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 3abh_1_B DATA FIRST_RESID 16 DATA SEQUENCE DSFWEVGNYK RTVKRIDDGH RLCSDLXNCL HERARIEKAY AQQLTEWARR DATA SEQUENCE WRQLVEKGPQ YGTVEKAWXA FXSEAERVSE LHLEVKASLX NDDFEKIKNW DATA SEQUENCE QKEAFHKQXX GGFKETKEAE DGFRKAQKPW AKKLKEVEAA KKAHHAACKE DATA SEQUENCE EKLAISREAN SKADPSLNPE QLKKLQDKIE KCKQDVLKTK EKYEKSLKEL DATA SEQUENCE DQGTPQYXEN XEQVFEQCQQ FEEKRLRFFR EVLLEVQKHL DLSNVAGYKA DATA SEQUENCE IYHDLEQSIR AADAVEDLRW FRANHGPGXA XNWPQFEE 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 16 D HA 0.000 nan 4.640 nan 0.000 0.175 16 D C 0.000 176.324 176.300 0.040 0.000 2.045 16 D CA 0.000 54.016 54.000 0.026 0.000 0.868 16 D CB 0.000 40.815 40.800 0.025 0.000 0.688 17 S N 0.125 115.866 115.700 0.068 0.000 2.565 17 S HA 0.288 4.771 4.470 0.022 0.000 0.276 17 S C 1.010 175.648 174.600 0.064 0.000 1.326 17 S CA -0.538 57.727 58.200 0.109 0.000 1.045 17 S CB 0.330 63.641 63.200 0.184 0.000 0.918 17 S HN 0.176 nan 8.310 nan 0.000 0.505 18 F N 4.395 124.252 119.950 -0.155 0.000 2.115 18 F HA -0.147 4.393 4.527 0.022 0.000 0.300 18 F C 1.135 176.707 175.800 -0.381 0.000 1.092 18 F CA 1.865 59.640 58.000 -0.376 0.000 1.245 18 F CB -0.484 38.112 39.000 -0.675 0.000 0.995 18 F HN 0.779 nan 8.300 nan 0.000 0.481 19 W N 1.210 122.422 121.300 -0.146 0.000 2.611 19 W HA -0.013 4.661 4.660 0.022 0.000 0.251 19 W C 1.077 177.523 176.519 -0.123 0.000 1.265 19 W CA 0.060 57.279 57.345 -0.211 0.000 1.295 19 W CB -0.570 28.852 29.460 -0.064 0.000 1.129 19 W HN -0.152 nan 8.180 nan 0.000 0.630 20 E N 0.565 120.815 120.200 0.084 0.000 2.398 20 E HA 0.035 4.398 4.350 0.022 0.000 0.263 20 E C 0.203 176.842 176.600 0.065 0.000 1.046 20 E CA -0.130 56.340 56.400 0.117 0.000 0.908 20 E CB 1.252 30.992 29.700 0.066 0.000 0.963 20 E HN -0.268 nan 8.360 nan 0.000 0.431 21 V N 2.251 122.263 119.914 0.163 0.000 2.509 21 V HA 0.104 4.237 4.120 0.022 0.000 0.297 21 V C 1.557 177.647 176.094 -0.006 0.000 1.014 21 V CA 1.688 64.074 62.300 0.143 0.000 1.127 21 V CB -0.021 31.900 31.823 0.163 0.000 0.925 21 V HN 1.013 nan 8.190 nan 0.000 0.480 22 G N 4.150 112.906 108.800 -0.072 0.000 2.234 22 G HA2 -0.339 3.634 3.960 0.022 0.000 0.260 22 G HA3 -0.339 3.634 3.960 0.022 0.000 0.260 22 G C 0.758 175.267 174.900 -0.651 0.000 0.987 22 G CA 0.587 45.425 45.100 -0.438 0.000 0.625 22 G HN 0.702 nan 8.290 nan 0.000 0.532 23 N N -0.011 118.451 118.700 -0.396 0.000 2.573 23 N HA -0.013 4.740 4.740 0.022 0.000 0.187 23 N C 1.850 177.141 175.510 -0.365 0.000 1.107 23 N CA 1.093 53.948 53.050 -0.325 0.000 0.918 23 N CB -0.250 38.117 38.487 -0.200 0.000 0.966 23 N HN 0.828 nan 8.380 nan 0.000 0.448 24 Y N 0.175 120.221 120.300 -0.424 0.000 2.571 24 Y HA 0.109 4.672 4.550 0.022 0.000 0.294 24 Y C 1.560 177.324 175.900 -0.225 0.000 1.141 24 Y CA 0.220 57.989 58.100 -0.552 0.000 1.308 24 Y CB -0.389 37.353 38.460 -1.196 0.000 1.002 24 Y HN -0.155 nan 8.280 nan 0.000 0.551 25 K N 0.495 120.619 120.400 -0.460 0.000 2.211 25 K HA -0.189 4.144 4.320 0.022 0.000 0.204 25 K C 2.215 178.837 176.600 0.038 0.000 1.047 25 K CA 1.132 57.330 56.287 -0.149 0.000 0.935 25 K CB -0.164 32.181 32.500 -0.258 0.000 0.728 25 K HN 0.232 nan 8.250 nan 0.000 0.452 26 R N 0.919 121.435 120.500 0.027 0.000 2.075 26 R HA -0.079 4.274 4.340 0.022 0.000 0.232 26 R C 1.800 178.193 176.300 0.156 0.000 1.126 26 R CA 1.639 57.788 56.100 0.080 0.000 0.963 26 R CB -0.497 29.843 30.300 0.067 0.000 0.858 26 R HN 0.138 nan 8.270 nan 0.000 0.435 27 T N 0.592 115.286 114.554 0.233 0.000 2.821 27 T HA -0.064 4.299 4.350 0.022 0.000 0.267 27 T C 1.877 176.770 174.700 0.322 0.000 1.046 27 T CA 1.311 63.600 62.100 0.315 0.000 1.139 27 T CB -0.086 69.088 68.868 0.510 0.000 0.871 27 T HN 0.017 nan 8.240 nan 0.000 0.454 28 V N 1.615 121.753 119.914 0.375 0.000 2.427 28 V HA -0.122 4.012 4.120 0.022 0.000 0.248 28 V C 2.466 178.708 176.094 0.247 0.000 1.051 28 V CA 1.463 63.972 62.300 0.350 0.000 1.048 28 V CB -0.512 31.556 31.823 0.408 0.000 0.666 28 V HN 0.449 nan 8.190 nan 0.000 0.456 29 K N 0.582 121.101 120.400 0.197 0.000 2.097 29 K HA -0.224 4.109 4.320 0.022 0.000 0.206 29 K C 2.334 179.028 176.600 0.157 0.000 1.049 29 K CA 1.533 57.913 56.287 0.155 0.000 0.933 29 K CB -0.190 32.376 32.500 0.110 0.000 0.717 29 K HN 0.312 nan 8.250 nan 0.000 0.442 30 R N 0.741 121.336 120.500 0.158 0.000 2.200 30 R HA -0.112 4.241 4.340 0.022 0.000 0.234 30 R C 1.993 178.405 176.300 0.187 0.000 1.127 30 R CA 1.267 57.451 56.100 0.139 0.000 0.989 30 R CB -0.182 30.189 30.300 0.119 0.000 0.869 30 R HN 0.291 nan 8.270 nan 0.000 0.459 31 I N 0.429 121.150 120.570 0.251 0.000 2.193 31 I HA -0.244 3.939 4.170 0.022 0.000 0.240 31 I C 1.562 177.873 176.117 0.323 0.000 1.084 31 I CA 1.189 62.713 61.300 0.374 0.000 1.365 31 I CB -0.336 37.877 38.000 0.355 0.000 1.064 31 I HN 0.121 nan 8.210 nan 0.000 0.410 32 D N 0.892 121.441 120.400 0.248 0.000 2.178 32 D HA -0.166 4.487 4.640 0.022 0.000 0.201 32 D C 1.712 178.076 176.300 0.108 0.000 0.980 32 D CA 1.161 55.285 54.000 0.207 0.000 0.842 32 D CB -0.353 40.590 40.800 0.238 0.000 0.948 32 D HN 0.299 nan 8.370 nan 0.000 0.472 33 D N 0.192 120.660 120.400 0.113 0.000 2.144 33 D HA -0.079 4.574 4.640 0.022 0.000 0.200 33 D C 2.181 178.503 176.300 0.038 0.000 0.978 33 D CA 1.109 55.152 54.000 0.073 0.000 0.833 33 D CB -0.548 40.292 40.800 0.067 0.000 0.961 33 D HN 0.257 nan 8.370 nan 0.000 0.470 34 G N -0.090 108.755 108.800 0.075 0.000 2.422 34 G HA2 -0.299 3.674 3.960 0.022 0.000 0.218 34 G HA3 -0.299 3.674 3.960 0.022 0.000 0.218 34 G C 1.496 176.380 174.900 -0.027 0.000 1.146 34 G CA 0.822 45.985 45.100 0.104 0.000 0.769 34 G HN 0.364 nan 8.290 nan 0.000 0.547 35 H N 0.814 119.526 119.070 -0.596 0.000 2.395 35 H HA 0.024 4.593 4.556 0.022 0.000 0.299 35 H C 2.548 177.685 175.328 -0.318 0.000 1.070 35 H CA 1.356 56.797 56.048 -1.011 0.000 1.356 35 H CB -0.041 28.721 29.762 -1.666 0.000 1.401 35 H HN 0.245 nan 8.280 nan 0.000 0.524 36 R N 1.215 121.699 120.500 -0.026 0.000 2.081 36 R HA -0.085 4.268 4.340 0.022 0.000 0.235 36 R C 2.569 178.877 176.300 0.014 0.000 1.131 36 R CA 1.051 57.178 56.100 0.045 0.000 0.960 36 R CB -0.693 29.656 30.300 0.082 0.000 0.856 36 R HN 0.395 nan 8.270 nan 0.000 0.436 37 L N 0.037 121.278 121.223 0.031 0.000 2.131 37 L HA -0.208 4.146 4.340 0.022 0.000 0.210 37 L C 2.815 179.830 176.870 0.241 0.000 1.092 37 L CA 1.094 56.000 54.840 0.111 0.000 0.759 37 L CB -0.402 41.681 42.059 0.039 0.000 0.903 37 L HN 0.244 nan 8.230 nan 0.000 0.435 38 C N -1.115 118.298 119.300 0.189 0.000 2.446 38 C HA -0.127 4.346 4.460 0.022 0.000 0.277 38 C C 3.114 178.090 174.990 -0.023 0.000 1.275 38 C CA 1.076 60.188 59.018 0.157 0.000 1.727 38 C CB -0.587 27.223 27.740 0.116 0.000 2.010 38 C HN 0.485 nan 8.230 nan 0.000 0.486 39 S N 0.706 116.352 115.700 -0.090 0.000 2.383 39 S HA -0.150 4.333 4.470 0.022 0.000 0.227 39 S C 1.435 176.041 174.600 0.010 0.000 1.026 39 S CA 1.359 59.520 58.200 -0.067 0.000 0.981 39 S CB -0.358 62.808 63.200 -0.056 0.000 0.818 39 S HN 0.598 nan 8.310 nan 0.000 0.472 40 D N 0.953 121.376 120.400 0.038 0.000 2.117 40 D HA 0.004 4.657 4.640 0.022 0.000 0.197 40 D C 0.985 177.319 176.300 0.057 0.000 0.987 40 D CA 0.362 54.398 54.000 0.059 0.000 0.829 40 D CB -0.548 40.295 40.800 0.072 0.000 0.961 40 D HN 0.218 nan 8.370 nan 0.000 0.460 44 C N 2.422 121.793 119.300 0.118 0.000 2.413 44 C HA 0.104 4.577 4.460 0.022 0.000 0.276 44 C C 2.510 177.562 174.990 0.103 0.000 1.236 44 C CA 0.782 59.850 59.018 0.083 0.000 1.735 44 C CB -1.227 26.543 27.740 0.050 0.000 2.031 44 C HN 0.364 nan 8.230 nan 0.000 0.474 45 L N -0.260 121.043 121.223 0.134 0.000 2.109 45 L HA -0.085 4.268 4.340 0.022 0.000 0.207 45 L C 2.867 179.841 176.870 0.173 0.000 1.086 45 L CA 1.621 56.544 54.840 0.139 0.000 0.760 45 L CB -1.110 41.040 42.059 0.152 0.000 0.910 45 L HN 0.503 nan 8.230 nan 0.000 0.437 46 H N 1.099 120.239 119.070 0.117 0.000 2.353 46 H HA -0.159 4.410 4.556 0.021 0.000 0.300 46 H C 2.001 177.322 175.328 -0.013 0.000 1.090 46 H CA 1.774 57.813 56.048 -0.016 0.000 1.327 46 H CB 0.172 29.926 29.762 -0.013 0.000 1.383 46 H HN 0.390 nan 8.280 nan 0.000 0.508 47 E N -0.291 120.019 120.200 0.183 0.000 2.110 47 E HA -0.175 4.188 4.350 0.022 0.000 0.193 47 E C 2.391 179.038 176.600 0.078 0.000 0.988 47 E CA 0.837 57.287 56.400 0.084 0.000 0.804 47 E CB 0.080 29.806 29.700 0.043 0.000 0.745 47 E HN 0.140 nan 8.360 nan 0.000 0.458 48 R N 1.251 121.798 120.500 0.078 0.000 2.115 48 R HA -0.002 4.351 4.340 0.022 0.000 0.226 48 R C 1.899 178.238 176.300 0.064 0.000 1.100 48 R CA 1.424 57.559 56.100 0.058 0.000 0.980 48 R CB -0.566 29.763 30.300 0.049 0.000 0.875 48 R HN 0.122 nan 8.270 nan 0.000 0.445 49 A N 0.516 123.377 122.820 0.067 0.000 1.930 49 A HA -0.090 4.243 4.320 0.022 0.000 0.217 49 A C 2.135 179.753 177.584 0.058 0.000 1.175 49 A CA 1.339 53.401 52.037 0.042 0.000 0.627 49 A CB -0.381 18.604 19.000 -0.026 0.000 0.815 49 A HN 0.353 nan 8.150 nan 0.000 0.443 50 R N -0.630 119.922 120.500 0.086 0.000 2.115 50 R HA 0.040 4.393 4.340 0.022 0.000 0.230 50 R C 1.873 178.211 176.300 0.064 0.000 1.111 50 