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 3m0v_1_A DATA FIRST_RESID 4 DATA SEQUENCE FRIAQDVVAR ENDRRASALK EDYEALGANL ARRGVDIEAV TAKVEKFFVA DATA SEQUENCE VPSWGVGTGG TRFARFPGTG EPRGIFDKLD DCAVIQQLTR ATPNVSLHIP DATA SEQUENCE WDKADPKELK ARGDALGLGF DAMNSNTFSD APGQAHSYKY GSLSHTNAAT DATA SEQUENCE RAQAVEHNLE CIEIGKAIGS KALTVWIGDG SNFPGQSNFT RAFERYLSAM DATA SEQUENCE AEIYKGLPDD WKLFSEHKMY EPAFYSTVVQ DWGTNYLIAQ TLGPKAQCLV DATA SEQUENCE DLGHHAPNTN IEMIVARLIQ FGKLGGFHFN DSKYGDDDLD AGAIEPYRLF DATA SEQUENCE LVFNELVDAE ARGVKGFHPA HMIDQLHNVT DPIESLINSA NEIRRAYAQA DATA SEQUENCE LLVDRAALSG YQEDNDALMA TETLKRAYRT DVEPILAEAR RRTGGAVDPV DATA SEQUENCE ATYRASGYRA RVAAERPASV A 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 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.821 175.800 0.035 0.000 0.967 4 F CA 0.000 58.009 58.000 0.016 0.000 1.383 4 F CB 0.000 39.007 39.000 0.012 0.000 1.145 5 R N 1.170 121.775 120.500 0.175 0.000 2.120 5 R HA 0.090 4.426 4.340 -0.007 0.000 0.234 5 R C 0.464 176.867 176.300 0.171 0.000 1.123 5 R CA 1.046 57.242 56.100 0.160 0.000 0.975 5 R CB 0.140 30.465 30.300 0.042 0.000 0.866 5 R HN 0.293 nan 8.270 nan 0.000 0.446 6 I N 1.027 121.675 120.570 0.130 0.000 2.362 6 I HA 0.253 4.418 4.170 -0.007 0.000 0.289 6 I C 0.170 176.335 176.117 0.080 0.000 0.994 6 I CA -1.733 59.623 61.300 0.093 0.000 1.158 6 I CB 1.079 39.102 38.000 0.039 0.000 1.315 6 I HN -0.086 nan 8.210 nan 0.000 0.451 7 A N 6.218 129.071 122.820 0.055 0.000 2.567 7 A HA 0.021 4.337 4.320 -0.007 0.000 0.240 7 A C 1.293 178.825 177.584 -0.086 0.000 1.053 7 A CA 0.170 52.207 52.037 0.000 0.000 0.755 7 A CB 0.080 19.083 19.000 0.005 0.000 0.978 7 A HN 0.826 nan 8.150 nan 0.000 0.507 8 Q N 1.288 120.963 119.800 -0.209 0.000 2.181 8 Q HA -0.243 4.093 4.340 -0.007 0.000 0.205 8 Q C 1.260 177.166 176.000 -0.156 0.000 0.980 8 Q CA 1.931 57.566 55.803 -0.280 0.000 0.862 8 Q CB -0.182 28.278 28.738 -0.463 0.000 0.905 8 Q HN 1.054 nan 8.270 nan 0.000 0.429 9 D N -0.347 119.988 120.400 -0.109 0.000 2.219 9 D HA -0.130 4.506 4.640 -0.007 0.000 0.205 9 D C 1.668 177.935 176.300 -0.054 0.000 0.970 9 D CA 0.798 54.755 54.000 -0.072 0.000 0.851 9 D CB -0.263 40.507 40.800 -0.050 0.000 0.943 9 D HN 0.022 nan 8.370 nan 0.000 0.488 10 V N 0.379 120.264 119.914 -0.048 0.000 2.379 10 V HA -0.169 3.947 4.120 -0.007 0.000 0.245 10 V C 2.615 178.689 176.094 -0.034 0.000 1.044 10 V CA 1.053 63.333 62.300 -0.032 0.000 1.036 10 V CB -0.215 31.597 31.823 -0.019 0.000 0.664 10 V HN 0.195 nan 8.190 nan 0.000 0.453 11 V N 0.518 120.404 119.914 -0.048 0.000 2.343 11 V HA -0.238 3.878 4.120 -0.007 0.000 0.247 11 V C 2.708 178.773 176.094 -0.048 0.000 1.051 11 V CA 1.982 64.255 62.300 -0.045 0.000 1.036 11 V CB -1.131 30.655 31.823 -0.061 0.000 0.654 11 V HN 0.544 nan 8.190 nan 0.000 0.451 12 A N 0.143 122.926 122.820 -0.061 0.000 1.877 12 A HA -0.247 4.068 4.320 -0.007 0.000 0.216 12 A C 2.418 179.978 177.584 -0.040 0.000 1.186 12 A CA 2.047 54.052 52.037 -0.055 0.000 0.620 12 A CB -0.559 18.403 19.000 -0.063 0.000 0.822 12 A HN 0.488 nan 8.150 nan 0.000 0.443 13 R N -0.503 119.975 120.500 -0.036 0.000 2.073 13 R HA -0.151 4.184 4.340 -0.007 0.000 0.234 13 R C 1.837 178.123 176.300 -0.023 0.000 1.134 13 R CA 1.700 57.783 56.100 -0.027 0.000 0.952 13 R CB -0.204 30.081 30.300 -0.025 0.000 0.850 13 R HN 0.418 nan 8.270 nan 0.000 0.433 14 E N 0.388 120.576 120.200 -0.021 0.000 2.150 14 E HA -0.136 4.210 4.350 -0.007 0.000 0.193 14 E C 1.556 178.146 176.600 -0.017 0.000 0.985 14 E CA 1.062 57.453 56.400 -0.015 0.000 0.814 14 E CB -0.338 29.357 29.700 -0.009 0.000 0.752 14 E HN 0.542 nan 8.360 nan 0.000 0.466 15 N N 0.693 119.379 118.700 -0.023 0.000 2.171 15 N HA -0.119 4.616 4.740 -0.007 0.000 0.184 15 N C 1.246 176.741 175.510 -0.026 0.000 1.021 15 N CA 0.847 53.881 53.050 -0.025 0.000 0.854 15 N CB 0.074 38.542 38.487 -0.032 0.000 0.994 15 N HN 0.056 nan 8.380 nan 0.000 0.426 16 D N 0.835 121.220 120.400 -0.026 0.000 2.144 16 D HA -0.158 4.478 4.640 -0.007 0.000 0.199 16 D C 1.787 178.075 176.300 -0.020 0.000 0.984 16 D CA 0.789 54.774 54.000 -0.024 0.000 0.834 16 D CB -0.215 40.570 40.800 -0.024 0.000 0.955 16 D HN 0.207 nan 8.370 nan 0.000 0.465 17 R N 0.649 121.138 120.500 -0.018 0.000 2.193 17 R HA -0.035 4.301 4.340 -0.007 0.000 0.229 17 R C 1.252 177.544 176.300 -0.013 0.000 1.110 17 R CA 0.921 57.013 56.100 -0.014 0.000 0.988 17 R CB 0.188 30.480 30.300 -0.012 0.000 0.871 17 R HN 0.109 nan 8.270 nan 0.000 0.458 18 R N -1.359 119.133 120.500 -0.015 0.000 2.437 18 R HA 0.242 4.578 4.340 -0.007 0.000 0.257 18 R C 1.639 177.930 176.300 -0.016 0.000 0.927 18 R CA 0.354 56.446 56.100 -0.013 0.000 1.078 18 R CB 0.712 31.005 30.300 -0.012 0.000 1.161 18 R HN 0.085 nan 8.270 nan 0.000 0.529 19 A N 0.955 123.763 122.820 -0.020 0.000 1.902 19 A HA -0.207 4.109 4.320 -0.007 0.000 0.217 19 A C 2.140 179.713 177.584 -0.019 0.000 1.181 19 A CA 2.047 54.069 52.037 -0.025 0.000 0.623 19 A CB -0.525 18.457 19.000 -0.029 0.000 0.818 19 A HN 0.263 nan 8.150 nan 0.000 0.443 20 S N -0.421 115.271 115.700 -0.014 0.000 2.353 20 S HA -0.088 4.378 4.470 -0.007 0.000 0.222 20 S C 2.214 176.812 174.600 -0.003 0.000 1.035 20 S CA 1.781 59.976 58.200 -0.008 0.000 1.025 20 S CB -0.539 62.657 63.200 -0.008 0.000 0.902 20 S HN 0.865 nan 8.310 nan 0.000 0.440 21 A N 1.319 124.137 122.820 -0.003 0.000 1.902 21 A HA -0.009 4.306 4.320 -0.007 0.000 0.217 21 A C 2.174 179.763 177.584 0.010 0.000 1.181 21 A CA 1.701 53.739 52.037 0.001 0.000 0.623 21 A CB -0.919 18.079 19.000 -0.003 0.000 0.818 21 A HN 0.587 nan 8.150 nan 0.000 0.443 22 L N 0.139 121.366 121.223 0.007 0.000 2.017 22 L HA -0.144 4.192 4.340 -0.007 0.000 0.208 22 L C 2.269 179.167 176.870 0.046 0.000 1.073 22 L CA 2.738 57.590 54.840 0.020 0.000 0.745 22 L CB -0.674 41.380 42.059 -0.008 0.000 0.894 22 L HN 0.477 nan 8.230 nan 0.000 0.432 23 K N -0.787 119.625 120.400 0.019 0.000 2.032 23 K HA -0.218 4.098 4.320 -0.007 0.000 0.209 23 K C 1.953 178.593 176.600 0.066 0.000 1.048 23 K CA 1.774 58.081 56.287 0.034 0.000 0.927 23 K CB -0.110 32.394 32.500 0.007 0.000 0.712 23 K HN 0.359 nan 8.250 nan 0.000 0.441 24 E N 1.138 121.361 120.200 0.039 0.000 2.051 24 E HA -0.186 4.160 4.350 -0.007 0.000 0.192 24 E C 1.851 178.471 176.600 0.035 0.000 0.991 24 E CA 1.278 57.696 56.400 0.030 0.000 0.799 24 E CB -0.331 29.375 29.700 0.012 0.000 0.748 24 E HN 0.449 nan 8.360 nan 0.000 0.449 25 D N -0.198 120.226 120.400 0.040 0.000 2.117 25 D HA -0.143 4.492 4.640 -0.007 0.000 0.198 25 D C 1.948 178.275 176.300 0.046 0.000 0.982 25 D CA 0.741 54.758 54.000 0.028 0.000 0.828 25 D CB -0.431 40.383 40.800 0.023 0.000 0.967 25 D HN 0.217 nan 8.370 nan 0.000 0.464 26 Y N 1.912 122.193 120.300 -0.031 0.000 2.200 26 Y HA -0.145 4.400 4.550 -0.008 0.000 0.290 26 Y C 2.113 177.996 175.900 -0.029 0.000 1.137 26 Y CA 1.581 59.662 58.100 -0.032 0.000 1.163 26 Y CB 0.118 38.562 38.460 -0.027 0.000 0.988 26 Y HN -0.047 nan 8.280 nan 0.000 0.518 27 E N -0.217 120.065 120.200 0.137 0.000 2.106 27 E HA -0.163 4.183 4.350 -0.007 0.000 0.192 27 E C 2.326 178.904 176.600 -0.035 0.000 0.984 27 E CA 0.768 57.200 56.400 0.053 0.000 0.806 27 E CB -0.255 29.490 29.700 0.075 0.000 0.750 27 E HN 0.565 nan 8.360 nan 0.000 0.458 28 A N 1.470 124.270 122.820 -0.033 0.000 1.873 28 A HA -0.161 4.155 4.320 -0.007 0.000 0.215 28 A C 2.186 179.714 177.584 -0.093 0.000 1.186 28 A CA 1.007 53.013 52.037 -0.051 0.000 0.616 28 A CB -0.538 18.439 19.000 -0.039 0.000 0.823 28 A HN 0.222 nan 8.150 nan 0.000 0.442 29 L N 0.253 121.396 121.223 -0.134 0.000 2.083 29 L HA -0.021 4.314 4.340 -0.007 0.000 0.209 29 L C 2.366 179.105 176.870 -0.220 0.000 1.083 29 L CA 2.282 57.013 54.840 -0.182 0.000 0.752 29 L CB -1.089 40.832 42.059 -0.230 0.000 0.899 29 L HN 0.305 nan 8.230 nan 0.000 0.433 30 G N -1.055 107.575 108.800 -0.283 0.000 2.440 30 G HA2 -0.267 3.689 3.960 -0.007 0.000 0.218 30 G HA3 -0.267 3.689 3.960 -0.007 0.000 0.218 30 G C 1.588 176.408 174.900 -0.133 0.000 1.154 30 G CA 0.831 45.782 45.100 -0.248 0.000 0.767 30 G HN 0.632 nan 8.290 nan 0.000 0.552 31 A N 0.978 123.739 122.820 -0.098 0.000 1.930 31 A HA -0.087 4.229 4.320 -0.007 0.000 0.217 31 A C 2.207 179.751 177.584 -0.065 0.000 1.175 31 A CA 1.829 53.827 52.037 -0.064 0.000 0.627 31 A CB -0.551 18.421 19.000 -0.047 0.000 0.815 31 A HN 0.454 nan 8.150 nan 0.000 0.443 32 N N 0.411 119.065 118.700 -0.077 0.000 2.142 32 N HA -0.110 4.626 4.740 -0.007 0.000 0.186 32 N C 1.750 177.217 175.510 -0.072 0.000 1.023 32 N CA 1.524 54.532 53.050 -0.071 0.000 0.852 32 N CB -0.242 38.198 38.487 -0.078 0.000 0.998 32 N HN 0.500 nan 8.380 nan 0.000 0.424 33 L N 0.785 121.953 121.223 -0.092 0.000 2.093 33 L HA -0.079 4.257 4.340 -0.007 0.000 0.208 33 L C 2.750 179.581 176.870 -0.065 0.000 1.085 33 L CA 1.112 55.901 54.840 -0.085 0.000 0.755 33 L CB -0.569 41.422 42.059 -0.113 0.000 0.904 33 L HN 0.175 nan 8.230 nan 0.000 0.435 34 A N 0.199 122.981 122.820 -0.063 0.000 1.908 34 A HA -0.217 4.099 4.320 -0.007 0.000 0.218 34 A C 2.356 179.919 177.584 -0.036 0.000 1.181 34 A CA 1.461 53.471 52.037 -0.045 0.000 0.627 34 A CB -0.498 18.478 19.000 -0.041 0.000 0.818 34 A HN 0.322 nan 8.150 nan 0.000 0.445 35 R N -0.884 119.594 120.500 -0.037 0.000 2.193 35 R HA -0.051 4.284 4.340 -0.007 0.000 0.229 35 R C 1.696 177.981 176.300 -0.025 0.000 1.110 35 R CA 1.297 57.380 56.100 -0.029 0.000 0.988 35 R CB -0.164 30.118 30.300 -0.030 0.000 0.871 35 R HN 0.461 nan 8.270 nan 0.000 0.458 36 R N -0.693 119.789 120.500 -0.030 0.000 2.317 36 R HA 0.108 4.444 4.340 -0.007 0.000 0.208 36 R C 0.755 177.042 176.300 -0.021 0.000 0.914 36 R CA 0.485 56.571 56.100 -0.024 0.000 1.060 36 R CB 0.817 31.100 30.300 -0.029 0.000 1.015 36 R HN 0.309 nan 8.270 nan 0.000 0.498 37 G N 0.599 109.385 108.800 -0.024 0.000 2.137 37 G HA2 -0.234 3.721 3.960 -0.007 0.000 0.237 37 G HA3 -0.234 3.721 3.960 -0.007 0.000 0.237 37 G C -0.093 174.792 174.900 -0.025 0.000 1.002 37 G CA 0.007 45.094 45.100 -0.021 0.000 0.702 37 G HN 0.142 nan 8.290 nan 0.000 0.515 38 V N 0.468 120.361 119.914 -0.034 0.000 2.555 38 V HA 0.560 4.675 4.120 -0.007 0.000 0.302 38 V C -0.346 175.720 176.094 -0.047 0.000 1.038 38 V CA -0.961 61.314 62.300 -0.041 0.000 0.887 38 V CB 2.015 33.807 31.823 -0.051 0.000 0.991 38 V HN 0.285 nan 8.190 nan 0.000 0.434 39 D N 3.386 123.762 120.400 -0.039 0.000 2.396 39 D HA 0.217 4.853 4.640 -0.007 0.000 0.225 39 D C 0.973 177.247 176.300 -0.044 0.000 1.121 39 D CA -0.181 53.799 54.000 -0.034 0.000 0.853 39 D CB 1.410 42.200 40.800 -0.016 0.000 1.043 39 D HN 0.569 nan 8.370 nan 0.000 0.500 40 I N 3.477 124.004 120.570 -0.073 0.000 2.315 40 I HA -0.250 3.916 4.170 -0.007 0.000 0.251 40 I C 1.582 177.695 176.117 -0.007 0.000 1.125 40 I CA 1.199 62.436 61.300 -0.104 0.000 1.392 40 I CB 0.413 38.252 38.000 -0.269 0.000 1.065 40 I HN 0.328 nan 8.210 nan 0.000 0.424 41 E N 0.966 121.189 120.200 0.040 0.000 2.106 41 E HA -0.184 4.161 4.350 -0.007 0.000 0.192 41 E C 2.222 178.851 176.600 0.047 0.000 0.984 41 E CA 1.292 57.742 56.400 0.083 0.000 0.806 41 E CB -0.372 29.371 29.700 0.072 0.000 0.750 41 E HN 0.650 nan 8.360 nan 0.000 0.458 42 A N 0.873 123.705 122.820 0.019 0.000 1.930 42 A HA -0.105 4.210 4.320 -0.007 0.000 0.217 42 A C 2.572 180.156 177.584 -0.001 0.000 1.175 42 A CA 1.241 53.283 52.037 0.010 0.000 0.627 42 A CB -0.454 18.545 19.000 -0.002 0.000 0.815 42 A HN 0.136 nan 8.150 nan 0.000 0.443 43 V N -0.484 119.418 119.914 -0.019 0.000 2.379 43 V HA -0.181 3.935 4.120 -0.007 0.000 0.245 43 V C 2.685 178.771 176.094 -0.014 0.000 1.044 43 V CA 2.348 64.618 62.300 -0.049 0.000 1.036 43 V CB -1.274 30.499 31.823 -0.083 0.000 0.664 43 V HN 0.567 nan 8.190 nan 0.000 0.453 44 T N 0.674 115.248 114.554 0.033 0.000 2.788 44 T HA -0.142 4.204 4.350 -0.007 0.000 0.268 44 T C 2.060 176.792 174.700 0.053 0.000 1.044 44 T CA 1.570 63.712 62.100 0.070 0.000 1.139 44 T CB -0.406 68.552 68.868 0.151 0.000 0.867 44 T HN 0.555 nan 8.240 nan 0.000 0.454 45 A N 1.621 124.470 122.820 0.048 0.000 1.972 45 A HA -0.097 4.219 4.320 -0.007 0.000 0.219 45 A C 2.268 179.880 177.584 0.048 0.000 1.169 45 A CA 1.302 53.365 52.037 0.044 0.000 0.635 45 A CB -0.303 18.722 19.000 0.041 0.000 0.810 45 A HN 0.428 nan 8.150 nan 0.000 0.446 46 K N -0.599 119.834 120.400 0.056 0.000 2.137 46 K HA 0.039 4.355 4.320 -0.007 0.000 0.202 46 K C 1.856 178.556 176.600 0.167 0.000 1.052 46 K CA 1.059 57.409 56.287 0.106 0.000 0.961 46 K CB -0.237 32.325 32.500 0.104 0.000 0.741 46 K HN 0.297 nan 8.250 nan 0.000 0.452 47 V N 2.962 122.953 119.914 0.128 0.000 2.343 47 V HA -0.245 3.871 4.120 -0.007 0.000 0.247 47 V C 2.273 178.397 176.094 0.050 0.000 1.051 47 V CA 2.126 64.510 62.300 0.141 0.000 1.036 47 V CB -0.666 31.187 31.823 0.051 0.000 0.654 47 V HN 0.479 nan 8.190 nan 0.000 0.451 48 E N 0.633 120.847 120.200 0.025 0.000 2.401 48 E HA -0.211 4.135 4.350 -0.007 0.000 0.199 48 E C 1.533 178.077 176.600 -0.094 0.000 1.023 48 E CA 1.026 57.431 56.400 0.009 0.000 0.859 48 E CB -0.202 29.522 29.700 0.041 0.000 0.780 48 E HN 0.565 nan 8.360 nan 0.000 0.523 49 K N 0.189 120.468 120.400 -0.202 0.000 2.399 49 K HA 0.149 4.465 4.320 -0.007 0.000 0.204 49 K C -0.592 175.417 176.600 -0.984 0.000 1.023 49 K CA -0.410 55.564 56.287 -0.520 0.000 1.127 49 K CB 0.305 32.700 32.500 -0.174 0.000 0.856 49 K HN 0.050 nan 8.250 nan 0.000 0.514 50 F N 1.567 121.013 119.950 -0.840 0.000 2.411 50 F HA 0.334 4.857 4.527 -0.006 0.000 0.355 50 F C -0.734 174.610 175.800 -0.761 0.000 1.117 50 F CA -0.956 56.568 58.000 -0.793 0.000 1.139 50 F CB 0.368 38.929 39.000 -0.732 0.000 1.120 50 F HN -0.216 nan 8.300 nan 0.000 0.493 51 F N 5.323 124.852 119.950 -0.702 0.000 2.522 51 F HA 0.680 5.202 4.527 -0.007 0.000 0.324 51 F C -0.537 174.994 175.800 -0.447 0.000 1.077 51 F CA -1.419 56.345 58.000 -0.393 0.000 0.944 51 F CB 1.628 40.498 39.000 -0.217 0.000 1.175 51 F HN 0.230 nan 8.300 nan 0.000 0.468 52 V N 2.023 121.971 119.914 0.057 0.000 2.686 52 V HA 0.857 4.972 4.120 -0.007 0.000 0.306 52 V C -0.728 175.433 176.094 0.113 0.000 1.065 52 V CA -0.779 61.596 62.300 0.125 0.000 0.894 52 V CB 1.496 33.449 31.823 0.216 0.000 1.004 52 V HN 1.042 nan 8.190 nan 0.000 0.424 53 A N 5.305 128.196 122.820 0.117 0.000 2.425 53 A HA 0.629 4.944 4.320 -0.007 0.000 0.249 53 A C -0.128 177.466 177.584 0.017 0.000 1.084 53 A CA 0.172 52.241 52.037 0.053 0.000 0.781 53 A CB 1.132 20.173 19.000 0.069 0.000 1.019 53 A HN 1.631 nan 8.150 nan 0.000 0.490 54 V N 4.445 124.335 119.914 -0.040 0.000 2.481 54 V HA 0.561 4.677 4.120 -0.007 0.000 0.286 54 V C -2.283 173.690 176.094 -0.202 0.000 1.042 54 V CA -2.204 60.036 62.300 -0.100 0.000 0.928 54 V CB 1.700 33.470 