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 2aam_1_B DATA FIRST_RESID 27 DATA SEQUENCE TEGWFXPFDN WLYQLQNADP VEISSSGFEI AVIDYSKDGS ESGEYSPEEI DATA SEQUENCE KIXVDAGVVP VAYVNIGQAE DYRFYWKESW YTNTPEWLGE EDPAWPGNYF DATA SEQUENCE VKYWYNEWKE IVFSYLDRVI DQGFKGIYLD RIDSFEYWAQ EGVISRRSAA DATA SEQUENCE RKXINFVLEI AEYVRERKPD XLIIPQNGEN ILDFDDGQLA STVSGWAVEN DATA SEQUENCE LFYLKTIPLE ENETKSRLEY LIRLNRKGKF ILSVDYVDDG SDSFENISRI DATA SEQUENCE LDYYEKAKRN GCIPYAARSD LELDEXNVIE GIQPPEA 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 27 T HA 0.000 nan 4.350 nan 0.000 0.228 27 T C 0.000 174.063 174.700 -1.061 0.000 1.109 27 T CA 0.000 61.761 62.100 -0.564 0.000 1.349 27 T CB 0.000 68.555 68.868 -0.521 0.000 0.612 28 E N 1.901 121.728 120.200 -0.622 0.000 2.230 28 E HA 0.145 4.503 4.350 0.014 0.000 0.192 28 E C 1.539 177.957 176.600 -0.303 0.000 0.987 28 E CA 0.445 56.549 56.400 -0.494 0.000 0.841 28 E CB -0.273 29.336 29.700 -0.151 0.000 0.783 28 E HN 0.795 nan 8.360 nan 0.000 0.481 29 G N 1.544 110.212 108.800 -0.220 0.000 2.852 29 G HA2 0.023 3.992 3.960 0.014 0.000 0.280 29 G HA3 0.023 3.992 3.960 0.014 0.000 0.280 29 G C -0.802 174.073 174.900 -0.042 0.000 0.731 29 G CA -0.483 44.575 45.100 -0.069 0.000 2.037 29 G HN 0.110 nan 8.290 nan 0.000 0.560 30 W N 0.369 121.718 121.300 0.081 0.000 2.093 30 W HA 0.511 5.176 4.660 0.009 0.000 0.352 30 W C 0.719 177.341 176.519 0.172 0.000 1.294 30 W CA -0.935 56.479 57.345 0.116 0.000 1.290 30 W CB 0.516 30.032 29.460 0.093 0.000 1.149 30 W HN 0.308 nan 8.180 nan 0.000 0.606 34 F N 1.103 120.897 119.950 -0.261 0.000 2.508 34 F HA 0.411 4.946 4.527 0.013 0.000 0.325 34 F C 1.511 177.270 175.800 -0.068 0.000 1.090 34 F CA -0.787 57.122 58.000 -0.153 0.000 0.945 34 F CB 1.657 40.547 39.000 -0.183 0.000 1.156 34 F HN -0.312 nan 8.300 nan 0.000 0.463 35 D N 0.800 121.298 120.400 0.164 0.000 2.347 35 D HA 0.004 4.653 4.640 0.014 0.000 0.215 35 D C -0.327 176.075 176.300 0.170 0.000 0.976 35 D CA 0.939 55.013 54.000 0.122 0.000 0.884 35 D CB 0.016 40.867 40.800 0.085 0.000 0.915 35 D HN 0.693 nan 8.370 nan 0.000 0.526 36 N N -1.350 117.499 118.700 0.247 0.000 3.227 36 N HA 0.291 5.039 4.740 0.014 0.000 0.241 36 N C -1.573 174.195 175.510 0.429 0.000 1.480 36 N CA -1.055 52.200 53.050 0.341 0.000 0.886 36 N CB 0.365 39.050 38.487 0.331 0.000 1.406 36 N HN -0.038 nan 8.380 nan 0.000 0.514 37 W N -0.515 120.877 121.300 0.152 0.000 3.074 37 W HA 0.768 5.435 4.660 0.012 0.000 0.332 37 W C -2.364 173.926 176.519 -0.382 0.000 1.253 37 W CA -0.962 56.337 57.345 -0.077 0.000 1.180 37 W CB 0.385 29.723 29.460 -0.203 0.000 1.445 37 W HN 0.662 nan 8.180 nan 0.000 0.573 38 L N 3.156 123.917 121.223 -0.770 0.000 2.341 38 L HA 0.598 4.946 4.340 0.014 0.000 0.278 38 L C -1.835 174.345 176.870 -1.151 0.000 1.005 38 L CA -0.822 53.098 54.840 -1.534 0.000 0.818 38 L CB 1.596 42.819 42.059 -1.395 0.000 1.259 38 L HN 0.357 nan 8.230 nan 0.000 0.418 39 Y N 4.633 123.886 120.300 -1.745 0.000 2.328 39 Y HA 0.579 5.138 4.550 0.014 0.000 0.333 39 Y C -1.052 174.544 175.900 -0.506 0.000 0.958 39 Y CA -0.820 56.741 58.100 -0.899 0.000 1.167 39 Y CB 1.168 39.120 38.460 -0.845 0.000 1.151 39 Y HN 0.797 nan 8.280 nan 0.000 0.470 40 Q N 6.911 126.564 119.800 -0.244 0.000 2.374 40 Q HA 0.371 4.719 4.340 0.014 0.000 0.250 40 Q C -1.328 174.580 176.000 -0.152 0.000 0.918 40 Q CA -0.201 55.475 55.803 -0.212 0.000 0.778 40 Q CB 1.004 29.647 28.738 -0.158 0.000 1.328 40 Q HN 0.936 nan 8.270 nan 0.000 0.445 41 L N 1.983 123.079 121.223 -0.211 0.000 2.640 41 L HA 0.289 4.638 4.340 0.014 0.000 0.230 41 L C 0.106 176.934 176.870 -0.070 0.000 1.123 41 L CA 0.346 55.090 54.840 -0.159 0.000 0.900 41 L CB 0.524 42.383 42.059 -0.334 0.000 1.146 41 L HN 0.553 nan 8.230 nan 0.000 0.484 42 Q N -0.248 119.516 119.800 -0.060 0.000 2.389 42 Q HA 0.344 4.692 4.340 0.014 0.000 0.277 42 Q C -0.466 175.532 176.000 -0.004 0.000 1.082 42 Q CA -0.876 54.909 55.803 -0.031 0.000 0.810 42 Q CB 1.788 30.492 28.738 -0.056 0.000 1.374 42 Q HN 0.048 nan 8.270 nan 0.000 0.422 43 N N -0.957 117.752 118.700 0.015 0.000 2.741 43 N HA -0.189 4.560 4.740 0.014 0.000 0.250 43 N C -0.795 174.749 175.510 0.057 0.000 1.115 43 N CA 1.093 54.160 53.050 0.028 0.000 0.724 43 N CB -1.243 37.248 38.487 0.006 0.000 1.090 43 N HN 0.742 nan 8.380 nan 0.000 0.558 44 A N 0.745 123.626 122.820 0.103 0.000 2.451 44 A HA 0.321 4.649 4.320 0.014 0.000 0.266 44 A C 0.231 177.881 177.584 0.109 0.000 1.119 44 A CA 0.062 52.150 52.037 0.085 0.000 0.786 44 A CB 0.397 19.448 19.000 0.085 0.000 1.061 44 A HN 0.202 nan 8.150 nan 0.000 0.503 45 D N 3.354 123.783 120.400 0.047 0.000 2.414 45 D HA 0.470 5.118 4.640 0.014 0.000 0.232 45 D C -2.087 174.211 176.300 -0.003 0.000 1.070 45 D CA -2.024 52.004 54.000 0.046 0.000 0.839 45 D CB 1.665 42.491 40.800 0.042 0.000 1.079 45 D HN 0.130 nan 8.370 nan 0.000 0.521 46 P HA -0.080 nan 4.420 nan 0.000 0.221 46 P C 1.450 178.730 177.300 -0.034 0.000 1.150 46 P CA 0.266 63.318 63.100 -0.079 0.000 0.800 46 P CB 0.456 32.072 31.700 -0.140 0.000 0.787 47 V N 0.447 120.355 119.914 -0.010 0.000 2.295 47 V HA -0.245 3.883 4.120 0.014 0.000 0.246 47 V C 2.496 178.596 176.094 0.010 0.000 1.049 47 V CA 2.006 64.307 62.300 0.001 0.000 1.024 47 V CB -1.081 30.747 31.823 0.008 0.000 0.648 47 V HN 0.216 nan 8.190 nan 0.000 0.447 48 E N -0.051 120.160 120.200 0.018 0.000 2.106 48 E HA -0.196 4.162 4.350 0.014 0.000 0.192 48 E C 2.184 178.812 176.600 0.047 0.000 0.984 48 E CA 1.396 57.815 56.400 0.032 0.000 0.806 48 E CB -0.109 29.612 29.700 0.036 0.000 0.750 48 E HN 0.629 nan 8.360 nan 0.000 0.458 49 I N 1.083 121.674 120.570 0.034 0.000 2.252 49 I HA -0.240 3.938 4.170 0.014 0.000 0.245 49 I C 2.707 178.857 176.117 0.055 0.000 1.102 49 I CA 1.203 62.535 61.300 0.053 0.000 1.385 49 I CB -0.334 37.667 38.000 0.001 0.000 1.064 49 I HN 0.180 nan 8.210 nan 0.000 0.414 50 S N 0.247 115.959 115.700 0.021 0.000 2.399 50 S HA -0.157 4.321 4.470 0.014 0.000 0.231 50 S C 1.822 176.437 174.600 0.024 0.000 1.022 50 S CA 1.294 59.503 58.200 0.016 0.000 0.983 50 S CB -0.591 62.607 63.200 -0.003 0.000 0.803 50 S HN 0.517 nan 8.310 nan 0.000 0.480 51 S N 0.926 116.641 115.700 0.025 0.000 2.582 51 S HA 0.256 4.735 4.470 0.014 0.000 0.234 51 S C 1.437 176.048 174.600 0.018 0.000 0.961 51 S CA 0.170 58.381 58.200 0.018 0.000 0.953 51 S CB -0.025 63.182 63.200 0.011 0.000 0.800 51 S HN 0.662 nan 8.310 nan 0.000 0.471 52 S N 0.563 116.288 115.700 0.042 0.000 2.470 52 S HA 0.400 4.879 4.470 0.014 0.000 0.225 52 S C 1.816 176.372 174.600 -0.073 0.000 1.006 52 S CA 0.763 58.982 58.200 0.033 0.000 0.934 52 S CB -0.638 62.668 63.200 0.176 0.000 0.778 52 S HN 1.473 nan 8.310 nan 0.000 0.517 53 G N 0.221 108.994 108.800 -0.044 0.000 2.217 53 G HA2 -0.233 3.735 3.960 0.014 0.000 0.246 53 G HA3 -0.233 3.735 3.960 0.014 0.000 0.246 53 G C -0.090 174.751 174.900 -0.098 0.000 0.990 53 G CA 0.003 45.046 45.100 -0.096 0.000 0.627 53 G HN 0.476 nan 8.290 nan 0.000 0.522 54 F N 2.071 122.034 119.950 0.021 0.000 2.538 54 F HA 0.391 4.927 4.527 0.014 0.000 0.371 54 F C 1.702 177.510 175.800 0.014 0.000 1.087 54 F CA 0.548 58.556 58.000 0.015 0.000 1.250 54 F CB 0.739 39.725 39.000 -0.022 0.000 1.110 54 F HN 0.195 nan 8.300 nan 0.000 0.570 55 E N 2.424 122.763 120.200 0.232 0.000 2.216 55 E HA 0.106 4.464 4.350 0.014 0.000 0.192 55 E C 0.165 176.804 176.600 0.065 0.000 0.973 55 E CA 0.541 57.035 56.400 0.156 0.000 0.851 55 E CB 0.749 30.585 29.700 0.226 0.000 0.804 55 E HN 0.512 nan 8.360 nan 0.000 0.477 56 I N -0.159 120.390 120.570 -0.034 0.000 2.619 56 I HA 0.484 4.662 4.170 0.014 0.000 0.292 56 I C -1.954 174.114 176.117 -0.082 0.000 1.100 56 I CA -0.868 60.322 61.300 -0.184 0.000 1.043 56 I CB 1.872 39.454 38.000 -0.697 0.000 1.239 56 I HN -0.148 nan 8.210 nan 0.000 0.420 57 A N 6.977 129.761 122.820 -0.061 0.000 2.353 57 A HA 0.670 4.999 4.320 0.014 0.000 0.299 57 A C -1.458 176.122 177.584 -0.008 0.000 1.089 57 A CA -0.479 51.509 52.037 -0.081 0.000 0.736 57 A CB 1.502 20.447 19.000 -0.091 0.000 1.195 57 A HN 0.439 nan 8.150 nan 0.000 0.447 58 V N 5.110 125.019 119.914 -0.008 0.000 2.334 58 V HA 0.420 4.548 4.120 0.014 0.000 0.267 58 V C 0.271 176.403 176.094 0.063 0.000 1.040 58 V CA 0.071 62.369 62.300 -0.002 0.000 0.866 58 V CB -0.093 31.605 31.823 -0.208 0.000 1.019 58 V HN 0.776 nan 8.190 nan 0.000 0.468 59 I N 0.668 121.306 120.570 0.115 0.000 3.264 59 I HA 0.764 4.942 4.170 0.014 0.000 0.309 59 I C -0.389 175.860 176.117 0.221 0.000 1.099 59 I CA -1.061 60.326 61.300 0.145 0.000 0.989 59 I CB 2.027 40.110 38.000 0.139 0.000 1.250 59 I HN 0.374 nan 8.210 nan 0.000 0.478 60 D N 0.037 120.606 120.400 0.282 0.000 2.329 60 D HA 0.145 4.793 4.640 0.014 0.000 0.246 60 D C 0.388 177.030 176.300 0.571 0.000 1.111 60 D CA -0.157 54.080 54.000 0.395 0.000 0.941 60 D CB 0.757 41.758 40.800 0.336 0.000 1.169 60 D HN 0.583 nan 8.370 nan 0.000 0.441 61 Y N 1.257 121.781 120.300 0.373 0.000 2.583 61 Y HA 0.229 4.787 4.550 0.014 0.000 0.293 61 Y C -0.042 176.143 175.900 0.475 0.000 1.157 61 Y CA -0.242 58.157 58.100 0.499 0.000 1.315 61 Y CB -0.253 38.423 38.460 0.360 0.000 1.021 61 Y HN 0.110 nan 8.280 nan 0.000 0.536 62 S N -0.204 115.486 115.700 -0.018 0.000 2.548 62 S HA 0.379 4.857 4.470 0.014 0.000 0.286 62 S C 0.382 174.760 174.600 -0.369 0.000 1.098 62 S CA -0.899 57.037 58.200 -0.440 0.000 0.930 62 S CB 1.567 64.533 63.200 -0.390 0.000 1.070 62 S HN 0.318 nan 8.310 nan 0.000 0.480 63 