R CA 1.352 57.497 56.100 0.076 0.000 0.976 50 R CB -0.384 29.962 30.300 0.076 0.000 0.870 50 R HN 0.564 nan 8.270 nan 0.000 0.445 51 I N 0.782 121.388 120.570 0.061 0.000 2.315 51 I HA -0.217 3.966 4.170 0.022 0.000 0.248 51 I C 2.109 178.277 176.117 0.086 0.000 1.117 51 I CA 1.063 62.397 61.300 0.056 0.000 1.404 51 I CB -0.159 37.862 38.000 0.035 0.000 1.071 51 I HN 0.116 nan 8.210 nan 0.000 0.419 52 E N 0.957 121.222 120.200 0.108 0.000 2.047 52 E HA -0.247 4.117 4.350 0.022 0.000 0.191 52 E C 2.039 178.734 176.600 0.159 0.000 0.987 52 E CA 1.119 57.626 56.400 0.179 0.000 0.799 52 E CB -0.267 29.542 29.700 0.182 0.000 0.752 52 E HN 0.258 nan 8.360 nan 0.000 0.449 53 K N 1.542 122.004 120.400 0.102 0.000 2.063 53 K HA -0.093 4.240 4.320 0.022 0.000 0.208 53 K C 1.909 178.550 176.600 0.067 0.000 1.048 53 K CA 1.607 57.938 56.287 0.073 0.000 0.928 53 K CB -0.502 32.026 32.500 0.047 0.000 0.713 53 K HN 0.060 nan 8.250 nan 0.000 0.442 54 A N -0.290 122.576 122.820 0.077 0.000 1.877 54 A HA -0.163 4.170 4.320 0.022 0.000 0.216 54 A C 2.239 179.882 177.584 0.098 0.000 1.186 54 A CA 1.635 53.717 52.037 0.074 0.000 0.620 54 A CB -1.063 17.979 19.000 0.069 0.000 0.822 54 A HN 0.549 nan 8.150 nan 0.000 0.443 55 Y N 0.740 121.015 120.300 -0.042 0.000 2.200 55 Y HA -0.046 4.513 4.550 0.014 0.000 0.290 55 Y C 2.630 178.488 175.900 -0.070 0.000 1.137 55 Y CA 0.981 59.023 58.100 -0.096 0.000 1.163 55 Y CB -0.789 37.545 38.460 -0.211 0.000 0.988 55 Y HN 0.297 nan 8.280 nan 0.000 0.518 56 A N -0.097 122.648 122.820 -0.124 0.000 1.902 56 A HA -0.247 4.087 4.320 0.022 0.000 0.217 56 A C 2.170 179.706 177.584 -0.080 0.000 1.181 56 A CA 1.928 53.881 52.037 -0.140 0.000 0.623 56 A CB -0.820 18.195 19.000 0.025 0.000 0.818 56 A HN 0.533 nan 8.150 nan 0.000 0.443 57 Q N -0.177 119.611 119.800 -0.020 0.000 2.119 57 Q HA -0.126 4.227 4.340 0.022 0.000 0.201 57 Q C 2.096 178.108 176.000 0.020 0.000 0.972 57 Q CA 1.946 57.754 55.803 0.009 0.000 0.847 57 Q CB -0.367 28.386 28.738 0.024 0.000 0.903 57 Q HN 0.744 nan 8.270 nan 0.000 0.433 58 Q N -0.507 119.300 119.800 0.013 0.000 2.167 58 Q HA -0.071 4.282 4.340 0.022 0.000 0.202 58 Q C 2.086 178.128 176.000 0.070 0.000 0.970 58 Q CA 1.085 56.920 55.803 0.052 0.000 0.855 58 Q CB 0.019 28.795 28.738 0.063 0.000 0.911 58 Q HN 0.409 nan 8.270 nan 0.000 0.438 59 L N -0.034 121.160 121.223 -0.048 0.000 2.056 59 L HA -0.159 4.194 4.340 0.022 0.000 0.207 59 L C 2.388 179.358 176.870 0.167 0.000 1.078 59 L CA 1.152 55.992 54.840 0.001 0.000 0.749 59 L CB -0.502 41.426 42.059 -0.219 0.000 0.901 59 L HN 0.203 nan 8.230 nan 0.000 0.433 60 T N -0.799 113.805 114.554 0.084 0.000 2.746 60 T HA -0.186 4.177 4.350 0.022 0.000 0.267 60 T C 1.730 176.497 174.700 0.111 0.000 1.039 60 T CA 1.323 63.476 62.100 0.089 0.000 1.142 60 T CB -0.107 68.787 68.868 0.043 0.000 0.866 60 T HN 0.365 nan 8.240 nan 0.000 0.444 61 E N -0.228 120.043 120.200 0.119 0.000 2.077 61 E HA -0.139 4.224 4.350 0.022 0.000 0.193 61 E C 1.850 178.554 176.600 0.173 0.000 0.989 61 E CA 1.066 57.532 56.400 0.111 0.000 0.800 61 E CB -0.176 29.586 29.700 0.102 0.000 0.746 61 E HN 0.598 nan 8.360 nan 0.000 0.452 62 W N 1.423 122.772 121.300 0.082 0.000 2.358 62 W HA -0.206 4.462 4.660 0.012 0.000 0.303 62 W C 2.287 178.943 176.519 0.229 0.000 1.208 62 W CA 2.105 59.564 57.345 0.191 0.000 1.274 62 W CB -0.313 29.258 29.460 0.184 0.000 1.138 62 W HN 0.034 nan 8.180 nan 0.000 0.515 63 A N 0.558 123.525 122.820 0.244 0.000 1.877 63 A HA -0.188 4.145 4.320 0.022 0.000 0.216 63 A C 2.132 179.669 177.584 -0.079 0.000 1.186 63 A CA 1.853 53.907 52.037 0.028 0.000 0.620 63 A CB -0.985 18.107 19.000 0.153 0.000 0.822 63 A HN 0.414 nan 8.150 nan 0.000 0.443 64 R N -0.451 120.026 120.500 -0.038 0.000 2.075 64 R HA -0.132 4.222 4.340 0.022 0.000 0.232 64 R C 2.462 178.665 176.300 -0.163 0.000 1.126 64 R CA 1.568 57.619 56.100 -0.081 0.000 0.963 64 R CB -0.270 30.002 30.300 -0.046 0.000 0.858 64 R HN 0.585 nan 8.270 nan 0.000 0.435 65 R N -0.544 119.835 120.500 -0.201 0.000 2.066 65 R HA -0.159 4.194 4.340 0.022 0.000 0.232 65 R C 1.612 177.553 176.300 -0.597 0.000 1.131 65 R CA 1.917 57.795 56.100 -0.371 0.000 0.955 65 R CB -0.390 29.682 30.300 -0.379 0.000 0.851 65 R HN 0.300 nan 8.270 nan 0.000 0.432 66 W N 0.600 121.639 121.300 -0.435 0.000 2.584 66 W HA 0.105 4.774 4.660 0.015 0.000 0.264 66 W C 2.464 178.695 176.519 -0.479 0.000 1.264 66 W CA 0.644 57.676 57.345 -0.521 0.000 1.306 66 W CB 0.046 29.023 29.460 -0.806 0.000 1.110 66 W HN 0.164 nan 8.180 nan 0.000 0.606 67 R N 0.902 121.260 120.500 -0.237 0.000 2.075 67 R HA -0.212 4.141 4.340 0.022 0.000 0.232 67 R C 2.139 178.297 176.300 -0.236 0.000 1.126 67 R CA 1.934 57.904 56.100 -0.216 0.000 0.963 67 R CB -0.506 29.704 30.300 -0.150 0.000 0.858 67 R HN 0.239 nan 8.270 nan 0.000 0.435 68 Q N 0.373 120.025 119.800 -0.247 0.000 2.079 68 Q HA -0.119 4.234 4.340 0.022 0.000 0.200 68 Q C 2.133 177.969 176.000 -0.274 0.000 0.974 68 Q CA 1.365 57.029 55.803 -0.231 0.000 0.840 68 Q CB 0.013 28.620 28.738 -0.218 0.000 0.898 68 Q HN 0.451 nan 8.270 nan 0.000 0.430 69 L N -0.080 120.916 121.223 -0.379 0.000 2.093 69 L HA -0.145 4.208 4.340 0.022 0.000 0.208 69 L C 2.365 179.039 176.870 -0.326 0.000 1.085 69 L CA 0.562 55.170 54.840 -0.387 0.000 0.755 69 L CB -0.246 41.420 42.059 -0.655 0.000 0.904 69 L HN 0.128 nan 8.230 nan 0.000 0.435 70 V N -0.241 119.429 119.914 -0.407 0.000 2.379 70 V HA -0.214 3.919 4.120 0.022 0.000 0.245 70 V C 2.331 178.198 176.094 -0.378 0.000 1.044 70 V CA 1.580 63.549 62.300 -0.552 0.000 1.036 70 V CB -0.370 30.952 31.823 -0.835 0.000 0.664 70 V HN 0.444 nan 8.190 nan 0.000 0.453 71 E N 0.087 120.116 120.200 -0.284 0.000 2.110 71 E HA -0.221 4.142 4.350 0.022 0.000 0.193 71 E C 2.103 178.613 176.600 -0.150 0.000 0.988 71 E CA 1.088 57.374 56.400 -0.190 0.000 0.804 71 E CB -0.127 29.493 29.700 -0.134 0.000 0.745 71 E HN 0.549 nan 8.360 nan 0.000 0.458 72 K N 0.552 120.860 120.400 -0.154 0.000 2.418 72 K HA 0.051 4.385 4.320 0.022 0.000 0.195 72 K C 1.033 177.570 176.600 -0.105 0.000 1.035 72 K CA 0.188 56.416 56.287 -0.099 0.000 1.003 72 K CB 0.419 32.859 32.500 -0.100 0.000 0.793 72 K HN 0.006 nan 8.250 nan 0.000 0.494 73 G N 1.841 110.533 108.800 -0.180 0.000 2.588 73 G HA2 0.083 4.056 3.960 0.022 0.000 0.281 73 G HA3 0.083 4.056 3.960 0.022 0.000 0.281 73 G C -1.805 172.944 174.900 -0.252 0.000 1.236 73 G CA -0.924 44.080 45.100 -0.160 0.000 0.969 73 G HN -0.053 nan 8.290 nan 0.000 0.504 74 P HA 0.070 nan 4.420 nan 0.000 0.255 74 P C 0.008 177.171 177.300 -0.228 0.000 1.301 74 P CA 0.257 63.291 63.100 -0.109 0.000 0.817 74 P CB 0.529 32.255 31.700 0.044 0.000 1.259 75 Q N 0.616 120.198 119.800 -0.363 0.000 2.303 75 Q HA 0.369 4.722 4.340 0.022 0.000 0.257 75 Q C -1.193 174.533 176.000 -0.456 0.000 0.941 75 Q CA -0.325 55.357 55.803 -0.202 0.000 0.931 75 Q CB 0.335 29.118 28.738 0.076 0.000 1.215 75 Q HN 0.061 nan 8.270 nan 0.000 0.437 76 Y N 1.811 122.135 120.300 0.040 0.000 2.914 76 Y HA 0.792 5.356 4.550 0.023 0.000 0.315 76 Y C 1.088 176.970 175.900 -0.030 0.000 1.345 76 Y CA -0.357 57.731 58.100 -0.021 0.000 1.121 76 Y CB 0.829 39.246 38.460 -0.071 0.000 1.363 76 Y HN 0.821 nan 8.280 nan 0.000 0.566 77 G N 0.053 108.906 108.800 0.088 0.000 2.598 77 G HA2 -0.306 3.667 3.960 0.022 0.000 0.244 77 G HA3 -0.306 3.667 3.960 0.022 0.000 0.244 77 G C 0.856 175.773 174.900 0.029 0.000 1.302 77 G CA 0.353 45.455 45.100 0.003 0.000 0.903 77 G HN 1.203 nan 8.290 nan 0.000 0.575 78 T N -2.080 112.497 114.554 0.037 0.000 2.951 78 T HA 0.111 4.474 4.350 0.022 0.000 0.268 78 T C 2.330 177.074 174.700 0.072 0.000 1.073 78 T CA 2.310 64.437 62.100 0.046 0.000 1.134 78 T CB -0.075 68.820 68.868 0.044 0.000 0.884 78 T HN 1.006 nan 8.240 nan 0.000 0.479 79 V N 1.732 121.697 119.914 0.085 0.000 2.453 79 V HA -0.085 4.048 4.120 0.022 0.000 0.247 79 V C 2.753 178.947 176.094 0.167 0.000 1.048 79 V CA 1.911 64.276 62.300 0.109 0.000 1.049 79 V CB -0.617 31.260 31.823 0.089 0.000 0.672 79 V HN 0.619 nan 8.190 nan 0.000 0.457 80 E N 0.591 120.874 120.200 0.139 0.000 2.077 80 E HA -0.257 4.106 4.350 0.022 0.000 0.193 80 E C 2.213 178.892 176.600 0.131 0.000 0.989 80 E CA 1.352 57.834 56.400 0.137 0.000 0.800 80 E CB -0.045 29.672 29.700 0.029 0.000 0.746 80 E HN 0.569 nan 8.360 nan 0.000 0.452 81 K N 0.082 120.537 120.400 0.092 0.000 2.147 81 K HA -0.108 4.226 4.320 0.022 0.000 0.205 81 K C 2.137 178.809 176.600 0.120 0.000 1.049 81 K CA 0.971 57.303 56.287 0.074 0.000 0.936 81 K CB -0.101 32.425 32.500 0.043 0.000 0.722 81 K HN 0.147 nan 8.250 nan 0.000 0.446 82 A N 1.252 124.167 122.820 0.158 0.000 1.898 82 A HA -0.148 4.185 4.320 0.022 0.000 0.216 82 A C 0.972 178.780 177.584 0.374 0.000 1.181 82 A CA 0.620 52.774 52.037 0.195 0.000 0.620 82 A CB -0.465 18.637 19.000 0.170 0.000 0.819 82 A HN 0.384 nan 8.150 nan 0.000 0.442 89 E N 2.797 122.980 120.200 -0.027 0.000 2.038 89 E HA -0.166 4.197 4.350 0.022 0.000 0.195 89 E C 1.937 178.551 176.600 0.024 0.000 1.000 89 E CA 1.703 58.040 56.400 -0.105 0.000 0.803 89 E CB -0.311 29.284 29.700 -0.176 0.000 0.750 89 E HN 0.457 nan 