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 1wu5_1_A DATA FIRST_RESID 6 DATA SEQUENCE EGAFYTREYR NLFKEFGYSE AEIQERVKDT WEQLFGDNPE TKIYYEVGDD DATA SEQUENCE LGYLLDTGNL DVRTEGMSYG MMMAVQMDRK DIFDRIWNWT MKNMYMTEGV DATA SEQUENCE HAGYFAWSCQ PDGTKNSWGP APDGEEYFAL ALFFASHRWG DGDEQPFNYS DATA SEQUENCE EQARKLLHTC VHNGEGGPGH PMWNRDNKLI KFIPEVEFSD PSYHLPHFYE DATA SEQUENCE LFSLWANEED RVFWKEAAEA SREYLKIACH PETGLAPEYA YYDGTPNDEK DATA SEQUENCE GYGHFFSDSY RVAANIGLDA EWFGGSEWSA EEINKIQAFF ADKEPEDYRR DATA SEQUENCE YKIDGEPFEE KSLHPVGLIA TNAMGSLASV DGPYAKANVD LFWNTPVRTG DATA SEQUENCE NRRYYDNCLY LFAMLALSGN FKIWFP 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.691 176.600 0.152 0.000 1.382 6 E CA 0.000 56.449 56.400 0.081 0.000 0.976 6 E CB 0.000 29.704 29.700 0.006 0.000 0.812 7 G N 1.029 109.996 108.800 0.278 0.000 2.664 7 G HA2 0.307 4.266 3.960 -0.001 0.000 0.242 7 G HA3 0.307 4.266 3.960 -0.001 0.000 0.242 7 G C 1.015 175.918 174.900 0.004 0.000 1.225 7 G CA -0.078 45.108 45.100 0.142 0.000 0.849 7 G HN 0.753 nan 8.290 nan 0.000 0.581 8 A N 0.702 123.411 122.820 -0.185 0.000 2.070 8 A HA -0.054 4.266 4.320 -0.001 0.000 0.220 8 A C 1.945 179.253 177.584 -0.460 0.000 1.159 8 A CA 1.655 53.391 52.037 -0.502 0.000 0.656 8 A CB -0.483 17.880 19.000 -1.063 0.000 0.800 8 A HN 0.828 nan 8.150 nan 0.000 0.453 9 F N -0.491 119.106 119.950 -0.587 0.000 2.202 9 F HA -0.201 4.325 4.527 -0.001 0.000 0.301 9 F C 1.810 177.276 175.800 -0.557 0.000 1.082 9 F CA 1.731 59.342 58.000 -0.648 0.000 1.313 9 F CB -0.212 38.076 39.000 -1.187 0.000 1.024 9 F HN 0.333 nan 8.300 nan 0.000 0.495 10 Y N -0.285 119.905 120.300 -0.185 0.000 2.301 10 Y HA -0.026 4.524 4.550 -0.001 0.000 0.295 10 Y C 2.901 178.641 175.900 -0.267 0.000 1.126 10 Y CA 1.448 59.410 58.100 -0.230 0.000 1.154 10 Y CB -1.293 37.144 38.460 -0.039 0.000 1.075 10 Y HN 0.090 nan 8.280 nan 0.000 0.534 11 T N -2.671 111.836 114.554 -0.077 0.000 2.985 11 T HA -0.008 4.341 4.350 -0.001 0.000 0.266 11 T C 0.986 175.550 174.700 -0.227 0.000 1.076 11 T CA 0.619 62.636 62.100 -0.137 0.000 1.135 11 T CB -0.071 68.725 68.868 -0.120 0.000 0.890 11 T HN 0.157 nan 8.240 nan 0.000 0.480 12 R N 0.805 121.103 120.500 -0.337 0.000 3.951 12 R HA -0.100 4.239 4.340 -0.001 0.000 0.352 12 R C -0.839 175.267 176.300 -0.324 0.000 1.178 12 R CA 0.886 56.783 56.100 -0.339 0.000 0.949 12 R CB -2.625 27.524 30.300 -0.251 0.000 1.452 12 R HN 0.716 nan 8.270 nan 0.000 0.540 13 E N 0.115 120.079 120.200 -0.394 0.000 2.187 13 E HA 0.391 4.741 4.350 -0.001 0.000 0.268 13 E C -0.819 175.538 176.600 -0.406 0.000 0.896 13 E CA -0.621 55.630 56.400 -0.248 0.000 0.766 13 E CB 1.065 30.688 29.700 -0.129 0.000 1.142 13 E HN 0.018 nan 8.360 nan 0.000 0.408 14 Y N 1.190 121.471 120.300 -0.031 0.000 2.331 14 Y HA 0.247 4.796 4.550 -0.001 0.000 0.338 14 Y C 0.618 176.523 175.900 0.008 0.000 0.992 14 Y CA -0.848 57.253 58.100 0.001 0.000 1.121 14 Y CB 1.165 39.635 38.460 0.017 0.000 1.184 14 Y HN 0.304 nan 8.280 nan 0.000 0.469 15 R N 2.955 123.517 120.500 0.103 0.000 2.449 15 R HA 0.017 4.357 4.340 -0.001 0.000 0.296 15 R C -0.386 175.947 176.300 0.056 0.000 1.047 15 R CA -0.070 56.054 56.100 0.041 0.000 1.018 15 R CB 0.289 30.580 30.300 -0.015 0.000 0.962 15 R HN 0.663 nan 8.270 nan 0.000 0.428 16 N N 5.541 124.267 118.700 0.043 0.000 2.801 16 N HA -0.006 4.734 4.740 -0.001 0.000 0.235 16 N C 0.683 176.184 175.510 -0.016 0.000 1.069 16 N CA -0.217 52.874 53.050 0.069 0.000 0.946 16 N CB 0.758 39.315 38.487 0.117 0.000 1.212 16 N HN 0.625 nan 8.380 nan 0.000 0.509 17 L N 3.632 124.772 121.223 -0.138 0.000 2.083 17 L HA 0.016 4.356 4.340 -0.001 0.000 0.209 17 L C 1.276 177.996 176.870 -0.250 0.000 1.083 17 L CA 1.649 56.274 54.840 -0.358 0.000 0.752 17 L CB -0.660 41.129 42.059 -0.451 0.000 0.899 17 L HN 0.365 nan 8.230 nan 0.000 0.433 18 F N 0.341 120.305 119.950 0.023 0.000 2.069 18 F HA -0.258 4.269 4.527 -0.001 0.000 0.298 18 F C 2.627 178.550 175.800 0.205 0.000 1.113 18 F CA 2.035 60.131 58.000 0.160 0.000 1.214 18 F CB -0.950 38.110 39.000 0.101 0.000 0.978 18 F HN 0.100 nan 8.300 nan 0.000 0.474 19 K N 0.536 121.127 120.400 0.318 0.000 2.063 19 K HA -0.206 4.114 4.320 -0.001 0.000 0.208 19 K C 1.875 178.548 176.600 0.122 0.000 1.048 19 K CA 1.862 58.264 56.287 0.193 0.000 0.928 19 K CB -0.213 32.370 32.500 0.138 0.000 0.713 19 K HN 0.306 nan 8.250 nan 0.000 0.442 20 E N -0.566 119.657 120.200 0.038 0.000 2.204 20 E HA -0.157 4.192 4.350 -0.001 0.000 0.195 20 E C 0.990 177.685 176.600 0.159 0.000 0.990 20 E CA 0.612 57.013 56.400 0.002 0.000 0.821 20 E CB -0.003 29.606 29.700 -0.153 0.000 0.750 20 E HN 0.296 nan 8.360 nan 0.000 0.477 21 F N -0.124 119.883 119.950 0.095 0.000 2.664 21 F HA 0.259 4.786 4.527 -0.000 0.000 0.301 21 F C 1.571 177.316 175.800 -0.092 0.000 1.126 21 F CA 0.295 58.326 58.000 0.052 0.000 1.373 21 F CB 0.348 39.440 39.000 0.154 0.000 1.042 21 F HN 0.054 nan 8.300 nan 0.000 0.535 22 G N -1.119 107.724 108.800 0.070 0.000 2.194 22 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.236 22 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.236 22 G C 0.063 174.792 174.900 -0.285 0.000 0.987 22 G CA -0.542 44.473 45.100 -0.141 0.000 0.635 22 G HN 0.262 nan 8.290 nan 0.000 0.520 23 Y N 2.355 122.602 120.300 -0.088 0.000 2.309 23 Y HA 0.488 5.038 4.550 -0.001 0.000 0.327 23 Y C 1.376 177.210 175.900 -0.111 0.000 1.172 23 Y CA 0.042 57.999 58.100 -0.239 0.000 1.280 23 Y CB 1.132 39.297 38.460 -0.492 0.000 1.234 23 Y HN 0.363 nan 8.280 nan 0.000 0.512 24 S N 1.103 116.829 115.700 0.043 0.000 2.580 24 S HA 0.065 4.535 4.470 -0.001 0.000 0.274 24 S C 0.972 175.625 174.600 0.089 0.000 1.329 24 S CA -0.309 57.924 58.200 0.055 0.000 1.036 24 S CB 0.960 64.187 63.200 0.045 0.000 0.919 24 S HN 0.826 nan 8.310 nan 0.000 0.515 25 E N 2.843 123.092 120.200 0.082 0.000 2.118 25 E HA -0.191 4.159 4.350 -0.001 0.000 0.195 25 E C 1.953 178.608 176.600 0.092 0.000 0.992 25 E CA 1.303 57.759 56.400 0.092 0.000 0.804 25 E CB -0.688 29.056 29.700 0.074 0.000 0.741 25 E HN 0.774 nan 8.360 nan 0.000 0.458 26 A N 1.643 124.511 122.820 0.080 0.000 1.858 26 A HA -0.207 4.113 4.320 -0.001 0.000 0.216 26 A C 2.186 179.830 177.584 0.100 0.000 1.190 26 A CA 1.592 53.675 52.037 0.077 0.000 0.617 26 A CB -0.406 18.632 19.000 0.063 0.000 0.827 26 A HN 0.168 nan 8.150 nan 0.000 0.443 27 E N -0.019 120.261 120.200 0.133 0.000 2.110 27 E HA -0.126 4.224 4.350 -0.001 0.000 0.193 27 E C 1.969 178.729 176.600 0.267 0.000 0.988 27 E CA 0.937 57.464 56.400 0.212 0.000 0.804 27 E CB -0.413 29.460 29.700 0.288 0.000 0.745 27 E HN 0.744 nan 8.360 nan 0.000 0.458 28 I N 1.069 121.770 120.570 0.219 0.000 2.202 28 I HA -0.306 3.864 4.170 -0.001 0.000 0.242 28 I C 2.854 179.037 176.117 0.110 0.000 1.091 28 I CA 1.292 62.697 61.300 0.176 0.000 1.368 28 I CB -0.327 37.770 38.000 0.161 0.000 1.058 28 I HN 0.128 nan 8.210 nan 0.000 0.410 29 Q N 1.350 121.211 119.800 0.102 0.000 2.084 29 Q HA -0.297 4.042 4.340 -0.001 0.000 0.202 29 Q C 2.133 178.163 176.000 0.050 0.000 0.978 29 Q CA 2.108 57.956 55.803 0.074 0.000 0.844 29 Q CB -0.179 28.598 28.738 0.064 0.000 0.898 29 Q HN 0.544 nan 8.270 nan 0.000 0.426 30 E N -0.201 120.028 120.200 0.049 0.000 2.072 30 E HA -0.258 4.091 4.350 -0.001 0.000 0.191 30 E C 2.157 178.748 176.600 -0.015 0.000 0.985 30 E CA 1.014 57.429 56.400 0.025 0.000 0.801 30 E CB -0.026 29.694 29.700 0.033 0.000 0.750 30 E HN 0.158 nan 8.360 nan 0.000 0.452 31 R N 0.392 120.854 120.500 -0.062 0.000 2.075 31 R HA -0.080 4.259 4.340 -0.001 0.000 0.232 31 R C 2.219 178.462 176.300 -0.094 0.000 1.126 31 R CA 1.433 57.412 56.100 -0.201 0.000 0.963 31 R CB -0.799 29.191 30.300 -0.517 0.000 0.858 31 R HN 0.130 nan 8.270 nan 0.000 0.435 32 V N 1.154 121.062 119.914 -0.011 0.000 2.295 32 V HA -0.252 3.868 4.120 -0.001 0.000 0.246 32 V C 2.417 178.574 176.094 0.104 0.000 1.049 32 V CA 2.252 64.599 62.300 0.078 0.000 1.024 32 V CB -0.546 31.341 31.823 0.106 0.000 0.648 32 V HN 0.415 nan 8.190 nan 0.000 0.447 33 K N -0.135 120.310 120.400 0.074 0.000 2.097 33 K HA -0.224 4.096 4.320 -0.001 0.000 0.205 33 K C 1.773 178.462 176.600 0.149 0.000 1.050 33 K CA 1.968 58.319 56.287 0.108 0.000 0.938 33 K CB -0.205 32.330 32.500 0.058 0.000 0.718 33 K HN 0.448 nan 8.250 nan 0.000 0.442 34 D N -0.081 120.357 120.400 0.064 0.000 2.117 34 D HA -0.110 4.529 4.640 -0.001 0.000 0.197 34 D C 1.702 178.015 176.300 0.021 0.000 0.987 34 D CA 1.491 55.505 54.000 0.024 0.000 0.829 34 D CB -0.337 40.437 40.800 -0.043 0.000 0.961 34 D HN 0.231 nan 8.370 nan 0.000 0.460 35 T N 0.233 114.810 114.554 0.039 0.000 2.720 35 T HA -0.181 4.169 4.350 -0.001 0.000 0.268 35 T C 1.635 176.394 174.700 0.099 0.000 1.037 35 T CA 0.964 63.085 62.100 0.034 0.000 1.144 35 T CB -0.357 68.600 68.868 0.149 0.000 0.864 35 T HN 0.381 nan 8.240 nan 0.000 0.444 36 W N 2.270 123.581 121.300 0.019 0.000 2.354 36 W HA -0.139 4.520 4.660 -0.001 0.000 0.315 36 W C 1.815 178.396 176.519 0.103 0.000 1.206 36 W CA 1.210 58.590 57.345 0.059 0.000 1.290 36 W CB -0.216 29.230 29.460 -0.024 0.000 1.152 36 W HN 0.190 nan 8.180 nan 0.000 0.489 37 E N 0.579 120.816 120.200 0.060 0.000 2.110 37 E HA -0.239 4.111 4.350 -0.001 0.000 0.193 37 E C 2.070 178.590 176.600 -0.133 0.000 0.988 37 E CA 1.545 57.914 56.400 -0.052 0.000 0.804 37 E CB -0.746 28.991 29.700 0.061 0.000 0.745 37 E HN 0.583 nan 8.360 nan 0.000 0.458 38 Q N -0.347 119.384 119.800 -0.114 0.000 2.226 38 Q HA -0.115 4.225 4.340 -0.001 0.000 0.204 38 Q C 1.834 177.703 176.000 -0.219 0.000 0.975 38 Q CA 0.737 56.447 55.803 -0.155 0.000 0.866 38 Q CB 0.081 28.721 28.738 -0.164 0.000 0.915 38 Q HN 0.143 nan 8.270 nan 0.000 0.440 39 L N -2.063 119.010 121.223 -0.250 0.000 2.221 39 L HA 0.051 4.391 4.340 -0.001 0.000 0.202 39 L C 1.379 177.875 176.870 -0.623 0.000 1.074 39 L CA 1.421 56.032 54.840 -0.382 0.000 0.795 39 L CB -0.031 41.849 42.059 -0.298 0.000 0.960 39 L HN 0.097 nan 8.230 nan 0.000 0.458 40 F N -1.119 118.448 119.950 -0.639 0.000 2.720 40 F HA 0.371 4.897 4.527 -0.001 0.000 0.301 40 F C 1.626 177.221 175.800 -0.342 0.000 1.103 40 F CA -0.083 57.561 58.000 -0.593 0.000 1.291 40 F CB -0.192 38.017 39.000 -1.319 0.000 1.086 40 F HN 0.006 nan 8.300 nan 0.000 0.592 41 G N -0.504 108.182 108.800 -0.191 0.000 2.509 41 G HA2 0.074 4.034 3.960 -0.001 0.000 0.269 41 G HA3 0.074 4.034 3.960 -0.001 0.000 0.269 41 G C -1.031 173.792 174.900 -0.128 0.000 1.416 41 G CA -0.290 44.750 45.100 -0.099 0.000 1.052 41 G HN 0.082 nan 8.290 nan 0.000 0.542 42 D N -0.426 119.921 120.400 -0.087 0.000 2.563 42 D HA 0.252 4.892 4.640 -0.001 0.000 0.222 42 D C -0.636 175.608 176.300 -0.092 0.000 1.145 42 D CA -0.395 53.548 54.000 -0.096 0.000 1.001 42 D CB -0.714 40.053 40.800 -0.056 0.000 1.049 42 D HN 0.204 nan 8.370 nan 0.000 0.515 43 N N 3.352 121.976 118.700 -0.127 0.000 2.750 43 N HA 0.214 4.953 4.740 -0.001 0.000 0.253 43 N C -2.152 173.290 175.510 -0.113 0.000 1.408 43 N CA -1.270 51.717 53.050 -0.106 0.000 0.780 43 N CB 1.752 40.172 38.487 -0.113 0.000 1.191 43 N HN 0.111 nan 8.380 nan 0.000 0.511 44 P HA -0.249 nan 4.420 nan 0.000 0.218 44 P C 0.993 178.275 177.300 -0.029 0.000 1.154 44 P CA 1.388 64.463 63.100 -0.042 0.000 0.872 44 P CB 0.377 32.070 31.700 -0.012 0.000 0.790 45 E N -1.366 118.812 120.200 -0.037 0.000 2.204 45 E HA -0.103 4.247 4.350 -0.001 0.000 0.194 45 E C 1.738 178.312 176.600 -0.043 0.000 0.989 45 E CA 1.970 58.352 56.400 -0.029 0.000 0.824 45 E CB -0.915 28.766 29.700 -0.032 0.000 0.756 45 E HN 0.457 nan 8.360 nan 0.000 0.477 46 T N -1.954 112.552 114.554 -0.080 0.000 2.958 46 T HA 0.082 4.432 4.350 -0.001 0.000 0.256 46 T C 0.890 175.500 174.700 -0.151 0.000 0.983 46 T CA -0.402 61.633 62.100 -0.109 0.000 0.924 46 T CB 0.139 68.923 68.868 -0.140 0.000 1.136 46 T HN 0.091 nan 8.240 nan 0.000 0.506 47 K N 2.411 122.695 120.400 -0.194 0.000 2.319 47 K HA 0.370 4.690 4.320 -0.001 0.000 0.265 47 K C 0.836 177.254 176.600 -0.303 0.000 1.000 47 K CA -0.160 55.937 56.287 -0.317 0.000 0.943 47 K CB 0.468 32.713 32.500 -0.425 0.000 0.950 47 K HN 0.458 nan 8.250 nan 0.000 0.485 48 I N -2.597 117.733 120.570 -0.400 0.000 4.439 48 I HA 0.237 4.407 4.170 -0.001 0.000 0.331 48 I C -0.723 175.202 176.117 -0.321 0.000 1.345 48 I CA -0.724 60.453 61.300 -0.204 0.000 1.193 48 I CB 0.353 38.309 38.000 -0.074 0.000 1.221 48 I HN 0.554 nan 8.210 nan 0.000 0.429 49 Y N 2.327 122.125 120.300 -0.836 0.000 2.331 49 Y HA 0.625 5.174 4.550 -0.001 0.000 0.338 49 Y C -1.662 173.700 175.900 -0.897 0.000 0.992 49 Y CA -1.345 56.290 58.100 -0.775 0.000 1.121 49 Y CB 0.928 38.804 38.460 -0.974 0.000 1.184 49 Y HN 0.028 nan 8.280 nan 0.000 