.000 1.024 149 R CB -0.065 30.254 30.300 0.031 0.000 0.952 149 R HN 0.689 nan 8.270 nan 0.000 0.484 150 N N 0.026 118.811 118.700 0.142 0.000 2.254 150 N HA 0.004 4.744 4.740 -0.000 0.000 0.190 150 N C -0.340 175.257 175.510 0.146 0.000 1.107 150 N CA -0.095 53.074 53.050 0.198 0.000 0.869 150 N CB 1.205 39.712 38.487 0.033 0.000 0.983 150 N HN -0.060 nan 8.380 nan 0.000 0.487 151 V N -2.169 117.821 119.914 0.127 0.000 2.876 151 V HA 0.654 4.773 4.120 -0.000 0.000 0.312 151 V C -0.399 175.814 176.094 0.197 0.000 1.085 151 V CA -1.085 61.277 62.300 0.105 0.000 0.945 151 V CB 1.779 33.643 31.823 0.069 0.000 1.017 151 V HN -0.215 nan 8.190 nan 0.000 0.428 152 V N 4.075 124.020 119.914 0.053 0.000 2.547 152 V HA 0.667 4.787 4.120 -0.000 0.000 0.299 152 V C -1.194 174.845 176.094 -0.091 0.000 1.040 152 V CA -0.426 61.873 62.300 -0.001 0.000 0.913 152 V CB 1.698 33.462 31.823 -0.097 0.000 0.992 152 V HN 1.110 nan 8.190 nan 0.000 0.449 153 W N 7.517 128.596 121.300 -0.369 0.000 2.311 153 W HA 0.550 5.210 4.660 -0.000 0.000 0.317 153 W C -0.826 175.471 176.519 -0.370 0.000 1.065 153 W CA -1.657 55.413 57.345 -0.458 0.000 1.364 153 W CB 0.706 29.695 29.460 -0.785 0.000 1.233 153 W HN 0.590 nan 8.180 nan 0.000 0.409 154 L N 7.735 128.958 121.223 0.001 0.000 2.290 154 L HA 0.379 4.719 4.340 -0.000 0.000 0.284 154 L C 0.306 177.218 176.870 0.070 0.000 1.078 154 L CA -0.261 54.501 54.840 -0.130 0.000 0.815 154 L CB 0.632 42.516 42.059 -0.292 0.000 1.162 154 L HN 0.157 nan 8.230 nan 0.000 0.435 155 I N 3.727 124.269 120.570 -0.046 0.000 2.569 155 I HA 0.264 4.434 4.170 -0.000 0.000 0.296 155 I C 0.011 176.201 176.117 0.121 0.000 1.028 155 I CA -1.029 60.236 61.300 -0.059 0.000 1.082 155 I CB 2.218 40.021 38.000 -0.329 0.000 1.264 155 I HN 0.645 nan 8.210 nan 0.000 0.429 156 K N 5.069 125.624 120.400 0.257 0.000 2.508 156 K HA 0.109 4.429 4.320 -0.000 0.000 0.273 156 K C -0.731 175.906 176.600 0.062 0.000 0.964 156 K CA 0.043 56.480 56.287 0.250 0.000 0.948 156 K CB 0.855 33.496 32.500 0.235 0.000 0.917 156 K HN 0.496 nan 8.250 nan 0.000 0.512 157 K N 1.510 121.925 120.400 0.025 0.000 2.267 157 K HA 0.154 4.474 4.320 -0.000 0.000 0.246 157 K C -0.382 176.208 176.600 -0.017 0.000 0.954 157 K CA -0.759 55.518 56.287 -0.016 0.000 0.824 157 K CB 1.251 33.728 32.500 -0.037 0.000 1.167 157 K HN 0.810 nan 8.250 nan 0.000 0.431 158 N N 0.013 118.700 118.700 -0.021 0.000 1.149 158 N HA -0.253 4.487 4.740 -0.000 0.000 0.118 158 N C -0.552 174.953 175.510 -0.008 0.000 0.756 158 N CA 1.532 54.573 53.050 -0.016 0.000 0.861 158 N CB -0.883 37.596 38.487 -0.014 0.000 1.099 158 N HN 0.479 nan 8.380 nan 0.000 0.597 159 S N 0.057 115.758 115.700 0.003 0.000 2.312 159 S HA 0.470 4.939 4.470 -0.000 0.000 0.211 159 S C -0.457 174.168 174.600 0.042 0.000 1.315 159 S CA 0.023 58.232 58.200 0.015 0.000 1.267 159 S CB 0.109 63.312 63.200 0.006 0.000 1.072 159 S HN 0.698 nan 8.310 nan 0.000 0.490 160 T N -0.828 113.763 114.554 0.061 0.000 3.032 160 T HA 0.530 4.880 4.350 -0.000 0.000 0.312 160 T C -1.407 173.381 174.700 0.147 0.000 1.078 160 T CA -0.542 61.610 62.100 0.086 0.000 1.028 160 T CB 1.272 70.159 68.868 0.033 0.000 1.091 160 T HN 0.218 nan 8.240 nan 0.000 0.457 161 Y N 5.666 126.004 120.300 0.064 0.000 2.748 161 Y HA 0.441 4.990 4.550 -0.000 0.000 0.359 161 Y C -2.403 173.578 175.900 0.135 0.000 1.030 161 Y CA -2.167 56.015 58.100 0.137 0.000 1.169 161 Y CB 1.259 39.818 38.460 0.166 0.000 1.127 161 Y HN 0.565 nan 8.280 nan 0.000 0.644 162 P HA 0.020 nan 4.420 nan 0.000 0.269 162 P C -0.253 177.104 177.300 0.095 0.000 1.209 162 P CA 0.080 63.198 63.100 0.030 0.000 0.776 162 P CB 0.979 32.634 31.700 -0.076 0.000 0.876 163 T N 3.836 118.448 114.554 0.097 0.000 2.765 163 T HA 0.131 4.481 4.350 -0.000 0.000 0.284 163 T C 0.888 175.633 174.700 0.074 0.000 0.946 163 T CA 0.211 62.360 62.100 0.081 0.000 1.185 163 T CB -0.727 68.186 68.868 0.076 0.000 0.887 163 T HN 0.209 nan 8.240 nan 0.000 0.532 164 I N 3.920 124.510 120.570 0.033 0.000 2.648 164 I HA 0.129 4.299 4.170 -0.000 0.000 0.284 164 I C 1.183 177.318 176.117 0.031 0.000 1.153 164 I CA 0.557 61.888 61.300 0.052 0.000 1.426 164 I CB 0.535 38.513 38.000 -0.037 0.000 1.381 164 I HN 0.504 nan 8.210 nan 0.000 0.571 165 K N 6.193 126.642 120.400 0.081 0.000 3.413 165 K HA 0.321 4.641 4.320 -0.000 0.000 0.180 165 K C -0.415 176.225 176.600 0.066 0.000 1.038 165 K CA -0.358 55.963 56.287 0.055 0.000 0.864 165 K CB 0.461 32.987 32.500 0.043 0.000 0.739 165 K HN 0.563 nan 8.250 nan 0.000 0.477 166 R N -0.251 120.318 120.500 0.115 0.000 2.875 166 R HA 0.549 4.889 4.340 -0.000 0.000 0.251 166 R C -0.729 175.680 176.300 0.182 0.000 1.123 166 R CA -0.672 55.489 56.100 0.101 0.000 1.064 166 R CB 2.020 32.333 30.300 0.021 0.000 1.205 166 R HN 0.143 nan 8.270 nan 0.000 0.503 167 S N 0.126 115.916 115.700 0.150 0.000 2.558 167 S HA 0.316 4.785 4.470 -0.000 0.000 0.277 167 S C -2.161 172.537 174.600 0.163 0.000 1.143 167 S CA -0.755 57.524 58.200 0.131 0.000 0.865 167 S CB 1.168 64.380 63.200 0.019 0.000 1.102 167 S HN 0.557 nan 8.310 nan 0.000 0.454 168 Y N 3.583 123.907 120.300 0.039 0.000 2.373 168 Y HA 0.640 5.190 4.550 -0.000 0.000 0.336 168 Y C -0.737 175.170 175.900 0.011 0.000 0.979 168 Y CA -0.614 57.507 58.100 0.034 0.000 1.080 168 Y CB 1.501 40.007 38.460 0.077 0.000 1.190 168 Y HN 0.778 nan 8.280 nan 0.000 0.446 169 N N 4.249 122.601 118.700 -0.580 0.000 2.434 169 N HA 0.096 4.836 4.740 -0.000 0.000 0.272 169 N C -0.936 174.214 175.510 -0.600 0.000 1.040 169 N CA -0.217 52.583 53.050 -0.418 0.000 0.956 169 N CB 0.705 39.025 38.487 -0.279 0.000 1.108 169 N HN 0.718 nan 8.380 nan 0.000 0.481 170 N N 2.050 120.670 118.700 -0.133 0.000 2.671 170 N HA -0.015 4.725 4.740 -0.000 0.000 0.274 170 N C 0.594 176.108 175.510 0.005 0.000 1.188 170 N CA 0.030 53.125 53.050 0.076 0.000 1.065 170 N CB -0.156 38.442 38.487 0.185 0.000 1.415 170 N HN 0.573 nan 8.380 nan 0.000 0.511 171 T N -1.476 113.041 114.554 -0.061 0.000 3.118 171 T HA 0.052 4.402 4.350 -0.000 0.000 0.260 171 T C 0.835 175.555 174.700 0.032 0.000 1.139 171 T CA 0.129 62.212 62.100 -0.029 0.000 1.085 171 T CB -0.051 68.780 