8.360 nan 0.000 0.448 90 A N 1.161 124.089 122.820 0.181 0.000 1.908 90 A HA -0.226 4.107 4.320 0.022 0.000 0.218 90 A C 2.048 179.700 177.584 0.112 0.000 1.181 90 A CA 1.895 54.049 52.037 0.195 0.000 0.627 90 A CB -0.606 18.684 19.000 0.483 0.000 0.818 90 A HN 0.408 nan 8.150 nan 0.000 0.445 91 E N -0.860 119.404 120.200 0.107 0.000 2.150 91 E HA -0.135 4.228 4.350 0.022 0.000 0.193 91 E C 2.318 178.940 176.600 0.036 0.000 0.985 91 E CA 0.818 57.255 56.400 0.061 0.000 0.814 91 E CB -0.103 29.625 29.700 0.047 0.000 0.752 91 E HN 0.490 nan 8.360 nan 0.000 0.466 92 R N 0.162 120.674 120.500 0.021 0.000 2.119 92 R HA -0.014 4.339 4.340 0.022 0.000 0.222 92 R C 2.308 178.646 176.300 0.063 0.000 1.088 92 R CA 0.585 56.693 56.100 0.013 0.000 0.984 92 R CB 0.006 30.282 30.300 -0.040 0.000 0.884 92 R HN 0.076 nan 8.270 nan 0.000 0.447 93 V N 0.416 120.385 119.914 0.091 0.000 2.427 93 V HA -0.213 3.920 4.120 0.022 0.000 0.248 93 V C 2.438 178.657 176.094 0.210 0.000 1.051 93 V CA 1.919 64.348 62.300 0.216 0.000 1.048 93 V CB -0.256 31.710 31.823 0.238 0.000 0.666 93 V HN 0.335 nan 8.190 nan 0.000 0.456 94 S N -0.019 115.724 115.700 0.072 0.000 2.356 94 S HA -0.257 4.226 4.470 0.022 0.000 0.223 94 S C 1.942 176.590 174.600 0.081 0.000 1.032 94 S CA 2.045 60.264 58.200 0.033 0.000 1.005 94 S CB -0.271 62.924 63.200 -0.008 0.000 0.867 94 S HN 0.727 nan 8.310 nan 0.000 0.449 95 E N 0.758 120.994 120.200 0.060 0.000 2.097 95 E HA -0.154 4.210 4.350 0.022 0.000 0.196 95 E C 2.167 178.793 176.600 0.043 0.000 1.000 95 E CA 1.535 57.960 56.400 0.043 0.000 0.804 95 E CB -0.356 29.361 29.700 0.029 0.000 0.740 95 E HN 0.503 nan 8.360 nan 0.000 0.454 96 L N 0.416 121.673 121.223 0.058 0.000 2.046 96 L HA -0.188 4.165 4.340 0.022 0.000 0.208 96 L C 2.502 179.321 176.870 -0.085 0.000 1.077 96 L CA 1.074 55.910 54.840 -0.006 0.000 0.747 96 L CB -0.508 41.555 42.059 0.008 0.000 0.896 96 L HN 0.288 nan 8.230 nan 0.000 0.432 97 H N -0.328 118.772 119.070 0.051 0.000 2.462 97 H HA -0.020 4.552 4.556 0.026 0.000 0.292 97 H C 2.309 177.656 175.328 0.031 0.000 1.049 97 H CA 0.995 57.079 56.048 0.060 0.000 1.334 97 H CB 0.264 30.094 29.762 0.113 0.000 1.404 97 H HN 0.354 nan 8.280 nan 0.000 0.544 98 L N 0.385 121.667 121.223 0.098 0.000 2.217 98 L HA -0.102 4.252 4.340 0.022 0.000 0.211 98 L C 2.186 179.058 176.870 0.003 0.000 1.107 98 L CA 0.869 55.737 54.840 0.045 0.000 0.783 98 L CB -0.142 41.935 42.059 0.031 0.000 0.919 98 L HN 0.243 nan 8.230 nan 0.000 0.442 99 E N -0.267 119.925 120.200 -0.013 0.000 2.072 99 E HA -0.144 4.219 4.350 0.022 0.000 0.190 99 E C 2.296 178.854 176.600 -0.069 0.000 0.982 99 E CA 0.963 57.336 56.400 -0.045 0.000 0.803 99 E CB -0.018 29.655 29.700 -0.044 0.000 0.755 99 E HN 0.216 nan 8.360 nan 0.000 0.453 100 V N 2.190 122.068 119.914 -0.061 0.000 2.252 100 V HA -0.336 3.797 4.120 0.022 0.000 0.249 100 V C 2.468 178.539 176.094 -0.040 0.000 1.056 100 V CA 2.169 64.438 62.300 -0.053 0.000 1.022 100 V CB -0.565 31.230 31.823 -0.047 0.000 0.641 100 V HN 0.246 nan 8.190 nan 0.000 0.445 101 K N 0.379 120.773 120.400 -0.010 0.000 2.020 101 K HA -0.255 4.078 4.320 0.022 0.000 0.212 101 K C 2.203 178.763 176.600 -0.066 0.000 1.050 101 K CA 1.940 58.215 56.287 -0.021 0.000 0.929 101 K CB -0.445 32.054 32.500 -0.001 0.000 0.714 101 K HN 0.411 nan 8.250 nan 0.000 0.443 102 A N 0.677 123.455 122.820 -0.071 0.000 1.908 102 A HA -0.164 4.169 4.320 0.022 0.000 0.218 102 A C 2.205 179.710 177.584 -0.132 0.000 1.181 102 A CA 2.254 54.237 52.037 -0.090 0.000 0.627 102 A CB -0.687 18.269 19.000 -0.074 0.000 0.818 102 A HN 0.438 nan 8.150 nan 0.000 0.445 103 S N -0.516 115.064 115.700 -0.200 0.000 2.383 103 S HA 0.070 4.553 4.470 0.022 0.000 0.227 103 S C 1.021 175.450 174.600 -0.284 0.000 1.026 103 S CA 0.363 58.322 58.200 -0.401 0.000 0.981 103 S CB -0.464 62.301 63.200 -0.726 0.000 0.818 103 S HN 0.461 nan 8.310 nan 0.000 0.472 107 D N 1.445 121.848 120.400 0.006 0.000 2.628 107 D HA 0.068 4.721 4.640 0.022 0.000 0.258 107 D C 0.841 177.200 176.300 0.097 0.000 1.165 107 D CA 0.786 54.813 54.000 0.046 0.000 0.991 107 D CB -0.169 40.647 40.800 0.027 0.000 1.104 107 D HN 0.054 nan 8.370 nan 0.000 0.438 108 D N 0.710 121.180 120.400 0.117 0.000 2.087 108 D HA -0.162 4.491 4.640 0.022 0.000 0.192 108 D C 1.985 178.341 176.300 0.094 0.000 0.993 108 D CA 0.716 54.773 54.000 0.096 0.000 0.828 108 D CB -0.664 40.200 40.800 0.107 0.000 0.968 108 D HN 0.113 nan 8.370 nan 0.000 0.448 109 F N 1.973 121.913 119.950 -0.016 0.000 2.095 109 F HA -0.189 4.352 4.527 0.025 0.000 0.298 109 F C 2.292 178.103 175.800 0.019 0.000 1.104 109 F CA 1.387 59.377 58.000 -0.015 0.000 1.232 109 F CB 0.111 39.078 39.000 -0.055 0.000 0.987 109 F HN -0.207 nan 8.300 nan 0.000 0.475 110 E N 0.506 120.841 120.200 0.225 0.000 2.110 110 E HA -0.248 4.115 4.350 0.022 0.000 0.193 110 E C 2.139 178.786 176.600 0.077 0.000 0.988 110 E CA 1.163 57.645 56.400 0.136 0.000 0.804 110 E CB -0.454 29.333 29.700 0.145 0.000 0.745 110 E HN 0.475 nan 8.360 nan 0.000 0.458 111 K N 0.792 121.254 120.400 0.103 0.000 2.057 111 K HA -0.084 4.250 4.320 0.022 0.000 0.207 111 K C 2.255 179.013 176.600 0.263 0.000 1.049 111 K CA 0.960 57.352 56.287 0.175 0.000 0.931 111 K CB -0.163 32.440 32.500 0.172 0.000 0.714 111 K HN 0.110 nan 8.250 nan 0.000 0.440 112 I N 0.588 121.258 120.570 0.167 0.000 2.353 112 I HA -0.231 3.952 4.170 0.022 0.000 0.248 112 I C 2.268 178.412 176.117 0.045 0.000 1.119 112 I CA 1.281 62.694 61.300 0.189 0.000 1.417 112 I CB -0.090 37.890 38.000 -0.034 0.000 1.078 112 I HN 0.156 nan 8.210 nan 0.000 0.421 113 K N 0.764 121.091 120.400 -0.123 0.000 2.063 113 K HA -0.218 4.115 4.320 0.022 0.000 0.208 113 K C 1.838 178.433 176.600 -0.008 0.000 1.048 113 K CA 1.847 58.056 56.287 -0.131 0.000 0.928 113 K CB -0.089 32.298 32.500 -0.188 0.000 0.713 113 K HN 0.399 nan 8.250 nan 0.000 0.442 114 N N -0.148 118.571 118.700 0.032 0.000 2.171 114 N HA -0.165 4.588 4.740 0.022 0.000 0.184 114 N C 1.404 176.917 175.510 0.005 0.000 1.021 114 N CA 1.103 54.171 53.050 0.030 0.000 0.854 114 N CB -0.376 38.141 38.487 0.051 0.000 0.994 114 N HN 0.352 nan 8.380 nan 0.000 0.426 115 W N 2.503 123.688 121.300 -0.192 0.000 2.358 115 W HA -0.139 4.534 4.660 0.022 0.000 0.303 115 W C 2.554 178.925 176.519 -0.246 0.000 1.208 115 W CA 1.444 58.558 57.345 -0.384 0.000 1.274 115 W CB -0.271 28.589 29.460 -1.000 0.000 1.138 115 W HN 0.146 nan 8.180 nan 0.000 0.515 116 Q N 0.468 120.387 119.800 0.199 0.000 2.077 116 Q HA -0.279 4.075 4.340 0.022 0.000 0.206 116 Q C 2.128 178.165 176.000 0.062 0.000 0.989 116 Q CA 2.229 58.166 55.803 0.223 0.000 0.853 116 Q CB -0.251 28.538 28.738 0.086 0.000 0.907 116 Q HN 0.281 nan 8.270 nan 0.000 0.418 117 K N -0.034 120.346 120.400 -0.034 0.000 2.148 117 K HA -0.138 4.195 4.320 0.022 0.000 0.204 117 K C 1.810 178.240 176.600 -0.284 0.000 1.050 117 K CA 1.356 57.587 56.287 -0.093 0.000 0.942 117 K CB 0.055 32.528 32.500 -0.045 0.000 0.724 117 K HN 0.331 nan 8.250 nan 0.000 0.446 118 E N 0.032 120.039 120.200 -0.321 0.000 2.371 118 E HA -0.042 4.321 4.350 0.022 0.000 0.194 118 E C 1.619 177.954 176.600 -0.440 0.000 1.012 118 E CA 0.523 56.719 56.400 -0.339 0.000 0.860 118 E CB 0.244 29.761 29.700 -0.304 0.000 0.811 118 E HN 0.277 nan 8.360 nan 0.000 0.502 119 A N 0.348 122.752 122.820 -0.693 0.000 2.063 119 A HA 0.164 4.497 4.320 0.022 0.000 0.211 119 A C 0.345 177.532 177.584 -0.661 0.000 1.177 119 A CA 0.126 51.689 52.037 -0.789 0.000 0.759 119 A CB 0.293 18.322 19.000 -1.618 0.000 0.857 119 A HN 0.066 nan 8.150 nan 0.000 0.468 120 F N 0.433 120.203 119.950 -0.299 0.000 2.449 120 F HA 0.523 5.063 4.527 0.023 0.000 0.342 120 F C -0.372 175.284 175.800 -0.239 0.000 1.127 120 F CA -0.633 57.242 58.000 -0.208 0.000 0.975 120 F CB 1.305 40.070 39.000 -0.392 0.000 1.146 120 F HN 0.106 nan 8.300 nan 0.000 0.444 121 H N 1.558 120.782 119.070 0.257 0.000 2.505 121 H HA 0.358 4.928 4.556 0.023 0.000 0.338 121 H C -0.553 174.941 175.328 0.277 0.000 1.057 121 H CA -1.066 55.110 56.048 0.214 0.000 1.202 121 H CB 1.322 31.124 29.762 0.068 0.000 1.466 121 H HN 0.419 nan 8.280 nan 0.000 0.499 122 K N 3.203 123.770 120.400 0.277 0.000 2.368 122 K HA 0.069 4.402 4.320 0.022 0.000 0.282 122 K C 0.264 176.905 176.600 0.068 0.000 1.035 122 K CA -0.362 55.984 56.287 0.098 0.000 0.973 122 K CB 0.776 33.282 32.500 0.010 0.000 0.957 122 K HN 0.697 nan 8.250 nan 0.000 0.474 127 G N -0.787 107.817 108.800 -0.327 0.000 2.756 127 G HA2 0.268 4.241 3.960 0.022 0.000 0.678 127 G HA3 0.268 4.241 3.960 0.022 0.000 0.678 127 G C -0.520 174.093 174.900 -0.478 0.000 1.349 127 G CA -0.382 44.463 45.100 -0.424 0.000 0.847 127 G HN 1.229 nan 8.290 nan 0.000 0.548 128 F N 0.584 120.543 119.950 0.015 0.000 2.425 128 F HA 0.549 5.089 4.527 0.021 0.000 0.331 128 F C 1.742 177.570 175.800 0.047 0.000 1.085 128 F CA -0.751 57.284 58.000 0.058 0.000 1.028 128 F CB 1.885 40.971 39.000 0.143 0.000 1.177 128 F HN 0.495 nan 8.300 nan 0.000 0.487 129 K N 0.946 121.484 120.400 0.230 0.000 2.147 129 K HA -0.136 4.198 4.320 0.022 0.000 0.205 129 K C 1.636 178.256 176.600 0.033 0.000 1.049 129 