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 1ell_1_P DATA FIRST_RESID 1 DATA SEQUENCE ARSTNTFNYA TYHTLDEIYD FMDLLVAEHP QLVSKLQIGR SYEGRPIYVL DATA SEQUENCE KFSTGGSNRP AIWIDLGIHS REWITQATGV WFAKKFTEDY GQDPSFTAIL DATA SEQUENCE DSMDIFLEIV TNPDGFAFTH SQNRLWRKTR SVTSSSLcVG VDANRNWDAG DATA SEQUENCE FGKAGASSSP cSETYHGKYA NSEVEVKSIV DFVKDHGNFK AFLSIHSYSQ DATA SEQUENCE LLLYPYGYTT QSIPDKTELN QVAKSAVAAL KSLYGTSYKY GSIITTIYQA DATA SEQUENCE SGGSIDWSYN QGIKYSFTFE LRDTGRYGFL LPASQIIPTA QETWLGVLTI DATA SEQUENCE MEHTV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.637 177.584 0.088 0.000 1.274 1 A CA 0.000 52.099 52.037 0.103 0.000 0.836 1 A CB 0.000 19.029 19.000 0.048 0.000 0.831 2 R N 0.056 120.594 120.500 0.063 0.000 2.276 2 R HA 0.324 4.622 4.340 -0.069 0.000 0.196 2 R C 0.438 176.757 176.300 0.031 0.000 0.961 2 R CA 1.119 57.241 56.100 0.038 0.000 1.024 2 R CB 0.511 30.826 30.300 0.025 0.000 0.940 2 R HN 0.465 nan 8.270 nan 0.000 0.480 3 S N -0.922 114.814 115.700 0.059 0.000 2.556 3 S HA 0.096 4.524 4.470 -0.069 0.000 0.271 3 S C 0.711 175.376 174.600 0.108 0.000 1.135 3 S CA -0.643 57.587 58.200 0.049 0.000 0.858 3 S CB 1.771 64.999 63.200 0.047 0.000 1.114 3 S HN 0.190 nan 8.310 nan 0.000 0.468 4 T N 1.073 115.676 114.554 0.082 0.000 3.113 4 T HA 0.042 4.350 4.350 -0.069 0.000 0.263 4 T C 0.970 175.864 174.700 0.323 0.000 1.143 4 T CA 0.835 63.050 62.100 0.190 0.000 1.090 4 T CB -0.476 68.448 68.868 0.093 0.000 0.922 4 T HN 0.521 nan 8.240 nan 0.000 0.521 5 N N 1.507 120.335 118.700 0.212 0.000 2.422 5 N HA 0.016 4.714 4.740 -0.069 0.000 0.181 5 N C 1.768 177.406 175.510 0.213 0.000 1.080 5 N CA 1.427 54.603 53.050 0.211 0.000 0.893 5 N CB 0.172 38.731 38.487 0.120 0.000 0.973 5 N HN 0.800 nan 8.380 nan 0.000 0.456 6 T N -3.121 111.546 114.554 0.189 0.000 3.023 6 T HA 0.167 4.475 4.350 -0.069 0.000 0.253 6 T C 0.454 175.235 174.700 0.134 0.000 1.038 6 T CA -0.541 61.643 62.100 0.140 0.000 0.962 6 T CB -0.387 68.535 68.868 0.089 0.000 1.018 6 T HN -0.012 nan 8.240 nan 0.000 0.521 7 F N 3.753 123.690 119.950 -0.021 0.000 2.572 7 F HA 0.373 4.859 4.527 -0.068 0.000 0.370 7 F C 0.393 176.023 175.800 -0.283 0.000 1.103 7 F CA -0.897 56.980 58.000 -0.204 0.000 1.286 7 F CB 0.410 39.214 39.000 -0.327 0.000 1.105 7 F HN -0.004 nan 8.300 nan 0.000 0.583 8 N N 5.651 123.981 118.700 -0.616 0.000 2.439 8 N HA 0.009 4.707 4.740 -0.069 0.000 0.243 8 N C -0.058 175.279 175.510 -0.288 0.000 1.088 8 N CA 0.090 52.958 53.050 -0.304 0.000 0.940 8 N CB -0.010 38.344 38.487 -0.221 0.000 1.180 8 N HN 0.623 nan 8.380 nan 0.000 0.505 9 Y N 1.350 121.741 120.300 0.152 0.000 2.583 9 Y HA 0.150 4.660 4.550 -0.067 0.000 0.293 9 Y C 1.703 177.646 175.900 0.073 0.000 1.157 9 Y CA 0.322 58.569 58.100 0.246 0.000 1.315 9 Y CB 0.316 38.988 38.460 0.353 0.000 1.021 9 Y HN 0.639 nan 8.280 nan 0.000 0.536 10 A N -0.543 122.330 122.820 0.088 0.000 2.684 10 A HA 0.388 4.666 4.320 -0.069 0.000 0.288 10 A C 0.519 177.987 177.584 -0.192 0.000 1.337 10 A CA 0.309 52.317 52.037 -0.048 0.000 0.946 10 A CB -0.188 18.803 19.000 -0.016 0.000 1.093 10 A HN 0.140 nan 8.150 nan 0.000 0.543 11 T N -1.713 112.669 114.554 -0.287 0.000 2.853 11 T HA 0.526 4.834 4.350 -0.069 0.000 0.311 11 T C -1.662 172.700 174.700 -0.564 0.000 1.307 11 T CA -0.401 61.445 62.100 -0.423 0.000 1.019 11 T CB 0.622 69.270 68.868 -0.367 0.000 1.264 11 T HN 0.127 nan 8.240 nan 0.000 0.497 12 Y N 2.864 123.024 120.300 -0.233 0.000 2.309 12 Y HA 0.466 4.974 4.550 -0.070 0.000 0.327 12 Y C 1.318 176.948 175.900 -0.450 0.000 1.172 12 Y CA -0.215 57.766 58.100 -0.199 0.000 1.280 12 Y CB 0.624 39.091 38.460 0.011 0.000 1.234 12 Y HN 0.498 nan 8.280 nan 0.000 0.512 13 H N -0.168 118.941 119.070 0.064 0.000 2.710 13 H HA 0.375 4.889 4.556 -0.070 0.000 0.361 13 H C -0.113 175.148 175.328 -0.111 0.000 1.175 13 H CA -0.626 55.406 56.048 -0.027 0.000 1.206 13 H CB 1.887 31.656 29.762 0.011 0.000 1.750 13 H HN 0.650 nan 8.280 nan 0.000 0.553 14 T N -1.370 113.103 114.554 -0.135 0.000 2.824 14 T HA 0.116 4.424 4.350 -0.069 0.000 0.277 14 T C 1.408 176.049 174.700 -0.099 0.000 0.975 14 T CA -0.762 61.015 62.100 -0.539 0.000 0.966 14 T CB 0.962 69.542 68.868 -0.479 0.000 1.054 14 T HN 0.319 nan 8.240 nan 0.000 0.533 15 L N 0.535 121.675 121.223 -0.139 0.000 2.046 15 L HA -0.035 4.263 4.340 -0.069 0.000 0.208 15 L C 2.059 178.809 176.870 -0.200 0.000 1.077 15 L CA 1.957 56.766 54.840 -0.052 0.000 0.747 15 L CB -1.035 40.946 42.059 -0.130 0.000 0.896 15 L HN 0.702 nan 8.230 nan 0.000 0.432 16 D N -0.379 119.946 120.400 -0.126 0.000 2.117 16 D HA -0.193 4.405 4.640 -0.069 0.000 0.197 16 D C 2.011 178.361 176.300 0.085 0.000 0.987 16 D CA 1.549 55.540 54.000 -0.015 0.000 0.829 16 D CB -0.010 40.785 40.800 -0.008 0.000 0.961 16 D HN 0.568 nan 8.370 nan 0.000 0.460 17 E N 0.355 120.601 120.200 0.077 0.000 2.106 17 E HA -0.086 4.222 4.350 -0.069 0.000 0.192 17 E C 2.366 179.096 176.600 0.216 0.000 0.984 17 E CA 0.421 56.905 56.400 0.141 0.000 0.806 17 E CB 0.049 29.828 29.700 0.133 0.000 0.750 17 E HN 0.325 nan 8.360 nan 0.000 0.458 18 I N 0.267 120.959 120.570 0.203 0.000 2.353 18 I HA -0.231 3.898 4.170 -0.069 0.000 0.248 18 I C 1.989 178.345 176.117 0.397 0.000 1.119 18 I CA 0.835 62.277 61.300 0.237 0.000 1.417 18 I CB -0.156 37.958 38.000 0.190 0.000 1.078 18 I HN 0.105 nan 8.210 nan 0.000 0.421 19 Y N 1.069 121.461 120.300 0.153 0.000 2.293 19 Y HA -0.196 4.312 4.550 -0.070 0.000 0.291 19 Y C 2.342 178.278 175.900 0.060 0.000 1.137 19 Y CA 0.655 58.836 58.100 0.136 0.000 1.202 19 Y CB -0.819 37.756 38.460 0.192 0.000 0.990 19 Y HN 0.214 nan 8.280 nan 0.000 0.537 20 D N -0.714 119.830 120.400 0.240 0.000 2.117 20 D HA -0.181 4.417 4.640 -0.069 0.000 0.198 20 D C 2.123 178.458 176.300 0.058 0.000 0.982 20 D CA 0.861 54.933 54.000 0.120 0.000 0.828 20 D CB -0.741 40.133 40.800 0.123 0.000 0.967 20 D HN 0.287 nan 8.370 nan 0.000 0.464 21 F N 1.245 121.163 119.950 -0.054 0.000 2.120 21 F HA -0.228 4.256 4.527 -0.072 0.000 0.300 21 F C 2.259 177.950 175.800 -0.182 0.000 1.095 21 F CA 1.424 59.293 58.000 -0.218 0.000 1.249 21 F CB -0.269 38.437 39.000 -0.490 0.000 0.995 21 F HN -0.139 nan 8.300 nan 0.000 0.480 22 M N 0.074 119.582 119.600 -0.153 0.000 2.080 22 M HA -0.239 4.199 4.480 -0.069 0.000 0.260 22 M C 1.804 177.896 176.300 -0.346 0.000 1.068 22 M CA 1.961 57.095 55.300 -0.277 0.000 1.109 22 M CB -0.669 31.821 32.600 -0.182 0.000 1.342 22 M HN 0.086 nan 8.290 nan 0.000 0.405 23 D N 0.514 120.756 120.400 -0.263 0.000 2.144 23 D HA -0.081 4.518 4.640 -0.069 0.000 0.200 23 D C 2.098 178.260 176.300 -0.230 0.000 0.978 23 D CA 1.167 55.029 54.000 -0.229 0.000 0.833 23 D CB -0.265 40.441 40.800 -0.158 0.000 0.961 23 D HN 0.351 nan 8.370 nan 0.000 0.470 24 L N 0.141 121.207 121.223 -0.262 0.000 2.046 24 L HA -0.160 4.139 4.340 -0.069 0.000 0.208 24 L C 2.434 179.124 176.870 -0.300 0.000 1.077 24 L CA 0.467 55.157 54.840 -0.249 0.000 0.747 24 L CB -0.299 41.616 42.059 -0.240 0.000 0.896 24 L HN 0.060 nan 8.230 nan 0.000 0.432 25 L N -0.673 120.268 121.223 -0.470 0.000 2.046 25 L HA -0.163 4.135 4.340 -0.069 0.000 0.208 25 L C 2.327 179.084 176.870 -0.188 0.000 1.077 25 L CA 1.543 56.165 54.840 -0.363 0.000 0.747 25 L CB -0.264 41.459 42.059 -0.559 0.000 0.896 25 L HN -0.071 nan 8.230 nan 0.000 0.432 26 V N -0.337 119.437 119.914 -0.234 0.000 2.358 26 V HA -0.233 3.845 4.120 -0.069 0.000 0.246 26 V C 2.719 178.724 176.094 -0.148 0.000 1.047 26 V CA 1.478 63.666 62.300 -0.186 0.000 1.035 26 V CB -1.181 30.515 31.823 -0.212 0.000 0.658 26 V HN 0.572 nan 8.190 nan 0.000 0.452 27 A N -0.446 122.279 122.820 -0.158 0.000 1.972 27 A HA -0.225 4.053 4.320 -0.069 0.000 0.219 27 A C 2.150 179.637 177.584 -0.160 0.000 1.169 27 A CA 1.811 53.766 52.037 -0.138 0.000 0.635 27 A CB -0.381 18.543 19.000 -0.126 0.000 0.810 27 A HN 0.629 nan 8.150 nan 0.000 0.446 28 E N -1.335 118.743 120.200 -0.204 0.000 2.230 28 E HA -0.037 4.271 4.350 -0.069 0.000 0.192 28 E C -0.006 176.234 176.600 -0.600 0.000 0.987 28 E CA 0.600 56.788 56.400 -0.353 0.000 0.841 28 E CB 0.066 29.557 29.700 -0.349 0.000 0.783 28 E HN 0.683 nan 8.360 nan 0.000 0.481 29 H N -0.521 118.495 119.070 -0.090 0.000 2.616 29 H HA 0.122 4.638 4.556 -0.065 0.000 0.229 29 H C -1.925 173.346 175.328 -0.094 0.000 1.418 29 H CA -1.325 54.682 56.048 -0.069 0.000 1.248 29 H CB 0.761 30.495 29.762 -0.047 0.000 1.822 29 H HN 0.131 nan 8.280 nan 0.000 0.522 30 P HA -0.169 nan 4.420 nan 0.000 0.218 30 P C 0.977 178.249 177.300 -0.048 0.000 1.146 30 P CA 1.144 64.209 63.100 -0.059 0.000 0.813 30 P CB 0.560 32.221 31.700 -0.066 0.000 0.778 31 Q N -1.582 118.205 119.800 -0.021 0.000 2.403 31 Q HA 0.111 4.410 4.340 -0.069 0.000 0.203 31 Q C 1.617 177.588 176.000 -0.049 0.000 0.932 31 Q CA 0.416 56.204 55.803 -0.026 0.000 0.945 31 Q CB -0.165 28.572 28.738 -0.002 0.000 1.045 31 Q HN 0.221 nan 8.270 nan 0.000 0.511 32 L N -2.142 119.052 121.223 -0.049 0.000 2.806 32 L HA 0.308 4.606 4.340 -0.069 0.000 0.242 32 L C -0.511 176.258 176.870 -0.168 0.000 1.068 32 L CA 0.379 55.161 54.840 -0.097 0.000 0.923 32 L CB 1.178 43.206 42.059 -0.052 0.000 1.364 32 L HN -0.180 nan 8.230 nan 0.000 0.511 33 V N 0.749 120.543 119.914 -0.200 0.000 2.604 33 V HA 0.781 4.859 4.120 -0.069 0.000 0.305 33 V C -0.387 175.521 176.094 -0.309 0.000 1.043 33 V CA -0.127 61.925 62.300 -0.413 0.000 0.888 33 V CB 1.369 32.902 31.823 -0.483 0.000 0.995 33 V HN 0.336 nan 8.190 nan 0.000 0.429 34 S N 2.497 117.991 115.700 -0.343 0.000 2.549 34 S HA 0.706 5.134 4.470 -0.069 0.000 0.280 34 S C -1.025 173.437 174.600 -0.230 0.000 1.109 34 S CA -0.954 57.113 58.200 -0.223 0.000 0.905 34 S CB 2.198 65.315 63.200 -0.138 0.000 1.081 34 S HN 0.752 nan 8.310 nan 0.000 0.477 35 K N 2.266 122.551 120.400 -0.193 0.000 2.235 35 K HA 0.595 4.874 4.320 -0.069 0.000 0.266 35 K C -1.359 175.190 176.600 -0.085 0.000 0.980 35 K CA -0.721 55.447 56.287 -0.199 0.000 0.849 35 K CB 0.555 32.852 32.500 -0.338 0.000 1.098 35 K HN 0.742 nan 8.250 nan 0.000 0.445 36 L N 3.433 124.661 121.223 0.007 0.000 2.346 36 L HA 0.409 4.707 4.340 -0.069 0.000 0.274 36 L C -0.367 176.610 176.870 0.180 0.000 1.007 36 L CA -0.961 53.939 54.840 0.101 0.000 0.818 36 L CB 1.928 44.075 42.059 0.146 0.000 1.284 36 L HN 0.636 nan 8.230 nan 0.000 0.424 37 Q N 2.928 122.842 119.800 0.189 0.000 2.347 37 Q HA 0.352 4.651 4.340 -0.069 0.000 0.262 37 Q C 0.367 176.411 176.000 0.072 0.000 0.980 37 Q CA -0.391 55.507 55.803 0.158 0.000 0.867 37 Q CB 1.510 30.333 28.738 0.142 0.000 1.242 37 Q HN 0.797 nan 8.270 nan 0.000 0.453 38 I N 0.328 120.910 120.570 0.020 0.000 3.883 38 I HA 0.554 4.682 4.170 -0.069 0.000 0.326 38 I C 0.558 