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 1ovd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLNTTFANAK FANPFMNASG VHCMTIEDLE ELKASQAGAY ITKSSTLEKR DATA SEQUENCE EGNPLPRYVD LELGSINSMG LPNLGFDYYL DYVLKNQKEN AQEGPIFFSI DATA SEQUENCE AGMSAAENIA MLKKIQESDF SGITELNLSC PNVPGEPQLA YDFEATEKLL DATA SEQUENCE KEVFTFFTKP LGVKLPPYFD LVHFDIMAEI LNQFPLTYVN SVNSIGNGLF DATA SEQUENCE IDPEAESVVI KPKDGFGGIG GAYIKPTALA NVRAFYTRLK PEIQIIGTGG DATA SEQUENCE IETGQDAFEH LLCGATMLQI GTALHKEGPA IFDRIIKELE EIMNQKGYQS DATA SEQUENCE IADFHGKLKS L 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.374 176.300 0.124 0.000 1.140 1 M CA 0.000 55.370 55.300 0.117 0.000 0.988 1 M CB 0.000 32.682 32.600 0.138 0.000 1.302 2 L N 1.807 123.103 121.223 0.121 0.000 2.628 2 L HA 0.196 4.491 4.340 -0.075 0.000 0.229 2 L C 0.068 176.980 176.870 0.069 0.000 1.137 2 L CA -0.231 54.673 54.840 0.108 0.000 0.909 2 L CB -1.178 40.967 42.059 0.143 0.000 1.137 2 L HN 0.414 nan 8.230 nan 0.000 0.470 3 N N 0.216 118.957 118.700 0.069 0.000 2.292 3 N HA -0.001 4.695 4.740 -0.075 0.000 0.258 3 N C -0.367 175.173 175.510 0.049 0.000 1.261 3 N CA 0.389 53.477 53.050 0.063 0.000 0.845 3 N CB 0.254 38.770 38.487 0.049 0.000 1.064 3 N HN -0.084 nan 8.380 nan 0.000 0.471 4 T N 1.295 115.902 114.554 0.089 0.000 2.893 4 T HA 0.390 4.695 4.350 -0.075 0.000 0.293 4 T C -0.665 174.149 174.700 0.190 0.000 1.027 4 T CA -0.685 61.472 62.100 0.096 0.000 0.988 4 T CB 1.640 70.546 68.868 0.062 0.000 1.043 4 T HN 0.507 nan 8.240 nan 0.000 0.461 5 T N 3.164 117.807 114.554 0.148 0.000 2.770 5 T HA 0.662 4.968 4.350 -0.075 0.000 0.283 5 T C -1.362 173.518 174.700 0.299 0.000 0.988 5 T CA -0.395 61.809 62.100 0.173 0.000 0.957 5 T CB 0.152 69.055 68.868 0.058 0.000 0.930 5 T HN 0.460 nan 8.240 nan 0.000 0.443 6 F N 2.421 122.514 119.950 0.238 0.000 2.574 6 F HA 0.537 5.018 4.527 -0.076 0.000 0.313 6 F C 0.206 176.159 175.800 0.255 0.000 1.130 6 F CA -0.527 57.611 58.000 0.230 0.000 0.936 6 F CB 1.213 40.344 39.000 0.218 0.000 1.219 6 F HN 0.777 nan 8.300 nan 0.000 0.445 7 A N 4.455 126.990 122.820 -0.474 0.000 2.783 7 A HA -0.285 3.990 4.320 -0.075 0.000 0.292 7 A C 0.917 178.448 177.584 -0.089 0.000 1.495 7 A CA 1.235 53.088 52.037 -0.307 0.000 0.787 7 A CB -2.273 16.571 19.000 -0.261 0.000 1.017 7 A HN 1.298 nan 8.150 nan 0.000 0.516 8 N N -3.627 115.038 118.700 -0.059 0.000 2.741 8 N HA -0.216 4.479 4.740 -0.075 0.000 0.251 8 N C 0.100 175.576 175.510 -0.056 0.000 1.112 8 N CA 1.714 54.735 53.050 -0.047 0.000 0.750 8 N CB -1.425 37.024 38.487 -0.064 0.000 1.119 8 N HN 2.058 nan 8.380 nan 0.000 0.561 9 A N -0.174 122.627 122.820 -0.032 0.000 2.384 9 A HA 0.717 4.992 4.320 -0.075 0.000 0.312 9 A C -0.155 177.257 177.584 -0.286 0.000 1.113 9 A CA -0.614 51.305 52.037 -0.196 0.000 0.779 9 A CB 1.692 20.525 19.000 -0.279 0.000 1.307 9 A HN 0.011 nan 8.150 nan 0.000 0.436 10 K N 0.667 120.799 120.400 -0.447 0.000 2.159 10 K HA 0.638 4.913 4.320 -0.075 0.000 0.266 10 K C -1.716 174.528 176.600 -0.593 0.000 0.975 10 K CA 0.111 56.201 56.287 -0.328 0.000 0.865 10 K CB 1.102 33.499 32.500 -0.170 0.000 1.087 10 K HN 0.519 nan 8.250 nan 0.000 0.446 11 F N -0.407 119.570 119.950 0.045 0.000 2.563 11 F HA 0.316 4.798 4.527 -0.074 0.000 0.316 11 F C 1.177 176.991 175.800 0.024 0.000 1.076 11 F CA -0.882 57.142 58.000 0.039 0.000 0.921 11 F CB 1.709 40.729 39.000 0.035 0.000 1.209 11 F HN 0.599 nan 8.300 nan 0.000 0.462 12 A N 2.130 125.069 122.820 0.198 0.000 1.972 12 A HA -0.023 4.252 4.320 -0.075 0.000 0.219 12 A C 0.349 178.012 177.584 0.132 0.000 1.169 12 A CA 1.951 54.065 52.037 0.129 0.000 0.635 12 A CB -0.879 18.186 19.000 0.108 0.000 0.810 12 A HN 0.880 nan 8.150 nan 0.000 0.446 13 N N -3.703 115.082 118.700 0.142 0.000 2.823 13 N HA 0.373 5.068 4.740 -0.075 0.000 0.251 13 N C -2.750 172.739 175.510 -0.036 0.000 1.392 13 N CA -1.180 51.923 53.050 0.089 0.000 0.864 13 N CB 0.994 39.597 38.487 0.193 0.000 1.481 13 N HN -0.184 nan 8.380 nan 0.000 0.508 14 P HA 0.096 nan 4.420 nan 0.000 0.236 14 P C -0.566 176.432 177.300 -0.503 0.000 1.177 14 P CA 0.428 63.263 63.100 -0.442 0.000 0.773 14 P CB 0.013 31.403 31.700 -0.516 0.000 0.878 15 F N 1.138 121.035 119.950 -0.088 0.000 2.484 15 F HA 0.293 4.776 4.527 -0.074 0.000 0.360 15 F C 1.307 177.012 175.800 -0.157 0.000 1.101 15 F CA 0.461 58.443 58.000 -0.030 0.000 1.251 15 F CB 0.070 39.186 39.000 0.194 0.000 1.132 15 F HN -0.194 nan 8.300 nan 0.000 0.570 16 M N 2.399 122.068 119.600 0.116 0.000 2.683 16 M HA 0.303 4.738 4.480 -0.075 0.000 0.274 16 M C -0.810 175.619 176.300 0.214 0.000 1.272 16 M CA -1.181 54.084 55.300 -0.058 0.000 0.833 16 M CB 2.189 34.600 32.600 -0.315 0.000 1.708 16 M HN 0.555 nan 8.290 nan 0.000 0.463 17 N N 0.943 119.752 118.700 0.182 0.000 2.483 17 N HA 0.596 5.291 4.740 -0.075 0.000 0.269 17 N C -1.125 174.436 175.510 0.085 0.000 1.209 17 N CA -0.465 52.735 53.050 0.250 0.000 0.969 17 N CB 1.064 39.689 38.487 0.230 0.000 1.173 17 N HN 0.710 nan 8.380 nan 0.000 0.475 18 A N 0.399 123.266 122.820 0.078 0.000 2.304 18 A HA 0.338 4.613 4.320 -0.075 0.000 0.301 18 A C 0.449 178.062 177.584 0.048 0.000 1.132 18 A CA -0.668 51.392 52.037 0.038 0.000 0.819 18 A CB 0.281 19.309 19.000 0.046 0.000 1.094 18 A HN 0.755 nan 8.150 nan 0.000 0.492 19 S N 0.511 116.231 115.700 0.034 0.000 2.558 19 S HA 0.402 4.827 4.470 -0.075 0.000 0.288 19 S C 1.501 176.122 174.600 0.034 0.000 1.318 19 S CA 1.345 59.562 58.200 0.029 0.000 1.056 19 S CB 0.050 63.267 63.200 0.028 0.000 0.853 19 S HN 2.430 nan 8.310 nan 0.000 0.505 20 G N 2.475 111.286 108.800 0.019 0.000 2.258 20 G HA2 -0.214 3.701 3.960 -0.075 0.000 0.233 20 G HA3 -0.214 3.701 3.960 -0.075 0.000 0.233 20 G C -0.057 174.873 174.900 0.050 0.000 1.006 20 G CA 0.064 45.181 45.100 0.029 0.000 0.620 20 G HN 1.138 nan 8.290 nan 0.000 0.511 21 V N 0.171 120.128 119.914 0.072 0.000 2.417 21 V HA 0.637 4.713 4.120 -0.075 0.000 0.291 21 V C 0.807 176.978 176.094 0.129 0.000 1.024 21 V CA 0.291 62.649 62.300 0.097 0.000 0.861 21 V CB 1.177 33.077 31.823 0.128 0.000 0.985 21 V HN 0.629 nan 8.190 nan 0.000 0.436 22 H N 2.793 121.834 119.070 -0.048 0.000 2.713 22 H HA -0.229 4.282 4.556 -0.075 0.000 0.311 22 H C 0.692 176.012 175.328 -0.014 0.000 1.175 22 H CA 0.966 56.983 56.048 -0.051 0.000 1.143 22 H CB -0.594 29.146 29.762 -0.037 0.000 1.434 22 H HN 1.013 nan 8.280 nan 0.000 0.418 23 C N -2.171 117.164 119.300 0.058 0.000 3.680 23 C HA 0.332 4.747 4.460 -0.075 0.000 0.301 23 C C 1.734 176.756 174.990 0.053 0.000 2.566 23 C CA -0.173 58.887 59.018 0.069 0.000 1.614 23 C CB -1.127 26.662 27.740 0.081 0.000 3.388 23 C HN 0.568 nan 8.230 nan 0.000 0.384 24 M N 3.546 123.165 119.600 0.031 0.000 2.160 24 M HA 0.137 4.573 4.480 -0.075 0.000 0.264 24 M C 1.134 177.540 176.300 0.176 0.000 1.073 24 M CA 2.516 57.868 55.300 0.087 0.000 1.142 24 M CB -0.106 32.492 32.600 -0.003 0.000 1.358 24 M HN 0.641 nan 8.290 nan 0.000 0.422 25 T N -2.737 111.860 114.554 0.072 0.000 2.938 25 T HA 0.432 4.738 4.350 -0.075 0.000 0.285 25 T C 1.169 175.878 174.700 0.015 0.000 1.028 25 T CA -0.755 61.397 62.100 0.087 0.000 1.005 25 T CB 0.656 69.525 68.868 0.003 0.000 1.157 25 T HN 0.246 nan 8.240 nan 0.000 0.550 26 I N 0.298 120.857 120.570 -0.018 0.000 2.286 26 I HA -0.127 3.998 4.170 -0.075 0.000 0.248 26 I C 2.821 178.846 176.117 -0.154 0.000 1.115 26 I CA 1.621 62.740 61.300 -0.303 0.000 1.392 26 I CB -0.300 37.573 38.000 -0.212 0.000 1.065 26 I HN 0.878 nan 8.210 nan 0.000 0.418 27 E N 1.007 121.174 120.200 -0.054 0.000 2.077 27 E HA -0.252 4.054 4.350 -0.075 0.000 0.193 27 E C 1.640 178.224 176.600 -0.027 0.000 0.989 27 E CA 1.448 57.831 56.400 -0.030 0.000 0.800 27 E CB 0.115 29.802 29.700 -0.023 0.000 0.746 27 E HN 0.412 nan 8.360 nan 0.000 0.452 28 D N 0.546 120.920 120.400 -0.043 0.000 2.097 28 D HA -0.159 4.437 4.640 -0.075 0.000 0.195 28 D C 2.174 178.505 176.300 0.051 0.000 0.989 28 D CA 0.886 54.889 54.000 0.004 0.000 0.827 28 D CB -0.224 40.537 40.800 -0.066 0.000 0.966 28 D HN 0.275 nan 8.370 nan 0.000 0.456 29 L N 1.027 122.223 121.223 -0.046 0.000 2.046 29 L HA -0.153 4.142 4.340 -0.075 0.000 0.208 29 L C 2.385 179.139 176.870 -0.194 0.000 1.077 29 L CA 1.003 55.782 54.840 -0.103 0.000 0.747 29 L CB -0.342 41.634 42.059 -0.138 0.000 0.896 29 L HN -0.071 nan 8.230 nan 0.000 0.432 30 E N 0.191 120.348 120.200 -0.073 0.000 2.150 30 E HA -0.203 4.102 4.350 -0.075 0.000 0.193 30 E C 2.037 178.586 176.600 -0.084 0.000 0.985 30 E CA 0.940 57.320 56.400 -0.032 0.000 0.814 30 E CB -0.032 29.688 29.700 0.034 0.000 0.752 30 E HN 0.551 nan 8.360 nan 0.000 0.466 31 E N 0.296 120.462 120.200 -0.056 0.000 2.150 31 E HA -0.062 4.244 4.350 -0.075 0.000 0.193 31 E C 2.171 178.689 176.600 -0.136 0.000 0.985 31 E CA 0.379 56.756 56.400 -0.039 0.000 0.814 31 E CB 0.063 29.816 29.700 0.089 0.000 0.752 31 E HN 0.185 nan 8.360 nan 0.000 0.466 32 L N 0.638 121.720 121.223 -0.234 0.000 2.109 32 L HA -0.130 4.165 4.340 -0.075 0.000 0.207 32 L C 2.531 179.120 176.870 -0.467 0.000 1.086 32 L CA 0.949 55.574 54.840 -0.358 0.000 0.760 32 L CB -0.261 41.546 42.059 -0.421 0.000 0.910 32 L HN 0.037 nan 8.230 nan 0.000 0.437 33 K N 0.784 120.847 120.400 -0.562 0.000 2.057 33 K HA -0.147 4.128 4.320 -0.075 0.000 0.207 33 K C 2.027 178.551 176.600 -0.126 0.000 1.049 33 K CA 1.356 57.442 56.287 -0.335 0.000 0.931 33 K CB -0.049 32.336 32.500 -0.193 0.000 0.714 33 K HN 0.235 nan 8.250 nan 0.000 0.440 34 A N 0.852 123.607 122.820 -0.108 0.000 2.119 34 A HA -0.004 4.271 4.320 -0.075 0.000 0.217 34 A C 1.244 178.798 177.584 -0.049 0.000 1.153 34 A CA 0.836 52.842 52.037 -0.051 0.000 0.692 34 A CB -0.456 18.524 19.000 -0.033 0.000 0.799 34 A HN 0.528 nan 8.150 nan 0.000 0.458 35 S N -1.157 114.493 115.700 -0.084 0.000 2.640 35 S HA 0.187 4.613 4.470 -0.075 0.000 0.262 35 S C 0.640 175.203 174.600 -0.062 0.000 1.232 35 S CA -0.271 57.899 58.200 -0.049 0.000 0.988 35 S CB 0.287 63.473 63.200 -0.023 0.000 1.034 35 S HN 0.291 nan 8.310 nan 0.000 0.569 36 Q N 0.032 119.823 119.800 -0.015 0.000 2.403 36 Q HA 0.333 4.628 4.340 -0.075 0.000 0.203 36 Q C 0.662 176.600 176.000 -0.104 0.000 0.932 36 Q CA 0.303 56.104 55.803 -0.003 0.000 0.945 36 Q CB -0.647 28.137 28.738 0.076 0.000 1.045 36 Q HN 0.783 nan 8.270 nan 0.000 0.511 37 A N 0.344 122.885 122.820 -0.465 0.000 2.546 37 A HA 0.276 4.551 4.320 -0.075 0.000 0.243 37 A C 1.502 178.946 177.584 -0.234 0.000 1.063 37 A CA 0.667 52.232 52.037 -0.786 0.000 0.757 37 A CB 0.179 18.313 19.000 -1.444 0.000 0.991 37 A HN 0.358 nan 8.150 nan 0.000 0.503 38 G N 1.341 110.088 108.800 -0.087 0.000 2.470 38 G HA2 0.363 4.278 3.960 -0.075 0.000 0.220 38 G HA3 0.363 4.278 3.960 -0.075 0.000 0.220 38 G C 0.599 175.564 174.900 0.109 0.000 1.121 38 G CA 1.446 46.575 45.100 0.049 0.000 