31.823 -0.088 0.000 0.986 54 V HN 0.829 nan 8.190 nan 0.000 0.462 55 P HA 0.187 nan 4.420 nan 0.000 0.282 55 P C 0.636 177.577 177.300 -0.598 0.000 1.262 55 P CA -0.051 62.498 63.100 -0.918 0.000 0.773 55 P CB 1.578 32.310 31.700 -1.613 0.000 0.879 56 S N 3.042 118.588 115.700 -0.257 0.000 2.399 56 S HA -0.177 4.289 4.470 -0.007 0.000 0.231 56 S C 1.500 176.174 174.600 0.124 0.000 1.022 56 S CA 0.690 58.924 58.200 0.057 0.000 0.983 56 S CB -1.414 61.952 63.200 0.277 0.000 0.803 56 S HN 0.690 nan 8.310 nan 0.000 0.480 57 W N 1.612 123.029 121.300 0.195 0.000 3.077 57 W HA 0.551 5.207 4.660 -0.007 0.000 0.245 57 W C 1.519 178.074 176.519 0.059 0.000 1.316 57 W CA -0.171 57.242 57.345 0.113 0.000 1.537 57 W CB -0.584 29.006 29.460 0.217 0.000 1.131 57 W HN 0.237 nan 8.180 nan 0.000 0.695 58 G N 0.577 109.252 108.800 -0.208 0.000 3.159 58 G HA2 0.022 3.977 3.960 -0.007 0.000 0.232 58 G HA3 0.022 3.977 3.960 -0.007 0.000 0.232 58 G C 0.927 175.887 174.900 0.100 0.000 1.116 58 G CA 0.437 45.507 45.100 -0.049 0.000 0.767 58 G HN 0.253 nan 8.290 nan 0.000 0.547 59 V N 0.728 120.659 119.914 0.028 0.000 2.788 59 V HA 0.358 4.474 4.120 -0.007 0.000 0.251 59 V C 1.476 177.609 176.094 0.065 0.000 1.068 59 V CA 1.307 63.625 62.300 0.031 0.000 1.090 59 V CB -0.209 31.628 31.823 0.024 0.000 0.710 59 V HN 0.237 nan 8.190 nan 0.000 0.467 60 G N -0.397 108.448 108.800 0.075 0.000 2.462 60 G HA2 0.435 4.390 3.960 -0.007 0.000 0.319 60 G HA3 0.435 4.390 3.960 -0.007 0.000 0.319 60 G C -0.350 174.605 174.900 0.092 0.000 1.171 60 G CA -0.180 44.962 45.100 0.070 0.000 0.920 60 G HN 0.234 nan 8.290 nan 0.000 0.499 61 T N 0.364 114.970 114.554 0.086 0.000 2.916 61 T HA 0.443 4.789 4.350 -0.007 0.000 0.303 61 T C 1.023 175.769 174.700 0.077 0.000 1.025 61 T CA 0.561 62.724 62.100 0.106 0.000 1.142 61 T CB 1.110 70.043 68.868 0.107 0.000 0.947 61 T HN 0.714 nan 8.240 nan 0.000 0.544 62 G N 0.778 109.631 108.800 0.087 0.000 2.532 62 G HA2 0.746 4.702 3.960 -0.007 0.000 0.291 62 G HA3 0.746 4.702 3.960 -0.007 0.000 0.291 62 G C -0.040 174.891 174.900 0.053 0.000 1.349 62 G CA -0.286 44.844 45.100 0.050 0.000 1.038 62 G HN 1.006 nan 8.290 nan 0.000 0.518 63 G N -2.234 106.587 108.800 0.036 0.000 2.606 63 G HA2 0.682 4.638 3.960 -0.007 0.000 0.300 63 G HA3 0.682 4.638 3.960 -0.007 0.000 0.300 63 G C -0.526 174.402 174.900 0.046 0.000 1.360 63 G CA 0.436 45.557 45.100 0.035 0.000 0.783 63 G HN 1.193 nan 8.290 nan 0.000 0.484 64 T N -2.965 111.624 114.554 0.058 0.000 2.807 64 T HA 0.484 4.829 4.350 -0.007 0.000 0.277 64 T C 1.409 176.111 174.700 0.003 0.000 1.006 64 T CA -0.114 62.031 62.100 0.076 0.000 1.006 64 T CB 1.692 70.674 68.868 0.190 0.000 1.274 64 T HN 0.834 nan 8.240 nan 0.000 0.569 65 R N -0.600 119.849 120.500 -0.085 0.000 2.285 65 R HA 0.111 4.446 4.340 -0.007 0.000 0.213 65 R C 1.157 177.259 176.300 -0.330 0.000 1.068 65 R CA 1.092 57.052 56.100 -0.232 0.000 1.004 65 R CB -0.717 29.378 30.300 -0.341 0.000 0.873 65 R HN 0.493 nan 8.270 nan 0.000 0.467 66 F N 0.933 120.889 119.950 0.010 0.000 2.387 66 F HA 0.374 4.897 4.527 -0.007 0.000 0.294 66 F C 1.140 176.907 175.800 -0.054 0.000 1.093 66 F CA 0.632 58.632 58.000 0.001 0.000 1.420 66 F CB 0.317 39.337 39.000 0.033 0.000 1.086 66 F HN 0.227 nan 8.300 nan 0.000 0.531 67 A N -0.465 122.380 122.820 0.042 0.000 2.522 67 A HA 0.641 4.957 4.320 -0.007 0.000 0.291 67 A C -1.262 176.104 177.584 -0.364 0.000 1.039 67 A CA -0.865 51.031 52.037 -0.235 0.000 0.643 67 A CB 0.948 19.691 19.000 -0.430 0.000 1.310 67 A HN 0.057 nan 8.150 nan 0.000 0.436 68 R N 0.042 120.214 120.500 -0.547 0.000 2.575 68 R HA 0.715 5.051 4.340 -0.007 0.000 0.293 68 R C -2.157 173.814 176.300 -0.548 0.000 0.983 68 R CA -0.484 55.390 56.100 -0.376 0.000 0.887 68 R CB 0.936 31.136 30.300 -0.165 0.000 1.184 68 R HN 0.584 nan 8.270 nan 0.000 0.445 69 F N 5.605 125.584 119.950 0.048 0.000 2.453 69 F HA 0.354 4.877 4.527 -0.006 0.000 0.358 69 F C -1.689 174.136 175.800 0.043 0.000 1.129 69 F CA -2.048 55.978 58.000 0.044 0.000 1.200 69 F CB 1.109 40.137 39.000 0.046 0.000 1.431 69 F HN 0.313 nan 8.300 nan 0.000 0.503 70 P HA 0.209 nan 4.420 nan 0.000 0.269 70 P C 0.316 177.685 177.300 0.116 0.000 1.215 70 P CA 0.073 63.238 63.100 0.109 0.000 0.780 70 P CB 1.462 33.200 31.700 0.063 0.000 0.898 71 G N 0.941 109.800 108.800 0.098 0.000 2.606 71 G HA2 0.543 4.499 3.960 -0.007 0.000 0.262 71 G HA3 0.543 4.499 3.960 -0.007 0.000 0.262 71 G C -0.297 174.644 174.900 0.068 0.000 1.394 71 G CA -0.395 44.757 45.100 0.086 0.000 1.044 71 G HN 0.670 nan 8.290 nan 0.000 0.553 72 T N -3.518 111.071 114.554 0.058 0.000 2.899 72 T HA 0.455 4.800 4.350 -0.007 0.000 0.284 72 T C 1.203 175.927 174.700 0.039 0.000 1.004 72 T CA 0.724 62.849 62.100 0.041 0.000 1.043 72 T CB 1.059 69.944 68.868 0.028 0.000 1.013 72 T HN 2.173 nan 8.240 nan 0.000 0.518 73 G N 1.324 110.137 108.800 0.023 0.000 2.305 73 G HA2 -0.196 3.760 3.960 -0.007 0.000 0.287 73 G HA3 -0.196 3.760 3.960 -0.007 0.000 0.287 73 G C -0.057 174.867 174.900 0.039 0.000 1.036 73 G CA -0.121 44.988 45.100 0.015 0.000 0.887 73 G HN 0.887 nan 8.290 nan 0.000 0.505 74 E N 0.896 121.123 120.200 0.045 0.000 2.384 74 E HA 0.167 4.512 4.350 -0.007 0.000 0.266 74 E C -1.659 174.974 176.600 0.054 0.000 1.012 74 E CA -1.367 55.065 56.400 0.054 0.000 0.901 74 E CB 0.694 30.421 29.700 0.045 0.000 0.967 74 E HN 0.350 nan 8.360 nan 0.000 0.435 75 P HA 0.063 nan 4.420 nan 0.000 0.268 75 P C 0.105 177.444 177.300 0.066 0.000 1.204 75 P CA 0.057 63.203 63.100 0.076 0.000 0.768 75 P CB 0.703 32.457 31.700 0.089 0.000 0.842 76 R N 1.808 122.353 120.500 0.075 0.000 2.119 76 R HA 0.205 4.541 4.340 -0.007 0.000 0.222 76 R C 1.468 177.818 176.300 0.083 0.000 1.088 76 R CA 1.399 57.542 56.100 0.072 0.000 0.984 76 R CB -0.172 30.174 30.300 0.077 0.000 0.884 76 R HN 0.693 nan 8.270 nan 0.000 0.447 77 G N -1.283 107.580 108.800 0.105 0.000 2.634 77 G HA2 0.181 4.137 3.960 -0.007 0.000 0.309 77 G HA3 0.181 4.137 3.960 -0.007 0.000 0.309 77 G C -0.268 174.680 174.900 0.080 0.000 1.299 77 G CA -0.648 44.514 45.100 0.104 0.000 0.798 77 G HN -0.009 nan 8.290 nan 0.000 0.490 78 I N -0.402 120.170 120.570 0.003 0.000 2.361 78 I HA 0.045 4.211 4.170 -0.007 0.000 0.251 78 I C 2.212 178.236 176.117 -0.156 0.000 1.133 78 I CA 1.405 62.643 61.300 -0.103 0.000 1.413 78 I CB -0.416 37.439 38.000 -0.242 0.000 1.073 78 I HN 0.380 nan 8.210 nan 0.000 0.424 79 F N 0.690 120.708 119.950 0.113 0.000 2.186 79 F HA -0.154 4.369 4.527 -0.007 0.000 0.299 79 F C 2.318 178.177 175.800 0.097 0.000 1.090 79 F CA 1.462 59.523 58.000 0.103 0.000 1.307 79 F CB -0.933 38.118 39.000 0.084 0.000 1.019 79 F HN 0.099 nan 8.300 nan 0.000 0.489 80 D N 0.216 120.759 120.400 0.239 0.000 2.144 80 D HA -0.119 4.517 4.640 -0.007 0.000 0.200 80 D C 2.120 178.510 176.300 0.150 0.000 0.978 80 D CA 1.064 55.170 54.000 0.177 0.000 0.833 80 D CB -0.263 40.620 40.800 0.139 0.000 0.961 80 D HN 0.228 nan 8.370 nan 0.000 0.470 81 K N 0.216 120.688 120.400 0.119 0.000 2.057 81 K HA -0.056 4.260 4.320 -0.007 0.000 0.207 81 K C 2.283 178.936 176.600 0.089 0.000 1.049 81 K CA 0.604 56.949 56.287 0.097 0.000 0.931 81 K CB -0.145 32.406 32.500 0.085 0.000 0.714 81 K HN 0.158 nan 8.250 nan 0.000 0.440 82 L N 1.124 122.405 121.223 0.096 0.000 2.083 82 L HA -0.224 4.112 4.340 -0.007 0.000 0.209 82 L C 1.878 178.799 176.870 0.084 0.000 1.083 82 L CA 1.078 55.969 54.840 0.086 0.000 0.752 82 L CB -0.507 41.625 42.059 0.122 0.000 0.899 82 L HN 0.189 nan 8.230 nan 0.000 0.433 83 D N 0.094 120.573 120.400 0.131 0.000 2.123 83 D HA -0.182 4.453 4.640 -0.007 0.000 0.196 83 D C 1.784 178.166 176.300 0.137 0.000 0.992 83 D CA 1.243 55.330 54.000 0.144 0.000 0.833 83 D CB -0.180 40.737 40.800 0.194 0.000 0.954 83 D HN 0.290 nan 8.370 nan 0.000 0.455 84 D N -0.403 120.087 120.400 0.150 0.000 2.144 84 D HA -0.077 4.559 4.640 -0.007 0.000 0.200 84 D C 2.150 178.444 176.300 -0.009 0.000 0.978 84 D CA 0.432 54.502 54.000 0.117 0.000 0.833 84 D CB -0.482 40.409 40.800 0.151 0.000 0.961 84 D HN 0.215 nan 8.370 nan 0.000 0.470 85 C N 1.035 120.332 119.300 -0.005 0.000 2.422 85 C HA -0.005 4.451 4.460 -0.007 0.000 0.279 85 C C 2.834 177.783 174.990 -0.069 0.000 1.305 85 C CA 0.599 59.588 59.018 -0.049 0.000 1.757 85 C CB -0.994 26.720 27.740 -0.044 0.000 1.962 85 C HN 0.350 nan 8.230 nan 0.000 0.499 86 A N 0.243 123.033 122.820 -0.050 0.000 1.972 86 A HA -0.083 4.233 4.320 -0.007 0.000 0.219 86 A C 2.245 179.781 177.584 -0.079 0.000 1.169 86 A CA 1.960 53.961 52.037 -0.060 0.000 0.635 86 A CB -0.532 18.450 19.000 -0.030 0.000 0.810 86 A HN 0.392 nan 8.150 nan 0.000 0.446 87 V N 0.222 120.058 119.914 -0.132 0.000 2.307 87 V HA -0.252 3.864 4.120 -0.007 0.000 0.245 87 V C 2.404 178.416 176.094 -0.136 0.000 1.045 87 V CA 1.972 64.156 62.300 -0.192 0.000 1.024 87 V CB -0.686 30.899 31.823 -0.396 0.000 0.651 87 V HN 0.592 nan 8.190 nan 0.000 0.449 88 I N 0.152 120.637 120.570 -0.142 0.000 2.208 88 I HA -0.318 3.848 4.170 -0.007 0.000 0.245 88 I C 2.642 178.712 176.117 -0.078 0.000 1.097 88 I CA 1.969 63.194 61.300 -0.125 0.000 1.363 88 I CB -0.427 37.500 38.000 -0.123 0.000 1.051 88 I HN 0.368 nan 8.210 nan 0.000 0.413 89 Q N 1.123 120.880 119.800 -0.071 0.000 2.083 89 Q HA -0.242 4.094 4.340 -0.007 0.000 0.198 89 Q C 2.149 178.133 176.000 -0.027 0.000 0.969 89 Q CA 1.694 57.465 55.803 -0.054 0.000 0.838 89 Q CB -0.366 28.322 28.738 -0.083 0.000 0.900 89 Q HN 0.481 nan 8.270 nan 0.000 0.436 90 Q N -0.637 119.151 119.800 -0.021 0.000 2.124 90 Q HA -0.114 4.222 4.340 -0.007 0.000 0.202 90 Q C 1.869 177.879 176.000 0.017 0.000 0.977 90 Q CA 1.462 57.279 55.803 0.022 0.000 0.850 90 Q CB 0.016 28.786 28.738 0.054 0.000 0.901 90 Q HN 0.509 nan 8.270 nan 0.000 0.429 91 L N -0.595 120.623 121.223 -0.008 0.000 2.202 91 L HA -0.031 4.305 4.340 -0.007 0.000 0.205 91 L C 2.501 179.367 176.870 -0.005 0.000 1.083 91 L CA 1.434 56.271 54.840 -0.006 0.000 0.790 91 L CB -0.233 41.817 42.059 -0.015 0.000 0.942 91 L HN 0.344 nan 8.230 nan 0.000 0.452 92 T N -4.967 109.581 114.554 -0.009 0.000 3.040 92 T HA 0.057 4.402 4.350 -0.007 0.000 0.252 92 T C 1.138 175.862 174.700 0.040 0.000 1.064 92 T CA -0.334 61.770 62.100 0.006 0.000 1.110 92 T CB 0.227 69.093 68.868 -0.005 0.000 0.921 92 T HN 0.096 nan 8.240 nan 0.000 0.480 93 R N 0.442 120.967 120.500 0.043 0.000 3.863 93 R HA -0.155 4.181 4.340 -0.007 0.000 0.313 93 R C 0.828 177.238 176.300 0.183 0.000 1.202 93 R CA 0.874 57.023 56.100 0.082 0.000 0.852 93 R CB -2.445 27.910 30.300 0.091 0.000 1.292 93 R HN 0.717 nan 8.270 nan 0.000 0.519 94 A N -0.304 122.610 122.820 0.156 0.000 2.469 94 A HA 0.180 4.496 4.320 -0.007 0.000 0.245 94 A C 0.838 178.552 177.584 0.216 0.000 1.221 94 A CA 0.811 53.004 52.037 0.260 0.000 0.946 94 A CB 0.495 19.587 19.000 0.153 0.000 1.049 94 A HN 0.293 nan 8.150 nan 0.000 0.529 95 T N -2.559 112.039 114.554 0.072 0.000 3.585 95 T HA 0.340 4.686 4.350 -0.007 0.000 0.252 95 T C -1.906 172.730 174.700 -0.108 0.000 1.382 95 T CA -0.965 61.132 62.100 -0.004 0.000 1.584 95 T CB 0.999 69.855 68.868 -0.019 0.000 0.892 95 T HN 0.088 nan 8.240 nan 0.000 0.671 96 P HA 0.021 nan 4.420 nan 0.000 0.223 96 P C -0.171 176.972 177.300 -0.262 0.000 1.151 96 P CA 0.501 63.417 63.100 -0.307 0.000 0.787 96 P CB 0.259 31.625 31.700 -0.557 0.000 0.788 97 N N -0.317 118.263 118.700 -0.201 0.000 2.370 97 N HA 0.341 5.077 4.740 -0.007 0.000 0.303 97 N C -0.783 174.658 175.510 -0.116 0.000 1.103 97 N CA -0.606 52.337 53.050 -0.178 0.000 0.848 97 N CB 2.637 41.056 38.487 -0.115 0.000 1.235 97 N HN -0.240 nan 8.380 nan 0.000 0.496 98 V N 0.630 120.476 119.914 -0.113 0.000 2.628 98 V HA 0.395 4.511 4.120 -0.007 0.000 0.306 98 V C 0.073 176.248 176.094 0.136 0.000 1.045 98 V CA -0.685 61.611 62.300 -0.006 0.000 0.905 98 V CB 1.916 33.741 31.823 0.003 0.000 0.997 98 V HN 0.588 nan 8.190 nan 0.000 0.436 99 S N 4.805 120.576 115.700 0.119 0.000 2.429 99 S HA 0.623 5.089 4.470 -0.007 0.000 0.302 99 S C -0.348 174.469 174.600 0.361 0.000 1.115 99 S CA -0.436 57.903 58.200 0.231 0.000 1.095 99 S CB 0.471 63.798 63.200 0.211 0.000 0.987 99 S HN 0.455 nan 8.310 nan 0.000 0.474 100 L N 3.417 124.857 121.223 0.362 0.000 2.379 100 L HA 0.498 4.833 4.340 -0.007 0.000 0.269 100 L C 0.152 177.260 176.870 0.396 0.000 1.084 100 L CA -0.680 54.376 54.840 0.359 0.000 0.802 100 L CB 0.729 42.891 42.059 0.172 0.000 1.175 100 L HN 0.573 nan 8.230 nan 0.000 0.448 101 H N 3.216 122.494 119.070 0.347 0.000 2.609 101 H HA 0.450 5.001 4.556 -0.007 0.000 0.344 101 H C -1.066 174.299 175.328 0.062 0.000 1.040 101 H CA -0.563 55.590 56.048 0.175 0.000 1.216 101 H CB 1.799 31.699 29.762 0.229 0.000 1.529 101 H HN 0.233 nan 8.280 nan 0.000 0.519 102 I N 6.839 127.457 120.570 0.079 0.000 2.412 102 I HA 0.194 4.360 4.170 -0.007 0.000 0.296 102 I C -1.615 174.527 176.117 0.042 0.000 0.987 102 I CA -2.636 58.705 61.300 0.068 0.000 1.180 102 I CB 1.748 39.745 38.000 -0.004 0.000 1.340 102 I HN 0.455 nan 8.210 nan 0.000 0.455 103 P HA -0.036 nan 4.420 nan 0.000 0.249 103 P C 1.160 178.571 177.300 0.185 0.000 1.229 103 P CA 0.499 63.647 63.100 0.080 0.000 0.788 103 P CB 0.219 31.960 31.700 0.068 0.000 1.072 104 W N 1.984 123.353 121.300 0.115 0.000 2.304 104 W HA -0.124 4.532 4.660 -0.007 0.000 0.315 104 W C 1.064 177.640 176.519 0.093 0.000 1.233 104 W CA 1.202 58.605 57.345 0.096 0.000 1.261 104 W CB -1.736 27.786 29.460 0.104 0.000 1.150 104 W HN 0.123 nan 8.180 nan 0.000 0.494 105 D N -0.315 120.289 120.400 0.339 0.000 2.358 105 D HA 0.016 4.652 4.640 -0.007 0.000 0.224 105 D C 0.447 176.790 176.300 0.073 0.000 1.123 105 D CA 0.091 54.198 54.000 0.178 0.000 0.833 105 D CB -0.221 40.690 40.800 0.185 0.000 0.946 105 D HN 0.086 nan 8.370 nan 0.000 0.505 106 K N 1.288 121.746 120.400 0.097 0.000 2.484 106 K HA 0.287 4.603 4.320 -0.007 0.000 0.280 106 K C -0.428 176.202 176.600 0.049 0.000 1.013 106 K CA 0.093 56.414 56.287 0.056 0.000 1.029 106 K CB 0.400 32.942 32.500 0.070 0.000 0.902 106 K HN 0.057 nan 8.250 nan 0.000 0.481 107 A N 3.532 126.372 122.820 0.034 0.000 2.540 107 A HA 0.183 4.499 4.320 -0.007 0.000 0.291 107 A C -1.674 175.962 177.584 0.087 0.000 1.083 107 A CA -0.877 51.215 52.037 0.091 0.000 0.650 107 A CB 0.753 19.806 19.000 0.089 0.000 1.292 107 A HN 0.796 nan 8.150 nan 0.000 0.435 108 D N 0.575 121.060 120.400 0.142 0.000 2.434 108 D HA 0.328 4.964 4.640 -0.007 0.000 0.252 108 D C -1.533 174.817 176.300 0.084 0.000 1.185 108 D CA -0.825 53.234 54.000 0.099 0.000 0.886 108 D CB 0.903 41.765 40.800 0.103 0.000 1.148 108 D HN 0.097 nan 8.370 nan 0.000 0.483 109 P HA -0.221 nan 4.420 nan 0.000 0.216 109 P C 1.114 178.430 177.300 0.027 0.000 1.154 109 P CA 1.323 64.417 63.100 -0.009 0.000 