176.698 176.117 0.039 0.000 1.283 38 I CA 0.014 61.330 61.300 0.027 0.000 1.161 38 I CB 0.528 38.486 38.000 -0.068 0.000 1.012 38 I HN 0.568 nan 8.210 nan 0.000 0.421 39 G N 1.069 109.870 108.800 0.003 0.000 2.323 39 G HA2 0.451 4.369 3.960 -0.069 0.000 0.291 39 G HA3 0.451 4.369 3.960 -0.069 0.000 0.291 39 G C -1.609 173.269 174.900 -0.037 0.000 1.278 39 G CA -1.122 43.977 45.100 -0.002 0.000 0.860 39 G HN 0.152 nan 8.290 nan 0.000 0.504 40 R N -0.089 120.398 120.500 -0.021 0.000 2.686 40 R HA 0.670 4.968 4.340 -0.069 0.000 0.283 40 R C 0.489 176.793 176.300 0.008 0.000 0.978 40 R CA -0.335 55.750 56.100 -0.025 0.000 0.897 40 R CB 2.093 32.377 30.300 -0.026 0.000 1.192 40 R HN 0.884 nan 8.270 nan 0.000 0.457 41 S N 0.870 116.588 115.700 0.030 0.000 2.617 41 S HA -0.034 4.395 4.470 -0.069 0.000 0.259 41 S C 1.032 175.685 174.600 0.090 0.000 1.301 41 S CA -0.398 57.851 58.200 0.081 0.000 0.984 41 S CB 0.311 63.578 63.200 0.112 0.000 0.954 41 S HN 0.708 nan 8.310 nan 0.000 0.572 42 Y N 1.123 121.435 120.300 0.019 0.000 2.165 42 Y HA -0.110 4.398 4.550 -0.070 0.000 0.286 42 Y C 1.971 177.878 175.900 0.012 0.000 1.155 42 Y CA 2.181 60.288 58.100 0.012 0.000 1.164 42 Y CB -0.304 38.163 38.460 0.013 0.000 0.978 42 Y HN 0.791 nan 8.280 nan 0.000 0.513 43 E N -0.710 119.538 120.200 0.079 0.000 2.368 43 E HA 0.184 4.493 4.350 -0.069 0.000 0.188 43 E C 1.248 177.840 176.600 -0.015 0.000 1.061 43 E CA 0.412 56.815 56.400 0.006 0.000 0.933 43 E CB -0.231 29.520 29.700 0.085 0.000 1.091 43 E HN 0.633 nan 8.360 nan 0.000 0.458 44 G N 2.295 111.076 108.800 -0.032 0.000 2.162 44 G HA2 -0.348 3.570 3.960 -0.069 0.000 0.260 44 G HA3 -0.348 3.570 3.960 -0.069 0.000 0.260 44 G C 0.248 175.153 174.900 0.008 0.000 0.976 44 G CA -0.055 45.032 45.100 -0.022 0.000 0.655 44 G HN 0.234 nan 8.290 nan 0.000 0.533 45 R N 1.321 121.844 120.500 0.038 0.000 2.490 45 R HA 0.374 4.673 4.340 -0.069 0.000 0.280 45 R C -2.126 174.179 176.300 0.008 0.000 1.077 45 R CA -1.289 54.850 56.100 0.065 0.000 1.065 45 R CB 0.670 31.039 30.300 0.115 0.000 1.003 45 R HN 0.193 nan 8.270 nan 0.000 0.470 46 P HA 0.061 nan 4.420 nan 0.000 0.271 46 P C -0.483 176.538 177.300 -0.465 0.000 1.216 46 P CA 0.248 63.132 63.100 -0.361 0.000 0.776 46 P CB 0.695 32.008 31.700 -0.644 0.000 0.881 47 I N 3.917 124.262 120.570 -0.374 0.000 2.307 47 I HA 0.235 4.364 4.170 -0.069 0.000 0.289 47 I C -0.077 175.893 176.117 -0.246 0.000 1.021 47 I CA -0.708 60.474 61.300 -0.198 0.000 1.224 47 I CB 0.287 38.265 38.000 -0.036 0.000 1.376 47 I HN 0.253 nan 8.210 nan 0.000 0.470 48 Y N 5.260 125.523 120.300 -0.060 0.000 2.420 48 Y HA 0.636 5.144 4.550 -0.070 0.000 0.334 48 Y C 0.084 175.954 175.900 -0.051 0.000 1.094 48 Y CA -1.059 56.974 58.100 -0.111 0.000 1.126 48 Y CB 1.766 40.069 38.460 -0.262 0.000 1.217 48 Y HN 0.138 nan 8.280 nan 0.000 0.462 49 V N 4.263 124.263 119.914 0.142 0.000 2.709 49 V HA 0.419 4.497 4.120 -0.069 0.000 0.308 49 V C -0.606 175.514 176.094 0.043 0.000 1.062 49 V CA -1.074 61.272 62.300 0.077 0.000 0.901 49 V CB 2.179 34.039 31.823 0.061 0.000 1.003 49 V HN 0.556 nan 8.190 nan 0.000 0.425 50 L N 4.163 125.401 121.223 0.025 0.000 2.295 50 L HA 0.577 4.876 4.340 -0.069 0.000 0.285 50 L C 0.006 176.767 176.870 -0.181 0.000 1.035 50 L CA -0.402 54.364 54.840 -0.123 0.000 0.806 50 L CB 1.468 43.466 42.059 -0.102 0.000 1.214 50 L HN 0.580 nan 8.230 nan 0.000 0.426 51 K N 3.679 123.849 120.400 -0.383 0.000 2.265 51 K HA 0.459 4.737 4.320 -0.069 0.000 0.267 51 K C -1.493 174.751 176.600 -0.593 0.000 0.994 51 K CA -0.485 55.484 56.287 -0.529 0.000 0.860 51 K CB 0.854 33.088 32.500 -0.443 0.000 1.099 51 K HN 0.245 nan 8.250 nan 0.000 0.448 52 F N 2.209 121.962 119.950 -0.328 0.000 2.411 52 F HA 0.368 4.857 4.527 -0.064 0.000 0.352 52 F C 0.394 176.019 175.800 -0.293 0.000 1.123 52 F CA -0.332 57.520 58.000 -0.247 0.000 1.044 52 F CB 1.982 40.856 39.000 -0.208 0.000 1.135 52 F HN 0.401 nan 8.300 nan 0.000 0.461 53 S N 0.685 116.300 115.700 -0.140 0.000 2.537 53 S HA 0.408 4.836 4.470 -0.069 0.000 0.271 53 S C 0.209 174.700 174.600 -0.181 0.000 1.148 53 S CA -0.283 57.823 58.200 -0.157 0.000 0.868 53 S CB 1.302 64.426 63.200 -0.128 0.000 1.115 53 S HN 0.702 nan 8.310 nan 0.000 0.461 54 T N 0.450 114.892 114.554 -0.186 0.000 3.069 54 T HA 0.625 4.934 4.350 -0.069 0.000 0.252 54 T C 1.090 175.738 174.700 -0.087 0.000 1.053 54 T CA 0.628 62.623 62.100 -0.174 0.000 0.964 54 T CB -0.107 68.641 68.868 -0.200 0.000 1.005 54 T HN 1.635 nan 8.240 nan 0.000 0.532 55 G N -0.238 108.521 108.800 -0.069 0.000 2.260 55 G HA2 0.464 4.382 3.960 -0.069 0.000 0.250 55 G HA3 0.464 4.382 3.960 -0.069 0.000 0.250 55 G C 0.068 174.955 174.900 -0.023 0.000 1.340 55 G CA -0.175 44.902 45.100 -0.038 0.000 1.056 55 G HN 1.569 nan 8.290 nan 0.000 0.471 56 G N -1.449 107.343 108.800 -0.014 0.000 2.828 56 G HA2 0.371 4.289 3.960 -0.069 0.000 0.463 56 G HA3 0.371 4.289 3.960 -0.069 0.000 0.463 56 G C 0.156 175.054 174.900 -0.004 0.000 1.394 56 G CA 0.934 46.029 45.100 -0.008 0.000 0.862 56 G HN 2.271 nan 8.290 nan 0.000 0.540 57 S N -0.221 115.474 115.700 -0.008 0.000 2.640 57 S HA 0.520 4.948 4.470 -0.069 0.000 0.320 57 S C 0.549 175.129 174.600 -0.032 0.000 1.097 57 S CA 0.799 58.990 58.200 -0.016 0.000 1.092 57 S CB 0.599 63.787 63.200 -0.020 0.000 0.988 57 S HN 2.183 nan 8.310 nan 0.000 0.470 58 N N 2.834 121.507 118.700 -0.045 0.000 2.725 58 N HA -0.176 4.522 4.740 -0.069 0.000 0.251 58 N C -0.296 175.188 175.510 -0.044 0.000 1.031 58 N CA 0.709 53.686 53.050 -0.122 0.000 0.720 58 N CB -1.011 37.347 38.487 -0.215 0.000 0.930 58 N HN 0.744 nan 8.380 nan 0.000 0.543 59 R N 0.069 120.586 120.500 0.028 0.000 2.784 59 R HA 0.171 4.470 4.340 -0.069 0.000 0.266 59 R C -2.027 174.321 176.300 0.080 0.000 1.044 59 R CA -1.027 55.098 56.100 0.042 0.000 1.151 59 R CB 0.108 30.431 30.300 0.038 0.000 1.037 59 R HN 0.172 nan 8.270 nan 0.000 0.478 60 P HA -0.043 nan 4.420 nan 0.000 0.264 60 P C -1.253 176.097 177.300 0.084 0.000 1.183 60 P CA 0.608 63.754 63.100 0.076 0.000 0.763 60 P CB 0.857 32.602 31.700 0.075 0.000 0.807 61 A N 3.592 126.423 122.820 0.019 0.000 2.386 61 A HA 0.795 5.073 4.320 -0.069 0.000 0.308 61 A C -0.880 176.887 177.584 0.305 0.000 1.128 61 A CA -0.726 51.343 52.037 0.053 0.000 0.789 61 A CB 0.994 19.795 19.000 -0.332 0.000 1.325 61 A HN 0.442 nan 8.150 nan 0.000 0.437 62 I N 1.137 122.002 120.570 0.492 0.000 2.436 62 I HA 0.286 4.415 4.170 -0.069 0.000 0.289 62 I C -0.850 175.708 176.117 0.735 0.000 1.010 62 I CA -0.265 61.373 61.300 0.562 0.000 1.098 62 I CB 1.546 39.744 38.000 0.330 0.000 1.266 62 I HN 0.769 nan 8.210 nan 0.000 0.434 63 W N 8.631 130.225 121.300 0.490 0.000 2.433 63 W HA 0.689 5.305 4.660 -0.074 0.000 0.315 63 W C -1.817 174.742 176.519 0.066 0.000 1.087 63 W CA -0.693 56.779 57.345 0.213 0.000 1.205 63 W CB 1.318 30.611 29.460 -0.278 0.000 1.288 63 W HN 0.319 nan 8.180 nan 0.000 0.504 64 I N 5.874 126.036 120.570 -0.680 0.000 2.500 64 I HA 0.109 4.237 4.170 -0.069 0.000 0.286 64 I C -1.034 174.701 176.117 -0.637 0.000 1.063 64 I CA -0.557 60.508 61.300 -0.392 0.000 1.062 64 I CB 2.035 40.048 38.000 0.022 0.000 1.223 64 I HN 0.341 nan 8.210 nan 0.000 0.435 65 D N 6.654 126.846 120.400 -0.346 0.000 2.457 65 D HA 0.808 5.406 4.640 -0.069 0.000 0.240 65 D C -1.036 175.266 176.300 0.004 0.000 1.041 65 D CA -0.472 53.450 54.000 -0.131 0.000 0.861 65 D CB 2.096 43.032 40.800 0.227 0.000 1.394 65 D HN 0.210 nan 8.370 nan 0.000 0.473 66 L N 0.189 121.408 121.223 -0.007 0.000 2.359 66 L HA 0.754 5.052 4.340 -0.069 0.000 0.256 66 L C 1.153 178.003 176.870 -0.034 0.000 1.026 66 L CA -0.655 54.170 54.840 -0.025 0.000 0.828 66 L CB 1.995 44.025 42.059 -0.049 0.000 1.406 66 L HN 0.814 nan 8.230 nan 0.000 0.413 67 G N 0.415 109.185 108.800 -0.050 0.000 2.179 67 G HA2 -0.309 3.609 3.960 -0.069 0.000 0.257 67 G HA3 -0.309 3.609 3.960 -0.069 0.000 0.257 67 G C 0.832 175.743 174.900 0.018 0.000 1.010 67 G CA 0.816 45.907 45.100 -0.015 0.000 0.736 67 G HN 0.736 nan 8.290 nan 0.000 0.513 68 I N -0.635 119.896 120.570 -0.064 0.000 2.454 68 I HA 0.000 4.128 4.170 -0.069 0.000 0.254 68 I C 1.111 177.248 176.117 0.033 0.000 1.156 68 I CA 0.940 62.230 61.300 -0.016 0.000 1.433 68 I CB 0.093 38.060 38.000 -0.055 0.000 1.082 68 I HN 0.447 nan 8.210 nan 0.000 0.432 69 H N -0.202 118.908 119.070 0.066 0.000 2.623 69 H HA 0.155 4.670 4.556 -0.068 0.000 0.299 69 H C 1.520 176.925 175.328 0.128 0.000 1.052 69 H CA -0.040 56.064 56.048 0.093 0.000 1.231 69 H CB 1.047 30.872 29.762 0.105 0.000 1.389 69 H HN 0.203 nan 8.280 nan 0.000 0.469 70 S N 3.487 119.380 115.700 0.321 0.000 2.392 70 S HA -0.321 4.107 4.470 -0.069 0.000 0.232 70 S C 1.952 176.833 174.600 0.468 0.000 1.041 70 S CA 1.451 59.906 58.200 0.424 0.000 1.026 70 S CB -0.168 63.341 63.200 0.515 0.000 0.845 70 S HN 0.760 nan 8.310 nan 0.000 0.465 71 R N 1.581 122.206 120.500 0.210 0.000 2.316 71 R HA 0.144 4.442 4.340 -0.069 0.000 0.202 71 R C 0.316 176.645 176.300 0.049 0.000 1.029 71 R CA 0.861 56.960 56.100 -0.001 0.000 1.018 71 R CB -0.555 29.563 30.300 -0.303 0.000 0.888 71 R HN 0.432 nan 8.270 nan 0.000 0.471 72 E N 1.043 121.386 120.200 0.237 0.000 2.346 72 E HA -0.028 4.281 4.350 -0.069 0.000 0.317 72 E C -0.245 176.611 176.600 0.427 0.000 1.404 72 E CA -0.484 56.126 56.400 0.349 0.000 1.534 72 E CB -0.071 29.842 29.700 0.355 0.000 1.309 72 E HN 0.347 nan 8.360 nan 0.000 0.499 73 W N 0.432 121.806 121.300 0.124 0.000 2.313 73 W HA -0.222 4.396 4.660 -0.070 0.000 0.293 73 W C 1.814 178.470 176.519 0.227 0.000 1.216 73 W CA 0.394 57.803 57.345 0.108 0.000 1.223 73 W CB -0.553 28.756 29.460 -0.252 0.000 1.138 73 W HN 0.426 nan 8.180 nan 0.000 0.535 74 I N 1.077 121.920 120.570 0.456 0.000 2.454 74 I HA -0.266 3.862 4.170 -0.069 0.000 0.254 74 I C 2.503 178.752 176.117 0.221 0.000 1.156 74 I CA 2.340 63.873 61.300 0.388 0.000 1.433 74 I CB -0.867 37.311 38.000 0.297 0.000 1.082 74 I HN 0.039 nan 8.210 nan 0.000 0.432 75 T N -2.083 112.588 114.554 0.195 0.000 2.732 75 T HA -0.183 4.126 4.350 -0.069 0.000 0.261 75 T C 1.820 176.516 174.700 -0.007 0.000 1.040 75 T CA 1.296 63.439 62.100 0.071 0.000 1.145 75 T CB -0.606 68.310 68.868 0.081 0.000 0.866 75 T HN 0.349 nan 8.240 nan 0.000 0.427 76 Q N 1.601 121.405 119.800 0.006 0.000 2.170 76 Q HA 0.242 4.541 4.340 -0.069 0.000 0.203 76 Q C 2.632 178.614 176.000 -0.030 0.000 0.976 76 Q CA 1.620 57.365 55.803 -0.096 0.000 0.858 76 Q CB -0.753 27.797 28.738 -0.312 0.000 0.907 76 Q HN 0.750 nan 8.270 nan 0.000 0.433 77 A N -0.187 122.686 122.820 0.087 0.000 1.930 77 A HA -0.154 4.125 4.320 -0.069 0.000 0.217 77 A C 2.201 179.791 177.584 0.011 0.000 1.175 77 A