K CA 1.372 57.713 56.287 0.091 0.000 0.936 129 K CB -0.016 32.514 32.500 0.049 0.000 0.722 129 K HN 0.602 nan 8.250 nan 0.000 0.446 130 E N 0.393 120.611 120.200 0.031 0.000 2.204 130 E HA -0.112 4.251 4.350 0.022 0.000 0.194 130 E C 1.676 178.244 176.600 -0.054 0.000 0.989 130 E CA 1.133 57.437 56.400 -0.160 0.000 0.824 130 E CB -0.608 28.807 29.700 -0.475 0.000 0.756 130 E HN 0.180 nan 8.360 nan 0.000 0.477 131 T N 1.741 116.367 114.554 0.119 0.000 2.809 131 T HA -0.096 4.267 4.350 0.022 0.000 0.260 131 T C 1.835 176.595 174.700 0.100 0.000 1.039 131 T CA 1.462 63.655 62.100 0.155 0.000 1.141 131 T CB -0.069 68.948 68.868 0.249 0.000 0.869 131 T HN 0.238 nan 8.240 nan 0.000 0.437 132 K N 1.315 121.763 120.400 0.080 0.000 2.063 132 K HA -0.209 4.124 4.320 0.022 0.000 0.208 132 K C 2.299 178.905 176.600 0.010 0.000 1.048 132 K CA 1.749 58.065 56.287 0.050 0.000 0.928 132 K CB -0.115 32.404 32.500 0.032 0.000 0.713 132 K HN 0.455 nan 8.250 nan 0.000 0.442 133 E N 0.108 120.289 120.200 -0.031 0.000 2.023 133 E HA -0.247 4.116 4.350 0.022 0.000 0.196 133 E C 1.869 178.401 176.600 -0.114 0.000 1.003 133 E CA 1.403 57.752 56.400 -0.085 0.000 0.809 133 E CB -0.286 29.333 29.700 -0.135 0.000 0.755 133 E HN 0.435 nan 8.360 nan 0.000 0.449 134 A N 0.947 123.698 122.820 -0.117 0.000 1.883 134 A HA -0.279 4.054 4.320 0.022 0.000 0.217 134 A C 2.080 179.602 177.584 -0.103 0.000 1.186 134 A CA 2.078 54.008 52.037 -0.178 0.000 0.624 134 A CB -0.792 18.175 19.000 -0.055 0.000 0.822 134 A HN 0.449 nan 8.150 nan 0.000 0.444 135 E N 0.479 120.724 120.200 0.075 0.000 2.051 135 E HA -0.200 4.163 4.350 0.022 0.000 0.192 135 E C 1.363 177.991 176.600 0.046 0.000 0.991 135 E CA 1.834 58.336 56.400 0.171 0.000 0.799 135 E CB -0.290 29.531 29.700 0.202 0.000 0.748 135 E HN 0.552 nan 8.360 nan 0.000 0.449 136 D N -0.631 119.770 120.400 0.001 0.000 2.178 136 D HA -0.064 4.589 4.640 0.022 0.000 0.202 136 D C 1.819 178.081 176.300 -0.064 0.000 0.974 136 D CA 1.334 55.324 54.000 -0.017 0.000 0.841 136 D CB -0.614 40.174 40.800 -0.019 0.000 0.953 136 D HN 0.388 nan 8.370 nan 0.000 0.478 137 G N -0.272 108.443 108.800 -0.142 0.000 2.402 137 G HA2 -0.206 3.767 3.960 0.022 0.000 0.216 137 G HA3 -0.206 3.767 3.960 0.022 0.000 0.216 137 G C 1.575 176.367 174.900 -0.180 0.000 1.162 137 G CA 0.017 45.001 45.100 -0.193 0.000 0.777 137 G HN 0.245 nan 8.290 nan 0.000 0.539 138 F N 0.691 120.488 119.950 -0.255 0.000 2.186 138 F HA 0.019 4.559 4.527 0.022 0.000 0.299 138 F C 3.082 178.633 175.800 -0.416 0.000 1.090 138 F CA 0.759 58.474 58.000 -0.475 0.000 1.307 138 F CB 0.053 38.397 39.000 -1.094 0.000 1.019 138 F HN -0.008 nan 8.300 nan 0.000 0.489 139 R N 0.441 120.872 120.500 -0.115 0.000 2.070 139 R HA -0.195 4.159 4.340 0.022 0.000 0.232 139 R C 2.191 178.529 176.300 0.062 0.000 1.138 139 R CA 1.655 57.766 56.100 0.019 0.000 0.936 139 R CB -0.513 29.827 30.300 0.066 0.000 0.839 139 R HN 0.162 nan 8.270 nan 0.000 0.429 140 K N 0.681 121.103 120.400 0.037 0.000 2.034 140 K HA -0.210 4.123 4.320 0.022 0.000 0.214 140 K C 2.025 178.678 176.600 0.089 0.000 1.051 140 K CA 1.903 58.220 56.287 0.050 0.000 0.931 140 K CB -0.219 32.291 32.500 0.017 0.000 0.715 140 K HN 0.212 nan 8.250 nan 0.000 0.446 141 A N 0.407 123.282 122.820 0.091 0.000 2.070 141 A HA -0.197 4.136 4.320 0.022 0.000 0.220 141 A C 1.937 179.682 177.584 0.268 0.000 1.159 141 A CA 1.654 53.780 52.037 0.149 0.000 0.656 141 A CB -0.337 18.739 19.000 0.126 0.000 0.800 141 A HN 0.594 nan 8.150 nan 0.000 0.453 142 Q N -0.938 119.017 119.800 0.258 0.000 2.392 142 Q HA 0.051 4.404 4.340 0.022 0.000 0.219 142 Q C 1.891 178.054 176.000 0.272 0.000 0.895 142 Q CA 0.585 56.605 55.803 0.362 0.000 0.929 142 Q CB 0.012 28.949 28.738 0.332 0.000 1.077 142 Q HN 0.637 nan 8.270 nan 0.000 0.532 143 K N 1.038 121.552 120.400 0.191 0.000 2.013 143 K HA -0.200 4.133 4.320 0.022 0.000 0.225 143 K C -0.897 175.778 176.600 0.126 0.000 1.056 143 K CA 2.328 58.698 56.287 0.138 0.000 0.971 143 K CB -0.777 31.785 32.500 0.103 0.000 0.731 143 K HN 0.231 nan 8.250 nan 0.000 0.450 144 P HA -0.208 nan 4.420 nan 0.000 0.215 144 P C 1.203 178.564 177.300 0.101 0.000 1.157 144 P CA 1.544 64.710 63.100 0.110 0.000 0.874 144 P CB -0.384 31.395 31.700 0.130 0.000 0.790 145 W N 1.158 122.424 121.300 -0.057 0.000 2.358 145 W HA -0.050 4.623 4.660 0.022 0.000 0.303 145 W C 2.630 179.040 176.519 -0.182 0.000 1.208 145 W CA 2.528 59.754 57.345 -0.199 0.000 1.274 145 W CB -0.907 28.216 29.460 -0.561 0.000 1.138 145 W HN -0.034 nan 8.180 nan 0.000 0.515 146 A N 0.143 123.006 122.820 0.072 0.000 1.902 146 A HA -0.234 4.099 4.320 0.022 0.000 0.217 146 A C 2.017 179.532 177.584 -0.115 0.000 1.181 146 A CA 2.012 54.040 52.037 -0.016 0.000 0.623 146 A CB -0.923 18.140 19.000 0.104 0.000 0.818 146 A HN 0.363 nan 8.150 nan 0.000 0.443 147 K N -0.159 120.201 120.400 -0.067 0.000 2.026 147 K HA -0.193 4.140 4.320 0.022 0.000 0.208 147 K C 2.193 178.713 176.600 -0.133 0.000 1.048 147 K CA 1.855 58.100 56.287 -0.070 0.000 0.929 147 K CB -0.185 32.298 32.500 -0.028 0.000 0.713 147 K HN 0.445 nan 8.250 nan 0.000 0.439 148 K N 0.521 120.805 120.400 -0.194 0.000 2.057 148 K HA -0.151 4.182 4.320 0.022 0.000 0.206 148 K C 2.151 178.550 176.600 -0.335 0.000 1.050 148 K CA 1.122 57.263 56.287 -0.243 0.000 0.935 148 K CB -0.159 32.178 32.500 -0.271 0.000 0.715 148 K HN 0.117 nan 8.250 nan 0.000 0.439 149 L N 1.600 122.504 121.223 -0.532 0.000 2.127 149 L HA -0.156 4.197 4.340 0.022 0.000 0.211 149 L C 2.008 178.713 176.870 -0.276 0.000 1.089 149 L CA 1.802 56.314 54.840 -0.546 0.000 0.757 149 L CB -0.484 41.095 42.059 -0.799 0.000 0.899 149 L HN 0.054 nan 8.230 nan 0.000 0.434 150 K N 0.521 120.798 120.400 -0.206 0.000 2.002 150 K HA -0.218 4.116 4.320 0.022 0.000 0.209 150 K C 2.069 178.617 176.600 -0.087 0.000 1.048 150 K CA 2.075 58.293 56.287 -0.116 0.000 0.930 150 K CB -0.384 32.066 32.500 -0.083 0.000 0.714 150 K HN 0.731 nan 8.250 nan 0.000 0.438 151 E N -0.289 119.857 120.200 -0.089 0.000 2.153 151 E HA -0.142 4.222 4.350 0.022 0.000 0.194 151 E C 1.775 178.355 176.600 -0.034 0.000 0.988 151 E CA 1.330 57.697 56.400 -0.054 0.000 0.811 151 E CB -0.331 29.336 29.700 -0.054 0.000 0.746 151 E HN 0.038 nan 8.360 nan 0.000 0.466 152 V N 1.913 121.788 119.914 -0.065 0.000 2.343 152 V HA -0.252 3.881 4.120 0.022 0.000 0.247 152 V C 2.237 178.377 176.094 0.077 0.000 1.051 152 V CA 2.292 64.586 62.300 -0.009 0.000 1.036 152 V CB -0.572 31.191 31.823 -0.101 0.000 0.654 152 V HN 0.291 nan 8.190 nan 0.000 0.451 153 E N 0.300 120.500 120.200 -0.000 0.000 2.077 153 E HA -0.194 4.169 4.350 0.022 0.000 0.193 153 E C 2.347 178.934 176.600 -0.022 0.000 0.989 153 E CA 1.275 57.670 56.400 -0.009 0.000 0.800 153 E CB -0.335 29.338 29.700 -0.045 0.000 0.746 153 E HN 0.606 nan 8.360 nan 0.000 0.452 154 A N 1.597 124.407 122.820 -0.016 0.000 1.902 154 A HA -0.117 4.216 4.320 0.022 0.000 0.217 154 A C 2.387 179.970 177.584 -0.002 0.000 1.181 154 A CA 1.694 53.721 52.037 -0.017 0.000 0.623 154 A CB -0.578 18.415 19.000 -0.013 0.000 0.818 154 A HN 0.288 nan 8.150 nan 0.000 0.443 155 A N -0.772 122.078 122.820 0.050 0.000 2.121 155 A HA -0.064 4.270 4.320 0.022 0.000 0.218 155 A C 2.038 179.619 177.584 -0.006 0.000 1.154 155 A CA 1.740 53.840 52.037 0.105 0.000 0.679 155 A CB -0.331 18.797 19.000 0.214 0.000 0.795 155 A HN 0.584 nan 8.150 nan 0.000 0.458 156 K N 0.722 121.049 120.400 -0.121 0.000 2.021 156 K HA -0.108 4.226 4.320 0.022 0.000 0.205 156 K C 1.965 178.366 176.600 -0.333 0.000 1.047 156 K CA 1.396 57.356 56.287 -0.545 0.000 0.943 156 K CB -0.192 32.138 32.500 -0.284 0.000 0.725 156 K HN 0.519 nan 8.250 nan 0.000 0.439 157 K N -0.215 120.063 120.400 -0.204 0.000 2.442 157 K HA 0.027 4.361 4.320 0.022 0.000 0.198 157 K C 1.613 178.181 176.600 -0.053 0.000 1.042 157 K CA 0.969 57.170 56.287 -0.143 0.000 0.958 157 K CB 0.172 32.609 32.500 -0.105 0.000 0.766 157 K HN 0.095 nan 8.250 nan 0.000 0.474 158 A N 1.487 124.286 122.820 -0.036 0.000 1.850 158 A HA -0.121 4.212 4.320 0.022 0.000 0.212 158 A C 2.065 179.670 177.584 0.035 0.000 1.208 158 A CA 1.226 53.266 52.037 0.006 0.000 0.609 158 A CB -0.887 18.127 19.000 0.023 0.000 0.860 158 A HN 0.521 nan 8.150 nan 0.000 0.448 159 H N -0.429 118.604 119.070 -0.062 0.000 2.352 159 H HA -0.190 4.379 4.556 0.022 0.000 0.299 159 H C 1.874 177.169 175.328 -0.054 0.000 1.097 159 H CA 2.428 58.439 56.048 -0.061 0.000 1.311 159 H CB -0.327 29.359 29.762 -0.126 0.000 1.377 159 H HN 0.626 nan 8.280 nan 0.000 0.504 160 H N -0.861 118.080 119.070 -0.214 0.000 2.457 160 H HA 0.123 4.692 4.556 0.022 0.000 0.294 160 H C 2.172 177.399 175.328 -0.169 0.000 1.064 160 H CA 1.179 57.097 56.048 -0.215 0.000 1.330 160 H CB -0.283 29.390 29.762 -0.147 0.000 1.395 160 H HN 0.526 nan 8.280 nan 0.000 0.541 161 A N 0.440 123.254 122.820 -0.009 0.000 1.968 161 A HA 0.037 4.370 4.320 0.022 0.000 0.217 161 A C 2.463 180.009 177.584 -0.063 0.000 1.169 161 A CA 1.254 53.273 52.037 -0.030 0.000 0.638 161 A CB -0.731 18.257 19.000 -0.019 0.000 0.812 161 A HN 0.445 nan 8.150 nan 0.000 0.446 162 A N -0.707 122.055 122.820 -0.096 