0.865 109 P CB 0.191 31.879 31.700 -0.021 0.000 0.789 110 K N -0.038 120.392 120.400 0.049 0.000 2.057 110 K HA -0.153 4.163 4.320 -0.007 0.000 0.207 110 K C 1.964 178.625 176.600 0.102 0.000 1.049 110 K CA 1.478 57.803 56.287 0.063 0.000 0.931 110 K CB -0.694 31.834 32.500 0.047 0.000 0.714 110 K HN 0.369 nan 8.250 nan 0.000 0.440 111 E N 0.743 121.025 120.200 0.137 0.000 2.072 111 E HA -0.105 4.241 4.350 -0.007 0.000 0.191 111 E C 2.275 179.089 176.600 0.356 0.000 0.985 111 E CA 0.646 57.167 56.400 0.202 0.000 0.801 111 E CB -0.147 29.685 29.700 0.220 0.000 0.750 111 E HN 0.173 nan 8.360 nan 0.000 0.452 112 L N 1.031 122.443 121.223 0.315 0.000 1.989 112 L HA -0.239 4.097 4.340 -0.007 0.000 0.211 112 L C 2.614 179.679 176.870 0.325 0.000 1.071 112 L CA 1.277 56.263 54.840 0.244 0.000 0.749 112 L CB -0.406 41.605 42.059 -0.080 0.000 0.890 112 L HN 0.050 nan 8.230 nan 0.000 0.431 113 K N 0.542 121.074 120.400 0.221 0.000 2.063 113 K HA -0.152 4.164 4.320 -0.007 0.000 0.208 113 K C 1.960 178.703 176.600 0.239 0.000 1.048 113 K CA 1.676 58.142 56.287 0.299 0.000 0.928 113 K CB -0.372 32.228 32.500 0.168 0.000 0.713 113 K HN 0.254 nan 8.250 nan 0.000 0.442 114 A N 0.493 123.423 122.820 0.182 0.000 1.930 114 A HA -0.118 4.198 4.320 -0.007 0.000 0.217 114 A C 2.178 179.843 177.584 0.135 0.000 1.175 114 A CA 1.777 53.891 52.037 0.127 0.000 0.627 114 A CB -0.558 18.497 19.000 0.092 0.000 0.815 114 A HN 0.331 nan 8.150 nan 0.000 0.443 115 R N 0.147 120.775 120.500 0.212 0.000 2.092 115 R HA -0.008 4.327 4.340 -0.007 0.000 0.231 115 R C 2.107 178.496 176.300 0.149 0.000 1.119 115 R CA 1.852 58.078 56.100 0.211 0.000 0.970 115 R CB -1.339 29.194 30.300 0.388 0.000 0.864 115 R HN 0.362 nan 8.270 nan 0.000 0.440 116 G N 0.325 109.235 108.800 0.185 0.000 2.433 116 G HA2 -0.245 3.711 3.960 -0.007 0.000 0.216 116 G HA3 -0.245 3.711 3.960 -0.007 0.000 0.216 116 G C 0.989 175.863 174.900 -0.042 0.000 1.186 116 G CA 0.980 46.083 45.100 0.004 0.000 0.779 116 G HN 0.348 nan 8.290 nan 0.000 0.543 117 D N 1.099 121.511 120.400 0.020 0.000 2.144 117 D HA -0.047 4.589 4.640 -0.007 0.000 0.199 117 D C 2.805 179.088 176.300 -0.029 0.000 0.984 117 D CA 1.208 55.202 54.000 -0.010 0.000 0.834 117 D CB -0.467 40.345 40.800 0.021 0.000 0.955 117 D HN 0.312 nan 8.370 nan 0.000 0.465 118 A N 0.538 123.354 122.820 -0.007 0.000 1.933 118 A HA -0.093 4.223 4.320 -0.007 0.000 0.218 118 A C 2.270 179.817 177.584 -0.062 0.000 1.175 118 A CA 0.889 52.910 52.037 -0.027 0.000 0.628 118 A CB -0.572 18.428 19.000 0.001 0.000 0.814 118 A HN 0.227 nan 8.150 nan 0.000 0.444 119 L N -1.634 119.556 121.223 -0.054 0.000 2.529 119 L HA 0.227 4.563 4.340 -0.007 0.000 0.223 119 L C 1.515 178.317 176.870 -0.114 0.000 1.113 119 L CA 0.501 55.293 54.840 -0.079 0.000 0.861 119 L CB -0.096 41.937 42.059 -0.044 0.000 1.012 119 L HN 0.570 nan 8.230 nan 0.000 0.461 120 G N 0.983 109.712 108.800 -0.118 0.000 2.171 120 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.238 120 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.238 120 G C -0.178 174.621 174.900 -0.169 0.000 1.039 120 G CA -0.181 44.840 45.100 -0.133 0.000 0.759 120 G HN 0.199 nan 8.290 nan 0.000 0.501 121 L N -0.449 120.652 121.223 -0.203 0.000 2.333 121 L HA 0.864 5.200 4.340 -0.007 0.000 0.269 121 L C 0.952 177.565 176.870 -0.427 0.000 1.010 121 L CA -0.584 54.078 54.840 -0.298 0.000 0.818 121 L CB 2.021 43.896 42.059 -0.307 0.000 1.306 121 L HN 0.239 nan 8.230 nan 0.000 0.430 122 G N 0.201 108.719 108.800 -0.469 0.000 2.932 122 G HA2 0.744 4.700 3.960 -0.007 0.000 0.283 122 G HA3 0.744 4.700 3.960 -0.007 0.000 0.283 122 G C -1.644 172.844 174.900 -0.687 0.000 1.336 122 G CA -0.402 44.408 45.100 -0.483 0.000 1.056 122 G HN 0.247 nan 8.290 nan 0.000 0.522 123 F N 0.130 120.060 119.950 -0.035 0.000 2.493 123 F HA 0.382 4.905 4.527 -0.007 0.000 0.329 123 F C 0.403 176.179 175.800 -0.039 0.000 1.126 123 F CA -0.890 57.097 58.000 -0.021 0.000 0.937 123 F CB 2.172 41.170 39.000 -0.003 0.000 1.146 123 F HN 0.362 nan 8.300 nan 0.000 0.442 124 D N 1.166 121.657 120.400 0.152 0.000 2.475 124 D HA 0.519 5.155 4.640 -0.007 0.000 0.286 124 D C -0.064 176.278 176.300 0.070 0.000 1.205 124 D CA -0.295 53.753 54.000 0.081 0.000 1.092 124 D CB 1.364 42.219 40.800 0.092 0.000 1.147 124 D HN 0.621 nan 8.370 nan 0.000 0.575 125 A N 0.637 123.501 122.820 0.074 0.000 2.561 125 A HA 0.117 4.433 4.320 -0.007 0.000 0.234 125 A C 0.565 178.210 177.584 0.101 0.000 1.055 125 A CA 0.238 52.304 52.037 0.049 0.000 0.756 125 A CB 0.046 19.163 19.000 0.196 0.000 0.986 125 A HN 0.412 nan 8.150 nan 0.000 0.505 126 M N 2.103 121.731 119.600 0.046 0.000 2.255 126 M HA 0.236 4.712 4.480 -0.007 0.000 0.336 126 M C 0.032 176.354 176.300 0.037 0.000 1.135 126 M CA 0.103 55.443 55.300 0.066 0.000 1.145 126 M CB 0.383 33.029 32.600 0.077 0.000 1.473 126 M HN 0.680 nan 8.290 nan 0.000 0.462 127 N N 0.862 119.516 118.700 -0.076 0.000 2.346 127 N HA 0.326 5.062 4.740 -0.007 0.000 0.289 127 N C -0.908 174.347 175.510 -0.424 0.000 1.027 127 N CA -0.239 52.636 53.050 -0.292 0.000 0.864 127 N CB 1.941 40.048 38.487 -0.634 0.000 1.370 127 N HN 0.632 nan 8.380 nan 0.000 0.481 128 S N 1.452 117.021 115.700 -0.217 0.000 2.632 128 S HA 0.353 4.819 4.470 -0.007 0.000 0.271 128 S C -0.043 174.561 174.600 0.007 0.000 1.260 128 S CA -0.707 57.457 58.200 -0.061 0.000 1.010 128 S CB 1.557 64.749 63.200 -0.012 0.000 0.965 128 S HN 0.556 nan 8.310 nan 0.000 0.534 129 N N 0.749 119.510 118.700 0.102 0.000 2.617 129 N HA 0.261 4.997 4.740 -0.007 0.000 0.263 129 N C -0.607 174.452 175.510 -0.753 0.000 1.074 129 N CA -0.384 52.352 53.050 -0.524 0.000 0.841 129 N CB 1.263 39.273 38.487 -0.794 0.000 1.221 129 N HN 0.853 nan 8.380 nan 0.000 0.529 130 T N -0.026 114.133 114.554 -0.659 0.000 3.380 130 T HA 0.220 4.566 4.350 -0.007 0.000 0.289 130 T C 0.406 174.745 174.700 -0.602 0.000 1.012 130 T CA -0.488 61.107 62.100 -0.842 0.000 0.944 130 T CB -1.215 67.037 68.868 -1.027 0.000 1.172 130 T HN 0.254 nan 8.240 nan 0.000 0.502 131 F N 0.497 120.296 119.950 -0.253 0.000 2.661 131 F HA 0.661 5.184 4.527 -0.007 0.000 0.306 131 F C 0.162 175.959 175.800 -0.005 0.000 1.094 131 F CA -1.070 56.828 58.000 -0.170 0.000 1.254 131 F CB -0.214 38.656 39.000 -0.216 0.000 1.040 131 F HN 0.309 nan 8.300 nan 0.000 0.562 132 S N -1.226 114.404 115.700 -0.117 0.000 2.547 132 S HA 0.458 4.924 4.470 -0.007 0.000 0.270 132 S C -1.701 172.912 174.600 0.021 0.000 1.150 132 S CA -0.956 57.254 58.200 0.017 0.000 0.850 132 S CB 2.036 65.255 63.200 0.033 0.000 1.118 132 S HN 0.016 nan 8.310 nan 0.000 0.461 133 D N 1.276 121.688 120.400 0.021 0.000 2.210 133 D HA 0.701 5.337 4.640 -0.007 0.000 0.249 133 D C 0.100 176.371 176.300 -0.049 0.000 1.078 133 D CA 0.029 53.999 54.000 -0.051 0.000 0.875 133 D CB 1.735 42.479 40.800 -0.093 0.000 1.175 133 D HN 0.860 nan 8.370 nan 0.000 0.440 134 A N 2.675 125.447 122.820 -0.080 0.000 2.299 134 A HA 0.703 5.019 4.320 -0.007 0.000 0.332 134 A C -2.406 175.146 177.584 -0.053 0.000 1.131 134 A CA -1.395 50.614 52.037 -0.046 0.000 0.844 134 A CB 0.431 19.401 19.000 -0.051 0.000 1.251 134 A HN 0.322 nan 8.150 nan 0.000 0.486 135 P HA 0.326 nan 4.420 nan 0.000 0.269 135 P C 0.874 178.147 177.300 -0.046 0.000 1.209 135 P CA 1.736 64.818 63.100 -0.031 0.000 0.776 135 P CB 0.566 32.261 31.700 -0.008 0.000 0.876 136 G N 0.734 109.501 108.800 -0.056 0.000 2.153 136 G HA2 -0.308 3.648 3.960 -0.007 0.000 0.252 136 G HA3 -0.308 3.648 3.960 -0.007 0.000 0.252 136 G C 0.196 175.039 174.900 -0.095 0.000 0.994 136 G CA -0.106 44.955 45.100 -0.065 0.000 0.698 136 G HN 0.646 nan 8.290 nan 0.000 0.521 137 Q N -0.302 119.423 119.800 -0.124 0.000 2.296 137 Q HA 0.638 4.974 4.340 -0.007 0.000 0.262 137 Q C 1.615 177.481 176.000 -0.225 0.000 0.981 137 Q CA 0.365 56.060 55.803 -0.179 0.000 0.905 137 Q CB 0.842 29.438 28.738 -0.236 0.000 1.186 137 Q HN 0.574 nan 8.270 nan 0.000 0.399 138 A N 4.790 127.444 122.820 -0.276 0.000 1.968 138 A HA -0.047 4.269 4.320 -0.007 0.000 0.217 138 A C 0.117 177.292 177.584 -0.682 0.000 1.169 138 A CA 0.964 52.730 52.037 -0.452 0.000 0.638 138 A CB 0.102 18.798 19.000 -0.507 0.000 0.812 138 A HN 0.744 nan 8.150 nan 0.000 0.446 139 H N -0.910 118.025 119.070 -0.226 0.000 2.600 139 H HA 0.428 4.980 4.556 -0.007 0.000 0.357 139 H C -0.773 174.299 175.328 -0.427 0.000 1.106 139 H CA -0.578 55.307 56.048 -0.272 0.000 1.193 139 H CB 1.595 31.196 29.762 -0.267 0.000 1.594 139 H HN 0.188 nan 8.280 nan 0.000 0.526 140 S N 1.430 117.016 115.700 -0.191 0.000 2.584 140 S HA 0.137 4.603 4.470 -0.007 0.000 0.273 140 S C -0.034 174.454 174.600 -0.188 0.000 1.311 140 S CA -0.397 57.658 58.200 -0.242 0.000 1.034 140 S CB 0.281 63.423 63.200 -0.097 0.000 0.939 140 S HN 0.455 nan 8.310 nan 0.000 0.513 141 Y N 2.559 122.852 120.300 -0.012 0.000 2.532 141 Y HA 0.320 4.866 4.550 -0.007 0.000 0.283 141 Y C 1.768 177.673 175.900 0.008 0.000 1.181 141 Y CA -0.517 57.597 58.100 0.023 0.000 1.256 141 Y CB -0.429 38.010 38.460 -0.035 0.000 1.112 141 Y HN 0.723 nan 8.280 nan 0.000 0.521 142 K N 0.028 120.447 120.400 0.032 0.000 2.074 142 K HA -0.213 4.103 4.320 -0.007 0.000 0.209 142 K C 0.218 176.664 176.600 -0.256 0.000 1.048 142 K CA 1.878 58.042 56.287 -0.205 0.000 0.926 142 K CB -0.151 32.060 32.500 -0.482 0.000 0.713 142 K HN 0.317 nan 8.250 nan 0.000 0.444 143 Y N -0.197 120.206 120.300 0.172 0.000 2.625 143 Y HA 0.357 4.903 4.550 -0.007 0.000 0.285 143 Y C 0.543 176.439 175.900 -0.007 0.000 1.168 143 Y CA 0.107 58.230 58.100 0.038 0.000 1.250 143 Y CB 1.056 39.467 38.460 -0.081 0.000 1.130 143 Y HN 0.288 nan 8.280 nan 0.000 0.526 144 G N -0.722 108.231 108.800 0.255 0.000 2.347 144 G HA2 0.240 4.196 3.960 -0.007 0.000 0.477 144 G HA3 0.240 4.196 3.960 -0.007 0.000 0.477 144 G C -0.076 175.019 174.900 0.325 0.000 1.349 144 G CA -0.246 44.979 45.100 0.208 0.000 1.000 144 G HN 0.271 nan 8.290 nan 0.000 0.605 145 S N -1.119 114.662 115.700 0.135 0.000 4.002 145 S HA 0.351 4.816 4.470 -0.007 0.000 0.167 145 S C 1.979 176.602 174.600 0.037 0.000 0.914 145 S CA 0.555 58.744 58.200 -0.019 0.000 1.110 145 S CB -0.261 62.627 63.200 -0.519 0.000 1.714 145 S HN 0.902 nan 8.310 nan 0.000 0.858 146 L N 2.822 124.028 121.223 -0.028 0.000 2.362 146 L HA 0.100 4.435 4.340 -0.007 0.000 0.219 146 L C 2.017 178.936 176.870 0.081 0.000 1.134 146 L CA 1.345 56.180 54.840 -0.008 0.000 0.807 146 L CB -0.472 41.533 42.059 -0.091 0.000 0.927 146 L HN 0.709 nan 8.230 nan 0.000 0.447 147 S N -3.365 112.427 115.700 0.152 0.000 2.650 147 S HA 0.059 4.525 4.470 -0.007 0.000 0.240 147 S C 0.658 175.348 174.600 0.151 0.000 1.007 147 S CA -0.611 57.691 58.200 0.171 0.000 0.984 147 S CB -0.276 63.050 63.200 0.209 0.000 0.910 147 S HN 0.296 nan 8.310 nan 0.000 0.509 148 H N 2.925 122.041 119.070 0.078 0.000 2.948 148 H HA 0.056 4.607 4.556 -0.007 0.000 0.351 148 H C 1.632 176.991 175.328 0.052 0.000 1.079 148 H CA 1.699 57.798 56.048 0.086 0.000 1.407 148 H CB 1.451 31.277 29.762 0.106 0.000 1.373 148 H HN 0.449 nan 8.280 nan 0.000 0.605 149 T N 1.088 115.673 114.554 0.051 0.000 2.915 149 T HA -0.173 4.173 4.350 -0.007 0.000 0.269 149 T C 0.947 175.764 174.700 0.195 0.000 1.071 149 T CA 0.740 62.895 62.100 0.093 0.000 1.132 149 T CB -0.105 68.752 68.868 -0.019 0.000 0.878 149 T HN 0.451 nan 8.240 nan 0.000 0.479 150 N N 1.118 120.088 118.700 0.449 0.000 2.411 150 N HA 0.518 5.254 4.740 -0.007 0.000 0.259 150 N C 1.129 176.627 175.510 -0.019 0.000 1.103 150 N CA 0.348 53.467 53.050 0.116 0.000 0.954 150 N CB 1.002 39.447 38.487 -0.070 0.000 1.085 150 N HN 0.227 nan 8.380 nan 0.000 0.485 151 A N 4.040 126.837 122.820 -0.039 0.000 1.908 151 A HA -0.162 4.154 4.320 -0.007 0.000 0.218 151 A C 2.097 179.615 177.584 -0.111 0.000 1.181 151 A CA 1.982 53.987 52.037 -0.052 0.000 0.627 151 A CB -1.168 17.809 19.000 -0.038 0.000 0.818 151 A HN 0.778 nan 8.150 nan 0.000 0.445 152 A N -1.187 121.512 122.820 -0.202 0.000 1.972 152 A HA -0.069 4.247 4.320 -0.007 0.000 0.219 152 A C 2.269 179.637 177.584 -0.360 0.000 1.169 152 A CA 2.241 54.112 52.037 -0.275 0.000 0.635 152 A CB -1.115 17.658 19.000 -0.378 0.000 0.810 152 A HN 0.455 nan 8.150 nan 0.000 0.446 153 T N -0.323 113.941 114.554 -0.482 0.000 2.777 153 T HA -0.100 4.246 4.350 -0.007 0.000 0.266 153 T C 2.037 176.716 174.700 -0.034 0.000 1.040 153 T CA 1.325 63.233 62.100 -0.319 0.000 1.141 153 T CB -0.211 68.324 68.868 -0.556 0.000 0.868 153 T HN 0.523 nan 8.240 nan 0.000 0.444 154 R N 1.183 121.663 120.500 -0.033 0.000 2.081 154 R HA 0.049 4.384 4.340 -0.007 0.000 0.235 154 R C 2.830 179.132 176.300 0.003 0.000 1.131 154 R CA 1.274 57.383 56.100 0.014 0.000 0.960 154 R CB -0.519 29.786 30.300 0.008 0.000 0.856 154 R HN 0.361 nan 8.270 nan 0.000 0.436 155 A N 1.272 124.083 122.820 -0.015 0.000 1.902 155 A HA -0.242 4.074 4.320 -0.007 0.000 0.217 155 A C 2.146 179.748 177.584 0.030 0.000 1.181 155 A CA 1.401 53.435 52.037 -0.005 0.000 0.623 155 A CB -0.517 18.475 19.000 -0.014 0.000 0.818 155 A HN 0.392 nan 8.150 nan 0.000 0.443 156 Q N -0.519 119.319 119.800 0.063 0.000 2.124 156 Q HA -0.122 4.214 4.340 -0.007 0.000 0.202 156 Q C 2.104 178.201 176.000 0.162 0.000 0.977 156 Q CA 1.574 57.445 55.803 0.114 0.000 0.850 156 Q CB -0.317 28.509 28.738 0.147 0.000 0.901 156 Q HN 0.594 nan 8.270 nan 0.000 0.429 157 A N -0.137 122.785 122.820 0.170 0.000 1.929 157 A HA -0.066 4.250 4.320 -0.007 0.000 0.216 157 A C 2.166 179.779 177.584 0.049 0.000 1.176 157 A CA 1.138 53.234 52.037 0.097 0.000 0.628 157 A CB -0.461 18.507 19.000 -0.053 0.000 0.816 157 A HN 0.291 nan 8.150 nan 0.000 0.444 158 V N 0.096 120.019 119.914 0.015 0.000 2.295 158 V HA -0.221 3.894 4.120 -0.007 0.000 0.246 158 V C 2.621 178.706 176.094 -0.015 0.000 1.049 158 V CA 2.376 64.662 62.300 -0.023 0.000 1.024 158 V CB -0.607 31.194 31.823 -0.038 0.000 0.648 158 V HN 0.682 nan 8.190 nan 0.000 0.447 159 E N -0.163 120.044 120.200 0.013 0.000 2.110 159 E HA -0.252 4.094 4.350 -0.007 0.000 0.193 159 E C 2.193 178.800 176.600 0.012 0.000 0.988 159 E CA 1.609 58.011 56.400 0.003 0.000 0.804 159 E CB -0.484 29.228 29.700 0.020 0.000 0.745 159 E HN 0.754 nan 8.360 nan 0.000 0.458 160 H N 0.009 119.062 119.070 -0.029 0.000 2.353 160 H HA -0.056 4.496 4.556 -0.007 0.000 0.300 160 H C 1.629 176.917 175.328 -0.067 0.000 1.090 160 H CA 1.562 57.587 56.048 -0.039 0.000 1.327 160 H CB 0.074 29.821 29.762 -0.025 0.000 1.383 160 H HN 0.186 nan 8.280 nan 0.000 0.508 161 N N 0.747 119.350 118.700 -0.162 0.000 2.166 161 N HA -0.115 4.621 4.740 -0.007 0.000 0.186 161 N C 2.311 177.695 175.510 -0.210 0.000 1.019 161 N CA 0.883 53.803 53.050 -0.216 0.000 0.856 161 N CB -0.031 38.394 38.487 -0.103 0.000 0.993 161 N HN 0.398 nan 8.380 