0.469 50 Y N 4.046 123.604 120.300 -1.237 0.000 2.350 50 Y HA 0.345 4.894 4.550 -0.001 0.000 0.338 50 Y C -0.021 175.123 175.900 -1.261 0.000 0.961 50 Y CA -1.025 56.389 58.100 -1.143 0.000 1.100 50 Y CB 1.588 39.467 38.460 -0.969 0.000 1.179 50 Y HN 0.592 nan 8.280 nan 0.000 0.454 51 E N 2.096 121.853 120.200 -0.739 0.000 2.301 51 E HA 0.593 4.943 4.350 -0.001 0.000 0.275 51 E C -1.414 175.084 176.600 -0.170 0.000 1.030 51 E CA -0.510 55.653 56.400 -0.394 0.000 0.852 51 E CB 1.074 30.665 29.700 -0.183 0.000 1.060 51 E HN 0.419 nan 8.360 nan 0.000 0.401 52 V N 4.236 124.135 119.914 -0.024 0.000 2.482 52 V HA 0.513 4.633 4.120 -0.001 0.000 0.295 52 V C 0.555 176.715 176.094 0.110 0.000 1.026 52 V CA 0.074 62.422 62.300 0.079 0.000 0.856 52 V CB 0.702 32.654 31.823 0.215 0.000 1.001 52 V HN 1.052 nan 8.190 nan 0.000 0.424 53 G N 4.718 113.566 108.800 0.079 0.000 2.552 53 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.265 53 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.265 53 G C 0.120 175.064 174.900 0.074 0.000 1.234 53 G CA 0.519 45.664 45.100 0.075 0.000 0.944 53 G HN 0.643 nan 8.290 nan 0.000 0.568 54 D N 1.015 121.460 120.400 0.075 0.000 2.398 54 D HA 0.207 4.847 4.640 -0.001 0.000 0.210 54 D C 1.129 177.483 176.300 0.090 0.000 1.094 54 D CA 1.158 55.200 54.000 0.070 0.000 0.839 54 D CB 0.442 41.271 40.800 0.048 0.000 0.963 54 D HN 0.580 nan 8.370 nan 0.000 0.506 55 D N -0.384 120.089 120.400 0.122 0.000 2.530 55 D HA 0.111 4.750 4.640 -0.001 0.000 0.253 55 D C 0.311 176.749 176.300 0.231 0.000 1.338 55 D CA -0.115 53.980 54.000 0.160 0.000 0.806 55 D CB 0.100 40.986 40.800 0.144 0.000 1.160 55 D HN 0.039 nan 8.370 nan 0.000 0.514 56 L N -0.112 121.256 121.223 0.242 0.000 2.323 56 L HA 0.911 5.250 4.340 -0.001 0.000 0.265 56 L C 0.160 177.217 176.870 0.311 0.000 1.012 56 L CA -0.846 54.203 54.840 0.349 0.000 0.820 56 L CB 2.450 44.754 42.059 0.409 0.000 1.334 56 L HN 0.136 nan 8.230 nan 0.000 0.427 57 G N 0.484 109.497 108.800 0.355 0.000 2.579 57 G HA2 0.582 4.542 3.960 -0.001 0.000 0.292 57 G HA3 0.582 4.542 3.960 -0.001 0.000 0.292 57 G C -2.314 172.622 174.900 0.059 0.000 1.484 57 G CA -0.428 44.750 45.100 0.130 0.000 0.813 57 G HN 0.610 nan 8.290 nan 0.000 0.515 58 Y N -1.407 118.807 120.300 -0.144 0.000 2.677 58 Y HA 0.797 5.346 4.550 -0.001 0.000 0.334 58 Y C -1.898 173.964 175.900 -0.063 0.000 1.196 58 Y CA -1.766 56.171 58.100 -0.272 0.000 1.059 58 Y CB 0.968 38.836 38.460 -0.986 0.000 1.315 58 Y HN 0.518 nan 8.280 nan 0.000 0.455 59 L N 2.818 124.168 121.223 0.211 0.000 2.309 59 L HA 0.560 4.899 4.340 -0.001 0.000 0.282 59 L C -0.798 176.174 176.870 0.169 0.000 1.036 59 L CA -0.591 54.360 54.840 0.186 0.000 0.806 59 L CB 1.504 43.688 42.059 0.209 0.000 1.220 59 L HN 0.702 nan 8.230 nan 0.000 0.429 60 L N 3.354 124.682 121.223 0.176 0.000 2.282 60 L HA 0.396 4.735 4.340 -0.001 0.000 0.288 60 L C -0.221 176.473 176.870 -0.294 0.000 1.033 60 L CA -0.117 54.724 54.840 0.000 0.000 0.807 60 L CB 1.155 43.272 42.059 0.097 0.000 1.209 60 L HN 0.499 nan 8.230 nan 0.000 0.423 61 D N 2.854 122.905 120.400 -0.580 0.000 2.416 61 D HA -0.007 4.633 4.640 -0.001 0.000 0.240 61 D C 1.196 177.352 176.300 -0.240 0.000 1.250 61 D CA 0.501 53.994 54.000 -0.845 0.000 0.967 61 D CB 1.008 41.432 40.800 -0.626 0.000 1.059 61 D HN 0.798 nan 8.370 nan 0.000 0.512 62 T N 0.447 114.979 114.554 -0.037 0.000 2.778 62 T HA -0.143 4.206 4.350 -0.001 0.000 0.269 62 T C 1.871 176.604 174.700 0.055 0.000 1.050 62 T CA 1.143 63.273 62.100 0.048 0.000 1.137 62 T CB -0.284 68.663 68.868 0.131 0.000 0.860 62 T HN 0.336 nan 8.240 nan 0.000 0.468 63 G N 1.033 109.896 108.800 0.105 0.000 2.464 63 G HA2 -0.029 3.931 3.960 -0.001 0.000 0.217 63 G HA3 -0.029 3.931 3.960 -0.001 0.000 0.217 63 G C 1.481 176.421 174.900 0.067 0.000 1.138 63 G CA 0.170 45.337 45.100 0.112 0.000 0.793 63 G HN 0.547 nan 8.290 nan 0.000 0.539 64 N N 0.175 118.892 118.700 0.028 0.000 2.177 64 N HA 0.165 4.905 4.740 -0.001 0.000 0.218 64 N C 0.394 175.878 175.510 -0.043 0.000 1.182 64 N CA -0.201 52.855 53.050 0.011 0.000 0.882 64 N CB 0.821 39.330 38.487 0.035 0.000 1.052 64 N HN 0.146 nan 8.380 nan 0.000 0.519 65 L N 2.063 123.247 121.223 -0.065 0.000 3.833 65 L HA -0.264 4.076 4.340 -0.001 0.000 0.447 65 L C -0.744 176.045 176.870 -0.136 0.000 1.213 65 L CA 0.847 55.630 54.840 -0.096 0.000 0.801 65 L CB -1.799 40.219 42.059 -0.068 0.000 1.676 65 L HN 0.341 nan 8.230 nan 0.000 0.883 66 D N -2.024 118.268 120.400 -0.181 0.000 2.596 66 D HA 0.627 5.266 4.640 -0.001 0.000 0.262 66 D C -0.507 175.625 176.300 -0.280 0.000 1.210 66 D CA -0.591 53.276 54.000 -0.221 0.000 0.873 66 D CB 1.896 42.562 40.800 -0.224 0.000 1.408 66 D HN -0.174 nan 8.370 nan 0.000 0.441 67 V N 0.473 120.216 119.914 -0.284 0.000 2.370 67 V HA 0.546 4.666 4.120 -0.001 0.000 0.283 67 V C 0.113 176.103 176.094 -0.174 0.000 1.023 67 V CA -0.674 61.449 62.300 -0.294 0.000 0.857 67 V CB 1.033 32.565 31.823 -0.485 0.000 0.985 67 V HN 0.400 nan 8.190 nan 0.000 0.443 68 R N 1.937 122.368 120.500 -0.116 0.000 2.637 68 R HA 0.411 4.750 4.340 -0.001 0.000 0.291 68 R C 1.266 177.617 176.300 0.085 0.000 0.963 68 R CA -0.242 55.861 56.100 0.006 0.000 0.901 68 R CB 1.668 32.014 30.300 0.076 0.000 1.160 68 R HN 0.836 nan 8.270 nan 0.000 0.457 69 T N -2.159 112.497 114.554 0.170 0.000 2.849 69 T HA -0.225 4.125 4.350 -0.001 0.000 0.270 69 T C 1.489 176.097 174.700 -0.154 0.000 1.066 69 T CA 1.430 63.635 62.100 0.174 0.000 1.130 69 T CB -0.066 69.012 68.868 0.350 0.000 0.864 69 T HN 0.722 nan 8.240 nan 0.000 0.481 70 E N 1.631 121.751 120.200 -0.134 0.000 2.038 70 E HA -0.098 4.251 4.350 -0.001 0.000 0.195 70 E C 2.499 178.775 176.600 -0.541 0.000 1.000 70 E CA 1.419 57.560 56.400 -0.431 0.000 0.803 70 E CB -0.884 28.677 29.700 -0.232 0.000 0.750 70 E HN 0.616 nan 8.360 nan 0.000 0.448 71 G N 0.894 109.657 108.800 -0.061 0.000 2.402 71 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.216 71 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.216 71 G C 1.564 176.550 174.900 0.144 0.000 1.162 71 G CA 0.922 46.137 45.100 0.193 0.000 0.777 71 G HN 0.163 nan 8.290 nan 0.000 0.539 72 M N 2.110 121.772 119.600 0.104 0.000 2.086 72 M HA -0.079 4.400 4.480 -0.001 0.000 0.261 72 M C 2.984 179.378 176.300 0.158 0.000 1.067 72 M CA 1.777 57.205 55.300 0.213 0.000 1.116 72 M CB -1.409 31.420 32.600 0.380 0.000 1.348 72 M HN 0.427 nan 8.290 nan 0.000 0.407 73 S N -0.129 115.416 115.700 -0.258 0.000 2.382 73 S HA -0.157 4.312 4.470 -0.001 0.000 0.228 73 S C 2.030 176.712 174.600 0.138 0.000 1.027 73 S CA 0.926 58.884 58.200 -0.404 0.000 0.991 73 S CB -0.827 61.799 63.200 -0.957 0.000 0.823 73 S HN 0.309 nan 8.310 nan 0.000 0.469 74 Y N 2.672 122.967 120.300 -0.008 0.000 2.145 74 Y HA 0.097 4.647 4.550 -0.001 0.000 0.286 74 Y C 3.028 179.074 175.900 0.243 0.000 1.145 74 Y CA 0.274 58.476 58.100 0.170 0.000 1.148 74 Y CB -1.489 37.012 38.460 0.069 0.000 0.981 74 Y HN 0.394 nan 8.280 nan 0.000 0.507 75 G N -0.612 108.416 108.800 0.379 0.000 2.440 75 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.218 75 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.218 75 G C 1.782 176.862 174.900 0.300 0.000 1.154 75 G CA 1.179 46.506 45.100 0.378 0.000 0.767 75 G HN 0.321 nan 8.290 nan 0.000 0.552 76 M N -0.743 118.988 119.600 0.217 0.000 2.099 76 M HA 0.044 4.524 4.480 -0.001 0.000 0.262 76 M C 2.534 179.049 176.300 0.359 0.000 1.067 76 M CA 1.470 56.798 55.300 0.047 0.000 1.124 76 M CB -0.236 32.202 32.600 -0.270 0.000 1.353 76 M HN 0.298 nan 8.290 nan 0.000 0.410 77 M N 0.555 120.426 119.600 0.452 0.000 2.108 77 M HA -0.179 4.301 4.480 -0.001 0.000 0.261 77 M C 1.973 178.520 176.300 0.412 0.000 1.066 77 M CA 1.987 57.617 55.300 0.550 0.000 1.107 77 M CB -0.349 32.717 32.600 0.776 0.000 1.356 77 M HN 0.194 nan 8.290 nan 0.000 0.406 78 M N -0.715 119.100 119.600 0.359 0.000 2.086 78 M HA -0.163 4.316 4.480 -0.001 0.000 0.261 78 M C 2.231 178.586 176.300 0.092 0.000 1.067 78 M CA 1.896 57.307 55.300 0.185 0.000 1.116 78 M CB -0.839 31.861 32.600 0.167 0.000 1.348 78 M HN 0.453 nan 8.290 nan 0.000 0.407 79 A N -0.393 122.527 122.820 0.166 0.000 1.908 79 A HA -0.151 4.169 4.320 -0.001 0.000 0.218 79 A C 2.312 180.002 177.584 0.177 0.000 1.181 79 A CA 1.962 54.087 52.037 0.148 0.000 0.627 79 A CB -1.166 18.026 19.000 0.319 0.000 0.818 79 A HN 0.349 nan 8.150 nan 0.000 0.445 80 V N -0.287 119.803 119.914 0.293 0.000 2.427 80 V HA -0.206 3.914 4.120 -0.001 0.000 0.248 80 V C 2.440 178.356 176.094 -0.297 0.000 1.051 80 V CA 2.339 64.601 62.300 -0.063 0.000 1.048 80 V CB -0.547 31.145 31.823 -0.217 0.000 0.666 80 V HN 0.589 nan 8.190 nan 0.000 0.456 81 Q N -0.887 118.854 119.800 -0.100 0.000 2.167 81 Q HA -0.040 4.299 4.340 -0.001 0.000 0.202 81 Q C 1.886 177.776 176.000 -0.183 0.000 0.970 81 Q CA 1.197 56.960 55.803 -0.068 0.000 0.855 81 Q CB -0.269 28.472 28.738 0.005 0.000 0.911 81 Q HN 0.498 nan 8.270 nan 0.000 0.438 82 M N 0.237 119.659 119.600 -0.298 0.000 2.494 82 M HA 0.020 4.500 4.480 -0.001 0.000 0.232 82 M C -0.236 175.840 176.300 -0.373 0.000 1.137 82 M CA 0.204 55.214 55.300 -0.483 0.000 1.012 82 M CB -0.602 31.359 32.600 -1.066 0.000 1.567 82 M HN 0.076 nan 8.290 nan 0.000 0.486 83 D N 2.186 122.446 120.400 -0.235 0.000 2.689 83 D HA -0.180 4.459 4.640 -0.001 0.000 0.237 83 D C -0.568 175.731 176.300 -0.002 0.000 1.148 83 D CA 0.494 54.471 54.000 -0.037 0.000 0.656 83 D CB -0.169 40.556 40.800 -0.126 0.000 1.050 83 D HN 0.143 nan 8.370 nan 0.000 0.426 84 R N 1.136 121.636 120.500 0.000 0.000 2.505 84 R HA 0.184 4.523 4.340 -0.001 0.000 0.284 84 R C 1.368 177.574 176.300 -0.157 0.000 1.324 84 R CA -0.464 55.571 56.100 -0.108 0.000 1.432 84 R CB 0.748 30.980 30.300 -0.113 0.000 1.107 84 R HN 0.285 nan 8.270 nan 0.000 0.587 85 K N 1.491 121.500 120.400 -0.652 0.000 2.147 85 K HA -0.178 4.142 4.320 -0.001 0.000 0.205 85 K C 1.071 177.465 176.600 -0.344 0.000 1.049 85 K CA 2.055 57.671 56.287 -1.119 0.000 0.936 85 K CB 0.354 31.808 32.500 -1.743 0.000 0.722 85 K HN 0.407 nan 8.250 nan 0.000 0.446 86 D N 1.064 121.335 120.400 -0.213 0.000 2.097 86 D HA -0.219 4.420 4.640 -0.001 0.000 0.195 86 D C 1.882 178.237 176.300 0.092 0.000 0.989 86 D CA 1.082 55.054 54.000 -0.046 0.000 0.827 86 D CB -0.333 40.450 40.800 -0.029 0.000 0.966 86 D HN 0.188 nan 8.370 nan 0.000 0.456 87 I N 0.259 120.891 120.570 0.103 0.000 2.202 87 I HA -0.142 4.028 4.170 -0.001 0.000 0.242 87 I C 2.568 178.824 176.117 0.233 0.000 1.091 87 I CA 0.504 61.883 61.300 0.132 0.000 1.368 87 I CB -1.313 36.696 38.000 0.015 0.000 1.058 87 I HN -0.059 nan 8.210 nan 0.000 0.410 88 F N 2.457 122.479 119.950 0.121 0.000 2.065 88 F HA -0.311 4.216 4.527 -0.001 0.000 0.298 88 F C 2.277 178.290 175.800 0.356 0.000 1.112 88 F CA 2.062 60.204 58.000 0.237 0.000 1.212 88 F CB -0.143 39.014 39.000 0.261 0.000 0.975 88 F HN 0.108 nan 8.300 nan 0.000 0.476 89 D N -0.134 120.642 120.400 0.628 0.000 2.117 89 D HA -0.145 4.495 4.640 -0.001 0.000 0.197 89 D C 2.394 179.032 176.300 0.563 0.000 0.987 89 D CA 1.199 55.611 54.000 0.686 0.000 0.829 89 D CB -0.361 40.648 40.800 0.350 0.000 0.961 89 D HN 0.321 nan 8.370 nan 0.000 0.460 90 R N 0.100 120.840 120.500 0.400 0.000 2.083 90 R HA -0.062 4.278 4.340 -0.001 0.000 0.237 90 R C 2.534 179.091 176.300 0.430 0.000 1.137 90 R CA 0.868 57.198 56.100 0.384 0.000 0.951 90 R CB -0.302 30.214 30.300 0.360 0.000 0.851 90 R HN 0.245 nan 8.270 nan 0.000 0.434 91 I N -0.528 120.285 120.570 0.405 0.000 2.142 91 I HA -0.319 3.851 4.170 -0.001 0.000 0.240 91 I C 2.455 178.831 176.117 0.432 0.000 1.078 91 I CA 1.321 62.855 61.300 0.390 0.000 1.343 91 I CB -0.484 37.691 38.000 0.293 0.000 1.046 91 I HN 0.427 nan 8.210 nan 0.000 0.405 92 W N 2.331 123.713 121.300 0.136 0.000 2.342 92 W HA -0.298 4.362 4.660 -0.001 0.000 0.297 92 W C 2.328 178.922 176.519 0.124 0.000 1.213 92 W CA 1.698 59.085 57.345 0.069 0.000 1.251 92 W CB -0.219 29.295 29.460 0.090 0.000 1.136 92 W HN 0.223 nan 8.180 nan 0.000 0.526 93 N N -0.003 118.819 118.700 0.204 0.000 2.120 93 N HA -0.258 4.482 4.740 -0.001 0.000 0.188 93 N C 1.516 177.041 175.510 0.025 0.000 1.024 93 N CA 2.194 55.255 53.050 0.020 0.000 0.852 93 N CB -1.266 37.403 38.487 0.304 0.000 1.003 93 N HN 0.307 nan 8.380 nan 0.000 0.424 94 W N 0.880 122.202 121.300 0.037 0.000 2.358 94 W HA -0.116 4.543 4.660 -0.000 0.000 0.303 94 W C 2.193 178.700 176.519 -0.020 0.000 1.208 94 W CA 1.890 59.266 57.345 0.052 0.000 1.274 94 W CB -0.544 29.018 29.460 0.172 0.000 1.138 94 W HN -0.024 nan 8.180 nan 0.000 0.515 95 T N 0.640 115.384 114.554 0.317 0.000 2.674 95 T HA -0.259 4.091 4.350 -0.001 0.000 