0.000 1.854 162 A HA -0.113 4.220 4.320 0.022 0.000 0.214 162 A C 2.294 179.790 177.584 -0.148 0.000 1.192 162 A CA 1.522 53.497 52.037 -0.104 0.000 0.611 162 A CB -1.316 17.630 19.000 -0.089 0.000 0.832 162 A HN 0.574 nan 8.150 nan 0.000 0.442 163 C N -0.325 118.817 119.300 -0.264 0.000 2.398 163 C HA -0.121 4.352 4.460 0.022 0.000 0.276 163 C C 2.728 177.628 174.990 -0.150 0.000 1.222 163 C CA 1.465 60.331 59.018 -0.252 0.000 1.746 163 C CB -1.085 26.420 27.740 -0.392 0.000 2.039 163 C HN 0.741 nan 8.230 nan 0.000 0.470 164 K N 1.001 121.324 120.400 -0.127 0.000 2.032 164 K HA -0.216 4.117 4.320 0.022 0.000 0.209 164 K C 1.836 178.401 176.600 -0.058 0.000 1.048 164 K CA 1.945 58.187 56.287 -0.075 0.000 0.927 164 K CB -0.244 32.227 32.500 -0.049 0.000 0.712 164 K HN 0.334 nan 8.250 nan 0.000 0.441 165 E N 0.826 120.991 120.200 -0.058 0.000 2.511 165 E HA -0.114 4.249 4.350 0.022 0.000 0.196 165 E C 1.391 177.965 176.600 -0.042 0.000 1.066 165 E CA 0.623 56.997 56.400 -0.043 0.000 0.871 165 E CB 0.182 29.860 29.700 -0.037 0.000 0.863 165 E HN 0.458 nan 8.360 nan 0.000 0.520 166 E N 0.187 120.354 120.200 -0.055 0.000 2.038 166 E HA -0.078 4.285 4.350 0.022 0.000 0.190 166 E C 1.560 178.137 176.600 -0.039 0.000 0.967 166 E CA 0.504 56.876 56.400 -0.048 0.000 0.816 166 E CB 0.050 29.713 29.700 -0.061 0.000 0.784 166 E HN 0.066 nan 8.360 nan 0.000 0.456 167 K N 0.561 120.935 120.400 -0.043 0.000 2.160 167 K HA -0.150 4.183 4.320 0.022 0.000 0.206 167 K C 2.236 178.820 176.600 -0.026 0.000 1.047 167 K CA 1.162 57.429 56.287 -0.033 0.000 0.930 167 K CB -0.168 32.311 32.500 -0.035 0.000 0.720 167 K HN 0.250 nan 8.250 nan 0.000 0.450 168 L N 0.151 121.357 121.223 -0.027 0.000 2.083 168 L HA -0.189 4.164 4.340 0.022 0.000 0.209 168 L C 2.523 179.382 176.870 -0.018 0.000 1.083 168 L CA 1.188 56.015 54.840 -0.022 0.000 0.752 168 L CB -0.525 41.520 42.059 -0.022 0.000 0.899 168 L HN 0.211 nan 8.230 nan 0.000 0.433 169 A N -0.119 122.689 122.820 -0.020 0.000 1.975 169 A HA -0.006 4.327 4.320 0.022 0.000 0.215 169 A C 2.179 179.755 177.584 -0.015 0.000 1.170 169 A CA 0.643 52.670 52.037 -0.016 0.000 0.656 169 A CB -0.379 18.611 19.000 -0.017 0.000 0.821 169 A HN 0.308 nan 8.150 nan 0.000 0.449 170 I N 0.887 121.447 120.570 -0.017 0.000 2.286 170 I HA -0.221 3.962 4.170 0.022 0.000 0.248 170 I C 2.572 178.681 176.117 -0.013 0.000 1.115 170 I CA 1.669 62.960 61.300 -0.015 0.000 1.392 170 I CB -0.155 37.834 38.000 -0.017 0.000 1.065 170 I HN 0.486 nan 8.210 nan 0.000 0.418 171 S N 0.229 115.921 115.700 -0.013 0.000 2.528 171 S HA -0.033 4.450 4.470 0.022 0.000 0.219 171 S C 1.971 176.565 174.600 -0.010 0.000 0.985 171 S CA -0.104 58.089 58.200 -0.011 0.000 0.914 171 S CB -0.190 63.003 63.200 -0.012 0.000 0.776 171 S HN 0.363 nan 8.310 nan 0.000 0.526 172 R N 2.144 122.638 120.500 -0.011 0.000 2.075 172 R HA -0.178 4.175 4.340 0.022 0.000 0.230 172 R C 2.238 178.533 176.300 -0.008 0.000 1.140 172 R CA 2.204 58.298 56.100 -0.009 0.000 0.928 172 R CB -0.395 29.899 30.300 -0.010 0.000 0.834 172 R HN 0.620 nan 8.270 nan 0.000 0.429 173 E N 0.233 120.428 120.200 -0.008 0.000 2.268 173 E HA -0.064 4.299 4.350 0.022 0.000 0.195 173 E C 1.540 178.136 176.600 -0.006 0.000 0.995 173 E CA 1.231 57.627 56.400 -0.007 0.000 0.836 173 E CB -0.257 29.439 29.700 -0.006 0.000 0.763 173 E HN 0.437 nan 8.360 nan 0.000 0.491 174 A N 1.628 124.444 122.820 -0.007 0.000 1.854 174 A HA -0.098 4.235 4.320 0.022 0.000 0.214 174 A C 1.867 179.448 177.584 -0.006 0.000 1.192 174 A CA 1.308 53.341 52.037 -0.006 0.000 0.611 174 A CB -0.518 18.478 19.000 -0.007 0.000 0.832 174 A HN 0.240 nan 8.150 nan 0.000 0.442 175 N N 0.270 118.966 118.700 -0.006 0.000 2.515 175 N HA -0.017 4.736 4.740 0.022 0.000 0.191 175 N C 0.698 176.205 175.510 -0.005 0.000 1.182 175 N CA 0.708 53.754 53.050 -0.006 0.000 0.879 175 N CB 0.171 38.654 38.487 -0.006 0.000 0.984 175 N HN 0.337 nan 8.380 nan 0.000 0.453 176 S N -0.075 115.622 115.700 -0.005 0.000 2.552 176 S HA 0.253 4.736 4.470 0.022 0.000 0.246 176 S C 1.029 175.626 174.600 -0.004 0.000 1.019 176 S CA -0.351 57.846 58.200 -0.005 0.000 1.045 176 S CB 0.056 63.252 63.200 -0.005 0.000 0.784 176 S HN 0.166 nan 8.310 nan 0.000 0.453 177 K N -0.267 120.130 120.400 -0.004 0.000 2.504 177 K HA 0.335 4.668 4.320 0.022 0.000 0.203 177 K C 1.431 178.029 176.600 -0.003 0.000 1.350 177 K CA 0.549 56.834 56.287 -0.004 0.000 0.953 177 K CB 0.186 32.684 32.500 -0.004 0.000 1.243 177 K HN 0.218 nan 8.250 nan 0.000 0.534 178 A N 1.801 124.618 122.820 -0.003 0.000 2.276 178 A HA -0.009 4.324 4.320 0.022 0.000 0.212 178 A C 0.028 177.611 177.584 -0.003 0.000 1.230 178 A CA 0.333 52.368 52.037 -0.003 0.000 0.844 178 A CB -0.225 18.773 19.000 -0.003 0.000 0.860 178 A HN 0.152 nan 8.150 nan 0.000 0.486 179 D N -0.148 120.250 120.400 -0.003 0.000 2.185 179 D HA 0.286 4.939 4.640 0.022 0.000 0.247 179 D C -1.663 174.636 176.300 -0.003 0.000 1.027 179 D CA -1.636 52.362 54.000 -0.003 0.000 0.861 179 D CB 2.245 43.043 40.800 -0.003 0.000 1.202 179 D HN 0.017 nan 8.370 nan 0.000 0.453 180 P HA -0.086 nan 4.420 nan 0.000 0.210 180 P C 0.477 177.776 177.300 -0.002 0.000 1.192 180 P CA 0.579 63.678 63.100 -0.002 0.000 0.913 180 P CB -0.267 31.431 31.700 -0.002 0.000 0.774 181 S N 1.000 116.698 115.700 -0.002 0.000 3.455 181 S HA 0.199 4.683 4.470 0.022 0.000 0.288 181 S C 0.417 175.015 174.600 -0.003 0.000 1.231 181 S CA -0.324 57.874 58.200 -0.002 0.000 1.031 181 S CB -1.643 61.556 63.200 -0.002 0.000 1.570 181 S HN 0.069 nan 8.310 nan 0.000 0.519 182 L N 2.769 123.990 121.223 -0.003 0.000 2.603 182 L HA 0.336 4.689 4.340 0.022 0.000 0.242 182 L C -0.133 176.735 176.870 -0.003 0.000 1.169 182 L CA -0.719 54.120 54.840 -0.003 0.000 1.029 182 L CB -0.466 41.591 42.059 -0.003 0.000 1.361 182 L HN 0.428 nan 8.230 nan 0.000 0.439 183 N N 2.599 121.298 118.700 -0.003 0.000 2.265 183 N HA -0.050 4.703 4.740 0.022 0.000 0.231 183 N C -1.231 174.278 175.510 -0.003 0.000 1.266 183 N CA -0.553 52.495 53.050 -0.002 0.000 0.862 183 N CB 0.210 38.696 38.487 -0.002 0.000 1.100 183 N HN 0.217 nan 8.380 nan 0.000 0.439 184 P HA -0.154 nan 4.420 nan 0.000 0.215 184 P C 0.267 177.565 177.300 -0.002 0.000 1.157 184 P CA 1.610 64.708 63.100 -0.002 0.000 0.863 184 P CB 0.312 32.011 31.700 -0.002 0.000 0.787 185 E N 0.195 120.393 120.200 -0.002 0.000 2.051 185 E HA -0.108 4.255 4.350 0.022 0.000 0.189 185 E C 2.306 178.904 176.600 -0.003 0.000 0.979 185 E CA 0.624 57.022 56.400 -0.003 0.000 0.803 185 E CB -0.451 29.248 29.700 -0.002 0.000 0.761 185 E HN 0.353 nan 8.360 nan 0.000 0.451 186 Q N 0.284 120.082 119.800 -0.003 0.000 2.515 186 Q HA -0.111 4.243 4.340 0.022 0.000 0.215 186 Q C 1.867 177.864 176.000 -0.004 0.000 0.983 186 Q CA 0.676 56.477 55.803 -0.003 0.000 0.905 186 Q CB 0.103 28.839 28.738 -0.003 0.000 0.961 186 Q HN 0.305 nan 8.270 nan 0.000 0.503 187 L N -1.080 120.140 121.223 -0.003 0.000 2.624 187 L HA 0.113 4.466 4.340 0.022 0.000 0.222 187 L C 1.706 178.574 176.870 -0.004 0.000 1.046 187 L CA 0.234 55.072 54.840 -0.004 0.000 0.872 187 L CB 0.331 42.388 42.059 -0.003 0.000 1.190 187 L HN -0.140 nan 8.230 nan 0.000 0.487 188 K N 0.046 120.444 120.400 -0.003 0.000 2.432 188 K HA -0.012 4.321 4.320 0.022 0.000 0.196 188 K C 1.680 178.278 176.600 -0.003 0.000 1.038 188 K CA 0.849 57.134 56.287 -0.003 0.000 0.986 188 K CB 0.240 32.739 32.500 -0.003 0.000 0.782 188 K HN 0.063 nan 8.250 nan 0.000 0.485 189 K N -0.186 120.212 120.400 -0.004 0.000 2.276 189 K HA 0.159 4.492 4.320 0.022 0.000 0.198 189 K C 1.694 178.292 176.600 -0.004 0.000 1.052 189 K CA 0.509 56.794 56.287 -0.004 0.000 0.984 189 K CB 0.016 32.514 32.500 -0.004 0.000 0.836 189 K HN 0.159 nan 8.250 nan 0.000 0.490 190 L N 1.321 122.541 121.223 -0.005 0.000 2.362 190 L HA -0.116 4.237 4.340 0.022 0.000 0.219 190 L C 2.080 178.946 176.870 -0.006 0.000 1.134 190 L CA 1.007 55.843 54.840 -0.006 0.000 0.807 190 L CB -0.300 41.756 42.059 -0.006 0.000 0.927 190 L HN 0.205 nan 8.230 nan 0.000 0.447 191 Q N -0.526 119.271 119.800 -0.006 0.000 2.378 191 Q HA -0.112 4.241 4.340 0.022 0.000 0.205 191 Q C 1.300 177.296 176.000 -0.006 0.000 0.954 191 Q CA 0.600 56.400 55.803 -0.006 0.000 0.901 191 Q CB 0.177 28.912 28.738 -0.005 0.000 0.981 191 Q HN 0.516 nan 8.270 nan 0.000 0.483 192 D N 0.888 121.285 120.400 -0.005 0.000 2.137 192 D HA -0.095 4.558 4.640 0.022 0.000 0.202 192 D C 1.486 177.782 176.300 -0.006 0.000 0.970 192 D CA 0.915 54.913 54.000 -0.005 0.000 0.837 192 D CB 0.199 40.997 40.800 -0.004 0.000 0.981 192 D HN 0.010 nan 8.370 nan 0.000 0.475 193 K N 1.090 121.487 120.400 -0.007 0.000 2.113 193 K HA -0.087 4.246 4.320 0.022 0.000 0.208 193 K C 2.114 178.708 176.600 -0.010 0.000 1.047 193 K CA 0.495 56.777 56.287 -0.008 0.000 0.928 193 K CB -0.438 32.056 32.500 -0.009 0.000 0.716 193 K HN 0.255 nan 8.250 nan 0.000 0.446 194 I N 0.271 120.835 120.570 -0.010 0.000 2.226 194 I HA -0.259 3.924 4.170 0.022 0.000 0.245 194 I C 2.264 178.375 176.117 -0.010 0.000 1.100 194 I CA 1.282 62.575 61.300 -0.011 0.000 1.374 194 I CB -0.224 37.770 38.000 -0.010 0.000 1.057 194 I HN 0.176 