0.766 38 G HN 1.858 nan 8.290 nan 0.000 0.553 39 A N -1.677 121.125 122.820 -0.029 0.000 2.566 39 A HA 0.694 4.969 4.320 -0.075 0.000 0.290 39 A C -1.479 176.123 177.584 0.029 0.000 1.071 39 A CA -0.684 51.388 52.037 0.057 0.000 0.658 39 A CB 0.657 19.573 19.000 -0.140 0.000 1.285 39 A HN 0.873 nan 8.150 nan 0.000 0.427 40 Y N -1.642 118.623 120.300 -0.058 0.000 2.625 40 Y HA 0.863 5.368 4.550 -0.074 0.000 0.338 40 Y C -1.018 174.904 175.900 0.036 0.000 1.123 40 Y CA -1.493 56.564 58.100 -0.071 0.000 1.046 40 Y CB 1.185 39.635 38.460 -0.015 0.000 1.299 40 Y HN 0.893 nan 8.280 nan 0.000 0.464 41 I N 2.080 122.719 120.570 0.115 0.000 2.730 41 I HA 0.571 4.696 4.170 -0.075 0.000 0.298 41 I C -0.305 175.874 176.117 0.103 0.000 1.089 41 I CA -0.755 60.609 61.300 0.107 0.000 1.041 41 I CB 2.422 40.446 38.000 0.040 0.000 1.235 41 I HN 1.024 nan 8.210 nan 0.000 0.423 42 T N 2.356 116.911 114.554 0.001 0.000 2.849 42 T HA 0.293 4.599 4.350 -0.075 0.000 0.284 42 T C -0.044 174.493 174.700 -0.271 0.000 1.004 42 T CA -0.643 61.349 62.100 -0.181 0.000 1.021 42 T CB 1.040 69.615 68.868 -0.489 0.000 1.013 42 T HN 0.566 nan 8.240 nan 0.000 0.527 43 K N 1.592 121.764 120.400 -0.380 0.000 2.448 43 K HA 0.157 4.432 4.320 -0.075 0.000 0.278 43 K C -0.001 176.368 176.600 -0.385 0.000 1.009 43 K CA 0.173 56.282 56.287 -0.298 0.000 0.995 43 K CB -0.194 32.171 32.500 -0.226 0.000 0.917 43 K HN 0.620 nan 8.250 nan 0.000 0.481 44 S N 2.785 118.386 115.700 -0.165 0.000 2.575 44 S HA 0.045 4.471 4.470 -0.075 0.000 0.295 44 S C -0.252 174.294 174.600 -0.089 0.000 1.267 44 S CA 0.063 58.211 58.200 -0.087 0.000 1.074 44 S CB -0.224 62.972 63.200 -0.008 0.000 0.829 44 S HN 0.726 nan 8.310 nan 0.000 0.497 45 S N 2.337 118.029 115.700 -0.013 0.000 2.664 45 S HA 0.841 5.266 4.470 -0.075 0.000 0.304 45 S C -0.177 174.550 174.600 0.211 0.000 1.099 45 S CA -0.854 57.423 58.200 0.129 0.000 1.003 45 S CB 1.680 65.040 63.200 0.266 0.000 1.092 45 S HN 0.708 nan 8.310 nan 0.000 0.525 46 T N -0.833 113.852 114.554 0.219 0.000 2.930 46 T HA 0.529 4.834 4.350 -0.075 0.000 0.290 46 T C 1.166 175.990 174.700 0.206 0.000 1.052 46 T CA -1.071 61.127 62.100 0.163 0.000 1.017 46 T CB 0.730 69.657 68.868 0.099 0.000 1.137 46 T HN 0.477 nan 8.240 nan 0.000 0.511 47 L N -0.129 121.166 121.223 0.120 0.000 2.043 47 L HA -0.034 4.261 4.340 -0.075 0.000 0.212 47 L C 1.309 178.263 176.870 0.141 0.000 1.075 47 L CA 1.588 56.494 54.840 0.110 0.000 0.752 47 L CB -0.288 41.777 42.059 0.011 0.000 0.891 47 L HN 0.740 nan 8.230 nan 0.000 0.432 48 E N -0.245 120.015 120.200 0.100 0.000 2.232 48 E HA 0.191 4.497 4.350 -0.075 0.000 0.265 48 E C -0.361 176.290 176.600 0.085 0.000 1.001 48 E CA -0.723 55.726 56.400 0.082 0.000 0.870 48 E CB 1.333 31.062 29.700 0.049 0.000 1.175 48 E HN 0.002 nan 8.360 nan 0.000 0.407 49 K N 1.914 122.348 120.400 0.055 0.000 2.326 49 K HA 0.164 4.439 4.320 -0.075 0.000 0.275 49 K C -0.581 176.034 176.600 0.025 0.000 1.018 49 K CA 0.059 56.363 56.287 0.029 0.000 0.962 49 K CB 0.677 33.167 32.500 -0.017 0.000 0.953 49 K HN 0.395 nan 8.250 nan 0.000 0.475 50 R N 2.823 123.338 120.500 0.024 0.000 2.561 50 R HA 0.070 4.365 4.340 -0.075 0.000 0.297 50 R C 0.223 176.527 176.300 0.008 0.000 0.969 50 R CA -0.605 55.508 56.100 0.021 0.000 0.879 50 R CB 1.655 31.976 30.300 0.035 0.000 1.178 50 R HN 0.836 nan 8.270 nan 0.000 0.445 51 E N 1.671 121.873 120.200 0.004 0.000 2.216 51 E HA -0.000 4.305 4.350 -0.075 0.000 0.192 51 E C 0.582 177.187 176.600 0.008 0.000 0.988 51 E CA 0.944 57.343 56.400 -0.000 0.000 0.834 51 E CB 0.235 29.935 29.700 -0.001 0.000 0.772 51 E HN 0.864 nan 8.360 nan 0.000 0.479 52 G N 0.505 109.314 108.800 0.016 0.000 2.627 52 G HA2 -0.218 3.697 3.960 -0.075 0.000 0.214 52 G HA3 -0.218 3.697 3.960 -0.075 0.000 0.214 52 G C -0.610 174.304 174.900 0.023 0.000 1.331 52 G CA -0.265 44.848 45.100 0.022 0.000 0.891 52 G HN 0.238 nan 8.290 nan 0.000 0.539 53 N N 1.180 119.898 118.700 0.030 0.000 2.424 53 N HA 0.533 5.228 4.740 -0.075 0.000 0.257 53 N C -2.281 173.248 175.510 0.031 0.000 1.250 53 N CA -0.739 52.330 53.050 0.031 0.000 0.946 53 N CB 0.240 38.750 38.487 0.038 0.000 1.175 53 N HN 0.342 nan 8.380 nan 0.000 0.477 54 P HA 0.168 nan 4.420 nan 0.000 0.271 54 P C -0.410 176.911 177.300 0.035 0.000 1.218 54 P CA -0.217 62.900 63.100 0.028 0.000 0.780 54 P CB 0.599 32.314 31.700 0.025 0.000 0.901 55 L N 4.226 125.469 121.223 0.034 0.000 2.421 55 L HA 0.457 4.752 4.340 -0.075 0.000 0.263 55 L C -1.763 175.129 176.870 0.037 0.000 1.122 55 L CA -1.514 53.350 54.840 0.041 0.000 0.804 55 L CB -0.399 41.684 42.059 0.039 0.000 1.150 55 L HN 0.354 nan 8.230 nan 0.000 0.457 56 P HA 0.218 nan 4.420 nan 0.000 0.276 56 P C -0.631 176.702 177.300 0.055 0.000 1.230 56 P CA -0.430 62.700 63.100 0.051 0.000 0.776 56 P CB 0.747 32.473 31.700 0.044 0.000 0.888 57 R N 1.514 122.061 120.500 0.078 0.000 2.531 57 R HA 0.232 4.528 4.340 -0.075 0.000 0.316 57 R C -0.644 175.725 176.300 0.115 0.000 0.955 57 R CA -0.380 55.769 56.100 0.082 0.000 1.120 57 R CB 0.297 30.646 30.300 0.082 0.000 1.361 57 R HN 0.423 nan 8.270 nan 0.000 0.534 58 Y N 0.517 120.809 120.300 -0.012 0.000 2.433 58 Y HA 0.545 5.050 4.550 -0.075 0.000 0.337 58 Y C -1.792 174.067 175.900 -0.068 0.000 1.026 58 Y CA -1.052 57.016 58.100 -0.054 0.000 1.037 58 Y CB 2.248 40.665 38.460 -0.072 0.000 1.245 58 Y HN -0.163 nan 8.280 nan 0.000 0.443 59 V N 5.484 124.878 119.914 -0.867 0.000 2.733 59 V HA 0.284 4.359 4.120 -0.075 0.000 0.306 59 V C -1.032 174.616 176.094 -0.744 0.000 1.084 59 V CA -1.079 60.889 62.300 -0.554 0.000 0.905 59 V CB 1.964 33.599 31.823 -0.313 0.000 1.010 59 V HN 0.753 nan 8.190 nan 0.000 0.424 60 D N 4.217 124.405 120.400 -0.354 0.000 2.350 60 D HA 0.519 5.114 4.640 -0.075 0.000 0.249 60 D C -0.467 175.671 176.300 -0.270 0.000 1.119 60 D CA 0.281 54.151 54.000 -0.217 0.000 0.886 60 D CB 1.699 42.501 40.800 0.003 0.000 1.195 60 D HN 0.292 nan 8.370 nan 0.000 0.437 61 L N 1.200 122.267 121.223 -0.260 0.000 2.341 61 L HA 0.246 4.541 4.340 -0.075 0.000 0.267 61 L C 1.744 178.505 176.870 -0.182 0.000 1.009 61 L CA -0.792 53.864 54.840 -0.306 0.000 0.819 61 L CB 2.142 43.993 42.059 -0.347 0.000 1.323 61 L HN 0.390 nan 8.230 nan 0.000 0.425 62 E N 1.439 121.546 120.200 -0.156 0.000 2.130 62 E HA -0.179 4.126 4.350 -0.075 0.000 0.196 62 E C 1.110 177.594 176.600 -0.193 0.000 0.998 62 E CA 1.601 57.928 56.400 -0.121 0.000 0.806 62 E CB 0.118 29.777 29.700 -0.068 0.000 0.738 62 E HN 0.585 nan 8.360 nan 0.000 0.459 63 L N -0.680 120.334 121.223 -0.349 0.000 2.700 63 L HA 0.379 4.674 4.340 -0.075 0.000 0.234 63 L C 0.927 177.464 176.870 -0.554 0.000 1.156 63 L CA 0.075 54.540 54.840 -0.625 0.000 0.946 63 L CB 0.829 42.166 42.059 -1.204 0.000 1.216 63 L HN 0.330 nan 8.230 nan 0.000 0.493 64 G N -0.183 108.494 108.800 -0.204 0.000 2.458 64 G HA2 0.125 4.041 3.960 -0.075 0.000 0.066 64 G HA3 0.125 4.041 3.960 -0.075 0.000 0.066 64 G C -0.968 173.927 174.900 -0.008 0.000 0.986 64 G CA 0.264 45.365 45.100 0.002 0.000 1.131 64 G HN 0.205 nan 8.290 nan 0.000 0.453 65 S N -1.170 114.540 115.700 0.018 0.000 2.587 65 S HA 0.748 5.173 4.470 -0.075 0.000 0.269 65 S C -1.472 173.003 174.600 -0.208 0.000 1.154 65 S CA -0.087 57.986 58.200 -0.211 0.000 0.824 65 S CB 1.832 64.885 63.200 -0.246 0.000 1.118 65 S HN 1.816 nan 8.310 nan 0.000 0.462 66 I N 1.856 122.202 120.570 -0.372 0.000 2.619 66 I HA 0.738 4.863 4.170 -0.075 0.000 0.292 66 I C -1.885 174.073 176.117 -0.265 0.000 1.100 66 I CA -0.520 60.637 61.300 -0.239 0.000 1.043 66 I CB 1.885 39.773 38.000 -0.187 0.000 1.239 66 I HN 1.117 nan 8.210 nan 0.000 0.420 67 N N 3.326 121.968 118.700 -0.096 0.000 2.591 67 N HA 0.459 5.154 4.740 -0.075 0.000 0.263 67 N C -1.742 173.794 175.510 0.042 0.000 1.308 67 N CA -0.638 52.408 53.050 -0.006 0.000 0.837 67 N CB 2.233 40.795 38.487 0.127 0.000 1.548 67 N HN 0.265 nan 8.380 nan 0.000 0.493 68 S N 1.368 117.106 115.700 0.064 0.000 2.512 68 S HA 0.216 4.641 4.470 -0.075 0.000 0.161 68 S C 0.406 175.048 174.600 0.069 0.000 1.383 68 S CA -0.596 57.643 58.200 0.065 0.000 1.248 68 S CB -0.290 62.949 63.200 0.065 0.000 1.488 68 S HN 0.583 nan 8.310 nan 0.000 0.382 69 M N 1.231 120.878 119.600 0.078 0.000 2.149 69 M HA 0.113 4.548 4.480 -0.075 0.000 0.261 69 M C 1.898 178.230 176.300 0.052 0.000 1.064 69 M CA 1.826 57.170 55.300 0.072 0.000 1.102 69 M CB -1.706 30.938 32.600 0.074 0.000 1.369 69 M HN 0.962 nan 8.290 nan 0.000 0.408 70 G N 0.528 109.356 108.800 0.047 0.000 2.149 70 G HA2 -0.235 3.680 3.960 -0.075 0.000 0.235 70 G HA3 -0.235 3.680 3.960 -0.075 0.000 0.235 70 G C 0.335 175.255 174.900 0.034 0.000 1.018 70 G CA 0.133 45.255 45.100 0.037 0.000 0.728 70 G HN 0.510 nan 8.290 nan 0.000 0.508 71 L N -1.604 119.640 121.223 0.035 0.000 3.601 71 L HA -0.122 4.173 4.340 -0.075 0.000 0.469 71 L C -1.402 175.490 176.870 0.035 0.000 1.294 71 L CA 0.535 55.395 54.840 0.033 0.000 0.829 71 L CB -1.112 40.967 42.059 0.033 0.000 1.628 71 L HN 0.415 nan 8.230 nan 0.000 0.868 72 P HA 0.219 nan 4.420 nan 0.000 0.276 72 P C -0.720 176.604 177.300 0.040 0.000 1.230 72 P CA 0.142 63.258 63.100 0.028 0.000 0.776 72 P CB 1.296 33.007 31.700 0.019 0.000 0.888 73 N N 1.146 119.879 118.700 0.055 0.000 2.961 73 N HA 0.203 4.898 4.740 -0.075 0.000 0.245 73 N C -0.268 175.287 175.510 0.075 0.000 1.404 73 N CA -0.928 52.200 53.050 0.128 0.000 0.880 73 N CB 0.301 38.900 38.487 0.186 0.000 1.461 73 N HN 0.053 nan 8.380 nan 0.000 0.510 74 L N 0.336 121.571 121.223 0.021 0.000 2.627 74 L HA 0.435 4.730 4.340 -0.075 0.000 0.232 74 L C 0.777 177.544 176.870 -0.171 0.000 1.150 74 L CA 0.443 55.086 54.840 -0.328 0.000 0.917 74 L CB -1.119 40.289 42.059 -1.084 0.000 1.104 74 L HN 0.993 nan 8.230 nan 0.000 0.445 75 G N -0.823 108.051 108.800 0.123 0.000 2.719 75 G HA2 -0.289 3.626 3.960 -0.075 0.000 0.686 75 G HA3 -0.289 3.626 3.960 -0.075 0.000 0.686 75 G C -0.069 175.050 174.900 0.365 0.000 1.201 75 G CA -0.256 44.972 45.100 0.213 0.000 0.768 75 G HN 0.021 nan 8.290 nan 0.000 0.629 76 F N 1.067 121.189 119.950 0.287 0.000 2.065 76 F HA -0.131 4.351 4.527 -0.075 0.000 0.298 76 F C 2.352 178.358 175.800 0.344 0.000 1.112 76 F CA 2.754 60.978 58.000 0.374 0.000 1.212 76 F CB -0.004 39.142 39.000 0.244 0.000 0.975 76 F HN 0.535 nan 8.300 nan 0.000 0.476 77 D N -0.937 119.635 120.400 0.285 0.000 2.149 77 D HA -0.264 4.331 4.640 -0.075 0.000 0.198 77 D C 1.988 178.314 176.300 0.042 0.000 0.990 77 D CA 1.671 55.750 54.000 0.131 0.000 0.839 77 D CB -0.792 40.115 40.800 0.178 0.000 0.948 77 D HN 0.479 nan 8.370 nan 0.000 0.460 78 Y N 0.585 120.814 120.300 -0.118 0.000 2.114 78 Y HA -0.326 4.179 4.550 -0.075 0.000 0.284 78 Y C 2.131 177.860 175.900 -0.285 0.000 1.143 78 Y CA 1.665 59.611 58.100 -0.258 0.000 1.135 78 Y CB -0.584 37.597 