nan 0.000 0.426 162 L N 1.123 122.247 121.223 -0.165 0.000 2.141 162 L HA -0.112 4.224 4.340 -0.007 0.000 0.209 162 L C 2.445 179.203 176.870 -0.187 0.000 1.094 162 L CA 0.948 55.686 54.840 -0.171 0.000 0.763 162 L CB -0.348 41.633 42.059 -0.131 0.000 0.908 162 L HN 0.221 nan 8.230 nan 0.000 0.437 163 E N -0.175 119.915 120.200 -0.183 0.000 2.106 163 E HA -0.217 4.129 4.350 -0.007 0.000 0.192 163 E C 2.309 178.796 176.600 -0.189 0.000 0.984 163 E CA 1.379 57.680 56.400 -0.165 0.000 0.806 163 E CB 0.044 29.662 29.700 -0.135 0.000 0.750 163 E HN 0.534 nan 8.360 nan 0.000 0.458 164 C N 0.374 119.519 119.300 -0.259 0.000 2.425 164 C HA -0.061 4.394 4.460 -0.007 0.000 0.277 164 C C 2.507 177.439 174.990 -0.097 0.000 1.280 164 C CA 0.308 59.208 59.018 -0.197 0.000 1.744 164 C CB -0.793 26.797 27.740 -0.249 0.000 1.989 164 C HN 0.493 nan 8.230 nan 0.000 0.491 165 I N 0.655 121.121 120.570 -0.172 0.000 2.252 165 I HA -0.143 4.023 4.170 -0.007 0.000 0.245 165 I C 2.555 178.483 176.117 -0.315 0.000 1.102 165 I CA 1.241 62.343 61.300 -0.330 0.000 1.385 165 I CB -0.495 37.196 38.000 -0.515 0.000 1.064 165 I HN 0.309 nan 8.210 nan 0.000 0.414 166 E N 0.847 120.911 120.200 -0.226 0.000 2.110 166 E HA -0.162 4.184 4.350 -0.007 0.000 0.193 166 E C 2.277 178.822 176.600 -0.091 0.000 0.988 166 E CA 1.260 57.560 56.400 -0.167 0.000 0.804 166 E CB -0.180 29.439 29.700 -0.135 0.000 0.745 166 E HN 0.534 nan 8.360 nan 0.000 0.458 167 I N 0.526 121.053 120.570 -0.072 0.000 2.252 167 I HA -0.162 4.004 4.170 -0.007 0.000 0.245 167 I C 2.468 178.579 176.117 -0.010 0.000 1.102 167 I CA 1.232 62.502 61.300 -0.050 0.000 1.385 167 I CB -0.528 37.434 38.000 -0.064 0.000 1.064 167 I HN 0.108 nan 8.210 nan 0.000 0.414 168 G N 0.841 109.695 108.800 0.091 0.000 2.418 168 G HA2 -0.221 3.735 3.960 -0.007 0.000 0.217 168 G HA3 -0.221 3.735 3.960 -0.007 0.000 0.217 168 G C 1.727 176.825 174.900 0.331 0.000 1.158 168 G CA 0.488 45.738 45.100 0.249 0.000 0.771 168 G HN 0.299 nan 8.290 nan 0.000 0.545 169 K N 0.537 121.117 120.400 0.299 0.000 2.103 169 K HA -0.009 4.307 4.320 -0.007 0.000 0.207 169 K C 2.881 179.553 176.600 0.120 0.000 1.048 169 K CA 1.021 57.447 56.287 0.232 0.000 0.930 169 K CB -0.190 32.297 32.500 -0.022 0.000 0.716 169 K HN 0.290 nan 8.250 nan 0.000 0.444 170 A N 1.662 124.513 122.820 0.051 0.000 1.968 170 A HA -0.088 4.228 4.320 -0.007 0.000 0.217 170 A C 2.023 179.622 177.584 0.026 0.000 1.169 170 A CA 1.163 53.214 52.037 0.022 0.000 0.638 170 A CB -0.532 18.463 19.000 -0.008 0.000 0.812 170 A HN 0.472 nan 8.150 nan 0.000 0.446 171 I N -5.702 114.867 120.570 -0.001 0.000 3.860 171 I HA 0.486 4.652 4.170 -0.007 0.000 0.319 171 I C 1.178 177.382 176.117 0.146 0.000 1.279 171 I CA 0.820 62.108 61.300 -0.020 0.000 1.220 171 I CB 0.382 38.136 38.000 -0.409 0.000 1.027 171 I HN 0.332 nan 8.210 nan 0.000 0.428 172 G N 1.257 110.137 108.800 0.133 0.000 2.192 172 G HA2 -0.244 3.712 3.960 -0.007 0.000 0.193 172 G HA3 -0.244 3.712 3.960 -0.007 0.000 0.193 172 G C 0.353 175.300 174.900 0.078 0.000 0.999 172 G CA 0.157 45.340 45.100 0.137 0.000 0.659 172 G HN 0.507 nan 8.290 nan 0.000 0.503 173 S N -0.030 115.706 115.700 0.059 0.000 2.584 173 S HA 0.571 5.037 4.470 -0.007 0.000 0.270 173 S C 0.918 175.190 174.600 -0.546 0.000 1.346 173 S CA 0.422 58.534 58.200 -0.146 0.000 1.018 173 S CB 0.733 63.867 63.200 -0.109 0.000 0.899 173 S HN 0.198 nan 8.310 nan 0.000 0.542 174 K N 1.380 121.216 120.400 -0.940 0.000 2.619 174 K HA 0.467 4.783 4.320 -0.007 0.000 0.201 174 K C -0.558 175.041 176.600 -1.668 0.000 1.090 174 K CA -0.016 55.363 56.287 -1.514 0.000 1.063 174 K CB 0.726 32.836 32.500 -0.651 0.000 0.810 174 K HN 0.605 nan 8.250 nan 0.000 0.506 175 A N 0.724 122.583 122.820 -1.602 0.000 2.608 175 A HA 0.654 4.970 4.320 -0.007 0.000 0.292 175 A C -2.142 175.205 177.584 -0.394 0.000 1.066 175 A CA -0.749 50.783 52.037 -0.842 0.000 0.676 175 A CB 1.261 19.878 19.000 -0.638 0.000 1.277 175 A HN 0.094 nan 8.150 nan 0.000 0.413 176 L N 0.698 121.844 121.223 -0.129 0.000 2.381 176 L HA 0.790 5.126 4.340 -0.007 0.000 0.274 176 L C -0.537 176.337 176.870 0.007 0.000 0.988 176 L CA 0.259 55.125 54.840 0.043 0.000 0.824 176 L CB 2.050 44.191 42.059 0.137 0.000 1.263 176 L HN 0.645 nan 8.230 nan 0.000 0.410 177 T N 4.523 119.139 114.554 0.103 0.000 2.795 177 T HA 0.612 4.958 4.350 -0.007 0.000 0.282 177 T C -0.672 174.113 174.700 0.142 0.000 0.980 177 T CA -0.308 61.908 62.100 0.193 0.000 1.012 177 T CB 1.292 70.315 68.868 0.258 0.000 0.936 177 T HN 0.385 nan 8.240 nan 0.000 0.457 178 V N 4.328 124.345 119.914 0.171 0.000 2.326 178 V HA 0.443 4.558 4.120 -0.007 0.000 0.281 178 V C -0.975 175.264 176.094 0.243 0.000 1.015 178 V CA -0.993 61.404 62.300 0.162 0.000 0.823 178 V CB 0.909 32.800 31.823 0.113 0.000 1.009 178 V HN 0.909 nan 8.190 nan 0.000 0.436 179 W N 8.312 129.674 121.300 0.103 0.000 2.600 179 W HA 0.820 5.476 4.660 -0.006 0.000 0.325 179 W C -0.773 175.824 176.519 0.129 0.000 1.034 179 W CA -0.931 56.468 57.345 0.091 0.000 1.226 179 W CB 1.342 30.835 29.460 0.055 0.000 1.379 179 W HN 0.599 nan 8.180 nan 0.000 0.466 180 I N 2.809 122.823 120.570 -0.928 0.000 2.892 180 I HA 0.807 4.973 4.170 -0.007 0.000 0.306 180 I C 0.787 176.128 176.117 -1.293 0.000 1.078 180 I CA -1.181 59.608 61.300 -0.852 0.000 1.032 180 I CB 2.150 39.956 38.000 -0.322 0.000 1.229 180 I HN 0.639 nan 8.210 nan 0.000 0.435 181 G N 1.243 109.524 108.800 -0.866 0.000 3.042 181 G HA2 0.054 4.010 3.960 -0.007 0.000 0.212 181 G HA3 0.054 4.010 3.960 -0.007 0.000 0.212 181 G C 0.006 174.726 174.900 -0.301 0.000 1.166 181 G CA -0.133 44.609 45.100 -0.596 0.000 0.767 181 G HN 0.736 nan 8.290 nan 0.000 0.546 182 D N 0.850 121.107 120.400 -0.239 0.000 2.752 182 D HA 0.388 5.024 4.640 -0.007 0.000 0.225 182 D C 0.938 177.182 176.300 -0.094 0.000 1.104 182 D CA 1.874 55.809 54.000 -0.108 0.000 0.832 182 D CB 0.737 41.507 40.800 -0.049 0.000 1.161 182 D HN 0.396 nan 8.370 nan 0.000 0.505 183 G N 0.007 108.788 108.800 -0.031 0.000 2.360 183 G HA2 0.516 4.472 3.960 -0.007 0.000 0.276 183 G HA3 0.516 4.472 3.960 -0.007 0.000 0.276 183 G C -1.383 173.557 174.900 0.066 0.000 1.256 183 G CA -0.165 44.933 45.100 -0.004 0.000 0.890 183 G HN 0.813 nan 8.290 nan 0.000 0.486 184 S N -1.280 114.487 115.700 0.111 0.000 2.588 184 S HA 0.659 5.124 4.470 -0.007 0.000 0.275 184 S C -0.418 174.296 174.600 0.191 0.000 1.130 184 S CA -0.730 57.587 58.200 0.195 0.000 0.855 184 S CB 2.217 65.595 63.200 0.297 0.000 1.116 184 S HN 0.430 nan 8.310 nan 0.000 0.472 185 N N -0.440 118.340 118.700 0.133 0.000 2.205 185 N HA 0.421 5.156 4.740 -0.007 0.000 0.201 185 N C -1.456 173.756 175.510 -0.497 0.000 1.128 185 N CA 0.176 53.149 53.050 -0.127 0.000 0.867 185 N CB 0.060 38.376 38.487 -0.285 0.000 0.996 185 N HN 0.584 nan 8.380 nan 0.000 0.503 186 F N -0.064 119.963 119.950 0.128 0.000 2.591 186 F HA 0.455 4.978 4.527 -0.007 0.000 0.309 186 F C -2.300 173.306 175.800 -0.323 0.000 1.098 186 F CA -2.427 55.503 58.000 -0.116 0.000 0.937 186 F CB 1.898 40.862 39.000 -0.059 0.000 1.250 186 F HN -0.298 nan 8.300 nan 0.000 0.447 187 P HA 0.245 nan 4.420 nan 0.000 0.268 187 P C 0.676 177.895 177.300 -0.135 0.000 1.205 187 P CA 1.154 63.941 63.100 -0.521 0.000 0.771 187 P CB 0.816 32.230 31.700 -0.477 0.000 0.858 188 G N 2.013 110.753 108.800 -0.100 0.000 2.320 188 G HA2 -0.370 3.586 3.960 -0.007 0.000 0.242 188 G HA3 -0.370 3.586 3.960 -0.007 0.000 0.242 188 G C 1.312 176.174 174.900 -0.064 0.000 1.033 188 G CA 0.531 45.571 45.100 -0.101 0.000 0.620 188 G HN 0.569 nan 8.290 nan 0.000 0.517 189 Q N 0.670 120.478 119.800 0.014 0.000 2.112 189 Q HA 0.042 4.378 4.340 -0.007 0.000 0.206 189 Q C 0.928 176.930 176.000 0.003 0.000 0.987 189 Q CA 1.840 57.667 55.803 0.040 0.000 0.858 189 Q CB -0.108 28.733 28.738 0.171 0.000 0.905 189 Q HN 0.561 nan 8.270 nan 0.000 0.420 190 S N 0.742 116.448 115.700 0.010 0.000 2.532 190 S HA 0.283 4.749 4.470 -0.007 0.000 0.301 190 S C -0.798 173.713 174.600 -0.149 0.000 1.083 190 S CA -0.906 57.285 58.200 -0.014 0.000 1.025 190 S CB 1.532 64.791 63.200 0.097 0.000 1.056 190 S HN 0.341 nan 8.310 nan 0.000 0.494 191 N N 2.005 120.648 118.700 -0.096 0.000 2.420 191 N HA 0.135 4.871 4.740 -0.007 0.000 0.249 191 N C 0.342 175.851 175.510 -0.002 0.000 1.033 191 N CA -0.302 52.669 53.050 -0.132 0.000 0.944 191 N CB 0.102 38.557 38.487 -0.053 0.000 1.113 191 N HN 0.376 nan 8.380 nan 0.000 0.502 192 F N 2.241 122.215 119.950 0.040 0.000 2.063 192 F HA -0.201 4.322 4.527 -0.007 0.000 0.298 192 F C 2.452 178.286 175.800 0.056 0.000 1.109 192 F CA 1.321 59.334 58.000 0.023 0.000 1.212 192 F CB -1.237 37.759 39.000 -0.007 0.000 0.973 192 F HN 0.428 nan 8.300 nan 0.000 0.480 193 T N -0.188 114.523 114.554 0.263 0.000 2.737 193 T HA -0.139 4.206 4.350 -0.007 0.000 0.265 193 T C 2.120 176.925 174.700 0.175 0.000 1.038 193 T CA 1.308 63.536 62.100 0.213 0.000 1.144 193 T CB -0.238 68.718 68.868 0.147 0.000 0.866 193 T HN 0.168 nan 8.240 nan 0.000 0.434 194 R N 0.831 121.400 120.500 0.114 0.000 2.096 194 R HA 0.057 4.393 4.340 -0.007 0.000 0.235 194 R C 2.783 179.146 176.300 0.105 0.000 1.127 194 R CA 1.134 57.282 56.100 0.079 0.000 0.968 194 R CB -0.410 29.914 30.300 0.041 0.000 0.861 194 R HN 0.356 nan 8.270 nan 0.000 0.440 195 A N 0.760 123.663 122.820 0.138 0.000 1.902 195 A HA -0.191 4.124 4.320 -0.007 0.000 0.217 195 A C 1.887 179.610 177.584 0.232 0.000 1.181 195 A CA 1.055 53.185 52.037 0.155 0.000 0.623 195 A CB -0.551 18.541 19.000 0.152 0.000 0.818 195 A HN 0.323 nan 8.150 nan 0.000 0.443 196 F N 1.168 121.151 119.950 0.057 0.000 2.146 196 F HA -0.068 4.455 4.527 -0.007 0.000 0.298 196 F C 2.118 177.978 175.800 0.100 0.000 1.096 196 F CA 1.646 59.672 58.000 0.043 0.000 1.275 196 F CB -0.589 38.407 39.000 -0.006 0.000 1.008 196 F HN 0.403 nan 8.300 nan 0.000 0.480 197 E N -0.113 120.093 120.200 0.009 0.000 2.085 197 E HA -0.229 4.117 4.350 -0.007 0.000 0.194 197 E C 2.339 178.907 176.600 -0.053 0.000 0.994 197 E CA 1.282 57.617 56.400 -0.108 0.000 0.801 197 E CB -0.236 29.440 29.700 -0.041 0.000 0.743 197 E HN 0.418 nan 8.360 nan 0.000 0.453 198 R N 0.009 120.529 120.500 0.032 0.000 2.073 198 R HA -0.184 4.152 4.340 -0.007 0.000 0.234 198 R C 2.393 178.725 176.300 0.052 0.000 1.134 198 R CA 1.569 57.693 56.100 0.040 0.000 0.952 198 R CB -0.517 29.827 30.300 0.073 0.000 0.850 198 R HN 0.285 nan 8.270 nan 0.000 0.433 199 Y N 1.702 121.992 120.300 -0.017 0.000 2.128 199 Y HA -0.198 4.347 4.550 -0.007 0.000 0.284 199 Y C 1.977 177.829 175.900 -0.080 0.000 1.154 199 Y CA 1.485 59.581 58.100 -0.008 0.000 1.149 199 Y CB -0.319 38.199 38.460 0.097 0.000 0.976 199 Y HN -0.049 nan 8.280 nan 0.000 0.505 200 L N -0.772 120.436 121.223 -0.024 0.000 2.083 200 L HA -0.231 4.105 4.340 -0.007 0.000 0.209 200 L C 2.834 179.589 176.870 -0.192 0.000 1.083 200 L CA 1.640 56.370 54.840 -0.184 0.000 0.752 200 L CB -0.781 41.071 42.059 -0.345 0.000 0.899 200 L HN 0.276 nan 8.230 nan 0.000 0.433 201 S N -0.419 115.193 115.700 -0.148 0.000 2.368 201 S HA -0.124 4.342 4.470 -0.007 0.000 0.224 201 S C 2.129 176.652 174.600 -0.128 0.000 1.029 201 S CA 1.111 59.239 58.200 -0.120 0.000 0.988 201 S CB -0.027 63.124 63.200 -0.083 0.000 0.838 201 S HN 0.424 nan 8.310 nan 0.000 0.462 202 A N 1.898 124.627 122.820 -0.151 0.000 1.898 202 A HA 0.015 4.331 4.320 -0.007 0.000 0.216 202 A C 2.273 179.737 177.584 -0.200 0.000 1.181 202 A CA 1.551 53.492 52.037 -0.159 0.000 0.620 202 A CB -0.588 18.314 19.000 -0.164 0.000 0.819 202 A HN 0.540 nan 8.150 nan 0.000 0.442 203 M N -0.396 119.015 119.600 -0.315 0.000 2.229 203 M HA -0.089 4.386 4.480 -0.007 0.000 0.264 203 M C 2.487 178.719 176.300 -0.114 0.000 1.063 203 M CA 1.418 56.556 55.300 -0.270 0.000 1.114 203 M CB -1.417 30.942 32.600 -0.401 0.000 1.387 203 M HN 0.502 nan 8.290 nan 0.000 0.420 204 A N 0.122 122.866 122.820 -0.126 0.000 1.940 204 A HA -0.184 4.132 4.320 -0.007 0.000 0.219 204 A C 2.094 179.667 177.584 -0.019 0.000 1.176 204 A CA 1.680 53.665 52.037 -0.086 0.000 0.631 204 A CB -0.637 18.291 19.000 -0.121 0.000 0.814 204 A HN 0.561 nan 8.150 nan 0.000 0.446 205 E N -0.473 119.697 120.200 -0.049 0.000 2.072 205 E HA -0.123 4.223 4.350 -0.007 0.000 0.191 205 E C 1.908 178.489 176.600 -0.031 0.000 0.985 205 E CA 1.129 57.506 56.400 -0.038 0.000 0.801 205 E CB -0.257 29.409 29.700 -0.056 0.000 0.750 205 E HN 0.712 nan 8.360 nan 0.000 0.452 206 I N 0.354 120.898 120.570 -0.043 0.000 2.286 206 I HA -0.280 3.886 4.170 -0.007 0.000 0.248 206 I C 2.365 178.463 176.117 -0.031 0.000 1.115 206 I CA 0.973 62.238 61.300 -0.058 0.000 1.392 206 I CB -0.263 37.694 38.000 -0.073 0.000 1.065 206 I HN 0.134 nan 8.210 nan 0.000 0.418 207 Y N 2.124 122.363 120.300 -0.102 0.000 2.207 207 Y HA -0.260 4.286 4.550 -0.007 0.000 0.287 207 Y C 2.359 178.208 175.900 -0.086 0.000 1.156 207 Y CA 1.656 59.706 58.100 -0.083 0.000 1.182 207 Y CB -0.149 38.268 38.460 -0.072 0.000 0.979 207 Y HN 0.013 nan 8.280 nan 0.000 0.521 208 K N -0.947 119.510 120.400 0.095 0.000 2.280 208 K HA -0.068 4.248 4.320 -0.007 0.000 0.202 208 K C 1.907 178.453 176.600 -0.090 0.000 1.047 208 K CA 0.920 57.219 56.287 0.020 0.000 0.942 208 K CB -0.343 32.164 32.500 0.011 0.000 0.739 208 K HN 0.422 nan 8.250 nan 0.000 0.457 209 G N 0.403 109.119 108.800 -0.139 0.000 3.042 209 G HA2 0.029 3.985 3.960 -0.007 0.000 0.212 209 G HA3 0.029 3.985 3.960 -0.007 0.000 0.212 209 G C -0.010 174.705 174.900 -0.309 0.000 1.166 209 G CA -0.301 44.678 45.100 -0.202 0.000 0.767 209 G HN -0.019 nan 8.290 nan 0.000 0.546 210 L N 1.737 122.766 121.223 -0.323 0.000 2.361 210 L HA 0.391 4.726 4.340 -0.007 0.000 0.278 210 L C -1.842 174.824 176.870 -0.341 0.000 1.113 210 L CA -2.278 52.331 54.840 -0.385 0.000 0.849 210 L CB 1.207 43.016 42.059 -0.416 0.000 1.155 210 L HN -0.088 nan 8.230 nan 0.000 0.452 211 P HA 0.070 nan 4.420 nan 0.000 0.271 211 P C 0.185 177.434 177.300 -0.085 0.000 1.244 211 P CA -0.284 62.657 63.100 -0.266 0.000 0.793 211 P CB 0.603 32.090 31.700 -0.355 0.000 0.984 212 D N 0.130 120.509 120.400 -0.036 0.000 2.149 212 D HA -0.154 4.482 4.640 -0.007 0.000 0.198 212 D C 0.824 177.147 176.300 0.038 0.000 0.990 212 D CA 1.523 55.520 54.000 -0.005 0.000 0.839 212 D CB -0.440 40.360 40.800 0.000 0.000 0.948 212 D HN 0.522 nan 8.370 nan 0.000 0.460 213 D N -1.572 118.889 120.400 0.101 0.000 2.427 213 D HA -0.014 4.622 4.640 -0.007 0.000 0.224 213 D C -0.128 176.247 176.300 0.125 0.000 1.157 213 D CA -0.482 53.574 54.000 0.093 0.000 0.828 213 D CB -0.668 40.173 40.800 0.069 0.000 0.974 213 D HN 0.096 nan 8.370 nan 0.000 0.498 214 W N 0.995 122.214 121.300 -0.136 0.000 2.497 214 W HA 0.490 5.146 4.660 -0.007 0.000 0.359 214 W C 0.468 176.846 