0.265 95 T C 1.827 176.477 174.700 -0.083 0.000 1.039 95 T CA 1.764 63.953 62.100 0.149 0.000 1.150 95 T CB -0.469 68.375 68.868 -0.039 0.000 0.864 95 T HN -0.022 nan 8.240 nan 0.000 0.427 96 M N 0.891 120.233 119.600 -0.430 0.000 2.159 96 M HA 0.014 4.493 4.480 -0.001 0.000 0.263 96 M C 2.220 178.378 176.300 -0.236 0.000 1.063 96 M CA 1.399 56.445 55.300 -0.423 0.000 1.110 96 M CB -0.853 31.244 32.600 -0.839 0.000 1.374 96 M HN 0.204 nan 8.290 nan 0.000 0.411 97 K N -0.011 120.231 120.400 -0.265 0.000 2.062 97 K HA -0.099 4.221 4.320 -0.001 0.000 0.205 97 K C 1.306 177.728 176.600 -0.296 0.000 1.051 97 K CA 1.424 57.554 56.287 -0.262 0.000 0.941 97 K CB 0.155 32.484 32.500 -0.284 0.000 0.719 97 K HN 0.434 nan 8.250 nan 0.000 0.440 98 N N -1.266 117.200 118.700 -0.390 0.000 2.348 98 N HA 0.114 4.854 4.740 -0.001 0.000 0.183 98 N C 1.354 176.753 175.510 -0.185 0.000 1.094 98 N CA 0.197 52.987 53.050 -0.433 0.000 0.885 98 N CB 0.440 38.326 38.487 -1.001 0.000 1.065 98 N HN 0.049 nan 8.380 nan 0.000 0.472 99 M N -0.614 118.988 119.600 0.003 0.000 2.615 99 M HA 0.116 4.595 4.480 -0.001 0.000 0.262 99 M C -0.095 176.306 176.300 0.168 0.000 1.198 99 M CA -0.012 55.388 55.300 0.167 0.000 1.165 99 M CB 0.233 33.057 32.600 0.373 0.000 1.310 99 M HN 0.064 nan 8.290 nan 0.000 0.494 100 Y N 2.609 122.939 120.300 0.049 0.000 2.721 100 Y HA 0.098 4.647 4.550 -0.001 0.000 0.329 100 Y C -0.330 175.359 175.900 -0.353 0.000 1.211 100 Y CA 0.297 58.199 58.100 -0.329 0.000 1.512 100 Y CB 0.250 38.509 38.460 -0.335 0.000 1.249 100 Y HN 0.075 nan 8.280 nan 0.000 0.549 101 M N 5.980 124.953 119.600 -1.044 0.000 2.180 101 M HA 0.198 4.678 4.480 -0.001 0.000 0.350 101 M C 0.820 176.542 176.300 -0.964 0.000 1.125 101 M CA -0.248 54.526 55.300 -0.877 0.000 1.031 101 M CB 1.573 33.762 32.600 -0.685 0.000 1.623 101 M HN 0.768 nan 8.290 nan 0.000 0.451 102 T N -1.560 112.615 114.554 -0.632 0.000 3.023 102 T HA 0.304 4.654 4.350 -0.001 0.000 0.253 102 T C 0.318 174.840 174.700 -0.296 0.000 1.038 102 T CA -0.012 61.846 62.100 -0.403 0.000 0.962 102 T CB 0.181 68.918 68.868 -0.218 0.000 1.018 102 T HN 0.674 nan 8.240 nan 0.000 0.521 103 E N 0.269 120.250 120.200 -0.365 0.000 2.369 103 E HA 0.606 4.956 4.350 -0.001 0.000 0.270 103 E C -0.063 176.501 176.600 -0.060 0.000 0.909 103 E CA -0.964 55.335 56.400 -0.169 0.000 0.775 103 E CB 1.984 31.658 29.700 -0.043 0.000 1.270 103 E HN 0.409 nan 8.360 nan 0.000 0.445 104 G N -0.346 108.552 108.800 0.164 0.000 2.756 104 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.678 104 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.678 104 G C 0.402 175.331 174.900 0.048 0.000 1.349 104 G CA -0.356 44.895 45.100 0.253 0.000 0.847 104 G HN 0.536 nan 8.290 nan 0.000 0.548 105 V N 0.356 120.257 119.914 -0.022 0.000 2.688 105 V HA -0.102 4.018 4.120 -0.001 0.000 0.256 105 V C 1.900 177.868 176.094 -0.210 0.000 1.084 105 V CA 2.633 64.822 62.300 -0.184 0.000 1.103 105 V CB -0.532 31.121 31.823 -0.283 0.000 0.688 105 V HN 0.736 nan 8.190 nan 0.000 0.480 106 H N 0.046 119.182 119.070 0.109 0.000 2.519 106 H HA 0.479 5.034 4.556 -0.001 0.000 0.289 106 H C 0.918 176.204 175.328 -0.069 0.000 1.040 106 H CA 0.238 56.377 56.048 0.151 0.000 1.165 106 H CB -0.446 29.469 29.762 0.255 0.000 1.462 106 H HN 0.515 nan 8.280 nan 0.000 0.555 107 A N 0.332 123.084 122.820 -0.114 0.000 2.540 107 A HA 0.384 4.704 4.320 -0.001 0.000 0.239 107 A C 1.555 178.891 177.584 -0.415 0.000 1.061 107 A CA 1.003 52.856 52.037 -0.307 0.000 0.758 107 A CB -0.195 18.660 19.000 -0.241 0.000 0.991 107 A HN 0.604 nan 8.150 nan 0.000 0.502 108 G N 0.579 109.016 108.800 -0.605 0.000 2.232 108 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.226 108 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.226 108 G C 0.084 174.722 174.900 -0.436 0.000 0.996 108 G CA 0.419 45.245 45.100 -0.455 0.000 0.626 108 G HN 0.765 nan 8.290 nan 0.000 0.509 109 Y N -0.433 119.666 120.300 -0.335 0.000 2.654 109 Y HA 0.810 5.360 4.550 -0.000 0.000 0.328 109 Y C 0.269 175.876 175.900 -0.489 0.000 1.174 109 Y CA -1.855 56.116 58.100 -0.215 0.000 1.293 109 Y CB 0.503 38.969 38.460 0.010 0.000 1.464 109 Y HN 0.016 nan 8.280 nan 0.000 0.559 110 F N 0.078 120.209 119.950 0.301 0.000 2.467 110 F HA 0.624 5.151 4.527 -0.001 0.000 0.336 110 F C 0.182 176.086 175.800 0.173 0.000 1.123 110 F CA -1.442 56.680 58.000 0.204 0.000 0.964 110 F CB 1.023 40.212 39.000 0.315 0.000 1.136 110 F HN 0.465 nan 8.300 nan 0.000 0.447 111 A N 4.844 127.800 122.820 0.227 0.000 2.561 111 A HA -0.060 4.259 4.320 -0.001 0.000 0.251 111 A C 1.180 178.916 177.584 0.254 0.000 1.062 111 A CA -0.250 51.897 52.037 0.183 0.000 0.761 111 A CB -0.165 18.869 19.000 0.057 0.000 0.986 111 A HN 1.092 nan 8.150 nan 0.000 0.510 112 W N 2.675 124.046 121.300 0.117 0.000 2.392 112 W HA 0.063 4.722 4.660 -0.001 0.000 0.279 112 W C 0.083 176.659 176.519 0.095 0.000 1.225 112 W CA 0.879 58.281 57.345 0.094 0.000 1.233 112 W CB -0.474 28.997 29.460 0.018 0.000 1.122 112 W HN 0.683 nan 8.180 nan 0.000 0.561 113 S N 0.230 115.456 115.700 -0.790 0.000 2.619 113 S HA 0.566 5.036 4.470 -0.001 0.000 0.280 113 S C -1.179 173.182 174.600 -0.398 0.000 1.150 113 S CA -0.439 57.248 58.200 -0.856 0.000 0.978 113 S CB 0.943 63.096 63.200 -1.745 0.000 1.041 113 S HN 0.127 nan 8.310 nan 0.000 0.485 114 C N 3.482 122.662 119.300 -0.200 0.000 2.889 114 C HA 0.662 5.121 4.460 -0.001 0.000 0.307 114 C C -0.442 174.507 174.990 -0.068 0.000 1.251 114 C CA -0.822 58.165 59.018 -0.052 0.000 1.593 114 C CB 2.037 29.868 27.740 0.152 0.000 2.104 114 C HN 0.840 nan 8.230 nan 0.000 0.476 115 Q N 1.084 120.861 119.800 -0.038 0.000 2.317 115 Q HA 0.219 4.559 4.340 -0.001 0.000 0.229 115 Q C -1.657 174.313 176.000 -0.051 0.000 0.984 115 Q CA -1.590 54.172 55.803 -0.068 0.000 0.911 115 Q CB 0.442 29.150 28.738 -0.050 0.000 1.217 115 Q HN 0.390 nan 8.270 nan 0.000 0.501 116 P HA -0.173 nan 4.420 nan 0.000 0.220 116 P C 0.168 177.463 177.300 -0.009 0.000 1.144 116 P CA 1.463 64.399 63.100 -0.274 0.000 0.800 116 P CB 0.186 31.747 31.700 -0.233 0.000 0.772 117 D N -2.500 117.917 120.400 0.027 0.000 2.328 117 D HA 0.118 4.757 4.640 -0.001 0.000 0.226 117 D C 1.432 177.734 176.300 0.004 0.000 1.066 117 D CA 0.540 54.569 54.000 0.048 0.000 0.861 117 D CB -0.803 40.000 40.800 0.005 0.000 0.912 117 D HN 0.193 nan 8.370 nan 0.000 0.521 118 G N -0.727 108.095 108.800 0.037 0.000 2.234 118 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.235 118 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.235 118 G C 0.522 175.330 174.900 -0.154 0.000 0.997 118 G CA 0.162 45.109 45.100 -0.254 0.000 0.623 118 G HN 0.447 nan 8.290 nan 0.000 0.514 119 T N 2.684 117.198 114.554 -0.065 0.000 2.902 119 T HA 0.372 4.721 4.350 -0.001 0.000 0.301 119 T C 0.623 175.315 174.700 -0.013 0.000 1.012 119 T CA 0.411 62.489 62.100 -0.036 0.000 1.151 119 T CB 0.838 69.695 68.868 -0.018 0.000 0.946 119 T HN 0.382 nan 8.240 nan 0.000 0.542 120 K N 3.204 123.617 120.400 0.022 0.000 2.322 120 K HA 0.121 4.441 4.320 -0.001 0.000 0.283 120 K C 0.939 177.577 176.600 0.064 0.000 1.042 120 K CA -0.077 56.244 56.287 0.057 0.000 0.958 120 K CB 0.543 33.133 32.500 0.149 0.000 0.984 120 K HN 0.582 nan 8.250 nan 0.000 0.473 121 N N 0.177 118.867 118.700 -0.017 0.000 2.392 121 N HA -0.065 4.675 4.740 -0.001 0.000 0.177 121 N C -0.033 175.500 175.510 0.038 0.000 1.066 121 N CA 0.029 53.056 53.050 -0.039 0.000 0.895 121 N CB 0.523 38.910 38.487 -0.167 0.000 0.988 121 N HN 0.421 nan 8.380 nan 0.000 0.457 122 S N -1.481 114.287 115.700 0.113 0.000 2.587 122 S HA 0.273 4.743 4.470 -0.001 0.000 0.269 122 S C -1.796 173.105 174.600 0.501 0.000 1.154 122 S CA -0.714 57.651 58.200 0.275 0.000 0.824 122 S CB 0.223 63.629 63.200 0.344 0.000 1.118 122 S HN 0.190 nan 8.310 nan 0.000 0.462 123 W N 1.885 123.272 121.300 0.146 0.000 2.966 123 W HA 0.465 5.125 4.660 -0.001 0.000 0.406 123 W C 0.993 177.649 176.519 0.229 0.000 1.027 123 W CA -0.595 56.844 57.345 0.156 0.000 1.930 123 W CB 0.198 29.737 29.460 0.132 0.000 1.144 123 W HN 0.777 nan 8.180 nan 0.000 0.626 124 G N 2.332 111.381 108.800 0.414 0.000 2.367 124 G HA2 0.576 4.536 3.960 -0.001 0.000 0.314 124 G HA3 0.576 4.536 3.960 -0.001 0.000 0.314 124 G C -2.647 172.323 174.900 0.116 0.000 1.130 124 G CA -1.096 44.085 45.100 0.135 0.000 0.864 124 G HN -0.300 nan 8.290 nan 0.000 0.486 125 P HA 0.571 nan 4.420 nan 0.000 0.286 125 P C -1.087 176.093 177.300 -0.200 0.000 1.292 125 P CA -0.657 62.401 63.100 -0.069 0.000 0.842 125 P CB 2.266 33.856 31.700 -0.183 0.000 1.207 126 A N 1.078 123.846 122.820 -0.087 0.000 2.409 126 A HA 0.522 4.842 4.320 -0.001 0.000 0.300 126 A C -1.998 175.465 177.584 -0.202 0.000 1.273 126 A CA -1.692 50.217 52.037 -0.214 0.000 0.774 126 A CB 0.627 19.571 19.000 -0.094 0.000 1.144 126 A HN 0.213 nan 8.150 nan 0.000 0.472 127 P HA -0.239 nan 4.420 nan 0.000 0.217 127 P C 1.027 178.188 177.300 -0.233 0.000 1.148 127 P CA 1.874 64.839 63.100 -0.225 0.000 0.834 127 P CB 0.212 31.749 31.700 -0.272 0.000 0.783 128 D N -1.321 118.720 120.400 -0.599 0.000 2.264 128 D HA -0.088 4.552 4.640 -0.001 0.000 0.208 128 D C 2.066 178.288 176.300 -0.129 0.000 0.966 128 D CA 1.560 55.272 54.000 -0.480 0.000 0.864 128 D CB -1.348 38.898 40.800 -0.923 0.000 0.933 128 D HN 0.166 nan 8.370 nan 0.000 0.499 129 G N 0.476 109.174 108.800 -0.170 0.000 2.394 129 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.214 129 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.214 129 G C 1.643 176.507 174.900 -0.060 0.000 1.176 129 G CA 0.391 45.353 45.100 -0.229 0.000 0.786 129 G HN 0.195 nan 8.290 nan 0.000 0.533 130 E N 0.831 121.184 120.200 0.255 0.000 2.085 130 E HA -0.149 4.200 4.350 -0.001 0.000 0.194 130 E C 2.551 179.434 176.600 0.470 0.000 0.994 130 E CA 1.576 58.287 56.400 0.518 0.000 0.801 130 E CB -0.192 29.805 29.700 0.495 0.000 0.743 130 E HN 0.807 nan 8.360 nan 0.000 0.453 131 E N -0.968 119.498 120.200 0.442 0.000 2.150 131 E HA -0.214 4.135 4.350 -0.001 0.000 0.193 131 E C 1.660 178.572 176.600 0.521 0.000 0.985 131 E CA 0.912 57.655 56.400 0.571 0.000 0.814 131 E CB -0.408 29.666 29.700 0.625 0.000 0.752 131 E HN 0.371 nan 8.360 nan 0.000 0.466 132 Y N 0.003 120.478 120.300 0.292 0.000 2.220 132 Y HA -0.079 4.470 4.550 -0.001 0.000 0.291 132 Y C 1.943 177.979 175.900 0.227 0.000 1.129 132 Y CA 1.174 59.465 58.100 0.318 0.000 1.161 132 Y CB -0.148 38.404 38.460 0.153 0.000 0.997 132 Y HN -0.035 nan 8.280 nan 0.000 0.522 133 F N -0.425 119.697 119.950 0.286 0.000 2.065 133 F HA -0.311 4.216 4.527 -0.000 0.000 0.298 133 F C 2.515 178.279 175.800 -0.060 0.000 1.112 133 F CA 1.251 59.276 58.000 0.042 0.000 1.212 133 F CB -1.366 37.608 39.000 -0.044 0.000 0.975 133 F HN 0.026 nan 8.300 nan 0.000 0.476 134 A N -0.145 122.796 122.820 0.202 0.000 1.873 134 A HA -0.222 4.098 4.320 -0.001 0.000 0.218 134 A C 2.189 179.706 177.584 -0.111 0.000 1.193 134 A CA 1.992 53.966 52.037 -0.105 0.000 0.629 134 A CB -1.276 17.596 19.000 -0.213 0.000 0.826 134 A HN 0.347 nan 8.150 nan 0.000 0.447 135 L N -0.483 120.866 121.223 0.209 0.000 2.056 135 L HA -0.008 4.332 4.340 -0.001 0.000 0.207 135 L C 2.742 179.431 176.870 -0.302 0.000 1.078 135 L CA 2.072 56.918 54.840 0.010 0.000 0.749 135 L CB -0.850 40.981 42.059 -0.380 0.000 0.901 135 L HN 0.373 nan 8.230 nan 0.000 0.433 136 A N -0.575 122.234 122.820 -0.018 0.000 1.908 136 A HA -0.207 4.113 4.320 -0.001 0.000 0.218 136 A C 2.272 179.914 177.584 0.096 0.000 1.181 136 A CA 2.112 54.255 52.037 0.177 0.000 0.627 136 A CB -0.902 18.307 19.000 0.349 0.000 0.818 136 A HN 0.492 nan 8.150 nan 0.000 0.445 137 L N -2.158 119.029 121.223 -0.060 0.000 2.093 137 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 137 L C 2.454 179.144 176.870 -0.301 0.000 1.085 137 L CA 1.074 55.788 54.840 -0.210 0.000 0.755 137 L CB -0.509 41.330 42.059 -0.367 0.000 0.904 137 L HN 0.344 nan 8.230 nan 0.000 0.435 138 F N -0.682 119.099 119.950 -0.280 0.000 2.134 138 F HA -0.200 4.326 4.527 -0.001 0.000 0.299 138 F C 2.283 177.610 175.800 -0.789 0.000 1.097 138 F CA 1.189 58.883 58.000 -0.511 0.000 1.264 138 F CB -0.747 38.078 39.000 -0.292 0.000 1.001 138 F HN -0.050 nan 8.300 nan 0.000 0.479 139 F N 0.091 119.833 119.950 -0.347 0.000 2.171 139 F HA -0.100 4.426 4.527 -0.001 0.000 0.300 139 F C 2.509 177.857 175.800 -0.753 0.000 1.090 139 F CA 0.609 58.355 58.000 -0.423 0.000 1.293 139 F CB -1.721 37.189 39.000 -0.151 0.000 1.013 139 F HN -0.045 nan 8.300 nan 0.000 0.486 140 A N -0.857 121.537 122.820 -0.711 0.000 1.902 140 A HA -0.188 4.132 4.320 -0.001 0.000 0.217 140 A C 2.494 179.641 177.584 -0.727 0.000 1.181 