38.460 -0.465 0.000 0.980 78 Y HN -0.065 nan 8.280 nan 0.000 0.499 79 Y N -0.662 119.663 120.300 0.043 0.000 2.200 79 Y HA -0.211 4.295 4.550 -0.074 0.000 0.290 79 Y C 2.315 178.171 175.900 -0.072 0.000 1.137 79 Y CA 1.364 59.370 58.100 -0.158 0.000 1.163 79 Y CB -1.054 37.127 38.460 -0.465 0.000 0.988 79 Y HN 0.269 nan 8.280 nan 0.000 0.518 80 L N 0.398 121.671 121.223 0.083 0.000 2.017 80 L HA -0.205 4.090 4.340 -0.075 0.000 0.208 80 L C 1.741 178.608 176.870 -0.005 0.000 1.073 80 L CA 1.980 56.831 54.840 0.018 0.000 0.745 80 L CB -0.887 40.944 42.059 -0.381 0.000 0.894 80 L HN 0.072 nan 8.230 nan 0.000 0.432 81 D N -1.485 118.891 120.400 -0.040 0.000 2.123 81 D HA -0.273 4.322 4.640 -0.075 0.000 0.196 81 D C 1.993 178.271 176.300 -0.037 0.000 0.992 81 D CA 1.798 55.775 54.000 -0.038 0.000 0.833 81 D CB -0.373 40.394 40.800 -0.055 0.000 0.954 81 D HN 0.525 nan 8.370 nan 0.000 0.455 82 Y N 1.854 122.044 120.300 -0.183 0.000 2.089 82 Y HA -0.252 4.253 4.550 -0.075 0.000 0.282 82 Y C 2.308 178.200 175.900 -0.014 0.000 1.139 82 Y CA 2.018 60.026 58.100 -0.153 0.000 1.123 82 Y CB -0.601 37.711 38.460 -0.247 0.000 0.980 82 Y HN -0.060 nan 8.280 nan 0.000 0.493 83 V N -0.821 119.047 119.914 -0.077 0.000 2.490 83 V HA -0.260 3.815 4.120 -0.075 0.000 0.250 83 V C 2.212 178.307 176.094 0.001 0.000 1.061 83 V CA 2.020 64.288 62.300 -0.055 0.000 1.064 83 V CB -1.185 30.765 31.823 0.212 0.000 0.670 83 V HN 0.511 nan 8.190 nan 0.000 0.461 84 L N -0.220 121.016 121.223 0.022 0.000 2.027 84 L HA -0.125 4.170 4.340 -0.075 0.000 0.206 84 L C 2.900 179.757 176.870 -0.022 0.000 1.074 84 L CA 2.221 57.089 54.840 0.046 0.000 0.745 84 L CB -0.521 41.563 42.059 0.042 0.000 0.898 84 L HN 0.292 nan 8.230 nan 0.000 0.433 85 K N -0.413 119.938 120.400 -0.081 0.000 2.155 85 K HA -0.093 4.182 4.320 -0.075 0.000 0.203 85 K C 1.888 178.415 176.600 -0.122 0.000 1.052 85 K CA 0.922 57.156 56.287 -0.088 0.000 0.948 85 K CB -0.140 32.309 32.500 -0.085 0.000 0.728 85 K HN 0.301 nan 8.250 nan 0.000 0.448 86 N N 1.092 119.653 118.700 -0.231 0.000 2.216 86 N HA -0.180 4.515 4.740 -0.075 0.000 0.183 86 N C 1.926 177.383 175.510 -0.089 0.000 1.017 86 N CA 0.888 53.810 53.050 -0.214 0.000 0.861 86 N CB 0.099 38.334 38.487 -0.419 0.000 0.986 86 N HN 0.295 nan 8.380 nan 0.000 0.428 87 Q N 1.434 121.200 119.800 -0.058 0.000 2.152 87 Q HA -0.150 4.145 4.340 -0.075 0.000 0.206 87 Q C 1.478 177.464 176.000 -0.023 0.000 0.985 87 Q CA 1.479 57.272 55.803 -0.017 0.000 0.863 87 Q CB 0.134 28.885 28.738 0.022 0.000 0.904 87 Q HN 0.256 nan 8.270 nan 0.000 0.422 88 K N 0.004 120.389 120.400 -0.026 0.000 2.211 88 K HA -0.141 4.134 4.320 -0.075 0.000 0.203 88 K C 1.558 178.147 176.600 -0.019 0.000 1.050 88 K CA 1.432 57.706 56.287 -0.021 0.000 0.945 88 K CB 0.086 32.575 32.500 -0.019 0.000 0.732 88 K HN 0.435 nan 8.250 nan 0.000 0.451 89 E N 0.616 120.804 120.200 -0.021 0.000 2.442 89 E HA 0.006 4.312 4.350 -0.075 0.000 0.195 89 E C -0.241 176.355 176.600 -0.006 0.000 1.030 89 E CA -0.164 56.229 56.400 -0.011 0.000 0.869 89 E CB -0.122 29.573 29.700 -0.008 0.000 0.857 89 E HN 0.154 nan 8.360 nan 0.000 0.505 90 N N 0.858 119.553 118.700 -0.008 0.000 2.686 90 N HA -0.218 4.478 4.740 -0.075 0.000 0.261 90 N C -0.118 175.396 175.510 0.007 0.000 1.001 90 N CA 0.905 53.951 53.050 -0.006 0.000 0.764 90 N CB -0.918 37.561 38.487 -0.014 0.000 0.898 90 N HN 0.384 nan 8.380 nan 0.000 0.544 91 A N -0.053 122.780 122.820 0.021 0.000 2.460 91 A HA 0.144 4.419 4.320 -0.075 0.000 0.258 91 A C 0.773 178.390 177.584 0.055 0.000 1.300 91 A CA 0.236 52.294 52.037 0.034 0.000 0.913 91 A CB 0.310 19.333 19.000 0.038 0.000 1.031 91 A HN 0.556 nan 8.150 nan 0.000 0.512 92 Q N -0.923 118.911 119.800 0.057 0.000 2.426 92 Q HA 0.433 4.729 4.340 -0.075 0.000 0.278 92 Q C -1.702 174.327 176.000 0.050 0.000 1.007 92 Q CA -0.802 55.050 55.803 0.081 0.000 0.850 92 Q CB 0.718 29.550 28.738 0.156 0.000 1.427 92 Q HN 0.251 nan 8.270 nan 0.000 0.391 93 E N 0.931 121.161 120.200 0.050 0.000 2.105 93 E HA 0.521 4.826 4.350 -0.075 0.000 0.285 93 E C -0.161 176.428 176.600 -0.019 0.000 1.055 93 E CA 0.211 56.609 56.400 -0.004 0.000 0.843 93 E CB 1.000 30.701 29.700 0.002 0.000 1.067 93 E HN 0.910 nan 8.360 nan 0.000 0.398 94 G N 4.377 113.096 108.800 -0.134 0.000 2.784 94 G HA2 -0.135 3.780 3.960 -0.075 0.000 0.686 94 G HA3 -0.135 3.780 3.960 -0.075 0.000 0.686 94 G C -2.829 172.095 174.900 0.040 0.000 1.156 94 G CA -1.206 43.746 45.100 -0.246 0.000 0.757 94 G HN 0.372 nan 8.290 nan 0.000 0.642 95 P HA 0.477 nan 4.420 nan 0.000 0.274 95 P C 0.432 177.821 177.300 0.147 0.000 1.237 95 P CA -0.359 62.761 63.100 0.034 0.000 0.793 95 P CB 0.973 32.611 31.700 -0.103 0.000 0.977 96 I N 0.640 121.256 120.570 0.076 0.000 2.764 96 I HA 0.180 4.305 4.170 -0.075 0.000 0.294 96 I C 0.416 176.701 176.117 0.280 0.000 1.045 96 I CA -0.383 60.960 61.300 0.072 0.000 1.340 96 I CB 0.162 38.183 38.000 0.036 0.000 1.436 96 I HN 0.161 nan 8.210 nan 0.000 0.567 97 F N 4.120 124.122 119.950 0.087 0.000 2.443 97 F HA 0.364 4.845 4.527 -0.076 0.000 0.335 97 F C -0.267 175.688 175.800 0.257 0.000 1.104 97 F CA -0.539 57.608 58.000 0.244 0.000 1.013 97 F CB 1.142 40.230 39.000 0.147 0.000 1.136 97 F HN 0.118 nan 8.300 nan 0.000 0.470 98 F N 2.741 122.883 119.950 0.321 0.000 2.403 98 F HA 0.443 4.924 4.527 -0.076 0.000 0.355 98 F C -0.057 175.813 175.800 0.117 0.000 1.119 98 F CA -0.760 57.303 58.000 0.105 0.000 1.007 98 F CB 1.079 39.979 39.000 -0.167 0.000 1.194 98 F HN 0.304 nan 8.300 nan 0.000 0.443 99 S N 7.266 123.109 115.700 0.238 0.000 2.525 99 S HA 0.770 5.195 4.470 -0.075 0.000 0.278 99 S C -0.485 174.262 174.600 0.244 0.000 1.234 99 S CA -0.597 57.732 58.200 0.215 0.000 1.058 99 S CB 0.256 63.503 63.200 0.078 0.000 0.983 99 S HN 0.604 nan 8.310 nan 0.000 0.495 100 I N 1.473 122.181 120.570 0.230 0.000 2.608 100 I HA 0.889 5.014 4.170 -0.075 0.000 0.295 100 I C -0.585 175.587 176.117 0.092 0.000 1.049 100 I CA -1.168 60.258 61.300 0.211 0.000 1.063 100 I CB 2.084 40.213 38.000 0.215 0.000 1.248 100 I HN 0.633 nan 8.210 nan 0.000 0.424 101 A N 4.423 127.289 122.820 0.077 0.000 3.266 101 A HA 0.678 4.953 4.320 -0.075 0.000 0.310 101 A C 0.258 177.860 177.584 0.030 0.000 1.066 101 A CA -0.289 51.770 52.037 0.036 0.000 0.839 101 A CB 0.011 19.029 19.000 0.030 0.000 1.192 101 A HN 1.072 nan 8.150 nan 0.000 0.496 102 G N 0.666 109.474 108.800 0.013 0.000 2.484 102 G HA2 0.360 4.275 3.960 -0.075 0.000 0.235 102 G HA3 0.360 4.275 3.960 -0.075 0.000 0.235 102 G C 0.838 175.737 174.900 -0.002 0.000 1.282 102 G CA -0.369 44.732 45.100 0.001 0.000 0.857 102 G HN 0.443 nan 8.290 nan 0.000 0.571 103 M N 0.894 120.495 119.600 0.002 0.000 2.630 103 M HA 0.061 4.497 4.480 -0.075 0.000 0.254 103 M C 1.084 177.380 176.300 -0.007 0.000 1.092 103 M CA 0.587 55.887 55.300 0.001 0.000 1.087 103 M CB -1.620 30.983 32.600 0.005 0.000 1.453 103 M HN 0.689 nan 8.290 nan 0.000 0.509 104 S N -2.665 113.026 115.700 -0.015 0.000 2.611 104 S HA 0.701 5.126 4.470 -0.075 0.000 0.268 104 S C 0.522 175.105 174.600 -0.027 0.000 1.156 104 S CA -0.405 57.784 58.200 -0.018 0.000 0.817 104 S CB 1.204 64.394 63.200 -0.017 0.000 1.122 104 S HN 0.074 nan 8.310 nan 0.000 0.466 105 A N 0.928 123.733 122.820 -0.025 0.000 1.933 105 A HA 0.295 4.570 4.320 -0.075 0.000 0.218 105 A C 2.278 179.841 177.584 -0.035 0.000 1.175 105 A CA 2.036 54.055 52.037 -0.030 0.000 0.628 105 A CB -1.575 17.413 19.000 -0.019 0.000 0.814 105 A HN 1.594 nan 8.150 nan 0.000 0.444 106 A N -0.431 122.369 122.820 -0.033 0.000 1.902 106 A HA -0.170 4.105 4.320 -0.075 0.000 0.217 106 A C 2.026 179.573 177.584 -0.061 0.000 1.181 106 A CA 1.764 53.776 52.037 -0.043 0.000 0.623 106 A CB -0.496 18.482 19.000 -0.037 0.000 0.818 106 A HN 0.660 nan 8.150 nan 0.000 0.443 107 E N -0.194 119.972 120.200 -0.057 0.000 2.106 107 E HA -0.193 4.112 4.350 -0.075 0.000 0.192 107 E C 1.733 178.274 176.600 -0.099 0.000 0.984 107 E CA 1.109 57.465 56.400 -0.073 0.000 0.806 107 E CB -0.107 29.566 29.700 -0.046 0.000 0.750 107 E HN 0.558 nan 8.360 nan 0.000 0.458 108 N N 0.711 119.364 118.700 -0.079 0.000 2.142 108 N HA -0.134 4.561 4.740 -0.075 0.000 0.186 108 N C 1.831 177.278 175.510 -0.105 0.000 1.023 108 N CA 0.861 53.854 53.050 -0.095 0.000 0.852 108 N CB -0.115 38.320 38.487 -0.087 0.000 0.998 108 N HN 0.241 nan 8.380 nan 0.000 0.424 109 I N 1.435 121.966 120.570 -0.065 0.000 2.226 109 I HA -0.153 3.972 4.170 -0.075 0.000 0.245 109 I C 2.319 178.383 176.117 -0.088 0.000 1.100 109 I CA 0.612 61.910 61.300 -0.002 0.000 1.374 109 I CB -1.416 36.587 38.000 0.005 0.000 1.057 109 I HN -0.002 nan 8.210 nan 0.000 0.413 110 A N 0.448 123.181 122.820 -0.144 0.000 1.902 110 A HA -0.201 4.074 4.320 -0.075 0.000 0.217 110 A C 2.384 179.792 177.584 -0.294 0.000 1.181 110 A CA 1.575 53.493 52.037 -0.200 0.000 0.623 110 A CB -0.491 18.403 19.000 -0.177 0.000 0.818 110 A HN 0.348 nan 8.150 nan 0.000 0.443 111 M N -0.865 118.516 119.600 -0.365 0.000 2.200 111 M HA -0.018 4.417 4.480 -0.075 0.000 0.265 111 M C 2.057 178.156 176.300 -0.335 0.000 1.066 111 M CA 1.093 56.001 55.300 -0.654 0.000 1.127 111 M CB -0.395 31.861 32.600 -0.573 0.000 1.379 111 M HN 0.361 nan 8.290 nan 0.000 0.420 112 L N -0.020 121.110 121.223 -0.156 0.000 2.083 112 L HA -0.211 4.084 4.340 -0.075 0.000 0.209 112 L C 2.483 179.529 176.870 0.294 0.000 1.083 112 L CA 1.121 55.947 54.840 -0.023 0.000 0.752 112 L CB -0.551 41.418 42.059 -0.149 0.000 0.899 112 L HN 0.262 nan 8.230 nan 0.000 0.433 113 K N 0.262 120.723 120.400 0.101 0.000 2.097 113 K HA -0.144 4.132 4.320 -0.075 0.000 0.205 113 K C 2.053 178.675 176.600 0.037 0.000 1.050 113 K CA 1.050 57.332 56.287 -0.009 0.000 0.938 113 K CB -0.087 32.234 32.500 -0.299 0.000 0.718 113 K HN 0.336 nan 8.250 nan 0.000 0.442 114 K N 0.848 121.238 120.400 -0.017 0.000 2.097 114 K HA -0.036 4.239 4.320 -0.075 0.000 0.205 114 K C 2.187 178.896 176.600 0.180 0.000 1.050 114 K CA 0.991 57.314 56.287 0.059 0.000 0.938 114 K CB -0.110 32.398 32.500 0.014 0.000 0.718 114 K HN 0.089 nan 8.250 nan 0.000 0.442 115 I N 0.897 121.606 120.570 0.230 0.000 2.252 115 I HA -0.268 3.858 4.170 -0.075 0.000 0.245 115 I C 2.661 178.931 176.117 0.255 0.000 1.102 115 I CA 1.026 62.472 61.300 0.243 0.000 1.385 115 I CB -0.144 38.011 38.000 0.258 0.000 1.064 115 I HN 0.158 nan 8.210 nan 0.000 0.414 116 Q N 1.446 121.423 119.800 0.294 0.000 2.084 116 Q HA -0.234 4.061 4.340 -0.075 0.000 0.202 116 Q C 1.903 177.943 176.000 0.067 0.000 0.978 116 Q CA 1.839 57.710 55.803 0.114 0.000 0.844 116 Q CB -0.090 28.790 28.738 0.236 0.000 0.898 116 Q HN 0.483 nan 8.270 nan 0.000 0.426 117 E N 0.105 120.355 120.200 0.084 0.000 2.152 117 E HA -0.039 4.266 4.350 -0.075 0.000 0.192 117 E C 0.841 177.476 176.600 0.058 0.000 0.983 117 E CA 