176.519 -0.234 0.000 1.131 214 W CA -0.627 56.610 57.345 -0.180 0.000 1.280 214 W CB 1.263 30.603 29.460 -0.199 0.000 1.319 214 W HN -0.412 nan 8.180 nan 0.000 0.626 215 K N 1.894 122.194 120.400 -0.166 0.000 2.385 215 K HA 0.602 4.918 4.320 -0.007 0.000 0.248 215 K C -1.734 174.567 176.600 -0.498 0.000 0.955 215 K CA -1.286 54.787 56.287 -0.356 0.000 0.816 215 K CB 2.113 34.282 32.500 -0.553 0.000 1.250 215 K HN 0.373 nan 8.250 nan 0.000 0.434 216 L N 2.542 123.530 121.223 -0.392 0.000 2.343 216 L HA 0.506 4.841 4.340 -0.007 0.000 0.278 216 L C -1.647 175.145 176.870 -0.129 0.000 0.996 216 L CA -0.341 54.353 54.840 -0.243 0.000 0.831 216 L CB 0.502 42.535 42.059 -0.044 0.000 1.232 216 L HN 0.314 nan 8.230 nan 0.000 0.413 217 F N 2.767 122.751 119.950 0.057 0.000 2.427 217 F HA 0.622 5.145 4.527 -0.007 0.000 0.346 217 F C 0.540 176.382 175.800 0.069 0.000 1.120 217 F CA -0.917 57.108 58.000 0.040 0.000 1.033 217 F CB 1.721 40.711 39.000 -0.017 0.000 1.126 217 F HN 0.529 nan 8.300 nan 0.000 0.462 218 S N 1.422 117.301 115.700 0.298 0.000 2.475 218 S HA 0.522 4.988 4.470 -0.007 0.000 0.298 218 S C -0.662 174.059 174.600 0.202 0.000 1.119 218 S CA -0.905 57.452 58.200 0.261 0.000 1.085 218 S CB 1.931 65.313 63.200 0.303 0.000 1.028 218 S HN 0.691 nan 8.310 nan 0.000 0.489 219 E N 3.020 123.339 120.200 0.198 0.000 2.129 219 E HA 0.192 4.538 4.350 -0.007 0.000 0.268 219 E C -0.152 176.575 176.600 0.211 0.000 0.900 219 E CA -0.761 55.707 56.400 0.113 0.000 0.755 219 E CB 0.538 30.291 29.700 0.088 0.000 1.117 219 E HN 0.912 nan 8.360 nan 0.000 0.410 220 H N 3.264 122.430 119.070 0.161 0.000 2.547 220 H HA 0.485 5.037 4.556 -0.007 0.000 0.362 220 H C -0.788 174.638 175.328 0.163 0.000 1.181 220 H CA -0.654 55.465 56.048 0.118 0.000 1.376 220 H CB 1.299 31.096 29.762 0.058 0.000 1.488 220 H HN 0.376 nan 8.280 nan 0.000 0.583 221 K N 2.485 122.992 120.400 0.179 0.000 2.571 221 K HA 0.087 4.403 4.320 -0.007 0.000 0.252 221 K C 0.661 177.239 176.600 -0.037 0.000 0.956 221 K CA -0.577 55.682 56.287 -0.046 0.000 0.822 221 K CB 2.596 34.978 32.500 -0.196 0.000 1.286 221 K HN 0.718 nan 8.250 nan 0.000 0.439 222 M N 3.379 122.955 119.600 -0.040 0.000 2.108 222 M HA -0.123 4.353 4.480 -0.007 0.000 0.261 222 M C -0.385 175.998 176.300 0.138 0.000 1.066 222 M CA 1.743 57.084 55.300 0.068 0.000 1.107 222 M CB 0.115 32.835 32.600 0.199 0.000 1.356 222 M HN 0.613 nan 8.290 nan 0.000 0.406 223 Y N -2.553 117.718 120.300 -0.048 0.000 2.750 223 Y HA 0.499 5.045 4.550 -0.007 0.000 0.335 223 Y C -1.129 174.739 175.900 -0.053 0.000 1.252 223 Y CA -1.648 56.426 58.100 -0.043 0.000 1.064 223 Y CB 0.297 38.792 38.460 0.058 0.000 1.321 223 Y HN 0.311 nan 8.280 nan 0.000 0.451 224 E N 1.669 121.814 120.200 -0.092 0.000 7.504 224 E HA -0.114 4.232 4.350 -0.007 0.000 0.337 224 E C -2.363 174.166 176.600 -0.118 0.000 0.701 224 E CA 0.462 56.736 56.400 -0.209 0.000 1.302 224 E CB 0.181 29.862 29.700 -0.032 0.000 0.927 224 E HN 0.661 nan 8.360 nan 0.000 0.263 225 P HA -0.036 nan 4.420 nan 0.000 0.226 225 P C 0.274 177.073 177.300 -0.835 0.000 1.153 225 P CA 1.227 64.086 63.100 -0.402 0.000 0.777 225 P CB 0.184 31.798 31.700 -0.144 0.000 0.794 226 A N -0.253 122.242 122.820 -0.543 0.000 2.366 226 A HA 0.396 4.711 4.320 -0.007 0.000 0.272 226 A C -0.046 177.256 177.584 -0.471 0.000 1.135 226 A CA -0.341 51.436 52.037 -0.432 0.000 0.804 226 A CB -0.293 18.604 19.000 -0.170 0.000 1.064 226 A HN -0.037 nan 8.150 nan 0.000 0.499 227 F N 1.103 121.092 119.950 0.064 0.000 2.639 227 F HA 0.205 4.727 4.527 -0.007 0.000 0.302 227 F C 0.890 176.721 175.800 0.051 0.000 1.097 227 F CA 0.044 58.073 58.000 0.048 0.000 1.294 227 F CB -0.111 38.888 39.000 -0.001 0.000 1.027 227 F HN 0.803 nan 8.300 nan 0.000 0.550 228 Y N -0.141 120.196 120.300 0.061 0.000 2.846 228 Y HA 0.360 4.906 4.550 -0.007 0.000 0.258 228 Y C 0.509 176.444 175.900 0.058 0.000 1.077 228 Y CA 0.314 58.442 58.100 0.047 0.000 1.270 228 Y CB 0.257 38.737 38.460 0.033 0.000 1.476 228 Y HN -0.144 nan 8.280 nan 0.000 0.460 229 S N -0.156 115.402 115.700 -0.236 0.000 2.564 229 S HA 0.750 5.216 4.470 -0.007 0.000 0.274 229 S C -1.071 173.450 174.600 -0.133 0.000 1.124 229 S CA -0.417 57.595 58.200 -0.314 0.000 0.869 229 S CB 2.160 65.198 63.200 -0.271 0.000 1.105 229 S HN 0.104 nan 8.310 nan 0.000 0.472 230 T N 2.183 116.630 114.554 -0.178 0.000 2.886 230 T HA 0.431 4.777 4.350 -0.007 0.000 0.292 230 T C 1.214 175.794 174.700 -0.200 0.000 1.012 230 T CA -0.624 61.388 62.100 -0.147 0.000 0.982 230 T CB 1.642 70.437 68.868 -0.122 0.000 1.018 230 T HN 0.519 nan 8.240 nan 0.000 0.451 231 V N 2.677 122.482 119.914 -0.183 0.000 2.233 231 V HA -0.076 4.039 4.120 -0.007 0.000 0.247 231 V C 1.266 177.120 176.094 -0.399 0.000 1.050 231 V CA 1.454 63.605 62.300 -0.248 0.000 1.010 231 V CB -0.206 31.505 31.823 -0.187 0.000 0.637 231 V HN 0.713 nan 8.190 nan 0.000 0.444 232 V N 3.164 122.865 119.914 -0.356 0.000 2.174 232 V HA 0.123 4.239 4.120 -0.007 0.000 0.259 232 V C 1.284 177.289 176.094 -0.147 0.000 1.261 232 V CA 0.003 62.120 62.300 -0.305 0.000 1.137 232 V CB 0.545 32.228 31.823 -0.233 0.000 1.290 232 V HN 0.632 nan 8.190 nan 0.000 0.486 233 Q N 2.176 121.854 119.800 -0.203 0.000 2.212 233 Q HA -0.004 4.332 4.340 -0.007 0.000 0.199 233 Q C 0.168 176.138 176.000 -0.049 0.000 0.950 233 Q CA 1.460 57.189 55.803 -0.125 0.000 0.863 233 Q CB 0.481 29.099 28.738 -0.201 0.000 0.944 233 Q HN 0.775 nan 8.270 nan 0.000 0.465 234 D N -2.001 118.316 120.400 -0.139 0.000 2.759 234 D HA 0.025 4.661 4.640 -0.007 0.000 0.321 234 D C 0.836 176.823 176.300 -0.521 0.000 1.267 234 D CA -0.479 53.378 54.000 -0.239 0.000 0.933 234 D CB -0.920 39.794 40.800 -0.145 0.000 1.431 234 D HN 0.137 nan 8.370 nan 0.000 0.504 235 W N 0.622 121.417 121.300 -0.841 0.000 2.421 235 W HA 0.089 4.746 4.660 -0.007 0.000 0.270 235 W C 0.982 177.378 176.519 -0.204 0.000 1.233 235 W CA 1.158 58.158 57.345 -0.576 0.000 1.226 235 W CB -1.205 28.055 29.460 -0.333 0.000 1.121 235 W HN 0.444 nan 8.180 nan 0.000 0.579 236 G N 1.487 109.712 108.800 -0.959 0.000 2.404 236 G HA2 -0.234 3.722 3.960 -0.007 0.000 0.215 236 G HA3 -0.234 3.722 3.960 -0.007 0.000 0.215 236 G C 1.497 176.149 174.900 -0.414 0.000 1.174 236 G CA 1.922 46.475 45.100 -0.912 0.000 0.780 236 G HN 0.288 nan 8.290 nan 0.000 0.537 237 T N 0.967 115.293 114.554 -0.380 0.000 2.821 237 T HA -0.113 4.233 4.350 -0.007 0.000 0.267 237 T C 2.332 176.950 174.700 -0.137 0.000 1.046 237 T CA 1.184 63.074 62.100 -0.350 0.000 1.139 237 T CB -0.237 68.305 68.868 -0.544 0.000 0.871 237 T HN 0.211 nan 8.240 nan 0.000 0.454 238 N N 0.546 119.203 118.700 -0.072 0.000 2.120 238 N HA -0.102 4.633 4.740 -0.007 0.000 0.188 238 N C 1.571 177.164 175.510 0.138 0.000 1.024 238 N CA 1.091 54.203 53.050 0.103 0.000 0.852 238 N CB -0.450 38.176 38.487 0.233 0.000 1.003 238 N HN 0.474 nan 8.380 nan 0.000 0.424 239 Y N 1.255 121.565 120.300 0.016 0.000 2.181 239 Y HA -0.076 4.469 4.550 -0.007 0.000 0.288 239 Y C 2.124 178.043 175.900 0.031 0.000 1.146 239 Y CA 1.417 59.539 58.100 0.037 0.000 1.164 239 Y CB -0.490 37.938 38.460 -0.054 0.000 0.982 239 Y HN 0.045 nan 8.280 nan 0.000 0.515 240 L N -0.436 120.735 121.223 -0.086 0.000 2.079 240 L HA -0.260 4.076 4.340 -0.007 0.000 0.210 240 L C 2.420 179.275 176.870 -0.024 0.000 1.081 240 L CA 1.531 56.329 54.840 -0.071 0.000 0.752 240 L CB -0.606 41.529 42.059 0.126 0.000 0.896 240 L HN 0.291 nan 8.230 nan 0.000 0.433 241 I N -0.201 120.437 120.570 0.114 0.000 2.113 241 I HA -0.289 3.876 4.170 -0.007 0.000 0.238 241 I C 2.843 178.973 176.117 0.023 0.000 1.070 241 I CA 1.293 62.688 61.300 0.158 0.000 1.332 241 I CB -0.502 37.684 38.000 0.310 0.000 1.044 241 I HN 0.188 nan 8.210 nan 0.000 0.402 242 A N 0.017 122.837 122.820 0.001 0.000 1.883 242 A HA -0.317 3.999 4.320 -0.007 0.000 0.217 242 A C 2.232 179.747 177.584 -0.116 0.000 1.186 242 A CA 2.149 54.181 52.037 -0.008 0.000 0.624 242 A CB -0.723 18.306 19.000 0.047 0.000 0.822 242 A HN 0.434 nan 8.150 nan 0.000 0.444 243 Q N -0.495 119.115 119.800 -0.317 0.000 2.124 243 Q HA -0.099 4.237 4.340 -0.007 0.000 0.202 243 Q C 2.031 177.920 176.000 -0.185 0.000 0.977 243 Q CA 2.418 58.035 55.803 -0.310 0.000 0.850 243 Q CB -0.834 27.558 28.738 -0.577 0.000 0.901 243 Q HN 0.603 nan 8.270 nan 0.000 0.429 244 T N 0.504 114.953 114.554 -0.175 0.000 2.737 244 T HA -0.035 4.311 4.350 -0.007 0.000 0.265 244 T C 1.698 176.274 174.700 -0.207 0.000 1.038 244 T CA 1.226 63.231 62.100 -0.158 0.000 1.144 244 T CB -0.185 68.595 68.868 -0.146 0.000 0.866 244 T HN 0.210 nan 8.240 nan 0.000 0.434 245 L N 0.135 121.224 121.223 -0.223 0.000 2.027 245 L HA 0.214 4.550 4.340 -0.007 0.000 0.206 245 L C 1.533 177.982 176.870 -0.702 0.000 1.074 245 L CA 0.914 55.498 54.840 -0.426 0.000 0.745 245 L CB -0.639 41.270 42.059 -0.249 0.000 0.898 245 L HN 0.521 nan 8.230 nan 0.000 0.433 246 G N -2.533 106.076 108.800 -0.319 0.000 2.369 246 G HA2 -0.010 3.946 3.960 -0.007 0.000 0.295 246 G HA3 -0.010 3.946 3.960 -0.007 0.000 0.295 246 G C -2.614 172.366 174.900 0.133 0.000 1.298 246 G CA -0.517 44.492 45.100 -0.152 0.000 0.940 246 G HN -0.251 nan 8.290 nan 0.000 0.536 247 P HA -0.028 nan 4.420 nan 0.000 0.216 247 P C 1.537 178.959 177.300 0.204 0.000 1.150 247 P CA 1.571 64.779 63.100 0.180 0.000 0.843 247 P CB 0.055 31.844 31.700 0.147 0.000 0.787 248 K N -1.061 119.499 120.400 0.267 0.000 2.432 248 K HA 0.189 4.504 4.320 -0.007 0.000 0.196 248 K C 0.803 177.494 176.600 0.152 0.000 1.038 248 K CA 0.073 56.427 56.287 0.112 0.000 0.986 248 K CB -0.000 32.402 32.500 -0.162 0.000 0.782 248 K HN 0.075 nan 8.250 nan 0.000 0.485 249 A N 1.818 124.831 122.820 0.321 0.000 2.274 249 A HA 0.313 4.629 4.320 -0.007 0.000 0.309 249 A C -0.480 177.244 177.584 0.234 0.000 1.226 249 A CA -0.409 51.788 52.037 0.267 0.000 0.853 249 A CB 0.540 19.713 19.000 0.288 0.000 1.146 249 A HN 0.111 nan 8.150 nan 0.000 0.518 250 Q N 0.356 120.334 119.800 0.298 0.000 2.605 250 Q HA 0.490 4.826 4.340 -0.007 0.000 0.296 250 Q C -1.409 174.766 176.000 0.291 0.000 1.056 250 Q CA -0.825 55.161 55.803 0.306 0.000 0.778 250 Q CB 2.204 31.154 28.738 0.353 0.000 1.497 250 Q HN 0.760 nan 8.270 nan 0.000 0.443 251 C N 1.392 120.797 119.300 0.174 0.000 2.341 251 C HA 0.624 5.080 4.460 -0.007 0.000 0.338 251 C C -0.256 174.674 174.990 -0.100 0.000 1.257 251 C CA -0.665 58.426 59.018 0.122 0.000 1.883 251 C CB -0.172 27.691 27.740 0.206 0.000 2.334 251 C HN 0.638 nan 8.230 nan 0.000 0.524 252 L N 3.509 124.649 121.223 -0.139 0.000 2.307 252 L HA 0.695 5.031 4.340 -0.007 0.000 0.284 252 L C -0.746 175.902 176.870 -0.370 0.000 1.023 252 L CA -0.100 54.506 54.840 -0.390 0.000 0.810 252 L CB 1.042 42.852 42.059 -0.415 0.000 1.231 252 L HN 0.538 nan 8.230 nan 0.000 0.423 253 V N 4.361 123.997 119.914 -0.463 0.000 2.347 253 V HA 0.295 4.411 4.120 -0.007 0.000 0.280 253 V C -0.423 175.501 176.094 -0.284 0.000 1.021 253 V CA -0.582 61.529 62.300 -0.314 0.000 0.847 253 V CB 1.279 32.971 31.823 -0.218 0.000 0.990 253 V HN 0.664 nan 8.190 nan 0.000 0.444 254 D N 4.396 124.568 120.400 -0.381 0.000 2.329 254 D HA 0.299 4.935 4.640 -0.007 0.000 0.232 254 D C 1.138 177.323 176.300 -0.192 0.000 1.088 254 D CA -0.382 53.368 54.000 -0.417 0.000 0.835 254 D CB 1.778 41.939 40.800 -1.065 0.000 1.078 254 D HN 0.384 nan 8.370 nan 0.000 0.495 255 L N 2.933 124.153 121.223 -0.004 0.000 2.089 255 L HA -0.147 4.189 4.340 -0.007 0.000 0.213 255 L C 2.083 179.078 176.870 0.209 0.000 1.079 255 L CA 1.614 56.542 54.840 0.147 0.000 0.758 255 L CB -0.348 41.790 42.059 0.131 0.000 0.891 255 L HN 0.478 nan 8.230 nan 0.000 0.433 256 G N -2.435 106.418 108.800 0.087 0.000 3.181 256 G HA2 -0.033 3.923 3.960 -0.007 0.000 0.219 256 G HA3 -0.033 3.923 3.960 -0.007 0.000 0.219 256 G C 0.759 175.781 174.900 0.204 0.000 1.182 256 G CA -0.272 44.920 45.100 0.154 0.000 0.791 256 G HN 0.534 nan 8.290 nan 0.000 0.537 257 H N -0.002 118.978 119.070 -0.151 0.000 2.524 257 H HA 0.192 4.744 4.556 -0.007 0.000 0.299 257 H C -0.052 175.016 175.328 -0.434 0.000 1.074 257 H CA -0.478 55.367 56.048 -0.338 0.000 1.115 257 H CB 0.343 29.842 29.762 -0.438 0.000 1.522 257 H HN 0.342 nan 8.280 nan 0.000 0.543 258 H N -0.101 119.092 119.070 0.205 0.000 2.670 258 H HA 0.436 4.987 4.556 -0.007 0.000 0.361 258 H C 0.042 175.476 175.328 0.176 0.000 1.169 258 H CA -0.872 55.294 56.048 0.196 0.000 1.198 258 H CB 1.606 31.469 29.762 0.169 0.000 1.700 258 H HN 0.239 nan 8.280 nan 0.000 0.542 259 A N 2.293 125.280 122.820 0.279 0.000 2.466 259 A HA 0.216 4.532 4.320 -0.007 0.000 0.238 259 A C -2.144 175.549 177.584 0.182 0.000 1.074 259 A CA -0.985 51.179 52.037 0.211 0.000 0.774 259 A CB -0.688 18.404 19.000 0.153 0.000 1.015 259 A HN 0.404 nan 8.150 nan 0.000 0.498 260 P HA 0.042 nan 4.420 nan 0.000 0.264 260 P C 0.010 177.363 177.300 0.088 0.000 1.183 260 P CA 0.640 63.810 63.100 0.116 0.000 0.763 260 P CB 0.199 31.959 31.700 0.100 0.000 0.807 261 N N -1.285 117.457 118.700 0.070 0.000 2.863 261 N HA -0.140 4.596 4.740 -0.007 0.000 0.245 261 N C -0.371 175.163 175.510 0.041 0.000 1.001 261 N CA 1.197 54.276 53.050 0.047 0.000 0.901 261 N CB -2.349 36.163 38.487 0.041 0.000 1.124 261 N HN 0.388 nan 8.380 nan 0.000 0.582 262 T N 1.633 116.223 114.554 0.060 0.000 2.946 262 T HA -0.032 4.314 4.350 -0.007 0.000 0.311 262 T C 0.811 175.495 174.700 -0.025 0.000 1.063 262 T CA -0.052 62.072 62.100 0.040 0.000 1.139 262 T CB 0.573 69.492 68.868 0.085 0.000 0.994 262 T HN 0.150 nan 8.240 nan 0.000 0.547 263 N N 2.974 121.643 118.700 -0.051 0.000 2.555 263 N HA 0.123 4.859 4.740 -0.007 0.000 0.244 263 N C 1.013 176.421 175.510 -0.170 0.000 1.114 263 N CA -0.180 52.815 53.050 -0.091 0.000 0.963 263 N CB 0.018 38.459 38.487 -0.076 0.000 1.276 263 N HN 0.553 nan 8.380 nan 0.000 0.510 264 I N 1.829 122.275 120.570 -0.207 0.000 2.315 264 I HA -0.224 3.941 4.170 -0.007 0.000 0.248 264 I C 2.190 178.166 176.117 -0.234 0.000 1.117 264 I CA 0.744 61.854 61.300 -0.317 0.000 1.404 264 I CB -0.000 37.808 38.000 -0.319 0.000 1.071 264 I HN 0.531 nan 8.210 nan 0.000 0.419 265 E N 1.472 121.567 120.200 -0.175 0.000 2.204 265 E HA -0.290 4.056 4.350 -0.007 0.000 0.195 265 E C 2.084 178.581 176.600 -0.171 0.000 0.990 265 E CA 1.292 57.600 56.400 -0.153 0.000 0.821 265 E CB -0.589 29.015 29.700 -0.160 0.000 0.750 265 E HN 0.578 nan 8.360 nan 0.000 0.477 266 M N 0.760 120.241 119.600 -0.199 0.000 2.200 266 M HA -0.019 4.457 4.480 -0.007 0.000 0.265 266 M C 2.206 178.291 176.300 -0.359 0.000 1.066 266 M CA 1.105 56.274 55.300 -0.219 0.000 1.127 266 M CB -0.010 32.484 32.600 -0.178 0.000 1.379 266 M HN 0.003 nan 8.290 nan 0.000 0.420 267 I N -0.294 119.986 120.570 -0.484 0.000 2.226 267 I HA -0.261 3.905 4.170 -0.007 0.000 0.245 267 I C 2.188 177.994 176.117 -0.519 0.000 1.100 267 I CA 0.951 61.755 61.300 -0.826 0.000 1.374 267 I CB -0.404 37.126 38.000 -0.783 0.000 1.057 267 I HN 0.149 nan 8.210 nan 0.000 0.413 268 V N 1.050 120.806 119.914 -0.263 0.000 2.295 268 V HA -0.311 3.805 4.120 -0.007 0.000 0.246 268 V C 2.725 178.763 176.094 -0.094 0.000 1.049 268 V CA 2.056 64.300 62.300 -0.092 0.000 1.024 268 V CB -1.007 30.873 31.823 0.095 0.000 0.648 268 V HN 0.502 nan 8.190 nan 0.000 0.447 269 A N -0.199 122.541 122.820 -0.134 0.000 1.902 269 A HA -0.198 4.118 4.320 -0.007 0.000 0.217 269 A C 2.369 179.889 177.584 -0.107 0.000 1.181 269 A CA 1.507 53.475 52.037 -0.116 0.000 0.623 269 A CB -0.460 18.469 19.000 -0.119 0.000 0.818 269 A HN 0.400 nan 8.150 nan 0.000 0.443 270 R N -0.361 120.026 120.500 -0.188 0.000 2.073 270 R HA -0.073 4.263 4.340 -0.007 0.000 0.234 270 R C 2.134 178.466 176.300 0.053 0.000 1.134 270 R CA 1.407 57.441 56.100 -0.111 0.000 0.952 270 R CB -1.103 28.924 30.300 -0.455 0.000 0.850 270 R HN 0.595 nan 8.270 nan 0.000 0.433 271 L N 0.365 121.559 121.223 -0.048 0.000 2.046 271 L HA -0.158 4.178 4.340 -0.007 0.000 0.208 271 L C 2.503 179.471 176.870 0.164 0.000 1.077 271 L CA 1.147 56.065 54.840 0.130 0.000 0.747 271 L CB -0.422 41.680 42.059 0.072 0.000 0.896 271 L HN 0.123 nan 8.230 nan 0.000 0.432 272 I N -0.630 119.983 120.570 0.073 0.000 2.226 272 I HA -0.327 3.838 4.170 -0.007 0.000 0.245 272 I C 2.705 178.813 176.117 -0.016 0.000 1.100 272 I CA 1.265 62.581 61.300 0.027 0.000 1.374 272 I CB -0.298 37.615 38.000 -0.143 0.000 1.057 272 I HN 0.395 nan 8.210 nan 0.000 0.413 273 Q N 0.715 120.502 119.800 -0.021 0.000 2.135 273 Q HA -0.191 4.145 4.340 -0.007 0.000 0.204 273 Q C 1.382 177.218 176.000 -0.274 0.000 0.981 273 Q CA 1.731 57.443 55.803 -0.151 0.000 0.856 273 Q CB 0.066 28.716 28.738 -0.147 0.000 0.902 273 Q HN 0.471 nan 8.270 nan 0.000 0.425 274 F N -0.853 119.122 119.950 0.042 0.000 2.639 274 F HA 0.312 4.834 4.527 -0.007 0.000 0.300 274 F C 1.145 177.052 175.800 0.179 0.000 1.109 274 F CA 0.298 58.366 58.000 0.112 0.000 1.335 274 F CB 0.837 39.898 39.000 0.102 0.000 1.014 274 F HN 0.146 nan 8.300 nan 0.000 0.537 275 G N 0.937 109.874 108.800 0.227 0.000 2.283 275 G HA2 -0.319 3.637 3.960 -0.007 0.000 0.280 275 G HA3 -0.319 3.637 3.960 -0.007 0.000 0.280 275 G C 0.946 176.003 174.900 0.263 0.000 1.029 275 G CA 0.221 45.454 45.100 0.222 0.000 0.840 275 G HN 0.237 nan 8.290 nan 0.000 0.505 276 K N -0.932 119.646 120.400 0.296 0.000 2.506 276 K HA 0.271 4.587 4.320 -0.007 0.000 0.204 276 K C 0.524 177.237 176.600 0.188 0.000 1.045 276 K CA -0.544 55.908 56.287 0.275 0.000 1.074 276 K CB 0.664 33.390 32.500 0.377 0.000 0.842 276 K HN 0.406 nan 8.250 nan 0.000 0.514 277 L N 1.160 122.469 121.223 0.143 0.000 2.334 277 L HA 0.292 4.628 4.340 -0.007 0.000 0.286 277 L C 1.130 177.930 176.870 -0.116 0.000 1.108 277 L CA 0.205 55.038 54.840 -0.012 0.000 0.875 277 L CB 0.699 42.789 42.059 0.052 0.000 1.246 277 L HN 0.215 nan 8.230 nan 0.000 0.439 278 G N 2.971 111.628 108.800 -0.238 0.000 2.396 278 G HA2 0.401 4.357 3.960 -0.007 0.000 0.214 278 G HA3 0.401 4.357 3.960 -0.007 0.000 0.214 278 G C 0.542 174.905 174.900 -0.894 0.000 1.166 278 G CA 0.672 45.496 45.100 -0.460 0.000 0.793 278 G HN 0.938 nan 8.290 nan 0.000 0.533 279 G N -1.950 106.290 108.800 -0.932 0.000 2.428 279 G HA2 0.485 4.441 3.960 -0.007 0.000 0.304 279 G HA3 0.485 4.441 3.960 -0.007 0.000 0.304 279 G C -1.949 172.420 174.900 -0.885 0.000 1.303 279 G CA -0.995 43.605 45.100 -0.833 0.000 0.825 279 G HN 0.045 nan 8.290 nan 0.000 0.484 280 F N -0.483 119.191 119.950 -0.460 0.000 2.577 280 F HA 0.592 5.115 4.527 -0.006 0.000 0.318 280 F C 0.078 175.651 175.800 -0.379 0.000 1.065 280 F CA -0.577 57.090 58.000 -0.556 0.000 0.929 280 F CB 2.638 41.031 39.000 -1.012 0.000 1.237 280 F HN 0.367 nan 8.300 nan 0.000 0.468 281 H N 2.193 121.083 119.070 -0.300 0.000 2.792 281 H HA 0.334 4.885 4.556 -0.007 0.000 0.298 281 H C -1.181 174.031 175.328 -0.193 0.000 1.042 281 H CA -0.752 55.190 56.048 -0.176 0.000 1.300 281 H CB 0.926 30.589 29.762 -0.164 0.000 1.431 281 H HN 0.334 nan 8.280 nan 0.000 0.496 282 F N 3.253 123.314 119.950 0.185 0.000 2.399 282 F HA 0.167 4.690 4.527 -0.007 0.000 0.342 282 F C 0.547 176.390 175.800 0.072 0.000 1.106 282 F CA -0.217 57.854 58.000 0.119 0.000 1.196 282 F CB 0.916 39.994 39.000 0.129 0.000 1.163 282 F HN 0.702 nan 8.300 nan 0.000 0.547 283 N N -0.539 118.327 118.700 0.276 0.000 3.501 283 N HA 0.299 5.035 4.740 -0.007 0.000 0.235 283 N C -2.237 173.363 175.510 0.150 0.000 1.442 283 N CA -0.993 52.156 53.050 0.165 0.000 0.872 283 N CB 0.953 39.497 38.487 0.095 0.000 1.414 283 N HN 0.298 nan 8.380 nan 0.000 0.485 284 D N -1.433 119.036 120.400 0.115 0.000 2.450 284 D HA 0.821 5.456 4.640 -0.007 0.000 0.238 284 D C -1.154 175.199 176.300 0.089 0.000 1.020 284 D CA -0.071 53.991 54.000 0.103 0.000 1.010 284 D CB 2.028 42.885 40.800 0.094 0.000 1.342 284 D HN 0.802 nan 8.370 nan 0.000 0.530 285 S N -0.198 115.547 115.700 0.075 0.000 2.595 285 S HA 0.404 4.870 4.470 -0.007 0.000 0.270 285 S C -0.062 174.540 174.600 0.003 0.000 1.145 285 S CA -0.786 57.455 58.200 0.067 0.000 0.825 285 S CB 2.419 65.676 63.200 0.095 0.000 1.107 285 S HN 0.470 nan 8.310 nan 0.000 0.461 286 K N -0.894 119.466 120.400 -0.067 0.000 2.504 286 K HA 0.338 4.654 4.320 -0.007 0.000 0.203 286 K C 0.174 176.491 176.600 -0.473 0.000 1.350 286 K CA 0.007 56.096 56.287 -0.331 0.000 0.953 286 K CB 0.171 32.332 32.500 -0.565 0.000 1.243 286 K HN 0.675 nan 8.250 nan 0.000 0.534 287 Y N -0.656 119.704 120.300 0.100 0.000 2.569 287 Y HA 0.403 4.948 4.550 -0.008 0.000 0.278 287 Y C 1.452 177.444 175.900 0.153 0.000 1.130 287 Y CA 0.263 58.431 58.100 0.113 0.000 1.280 287 Y CB 0.281 38.803 38.460 0.104 0.000 1.379 287 Y HN 0.098 nan 8.280 nan 0.000 0.508 288 G N -0.966 108.030 108.800 0.327 0.000 3.291 288 G HA2 0.177 4.133 3.960 -0.007 0.000 0.173 288 G HA3 0.177 4.133 3.960 -0.007 0.000 0.173 288 G C -1.279 173.713 174.900 0.153 0.000 1.099 288 G CA -0.292 44.972 45.100 0.274 0.000 0.794 288 G HN -0.036 nan 8.290 nan 0.000 0.651 289 D N 0.671 121.102 120.400 0.052 0.000 2.713 289 D HA 0.218 4.854 4.640 -0.007 0.000 0.229 289 D C 0.544 176.885 176.300 0.067 0.000 1.136 289 D CA -0.339 53.683 54.000 0.038 0.000 1.010 289 D CB -0.027 40.719 40.800 -0.089 0.000 1.084 289 D HN 0.146 nan 8.370 nan 0.000 0.495 290 D N 0.995 121.461 120.400 0.109 0.000 2.263 290 D HA -0.139 4.496 4.640 -0.007 0.000 0.208 290 D C 0.325 176.670 176.300 0.076 0.000 0.971 290 D CA 0.500 54.570 54.000 0.116 0.000 0.867 290 D CB -0.013 40.880 40.800 0.154 0.000 0.929 290 D HN 0.423 nan 8.370 nan 0.000 0.492 291 D N -0.120 120.316 120.400 0.060 0.000 2.751 291 D HA -0.177 4.458 4.640 -0.007 0.000 0.233 291 D C -0.004 176.299 176.300 0.005 0.000 1.149 291 D CA 0.377 54.392 54.000 0.026 0.000 0.682 291 D CB -1.234 39.567 40.800 0.002 0.000 1.068 291 D HN 0.325 nan 8.370 nan 0.000 0.429 292 L N 0.087 121.339 121.223 0.049 0.000 2.468 292 L HA 0.217 4.553 4.340 -0.007 0.000 0.254 292 L C 0.947 177.866 176.870 0.082 0.000 1.171 292 L CA -0.689 54.189 54.840 0.063 0.000 0.809 292 L CB 0.422 42.532 42.059 0.086 0.000 1.155 292 L HN -0.190 nan 8.230 nan 0.000 0.473 293 D N 1.320 121.788 120.400 0.114 0.000 2.533 293 D HA 0.173 4.809 4.640 -0.007 0.000 0.236 293 D C 0.181 176.544 176.300 0.105 0.000 1.137 293 D CA 0.259 54.339 54.000 0.132 0.000 0.867 293 D CB 0.591 41.463 40.800 0.121 0.000 1.170 293 D HN 0.585 nan 8.370 nan 0.000 0.474 294 A N 2.278 125.164 122.820 0.110 0.000 2.566 294 A HA 0.415 4.731 4.320 -0.007 0.000 0.245 294 A C 1.671 179.302 177.584 0.078 0.000 1.056 294 A CA 0.479 52.579 52.037 0.106 0.000 0.757 294 A CB -0.405 18.653 19.000 0.097 0.000 0.979 294 A HN 1.004 nan 8.150 nan 0.000 0.508 295 G N 1.055 109.910 108.800 0.092 0.000 2.189 295 G HA2 -0.074 3.882 3.960 -0.007 0.000 0.267 295 G HA3 -0.074 3.882 3.960 -0.007 0.000 0.267 295 G C 1.108 176.056 174.900 0.079 0.000 0.975 295 G CA 1.122 46.275 45.100 0.089 0.000 0.644 295 G HN 2.068 nan 8.290 nan 0.000 0.537 296 A N -0.597 122.267 122.820 0.072 0.000 2.119 296 A HA 0.450 4.765 4.320 -0.007 0.000 0.217 296 A C 2.166 179.787 177.584 0.061 0.000 1.153 296 A CA 1.830 53.905 52.037 0.063 0.000 0.692 296 A CB -0.142 18.897 19.000 0.065 0.000 0.799 296 A HN 0.520 nan 8.150 nan 0.000 0.458 297 I N -1.499 119.109 120.570 0.063 0.000 3.443 297 I HA 0.149 4.315 4.170 -0.007 0.000 0.277 297 I C 0.242 176.392 176.117 0.054 0.000 1.169 297 I CA 0.730 62.060 61.300 0.049 0.000 1.419 297 I CB -0.685 37.335 38.000 0.033 0.000 1.331 297 I HN 0.220 nan 8.210 nan 0.000 0.458 298 E N 2.436 122.679 120.200 0.071 0.000 2.873 298 E HA 0.195 4.541 4.350 -0.007 0.000 0.232 298 E C -1.818 174.856 176.600 0.123 0.000 1.123 298 E CA -1.411 55.041 56.400 0.087 0.000 0.809 298 E CB 1.812 31.552 29.700 0.066 0.000 1.366 298 E HN 0.112 nan 8.360 nan 0.000 0.400 299 P HA -0.208 nan 4.420 nan 0.000 0.218 299 P C 1.185 178.650 177.300 0.276 0.000 1.149 299 P CA 0.965 64.205 63.100 0.233 0.000 0.817 299 P CB 0.257 32.119 31.700 0.270 0.000 0.785 300 Y N 1.873 122.149 120.300 -0.040 0.000 2.200 300 Y HA -0.110 4.437 4.550 -0.005 0.000 0.290 300 Y C 2.898 178.755 175.900 -0.072 0.000 1.137 300 Y CA 1.228 59.112 58.100 -0.359 0.000 1.163 300 Y CB -0.874 37.301 38.460 -0.475 0.000 0.988 300 Y HN -0.221 nan 8.280 nan 0.000 0.518 301 R N -0.288 120.207 120.500 -0.009 0.000 2.091 301 R HA -0.201 4.135 4.340 -0.007 0.000 0.238 301 R C 2.184 178.462 176.300 -0.036 0.000 1.136 301 R CA 1.761 57.819 56.100 -0.071 0.000 0.959 301 R CB -0.678 29.619 30.300 -0.003 0.000 0.856 301 R HN 0.417 nan 8.270 nan 0.000 0.437 302 L N 0.461 121.725 121.223 0.069 0.000 2.046 302 L HA -0.134 4.202 4.340 -0.007 0.000 0.208 302 L C 2.038 179.014 176.870 0.176 0.000 1.077 302 L CA 1.736 56.654 54.840 0.130 0.000 0.747 302 L CB -0.788 41.373 42.059 0.171 0.000 0.896 302 L HN 0.282 nan 8.230 nan 0.000 0.432 303 F N -0.452 119.513 119.950 0.024 0.000 2.134 303 F HA -0.197 4.327 4.527 -0.005 0.000 0.299 303 F C 1.983 177.734 175.800 -0.082 0.000 1.097 303 F CA 1.661 59.678 58.000 0.028 0.000 1.264 303 F CB -0.332 38.692 39.000 0.040 0.000 1.001 303 F HN 0.052 nan 8.300 nan 0.000 0.479 304 L N -0.593 120.404 121.223 -0.378 0.000 2.201 304 L HA -0.169 4.167 4.340 -0.007 0.000 0.212 304 L C 2.330 178.992 176.870 -0.346 0.000 1.105 304 L CA 0.606 55.148 54.840 -0.495 0.000 0.775 304 L CB -0.691 41.109 42.059 -0.432 0.000 0.913 304 L HN 0.083 nan 8.230 nan 0.000 0.440 305 V N -0.796 118.971 119.914 -0.246 0.000 2.323 305 V HA -0.240 3.876 4.120 -0.007 0.000 0.244 305 V C 2.169 178.075 176.094 -0.315 0.000 1.041 305 V CA 1.684 63.833 62.300 -0.252 0.000 1.025 305 V CB -0.465 31.198 31.823 -0.268 0.000 0.656 305 V HN 0.217 nan 8.190 nan 0.000 0.451 306 F N 0.953 120.763 119.950 -0.233 0.000 2.293 306 F HA -0.121 4.401 4.527 -0.007 0.000 0.300 306 F C 2.251 177.909 175.800 -0.236 0.000 1.086 306 F CA 1.650 59.537 58.000 -0.189 0.000 1.375 306 F CB -0.622 38.264 39.000 -0.189 0.000 1.045 306 F HN 0.250 nan 8.300 nan 0.000 0.516 307 N N 0.281 118.802 118.700 -0.298 0.000 2.166 307 N HA -0.179 4.557 4.740 -0.007 0.000 0.186 307 N C 1.729 177.141 175.510 -0.164 0.000 1.019 307 N CA 1.411 54.251 53.050 -0.350 0.000 0.856 307 N CB -0.085 38.060 38.487 -0.571 0.000 0.993 307 N HN 0.067 nan 8.380 nan 0.000 0.426 308 E N 0.235 120.350 120.200 -0.142 0.000 2.107 308 E HA -0.059 4.287 4.350 -0.007 0.000 0.191 308 E C 2.083 178.685 176.600 0.002 0.000 0.982 308 E CA 0.476 56.829 56.400 -0.079 0.000 0.809 308 E CB -0.247 29.408 29.700 -0.075 0.000 0.756 308 E HN 0.481 nan 8.360 nan 0.000 0.459 309 L N 0.277 121.548 121.223 0.080 0.000 2.056 309 L HA -0.134 4.202 4.340 -0.007 0.000 0.207 309 L C 2.457 179.493 176.870 0.278 0.000 1.078 309 L CA 0.778 55.789 54.840 0.285 0.000 0.749 309 L CB -0.452 41.792 42.059 0.309 0.000 0.901 309 L HN -0.019 nan 8.230 nan 0.000 0.433 310 V N -0.277 119.747 119.914 0.184 0.000 2.548 310 V HA -0.244 3.872 4.120 -0.007 0.000 0.249 310 V C 2.101 178.226 176.094 0.052 0.000 1.055 310 V CA 1.816 64.199 62.300 0.140 0.000 1.065 310 V CB -0.393 31.470 31.823 0.066 0.000 0.681 310 V HN 0.443 nan 8.190 nan 0.000 0.462 311 D N 0.683 121.082 120.400 -0.002 0.000 2.144 311 D HA -0.132 4.503 4.640 -0.007 0.000 0.199 311 D C 2.149 178.406 176.300 -0.072 0.000 0.984 311 D CA 1.417 55.392 54.000 -0.041 0.000 0.834 311 D CB -0.081 40.679 40.800 -0.065 0.000 0.955 311 D HN 0.345 nan 8.370 nan 0.000 0.465 312 A N 0.441 123.189 122.820 -0.119 0.000 1.908 312 A HA -0.248 4.068 4.320 -0.007 0.000 0.218 312 A C 2.183 179.669 177.584 -0.163 0.000 1.181 312 A CA 2.014 53.880 52.037 -0.285 0.000 0.627 312 A CB -0.844 17.719 19.000 -0.729 0.000 0.818 312 A HN 0.462 nan 8.150 nan 0.000 0.445 313 E N -0.305 119.891 120.200 -0.006 0.000 2.107 313 E HA -0.034 4.312 4.350 -0.007 0.000 0.191 313 E C 2.065 178.675 176.600 0.016 0.000 0.982 313 E CA 0.904 57.338 56.400 0.056 0.000 0.809 313 E CB -0.276 29.506 29.700 0.137 0.000 0.756 313 E HN 0.521 nan 8.360 nan 0.000 0.459 314 A N 1.083 123.904 122.820 0.002 0.000 1.933 314 A HA -0.144 4.172 4.320 -0.007 0.000 0.218 314 A C 2.084 179.653 177.584 -0.024 0.000 1.175 314 A CA 1.421 53.452 52.037 -0.009 0.000 0.628 314 A CB -0.372 18.619 19.000 -0.015 0.000 0.814 314 A HN 0.161 nan 8.150 nan 0.000 0.444 315 R N -1.260 119.212 120.500 -0.048 0.000 2.313 315 R HA 0.239 4.575 4.340 -0.007 0.000 0.199 315 R C 1.062 177.332 176.300 -0.051 0.000 0.958 315 R CA 0.541 56.607 56.100 -0.057 0.000 1.047 315 R CB -0.111 30.137 30.300 -0.085 0.000 0.955 315 R HN 0.659 nan 8.270 nan 0.000 0.481 316 G N 0.996 109.775 108.800 -0.035 0.000 2.246 316 G HA2 -0.244 3.711 3.960 -0.007 0.000 0.273 316 G HA3 -0.244 3.711 3.960 -0.007 0.000 0.273 316 G C 0.027 174.912 174.900 -0.025 0.000 1.055 316 G CA -0.010 45.081 45.100 -0.016 0.000 0.851 316 G HN 0.143 nan 8.290 nan 0.000 0.500 317 V N 0.681 120.556 119.914 -0.065 0.000 2.529 317 V HA 0.313 4.429 4.120 -0.007 0.000 0.292 317 V C 0.976 177.086 176.094 0.027 0.000 1.028 317 V CA 0.532 62.786 62.300 -0.077 0.000 1.074 317 V CB 0.780 32.452 31.823 -0.252 0.000 0.958 317 V HN 0.722 nan 8.190 nan 0.000 0.481 318 K N 3.576 124.008 120.400 0.053 0.000 2.218 318 K HA 0.602 4.917 4.320 -0.007 0.000 0.276 318 K C 0.933 177.641 176.600 0.180 0.000 1.022 318 K CA 0.178 56.529 56.287 0.106 0.000 0.946 318 K CB 0.370 32.920 32.500 0.082 0.000 1.000 318 K HN 0.975 nan 8.250 nan 0.000 0.468 319 G N 1.417 110.363 108.800 0.244 0.000 2.258 319 G HA2 -0.302 3.654 3.960 -0.007 0.000 0.274 319 G HA3 -0.302 3.654 3.960 -0.007 0.000 0.274 319 G C -0.706 174.462 174.900 0.447 0.000 1.021 319 G CA 0.263 45.590 45.100 0.378 0.000 0.798 319 G HN 0.636 nan 8.290 nan 0.000 0.507 320 F N 1.960 121.929 119.950 0.031 0.000 2.423 320 F HA 0.597 5.120 4.527 -0.007 0.000 0.356 320 F C 0.355 175.993 175.800 -0.271 0.000 1.170 320 F CA -1.545 56.432 58.000 -0.038 0.000 1.163 320 F CB 0.276 39.246 39.000 -0.049 0.000 1.318 320 F HN 0.208 nan 8.300 nan 0.000 0.569 321 H N 4.771 123.676 119.070 -0.274 0.000 2.439 321 H HA 0.331 4.883 4.556 -0.007 0.000 0.228 321 H C -2.406 172.705 175.328 -0.363 0.000 1.423 321 H CA -1.881 54.000 56.048 -0.279 0.000 1.386 321 H CB -0.115 29.593 29.762 -0.089 0.000 1.641 321 H HN 0.410 nan 8.280 nan 0.000 0.508 322 P HA 0.212 nan 4.420 nan 0.000 0.269 322 P C -0.172 176.819 177.300 -0.514 0.000 1.209 322 P CA -0.311 62.482 63.100 -0.511 0.000 0.776 322 P CB 0.898 32.270 31.700 -0.547 0.000 0.876 323 A N 2.481 125.047 122.820 -0.424 0.000 2.331 323 A HA 0.343 4.659 4.320 -0.007 0.000 0.283 323 A C -0.605 176.790 177.584 -0.315 0.000 1.142 323 A CA -0.242 51.627 52.037 -0.279 0.000 0.812 323 A CB -0.252 18.678 19.000 -0.116 0.000 1.074 323 A HN 0.654 nan 8.150 nan 0.000 0.497 324 H N 1.055 120.186 119.070 0.103 0.000 2.511 324 H HA 0.620 5.172 4.556 -0.007 0.000 0.328 324 H C -0.399 175.079 175.328 0.251 0.000 1.044 324 H CA -0.094 56.117 56.048 0.271 0.000 1.212 324 H CB 1.413 31.361 29.762 0.310 0.000 1.428 324 H HN 0.679 nan 8.280 nan 0.000 0.483 325 M N 2.927 122.768 119.600 0.403 0.000 2.484 325 M HA 0.421 4.897 4.480 -0.007 0.000 0.289 325 M C -1.005 175.476 176.300 0.302 0.000 1.206 325 M CA -0.534 54.940 55.300 0.291 0.000 0.892 325 M CB 2.829 35.574 32.600 0.242 0.000 1.712 325 M HN 0.376 nan 8.290 nan 0.000 0.462 326 I N 1.336 122.004 120.570 0.163 0.000 2.353 326 I HA 0.282 4.447 4.170 -0.007 0.000 0.293 326 I C -0.717 175.346 176.117 -0.090 0.000 0.992 326 I CA -0.152 61.223 61.300 0.125 0.000 1.268 326 I CB 1.159 39.213 38.000 0.090 0.000 1.387 326 I HN 0.583 nan 8.210 nan 0.000 0.478 327 D N 6.821 127.176 120.400 -0.075 0.000 2.408 327 D HA 0.358 4.994 4.640 -0.007 0.000 0.261 327 D C -0.928 175.368 176.300 -0.007 0.000 1.190 327 D CA -0.211 53.725 54.000 -0.107 0.000 0.910 327 D CB 0.733 41.387 40.800 -0.244 0.000 1.097 327 D HN 0.463 nan 8.370 nan 0.000 0.522 328 Q N 1.477 121.240 119.800 -0.062 0.000 2.495 328 Q HA 0.595 4.931 4.340 -0.007 0.000 0.287 328 Q C -1.054 174.768 176.000 -0.297 0.000 1.078 328 Q CA -1.124 54.594 55.803 -0.141 0.000 0.793 328 Q CB 2.621 31.274 28.738 -0.142 0.000 1.459 328 Q HN 0.275 nan 8.270 nan 0.000 0.422 329 L N 1.646 122.628 121.223 -0.401 0.000 2.386 329 L HA 0.469 4.804 4.340 -0.007 0.000 0.271 329 L C -1.143 175.402 176.870 -0.541 0.000 0.993 329 L CA -0.482 54.151 54.840 -0.346 0.000 0.819 329 L CB 1.465 43.480 42.059 -0.074 0.000 1.294 329 L HN 0.738 nan 8.230 nan 0.000 0.414 330 H N 2.744 121.847 119.070 0.055 0.000 2.718 330 H HA 0.369 4.921 4.556 -0.007 0.000 0.295 330 H C 0.380 175.753 175.328 0.075 0.000 1.051 330 H CA -0.445 55.636 56.048 0.056 0.000 1.260 330 H CB 0.798 30.579 29.762 0.033 0.000 1.403 330 H HN 0.375 nan 8.280 nan 0.000 0.488 331 N N 1.914 120.704 118.700 0.150 0.000 2.356 331 N HA -0.036 4.700 4.740 -0.007 0.000 0.178 331 N C 0.953 176.569 175.510 0.177 0.000 1.075 331 N CA 0.620 53.770 53.050 0.166 0.000 0.889 331 N CB 1.077 39.663 38.487 0.166 0.000 0.999 331 N HN 0.482 nan 8.380 nan 0.000 0.464 332 V N -2.300 117.700 119.914 0.144 0.000 3.199 332 V HA 0.419 4.535 4.120 -0.007 0.000 0.331 332 V C 0.105 176.252 176.094 0.088 0.000 1.446 332 V CA -0.238 62.124 62.300 0.102 0.000 1.120 332 V CB -0.142 31.724 31.823 0.070 0.000 1.051 332 V HN 0.146 nan 8.190 nan 0.000 0.495 333 T N -3.704 110.915 114.554 0.108 0.000 2.841 333 T HA 0.467 4.813 4.350 -0.007 0.000 0.296 333 T C -1.201 173.540 174.700 0.069 0.000 1.166 333 T CA -0.313 61.834 62.100 0.078 0.000 1.007 333 T CB 2.112 71.019 68.868 0.064 0.000 1.253 333 T HN 0.153 nan 8.240 nan 0.000 0.511 334 D N 1.384 121.810 120.400 0.043 0.000 2.358 334 D HA 0.236 4.872 4.640 -0.007 0.000 0.258 334 D C -1.500 174.758 176.300 -0.071 0.000 1.223 334 D CA -1.899 52.125 54.000 0.040 0.000 0.886 334 D CB 1.346 42.204 40.800 0.097 0.000 1.120 334 D HN 0.123 nan 8.370 nan 0.000 0.482 335 P HA -0.163 nan 4.420 nan 0.000 0.216 335 P C 1.651 178.733 177.300 -0.363 0.000 1.154 335 P CA 1.096 64.047 63.100 -0.248 0.000 0.865 335 P CB 0.232 31.912 31.700 -0.033 0.000 0.789 336 I N -0.638 119.784 120.570 -0.246 0.000 2.226 336 I HA -0.236 3.930 4.170 -0.007 0.000 0.245 336 I C 2.236 178.071 176.117 -0.470 0.000 1.100 336 I CA 1.554 62.642 61.300 -0.353 0.000 1.374 336 I CB -0.635 37.126 38.000 -0.397 0.000 1.057 336 I HN 0.042 nan 8.210 nan 0.000 0.413 337 E N 0.322 120.249 120.200 -0.454 0.000 2.072 337 E HA -0.145 4.201 4.350 -0.007 0.000 0.191 337 E C 2.349 178.804 176.600 -0.242 0.000 0.985 337 E CA 1.290 57.482 56.400 -0.347 0.000 0.801 337 E CB -0.067 29.524 29.700 -0.181 0.000 0.750 337 E HN 0.326 nan 8.360 nan 0.000 0.452 338 S N 0.986 116.521 115.700 -0.275 0.000 2.383 338 S HA -0.066 4.399 4.470 -0.007 0.000 0.227 338 S C 2.009 176.469 174.600 -0.234 0.000 1.026 338 S CA 0.670 58.727 58.200 -0.238 0.000 0.981 338 S CB -0.092 62.925 63.200 -0.306 0.000 0.818 338 S HN 0.169 nan 8.310 nan 0.000 0.472 339 L N 0.815 121.828 121.223 -0.350 0.000 2.093 339 L HA -0.063 4.273 4.340 -0.007 0.000 0.208 339 L C 2.116 178.907 176.870 -0.132 0.000 1.085 339 L CA 0.936 55.660 54.840 -0.194 0.000 0.755 339 L CB -0.454 41.483 42.059 -0.203 0.000 0.904 339 L HN 0.316 nan 8.230 nan 0.000 0.435 340 I N -0.009 120.457 120.570 -0.173 0.000 2.142 340 I HA -0.311 3.855 4.170 -0.007 0.000 0.240 340 I C 2.069 178.135 176.117 -0.085 0.000 1.078 340 I CA 1.329 62.549 61.300 -0.134 0.000 1.343 340 I CB -0.323 37.571 38.000 -0.177 0.000 1.046 340 I HN 0.333 nan 8.210 nan 0.000 0.405 341 N N 0.320 118.971 118.700 -0.082 0.000 2.309 341 N HA -0.095 4.641 4.740 -0.007 0.000 0.182 341 N C 1.939 177.430 175.510 -0.031 0.000 1.018 341 N CA 0.990 54.010 53.050 -0.049 0.000 0.876 341 N CB -0.161 38.303 38.487 -0.038 0.000 0.972 341 N HN 0.195 nan 8.380 nan 0.000 0.434 342 S N 0.438 116.125 115.700 -0.022 0.000 2.371 342 S HA 0.026 4.492 4.470 -0.007 0.000 0.224 342 S C 2.060 176.652 174.600 -0.013 0.000 1.029 342 S CA 0.896 59.100 58.200 0.008 0.000 0.978 342 S CB -0.225 63.008 63.200 0.054 0.000 0.833 342 S HN 0.472 nan 8.310 nan 0.000 0.466 343 A N 2.290 125.101 122.820 -0.015 0.000 1.933 343 A HA -0.153 4.162 4.320 -0.007 0.000 0.218 343 A C 1.846 179.409 177.584 -0.036 0.000 1.175 343 A CA 1.596 53.628 52.037 -0.008 0.000 0.628 343 A CB -0.827 18.176 19.000 0.004 0.000 0.814 343 A HN 0.616 nan 8.150 nan 0.000 0.444 344 N N -0.623 118.052 118.700 -0.043 0.000 2.120 344 N HA -0.150 4.586 4.740 -0.007 0.000 0.188 344 N C 1.642 177.100 175.510 -0.086 0.000 1.024 344 N CA 1.099 54.116 53.050 -0.056 0.000 0.852 344 N CB -0.134 38.326 38.487 -0.045 0.000 1.003 344 N HN 0.353 nan 8.380 nan 0.000 0.424 345 E N 1.155 121.311 120.200 -0.073 0.000 2.110 345 E HA -0.124 4.222 4.350 -0.007 0.000 0.193 345 E C 2.030 178.539 176.600 -0.152 0.000 0.988 345 E CA 0.709 57.063 56.400 -0.078 0.000 0.804 345 E CB -0.162 29.521 29.700 -0.029 0.000 0.745 345 E HN 0.468 nan 8.360 nan 0.000 0.458 346 I N 0.333 120.782 120.570 -0.202 0.000 2.252 346 I HA -0.245 3.921 4.170 -0.007 0.000 0.245 346 I C 2.591 178.326 176.117 -0.637 0.000 1.102 346 I CA 0.962 62.030 61.300 -0.387 0.000 1.385 346 I CB -0.198 37.595 38.000 -0.346 0.000 1.064 346 I HN -0.016 nan 8.210 nan 0.000 0.414 347 R N 0.200 120.447 120.500 -0.422 0.000 2.115 347 R HA -0.142 4.194 4.340 -0.007 0.000 0.230 347 R C 2.441 178.526 176.300 -0.358 0.000 1.111 347 R CA 0.979 56.819 56.100 -0.435 0.000 0.976 347 R CB -0.261 29.937 30.300 -0.171 0.000 0.870 347 R HN 0.317 nan 8.270 nan 0.000 0.445 348 R N 0.478 120.820 120.500 -0.263 0.000 2.073 348 R HA -0.114 4.222 4.340 -0.007 0.000 0.234 348 R C 2.099 178.281 176.300 -0.197 0.000 1.134 348 R CA 1.611 57.597 56.100 -0.188 0.000 0.952 348 R CB -0.213 30.013 30.300 -0.123 0.000 0.850 348 R HN 0.188 nan 8.270 nan 0.000 0.433 349 A N -0.015 122.665 122.820 -0.234 0.000 1.933 349 A HA -0.212 4.104 4.320 -0.007 0.000 0.218 349 A C 1.987 179.367 177.584 -0.340 0.000 1.175 349 A CA 1.277 53.249 52.037 -0.109 0.000 0.628 349 A CB -0.807 18.182 19.000 -0.018 0.000 0.814 349 A HN 0.622 nan 8.150 nan 0.000 0.444 350 Y N 0.750 120.403 120.300 -1.079 0.000 2.145 350 Y HA -0.071 4.475 4.550 -0.007 0.000 0.286 350 Y C 2.612 178.216 175.900 -0.493 0.000 1.145 350 Y CA 1.178 58.588 58.100 -1.149 0.000 1.148 350 Y CB -0.737 36.698 38.460 -1.709 0.000 0.981 350 Y HN 0.290 nan 8.280 nan 0.000 0.507 351 A N 0.290 122.804 122.820 -0.510 0.000 1.908 351 A HA -0.260 4.056 4.320 -0.007 0.000 0.218 351 A C 2.116 179.551 177.584 -0.249 0.000 1.181 351 A CA 2.023 53.816 52.037 -0.407 0.000 0.627 351 A CB -0.778 18.082 19.000 -0.233 0.000 0.818 351 A HN 0.692 nan 8.150 nan 0.000 0.445 352 Q N -0.723 119.014 119.800 -0.104 0.000 2.119 352 Q HA -0.048 4.288 4.340 -0.007 0.000 0.201 352 Q C 2.389 178.542 176.000 0.256 0.000 0.972 352 Q CA 1.249 57.097 55.803 0.075 0.000 0.847 352 Q CB -0.391 28.425 28.738 0.129 0.000 0.903 352 Q HN 0.686 nan 8.270 nan 0.000 0.433 353 A N 0.927 123.845 122.820 0.164 0.000 1.933 353 A HA -0.151 4.165 4.320 -0.007 0.000 0.218 353 A C 2.014 179.555 177.584 -0.072 0.000 1.175 353 A CA 1.051 53.093 52.037 0.009 0.000 0.628 353 A CB -0.603 18.322 19.000 -0.124 0.000 0.814 353 A HN 0.300 nan 8.150 nan 0.000 0.444 354 L N -0.720 120.372 121.223 -0.219 0.000 2.201 354 L HA -0.095 4.241 4.340 -0.007 0.000 0.212 354 L C 2.093 178.900 176.870 -0.105 0.000 1.105 354 L CA 0.631 55.337 54.840 -0.224 0.000 0.775 354 L CB -0.406 41.425 42.059 -0.379 0.000 0.913 354 L HN 0.378 nan 8.230 nan 0.000 0.440 355 L N -0.760 120.428 121.223 -0.058 0.000 2.478 355 L HA 0.011 4.347 4.340 -0.007 0.000 0.223 355 L C 0.814 177.697 176.870 0.022 0.000 1.140 355 L CA -0.248 54.577 54.840 -0.025 0.000 0.842 355 L CB -0.173 41.869 42.059 -0.029 0.000 0.953 355 L HN -0.038 nan 8.230 nan 0.000 0.452 356 V N 1.307 121.259 119.914 0.064 0.000 2.557 356 V HA -0.127 3.988 4.120 -0.007 0.000 0.301 356 V C 0.513 176.635 176.094 0.047 0.000 1.026 356 V CA 0.151 62.504 62.300 0.089 0.000 1.137 356 V CB 0.542 32.429 31.823 0.108 0.000 0.917 356 V HN 0.154 nan 8.190 nan 0.000 0.484 357 D N 5.590 126.023 120.400 0.055 0.000 2.416 357 D HA 0.072 4.708 4.640 -0.007 0.000 0.240 357 D C 1.391 177.711 176.300 0.033 0.000 1.250 357 D CA -0.234 53.787 54.000 0.035 0.000 0.967 357 D CB 0.440 41.266 40.800 0.043 0.000 1.059 357 D HN 0.377 nan 8.370 nan 0.000 0.512 358 R N 2.693 123.202 120.500 0.015 0.000 2.120 358 R HA -0.114 4.222 4.340 -0.007 0.000 0.234 358 R C 1.742 178.035 176.300 -0.012 0.000 1.123 358 R CA 1.037 57.140 56.100 0.006 0.000 0.975 358 R CB -0.565 29.733 30.300 -0.004 0.000 0.866 358 R HN 0.450 nan 8.270 nan 0.000 0.446 359 A N 1.495 124.301 122.820 -0.023 0.000 1.855 359 A HA -0.036 4.279 4.320 -0.007 0.000 0.215 359 A C 2.455 179.986 177.584 -0.090 0.000 1.191 359 A CA 1.721 53.729 52.037 -0.049 0.000 0.613 359 A CB -0.647 18.325 19.000 -0.046 0.000 0.829 359 A HN 0.326 nan 8.150 nan 0.000 0.442 360 A N -0.577 122.190 122.820 -0.087 0.000 1.902 360 A HA -0.059 4.257 4.320 -0.007 0.000 0.217 360 A C 2.152 179.626 177.584 -0.184 0.000 1.181 360 A CA 1.806 53.727 52.037 -0.192 0.000 0.623 360 A CB -0.688 18.289 19.000 -0.038 0.000 0.818 360 A HN 0.680 nan 8.150 nan 0.000 0.443 361 L N -0.081 121.160 121.223 0.029 0.000 2.012 361 L HA -0.131 4.204 4.340 -0.007 0.000 0.210 361 L C 2.621 179.517 176.870 0.043 0.000 1.073 361 L CA 2.615 57.527 54.840 0.120 0.000 0.748 361 L CB -0.846 41.271 42.059 0.097 0.000 0.891 361 L HN 0.363 nan 8.230 nan 0.000 0.431 362 S N -0.701 114.989 115.700 -0.017 0.000 2.370 362 S HA -0.157 4.309 4.470 -0.007 0.000 0.226 362 S C 2.037 176.604 174.600 -0.054 0.000 1.033 362 S CA 1.374 59.556 58.200 -0.029 0.000 1.011 362 S CB -0.861 62.315 63.200 -0.040 0.000 0.852 362 S HN 0.677 nan 8.310 nan 0.000 0.457 363 G N -0.640 108.076 108.800 -0.140 0.000 2.402 363 G HA2 -0.138 3.817 3.960 -0.007 0.000 0.216 363 G HA3 -0.138 3.817 3.960 -0.007 0.000 0.216 363 G C 1.136 175.956 174.900 -0.133 0.000 1.162 363 G CA 0.843 45.827 45.100 -0.193 0.000 0.777 363 G HN 0.585 nan 8.290 nan 0.000 0.539 364 Y N 1.004 121.305 120.300 0.001 0.000 2.293 364 Y HA -0.034 4.512 4.550 -0.007 0.000 0.291 364 Y C 3.083 178.984 175.900 0.002 0.000 1.137 364 Y CA 1.043 59.145 58.100 0.003 0.000 1.202 364 Y CB -0.413 38.052 38.460 0.008 0.000 0.990 364 Y HN 0.297 nan 8.280 nan 0.000 0.537 365 Q N -0.503 119.378 119.800 0.135 0.000 2.083 365 Q HA -0.194 4.142 4.340 -0.007 0.000 0.198 365 Q C 2.020 178.048 176.000 0.047 0.000 0.969 365 Q CA 1.420 57.269 55.803 0.076 0.000 0.838 365 Q CB -0.096 28.669 28.738 0.046 0.000 0.900 365 Q HN 0.301 nan 8.270 nan 0.000 0.436 366 E N 1.194 121.411 120.200 0.028 0.000 2.106 366 E HA -0.149 4.197 4.350 -0.007 0.000 0.192 366 E C 0.758 177.372 176.600 0.023 0.000 0.984 366 E CA 1.067 57.475 56.400 0.013 0.000 0.806 366 E CB 0.097 29.793 29.700 -0.006 0.000 0.750 366 E HN 0.214 nan 8.360 nan 0.000 0.458 367 D N -0.073 120.352 120.400 0.042 0.000 2.328 367 D HA 0.032 4.667 4.640 -0.007 0.000 0.221 367 D C -0.458 175.878 176.300 0.059 0.000 1.072 367 D CA 0.113 54.143 54.000 0.050 0.000 0.850 367 D CB -0.371 40.468 40.800 0.065 0.000 0.922 367 D HN 0.220 nan 8.370 nan 0.000 0.516 368 N N 1.538 120.272 118.700 0.058 0.000 2.725 368 N HA -0.189 4.547 4.740 -0.007 0.000 0.251 368 N C -0.656 174.885 175.510 0.051 0.000 1.031 368 N CA 0.392 53.470 53.050 0.047 0.000 0.720 368 N CB -0.631 37.873 38.487 0.029 0.000 0.930 368 N HN 0.098 nan 8.380 nan 0.000 0.543 369 D N -0.044 120.405 120.400 0.082 0.000 2.564 369 D HA 0.443 5.079 4.640 -0.007 0.000 0.226 369 D C 1.122 177.420 176.300 -0.003 0.000 1.149 369 D CA 0.247 54.279 54.000 0.053 0.000 0.994 369 D CB 0.116 40.996 40.800 0.134 0.000 1.029 369 D HN 0.383 nan 8.370 nan 0.000 0.517 370 A N 3.313 126.130 122.820 -0.005 0.000 1.917 370 A HA -0.203 4.113 4.320 -0.007 0.000 0.219 370 A C 2.086 179.640 177.584 -0.050 0.000 1.182 370 A CA 1.113 53.142 52.037 -0.014 0.000 0.633 370 A CB -0.513 18.484 19.000 -0.005 0.000 0.819 370 A HN 0.597 nan 8.150 nan 0.000 0.448 371 L N -1.459 119.719 121.223 -0.076 0.000 2.017 371 L HA -0.161 4.175 4.340 -0.007 0.000 0.208 371 L C 2.473 179.236 176.870 -0.179 0.000 1.073 371 L CA 1.709 56.490 54.840 -0.099 0.000 0.745 371 L CB -0.202 41.804 42.059 -0.088 0.000 0.894 371 L HN 0.285 nan 8.230 nan 0.000 0.432 