68.868 -0.062 0.000 0.934 171 T HN 0.231 nan 8.240 nan 0.000 0.518 172 N N 1.922 120.671 118.700 0.081 0.000 2.354 172 N HA 0.117 4.856 4.740 -0.000 0.000 0.246 172 N C 0.505 176.060 175.510 0.075 0.000 1.285 172 N CA -0.120 52.983 53.050 0.089 0.000 0.925 172 N CB 0.500 39.060 38.487 0.123 0.000 1.174 172 N HN 0.412 nan 8.380 nan 0.000 0.478 173 Q N 0.251 120.093 119.800 0.070 0.000 2.212 173 Q HA 0.128 4.468 4.340 -0.000 0.000 0.213 173 Q C -0.735 175.309 176.000 0.072 0.000 0.874 173 Q CA 0.169 56.008 55.803 0.061 0.000 0.965 173 Q CB 0.380 29.148 28.738 0.049 0.000 1.074 173 Q HN 0.434 nan 8.270 nan 0.000 0.473 174 E N 0.172 120.427 120.200 0.092 0.000 2.277 174 E HA 0.196 4.546 4.350 -0.000 0.000 0.266 174 E C -1.246 175.429 176.600 0.125 0.000 0.901 174 E CA -0.708 55.755 56.400 0.105 0.000 0.782 174 E CB 1.203 30.973 29.700 0.117 0.000 1.228 174 E HN -0.047 nan 8.360 nan 0.000 0.424 175 D N 1.139 121.619 120.400 0.132 0.000 2.450 175 D HA 0.088 4.728 4.640 -0.000 0.000 0.247 175 D C -0.753 175.660 176.300 0.189 0.000 1.162 175 D CA 0.027 54.122 54.000 0.158 0.000 0.879 175 D CB 0.490 41.387 40.800 0.162 0.000 1.163 175 D HN 0.079 nan 8.370 nan 0.000 0.472 176 L N 3.820 125.160 121.223 0.195 0.000 2.287 176 L HA 0.287 4.627 4.340 -0.000 0.000 0.287 176 L C -0.850 176.157 176.870 0.228 0.000 1.022 176 L CA -0.804 54.154 54.840 0.196 0.000 0.814 176 L CB 1.439 43.607 42.059 0.182 0.000 1.217 176 L HN 0.250 nan 8.230 nan 0.000 0.420 177 L N 6.662 128.024 121.223 0.232 0.000 2.281 177 L HA 0.632 4.972 4.340 -0.000 0.000 0.285 177 L C -0.615 176.408 176.870 0.256 0.000 1.074 177 L CA 0.077 55.077 54.840 0.267 0.000 0.817 177 L CB 1.288 43.450 42.059 0.173 0.000 1.168 177 L HN 0.453 nan 8.230 nan 0.000 0.434 178 V N 6.582 126.710 119.914 0.357 0.000 2.789 178 V HA 0.684 4.804 4.120 -0.000 0.000 0.311 178 V C -1.304 175.121 176.094 0.551 0.000 1.073 178 V CA -0.641 61.882 62.300 0.373 0.000 0.921 178 V CB 2.033 34.062 31.823 0.343 0.000 1.009 178 V HN 0.732 nan 8.190 nan 0.000 0.426 179 L N 5.877 127.373 121.223 0.454 0.000 2.401 179 L HA 0.838 5.178 4.340 -0.000 0.000 0.266 179 L C -0.632 176.504 176.870 0.443 0.000 0.991 179 L CA -0.389 54.657 54.840 0.343 0.000 0.818 179 L CB 1.952 44.070 42.059 0.099 0.000 1.321 179 L HN 1.005 nan 8.230 nan 0.000 0.413 180 W N 1.314 122.716 121.300 0.169 0.000 3.069 180 W HA 0.916 5.575 4.660 -0.000 0.000 0.390 180 W C -0.806 175.831 176.519 0.196 0.000 1.130 180 W CA -0.907 56.486 57.345 0.080 0.000 1.138 180 W CB 1.293 30.791 29.460 0.063 0.000 1.497 180 W HN 0.649 nan 8.180 nan 0.000 0.600 181 G N 0.489 109.422 108.800 0.222 0.000 2.673 181 G HA2 0.525 4.484 3.960 -0.000 0.000 0.292 181 G HA3 0.525 4.484 3.960 -0.000 0.000 0.292 181 G C -2.477 172.422 174.900 -0.002 0.000 1.450 181 G CA -1.071 43.974 45.100 -0.092 0.000 0.837 181 G HN 0.961 nan 8.290 nan 0.000 0.505 182 I N 0.519 121.019 120.570 -0.116 0.000 2.525 182 I HA 0.511 4.681 4.170 -0.000 0.000 0.301 182 I C -0.352 175.493 176.117 -0.455 0.000 0.992 182 I CA -1.008 60.198 61.300 -0.157 0.000 1.162 182 I CB 1.793 39.762 38.000 -0.052 0.000 1.332 182 I HN 0.680 nan 8.210 nan 0.000 0.458 183 H N 6.529 125.313 119.070 -0.476 0.000 2.467 183 H HA 0.362 4.917 4.556 -0.000 0.000 0.331 183 H C -1.295 173.782 175.328 -0.417 0.000 1.120 183 H CA -0.674 55.103 56.048 -0.451 0.000 1.270 183 H CB 1.042 30.657 29.762 -0.245 0.000 1.466 183 H HN 0.583 nan 8.280 nan 0.000 0.504 184 H N 5.396 124.105 119.070 -0.602 0.000 2.718 184 H HA 0.241 4.797 4.556 -0.000 0.000 0.295 184 H C -2.427 172.552 175.328 -0.582 0.000 1.051 184 H CA -2.037 53.729 56.048 -0.470 0.000 1.260 184 H CB 1.279 30.932 29.762 -0.182 0.000 1.403 184 H HN 0.524 nan 8.280 nan 0.000 0.488 185 P HA 0.047 nan 4.420 nan 0.000 0.276 185 P C 1.004 178.335 177.300 0.052 0.000 1.252 185 P CA -0.466 62.610 63.100 -0.040 0.000 0.802 185 P CB 1.556 33.346 31.700 0.151 0.000 1.035 186 N N 0.382 119.145 118.700 0.106 0.000 2.353 186 N HA -0.025 4.715 4.740 -0.000 0.000 0.185 186 N C -0.479 175.066 175.510 0.058 0.000 1.098 186 N CA 0.496 53.590 53.050 0.074 0.000 0.872 186 N CB 0.269 38.804 38.487 0.081 0.000 0.970 186 N HN 0.566 nan 8.380 nan 0.000 0.467 187 D N -2.933 117.508 120.400 0.068 0.000 2.692 187 D HA 0.283 4.923 4.640 -0.000 0.000 0.290 187 D C 0.277 176.612 176.300 0.058 0.000 1.281 187 D CA -0.451 53.581 54.000 0.052 0.000 0.804 187 D CB 0.385 41.212 40.800 0.044 0.000 1.331 187 D HN -0.150 nan 8.370 nan 0.000 0.432 188 A N 0.219 123.066 122.820 0.045 0.000 1.933 188 A HA 0.159 4.479 4.320 -0.000 0.000 0.218 188 A C 2.193 179.806 177.584 0.047 0.000 1.175 188 A CA 2.647 54.710 52.037 0.045 0.000 0.628 188 A CB -1.388 17.632 19.000 0.033 0.000 0.814 188 A HN 0.860 nan 8.150 nan 0.000 0.444 189 A N -0.102 122.743 122.820 0.042 0.000 1.917 189 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 189 A C 1.916 179.526 177.584 0.044 0.000 1.182 189 A CA 1.851 53.910 52.037 0.036 0.000 0.633 189 A CB -0.573 18.446 19.000 0.031 0.000 0.819 189 A HN 0.651 nan 8.150 nan 0.000 0.448 190 E N -1.214 119.027 120.200 0.067 0.000 2.208 190 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 190 E C 2.174 178.844 176.600 0.116 0.000 0.988 190 E CA 1.085 57.541 56.400 0.092 0.000 0.828 190 E CB -0.068 29.718 29.700 0.144 0.000 0.763 190 E HN 0.813 nan 8.360 nan 0.000 0.478 191 Q N 0.028 119.906 119.800 0.130 0.000 2.187 191 Q HA -0.086 4.254 4.340 -0.000 0.000 0.199 191 Q C 1.754 177.831 176.000 0.129 0.000 0.957 191 Q CA 1.339 57.258 55.803 0.193 0.000 0.857 191 Q CB 0.291 29.121 28.738 0.154 0.000 0.929 191 Q HN 0.149 nan 8.270 nan 0.000 0.453 192 T N 0.579 115.171 114.554 0.063 0.000 2.701 192 T HA -0.118 4.232 4.350 -0.000 0.000 0.263 192 T C 1.501 176.191 174.700 -0.016 0.000 1.040 192 T CA 1.284 63.402 62.100 0.031 0.000 1.147 192 T CB -0.148 68.734 68.868 0.022 0.000 0.865 192 T HN 0.241 nan 8.240 nan 0.000 0.426 193 K N 0.491 120.872 120.400 -0.033 0.000 2.071 193 K HA -0.161 4.159 4.320 -0.000 0.000 0.217 193 K C 1.995 178.487 176.600 -0.180 0.000 1.054 193 K CA 1.635 57.872 56.287 -0.085 0.000 0.937 193 K CB -0.314 32.142 32.500 -0.074 0.000 