0.562 56.993 56.400 0.051 0.000 0.818 117 E CB -0.058 29.663 29.700 0.036 0.000 0.758 117 E HN 0.422 nan 8.360 nan 0.000 0.467 118 S N 0.891 116.645 115.700 0.090 0.000 2.617 118 S HA -0.011 4.414 4.470 -0.075 0.000 0.255 118 S C 0.620 175.274 174.600 0.090 0.000 1.318 118 S CA -0.421 57.836 58.200 0.095 0.000 0.978 118 S CB 0.607 63.879 63.200 0.120 0.000 0.961 118 S HN -0.044 nan 8.310 nan 0.000 0.582 119 D N -0.348 120.106 120.400 0.091 0.000 2.328 119 D HA 0.150 4.745 4.640 -0.075 0.000 0.221 119 D C -0.079 176.280 176.300 0.098 0.000 1.072 119 D CA -0.021 54.018 54.000 0.064 0.000 0.850 119 D CB -0.397 40.427 40.800 0.040 0.000 0.922 119 D HN 0.496 nan 8.370 nan 0.000 0.516 120 F N 2.766 122.709 119.950 -0.012 0.000 2.593 120 F HA -0.089 4.392 4.527 -0.076 0.000 0.393 120 F C 1.432 177.217 175.800 -0.025 0.000 1.037 120 F CA -0.249 57.746 58.000 -0.008 0.000 1.195 120 F CB 0.604 39.605 39.000 0.001 0.000 1.034 120 F HN -0.209 nan 8.300 nan 0.000 0.552 121 S N 3.269 118.640 115.700 -0.548 0.000 2.578 121 S HA 0.395 4.820 4.470 -0.075 0.000 0.231 121 S C 0.853 174.993 174.600 -0.768 0.000 0.994 121 S CA -0.071 57.821 58.200 -0.514 0.000 0.956 121 S CB -0.364 62.674 63.200 -0.270 0.000 0.870 121 S HN 0.789 nan 8.310 nan 0.000 0.494 122 G N 1.427 109.238 108.800 -1.648 0.000 2.509 122 G HA2 0.637 4.552 3.960 -0.075 0.000 0.269 122 G HA3 0.637 4.552 3.960 -0.075 0.000 0.269 122 G C -0.399 174.080 174.900 -0.702 0.000 1.416 122 G CA -1.010 43.397 45.100 -1.156 0.000 1.052 122 G HN 0.418 nan 8.290 nan 0.000 0.542 123 I N -0.186 120.242 120.570 -0.236 0.000 2.460 123 I HA 0.319 4.444 4.170 -0.075 0.000 0.298 123 I C -0.165 176.151 176.117 0.331 0.000 0.989 123 I CA -0.385 60.868 61.300 -0.077 0.000 1.173 123 I CB 2.195 39.848 38.000 -0.577 0.000 1.338 123 I HN 0.206 nan 8.210 nan 0.000 0.456 124 T N 4.518 119.303 114.554 0.384 0.000 2.823 124 T HA 0.309 4.614 4.350 -0.075 0.000 0.279 124 T C -0.560 174.304 174.700 0.273 0.000 0.998 124 T CA -0.591 61.741 62.100 0.386 0.000 0.994 124 T CB 1.504 70.569 68.868 0.329 0.000 0.960 124 T HN 0.554 nan 8.240 nan 0.000 0.448 125 E N 2.542 122.916 120.200 0.290 0.000 2.191 125 E HA 0.445 4.750 4.350 -0.075 0.000 0.263 125 E C -1.346 175.309 176.600 0.093 0.000 0.881 125 E CA -0.863 55.665 56.400 0.214 0.000 0.757 125 E CB 0.903 30.833 29.700 0.383 0.000 1.147 125 E HN 0.324 nan 8.360 nan 0.000 0.414 126 L N 5.395 126.602 121.223 -0.026 0.000 2.260 126 L HA 0.358 4.654 4.340 -0.075 0.000 0.289 126 L C -0.755 176.102 176.870 -0.022 0.000 1.057 126 L CA -0.338 54.464 54.840 -0.063 0.000 0.811 126 L CB 0.793 42.752 42.059 -0.166 0.000 1.184 126 L HN 0.453 nan 8.230 nan 0.000 0.429 127 N N 5.454 124.157 118.700 0.004 0.000 2.439 127 N HA 0.155 4.850 4.740 -0.075 0.000 0.243 127 N C -0.153 175.348 175.510 -0.015 0.000 1.088 127 N CA -0.008 53.047 53.050 0.009 0.000 0.940 127 N CB 0.319 38.820 38.487 0.024 0.000 1.180 127 N HN 0.764 nan 8.380 nan 0.000 0.505 128 L N 2.006 123.215 121.223 -0.024 0.000 2.791 128 L HA 0.190 4.485 4.340 -0.075 0.000 0.239 128 L C 0.553 177.382 176.870 -0.069 0.000 1.203 128 L CA -0.085 54.733 54.840 -0.036 0.000 1.002 128 L CB -0.200 41.848 42.059 -0.019 0.000 1.295 128 L HN 0.538 nan 8.230 nan 0.000 0.504 129 S N -2.694 112.965 115.700 -0.069 0.000 3.093 129 S HA 0.045 4.470 4.470 -0.075 0.000 0.251 129 S C -0.002 174.554 174.600 -0.072 0.000 0.905 129 S CA -0.627 57.503 58.200 -0.117 0.000 1.124 129 S CB -0.468 62.639 63.200 -0.156 0.000 1.124 129 S HN 0.263 nan 8.310 nan 0.000 0.574 130 C N 5.308 124.587 119.300 -0.035 0.000 2.657 130 C HA 0.441 4.857 4.460 -0.075 0.000 0.404 130 C C -1.133 173.853 174.990 -0.007 0.000 1.369 130 C CA -1.001 58.012 59.018 -0.009 0.000 1.665 130 C CB 0.192 27.935 27.740 0.004 0.000 2.453 130 C HN 0.546 nan 8.230 nan 0.000 0.599 131 P HA 0.148 nan 4.420 nan 0.000 0.266 131 P C -0.045 177.281 177.300 0.042 0.000 1.381 131 P CA 0.497 63.614 63.100 0.028 0.000 0.940 131 P CB 0.034 31.762 31.700 0.046 0.000 1.435 132 N N 0.000 118.723 118.700 0.037 0.000 2.338 132 N HA 0.131 4.826 4.740 -0.075 0.000 0.251 132 N C -0.500 175.030 175.510 0.033 0.000 1.199 132 N CA -0.033 53.043 53.050 0.043 0.000 0.879 132 N CB 1.539 40.056 38.487 0.051 0.000 1.159 132 N HN -0.012 nan 8.380 nan 0.000 0.514 133 V N 2.605 122.533 119.914 0.023 0.000 2.334 133 V HA 0.324 4.399 4.120 -0.075 0.000 0.281 133 V C -2.178 173.922 176.094 0.009 0.000 1.016 133 V CA -1.834 60.476 62.300 0.017 0.000 0.832 133 V CB 1.713 33.544 31.823 0.013 0.000 0.999 133 V HN -0.077 nan 8.190 nan 0.000 0.439 134 P HA 0.153 nan 4.420 nan 0.000 0.261 134 P C 0.984 178.280 177.300 -0.007 0.000 1.183 134 P CA 1.282 64.380 63.100 -0.004 0.000 0.761 134 P CB 0.482 32.181 31.700 -0.002 0.000 0.785 135 G N 1.756 110.547 108.800 -0.015 0.000 2.153 135 G HA2 -0.207 3.708 3.960 -0.075 0.000 0.252 135 G HA3 -0.207 3.708 3.960 -0.075 0.000 0.252 135 G C -0.147 174.748 174.900 -0.009 0.000 0.994 135 G CA -0.267 44.825 45.100 -0.014 0.000 0.698 135 G HN 0.542 nan 8.290 nan 0.000 0.521 136 E N 0.783 120.980 120.200 -0.005 0.000 2.325 136 E HA 0.307 4.612 4.350 -0.075 0.000 0.248 136 E C -1.959 174.643 176.600 0.002 0.000 0.912 136 E CA -1.326 55.073 56.400 -0.002 0.000 0.782 136 E CB 2.184 31.884 29.700 -0.000 0.000 1.264 136 E HN 0.380 nan 8.360 nan 0.000 0.417 137 P HA 0.086 nan 4.420 nan 0.000 0.275 137 P C -0.495 176.812 177.300 0.011 0.000 1.270 137 P CA -0.366 62.746 63.100 0.021 0.000 0.791 137 P CB 0.971 32.687 31.700 0.025 0.000 1.089 138 Q N 0.129 119.940 119.800 0.020 0.000 2.322 138 Q HA 0.137 4.433 4.340 -0.075 0.000 0.256 138 Q C 0.942 176.906 176.000 -0.060 0.000 0.960 138 Q CA -0.557 55.203 55.803 -0.071 0.000 0.934 138 Q CB 1.282 29.877 28.738 -0.239 0.000 1.200 138 Q HN 0.276 nan 8.270 nan 0.000 0.435 139 L N 3.592 124.784 121.223 -0.052 0.000 2.013 139 L HA -0.214 4.081 4.340 -0.075 0.000 0.212 139 L C 1.909 178.780 176.870 0.002 0.000 1.073 139 L CA 2.414 57.243 54.840 -0.019 0.000 0.753 139 L CB -0.544 41.506 42.059 -0.016 0.000 0.890 139 L HN 0.830 nan 8.230 nan 0.000 0.432 140 A N -2.212 120.590 122.820 -0.029 0.000 2.225 140 A HA -0.188 4.087 4.320 -0.075 0.000 0.215 140 A C 1.507 179.213 177.584 0.202 0.000 1.164 140 A CA 1.104 53.193 52.037 0.086 0.000 0.710 140 A CB -0.860 18.170 19.000 0.049 0.000 0.780 140 A HN 0.589 nan 8.150 nan 0.000 0.473 141 Y N -0.791 119.514 120.300 0.009 0.000 2.457 141 Y HA 0.164 4.665 4.550 -0.082 0.000 0.263 141 Y C 0.469 176.090 175.900 -0.465 0.000 1.164 141 Y CA -0.800 57.198 58.100 -0.170 0.000 1.274 141 Y CB 0.342 38.740 38.460 -0.102 0.000 1.097 141 Y HN 0.276 nan 8.280 nan 0.000 0.523 142 D N -0.020 120.303 120.400 -0.128 0.000 2.479 142 D HA 0.084 4.679 4.640 -0.075 0.000 0.247 142 D C 0.639 176.909 176.300 -0.049 0.000 1.119 142 D CA -0.291 53.612 54.000 -0.161 0.000 0.922 142 D CB -0.161 40.615 40.800 -0.040 0.000 1.014 142 D HN -0.080 nan 8.370 nan 0.000 0.510 143 F N 1.381 121.368 119.950 0.061 0.000 2.147 143 F HA -0.156 4.389 4.527 0.029 0.000 0.301 143 F C 2.317 178.152 175.800 0.057 0.000 1.084 143 F CA 0.972 59.003 58.000 0.051 0.000 1.268 143 F CB -0.613 38.394 39.000 0.011 0.000 1.009 143 F HN 0.423 nan 8.300 nan 0.000 0.486 144 E N 0.223 120.548 120.200 0.208 0.000 2.028 144 E HA -0.163 4.142 4.350 -0.075 0.000 0.191 144 E C 2.399 179.066 176.600 0.112 0.000 0.988 144 E CA 1.047 57.532 56.400 0.141 0.000 0.799 144 E CB -0.228 29.530 29.700 0.096 0.000 0.755 144 E HN 0.268 nan 8.360 nan 0.000 0.447 145 A N 0.266 123.135 122.820 0.081 0.000 1.933 145 A HA -0.169 4.106 4.320 -0.075 0.000 0.218 145 A C 2.366 179.992 177.584 0.069 0.000 1.175 145 A CA 2.024 54.096 52.037 0.059 0.000 0.628 145 A CB -0.927 18.093 19.000 0.034 0.000 0.814 145 A HN 0.341 nan 8.150 nan 0.000 0.444 146 T N -0.580 114.035 114.554 0.102 0.000 2.708 146 T HA -0.157 4.149 4.350 -0.075 0.000 0.266 146 T C 1.887 176.657 174.700 0.116 0.000 1.037 146 T CA 1.606 63.770 62.100 0.107 0.000 1.146 146 T CB -0.217 68.756 68.868 0.175 0.000 0.865 146 T HN 0.748 nan 8.240 nan 0.000 0.435 147 E N 1.000 121.304 120.200 0.174 0.000 2.077 147 E HA -0.182 4.123 4.350 -0.075 0.000 0.193 147 E C 2.238 178.949 176.600 0.185 0.000 0.989 147 E CA 1.181 57.723 56.400 0.236 0.000 0.800 147 E CB -0.075 29.763 29.700 0.230 0.000 0.746 147 E HN 0.391 nan 8.360 nan 0.000 0.452 148 K N 0.162 120.636 120.400 0.123 0.000 2.063 148 K HA -0.194 4.081 4.320 -0.075 0.000 0.208 148 K C 2.257 178.885 176.600 0.047 0.000 1.048 148 K CA 1.307 57.648 56.287 0.090 0.000 0.928 148 K CB -0.177 32.364 32.500 0.068 0.000 0.713 148 K HN 0.180 nan 8.250 nan 0.000 0.442 149 L N 1.414 122.644 121.223 0.013 0.000 2.027 149 L HA -0.105 4.190 4.340 -0.075 0.000 0.206 149 L C 1.908 178.699 176.870 -0.132 0.000 1.074 149 L CA 1.537 56.350 54.840 -0.045 0.000 0.745 149 L CB -0.434 41.593 42.059 -0.054 0.000 0.898 149 L HN 0.222 nan 8.230 nan 0.000 0.433 150 L N -0.663 120.448 121.223 -0.187 0.000 2.083 150 L HA -0.225 4.071 4.340 -0.075 0.000 0.209 150 L C 2.597 179.199 176.870 -0.447 0.000 1.083 150 L CA 1.352 55.918 54.840 -0.457 0.000 0.752 150 L CB -0.629 41.020 42.059 -0.683 0.000 0.899 150 L HN 0.294 nan 8.230 nan 0.000 0.433 151 K N -0.010 120.331 120.400 -0.099 0.000 2.057 151 K HA -0.239 4.036 4.320 -0.075 0.000 0.207 151 K C 2.046 178.692 176.600 0.077 0.000 1.049 151 K CA 1.594 57.985 56.287 0.174 0.000 0.931 151 K CB -0.069 32.591 32.500 0.266 0.000 0.714 151 K HN 0.328 nan 8.250 nan 0.000 0.440 152 E N 0.809 121.016 120.200 0.012 0.000 2.107 152 E HA -0.140 4.165 4.350 -0.075 0.000 0.191 152 E C 1.909 178.471 176.600 -0.063 0.000 0.982 152 E CA 0.753 57.178 56.400 0.042 0.000 0.809 152 E CB 0.193 29.934 29.700 0.067 0.000 0.756 152 E HN -0.014 nan 8.360 nan 0.000 0.459 153 V N 0.555 120.288 119.914 -0.301 0.000 2.287 153 V HA -0.238 3.837 4.120 -0.075 0.000 0.248 153 V C 1.814 177.306 176.094 -1.004 0.000 1.053 153 V CA 1.698 63.538 62.300 -0.768 0.000 1.027 153 V CB -0.556 30.746 31.823 -0.869 0.000 0.646 153 V HN 0.316 nan 8.190 nan 0.000 0.447 154 F N 0.887 120.602 119.950 -0.392 0.000 2.802 154 F HA -0.018 4.463 4.527 -0.077 0.000 0.300 154 F C 2.317 178.045 175.800 -0.119 0.000 1.168 154 F CA 1.104 58.965 58.000 -0.233 0.000 1.433 154 F CB -1.023 37.914 39.000 -0.104 0.000 1.115 154 F HN 0.292 nan 8.300 nan 0.000 0.582 155 T N -3.260 111.303 114.554 0.016 0.000 3.113 155 T HA -0.051 4.254 4.350 -0.075 0.000 0.256 155 T C 1.164 175.979 174.700 0.192 0.000 1.131 155 T CA 0.864 63.046 62.100 0.136 0.000 1.074 155 T CB -0.611 68.365 68.868 0.180 0.000 0.944 155 T HN 0.376 nan 8.240 nan 0.000 0.516 156 F N -1.917 118.083 119.950 0.084 0.000 2.839 156 F HA 0.544 5.027 4.527 -0.073 0.000 0.355 156 F C -0.086 175.765 175.800 0.084 0.000 0.904 156 F CA -1.817 56.223 