372 M N -0.734 118.669 119.600 -0.330 0.000 2.319 372 M HA -0.048 4.428 4.480 -0.007 0.000 0.265 372 M C 2.393 178.357 176.300 -0.560 0.000 1.068 372 M CA 1.427 56.342 55.300 -0.642 0.000 1.118 372 M CB -1.413 30.380 32.600 -1.344 0.000 1.395 372 M HN 0.448 nan 8.290 nan 0.000 0.435 373 A N -0.636 122.011 122.820 -0.290 0.000 1.873 373 A HA -0.151 4.164 4.320 -0.007 0.000 0.215 373 A C 2.388 179.980 177.584 0.013 0.000 1.186 373 A CA 2.339 54.368 52.037 -0.013 0.000 0.616 373 A CB -1.136 17.903 19.000 0.065 0.000 0.823 373 A HN 0.421 nan 8.150 nan 0.000 0.442 374 T N -1.033 113.516 114.554 -0.009 0.000 2.867 374 T HA -0.112 4.234 4.350 -0.007 0.000 0.268 374 T C 1.900 176.625 174.700 0.042 0.000 1.057 374 T CA 1.777 63.903 62.100 0.044 0.000 1.136 374 T CB -0.212 68.677 68.868 0.036 0.000 0.874 374 T HN 0.596 nan 8.240 nan 0.000 0.466 375 E N 0.410 120.593 120.200 -0.029 0.000 2.204 375 E HA -0.062 4.284 4.350 -0.007 0.000 0.194 375 E C 2.112 178.719 176.600 0.010 0.000 0.989 375 E CA 1.457 57.839 56.400 -0.031 0.000 0.824 375 E CB -0.585 29.063 29.700 -0.088 0.000 0.756 375 E HN 0.388 nan 8.360 nan 0.000 0.477 376 T N 0.591 115.162 114.554 0.029 0.000 2.821 376 T HA -0.089 4.257 4.350 -0.007 0.000 0.267 376 T C 1.444 176.228 174.700 0.139 0.000 1.046 376 T CA 1.003 63.165 62.100 0.103 0.000 1.139 376 T CB -0.171 68.808 68.868 0.184 0.000 0.871 376 T HN 0.072 nan 8.240 nan 0.000 0.454 377 L N 0.959 122.287 121.223 0.176 0.000 2.056 377 L HA 0.058 4.394 4.340 -0.007 0.000 0.207 377 L C 2.382 179.407 176.870 0.259 0.000 1.078 377 L CA 1.603 56.627 54.840 0.307 0.000 0.749 377 L CB -0.515 41.760 42.059 0.360 0.000 0.901 377 L HN -0.006 nan 8.230 nan 0.000 0.433 378 K N -0.338 120.159 120.400 0.162 0.000 2.147 378 K HA -0.097 4.219 4.320 -0.007 0.000 0.205 378 K C 2.169 178.776 176.600 0.011 0.000 1.049 378 K CA 0.993 57.323 56.287 0.071 0.000 0.936 378 K CB -0.265 32.238 32.500 0.006 0.000 0.722 378 K HN 0.321 nan 8.250 nan 0.000 0.446 379 R N 0.167 120.679 120.500 0.020 0.000 2.120 379 R HA -0.077 4.259 4.340 -0.007 0.000 0.234 379 R C 2.224 178.506 176.300 -0.029 0.000 1.123 379 R CA 1.245 57.339 56.100 -0.010 0.000 0.975 379 R CB -0.205 30.101 30.300 0.010 0.000 0.866 379 R HN 0.159 nan 8.270 nan 0.000 0.446 380 A N 0.035 122.861 122.820 0.010 0.000 1.878 380 A HA -0.150 4.165 4.320 -0.007 0.000 0.213 380 A C 1.905 179.404 177.584 -0.143 0.000 1.192 380 A CA 0.690 52.726 52.037 -0.002 0.000 0.619 380 A CB -0.637 18.455 19.000 0.155 0.000 0.837 380 A HN 0.394 nan 8.150 nan 0.000 0.446 381 Y N 0.958 120.973 120.300 -0.476 0.000 2.224 381 Y HA -0.154 4.392 4.550 -0.007 0.000 0.289 381 Y C 2.310 177.993 175.900 -0.363 0.000 1.146 381 Y CA 1.863 59.533 58.100 -0.717 0.000 1.182 381 Y CB -0.214 37.655 38.460 -0.986 0.000 0.983 381 Y HN 0.227 nan 8.280 nan 0.000 0.524 382 R N -0.269 120.004 120.500 -0.379 0.000 2.235 382 R HA -0.010 4.326 4.340 -0.007 0.000 0.213 382 R C 0.399 176.511 176.300 -0.314 0.000 1.059 382 R CA 0.895 56.768 56.100 -0.378 0.000 0.997 382 R CB -0.534 29.646 30.300 -0.200 0.000 0.884 382 R HN 0.168 nan 8.270 nan 0.000 0.462 383 T N 1.606 116.004 114.554 -0.261 0.000 2.853 383 T HA -0.035 4.311 4.350 -0.007 0.000 0.298 383 T C -0.132 174.436 174.700 -0.219 0.000 0.978 383 T CA -0.065 61.916 62.100 -0.199 0.000 1.152 383 T CB 0.920 69.697 68.868 -0.152 0.000 0.914 383 T HN -0.005 nan 8.240 nan 0.000 0.539 384 D N 3.241 123.534 120.400 -0.179 0.000 2.374 384 D HA 0.111 4.746 4.640 -0.007 0.000 0.240 384 D C 1.112 177.332 176.300 -0.133 0.000 1.229 384 D CA -0.720 53.184 54.000 -0.161 0.000 0.895 384 D CB 0.406 41.128 40.800 -0.130 0.000 1.046 384 D HN 0.336 nan 8.370 nan 0.000 0.498 385 V N 1.645 121.478 119.914 -0.135 0.000 3.633 385 V HA 0.113 4.229 4.120 -0.007 0.000 0.283 385 V C 1.728 177.778 176.094 -0.073 0.000 1.305 385 V CA 0.116 62.350 62.300 -0.110 0.000 1.153 385 V CB -0.028 31.723 31.823 -0.121 0.000 0.950 385 V HN 0.292 nan 8.190 nan 0.000 0.432 386 E N 2.597 122.757 120.200 -0.068 0.000 2.130 386 E HA -0.133 4.213 4.350 -0.007 0.000 0.196 386 E C -0.155 176.445 176.600 -0.000 0.000 0.998 386 E CA 2.410 58.786 56.400 -0.040 0.000 0.806 386 E CB -1.466 28.208 29.700 -0.043 0.000 0.738 386 E HN 0.517 nan 8.360 nan 0.000 0.459 387 P HA -0.099 nan 4.420 nan 0.000 0.217 387 P C 1.240 178.667 177.300 0.212 0.000 1.150 387 P CA 1.244 64.411 63.100 0.112 0.000 0.832 387 P CB -0.029 31.735 31.700 0.107 0.000 0.787 388 I N -1.731 118.921 120.570 0.137 0.000 2.202 388 I HA -0.216 3.950 4.170 -0.007 0.000 0.242 388 I C 1.953 178.124 176.117 0.091 0.000 1.091 388 I CA 1.145 62.547 61.300 0.169 0.000 1.368 388 I CB -0.639 37.383 38.000 0.036 0.000 1.058 388 I HN -0.099 nan 8.210 nan 0.000 0.410 389 L N 0.834 122.074 121.223 0.029 0.000 2.017 389 L HA -0.175 4.161 4.340 -0.007 0.000 0.208 389 L C 2.692 179.569 176.870 0.011 0.000 1.073 389 L CA 2.194 57.037 54.840 0.005 0.000 0.745 389 L CB -1.295 40.749 42.059 -0.024 0.000 0.894 389 L HN 0.204 nan 8.230 nan 0.000 0.432 390 A N -0.947 121.882 122.820 0.015 0.000 1.930 390 A HA -0.213 4.103 4.320 -0.007 0.000 0.217 390 A C 2.300 179.873 177.584 -0.018 0.000 1.175 390 A CA 1.642 53.680 52.037 0.001 0.000 0.627 390 A CB -0.469 18.533 19.000 0.004 0.000 0.815 390 A HN 0.406 nan 8.150 nan 0.000 0.443 391 E N 0.498 120.684 120.200 -0.022 0.000 2.107 391 E HA 0.005 4.350 4.350 -0.007 0.000 0.191 391 E C 1.916 178.473 176.600 -0.072 0.000 0.982 391 E CA 1.460 57.786 56.400 -0.125 0.000 0.809 391 E CB -0.507 28.994 29.700 -0.332 0.000 0.756 391 E HN 0.428 nan 8.360 nan 0.000 0.459 392 A N 0.894 123.708 122.820 -0.010 0.000 1.902 392 A HA -0.165 4.151 4.320 -0.007 0.000 0.217 392 A C 2.254 179.843 177.584 0.008 0.000 1.181 392 A CA 1.611 53.654 52.037 0.009 0.000 0.623 392 A CB -0.446 18.571 19.000 0.029 0.000 0.818 392 A HN 0.220 nan 8.150 nan 0.000 0.443 393 R N -1.091 119.411 120.500 0.004 0.000 2.075 393 R HA -0.081 4.255 4.340 -0.007 0.000 0.232 393 R C 2.542 178.839 176.300 -0.006 0.000 1.126 393 R CA 1.308 57.412 56.100 0.008 0.000 0.963 393 R CB -0.345 29.957 30.300 0.003 0.000 0.858 393 R HN 0.559 nan 8.270 nan 0.000 0.435 394 R N 1.351 121.835 120.500 -0.028 0.000 2.083 394 R HA -0.161 4.175 4.340 -0.007 0.000 0.237 394 R C 2.127 178.406 176.300 -0.034 0.000 1.137 394 R CA 1.730 57.806 56.100 -0.040 0.000 0.951 394 R CB -0.070 30.189 30.300 -0.068 0.000 0.851 394 R HN 0.173 nan 8.270 nan 0.000 0.434 395 R N -0.570 119.908 120.500 -0.037 0.000 2.152 395 R HA -0.065 4.271 4.340 -0.007 0.000 0.232 395 R C 1.759 178.060 176.300 0.002 0.000 1.117 395 R CA 1.734 57.820 56.100 -0.024 0.000 0.981 395 R CB -0.148 30.137 30.300 -0.025 0.000 0.870 395 R HN 0.398 nan 8.270 nan 0.000 0.451 396 T N -3.433 111.130 114.554 0.016 0.000 3.145 396 T HA 0.311 4.657 4.350 -0.007 0.000 0.255 396 T C 1.113 175.835 174.700 0.037 0.000 1.039 396 T CA 0.211 62.333 62.100 0.037 0.000 0.928 396 T CB 1.069 69.976 68.868 0.065 0.000 1.029 396 T HN 0.367 nan 8.240 nan 0.000 0.554 397 G N 0.039 108.850 108.800 0.019 0.000 2.141 397 G HA2 -0.035 3.920 3.960 -0.007 0.000 0.231 397 G HA3 -0.035 3.920 3.960 -0.007 0.000 0.231 397 G C 0.416 175.326 174.900 0.015 0.000 0.984 397 G CA -0.290 44.821 45.100 0.018 0.000 0.660 397 G HN 1.000 nan 8.290 nan 0.000 0.525 398 G N -0.548 108.259 108.800 0.012 0.000 2.568 398 G HA2 0.835 4.791 3.960 -0.007 0.000 0.293 398 G HA3 0.835 4.791 3.960 -0.007 0.000 0.293 398 G C 0.176 175.073 174.900 -0.004 0.000 1.347 398 G CA 0.181 45.287 45.100 0.009 0.000 1.039 398 G HN 1.514 nan 8.290 nan 0.000 0.523 399 A N -1.149 121.670 122.820 -0.003 0.000 2.305 399 A HA 0.557 4.873 4.320 -0.007 0.000 0.322 399 A C 1.169 178.749 177.584 -0.008 0.000 1.187 399 A CA -0.507 51.526 52.037 -0.006 0.000 0.825 399 A CB 1.561 20.563 19.000 0.003 0.000 1.164 399 A HN 0.664 nan 8.150 nan 0.000 0.498 400 V N 1.392 121.298 119.914 -0.013 0.000 2.332 400 V HA -0.120 3.996 4.120 -0.007 0.000 0.248 400 V C 0.847 176.936 176.094 -0.008 0.000 1.055 400 V CA 2.434 64.725 62.300 -0.014 0.000 1.038 400 V CB -0.301 31.511 31.823 -0.018 0.000 0.651 400 V HN 0.890 nan 8.190 nan 0.000 0.450 401 D N -1.491 118.907 120.400 -0.004 0.000 2.438 401 D HA 0.243 4.878 4.640 -0.007 0.000 0.257 401 D C -1.951 174.355 176.300 0.010 0.000 1.148 401 D CA -2.072 51.928 54.000 0.001 0.000 0.902 401 D CB 1.941 42.742 40.800 0.003 0.000 1.062 401 D HN 0.058 nan 8.370 nan 0.000 0.518 402 P HA -0.178 nan 4.420 nan 0.000 0.214 402 P C 1.661 178.987 177.300 0.043 0.000 1.169 402 P CA 0.724 63.830 63.100 0.010 0.000 0.908 402 P CB 0.475 32.164 31.700 -0.019 0.000 0.791 403 V N -0.226 119.706 119.914 0.030 0.000 2.407 403 V HA -0.240 3.876 4.120 -0.007 0.000 0.248 403 V C 2.449 178.620 176.094 0.129 0.000 1.055 403 V CA 2.171 64.517 62.300 0.078 0.000 1.049 403 V CB -1.753 30.090 31.823 0.032 0.000 0.662 403 V HN 0.108 nan 8.190 nan 0.000 0.455 404 A N -0.276 122.587 122.820 0.071 0.000 1.930 404 A HA -0.199 4.116 4.320 -0.007 0.000 0.217 404 A C 2.391 180.009 177.584 0.057 0.000 1.175 404 A CA 2.383 54.454 52.037 0.056 0.000 0.627 404 A CB -0.846 18.171 19.000 0.028 0.000 0.815 404 A HN 0.499 nan 8.150 nan 0.000 0.443 405 T N -1.620 112.971 114.554 0.062 0.000 2.857 405 T HA -0.116 4.229 4.350 -0.007 0.000 0.266 405 T C 1.768 176.514 174.700 0.078 0.000 1.048 405 T CA 1.471 63.601 62.100 0.050 0.000 1.139 405 T CB -0.393 68.498 68.868 0.038 0.000 0.874 405 T HN 0.578 nan 8.240 nan 0.000 0.455 406 Y N 2.373 122.667 120.300 -0.010 0.000 2.145 406 Y HA -0.130 4.416 4.550 -0.008 0.000 0.286 406 Y C 2.436 178.356 175.900 0.032 0.000 1.145 406 Y CA 1.297 59.396 58.100 -0.001 0.000 1.148 406 Y CB -0.201 38.249 38.460 -0.016 0.000 0.981 406 Y HN -0.009 nan 8.280 nan 0.000 0.507 407 R N -0.095 120.398 120.500 -0.011 0.000 2.092 407 R HA -0.090 4.246 4.340 -0.007 0.000 0.231 407 R C 2.468 178.713 176.300 -0.091 0.000 1.119 407 R CA 1.020 57.063 56.100 -0.095 0.000 0.970 407 R CB -0.590 29.726 30.300 0.027 0.000 0.864 407 R HN 0.443 nan 8.270 nan 0.000 0.440 408 A N 1.049 123.844 122.820 -0.042 0.000 2.015 408 A HA -0.154 4.161 4.320 -0.007 0.000 0.219 408 A C 2.173 179.730 177.584 -0.045 0.000 1.163 408 A CA 1.741 53.759 52.037 -0.033 0.000 0.646 408 A CB -0.378 18.615 19.000 -0.012 0.000 0.806 408 A HN 0.422 nan 8.150 nan 0.000 0.448 409 S N -1.504 114.159 115.700 -0.062 0.000 2.461 409 S HA 0.300 4.765 4.470 -0.007 0.000 0.228 409 S C 1.522 176.090 174.600 -0.052 0.000 1.005 409 S CA 1.163 59.339 58.200 -0.040 0.000 0.942 409 S CB -0.638 62.554 63.200 -0.012 0.000 0.776 409 S HN 1.945 nan 8.310 nan 0.000 0.514 410 G N 0.542 109.271 108.800 -0.118 0.000 2.176 410 G HA2 -0.367 3.589 3.960 -0.007 0.000 0.252 410 G HA3 -0.367 3.589 3.960 -0.007 0.000 0.252 410 G C 0.154 174.992 174.900 -0.103 0.000 1.024 410 G CA 0.459 45.492 45.100 -0.112 0.000 0.755 410 G HN 0.620 nan 8.290 nan 0.000 0.507 411 Y N 0.669 120.802 120.300 -0.278 0.000 2.145 411 Y HA -0.143 4.402 4.550 -0.007 0.000 0.286 411 Y C 2.769 178.600 175.900 -0.115 0.000 1.145 411 Y CA 2.622 60.615 58.100 -0.179 0.000 1.148 411 Y CB -0.165 38.194 38.460 -0.169 0.000 0.981 411 Y HN 0.340 nan 8.280 nan 0.000 0.507 412 R N 0.991 121.420 120.500 -0.119 0.000 2.083 412 R HA -0.151 4.185 4.340 -0.007 0.000 0.237 412 R C 2.287 178.522 176.300 -0.109 0.000 1.137 412 R CA 1.886 57.957 56.100 -0.048 0.000 0.951 412 R CB -1.272 29.059 30.300 0.051 0.000 0.851 412 R HN 0.406 nan 8.270 nan 0.000 0.434 413 A N 0.950 123.708 122.820 -0.103 0.000 1.933 413 A HA -0.183 4.133 4.320 -0.007 0.000 0.218 413 A C 2.279 179.799 177.584 -0.107 0.000 1.175 413 A CA 1.677 53.666 52.037 -0.081 0.000 0.628 413 A CB -0.683 18.278 19.000 -0.064 0.000 0.814 413 A HN 0.470 nan 8.150 nan 0.000 0.444 414 R N 0.303 120.708 120.500 -0.157 0.000 2.070 414 R HA -0.130 4.206 4.340 -0.007 0.000 0.233 414 R C 2.039 178.221 176.300 -0.197 0.000 1.137 414 R CA 2.443 58.442 56.100 -0.168 0.000 0.945 414 R CB -0.732 29.451 30.300 -0.195 0.000 0.845 414 R HN 0.510 nan 8.270 nan 0.000 0.430 415 V N -1.241 118.480 119.914 -0.322 0.000 2.759 415 V HA 0.020 4.135 4.120 -0.007 0.000 0.256 415 V C 2.353 178.376 176.094 -0.118 0.000 1.080 415 V CA 1.517 63.666 62.300 -0.250 0.000 1.101 415 V CB -0.958 30.659 31.823 -0.343 0.000 0.698 415 V HN 0.412 nan 8.190 nan 0.000 0.477 416 A N 0.739 123.500 122.820 -0.098 0.000 1.969 416 A HA 0.172 4.488 4.320 -0.007 0.000 0.218 416 A C 2.405 179.968 177.584 -0.035 0.000 1.169 416 A CA 1.961 53.971 52.037 -0.045 0.000 0.635 416 A CB -0.806 18.174 19.000 -0.032 0.000 0.810 416 A HN 0.934 nan 8.150 nan 0.000 0.445 417 A N -0.396 122.395 122.820 -0.048 0.000 2.072 417 A HA 0.019 4.335 4.320 -0.007 0.000 0.216 417 A C 1.790 179.357 177.584 -0.028 0.000 1.156 417 A CA 1.179 53.196 52.037 -0.033 0.000 0.701 417 A CB -0.247 18.731 19.000 -0.036 0.000 0.816 417 A HN 0.621 nan 8.150 nan 0.000 0.458 418 E N -0.327 119.850 120.200 -0.039 0.000 2.250 418 E HA 0.020 4.366 4.350 -0.007 0.000 0.192 418 E C 0.171 176.766 176.600 -0.009 0.000 0.986 418 E CA 0.176 56.561 56.400 -0.025 0.000 0.849 418 E CB 0.148 29.826 29.700 -0.036 0.000 0.797 418 E HN 0.455 nan 8.360 nan 0.000 0.482 419 R N 2.395 122.889 120.500 -0.010 0.000 2.338 419 R HA 0.286 4.622 4.340 -0.007 0.000 0.317 419 R C -2.415 173.891 176.300 0.011 0.000 0.968 419 R CA -1.896 54.209 56.100 0.008 0.000 0.849 419 R CB 0.928 31.235 30.300 0.013 0.000 1.128 419 R HN -0.023 nan 8.270 nan 0.000 0.448 420 P HA 0.154 nan 4.420 nan 0.000 0.285 420 P C -0.869 176.444 177.300 0.021 0.000 1.259 420 P CA -0.415 62.695 63.100 0.017 0.000 0.794 420 P CB 1.420 33.131 31.700 0.018 0.000 0.940 421 A N 2.769 125.601 122.820 0.020 0.000 2.388 421 A HA 0.296 4.611 4.320 -0.007 0.000 0.257 421 A C 0.727 178.324 177.584 0.021 0.000 1.095 421 A CA -0.256 51.795 52.037 0.023 0.000 0.791 421 A CB -0.144 18.871 19.000 0.024 0.000 1.029 421 A HN 0.557 nan 8.150 nan 0.000 0.489 422 S N 0.967 116.679 115.700 0.020 0.000 2.549 422 S HA 0.229 4.695 4.470 -0.007 0.000 0.283 422 S C 0.890 175.500 174.600 0.016 0.000 1.320 422 S CA -0.343 57.868 58.200 0.017 0.000 1.058 422 S CB 0.404 63.611 63.200 0.013 0.000 0.882 422 S HN 0.676 nan 8.310 nan 0.000 0.498 423 V N 3.887 123.810 119.914 0.015 0.000 3.565 423 V HA 0.464 4.580 4.120 -0.007 0.000 0.260 423 V C 0.815 176.916 176.094 0.012 0.000 1.231 423 V CA 0.969 63.278 62.300 0.014 0.000 1.100 423 V CB -0.572 31.259 31.823 0.015 0.000 0.807 423 V HN 0.949 nan 8.190 nan 0.000 0.454 424 A N 0.000 122.826 122.820 0.011 0.000 2.254 424 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 424 A CA 0.000 52.042 52.037 0.009 0.000 0.836 424 A CB 0.000 19.006 19.000 0.010 0.000 0.831 424 A HN 0.000 nan 8.150 nan 0.000 0.486