0.719 193 K HN 0.285 nan 8.250 nan 0.000 0.454 194 L N -2.335 118.714 121.223 -0.290 0.000 2.470 194 L HA 0.033 4.373 4.340 -0.000 0.000 0.219 194 L C 0.858 177.207 176.870 -0.867 0.000 1.071 194 L CA 0.398 54.817 54.840 -0.702 0.000 0.850 194 L CB 0.366 41.792 42.059 -1.055 0.000 1.040 194 L HN 0.188 nan 8.230 nan 0.000 0.475 195 Y N -2.564 117.676 120.300 -0.101 0.000 2.666 195 Y HA 0.205 4.755 4.550 -0.000 0.000 0.260 195 Y C 1.354 177.179 175.900 -0.125 0.000 1.089 195 Y CA -0.198 57.768 58.100 -0.224 0.000 1.246 195 Y CB 0.505 38.715 38.460 -0.416 0.000 1.353 195 Y HN -0.047 nan 8.280 nan 0.000 0.558 196 Q N 1.080 120.922 119.800 0.070 0.000 2.070 196 Q HA -0.321 4.019 4.340 -0.000 0.000 0.177 196 Q C -0.652 175.391 176.000 0.072 0.000 2.921 196 Q CA 2.228 58.075 55.803 0.074 0.000 0.206 196 Q CB -1.484 27.319 28.738 0.108 0.000 0.258 196 Q HN 0.607 nan 8.270 nan 0.000 0.373 197 N N 2.528 121.273 118.700 0.074 0.000 2.356 197 N HA 0.040 4.780 4.740 -0.000 0.000 0.252 197 N C -1.883 173.655 175.510 0.046 0.000 1.241 197 N CA 0.219 53.306 53.050 0.061 0.000 0.861 197 N CB 0.596 39.119 38.487 0.060 0.000 1.075 197 N HN 0.416 nan 8.380 nan 0.000 0.461 198 P HA -0.045 nan 4.420 nan 0.000 0.213 198 P C -0.252 177.070 177.300 0.036 0.000 1.176 198 P CA 1.041 64.166 63.100 0.041 0.000 0.894 198 P CB -0.003 31.720 31.700 0.039 0.000 0.771 199 T N 1.343 115.924 114.554 0.045 0.000 2.856 199 T HA 0.479 4.829 4.350 -0.000 0.000 0.292 199 T C 0.293 175.038 174.700 0.076 0.000 0.980 199 T CA -0.126 62.007 62.100 0.055 0.000 1.091 199 T CB 0.572 69.474 68.868 0.057 0.000 0.936 199 T HN 0.295 nan 8.240 nan 0.000 0.503 200 T N 0.100 114.702 114.554 0.080 0.000 2.868 200 T HA 0.718 5.068 4.350 -0.000 0.000 0.306 200 T C -1.282 173.515 174.700 0.160 0.000 1.224 200 T CA -1.085 61.056 62.100 0.069 0.000 1.012 200 T CB 1.500 70.314 68.868 -0.090 0.000 1.221 200 T HN 0.793 nan 8.240 nan 0.000 0.499 201 Y N -0.581 119.691 120.300 -0.046 0.000 2.705 201 Y HA 0.874 5.423 4.550 -0.000 0.000 0.332 201 Y C -2.017 173.846 175.900 -0.060 0.000 1.221 201 Y CA -1.854 56.222 58.100 -0.040 0.000 1.059 201 Y CB 1.276 39.718 38.460 -0.030 0.000 1.298 201 Y HN 0.767 nan 8.280 nan 0.000 0.459 202 I N 2.099 122.678 120.570 0.016 0.000 2.619 202 I HA 0.508 4.678 4.170 -0.000 0.000 0.292 202 I C -1.197 174.965 176.117 0.075 0.000 1.100 202 I CA -0.926 60.309 61.300 -0.108 0.000 1.043 202 I CB 2.576 40.577 38.000 0.002 0.000 1.239 202 I HN 0.752 nan 8.210 nan 0.000 0.420 203 S N 4.837 120.542 115.700 0.008 0.000 2.745 203 S HA 0.582 5.052 4.470 -0.000 0.000 0.283 203 S C -0.819 173.719 174.600 -0.103 0.000 1.170 203 S CA -0.693 57.525 58.200 0.031 0.000 1.119 203 S CB 1.011 64.292 63.200 0.135 0.000 1.035 203 S HN 0.240 nan 8.310 nan 0.000 0.483 204 V N 2.874 122.689 119.914 -0.165 0.000 2.465 204 V HA 0.825 4.945 4.120 -0.000 0.000 0.279 204 V C 0.857 176.759 176.094 -0.319 0.000 1.045 204 V CA 0.039 62.088 62.300 -0.418 0.000 0.938 204 V CB 1.172 32.680 31.823 -0.524 0.000 0.986 204 V HN 1.067 nan 8.190 nan 0.000 0.467 205 G N 2.475 111.045 108.800 -0.382 0.000 2.701 205 G HA2 0.718 4.678 3.960 -0.000 0.000 0.300 205 G HA3 0.718 4.678 3.960 -0.000 0.000 0.300 205 G C -0.530 174.244 174.900 -0.209 0.000 1.410 205 G CA 0.209 45.173 45.100 -0.227 0.000 1.014 205 G HN 0.905 nan 8.290 nan 0.000 0.509 206 T N -1.997 112.479 114.554 -0.129 0.000 2.564 206 T HA 0.517 4.867 4.350 -0.000 0.000 0.265 206 T C 1.495 176.163 174.700 -0.053 0.000 0.908 206 T CA 0.673 62.721 62.100 -0.087 0.000 1.166 206 T CB 0.757 69.589 68.868 -0.061 0.000 1.497 206 T HN 0.278 nan 8.240 nan 0.000 0.484 207 S N 0.790 116.472 115.700 -0.030 0.000 2.343 207 S HA -0.062 4.408 4.470 -0.000 0.000 0.219 207 S C 2.270 176.859 174.600 -0.017 0.000 1.033 207 S CA 2.420 60.609 58.200 -0.019 0.000 1.014 207 S CB -0.948 62.249 63.200 -0.005 0.000 0.915 207 S HN 1.002 nan 8.310 nan 0.000 0.435 208 T N -0.280 114.267 114.554 -0.012 0.000 2.925 208 T HA 0.180 4.530 4.350 -0.000 0.000 0.245 208 T C 0.674 175.362 174.700 -0.020 0.000 1.025 208 T CA -0.090 62.004 62.100 -0.010 0.000 1.149 208 T CB -0.622 68.246 68.868 -0.000 0.000 0.866 208 T HN 0.128 nan 8.240 nan 0.000 0.437 209 L N 3.195 124.404 121.223 -0.023 0.000 2.453 209 L HA 0.479 4.819 4.340 -0.000 0.000 0.272 209 L C -0.253 176.588 176.870 -0.047 0.000 1.182 209 L CA 0.116 54.939 54.840 -0.028 0.000 0.858 209 L CB 0.329 42.381 42.059 -0.013 0.000 1.120 209 L HN 0.467 nan 8.230 nan 0.000 0.474 210 N N 4.108 122.783 118.700 -0.042 0.000 2.722 210 N HA 0.170 4.910 4.740 -0.000 0.000 0.242 210 N C -1.462 174.021 175.510 -0.044 0.000 1.398 210 N CA -0.391 52.630 53.050 -0.048 0.000 0.755 210 N CB 0.590 39.053 38.487 -0.039 0.000 1.268 210 N HN 0.799 nan 8.380 nan 0.000 0.522 211 Q N 1.561 121.332 119.800 -0.049 0.000 2.306 211 Q HA 0.559 4.899 4.340 -0.000 0.000 0.265 211 Q C -1.182 174.799 176.000 -0.031 0.000 1.022 211 Q CA -0.645 55.130 55.803 -0.047 0.000 0.853 211 Q CB 1.845 30.556 28.738 -0.045 0.000 1.327 211 Q HN 0.323 nan 8.270 nan 0.000 0.449 212 R N 3.923 124.410 120.500 -0.022 0.000 2.549 212 R HA 0.380 4.720 4.340 -0.000 0.000 0.291 212 R C -1.607 174.715 176.300 0.038 0.000 1.164 212 R CA -0.310 55.806 56.100 0.027 0.000 0.973 212 R CB 0.952 31.258 30.300 0.010 0.000 1.210 212 R HN 0.675 nan 8.270 nan 0.000 0.422 213 L N 3.549 124.817 121.223 0.076 0.000 2.331 213 L HA 0.706 5.046 4.340 -0.000 0.000 0.275 213 L C -0.435 176.510 176.870 0.126 0.000 1.022 213 L CA -1.229 53.664 54.840 0.089 0.000 0.812 213 L CB 2.086 44.207 42.059 0.102 0.000 1.257 213 L HN 0.200 nan 8.230 nan 0.000 0.435 214 V N 2.124 122.114 119.914 0.128 0.000 2.525 214 V HA 0.364 4.484 4.120 -0.000 0.000 0.299 214 V C -2.320 173.857 176.094 0.138 0.000 1.034 214 V CA -1.387 60.980 62.300 0.112 0.000 0.863 214 V CB 2.140 34.012 31.823 0.080 0.000 0.999 214 V HN 0.613 nan 8.190 nan 0.000 0.423 215 P HA 0.418 nan 4.420 nan 0.000 0.282 215 P C -0.726 176.659 177.300 0.142 0.000 1.262 215 P CA -0.436 62.790 63.100 0.211 0.000 0.773 215 P CB 0.494 32.222 31.700 0.048 0.000 0.879 216 R N 3.444 123.995 120.500 0.085 0.000 2.196 216 R HA 0.412 