140 A CA 1.911 53.166 52.037 -1.303 0.000 0.623 140 A CB -1.184 16.711 19.000 -1.842 0.000 0.818 140 A HN 0.329 nan 8.150 nan 0.000 0.443 141 S N -0.743 114.753 115.700 -0.340 0.000 2.368 141 S HA -0.229 4.240 4.470 -0.001 0.000 0.225 141 S C 1.829 176.455 174.600 0.044 0.000 1.030 141 S CA 1.727 59.965 58.200 0.064 0.000 0.999 141 S CB -0.632 62.632 63.200 0.106 0.000 0.844 141 S HN 0.792 nan 8.310 nan 0.000 0.459 142 H N -0.137 118.828 119.070 -0.175 0.000 2.428 142 H HA 0.139 4.695 4.556 -0.001 0.000 0.296 142 H C 2.590 177.787 175.328 -0.218 0.000 1.062 142 H CA 0.921 56.864 56.048 -0.175 0.000 1.350 142 H CB 0.102 29.756 29.762 -0.180 0.000 1.403 142 H HN 0.306 nan 8.280 nan 0.000 0.533 143 R N -0.069 120.205 120.500 -0.377 0.000 2.100 143 R HA -0.059 4.281 4.340 -0.001 0.000 0.220 143 R C 1.133 177.184 176.300 -0.414 0.000 1.091 143 R CA 0.966 56.688 56.100 -0.630 0.000 0.986 143 R CB 0.244 29.686 30.300 -1.429 0.000 0.888 143 R HN 0.447 nan 8.270 nan 0.000 0.444 144 W N -0.190 121.037 121.300 -0.122 0.000 2.865 144 W HA 0.398 5.058 4.660 -0.001 0.000 0.300 144 W C 0.432 176.975 176.519 0.040 0.000 1.096 144 W CA 0.403 57.714 57.345 -0.057 0.000 1.524 144 W CB 0.030 29.440 29.460 -0.084 0.000 0.991 144 W HN 0.149 nan 8.180 nan 0.000 0.571 145 G N 1.710 110.664 108.800 0.256 0.000 2.692 145 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.686 145 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.686 145 G C -0.999 174.069 174.900 0.280 0.000 1.243 145 G CA -1.016 44.214 45.100 0.217 0.000 0.782 145 G HN -0.127 nan 8.290 nan 0.000 0.625 146 D N 0.605 121.107 120.400 0.169 0.000 2.417 146 D HA 0.477 5.117 4.640 -0.001 0.000 0.250 146 D C 1.258 177.529 176.300 -0.049 0.000 1.166 146 D CA 1.338 55.360 54.000 0.037 0.000 0.881 146 D CB 0.911 41.734 40.800 0.039 0.000 1.164 146 D HN 0.832 nan 8.370 nan 0.000 0.467 147 G N 1.793 110.456 108.800 -0.227 0.000 2.594 147 G HA2 -0.006 3.954 3.960 -0.001 0.000 0.243 147 G HA3 -0.006 3.954 3.960 -0.001 0.000 0.243 147 G C 0.682 175.567 174.900 -0.024 0.000 1.229 147 G CA -0.511 44.532 45.100 -0.096 0.000 0.843 147 G HN 0.402 nan 8.290 nan 0.000 0.578 148 D N -0.237 120.169 120.400 0.010 0.000 2.123 148 D HA -0.057 4.582 4.640 -0.001 0.000 0.200 148 D C 1.181 177.505 176.300 0.041 0.000 0.976 148 D CA 1.129 55.141 54.000 0.021 0.000 0.831 148 D CB 0.291 41.101 40.800 0.017 0.000 0.974 148 D HN 0.759 nan 8.370 nan 0.000 0.469 149 E N 1.206 121.458 120.200 0.087 0.000 2.216 149 E HA 0.274 4.624 4.350 -0.001 0.000 0.279 149 E C -0.501 176.187 176.600 0.148 0.000 0.997 149 E CA -0.667 55.798 56.400 0.110 0.000 0.817 149 E CB 1.335 31.110 29.700 0.126 0.000 1.096 149 E HN -0.054 nan 8.360 nan 0.000 0.393 150 Q N 2.448 122.269 119.800 0.035 0.000 2.421 150 Q HA 0.076 4.416 4.340 -0.001 0.000 0.255 150 Q C -1.536 174.340 176.000 -0.207 0.000 1.013 150 Q CA -1.357 54.406 55.803 -0.067 0.000 0.895 150 Q CB 0.575 29.263 28.738 -0.083 0.000 1.271 150 Q HN 0.561 nan 8.270 nan 0.000 0.460 151 P HA 0.047 nan 4.420 nan 0.000 0.249 151 P C -0.445 176.760 177.300 -0.157 0.000 1.583 151 P CA 0.286 63.191 63.100 -0.326 0.000 0.988 151 P CB 0.045 31.458 31.700 -0.478 0.000 1.530 152 F N 1.154 121.168 119.950 0.108 0.000 2.804 152 F HA 0.046 4.573 4.527 -0.001 0.000 0.303 152 F C 1.334 176.814 175.800 -0.533 0.000 1.154 152 F CA -0.190 57.747 58.000 -0.106 0.000 1.401 152 F CB -0.838 38.108 39.000 -0.091 0.000 1.106 152 F HN 0.049 nan 8.300 nan 0.000 0.568 153 N N 0.084 118.713 118.700 -0.118 0.000 3.124 153 N HA -0.077 4.663 4.740 -0.001 0.000 0.284 153 N C 0.612 176.100 175.510 -0.036 0.000 1.209 153 N CA -0.186 52.797 53.050 -0.113 0.000 1.149 153 N CB -0.608 37.865 38.487 -0.023 0.000 1.434 153 N HN 0.158 nan 8.380 nan 0.000 0.529 154 Y N 1.701 122.068 120.300 0.112 0.000 1.967 154 Y HA -0.371 4.179 4.550 -0.001 0.000 0.260 154 Y C 2.804 178.647 175.900 -0.096 0.000 1.181 154 Y CA 1.884 59.979 58.100 -0.009 0.000 1.097 154 Y CB -1.393 37.047 38.460 -0.033 0.000 0.934 154 Y HN 0.530 nan 8.280 nan 0.000 0.492 155 S N -0.305 115.476 115.700 0.134 0.000 2.387 155 S HA -0.254 4.216 4.470 -0.001 0.000 0.230 155 S C 1.758 176.389 174.600 0.052 0.000 1.035 155 S CA 1.635 59.890 58.200 0.092 0.000 1.014 155 S CB -0.611 62.722 63.200 0.223 0.000 0.836 155 S HN 0.633 nan 8.310 nan 0.000 0.466 156 E N 0.599 120.834 120.200 0.058 0.000 2.106 156 E HA -0.086 4.264 4.350 -0.001 0.000 0.192 156 E C 2.532 179.146 176.600 0.022 0.000 0.984 156 E CA 1.087 57.515 56.400 0.047 0.000 0.806 156 E CB -0.072 29.650 29.700 0.038 0.000 0.750 156 E HN 0.526 nan 8.360 nan 0.000 0.458 157 Q N -0.043 119.770 119.800 0.022 0.000 2.119 157 Q HA -0.087 4.253 4.340 -0.001 0.000 0.201 157 Q C 2.178 178.157 176.000 -0.036 0.000 0.972 157 Q CA 1.242 57.077 55.803 0.052 0.000 0.847 157 Q CB -0.271 28.574 28.738 0.179 0.000 0.903 157 Q HN 0.236 nan 8.270 nan 0.000 0.433 158 A N 1.483 124.162 122.820 -0.235 0.000 1.858 158 A HA -0.186 4.134 4.320 -0.001 0.000 0.216 158 A C 2.185 179.586 177.584 -0.304 0.000 1.190 158 A CA 1.331 53.060 52.037 -0.513 0.000 0.617 158 A CB -0.464 17.686 19.000 -1.417 0.000 0.827 158 A HN 0.239 nan 8.150 nan 0.000 0.443 159 R N -0.510 119.920 120.500 -0.118 0.000 2.096 159 R HA -0.132 4.208 4.340 -0.001 0.000 0.235 159 R C 2.374 178.748 176.300 0.123 0.000 1.127 159 R CA 1.562 57.727 56.100 0.109 0.000 0.968 159 R CB -0.298 30.117 30.300 0.191 0.000 0.861 159 R HN 0.628 nan 8.270 nan 0.000 0.440 160 K N 0.878 121.329 120.400 0.085 0.000 2.026 160 K HA -0.168 4.152 4.320 -0.001 0.000 0.208 160 K C 2.089 178.798 176.600 0.183 0.000 1.048 160 K CA 1.117 57.474 56.287 0.118 0.000 0.929 160 K CB -0.118 32.423 32.500 0.068 0.000 0.713 160 K HN 0.011 nan 8.250 nan 0.000 0.439 161 L N 1.699 123.019 121.223 0.161 0.000 2.017 161 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 161 L C 1.985 179.003 176.870 0.245 0.000 1.073 161 L CA 1.570 56.555 54.840 0.241 0.000 0.745 161 L CB -0.448 41.788 42.059 0.294 0.000 0.894 161 L HN 0.240 nan 8.230 nan 0.000 0.432 162 L N -1.115 120.201 121.223 0.155 0.000 2.191 162 L HA -0.225 4.115 4.340 -0.001 0.000 0.212 162 L C 2.564 179.602 176.870 0.279 0.000 1.103 162 L CA 1.276 56.229 54.840 0.189 0.000 0.769 162 L CB -0.835 41.229 42.059 0.008 0.000 0.908 162 L HN 0.490 nan 8.230 nan 0.000 0.438 163 H N 0.133 119.318 119.070 0.192 0.000 2.321 163 H HA -0.149 4.406 4.556 -0.001 0.000 0.300 163 H C 2.166 177.613 175.328 0.199 0.000 1.087 163 H CA 2.244 58.424 56.048 0.221 0.000 1.319 163 H CB -0.108 29.741 29.762 0.145 0.000 1.379 163 H HN 0.069 nan 8.280 nan 0.000 0.501 164 T N -0.382 114.204 114.554 0.053 0.000 2.708 164 T HA -0.209 4.140 4.350 -0.001 0.000 0.266 164 T C 2.391 177.133 174.700 0.070 0.000 1.037 164 T CA 1.446 63.515 62.100 -0.052 0.000 1.146 164 T CB -0.914 67.912 68.868 -0.070 0.000 0.865 164 T HN 0.508 nan 8.240 nan 0.000 0.435 165 C N 0.976 120.448 119.300 0.287 0.000 2.403 165 C HA -0.021 4.439 4.460 -0.001 0.000 0.279 165 C C 2.815 177.913 174.990 0.180 0.000 1.269 165 C CA 0.381 59.666 59.018 0.444 0.000 1.774 165 C CB -1.133 26.936 27.740 0.550 0.000 1.993 165 C HN 0.387 nan 8.230 nan 0.000 0.496 166 V N -1.498 118.321 119.914 -0.159 0.000 2.795 166 V HA -0.008 4.112 4.120 -0.001 0.000 0.243 166 V C 1.948 177.623 176.094 -0.698 0.000 1.069 166 V CA 1.310 63.235 62.300 -0.625 0.000 1.089 166 V CB -0.607 30.534 31.823 -1.136 0.000 0.756 166 V HN 0.567 nan 8.190 nan 0.000 0.471 167 H N -0.879 117.982 119.070 -0.348 0.000 2.622 167 H HA 0.229 4.785 4.556 -0.001 0.000 0.269 167 H C 0.748 175.945 175.328 -0.219 0.000 0.977 167 H CA -0.284 55.567 56.048 -0.328 0.000 1.179 167 H CB 0.158 29.623 29.762 -0.494 0.000 1.458 167 H HN 0.317 nan 8.280 nan 0.000 0.531 168 N N 0.832 119.482 118.700 -0.083 0.000 2.357 168 N HA 0.017 4.757 4.740 -0.001 0.000 0.257 168 N C 1.283 176.781 175.510 -0.019 0.000 1.250 168 N CA 1.623 54.642 53.050 -0.051 0.000 0.862 168 N CB 0.352 38.828 38.487 -0.019 0.000 1.066 168 N HN 0.575 nan 8.380 nan 0.000 0.468 169 G N 2.303 111.074 108.800 -0.049 0.000 2.184 169 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.206 169 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.206 169 G C 0.731 175.615 174.900 -0.026 0.000 0.995 169 G CA 0.307 45.377 45.100 -0.050 0.000 0.651 169 G HN 0.599 nan 8.290 nan 0.000 0.511 170 E N -0.213 119.978 120.200 -0.014 0.000 2.127 170 E HA 0.223 4.572 4.350 -0.001 0.000 0.191 170 E C 2.205 178.800 176.600 -0.007 0.000 0.964 170 E CA 0.553 56.953 56.400 0.000 0.000 0.832 170 E CB 0.068 29.781 29.700 0.023 0.000 0.790 170 E HN 0.407 nan 8.360 nan 0.000 0.465 171 G N 0.471 109.264 108.800 -0.012 0.000 3.609 171 G HA2 0.457 4.417 3.960 -0.001 0.000 0.280 171 G HA3 0.457 4.417 3.960 -0.001 0.000 0.280 171 G C 0.116 174.997 174.900 -0.030 0.000 1.155 171 G CA 0.344 45.436 45.100 -0.014 0.000 0.876 171 G HN 0.315 nan 8.290 nan 0.000 0.535 172 G N -0.007 108.766 108.800 -0.044 0.000 2.348 172 G HA2 0.454 4.414 3.960 -0.001 0.000 0.296 172 G HA3 0.454 4.414 3.960 -0.001 0.000 0.296 172 G C -2.264 172.582 174.900 -0.090 0.000 1.258 172 G CA -0.069 44.994 45.100 -0.062 0.000 0.868 172 G HN -0.132 nan 8.290 nan 0.000 0.488 173 P HA 0.199 nan 4.420 nan 0.000 0.249 173 P C 1.143 178.227 177.300 -0.362 0.000 1.229 173 P CA 0.863 63.857 63.100 -0.177 0.000 0.788 173 P CB 0.295 31.917 31.700 -0.130 0.000 1.072 174 G N 0.392 109.015 108.800 -0.295 0.000 2.716 174 G HA2 0.139 4.099 3.960 -0.001 0.000 0.251 174 G HA3 0.139 4.099 3.960 -0.001 0.000 0.251 174 G C -0.522 174.124 174.900 -0.424 0.000 1.224 174 G CA -0.158 44.741 45.100 -0.336 0.000 0.891 174 G HN 0.249 nan 8.290 nan 0.000 0.561 175 H N 0.014 119.170 119.070 0.143 0.000 2.637 175 H HA 0.394 4.950 4.556 -0.001 0.000 0.363 175 H C -2.197 173.269 175.328 0.230 0.000 1.131 175 H CA -1.429 54.710 56.048 0.151 0.000 1.183 175 H CB 2.230 32.079 29.762 0.144 0.000 1.637 175 H HN 0.331 nan 8.280 nan 0.000 0.531 176 P HA 0.172 nan 4.420 nan 0.000 0.276 176 P C 0.354 177.799 177.300 0.241 0.000 1.244 176 P CA -0.405 62.839 63.100 0.239 0.000 0.801 176 P CB 1.489 33.244 31.700 0.092 0.000 1.006 177 M N -0.735 119.049 119.600 0.308 0.000 2.495 177 M HA 0.130 4.610 4.480 -0.001 0.000 0.237 177 M C 0.235 176.568 176.300 0.056 0.000 1.131 177 M CA 0.893 56.276 55.300 0.139 0.000 1.032 177 M CB 0.220 32.915 32.600 0.159 0.000 1.513 177 M HN 0.352 nan 8.290 nan 0.000 0.488 178 W N 1.093 122.394 121.300 0.002 0.000 2.785 178 W HA 0.305 4.965 4.660 -0.000 0.000 0.333 178 W C -0.460 176.043 176.519 -0.026 0.000 1.062 178 W CA -1.017 56.325 57.345 -0.005 0.000 1.233 178 W CB 1.040 30.538 29.460 0.064 0.000 1.413 178 W HN -0.065 nan 8.180 nan 0.000 0.489 179 N N 3.213 121.974 118.700 0.100 0.000 2.442 179 N HA 0.018 4.758 4.740 -0.001 0.000 0.265 179 N C 1.086 176.634 175.510 0.063 0.000 1.138 179 N CA 0.324 53.382 53.050 0.013 0.000 0.956 179 N CB 0.891 39.258 38.487 -0.199 0.000 1.067 179 N HN 0.314 nan 8.380 nan 0.000 0.474 180 R N 2.605 123.132 120.500 0.045 0.000 2.193 180 R HA -0.082 4.258 4.340 -0.001 0.000 0.229 180 R C 0.516 176.842 176.300 0.043 0.000 1.110 180 R CA 0.917 57.048 56.100 0.052 0.000 0.988 180 R CB -0.056 30.220 30.300 -0.039 0.000 0.871 180 R HN 0.668 nan 8.270 nan 0.000 0.458 181 D N 0.433 120.825 120.400 -0.014 0.000 2.149 181 D HA -0.081 4.558 4.640 -0.001 0.000 0.206 181 D C 1.238 177.497 176.300 -0.068 0.000 0.967 181 D CA 1.105 55.084 54.000 -0.035 0.000 0.848 181 D CB -0.145 40.629 40.800 -0.045 0.000 0.998 181 D HN 0.354 nan 8.370 nan 0.000 0.474 182 N N 0.278 118.897 118.700 -0.135 0.000 2.280 182 N HA -0.051 4.688 4.740 -0.001 0.000 0.192 182 N C 0.173 175.600 175.510 -0.139 0.000 1.109 182 N CA 0.133 53.083 53.050 -0.166 0.000 0.855 182 N CB 0.209 38.516 38.487 -0.299 0.000 0.974 182 N HN -0.221 nan 8.380 nan 0.000 0.482 183 K N -0.456 119.894 120.400 -0.083 0.000 3.209 183 K HA -0.168 4.151 4.320 -0.001 0.000 0.289 183 K C -0.787 175.831 176.600 0.031 0.000 1.191 183 K CA 0.527 56.760 56.287 -0.090 0.000 0.851 183 K CB -2.421 29.889 32.500 -0.317 0.000 1.242 183 K HN 0.452 nan 8.250 nan 0.000 0.480 184 L N 0.937 122.131 121.223 -0.048 0.000 2.307 184 L HA 0.449 4.789 4.340 -0.001 0.000 0.282 184 L C 1.267 177.924 176.870 -0.354 0.000 1.051 184 L CA -0.876 53.897 54.840 -0.112 0.000 0.804 184 L CB 1.163 43.088 42.059 -0.223 0.000 1.197 184 L HN 0.087 nan 8.230 nan 0.000 0.431 185 I N 3.101 123.191 120.570 -0.800 0.000 2.813 185 I HA 0.001 4.170 4.170 -0.001 0.000 0.287 185 I C 0.092 175.850 176.117 -0.597 0.000 1.196 185 I CA 0.229 60.710 61.300 -1.366 0.000 1.421 185 I CB 0.347 37.530 38.000 -1.362 0.000 1.365 185 I