CA 1.752 53.852 52.037 0.106 0.000 0.627 77 A CB -0.770 18.332 19.000 0.171 0.000 0.815 77 A HN 0.343 nan 8.150 nan 0.000 0.443 78 T N -0.324 114.175 114.554 -0.091 0.000 2.867 78 T HA -0.000 4.308 4.350 -0.069 0.000 0.268 78 T C 1.920 176.337 174.700 -0.473 0.000 1.057 78 T CA 1.248 63.165 62.100 -0.306 0.000 1.136 78 T CB -0.433 68.177 68.868 -0.429 0.000 0.874 78 T HN 0.574 nan 8.240 nan 0.000 0.466 79 G N 0.968 109.575 108.800 -0.322 0.000 2.422 79 G HA2 -0.154 3.764 3.960 -0.069 0.000 0.218 79 G HA3 -0.154 3.764 3.960 -0.069 0.000 0.218 79 G C 1.669 176.501 174.900 -0.113 0.000 1.146 79 G CA 0.734 45.697 45.100 -0.228 0.000 0.769 79 G HN 0.432 nan 8.290 nan 0.000 0.547 80 V N -0.649 119.190 119.914 -0.125 0.000 2.358 80 V HA -0.129 3.949 4.120 -0.069 0.000 0.246 80 V C 2.239 178.269 176.094 -0.107 0.000 1.047 80 V CA 1.709 63.844 62.300 -0.275 0.000 1.035 80 V CB -0.549 30.999 31.823 -0.458 0.000 0.658 80 V HN 0.611 nan 8.190 nan 0.000 0.452 81 W N -0.029 121.183 121.300 -0.148 0.000 2.358 81 W HA -0.173 4.442 4.660 -0.075 0.000 0.303 81 W C 2.250 178.617 176.519 -0.254 0.000 1.208 81 W CA 1.425 58.672 57.345 -0.163 0.000 1.274 81 W CB -0.314 29.068 29.460 -0.130 0.000 1.138 81 W HN 0.205 nan 8.180 nan 0.000 0.515 82 F N 0.681 120.477 119.950 -0.257 0.000 2.095 82 F HA -0.207 4.289 4.527 -0.052 0.000 0.298 82 F C 2.544 177.496 175.800 -1.413 0.000 1.104 82 F CA 1.542 59.023 58.000 -0.864 0.000 1.232 82 F CB -1.724 36.896 39.000 -0.634 0.000 0.987 82 F HN -0.009 nan 8.300 nan 0.000 0.475 83 A N -0.286 122.235 122.820 -0.498 0.000 1.883 83 A HA -0.283 3.995 4.320 -0.069 0.000 0.217 83 A C 2.246 179.708 177.584 -0.203 0.000 1.186 83 A CA 2.292 54.215 52.037 -0.190 0.000 0.624 83 A CB -0.713 18.495 19.000 0.347 0.000 0.822 83 A HN 0.253 nan 8.150 nan 0.000 0.444 84 K N 0.117 120.391 120.400 -0.210 0.000 2.057 84 K HA -0.126 4.152 4.320 -0.069 0.000 0.206 84 K C 1.964 178.208 176.600 -0.595 0.000 1.050 84 K CA 1.966 58.088 56.287 -0.274 0.000 0.935 84 K CB -0.280 32.029 32.500 -0.319 0.000 0.715 84 K HN 0.254 nan 8.250 nan 0.000 0.439 85 K N -0.045 119.752 120.400 -1.006 0.000 2.074 85 K HA -0.108 4.170 4.320 -0.069 0.000 0.209 85 K C 1.794 177.872 176.600 -0.870 0.000 1.048 85 K CA 1.632 57.212 56.287 -1.177 0.000 0.926 85 K CB -0.579 30.888 32.500 -1.721 0.000 0.713 85 K HN 0.124 nan 8.250 nan 0.000 0.444 86 F N 0.885 120.315 119.950 -0.868 0.000 2.126 86 F HA -0.182 4.313 4.527 -0.053 0.000 0.299 86 F C 2.501 178.164 175.800 -0.229 0.000 1.096 86 F CA 1.751 59.343 58.000 -0.680 0.000 1.255 86 F CB -1.738 36.780 39.000 -0.803 0.000 0.997 86 F HN 0.298 nan 8.300 nan 0.000 0.479 87 T N -2.560 111.939 114.554 -0.092 0.000 2.951 87 T HA -0.101 4.207 4.350 -0.069 0.000 0.268 87 T C 1.598 176.197 174.700 -0.169 0.000 1.073 87 T CA 1.306 63.277 62.100 -0.215 0.000 1.134 87 T CB -0.345 68.156 68.868 -0.611 0.000 0.884 87 T HN 0.373 nan 8.240 nan 0.000 0.479 88 E N 0.799 120.882 120.200 -0.196 0.000 2.170 88 E HA -0.021 4.287 4.350 -0.069 0.000 0.191 88 E C 1.494 178.050 176.600 -0.073 0.000 0.981 88 E CA 0.882 57.197 56.400 -0.142 0.000 0.830 88 E CB 0.006 29.567 29.700 -0.231 0.000 0.775 88 E HN 0.459 nan 8.360 nan 0.000 0.470 89 D N -0.278 120.071 120.400 -0.085 0.000 2.333 89 D HA -0.055 4.543 4.640 -0.069 0.000 0.208 89 D C -0.098 176.372 176.300 0.283 0.000 0.984 89 D CA 0.216 54.239 54.000 0.038 0.000 0.873 89 D CB 0.006 40.745 40.800 -0.103 0.000 0.935 89 D HN 0.059 nan 8.370 nan 0.000 0.521 90 Y N 0.680 121.143 120.300 0.271 0.000 2.569 90 Y HA 0.329 4.828 4.550 -0.085 0.000 0.332 90 Y C 1.506 177.462 175.900 0.094 0.000 1.120 90 Y CA 0.791 59.021 58.100 0.216 0.000 1.416 90 Y CB 0.357 38.897 38.460 0.133 0.000 1.210 90 Y HN 0.164 nan 8.280 nan 0.000 0.528 91 G N 4.335 112.777 108.800 -0.596 0.000 2.195 91 G HA2 -0.251 3.667 3.960 -0.069 0.000 0.246 91 G HA3 -0.251 3.667 3.960 -0.069 0.000 0.246 91 G C 0.778 175.575 174.900 -0.171 0.000 0.984 91 G CA 0.541 45.372 45.100 -0.448 0.000 0.633 91 G HN 0.545 nan 8.290 nan 0.000 0.525 92 Q N -0.271 119.483 119.800 -0.076 0.000 2.580 92 Q HA 0.186 4.484 4.340 -0.069 0.000 0.239 92 Q C 0.405 176.411 176.000 0.009 0.000 0.873 92 Q CA 0.773 56.563 55.803 -0.023 0.000 0.951 92 Q CB 0.328 29.065 28.738 -0.001 0.000 1.172 92 Q HN 0.558 nan 8.270 nan 0.000 0.616 93 D N 2.275 122.714 120.400 0.066 0.000 2.380 93 D HA 0.151 4.749 4.640 -0.069 0.000 0.230 93 D C -1.830 174.523 176.300 0.087 0.000 1.154 93 D CA -1.967 52.096 54.000 0.105 0.000 0.859 93 D CB 1.759 42.679 40.800 0.200 0.000 1.045 93 D HN -0.184 nan 8.370 nan 0.000 0.495 94 P HA -0.237 nan 4.420 nan 0.000 0.217 94 P C 1.233 178.544 177.300 0.018 0.000 1.158 94 P CA 0.892 63.995 63.100 0.004 0.000 0.887 94 P CB 0.201 31.898 31.700 -0.005 0.000 0.792 95 S N -2.210 113.518 115.700 0.047 0.000 2.355 95 S HA -0.145 4.283 4.470 -0.069 0.000 0.222 95 S C 1.781 176.436 174.600 0.093 0.000 1.031 95 S CA 0.757 58.983 58.200 0.042 0.000 0.993 95 S CB -1.050 62.165 63.200 0.026 0.000 0.859 95 S HN -0.003 nan 8.310 nan 0.000 0.453 96 F N 2.399 122.375 119.950 0.044 0.000 2.186 96 F HA -0.020 4.466 4.527 -0.069 0.000 0.299 96 F C 2.317 178.182 175.800 0.109 0.000 1.090 96 F CA 1.868 59.929 58.000 0.103 0.000 1.307 96 F CB -0.999 38.136 39.000 0.226 0.000 1.019 96 F HN 0.185 nan 8.300 nan 0.000 0.489 97 T N 0.499 115.058 114.554 0.008 0.000 2.746 97 T HA -0.172 4.136 4.350 -0.069 0.000 0.267 97 T C 2.271 176.936 174.700 -0.058 0.000 1.039 97 T CA 1.455 63.510 62.100 -0.074 0.000 1.142 97 T CB -0.851 67.907 68.868 -0.184 0.000 0.866 97 T HN 0.344 nan 8.240 nan 0.000 0.444 98 A N 1.074 123.856 122.820 -0.063 0.000 1.902 98 A HA -0.037 4.241 4.320 -0.069 0.000 0.217 98 A C 2.301 179.834 177.584 -0.084 0.000 1.181 98 A CA 1.208 53.213 52.037 -0.054 0.000 0.623 98 A CB -0.796 18.177 19.000 -0.045 0.000 0.818 98 A HN 0.517 nan 8.150 nan 0.000 0.443 99 I N -0.589 119.898 120.570 -0.139 0.000 2.142 99 I HA -0.255 3.873 4.170 -0.069 0.000 0.240 99 I C 2.426 178.408 176.117 -0.225 0.000 1.078 99 I CA 1.276 62.473 61.300 -0.171 0.000 1.343 99 I CB -0.311 37.578 38.000 -0.186 0.000 1.046 99 I HN 0.295 nan 8.210 nan 0.000 0.405 100 L N 0.296 121.290 121.223 -0.382 0.000 2.191 100 L HA -0.225 4.073 4.340 -0.069 0.000 0.212 100 L C 1.719 178.482 176.870 -0.178 0.000 1.103 100 L CA 1.192 55.818 54.840 -0.358 0.000 0.769 100 L CB -0.516 41.212 42.059 -0.552 0.000 0.908 100 L HN 0.305 nan 8.230 nan 0.000 0.438 101 D N -1.165 119.203 120.400 -0.053 0.000 2.348 101 D HA -0.072 4.527 4.640 -0.069 0.000 0.216 101 D C 1.842 178.124 176.300 -0.030 0.000 0.970 101 D CA 0.764 54.764 54.000 0.000 0.000 0.889 101 D CB 0.478 41.305 40.800 0.046 0.000 0.912 101 D HN 0.165 nan 8.370 nan 0.000 0.524 102 S N -1.261 114.410 115.700 -0.049 0.000 2.589 102 S HA 0.278 4.707 4.470 -0.069 0.000 0.235 102 S C 0.633 175.218 174.600 -0.024 0.000 1.051 102 S CA -0.215 57.967 58.200 -0.030 0.000 0.978 102 S CB 1.411 64.597 63.200 -0.023 0.000 0.929 102 S HN 0.055 nan 8.310 nan 0.000 0.523 103 M N 1.205 120.777 119.600 -0.045 0.000 2.593 103 M HA 0.474 4.913 4.480 -0.069 0.000 0.290 103 M C -1.843 174.437 176.300 -0.033 0.000 1.244 103 M CA -0.764 54.528 55.300 -0.013 0.000 0.857 103 M CB 1.902 34.505 32.600 0.005 0.000 1.738 103 M HN -0.161 nan 8.290 nan 0.000 0.461 104 D N 1.556 121.977 120.400 0.035 0.000 2.217 104 D HA 0.660 5.259 4.640 -0.069 0.000 0.248 104 D C -0.942 175.399 176.300 0.068 0.000 1.008 104 D CA -0.104 53.902 54.000 0.010 0.000 0.914 104 D CB 1.757 42.607 40.800 0.083 0.000 1.182 104 D HN 0.390 nan 8.370 nan 0.000 0.451 105 I N 1.425 121.975 120.570 -0.033 0.000 2.436 105 I HA 0.309 4.437 4.170 -0.069 0.000 0.289 105 I C -0.838 175.325 176.117 0.077 0.000 1.010 105 I CA -0.766 60.583 61.300 0.081 0.000 1.098 105 I CB 1.151 39.061 38.000 -0.151 0.000 1.266 105 I HN 0.057 nan 8.210 nan 0.000 0.434 106 F N 6.713 126.852 119.950 0.314 0.000 2.426 106 F HA 0.500 4.981 4.527 -0.076 0.000 0.348 106 F C -0.329 175.460 175.800 -0.018 0.000 1.124 106 F CA -0.689 57.472 58.000 0.268 0.000 1.008 106 F CB 1.601 40.920 39.000 0.532 0.000 1.139 106 F HN 0.223 nan 8.300 nan 0.000 0.452 107 L N 3.871 125.188 121.223 0.157 0.000 2.325 107 L HA 0.471 4.769 4.340 -0.069 0.000 0.281 107 L C -0.618 176.209 176.870 -0.071 0.000 1.004 107 L CA -0.285 54.582 54.840 0.045 0.000 0.823 107 L CB 1.533 43.813 42.059 0.368 0.000 1.236 107 L HN 0.635 nan 8.230 nan 0.000 0.415 108 E N 4.764 124.806 120.200 -0.263 0.000 2.101 108 E HA 0.263 4.571 4.350 -0.069 0.000 0.260 108 E C 0.490 177.071 176.600 -0.031 0.000 0.897 108 E CA -0.197 56.132 56.400 -0.119 0.000 0.744 108 E CB 0.764 30.390 29.700 -0.123 0.000 1.140 108 E HN 0.805 nan 8.360 nan 0.000 0.419 109 I N 2.910 123.498 120.570 0.031 0.000 2.353 109 I HA -0.096 4.032 4.170 -0.069 0.000 0.248 109 I C 0.442 176.541 176.117 -0.030 0.000 1.119 109 I CA 0.632 61.938 61.300 0.009 0.000 1.417 109 I CB 0.340 38.365 38.000 0.042 0.000 1.078 109 I HN 0.290 nan 8.210 nan 0.000 0.421 110 V N 1.148 121.079 119.914 0.029 0.000 2.276 110 V HA 0.122 4.200 4.120 -0.069 0.000 0.268 110 V C 0.844 176.990 176.094 0.087 0.000 1.032 110 V CA -0.153 62.138 62.300 -0.015 0.000 0.810 110 V CB 0.654 32.475 31.823 -0.004 0.000 1.060 110 V HN 0.185 nan 8.190 nan 0.000 0.446 111 T N 1.414 116.019 114.554 0.084 0.000 2.951 111 T HA -0.067 4.241 4.350 -0.069 0.000 0.268 111 T C 1.083 175.875 174.700 0.153 0.000 1.073 111 T CA 1.332 63.520 62.100 0.146 0.000 1.134 111 T CB -0.149 68.823 68.868 0.174 0.000 0.884 111 T HN 0.512 nan 8.240 nan 0.000 0.479 112 N N 0.965 119.756 118.700 0.152 0.000 2.841 112 N HA 0.268 4.966 4.740 -0.069 0.000 0.257 112 N C -2.494 173.160 175.510 0.239 0.000 1.396 112 N CA -2.338 50.828 53.050 0.194 0.000 0.823 112 N CB 1.447 40.067 38.487 0.220 0.000 1.162 112 N HN -0.077 nan 8.380 nan 0.000 0.503 113 P HA -0.072 nan 4.420 nan 0.000 0.215 113 P C 0.540 178.000 177.300 0.266 0.000 1.157 113 P CA 1.134 64.381 63.100 0.244 0.000 0.868 113 P CB 0.460 32.285 31.700 0.208 0.000 0.788 114 D N -0.811 119.723 120.400 0.224 0.000 2.117 114 D HA -0.095 4.504 4.640 -0.069 0.000 0.197 114 D C 2.281 178.731 176.300 0.250 0.000 0.987 114 D CA 1.734 55.854 54.000 0.199 0.000 0.829 114 D CB -1.239 39.659 40.800 0.163 0.000 0.961 114 D HN 0.167 nan 8.370 nan 0.000 0.460 115 G N -0.065 108.931 108.800 0.327 0.000 2.408 115 G HA2 -0.257 3.661 3.960 -0.069 0.000 0.217 115 G HA3 -0.257 3.661 3.960 -0.069 0.000 0.217 115 G C 1.443 176.659 174.900 0.527 0.000 1.150 115 G CA 0.143 45.529 45.100 0.475 0.000 0.776 115 G HN 0.176 nan 8.290 nan 0.000 0.542 116 F N 2.483 122.615 119.950 0.304 0.000 2.102 116 F HA 0.080 4.566 