K N 0.975 120.983 120.400 -0.653 0.000 2.211 63 K HA -0.029 4.299 4.320 0.014 0.000 0.203 63 K C 0.165 176.665 176.600 -0.167 0.000 1.050 63 K CA 1.568 57.611 56.287 -0.406 0.000 0.945 63 K CB -0.037 32.222 32.500 -0.403 0.000 0.732 63 K HN 0.703 nan 8.250 nan 0.000 0.451 64 D N -2.390 117.918 120.400 -0.154 0.000 2.556 64 D HA 0.136 4.785 4.640 0.014 0.000 0.237 64 D C 0.915 177.159 176.300 -0.094 0.000 1.296 64 D CA 0.298 54.230 54.000 -0.115 0.000 0.807 64 D CB 0.572 41.306 40.800 -0.110 0.000 1.084 64 D HN 0.117 nan 8.370 nan 0.000 0.510 65 G N 0.486 109.297 108.800 0.018 0.000 2.253 65 G HA2 -0.299 3.669 3.960 0.014 0.000 0.251 65 G HA3 -0.299 3.669 3.960 0.014 0.000 0.251 65 G C 0.521 175.640 174.900 0.364 0.000 0.998 65 G CA 0.532 45.791 45.100 0.266 0.000 0.621 65 G HN 0.984 nan 8.290 nan 0.000 0.524 66 S N -0.260 115.533 115.700 0.155 0.000 2.693 66 S HA 0.632 5.110 4.470 0.014 0.000 0.276 66 S C 1.123 175.758 174.600 0.059 0.000 1.192 66 S CA 0.688 58.976 58.200 0.145 0.000 0.994 66 S CB 2.247 65.491 63.200 0.073 0.000 1.012 66 S HN 0.559 nan 8.310 nan 0.000 0.550 67 E N 0.941 121.203 120.200 0.103 0.000 2.085 67 E HA -0.201 4.158 4.350 0.014 0.000 0.194 67 E C 1.867 178.437 176.600 -0.049 0.000 0.994 67 E CA 1.846 58.278 56.400 0.053 0.000 0.801 67 E CB -0.416 29.349 29.700 0.109 0.000 0.743 67 E HN 0.812 nan 8.360 nan 0.000 0.453 68 S N -0.992 114.685 115.700 -0.039 0.000 2.453 68 S HA 0.012 4.491 4.470 0.014 0.000 0.231 68 S C 1.927 176.459 174.600 -0.113 0.000 1.005 68 S CA 0.604 58.768 58.200 -0.060 0.000 0.949 68 S CB 0.090 63.268 63.200 -0.036 0.000 0.774 68 S HN 0.333 nan 8.310 nan 0.000 0.510 69 G N 0.644 109.348 108.800 -0.160 0.000 2.985 69 G HA2 0.170 4.138 3.960 0.014 0.000 0.209 69 G HA3 0.170 4.138 3.960 0.014 0.000 0.209 69 G C 0.102 174.758 174.900 -0.406 0.000 1.165 69 G CA -0.554 44.392 45.100 -0.256 0.000 0.776 69 G HN 0.557 nan 8.290 nan 0.000 0.541 70 E N 0.655 120.628 120.200 -0.378 0.000 2.585 70 E HA -0.008 4.350 4.350 0.014 0.000 0.252 70 E C -0.552 175.876 176.600 -0.286 0.000 0.981 70 E CA -0.093 56.031 56.400 -0.460 0.000 0.943 70 E CB 0.314 29.808 29.700 -0.342 0.000 0.923 70 E HN 0.385 nan 8.360 nan 0.000 0.486 71 Y N 1.742 121.976 120.300 -0.110 0.000 2.712 71 Y HA -0.096 4.463 4.550 0.014 0.000 0.333 71 Y C 1.306 177.189 175.900 -0.029 0.000 1.225 71 Y CA -0.014 58.063 58.100 -0.038 0.000 1.499 71 Y CB 0.365 38.829 38.460 0.007 0.000 1.288 71 Y HN 0.396 nan 8.280 nan 0.000 0.575 72 S N 3.214 118.995 115.700 0.134 0.000 2.632 72 S HA 0.266 4.744 4.470 0.014 0.000 0.267 72 S C -1.963 172.664 174.600 0.045 0.000 1.276 72 S CA -1.246 56.993 58.200 0.066 0.000 0.998 72 S CB 1.486 64.709 63.200 0.039 0.000 0.953 72 S HN 0.408 nan 8.310 nan 0.000 0.547 73 P HA -0.090 nan 4.420 nan 0.000 0.215 73 P C 1.077 178.359 177.300 -0.029 0.000 1.153 73 P CA 1.262 64.356 63.100 -0.009 0.000 0.853 73 P CB -0.029 31.675 31.700 0.005 0.000 0.788 74 E N -0.026 120.168 120.200 -0.010 0.000 2.058 74 E HA -0.209 4.150 4.350 0.014 0.000 0.194 74 E C 1.961 178.546 176.600 -0.026 0.000 0.997 74 E CA 1.379 57.770 56.400 -0.013 0.000 0.801 74 E CB -0.853 28.847 29.700 -0.000 0.000 0.746 74 E HN 0.425 nan 8.360 nan 0.000 0.450 75 E N -0.210 119.984 120.200 -0.011 0.000 2.110 75 E HA -0.151 4.207 4.350 0.014 0.000 0.193 75 E C 1.829 178.360 176.600 -0.115 0.000 0.988 75 E CA 0.719 57.107 56.400 -0.019 0.000 0.804 75 E CB -0.020 29.730 29.700 0.083 0.000 0.745 75 E HN 0.197 nan 8.360 nan 0.000 0.458 76 I N 1.142 121.611 120.570 -0.168 0.000 2.353 76 I HA -0.186 3.993 4.170 0.014 0.000 0.248 76 I C 2.288 178.288 176.117 -0.195 0.000 1.119 76 I CA 1.196 62.319 61.300 -0.294 0.000 1.417 76 I CB -0.739 37.003 38.000 -0.431 0.000 1.078 76 I HN 0.038 nan 8.210 nan 0.000 0.421 77 K N 1.002 121.329 120.400 -0.122 0.000 2.283 77 K HA -0.057 4.272 4.320 0.014 0.000 0.202 77 K C 1.182 177.745 176.600 -0.060 0.000 1.048 77 K CA 0.300 56.540 56.287 -0.078 0.000 0.948 77 K CB 0.120 32.591 32.500 -0.049 0.000 0.742 77 K HN 0.138 nan 8.250 nan 0.000 0.458 81 D N 1.863 122.253 120.400 -0.018 0.000 2.219 81 D HA 0.041 4.689 4.640 0.014 0.000 0.205 81 D C 1.863 178.162 176.300 -0.001 0.000 0.970 81 D CA 1.568 55.563 54.000 -0.008 0.000 0.851 81 D CB -0.008 40.785 40.800 -0.011 0.000 0.943 81 D HN 0.560 nan 8.370 nan 0.000 0.488 82 A N -0.426 122.394 122.820 -0.001 0.000 2.238 82 A HA 0.422 4.750 4.320 0.014 0.000 0.208 82 A C 1.728 179.322 177.584 0.017 0.000 1.177 82 A CA 0.925 52.966 52.037 0.007 0.000 0.804 82 A CB -0.305 18.699 19.000 0.007 0.000 0.823 82 A HN 0.225 nan 8.150 nan 0.000 0.482 83 G N -1.366 107.445 108.800 0.019 0.000 2.136 83 G HA2 -0.197 3.771 3.960 0.014 0.000 0.242 83 G HA3 -0.197 3.771 3.960 0.014 0.000 0.242 83 G C 0.140 175.069 174.900 0.048 0.000 0.989 83 G CA 0.165 45.285 45.100 0.033 0.000 0.682 83 G HN 0.764 nan 8.290 nan 0.000 0.522 84 V N 0.767 120.704 119.914 0.037 0.000 2.583 84 V HA 0.429 4.557 4.120 0.014 0.000 0.287 84 V C 1.076 177.190 176.094 0.034 0.000 1.051 84 V CA -0.540 61.785 62.300 0.042 0.000 1.010 84 V CB 1.847 33.687 31.823 0.028 0.000 0.988 84 V HN 0.279 nan 8.190 nan 0.000 0.478 85 V N 7.782 127.721 119.914 0.041 0.000 2.356 85 V HA 0.224 4.353 4.120 0.014 0.000 0.258 85 V C -1.927 174.183 176.094 0.026 0.000 1.065 85 V CA -1.402 60.921 62.300 0.039 0.000 0.935 85 V CB 0.664 32.514 31.823 0.045 0.000 1.061 85 V HN 0.769 nan 8.190 nan 0.000 0.484 86 P HA 0.369 nan 4.420 nan 0.000 0.285 86 P C -0.810 176.696 177.300 0.345 0.000 1.259 86 P CA -0.180 62.996 63.100 0.126 0.000 0.794 86 P CB 1.917 33.585 31.700 -0.053 0.000 0.940 87 V N 2.667 122.791 119.914 0.351 0.000 2.656 87 V HA 0.632 4.760 4.120 0.014 0.000 0.307 87 V C 0.110 176.236 176.094 0.054 0.000 1.051 87 V CA -0.938 61.508 62.300 0.243 0.000 0.893 87 V CB 1.975 33.866 31.823 0.113 0.000 0.999 87 V HN 0.704 nan 8.190 nan 0.000 0.426 88 A N 3.570 126.178 122.820 -0.353 0.000 2.276 88 A HA 0.646 4.974 4.320 0.014 0.000 0.316 88 A C -0.868 176.623 177.584 -0.155 0.000 1.229 88 A CA -0.439 51.223 52.037 -0.625 0.000 0.851 88 A CB 0.278 18.524 19.000 -1.256 0.000 1.165 88 A HN 0.905 nan 8.150 nan 0.000 0.513 89 Y N 3.046 123.292 120.300 -0.090 0.000 2.632 89 Y HA 0.368 4.926 4.550 0.014 0.000 0.329 89 Y C -0.511 175.352 175.900 -0.061 0.000 1.174 89 Y CA 0.733 58.861 58.100 0.046 0.000 1.469 89 Y CB 0.473 39.019 38.460 0.144 0.000 1.242 89 Y HN 0.410 nan 8.280 nan 0.000 0.540 90 V N 6.847 126.393 119.914 -0.614 0.000 2.524 90 V HA 0.166 4.294 4.120 0.014 0.000 0.297 90 V C -0.635 175.033 176.094 -0.710 0.000 1.035 90 V CA -1.297 60.576 62.300 -0.710 0.000 0.867 90 V CB 1.546 32.925 31.823 -0.739 0.000 1.004 90 V HN 0.784 nan 8.190 nan 0.000 0.426 91 N N 4.458 122.882 118.700 -0.459 0.000 2.415 91 N HA 0.276 5.025 4.740 0.014 0.000 0.246 91 N C 0.615 176.159 175.510 0.057 0.000 1.078 91 N CA -0.330 52.619 53.050 -0.168 0.000 0.942 91 N CB 1.102 39.657 38.487 0.113 0.000 1.140 91 N HN 0.833 nan 8.380 nan 0.000 0.501 92 I N 0.225 120.804 120.570 0.015 0.000 3.956 92 I HA 0.445 4.623 4.170 0.014 0.000 0.333 92 I C 1.099 177.503 176.117 0.480 0.000 1.302 92 I CA -0.137 61.289 61.300 0.211 0.000 1.122 92 I CB 0.579 38.474 38.000 -0.174 0.000 1.013 92 I HN 0.368 nan 8.210 nan 0.000 0.405 93 G N 0.461 109.411 108.800 0.251 0.000 3.192 93 G HA2 0.414 4.382 3.960 0.014 0.000 0.239 93 G HA3 0.414 4.382 3.960 0.014 0.000 0.239 93 G C 0.174 175.139 174.900 0.108 0.000 1.084 93 G CA -0.023 45.202 45.100 0.207 0.000 0.784 93 G HN 0.420 nan 8.290 nan 0.000 0.540 94 Q N -0.823 118.997 119.800 0.033 0.000 2.391 94 Q HA 0.590 4.939 4.340 0.014 0.000 0.279 94 Q C -1.248 174.789 176.000 0.062 0.000 1.028 94 Q CA -0.911 54.850 55.803 -0.070 0.000 0.836 94 Q CB 2.389 31.060 28.738 -0.112 0.000 1.414 94 Q HN 0.148 nan 8.270 nan 0.000 0.397 95 A N 1.535 124.408 122.820 0.088 0.000 2.310 95 A HA 0.534 4.862 4.320 0.014 0.000 0.299 95 A C -0.725 177.195 177.584 0.559 0.000 1.147 95 A CA -0.320 52.055 52.037 0.563 0.000 0.818 95 A CB 0.565 19.956 19.000 0.651 0.000 1.096 95 A HN 0.655 nan 8.150 nan 0.000 0.495 96 E N 1.110 121.608 120.200 0.497 0.000 2.158 96 E HA 0.211 4.569 4.350 0.014 0.000 0.271 96 E C -0.574 175.839 176.600 -0.311 0.000 0.911 96 E CA -0.565 55.834 56.400 -0.001 0.000 0.767 96 E CB 1.399 30.942 29.700 -0.262 0.000 1.120 96 E HN 0.733 nan 8.360 nan 0.000 0.405 97 D N 2.104 122.215 120.400 -0.482 0.000 2.378 97 D HA -0.181 4.467 4.640 0.014 0.000 0.227 97 D C 0.756 176.678 176.300 -0.629 0.000 1.012 97 D CA 0.628 53.992 54.000 -1.060 0.000 0.905 97 D CB -0.218 39.981 40.800 -1.001 0.000 0.895 97 D HN 0.611 nan 8.370 nan 0.000 0.532 98 Y N -1.716 118.440 120.300 -0.239 0.000 2.557 98 Y HA 0.463 5.022 4.550 0.014 0.000 0.247 98 Y C 0.438 176.274 175.900 -0.107 0.000 1.164 98 Y CA -1.169 56.847 58.100 -0.140 0.000 1.218 98 Y CB -0.004 38.414 38.460 -0.070 0.000 1.210 98 Y HN -0.311 nan 8.280 nan 0.000 0.529 99 R N 1.352 121.558 120.500 -0.491 0.000 2.615 99 R HA 0.093 4.442 4.340 0.014 0.000 0.270 99 R C 1.109 177.158 176.300 -0.418 0.000 1.081 99 R CA -0.264 55.540 56.100 -0.494 0.000 1.154 99 R CB -0.013 29.596 30.300 -1.152 0.000 1.063 99 R HN 0.493 nan 8.270 nan 0.000 0.519 100 F N 1.333 121.140 119.950 -0.238 0.000 2.184 100 F HA -0.286 4.249 4.527 0.014 0.000 0.301 100 F C 1.727 177.481 175.800 -0.077 0.000 1.076 100 F CA 1.144 59.084 58.000 -0.100 0.000 1.295 100 F CB -0.990 38.001 39.000 -0.015 0.000 1.026 100 F HN 0.626 