4.752 4.340 -0.000 0.000 0.340 216 R C 0.163 176.435 176.300 -0.048 0.000 1.043 216 R CA -0.541 55.526 56.100 -0.056 0.000 0.883 216 R CB 0.326 30.522 30.300 -0.174 0.000 1.078 216 R HN 0.481 nan 8.270 nan 0.000 0.462 217 I N 2.452 123.016 120.570 -0.010 0.000 2.395 217 I HA 0.411 4.581 4.170 -0.000 0.000 0.289 217 I C 0.295 176.405 176.117 -0.013 0.000 1.023 217 I CA -0.065 61.234 61.300 -0.001 0.000 1.350 217 I CB 1.342 39.352 38.000 0.016 0.000 1.409 217 I HN 0.639 nan 8.210 nan 0.000 0.507 218 A N 3.812 126.626 122.820 -0.010 0.000 2.589 218 A HA 0.535 4.855 4.320 -0.000 0.000 0.296 218 A C -0.526 177.059 177.584 0.001 0.000 1.062 218 A CA -0.542 51.488 52.037 -0.013 0.000 0.686 218 A CB 1.718 20.697 19.000 -0.035 0.000 1.282 218 A HN 0.549 nan 8.150 nan 0.000 0.404 219 T N 1.201 115.757 114.554 0.003 0.000 2.794 219 T HA 0.606 4.956 4.350 -0.000 0.000 0.296 219 T C -0.062 174.641 174.700 0.004 0.000 0.949 219 T CA -0.019 62.086 62.100 0.008 0.000 1.101 219 T CB -0.288 68.585 68.868 0.009 0.000 0.905 219 T HN 0.896 nan 8.240 nan 0.000 0.516 220 R N 2.219 122.724 120.500 0.008 0.000 2.663 220 R HA 0.557 4.897 4.340 -0.000 0.000 0.267 220 R C -0.689 175.614 176.300 0.006 0.000 1.038 220 R CA -1.064 55.039 56.100 0.005 0.000 0.886 220 R CB 0.701 31.002 30.300 0.002 0.000 1.249 220 R HN 0.574 nan 8.270 nan 0.000 0.463 221 S N 0.651 116.352 115.700 0.002 0.000 2.572 221 S HA 0.109 4.579 4.470 -0.000 0.000 0.279 221 S C -0.057 174.540 174.600 -0.004 0.000 1.341 221 S CA -0.826 57.375 58.200 0.000 0.000 1.043 221 S CB 0.992 64.192 63.200 -0.000 0.000 0.887 221 S HN 0.643 nan 8.310 nan 0.000 0.516 222 K N 1.725 122.121 120.400 -0.007 0.000 2.285 222 K HA 0.430 4.750 4.320 -0.000 0.000 0.286 222 K C -1.330 175.256 176.600 -0.025 0.000 1.072 222 K CA -0.495 55.782 56.287 -0.016 0.000 0.913 222 K CB 0.387 32.881 32.500 -0.011 0.000 1.067 222 K HN 0.521 nan 8.250 nan 0.000 0.479 223 V N 5.169 125.057 119.914 -0.043 0.000 2.513 223 V HA 0.150 4.270 4.120 -0.000 0.000 0.299 223 V C -0.272 175.779 176.094 -0.072 0.000 1.035 223 V CA -0.740 61.533 62.300 -0.046 0.000 0.889 223 V CB 1.272 33.070 31.823 -0.042 0.000 0.988 223 V HN 1.058 nan 8.190 nan 0.000 0.440 224 N N 3.777 122.448 118.700 -0.050 0.000 2.714 224 N HA -0.188 4.552 4.740 -0.000 0.000 0.253 224 N C 1.037 176.512 175.510 -0.058 0.000 1.024 224 N CA 1.426 54.445 53.050 -0.051 0.000 0.726 224 N CB -0.956 37.493 38.487 -0.063 0.000 0.908 224 N HN 1.443 nan 8.380 nan 0.000 0.542 225 G N -1.581 107.196 108.800 -0.038 0.000 2.212 225 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.267 225 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.267 225 G C 0.023 174.899 174.900 -0.040 0.000 1.002 225 G CA 1.126 46.211 45.100 -0.026 0.000 0.729 225 G HN 0.639 nan 8.290 nan 0.000 0.517 226 Q N -1.335 118.414 119.800 -0.084 0.000 2.421 226 Q HA 0.772 5.112 4.340 -0.000 0.000 0.280 226 Q C 0.610 176.549 176.000 -0.102 0.000 1.085 226 Q CA 0.051 55.771 55.803 -0.137 0.000 0.807 226 Q CB 1.830 30.341 28.738 -0.379 0.000 1.405 226 Q HN 0.263 nan 8.270 nan 0.000 0.419 227 S N 0.706 116.382 115.700 -0.041 0.000 2.942 227 S HA 0.397 4.867 4.470 -0.000 0.000 0.220 227 S C 0.580 175.211 174.600 0.053 0.000 0.945 227 S CA 0.493 58.700 58.200 0.011 0.000 0.851 227 S CB -0.521 62.708 63.200 0.047 0.000 0.820 227 S HN 0.807 nan 8.310 nan 0.000 0.624 228 G N 3.145 112.037 108.800 0.154 0.000 2.562 228 G HA2 0.329 4.289 3.960 -0.000 0.000 0.233 228 G HA3 0.329 4.289 3.960 -0.000 0.000 0.233 228 G C -0.420 174.654 174.900 0.291 0.000 1.266 228 G CA -0.181 45.075 45.100 0.260 0.000 0.852 228 G HN 0.479 nan 8.290 nan 0.000 0.581 229 R N 0.971 121.637 120.500 0.278 0.000 2.778 229 R HA 0.484 4.824 4.340 -0.000 0.000 0.277 229 R C -0.230 176.230 176.300 0.265 0.000 0.977 229 R CA -0.791 55.474 56.100 0.275 0.000 0.950 229 R CB 1.738 32.146 30.300 0.180 0.000 1.165 229 R HN 0.489 nan 8.270 nan 0.000 0.474 230 M N 1.410 121.090 119.600 0.134 0.000 2.125 230 M HA 0.285 4.765 4.480 -0.000 0.000 0.321 230 M C -0.238 175.774 176.300 -0.479 0.000 0.983 230 M CA -0.393 54.737 55.300 -0.283 0.000 0.934 230 M CB 2.146 34.454 32.600 -0.487 0.000 1.542 230 M HN 0.453 nan 8.290 nan 0.000 0.424 231 E N 3.879 123.773 120.200 -0.509 0.000 2.081 231 E HA 0.427 4.777 4.350 -0.000 0.000 0.276 231 E C -1.526 174.587 176.600 -0.811 0.000 0.950 231 E CA -0.387 55.732 56.400 -0.468 0.000 0.776 231 E CB 0.915 30.544 29.700 -0.119 0.000 1.094 231 E HN 0.425 nan 8.360 nan 0.000 0.402 232 F N 3.598 123.121 119.950 -0.711 0.000 2.378 232 F HA 0.479 5.006 4.527 -0.000 0.000 0.325 232 F C 0.027 175.168 175.800 -1.098 0.000 1.097 232 F CA -0.315 57.163 58.000 -0.870 0.000 1.079 232 F CB 0.796 39.132 39.000 -1.107 0.000 1.240 232 F HN 0.402 nan 8.300 nan 0.000 0.519 233 F N -0.133 119.542 119.950 -0.459 0.000 2.664 233 F HA 0.570 5.097 4.527 -0.000 0.000 0.329 233 F C -0.697 174.748 175.800 -0.592 0.000 1.090 233 F CA -1.022 56.672 58.000 -0.510 0.000 0.978 233 F CB 1.964 40.510 39.000 -0.756 0.000 1.378 233 F HN 0.497 nan 8.300 nan 0.000 0.495 234 W N -0.728 120.359 121.300 -0.355 0.000 2.923 234 W HA 0.709 5.369 4.660 -0.000 0.000 0.373 234 W C -1.900 174.706 176.519 0.144 0.000 1.205 234 W CA -0.981 56.272 57.345 -0.152 0.000 1.180 234 W CB 1.114 30.647 29.460 0.121 0.000 1.477 234 W HN 0.696 nan 8.180 nan 0.000 0.581 235 T N 0.292 115.150 114.554 0.506 0.000 2.843 235 T HA 0.434 4.784 4.350 -0.000 0.000 0.337 235 T C -2.113 172.852 174.700 0.443 0.000 1.754 235 T CA -0.594 61.688 62.100 0.305 0.000 1.052 235 T CB 1.101 70.169 68.868 0.333 0.000 1.588 235 T HN 0.443 nan 8.240 nan 0.000 0.493 236 I N 3.660 124.423 120.570 0.322 0.000 2.330 236 I HA 0.392 4.562 4.170 -0.000 0.000 0.286 236 I C -0.499 175.745 176.117 0.212 0.000 1.025 236 I CA -0.845 60.634 61.300 0.298 0.000 1.197 236 I CB 1.393 39.568 38.000 0.292 0.000 1.358 236 I HN 0.411 nan 8.210 nan 0.000 0.467 237 L N 7.951 129.300 121.223 0.210 0.000 2.315 237 L HA 0.287 4.627 4.340 -0.000 0.000 0.283 237 L C 0.169 177.127 176.870 0.147 0.000 1.089 237 L CA -0.185 54.755 54.840 0.166 0.000 0.833 237 L CB 0.178 42.349 42.059 0.187 0.000 