4.527 -0.067 0.000 0.298 116 F C 2.774 178.773 175.800 0.331 0.000 1.105 116 F CA 1.016 59.197 58.000 0.302 0.000 1.239 116 F CB -0.477 38.640 39.000 0.195 0.000 0.991 116 F HN 0.221 nan 8.300 nan 0.000 0.474 117 A N -0.502 122.464 122.820 0.242 0.000 1.933 117 A HA -0.231 4.047 4.320 -0.069 0.000 0.218 117 A C 2.166 179.837 177.584 0.144 0.000 1.175 117 A CA 1.588 53.688 52.037 0.105 0.000 0.628 117 A CB -1.571 17.493 19.000 0.107 0.000 0.814 117 A HN 0.465 nan 8.150 nan 0.000 0.444 118 F N 1.732 121.702 119.950 0.033 0.000 2.186 118 F HA -0.138 4.347 4.527 -0.070 0.000 0.299 118 F C 2.729 178.539 175.800 0.016 0.000 1.090 118 F CA 2.136 60.112 58.000 -0.040 0.000 1.307 118 F CB -0.464 38.415 39.000 -0.201 0.000 1.019 118 F HN 0.351 nan 8.300 nan 0.000 0.489 119 T N -3.411 111.254 114.554 0.185 0.000 3.007 119 T HA -0.177 4.131 4.350 -0.069 0.000 0.270 119 T C 1.858 176.537 174.700 -0.034 0.000 1.107 119 T CA 1.547 63.699 62.100 0.088 0.000 1.118 119 T CB -0.610 68.415 68.868 0.261 0.000 0.889 119 T HN 0.403 nan 8.240 nan 0.000 0.506 120 H N -0.113 118.952 119.070 -0.009 0.000 2.486 120 H HA 0.304 4.818 4.556 -0.070 0.000 0.287 120 H C 2.506 177.773 175.328 -0.102 0.000 1.010 120 H CA 1.106 57.135 56.048 -0.032 0.000 1.324 120 H CB 0.301 29.948 29.762 -0.191 0.000 1.446 120 H HN 0.483 nan 8.280 nan 0.000 0.537 121 S N -0.562 115.105 115.700 -0.055 0.000 2.427 121 S HA -0.009 4.419 4.470 -0.069 0.000 0.224 121 S C 1.592 176.023 174.600 -0.282 0.000 1.047 121 S CA 0.636 58.751 58.200 -0.142 0.000 0.953 121 S CB 0.453 63.583 63.200 -0.117 0.000 0.824 121 S HN 0.294 nan 8.310 nan 0.000 0.502 122 Q N -0.201 119.266 119.800 -0.556 0.000 2.563 122 Q HA 0.345 4.643 4.340 -0.069 0.000 0.236 122 Q C -0.313 175.369 176.000 -0.530 0.000 0.792 122 Q CA 0.192 55.604 55.803 -0.653 0.000 0.960 122 Q CB -0.083 27.997 28.738 -1.097 0.000 1.304 122 Q HN 0.390 nan 8.270 nan 0.000 0.566 123 N N 1.009 119.335 118.700 -0.622 0.000 2.576 123 N HA 0.152 4.850 4.740 -0.069 0.000 0.269 123 N C 0.232 175.704 175.510 -0.064 0.000 1.058 123 N CA 0.012 52.948 53.050 -0.189 0.000 0.860 123 N CB 1.558 40.106 38.487 0.101 0.000 1.249 123 N HN -0.107 nan 8.380 nan 0.000 0.525 124 R N 3.321 123.741 120.500 -0.134 0.000 2.200 124 R HA 0.098 4.396 4.340 -0.069 0.000 0.234 124 R C 0.656 176.831 176.300 -0.208 0.000 1.127 124 R CA 1.573 57.531 56.100 -0.237 0.000 0.989 124 R CB -0.192 29.900 30.300 -0.346 0.000 0.869 124 R HN 0.681 nan 8.270 nan 0.000 0.459 125 L N -0.215 120.960 121.223 -0.079 0.000 2.700 125 L HA 0.195 4.494 4.340 -0.069 0.000 0.234 125 L C 0.303 177.159 176.870 -0.022 0.000 1.156 125 L CA -0.706 54.071 54.840 -0.106 0.000 0.946 125 L CB -0.156 41.851 42.059 -0.087 0.000 1.216 125 L HN 0.226 nan 8.230 nan 0.000 0.493 126 W N 3.119 124.415 121.300 -0.006 0.000 2.210 126 W HA 0.026 4.644 4.660 -0.070 0.000 0.330 126 W C 0.971 177.513 176.519 0.037 0.000 1.334 126 W CA 0.251 57.649 57.345 0.089 0.000 1.227 126 W CB 0.766 30.430 29.460 0.340 0.000 1.178 126 W HN 0.317 nan 8.180 nan 0.000 0.560 127 R N 2.780 122.913 120.500 -0.612 0.000 2.412 127 R HA 0.193 4.491 4.340 -0.069 0.000 0.212 127 R C 0.241 176.399 176.300 -0.236 0.000 0.878 127 R CA -0.230 55.672 56.100 -0.330 0.000 1.022 127 R CB 0.207 30.251 30.300 -0.426 0.000 1.265 127 R HN 0.219 nan 8.270 nan 0.000 0.620 128 K N 1.758 121.794 120.400 -0.605 0.000 2.273 128 K HA 0.130 4.408 4.320 -0.069 0.000 0.240 128 K C 0.364 177.129 176.600 0.276 0.000 1.056 128 K CA 0.303 56.506 56.287 -0.140 0.000 0.910 128 K CB 0.590 32.954 32.500 -0.226 0.000 1.196 128 K HN 0.143 nan 8.250 nan 0.000 0.509 129 T N -1.106 113.598 114.554 0.250 0.000 2.753 129 T HA 0.210 4.519 4.350 -0.069 0.000 0.309 129 T C 0.785 175.649 174.700 0.272 0.000 1.043 129 T CA -0.518 61.727 62.100 0.241 0.000 0.964 129 T CB 0.505 69.436 68.868 0.106 0.000 1.206 129 T HN 0.340 nan 8.240 nan 0.000 0.528 130 R N 0.468 121.014 120.500 0.076 0.000 2.629 130 R HA 0.270 4.568 4.340 -0.069 0.000 0.386 130 R C 0.527 176.666 176.300 -0.268 0.000 1.071 130 R CA -0.237 55.813 56.100 -0.083 0.000 1.104 130 R CB -0.210 30.013 30.300 -0.128 0.000 1.370 130 R HN 0.851 nan 8.270 nan 0.000 0.574 131 S N 0.053 115.476 115.700 -0.462 0.000 2.585 131 S HA 0.366 4.794 4.470 -0.069 0.000 0.273 131 S C 0.733 174.985 174.600 -0.580 0.000 1.339 131 S CA -0.630 56.891 58.200 -1.131 0.000 1.028 131 S CB 1.540 64.267 63.200 -0.789 0.000 0.906 131 S HN 0.079 nan 8.310 nan 0.000 0.528 132 V N -0.857 118.738 119.914 -0.533 0.000 2.960 132 V HA 0.969 5.048 4.120 -0.069 0.000 0.315 132 V C -0.355 175.708 176.094 -0.052 0.000 1.087 132 V CA -0.667 61.545 62.300 -0.147 0.000 0.982 132 V CB 1.461 33.275 31.823 -0.016 0.000 1.039 132 V HN 1.168 nan 8.190 nan 0.000 0.437 133 T N -0.679 113.869 114.554 -0.011 0.000 2.916 133 T HA 0.453 4.761 4.350 -0.069 0.000 0.305 133 T C 0.787 175.499 174.700 0.019 0.000 1.119 133 T CA 0.034 62.147 62.100 0.021 0.000 1.008 133 T CB 1.393 70.279 68.868 0.031 0.000 1.129 133 T HN 1.168 nan 8.240 nan 0.000 0.480 134 S N 1.039 116.758 115.700 0.032 0.000 2.423 134 S HA -0.140 4.289 4.470 -0.069 0.000 0.231 134 S C 2.084 176.692 174.600 0.014 0.000 1.014 134 S CA 0.948 59.163 58.200 0.025 0.000 0.965 134 S CB -0.823 62.396 63.200 0.032 0.000 0.785 134 S HN 0.965 nan 8.310 nan 0.000 0.495 135 S N 0.534 116.243 115.700 0.014 0.000 2.507 135 S HA 0.155 4.583 4.470 -0.069 0.000 0.235 135 S C 0.643 175.230 174.600 -0.022 0.000 0.988 135 S CA 0.372 58.574 58.200 0.003 0.000 0.944 135 S CB -0.370 62.838 63.200 0.014 0.000 0.762 135 S HN 0.562 nan 8.310 nan 0.000 0.526 136 S N -1.240 114.441 115.700 -0.031 0.000 2.570 136 S HA 0.571 4.999 4.470 -0.069 0.000 0.270 136 S C -0.042 174.536 174.600 -0.037 0.000 1.149 136 S CA -0.851 57.319 58.200 -0.050 0.000 0.837 136 S CB 0.803 63.942 63.200 -0.102 0.000 1.124 136 S HN 0.212 nan 8.310 nan 0.000 0.465 137 L N 1.281 122.484 121.223 -0.034 0.000 2.509 137 L HA 0.256 4.555 4.340 -0.069 0.000 0.222 137 L C 0.537 177.395 176.870 -0.020 0.000 1.123 137 L CA 0.200 55.028 54.840 -0.021 0.000 0.856 137 L CB 0.023 42.074 42.059 -0.013 0.000 0.985 137 L HN 0.538 nan 8.230 nan 0.000 0.456 138 c N -0.073 118.507 118.600 -0.033 0.000 2.534 138 c HA 0.415 4.943 4.570 -0.069 0.000 0.385 138 c C 0.572 174.659 174.090 -0.005 0.000 1.264 138 c CA -0.825 55.497 56.329 -0.012 0.000 2.342 138 c CB 1.305 43.788 42.510 -0.047 0.000 2.564 138 c HN -0.041 nan 8.230 nan 0.000 0.603 139 V N 2.116 122.070 119.914 0.067 0.000 2.715 139 V HA 0.910 4.988 4.120 -0.069 0.000 0.310 139 V C 0.458 176.686 176.094 0.222 0.000 1.054 139 V CA 0.618 62.954 62.300 0.061 0.000 0.928 139 V CB 1.160 32.940 31.823 -0.072 0.000 1.007 139 V HN 1.462 nan 8.190 nan 0.000 0.437 140 G N 2.553 111.431 108.800 0.131 0.000 2.690 140 G HA2 0.099 4.017 3.960 -0.069 0.000 0.686 140 G HA3 0.099 4.017 3.960 -0.069 0.000 0.686 140 G C -1.271 173.744 174.900 0.192 0.000 1.277 140 G CA -0.329 44.887 45.100 0.192 0.000 0.799 140 G HN 1.006 nan 8.290 nan 0.000 0.613 141 V N 0.994 120.988 119.914 0.132 0.000 2.876 141 V HA 0.579 4.657 4.120 -0.069 0.000 0.312 141 V C -0.381 175.758 176.094 0.074 0.000 1.085 141 V CA -0.511 61.849 62.300 0.099 0.000 0.945 141 V CB 2.019 33.825 31.823 -0.030 0.000 1.017 141 V HN 0.994 nan 8.190 nan 0.000 0.428 142 D N 2.685 123.128 120.400 0.072 0.000 2.374 142 D HA 0.298 4.897 4.640 -0.069 0.000 0.240 142 D C 1.009 177.432 176.300 0.205 0.000 1.229 142 D CA 0.306 54.393 54.000 0.146 0.000 0.895 142 D CB 1.694 42.577 40.800 0.137 0.000 1.046 142 D HN 0.660 nan 8.370 nan 0.000 0.498 143 A N 4.462 127.419 122.820 0.227 0.000 2.076 143 A HA -0.228 4.050 4.320 -0.069 0.000 0.220 143 A C 1.763 179.575 177.584 0.380 0.000 1.160 143 A CA 0.980 53.142 52.037 0.208 0.000 0.653 143 A CB -0.293 18.816 19.000 0.181 0.000 0.801 143 A HN 0.557 nan 8.150 nan 0.000 0.455 144 N N -0.745 118.194 118.700 0.400 0.000 2.322 144 N HA 0.109 4.808 4.740 -0.069 0.000 0.216 144 N C 0.810 176.561 175.510 0.400 0.000 1.144 144 N CA 0.140 53.450 53.050 0.434 0.000 0.830 144 N CB -0.140 38.508 38.487 0.268 0.000 1.034 144 N HN 0.430 nan 8.380 nan 0.000 0.484 145 R N -1.275 119.456 120.500 0.385 0.000 2.538 145 R HA 0.239 4.538 4.340 -0.069 0.000 0.372 145 R C 0.603 177.099 176.300 0.327 0.000 0.950 145 R CA -0.064 56.214 56.100 0.295 0.000 1.168 145 R CB 0.168 30.588 30.300 0.202 0.000 1.542 145 R HN 0.162 nan 8.270 nan 0.000 0.536 146 N N -0.059 118.853 118.700 0.354 0.000 2.280 146 N HA 0.015 4.714 4.740 -0.069 0.000 0.192 146 N C -0.575 174.985 175.510 0.083 0.000 1.109 146 N CA -0.040 53.144 53.050 0.222 0.000 0.855 146 N CB 0.442 38.910 38.487 -0.031 0.000 0.974 146 N HN 0.018 nan 8.380 nan 0.000 0.482 147 W N 1.119 122.457 121.300 0.063 0.000 2.215 147 W HA 0.193 4.812 4.660 -0.067 0.000 0.342 147 W C 0.603 177.134 176.519 0.020 0.000 1.237 147 W CA -0.571 56.732 57.345 -0.070 0.000 1.283 147 W CB 0.224 29.638 29.460 -0.076 0.000 1.131 147 W HN -0.044 nan 8.180 nan 0.000 0.606 148 D N 1.684 122.189 120.400 0.175 0.000 2.671 148 D HA 0.365 4.964 4.640 -0.069 0.000 0.228 148 D C -0.825 175.636 176.300 0.268 0.000 1.102 148 D CA 0.207 54.315 54.000 0.181 0.000 1.044 148 D CB -0.611 40.272 40.800 0.139 0.000 1.113 148 D HN 0.362 nan 8.370 nan 0.000 0.480 149 A N 1.151 124.050 122.820 0.132 0.000 2.684 149 A HA 0.578 4.856 4.320 -0.069 0.000 0.289 149 A C 0.928 178.162 177.584 -0.585 0.000 1.139 149 A CA -0.298 51.636 52.037 -0.171 0.000 0.793 149 A CB 0.516 19.557 19.000 0.068 0.000 1.334 149 A HN 0.487 nan 8.150 nan 0.000 0.408 150 G N 0.930 109.251 108.800 -0.798 0.000 2.225 150 G HA2 -0.231 3.687 3.960 -0.069 0.000 0.267 150 G HA3 -0.231 3.687 3.960 -0.069 0.000 0.267 150 G C 0.159 174.933 174.900 -0.210 0.000 1.024 150 G CA 0.447 45.157 45.100 -0.649 0.000 0.784 150 G HN 1.761 nan 8.290 nan 0.000 0.507 151 F N 0.834 120.653 119.950 -0.218 0.000 2.623 151 F HA 0.351 4.835 4.527 -0.070 0.000 0.383 151 F C 1.616 177.289 175.800 -0.211 0.000 1.077 151 F CA 1.712 59.608 58.000 -0.174 0.000 1.268 151 F CB 0.409 39.321 39.000 -0.146 0.000 1.053 151 F HN 1.112 nan 8.300 nan 0.000 0.571 152 G N 3.878 111.939 108.800 -1.232 0.000 2.234 152 G HA2 -0.312 3.607 3.960 -0.069 0.000 0.260 152 G HA3 -0.312 3.607 3.960 -0.069 0.000 0.260 152 G C 0.632 175.338 174.900 -0.323 0.000 0.987 152 G CA 0.310 44.844 45.100 -0.944 0.000 0.625 152 G HN 0.705 nan 8.290 nan 0.000 0.532 153 K N 0.775 121.053 120.400 -0.204 0.000 2.132 153 K HA 0.618 4.896 4.320 -0.069 0.000 0.240 153 K C 1.161 177.748 176.600 -0.022 0.000 1.036 153 K CA -0.138 56.110 56.287 -0.065 0.000 0.888 153 K CB 0.371 32.867 32.500 -0.008 0.000 1.071 153 K HN 0.628 