HN 0.641 nan 8.210 nan 0.000 0.591 186 K N 5.734 125.836 120.400 -0.497 0.000 2.139 186 K HA 0.178 4.498 4.320 -0.001 0.000 0.243 186 K C 0.266 176.697 176.600 -0.283 0.000 0.983 186 K CA -0.606 55.514 56.287 -0.279 0.000 0.890 186 K CB 1.301 33.665 32.500 -0.227 0.000 1.090 186 K HN 0.523 nan 8.250 nan 0.000 0.445 187 F N 2.266 121.870 119.950 -0.577 0.000 2.102 187 F HA 0.005 4.532 4.527 -0.000 0.000 0.298 187 F C 0.667 176.215 175.800 -0.420 0.000 1.105 187 F CA 1.038 58.646 58.000 -0.654 0.000 1.239 187 F CB 0.201 38.543 39.000 -1.097 0.000 0.991 187 F HN 0.442 nan 8.300 nan 0.000 0.474 188 I N -5.166 114.947 120.570 -0.762 0.000 3.006 188 I HA 0.355 4.525 4.170 -0.001 0.000 0.306 188 I C -2.383 173.494 176.117 -0.400 0.000 1.250 188 I CA -2.273 58.618 61.300 -0.682 0.000 0.996 188 I CB 1.320 38.847 38.000 -0.789 0.000 1.261 188 I HN -0.364 nan 8.210 nan 0.000 0.442 189 P HA -0.224 nan 4.420 nan 0.000 0.216 189 P C 0.780 178.022 177.300 -0.096 0.000 1.154 189 P CA 1.656 64.721 63.100 -0.060 0.000 0.865 189 P CB -0.004 31.799 31.700 0.171 0.000 0.789 190 E N -0.180 119.936 120.200 -0.140 0.000 2.403 190 E HA 0.057 4.406 4.350 -0.001 0.000 0.187 190 E C 0.306 176.774 176.600 -0.219 0.000 1.073 190 E CA 0.048 56.266 56.400 -0.304 0.000 0.888 190 E CB -0.653 28.936 29.700 -0.186 0.000 1.035 190 E HN 0.151 nan 8.360 nan 0.000 0.471 191 V N -2.448 117.327 119.914 -0.233 0.000 3.126 191 V HA 0.540 4.660 4.120 -0.001 0.000 0.314 191 V C -0.214 175.751 176.094 -0.215 0.000 1.138 191 V CA -1.050 61.112 62.300 -0.230 0.000 1.034 191 V CB 2.189 33.736 31.823 -0.460 0.000 1.075 191 V HN -0.093 nan 8.190 nan 0.000 0.442 192 E N 2.111 122.234 120.200 -0.129 0.000 3.659 192 E HA 0.449 4.799 4.350 -0.001 0.000 0.217 192 E C -1.104 175.184 176.600 -0.522 0.000 1.141 192 E CA 0.132 56.470 56.400 -0.104 0.000 1.340 192 E CB 0.781 30.553 29.700 0.120 0.000 1.295 192 E HN 0.734 nan 8.360 nan 0.000 0.434 193 F N -2.395 117.172 119.950 -0.639 0.000 2.741 193 F HA 0.719 5.246 4.527 -0.000 0.000 0.313 193 F C -0.407 175.143 175.800 -0.416 0.000 1.153 193 F CA -1.080 56.490 58.000 -0.717 0.000 0.931 193 F CB 1.053 39.833 39.000 -0.366 0.000 1.335 193 F HN -0.201 nan 8.300 nan 0.000 0.460 194 S N -0.662 115.051 115.700 0.022 0.000 2.855 194 S HA 0.595 5.064 4.470 -0.001 0.000 0.308 194 S C -2.129 172.473 174.600 0.004 0.000 1.077 194 S CA -0.397 57.811 58.200 0.014 0.000 0.896 194 S CB 1.397 64.686 63.200 0.149 0.000 1.339 194 S HN 0.921 nan 8.310 nan 0.000 0.602 195 D N 0.193 120.565 120.400 -0.047 0.000 2.375 195 D HA 0.368 5.008 4.640 -0.001 0.000 0.241 195 D C -2.277 174.113 176.300 0.151 0.000 1.361 195 D CA -1.590 52.301 54.000 -0.181 0.000 0.995 195 D CB 1.771 41.973 40.800 -0.996 0.000 1.312 195 D HN 0.016 nan 8.370 nan 0.000 0.576 196 P HA -0.223 nan 4.420 nan 0.000 0.218 196 P C 1.480 179.021 177.300 0.402 0.000 1.154 196 P CA 1.747 65.049 63.100 0.337 0.000 0.872 196 P CB 0.202 32.005 31.700 0.172 0.000 0.790 197 S N -2.881 113.023 115.700 0.339 0.000 2.469 197 S HA -0.184 4.286 4.470 -0.001 0.000 0.238 197 S C 1.696 176.591 174.600 0.492 0.000 0.998 197 S CA 0.875 59.302 58.200 0.378 0.000 0.957 197 S CB -1.422 61.991 63.200 0.355 0.000 0.764 197 S HN 0.072 nan 8.310 nan 0.000 0.514 198 Y N 1.428 121.877 120.300 0.247 0.000 2.457 198 Y HA 0.209 4.759 4.550 -0.001 0.000 0.292 198 Y C 0.811 176.755 175.900 0.072 0.000 1.125 198 Y CA -0.679 57.495 58.100 0.123 0.000 1.254 198 Y CB -1.128 37.338 38.460 0.010 0.000 1.012 198 Y HN 0.401 nan 8.280 nan 0.000 0.555 199 H N 0.694 119.950 119.070 0.310 0.000 2.955 199 H HA 0.267 4.822 4.556 -0.000 0.000 0.290 199 H C -0.281 175.077 175.328 0.051 0.000 1.047 199 H CA 0.310 56.525 56.048 0.278 0.000 1.484 199 H CB -0.057 29.895 29.762 0.316 0.000 1.501 199 H HN 0.009 nan 8.280 nan 0.000 0.521 200 L N 6.842 127.923 121.223 -0.237 0.000 2.556 200 L HA 0.210 4.549 4.340 -0.001 0.000 0.243 200 L C -1.617 174.552 176.870 -1.169 0.000 1.331 200 L CA -1.476 52.906 54.840 -0.763 0.000 0.927 200 L CB 1.543 42.804 42.059 -1.330 0.000 1.219 200 L HN 0.521 nan 8.230 nan 0.000 0.490 201 P HA -0.252 nan 4.420 nan 0.000 0.216 201 P C 1.296 178.415 177.300 -0.302 0.000 1.153 201 P CA 1.712 64.666 63.100 -0.243 0.000 0.858 201 P CB -0.126 31.596 31.700 0.036 0.000 0.789 202 H N -1.764 117.166 119.070 -0.233 0.000 2.421 202 H HA -0.048 4.507 4.556 -0.001 0.000 0.298 202 H C 1.858 177.205 175.328 0.032 0.000 1.087 202 H CA 0.830 56.874 56.048 -0.006 0.000 1.330 202 H CB -1.531 28.425 29.762 0.324 0.000 1.388 202 H HN 0.088 nan 8.280 nan 0.000 0.526 203 F N 1.346 120.728 119.950 -0.947 0.000 2.163 203 F HA -0.072 4.454 4.527 -0.001 0.000 0.297 203 F C 2.187 177.268 175.800 -1.199 0.000 1.094 203 F CA 0.518 57.909 58.000 -1.015 0.000 1.290 203 F CB -0.758 37.543 39.000 -1.166 0.000 1.017 203 F HN 0.040 nan 8.300 nan 0.000 0.483 204 Y N 0.389 120.355 120.300 -0.556 0.000 2.224 204 Y HA -0.144 4.406 4.550 -0.001 0.000 0.289 204 Y C 2.321 178.014 175.900 -0.344 0.000 1.146 204 Y CA 0.362 58.225 58.100 -0.396 0.000 1.182 204 Y CB -1.432 37.068 38.460 0.066 0.000 0.983 204 Y HN 0.105 nan 8.280 nan 0.000 0.524 205 E N 0.330 120.326 120.200 -0.341 0.000 2.085 205 E HA -0.182 4.168 4.350 -0.001 0.000 0.194 205 E C 2.289 178.602 176.600 -0.479 0.000 0.994 205 E CA 1.195 57.282 56.400 -0.521 0.000 0.801 205 E CB -0.518 28.450 29.700 -1.220 0.000 0.743 205 E HN 0.473 nan 8.360 nan 0.000 0.453 206 L N -0.129 120.778 121.223 -0.526 0.000 2.156 206 L HA -0.102 4.238 4.340 -0.001 0.000 0.208 206 L C 2.421 178.895 176.870 -0.661 0.000 1.095 206 L CA 0.551 54.936 54.840 -0.758 0.000 0.770 206 L CB -0.374 41.216 42.059 -0.782 0.000 0.914 206 L HN 0.028 nan 8.230 nan 0.000 0.439 207 F N 0.563 120.201 119.950 -0.520 0.000 2.234 207 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 207 F C 2.931 178.526 175.800 -0.342 0.000 1.087 207 F CA 1.077 58.753 58.000 -0.540 0.000 1.340 207 F CB -1.362 37.028 39.000 -1.017 0.000 1.031 207 F HN 0.177 nan 8.300 nan 0.000 0.500 208 S N -0.478 115.218 115.700 -0.006 0.000 2.547 208 S HA -0.052 4.418 4.470 -0.001 0.000 0.235 208 S C 1.639 176.232 174.600 -0.012 0.000 0.980 208 S CA 0.707 58.967 58.200 0.101 0.000 0.941 208 S CB -0.595 62.644 63.200 0.065 0.000 0.763 208 S HN 0.434 nan 8.310 nan 0.000 0.532 209 L N -1.871 119.225 121.223 -0.212 0.000 2.577 209 L HA 0.343 4.683 4.340 -0.001 0.000 0.225 209 L C 1.740 178.586 176.870 -0.039 0.000 1.053 209 L CA 0.017 54.725 54.840 -0.220 0.000 0.866 209 L CB -0.053 41.704 42.059 -0.502 0.000 1.132 209 L HN 0.382 nan 8.230 nan 0.000 0.486 210 W N 0.506 121.707 121.300 -0.165 0.000 2.975 210 W HA 0.462 5.122 4.660 -0.001 0.000 0.316 210 W C 1.081 177.492 176.519 -0.180 0.000 1.131 210 W CA -0.701 56.440 57.345 -0.339 0.000 1.624 210 W CB -0.518 28.370 29.460 -0.954 0.000 1.038 210 W HN -0.104 nan 8.180 nan 0.000 0.571 211 A N 1.693 124.602 122.820 0.149 0.000 2.292 211 A HA 0.256 4.576 4.320 -0.001 0.000 0.265 211 A C 0.694 178.450 177.584 0.287 0.000 1.133 211 A CA -0.246 51.967 52.037 0.293 0.000 0.807 211 A CB -0.092 19.039 19.000 0.219 0.000 1.102 211 A HN 0.012 nan 8.150 nan 0.000 0.502 212 N N 0.678 119.551 118.700 0.288 0.000 2.356 212 N HA -0.022 4.718 4.740 -0.001 0.000 0.252 212 N C 1.052 176.696 175.510 0.222 0.000 1.241 212 N CA 0.327 53.512 53.050 0.225 0.000 0.861 212 N CB 0.418 39.025 38.487 0.199 0.000 1.075 212 N HN 0.681 nan 8.380 nan 0.000 0.461 213 E N 1.453 121.754 120.200 0.170 0.000 2.130 213 E HA -0.275 4.074 4.350 -0.001 0.000 0.196 213 E C 1.261 177.952 176.600 0.152 0.000 0.998 213 E CA 1.272 57.763 56.400 0.152 0.000 0.806 213 E CB 0.027 29.795 29.700 0.114 0.000 0.738 213 E HN 0.733 nan 8.360 nan 0.000 0.459 214 E N 0.765 121.049 120.200 0.139 0.000 2.331 214 E HA -0.207 4.142 4.350 -0.001 0.000 0.199 214 E C 0.735 177.438 176.600 0.171 0.000 1.008 214 E CA 1.268 57.746 56.400 0.130 0.000 0.843 214 E CB 0.066 29.823 29.700 0.094 0.000 0.761 214 E HN 0.157 nan 8.360 nan 0.000 0.507 215 D N 0.043 120.579 120.400 0.227 0.000 2.469 215 D HA 0.113 4.753 4.640 -0.001 0.000 0.213 215 D C 1.408 177.902 176.300 0.324 0.000 1.135 215 D CA -0.148 53.986 54.000 0.225 0.000 0.834 215 D CB 0.121 41.069 40.800 0.247 0.000 1.009 215 D HN 0.151 nan 8.370 nan 0.000 0.507 216 R N 0.511 121.195 120.500 0.306 0.000 2.105 216 R HA -0.065 4.275 4.340 -0.001 0.000 0.239 216 R C 2.037 178.465 176.300 0.213 0.000 1.135 216 R CA 0.831 57.109 56.100 0.296 0.000 0.967 216 R CB -0.198 30.220 30.300 0.197 0.000 0.861 216 R HN 0.044 nan 8.270 nan 0.000 0.442 217 V N 0.771 120.775 119.914 0.151 0.000 2.307 217 V HA -0.245 3.875 4.120 -0.001 0.000 0.245 217 V C 1.940 178.065 176.094 0.053 0.000 1.045 217 V CA 1.784 64.138 62.300 0.089 0.000 1.024 217 V CB -0.561 31.306 31.823 0.074 0.000 0.651 217 V HN 0.228 nan 8.190 nan 0.000 0.449 218 F N -0.110 119.771 119.950 -0.114 0.000 2.091 218 F HA -0.256 4.271 4.527 -0.001 0.000 0.299 218 F C 2.018 177.616 175.800 -0.338 0.000 1.103 218 F CA 1.887 59.714 58.000 -0.288 0.000 1.228 218 F CB -0.439 38.270 39.000 -0.484 0.000 0.984 218 F HN 0.176 nan 8.300 nan 0.000 0.477 219 W N 0.878 122.138 121.300 -0.067 0.000 2.374 219 W HA -0.121 4.539 4.660 -0.001 0.000 0.288 219 W C 2.652 179.057 176.519 -0.190 0.000 1.218 219 W CA 1.288 58.527 57.345 -0.178 0.000 1.245 219 W CB -0.357 29.143 29.460 0.067 0.000 1.126 219 W HN -0.051 nan 8.180 nan 0.000 0.545 220 K N 0.941 121.382 120.400 0.068 0.000 2.097 220 K HA -0.193 4.127 4.320 -0.001 0.000 0.205 220 K C 1.633 178.186 176.600 -0.077 0.000 1.050 220 K CA 1.653 57.937 56.287 -0.005 0.000 0.938 220 K CB -0.122 32.376 32.500 -0.004 0.000 0.718 220 K HN 0.161 nan 8.250 nan 0.000 0.442 221 E N -0.084 120.014 120.200 -0.171 0.000 2.106 221 E HA -0.157 4.193 4.350 -0.001 0.000 0.192 221 E C 1.944 178.383 176.600 -0.269 0.000 0.984 221 E CA 0.890 57.161 56.400 -0.216 0.000 0.806 221 E CB -0.062 29.481 29.700 -0.261 0.000 0.750 221 E HN 0.389 nan 8.360 nan 0.000 0.458 222 A N 1.682 124.231 122.820 -0.452 0.000 1.898 222 A HA -0.079 4.240 4.320 -0.001 0.000 0.216 222 A C 2.417 180.048 177.584 0.077 0.000 1.181 222 A CA 1.547 53.368 52.037 -0.360 0.000 0.620 222 A CB -0.573 17.990 19.000 -0.728 0.000 0.819 222 A HN 0.282 nan 8.150 nan 0.000 0.442 223 A N -0.141 122.786 122.820 0.178 0.000 1.877 223 A HA -0.171 4.149 4.320 -0.001 0.000 0.216 223 A C 2.001 179.653 177.584 0.114 0.000 1.186 223 A CA 2.220 54.410 52.037 0.254 0.000 0.620 223 A CB -0.476 18.563 19.000 0.065 0.000 0.822 223 A HN 0.530 nan 8.150 nan 0.000 0.443 224 E N 0.403 120.618 120.200 0.025 0.000 2.072 224 E HA -0.030 4.319 4.350 -0.001 0.000 0.191 224 E C 1.976 178.586 176.600 0.017 0.000 0.985 224 E CA 1.647 58.046 56.400 -0.002 0.000 0.801 224 E CB -0.563 29.118 29.700 -0.031 0.000 0.750 224 E HN 0.435 nan 8.360 nan 0.000 0.452 225 A N -0.095 122.736 122.820 0.019 0.000 1.933 225 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 225 A C 2.455 180.118 177.584 0.132 0.000 1.175 225 A CA 1.848 53.907 52.037 0.036 0.000 0.628 225 A CB -0.696 18.294 19.000 -0.016 0.000 0.814 225 A HN 0.290 nan 8.150 nan 0.000 0.444 226 S N -0.692 115.153 115.700 0.241 0.000 2.383 226 S HA -0.097 4.373 4.470 -0.001 0.000 0.227 226 S C 2.070 176.789 174.600 0.199 0.000 1.026 226 S CA 1.019 59.461 58.200 0.404 0.000 0.981 226 S CB -0.256 63.325 63.200 0.635 0.000 0.818 226 S HN 0.584 nan 8.310 nan 0.000 0.472 227 R N 0.980 121.535 120.500 0.091 0.000 2.092 227 R HA -0.007 4.332 4.340 -0.001 0.000 0.231 227 R C 2.108 178.296 176.300 -0.187 0.000 1.119 227 R CA 0.963 57.034 56.100 -0.049 0.000 0.970 227 R CB -0.215 30.057 30.300 -0.047 0.000 0.864 227 R HN 0.328 nan 8.270 nan 0.000 0.440 228 E N 0.111 120.249 120.200 -0.103 0.000 2.072 228 E HA -0.181 4.169 4.350 -0.001 0.000 0.190 228 E C 1.728 178.259 176.600 -0.115 0.000 0.982 228 E CA 0.941 57.256 56.400 -0.142 0.000 0.803 228 E CB -0.345 29.320 29.700 -0.058 0.000 0.755 228 E HN 0.319 nan 8.360 nan 0.000 0.453 229 Y N 1.607 121.816 120.300 -0.152 0.000 2.128 229 Y HA -0.187 4.363 4.550 -0.000 0.000 0.284 229 Y C 2.207 177.991 175.900 -0.194 0.000 1.154 229 Y CA 1.372 59.379 58.100 -0.155 0.000 1.149 229 Y CB -0.448 37.898 38.460 -0.191 0.000 0.976 229 Y HN -0.051 nan 8.280 nan 0.000 0.505 230 L N -0.045 121.029 121.223 -0.248 0.000 2.127 230 L HA -0.260 4.080 4.340 -0.001 0.000 0.211 230 L C 2.363 179.060 176.870 -0.288 0.000 1.089 230 L CA 1.578 56.263 54.840 -0.258 0.000 0.757 230 L CB -0.504 41.493 42.059 -0.103 0.000 0.899 230 L HN 0.204 nan 8.230 nan 0.000 0.434 231 K N 0.435 120.502 120.400 -0.556 0.000 2.097 231 K HA -0.151 4.169 4.320 -0.001 0.000 0.206 