58.000 0.067 0.000 1.098 156 F CB 0.161 39.188 39.000 0.045 0.000 0.982 156 F HN 0.015 nan 8.300 nan 0.000 0.600 157 F N 3.864 123.393 119.950 -0.702 0.000 2.444 157 F HA 0.402 4.884 4.527 -0.075 0.000 0.360 157 F C 1.442 177.160 175.800 -0.136 0.000 1.106 157 F CA 0.298 58.063 58.000 -0.391 0.000 1.170 157 F CB 1.279 39.859 39.000 -0.700 0.000 1.113 157 F HN 0.241 nan 8.300 nan 0.000 0.521 158 T N 1.180 115.510 114.554 -0.373 0.000 3.023 158 T HA 0.264 4.569 4.350 -0.075 0.000 0.253 158 T C 0.615 175.145 174.700 -0.285 0.000 1.038 158 T CA -0.258 61.724 62.100 -0.197 0.000 0.962 158 T CB -0.126 68.666 68.868 -0.126 0.000 1.018 158 T HN 0.375 nan 8.240 nan 0.000 0.521 159 K N 2.119 122.116 120.400 -0.672 0.000 2.107 159 K HA 0.409 4.684 4.320 -0.075 0.000 0.251 159 K C -2.789 173.764 176.600 -0.078 0.000 1.012 159 K CA -2.229 53.795 56.287 -0.438 0.000 0.920 159 K CB 0.084 32.239 32.500 -0.574 0.000 1.033 159 K HN 0.025 nan 8.250 nan 0.000 0.478 160 P HA -0.068 nan 4.420 nan 0.000 0.261 160 P C -1.245 176.199 177.300 0.239 0.000 1.183 160 P CA 0.238 63.395 63.100 0.093 0.000 0.761 160 P CB 0.328 32.036 31.700 0.013 0.000 0.785 161 L N 3.933 125.278 121.223 0.203 0.000 2.431 161 L HA 0.824 5.119 4.340 -0.075 0.000 0.266 161 L C -0.253 176.511 176.870 -0.176 0.000 0.978 161 L CA -0.179 54.721 54.840 0.101 0.000 0.822 161 L CB 2.072 44.195 42.059 0.107 0.000 1.310 161 L HN 0.483 nan 8.230 nan 0.000 0.409 162 G N 2.675 111.175 108.800 -0.501 0.000 2.569 162 G HA2 0.673 4.588 3.960 -0.075 0.000 0.300 162 G HA3 0.673 4.588 3.960 -0.075 0.000 0.300 162 G C -1.528 173.053 174.900 -0.530 0.000 1.269 162 G CA -0.317 44.066 45.100 -1.194 0.000 0.959 162 G HN 0.974 nan 8.290 nan 0.000 0.478 163 V N -1.633 118.076 119.914 -0.341 0.000 2.604 163 V HA 0.793 4.868 4.120 -0.075 0.000 0.305 163 V C -0.580 175.520 176.094 0.009 0.000 1.043 163 V CA -1.511 60.722 62.300 -0.111 0.000 0.888 163 V CB 1.656 33.437 31.823 -0.071 0.000 0.995 163 V HN 0.604 nan 8.190 nan 0.000 0.429 164 K N 4.697 125.123 120.400 0.045 0.000 2.267 164 K HA 0.629 4.904 4.320 -0.075 0.000 0.282 164 K C -0.888 175.735 176.600 0.039 0.000 1.078 164 K CA -0.240 56.094 56.287 0.079 0.000 0.903 164 K CB 0.214 32.762 32.500 0.079 0.000 1.111 164 K HN 0.867 nan 8.250 nan 0.000 0.475 165 L N 6.686 127.942 121.223 0.054 0.000 2.344 165 L HA 0.623 4.918 4.340 -0.075 0.000 0.272 165 L C -1.895 174.948 176.870 -0.045 0.000 1.035 165 L CA -2.319 52.541 54.840 0.034 0.000 0.807 165 L CB 1.708 43.857 42.059 0.150 0.000 1.237 165 L HN 0.613 nan 8.230 nan 0.000 0.442 166 P HA 0.295 nan 4.420 nan 0.000 0.278 166 P C -2.809 174.275 177.300 -0.360 0.000 1.266 166 P CA -2.041 60.882 63.100 -0.294 0.000 0.807 166 P CB 0.444 31.776 31.700 -0.613 0.000 1.094 167 P HA 0.213 nan 4.420 nan 0.000 0.278 167 P C -1.132 175.833 177.300 -0.557 0.000 1.238 167 P CA 0.173 63.091 63.100 -0.304 0.000 0.794 167 P CB 0.348 31.922 31.700 -0.210 0.000 0.955 168 Y N 0.720 120.814 120.300 -0.343 0.000 2.487 168 Y HA 0.407 4.935 4.550 -0.037 0.000 0.337 168 Y C 0.817 176.271 175.900 -0.743 0.000 1.076 168 Y CA -0.422 57.431 58.100 -0.411 0.000 1.115 168 Y CB 1.274 39.259 38.460 -0.792 0.000 1.235 168 Y HN 0.228 nan 8.280 nan 0.000 0.468 169 F N -0.912 119.107 119.950 0.115 0.000 2.781 169 F HA 0.214 4.694 4.527 -0.079 0.000 0.322 169 F C -0.059 175.756 175.800 0.026 0.000 1.108 169 F CA -0.432 57.630 58.000 0.103 0.000 1.179 169 F CB 0.849 39.896 39.000 0.077 0.000 1.072 169 F HN 0.350 nan 8.300 nan 0.000 0.545 170 D N 0.927 121.337 120.400 0.016 0.000 2.629 170 D HA 0.290 4.885 4.640 -0.075 0.000 0.250 170 D C 1.003 177.258 176.300 -0.076 0.000 1.126 170 D CA -0.190 53.730 54.000 -0.134 0.000 0.852 170 D CB 1.962 42.440 40.800 -0.536 0.000 1.335 170 D HN 0.060 nan 8.370 nan 0.000 0.518 171 L N 2.699 123.970 121.223 0.080 0.000 2.127 171 L HA -0.160 4.135 4.340 -0.075 0.000 0.211 171 L C 2.306 179.227 176.870 0.085 0.000 1.089 171 L CA 0.824 55.778 54.840 0.189 0.000 0.757 171 L CB -0.197 41.922 42.059 0.100 0.000 0.899 171 L HN 0.369 nan 8.230 nan 0.000 0.434 172 V N -0.910 118.995 119.914 -0.016 0.000 2.626 172 V HA -0.269 3.806 4.120 -0.075 0.000 0.252 172 V C 2.228 178.320 176.094 -0.003 0.000 1.067 172 V CA 1.564 63.859 62.300 -0.008 0.000 1.081 172 V CB -0.817 31.007 31.823 0.003 0.000 0.686 172 V HN 0.513 nan 8.190 nan 0.000 0.468 173 H N -1.494 117.478 119.070 -0.164 0.000 2.389 173 H HA -0.121 4.372 4.556 -0.106 0.000 0.299 173 H C 2.250 177.226 175.328 -0.587 0.000 1.081 173 H CA 1.514 57.342 56.048 -0.366 0.000 1.345 173 H CB -0.048 29.597 29.762 -0.195 0.000 1.393 173 H HN 0.386 nan 8.280 nan 0.000 0.520 174 F N 1.264 121.074 119.950 -0.234 0.000 2.146 174 F HA -0.179 4.299 4.527 -0.081 0.000 0.298 174 F C 2.152 177.794 175.800 -0.264 0.000 1.096 174 F CA 1.021 58.776 58.000 -0.408 0.000 1.275 174 F CB -0.240 38.497 39.000 -0.438 0.000 1.008 174 F HN 0.131 nan 8.300 nan 0.000 0.480 175 D N 0.259 120.653 120.400 -0.009 0.000 2.117 175 D HA -0.148 4.447 4.640 -0.075 0.000 0.197 175 D C 2.524 178.765 176.300 -0.098 0.000 0.987 175 D CA 1.310 55.289 54.000 -0.035 0.000 0.829 175 D CB -0.422 40.359 40.800 -0.030 0.000 0.961 175 D HN 0.239 nan 8.370 nan 0.000 0.460 176 I N 0.573 121.013 120.570 -0.216 0.000 2.142 176 I HA -0.251 3.874 4.170 -0.075 0.000 0.240 176 I C 2.481 178.401 176.117 -0.328 0.000 1.078 176 I CA 0.794 61.890 61.300 -0.340 0.000 1.343 176 I CB -0.176 37.427 38.000 -0.661 0.000 1.046 176 I HN -0.021 nan 8.210 nan 0.000 0.405 177 M N 0.409 119.781 119.600 -0.379 0.000 2.117 177 M HA -0.153 4.283 4.480 -0.075 0.000 0.262 177 M C 2.596 178.959 176.300 0.105 0.000 1.065 177 M CA 1.941 57.166 55.300 -0.125 0.000 1.114 177 M CB -1.283 31.284 32.600 -0.055 0.000 1.361 177 M HN 0.309 nan 8.290 nan 0.000 0.408 178 A N -0.345 122.589 122.820 0.189 0.000 1.902 178 A HA -0.210 4.065 4.320 -0.075 0.000 0.217 178 A C 2.126 179.749 177.584 0.065 0.000 1.181 178 A CA 1.977 54.141 52.037 0.212 0.000 0.623 178 A CB -0.788 18.338 19.000 0.209 0.000 0.818 178 A HN 0.596 nan 8.150 nan 0.000 0.443 179 E N -0.196 120.005 120.200 0.002 0.000 2.077 179 E HA -0.171 4.134 4.350 -0.075 0.000 0.193 179 E C 1.881 178.443 176.600 -0.063 0.000 0.989 179 E CA 1.262 57.636 56.400 -0.043 0.000 0.800 179 E CB -0.212 29.452 29.700 -0.059 0.000 0.746 179 E HN 0.681 nan 8.360 nan 0.000 0.452 180 I N 0.766 121.318 120.570 -0.030 0.000 2.142 180 I HA -0.294 3.831 4.170 -0.075 0.000 0.240 180 I C 2.393 178.531 176.117 0.034 0.000 1.078 180 I CA 0.955 62.260 61.300 0.008 0.000 1.343 180 I CB -0.222 37.836 38.000 0.097 0.000 1.046 180 I HN 0.208 nan 8.210 nan 0.000 0.405 181 L N 0.292 121.581 121.223 0.111 0.000 2.093 181 L HA -0.167 4.129 4.340 -0.075 0.000 0.208 181 L C 2.113 179.007 176.870 0.040 0.000 1.085 181 L CA 0.973 55.923 54.840 0.183 0.000 0.755 181 L CB -0.806 41.327 42.059 0.122 0.000 0.904 181 L HN 0.299 nan 8.230 nan 0.000 0.435 182 N N 0.727 119.403 118.700 -0.040 0.000 2.430 182 N HA -0.205 4.490 4.740 -0.075 0.000 0.186 182 N C 1.775 177.165 175.510 -0.200 0.000 1.032 182 N CA 1.083 54.080 53.050 -0.088 0.000 0.893 182 N CB -0.145 38.303 38.487 -0.066 0.000 0.957 182 N HN 0.618 nan 8.380 nan 0.000 0.442 183 Q N -0.957 118.613 119.800 -0.382 0.000 2.451 183 Q HA 0.038 4.333 4.340 -0.075 0.000 0.206 183 Q C -0.448 175.139 176.000 -0.687 0.000 0.947 183 Q CA 0.438 55.905 55.803 -0.559 0.000 0.937 183 Q CB 0.034 28.331 28.738 -0.735 0.000 1.025 183 Q HN 0.064 nan 8.270 nan 0.000 0.511 184 F N 1.715 121.518 119.950 -0.245 0.000 2.507 184 F HA 0.418 4.899 4.527 -0.077 0.000 0.327 184 F C -2.092 173.381 175.800 -0.545 0.000 1.068 184 F CA -3.263 54.421 58.000 -0.526 0.000 0.965 184 F CB 1.184 39.769 39.000 -0.690 0.000 1.192 184 F HN -0.143 nan 8.300 nan 0.000 0.476 185 P HA 0.151 nan 4.420 nan 0.000 0.220 185 P C -0.426 176.733 177.300 -0.236 0.000 1.778 185 P CA 0.314 63.230 63.100 -0.307 0.000 0.912 185 P CB -0.034 31.531 31.700 -0.226 0.000 1.861 186 L N 0.424 121.546 121.223 -0.168 0.000 2.426 186 L HA 0.084 4.380 4.340 -0.075 0.000 0.271 186 L C 1.859 178.746 176.870 0.029 0.000 1.169 186 L CA 0.229 55.090 54.840 0.036 0.000 0.836 186 L CB 0.474 42.570 42.059 0.063 0.000 1.112 186 L HN 0.042 nan 8.230 nan 0.000 0.465 187 T N 1.631 116.212 114.554 0.045 0.000 2.937 187 T HA 0.023 4.328 4.350 -0.075 0.000 0.260 187 T C -0.573 174.201 174.700 0.123 0.000 1.051 187 T CA 1.015 63.141 62.100 0.042 0.000 1.141 187 T CB 0.024 68.939 68.868 0.079 0.000 0.879 187 T HN 0.616 nan 8.240 nan 0.000 0.459 188 Y N -2.115 118.230 120.300 0.075 0.000 2.779 188 Y HA 0.645 5.151 4.550 -0.074 0.000 0.340 188 Y C -2.041 173.939 175.900 0.133 0.000 1.252 188 Y CA -1.790 56.391 58.100 0.135 0.000 1.072 188 Y CB 0.840 39.483 38.460 0.305 0.000 1.343 188 Y HN -0.284 nan 8.280 nan 0.000 0.450 189 V N 2.604 122.751 119.914 0.389 0.000 2.588 189 V HA 0.439 4.515 4.120 -0.075 0.000 0.304 189 V C -1.128 175.189 176.094 0.372 0.000 1.042 189 V CA -0.764 61.650 62.300 0.189 0.000 0.877 189 V CB 1.742 33.517 31.823 -0.080 0.000 0.996 189 V HN 0.759 nan 8.190 nan 0.000 0.425 190 N N 2.869 121.759 118.700 0.316 0.000 2.511 190 N HA 0.384 5.079 4.740 -0.075 0.000 0.249 190 N C -0.969 174.647 175.510 0.177 0.000 0.971 190 N CA -0.073 53.140 53.050 0.271 0.000 0.938 190 N CB 1.632 40.311 38.487 0.321 0.000 1.131 190 N HN 0.602 nan 8.380 nan 0.000 0.505 191 S N 1.805 117.618 115.700 0.188 0.000 2.478 191 S HA 0.651 5.076 4.470 -0.075 0.000 0.312 191 S C -0.151 174.562 174.600 0.188 0.000 1.094 191 S CA -0.676 57.655 58.200 0.219 0.000 1.081 191 S CB 1.260 64.672 63.200 0.353 0.000 1.007 191 S HN 0.444 nan 8.310 nan 0.000 0.475 192 V N 1.138 121.147 119.914 0.158 0.000 3.141 192 V HA 0.693 4.768 4.120 -0.075 0.000 0.312 192 V C -0.231 175.916 176.094 0.089 0.000 1.157 192 V CA -1.119 61.256 62.300 0.126 0.000 1.041 192 V CB 1.824 33.717 31.823 0.117 0.000 1.071 192 V HN 0.694 nan 8.190 nan 0.000 0.441 193 N N 0.906 119.640 118.700 0.057 0.000 2.364 193 N HA 0.313 5.009 4.740 -0.075 0.000 0.264 193 N C 0.320 175.869 175.510 0.065 0.000 1.263 193 N CA 0.393 53.471 53.050 0.048 0.000 0.959 193 N CB 1.539 40.033 38.487 0.012 0.000 1.204 193 N HN 1.136 nan 8.380 nan 0.000 0.550 194 S N 0.139 115.880 115.700 0.068 0.000 2.573 194 S HA 0.157 4.582 4.470 -0.075 0.000 0.277 194 S C 0.842 175.504 174.600 0.104 0.000 1.346 194 S CA -0.535 57.716 58.200 0.085 0.000 1.034 194 S CB 0.070 63.314 63.200 0.074 0.000 0.879 194 S HN 0.416 nan 8.310 nan 0.000 0.528 195 I N 2.618 123.265 120.570 0.129 0.000 2.581 195 I HA 0.123 4.248 4.170 -0.075 0.000 0.285 195 I C 1.450 177.644 176.117 0.128 0.000 1.129 195 I CA -0.019 61.387 61.300 0.177 0.000 1.397 195 I CB -0.461 37.649 38.000 0.184 0.000 1.399 195 I HN 0.911 nan 8.210 nan 0.000 0.537 