nan 8.250 nan 0.000 0.502 154 A N 0.131 122.956 122.820 0.008 0.000 2.561 154 A HA 0.339 4.617 4.320 -0.069 0.000 0.234 154 A C 0.957 178.566 177.584 0.041 0.000 1.055 154 A CA 0.950 53.004 52.037 0.028 0.000 0.756 154 A CB -0.706 18.304 19.000 0.017 0.000 0.986 154 A HN 0.873 nan 8.150 nan 0.000 0.505 155 G N -0.415 108.432 108.800 0.079 0.000 2.141 155 G HA2 0.423 4.342 3.960 -0.069 0.000 0.164 155 G HA3 0.423 4.342 3.960 -0.069 0.000 0.164 155 G C 0.047 175.006 174.900 0.098 0.000 1.009 155 G CA 0.356 45.521 45.100 0.108 0.000 0.677 155 G HN 2.544 nan 8.290 nan 0.000 0.508 156 A N -1.263 121.608 122.820 0.086 0.000 2.608 156 A HA 0.930 5.208 4.320 -0.069 0.000 0.292 156 A C -0.321 177.306 177.584 0.070 0.000 1.066 156 A CA 0.521 52.611 52.037 0.090 0.000 0.676 156 A CB 1.113 20.184 19.000 0.118 0.000 1.277 156 A HN 1.722 nan 8.150 nan 0.000 0.413 157 S N -0.321 115.380 115.700 0.001 0.000 2.549 157 S HA 0.566 4.994 4.470 -0.069 0.000 0.297 157 S C 1.006 175.464 174.600 -0.237 0.000 1.115 157 S CA 0.286 58.457 58.200 -0.049 0.000 1.059 157 S CB 1.119 64.309 63.200 -0.016 0.000 1.046 157 S HN 1.792 nan 8.310 nan 0.000 0.506 158 S N 2.202 117.818 115.700 -0.140 0.000 2.577 158 S HA 0.194 4.622 4.470 -0.069 0.000 0.219 158 S C 0.504 175.101 174.600 -0.006 0.000 0.962 158 S CA -0.308 57.812 58.200 -0.133 0.000 0.921 158 S CB -0.004 63.228 63.200 0.053 0.000 0.789 158 S HN 0.534 nan 8.310 nan 0.000 0.497 159 S N 2.492 118.143 115.700 -0.082 0.000 2.422 159 S HA 0.452 4.881 4.470 -0.069 0.000 0.298 159 S C -1.961 172.281 174.600 -0.598 0.000 1.118 159 S CA -1.636 56.421 58.200 -0.238 0.000 1.083 159 S CB 1.044 64.158 63.200 -0.143 0.000 0.971 159 S HN 0.025 nan 8.310 nan 0.000 0.478 160 P HA -0.041 nan 4.420 nan 0.000 0.218 160 P C 0.803 177.769 177.300 -0.557 0.000 1.146 160 P CA 0.966 63.243 63.100 -1.372 0.000 0.813 160 P CB 0.031 31.255 31.700 -0.795 0.000 0.778 161 c N -2.059 116.345 118.600 -0.327 0.000 2.562 161 c HA 0.160 4.688 4.570 -0.069 0.000 0.266 161 c C 1.539 175.556 174.090 -0.121 0.000 1.382 161 c CA -0.083 56.150 56.329 -0.159 0.000 1.742 161 c CB -1.513 40.931 42.510 -0.110 0.000 1.812 161 c HN 0.220 nan 8.230 nan 0.000 0.559 162 S N 0.892 116.513 115.700 -0.131 0.000 2.580 162 S HA 0.075 4.503 4.470 -0.069 0.000 0.274 162 S C 1.179 175.736 174.600 -0.073 0.000 1.329 162 S CA -0.108 58.045 58.200 -0.078 0.000 1.036 162 S CB 0.524 63.696 63.200 -0.048 0.000 0.919 162 S HN 0.418 nan 8.310 nan 0.000 0.515 163 E N 1.941 122.081 120.200 -0.101 0.000 2.338 163 E HA -0.065 4.244 4.350 -0.069 0.000 0.197 163 E C 1.258 177.793 176.600 -0.108 0.000 1.007 163 E CA 1.198 57.501 56.400 -0.161 0.000 0.849 163 E CB -0.162 29.433 29.700 -0.175 0.000 0.774 163 E HN 0.834 nan 8.360 nan 0.000 0.506 164 T N -2.152 112.380 114.554 -0.037 0.000 3.266 164 T HA 0.059 4.367 4.350 -0.069 0.000 0.278 164 T C 0.170 174.899 174.700 0.048 0.000 1.010 164 T CA -0.685 61.420 62.100 0.008 0.000 0.909 164 T CB -0.640 68.237 68.868 0.015 0.000 1.122 164 T HN -0.072 nan 8.240 nan 0.000 0.536 165 Y N 4.355 124.592 120.300 -0.106 0.000 2.717 165 Y HA 0.149 4.658 4.550 -0.069 0.000 0.330 165 Y C 1.327 177.181 175.900 -0.077 0.000 1.217 165 Y CA -0.685 57.315 58.100 -0.166 0.000 1.506 165 Y CB 0.497 38.872 38.460 -0.141 0.000 1.268 165 Y HN 0.507 nan 8.280 nan 0.000 0.561 166 H N 3.283 122.113 119.070 -0.401 0.000 2.551 166 H HA 0.443 4.957 4.556 -0.070 0.000 0.266 166 H C 0.936 175.996 175.328 -0.447 0.000 0.964 166 H CA -0.295 55.538 56.048 -0.360 0.000 1.180 166 H CB -0.322 29.204 29.762 -0.393 0.000 1.408 166 H HN 0.886 nan 8.280 nan 0.000 0.563 167 G N 0.756 108.953 108.800 -1.005 0.000 2.612 167 G HA2 -0.237 3.682 3.960 -0.069 0.000 0.686 167 G HA3 -0.237 3.682 3.960 -0.069 0.000 0.686 167 G C 0.648 175.521 174.900 -0.044 0.000 1.274 167 G CA -0.304 44.424 45.100 -0.620 0.000 0.849 167 G HN 0.523 nan 8.290 nan 0.000 0.595 168 K N -0.717 119.647 120.400 -0.060 0.000 2.097 168 K HA 0.072 4.350 4.320 -0.069 0.000 0.206 168 K C 0.978 177.691 176.600 0.187 0.000 1.049 168 K CA 2.003 58.344 56.287 0.091 0.000 0.933 168 K CB -0.051 32.454 32.500 0.008 0.000 0.717 168 K HN 1.420 nan 8.250 nan 0.000 0.442 169 Y N -2.649 117.652 120.300 0.002 0.000 2.656 169 Y HA 0.601 5.109 4.550 -0.070 0.000 0.334 169 Y C -1.041 174.313 175.900 -0.910 0.000 1.179 169 Y CA -1.825 56.047 58.100 -0.379 0.000 1.050 169 Y CB 0.667 38.985 38.460 -0.237 0.000 1.308 169 Y HN 0.016 nan 8.280 nan 0.000 0.456 170 A N 2.239 124.217 122.820 -1.403 0.000 2.565 170 A HA 0.244 4.522 4.320 -0.069 0.000 0.237 170 A C 0.602 177.922 177.584 -0.440 0.000 1.053 170 A CA 0.589 51.966 52.037 -1.099 0.000 0.755 170 A CB -0.683 17.846 19.000 -0.785 0.000 0.980 170 A HN 1.005 nan 8.150 nan 0.000 0.506 171 N N 0.499 118.940 118.700 -0.431 0.000 2.741 171 N HA -0.226 4.472 4.740 -0.069 0.000 0.251 171 N C 1.164 176.509 175.510 -0.274 0.000 1.112 171 N CA 1.375 54.195 53.050 -0.384 0.000 0.750 171 N CB -1.759 36.535 38.487 -0.323 0.000 1.119 171 N HN 1.086 nan 8.380 nan 0.000 0.561 172 S N -1.138 114.335 115.700 -0.379 0.000 2.423 172 S HA -0.086 4.343 4.470 -0.069 0.000 0.231 172 S C 0.605 175.046 174.600 -0.265 0.000 1.014 172 S CA 0.554 58.464 58.200 -0.482 0.000 0.965 172 S CB 0.249 62.885 63.200 -0.940 0.000 0.785 172 S HN 0.204 nan 8.310 nan 0.000 0.495 173 E N 1.611 121.664 120.200 -0.244 0.000 2.223 173 E HA 0.200 4.509 4.350 -0.069 0.000 0.282 173 E C 0.954 177.473 176.600 -0.136 0.000 1.046 173 E CA -0.147 56.160 56.400 -0.154 0.000 0.857 173 E CB 1.607 31.221 29.700 -0.143 0.000 1.055 173 E HN 0.110 nan 8.360 nan 0.000 0.409 174 V N 3.808 123.695 119.914 -0.045 0.000 2.568 174 V HA -0.299 3.780 4.120 -0.069 0.000 0.253 174 V C 1.345 177.408 176.094 -0.052 0.000 1.072 174 V CA 2.064 64.344 62.300 -0.033 0.000 1.084 174 V CB -0.032 31.809 31.823 0.030 0.000 0.676 174 V HN 0.544 nan 8.190 nan 0.000 0.469 175 E N -0.349 119.831 120.200 -0.033 0.000 2.204 175 E HA -0.124 4.184 4.350 -0.069 0.000 0.194 175 E C 2.004 178.544 176.600 -0.101 0.000 0.989 175 E CA 1.458 57.850 56.400 -0.013 0.000 0.824 175 E CB -0.198 29.530 29.700 0.047 0.000 0.756 175 E HN 0.571 nan 8.360 nan 0.000 0.477 176 V N 0.400 120.156 119.914 -0.264 0.000 2.426 176 V HA -0.114 3.965 4.120 -0.069 0.000 0.242 176 V C 2.086 177.810 176.094 -0.616 0.000 1.036 176 V CA 1.198 63.125 62.300 -0.623 0.000 1.044 176 V CB -0.280 30.984 31.823 -0.932 0.000 0.688 176 V HN 0.084 nan 8.190 nan 0.000 0.462 177 K N 1.112 121.265 120.400 -0.411 0.000 2.103 177 K HA -0.131 4.147 4.320 -0.069 0.000 0.207 177 K C 2.255 178.744 176.600 -0.185 0.000 1.048 177 K CA 1.841 57.948 56.287 -0.301 0.000 0.930 177 K CB -0.687 31.706 32.500 -0.179 0.000 0.716 177 K HN 0.401 nan 8.250 nan 0.000 0.444 178 S N 0.274 115.902 115.700 -0.120 0.000 2.383 178 S HA -0.077 4.351 4.470 -0.069 0.000 0.229 178 S C 1.852 176.456 174.600 0.006 0.000 1.030 178 S CA 1.443 59.629 58.200 -0.023 0.000 1.002 178 S CB -0.284 62.918 63.200 0.003 0.000 0.829 178 S HN 0.293 nan 8.310 nan 0.000 0.467 179 I N 0.672 121.200 120.570 -0.070 0.000 2.333 179 I HA -0.094 4.035 4.170 -0.069 0.000 0.246 179 I C 2.173 178.225 176.117 -0.108 0.000 1.106 179 I CA 0.645 61.900 61.300 -0.075 0.000 1.411 179 I CB -0.482 37.507 38.000 -0.018 0.000 1.082 179 I HN 0.129 nan 8.210 nan 0.000 0.420 180 V N 1.166 120.917 119.914 -0.272 0.000 2.255 180 V HA -0.333 3.745 4.120 -0.069 0.000 0.247 180 V C 2.145 178.252 176.094 0.022 0.000 1.051 180 V CA 2.202 64.338 62.300 -0.272 0.000 1.018 180 V CB -0.679 30.862 31.823 -0.470 0.000 0.641 180 V HN 0.401 nan 8.190 nan 0.000 0.445 181 D N -0.720 119.687 120.400 0.013 0.000 2.123 181 D HA -0.199 4.399 4.640 -0.069 0.000 0.196 181 D C 1.870 178.260 176.300 0.151 0.000 0.992 181 D CA 1.442 55.492 54.000 0.082 0.000 0.833 181 D CB -0.367 40.475 40.800 0.071 0.000 0.954 181 D HN 0.456 nan 8.370 nan 0.000 0.455 182 F N 1.215 121.187 119.950 0.037 0.000 2.102 182 F HA -0.191 4.292 4.527 -0.073 0.000 0.298 182 F C 2.252 178.135 175.800 0.138 0.000 1.105 182 F CA 1.004 59.057 58.000 0.088 0.000 1.239 182 F CB -0.308 38.740 39.000 0.081 0.000 0.991 182 F HN -0.211 nan 8.300 nan 0.000 0.474 183 V N 0.538 120.522 119.914 0.117 0.000 2.427 183 V HA -0.284 3.795 4.120 -0.069 0.000 0.248 183 V C 2.383 178.588 176.094 0.184 0.000 1.051 183 V CA 2.043 64.390 62.300 0.078 0.000 1.048 183 V CB -0.639 31.192 31.823 0.012 0.000 0.666 183 V HN 0.269 nan 8.190 nan 0.000 0.456 184 K N -0.361 120.150 120.400 0.184 0.000 2.057 184 K HA -0.170 4.109 4.320 -0.069 0.000 0.206 184 K C 1.943 178.593 176.600 0.083 0.000 1.050 184 K CA 1.616 57.992 56.287 0.147 0.000 0.935 184 K CB -0.274 32.322 32.500 0.160 0.000 0.715 184 K HN 0.410 nan 8.250 nan 0.000 0.439 185 D N -0.159 120.267 120.400 0.044 0.000 2.117 185 D HA -0.177 4.421 4.640 -0.069 0.000 0.197 185 D C 1.848 178.122 176.300 -0.042 0.000 0.987 185 D CA 1.050 55.045 54.000 -0.008 0.000 0.829 185 D CB -0.235 40.549 40.800 -0.027 0.000 0.961 185 D HN 0.255 nan 8.370 nan 0.000 0.460 186 H N 0.310 119.269 119.070 -0.185 0.000 2.321 186 H HA -0.103 4.410 4.556 -0.071 0.000 0.300 186 H C 1.492 176.762 175.328 -0.096 0.000 1.087 186 H CA 2.128 58.050 56.048 -0.211 0.000 1.319 186 H CB -0.201 29.391 29.762 -0.282 0.000 1.379 186 H HN 0.252 nan 8.280 nan 0.000 0.501 187 G N 0.772 109.703 108.800 0.218 0.000 2.186 187 G HA2 -0.335 3.583 3.960 -0.069 0.000 0.266 187 G HA3 -0.335 3.583 3.960 -0.069 0.000 0.266 187 G C 0.582 175.582 174.900 0.167 0.000 0.982 187 G CA 0.909 46.098 45.100 0.147 0.000 0.670 187 G HN 0.570 nan 8.290 nan 0.000 0.533 188 N N -0.742 118.156 118.700 0.329 0.000 2.517 188 N HA 0.369 5.067 4.740 -0.069 0.000 0.285 188 N C -0.398 175.150 175.510 0.064 0.000 1.528 188 N CA -0.588 52.563 53.050 0.169 0.000 0.892 188 N CB 0.088 38.623 38.487 0.081 0.000 1.356 188 N HN 0.145 nan 8.380 nan 0.000 0.495 189 F N 0.700 120.731 119.950 0.135 0.000 2.412 189 F HA 0.341 4.824 4.527 -0.073 0.000 0.348 189 F C 1.665 177.562 175.800 0.162 0.000 1.102 189 F CA -0.197 57.875 58.000 0.120 0.000 1.196 189 F CB 1.357 40.429 39.000 0.119 0.000 1.144 189 F HN -0.140 nan 8.300 nan 0.000 0.541 190 K N 1.859 122.488 120.400 0.382 0.000 2.399 190 K HA 0.424 4.703 4.320 -0.069 0.000 0.196 190 K C -0.062 176.812 176.600 0.458 0.000 1.103 190 K CA 0.283 56.776 56.287 0.344 0.000 0.986 190 K CB 0.684 33.367 32.500 0.306 0.000 0.952 190 K HN 0.508 nan 8.250 nan 0.000 0.541 191 A N 0.808 123.942 122.820 0.524 0.000 2.475 191 A HA 0.727 5.006 4.320 -0.069 0.000 0.301 191 A C -1.808 176.163 177.584 0.645 0.000 1.059 191 A CA -0.569 51.812 52.037 0.573 0.000 0.710 191 A CB 1.244 20.551 19.000 0.512 