231 K C 1.954 178.487 176.600 -0.110 0.000 1.049 231 K CA 1.596 57.587 56.287 -0.494 0.000 0.933 231 K CB -0.148 31.927 32.500 -0.707 0.000 0.717 231 K HN 0.475 nan 8.250 nan 0.000 0.442 232 I N -3.221 117.237 120.570 -0.187 0.000 3.226 232 I HA 0.123 4.292 4.170 -0.001 0.000 0.277 232 I C 2.067 178.085 176.117 -0.164 0.000 1.243 232 I CA 0.518 61.739 61.300 -0.132 0.000 1.459 232 I CB -0.029 37.904 38.000 -0.112 0.000 1.093 232 I HN -0.133 nan 8.210 nan 0.000 0.453 233 A N 0.825 123.475 122.820 -0.284 0.000 1.935 233 A HA 0.107 4.427 4.320 -0.001 0.000 0.214 233 A C 1.281 178.838 177.584 -0.045 0.000 1.178 233 A CA 0.402 52.283 52.037 -0.260 0.000 0.640 233 A CB -0.824 17.878 19.000 -0.495 0.000 0.825 233 A HN 0.575 nan 8.150 nan 0.000 0.447 234 C N 0.797 120.127 119.300 0.049 0.000 2.585 234 C HA 0.368 4.827 4.460 -0.001 0.000 0.406 234 C C 0.710 175.758 174.990 0.097 0.000 1.312 234 C CA -0.582 58.513 59.018 0.128 0.000 1.924 234 C CB -1.273 26.606 27.740 0.231 0.000 2.578 234 C HN 0.627 nan 8.230 nan 0.000 0.580 235 H N 6.208 125.274 119.070 -0.008 0.000 3.094 235 H HA 0.051 4.607 4.556 -0.001 0.000 0.320 235 H C -1.009 174.299 175.328 -0.033 0.000 1.000 235 H CA -0.425 55.601 56.048 -0.037 0.000 1.413 235 H CB 0.827 30.530 29.762 -0.099 0.000 1.405 235 H HN 0.466 nan 8.280 nan 0.000 0.586 236 P HA -0.163 nan 4.420 nan 0.000 0.220 236 P C 0.364 177.586 177.300 -0.132 0.000 1.148 236 P CA 1.204 64.166 63.100 -0.230 0.000 0.803 236 P CB 0.590 32.145 31.700 -0.242 0.000 0.782 237 E N -0.471 119.703 120.200 -0.044 0.000 2.132 237 E HA -0.024 4.325 4.350 -0.001 0.000 0.193 237 E C 2.137 178.794 176.600 0.095 0.000 0.951 237 E CA 1.753 58.222 56.400 0.115 0.000 0.843 237 E CB -1.239 28.583 29.700 0.204 0.000 0.807 237 E HN 0.358 nan 8.360 nan 0.000 0.467 238 T N -2.413 112.232 114.554 0.153 0.000 3.035 238 T HA 0.213 4.563 4.350 -0.001 0.000 0.259 238 T C 1.634 176.193 174.700 -0.236 0.000 1.078 238 T CA 1.141 63.108 62.100 -0.223 0.000 1.132 238 T CB 0.177 68.641 68.868 -0.673 0.000 0.900 238 T HN 0.287 nan 8.240 nan 0.000 0.480 239 G N 1.365 110.107 108.800 -0.098 0.000 2.179 239 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.260 239 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.260 239 G C -0.020 174.818 174.900 -0.104 0.000 0.977 239 G CA 0.206 45.245 45.100 -0.102 0.000 0.641 239 G HN 0.659 nan 8.290 nan 0.000 0.533 240 L N 0.930 122.021 121.223 -0.221 0.000 2.367 240 L HA 0.601 4.941 4.340 -0.001 0.000 0.275 240 L C 0.882 177.815 176.870 0.105 0.000 1.129 240 L CA 0.076 54.774 54.840 -0.237 0.000 0.839 240 L CB 1.226 42.928 42.059 -0.595 0.000 1.133 240 L HN 0.343 nan 8.230 nan 0.000 0.453 241 A N 6.094 129.113 122.820 0.331 0.000 2.325 241 A HA 0.826 5.146 4.320 -0.001 0.000 0.333 241 A C -2.453 175.322 177.584 0.317 0.000 1.155 241 A CA -1.670 50.531 52.037 0.274 0.000 0.814 241 A CB 1.023 20.166 19.000 0.238 0.000 1.206 241 A HN 0.450 nan 8.150 nan 0.000 0.482 242 P HA 0.195 nan 4.420 nan 0.000 0.276 242 P C 0.058 177.410 177.300 0.087 0.000 1.252 242 P CA -0.088 63.081 63.100 0.115 0.000 0.802 242 P CB 1.093 32.808 31.700 0.024 0.000 1.035 243 E N 0.049 120.267 120.200 0.031 0.000 2.028 243 E HA -0.111 4.239 4.350 -0.001 0.000 0.191 243 E C 0.064 176.776 176.600 0.186 0.000 0.988 243 E CA 1.469 57.906 56.400 0.062 0.000 0.799 243 E CB -0.196 29.505 29.700 0.001 0.000 0.755 243 E HN 0.472 nan 8.360 nan 0.000 0.447 244 Y N -0.776 119.420 120.300 -0.173 0.000 2.446 244 Y HA 0.642 5.191 4.550 -0.000 0.000 0.338 244 Y C -0.065 175.664 175.900 -0.285 0.000 1.055 244 Y CA -2.056 55.871 58.100 -0.289 0.000 1.101 244 Y CB 1.822 39.979 38.460 -0.504 0.000 1.221 244 Y HN -0.101 nan 8.280 nan 0.000 0.460 245 A N 1.999 124.782 122.820 -0.062 0.000 2.547 245 A HA 0.672 4.992 4.320 -0.001 0.000 0.297 245 A C -1.874 175.665 177.584 -0.075 0.000 1.056 245 A CA -0.773 51.193 52.037 -0.117 0.000 0.688 245 A CB 0.748 19.777 19.000 0.049 0.000 1.282 245 A HN 0.552 nan 8.150 nan 0.000 0.400 246 Y N 0.297 120.627 120.300 0.051 0.000 2.296 246 Y HA 0.226 4.776 4.550 -0.001 0.000 0.343 246 Y C 1.355 177.373 175.900 0.197 0.000 1.292 246 Y CA 0.641 58.755 58.100 0.023 0.000 1.490 246 Y CB 0.128 38.581 38.460 -0.013 0.000 1.359 246 Y HN 0.725 nan 8.280 nan 0.000 0.599 247 Y N 0.460 120.984 120.300 0.373 0.000 2.333 247 Y HA -0.206 4.344 4.550 -0.001 0.000 0.290 247 Y C 1.932 178.034 175.900 0.336 0.000 1.144 247 Y CA 1.371 59.636 58.100 0.275 0.000 1.228 247 Y CB -1.017 37.524 38.460 0.135 0.000 0.985 247 Y HN 0.635 nan 8.280 nan 0.000 0.542 248 D N -1.919 118.724 120.400 0.406 0.000 2.378 248 D HA 0.080 4.719 4.640 -0.001 0.000 0.227 248 D C 1.993 178.419 176.300 0.209 0.000 1.012 248 D CA 1.073 55.228 54.000 0.258 0.000 0.905 248 D CB -0.328 40.570 40.800 0.164 0.000 0.895 248 D HN 0.348 nan 8.370 nan 0.000 0.532 249 G N -0.363 108.590 108.800 0.255 0.000 2.284 249 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.230 249 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.230 249 G C 0.623 175.541 174.900 0.030 0.000 1.021 249 G CA 0.369 45.485 45.100 0.027 0.000 0.619 249 G HN 0.838 nan 8.290 nan 0.000 0.510 250 T N 0.443 115.067 114.554 0.118 0.000 2.813 250 T HA 0.561 4.911 4.350 -0.001 0.000 0.297 250 T C -2.362 172.381 174.700 0.072 0.000 1.036 250 T CA -0.918 61.249 62.100 0.110 0.000 1.044 250 T CB 1.716 70.677 68.868 0.155 0.000 0.993 250 T HN 0.157 nan 8.240 nan 0.000 0.535 251 P HA 0.238 nan 4.420 nan 0.000 0.271 251 P C -0.600 176.547 177.300 -0.254 0.000 1.216 251 P CA -0.423 62.609 63.100 -0.113 0.000 0.776 251 P CB 0.305 31.955 31.700 -0.082 0.000 0.881 252 N N 2.349 120.736 118.700 -0.521 0.000 2.609 252 N HA 0.073 4.812 4.740 -0.001 0.000 0.234 252 N C -0.458 174.798 175.510 -0.424 0.000 1.001 252 N CA -0.071 52.516 53.050 -0.771 0.000 0.926 252 N CB -0.159 37.540 38.487 -1.314 0.000 1.130 252 N HN 0.181 nan 8.380 nan 0.000 0.510 253 D N 2.184 122.420 120.400 -0.274 0.000 2.388 253 D HA 0.112 4.752 4.640 -0.001 0.000 0.221 253 D C 0.888 177.086 176.300 -0.171 0.000 1.133 253 D CA 0.105 53.941 54.000 -0.273 0.000 0.831 253 D CB 0.412 41.053 40.800 -0.264 0.000 0.962 253 D HN 0.564 nan 8.370 nan 0.000 0.502 254 E N 0.060 120.176 120.200 -0.140 0.000 2.130 254 E HA -0.163 4.187 4.350 -0.001 0.000 0.196 254 E C 0.908 177.475 176.600 -0.056 0.000 0.998 254 E CA 0.892 57.249 56.400 -0.073 0.000 0.806 254 E CB 0.256 29.919 29.700 -0.062 0.000 0.738 254 E HN 0.099 nan 8.360 nan 0.000 0.459 255 K N -1.213 119.151 120.400 -0.059 0.000 2.469 255 K HA 0.201 4.520 4.320 -0.001 0.000 0.204 255 K C 0.584 177.076 176.600 -0.180 0.000 1.047 255 K CA 0.519 56.794 56.287 -0.021 0.000 1.072 255 K CB 1.489 34.073 32.500 0.139 0.000 0.863 255 K HN 0.217 nan 8.250 nan 0.000 0.530 256 G N 1.201 109.838 108.800 -0.271 0.000 2.131 256 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.223 256 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.223 256 G C 0.167 174.649 174.900 -0.697 0.000 0.990 256 G CA -0.163 44.677 45.100 -0.433 0.000 0.671 256 G HN 0.334 nan 8.290 nan 0.000 0.521 257 Y N 0.375 120.311 120.300 -0.606 0.000 2.571 257 Y HA 0.420 4.970 4.550 -0.000 0.000 0.275 257 Y C 2.213 177.730 175.900 -0.638 0.000 1.179 257 Y CA 0.428 58.053 58.100 -0.792 0.000 1.242 257 Y CB 0.859 38.306 38.460 -1.688 0.000 1.126 257 Y HN 0.269 nan 8.280 nan 0.000 0.524 258 G N -0.840 107.612 108.800 -0.580 0.000 3.383 258 G HA2 0.067 4.027 3.960 -0.001 0.000 0.251 258 G HA3 0.067 4.027 3.960 -0.001 0.000 0.251 258 G C 0.266 174.862 174.900 -0.507 0.000 1.203 258 G CA 0.003 44.795 45.100 -0.512 0.000 0.852 258 G HN 0.248 nan 8.290 nan 0.000 0.531 259 H N -1.246 117.789 119.070 -0.059 0.000 2.995 259 H HA 0.364 4.920 4.556 -0.000 0.000 0.305 259 H C -1.142 174.280 175.328 0.157 0.000 1.510 259 H CA -1.560 54.523 56.048 0.058 0.000 1.376 259 H CB 0.895 30.642 29.762 -0.024 0.000 1.918 259 H HN -0.041 nan 8.280 nan 0.000 0.709 260 F N 1.841 121.971 119.950 0.299 0.000 2.368 260 F HA 0.347 4.874 4.527 -0.000 0.000 0.362 260 F C -1.101 174.972 175.800 0.455 0.000 1.137 260 F CA -0.197 58.000 58.000 0.329 0.000 1.161 260 F CB -0.345 38.869 39.000 0.356 0.000 1.265 260 F HN 0.309 nan 8.300 nan 0.000 0.530 261 F N 2.063 121.773 119.950 -0.399 0.000 3.049 261 F HA 0.226 4.752 4.527 -0.001 0.000 0.329 261 F C 1.561 176.763 175.800 -0.997 0.000 1.208 261 F CA -0.528 57.190 58.000 -0.469 0.000 0.956 261 F CB 1.033 39.867 39.000 -0.275 0.000 1.469 261 F HN 0.209 nan 8.300 nan 0.000 0.516 262 S N 0.648 115.573 115.700 -1.291 0.000 2.444 262 S HA -0.355 4.115 4.470 -0.001 0.000 0.274 262 S C 1.168 175.401 174.600 -0.611 0.000 1.130 262 S CA 2.447 60.018 58.200 -1.047 0.000 1.243 262 S CB -0.684 62.141 63.200 -0.625 0.000 1.166 262 S HN 0.695 nan 8.310 nan 0.000 0.439 263 D N 0.844 121.076 120.400 -0.281 0.000 2.092 263 D HA -0.049 4.591 4.640 -0.001 0.000 0.193 263 D C 2.294 178.588 176.300 -0.010 0.000 0.994 263 D CA 1.470 55.469 54.000 -0.002 0.000 0.828 263 D CB -0.596 40.271 40.800 0.112 0.000 0.963 263 D HN 0.357 nan 8.370 nan 0.000 0.450 264 S N -0.025 115.576 115.700 -0.164 0.000 2.392 264 S HA -0.233 4.237 4.470 -0.001 0.000 0.232 264 S C 1.783 176.420 174.600 0.062 0.000 1.041 264 S CA 0.948 59.094 58.200 -0.091 0.000 1.026 264 S CB -0.560 62.439 63.200 -0.336 0.000 0.845 264 S HN 0.307 nan 8.310 nan 0.000 0.465 265 Y N 1.703 121.925 120.300 -0.131 0.000 2.241 265 Y HA -0.101 4.448 4.550 -0.001 0.000 0.286 265 Y C 2.318 178.276 175.900 0.096 0.000 1.166 265 Y CA 0.431 58.536 58.100 0.008 0.000 1.203 265 Y CB -0.891 37.561 38.460 -0.013 0.000 0.977 265 Y HN 0.258 nan 8.280 nan 0.000 0.529 266 R N -0.539 120.121 120.500 0.267 0.000 2.237 266 R HA -0.057 4.283 4.340 -0.001 0.000 0.219 266 R C 2.143 178.557 176.300 0.190 0.000 1.080 266 R CA 0.810 57.033 56.100 0.205 0.000 0.995 266 R CB -0.432 30.011 30.300 0.238 0.000 0.875 266 R HN 0.187 nan 8.270 nan 0.000 0.462 267 V N 1.047 121.101 119.914 0.233 0.000 2.287 267 V HA -0.289 3.831 4.120 -0.001 0.000 0.248 267 V C 2.452 178.649 176.094 0.171 0.000 1.053 267 V CA 2.133 64.567 62.300 0.224 0.000 1.027 267 V CB -0.693 31.291 31.823 0.268 0.000 0.646 267 V HN 0.413 nan 8.190 nan 0.000 0.447 268 A N -0.290 122.632 122.820 0.171 0.000 1.933 268 A HA -0.071 4.248 4.320 -0.001 0.000 0.218 268 A C 2.388 179.990 177.584 0.029 0.000 1.175 268 A CA 2.019 54.114 52.037 0.097 0.000 0.628 268 A CB -0.655 18.407 19.000 0.103 0.000 0.814 268 A HN 0.572 nan 8.150 nan 0.000 0.444 269 A N 0.450 123.286 122.820 0.026 0.000 1.873 269 A HA -0.160 4.160 4.320 -0.001 0.000 0.215 269 A C 1.917 179.446 177.584 -0.090 0.000 1.186 269 A CA 1.611 53.626 52.037 -0.037 0.000 0.616 269 A CB -0.604 18.387 19.000 -0.016 0.000 0.823 269 A HN 0.532 nan 8.150 nan 0.000 0.442 270 N N 0.452 119.130 118.700 -0.036 0.000 2.104 270 N HA -0.137 4.603 4.740 -0.001 0.000 0.190 270 N C 1.645 177.042 175.510 -0.188 0.000 1.024 270 N CA 1.690 54.692 53.050 -0.080 0.000 0.853 270 N CB -0.543 37.991 38.487 0.077 0.000 1.008 270 N HN 0.575 nan 8.380 nan 0.000 0.424 271 I N 0.624 121.165 120.570 -0.049 0.000 2.286 271 I HA -0.170 4.000 4.170 -0.001 0.000 0.248 271 I C 2.425 178.476 176.117 -0.110 0.000 1.115 271 I CA 1.251 62.540 61.300 -0.020 0.000 1.392 271 I CB -0.626 37.422 38.000 0.080 0.000 1.065 271 I HN 0.152 nan 8.210 nan 0.000 0.418 272 G N 1.006 109.727 108.800 -0.132 0.000 2.404 272 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.215 272 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.215 272 G C 1.622 176.365 174.900 -0.262 0.000 1.174 272 G CA 0.477 45.487 45.100 -0.150 0.000 0.780 272 G HN 0.234 nan 8.290 nan 0.000 0.537 273 L N 1.087 122.050 121.223 -0.434 0.000 2.083 273 L HA 0.004 4.344 4.340 -0.001 0.000 0.209 273 L C 2.229 178.604 176.870 -0.825 0.000 1.083 273 L CA 2.524 56.927 54.840 -0.730 0.000 0.752 273 L CB -0.636 40.831 42.059 -0.987 0.000 0.899 273 L HN 0.312 nan 8.230 nan 0.000 0.433 274 D N -0.769 119.118 120.400 -0.855 0.000 2.144 274 D HA -0.173 4.467 4.640 -0.001 0.000 0.199 274 D C 2.113 178.374 176.300 -0.065 0.000 0.984 274 D CA 1.327 55.036 54.000 -0.485 0.000 0.834 274 D CB 0.031 40.618 40.800 -0.355 0.000 0.955 274 D HN 0.414 nan 8.370 nan 0.000 0.465 275 A N 0.130 122.897 122.820 -0.088 0.000 1.902 275 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 275 A C 2.190 179.794 177.584 0.034 0.000 1.181 275 A CA 1.871 53.917 52.037 0.014 0.000 0.623 275 A CB -0.792 18.205 19.000 -0.004 0.000 0.818 275 A HN 0.271 nan 8.150 nan 0.000 0.443 276 E N -0.986 119.201 120.200 -0.022 0.000 2.106 276 E HA -0.161 4.189 4.350 -0.001 0.000 0.192 276 E C 1.642 178.340 176.600 0.164 