1.170 237 L HN 0.343 nan 8.230 nan 0.000 0.442 238 K N 7.261 127.729 120.400 0.112 0.000 2.326 238 K HA 0.293 4.612 4.320 -0.000 0.000 0.275 238 K C -2.315 174.337 176.600 0.086 0.000 1.018 238 K CA -1.539 54.805 56.287 0.095 0.000 0.962 238 K CB 0.386 32.930 32.500 0.072 0.000 0.953 238 K HN 0.391 nan 8.250 nan 0.000 0.475 239 P HA -0.082 nan 4.420 nan 0.000 0.260 239 P C -1.018 176.308 177.300 0.044 0.000 1.185 239 P CA 0.700 63.842 63.100 0.070 0.000 0.763 239 P CB 0.152 31.891 31.700 0.064 0.000 0.776 240 N N -1.050 117.669 118.700 0.031 0.000 2.993 240 N HA -0.122 4.618 4.740 -0.000 0.000 0.207 240 N C -0.300 175.209 175.510 -0.002 0.000 0.916 240 N CA 0.299 53.351 53.050 0.004 0.000 1.033 240 N CB -1.161 37.329 38.487 0.004 0.000 1.028 240 N HN 0.455 nan 8.380 nan 0.000 0.565 241 D N 0.855 121.265 120.400 0.017 0.000 2.177 241 D HA 0.653 5.293 4.640 -0.000 0.000 0.247 241 D C -0.165 176.139 176.300 0.006 0.000 1.063 241 D CA 0.064 54.070 54.000 0.009 0.000 0.867 241 D CB 1.405 42.219 40.800 0.024 0.000 1.168 241 D HN 0.299 nan 8.370 nan 0.000 0.445 242 A N 3.269 126.074 122.820 -0.024 0.000 2.272 242 A HA 0.615 4.935 4.320 -0.000 0.000 0.275 242 A C -0.237 177.321 177.584 -0.043 0.000 1.096 242 A CA -0.547 51.469 52.037 -0.035 0.000 0.822 242 A CB 0.457 19.420 19.000 -0.061 0.000 1.088 242 A HN 0.661 nan 8.150 nan 0.000 0.495 243 I N 0.939 121.469 120.570 -0.067 0.000 2.560 243 I HA 0.274 4.444 4.170 -0.000 0.000 0.283 243 I C -1.492 174.390 176.117 -0.392 0.000 1.115 243 I CA -0.584 60.574 61.300 -0.237 0.000 1.066 243 I CB 1.046 38.930 38.000 -0.193 0.000 1.221 243 I HN 0.690 nan 8.210 nan 0.000 0.450 244 N N 7.896 126.328 118.700 -0.446 0.000 2.424 244 N HA 0.407 5.147 4.740 -0.000 0.000 0.271 244 N C -1.351 173.857 175.510 -0.504 0.000 0.985 244 N CA -0.377 52.467 53.050 -0.345 0.000 0.921 244 N CB 1.485 39.873 38.487 -0.166 0.000 1.149 244 N HN 0.274 nan 8.380 nan 0.000 0.492 245 F N 0.629 120.510 119.950 -0.116 0.000 2.399 245 F HA 0.397 4.924 4.527 -0.000 0.000 0.328 245 F C 0.852 176.527 175.800 -0.208 0.000 1.084 245 F CA -0.684 57.187 58.000 -0.215 0.000 1.053 245 F CB 1.408 40.287 39.000 -0.202 0.000 1.209 245 F HN 0.392 nan 8.300 nan 0.000 0.502 246 E N 1.090 121.225 120.200 -0.109 0.000 2.311 246 E HA 0.510 4.860 4.350 -0.000 0.000 0.281 246 E C -1.751 174.618 176.600 -0.384 0.000 0.905 246 E CA -0.456 55.855 56.400 -0.148 0.000 0.778 246 E CB 1.831 31.527 29.700 -0.005 0.000 1.240 246 E HN 0.585 nan 8.360 nan 0.000 0.410 247 S N 2.944 118.366 115.700 -0.464 0.000 2.535 247 S HA 0.319 4.789 4.470 -0.000 0.000 0.272 247 S C -1.018 173.398 174.600 -0.307 0.000 1.149 247 S CA -0.659 57.164 58.200 -0.629 0.000 0.888 247 S CB 0.928 63.747 63.200 -0.635 0.000 1.110 247 S HN 0.643 nan 8.310 nan 0.000 0.463 248 N N 2.102 120.600 118.700 -0.337 0.000 2.282 248 N HA 0.383 5.122 4.740 -0.000 0.000 0.240 248 N C 0.124 175.637 175.510 0.005 0.000 1.182 248 N CA 0.174 53.259 53.050 0.059 0.000 0.874 248 N CB 0.886 39.398 38.487 0.042 0.000 1.126 248 N HN 0.944 nan 8.380 nan 0.000 0.516 249 G N 0.196 108.873 108.800 -0.204 0.000 2.404 249 G HA2 0.298 4.258 3.960 -0.000 0.000 0.298 249 G HA3 0.298 4.258 3.960 -0.000 0.000 0.298 249 G C -1.090 173.461 174.900 -0.581 0.000 1.577 249 G CA -0.631 44.058 45.100 -0.685 0.000 0.847 249 G HN 0.213 nan 8.290 nan 0.000 0.598 250 N N -1.423 116.659 118.700 -1.030 0.000 2.735 250 N HA -0.215 4.525 4.740 -0.000 0.000 0.248 250 N C -0.021 175.414 175.510 -0.126 0.000 1.083 250 N CA 1.004 53.552 53.050 -0.836 0.000 0.703 250 N CB -1.546 36.524 38.487 -0.695 0.000 1.005 250 N HN 0.593 nan 8.380 nan 0.000 0.550 251 F N 0.500 120.375 119.950 -0.125 0.000 2.371 251 F HA 0.560 5.087 4.527 -0.000 0.000 0.329 251 F C 0.454 176.233 175.800 -0.036 0.000 1.107 251 F CA -1.080 56.886 58.000 -0.057 0.000 1.137 251 F CB 0.626 39.590 39.000 -0.060 0.000 1.214 251 F HN -0.037 nan 8.300 nan 0.000 0.536 252 I N 5.035 125.377 120.570 -0.381 0.000 2.623 252 I HA 0.270 4.440 4.170 -0.000 0.000 0.275 252 I C -0.099 175.519 176.117 -0.832 0.000 1.108 252 I CA -0.293 60.725 61.300 -0.470 0.000 1.120 252 I CB 1.020 38.873 38.000 -0.246 0.000 1.249 252 I HN 0.608 nan 8.210 nan 0.000 0.500 253 A N 6.680 128.742 122.820 -1.263 0.000 2.406 253 A HA 0.541 4.861 4.320 -0.000 0.000 0.243 253 A C -2.398 174.931 177.584 -0.424 0.000 1.082 253 A CA -0.884 50.426 52.037 -1.212 0.000 0.786 253 A CB -0.337 18.192 19.000 -0.784 0.000 1.029 253 A HN 0.300 nan 8.150 nan 0.000 0.495 254 P HA 0.136 nan 4.420 nan 0.000 0.269 254 P C 0.306 177.584 177.300 -0.036 0.000 1.215 254 P CA 0.073 63.127 63.100 -0.077 0.000 0.780 254 P CB 0.847 32.525 31.700 -0.036 0.000 0.898 255 E N 0.913 121.069 120.200 -0.074 0.000 2.280 255 E HA 0.052 4.402 4.350 -0.000 0.000 0.197 255 E C -0.354 176.001 176.600 -0.408 0.000 0.913 255 E CA 0.222 56.478 56.400 -0.239 0.000 0.995 255 E CB 0.208 29.716 29.700 -0.320 0.000 0.991 255 E HN 0.407 nan 8.360 nan 0.000 0.484 256 Y N 0.153 120.370 120.300 -0.138 0.000 2.446 256 Y HA 0.660 5.210 4.550 -0.000 0.000 0.338 256 Y C 0.118 175.822 175.900 -0.327 0.000 1.055 256 Y CA -0.900 57.050 58.100 -0.250 0.000 1.101 256 Y CB 1.904 40.173 38.460 -0.318 0.000 1.221 256 Y HN 0.078 nan 8.280 nan 0.000 0.460 257 A N 1.430 124.124 122.820 -0.209 0.000 2.347 257 A HA 0.832 5.152 4.320 -0.000 0.000 0.301 257 A C -2.047 175.267 177.584 -0.450 0.000 1.163 257 A CA -0.733 51.158 52.037 -0.243 0.000 0.860 257 A CB 0.875 19.797 19.000 -0.131 0.000 1.367 257 A HN 0.715 nan 8.150 nan 0.000 0.461 258 Y N -0.353 119.850 120.300 -0.162 0.000 2.409 258 Y HA 0.517 5.067 4.550 -0.000 0.000 0.343 258 Y C 0.140 176.010 175.900 -0.049 0.000 0.973 258 Y CA -0.367 57.565 58.100 -0.281 0.000 1.064 258 Y CB 2.244 40.174 38.460 -0.883 0.000 1.207 258 Y HN 0.632 nan 8.280 nan 0.000 0.452 259 K N 4.183 124.729 120.400 0.244 0.000 2.263 259 K HA 0.449 4.769 4.320 -0.000 0.000 0.272 259 K C -0.881 175.939 176.600 0.367 0.000 1.033 259 K CA -0.400 56.034 56.287 0.245 0.000 0.884 259 K CB 0.547 33.145 32.500 0.163 0.000 1.107 259 K HN 0.620 nan 8.250 nan 0.000 0.460 260 I N 6.716 127.482 120.570 0.326 0.000 2.293 