nan 8.300 nan 0.000 0.494 101 Y N -1.723 117.959 120.300 -1.029 0.000 2.544 101 Y HA 0.081 4.639 4.550 0.014 0.000 0.286 101 Y C 1.204 176.883 175.900 -0.367 0.000 1.141 101 Y CA -1.550 56.137 58.100 -0.689 0.000 1.299 101 Y CB -1.442 36.536 38.460 -0.804 0.000 1.030 101 Y HN 0.253 nan 8.280 nan 0.000 0.543 102 W N 4.593 125.569 121.300 -0.539 0.000 2.303 102 W HA 0.266 4.934 4.660 0.014 0.000 0.318 102 W C -0.837 175.196 176.519 -0.810 0.000 1.362 102 W CA -0.485 56.503 57.345 -0.596 0.000 1.234 102 W CB 0.800 30.043 29.460 -0.363 0.000 1.248 102 W HN 0.063 nan 8.180 nan 0.000 0.546 103 K N 4.627 123.861 120.400 -1.944 0.000 2.138 103 K HA 0.121 4.450 4.320 0.014 0.000 0.263 103 K C 0.850 176.899 176.600 -0.918 0.000 0.965 103 K CA -0.532 54.978 56.287 -1.295 0.000 0.868 103 K CB 2.082 33.667 32.500 -1.525 0.000 1.083 103 K HN 0.449 nan 8.250 nan 0.000 0.443 104 E N 0.672 120.708 120.200 -0.273 0.000 2.216 104 E HA -0.105 4.254 4.350 0.014 0.000 0.192 104 E C 1.341 177.963 176.600 0.036 0.000 0.988 104 E CA 0.527 56.976 56.400 0.081 0.000 0.834 104 E CB 0.164 29.969 29.700 0.174 0.000 0.772 104 E HN 0.503 nan 8.360 nan 0.000 0.479 105 S N 0.760 116.397 115.700 -0.105 0.000 2.408 105 S HA -0.228 4.250 4.470 0.014 0.000 0.241 105 S C 1.245 175.864 174.600 0.033 0.000 1.080 105 S CA 1.538 59.712 58.200 -0.042 0.000 1.109 105 S CB -0.400 62.758 63.200 -0.070 0.000 0.966 105 S HN 0.451 nan 8.310 nan 0.000 0.449 106 W N 0.416 121.500 121.300 -0.359 0.000 2.421 106 W HA 0.001 4.670 4.660 0.014 0.000 0.270 106 W C 1.803 178.070 176.519 -0.419 0.000 1.233 106 W CA -0.058 56.950 57.345 -0.562 0.000 1.226 106 W CB -1.347 27.468 29.460 -1.076 0.000 1.121 106 W HN 0.458 nan 8.180 nan 0.000 0.579 107 Y N -0.908 119.471 120.300 0.133 0.000 2.337 107 Y HA -0.114 4.444 4.550 0.014 0.000 0.293 107 Y C 2.689 178.625 175.900 0.061 0.000 1.123 107 Y CA 1.889 60.062 58.100 0.122 0.000 1.201 107 Y CB -1.002 37.551 38.460 0.156 0.000 1.011 107 Y HN -0.147 nan 8.280 nan 0.000 0.545 108 T N -1.291 113.371 114.554 0.180 0.000 3.038 108 T HA 0.123 4.481 4.350 0.014 0.000 0.244 108 T C 0.174 174.900 174.700 0.043 0.000 1.016 108 T CA 0.207 62.370 62.100 0.104 0.000 1.098 108 T CB -0.092 68.832 68.868 0.094 0.000 0.954 108 T HN -0.017 nan 8.240 nan 0.000 0.469 109 N N 2.060 120.773 118.700 0.022 0.000 2.626 109 N HA 0.346 5.094 4.740 0.014 0.000 0.249 109 N C -1.407 174.043 175.510 -0.100 0.000 1.021 109 N CA -0.156 52.879 53.050 -0.026 0.000 0.886 109 N CB 1.659 40.141 38.487 -0.008 0.000 1.149 109 N HN 0.113 nan 8.380 nan 0.000 0.517 110 T N 2.882 117.331 114.554 -0.175 0.000 2.780 110 T HA 0.359 4.718 4.350 0.014 0.000 0.294 110 T C -2.109 172.292 174.700 -0.499 0.000 0.949 110 T CA -0.903 60.986 62.100 -0.352 0.000 1.074 110 T CB 0.937 69.641 68.868 -0.273 0.000 0.910 110 T HN 0.182 nan 8.240 nan 0.000 0.501 111 P HA 0.200 nan 4.420 nan 0.000 0.269 111 P C 0.784 177.543 177.300 -0.902 0.000 1.215 111 P CA -0.317 62.194 63.100 -0.982 0.000 0.780 111 P CB 0.673 31.272 31.700 -1.834 0.000 0.898 112 E N 1.103 120.933 120.200 -0.616 0.000 2.118 112 E HA -0.150 4.208 4.350 0.014 0.000 0.195 112 E C 1.435 177.618 176.600 -0.694 0.000 0.992 112 E CA 1.358 57.483 56.400 -0.457 0.000 0.804 112 E CB -0.469 29.130 29.700 -0.168 0.000 0.741 112 E HN 0.659 nan 8.360 nan 0.000 0.458 113 W N -0.386 120.377 121.300 -0.895 0.000 3.047 113 W HA 0.217 4.885 4.660 0.014 0.000 0.250 113 W C 0.017 176.073 176.519 -0.772 0.000 1.314 113 W CA -0.587 56.038 57.345 -1.200 0.000 1.540 113 W CB -0.414 28.238 29.460 -1.347 0.000 1.127 113 W HN -0.028 nan 8.180 nan 0.000 0.679 114 L N 3.028 123.630 121.223 -1.035 0.000 2.261 114 L HA 0.637 4.986 4.340 0.014 0.000 0.289 114 L C 0.387 177.073 176.870 -0.306 0.000 1.059 114 L CA -0.106 54.251 54.840 -0.804 0.000 0.816 114 L CB 0.612 41.834 42.059 -1.396 0.000 1.191 114 L HN 0.003 nan 8.230 nan 0.000 0.431 115 G N 3.969 112.796 108.800 0.045 0.000 2.642 115 G HA2 0.366 4.335 3.960 0.014 0.000 0.291 115 G HA3 0.366 4.335 3.960 0.014 0.000 0.291 115 G C -0.710 174.355 174.900 0.275 0.000 1.345 115 G CA -0.522 44.743 45.100 0.276 0.000 1.043 115 G HN 0.751 nan 8.290 nan 0.000 0.528 116 E N -0.460 119.904 120.200 0.274 0.000 2.408 116 E HA 0.109 4.467 4.350 0.014 0.000 0.259 116 E C -0.226 176.507 176.600 0.222 0.000 1.110 116 E CA -0.275 56.284 56.400 0.264 0.000 0.929 116 E CB 1.012 30.832 29.700 0.199 0.000 0.971 116 E HN 0.416 nan 8.360 nan 0.000 0.438 117 E N 0.982 121.222 120.200 0.066 0.000 2.384 117 E HA -0.079 4.279 4.350 0.014 0.000 0.266 117 E C -0.563 175.911 176.600 -0.209 0.000 1.012 117 E CA -0.384 55.768 56.400 -0.414 0.000 0.901 117 E CB 0.657 30.047 29.700 -0.516 0.000 0.967 117 E HN 0.400 nan 8.360 nan 0.000 0.435 118 D N 5.673 125.854 120.400 -0.366 0.000 2.382 118 D HA 0.008 4.656 4.640 0.014 0.000 0.259 118 D C -1.587 174.666 176.300 -0.079 0.000 1.224 118 D CA -1.911 51.962 54.000 -0.213 0.000 0.894 118 D CB 1.237 41.818 40.800 -0.364 0.000 1.127 118 D HN 0.282 nan 8.370 nan 0.000 0.487 119 P HA -0.066 nan 4.420 nan 0.000 0.221 119 P C 0.805 178.044 177.300 -0.101 0.000 1.150 119 P CA 0.593 63.669 63.100 -0.040 0.000 0.800 119 P CB 0.228 31.925 31.700 -0.004 0.000 0.787 120 A N -1.970 120.787 122.820 -0.105 0.000 2.119 120 A HA 0.005 4.334 4.320 0.014 0.000 0.216 120 A C 0.457 177.615 177.584 -0.710 0.000 1.152 120 A CA 0.307 52.134 52.037 -0.350 0.000 0.708 120 A CB -0.865 17.988 19.000 -0.245 0.000 0.805 120 A HN 0.220 nan 8.150 nan 0.000 0.460 121 W N -0.382 120.856 121.300 -0.104 0.000 2.162 121 W HA 0.375 5.043 4.660 0.013 0.000 0.292 121 W C -2.966 173.464 176.519 -0.147 0.000 0.998 121 W CA -2.483 54.798 57.345 -0.107 0.000 1.570 121 W CB 0.459 29.859 29.460 -0.100 0.000 1.644 121 W HN -0.034 nan 8.180 nan 0.000 0.360 122 P HA 0.075 nan 4.420 nan 0.000 0.262 122 P C 1.066 178.359 177.300 -0.011 0.000 1.182 122 P CA 1.993 65.061 63.100 -0.052 0.000 0.761 122 P CB 0.799 32.472 31.700 -0.044 0.000 0.795 123 G N 1.957 110.690 108.800 -0.111 0.000 2.234 123 G HA2 -0.211 3.757 3.960 0.014 0.000 0.235 123 G HA3 -0.211 3.757 3.960 0.014 0.000 0.235 123 G C 0.257 175.153 174.900 -0.008 0.000 0.997 123 G CA -0.379 44.721 45.100 -0.000 0.000 0.623 123 G HN 0.536 nan 8.290 nan 0.000 0.514 124 N N 0.260 118.893 118.700 -0.112 0.000 2.498 124 N HA 0.679 5.427 4.740 0.014 0.000 0.287 124 N C -1.026 174.274 175.510 -0.350 0.000 1.097 124 N CA -0.017 52.979 53.050 -0.091 0.000 0.973 124 N CB 0.738 39.164 38.487 -0.101 0.000 1.153 124 N HN 0.279 nan 8.380 nan 0.000 0.472 125 Y N 0.846 121.086 120.300 -0.100 0.000 2.406 125 Y HA 0.420 4.978 4.550 0.014 0.000 0.340 125 Y C -0.336 175.435 175.900 -0.216 0.000 0.975 125 Y CA -0.832 57.200 58.100 -0.113 0.000 1.056 125 Y CB 0.855 39.378 38.460 0.104 0.000 1.210 125 Y HN 0.358 nan 8.280 nan 0.000 0.448 126 F N 2.810 122.726 119.950 -0.057 0.000 2.518 126 F HA 0.391 4.926 4.527 0.014 0.000 0.359 126 F C 0.469 176.344 175.800 0.125 0.000 1.118 126 F CA -0.433 57.476 58.000 -0.151 0.000 1.287 126 F CB 0.481 39.008 39.000 -0.788 0.000 1.132 126 F HN 0.202 nan 8.300 nan 0.000 0.587 127 V N 0.178 120.281 119.914 0.314 0.000 2.680 127 V HA 0.476 4.604 4.120 0.014 0.000 0.309 127 V C -0.585 175.448 176.094 -0.101 0.000 1.052 127 V CA -1.537 60.756 62.300 -0.012 0.000 0.908 127 V CB 1.743 33.109 31.823 -0.761 0.000 1.001 127 V HN 0.653 nan 8.190 nan 0.000 0.431 128 K N 3.945 123.845 120.400 -0.833 0.000 2.166 128 K HA 0.157 4.485 4.320 0.014 0.000 0.273 128 K C 0.137 175.831 176.600 -1.510 0.000 1.095 128 K CA 0.118 55.216 56.287 -1.982 0.000 0.985 128 K CB -0.124 30.967 32.500 -2.348 0.000 1.172 128 K HN 0.955 nan 8.250 nan 0.000 0.401 129 Y N -0.693 119.178 120.300 -0.715 0.000 2.546 129 Y HA -0.004 4.554 4.550 0.014 0.000 0.287 129 Y C 1.311 177.028 175.900 -0.304 0.000 1.158 129 Y CA -0.637 57.273 58.100 -0.317 0.000 1.307 129 Y CB -0.644 37.882 38.460 0.110 0.000 1.036 129 Y HN 0.599 nan 8.280 nan 0.000 0.532 130 W N -1.659 119.406 121.300 -0.393 0.000 3.139 130 W HA 0.300 4.968 4.660 0.014 0.000 0.260 130 W C -0.549 175.848 176.519 -0.203 0.000 1.312 130 W CA -1.125 56.057 57.345 -0.271 0.000 1.606 130 W CB -0.945 28.349 29.460 -0.276 0.000 1.118 130 W HN -0.186 nan 8.180 nan 0.000 0.675 131 Y N 3.300 123.191 120.300 -0.681 0.000 2.425 131 Y HA 0.054 4.612 4.550 0.014 0.000 0.331 131 Y C 1.666 177.305 175.900 -0.435 0.000 1.157 131 Y CA -0.286 57.507 58.100 -0.511 0.000 1.372 131 Y CB 0.219 38.330 38.460 -0.583 0.000 1.253 131 Y HN -0.087 nan 8.280 nan 0.000 0.536 132 N N 1.678 120.266 118.700 -0.185 0.000 2.091 132 N HA -0.248 4.501 4.740 0.014 0.000 0.193 132 N C 1.742 177.100 175.510 -0.252 0.000 1.021 132 N CA 1.695 54.641 53.050 -0.173 0.000 0.862 132 N CB -0.173 38.256 38.487 -0.098 0.000 1.018 132 N HN 0.805 nan 8.380 nan 0.000 0.429 133 E N -0.243 119.768 120.200 -0.315 0.000 2.077 133 E HA -0.185 4.174 4.350 0.014 0.000 0.193 133 E C 1.839 178.042 176.600 -0.662 0.000 0.989 133 E CA 0.805 56.955 56.400 -0.417 0.000 0.800 133 E CB -0.130 29.337 29.700 -0.388 0.000 0.746 133 E HN 0.523 nan 8.360 nan 0.000 0.452 134 W N 1.521 122.146 121.300 -1.125 0.000 2.409 134 W HA -0.143 4.525 4.660 0.014 0.000 0.299 134 W C 1.673 177.782 176.519 -0.683 0.000 1.203 134 W CA 1.089 57.801 57.345 -1.054 0.000 1.298 134 W CB -0.015 28.810 29.460 -1.059 0.000 1.127 134 W HN -0.016 nan 8.180 nan 0.000 0.528 135 K N 0.520 120.465 120.400 -0.758 0.000 2.063 135 K HA -0.229 4.099 