0.000 1.288 191 A HN 0.102 nan 8.150 nan 0.000 0.408 192 F N 2.431 122.648 119.950 0.446 0.000 2.671 192 F HA 0.639 5.123 4.527 -0.072 0.000 0.332 192 F C -1.967 174.126 175.800 0.488 0.000 1.189 192 F CA -0.733 57.545 58.000 0.463 0.000 0.988 192 F CB 1.351 40.513 39.000 0.270 0.000 1.258 192 F HN 0.361 nan 8.300 nan 0.000 0.471 193 L N 4.427 125.891 121.223 0.401 0.000 2.341 193 L HA 0.598 4.896 4.340 -0.069 0.000 0.278 193 L C -0.395 176.665 176.870 0.316 0.000 1.005 193 L CA -0.641 54.475 54.840 0.460 0.000 0.818 193 L CB 1.950 44.286 42.059 0.460 0.000 1.259 193 L HN 0.494 nan 8.230 nan 0.000 0.418 194 S N 4.070 120.034 115.700 0.440 0.000 2.478 194 S HA 0.691 5.119 4.470 -0.069 0.000 0.312 194 S C -0.451 174.442 174.600 0.488 0.000 1.094 194 S CA -0.522 57.916 58.200 0.396 0.000 1.081 194 S CB 1.284 64.767 63.200 0.471 0.000 1.007 194 S HN 0.253 nan 8.310 nan 0.000 0.475 195 I N 4.199 124.963 120.570 0.324 0.000 2.359 195 I HA 0.462 4.590 4.170 -0.069 0.000 0.294 195 I C 0.569 176.819 176.117 0.221 0.000 0.987 195 I CA -0.214 61.281 61.300 0.325 0.000 1.225 195 I CB 0.354 38.442 38.000 0.147 0.000 1.366 195 I HN 0.653 nan 8.210 nan 0.000 0.466 196 H N 3.091 122.330 119.070 0.280 0.000 2.931 196 H HA 0.695 5.209 4.556 -0.071 0.000 0.331 196 H C -0.570 174.940 175.328 0.303 0.000 1.273 196 H CA -0.684 55.533 56.048 0.282 0.000 1.171 196 H CB 2.585 32.516 29.762 0.281 0.000 1.898 196 H HN 0.628 nan 8.280 nan 0.000 0.562 197 S N 0.072 116.065 115.700 0.489 0.000 2.547 197 S HA 0.488 4.917 4.470 -0.069 0.000 0.270 197 S C -1.659 173.244 174.600 0.504 0.000 1.150 197 S CA -0.894 57.568 58.200 0.436 0.000 0.850 197 S CB 1.733 65.190 63.200 0.428 0.000 1.118 197 S HN 0.622 nan 8.310 nan 0.000 0.461 198 Y N -0.765 119.628 120.300 0.155 0.000 2.659 198 Y HA 0.937 5.445 4.550 -0.070 0.000 0.333 198 Y C 0.681 176.572 175.900 -0.016 0.000 1.064 198 Y CA -0.854 57.266 58.100 0.033 0.000 1.141 198 Y CB 1.359 39.759 38.460 -0.099 0.000 1.316 198 Y HN 0.798 nan 8.280 nan 0.000 0.509 199 S N -1.571 114.098 115.700 -0.051 0.000 4.424 199 S HA -0.115 4.314 4.470 -0.069 0.000 0.062 199 S C -0.632 173.854 174.600 -0.190 0.000 0.840 199 S CA 0.069 58.172 58.200 -0.162 0.000 1.089 199 S CB -0.846 62.217 63.200 -0.229 0.000 0.540 199 S HN 0.796 nan 8.310 nan 0.000 0.778 200 Q N 0.544 120.162 119.800 -0.303 0.000 2.455 200 Q HA -0.156 4.142 4.340 -0.069 0.000 0.343 200 Q C -1.072 174.457 176.000 -0.784 0.000 1.458 200 Q CA 0.885 56.130 55.803 -0.929 0.000 0.923 200 Q CB -1.416 26.899 28.738 -0.705 0.000 1.149 200 Q HN 0.621 nan 8.270 nan 0.000 0.357 201 L N 0.827 121.844 121.223 -0.344 0.000 2.393 201 L HA 0.735 5.033 4.340 -0.069 0.000 0.260 201 L C -0.913 176.108 176.870 0.251 0.000 1.002 201 L CA -1.231 53.631 54.840 0.037 0.000 0.818 201 L CB 1.658 43.712 42.059 -0.007 0.000 1.369 201 L HN 0.182 nan 8.230 nan 0.000 0.412 202 L N 3.448 124.794 121.223 0.206 0.000 2.372 202 L HA 0.636 4.934 4.340 -0.069 0.000 0.273 202 L C -1.284 175.642 176.870 0.094 0.000 0.989 202 L CA -0.030 54.805 54.840 -0.008 0.000 0.841 202 L CB 1.280 43.238 42.059 -0.169 0.000 1.225 202 L HN 0.393 nan 8.230 nan 0.000 0.414 203 L N 5.170 126.447 121.223 0.090 0.000 2.333 203 L HA 0.661 4.959 4.340 -0.069 0.000 0.269 203 L C -0.947 176.016 176.870 0.155 0.000 1.010 203 L CA -0.963 53.896 54.840 0.033 0.000 0.818 203 L CB 1.784 43.820 42.059 -0.039 0.000 1.306 203 L HN 0.618 nan 8.230 nan 0.000 0.430 204 Y N -0.255 120.070 120.300 0.041 0.000 2.633 204 Y HA 0.783 5.293 4.550 -0.068 0.000 0.339 204 Y C -2.874 172.886 175.900 -0.233 0.000 1.045 204 Y CA -3.655 54.344 58.100 -0.168 0.000 1.098 204 Y CB 0.032 38.326 38.460 -0.276 0.000 1.296 204 Y HN 0.269 nan 8.280 nan 0.000 0.494 205 P HA 0.078 nan 4.420 nan 0.000 0.269 205 P C -1.350 175.724 177.300 -0.377 0.000 1.217 205 P CA 0.509 63.379 63.100 -0.383 0.000 0.783 205 P CB 0.303 31.491 31.700 -0.853 0.000 0.898 206 Y N -0.767 119.409 120.300 -0.205 0.000 2.602 206 Y HA 0.568 5.079 4.550 -0.066 0.000 0.330 206 Y C 1.699 177.495 175.900 -0.174 0.000 1.114 206 Y CA -0.057 57.917 58.100 -0.209 0.000 1.182 206 Y CB 0.933 39.169 38.460 -0.373 0.000 1.305 206 Y HN 0.412 nan 8.280 nan 0.000 0.502 207 G N -0.890 107.979 108.800 0.115 0.000 2.747 207 G HA2 -0.111 3.807 3.960 -0.069 0.000 0.202 207 G HA3 -0.111 3.807 3.960 -0.069 0.000 0.202 207 G C 0.927 175.851 174.900 0.040 0.000 1.090 207 G CA 0.251 45.383 45.100 0.053 0.000 0.779 207 G HN 0.736 nan 8.290 nan 0.000 0.535 208 Y N 0.567 120.867 120.300 0.000 0.000 2.517 208 Y HA 0.455 4.963 4.550 -0.071 0.000 0.281 208 Y C 0.710 176.551 175.900 -0.100 0.000 1.125 208 Y CA 0.431 58.498 58.100 -0.055 0.000 1.283 208 Y CB -0.112 38.317 38.460 -0.051 0.000 1.042 208 Y HN 0.026 nan 8.280 nan 0.000 0.547 209 T N -0.139 114.028 114.554 -0.646 0.000 2.903 209 T HA 0.291 4.599 4.350 -0.069 0.000 0.299 209 T C 0.803 175.330 174.700 -0.288 0.000 1.093 209 T CA -0.039 61.755 62.100 -0.512 0.000 1.002 209 T CB 1.543 69.917 68.868 -0.824 0.000 1.127 209 T HN 0.278 nan 8.240 nan 0.000 0.488 210 T N 0.632 115.075 114.554 -0.186 0.000 3.113 210 T HA 0.119 4.427 4.350 -0.069 0.000 0.256 210 T C 0.888 175.542 174.700 -0.076 0.000 1.131 210 T CA 0.199 62.229 62.100 -0.116 0.000 1.074 210 T CB -0.206 68.606 68.868 -0.094 0.000 0.944 210 T HN 0.667 nan 8.240 nan 0.000 0.516 211 Q N 1.808 121.553 119.800 -0.091 0.000 2.315 211 Q HA 0.151 4.450 4.340 -0.069 0.000 0.289 211 Q C -0.824 175.215 176.000 0.065 0.000 1.044 211 Q CA -0.051 55.740 55.803 -0.020 0.000 0.920 211 Q CB 0.370 29.083 28.738 -0.042 0.000 1.214 211 Q HN 0.291 nan 8.270 nan 0.000 0.392 212 S N 4.370 120.093 115.700 0.038 0.000 2.545 212 S HA 0.297 4.725 4.470 -0.069 0.000 0.275 212 S C 0.232 174.834 174.600 0.003 0.000 1.299 212 S CA -0.733 57.476 58.200 0.015 0.000 1.048 212 S CB 0.297 63.500 63.200 0.004 0.000 0.938 212 S HN 0.608 nan 8.310 nan 0.000 0.496 213 I N 1.628 122.119 120.570 -0.132 0.000 2.696 213 I HA 0.264 4.392 4.170 -0.069 0.000 0.284 213 I C -1.453 174.622 176.117 -0.070 0.000 1.129 213 I CA -1.753 59.419 61.300 -0.212 0.000 1.410 213 I CB 0.277 37.867 38.000 -0.682 0.000 1.399 213 I HN 0.392 nan 8.210 nan 0.000 0.579 214 P HA -0.108 nan 4.420 nan 0.000 0.225 214 P C 0.310 177.608 177.300 -0.004 0.000 1.148 214 P CA 1.155 64.269 63.100 0.024 0.000 0.779 214 P CB 0.072 31.801 31.700 0.049 0.000 0.780 215 D N -0.200 120.192 120.400 -0.013 0.000 2.427 215 D HA 0.031 4.629 4.640 -0.069 0.000 0.224 215 D C 1.659 177.871 176.300 -0.147 0.000 1.157 215 D CA -0.073 53.893 54.000 -0.056 0.000 0.828 215 D CB 0.290 41.074 40.800 -0.026 0.000 0.974 215 D HN 0.253 nan 8.370 nan 0.000 0.498 216 K N 0.862 121.167 120.400 -0.159 0.000 2.074 216 K HA -0.158 4.120 4.320 -0.069 0.000 0.209 216 K C 1.654 178.146 176.600 -0.180 0.000 1.048 216 K CA 1.416 57.574 56.287 -0.215 0.000 0.926 216 K CB 0.137 32.585 32.500 -0.087 0.000 0.713 216 K HN -0.113 nan 8.250 nan 0.000 0.444 217 T N 0.792 115.295 114.554 -0.085 0.000 2.652 217 T HA -0.215 4.093 4.350 -0.069 0.000 0.267 217 T C 1.673 176.342 174.700 -0.053 0.000 1.039 217 T CA 1.858 63.930 62.100 -0.046 0.000 1.153 217 T CB -0.276 68.583 68.868 -0.015 0.000 0.863 217 T HN 0.480 nan 8.240 nan 0.000 0.428 218 E N 0.631 120.804 120.200 -0.045 0.000 2.031 218 E HA -0.101 4.207 4.350 -0.069 0.000 0.193 218 E C 2.234 178.822 176.600 -0.021 0.000 0.994 218 E CA 0.930 57.329 56.400 -0.003 0.000 0.800 218 E CB -0.241 29.490 29.700 0.051 0.000 0.752 218 E HN 0.412 nan 8.360 nan 0.000 0.447 219 L N 0.813 121.975 121.223 -0.101 0.000 2.131 219 L HA -0.176 4.122 4.340 -0.069 0.000 0.210 219 L C 2.494 179.258 176.870 -0.177 0.000 1.092 219 L CA 1.298 56.083 54.840 -0.091 0.000 0.759 219 L CB -0.599 41.197 42.059 -0.439 0.000 0.903 219 L HN 0.274 nan 8.230 nan 0.000 0.435 220 N N 0.024 118.542 118.700 -0.303 0.000 2.142 220 N HA -0.254 4.445 4.740 -0.069 0.000 0.186 220 N C 1.895 177.413 175.510 0.013 0.000 1.023 220 N CA 1.162 54.186 53.050 -0.044 0.000 0.852 220 N CB 0.047 38.567 38.487 0.055 0.000 0.998 220 N HN 0.153 nan 8.380 nan 0.000 0.424 221 Q N -0.069 119.704 119.800 -0.044 0.000 2.123 221 Q HA 0.036 4.334 4.340 -0.069 0.000 0.199 221 Q C 1.745 177.626 176.000 -0.198 0.000 0.966 221 Q CA 1.138 56.893 55.803 -0.080 0.000 0.845 221 Q CB -0.310 28.403 28.738 -0.042 0.000 0.907 221 Q HN 0.253 nan 8.270 nan 0.000 0.439 222 V N 0.792 120.565 119.914 -0.236 0.000 2.343 222 V HA -0.247 3.831 4.120 -0.069 0.000 0.247 222 V C 2.294 178.138 176.094 -0.417 0.000 1.051 222 V CA 1.753 63.792 62.300 -0.433 0.000 1.036 222 V CB -1.296 30.330 31.823 -0.329 0.000 0.654 222 V HN 0.503 nan 8.190 nan 0.000 0.451 223 A N -0.192 122.432 122.820 -0.326 0.000 1.902 223 A HA -0.258 4.020 4.320 -0.069 0.000 0.217 223 A C 2.353 179.521 177.584 -0.693 0.000 1.181 223 A CA 2.129 53.911 52.037 -0.424 0.000 0.623 223 A CB -0.500 18.473 19.000 -0.045 0.000 0.818 223 A HN 0.517 nan 8.150 nan 0.000 0.443 224 K N -0.137 119.782 120.400 -0.802 0.000 2.063 224 K HA -0.132 4.147 4.320 -0.069 0.000 0.208 224 K C 2.150 178.512 176.600 -0.397 0.000 1.048 224 K CA 1.702 57.506 56.287 -0.804 0.000 0.928 224 K CB -0.171 32.110 32.500 -0.364 0.000 0.713 224 K HN 0.444 nan 8.250 nan 0.000 0.442 225 S N 0.404 115.925 115.700 -0.298 0.000 2.368 225 S HA -0.079 4.349 4.470 -0.069 0.000 0.224 225 S C 2.006 176.492 174.600 -0.191 0.000 1.029 225 S CA 1.022 59.111 58.200 -0.185 0.000 0.988 225 S CB -0.153 62.976 63.200 -0.117 0.000 0.838 225 S HN 0.516 nan 8.310 nan 0.000 0.462 226 A N 1.106 123.770 122.820 -0.260 0.000 1.902 226 A HA -0.024 4.255 4.320 -0.069 0.000 0.217 226 A C 2.307 179.766 177.584 -0.208 0.000 1.181 226 A CA 1.312 53.215 52.037 -0.223 0.000 0.623 226 A CB -0.839 17.996 19.000 -0.276 0.000 0.818 226 A HN 0.335 nan 8.150 nan 0.000 0.443 227 V N -0.252 119.507 119.914 -0.257 0.000 2.427 227 V HA -0.220 3.858 4.120 -0.069 0.000 0.248 227 V C 3.014 179.041 176.094 -0.111 0.000 1.051 227 V CA 1.826 64.010 62.300 -0.194 0.000 1.048 227 V CB -1.005 30.734 31.823 -0.140 0.000 0.666 227 V HN 0.615 nan 8.190 nan 0.000 0.456 228 A N -0.147 122.607 122.820 -0.110 0.000 1.930 228 A HA -0.058 4.220 4.320 -0.069 0.000 0.217 228 A C 2.411 179.958 177.584 -0.063 0.000 1.175 228 A CA 1.879 53.880 52.037 -0.060 0.000 0.627 228 A CB -0.665 18.300 19.000 -0.058 0.000 0.815 228 A HN 0.546 nan 8.150 nan 0.000 0.443 229 A N -0.302 122.464 122.820 -0.089 0.000 1.898 229 A HA -0.046 4.232 4.320 -0.069 0.000 0.216 229 A C 2.210 179.744 177.584 -0.082 0.000 1.181 229 A CA 1.468 53.452 52.037 -0.089 0.000 0.620 229 A CB -0.639 18.294 19.000 -0.112 0.000 0.819 229 A HN 0.605 nan 8.150 nan 0.000 0.442 230 L