196 G N 5.429 114.326 108.800 0.161 0.000 2.491 196 G HA2 -0.049 3.866 3.960 -0.075 0.000 0.238 196 G HA3 -0.049 3.866 3.960 -0.075 0.000 0.238 196 G C 0.498 175.472 174.900 0.123 0.000 1.277 196 G CA -0.322 44.860 45.100 0.137 0.000 0.851 196 G HN 0.868 nan 8.290 nan 0.000 0.573 197 N N -0.076 118.704 118.700 0.135 0.000 2.686 197 N HA -0.154 4.541 4.740 -0.075 0.000 0.261 197 N C 0.837 176.447 175.510 0.167 0.000 1.001 197 N CA 1.126 54.303 53.050 0.213 0.000 0.764 197 N CB -0.787 37.852 38.487 0.253 0.000 0.898 197 N HN 0.890 nan 8.380 nan 0.000 0.544 198 G N -0.481 108.333 108.800 0.025 0.000 2.535 198 G HA2 0.667 4.582 3.960 -0.075 0.000 0.303 198 G HA3 0.667 4.582 3.960 -0.075 0.000 0.303 198 G C -0.388 174.365 174.900 -0.244 0.000 1.237 198 G CA -0.455 44.583 45.100 -0.104 0.000 0.986 198 G HN 0.246 nan 8.290 nan 0.000 0.494 199 L N -0.944 120.097 121.223 -0.303 0.000 2.455 199 L HA 0.759 5.054 4.340 -0.075 0.000 0.264 199 L C -1.814 174.952 176.870 -0.174 0.000 0.968 199 L CA -0.895 53.719 54.840 -0.377 0.000 0.827 199 L CB 2.025 43.686 42.059 -0.664 0.000 1.317 199 L HN 0.447 nan 8.230 nan 0.000 0.407 200 F N 5.145 124.954 119.950 -0.236 0.000 2.532 200 F HA 0.791 5.273 4.527 -0.076 0.000 0.321 200 F C -0.943 174.781 175.800 -0.127 0.000 1.089 200 F CA -0.614 57.290 58.000 -0.159 0.000 0.926 200 F CB 1.480 40.406 39.000 -0.124 0.000 1.168 200 F HN 0.338 nan 8.300 nan 0.000 0.459 201 I N 4.142 124.221 120.570 -0.818 0.000 2.545 201 I HA 0.241 4.367 4.170 -0.075 0.000 0.292 201 I C -1.224 174.617 176.117 -0.460 0.000 1.040 201 I CA -0.923 60.102 61.300 -0.458 0.000 1.068 201 I CB 1.934 39.731 38.000 -0.339 0.000 1.251 201 I HN 0.427 nan 8.210 nan 0.000 0.424 202 D N 8.218 128.527 120.400 -0.151 0.000 2.411 202 D HA 0.188 4.783 4.640 -0.075 0.000 0.225 202 D C -1.554 174.697 176.300 -0.080 0.000 1.156 202 D CA -2.126 51.843 54.000 -0.053 0.000 0.874 202 D CB 1.548 42.365 40.800 0.028 0.000 1.034 202 D HN 0.243 nan 8.370 nan 0.000 0.502 203 P HA -0.167 nan 4.420 nan 0.000 0.218 203 P C 1.062 178.336 177.300 -0.043 0.000 1.148 203 P CA 0.787 63.839 63.100 -0.080 0.000 0.822 203 P CB 0.742 32.393 31.700 -0.082 0.000 0.784 204 E N 1.094 121.279 120.200 -0.025 0.000 2.028 204 E HA -0.086 4.220 4.350 -0.075 0.000 0.191 204 E C 2.123 178.717 176.600 -0.011 0.000 0.988 204 E CA 1.698 58.091 56.400 -0.012 0.000 0.799 204 E CB -1.201 28.499 29.700 -0.000 0.000 0.755 204 E HN 0.136 nan 8.360 nan 0.000 0.447 205 A N 0.069 122.885 122.820 -0.007 0.000 2.206 205 A HA 0.020 4.295 4.320 -0.075 0.000 0.211 205 A C 0.234 177.811 177.584 -0.012 0.000 1.158 205 A CA 0.874 52.908 52.037 -0.004 0.000 0.761 205 A CB -0.431 18.572 19.000 0.005 0.000 0.801 205 A HN 0.393 nan 8.150 nan 0.000 0.473 206 E N -0.186 119.999 120.200 -0.025 0.000 2.389 206 E HA -0.176 4.129 4.350 -0.075 0.000 0.243 206 E C -0.041 176.541 176.600 -0.030 0.000 1.154 206 E CA 0.452 56.832 56.400 -0.033 0.000 0.723 206 E CB -1.964 27.721 29.700 -0.024 0.000 1.261 206 E HN 0.845 nan 8.360 nan 0.000 0.390 207 S N -2.156 113.525 115.700 -0.031 0.000 2.671 207 S HA 0.741 5.166 4.470 -0.075 0.000 0.277 207 S C 0.229 174.813 174.600 -0.025 0.000 1.165 207 S CA -0.640 57.548 58.200 -0.020 0.000 0.822 207 S CB 1.807 65.007 63.200 -0.001 0.000 1.150 207 S HN 0.499 nan 8.310 nan 0.000 0.479 208 V N -0.142 119.765 119.914 -0.012 0.000 3.385 208 V HA 0.607 4.682 4.120 -0.075 0.000 0.301 208 V C 1.359 177.475 176.094 0.037 0.000 1.082 208 V CA 0.227 62.525 62.300 -0.004 0.000 1.085 208 V CB 0.655 32.479 31.823 0.002 0.000 1.152 208 V HN 1.558 nan 8.190 nan 0.000 0.465 209 V N -0.493 119.462 119.914 0.069 0.000 3.643 209 V HA 0.442 4.518 4.120 -0.075 0.000 0.280 209 V C 0.611 176.727 176.094 0.037 0.000 1.351 209 V CA 0.628 62.973 62.300 0.075 0.000 1.073 209 V CB -0.973 30.931 31.823 0.135 0.000 0.863 209 V HN 0.872 nan 8.190 nan 0.000 0.436 210 I N -2.786 117.804 120.570 0.033 0.000 2.689 210 I HA 0.576 4.702 4.170 -0.075 0.000 0.299 210 I C 0.890 177.034 176.117 0.044 0.000 1.059 210 I CA -0.909 60.410 61.300 0.031 0.000 1.055 210 I CB 2.354 40.366 38.000 0.021 0.000 1.243 210 I HN -0.069 nan 8.210 nan 0.000 0.425 211 K N 3.320 123.746 120.400 0.044 0.000 2.076 211 K HA 0.218 4.493 4.320 -0.075 0.000 0.204 211 K C -1.413 175.218 176.600 0.051 0.000 1.051 211 K CA 0.371 56.684 56.287 0.045 0.000 0.949 211 K CB -0.724 31.799 32.500 0.037 0.000 0.726 211 K HN 0.626 nan 8.250 nan 0.000 0.443 212 P HA 0.026 nan 4.420 nan 0.000 0.274 212 P C -1.167 176.179 177.300 0.077 0.000 1.246 212 P CA 0.274 63.407 63.100 0.055 0.000 0.795 212 P CB 0.633 32.362 31.700 0.049 0.000 1.006 213 K N 0.866 121.303 120.400 0.061 0.000 3.071 213 K HA -0.218 4.057 4.320 -0.075 0.000 0.262 213 K C -0.089 176.596 176.600 0.142 0.000 0.977 213 K CA 0.896 57.221 56.287 0.063 0.000 0.721 213 K CB -1.777 30.766 32.500 0.072 0.000 1.293 213 K HN 0.545 nan 8.250 nan 0.000 0.475 214 D N -1.744 118.731 120.400 0.125 0.000 2.882 214 D HA -0.244 4.352 4.640 -0.075 0.000 0.229 214 D C 0.957 177.416 176.300 0.264 0.000 1.167 214 D CA 1.813 55.920 54.000 0.177 0.000 0.759 214 D CB -1.262 39.641 40.800 0.171 0.000 1.088 214 D HN 0.872 nan 8.370 nan 0.000 0.425 215 G N -1.124 107.795 108.800 0.198 0.000 2.195 215 G HA2 -0.324 3.591 3.960 -0.075 0.000 0.246 215 G HA3 -0.324 3.591 3.960 -0.075 0.000 0.246 215 G C 0.194 175.144 174.900 0.083 0.000 0.984 215 G CA 0.044 45.210 45.100 0.110 0.000 0.633 215 G HN 0.321 nan 8.290 nan 0.000 0.525 216 F N 1.647 121.598 119.950 0.002 0.000 2.456 216 F HA 0.573 5.055 4.527 -0.076 0.000 0.358 216 F C 1.129 176.929 175.800 0.000 0.000 1.095 216 F CA 0.653 58.652 58.000 -0.002 0.000 1.216 216 F CB 1.546 40.544 39.000 -0.003 0.000 1.125 216 F HN 0.370 nan 8.300 nan 0.000 0.549 217 G N 0.913 109.782 108.800 0.114 0.000 2.660 217 G HA2 0.513 4.429 3.960 -0.075 0.000 0.290 217 G HA3 0.513 4.429 3.960 -0.075 0.000 0.290 217 G C -0.866 174.059 174.900 0.042 0.000 1.432 217 G CA -0.640 44.502 45.100 0.071 0.000 0.807 217 G HN 0.832 nan 8.290 nan 0.000 0.485 218 G N -0.348 108.477 108.800 0.041 0.000 2.406 218 G HA2 0.461 4.376 3.960 -0.075 0.000 0.251 218 G HA3 0.461 4.376 3.960 -0.075 0.000 0.251 218 G C -0.056 174.848 174.900 0.007 0.000 1.271 218 G CA -0.258 44.866 45.100 0.040 0.000 0.859 218 G HN 0.440 nan 8.290 nan 0.000 0.540 219 I N 1.813 122.386 120.570 0.005 0.000 2.353 219 I HA 0.540 4.665 4.170 -0.075 0.000 0.293 219 I C 0.868 177.019 176.117 0.057 0.000 0.992 219 I CA -0.321 60.966 61.300 -0.022 0.000 1.268 219 I CB 0.855 38.791 38.000 -0.107 0.000 1.387 219 I HN 0.543 nan 8.210 nan 0.000 0.478 220 G N 2.400 111.252 108.800 0.086 0.000 2.730 220 G HA2 0.748 4.663 3.960 -0.075 0.000 0.289 220 G HA3 0.748 4.663 3.960 -0.075 0.000 0.289 220 G C -0.290 174.711 174.900 0.169 0.000 1.341 220 G CA -0.214 44.960 45.100 0.124 0.000 0.932 220 G HN 1.031 nan 8.290 nan 0.000 0.481 221 G N -0.964 107.918 108.800 0.137 0.000 2.512 221 G HA2 0.310 4.225 3.960 -0.075 0.000 0.210 221 G HA3 0.310 4.225 3.960 -0.075 0.000 0.210 221 G C 1.330 176.291 174.900 0.102 0.000 1.295 221 G CA 0.868 46.030 45.100 0.103 0.000 0.934 221 G HN 1.964 nan 8.290 nan 0.000 0.554 222 A N -1.417 121.412 122.820 0.016 0.000 1.986 222 A HA 0.028 4.303 4.320 -0.075 0.000 0.220 222 A C 2.087 179.702 177.584 0.051 0.000 1.171 222 A CA 2.786 54.818 52.037 -0.009 0.000 0.640 222 A CB -0.680 18.257 19.000 -0.105 0.000 0.811 222 A HN 1.124 nan 8.150 nan 0.000 0.451 223 Y N 0.183 120.509 120.300 0.044 0.000 2.193 223 Y HA -0.213 4.292 4.550 -0.075 0.000 0.285 223 Y C 2.136 178.083 175.900 0.078 0.000 1.166 223 Y CA 1.701 59.834 58.100 0.055 0.000 1.181 223 Y CB -0.409 38.080 38.460 0.048 0.000 0.976 223 Y HN 0.571 nan 8.280 nan 0.000 0.520 224 I N -2.647 118.079 120.570 0.261 0.000 3.956 224 I HA 0.158 4.284 4.170 -0.075 0.000 0.333 224 I C 1.916 178.134 176.117 0.167 0.000 1.302 224 I CA 0.306 61.729 61.300 0.206 0.000 1.122 224 I CB -0.129 37.987 38.000 0.194 0.000 1.013 224 I HN -0.063 nan 8.210 nan 0.000 0.405 225 K N 2.130 122.616 120.400 0.144 0.000 2.063 225 K HA -0.065 4.211 4.320 -0.075 0.000 0.208 225 K C -0.572 176.070 176.600 0.070 0.000 1.048 225 K CA 1.868 58.225 56.287 0.116 0.000 0.928 225 K CB -0.812 31.746 32.500 0.096 0.000 0.713 225 K HN 0.307 nan 8.250 nan 0.000 0.442 226 P HA -0.107 nan 4.420 nan 0.000 0.215 226 P C 0.857 178.202 177.300 0.074 0.000 1.153 226 P CA 1.465 64.604 63.100 0.065 0.000 0.853 226 P CB 0.051 31.804 31.700 0.088 0.000 0.788 227 T N -0.964 113.661 114.554 0.118 0.000 2.812 227 T HA -0.052 4.254 4.350 -0.075 0.000 0.264 227 T C 1.873 176.621 174.700 0.081 0.000 1.042 227 T CA 1.440 63.606 62.100 0.111 0.000 1.140 227 T CB -0.828 68.145 68.868 0.175 0.000 0.870 227 T HN 0.020 nan 8.240 nan 0.000 0.445 228 A N 1.320 124.204 122.820 0.108 0.000 1.898 228 A HA 0.049 4.324 4.320 -0.075 0.000 0.216 228 A C 2.276 179.906 177.584 0.076 0.000 1.181 228 A CA 1.106 53.233 52.037 0.149 0.000 0.620 228 A CB -0.830 18.316 19.000 0.243 0.000 0.819 228 A HN 0.456 nan 8.150 nan 0.000 0.442 229 L N -0.773 120.405 121.223 -0.075 0.000 2.083 229 L HA -0.200 4.095 4.340 -0.075 0.000 0.209 229 L C 3.096 179.913 176.870 -0.089 0.000 1.083 229 L CA 1.032 55.749 54.840 -0.204 0.000 0.752 229 L CB -0.568 41.354 42.059 -0.228 0.000 0.899 229 L HN 0.451 nan 8.230 nan 0.000 0.433 230 A N 0.084 122.881 122.820 -0.039 0.000 1.902 230 A HA -0.212 4.063 4.320 -0.075 0.000 0.217 230 A C 2.095 179.609 177.584 -0.116 0.000 1.181 230 A CA 1.808 53.809 52.037 -0.060 0.000 0.623 230 A CB -0.624 18.378 19.000 0.004 0.000 0.818 230 A HN 0.470 nan 8.150 nan 0.000 0.443 231 N N -0.010 118.719 118.700 0.048 0.000 2.142 231 N HA -0.120 4.575 4.740 -0.075 0.000 0.186 231 N C 1.781 177.411 175.510 0.200 0.000 1.023 231 N CA 1.626 54.789 53.050 0.190 0.000 0.852 231 N CB -0.216 38.515 38.487 0.407 0.000 0.998 231 N HN 0.284 nan 8.380 nan 0.000 0.424 232 V N 1.641 121.664 119.914 0.182 0.000 2.261 232 V HA -0.220 3.855 4.120 -0.075 0.000 0.246 232 V C 2.515 178.683 176.094 0.123 0.000 1.047 232 V CA 1.551 63.973 62.300 0.204 0.000 1.015 232 V CB -0.430 31.491 31.823 0.163 0.000 0.642 232 V HN 0.200 nan 8.190 nan 0.000 0.446 233 R N 0.902 121.396 120.500 -0.009 0.000 2.073 233 R HA -0.079 4.216 4.340 -0.075 0.000 0.234 233 R C 2.179 178.432 176.300 -0.078 0.000 1.134 233 R CA 1.942 58.023 56.100 -0.031 0.000 0.952 233 R CB -1.063 29.183 30.300 -0.091 0.000 0.850 233 R HN 0.443 nan 8.270 nan 0.000 0.433 234 A N -0.576 122.042 122.820 -0.336 0.000 1.908 234 A HA -0.126 4.149 4.320 -0.075 0.000 0.218 234 A C 2.049 179.366 177.584 -0.446 0.000 1.181 234 A CA 1.524 53.170 52.037 -0.651 0.000 0.627 234 A CB -0.750 17.218 19.000 -1.720 0.000 0.818 234 A HN 0.381 nan 8.150 nan 0.000 0.445 235 F N -2.195 117.669 