260 I HA -0.054 4.116 4.170 -0.000 0.000 0.299 260 I C 1.069 177.253 176.117 0.111 0.000 1.153 260 I CA 0.122 61.573 61.300 0.251 0.000 1.302 260 I CB 0.212 38.337 38.000 0.209 0.000 1.460 260 I HN 0.577 nan 8.210 nan 0.000 0.552 261 V N 6.973 126.924 119.914 0.063 0.000 2.365 261 V HA 0.095 4.215 4.120 -0.000 0.000 0.232 261 V C 1.237 177.334 176.094 0.005 0.000 1.065 261 V CA 0.716 63.050 62.300 0.056 0.000 1.054 261 V CB 0.223 32.113 31.823 0.110 0.000 0.685 261 V HN 0.594 nan 8.190 nan 0.000 0.480 262 K N 1.515 121.898 120.400 -0.029 0.000 2.322 262 K HA 0.308 4.628 4.320 -0.000 0.000 0.283 262 K C -0.439 176.062 176.600 -0.164 0.000 1.042 262 K CA -0.019 56.210 56.287 -0.097 0.000 0.958 262 K CB 1.044 33.462 32.500 -0.137 0.000 0.984 262 K HN 0.455 nan 8.250 nan 0.000 0.473 263 K N 0.167 120.495 120.400 -0.121 0.000 2.450 263 K HA 0.578 4.898 4.320 -0.000 0.000 0.248 263 K C 0.605 177.132 176.600 -0.123 0.000 1.056 263 K CA -0.494 55.722 56.287 -0.119 0.000 0.974 263 K CB 1.362 33.827 32.500 -0.059 0.000 1.334 263 K HN 0.719 nan 8.250 nan 0.000 0.516 264 G N 0.190 108.933 108.800 -0.095 0.000 2.938 264 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.234 264 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.234 264 G C -1.336 173.519 174.900 -0.075 0.000 1.707 264 G CA -0.419 44.634 45.100 -0.077 0.000 1.299 264 G HN 0.553 nan 8.290 nan 0.000 0.515 265 D N 1.303 121.655 120.400 -0.080 0.000 2.492 265 D HA 0.654 5.294 4.640 -0.000 0.000 0.248 265 D C -0.250 176.038 176.300 -0.021 0.000 1.101 265 D CA 0.785 54.756 54.000 -0.049 0.000 0.840 265 D CB 1.612 42.388 40.800 -0.040 0.000 1.209 265 D HN 0.927 nan 8.370 nan 0.000 0.524 266 S N 1.332 117.039 115.700 0.011 0.000 2.712 266 S HA 0.367 4.837 4.470 -0.000 0.000 0.279 266 S C -1.628 173.005 174.600 0.056 0.000 1.025 266 S CA -0.631 57.623 58.200 0.090 0.000 0.861 266 S CB 1.020 64.327 63.200 0.180 0.000 1.091 266 S HN 0.233 nan 8.310 nan 0.000 0.457 267 T N 2.812 117.413 114.554 0.079 0.000 2.908 267 T HA 0.594 4.944 4.350 -0.000 0.000 0.290 267 T C -0.203 174.535 174.700 0.063 0.000 1.034 267 T CA -0.729 61.392 62.100 0.034 0.000 1.010 267 T CB 1.032 69.897 68.868 -0.004 0.000 1.068 267 T HN 0.651 nan 8.240 nan 0.000 0.481 268 I N 2.641 123.212 120.570 0.002 0.000 2.421 268 I HA 0.243 4.413 4.170 -0.000 0.000 0.291 268 I C 0.266 176.374 176.117 -0.016 0.000 1.089 268 I CA -0.183 61.097 61.300 -0.032 0.000 1.354 268 I CB 0.297 38.245 38.000 -0.086 0.000 1.413 268 I HN 0.497 nan 8.210 nan 0.000 0.513 269 M N 7.270 126.878 119.600 0.013 0.000 2.363 269 M HA 0.377 4.857 4.480 -0.000 0.000 0.343 269 M C -0.565 175.721 176.300 -0.023 0.000 1.165 269 M CA -0.332 54.967 55.300 -0.001 0.000 1.046 269 M CB 1.190 33.800 32.600 0.018 0.000 1.648 269 M HN 0.310 nan 8.290 nan 0.000 0.452 270 K N 3.463 123.840 120.400 -0.039 0.000 2.778 270 K HA 0.231 4.551 4.320 -0.000 0.000 0.238 270 K C -0.680 175.888 176.600 -0.053 0.000 1.233 270 K CA -0.097 56.167 56.287 -0.039 0.000 1.195 270 K CB 0.421 32.907 32.500 -0.024 0.000 1.743 270 K HN 0.761 nan 8.250 nan 0.000 0.418 271 S N 0.583 116.252 115.700 -0.052 0.000 2.690 271 S HA 0.232 4.701 4.470 -0.000 0.000 0.291 271 S C 0.814 175.395 174.600 -0.031 0.000 1.138 271 S CA -0.497 57.669 58.200 -0.056 0.000 1.013 271 S CB 1.058 64.227 63.200 -0.053 0.000 1.053 271 S HN 0.294 nan 8.310 nan 0.000 0.539 272 E N 1.612 121.797 120.200 -0.024 0.000 2.472 272 E HA 0.224 4.574 4.350 -0.000 0.000 0.196 272 E C 0.416 177.017 176.600 0.002 0.000 1.033 272 E CA -0.033 56.362 56.400 -0.009 0.000 0.886 272 E CB 0.022 29.720 29.700 -0.004 0.000 0.944 272 E HN 0.516 nan 8.360 nan 0.000 0.492 273 L N 0.819 122.044 121.223 0.004 0.000 2.464 273 L HA 0.111 4.451 4.340 -0.000 0.000 0.224 273 L C 0.539 177.428 176.870 0.032 0.000 1.219 273 L CA 0.046 54.898 54.840 0.019 0.000 0.831 273 L CB 0.423 42.496 42.059 0.023 0.000 1.284 273 L HN -0.103 nan 8.230 nan 0.000 0.522 274 E N -1.480 118.748 120.200 0.046 0.000 2.359 274 E HA 0.223 4.573 4.350 -0.000 0.000 0.266 274 E C -1.440 175.228 176.600 0.114 0.000 0.920 274 E CA -0.716 55.727 56.400 0.073 0.000 0.788 274 E CB 1.135 30.870 29.700 0.060 0.000 1.279 274 E HN 0.203 nan 8.360 nan 0.000 0.438 275 Y N 1.236 121.532 120.300 -0.006 0.000 2.650 275 Y HA 0.311 4.861 4.550 -0.000 0.000 0.331 275 Y C 0.985 176.887 175.900 0.004 0.000 1.165 275 Y CA 0.769 58.867 58.100 -0.005 0.000 1.473 275 Y CB 0.630 39.081 38.460 -0.015 0.000 1.224 275 Y HN 0.562 nan 8.280 nan 0.000 0.533 276 G N 4.605 113.208 108.800 -0.327 0.000 3.523 276 G HA2 0.010 3.970 3.960 -0.000 0.000 0.270 276 G HA3 0.010 3.970 3.960 -0.000 0.000 0.270 276 G C 0.420 175.057 174.900 -0.439 0.000 1.134 276 G CA 0.085 45.011 45.100 -0.291 0.000 0.825 276 G HN 0.881 nan 8.290 nan 0.000 0.534 277 N N -1.106 117.037 118.700 -0.929 0.000 2.815 277 N HA -0.203 4.537 4.740 -0.000 0.000 0.247 277 N C 0.966 176.283 175.510 -0.320 0.000 1.030 277 N CA 1.281 53.933 53.050 -0.664 0.000 0.881 277 N CB -2.124 36.178 38.487 -0.307 0.000 1.134 277 N HN 0.627 nan 8.380 nan 0.000 0.582 278 c N -0.626 117.819 118.600 -0.258 0.000 2.365 278 c HA 0.735 5.305 4.570 -0.000 0.000 0.374 278 c C 0.922 175.004 174.090 -0.014 0.000 1.318 278 c CA -1.080 55.193 56.329 -0.095 0.000 2.239 278 c CB 0.831 43.302 42.510 -0.066 0.000 2.144 278 c HN 0.424 nan 8.230 nan 0.000 0.581 279 N N -1.295 117.412 118.700 0.013 0.000 2.453 279 N HA 0.748 5.488 4.740 -0.000 0.000 0.290 279 N C -0.676 174.855 175.510 0.035 0.000 1.250 279 N CA 0.021 53.098 53.050 0.045 0.000 0.815 279 N CB 2.240 40.750 38.487 0.037 0.000 1.381 279 N HN 1.044 nan 8.380 nan 0.000 0.510 280 T N -0.823 113.756 114.554 0.042 0.000 2.648 280 T HA 0.440 4.790 4.350 -0.000 0.000 0.304 280 T C -0.865 173.844 174.700 0.015 0.000 1.312 280 T CA -0.375 61.739 62.100 0.023 0.000 1.023 280 T CB 0.623 69.502 68.868 0.019 0.000 1.612 280 T HN 0.449 nan 8.240 nan 0.000 0.487 281 K N -0.197 120.202 120.400 -0.002 0.000 2.521 281 K HA 0.318 4.638 4.320 -0.000 0.000 0.213 281 K C -0.312 176.270 176.600 -0.030 0.000 1.223 281 K CA 0.027 56.308 56.287 -0.010 0.000 1.013 281 K CB 0.729 33.223 32.500 -0.010 0.000 1.017 281 K HN 0.478 nan 8.250 nan 0.000 0.591 282 c N 2.429 121.002 118.600 -0.044 0.000 2.789 282 c HA 0.382 4.952 4.570 -0.000 0.000 0.367 282 c C -1.080 172.953 174.090 -0.096 0.000 1.062 282 c CA -0.557 55.728 56.329 -0.074 0.000 1.297 282 c CB 0.453 42.919 42.510 -0.073 0.000 1.794 282 c HN 0.357 nan 8.230 nan 0.000 0.474 283 Q N 3.042 122.756 119.800 -0.143 0.000 2.227 283 Q HA 0.801 5.140 4.340 -0.000 0.000 0.245 283 Q C 0.360 176.251 176.000 -0.180 0.000 0.926 283 Q CA 0.403 56.104 55.803 -0.169 0.000 0.895 283 Q CB 1.602 30.168 28.738 -0.286 0.000 1.230 283 Q HN 0.920 nan 8.270 nan 0.000 0.450 284 T N -0.546 113.915 114.554 -0.154 0.000 2.887 284 T HA 0.582 4.932 4.350 -0.000 0.000 0.292 284 T C -2.183 172.394 174.700 -0.205 0.000 1.087 284 T CA -1.895 60.109 62.100 -0.160 0.000 1.009 284 T CB 1.343 70.145 68.868 -0.109 0.000 1.203 284 T HN 0.413 nan 8.240 nan 0.000 0.518 285 P HA 0.086 nan 4.420 nan 0.000 0.217 285 P C 1.493 178.649 177.300 -0.239 0.000 1.150 285 P CA 1.209 64.125 63.100 -0.307 0.000 0.832 285 P CB -0.055 31.332 31.700 -0.520 0.000 0.787 286 M N -1.903 117.518 119.600 -0.299 0.000 2.595 286 M HA 0.223 4.703 4.480 -0.000 0.000 0.248 286 M C 0.549 176.724 176.300 -0.208 0.000 1.119 286 M CA 0.434 55.575 55.300 -0.265 0.000 1.079 286 M CB 0.039 32.407 32.600 -0.387 0.000 1.472 286 M HN -0.048 nan 8.290 nan 0.000 0.501 287 G N -0.254 108.460 108.800 -0.143 0.000 2.358 287 G HA2 0.436 4.396 3.960 -0.000 0.000 0.303 287 G HA3 0.436 4.396 3.960 -0.000 0.000 0.303 287 G C -1.669 173.223 174.900 -0.013 0.000 1.537 287 G CA -0.623 44.485 45.100 0.014 0.000 0.928 287 G HN 0.221 nan 8.290 nan 0.000 0.656 288 A N -0.098 122.733 122.820 0.018 0.000 2.332 288 A HA 0.826 5.146 4.320 -0.000 0.000 0.258 288 A C 0.201 177.787 177.584 0.002 0.000 1.087 288 A CA -0.141 51.890 52.037 -0.010 0.000 0.802 288 A CB 0.250 19.253 19.000 0.005 0.000 1.042 288 A HN 1.042 nan 8.150 nan 0.000 0.489 289 I N 1.228 121.775 120.570 -0.040 0.000 2.509 289 I HA 0.294 4.464 4.170 -0.000 0.000 0.293 289 I C -0.048 176.049 176.117 -0.034 0.000 1.020 289 I CA -0.459 60.817 61.300 -0.040 0.000 1.088 289 I CB 1.999 39.928 38.000 -0.118 0.000 1.267 289 I HN 0.795 nan 8.210 nan 0.000 0.430 290 N N 5.530 124.221 118.700 -0.014 0.000 2.626 290 N HA 0.426 5.166 4.740 -0.000 0.000 0.242 290 N C -1.378 174.131 175.510 -0.003 0.000 1.005 290 N CA -0.130 52.915 53.050 -0.009 0.000 0.905 290 N CB 1.138 39.623 38.487 -0.003 0.000 1.128 290 N HN 0.776 nan 8.380 nan 0.000 0.512 291 S N 1.192 116.889 115.700 -0.004 0.000 2.565 291 S HA 0.341 4.811 4.470 -0.000 0.000 0.269 291 S C 0.104 174.711 174.600 0.012 0.000 1.153 291 S CA -0.619 57.587 58.200 0.009 0.000 0.835 291 S CB 1.300 64.511 63.200 0.018 0.000 1.122 291 S HN 0.428 nan 8.310 nan 0.000 0.462 292 S N 0.149 115.863 115.700 0.022 0.000 2.578 292 S HA 0.313 4.783 4.470 -0.000 0.000 0.228 292 S C 0.573 175.194 174.600 0.036 0.000 1.022 292 S CA -0.442 57.770 58.200 0.021 0.000 0.967 292 S CB -0.242 62.968 63.200 0.018 0.000 0.914 292 S HN 0.648 nan 8.310 nan 0.000 0.515 293 M N 3.033 122.668 119.600 0.057 0.000 2.252 293 M HA 0.159 4.639 4.480 -0.000 0.000 0.329 293 M C -1.711 174.641 176.300 0.087 0.000 1.101 293 M CA -1.503 53.853 55.300 0.094 0.000 1.117 293 M CB -0.612 32.062 32.600 0.123 0.000 1.563 293 M HN 0.028 nan 8.290 nan 0.000 0.445 294 P HA 0.102 nan 4.420 nan 0.000 0.241 294 P C -0.608 176.501 177.300 -0.319 0.000 1.191 294 P CA 0.894 63.941 63.100 -0.088 0.000 0.771 294 P CB 0.202 31.858 31.700 -0.074 0.000 0.929 295 F N -0.655 119.326 119.950 0.052 0.000 2.626 295 F HA 0.474 5.001 4.527 -0.000 0.000 0.311 295 F C 0.629 176.493 175.800 0.107 0.000 1.088 295 F CA -0.783 57.235 58.000 0.030 0.000 0.949 295 F CB 1.342 40.318 39.000 -0.041 0.000 1.322 295 F HN -0.110 nan 8.300 nan 0.000 0.461 296 H N -1.213 117.960 119.070 0.172 0.000 2.942 296 H HA 0.619 5.175 4.556 -0.000 0.000 0.316 296 H C -1.185 174.132 175.328 -0.018 0.000 1.323 296 H CA -1.087 55.021 56.048 0.099 0.000 1.144 296 H CB 1.469 31.304 29.762 0.122 0.000 1.866 296 H HN 0.355 nan 8.280 nan 0.000 0.545 297 N N 0.034 118.811 118.700 0.129 0.000 2.475 297 N HA 0.143 4.883 4.740 -0.000 0.000 0.272 297 N C -0.658 175.048 175.510 0.327 0.000 1.482 297 N CA -0.252 52.786 53.050 -0.020 0.000 0.863 297 N CB -0.437 37.996 38.487 -0.090 0.000 1.400 297 N HN 0.705 nan 8.380 nan 0.000 0.489 298 I N -0.344 120.564 120.570 0.565 0.000 2.405 298 I HA 0.119 4.289 4.170 -0.000 0.000 0.236 298 I C -0.017 176.343 176.117 0.405 0.000 1.071 298 I CA 0.676 62.211 61.300 0.392 0.000 1.398 298 I CB -0.058 38.093 38.000 0.252 0.000 1.162 298 I HN 0.232 nan 8.210 nan 0.000 0.432 299 H N -0.307 118.946 119.070 0.304 0.000 3.042 299 H HA 0.208 4.764 4.556 -0.000 0.000 0.345 299 H C -2.289 172.876 175.328 -0.273 0.000 1.052 299 H CA -1.296 54.728 56.048 -0.040 0.000 1.311 299 H CB 2.140 31.862 29.762 -0.066 0.000 1.810 299 H HN -0.226 nan 8.280 nan 0.000 0.505 300 P HA -0.133 nan 4.420 nan 0.000 0.216 300 P C 0.317 177.436 177.300 -0.303 0.000 1.150 300 P CA 1.159 63.667 63.100 -0.985 0.000 0.837 300 P CB 0.337 31.448 31.700 -0.982 0.000 0.786 301 L N -0.451 120.718 121.223 -0.090 0.000 2.934 301 L HA 0.148 4.488 4.340 -0.000 0.000 0.233 301 L C 0.320 177.253 176.870 0.104 0.000 1.358 301 L CA -0.250 54.636 54.840 0.076 0.000 1.233 301 L CB -1.265 40.873 42.059 0.132 0.000 1.594 301 L HN -0.063 nan 8.230 nan 0.000 0.439 302 T N 1.962 116.562 114.554 0.077 0.000 2.855 302 T HA 0.265 4.615 4.350 -0.000 0.000 0.322 302 T C 0.113 174.782 174.700 -0.052 0.000 1.088 302 T CA 0.340 62.450 62.100 0.017 0.000 1.104 302 T CB 0.925 69.837 68.868 0.074 0.000 0.996 302 T HN 0.372 nan 8.240 nan 0.000 0.549 303 I N -2.024 118.472 120.570 -0.123 0.000 2.769 303 I HA 0.891 5.061 4.170 -0.000 0.000 0.298 303 I C 0.096 176.130 176.117 -0.138 0.000 1.128 303 I CA -0.349 60.868 61.300 -0.139 0.000 1.031 303 I CB 1.884 39.758 38.000 -0.210 0.000 1.235 303 I HN 0.976 nan 8.210 nan 0.000 0.423 304 G N 3.518 112.264 108.800 -0.089 0.000 2.362 304 G HA2 0.070 4.030 3.960 -0.000 0.000 0.517 304 G HA3 0.070 4.030 3.960 -0.000 0.000 