nan 8.210 nan 0.000 0.413 195 E N 1.384 121.580 120.200 -0.007 0.000 2.152 195 E HA -0.170 4.194 4.350 0.022 0.000 0.192 195 E C 2.061 178.659 176.600 -0.004 0.000 0.983 195 E CA 1.211 57.609 56.400 -0.004 0.000 0.818 195 E CB 0.072 29.770 29.700 -0.003 0.000 0.758 195 E HN 0.168 nan 8.360 nan 0.000 0.467 196 K N 0.017 120.414 120.400 -0.005 0.000 2.002 196 K HA -0.094 4.239 4.320 0.022 0.000 0.209 196 K C 2.350 178.947 176.600 -0.005 0.000 1.048 196 K CA 1.443 57.728 56.287 -0.004 0.000 0.930 196 K CB -1.076 31.420 32.500 -0.005 0.000 0.714 196 K HN 0.272 nan 8.250 nan 0.000 0.438 197 C N 1.230 120.524 119.300 -0.010 0.000 2.446 197 C HA 0.004 4.477 4.460 0.022 0.000 0.279 197 C C 2.645 177.627 174.990 -0.014 0.000 1.366 197 C CA 0.193 59.202 59.018 -0.016 0.000 1.763 197 C CB -0.486 27.240 27.740 -0.024 0.000 1.929 197 C HN 0.471 nan 8.230 nan 0.000 0.509 198 K N 1.755 122.150 120.400 -0.009 0.000 2.000 198 K HA -0.220 4.113 4.320 0.022 0.000 0.218 198 K C 1.984 178.587 176.600 0.005 0.000 1.053 198 K CA 1.961 58.245 56.287 -0.005 0.000 0.946 198 K CB -0.507 31.992 32.500 -0.003 0.000 0.723 198 K HN 0.571 nan 8.250 nan 0.000 0.446 199 Q N -0.351 119.454 119.800 0.007 0.000 2.245 199 Q HA -0.088 4.265 4.340 0.022 0.000 0.201 199 Q C 1.655 177.668 176.000 0.022 0.000 0.955 199 Q CA 1.027 56.840 55.803 0.015 0.000 0.870 199 Q CB -0.078 28.667 28.738 0.012 0.000 0.945 199 Q HN 0.432 nan 8.270 nan 0.000 0.461 200 D N 0.563 120.972 120.400 0.014 0.000 2.158 200 D HA -0.148 4.505 4.640 0.022 0.000 0.197 200 D C 1.716 178.036 176.300 0.033 0.000 0.995 200 D CA 0.921 54.932 54.000 0.017 0.000 0.846 200 D CB 0.133 40.935 40.800 0.003 0.000 0.941 200 D HN 0.025 nan 8.370 nan 0.000 0.456 201 V N 0.824 120.753 119.914 0.025 0.000 2.307 201 V HA -0.164 3.969 4.120 0.022 0.000 0.245 201 V C 2.727 178.914 176.094 0.155 0.000 1.045 201 V CA 1.391 63.718 62.300 0.044 0.000 1.024 201 V CB -0.567 31.241 31.823 -0.026 0.000 0.651 201 V HN 0.281 nan 8.190 nan 0.000 0.449 202 L N 0.119 121.403 121.223 0.101 0.000 2.187 202 L HA -0.217 4.136 4.340 0.022 0.000 0.213 202 L C 2.489 179.405 176.870 0.077 0.000 1.100 202 L CA 1.873 56.768 54.840 0.092 0.000 0.765 202 L CB -0.243 41.847 42.059 0.051 0.000 0.904 202 L HN 0.302 nan 8.230 nan 0.000 0.437 203 K N 0.232 120.674 120.400 0.070 0.000 1.965 203 K HA -0.179 4.155 4.320 0.022 0.000 0.214 203 K C 2.063 178.707 176.600 0.074 0.000 1.046 203 K CA 2.590 58.910 56.287 0.055 0.000 0.944 203 K CB -0.979 31.547 32.500 0.043 0.000 0.726 203 K HN 0.476 nan 8.250 nan 0.000 0.441 204 T N -0.884 113.736 114.554 0.109 0.000 2.849 204 T HA -0.174 4.189 4.350 0.022 0.000 0.270 204 T C 1.891 176.675 174.700 0.141 0.000 1.066 204 T CA 1.588 63.769 62.100 0.135 0.000 1.130 204 T CB -0.299 68.667 68.868 0.163 0.000 0.864 204 T HN 0.371 nan 8.240 nan 0.000 0.481 205 K N 1.353 121.831 120.400 0.130 0.000 2.001 205 K HA -0.215 4.119 4.320 0.022 0.000 0.214 205 K C 2.394 178.964 176.600 -0.051 0.000 1.050 205 K CA 2.007 58.207 56.287 -0.146 0.000 0.934 205 K CB -0.243 32.212 32.500 -0.075 0.000 0.718 205 K HN 0.550 nan 8.250 nan 0.000 0.443 206 E N 0.269 120.465 120.200 -0.007 0.000 2.118 206 E HA -0.188 4.176 4.350 0.022 0.000 0.195 206 E C 2.097 178.698 176.600 0.001 0.000 0.992 206 E CA 1.053 57.446 56.400 -0.011 0.000 0.804 206 E CB 0.064 29.764 29.700 -0.001 0.000 0.741 206 E HN 0.228 nan 8.360 nan 0.000 0.458 207 K N 0.586 121.007 120.400 0.034 0.000 2.009 207 K HA -0.195 4.138 4.320 0.022 0.000 0.210 207 K C 2.151 178.793 176.600 0.071 0.000 1.049 207 K CA 1.226 57.540 56.287 0.046 0.000 0.929 207 K CB -0.786 31.753 32.500 0.065 0.000 0.714 207 K HN 0.234 nan 8.250 nan 0.000 0.440 208 Y N 2.568 122.837 120.300 -0.052 0.000 2.333 208 Y HA -0.171 4.392 4.550 0.022 0.000 0.290 208 Y C 1.778 177.633 175.900 -0.075 0.000 1.144 208 Y CA 1.467 59.531 58.100 -0.060 0.000 1.228 208 Y CB -0.067 38.349 38.460 -0.073 0.000 0.985 208 Y HN 0.216 nan 8.280 nan 0.000 0.542 209 E N -0.230 119.882 120.200 -0.146 0.000 2.122 209 E HA -0.134 4.229 4.350 0.022 0.000 0.190 209 E C 2.102 178.608 176.600 -0.157 0.000 0.977 209 E CA 0.732 57.002 56.400 -0.217 0.000 0.820 209 E CB -0.080 29.541 29.700 -0.132 0.000 0.770 209 E HN 0.383 nan 8.360 nan 0.000 0.462 210 K N 1.323 121.668 120.400 -0.092 0.000 1.978 210 K HA -0.186 4.147 4.320 0.022 0.000 0.214 210 K C 2.402 178.951 176.600 -0.085 0.000 1.049 210 K CA 2.036 58.281 56.287 -0.069 0.000 0.939 210 K CB -0.179 32.299 32.500 -0.038 0.000 0.721 210 K HN 0.095 nan 8.250 nan 0.000 0.441 211 S N 1.482 117.132 115.700 -0.082 0.000 2.387 211 S HA -0.228 4.255 4.470 0.022 0.000 0.230 211 S C 2.112 176.629 174.600 -0.140 0.000 1.035 211 S CA 1.447 59.591 58.200 -0.094 0.000 1.014 211 S CB -0.807 62.352 63.200 -0.069 0.000 0.836 211 S HN 0.476 nan 8.310 nan 0.000 0.466 212 L N 1.201 122.306 121.223 -0.198 0.000 1.970 212 L HA -0.141 4.213 4.340 0.022 0.000 0.212 212 L C 2.547 179.331 176.870 -0.143 0.000 1.071 212 L CA 1.864 56.567 54.840 -0.228 0.000 0.751 212 L CB -0.386 41.462 42.059 -0.353 0.000 0.889 212 L HN 0.251 nan 8.230 nan 0.000 0.432 213 K N -0.440 119.889 120.400 -0.119 0.000 2.283 213 K HA -0.157 4.176 4.320 0.022 0.000 0.202 213 K C 1.861 178.431 176.600 -0.050 0.000 1.048 213 K CA 1.298 57.541 56.287 -0.073 0.000 0.948 213 K CB -0.029 32.433 32.500 -0.064 0.000 0.742 213 K HN 0.522 nan 8.250 nan 0.000 0.458 214 E N 0.700 120.862 120.200 -0.062 0.000 2.107 214 E HA -0.164 4.199 4.350 0.022 0.000 0.191 214 E C 1.922 178.497 176.600 -0.041 0.000 0.982 214 E CA 0.592 56.965 56.400 -0.045 0.000 0.809 214 E CB 0.007 29.674 29.700 -0.055 0.000 0.756 214 E HN 0.094 nan 8.360 nan 0.000 0.459 215 L N 1.708 122.883 121.223 -0.081 0.000 2.017 215 L HA -0.188 4.165 4.340 0.022 0.000 0.208 215 L C 1.960 178.860 176.870 0.049 0.000 1.073 215 L CA 2.085 56.867 54.840 -0.096 0.000 0.745 215 L CB -0.418 41.517 42.059 -0.207 0.000 0.894 215 L HN 0.012 nan 8.230 nan 0.000 0.432 216 D N -0.953 119.464 120.400 0.027 0.000 2.116 216 D HA -0.274 4.379 4.640 0.022 0.000 0.193 216 D C 1.981 178.323 176.300 0.070 0.000 0.998 216 D CA 1.646 55.681 54.000 0.058 0.000 0.836 216 D CB -0.097 40.708 40.800 0.009 0.000 0.951 216 D HN 0.562 nan 8.370 nan 0.000 0.449 217 Q N -1.062 118.766 119.800 0.046 0.000 2.515 217 Q HA 0.111 4.464 4.340 0.022 0.000 0.212 217 Q C 1.628 177.677 176.000 0.082 0.000 0.970 217 Q CA 0.812 56.644 55.803 0.048 0.000 0.941 217 Q CB 0.409 29.161 28.738 0.025 0.000 0.998 217 Q HN 0.367 nan 8.270 nan 0.000 0.518 218 G N 0.188 109.065 108.800 0.129 0.000 3.044 218 G HA2 -0.089 3.885 3.960 0.022 0.000 0.223 218 G HA3 -0.089 3.885 3.960 0.022 0.000 0.223 218 G C 1.409 176.500 174.900 0.318 0.000 1.123 218 G CA 0.551 45.768 45.100 0.195 0.000 0.765 218 G HN 0.371 nan 8.290 nan 0.000 0.546 219 T N 0.176 114.914 114.554 0.307 0.000 2.777 219 T HA -0.015 4.348 4.350 0.022 0.000 0.266 219 T C 0.674 175.453 174.700 0.131 0.000 1.040 219 T CA 1.254 63.520 62.100 0.275 0.000 1.141 219 T CB -1.120 67.870 68.868 0.203 0.000 0.868 219 T HN 0.205 nan 8.240 nan 0.000 0.444 220 P HA -0.212 nan 4.420 nan 0.000 0.215 220 P C 1.752 179.080 177.300 0.046 0.000 1.163 220 P CA 1.805 64.918 63.100 0.023 0.000 0.894 220 P CB -0.103 31.613 31.700 0.027 0.000 0.791 221 Q N -0.505 119.353 119.800 0.096 0.000 2.096 221 Q HA -0.157 4.197 4.340 0.022 0.000 0.204 221 Q C 1.378 177.461 176.000 0.138 0.000 0.982 221 Q CA 0.938 56.806 55.803 0.107 0.000 0.850 221 Q CB -1.445 27.368 28.738 0.125 0.000 0.901 221 Q HN 0.246 nan 8.270 nan 0.000 0.422 228 Q N 1.663 121.535 119.800 0.119 0.000 2.016 228 Q HA -0.057 4.297 4.340 0.022 0.000 0.200 228 Q C 2.057 178.069 176.000 0.019 0.000 0.978 228 Q CA 2.244 58.082 55.803 0.058 0.000 0.833 228 Q CB -0.015 28.740 28.738 0.029 0.000 0.895 228 Q HN 0.157 nan 8.270 nan 0.000 0.427 229 V N 0.478 120.384 119.914 -0.013 0.000 2.358 229 V HA -0.190 3.944 4.120 0.022 0.000 0.246 229 V C 2.033 178.022 176.094 -0.175 0.000 1.047 229 V CA 1.802 63.961 62.300 -0.235 0.000 1.035 229 V CB -0.783 30.702 31.823 -0.562 0.000 0.658 229 V HN 0.407 nan 8.190 nan 0.000 0.452 230 F N 1.645 121.616 119.950 0.035 0.000 2.134 230 F HA -0.202 4.338 4.527 0.022 0.000 0.299 230 F C 2.426 178.238 175.800 0.020 0.000 1.097 230 F CA 2.193 60.287 58.000 0.156 0.000 1.264 230 F CB -0.184 38.876 39.000 0.101 0.000 1.001 230 F HN 0.209 nan 8.300 nan 0.000 0.479 231 E N 0.419 120.668 120.200 0.082 0.000 2.085 231 E HA -0.248 4.115 4.350 0.022 0.000 0.194 231 E C 2.117 178.657 176.600 -0.100 0.000 0.994 231 E CA 1.888 58.279 56.400 -0.015 0.000 0.801 231 E CB -0.460 29.268 29.700 0.046 0.000 0.743 231 E HN 0.605 nan 8.360 nan 0.000 0.453 232 Q N -0.656 119.083 119.800 -0.102 0.000 2.096 232 Q HA -0.174 4.179 4.340 0.022 0.000 0.204 232 Q C 2.517 178.450 176.000 -0.111 0.000 0.982 232 Q CA 1.690 57.429 55.803 -0.107 0.000 0.850 232 Q CB -0.330 28.323 28.738 -0.141 0.000 0.901 232 Q HN 0.419 nan 8.270 nan 0.000 0.422 233 C N 0.810 120.003 119.300 -0.178 0.000 2.432 233 C HA -0.124 4.349 4.460 0.022 0.000 0.277 233 C C 2.615 177.513 174.990 -0.154 0.000 1.249 233 C CA 0.461 59.396 