N -0.533 120.633 121.223 -0.094 0.000 2.046 230 L HA -0.171 4.128 4.340 -0.069 0.000 0.208 230 L C 2.486 179.342 176.870 -0.023 0.000 1.077 230 L CA 2.232 57.025 54.840 -0.078 0.000 0.747 230 L CB -0.247 41.704 42.059 -0.180 0.000 0.896 230 L HN 0.466 nan 8.230 nan 0.000 0.432 231 K N -0.418 119.975 120.400 -0.011 0.000 2.283 231 K HA -0.155 4.123 4.320 -0.069 0.000 0.202 231 K C 2.116 178.721 176.600 0.009 0.000 1.048 231 K CA 1.235 57.546 56.287 0.040 0.000 0.948 231 K CB -0.043 32.490 32.500 0.055 0.000 0.742 231 K HN 0.534 nan 8.250 nan 0.000 0.458 232 S N 0.310 115.993 115.700 -0.030 0.000 2.469 232 S HA -0.115 4.313 4.470 -0.069 0.000 0.238 232 S C 1.809 176.343 174.600 -0.111 0.000 0.998 232 S CA 0.720 58.888 58.200 -0.054 0.000 0.957 232 S CB -0.232 62.934 63.200 -0.058 0.000 0.764 232 S HN 0.319 nan 8.310 nan 0.000 0.514 233 L N -1.557 119.563 121.223 -0.171 0.000 2.145 233 L HA 0.201 4.499 4.340 -0.069 0.000 0.201 233 L C 1.508 178.001 176.870 -0.629 0.000 1.075 233 L CA 1.027 55.604 54.840 -0.439 0.000 0.773 233 L CB -0.094 41.625 42.059 -0.567 0.000 0.936 233 L HN 0.334 nan 8.230 nan 0.000 0.451 234 Y N -1.304 119.018 120.300 0.036 0.000 2.563 234 Y HA 0.357 4.866 4.550 -0.069 0.000 0.250 234 Y C 1.361 177.290 175.900 0.049 0.000 1.126 234 Y CA 0.125 58.249 58.100 0.040 0.000 1.231 234 Y CB 0.749 39.233 38.460 0.041 0.000 1.288 234 Y HN 0.175 nan 8.280 nan 0.000 0.537 235 G N 0.526 109.411 108.800 0.142 0.000 2.143 235 G HA2 -0.277 3.641 3.960 -0.069 0.000 0.249 235 G HA3 -0.277 3.641 3.960 -0.069 0.000 0.249 235 G C 0.127 175.116 174.900 0.149 0.000 0.981 235 G CA 0.282 45.454 45.100 0.120 0.000 0.665 235 G HN 0.217 nan 8.290 nan 0.000 0.528 236 T N 1.917 116.589 114.554 0.197 0.000 2.817 236 T HA 0.448 4.757 4.350 -0.069 0.000 0.295 236 T C 0.632 175.493 174.700 0.268 0.000 0.958 236 T CA 0.795 63.036 62.100 0.234 0.000 1.157 236 T CB 1.115 70.167 68.868 0.306 0.000 0.898 236 T HN 0.331 nan 8.240 nan 0.000 0.536 237 S N 3.049 118.885 115.700 0.227 0.000 2.457 237 S HA 0.477 4.905 4.470 -0.069 0.000 0.289 237 S C -0.801 173.969 174.600 0.283 0.000 1.163 237 S CA -0.652 57.686 58.200 0.230 0.000 1.078 237 S CB 0.300 63.582 63.200 0.137 0.000 0.987 237 S HN 0.529 nan 8.310 nan 0.000 0.482 238 Y N 1.591 121.953 120.300 0.104 0.000 2.509 238 Y HA 0.495 5.006 4.550 -0.063 0.000 0.341 238 Y C 0.538 176.521 175.900 0.138 0.000 1.038 238 Y CA -0.907 57.262 58.100 0.114 0.000 1.089 238 Y CB 1.364 39.894 38.460 0.118 0.000 1.241 238 Y HN 0.468 nan 8.280 nan 0.000 0.468 239 K N 1.745 122.286 120.400 0.235 0.000 2.221 239 K HA 0.569 4.847 4.320 -0.069 0.000 0.243 239 K C -1.724 175.019 176.600 0.239 0.000 0.968 239 K CA -0.916 55.463 56.287 0.153 0.000 0.846 239 K CB 2.209 34.712 32.500 0.006 0.000 1.141 239 K HN 0.602 nan 8.250 nan 0.000 0.434 240 Y N -2.552 117.775 120.300 0.044 0.000 2.597 240 Y HA 0.776 5.288 4.550 -0.063 0.000 0.340 240 Y C -0.276 175.611 175.900 -0.020 0.000 1.097 240 Y CA -0.987 57.131 58.100 0.031 0.000 1.037 240 Y CB 1.698 40.209 38.460 0.085 0.000 1.305 240 Y HN 0.751 nan 8.280 nan 0.000 0.463 241 G N 0.284 109.034 108.800 -0.084 0.000 2.356 241 G HA2 0.436 4.355 3.960 -0.069 0.000 0.288 241 G HA3 0.436 4.355 3.960 -0.069 0.000 0.288 241 G C -1.289 173.013 174.900 -0.997 0.000 1.302 241 G CA -0.571 44.278 45.100 -0.418 0.000 0.887 241 G HN 1.345 nan 8.290 nan 0.000 0.521 242 S N -0.811 114.330 115.700 -0.932 0.000 2.593 242 S HA 0.452 4.880 4.470 -0.069 0.000 0.269 242 S C 1.670 176.048 174.600 -0.369 0.000 1.334 242 S CA 0.071 57.831 58.200 -0.733 0.000 1.015 242 S CB 0.935 63.926 63.200 -0.349 0.000 0.912 242 S HN 0.689 nan 8.310 nan 0.000 0.541 243 I N 1.274 121.695 120.570 -0.248 0.000 2.127 243 I HA -0.170 3.958 4.170 -0.069 0.000 0.241 243 I C 2.406 178.463 176.117 -0.099 0.000 1.075 243 I CA 1.563 62.786 61.300 -0.129 0.000 1.334 243 I CB -0.367 37.597 38.000 -0.060 0.000 1.040 243 I HN 0.720 nan 8.210 nan 0.000 0.405 244 I N 0.687 121.194 120.570 -0.104 0.000 2.286 244 I HA -0.299 3.829 4.170 -0.069 0.000 0.248 244 I C 2.578 178.634 176.117 -0.102 0.000 1.115 244 I CA 1.970 63.205 61.300 -0.109 0.000 1.392 244 I CB -0.039 37.884 38.000 -0.128 0.000 1.065 244 I HN 0.411 nan 8.210 nan 0.000 0.418 245 T N -4.049 110.438 114.554 -0.112 0.000 3.054 245 T HA 0.010 4.318 4.350 -0.069 0.000 0.259 245 T C 1.534 176.183 174.700 -0.085 0.000 1.092 245 T CA 1.120 63.164 62.100 -0.093 0.000 1.121 245 T CB -0.231 68.579 68.868 -0.098 0.000 0.912 245 T HN 0.217 nan 8.240 nan 0.000 0.489 246 T N 1.240 115.732 114.554 -0.103 0.000 2.983 246 T HA 0.405 4.713 4.350 -0.069 0.000 0.250 246 T C 1.509 176.181 174.700 -0.047 0.000 1.037 246 T CA 0.427 62.472 62.100 -0.092 0.000 1.142 246 T CB 0.027 68.821 68.868 -0.124 0.000 0.876 246 T HN 0.341 nan 8.240 nan 0.000 0.455 247 I N -2.122 118.434 120.570 -0.024 0.000 5.513 247 I HA 0.403 4.531 4.170 -0.069 0.000 0.233 247 I C -0.081 176.118 176.117 0.136 0.000 0.920 247 I CA -0.515 60.801 61.300 0.027 0.000 1.843 247 I CB 0.435 38.447 38.000 0.019 0.000 1.466 247 I HN 0.083 nan 8.210 nan 0.000 0.469 248 Y N 0.076 120.349 120.300 -0.045 0.000 2.750 248 Y HA 0.256 4.764 4.550 -0.070 0.000 0.335 248 Y C -0.798 175.091 175.900 -0.020 0.000 1.252 248 Y CA -1.078 57.002 58.100 -0.032 0.000 1.064 248 Y CB 1.033 39.477 38.460 -0.025 0.000 1.321 248 Y HN 0.183 nan 8.280 nan 0.000 0.451 249 Q N 2.213 121.687 119.800 -0.543 0.000 2.337 249 Q HA 0.575 4.873 4.340 -0.069 0.000 0.270 249 Q C -1.463 174.528 176.000 -0.016 0.000 1.002 249 Q CA 0.406 56.037 55.803 -0.286 0.000 0.888 249 Q CB 0.467 28.961 28.738 -0.406 0.000 1.222 249 Q HN 0.728 nan 8.270 nan 0.000 0.400 250 A N 3.239 126.083 122.820 0.040 0.000 2.429 250 A HA 0.519 4.798 4.320 -0.069 0.000 0.289 250 A C -0.871 176.788 177.584 0.125 0.000 1.043 250 A CA -0.527 51.569 52.037 0.099 0.000 0.722 250 A CB 1.490 20.553 19.000 0.105 0.000 1.243 250 A HN 0.813 nan 8.150 nan 0.000 0.415 251 S N 1.040 116.809 115.700 0.115 0.000 2.690 251 S HA 0.725 5.154 4.470 -0.069 0.000 0.291 251 S C 0.963 175.630 174.600 0.112 0.000 1.138 251 S CA 0.140 58.407 58.200 0.112 0.000 1.013 251 S CB 1.347 64.562 63.200 0.024 0.000 1.053 251 S HN 2.615 nan 8.310 nan 0.000 0.539 252 G N 0.078 108.943 108.800 0.108 0.000 2.198 252 G HA2 -0.066 3.852 3.960 -0.069 0.000 0.260 252 G HA3 -0.066 3.852 3.960 -0.069 0.000 0.260 252 G C 0.470 175.548 174.900 0.296 0.000 1.025 252 G CA -0.062 45.176 45.100 0.231 0.000 0.769 252 G HN 1.330 nan 8.290 nan 0.000 0.507 253 G N -0.453 108.460 108.800 0.188 0.000 2.503 253 G HA2 0.583 4.501 3.960 -0.069 0.000 0.257 253 G HA3 0.583 4.501 3.960 -0.069 0.000 0.257 253 G C 1.218 176.007 174.900 -0.185 0.000 1.214 253 G CA 0.803 45.942 45.100 0.065 0.000 0.839 253 G HN 1.283 nan 8.290 nan 0.000 0.559 254 S N 1.400 116.738 115.700 -0.604 0.000 2.368 254 S HA -0.191 4.238 4.470 -0.069 0.000 0.224 254 S C 2.303 176.625 174.600 -0.463 0.000 1.029 254 S CA 1.428 58.934 58.200 -1.156 0.000 0.988 254 S CB -0.528 61.937 63.200 -1.225 0.000 0.838 254 S HN 0.851 nan 8.310 nan 0.000 0.462 255 I N -0.491 120.007 120.570 -0.121 0.000 2.676 255 I HA 0.028 4.156 4.170 -0.069 0.000 0.259 255 I C 1.353 177.478 176.117 0.013 0.000 1.194 255 I CA 1.381 62.665 61.300 -0.026 0.000 1.473 255 I CB -0.456 37.621 38.000 0.128 0.000 1.096 255 I HN -0.011 nan 8.210 nan 0.000 0.443 256 D N 0.894 121.361 120.400 0.112 0.000 2.149 256 D HA -0.162 4.437 4.640 -0.069 0.000 0.201 256 D C 1.600 178.076 176.300 0.294 0.000 0.972 256 D CA 1.266 55.465 54.000 0.332 0.000 0.835 256 D CB -0.291 40.804 40.800 0.491 0.000 0.966 256 D HN 0.657 nan 8.370 nan 0.000 0.476 257 W N 1.968 123.258 121.300 -0.017 0.000 2.378 257 W HA -0.210 4.408 4.660 -0.071 0.000 0.313 257 W C 2.571 179.011 176.519 -0.130 0.000 1.197 257 W CA 2.664 59.990 57.345 -0.032 0.000 1.304 257 W CB -0.497 28.972 29.460 0.015 0.000 1.148 257 W HN -0.003 nan 8.180 nan 0.000 0.494 258 S N -0.833 114.648 115.700 -0.364 0.000 2.370 258 S HA -0.349 4.079 4.470 -0.069 0.000 0.226 258 S C 1.894 176.222 174.600 -0.452 0.000 1.033 258 S CA 1.422 59.184 58.200 -0.730 0.000 1.011 258 S CB -1.595 60.974 63.200 -1.052 0.000 0.852 258 S HN 0.493 nan 8.310 nan 0.000 0.457 259 Y N 3.147 123.258 120.300 -0.316 0.000 2.224 259 Y HA -0.015 4.491 4.550 -0.073 0.000 0.289 259 Y C 1.938 177.721 175.900 -0.195 0.000 1.146 259 Y CA 1.682 59.644 58.100 -0.229 0.000 1.182 259 Y CB -0.495 37.840 38.460 -0.209 0.000 0.983 259 Y HN 0.232 nan 8.280 nan 0.000 0.524 260 N N -0.127 118.520 118.700 -0.089 0.000 2.512 260 N HA -0.098 4.600 4.740 -0.069 0.000 0.183 260 N C 1.010 176.318 175.510 -0.336 0.000 1.073 260 N CA 0.697 53.671 53.050 -0.126 0.000 0.911 260 N CB -0.104 38.385 38.487 0.004 0.000 0.964 260 N HN 0.474 nan 8.380 nan 0.000 0.447 261 Q N -0.732 118.750 119.800 -0.531 0.000 2.360 261 Q HA 0.230 4.528 4.340 -0.069 0.000 0.202 261 Q C 1.012 176.796 176.000 -0.360 0.000 0.915 261 Q CA 0.234 55.721 55.803 -0.527 0.000 0.943 261 Q CB 0.260 28.501 28.738 -0.829 0.000 1.064 261 Q HN 0.375 nan 8.270 nan 0.000 0.511 262 G N 1.000 109.567 108.800 -0.388 0.000 2.159 262 G HA2 -0.220 3.698 3.960 -0.069 0.000 0.227 262 G HA3 -0.220 3.698 3.960 -0.069 0.000 0.227 262 G C 0.153 174.870 174.900 -0.304 0.000 0.986 262 G CA -0.280 44.615 45.100 -0.342 0.000 0.651 262 G HN 0.338 nan 8.290 nan 0.000 0.523 263 I N 1.697 122.091 120.570 -0.294 0.000 2.260 263 I HA 0.152 4.281 4.170 -0.069 0.000 0.297 263 I C 1.694 177.701 176.117 -0.183 0.000 1.143 263 I CA -0.216 61.006 61.300 -0.131 0.000 1.271 263 I CB 1.000 38.987 38.000 -0.021 0.000 1.461 263 I HN 0.124 nan 8.210 nan 0.000 0.530 264 K N 4.894 125.131 120.400 -0.272 0.000 2.044 264 K HA -0.175 4.103 4.320 -0.069 0.000 0.210 264 K C 0.160 176.591 176.600 -0.282 0.000 1.049 264 K CA 1.648 57.708 56.287 -0.380 0.000 0.927 264 K CB 0.048 32.176 32.500 -0.620 0.000 0.713 264 K HN 0.420 nan 8.250 nan 0.000 0.443 265 Y N 1.307 121.687 120.300 0.134 0.000 2.667 265 Y HA 0.155 4.691 4.550 -0.023 0.000 0.340 265 Y C -0.379 175.639 175.900 0.197 0.000 1.303 265 Y CA -0.307 57.908 58.100 0.192 0.000 1.769 265 Y CB 0.327 39.003 38.460 0.359 0.000 1.804 265 Y HN -0.158 nan 8.280 nan 0.000 0.451 266 S N 3.118 118.818 115.700 -0.001 0.000 2.438 266 S HA 0.663 5.092 4.470 -0.069 0.000 0.316 266 S C -0.830 173.646 174.600 -0.206 0.000 1.084 266 S CA -0.513 57.747 58.200 0.101 0.000 1.107 266 S CB 0.290 63.548 63.200 0.096 0.000 0.981 266 S HN 0.294 nan 8.310 nan 0.000 0.466 267 F N 0.632 120.801 119.950 0.365 0.000 2.599 267 F HA 0.521 5.004 4.527 -0.074 0.000 0.311 267 F C 0.391 176.392 175.800 0.335 0.000 1.076 267 F CA -0.689 57.484 58.000 