0.517 304 G C -1.216 173.660 174.900 -0.040 0.000 1.256 304 G CA -0.403 44.657 45.100 -0.066 0.000 1.027 304 G HN 1.057 nan 8.290 nan 0.000 0.491 305 E N -0.176 120.005 120.200 -0.032 0.000 1.963 305 E HA 0.567 4.917 4.350 -0.000 0.000 0.274 305 E C 0.166 176.753 176.600 -0.021 0.000 1.061 305 E CA -0.303 56.084 56.400 -0.023 0.000 0.847 305 E CB -0.272 29.416 29.700 -0.019 0.000 1.083 305 E HN 0.723 nan 8.360 nan 0.000 0.402 306 c N 4.466 123.060 118.600 -0.011 0.000 2.505 306 c HA 0.642 5.212 4.570 -0.000 0.000 0.358 306 c C -1.856 172.246 174.090 0.020 0.000 1.226 306 c CA -1.459 54.874 56.329 0.006 0.000 1.900 306 c CB 0.847 43.384 42.510 0.045 0.000 2.306 306 c HN 0.690 nan 8.230 nan 0.000 0.512 307 P HA 0.230 nan 4.420 nan 0.000 0.275 307 P C -1.126 176.247 177.300 0.122 0.000 1.270 307 P CA -0.153 62.995 63.100 0.080 0.000 0.791 307 P CB 0.340 32.164 31.700 0.207 0.000 1.089 308 K N 0.670 121.028 120.400 -0.071 0.000 2.394 308 K HA 0.226 4.546 4.320 -0.000 0.000 0.260 308 K C -0.563 175.955 176.600 -0.137 0.000 0.967 308 K CA -0.778 55.449 56.287 -0.101 0.000 0.855 308 K CB 0.799 33.174 32.500 -0.209 0.000 1.101 308 K HN 0.426 nan 8.250 nan 0.000 0.433 309 Y N 2.695 122.803 120.300 -0.320 0.000 2.987 309 Y HA -0.059 4.491 4.550 -0.000 0.000 0.339 309 Y C 0.005 175.814 175.900 -0.151 0.000 1.272 309 Y CA 0.395 58.221 58.100 -0.456 0.000 1.562 309 Y CB 0.355 38.637 38.460 -0.297 0.000 1.253 309 Y HN 0.310 nan 8.280 nan 0.000 0.604 310 V N 4.086 123.517 119.914 -0.804 0.000 2.808 310 V HA 0.352 4.472 4.120 -0.000 0.000 0.308 310 V C 0.036 175.714 176.094 -0.694 0.000 1.099 310 V CA -1.562 60.441 62.300 -0.495 0.000 0.920 310 V CB 1.917 33.662 31.823 -0.130 0.000 1.014 310 V HN 0.763 nan 8.190 nan 0.000 0.425 311 K N 1.749 121.920 120.400 -0.382 0.000 2.632 311 K HA 0.116 4.436 4.320 -0.000 0.000 0.196 311 K C 0.763 177.259 176.600 -0.173 0.000 1.023 311 K CA 0.598 56.746 56.287 -0.230 0.000 1.098 311 K CB -0.136 32.335 32.500 -0.049 0.000 0.862 311 K HN 1.000 nan 8.250 nan 0.000 0.504 312 S N -0.621 114.952 115.700 -0.212 0.000 2.713 312 S HA 0.164 4.634 4.470 -0.000 0.000 0.283 312 S C 0.303 174.829 174.600 -0.123 0.000 1.161 312 S CA -0.803 57.308 58.200 -0.148 0.000 0.999 312 S CB 1.160 64.259 63.200 -0.168 0.000 1.039 312 S HN 0.485 nan 8.310 nan 0.000 0.548 313 N N -0.521 118.129 118.700 -0.083 0.000 2.194 313 N HA 0.231 4.971 4.740 -0.000 0.000 0.231 313 N C -0.226 175.257 175.510 -0.045 0.000 1.247 313 N CA -0.681 52.339 53.050 -0.050 0.000 0.884 313 N CB 0.548 39.019 38.487 -0.027 0.000 1.146 313 N HN 0.669 nan 8.380 nan 0.000 0.516 314 R N 0.504 120.962 120.500 -0.069 0.000 2.764 314 R HA 0.353 4.693 4.340 -0.000 0.000 0.250 314 R C -2.494 173.748 176.300 -0.098 0.000 1.122 314 R CA -0.598 55.464 56.100 -0.064 0.000 1.022 314 R CB 1.256 31.528 30.300 -0.047 0.000 1.266 314 R HN 0.113 nan 8.270 nan 0.000 0.454 315 L N 4.833 125.996 121.223 -0.101 0.000 2.628 315 L HA 0.394 4.734 4.340 -0.000 0.000 0.258 315 L C -1.850 174.959 176.870 -0.101 0.000 1.027 315 L CA -0.259 54.492 54.840 -0.149 0.000 0.910 315 L CB 2.135 44.039 42.059 -0.257 0.000 1.157 315 L HN 0.417 nan 8.230 nan 0.000 0.452 316 V N 4.897 124.766 119.914 -0.075 0.000 2.462 316 V HA 0.415 4.535 4.120 -0.000 0.000 0.288 316 V C 0.316 176.389 176.094 -0.034 0.000 1.020 316 V CA -0.669 61.607 62.300 -0.041 0.000 0.857 316 V CB 1.752 33.560 31.823 -0.025 0.000 1.013 316 V HN 0.466 nan 8.190 nan 0.000 0.431 317 L N 3.520 124.729 121.223 -0.024 0.000 2.483 317 L HA 0.461 4.801 4.340 -0.000 0.000 0.275 317 L C 0.970 177.844 176.870 0.006 0.000 1.220 317 L CA 0.400 55.234 54.840 -0.009 0.000 0.833 317 L CB 0.551 42.611 42.059 0.002 0.000 1.102 317 L HN 0.765 nan 8.230 nan 0.000 0.490 318 A N 0.873 123.698 122.820 0.009 0.000 2.309 318 A HA 0.517 4.837 4.320 -0.000 0.000 0.298 318 A C 0.657 178.261 177.584 0.033 0.000 1.165 318 A CA 0.026 52.078 52.037 0.025 0.000 0.821 318 A CB 0.760 19.772 19.000 0.019 0.000 1.102 318 A HN 0.871 nan 8.150 nan 0.000 0.500 319 T N 0.004 114.592 114.554 0.056 0.000 2.999 319 T HA 0.376 4.726 4.350 -0.000 0.000 0.247 319 T C 1.015 175.755 174.700 0.066 0.000 1.012 319 T CA 0.671 62.801 62.100 0.050 0.000 1.048 319 T CB -0.245 68.649 68.868 0.043 0.000 1.020 319 T HN 0.961 nan 8.240 nan 0.000 0.478 320 G N 1.550 110.425 108.800 0.125 0.000 2.568 320 G HA2 0.680 4.640 3.960 -0.000 0.000 0.293 320 G HA3 0.680 4.640 3.960 -0.000 0.000 0.293 320 G C -0.463 174.509 174.900 0.121 0.000 1.347 320 G CA -1.241 43.962 45.100 0.172 0.000 1.039 320 G HN 0.498 nan 8.290 nan 0.000 0.523 321 L N -1.177 120.134 121.223 0.146 0.000 2.454 321 L HA 0.584 4.924 4.340 -0.000 0.000 0.256 321 L C 0.875 177.793 176.870 0.080 0.000 1.136 321 L CA -1.067 53.826 54.840 0.089 0.000 0.804 321 L CB 0.553 42.674 42.059 0.103 0.000 1.181 321 L HN 0.387 nan 8.230 nan 0.000 0.469 322 R N 1.122 121.644 120.500 0.037 0.000 2.522 322 R HA 0.030 4.369 4.340 -0.000 0.000 0.284 322 R C -0.215 176.134 176.300 0.080 0.000 1.032 322 R CA 0.081 56.203 56.100 0.036 0.000 1.049 322 R CB 0.252 30.555 30.300 0.005 0.000 0.956 322 R HN 0.646 nan 8.270 nan 0.000 0.422 323 N N 0.559 119.288 118.700 0.048 0.000 2.447 323 N HA 0.431 5.171 4.740 -0.000 0.000 0.271 323 N C -1.634 173.895 175.510 0.031 0.000 1.226 323 N CA -0.067 53.001 53.050 0.030 0.000 0.980 323 N CB 1.267 39.741 38.487 -0.021 0.000 1.206 323 N HN 0.660 nan 8.380 nan 0.000 0.558 324 S N -0.684 115.013 115.700 -0.004 0.000 2.622 324 S HA 0.546 5.016 4.470 -0.000 0.000 0.275 324 S C -3.103 171.471 174.600 -0.042 0.000 1.112 324 S CA -1.058 57.138 58.200 -0.006 0.000 0.837 324 S CB 0.561 63.780 63.200 0.031 0.000 1.082 324 S HN 0.439 nan 8.310 nan 0.000 0.456 325 P HA 0.576 nan 4.420 nan 0.000 0.292 325 P C -1.060 176.214 177.300 -0.045 0.000 1.283 325 P CA -0.472 62.601 63.100 -0.046 0.000 0.835 325 P CB 1.154 32.833 31.700 -0.034 0.000 1.017 326 Q N 0.000 119.765 119.800 -0.059 0.000 2.315 326 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 326 Q CA 0.000 55.770 55.803 -0.054 0.000 1.022 326 Q CB 0.000 28.689 28.738 -0.081 0.000 1.108 326 Q HN 0.000 nan 8.270 nan 0.000 0.481