4.320 0.014 0.000 0.208 135 K C 1.746 177.790 176.600 -0.926 0.000 1.048 135 K CA 2.127 57.878 56.287 -0.893 0.000 0.928 135 K CB -0.381 31.720 32.500 -0.666 0.000 0.713 135 K HN 0.202 nan 8.250 nan 0.000 0.442 136 E N 0.757 120.669 120.200 -0.480 0.000 2.106 136 E HA -0.143 4.216 4.350 0.014 0.000 0.192 136 E C 1.991 178.415 176.600 -0.294 0.000 0.984 136 E CA 0.852 57.137 56.400 -0.191 0.000 0.806 136 E CB -0.099 29.566 29.700 -0.058 0.000 0.750 136 E HN 0.246 nan 8.360 nan 0.000 0.458 137 I N 0.353 120.610 120.570 -0.521 0.000 2.163 137 I HA -0.299 3.880 4.170 0.014 0.000 0.243 137 I C 2.208 177.992 176.117 -0.556 0.000 1.085 137 I CA 0.975 61.926 61.300 -0.582 0.000 1.347 137 I CB -0.161 37.259 38.000 -0.967 0.000 1.044 137 I HN 0.022 nan 8.210 nan 0.000 0.408 138 V N 0.259 119.666 119.914 -0.844 0.000 2.379 138 V HA -0.241 3.887 4.120 0.014 0.000 0.245 138 V C 2.212 178.052 176.094 -0.424 0.000 1.044 138 V CA 1.642 63.544 62.300 -0.663 0.000 1.036 138 V CB -0.634 30.732 31.823 -0.763 0.000 0.664 138 V HN 0.214 nan 8.190 nan 0.000 0.453 139 F N 1.467 121.182 119.950 -0.391 0.000 2.134 139 F HA -0.189 4.347 4.527 0.014 0.000 0.299 139 F C 2.844 178.431 175.800 -0.355 0.000 1.097 139 F CA 1.520 59.135 58.000 -0.641 0.000 1.264 139 F CB -1.457 37.128 39.000 -0.692 0.000 1.001 139 F HN 0.310 nan 8.300 nan 0.000 0.479 140 S N -0.740 114.995 115.700 0.058 0.000 2.382 140 S HA -0.266 4.213 4.470 0.014 0.000 0.228 140 S C 2.098 176.835 174.600 0.227 0.000 1.027 140 S CA 0.950 59.253 58.200 0.172 0.000 0.991 140 S CB -1.258 62.075 63.200 0.221 0.000 0.823 140 S HN 0.355 nan 8.310 nan 0.000 0.469 141 Y N 2.574 122.955 120.300 0.134 0.000 2.114 141 Y HA 0.045 4.604 4.550 0.014 0.000 0.284 141 Y C 2.110 177.985 175.900 -0.043 0.000 1.143 141 Y CA 1.037 59.185 58.100 0.080 0.000 1.135 141 Y CB -0.838 37.652 38.460 0.049 0.000 0.980 141 Y HN 0.250 nan 8.280 nan 0.000 0.499 142 L N -0.329 120.961 121.223 0.113 0.000 2.079 142 L HA -0.232 4.116 4.340 0.014 0.000 0.210 142 L C 2.292 179.312 176.870 0.250 0.000 1.081 142 L CA 1.639 56.535 54.840 0.094 0.000 0.752 142 L CB -0.719 41.346 42.059 0.010 0.000 0.896 142 L HN 0.150 nan 8.230 nan 0.000 0.433 143 D N 0.558 121.128 120.400 0.284 0.000 2.116 143 D HA -0.208 4.440 4.640 0.014 0.000 0.193 143 D C 2.324 178.745 176.300 0.202 0.000 0.998 143 D CA 1.563 55.740 54.000 0.296 0.000 0.836 143 D CB 0.080 41.035 40.800 0.258 0.000 0.951 143 D HN 0.186 nan 8.370 nan 0.000 0.449 144 R N -0.356 120.244 120.500 0.167 0.000 2.092 144 R HA -0.025 4.323 4.340 0.014 0.000 0.231 144 R C 2.514 178.984 176.300 0.284 0.000 1.119 144 R CA 0.755 56.958 56.100 0.172 0.000 0.970 144 R CB -0.300 30.064 30.300 0.108 0.000 0.864 144 R HN 0.131 nan 8.270 nan 0.000 0.440 145 V N 1.557 121.655 119.914 0.307 0.000 2.343 145 V HA -0.247 3.882 4.120 0.014 0.000 0.247 145 V C 2.252 178.568 176.094 0.371 0.000 1.051 145 V CA 1.744 64.266 62.300 0.370 0.000 1.036 145 V CB -0.353 31.570 31.823 0.167 0.000 0.654 145 V HN 0.250 nan 8.190 nan 0.000 0.451 146 I N 0.070 120.795 120.570 0.258 0.000 2.179 146 I HA -0.243 3.936 4.170 0.014 0.000 0.242 146 I C 2.189 178.411 176.117 0.175 0.000 1.088 146 I CA 1.716 63.138 61.300 0.203 0.000 1.357 146 I CB -0.498 37.596 38.000 0.157 0.000 1.051 146 I HN 0.291 nan 8.210 nan 0.000 0.409 147 D N 0.437 120.936 120.400 0.165 0.000 2.264 147 D HA -0.179 4.470 4.640 0.014 0.000 0.208 147 D C 2.092 178.465 176.300 0.122 0.000 0.966 147 D CA 0.864 54.937 54.000 0.122 0.000 0.864 147 D CB -0.159 40.705 40.800 0.106 0.000 0.933 147 D HN 0.597 nan 8.370 nan 0.000 0.499 148 Q N -0.638 119.272 119.800 0.184 0.000 2.403 148 Q HA 0.140 4.488 4.340 0.014 0.000 0.203 148 Q C 0.996 177.002 176.000 0.009 0.000 0.932 148 Q CA 0.894 56.774 55.803 0.130 0.000 0.945 148 Q CB 0.371 29.241 28.738 0.220 0.000 1.045 148 Q HN 0.100 nan 8.270 nan 0.000 0.511 149 G N 0.804 109.638 108.800 0.057 0.000 2.131 149 G HA2 -0.242 3.726 3.960 0.014 0.000 0.223 149 G HA3 -0.242 3.726 3.960 0.014 0.000 0.223 149 G C -0.372 174.515 174.900 -0.022 0.000 0.990 149 G CA -0.322 44.776 45.100 -0.003 0.000 0.671 149 G HN 0.292 nan 8.290 nan 0.000 0.521 150 F N 0.401 120.397 119.950 0.077 0.000 2.518 150 F HA 0.442 4.977 4.527 0.013 0.000 0.359 150 F C 1.632 177.471 175.800 0.065 0.000 1.118 150 F CA 0.132 58.176 58.000 0.073 0.000 1.287 150 F CB 0.913 39.974 39.000 0.101 0.000 1.132 150 F HN -0.164 nan 8.300 nan 0.000 0.587 151 K N 1.681 122.241 120.400 0.268 0.000 2.358 151 K HA 0.329 4.657 4.320 0.014 0.000 0.197 151 K C 0.490 177.195 176.600 0.175 0.000 1.025 151 K CA 0.204 56.596 56.287 0.175 0.000 1.104 151 K CB 0.454 33.032 32.500 0.130 0.000 0.855 151 K HN 0.747 nan 8.250 nan 0.000 0.531 152 G N 1.021 109.941 108.800 0.199 0.000 2.646 152 G HA2 0.562 4.530 3.960 0.014 0.000 0.291 152 G HA3 0.562 4.530 3.960 0.014 0.000 0.291 152 G C -1.354 173.594 174.900 0.081 0.000 1.445 152 G CA -0.844 44.339 45.100 0.137 0.000 0.814 152 G HN 0.062 nan 8.290 nan 0.000 0.495 153 I N -1.968 118.612 120.570 0.017 0.000 2.608 153 I HA 0.740 4.919 4.170 0.014 0.000 0.295 153 I C -1.697 174.393 176.117 -0.045 0.000 1.049 153 I CA -1.356 59.906 61.300 -0.063 0.000 1.063 153 I CB 2.698 40.621 38.000 -0.128 0.000 1.248 153 I HN 0.464 nan 8.210 nan 0.000 0.424 154 Y N 6.198 126.366 120.300 -0.219 0.000 2.447 154 Y HA 0.580 5.138 4.550 0.013 0.000 0.325 154 Y C -1.192 174.508 175.900 -0.333 0.000 0.976 154 Y CA -0.690 57.274 58.100 -0.227 0.000 1.280 154 Y CB 1.274 39.668 38.460 -0.111 0.000 1.104 154 Y HN 0.524 nan 8.280 nan 0.000 0.486 155 L N 6.043 126.997 121.223 -0.450 0.000 2.268 155 L HA 0.277 4.625 4.340 0.014 0.000 0.289 155 L C -0.212 176.408 176.870 -0.416 0.000 1.064 155 L CA -0.333 54.239 54.840 -0.446 0.000 0.824 155 L CB 0.349 42.139 42.059 -0.447 0.000 1.202 155 L HN 0.590 nan 8.230 nan 0.000 0.433 156 D N 3.864 124.043 120.400 -0.368 0.000 2.294 156 D HA 0.246 4.894 4.640 0.014 0.000 0.250 156 D C 0.489 176.728 176.300 -0.102 0.000 1.058 156 D CA -0.167 53.721 54.000 -0.187 0.000 0.950 156 D CB 0.813 41.541 40.800 -0.121 0.000 1.158 156 D HN 0.251 nan 8.370 nan 0.000 0.453 157 R N 2.176 122.673 120.500 -0.006 0.000 3.651 157 R HA -0.148 4.200 4.340 0.014 0.000 0.292 157 R C 1.162 177.503 176.300 0.069 0.000 1.161 157 R CA 0.127 56.261 56.100 0.055 0.000 0.787 157 R CB -2.423 27.912 30.300 0.058 0.000 1.249 157 R HN 0.542 nan 8.270 nan 0.000 0.476 158 I N 1.030 121.623 120.570 0.038 0.000 2.236 158 I HA -0.277 3.901 4.170 0.014 0.000 0.249 158 I C 2.149 178.430 176.117 0.273 0.000 1.102 158 I CA 2.363 63.719 61.300 0.093 0.000 1.365 158 I CB -0.981 37.090 38.000 0.118 0.000 1.051 158 I HN 0.243 nan 8.210 nan 0.000 0.420 159 D N -0.025 120.514 120.400 0.232 0.000 2.392 159 D HA -0.106 4.543 4.640 0.014 0.000 0.228 159 D C 1.745 178.122 176.300 0.129 0.000 1.003 159 D CA 0.552 54.646 54.000 0.156 0.000 0.917 159 D CB -0.478 40.381 40.800 0.099 0.000 0.890 159 D HN 0.106 nan 8.370 nan 0.000 0.532 160 S N -0.303 115.559 115.700 0.269 0.000 2.442 160 S HA -0.094 4.384 4.470 0.014 0.000 0.236 160 S C 1.296 176.271 174.600 0.625 0.000 1.007 160 S CA 0.856 59.324 58.200 0.446 0.000 0.965 160 S CB -0.684 62.866 63.200 0.583 0.000 0.773 160 S HN 0.607 nan 8.310 nan 0.000 0.504 161 F N 2.158 122.356 119.950 0.413 0.000 2.202 161 F HA -0.035 4.500 4.527 0.014 0.000 0.301 161 F C 1.933 177.899 175.800 0.277 0.000 1.082 161 F CA 1.168 59.421 58.000 0.422 0.000 1.313 161 F CB -0.443 38.690 39.000 0.221 0.000 1.024 161 F HN 0.081 nan 8.300 nan 0.000 0.495 162 E N -0.083 119.751 120.200 -0.609 0.000 2.158 162 E HA -0.169 4.190 4.350 0.014 0.000 0.191 162 E C 1.963 178.430 176.600 -0.222 0.000 0.982 162 E CA 1.071 57.150 56.400 -0.536 0.000 0.823 162 E CB -0.809 28.535 29.700 -0.593 0.000 0.766 162 E HN 0.655 nan 8.360 nan 0.000 0.468 163 Y N 0.318 120.458 120.300 -0.267 0.000 2.089 163 Y HA -0.251 4.307 4.550 0.014 0.000 0.282 163 Y C 1.935 177.593 175.900 -0.405 0.000 1.139 163 Y CA 1.868 59.680 58.100 -0.480 0.000 1.123 163 Y CB -0.675 37.274 38.460 -0.851 0.000 0.980 163 Y HN -0.027 nan 8.280 nan 0.000 0.493 164 W N 0.093 121.352 121.300 -0.069 0.000 2.402 164 W HA -0.078 4.590 4.660 0.014 0.000 0.286 164 W C 2.665 179.097 176.519 -0.145 0.000 1.221 164 W CA 1.368 58.657 57.345 -0.094 0.000 1.257 164 W CB -0.654 28.957 29.460 0.251 0.000 1.120 164 W HN 0.190 nan 8.180 nan 0.000 0.551 165 A N -0.070 122.797 122.820 0.078 0.000 1.877 165 A HA -0.271 4.057 4.320 0.014 0.000 0.216 165 A C 1.907 179.443 177.584 -0.080 0.000 1.186 165 A CA 1.921 53.963 52.037 0.009 0.000 0.620 165 A CB -0.868 18.143 19.000 0.019 0.000 0.822 165 A HN 0.257 nan 8.150 nan 0.000 0.443 166 Q N -0.123 119.571 119.800 -0.176 0.000 2.291 166 Q HA -0.083 4.265 4.340 0.014 0.000 0.205 166 Q C 1.578 177.426 176.000 -0.253 0.000 0.970 166 Q CA 1.312 56.993 55.803 -0.204 0.000 0.876 166 Q CB -0.205 28.397 28.738 -0.227 0.000 0.935 166 Q HN 0.638 nan 8.270 nan 0.000 0.455 167 E N -1.093 118.896 120.200 -0.352 0.000 2.418 167 E HA 0.014 4.372 4.350 0.014 0.000 0.197 167 E C 1.007 177.551 176.600 -0.094 0.000 1.026 167 E CA 0.805 57.037 56.400 -0.280 0.000 0.862 167 E CB -0.021 29.459 29.700 -0.366 0.000 0.799 167 E HN 0.503 nan 8.360 nan 0.000 0.518 168 G N 0.828 109.596 108.800 -0.053 0.000 2.162 168 G HA2 -0.316 3.652 3.960 0.014 0.000 0.260 168 G HA3 -0.316 3.652 3.960 0.014 0.000 0.260 168 G C 1.202 176.116 174.900 0.023 0.000 0.976 168 G CA 0.541 45.633 45.100 -0.014 0.000 0.655 168 G HN 0.278 nan 8.290 nan 0.000 0.533 169 V N -0.065 119.896 119.914 0.079 0.000 2.759 169 V HA 0.310 4.438 4.120 0.014 0.000 0.256 169 V C 1.307 177.429 176.094 0.046 0.000 1.080 169 V CA 2.095 64.471 62.300 0.127 0.000 1.101 169 V CB -0.089 31.933 31.823 0.331 0.000 0.698 169 V HN 0.693 nan 8.190 nan 0.000 0.477 170 I N -1.014 119.556 120.570 -0.000 0.000 2.828 170 I HA 0.310 4.488 4.170 0.014 0.000 0.295 170 I C -0.092 175.977 176.117 -0.080 0.000 1.459 170 I CA -0.539 60.698 61.300 -0.106 0.000 1.015 170 I CB 2.197 40.028 38.000 -0.282 0.000 1.345 170 I HN 0.110 nan 8.210 nan 0.000 0.449 171 S N 5.709 121.348 115.700 -0.101 0.000 2.579 171 S HA 0.213 4.691 4.470 0.014 0.000 0.275 171 S C 1.065 175.621 174.600 -0.074 0.000 1.345 171 S CA -0.003 58.157 58.200 -0.067 0.000 1.031 171 S CB 1.455 64.616 63.200 -0.065 0.000 0.892 171 S HN 0.890 nan 8.310 nan 0.000 0.529 172 R N 1.290 121.771 120.500 -0.033 0.000 2.081 172 R HA -0.102 4.247 4.340 0.014 0.000 0.235 172 R C 2.623 178.764 176.300 -0.264 0.000 1.131 172 R CA 1.643 57.729 56.100 -0.022 0.000 0.960 172 R CB -0.322 30.027 30.300 0.081 0.000 0.856 172 R HN 0.873 nan 8.270 nan 0.000 0.436 173 R N -0.302 120.014 120.500 -0.308 0.000 2.081 173 R HA -0.118 4.231 4.340 0.014 0.000 0.235 173 R C 2.297 178.380 176.300 -0.363 0.000 1.131 173 R CA 1.969 57.763 56.100 -0.509 0.000 0.960 173 R CB -0.466 29.784 30.300 -0.084 0.000 0.856 173 R HN 0.191 nan 8.270 nan 0.000 0.436 174 S N -0.261 115.301 115.700 -0.231 0.000 2.368 174 S HA -0.137 4.342 4.470 0.014 0.000 0.225 174 S C 1.976 176.414 174.600 -0.269 0.000 1.030 174 S CA 1.296 59.353 58.200 -0.239 0.000 0.999 174 S CB -0.282 62.766 63.200 -0.253 0.000 0.844 174 S HN 0.561 nan 8.310 nan 0.000 0.459 175 A N 1.413 124.102 122.820 -0.218 0.000 1.873 175 A HA 0.225 4.554 4.320 0.014 0.000 0.215 175 A C 2.497 180.113 177.584 0.053 0.000 1.186 175 A CA 1.869 53.881 52.037 -0.041 0.000 0.616 175 A CB -1.479 17.625 19.000 0.173 0.000 0.823 175 A HN 0.766 nan 8.150 nan 0.000 0.442 176 A N -0.393 122.290 122.820 -0.229 0.000 1.865 176 A HA -0.197 4.131 4.320 0.014 0.000 0.217 176 A C 2.206 179.606 177.584 -0.307 0.000 1.191 176 A CA 1.726 53.395 52.037 -0.613 0.000 0.623 176 A CB -0.503 17.765 19.000 -1.220 0.000 0.826 176 A HN 0.364 nan 8.150 nan 0.000 0.444 177 R N 0.376 120.733 120.500 -0.240 0.000 2.096 177 R HA 0.006 4.354 4.340 0.014 0.000 0.235 177 R C 0.880 177.176 176.300 -0.006 0.000 1.127 177 R CA 0.954 56.998 56.100 -0.093 0.000 0.968 177 R CB -0.703 29.548 30.300 -0.081 0.000 0.861 177 R HN 0.589 nan 8.270 nan 0.000 0.440 181 N N 1.557 120.331 118.700 0.123 0.000 2.166 181 N HA -0.120 4.629 4.740 0.014 0.000 0.186 181 N C 1.636 177.292 175.510 0.242 0.000 1.019 181 N CA 1.643 54.782 53.050 0.148 0.000 0.856 181 N CB -0.260 38.305 38.487 0.130 0.000 0.993 181 N HN 0.283 nan 8.380 nan 0.000 0.426 182 F N 2.075 122.082 119.950 0.095 0.000 2.102 182 F HA -0.083 4.452 4.527 0.014 0.000 0.298 182 F C 2.133 177.959 175.800 0.043 0.000 1.105 182 F CA 0.665 58.721 58.000 0.094 0.000 1.239 182 F CB -0.694 38.379 39.000 0.121 0.000 0.991 182 F HN -0.230 nan 8.300 nan 0.000 0.474 183 V N 0.820 120.724 119.914 -0.017 0.000 2.407 183 V HA -0.306 3.822 4.120 0.014 0.000 0.248 183 V C 2.643 178.699 176.094 -0.064 0.000 1.055 183 V CA 1.818 64.013 62.300 -0.175 0.000 1.049 183 V CB -0.845 30.869 31.823 -0.182 0.000 0.662 183 V HN 0.341 nan 8.190 nan 0.000 0.455 184 L N -0.320 120.916 121.223 0.022 0.000 2.083 184 L HA -0.205 4.144 4.340 0.014 0.000 0.209 184 L C 2.576 179.494 176.870 0.080 0.000 1.083 184 L CA 1.722 56.588 54.840 0.042 0.000 0.752 184 L CB -0.612 41.481 42.059 0.057 0.000 0.899 184 L HN 0.404 nan 8.230 nan 0.000 0.433 185 E N 0.218 120.513 120.200 0.159 0.000 2.107 185 E HA -0.181 4.177 4.350 0.014 0.000 0.191 185 E C 2.293 179.047 176.600 0.257 0.000 0.982 185 E CA 0.942 57.480 56.400 0.230 0.000 0.809 185 E CB -0.081 29.872 29.700 0.421 0.000 0.756 185 E HN 0.445 nan 8.360 nan 0.000 0.459 186 I N 1.428 122.130 120.570 0.219 0.000 2.194 186 I HA -0.333 3.846 4.170 0.014 0.000 0.246 186 I C 2.522 178.699 176.117 0.099 0.000 1.093 186 I CA 1.227 62.609 61.300 0.137 0.000 1.355 186 I CB -0.264 37.619 38.000 -0.196 0.000 1.046 186 I HN 0.103 nan 8.210 nan 0.000 0.413 187 A N -0.135 122.705 122.820 0.034 0.000 1.873 187 A HA -0.237 4.091 4.320 0.014 0.000 0.215 187 A C 2.358 179.968 177.584 0.043 0.000 1.186 187 A CA 1.635 53.684 52.037 0.019 0.000 0.616 187 A CB -0.592 18.402 19.000 -0.010 0.000 0.823 187 A HN 0.420 nan 8.150 nan 0.000 0.442 188 E N -0.909 119.320 120.200 0.049 0.000 2.058 188 E HA -0.251 4.107 4.350 0.014 0.000 0.194 188 E C 1.848 178.461 176.600 0.021 0.000 0.997 188 E CA 1.846 58.261 56.400 0.026 0.000 0.801 188 E CB -0.438 29.274 29.700 0.020 0.000 0.746 188 E HN 0.686 nan 8.360 nan 0.000 0.450 189 Y N 1.263 121.508 120.300 -0.092 0.000 2.097 189 Y HA -0.276 4.282 4.550 0.014 0.000 0.282 189 Y C 2.400 178.265 175.900 -0.059 0.000 1.152 189 Y CA 2.608 60.625 58.100 -0.138 0.000 1.136 189 Y CB -0.401 37.932 38.460 -0.211 0.000 0.975 189 Y HN 0.035 nan 8.280 nan 0.000 0.498 190 V N -1.348 118.689 119.914 0.206 0.000 2.453 190 V HA -0.126 4.002 4.120 0.014 0.000 0.247 190 V C 2.067 178.172 176.094 0.019 0.000 1.048 190 V CA 1.887 64.265 62.300 0.131 0.000 1.049 190 V CB -0.701 31.209 31.823 0.146 0.000 0.672 190 V HN 0.297 nan 8.190 nan 0.000 0.457 191 R N 0.197 120.703 120.500 0.010 0.000 2.240 191 R HA 0.045 4.393 4.340 0.014 0.000 0.203 191 R C 2.326 178.607 176.300 -0.032 0.000 1.011 191 R CA 0.929 57.027 56.100 -0.003 0.000 1.007 191 R CB -0.232 30.072 30.300 0.006 0.000 0.911 191 R HN 0.705 nan 8.270 nan 0.000 0.468 192 E N 1.195 121.354 120.200 -0.068 0.000 2.130 192 E HA -0.223 4.136 4.350 0.014 0.000 0.196 192 E C 1.730 178.272 176.600 -0.096 0.000 0.998 192 E CA 1.376 57.718 56.400 -0.097 0.000 0.806 192 E CB 0.215 29.819 29.700 -0.160 0.000 0.738 192 E HN 0.246 nan 8.360 nan 0.000 0.459 193 R N -0.972 119.464 120.500 -0.108 0.000 2.175 193 R HA 0.122 4.470 4.340 0.014 0.000 0.202 193 R C 0.096 176.380 176.300 -0.027 0.000 1.018 193 R CA 0.414 56.466 56.100 -0.081 0.000 1.029 193 R CB 0.586 30.819 30.300 -0.112 0.000 0.959 193 R HN -0.186 nan 8.270 nan 0.000 0.480 194 K N 0.372 120.768 120.400 -0.006 0.000 2.675 194 K HA 0.231 4.559 4.320 0.014 0.000 0.224 194 K C -2.410 174.204 176.600 0.022 0.000 1.003 194 K CA -1.814 54.485 56.287 0.020 0.000 1.034 194 K CB 1.906 34.434 32.500 0.047 0.000 1.218 194 K HN -0.165 nan 8.250 nan 0.000 0.507 195 P HA -0.137 nan 4.420 nan 0.000 0.218 195 P C -0.049 177.269 177.300 0.030 0.000 1.148 195 P CA 1.260 64.370 63.100 0.015 0.000 0.822 195 P CB 0.422 32.129 31.700 0.010 0.000 0.784 199 I N 3.718 124.282 120.570 -0.009 0.000 2.439 199 I HA 0.493 4.671 4.170 0.014 0.000 0.285 199 I C -0.866 175.114 176.117 -0.228 0.000 1.021 199 I CA -0.224 61.006 61.300 -0.117 0.000 1.091 199 I CB 1.908 39.827 38.000 -0.136 0.000 1.242 199 I HN 0.369 nan 8.210 nan 0.000 0.439 200 I N 8.248 128.646 120.570 -0.286 0.000 2.466 200 I HA 0.348 4.527 4.170 0.014 0.000 0.279 200 I C -2.523 173.166 176.117 -0.715 0.000 1.033 200 I CA -1.849 59.184 61.300 -0.445 0.000 1.123 200 I CB 1.457 39.318 38.000 -0.232 0.000 1.237 200 I HN 0.216 nan 8.210 nan 0.000 0.460 201 P HA 0.110 nan 4.420 nan 0.000 0.275 201 P C -1.030 175.656 177.300 -1.024 0.000 1.228 201 P CA -0.390 62.054 63.100 -1.093 0.000 0.786 201 P CB 0.658 31.411 31.700 -1.579 0.000 0.927 202 Q N 2.998 122.400 119.800 -0.663 0.000 2.333 202 Q HA 0.243 4.591 4.340 0.014 0.000 0.265 202 Q C -0.575 175.444 176.000 0.033 0.000 0.989 202 Q CA -0.367 55.225 55.803 -0.353 0.000 0.842 202 Q CB 0.367 28.889 28.738 -0.360 0.000 1.262 202 Q HN 0.421 nan 8.270 nan 0.000 0.451 203 N N 2.002 120.859 118.700 0.262 0.000 6.260 203 N HA -0.237 4.511 4.740 0.014 0.000 0.382 203 N C 0.396 176.139 175.510 0.389 0.000 0.928 203 N CA 1.480 54.703 53.050 0.288 0.000 1.195 203 N CB -1.104 37.502 38.487 0.199 0.000 0.819 203 N HN 1.038 nan 8.380 nan 0.000 0.400 204 G N 0.006 108.956 108.800 0.249 0.000 2.203 204 G HA2 -0.337 3.631 3.960 0.014 0.000 0.263 204 G HA3 -0.337 3.631 3.960 0.014 0.000 0.263 204 G C 0.915 175.938 174.900 0.204 0.000 1.012 204 G CA 1.486 46.766 45.100 0.300 0.000 0.749 204 G HN 0.929 nan 8.290 nan 0.000 0.512 205 E N 1.250 121.373 120.200 -0.128 0.000 2.274 205 E HA -0.162 4.196 4.350 0.014 0.000 0.194 205 E C 1.920 177.964 176.600 -0.927 0.000 0.996 205 E CA 1.154 57.098 56.400 -0.761 0.000 0.840 205 E CB -0.621 28.463 29.700 -1.028 0.000 0.772 205 E HN 0.677 nan 8.360 nan 0.000 0.491 206 N N 1.846 120.078 118.700 -0.780 0.000 2.519 206 N HA -0.161 4.588 4.740 0.014 0.000 0.186 206 N C 1.917 177.319 175.510 -0.179 0.000 1.062 206 N CA 0.590 53.175 53.050 -0.776 0.000 0.910 206 N CB -0.737 37.594 38.487 -0.260 0.000 0.958 206 N HN 0.302 nan 8.380 nan 0.000 0.445 207 I N 0.642 121.181 120.570 -0.051 0.000 2.567 207 I HA -0.152 4.027 4.170 0.014 0.000 0.257 207 I C 1.685 177.795 176.117 -0.013 0.000 1.184 207 I CA 0.593 61.831 61.300 -0.103 0.000 1.451 207 I CB 0.070 37.924 38.000 -0.242 0.000 1.089 207 I HN 0.071 nan 8.210 nan 0.000 0.441 208 L N 0.159 121.329 121.223 -0.089 0.000 2.362 208 L HA -0.198 4.150 4.340 0.014 0.000 0.219 208 L C 1.718 178.609 176.870 0.034 0.000 1.134 208 L CA 0.578 55.414 54.840 -0.007 0.000 0.807 208 L CB -0.725 41.316 42.059 -0.030 0.000 0.927 208 L HN 0.211 nan 8.230 