119.950 -0.143 0.000 2.293 235 F HA -0.012 4.464 4.527 -0.085 0.000 0.297 235 F C 2.079 177.921 175.800 0.071 0.000 1.089 235 F CA 0.740 58.764 58.000 0.039 0.000 1.377 235 F CB -0.763 38.334 39.000 0.162 0.000 1.051 235 F HN 0.429 nan 8.300 nan 0.000 0.511 236 Y N 1.245 121.626 120.300 0.135 0.000 2.224 236 Y HA -0.237 4.268 4.550 -0.074 0.000 0.289 236 Y C 2.559 178.479 175.900 0.033 0.000 1.146 236 Y CA 1.963 60.109 58.100 0.077 0.000 1.182 236 Y CB -0.829 37.638 38.460 0.012 0.000 0.983 236 Y HN 0.085 nan 8.280 nan 0.000 0.524 237 T N -2.739 111.785 114.554 -0.051 0.000 3.129 237 T HA 0.180 4.485 4.350 -0.075 0.000 0.251 237 T C 1.468 176.105 174.700 -0.104 0.000 1.117 237 T CA 0.316 62.333 62.100 -0.139 0.000 1.034 237 T CB -0.047 68.780 68.868 -0.068 0.000 0.968 237 T HN 0.359 nan 8.240 nan 0.000 0.526 238 R N -0.460 120.014 120.500 -0.043 0.000 2.412 238 R HA 0.432 4.728 4.340 -0.075 0.000 0.212 238 R C 0.126 176.451 176.300 0.041 0.000 0.878 238 R CA -0.205 55.896 56.100 0.003 0.000 1.022 238 R CB 0.370 30.690 30.300 0.033 0.000 1.265 238 R HN 0.313 nan 8.270 nan 0.000 0.620 239 L N 3.472 124.742 121.223 0.078 0.000 2.397 239 L HA 0.181 4.477 4.340 -0.075 0.000 0.271 239 L C 0.264 177.131 176.870 -0.006 0.000 1.148 239 L CA -0.426 54.457 54.840 0.072 0.000 0.825 239 L CB 0.730 42.863 42.059 0.123 0.000 1.117 239 L HN 0.084 nan 8.230 nan 0.000 0.456 240 K N 3.148 123.543 120.400 -0.010 0.000 2.414 240 K HA 0.124 4.399 4.320 -0.075 0.000 0.272 240 K C -1.875 174.710 176.600 -0.025 0.000 0.993 240 K CA -1.192 55.075 56.287 -0.033 0.000 0.964 240 K CB 0.278 32.756 32.500 -0.037 0.000 0.925 240 K HN 0.307 nan 8.250 nan 0.000 0.487 241 P HA -0.193 nan 4.420 nan 0.000 0.220 241 P C 0.217 177.520 177.300 0.004 0.000 1.144 241 P CA 1.349 64.439 63.100 -0.016 0.000 0.800 241 P CB 0.206 31.892 31.700 -0.023 0.000 0.772 242 E N 0.017 120.211 120.200 -0.010 0.000 2.204 242 E HA -0.016 4.289 4.350 -0.075 0.000 0.194 242 E C 0.983 177.583 176.600 0.001 0.000 0.989 242 E CA 0.557 56.948 56.400 -0.015 0.000 0.824 242 E CB -0.530 29.150 29.700 -0.032 0.000 0.756 242 E HN 0.393 nan 8.360 nan 0.000 0.477 243 I N 2.146 122.730 120.570 0.024 0.000 2.291 243 I HA 0.084 4.209 4.170 -0.075 0.000 0.290 243 I C 0.394 176.587 176.117 0.126 0.000 1.050 243 I CA -0.368 60.969 61.300 0.062 0.000 1.245 243 I CB 0.648 38.682 38.000 0.056 0.000 1.405 243 I HN 0.002 nan 8.210 nan 0.000 0.478 244 Q N 5.402 125.295 119.800 0.155 0.000 2.308 244 Q HA 0.612 4.907 4.340 -0.075 0.000 0.207 244 Q C -0.598 175.636 176.000 0.391 0.000 1.035 244 Q CA -0.497 55.464 55.803 0.264 0.000 1.008 244 Q CB 1.850 30.719 28.738 0.218 0.000 1.168 244 Q HN 0.537 nan 8.270 nan 0.000 0.565 245 I N 0.646 121.470 120.570 0.423 0.000 2.647 245 I HA 0.406 4.531 4.170 -0.075 0.000 0.295 245 I C -0.857 175.383 176.117 0.206 0.000 1.078 245 I CA -0.674 60.833 61.300 0.345 0.000 1.048 245 I CB 1.916 40.094 38.000 0.297 0.000 1.239 245 I HN 0.388 nan 8.210 nan 0.000 0.421 246 I N 3.685 124.322 120.570 0.112 0.000 2.378 246 I HA 0.404 4.530 4.170 -0.075 0.000 0.291 246 I C 0.421 176.522 176.117 -0.026 0.000 0.992 246 I CA -0.462 60.764 61.300 -0.124 0.000 1.154 246 I CB 1.832 39.672 38.000 -0.267 0.000 1.315 246 I HN 0.633 nan 8.210 nan 0.000 0.448 247 G N 3.936 112.681 108.800 -0.092 0.000 2.325 247 G HA2 0.599 4.514 3.960 -0.075 0.000 0.298 247 G HA3 0.599 4.514 3.960 -0.075 0.000 0.298 247 G C -0.569 174.165 174.900 -0.276 0.000 1.134 247 G CA -0.080 44.978 45.100 -0.070 0.000 0.876 247 G HN 0.521 nan 8.290 nan 0.000 0.452 248 T N 0.062 114.542 114.554 -0.123 0.000 2.971 248 T HA 0.746 5.051 4.350 -0.075 0.000 0.304 248 T C -0.065 174.662 174.700 0.045 0.000 1.038 248 T CA 0.192 62.234 62.100 -0.096 0.000 1.007 248 T CB 1.850 70.712 68.868 -0.011 0.000 1.055 248 T HN 1.677 nan 8.240 nan 0.000 0.451 249 G N 0.567 109.399 108.800 0.052 0.000 2.952 249 G HA2 0.450 4.365 3.960 -0.075 0.000 0.431 249 G HA3 0.450 4.365 3.960 -0.075 0.000 0.431 249 G C 0.570 175.607 174.900 0.228 0.000 1.325 249 G CA 0.020 45.218 45.100 0.164 0.000 1.146 249 G HN 1.553 nan 8.290 nan 0.000 0.581 250 G N 0.360 109.254 108.800 0.157 0.000 2.179 250 G HA2 -0.225 3.690 3.960 -0.075 0.000 0.257 250 G HA3 -0.225 3.690 3.960 -0.075 0.000 0.257 250 G C 0.558 175.543 174.900 0.141 0.000 1.010 250 G CA 0.632 45.818 45.100 0.143 0.000 0.736 250 G HN 1.502 nan 8.290 nan 0.000 0.513 251 I N 0.219 120.860 120.570 0.118 0.000 2.337 251 I HA 0.327 4.453 4.170 -0.075 0.000 0.291 251 I C 1.146 177.293 176.117 0.049 0.000 1.046 251 I CA 0.277 61.642 61.300 0.110 0.000 1.324 251 I CB 1.296 39.341 38.000 0.076 0.000 1.409 251 I HN 0.342 nan 8.210 nan 0.000 0.494 252 E N 3.509 123.734 120.200 0.041 0.000 2.550 252 E HA 0.038 4.343 4.350 -0.075 0.000 0.206 252 E C 0.237 176.817 176.600 -0.033 0.000 0.845 252 E CA 0.178 56.568 56.400 -0.016 0.000 1.461 252 E CB 0.823 30.516 29.700 -0.011 0.000 1.452 252 E HN 0.723 nan 8.360 nan 0.000 0.780 253 T N -3.396 111.166 114.554 0.012 0.000 2.940 253 T HA 0.516 4.821 4.350 -0.075 0.000 0.288 253 T C 1.195 175.931 174.700 0.059 0.000 1.045 253 T CA -0.241 61.863 62.100 0.006 0.000 1.018 253 T CB 1.395 70.270 68.868 0.012 0.000 1.151 253 T HN 0.000 nan 8.240 nan 0.000 0.529 254 G N -0.643 108.187 108.800 0.049 0.000 2.448 254 G HA2 -0.181 3.734 3.960 -0.075 0.000 0.219 254 G HA3 -0.181 3.734 3.960 -0.075 0.000 0.219 254 G C 1.263 176.269 174.900 0.176 0.000 1.127 254 G CA 0.938 46.114 45.100 0.127 0.000 0.766 254 G HN 0.837 nan 8.290 nan 0.000 0.552 255 Q N 0.159 120.026 119.800 0.111 0.000 2.079 255 Q HA -0.122 4.173 4.340 -0.075 0.000 0.200 255 Q C 1.866 177.998 176.000 0.219 0.000 0.974 255 Q CA 1.489 57.374 55.803 0.136 0.000 0.840 255 Q CB -0.066 28.709 28.738 0.062 0.000 0.898 255 Q HN 0.366 nan 8.270 nan 0.000 0.430 256 D N 0.250 120.761 120.400 0.185 0.000 2.117 256 D HA -0.139 4.456 4.640 -0.075 0.000 0.197 256 D C 1.712 178.199 176.300 0.312 0.000 0.987 256 D CA 1.288 55.418 54.000 0.216 0.000 0.829 256 D CB -0.201 40.712 40.800 0.188 0.000 0.961 256 D HN 0.382 nan 8.370 nan 0.000 0.460 257 A N 0.740 123.757 122.820 0.329 0.000 1.877 257 A HA -0.178 4.097 4.320 -0.075 0.000 0.216 257 A C 2.103 179.896 177.584 0.348 0.000 1.186 257 A CA 0.996 53.253 52.037 0.366 0.000 0.620 257 A CB -1.046 18.272 19.000 0.529 0.000 0.822 257 A HN 0.216 nan 8.150 nan 0.000 0.443 258 F N 1.033 121.104 119.950 0.201 0.000 2.126 258 F HA -0.196 4.287 4.527 -0.073 0.000 0.299 258 F C 2.179 178.074 175.800 0.159 0.000 1.096 258 F CA 2.272 60.372 58.000 0.167 0.000 1.255 258 F CB -0.348 38.668 39.000 0.026 0.000 0.997 258 F HN 0.390 nan 8.300 nan 0.000 0.479 259 E N -1.118 119.166 120.200 0.141 0.000 2.051 259 E HA -0.246 4.059 4.350 -0.075 0.000 0.192 259 E C 2.257 178.802 176.600 -0.093 0.000 0.991 259 E CA 1.383 57.770 56.400 -0.022 0.000 0.799 259 E CB -0.421 29.295 29.700 0.026 0.000 0.748 259 E HN 0.526 nan 8.360 nan 0.000 0.449 260 H N 0.456 119.515 119.070 -0.018 0.000 2.319 260 H HA -0.108 4.402 4.556 -0.076 0.000 0.299 260 H C 2.360 177.613 175.328 -0.126 0.000 1.092 260 H CA 1.244 57.263 56.048 -0.048 0.000 1.302 260 H CB -0.103 29.656 29.762 -0.006 0.000 1.373 260 H HN 0.151 nan 8.280 nan 0.000 0.497 261 L N -0.014 121.225 121.223 0.026 0.000 2.046 261 L HA -0.193 4.102 4.340 -0.075 0.000 0.208 261 L C 2.617 179.310 176.870 -0.294 0.000 1.077 261 L CA 0.434 55.221 54.840 -0.088 0.000 0.747 261 L CB -0.353 41.736 42.059 0.050 0.000 0.896 261 L HN 0.138 nan 8.230 nan 0.000 0.432 262 L N -0.637 120.427 121.223 -0.264 0.000 2.131 262 L HA -0.222 4.073 4.340 -0.075 0.000 0.210 262 L C 2.408 179.057 176.870 -0.367 0.000 1.092 262 L CA 1.586 56.234 54.840 -0.319 0.000 0.759 262 L CB -0.549 41.286 42.059 -0.374 0.000 0.903 262 L HN 0.312 nan 8.230 nan 0.000 0.435 263 C N -0.857 118.241 119.300 -0.337 0.000 2.464 263 C HA 0.349 4.765 4.460 -0.075 0.000 0.278 263 C C 1.922 176.545 174.990 -0.613 0.000 1.375 263 C CA 0.637 59.454 59.018 -0.335 0.000 1.761 263 C CB -0.935 26.677 27.740 -0.213 0.000 1.944 263 C HN 0.822 nan 8.230 nan 0.000 0.509 264 G N -1.023 107.291 108.800 -0.810 0.000 2.370 264 G HA2 0.158 4.073 3.960 -0.075 0.000 0.174 264 G HA3 0.158 4.073 3.960 -0.075 0.000 0.174 264 G C 0.088 174.733 174.900 -0.425 0.000 1.002 264 G CA 0.059 44.362 45.100 -1.328 0.000 0.730 264 G HN 0.716 nan 8.290 nan 0.000 0.497 265 A N 0.265 122.984 122.820 -0.168 0.000 2.445 265 A HA 0.690 4.966 4.320 -0.075 0.000 0.242 265 A C 1.305 178.951 177.584 0.105 0.000 1.075 265 A CA 1.507 53.565 52.037 0.034 0.000 0.777 265 A CB 0.560 19.582 19.000 0.036 0.000 1.013 265 A HN 0.472 nan 8.150 nan 0.000 0.493 266 T N 1.519 116.111 114.554 0.064 0.000 3.071 266 T HA 0.196 4.501 4.350 -0.075 0.000 0.239 266 T C 0.672 175.211 174.700 -0.269 0.000 0.997 266 T CA 0.435 62.517 62.100 -0.029 0.000 1.134 266 T CB -0.051 68.896 68.868 0.130 0.000 0.928 266 T HN 0.567 nan 8.240 nan 0.000 0.453 267 M N 1.482 120.792 119.600 -0.483 0.000 2.537 267 M HA 0.557 4.992 4.480 -0.075 0.000 0.324 267 M C -1.071 174.944 176.300 -0.475 0.000 1.187 267 M CA -0.821 54.084 55.300 -0.658 0.000 0.993 267 M CB 1.450 33.381 32.600 -1.116 0.000 1.666 267 M HN 0.071 nan 8.290 nan 0.000 0.461 268 L N 1.671 122.623 121.223 -0.453 0.000 2.385 268 L HA 0.498 4.793 4.340 -0.075 0.000 0.273 268 L C -0.425 176.335 176.870 -0.184 0.000 0.990 268 L CA -0.627 54.021 54.840 -0.319 0.000 0.821 268 L CB 2.078 43.945 42.059 -0.320 0.000 1.279 268 L HN 0.596 nan 8.230 nan 0.000 0.412 269 Q N 3.706 123.413 119.800 -0.154 0.000 2.309 269 Q HA 0.662 4.957 4.340 -0.075 0.000 0.264 269 Q C -1.111 174.893 176.000 0.008 0.000 1.008 269 Q CA -0.689 55.079 55.803 -0.058 0.000 0.853 269 Q CB 3.276 31.954 28.738 -0.099 0.000 1.314 269 Q HN 0.519 nan 8.270 nan 0.000 0.448 270 I N 1.013 121.629 120.570 0.075 0.000 2.389 270 I HA 0.368 4.493 4.170 -0.075 0.000 0.288 270 I C 0.533 176.674 176.117 0.040 0.000 0.999 270 I CA -0.354 60.967 61.300 0.034 0.000 1.129 270 I CB 1.735 39.708 38.000 -0.045 0.000 1.288 270 I HN 0.831 nan 8.210 nan 0.000 0.444 271 G N 2.812 111.639 108.800 0.045 0.000 2.534 271 G HA2 0.008 3.923 3.960 -0.075 0.000 0.224 271 G HA3 0.008 3.923 3.960 -0.075 0.000 0.224 271 G C 1.059 176.017 174.900 0.095 0.000 1.822 271 G CA 0.472 45.618 45.100 0.077 0.000 0.805 271 G HN 0.452 nan 8.290 nan 0.000 0.649 272 T N 2.185 116.802 114.554 0.103 0.000 2.620 272 T HA -0.205 4.100 4.350 -0.075 0.000 0.267 272 T C 2.673 177.433 174.700 0.100 0.000 1.044 272 T CA 2.387 64.561 62.100 0.122 0.000 1.161 272 T CB -0.589 68.337 68.868 0.097 0.000 0.862 272 T HN 0.423 nan 8.240 nan 0.000 0.438 273 A N 0.830 123.672 122.820 0.036 0.000 1.933 273 A HA -0.011 4.264 4.320 -0.075 0.000 0.218 273 A C 2.247 179.800 177.584 -0.052 0.000 1.175 273 A