0.288 0.000 0.937 267 F CB 2.237 41.382 39.000 0.241 0.000 1.282 267 F HN 0.217 nan 8.300 nan 0.000 0.460 268 T N 2.352 117.167 114.554 0.435 0.000 2.812 268 T HA 0.550 4.858 4.350 -0.069 0.000 0.282 268 T C -1.232 173.678 174.700 0.350 0.000 0.990 268 T CA -0.435 61.907 62.100 0.403 0.000 0.960 268 T CB 0.538 69.539 68.868 0.222 0.000 0.948 268 T HN 0.175 nan 8.240 nan 0.000 0.438 269 F N 2.199 122.357 119.950 0.347 0.000 2.421 269 F HA 0.444 4.924 4.527 -0.078 0.000 0.337 269 F C 0.869 176.873 175.800 0.341 0.000 1.105 269 F CA -0.877 57.334 58.000 0.352 0.000 1.049 269 F CB 1.358 40.566 39.000 0.347 0.000 1.139 269 F HN 0.300 nan 8.300 nan 0.000 0.479 270 E N 4.886 125.364 120.200 0.464 0.000 2.141 270 E HA 0.333 4.641 4.350 -0.069 0.000 0.259 270 E C -0.255 176.529 176.600 0.306 0.000 0.883 270 E CA -0.245 56.347 56.400 0.319 0.000 0.744 270 E CB 1.514 31.292 29.700 0.129 0.000 1.150 270 E HN 0.537 nan 8.360 nan 0.000 0.420 271 L N 1.413 122.850 121.223 0.358 0.000 2.598 271 L HA 0.369 4.667 4.340 -0.069 0.000 0.202 271 L C 1.280 178.277 176.870 0.212 0.000 1.190 271 L CA -0.712 54.333 54.840 0.342 0.000 0.869 271 L CB 0.125 42.373 42.059 0.315 0.000 1.529 271 L HN 0.244 nan 8.230 nan 0.000 0.520 272 R N 0.397 121.022 120.500 0.208 0.000 2.756 272 R HA 0.006 4.304 4.340 -0.069 0.000 0.264 272 R C -0.691 175.710 176.300 0.168 0.000 1.026 272 R CA -0.150 56.041 56.100 0.152 0.000 1.121 272 R CB 0.211 30.593 30.300 0.135 0.000 0.999 272 R HN 0.624 nan 8.270 nan 0.000 0.449 273 D N -0.717 119.750 120.400 0.111 0.000 2.489 273 D HA 0.046 4.644 4.640 -0.069 0.000 0.232 273 D C 0.737 177.131 176.300 0.157 0.000 1.230 273 D CA -0.323 53.729 54.000 0.086 0.000 1.101 273 D CB -0.314 40.511 40.800 0.042 0.000 1.198 273 D HN 0.475 nan 8.370 nan 0.000 0.611 274 T N -5.300 109.307 114.554 0.090 0.000 3.092 274 T HA 0.542 4.851 4.350 -0.069 0.000 0.258 274 T C 1.178 175.968 174.700 0.150 0.000 1.031 274 T CA 0.332 62.508 62.100 0.125 0.000 0.925 274 T CB 0.019 68.904 68.868 0.029 0.000 1.036 274 T HN 0.882 nan 8.240 nan 0.000 0.544 275 G N 1.288 110.083 108.800 -0.008 0.000 2.624 275 G HA2 -0.187 3.731 3.960 -0.069 0.000 0.190 275 G HA3 -0.187 3.731 3.960 -0.069 0.000 0.190 275 G C 1.095 175.823 174.900 -0.287 0.000 1.008 275 G CA 0.107 45.125 45.100 -0.137 0.000 0.731 275 G HN 0.264 nan 8.290 nan 0.000 0.478 276 R N 0.078 120.404 120.500 -0.291 0.000 2.094 276 R HA -0.055 4.243 4.340 -0.069 0.000 0.239 276 R C 1.784 177.683 176.300 -0.668 0.000 1.137 276 R CA 2.393 58.206 56.100 -0.480 0.000 0.943 276 R CB -0.493 29.482 30.300 -0.543 0.000 0.850 276 R HN 0.549 nan 8.270 nan 0.000 0.433 277 Y N -1.890 118.267 120.300 -0.237 0.000 2.467 277 Y HA 0.263 4.771 4.550 -0.070 0.000 0.259 277 Y C 1.611 177.258 175.900 -0.421 0.000 1.084 277 Y CA 0.381 58.334 58.100 -0.246 0.000 1.275 277 Y CB -0.033 38.331 38.460 -0.160 0.000 1.208 277 Y HN 0.354 nan 8.280 nan 0.000 0.511 278 G N 1.210 109.631 108.800 -0.632 0.000 2.591 278 G HA2 -0.394 3.525 3.960 -0.069 0.000 0.298 278 G HA3 -0.394 3.525 3.960 -0.069 0.000 0.298 278 G C 0.739 175.148 174.900 -0.820 0.000 1.195 278 G CA 0.776 45.001 45.100 -1.458 0.000 0.989 278 G HN 0.190 nan 8.290 nan 0.000 0.551 279 F N -0.034 119.735 119.950 -0.302 0.000 2.451 279 F HA 0.261 4.746 4.527 -0.071 0.000 0.299 279 F C 2.062 177.754 175.800 -0.180 0.000 1.101 279 F CA 0.746 58.679 58.000 -0.111 0.000 1.436 279 F CB -0.207 38.751 39.000 -0.070 0.000 1.074 279 F HN 0.093 nan 8.300 nan 0.000 0.553 280 L N 0.922 122.118 121.223 -0.046 0.000 3.035 280 L HA 0.229 4.527 4.340 -0.069 0.000 0.232 280 L C -0.087 176.753 176.870 -0.049 0.000 1.341 280 L CA -0.379 54.400 54.840 -0.102 0.000 1.177 280 L CB -0.901 41.105 42.059 -0.088 0.000 1.555 280 L HN -0.024 nan 8.230 nan 0.000 0.473 281 L N 2.093 123.316 121.223 0.000 0.000 2.499 281 L HA 0.201 4.500 4.340 -0.069 0.000 0.273 281 L C -1.851 175.034 176.870 0.025 0.000 1.195 281 L CA -0.801 54.053 54.840 0.023 0.000 0.882 281 L CB 0.058 42.187 42.059 0.117 0.000 1.133 281 L HN 0.136 nan 8.230 nan 0.000 0.483 282 P HA 0.009 nan 4.420 nan 0.000 0.265 282 P C -0.061 177.230 177.300 -0.016 0.000 1.187 282 P CA 0.360 63.355 63.100 -0.175 0.000 0.766 282 P CB 0.721 32.177 31.700 -0.406 0.000 0.820 283 A N 2.898 125.723 122.820 0.008 0.000 2.024 283 A HA -0.176 4.102 4.320 -0.069 0.000 0.220 283 A C 2.020 179.497 177.584 -0.179 0.000 1.164 283 A CA 2.022 53.951 52.037 -0.180 0.000 0.643 283 A CB -1.478 17.409 19.000 -0.188 0.000 0.806 283 A HN 0.604 nan 8.150 nan 0.000 0.451 284 S N -0.807 114.815 115.700 -0.130 0.000 2.507 284 S HA -0.130 4.298 4.470 -0.069 0.000 0.235 284 S C 1.449 175.969 174.600 -0.133 0.000 0.988 284 S CA 1.152 59.279 58.200 -0.120 0.000 0.944 284 S CB -0.287 62.851 63.200 -0.103 0.000 0.762 284 S HN 0.715 nan 8.310 nan 0.000 0.526 285 Q N -0.111 119.611 119.800 -0.130 0.000 2.282 285 Q HA 0.364 4.662 4.340 -0.069 0.000 0.206 285 Q C 1.459 177.383 176.000 -0.127 0.000 0.878 285 Q CA -0.128 55.599 55.803 -0.126 0.000 0.944 285 Q CB -0.039 28.652 28.738 -0.078 0.000 1.100 285 Q HN 0.596 nan 8.270 nan 0.000 0.509 286 I N 0.585 121.065 120.570 -0.151 0.000 2.113 286 I HA -0.324 3.805 4.170 -0.069 0.000 0.238 286 I C 2.148 178.123 176.117 -0.237 0.000 1.070 286 I CA 1.490 62.689 61.300 -0.168 0.000 1.332 286 I CB -0.215 37.648 38.000 -0.228 0.000 1.044 286 I HN 0.218 nan 8.210 nan 0.000 0.402 287 I N 1.005 121.429 120.570 -0.244 0.000 2.127 287 I HA -0.197 3.931 4.170 -0.069 0.000 0.241 287 I C -0.330 175.558 176.117 -0.382 0.000 1.075 287 I CA 1.549 62.630 61.300 -0.365 0.000 1.334 287 I CB -1.787 36.117 38.000 -0.160 0.000 1.040 287 I HN 0.208 nan 8.210 nan 0.000 0.405 288 P HA -0.120 nan 4.420 nan 0.000 0.218 288 P C 1.550 178.765 177.300 -0.141 0.000 1.149 288 P CA 1.578 64.514 63.100 -0.274 0.000 0.817 288 P CB -0.212 31.082 31.700 -0.676 0.000 0.785 289 T N 0.272 114.729 114.554 -0.161 0.000 2.737 289 T HA -0.055 4.254 4.350 -0.069 0.000 0.265 289 T C 2.103 176.739 174.700 -0.105 0.000 1.038 289 T CA 1.728 63.794 62.100 -0.056 0.000 1.144 289 T CB -0.817 68.037 68.868 -0.023 0.000 0.866 289 T HN 0.074 nan 8.240 nan 0.000 0.434 290 A N 1.452 124.077 122.820 -0.326 0.000 1.902 290 A HA -0.177 4.102 4.320 -0.069 0.000 0.217 290 A C 2.292 179.611 177.584 -0.443 0.000 1.181 290 A CA 1.589 53.349 52.037 -0.462 0.000 0.623 290 A CB -0.694 17.753 19.000 -0.922 0.000 0.818 290 A HN 0.555 nan 8.150 nan 0.000 0.443 291 Q N -0.259 119.153 119.800 -0.647 0.000 2.030 291 Q HA -0.254 4.044 4.340 -0.069 0.000 0.204 291 Q C 2.139 178.208 176.000 0.114 0.000 0.986 291 Q CA 1.893 57.549 55.803 -0.244 0.000 0.843 291 Q CB -0.343 28.368 28.738 -0.046 0.000 0.904 291 Q HN 0.966 nan 8.270 nan 0.000 0.420 292 E N 0.043 120.322 120.200 0.132 0.000 2.106 292 E HA -0.140 4.168 4.350 -0.069 0.000 0.192 292 E C 1.749 178.422 176.600 0.121 0.000 0.984 292 E CA 1.575 58.058 56.400 0.138 0.000 0.806 292 E CB -0.333 29.489 29.700 0.203 0.000 0.750 292 E HN 0.126 nan 8.360 nan 0.000 0.458 293 T N 0.865 115.518 114.554 0.164 0.000 2.833 293 T HA -0.184 4.125 4.350 -0.069 0.000 0.269 293 T C 1.182 176.026 174.700 0.240 0.000 1.054 293 T CA 1.191 63.396 62.100 0.176 0.000 1.135 293 T CB -0.502 68.482 68.868 0.193 0.000 0.869 293 T HN 0.442 nan 8.240 nan 0.000 0.466 294 W N 1.394 122.781 121.300 0.146 0.000 2.358 294 W HA -0.161 4.463 4.660 -0.060 0.000 0.303 294 W C 1.417 177.901 176.519 -0.057 0.000 1.208 294 W CA 0.332 57.659 57.345 -0.029 0.000 1.274 294 W CB -0.288 29.242 29.460 0.116 0.000 1.138 294 W HN 0.144 nan 8.180 nan 0.000 0.515 295 L N 1.527 122.635 121.223 -0.193 0.000 2.083 295 L HA -0.090 4.208 4.340 -0.069 0.000 0.209 295 L C 2.854 179.555 176.870 -0.282 0.000 1.083 295 L CA 2.340 56.984 54.840 -0.326 0.000 0.752 295 L CB -1.686 40.294 42.059 -0.133 0.000 0.899 295 L HN 0.102 nan 8.230 nan 0.000 0.433 296 G N -1.714 107.000 108.800 -0.144 0.000 2.394 296 G HA2 -0.124 3.794 3.960 -0.069 0.000 0.215 296 G HA3 -0.124 3.794 3.960 -0.069 0.000 0.215 296 G C 1.652 176.532 174.900 -0.033 0.000 1.165 296 G CA 0.788 45.862 45.100 -0.043 0.000 0.784 296 G HN 0.246 nan 8.290 nan 0.000 0.535 297 V N 0.792 120.626 119.914 -0.132 0.000 2.358 297 V HA -0.113 3.965 4.120 -0.069 0.000 0.246 297 V C 2.672 178.602 176.094 -0.272 0.000 1.047 297 V CA 1.557 63.775 62.300 -0.137 0.000 1.035 297 V CB -0.342 31.392 31.823 -0.147 0.000 0.658 297 V HN 0.350 nan 8.190 nan 0.000 0.452 298 L N 0.076 120.920 121.223 -0.632 0.000 2.083 298 L HA -0.143 4.155 4.340 -0.069 0.000 0.209 298 L C 2.416 179.103 176.870 -0.305 0.000 1.083 298 L CA 2.413 56.861 54.840 -0.654 0.000 0.752 298 L CB -1.071 40.348 42.059 -1.066 0.000 0.899 298 L HN 0.333 nan 8.230 nan 0.000 0.433 299 T N 0.014 114.419 114.554 -0.248 0.000 2.720 299 T HA -0.166 4.142 4.350 -0.069 0.000 0.268 299 T C 1.970 176.659 174.700 -0.017 0.000 1.037 299 T CA 2.077 64.111 62.100 -0.110 0.000 1.144 299 T CB -0.317 68.486 68.868 -0.108 0.000 0.864 299 T HN 0.349 nan 8.240 nan 0.000 0.444 300 I N 0.592 121.112 120.570 -0.082 0.000 2.252 300 I HA -0.140 3.988 4.170 -0.069 0.000 0.245 300 I C 2.505 178.596 176.117 -0.043 0.000 1.102 300 I CA 1.197 62.448 61.300 -0.082 0.000 1.385 300 I CB -0.355 37.603 38.000 -0.070 0.000 1.064 300 I HN 0.257 nan 8.210 nan 0.000 0.414 301 M N 0.066 119.644 119.600 -0.036 0.000 2.159 301 M HA -0.218 4.220 4.480 -0.069 0.000 0.263 301 M C 2.098 178.364 176.300 -0.056 0.000 1.063 301 M CA 1.809 57.097 55.300 -0.020 0.000 1.110 301 M CB -0.538 32.059 32.600 -0.003 0.000 1.374 301 M HN 0.208 nan 8.290 nan 0.000 0.411 302 E N -0.555 119.598 120.200 -0.079 0.000 2.110 302 E HA -0.195 4.114 4.350 -0.069 0.000 0.193 302 E C 1.909 178.405 176.600 -0.174 0.000 0.988 302 E CA 0.928 57.254 56.400 -0.123 0.000 0.804 302 E CB -0.208 29.398 29.700 -0.157 0.000 0.745 302 E HN 0.608 nan 8.360 nan 0.000 0.458 303 H N -0.188 118.771 119.070 -0.184 0.000 2.495 303 H HA 0.003 4.528 4.556 -0.052 0.000 0.287 303 H C 1.943 177.064 175.328 -0.344 0.000 1.033 303 H CA 1.315 57.224 56.048 -0.232 0.000 1.307 303 H CB 0.338 29.938 29.762 -0.269 0.000 1.401 303 H HN 0.140 nan 8.280 nan 0.000 0.555 304 T N 0.586 114.987 114.554 -0.256 0.000 2.809 304 T HA -0.032 4.276 4.350 -0.069 0.000 0.260 304 T C 1.411 176.095 174.700 -0.027 0.000 1.039 304 T CA 0.304 62.264 62.100 -0.234 0.000 1.141 304 T CB -0.155 68.659 68.868 -0.091 0.000 0.869 304 T HN 0.018 nan 8.240 nan 0.000 0.437 305 V N 0.000 119.894 119.914 -0.034 0.000 2.409 305 V HA 0.000 4.078 4.120 -0.069 0.000 0.244 305 V CA 0.000 62.292 62.300 -0.014 0.000 1.235 305 V CB 0.000 31.801 31.823 -0.037 0.000 1.184 305 V HN 0.000 nan 8.190 nan 0.000 0.556