nan 0.000 0.447 209 D N 0.251 120.656 120.400 0.010 0.000 2.228 209 D HA -0.190 4.459 4.640 0.014 0.000 0.203 209 D C 1.537 177.585 176.300 -0.419 0.000 0.988 209 D CA 1.601 55.482 54.000 -0.199 0.000 0.864 209 D CB -0.076 40.508 40.800 -0.360 0.000 0.928 209 D HN 0.330 nan 8.370 nan 0.000 0.469 210 F N -0.176 119.757 119.950 -0.028 0.000 2.695 210 F HA 0.179 4.715 4.527 0.014 0.000 0.303 210 F C 0.711 176.492 175.800 -0.033 0.000 1.091 210 F CA -0.676 57.299 58.000 -0.042 0.000 1.300 210 F CB 0.301 39.246 39.000 -0.092 0.000 1.071 210 F HN -0.294 nan 8.300 nan 0.000 0.578 211 D N 0.641 121.093 120.400 0.086 0.000 2.255 211 D HA 0.058 4.707 4.640 0.014 0.000 0.249 211 D C 0.558 176.883 176.300 0.043 0.000 1.078 211 D CA -0.186 53.855 54.000 0.068 0.000 0.896 211 D CB 1.014 41.853 40.800 0.064 0.000 1.194 211 D HN 0.149 nan 8.370 nan 0.000 0.429 212 D N 1.827 122.252 120.400 0.041 0.000 2.328 212 D HA 0.204 4.852 4.640 0.014 0.000 0.221 212 D C 1.353 177.665 176.300 0.020 0.000 1.072 212 D CA 0.378 54.394 54.000 0.026 0.000 0.850 212 D CB 0.265 41.082 40.800 0.027 0.000 0.922 212 D HN 0.566 nan 8.370 nan 0.000 0.516 213 G N 0.344 109.159 108.800 0.025 0.000 2.339 213 G HA2 -0.355 3.614 3.960 0.014 0.000 0.209 213 G HA3 -0.355 3.614 3.960 0.014 0.000 0.209 213 G C 1.027 175.944 174.900 0.028 0.000 1.015 213 G CA 0.255 45.369 45.100 0.022 0.000 0.635 213 G HN 0.380 nan 8.290 nan 0.000 0.499 214 Q N -0.294 119.524 119.800 0.030 0.000 2.119 214 Q HA 0.056 4.404 4.340 0.014 0.000 0.201 214 Q C 2.532 178.553 176.000 0.034 0.000 0.972 214 Q CA 1.804 57.623 55.803 0.027 0.000 0.847 214 Q CB -0.114 28.640 28.738 0.026 0.000 0.903 214 Q HN 0.605 nan 8.270 nan 0.000 0.433 215 L N 0.527 121.781 121.223 0.052 0.000 2.005 215 L HA -0.072 4.277 4.340 0.014 0.000 0.207 215 L C 2.253 179.178 176.870 0.090 0.000 1.072 215 L CA 2.211 57.091 54.840 0.067 0.000 0.744 215 L CB -1.090 41.030 42.059 0.101 0.000 0.895 215 L HN 0.224 nan 8.230 nan 0.000 0.433 216 A N -0.725 122.163 122.820 0.113 0.000 1.915 216 A HA -0.349 3.979 4.320 0.014 0.000 0.220 216 A C 2.532 180.150 177.584 0.056 0.000 1.198 216 A CA 2.969 55.070 52.037 0.107 0.000 0.647 216 A CB -1.450 17.592 19.000 0.070 0.000 0.825 216 A HN 0.696 nan 8.150 nan 0.000 0.456 217 S N -1.779 113.940 115.700 0.031 0.000 2.428 217 S HA -0.092 4.386 4.470 0.014 0.000 0.230 217 S C 1.746 176.347 174.600 0.001 0.000 1.014 217 S CA 1.870 60.076 58.200 0.010 0.000 0.957 217 S CB -0.778 62.425 63.200 0.006 0.000 0.784 217 S HN 0.515 nan 8.310 nan 0.000 0.499 218 T N 2.344 116.899 114.554 0.002 0.000 2.937 218 T HA 0.187 4.545 4.350 0.014 0.000 0.260 218 T C 0.905 175.581 174.700 -0.040 0.000 1.051 218 T CA 0.697 62.788 62.100 -0.014 0.000 1.141 218 T CB -0.424 68.436 68.868 -0.013 0.000 0.879 218 T HN 0.581 nan 8.240 nan 0.000 0.459 219 V N 0.852 120.732 119.914 -0.056 0.000 2.999 219 V HA 0.249 4.377 4.120 0.014 0.000 0.307 219 V C 0.914 176.941 176.094 -0.111 0.000 1.084 219 V CA -0.080 62.147 62.300 -0.122 0.000 1.155 219 V CB 1.016 32.736 31.823 -0.170 0.000 0.975 219 V HN 0.195 nan 8.190 nan 0.000 0.490 220 S N 2.253 117.852 115.700 -0.168 0.000 2.470 220 S HA 0.515 4.993 4.470 0.014 0.000 0.222 220 S C 0.722 174.937 174.600 -0.641 0.000 1.024 220 S CA 0.508 58.601 58.200 -0.177 0.000 0.931 220 S CB 0.346 63.564 63.200 0.030 0.000 0.791 220 S HN 1.551 nan 8.310 nan 0.000 0.513 221 G N -0.290 108.082 108.800 -0.713 0.000 2.489 221 G HA2 0.459 4.427 3.960 0.014 0.000 0.305 221 G HA3 0.459 4.427 3.960 0.014 0.000 0.305 221 G C -2.434 172.246 174.900 -0.367 0.000 1.311 221 G CA -0.632 43.954 45.100 -0.856 0.000 0.813 221 G HN 0.147 nan 8.290 nan 0.000 0.480 222 W N 0.203 121.288 121.300 -0.358 0.000 3.138 222 W HA 0.717 5.385 4.660 0.013 0.000 0.331 222 W C -0.752 175.631 176.519 -0.227 0.000 1.166 222 W CA -0.550 56.645 57.345 -0.251 0.000 1.212 222 W CB 2.147 31.509 29.460 -0.163 0.000 1.399 222 W HN 0.947 nan 8.180 nan 0.000 0.514 223 A N 3.580 126.385 122.820 -0.024 0.000 2.355 223 A HA 0.833 5.161 4.320 0.014 0.000 0.324 223 A C -1.135 176.545 177.584 0.160 0.000 1.117 223 A CA -0.567 51.443 52.037 -0.046 0.000 0.785 223 A CB 1.552 20.370 19.000 -0.303 0.000 1.254 223 A HN 0.805 nan 8.150 nan 0.000 0.453 224 V N -0.526 119.504 119.914 0.194 0.000 2.760 224 V HA 0.713 4.841 4.120 0.014 0.000 0.309 224 V C -0.801 175.470 176.094 0.296 0.000 1.077 224 V CA -0.781 61.655 62.300 0.227 0.000 0.910 224 V CB 1.456 33.374 31.823 0.158 0.000 1.008 224 V HN 0.901 nan 8.190 nan 0.000 0.424 225 E N 2.135 122.526 120.200 0.318 0.000 2.191 225 E HA 0.538 4.896 4.350 0.014 0.000 0.274 225 E C -0.620 176.162 176.600 0.304 0.000 0.948 225 E CA -0.668 55.962 56.400 0.383 0.000 0.802 225 E CB 1.170 31.185 29.700 0.524 0.000 1.137 225 E HN 0.982 nan 8.360 nan 0.000 0.397 226 N N 1.494 120.375 118.700 0.301 0.000 2.699 226 N HA -0.221 4.527 4.740 0.014 0.000 0.257 226 N C -0.128 175.466 175.510 0.140 0.000 1.077 226 N CA -0.123 53.072 53.050 0.241 0.000 0.702 226 N CB -0.728 37.898 38.487 0.231 0.000 0.886 226 N HN 0.337 nan 8.380 nan 0.000 0.549 227 L N -1.000 120.289 121.223 0.111 0.000 2.200 227 L HA 0.360 4.709 4.340 0.014 0.000 0.200 227 L C 1.099 177.756 176.870 -0.355 0.000 1.072 227 L CA 1.562 56.309 54.840 -0.155 0.000 0.787 227 L CB 0.015 41.930 42.059 -0.240 0.000 0.957 227 L HN 0.397 nan 8.230 nan 0.000 0.459 228 F N -2.556 117.516 119.950 0.204 0.000 2.653 228 F HA 0.288 4.825 4.527 0.017 0.000 0.288 228 F C -0.128 175.627 175.800 -0.076 0.000 1.121 228 F CA -0.408 57.652 58.000 0.100 0.000 1.384 228 F CB 0.105 39.250 39.000 0.242 0.000 1.115 228 F HN -0.199 nan 8.300 nan 0.000 0.599 229 Y N 0.003 120.452 120.300 0.249 0.000 2.477 229 Y HA 0.552 5.109 4.550 0.012 0.000 0.347 229 Y C -0.924 175.046 175.900 0.117 0.000 0.981 229 Y CA -1.568 56.620 58.100 0.146 0.000 1.033 229 Y CB 1.868 40.383 38.460 0.093 0.000 1.245 229 Y HN -0.310 nan 8.280 nan 0.000 0.455 230 L N 4.722 126.096 121.223 0.250 0.000 2.272 230 L HA 0.446 4.794 4.340 0.014 0.000 0.284 230 L C 0.050 177.029 176.870 0.181 0.000 1.045 230 L CA -0.193 54.761 54.840 0.191 0.000 0.842 230 L CB -0.593 41.540 42.059 0.124 0.000 1.224 230 L HN 0.783 nan 8.230 nan 0.000 0.430 231 K N 1.160 121.672 120.400 0.187 0.000 1.699 231 K HA -0.336 3.992 4.320 0.014 0.000 0.127 231 K C 0.979 177.651 176.600 0.120 0.000 1.157 231 K CA 2.325 58.696 56.287 0.139 0.000 0.341 231 K CB -1.516 31.026 32.500 0.070 0.000 0.645 231 K HN 0.748 nan 8.250 nan 0.000 0.848 232 T N -0.059 114.549 114.554 0.090 0.000 3.129 232 T HA 0.215 4.573 4.350 0.014 0.000 0.251 232 T C 0.783 175.637 174.700 0.256 0.000 1.117 232 T CA 0.031 62.177 62.100 0.076 0.000 1.034 232 T CB -0.050 68.836 68.868 0.030 0.000 0.968 232 T HN 0.236 nan 8.240 nan 0.000 0.526 233 I N 3.131 123.868 120.570 0.279 0.000 2.331 233 I HA 0.426 4.604 4.170 0.014 0.000 0.292 233 I C -2.655 173.605 176.117 0.238 0.000 0.998 233 I CA -3.579 57.863 61.300 0.236 0.000 1.267 233 I CB 0.912 38.986 38.000 0.124 0.000 1.386 233 I HN -0.063 nan 8.210 nan 0.000 0.476 234 P HA 0.236 nan 4.420 nan 0.000 0.271 234 P C -0.198 177.012 177.300 -0.149 0.000 1.216 234 P CA -0.268 62.604 63.100 -0.380 0.000 0.771 234 P CB 0.686 32.184 31.700 -0.337 0.000 0.864 235 L N 1.737 122.873 121.223 -0.145 0.000 2.453 235 L HA 0.222 4.570 4.340 0.014 0.000 0.261 235 L C 1.176 178.025 176.870 -0.035 0.000 1.179 235 L CA -0.512 54.301 54.840 -0.045 0.000 0.813 235 L CB 0.143 42.189 42.059 -0.021 0.000 1.110 235 L HN 0.329 nan 8.230 nan 0.000 0.466 236 E N 0.822 121.016 120.200 -0.010 0.000 2.392 236 E HA -0.069 4.289 4.350 0.014 0.000 0.264 236 E C 0.842 177.443 176.600 0.002 0.000 1.024 236 E CA 0.231 56.630 56.400 -0.001 0.000 0.903 236 E CB 0.864 30.568 29.700 0.007 0.000 0.963 236 E HN 0.556 nan 8.360 nan 0.000 0.432 237 E N 2.965 123.172 120.200 0.012 0.000 2.107 237 E HA -0.227 4.131 4.350 0.014 0.000 0.191 237 E C 0.762 177.373 176.600 0.017 0.000 0.982 237 E CA 0.910 57.324 56.400 0.024 0.000 0.809 237 E CB -0.076 29.646 29.700 0.037 0.000 0.756 237 E HN 0.342 nan 8.360 nan 0.000 0.459 238 N N 1.269 119.977 118.700 0.014 0.000 2.166 238 N HA -0.142 4.607 4.740 0.014 0.000 0.186 238 N C 1.550 177.064 175.510 0.007 0.000 1.019 238 N CA 1.266 54.323 53.050 0.011 0.000 0.856 238 N CB -0.189 38.305 38.487 0.011 0.000 0.993 238 N HN 0.377 nan 8.380 nan 0.000 0.426 239 E N -0.033 120.169 120.200 0.004 0.000 2.023 239 E HA -0.148 4.210 4.350 0.014 0.000 0.196 239 E C 1.600 178.188 176.600 -0.020 0.000 1.003 239 E CA 1.673 58.073 56.400 0.001 0.000 0.809 239 E CB -0.087 29.613 29.700 0.001 0.000 0.755 239 E HN 0.314 nan 8.360 nan 0.000 0.449 240 T N 1.066 115.592 114.554 -0.047 0.000 2.684 240 T HA -0.176 4.183 4.350 0.014 0.000 0.267 240 T C 1.730 176.381 174.700 -0.080 0.000 1.036 240 T CA 1.368 63.396 62.100 -0.121 0.000 1.148 240 T CB -0.146 68.640 68.868 -0.137 0.000 0.863 240 T HN 0.113 nan 8.240 nan 0.000 0.436 241 K N 0.896 121.282 120.400 -0.023 0.000 2.074 241 K HA -0.084 4.244 4.320 0.014 0.000 0.209 241 K C 2.755 179.349 176.600 -0.010 0.000 1.048 241 K CA 1.575 57.861 56.287 -0.003 0.000 0.926 241 K CB -0.210 32.297 32.500 0.011 0.000 0.713 241 K HN 0.188 nan 8.250 nan 0.000 0.444 242 S N 0.639 116.339 115.700 0.001 0.000 2.382 242 S HA -0.094 4.384 4.470 0.014 0.000 0.228 242 S C 1.812 176.465 174.600 0.088 0.000 1.027 242 S CA 1.049 59.261 58.200 0.021 0.000 0.991 242 S CB -0.121 63.109 63.200 0.051 0.000 0.823 242 