CA 1.443 53.470 52.037 -0.015 0.000 0.628 273 A CB -0.682 18.284 19.000 -0.057 0.000 0.814 273 A HN 0.441 nan 8.150 nan 0.000 0.444 274 L N -1.136 120.046 121.223 -0.069 0.000 2.109 274 L HA -0.121 4.174 4.340 -0.075 0.000 0.207 274 L C 2.293 179.155 176.870 -0.015 0.000 1.086 274 L CA 2.450 57.213 54.840 -0.128 0.000 0.760 274 L CB -0.802 41.176 42.059 -0.134 0.000 0.910 274 L HN 0.592 nan 8.230 nan 0.000 0.437 275 H N 0.358 119.407 119.070 -0.036 0.000 2.353 275 H HA -0.141 4.370 4.556 -0.075 0.000 0.300 275 H C 1.930 177.236 175.328 -0.037 0.000 1.090 275 H CA 2.013 58.032 56.048 -0.048 0.000 1.327 275 H CB 0.340 30.038 29.762 -0.105 0.000 1.383 275 H HN 0.418 nan 8.280 nan 0.000 0.508 276 K N -0.052 120.457 120.400 0.181 0.000 2.116 276 K HA -0.061 4.215 4.320 -0.075 0.000 0.203 276 K C 2.162 178.777 176.600 0.025 0.000 1.052 276 K CA 1.012 57.372 56.287 0.121 0.000 0.952 276 K CB 0.275 32.830 32.500 0.092 0.000 0.729 276 K HN 0.319 nan 8.250 nan 0.000 0.446 277 E N -0.109 120.077 120.200 -0.023 0.000 2.251 277 E HA 0.050 4.355 4.350 -0.075 0.000 0.194 277 E C 0.207 176.758 176.600 -0.081 0.000 0.964 277 E CA 0.406 56.767 56.400 -0.064 0.000 0.868 277 E CB 0.571 30.206 29.700 -0.108 0.000 0.828 277 E HN 0.295 nan 8.360 nan 0.000 0.481 278 G N 0.461 109.204 108.800 -0.094 0.000 2.707 278 G HA2 -0.172 3.743 3.960 -0.075 0.000 0.686 278 G HA3 -0.172 3.743 3.960 -0.075 0.000 0.686 278 G C -2.185 172.591 174.900 -0.207 0.000 1.315 278 G CA -0.430 44.608 45.100 -0.103 0.000 0.832 278 G HN 0.008 nan 8.290 nan 0.000 0.573 279 P HA -0.039 nan 4.420 nan 0.000 0.222 279 P C 2.015 179.295 177.300 -0.034 0.000 1.142 279 P CA 2.438 65.464 63.100 -0.124 0.000 0.788 279 P CB -0.001 31.607 31.700 -0.155 0.000 0.767 280 A N -0.687 122.081 122.820 -0.087 0.000 2.125 280 A HA -0.166 4.109 4.320 -0.075 0.000 0.219 280 A C 2.080 179.588 177.584 -0.128 0.000 1.156 280 A CA 0.839 52.836 52.037 -0.067 0.000 0.671 280 A CB -1.583 17.379 19.000 -0.062 0.000 0.794 280 A HN 0.239 nan 8.150 nan 0.000 0.459 281 I N -1.502 118.911 120.570 -0.261 0.000 2.264 281 I HA -0.266 3.859 4.170 -0.075 0.000 0.248 281 I C 1.991 177.858 176.117 -0.417 0.000 1.111 281 I CA 1.564 62.641 61.300 -0.371 0.000 1.382 281 I CB -0.149 37.545 38.000 -0.510 0.000 1.060 281 I HN 0.343 nan 8.210 nan 0.000 0.418 282 F N 1.253 121.091 119.950 -0.187 0.000 2.126 282 F HA -0.270 4.211 4.527 -0.076 0.000 0.299 282 F C 2.250 177.930 175.800 -0.200 0.000 1.096 282 F CA 2.030 59.894 58.000 -0.227 0.000 1.255 282 F CB -1.055 37.867 39.000 -0.131 0.000 0.997 282 F HN 0.220 nan 8.300 nan 0.000 0.479 283 D N -0.142 120.281 120.400 0.038 0.000 2.117 283 D HA -0.178 4.417 4.640 -0.075 0.000 0.197 283 D C 2.397 178.667 176.300 -0.049 0.000 0.987 283 D CA 1.218 55.222 54.000 0.006 0.000 0.829 283 D CB -0.104 40.701 40.800 0.007 0.000 0.961 283 D HN 0.116 nan 8.370 nan 0.000 0.460 284 R N 0.100 120.545 120.500 -0.093 0.000 2.070 284 R HA -0.098 4.197 4.340 -0.075 0.000 0.232 284 R C 2.560 178.780 176.300 -0.134 0.000 1.138 284 R CA 1.438 57.475 56.100 -0.104 0.000 0.936 284 R CB -0.642 29.587 30.300 -0.119 0.000 0.839 284 R HN 0.321 nan 8.270 nan 0.000 0.429 285 I N 0.618 121.044 120.570 -0.239 0.000 2.361 285 I HA -0.246 3.879 4.170 -0.075 0.000 0.251 285 I C 2.021 177.982 176.117 -0.260 0.000 1.133 285 I CA 1.163 62.277 61.300 -0.309 0.000 1.413 285 I CB 0.030 37.695 38.000 -0.558 0.000 1.073 285 I HN 0.345 nan 8.210 nan 0.000 0.424 286 I N 0.761 121.187 120.570 -0.239 0.000 2.179 286 I HA -0.345 3.780 4.170 -0.075 0.000 0.242 286 I C 2.400 178.561 176.117 0.073 0.000 1.088 286 I CA 1.569 62.883 61.300 0.023 0.000 1.357 286 I CB -0.323 37.730 38.000 0.088 0.000 1.051 286 I HN 0.168 nan 8.210 nan 0.000 0.409 287 K N 0.426 120.836 120.400 0.017 0.000 2.097 287 K HA -0.178 4.097 4.320 -0.075 0.000 0.205 287 K C 1.981 178.592 176.600 0.018 0.000 1.050 287 K CA 1.277 57.578 56.287 0.023 0.000 0.938 287 K CB -0.104 32.397 32.500 0.001 0.000 0.718 287 K HN 0.348 nan 8.250 nan 0.000 0.442 288 E N 0.680 120.879 120.200 -0.002 0.000 2.077 288 E HA -0.200 4.105 4.350 -0.075 0.000 0.193 288 E C 1.940 178.557 176.600 0.029 0.000 0.989 288 E CA 0.855 57.253 56.400 -0.003 0.000 0.800 288 E CB -0.028 29.660 29.700 -0.020 0.000 0.746 288 E HN 0.097 nan 8.360 nan 0.000 0.452 289 L N 1.591 122.875 121.223 0.101 0.000 2.056 289 L HA -0.154 4.141 4.340 -0.075 0.000 0.207 289 L C 1.806 178.753 176.870 0.128 0.000 1.078 289 L CA 1.794 56.737 54.840 0.172 0.000 0.749 289 L CB -0.211 42.064 42.059 0.360 0.000 0.901 289 L HN 0.028 nan 8.230 nan 0.000 0.433 290 E N -0.736 119.540 120.200 0.127 0.000 2.153 290 E HA -0.271 4.035 4.350 -0.075 0.000 0.194 290 E C 1.959 178.583 176.600 0.041 0.000 0.988 290 E CA 1.100 57.563 56.400 0.105 0.000 0.811 290 E CB -0.063 29.697 29.700 0.100 0.000 0.746 290 E HN 0.489 nan 8.360 nan 0.000 0.466 291 E N 1.409 121.614 120.200 0.008 0.000 2.106 291 E HA -0.141 4.164 4.350 -0.075 0.000 0.192 291 E C 1.820 178.369 176.600 -0.085 0.000 0.984 291 E CA 0.955 57.335 56.400 -0.032 0.000 0.806 291 E CB -0.186 29.492 29.700 -0.036 0.000 0.750 291 E HN 0.257 nan 8.360 nan 0.000 0.458 292 I N -0.132 120.366 120.570 -0.120 0.000 2.226 292 I HA -0.275 3.850 4.170 -0.075 0.000 0.245 292 I C 2.484 178.434 176.117 -0.278 0.000 1.100 292 I CA 1.172 62.315 61.300 -0.261 0.000 1.374 292 I CB -0.254 37.508 38.000 -0.398 0.000 1.057 292 I HN 0.205 nan 8.210 nan 0.000 0.413 293 M N 0.099 119.622 119.600 -0.128 0.000 2.117 293 M HA -0.196 4.239 4.480 -0.075 0.000 0.262 293 M C 2.033 178.299 176.300 -0.057 0.000 1.065 293 M CA 1.639 56.935 55.300 -0.006 0.000 1.114 293 M CB -0.524 32.196 32.600 0.200 0.000 1.361 293 M HN 0.248 nan 8.290 nan 0.000 0.408 294 N N 0.040 118.716 118.700 -0.040 0.000 2.120 294 N HA -0.154 4.541 4.740 -0.075 0.000 0.188 294 N C 1.728 177.176 175.510 -0.104 0.000 1.024 294 N CA 1.168 54.192 53.050 -0.044 0.000 0.852 294 N CB -0.359 38.115 38.487 -0.023 0.000 1.003 294 N HN 0.388 nan 8.380 nan 0.000 0.424 295 Q N 0.899 120.613 119.800 -0.143 0.000 2.124 295 Q HA -0.031 4.264 4.340 -0.075 0.000 0.202 295 Q C 1.400 177.264 176.000 -0.227 0.000 0.977 295 Q CA 1.118 56.824 55.803 -0.162 0.000 0.850 295 Q CB -0.136 28.501 28.738 -0.168 0.000 0.901 295 Q HN 0.418 nan 8.270 nan 0.000 0.429 296 K N -0.880 119.308 120.400 -0.354 0.000 2.444 296 K HA 0.110 4.385 4.320 -0.075 0.000 0.193 296 K C 0.755 177.007 176.600 -0.581 0.000 1.024 296 K CA 0.481 56.432 56.287 -0.561 0.000 1.077 296 K CB 0.401 32.340 32.500 -0.936 0.000 0.833 296 K HN 0.329 nan 8.250 nan 0.000 0.517 297 G N 1.107 109.717 108.800 -0.316 0.000 2.147 297 G HA2 -0.252 3.663 3.960 -0.075 0.000 0.244 297 G HA3 -0.252 3.663 3.960 -0.075 0.000 0.244 297 G C -0.566 174.345 174.900 0.017 0.000 1.005 297 G CA -0.162 44.858 45.100 -0.135 0.000 0.713 297 G HN 0.147 nan 8.290 nan 0.000 0.515 298 Y N -0.084 120.258 120.300 0.071 0.000 2.308 298 Y HA 0.534 5.040 4.550 -0.074 0.000 0.329 298 Y C 1.444 177.426 175.900 0.138 0.000 1.111 298 Y CA -0.972 57.214 58.100 0.144 0.000 1.179 298 Y CB 1.290 39.892 38.460 0.238 0.000 1.201 298 Y HN 0.235 nan 8.280 nan 0.000 0.483 299 Q N 1.121 121.104 119.800 0.305 0.000 2.246 299 Q HA 0.184 4.479 4.340 -0.075 0.000 0.222 299 Q C -0.328 175.780 176.000 0.179 0.000 0.851 299 Q CA 0.139 56.060 55.803 0.198 0.000 0.945 299 Q CB 0.789 29.609 28.738 0.137 0.000 1.122 299 Q HN 0.694 nan 8.270 nan 0.000 0.508 300 S N -1.804 114.015 115.700 0.199 0.000 2.550 300 S HA 0.370 4.795 4.470 -0.075 0.000 0.270 300 S C 0.421 175.070 174.600 0.081 0.000 1.145 300 S CA -0.736 57.537 58.200 0.122 0.000 0.852 300 S CB 0.580 63.810 63.200 0.052 0.000 1.119 300 S HN 0.140 nan 8.310 nan 0.000 0.465 301 I N 1.411 121.958 120.570 -0.039 0.000 2.423 301 I HA -0.156 3.969 4.170 -0.075 0.000 0.254 301 I C 2.735 178.484 176.117 -0.613 0.000 1.151 301 I CA 1.558 62.611 61.300 -0.412 0.000 1.421 301 I CB -0.609 37.210 38.000 -0.301 0.000 1.079 301 I HN 0.885 nan 8.210 nan 0.000 0.431 302 A N 0.243 122.889 122.820 -0.289 0.000 2.125 302 A HA -0.207 4.068 4.320 -0.075 0.000 0.219 302 A C 1.795 179.259 177.584 -0.201 0.000 1.156 302 A CA 1.584 53.491 52.037 -0.217 0.000 0.671 302 A CB -0.448 18.483 19.000 -0.115 0.000 0.794 302 A HN 0.352 nan 8.150 nan 0.000 0.459 303 D N -0.932 119.345 120.400 -0.205 0.000 2.310 303 D HA -0.064 4.531 4.640 -0.075 0.000 0.212 303 D C 1.012 177.142 176.300 -0.284 0.000 0.965 303 D CA 1.500 55.381 54.000 -0.198 0.000 0.879 303 D CB -0.102 40.580 40.800 -0.196 0.000 0.921 303 D HN 0.763 nan 8.370 nan 0.000 0.510 304 F N -2.358 117.356 119.950 -0.395 0.000 2.925 304 F HA 0.208 4.690 4.527 -0.075 0.000 0.355 304 F C 0.462 176.124 175.800 -0.230 0.000 1.073 304 F CA -0.777 57.018 58.000 -0.341 0.000 1.127 304 F CB -0.783 37.975 39.000 -0.402 0.000 1.123 304 F HN -0.180 nan 8.300 nan 0.000 0.551 305 H N 2.572 121.209 119.070 -0.723 0.000 3.157 305 H HA 0.257 4.768 4.556 -0.075 0.000 0.299 305 H C 1.424 176.560 175.328 -0.319 0.000 0.961 305 H CA 1.678 57.400 56.048 -0.543 0.000 1.428 305 H CB 0.571 30.056 29.762 -0.462 0.000 1.459 305 H HN 0.752 nan 8.280 nan 0.000 0.566 306 G N 4.980 113.229 108.800 -0.917 0.000 2.175 306 G HA2 -0.322 3.593 3.960 -0.075 0.000 0.265 306 G HA3 -0.322 3.593 3.960 -0.075 0.000 0.265 306 G C 0.903 175.636 174.900 -0.280 0.000 0.979 306 G CA 0.622 45.244 45.100 -0.797 0.000 0.663 306 G HN 0.682 nan 8.290 nan 0.000 0.533 307 K N -0.319 119.969 120.400 -0.187 0.000 2.551 307 K HA 0.308 4.583 4.320 -0.075 0.000 0.204 307 K C 0.909 177.483 176.600 -0.042 0.000 1.033 307 K CA -0.518 55.733 56.287 -0.059 0.000 1.187 307 K CB 0.270 32.766 32.500 -0.008 0.000 0.900 307 K HN 0.376 nan 8.250 nan 0.000 0.499 308 L N 2.267 123.437 121.223 -0.088 0.000 2.559 308 L HA -0.063 4.232 4.340 -0.075 0.000 0.274 308 L C -0.379 176.481 176.870 -0.016 0.000 1.205 308 L CA 0.748 55.552 54.840 -0.060 0.000 0.907 308 L CB 0.110 42.114 42.059 -0.091 0.000 1.153 308 L HN 0.021 nan 8.230 nan 0.000 0.490 309 K N 3.802 124.204 120.400 0.004 0.000 2.143 309 K HA 0.464 4.739 4.320 -0.075 0.000 0.272 309 K C -0.065 176.541 176.600 0.009 0.000 1.001 309 K CA -0.627 55.669 56.287 0.015 0.000 0.915 309 K CB 1.088 33.606 32.500 0.029 0.000 1.047 309 K HN 0.661 nan 8.250 nan 0.000 0.458 310 S N 1.576 117.282 115.700 0.009 0.000 2.687 310 S HA 0.416 4.841 4.470 -0.075 0.000 0.283 310 S C 0.252 174.858 174.600 0.010 0.000 1.170 310 S CA -0.857 57.346 58.200 0.005 0.000 1.008 310 S CB 0.703 63.904 63.200 0.002 0.000 1.026 310 S HN 0.340 nan 8.310 nan 0.000 0.541 311 L N 0.000 121.228 121.223 0.008 0.000 2.949 311 L HA 0.000 4.295 4.340 -0.075 0.000 0.249 311 L CA 0.000 54.846 54.840 0.010 0.000 0.813 311 L CB 0.000 42.065 42.059 0.010 0.000 0.961 311 L HN 0.000 nan 8.230 nan 0.000 0.502