0.000 0.984 276 E CA 1.291 57.719 56.400 0.045 0.000 0.806 276 E CB -0.303 29.415 29.700 0.031 0.000 0.750 276 E HN 0.694 nan 8.360 nan 0.000 0.458 277 W N -0.706 120.519 121.300 -0.126 0.000 2.444 277 W HA 0.097 4.756 4.660 -0.000 0.000 0.308 277 W C 1.519 177.727 176.519 -0.517 0.000 1.183 277 W CA 0.625 57.787 57.345 -0.304 0.000 1.340 277 W CB -0.911 28.377 29.460 -0.286 0.000 1.138 277 W HN 0.047 nan 8.180 nan 0.000 0.510 278 F N -0.024 120.069 119.950 0.239 0.000 2.639 278 F HA 0.520 5.047 4.527 -0.001 0.000 0.302 278 F C 1.011 176.944 175.800 0.221 0.000 1.097 278 F CA 0.524 58.630 58.000 0.178 0.000 1.294 278 F CB -0.082 38.960 39.000 0.069 0.000 1.027 278 F HN -0.058 nan 8.300 nan 0.000 0.550 279 G N 0.102 109.060 108.800 0.262 0.000 2.697 279 G HA2 0.224 4.184 3.960 -0.001 0.000 0.686 279 G HA3 0.224 4.184 3.960 -0.001 0.000 0.686 279 G C -0.015 174.970 174.900 0.141 0.000 1.179 279 G CA -0.888 44.328 45.100 0.193 0.000 0.765 279 G HN 0.503 nan 8.290 nan 0.000 0.649 280 G N -0.225 108.633 108.800 0.097 0.000 2.599 280 G HA2 0.881 4.841 3.960 -0.001 0.000 0.264 280 G HA3 0.881 4.841 3.960 -0.001 0.000 0.264 280 G C 0.538 175.495 174.900 0.095 0.000 1.200 280 G CA 0.957 46.106 45.100 0.081 0.000 0.896 280 G HN 2.218 nan 8.290 nan 0.000 0.536 281 S N -1.130 114.632 115.700 0.104 0.000 2.579 281 S HA 0.386 4.856 4.470 -0.001 0.000 0.272 281 S C 0.473 175.144 174.600 0.118 0.000 1.141 281 S CA -0.476 57.798 58.200 0.124 0.000 0.843 281 S CB 2.203 65.507 63.200 0.174 0.000 1.122 281 S HN 0.515 nan 8.310 nan 0.000 0.468 282 E N 0.692 120.963 120.200 0.118 0.000 2.051 282 E HA -0.078 4.272 4.350 -0.001 0.000 0.192 282 E C 1.478 178.140 176.600 0.103 0.000 0.991 282 E CA 2.060 58.514 56.400 0.091 0.000 0.799 282 E CB -0.312 29.441 29.700 0.089 0.000 0.748 282 E HN 0.779 nan 8.360 nan 0.000 0.449 283 W N 0.577 121.886 121.300 0.014 0.000 2.335 283 W HA -0.198 4.462 4.660 -0.000 0.000 0.311 283 W C 2.448 178.975 176.519 0.014 0.000 1.213 283 W CA 2.143 59.495 57.345 0.011 0.000 1.274 283 W CB -0.511 28.954 29.460 0.009 0.000 1.148 283 W HN -0.012 nan 8.180 nan 0.000 0.498 284 S N 0.350 116.164 115.700 0.189 0.000 2.368 284 S HA -0.208 4.261 4.470 -0.001 0.000 0.225 284 S C 2.005 176.511 174.600 -0.157 0.000 1.030 284 S CA 1.585 59.789 58.200 0.007 0.000 0.999 284 S CB -1.055 62.246 63.200 0.169 0.000 0.844 284 S HN 0.414 nan 8.310 nan 0.000 0.459 285 A N 1.742 124.517 122.820 -0.076 0.000 1.877 285 A HA -0.158 4.161 4.320 -0.001 0.000 0.216 285 A C 1.996 179.503 177.584 -0.128 0.000 1.186 285 A CA 1.512 53.507 52.037 -0.069 0.000 0.620 285 A CB -0.595 18.392 19.000 -0.022 0.000 0.822 285 A HN 0.574 nan 8.150 nan 0.000 0.443 286 E N -0.684 119.404 120.200 -0.186 0.000 2.110 286 E HA -0.222 4.128 4.350 -0.001 0.000 0.193 286 E C 2.002 178.412 176.600 -0.317 0.000 0.988 286 E CA 1.211 57.484 56.400 -0.212 0.000 0.804 286 E CB -0.121 29.455 29.700 -0.207 0.000 0.745 286 E HN 0.739 nan 8.360 nan 0.000 0.458 287 E N 1.462 121.322 120.200 -0.567 0.000 2.051 287 E HA -0.181 4.169 4.350 -0.001 0.000 0.192 287 E C 1.907 178.332 176.600 -0.292 0.000 0.991 287 E CA 1.096 57.125 56.400 -0.619 0.000 0.799 287 E CB -0.133 28.879 29.700 -1.147 0.000 0.748 287 E HN 0.105 nan 8.360 nan 0.000 0.449 288 I N 1.438 121.884 120.570 -0.206 0.000 2.286 288 I HA -0.192 3.978 4.170 -0.001 0.000 0.248 288 I C 1.680 177.789 176.117 -0.013 0.000 1.115 288 I CA 1.061 62.316 61.300 -0.075 0.000 1.392 288 I CB -1.462 36.516 38.000 -0.036 0.000 1.065 288 I HN 0.197 nan 8.210 nan 0.000 0.418 289 N N 1.300 119.992 118.700 -0.013 0.000 2.223 289 N HA -0.155 4.585 4.740 -0.001 0.000 0.185 289 N C 1.765 177.315 175.510 0.066 0.000 1.016 289 N CA 1.041 54.144 53.050 0.088 0.000 0.863 289 N CB -0.139 38.382 38.487 0.058 0.000 0.983 289 N HN 0.447 nan 8.380 nan 0.000 0.429 290 K N 0.494 120.873 120.400 -0.035 0.000 2.031 290 K HA 0.065 4.385 4.320 -0.001 0.000 0.205 290 K C 2.084 178.641 176.600 -0.072 0.000 1.049 290 K CA 0.736 56.988 56.287 -0.058 0.000 0.939 290 K CB -0.073 32.364 32.500 -0.104 0.000 0.717 290 K HN 0.113 nan 8.250 nan 0.000 0.438 291 I N 1.665 122.193 120.570 -0.069 0.000 2.127 291 I HA -0.335 3.834 4.170 -0.001 0.000 0.241 291 I C 2.492 178.644 176.117 0.059 0.000 1.075 291 I CA 1.510 62.792 61.300 -0.030 0.000 1.334 291 I CB -0.420 37.595 38.000 0.025 0.000 1.040 291 I HN 0.239 nan 8.210 nan 0.000 0.405 292 Q N 0.655 120.475 119.800 0.033 0.000 2.135 292 Q HA -0.200 4.139 4.340 -0.001 0.000 0.204 292 Q C 2.449 178.217 176.000 -0.387 0.000 0.981 292 Q CA 1.690 57.480 55.803 -0.021 0.000 0.856 292 Q CB -0.322 28.468 28.738 0.086 0.000 0.902 292 Q HN 0.602 nan 8.270 nan 0.000 0.425 293 A N 0.778 123.304 122.820 -0.491 0.000 1.902 293 A HA -0.191 4.129 4.320 -0.001 0.000 0.217 293 A C 1.858 179.182 177.584 -0.433 0.000 1.181 293 A CA 1.100 52.676 52.037 -0.769 0.000 0.623 293 A CB -0.781 18.081 19.000 -0.230 0.000 0.818 293 A HN 0.444 nan 8.150 nan 0.000 0.443 294 F N -0.599 119.089 119.950 -0.436 0.000 2.161 294 F HA -0.126 4.401 4.527 -0.001 0.000 0.300 294 F C 1.456 176.867 175.800 -0.648 0.000 1.089 294 F CA 1.410 59.074 58.000 -0.560 0.000 1.282 294 F CB -0.212 38.344 39.000 -0.741 0.000 1.010 294 F HN 0.193 nan 8.300 nan 0.000 0.485 295 F N -0.266 119.471 119.950 -0.355 0.000 2.765 295 F HA 0.309 4.836 4.527 -0.000 0.000 0.302 295 F C 2.225 177.885 175.800 -0.233 0.000 1.111 295 F CA 0.411 58.213 58.000 -0.330 0.000 1.359 295 F CB -1.058 37.820 39.000 -0.202 0.000 1.097 295 F HN 0.036 nan 8.300 nan 0.000 0.577 296 A N 0.433 123.128 122.820 -0.208 0.000 1.948 296 A HA -0.226 4.093 4.320 -0.001 0.000 0.220 296 A C 1.715 179.258 177.584 -0.068 0.000 1.177 296 A CA 2.160 54.090 52.037 -0.178 0.000 0.636 296 A CB -0.709 18.048 19.000 -0.405 0.000 0.815 296 A HN 0.406 nan 8.150 nan 0.000 0.449 297 D N -1.026 119.298 120.400 -0.126 0.000 2.427 297 D HA 0.173 4.813 4.640 -0.001 0.000 0.224 297 D C -0.080 176.189 176.300 -0.051 0.000 1.157 297 D CA -0.035 53.918 54.000 -0.078 0.000 0.828 297 D CB -0.079 40.656 40.800 -0.107 0.000 0.974 297 D HN 0.329 nan 8.370 nan 0.000 0.498 298 K N 0.482 120.894 120.400 0.020 0.000 2.324 298 K HA 0.300 4.620 4.320 -0.001 0.000 0.253 298 K C -0.289 176.429 176.600 0.197 0.000 0.932 298 K CA -0.789 55.579 56.287 0.135 0.000 0.799 298 K CB 2.203 34.841 32.500 0.231 0.000 1.154 298 K HN -0.095 nan 8.250 nan 0.000 0.425 299 E N 2.430 122.676 120.200 0.078 0.000 2.249 299 E HA 0.121 4.471 4.350 -0.001 0.000 0.280 299 E C -1.944 174.402 176.600 -0.424 0.000 1.016 299 E CA -2.238 54.113 56.400 -0.081 0.000 0.830 299 E CB 1.138 30.806 29.700 -0.053 0.000 1.081 299 E HN 0.283 nan 8.360 nan 0.000 0.395 300 P HA -0.198 nan 4.420 nan 0.000 0.216 300 P C 0.547 177.460 177.300 -0.645 0.000 1.157 300 P CA 1.447 63.790 63.100 -1.263 0.000 0.880 300 P CB 0.348 31.734 31.700 -0.522 0.000 0.791 301 E N -1.312 118.717 120.200 -0.285 0.000 2.333 301 E HA -0.167 4.183 4.350 -0.001 0.000 0.198 301 E C 1.258 177.827 176.600 -0.053 0.000 1.007 301 E CA 1.122 57.453 56.400 -0.115 0.000 0.845 301 E CB -0.656 29.008 29.700 -0.061 0.000 0.766 301 E HN 0.329 nan 8.360 nan 0.000 0.507 302 D N -1.390 118.972 120.400 -0.063 0.000 2.433 302 D HA -0.020 4.620 4.640 -0.001 0.000 0.211 302 D C -0.640 175.808 176.300 0.247 0.000 1.114 302 D CA -0.222 53.823 54.000 0.075 0.000 0.837 302 D CB 0.197 41.044 40.800 0.079 0.000 0.984 302 D HN -0.039 nan 8.370 nan 0.000 0.505 303 Y N 1.607 122.035 120.300 0.214 0.000 2.717 303 Y HA 0.152 4.701 4.550 -0.001 0.000 0.330 303 Y C 1.362 177.406 175.900 0.239 0.000 1.217 303 Y CA 0.028 58.337 58.100 0.349 0.000 1.506 303 Y CB 0.216 38.847 38.460 0.285 0.000 1.268 303 Y HN -0.096 nan 8.280 nan 0.000 0.561 304 R N 1.722 122.377 120.500 0.259 0.000 3.084 304 R HA 0.502 4.842 4.340 -0.001 0.000 0.234 304 R C -0.356 175.840 176.300 -0.173 0.000 1.433 304 R CA -1.386 54.658 56.100 -0.092 0.000 1.053 304 R CB 1.072 31.175 30.300 -0.329 0.000 1.449 304 R HN 0.587 nan 8.270 nan 0.000 0.505 305 R N 0.846 121.298 120.500 -0.080 0.000 2.349 305 R HA 0.330 4.669 4.340 -0.001 0.000 0.299 305 R C -1.101 175.207 176.300 0.014 0.000 1.027 305 R CA -0.077 56.069 56.100 0.076 0.000 0.958 305 R CB 0.504 30.572 30.300 -0.386 0.000 1.047 305 R HN 0.462 nan 8.270 nan 0.000 0.468 306 Y N 1.859 122.474 120.300 0.526 0.000 2.536 306 Y HA 0.340 4.890 4.550 -0.001 0.000 0.347 306 Y C -0.004 176.131 175.900 0.391 0.000 1.000 306 Y CA -0.996 57.373 58.100 0.449 0.000 1.051 306 Y CB 1.653 40.301 38.460 0.313 0.000 1.259 306 Y HN 0.381 nan 8.280 nan 0.000 0.468 307 K N 2.426 123.076 120.400 0.416 0.000 2.258 307 K HA 0.211 4.530 4.320 -0.001 0.000 0.264 307 K C 1.268 177.966 176.600 0.164 0.000 1.007 307 K CA -0.210 56.273 56.287 0.327 0.000 0.941 307 K CB 0.823 33.403 32.500 0.133 0.000 0.966 307 K HN 0.802 nan 8.250 nan 0.000 0.480 308 I N -0.862 119.789 120.570 0.136 0.000 2.657 308 I HA -0.219 3.951 4.170 -0.001 0.000 0.261 308 I C 1.146 177.002 176.117 -0.435 0.000 1.212 308 I CA 1.386 62.655 61.300 -0.051 0.000 1.453 308 I CB -0.364 37.682 38.000 0.077 0.000 1.092 308 I HN 0.571 nan 8.210 nan 0.000 0.452 309 D N 1.150 121.293 120.400 -0.429 0.000 2.349 309 D HA 0.095 4.735 4.640 -0.001 0.000 0.224 309 D C 1.692 177.682 176.300 -0.516 0.000 1.029 309 D CA 0.830 54.376 54.000 -0.757 0.000 0.879 309 D CB 0.142 40.747 40.800 -0.324 0.000 0.906 309 D HN 0.550 nan 8.370 nan 0.000 0.528 310 G N 0.313 108.868 108.800 -0.409 0.000 2.213 310 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.226 310 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.226 310 G C 0.014 174.975 174.900 0.102 0.000 0.992 310 G CA 0.032 44.963 45.100 -0.281 0.000 0.632 310 G HN 0.532 nan 8.290 nan 0.000 0.511 311 E N 2.720 122.940 120.200 0.034 0.000 2.417 311 E HA 0.317 4.666 4.350 -0.001 0.000 0.261 311 E C -1.925 174.749 176.600 0.122 0.000 1.000 311 E CA -1.244 55.174 56.400 0.030 0.000 0.919 311 E CB 0.849 30.487 29.700 -0.104 0.000 0.955 311 E HN 0.281 nan 8.360 nan 0.000 0.455 312 P HA 0.106 nan 4.420 nan 0.000 0.284 312 P C -1.002 176.233 177.300 -0.107 0.000 1.253 312 P CA -0.068 63.124 63.100 0.153 0.000 0.800 312 P CB 0.554 32.392 31.700 0.229 0.000 0.961 313 F N 0.541 120.406 119.950 -0.141 0.000 2.408 313 F HA 0.231 4.758 4.527 -0.000 0.000 0.325 313 F C 2.242 177.974 175.800 -0.113 0.000 1.082 313 F CA -0.227 57.684 58.000 -0.149 0.000 1.032 313 F CB 0.984 39.853 39.000 -0.219 0.000 1.259 313 F HN 0.404 nan 8.300 nan 0.000 0.503 314 E N 0.859 121.127 120.200 0.113 0.000 2.152 314 E HA -0.159 4.191 4.350 -0.001 0.000 0.192 314 E C 0.428 177.061 176.600 0.055 0.000 0.983 314 E CA 0.370 56.803 56.400 0.056 0.000 0.818 314 E CB -0.036 29.686 29.700 0.035 0.000 0.758 314 E HN 0.659 nan 8.360 nan 0.000 0.467 315 E N 1.487 121.719 120.200 0.053 0.000 2.415 315 E HA -0.036 4.313 4.350 -0.001 0.000 0.263 315 E C -0.503 176.132 176.600 0.058 0.000 0.995 315 E CA -0.318 56.089 56.400 0.013 0.000 0.915 315 E CB 0.602 30.242 29.700 -0.101 0.000 0.951 315 E HN -0.051 nan 8.360 nan 0.000 0.449 316 K N 2.148 122.605 120.400 0.095 0.000 2.138 316 K HA 0.085 4.405 4.320 -0.001 0.000 0.251 316 K C -0.070 176.688 176.600 0.263 0.000 1.015 316 K CA -0.336 56.041 56.287 0.151 0.000 0.917 316 K CB 1.322 33.893 32.500 0.118 0.000 1.021 316 K HN 0.509 nan 8.250 nan 0.000 0.485 317 S N 0.983 116.865 115.700 0.303 0.000 2.533 317 S HA 0.004 4.474 4.470 -0.001 0.000 0.282 317 S C 1.117 175.800 174.600 0.139 0.000 1.304 317 S CA -0.504 57.889 58.200 0.322 0.000 1.063 317 S CB 0.220 63.639 63.200 0.363 0.000 0.881 317 S HN 0.489 nan 8.310 nan 0.000 0.493 318 L N 5.016 126.202 121.223 -0.061 0.000 2.313 318 L HA 0.222 4.562 4.340 -0.001 0.000 0.214 318 L C 0.468 177.056 176.870 -0.471 0.000 1.119 318 L CA 1.512 56.199 54.840 -0.256 0.000 0.809 318 L CB -0.162 41.681 42.059 -0.360 0.000 0.933 318 L HN 0.782 nan 8.230 nan 0.000 0.449 319 H N -0.435 118.707 119.070 0.121 0.000 2.439 319 H HA 0.306 4.862 4.556 -0.001 0.000 0.228 319 H C -1.927 173.537 175.328 0.226 0.000 1.423 319 H CA -1.403 54.781 56.048 0.226 0.000 1.386 319 H CB 0.536 30.522 29.762 0.372 0.000 1.641 319 H HN 0.171 nan 8.280 nan 0.000 0.508 320 P HA -0.110 nan 4.420 nan 0.000 0.218 320 P C 1.510 178.927 177.300 0.194 0.000 1.149 320 P CA 0.548 63.797 63.100 0.248 0.000 0.817 320 P CB 0.653 32.495 31.700 0.238 0.000 0.785 321 V N 0.628 120.660 119.914 0.196 0.000 2.427 321 V HA -0.104 4.016 4.120 -0.001 0.000 0.248 321 V C 2.900 179.084 176.094 0.151 0.000 1.051 321 V CA 2.331 64.753 62.300 0.203 0.000 1.048 321 V CB -1.793 30.175 31.823 0.242 0.000 0.666 321 V HN 0.172 nan 8.190 nan 0.000 0.456 