S HN 0.287 nan 8.310 nan 0.000 0.469 243 R N 0.738 121.285 120.500 0.078 0.000 2.075 243 R HA 0.078 4.426 4.340 0.014 0.000 0.232 243 R C 2.177 178.523 176.300 0.077 0.000 1.126 243 R CA 0.930 57.094 56.100 0.106 0.000 0.963 243 R CB -0.530 29.767 30.300 -0.005 0.000 0.858 243 R HN 0.352 nan 8.270 nan 0.000 0.435 244 L N 0.785 122.007 121.223 -0.003 0.000 2.191 244 L HA -0.157 4.192 4.340 0.014 0.000 0.212 244 L C 2.091 178.958 176.870 -0.005 0.000 1.103 244 L CA 1.233 56.067 54.840 -0.010 0.000 0.769 244 L CB -0.319 41.734 42.059 -0.010 0.000 0.908 244 L HN 0.234 nan 8.230 nan 0.000 0.438 245 E N -0.683 119.482 120.200 -0.059 0.000 2.118 245 E HA -0.243 4.115 4.350 0.014 0.000 0.195 245 E C 2.032 178.503 176.600 -0.215 0.000 0.992 245 E CA 1.583 57.887 56.400 -0.160 0.000 0.804 245 E CB -0.121 29.414 29.700 -0.274 0.000 0.741 245 E HN 0.474 nan 8.360 nan 0.000 0.458 246 Y N 0.394 120.633 120.300 -0.101 0.000 2.163 246 Y HA -0.142 4.417 4.550 0.014 0.000 0.288 246 Y C 2.149 177.950 175.900 -0.165 0.000 1.136 246 Y CA 0.896 58.896 58.100 -0.166 0.000 1.147 246 Y CB -0.316 37.987 38.460 -0.260 0.000 0.987 246 Y HN -0.013 nan 8.280 nan 0.000 0.509 247 L N -0.737 120.500 121.223 0.023 0.000 2.093 247 L HA -0.175 4.173 4.340 0.014 0.000 0.208 247 L C 2.132 179.033 176.870 0.051 0.000 1.085 247 L CA 1.166 56.001 54.840 -0.009 0.000 0.755 247 L CB -0.541 41.507 42.059 -0.019 0.000 0.904 247 L HN 0.238 nan 8.230 nan 0.000 0.435 248 I N -0.577 120.038 120.570 0.076 0.000 2.353 248 I HA -0.217 3.962 4.170 0.014 0.000 0.248 248 I C 2.773 178.988 176.117 0.163 0.000 1.119 248 I CA 0.973 62.383 61.300 0.184 0.000 1.417 248 I CB -0.208 37.930 38.000 0.231 0.000 1.078 248 I HN 0.173 nan 8.210 nan 0.000 0.421 249 R N 0.612 121.156 120.500 0.073 0.000 2.083 249 R HA -0.150 4.198 4.340 0.014 0.000 0.237 249 R C 2.328 178.660 176.300 0.054 0.000 1.137 249 R CA 1.381 57.506 56.100 0.041 0.000 0.951 249 R CB -0.370 29.924 30.300 -0.011 0.000 0.851 249 R HN 0.327 nan 8.270 nan 0.000 0.434 250 L N 0.721 121.977 121.223 0.055 0.000 2.046 250 L HA -0.227 4.121 4.340 0.014 0.000 0.208 250 L C 2.489 179.423 176.870 0.107 0.000 1.077 250 L CA 1.147 56.027 54.840 0.068 0.000 0.747 250 L CB -0.643 41.457 42.059 0.068 0.000 0.896 250 L HN 0.355 nan 8.230 nan 0.000 0.432 251 N N 0.833 119.634 118.700 0.168 0.000 2.120 251 N HA -0.191 4.557 4.740 0.014 0.000 0.188 251 N C 1.947 177.598 175.510 0.235 0.000 1.024 251 N CA 1.327 54.541 53.050 0.273 0.000 0.852 251 N CB 0.076 38.781 38.487 0.363 0.000 1.003 251 N HN 0.298 nan 8.380 nan 0.000 0.424 252 R N 0.394 120.999 120.500 0.174 0.000 2.237 252 R HA 0.020 4.368 4.340 0.014 0.000 0.219 252 R C 1.310 177.617 176.300 0.012 0.000 1.080 252 R CA 0.849 57.001 56.100 0.087 0.000 0.995 252 R CB 0.112 30.446 30.300 0.055 0.000 0.875 252 R HN 0.188 nan 8.270 nan 0.000 0.462 253 K N -0.559 119.843 120.400 0.004 0.000 2.417 253 K HA 0.139 4.467 4.320 0.014 0.000 0.196 253 K C 0.542 177.068 176.600 -0.124 0.000 1.023 253 K CA 0.452 56.711 56.287 -0.046 0.000 1.122 253 K CB 1.049 33.538 32.500 -0.018 0.000 0.850 253 K HN 0.284 nan 8.250 nan 0.000 0.521 254 G N 1.846 110.523 108.800 -0.205 0.000 2.132 254 G HA2 -0.201 3.767 3.960 0.014 0.000 0.228 254 G HA3 -0.201 3.767 3.960 0.014 0.000 0.228 254 G C -0.513 174.154 174.900 -0.389 0.000 1.000 254 G CA -0.312 44.407 45.100 -0.634 0.000 0.693 254 G HN 0.062 nan 8.290 nan 0.000 0.515 255 K N 0.747 121.156 120.400 0.015 0.000 2.213 255 K HA 0.551 4.880 4.320 0.014 0.000 0.270 255 K C 0.498 177.278 176.600 0.301 0.000 1.002 255 K CA -0.878 55.461 56.287 0.087 0.000 0.868 255 K CB 0.875 33.375 32.500 0.000 0.000 1.093 255 K HN 0.370 nan 8.250 nan 0.000 0.454 256 F N 1.438 121.650 119.950 0.437 0.000 2.410 256 F HA 0.473 5.008 4.527 0.013 0.000 0.334 256 F C 0.166 176.057 175.800 0.151 0.000 1.134 256 F CA -1.061 57.099 58.000 0.267 0.000 1.227 256 F CB 0.348 39.437 39.000 0.148 0.000 1.194 256 F HN 0.149 nan 8.300 nan 0.000 0.571 257 I N 4.080 124.814 120.570 0.274 0.000 2.389 257 I HA 0.320 4.499 4.170 0.014 0.000 0.288 257 I C -0.587 175.569 176.117 0.065 0.000 0.999 257 I CA -0.870 60.513 61.300 0.139 0.000 1.129 257 I CB 1.385 39.438 38.000 0.089 0.000 1.288 257 I HN 0.657 nan 8.210 nan 0.000 0.444 258 L N 4.797 125.972 121.223 -0.080 0.000 2.264 258 L HA 0.406 4.754 4.340 0.014 0.000 0.289 258 L C 0.428 177.262 176.870 -0.061 0.000 1.044 258 L CA -0.255 54.323 54.840 -0.436 0.000 0.807 258 L CB 1.572 42.934 42.059 -1.161 0.000 1.192 258 L HN 0.601 nan 8.230 nan 0.000 0.425 259 S N 3.288 119.161 115.700 0.289 0.000 2.478 259 S HA 0.572 5.050 4.470 0.014 0.000 0.312 259 S C -0.958 174.143 174.600 0.834 0.000 1.094 259 S CA -0.558 57.947 58.200 0.508 0.000 1.081 259 S CB 1.781 65.249 63.200 0.447 0.000 1.007 259 S HN 0.375 nan 8.310 nan 0.000 0.475 260 V N 4.778 125.095 119.914 0.673 0.000 2.443 260 V HA 0.584 4.713 4.120 0.014 0.000 0.293 260 V C -1.617 174.513 176.094 0.060 0.000 1.021 260 V CA -0.522 62.012 62.300 0.391 0.000 0.848 260 V CB 1.626 33.679 31.823 0.382 0.000 0.998 260 V HN 0.947 nan 8.190 nan 0.000 0.424 261 D N 4.731 124.978 120.400 -0.256 0.000 2.248 261 D HA 0.406 5.054 4.640 0.014 0.000 0.246 261 D C -0.832 175.178 176.300 -0.483 0.000 1.027 261 D CA 0.097 53.883 54.000 -0.356 0.000 0.853 261 D CB 1.651 42.135 40.800 -0.527 0.000 1.243 261 D HN 0.581 nan 8.370 nan 0.000 0.462 262 Y N 0.893 121.126 120.300 -0.112 0.000 2.880 262 Y HA 0.131 4.690 4.550 0.015 0.000 0.386 262 Y C 1.667 177.478 175.900 -0.148 0.000 1.172 262 Y CA -0.477 57.563 58.100 -0.100 0.000 1.770 262 Y CB 0.047 38.503 38.460 -0.007 0.000 1.809 262 Y HN 0.228 nan 8.280 nan 0.000 0.472 263 V N -3.486 116.313 119.914 -0.191 0.000 3.406 263 V HA 0.019 4.147 4.120 0.014 0.000 0.263 263 V C 0.469 176.455 176.094 -0.180 0.000 1.172 263 V CA 0.394 62.541 62.300 -0.256 0.000 1.140 263 V CB 0.156 31.666 31.823 -0.521 0.000 0.784 263 V HN 0.284 nan 8.190 nan 0.000 0.467 264 D N 2.866 123.181 120.400 -0.143 0.000 2.352 264 D HA 0.099 4.747 4.640 0.014 0.000 0.245 264 D C 0.776 177.036 176.300 -0.068 0.000 1.224 264 D CA 0.047 53.979 54.000 -0.113 0.000 0.879 264 D CB 1.200 41.925 40.800 -0.126 0.000 1.057 264 D HN 0.600 nan 8.370 nan 0.000 0.491 265 D N 2.758 123.121 120.400 -0.061 0.000 2.363 265 D HA 0.074 4.722 4.640 0.014 0.000 0.226 265 D C 1.449 177.730 176.300 -0.032 0.000 1.020 265 D CA 0.635 54.612 54.000 -0.038 0.000 0.892 265 D CB -0.078 40.703 40.800 -0.031 0.000 0.900 265 D HN 0.566 nan 8.370 nan 0.000 0.531 266 G N -0.205 108.572 108.800 -0.039 0.000 2.234 266 G HA2 -0.291 3.678 3.960 0.014 0.000 0.235 266 G HA3 -0.291 3.678 3.960 0.014 0.000 0.235 266 G C 0.513 175.397 174.900 -0.026 0.000 0.997 266 G CA 0.453 45.534 45.100 -0.031 0.000 0.623 266 G HN 0.880 nan 8.290 nan 0.000 0.514 267 S N -0.100 115.585 115.700 -0.026 0.000 2.655 267 S HA 0.585 5.063 4.470 0.014 0.000 0.265 267 S C 0.236 174.823 174.600 -0.021 0.000 1.240 267 S CA 0.407 58.597 58.200 -0.018 0.000 0.986 267 S CB 1.443 64.637 63.200 -0.010 0.000 0.985 267 S HN 0.109 nan 8.310 nan 0.000 0.562 268 D N 0.794 121.188 120.400 -0.009 0.000 2.593 268 D HA 0.189 4.837 4.640 0.014 0.000 0.241 268 D C 0.301 176.610 176.300 0.016 0.000 1.257 268 D CA -0.051 53.946 54.000 -0.006 0.000 0.828 268 D CB 0.214 41.013 40.800 -0.002 0.000 1.049 268 D HN 0.611 nan 8.370 nan 0.000 0.490 269 S N -0.334 115.377 115.700 0.019 0.000 2.576 269 S HA 0.031 4.510 4.470 0.014 0.000 0.272 269 S C 1.180 175.830 174.600 0.085 0.000 1.352 269 S CA -0.601 57.633 58.200 0.057 0.000 1.021 269 S CB 0.942 64.169 63.200 0.045 0.000 0.887 269 S HN 0.097 nan 8.310 nan 0.000 0.542 270 F N 1.124 121.067 119.950 -0.012 0.000 2.134 270 F HA -0.062 4.472 4.527 0.012 0.000 0.299 270 F C 2.485 178.280 175.800 -0.007 0.000 1.097 270 F CA 2.158 60.152 58.000 -0.010 0.000 1.264 270 F CB -0.371 38.627 39.000 -0.004 0.000 1.001 270 F HN 0.914 nan 8.300 nan 0.000 0.479 271 E N -0.161 120.057 120.200 0.031 0.000 2.106 271 E HA -0.257 4.102 4.350 0.014 0.000 0.192 271 E C 1.963 178.497 176.600 -0.111 0.000 0.984 271 E CA 1.209 57.579 56.400 -0.050 0.000 0.806 271 E CB -0.332 29.398 29.700 0.050 0.000 0.750 271 E HN 0.434 nan 8.360 nan 0.000 0.458 272 N N 0.534 119.185 118.700 -0.082 0.000 2.080 272 N HA -0.138 4.610 4.740 0.014 0.000 0.189 272 N C 1.802 177.225 175.510 -0.145 0.000 1.036 272 N CA 1.389 54.380 53.050 -0.099 0.000 0.846 272 N CB -0.113 38.333 38.487 -0.068 0.000 1.015 272 N HN 0.121 nan 8.380 nan 0.000 0.423 273 I N 0.189 120.663 120.570 -0.159 0.000 2.394 273 I HA -0.081 4.098 4.170 0.014 0.000 0.251 273 I C 2.092 178.063 176.117 -0.243 0.000 1.136 273 I CA 0.814 62.005 61.300 -0.180 0.000 1.425 273 I CB -1.460 36.453 38.000 -0.145 0.000 1.079 273 I HN 0.122 nan 8.210 nan 0.000 0.425 274 S N 0.556 116.032 115.700 -0.374 0.000 2.383 274 S HA -0.207 4.271 4.470 0.014 0.000 0.229 274 S C 2.141 176.627 174.600 -0.190 0.000 1.030 274 S CA 1.379 59.348 58.200 -0.385 0.000 1.002 274 S CB -0.262 62.559 63.200 -0.632 0.000 0.829 274 S HN 0.423 nan 8.310 nan 0.000 0.467 275 R N 0.821 121.221 120.500 -0.166 0.000 2.075 275 R HA 0.018 4.367 4.340 0.014 0.000 0.232 275 R C 2.117 178.328 176.300 -0.147 0.000 1.126 275 R CA 1.272 57.285 56.100 -0.145 0.000 0.963 275 R CB -0.366 29.804 30.300 -0.217 0.000 0.858 275 R HN 0.362 nan 8.270 nan 0.000 0.435 276 I N 0.974 121.465 120.570 -0.132 0.000 2.179 276 I HA -0.317 3.862 4.170 0.014 0.000 0.242 276 I C 2.222 