59.018 -0.140 0.000 1.725 233 C CB -0.804 26.831 27.740 -0.176 0.000 2.028 233 C HN 0.516 nan 8.230 nan 0.000 0.477 234 Q N 0.613 120.216 119.800 -0.329 0.000 2.135 234 Q HA -0.225 4.129 4.340 0.022 0.000 0.204 234 Q C 2.117 178.056 176.000 -0.102 0.000 0.981 234 Q CA 1.625 57.269 55.803 -0.265 0.000 0.856 234 Q CB -0.508 28.063 28.738 -0.277 0.000 0.902 234 Q HN 0.749 nan 8.270 nan 0.000 0.425 235 Q N -0.843 118.923 119.800 -0.057 0.000 2.119 235 Q HA -0.112 4.241 4.340 0.022 0.000 0.201 235 Q C 1.817 177.853 176.000 0.061 0.000 0.972 235 Q CA 0.910 56.713 55.803 0.000 0.000 0.847 235 Q CB -0.131 28.610 28.738 0.004 0.000 0.903 235 Q HN 0.252 nan 8.270 nan 0.000 0.433 236 F N 1.633 121.533 119.950 -0.083 0.000 2.186 236 F HA -0.147 4.393 4.527 0.022 0.000 0.299 236 F C 2.150 177.942 175.800 -0.013 0.000 1.090 236 F CA 1.526 59.485 58.000 -0.067 0.000 1.307 236 F CB 0.025 38.964 39.000 -0.102 0.000 1.019 236 F HN -0.018 nan 8.300 nan 0.000 0.489 237 E N 0.597 120.772 120.200 -0.042 0.000 2.106 237 E HA -0.224 4.139 4.350 0.022 0.000 0.192 237 E C 2.167 178.697 176.600 -0.117 0.000 0.984 237 E CA 1.552 57.884 56.400 -0.113 0.000 0.806 237 E CB -0.454 29.206 29.700 -0.066 0.000 0.750 237 E HN 0.576 nan 8.360 nan 0.000 0.458 238 E N 0.108 120.263 120.200 -0.074 0.000 2.153 238 E HA -0.231 4.132 4.350 0.022 0.000 0.194 238 E C 1.745 178.326 176.600 -0.032 0.000 0.988 238 E CA 1.119 57.489 56.400 -0.050 0.000 0.811 238 E CB 0.063 29.748 29.700 -0.026 0.000 0.746 238 E HN 0.181 nan 8.360 nan 0.000 0.466 239 K N 0.136 120.521 120.400 -0.025 0.000 2.002 239 K HA -0.172 4.161 4.320 0.022 0.000 0.209 239 K C 2.409 179.060 176.600 0.086 0.000 1.048 239 K CA 1.310 57.638 56.287 0.069 0.000 0.930 239 K CB -0.212 32.340 32.500 0.086 0.000 0.714 239 K HN 0.023 nan 8.250 nan 0.000 0.438 240 R N 1.326 121.818 120.500 -0.012 0.000 2.081 240 R HA -0.105 4.248 4.340 0.022 0.000 0.235 240 R C 2.260 178.458 176.300 -0.172 0.000 1.131 240 R CA 1.110 57.085 56.100 -0.209 0.000 0.960 240 R CB -0.220 29.988 30.300 -0.154 0.000 0.856 240 R HN 0.139 nan 8.270 nan 0.000 0.436 241 L N -0.003 121.121 121.223 -0.165 0.000 2.046 241 L HA -0.171 4.182 4.340 0.022 0.000 0.208 241 L C 2.739 179.581 176.870 -0.048 0.000 1.077 241 L CA 1.555 56.307 54.840 -0.147 0.000 0.747 241 L CB -0.457 41.528 42.059 -0.123 0.000 0.896 241 L HN 0.229 nan 8.230 nan 0.000 0.432 242 R N -0.764 119.724 120.500 -0.021 0.000 2.075 242 R HA -0.164 4.190 4.340 0.022 0.000 0.232 242 R C 2.299 178.593 176.300 -0.009 0.000 1.126 242 R CA 1.447 57.544 56.100 -0.005 0.000 0.963 242 R CB -0.445 29.867 30.300 0.020 0.000 0.858 242 R HN 0.182 nan 8.270 nan 0.000 0.435 243 F N 0.771 120.619 119.950 -0.170 0.000 2.126 243 F HA -0.208 4.332 4.527 0.022 0.000 0.299 243 F C 1.710 177.376 175.800 -0.224 0.000 1.096 243 F CA 1.303 59.121 58.000 -0.304 0.000 1.255 243 F CB -0.271 38.246 39.000 -0.804 0.000 0.997 243 F HN -0.140 nan 8.300 nan 0.000 0.479 244 F N 0.857 120.524 119.950 -0.472 0.000 2.134 244 F HA -0.129 4.411 4.527 0.022 0.000 0.299 244 F C 2.799 178.372 175.800 -0.378 0.000 1.097 244 F CA 1.924 59.651 58.000 -0.455 0.000 1.264 244 F CB -0.939 37.910 39.000 -0.253 0.000 1.001 244 F HN -0.074 nan 8.300 nan 0.000 0.479 245 R N 0.457 120.904 120.500 -0.088 0.000 2.096 245 R HA -0.200 4.153 4.340 0.022 0.000 0.235 245 R C 2.222 178.409 176.300 -0.189 0.000 1.127 245 R CA 1.822 57.855 56.100 -0.112 0.000 0.968 245 R CB -0.398 29.860 30.300 -0.070 0.000 0.861 245 R HN 0.392 nan 8.270 nan 0.000 0.440 246 E N -0.260 119.793 120.200 -0.245 0.000 2.072 246 E HA -0.141 4.222 4.350 0.022 0.000 0.191 246 E C 1.799 178.194 176.600 -0.340 0.000 0.985 246 E CA 1.467 57.715 56.400 -0.254 0.000 0.801 246 E CB 0.176 29.744 29.700 -0.220 0.000 0.750 246 E HN 0.234 nan 8.360 nan 0.000 0.452 247 V N 1.375 120.956 119.914 -0.556 0.000 2.379 247 V HA -0.220 3.913 4.120 0.022 0.000 0.245 247 V C 2.444 178.314 176.094 -0.375 0.000 1.044 247 V CA 1.189 63.167 62.300 -0.536 0.000 1.036 247 V CB -0.423 30.899 31.823 -0.835 0.000 0.664 247 V HN 0.343 nan 8.190 nan 0.000 0.453 248 L N -0.599 120.414 121.223 -0.350 0.000 2.083 248 L HA -0.188 4.165 4.340 0.022 0.000 0.209 248 L C 2.418 179.167 176.870 -0.201 0.000 1.083 248 L CA 1.502 56.197 54.840 -0.241 0.000 0.752 248 L CB -0.514 41.437 42.059 -0.181 0.000 0.899 248 L HN 0.323 nan 8.230 nan 0.000 0.433 249 L N -0.530 120.575 121.223 -0.198 0.000 2.141 249 L HA -0.197 4.157 4.340 0.022 0.000 0.209 249 L C 2.466 179.205 176.870 -0.219 0.000 1.094 249 L CA 1.221 55.959 54.840 -0.171 0.000 0.763 249 L CB -0.371 41.602 42.059 -0.144 0.000 0.908 249 L HN 0.312 nan 8.230 nan 0.000 0.437 250 E N -0.613 119.426 120.200 -0.268 0.000 2.107 250 E HA -0.141 4.222 4.350 0.022 0.000 0.191 250 E C 2.258 178.517 176.600 -0.567 0.000 0.982 250 E CA 0.904 57.064 56.400 -0.399 0.000 0.809 250 E CB 0.034 29.551 29.700 -0.305 0.000 0.756 250 E HN 0.268 nan 8.360 nan 0.000 0.459 251 V N 1.815 121.537 119.914 -0.319 0.000 2.427 251 V HA -0.248 3.885 4.120 0.022 0.000 0.248 251 V C 2.515 178.508 176.094 -0.168 0.000 1.051 251 V CA 1.611 63.797 62.300 -0.190 0.000 1.048 251 V CB -0.485 31.270 31.823 -0.113 0.000 0.666 251 V HN 0.290 nan 8.190 nan 0.000 0.456 252 Q N 0.879 120.575 119.800 -0.173 0.000 2.084 252 Q HA -0.270 4.083 4.340 0.022 0.000 0.202 252 Q C 2.341 178.264 176.000 -0.128 0.000 0.978 252 Q CA 2.149 57.877 55.803 -0.125 0.000 0.844 252 Q CB -0.187 28.483 28.738 -0.114 0.000 0.898 252 Q HN 0.669 nan 8.270 nan 0.000 0.426 253 K N -0.689 119.591 120.400 -0.200 0.000 2.026 253 K HA -0.179 4.154 4.320 0.022 0.000 0.208 253 K C 1.877 178.432 176.600 -0.074 0.000 1.048 253 K CA 1.587 57.776 56.287 -0.163 0.000 0.929 253 K CB -0.227 32.139 32.500 -0.224 0.000 0.713 253 K HN 0.457 nan 8.250 nan 0.000 0.439 254 H N 0.049 119.085 119.070 -0.057 0.000 2.421 254 H HA -0.073 4.496 4.556 0.022 0.000 0.298 254 H C 2.020 177.308 175.328 -0.067 0.000 1.087 254 H CA 1.191 57.205 56.048 -0.056 0.000 1.330 254 H CB 0.097 29.831 29.762 -0.048 0.000 1.388 254 H HN 0.145 nan 8.280 nan 0.000 0.526 255 L N 0.213 121.459 121.223 0.038 0.000 2.270 255 L HA -0.037 4.316 4.340 0.022 0.000 0.210 255 L C 0.663 177.498 176.870 -0.058 0.000 1.104 255 L CA 0.031 54.863 54.840 -0.014 0.000 0.804 255 L CB 0.034 42.082 42.059 -0.018 0.000 0.937 255 L HN 0.176 nan 8.230 nan 0.000 0.450 256 D N 1.125 121.491 120.400 -0.058 0.000 2.357 256 D HA 0.014 4.667 4.640 0.022 0.000 0.265 256 D C 0.830 177.071 176.300 -0.100 0.000 1.334 256 D CA 0.445 54.400 54.000 -0.076 0.000 0.984 256 D CB 0.602 41.365 40.800 -0.061 0.000 1.077 256 D HN 0.127 nan 8.370 nan 0.000 0.514 257 L N 2.483 123.606 121.223 -0.166 0.000 2.607 257 L HA -0.016 4.337 4.340 0.022 0.000 0.228 257 L C 2.129 178.862 176.870 -0.229 0.000 1.123 257 L CA 0.140 54.833 54.840 -0.246 0.000 0.890 257 L CB -0.084 41.703 42.059 -0.453 0.000 1.103 257 L HN 0.326 nan 8.230 nan 0.000 0.468 258 S N 0.019 115.631 115.700 -0.147 0.000 2.515 258 S HA -0.082 4.401 4.470 0.022 0.000 0.231 258 S C 1.253 175.851 174.600 -0.003 0.000 0.987 258 S CA 0.704 58.864 58.200 -0.068 0.000 0.936 258 S CB -0.273 62.894 63.200 -0.056 0.000 0.766 258 S HN 0.631 nan 8.310 nan 0.000 0.528 259 N N 0.653 119.347 118.700 -0.010 0.000 2.291 259 N HA 0.139 4.892 4.740 0.022 0.000 0.244 259 N C -0.808 174.717 175.510 0.026 0.000 1.216 259 N CA -0.292 52.765 53.050 0.011 0.000 0.879 259 N CB 0.520 39.005 38.487 -0.004 0.000 1.167 259 N HN 0.248 nan 8.380 nan 0.000 0.515 260 V N 1.515 121.455 119.914 0.044 0.000 2.333 260 V HA 0.443 4.576 4.120 0.022 0.000 0.274 260 V C 1.467 177.626 176.094 0.108 0.000 1.028 260 V CA -0.413 61.925 62.300 0.063 0.000 0.851 260 V CB 0.740 32.596 31.823 0.054 0.000 1.000 260 V HN 0.346 nan 8.190 nan 0.000 0.456 261 A N 4.539 127.406 122.820 0.078 0.000 1.908 261 A HA -0.091 4.242 4.320 0.022 0.000 0.218 261 A C 2.290 179.922 177.584 0.080 0.000 1.181 261 A CA 2.079 54.161 52.037 0.076 0.000 0.627 261 A CB -0.877 18.158 19.000 0.058 0.000 0.818 261 A HN 1.014 nan 8.150 nan 0.000 0.445 262 G N -1.874 106.973 108.800 0.078 0.000 2.475 262 G HA2 -0.319 3.654 3.960 0.022 0.000 0.220 262 G HA3 -0.319 3.654 3.960 0.022 0.000 0.220 262 G C 1.511 176.469 174.900 0.097 0.000 1.125 262 G CA 1.331 46.472 45.100 0.069 0.000 0.755 262 G HN 0.680 nan 8.290 nan 0.000 0.565 263 Y N 1.167 121.481 120.300 0.025 0.000 2.220 263 Y HA 0.046 4.608 4.550 0.021 0.000 0.291 263 Y C 2.780 178.747 175.900 0.112 0.000 1.129 263 Y CA 1.765 59.906 58.100 0.069 0.000 1.161 263 Y CB 0.087 38.588 38.460 0.068 0.000 0.997 263 Y HN 0.145 nan 8.280 nan 0.000 0.522 264 K N 0.032 120.426 120.400 -0.009 0.000 2.217 264 K HA -0.050 4.283 4.320 0.022 0.000 0.202 264 K C 2.250 178.710 176.600 -0.234 0.000 1.051 264 K CA 0.804 56.993 56.287 -0.164 0.000 0.952 264 K CB -0.217 32.212 32.500 -0.119 0.000 0.736 264 K HN 0.368 nan 8.250 nan 0.000 0.453 265 A N 1.711 124.474 122.820 -0.095 0.000 1.933 265 A HA -0.145 4.188 4.320 0.022 0.000 0.218 265 A C 2.095 179.605 177.584 -0.122 0.000 1.175 265 A CA 1.169 53.183 52.037 -0.038 0.000 0.628 265 A CB -0.591 18.411 19.000 