178.364 176.117 0.041 0.000 1.088 276 I CA 1.270 62.551 61.300 -0.032 0.000 1.357 276 I CB -0.203 37.733 38.000 -0.107 0.000 1.051 276 I HN 0.236 nan 8.210 nan 0.000 0.409 277 L N 0.201 121.383 121.223 -0.068 0.000 2.046 277 L HA -0.266 4.082 4.340 0.014 0.000 0.208 277 L C 2.235 179.124 176.870 0.031 0.000 1.077 277 L CA 1.811 56.619 54.840 -0.054 0.000 0.747 277 L CB -0.645 41.355 42.059 -0.099 0.000 0.896 277 L HN 0.302 nan 8.230 nan 0.000 0.432 278 D N -0.992 119.434 120.400 0.043 0.000 2.144 278 D HA -0.279 4.369 4.640 0.014 0.000 0.199 278 D C 2.074 178.453 176.300 0.130 0.000 0.984 278 D CA 0.982 55.034 54.000 0.087 0.000 0.834 278 D CB -0.042 40.841 40.800 0.139 0.000 0.955 278 D HN 0.322 nan 8.370 nan 0.000 0.465 279 Y N -0.135 120.223 120.300 0.096 0.000 2.114 279 Y HA -0.256 4.304 4.550 0.017 0.000 0.284 279 Y C 1.708 177.615 175.900 0.011 0.000 1.143 279 Y CA 1.618 59.774 58.100 0.094 0.000 1.135 279 Y CB -0.925 37.581 38.460 0.077 0.000 0.980 279 Y HN 0.027 nan 8.280 nan 0.000 0.499 280 Y N 1.132 121.201 120.300 -0.385 0.000 2.114 280 Y HA -0.249 4.308 4.550 0.011 0.000 0.282 280 Y C 2.801 178.512 175.900 -0.315 0.000 1.165 280 Y CA 2.210 60.064 58.100 -0.409 0.000 1.148 280 Y CB -0.638 37.717 38.460 -0.176 0.000 0.972 280 Y HN 0.240 nan 8.280 nan 0.000 0.504 281 E N 0.587 120.751 120.200 -0.060 0.000 2.077 281 E HA -0.209 4.149 4.350 0.014 0.000 0.193 281 E C 2.003 178.487 176.600 -0.193 0.000 0.989 281 E CA 1.313 57.663 56.400 -0.083 0.000 0.800 281 E CB -0.058 29.624 29.700 -0.032 0.000 0.746 281 E HN 0.459 nan 8.360 nan 0.000 0.452 282 K N -0.025 120.175 120.400 -0.334 0.000 2.097 282 K HA -0.097 4.232 4.320 0.014 0.000 0.206 282 K C 2.144 178.329 176.600 -0.692 0.000 1.049 282 K CA 1.145 57.080 56.287 -0.587 0.000 0.933 282 K CB -0.113 31.786 32.500 -1.002 0.000 0.717 282 K HN 0.073 nan 8.250 nan 0.000 0.442 283 A N 1.580 123.990 122.820 -0.683 0.000 1.873 283 A HA -0.161 4.167 4.320 0.014 0.000 0.215 283 A C 1.878 179.302 177.584 -0.267 0.000 1.186 283 A CA 1.466 53.296 52.037 -0.345 0.000 0.616 283 A CB -0.229 18.513 19.000 -0.430 0.000 0.823 283 A HN 0.138 nan 8.150 nan 0.000 0.442 284 K N -0.775 119.464 120.400 -0.268 0.000 2.155 284 K HA -0.046 4.282 4.320 0.014 0.000 0.203 284 K C 2.245 178.734 176.600 -0.185 0.000 1.052 284 K CA 1.114 57.283 56.287 -0.197 0.000 0.948 284 K CB -0.101 32.336 32.500 -0.104 0.000 0.728 284 K HN 0.439 nan 8.250 nan 0.000 0.448 285 R N 0.858 121.281 120.500 -0.130 0.000 2.189 285 R HA -0.033 4.315 4.340 0.014 0.000 0.223 285 R C 0.616 176.866 176.300 -0.084 0.000 1.092 285 R CA 1.071 57.170 56.100 -0.001 0.000 0.989 285 R CB 0.137 30.446 30.300 0.015 0.000 0.876 285 R HN 0.155 nan 8.270 nan 0.000 0.457 286 N N -0.404 118.086 118.700 -0.350 0.000 2.273 286 N HA 0.077 4.825 4.740 0.014 0.000 0.231 286 N C 0.002 174.747 175.510 -1.274 0.000 1.134 286 N CA 0.765 53.471 53.050 -0.574 0.000 0.856 286 N CB 1.527 39.974 38.487 -0.067 0.000 1.068 286 N HN 0.405 nan 8.380 nan 0.000 0.510 287 G N 0.796 108.581 108.800 -1.693 0.000 2.147 287 G HA2 -0.262 3.706 3.960 0.014 0.000 0.244 287 G HA3 -0.262 3.706 3.960 0.014 0.000 0.244 287 G C -0.012 174.646 174.900 -0.403 0.000 1.005 287 G CA 0.026 44.395 45.100 -1.217 0.000 0.713 287 G HN 0.385 nan 8.290 nan 0.000 0.515 288 C N 0.105 119.229 119.300 -0.293 0.000 2.456 288 C HA 0.703 5.172 4.460 0.014 0.000 0.325 288 C C 0.703 175.650 174.990 -0.072 0.000 1.217 288 C CA -1.020 57.943 59.018 -0.091 0.000 1.687 288 C CB 1.226 28.974 27.740 0.014 0.000 2.270 288 C HN 0.417 nan 8.230 nan 0.000 0.499 289 I N 5.630 126.206 120.570 0.009 0.000 2.291 289 I HA 0.253 4.432 4.170 0.014 0.000 0.290 289 I C -1.959 174.278 176.117 0.201 0.000 1.050 289 I CA -1.319 60.019 61.300 0.063 0.000 1.245 289 I CB 0.935 39.000 38.000 0.108 0.000 1.405 289 I HN 0.403 nan 8.210 nan 0.000 0.478 290 P HA 0.121 nan 4.420 nan 0.000 0.282 290 P C -1.468 175.927 177.300 0.159 0.000 1.249 290 P CA -0.267 62.769 63.100 -0.106 0.000 0.806 290 P CB 1.062 32.122 31.700 -1.067 0.000 0.984 291 Y N 1.565 121.989 120.300 0.207 0.000 2.322 291 Y HA 0.549 5.107 4.550 0.013 0.000 0.324 291 Y C -1.133 174.858 175.900 0.151 0.000 1.027 291 Y CA -1.066 57.020 58.100 -0.022 0.000 1.179 291 Y CB 1.230 39.233 38.460 -0.762 0.000 1.136 291 Y HN 0.523 nan 8.280 nan 0.000 0.449 292 A N 5.018 127.750 122.820 -0.147 0.000 2.310 292 A HA 0.790 5.118 4.320 0.014 0.000 0.300 292 A C -0.272 176.893 177.584 -0.698 0.000 1.269 292 A CA 0.215 52.097 52.037 -0.258 0.000 0.909 292 A CB -0.455 18.577 19.000 0.053 0.000 1.144 292 A HN 1.001 nan 8.150 nan 0.000 0.540 293 A N 3.375 125.823 122.820 -0.619 0.000 2.269 293 A HA 0.749 5.078 4.320 0.014 0.000 0.327 293 A C 0.349 177.841 177.584 -0.153 0.000 1.112 293 A CA -0.847 50.917 52.037 -0.454 0.000 0.865 293 A CB 0.541 19.299 19.000 -0.404 0.000 1.227 293 A HN 0.765 nan 8.150 nan 0.000 0.498 294 R N 0.990 121.475 120.500 -0.025 0.000 2.491 294 R HA 0.124 4.473 4.340 0.014 0.000 0.283 294 R C 1.230 177.609 176.300 0.133 0.000 1.072 294 R CA 0.693 56.810 56.100 0.030 0.000 1.048 294 R CB 0.702 31.010 30.300 0.013 0.000 0.983 294 R HN 0.890 nan 8.270 nan 0.000 0.450 295 S N 0.360 116.100 115.700 0.066 0.000 2.547 295 S HA -0.128 4.350 4.470 0.014 0.000 0.235 295 S C 0.930 175.524 174.600 -0.011 0.000 0.980 295 S CA 0.875 59.109 58.200 0.057 0.000 0.941 295 S CB -0.122 63.088 63.200 0.017 0.000 0.763 295 S HN 0.655 nan 8.310 nan 0.000 0.532 296 D N 1.872 122.263 120.400 -0.014 0.000 2.349 296 D HA -0.017 4.631 4.640 0.014 0.000 0.224 296 D C 1.110 177.359 176.300 -0.085 0.000 1.029 296 D CA 0.140 54.108 54.000 -0.055 0.000 0.879 296 D CB -0.816 39.961 40.800 -0.039 0.000 0.906 296 D HN 0.509 nan 8.370 nan 0.000 0.528 297 L N -1.270 119.903 121.223 -0.083 0.000 4.884 297 L HA -0.234 4.115 4.340 0.014 0.000 0.430 297 L C 1.054 177.931 176.870 0.011 0.000 1.087 297 L CA 0.988 55.721 54.840 -0.179 0.000 1.033 297 L CB -1.567 40.293 42.059 -0.331 0.000 2.030 297 L HN 0.099 nan 8.230 nan 0.000 0.762 298 E N 0.773 120.984 120.200 0.018 0.000 2.285 298 E HA 0.095 4.453 4.350 0.014 0.000 0.194 298 E C 1.270 177.861 176.600 -0.014 0.000 0.997 298 E CA 0.450 56.856 56.400 0.009 0.000 0.845 298 E CB 0.118 29.811 29.700 -0.012 0.000 0.782 298 E HN 0.601 nan 8.360 nan 0.000 0.491 299 L N 1.847 123.074 121.223 0.005 0.000 3.795 299 L HA -0.247 4.102 4.340 0.014 0.000 0.489 299 L C 0.518 177.342 176.870 -0.077 0.000 1.259 299 L CA 0.025 54.825 54.840 -0.067 0.000 0.765 299 L CB -0.928 40.980 42.059 -0.252 0.000 1.519 299 L HN 0.011 nan 8.230 nan 0.000 0.842 300 D N 0.142 120.522 120.400 -0.033 0.000 2.324 300 D HA 0.085 4.733 4.640 0.014 0.000 0.212 300 D C 0.963 177.253 176.300 -0.016 0.000 0.984 300 D CA 1.361 55.345 54.000 -0.027 0.000 0.885 300 D CB 0.514 41.305 40.800 -0.015 0.000 0.996 300 D HN 0.811 nan 8.370 nan 0.000 0.505 304 V N 0.887 120.898 119.914 0.161 0.000 2.483 304 V HA 0.758 4.887 4.120 0.014 0.000 0.295 304 V C 0.153 176.271 176.094 0.039 0.000 1.035 304 V CA -0.504 61.877 62.300 0.135 0.000 0.896 304 V CB 1.485 33.372 31.823 0.107 0.000 0.986 304 V HN 0.440 nan 8.190 nan 0.000 0.447 305 I N 3.274 123.847 120.570 0.005 0.000 2.466 305 I HA 0.348 4.527 4.170 0.014 0.000 0.279 305 I C 0.311 176.392 176.117 -0.061 0.000 1.033 305 I CA -0.325 60.947 61.300 -0.046 0.000 1.123 305 I CB 1.499 39.444 38.000 -0.091 0.000 1.237 305 I HN 0.864 nan 8.210 nan 0.000 0.460 306 E N 5.249 125.421 120.200 -0.047 0.000 2.765 306 E HA -0.070 4.288 4.350 0.014 0.000 0.256 306 E C 1.287 177.849 176.600 -0.063 0.000 0.935 306 E CA 1.335 57.707 56.400 -0.047 0.000 0.954 306 E CB 0.406 30.086 29.700 -0.033 0.000 0.908 306 E HN 0.950 nan 8.360 nan 0.000 0.500 307 G N 3.729 112.492 108.800 -0.062 0.000 2.168 307 G HA2 -0.270 3.698 3.960 0.014 0.000 0.263 307 G HA3 -0.270 3.698 3.960 0.014 0.000 0.263 307 G C 0.635 175.478 174.900 -0.094 0.000 0.977 307 G CA 0.629 45.690 45.100 -0.065 0.000 0.659 307 G HN 0.611 nan 8.290 nan 0.000 0.533 308 I N -1.777 118.718 120.570 -0.126 0.000 3.859 308 I HA 0.268 4.447 4.170 0.014 0.000 0.266 308 I C 0.756 176.772 176.117 -0.168 0.000 1.132 308 I CA 0.174 61.338 61.300 -0.226 0.000 1.361 308 I CB 0.758 38.538 38.000 -0.366 0.000 1.690 308 I HN 0.147 nan 8.210 nan 0.000 0.424 309 Q N 3.015 122.758 119.800 -0.094 0.000 2.320 309 Q HA 0.398 4.747 4.340 0.014 0.000 0.268 309 Q C -2.615 173.372 176.000 -0.022 0.000 1.023 309 Q CA -1.954 53.889 55.803 0.066 0.000 0.744 309 Q CB 2.428 31.262 28.738 0.159 0.000 1.246 309 Q HN -0.066 nan 8.270 nan 0.000 0.462 310 P HA 0.267 nan 4.420 nan 0.000 0.274 310 P C -2.562 174.683 177.300 -0.092 0.000 1.256 310 P CA -1.205 61.739 63.100 -0.260 0.000 0.795 310 P CB -0.036 31.260 31.700 -0.673 0.000 1.038 311 P HA 0.055 nan 4.420 nan 0.000 0.280 311 P C 0.544 177.830 177.300 -0.023 0.000 1.278 311 P CA 0.280 63.390 63.100 0.017 0.000 0.787 311 P CB 0.318 32.060 31.700 0.070 0.000 1.163 312 E N -0.523 119.672 120.200 -0.008 0.000 2.099 312 E HA 0.420 4.778 4.350 0.014 0.000 0.191 312 E C 0.365 176.957 176.600 -0.012 0.000 0.962 312 E CA 0.888 57.278 56.400 -0.017 0.000 0.826 312 E CB -0.113 29.581 29.700 -0.010 0.000 0.788 312 E HN 0.565 nan 8.360 nan 0.000 0.461 313 A N 0.000 122.819 122.820 -0.002 0.000 2.254 313 A HA 0.000 4.328 4.320 0.014 0.000 0.244 313 A CA 0.000 52.038 52.037 0.001 0.000 0.836 313 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 313 A HN 0.000 nan 8.150 nan 0.000 0.486