0.003 0.000 0.814 265 A HN 0.165 nan 8.150 nan 0.000 0.444 266 I N -1.824 118.605 120.570 -0.235 0.000 2.118 266 I HA -0.330 3.853 4.170 0.022 0.000 0.241 266 I C 2.319 178.076 176.117 -0.601 0.000 1.070 266 I CA 1.773 62.812 61.300 -0.436 0.000 1.327 266 I CB -0.478 37.146 38.000 -0.627 0.000 1.034 266 I HN 0.444 nan 8.210 nan 0.000 0.405 267 Y N -0.611 119.530 120.300 -0.266 0.000 2.395 267 Y HA -0.146 4.416 4.550 0.020 0.000 0.293 267 Y C 2.477 178.310 175.900 -0.112 0.000 1.123 267 Y CA 1.118 59.083 58.100 -0.225 0.000 1.227 267 Y CB -0.710 37.579 38.460 -0.285 0.000 1.012 267 Y HN 0.221 nan 8.280 nan 0.000 0.552 268 H N -0.754 118.303 119.070 -0.021 0.000 2.423 268 H HA -0.134 4.435 4.556 0.023 0.000 0.297 268 H C 1.279 176.572 175.328 -0.059 0.000 1.075 268 H CA 0.916 56.951 56.048 -0.022 0.000 1.342 268 H CB 0.235 29.988 29.762 -0.016 0.000 1.395 268 H HN 0.274 nan 8.280 nan 0.000 0.530 269 D N 0.439 120.852 120.400 0.022 0.000 2.123 269 D HA -0.116 4.537 4.640 0.022 0.000 0.200 269 D C 2.224 178.466 176.300 -0.096 0.000 0.976 269 D CA 0.316 54.289 54.000 -0.045 0.000 0.831 269 D CB -0.191 40.560 40.800 -0.081 0.000 0.974 269 D HN 0.279 nan 8.370 nan 0.000 0.469 270 L N 0.892 122.010 121.223 -0.175 0.000 2.017 270 L HA -0.182 4.171 4.340 0.022 0.000 0.208 270 L C 2.309 179.085 176.870 -0.156 0.000 1.073 270 L CA 1.514 56.201 54.840 -0.255 0.000 0.745 270 L CB -0.137 41.682 42.059 -0.400 0.000 0.894 270 L HN 0.055 nan 8.230 nan 0.000 0.432 271 E N -0.655 119.509 120.200 -0.060 0.000 2.085 271 E HA -0.286 4.078 4.350 0.022 0.000 0.194 271 E C 2.118 178.717 176.600 -0.002 0.000 0.994 271 E CA 1.397 57.797 56.400 0.000 0.000 0.801 271 E CB 0.015 29.750 29.700 0.059 0.000 0.743 271 E HN 0.581 nan 8.360 nan 0.000 0.453 272 Q N -0.124 119.671 119.800 -0.007 0.000 2.084 272 Q HA -0.127 4.226 4.340 0.022 0.000 0.202 272 Q C 2.417 178.411 176.000 -0.010 0.000 0.978 272 Q CA 1.571 57.370 55.803 -0.008 0.000 0.844 272 Q CB -0.011 28.719 28.738 -0.013 0.000 0.898 272 Q HN 0.190 nan 8.270 nan 0.000 0.426 273 S N 0.882 116.565 115.700 -0.028 0.000 2.368 273 S HA -0.114 4.369 4.470 0.022 0.000 0.225 273 S C 1.983 176.589 174.600 0.010 0.000 1.030 273 S CA 0.930 59.120 58.200 -0.018 0.000 0.999 273 S CB -0.190 62.984 63.200 -0.044 0.000 0.844 273 S HN 0.284 nan 8.310 nan 0.000 0.459 274 I N 1.224 121.799 120.570 0.008 0.000 2.179 274 I HA -0.172 4.011 4.170 0.022 0.000 0.242 274 I C 2.557 178.704 176.117 0.049 0.000 1.088 274 I CA 1.174 62.508 61.300 0.057 0.000 1.357 274 I CB -0.323 37.722 38.000 0.075 0.000 1.051 274 I HN 0.158 nan 8.210 nan 0.000 0.409 275 R N 0.826 121.345 120.500 0.032 0.000 2.193 275 R HA -0.085 4.268 4.340 0.022 0.000 0.229 275 R C 2.189 178.505 176.300 0.027 0.000 1.110 275 R CA 1.135 57.252 56.100 0.028 0.000 0.988 275 R CB -0.341 29.971 30.300 0.020 0.000 0.871 275 R HN 0.366 nan 8.270 nan 0.000 0.458 276 A N 1.305 124.140 122.820 0.026 0.000 2.209 276 A HA 0.150 4.484 4.320 0.022 0.000 0.212 276 A C 1.043 178.649 177.584 0.036 0.000 1.158 276 A CA 0.485 52.537 52.037 0.026 0.000 0.742 276 A CB -0.066 18.946 19.000 0.020 0.000 0.790 276 A HN 0.290 nan 8.150 nan 0.000 0.472 277 A N 0.534 123.381 122.820 0.044 0.000 2.524 277 A HA 0.378 4.711 4.320 0.022 0.000 0.250 277 A C -0.262 177.348 177.584 0.044 0.000 1.078 277 A CA 0.134 52.201 52.037 0.051 0.000 0.761 277 A CB -0.002 19.033 19.000 0.058 0.000 1.012 277 A HN 0.240 nan 8.150 nan 0.000 0.500 278 D N 2.546 122.975 120.400 0.048 0.000 2.420 278 D HA 0.501 5.155 4.640 0.022 0.000 0.255 278 D C 0.983 177.317 176.300 0.057 0.000 1.185 278 D CA 0.283 54.312 54.000 0.049 0.000 0.904 278 D CB 1.312 42.142 40.800 0.049 0.000 1.102 278 D HN 0.456 nan 8.370 nan 0.000 0.534 279 A N 3.045 125.896 122.820 0.050 0.000 1.892 279 A HA -0.157 4.176 4.320 0.022 0.000 0.218 279 A C 2.142 179.767 177.584 0.069 0.000 1.188 279 A CA 1.619 53.688 52.037 0.053 0.000 0.631 279 A CB -0.456 18.567 19.000 0.038 0.000 0.822 279 A HN 0.467 nan 8.150 nan 0.000 0.447 280 V N 0.343 120.296 119.914 0.064 0.000 2.255 280 V HA -0.254 3.879 4.120 0.022 0.000 0.247 280 V C 2.595 178.749 176.094 0.100 0.000 1.051 280 V CA 2.223 64.567 62.300 0.074 0.000 1.018 280 V CB -0.851 31.009 31.823 0.060 0.000 0.641 280 V HN 0.543 nan 8.190 nan 0.000 0.445 281 E N 0.113 120.370 120.200 0.096 0.000 2.085 281 E HA -0.247 4.116 4.350 0.022 0.000 0.194 281 E C 1.976 178.678 176.600 0.170 0.000 0.994 281 E CA 1.638 58.109 56.400 0.119 0.000 0.801 281 E CB -0.535 29.220 29.700 0.093 0.000 0.743 281 E HN 0.620 nan 8.360 nan 0.000 0.453 282 D N 0.490 120.982 120.400 0.153 0.000 2.097 282 D HA -0.109 4.544 4.640 0.022 0.000 0.195 282 D C 2.176 178.655 176.300 0.299 0.000 0.989 282 D CA 0.740 54.859 54.000 0.198 0.000 0.827 282 D CB -0.281 40.603 40.800 0.139 0.000 0.966 282 D HN 0.147 nan 8.370 nan 0.000 0.456 283 L N 0.064 121.422 121.223 0.224 0.000 2.156 283 L HA -0.029 4.324 4.340 0.022 0.000 0.208 283 L C 2.513 179.547 176.870 0.273 0.000 1.095 283 L CA 0.579 55.566 54.840 0.244 0.000 0.770 283 L CB -0.282 41.862 42.059 0.142 0.000 0.914 283 L HN -0.028 nan 8.230 nan 0.000 0.439 284 R N -0.144 120.489 120.500 0.222 0.000 2.091 284 R HA -0.255 4.098 4.340 0.022 0.000 0.238 284 R C 2.263 178.685 176.300 0.203 0.000 1.136 284 R CA 2.103 58.309 56.100 0.177 0.000 0.959 284 R CB -0.445 29.943 30.300 0.147 0.000 0.856 284 R HN 0.409 nan 8.270 nan 0.000 0.437 285 W N 0.309 121.677 121.300 0.114 0.000 2.358 285 W HA -0.219 4.455 4.660 0.023 0.000 0.303 285 W C 1.783 178.377 176.519 0.126 0.000 1.208 285 W CA 1.469 58.872 57.345 0.096 0.000 1.274 285 W CB -0.528 28.995 29.460 0.105 0.000 1.138 285 W HN 0.098 nan 8.180 nan 0.000 0.515 286 F N 1.318 121.446 119.950 0.296 0.000 2.134 286 F HA -0.178 4.362 4.527 0.022 0.000 0.299 286 F C 2.750 178.522 175.800 -0.047 0.000 1.097 286 F CA 2.502 60.609 58.000 0.178 0.000 1.264 286 F CB -0.711 38.461 39.000 0.286 0.000 1.001 286 F HN -0.190 nan 8.300 nan 0.000 0.479 287 R N 0.144 120.706 120.500 0.103 0.000 2.073 287 R HA -0.152 4.201 4.340 0.022 0.000 0.234 287 R C 2.234 178.422 176.300 -0.186 0.000 1.134 287 R CA 1.439 57.536 56.100 -0.005 0.000 0.952 287 R CB -0.613 29.723 30.300 0.061 0.000 0.850 287 R HN 0.334 nan 8.270 nan 0.000 0.433 288 A N 0.127 122.795 122.820 -0.254 0.000 2.067 288 A HA -0.055 4.278 4.320 0.022 0.000 0.217 288 A C 1.218 178.474 177.584 -0.547 0.000 1.156 288 A CA 1.299 53.138 52.037 -0.329 0.000 0.683 288 A CB -0.098 18.744 19.000 -0.264 0.000 0.808 288 A HN 0.447 nan 8.150 nan 0.000 0.455 289 N N -1.832 116.330 118.700 -0.897 0.000 2.227 289 N HA 0.120 4.873 4.740 0.022 0.000 0.196 289 N C 0.707 175.466 175.510 -1.251 0.000 1.142 289 N CA 0.385 52.719 53.050 -1.193 0.000 0.887 289 N CB 0.409 37.667 38.487 -2.049 0.000 1.022 289 N HN 0.516 nan 8.380 nan 0.000 0.500 290 H N -2.244 116.354 119.070 -0.786 0.000 3.787 290 H HA 0.387 4.956 4.556 0.022 0.000 0.262 290 H C 0.758 175.757 175.328 -0.549 0.000 1.181 290 H CA 0.176 55.774 56.048 -0.751 0.000 1.159 290 H CB 0.905 29.897 29.762 -1.284 0.000 1.563 290 H HN 0.108 nan 8.280 nan 0.000 0.699 291 G N 0.932 109.530 108.800 -0.336 0.000 3.122 291 G HA2 0.267 4.240 3.960 0.022 0.000 0.180 291 G HA3 0.267 4.240 3.960 0.022 0.000 0.180 291 G C -1.426 173.416 174.900 -0.097 0.000 1.279 291 G CA -0.894 44.125 45.100 -0.136 0.000 0.987 291 G HN -0.143 nan 8.290 nan 0.000 0.589 292 P HA 0.023 nan 4.420 nan 0.000 0.218 292 P C 1.278 178.565 177.300 -0.023 0.000 1.146 292 P CA 1.310 64.409 63.100 -0.002 0.000 0.820 292 P CB -0.137 31.581 31.700 0.030 0.000 0.778 298 W N 2.632 123.927 121.300 -0.009 0.000 2.170 298 W HA 0.280 4.953 4.660 0.022 0.000 0.342 298 W C -1.066 175.454 176.519 0.001 0.000 1.294 298 W CA -0.533 56.810 57.345 -0.004 0.000 1.246 298 W CB -0.332 29.127 29.460 -0.002 0.000 1.156 298 W HN 0.249 nan 8.180 nan 0.000 0.572 299 P HA 0.025 nan 4.420 nan 0.000 0.269 299 P C -1.004 176.378 177.300 0.136 0.000 1.217 299 P CA 0.115 63.292 63.100 0.129 0.000 0.783 299 P CB 0.975 32.739 31.700 0.107 0.000 0.898 300 Q N -0.240 119.622 119.800 0.104 0.000 2.738 300 Q HA 0.392 4.745 4.340 0.022 0.000 0.301 300 Q C -1.090 174.992 176.000 0.138 0.000 0.901 300 Q CA -1.018 54.861 55.803 0.127 0.000 0.756 300 Q CB 0.269 29.082 28.738 0.124 0.000 1.463 300 Q HN 0.191 nan 8.270 nan 0.000 0.432 301 F N 1.661 121.625 119.950 0.023 0.000 2.580 301 F HA 0.042 4.582 4.527 0.022 0.000 0.398 301 F C -0.455 175.354 175.800 0.014 0.000 1.023 301 F CA 1.098 59.108 58.000 0.016 0.000 1.188 301 F CB 0.352 39.359 39.000 0.012 0.000 1.005 301 F HN 0.435 nan 8.300 nan 0.000 0.546 302 E N 6.003 125.933 120.200 -0.450 0.000 2.255 302 E HA 0.203 4.567 4.350 0.022 0.000 0.256 302 E C -0.820 175.507 176.600 -0.455 0.000 0.887 302 E CA -0.736 55.472 56.400 -0.319 0.000 0.782 302 E CB 1.433 31.040 29.700 -0.156 0.000 1.214 302 E HN 0.693 nan 8.360 nan 0.000 0.417 303 E N 0.000 119.984 120.200 -0.360 0.000 2.725 303 E HA 0.000 4.363 4.350 0.022 0.000 0.291 303 E CA 0.000 56.240 56.400 -0.266 0.000 0.976 303 E CB 0.000 29.594 29.700 -0.177 0.000 0.812 303 E HN 0.000 nan 8.360 nan 0.000 0.440