322 G N -0.071 108.811 108.800 0.137 0.000 2.408 322 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.217 322 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.217 322 G C 1.562 176.411 174.900 -0.084 0.000 1.150 322 G CA 1.008 46.127 45.100 0.033 0.000 0.776 322 G HN 0.431 nan 8.290 nan 0.000 0.542 323 L N 0.912 121.988 121.223 -0.245 0.000 2.017 323 L HA 0.047 4.387 4.340 -0.001 0.000 0.208 323 L C 2.643 179.285 176.870 -0.380 0.000 1.073 323 L CA 1.357 55.808 54.840 -0.648 0.000 0.745 323 L CB -0.537 40.879 42.059 -1.072 0.000 0.894 323 L HN 0.263 nan 8.230 nan 0.000 0.432 324 I N -0.384 120.082 120.570 -0.173 0.000 2.163 324 I HA -0.336 3.833 4.170 -0.001 0.000 0.243 324 I C 2.591 178.581 176.117 -0.212 0.000 1.085 324 I CA 1.320 62.576 61.300 -0.074 0.000 1.347 324 I CB -0.642 37.430 38.000 0.121 0.000 1.044 324 I HN 0.396 nan 8.210 nan 0.000 0.408 325 A N 0.828 123.454 122.820 -0.325 0.000 1.883 325 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 325 A C 2.439 179.701 177.584 -0.537 0.000 1.186 325 A CA 2.649 54.211 52.037 -0.792 0.000 0.624 325 A CB -1.261 17.385 19.000 -0.590 0.000 0.822 325 A HN 0.549 nan 8.150 nan 0.000 0.444 326 T N -1.866 112.518 114.554 -0.284 0.000 2.777 326 T HA -0.139 4.210 4.350 -0.001 0.000 0.266 326 T C 1.652 176.273 174.700 -0.131 0.000 1.040 326 T CA 1.418 63.424 62.100 -0.156 0.000 1.141 326 T CB -0.557 68.293 68.868 -0.031 0.000 0.868 326 T HN 0.376 nan 8.240 nan 0.000 0.444 327 N N 2.203 120.813 118.700 -0.151 0.000 2.166 327 N HA 0.104 4.843 4.740 -0.001 0.000 0.186 327 N C 2.196 177.666 175.510 -0.067 0.000 1.019 327 N CA 1.428 54.425 53.050 -0.089 0.000 0.856 327 N CB -0.754 37.656 38.487 -0.129 0.000 0.993 327 N HN 0.637 nan 8.380 nan 0.000 0.426 328 A N 0.986 123.727 122.820 -0.131 0.000 1.873 328 A HA -0.056 4.264 4.320 -0.001 0.000 0.215 328 A C 2.248 179.767 177.584 -0.108 0.000 1.186 328 A CA 1.191 53.178 52.037 -0.082 0.000 0.616 328 A CB -0.541 18.378 19.000 -0.135 0.000 0.823 328 A HN 0.271 nan 8.150 nan 0.000 0.442 329 M N -0.017 119.464 119.600 -0.198 0.000 2.213 329 M HA -0.098 4.382 4.480 -0.001 0.000 0.263 329 M C 1.910 178.153 176.300 -0.094 0.000 1.062 329 M CA 1.649 56.859 55.300 -0.149 0.000 1.105 329 M CB -0.312 32.200 32.600 -0.147 0.000 1.385 329 M HN 0.412 nan 8.290 nan 0.000 0.417 330 G N -0.983 107.778 108.800 -0.066 0.000 2.448 330 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.219 330 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.219 330 G C 1.344 176.234 174.900 -0.016 0.000 1.127 330 G CA 0.958 46.036 45.100 -0.036 0.000 0.766 330 G HN 0.540 nan 8.290 nan 0.000 0.552 331 S N 0.410 116.115 115.700 0.008 0.000 2.462 331 S HA -0.045 4.424 4.470 -0.001 0.000 0.243 331 S C 2.115 176.722 174.600 0.012 0.000 1.003 331 S CA 0.521 58.754 58.200 0.055 0.000 0.970 331 S CB -0.174 63.109 63.200 0.138 0.000 0.762 331 S HN 0.375 nan 8.310 nan 0.000 0.510 332 L N 0.478 121.678 121.223 -0.040 0.000 2.275 332 L HA -0.055 4.284 4.340 -0.001 0.000 0.215 332 L C 2.285 179.134 176.870 -0.036 0.000 1.119 332 L CA 0.976 55.780 54.840 -0.060 0.000 0.790 332 L CB -0.414 41.593 42.059 -0.086 0.000 0.919 332 L HN 0.326 nan 8.230 nan 0.000 0.443 333 A N -2.020 120.784 122.820 -0.026 0.000 2.307 333 A HA 0.153 4.473 4.320 -0.001 0.000 0.218 333 A C 1.128 178.713 177.584 0.002 0.000 1.228 333 A CA 0.448 52.479 52.037 -0.011 0.000 0.857 333 A CB 0.175 19.166 19.000 -0.015 0.000 0.897 333 A HN 0.190 nan 8.150 nan 0.000 0.495 334 S N -0.383 115.326 115.700 0.015 0.000 2.787 334 S HA 0.163 4.633 4.470 -0.001 0.000 0.140 334 S C 0.712 175.353 174.600 0.068 0.000 1.240 334 S CA 0.221 58.439 58.200 0.030 0.000 1.163 334 S CB -0.396 62.819 63.200 0.024 0.000 1.652 334 S HN 0.865 nan 8.310 nan 0.000 0.443 335 V N -0.449 119.501 119.914 0.061 0.000 2.720 335 V HA 0.051 4.170 4.120 -0.001 0.000 0.256 335 V C 1.112 177.323 176.094 0.194 0.000 1.082 335 V CA 1.814 64.181 62.300 0.111 0.000 1.101 335 V CB -0.338 31.491 31.823 0.010 0.000 0.693 335 V HN 0.622 nan 8.190 nan 0.000 0.479 336 D N 1.109 121.573 120.400 0.106 0.000 2.368 336 D HA 0.244 4.884 4.640 -0.001 0.000 0.218 336 D C 1.216 177.534 176.300 0.029 0.000 1.112 336 D CA 0.688 54.735 54.000 0.078 0.000 0.834 336 D CB 0.635 41.461 40.800 0.042 0.000 0.953 336 D HN 0.607 nan 8.370 nan 0.000 0.505 337 G N 2.455 111.279 108.800 0.040 0.000 2.554 337 G HA2 0.074 4.033 3.960 -0.001 0.000 0.238 337 G HA3 0.074 4.033 3.960 -0.001 0.000 0.238 337 G C -0.983 173.861 174.900 -0.094 0.000 1.259 337 G CA -0.711 44.385 45.100 -0.007 0.000 0.843 337 G HN -0.032 nan 8.290 nan 0.000 0.582 338 P HA -0.098 nan 4.420 nan 0.000 0.222 338 P C 0.166 177.103 177.300 -0.605 0.000 1.147 338 P CA 1.321 64.127 63.100 -0.490 0.000 0.790 338 P CB 0.128 31.401 31.700 -0.711 0.000 0.780 339 Y N -1.392 118.906 120.300 -0.002 0.000 2.445 339 Y HA 0.468 5.017 4.550 -0.001 0.000 0.247 339 Y C 2.562 178.470 175.900 0.013 0.000 1.129 339 Y CA -0.027 58.076 58.100 0.005 0.000 1.251 339 Y CB -0.949 37.526 38.460 0.026 0.000 1.176 339 Y HN -0.107 nan 8.280 nan 0.000 0.522 340 A N 1.123 124.012 122.820 0.115 0.000 1.884 340 A HA -0.334 3.986 4.320 -0.001 0.000 0.219 340 A C 2.198 179.830 177.584 0.081 0.000 1.197 340 A CA 2.540 54.671 52.037 0.157 0.000 0.637 340 A CB -0.501 18.640 19.000 0.236 0.000 0.827 340 A HN 0.310 nan 8.150 nan 0.000 0.450 341 K N -0.050 120.191 120.400 -0.264 0.000 2.057 341 K HA 0.022 4.341 4.320 -0.001 0.000 0.207 341 K C 1.983 178.508 176.600 -0.124 0.000 1.049 341 K CA 1.763 57.704 56.287 -0.577 0.000 0.931 341 K CB -0.610 31.449 32.500 -0.736 0.000 0.714 341 K HN 0.344 nan 8.250 nan 0.000 0.440 342 A N 0.952 123.760 122.820 -0.021 0.000 1.933 342 A HA -0.168 4.151 4.320 -0.001 0.000 0.218 342 A C 2.014 179.686 177.584 0.147 0.000 1.175 342 A CA 1.774 53.858 52.037 0.078 0.000 0.628 342 A CB -0.656 18.414 19.000 0.116 0.000 0.814 342 A HN 0.449 nan 8.150 nan 0.000 0.444 343 N N -0.005 118.793 118.700 0.163 0.000 2.142 343 N HA -0.105 4.634 4.740 -0.001 0.000 0.186 343 N C 1.774 177.435 175.510 0.252 0.000 1.023 343 N CA 1.581 54.740 53.050 0.182 0.000 0.852 343 N CB -0.192 38.385 38.487 0.149 0.000 0.998 343 N HN 0.271 nan 8.380 nan 0.000 0.424 344 V N 2.108 122.200 119.914 0.297 0.000 2.343 344 V HA -0.194 3.925 4.120 -0.001 0.000 0.247 344 V C 1.710 178.105 176.094 0.501 0.000 1.051 344 V CA 1.599 64.160 62.300 0.435 0.000 1.036 344 V CB -0.439 31.720 31.823 0.560 0.000 0.654 344 V HN 0.192 nan 8.190 nan 0.000 0.451 345 D N -0.186 120.451 120.400 0.394 0.000 2.117 345 D HA -0.138 4.502 4.640 -0.001 0.000 0.197 345 D C 1.994 178.510 176.300 0.360 0.000 0.987 345 D CA 1.084 55.324 54.000 0.400 0.000 0.829 345 D CB -0.234 40.717 40.800 0.251 0.000 0.961 345 D HN 0.347 nan 8.370 nan 0.000 0.460 346 L N 0.344 121.742 121.223 0.292 0.000 2.017 346 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 346 L C 2.084 179.132 176.870 0.296 0.000 1.073 346 L CA 1.410 56.400 54.840 0.251 0.000 0.745 346 L CB -0.772 41.414 42.059 0.211 0.000 0.894 346 L HN -0.080 nan 8.230 nan 0.000 0.432 347 F N -0.749 119.298 119.950 0.161 0.000 2.102 347 F HA -0.266 4.260 4.527 -0.001 0.000 0.298 347 F C 2.319 178.183 175.800 0.105 0.000 1.105 347 F CA 1.771 59.822 58.000 0.085 0.000 1.239 347 F CB -1.023 38.017 39.000 0.067 0.000 0.991 347 F HN 0.366 nan 8.300 nan 0.000 0.474 348 W N 1.785 123.025 121.300 -0.100 0.000 2.342 348 W HA -0.256 4.404 4.660 -0.001 0.000 0.297 348 W C 1.181 177.602 176.519 -0.163 0.000 1.213 348 W CA 2.088 59.255 57.345 -0.295 0.000 1.251 348 W CB -0.838 28.470 29.460 -0.253 0.000 1.136 348 W HN 0.157 nan 8.180 nan 0.000 0.526 349 N N -0.680 118.122 118.700 0.170 0.000 2.383 349 N HA -0.018 4.722 4.740 -0.001 0.000 0.192 349 N C -0.507 175.032 175.510 0.050 0.000 1.141 349 N CA 0.277 53.400 53.050 0.122 0.000 0.851 349 N CB 0.187 38.791 38.487 0.194 0.000 0.976 349 N HN -0.214 nan 8.380 nan 0.000 0.465 350 T N 1.946 116.511 114.554 0.018 0.000 2.758 350 T HA 0.326 4.676 4.350 -0.001 0.000 0.285 350 T C -2.471 172.299 174.700 0.117 0.000 0.981 350 T CA -1.453 60.703 62.100 0.093 0.000 0.965 350 T CB 1.892 70.880 68.868 0.200 0.000 0.927 350 T HN -0.119 nan 8.240 nan 0.000 0.448 351 P HA 0.263 nan 4.420 nan 0.000 0.274 351 P C -0.205 177.090 177.300 -0.009 0.000 1.237 351 P CA -0.655 62.453 63.100 0.014 0.000 0.793 351 P CB 0.491 32.175 31.700 -0.028 0.000 0.977 352 V N 2.318 122.056 119.914 -0.294 0.000 2.901 352 V HA -0.023 4.097 4.120 -0.001 0.000 0.307 352 V C 1.215 177.180 176.094 -0.216 0.000 1.084 352 V CA 0.330 62.293 62.300 -0.563 0.000 1.184 352 V CB -0.166 31.311 31.823 -0.576 0.000 0.941 352 V HN 0.481 nan 8.190 nan 0.000 0.493 353 R N 1.967 122.379 120.500 -0.147 0.000 2.490 353 R HA 0.445 4.784 4.340 -0.001 0.000 0.278 353 R C 0.183 176.462 176.300 -0.035 0.000 1.069 353 R CA -0.139 55.941 56.100 -0.032 0.000 1.080 353 R CB 1.065 31.394 30.300 0.047 0.000 1.030 353 R HN 0.990 nan 8.270 nan 0.000 0.491 354 T N -0.247 114.304 114.554 -0.006 0.000 2.919 354 T HA 0.807 5.156 4.350 -0.001 0.000 0.282 354 T C 0.341 175.059 174.700 0.030 0.000 1.020 354 T CA -0.116 61.983 62.100 -0.001 0.000 0.994 354 T CB 1.709 70.572 68.868 -0.009 0.000 1.180 354 T HN 0.878 nan 8.240 nan 0.000 0.566 355 G N 1.171 109.990 108.800 0.032 0.000 2.661 355 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.685 355 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.685 355 G C 0.246 175.186 174.900 0.068 0.000 1.298 355 G CA -0.076 45.052 45.100 0.046 0.000 0.855 355 G HN 1.243 nan 8.290 nan 0.000 0.560 356 N N -0.340 118.402 118.700 0.070 0.000 2.521 356 N HA -0.034 4.705 4.740 -0.001 0.000 0.188 356 N C 1.302 176.891 175.510 0.132 0.000 1.146 356 N CA 0.678 53.778 53.050 0.085 0.000 0.893 356 N CB 0.080 38.603 38.487 0.061 0.000 0.975 356 N HN 0.460 nan 8.380 nan 0.000 0.451 357 R N 0.785 121.377 120.500 0.153 0.000 2.509 357 R HA 0.154 4.494 4.340 -0.001 0.000 0.300 357 R C 1.700 178.191 176.300 0.318 0.000 0.985 357 R CA -0.098 56.150 56.100 0.247 0.000 1.092 357 R CB 0.051 30.444 30.300 0.155 0.000 1.237 357 R HN 0.539 nan 8.270 nan 0.000 0.546 358 R N -0.641 119.990 120.500 0.218 0.000 2.115 358 R HA -0.152 4.188 4.340 -0.001 0.000 0.230 358 R C 1.791 178.192 176.300 0.167 0.000 1.111 358 R CA 1.176 57.377 56.100 0.167 0.000 0.976 358 R CB -0.930 29.419 30.300 0.082 0.000 0.870 358 R HN 0.115 nan 8.270 nan 0.000 0.445 359 Y N 1.313 121.677 120.300 0.106 0.000 1.967 359 Y HA -0.425 4.125 4.550 -0.001 0.000 0.260 359 Y C 2.224 178.184 175.900 0.100 0.000 1.181 359 Y CA 2.055 60.207 58.100 0.087 0.000 1.097 359 Y CB -1.067 37.461 38.460 0.113 0.000 0.934 359 Y HN 0.136 nan 8.280 nan 0.000 0.492 360 Y N 1.701 121.745 120.300 -0.428 0.000 2.128 360 Y HA -0.244 4.306 4.550 -0.001 0.000 0.284 360 Y C 2.381 178.083 175.900 -0.329 0.000 1.154 360 Y CA 2.104 59.839 58.100 -0.607 0.000 1.149 360 Y CB -0.785 37.218 38.460 -0.761 0.000 0.976 360 Y HN 0.378 nan 8.280 nan 0.000 0.505 361 D N -0.392 119.942 120.400 -0.111 0.000 2.104 361 D HA -0.208 4.431 4.640 -0.001 0.000 0.194 361 D C 1.573 177.853 176.300 -0.033 0.000 0.994 361 D CA 1.589 55.582 54.000 -0.012 0.000 0.830 361 D CB -0.295 40.609 40.800 0.174 0.000 0.959 361 D HN 0.407 nan 8.370 nan 0.000 0.452 362 N N 0.572 119.228 118.700 -0.073 0.000 2.244 362 N HA -0.095 4.645 4.740 -0.001 0.000 0.183 362 N C 1.980 177.401 175.510 -0.149 0.000 1.016 362 N CA 0.417 53.408 53.050 -0.099 0.000 0.866 362 N CB -0.670 37.725 38.487 -0.152 0.000 0.980 362 N HN 0.241 nan 8.380 nan 0.000 0.430 363 C N 0.257 119.375 119.300 -0.304 0.000 2.462 363 C HA 0.012 4.471 4.460 -0.001 0.000 0.278 363 C C 2.545 177.276 174.990 -0.431 0.000 1.253 363 C CA 0.154 58.905 59.018 -0.444 0.000 1.713 363 C CB -1.054 26.417 27.740 -0.448 0.000 2.049 363 C HN 0.325 nan 8.230 nan 0.000 0.477 364 L N -0.378 120.656 121.223 -0.315 0.000 2.131 364 L HA -0.127 4.213 4.340 -0.001 0.000 0.210 364 L C 2.083 178.945 176.870 -0.013 0.000 1.092 364 L CA 1.610 56.359 54.840 -0.152 0.000 0.759 364 L CB -1.342 40.562 42.059 -0.258 0.000 0.903 364 L HN 0.460 nan 8.230 nan 0.000 0.435 365 Y N -0.815 119.432 120.300 -0.089 0.000 2.133 365 Y HA -0.287 4.262 4.550 -0.001 0.000 0.287 365 Y C 2.477 178.485 175.900 0.181 0.000 1.134 365 Y CA 1.366 59.533 58.100 0.110 0.000 1.133 365 Y CB 0.040 38.583 38.460 0.137 0.000 0.987 365 Y HN 0.151 nan 8.280 nan 0.000 0.502 366 L N -0.590 120.814 121.223 0.303 0.000 2.093 366 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 366 L C 1.869 178.843 176.870 0.172 0.000 1.085 366 L CA 1.664 56.632 54.840 0.212 0.000 0.755 366 L CB -1.133 40.949 42.059 0.038 0.000 0.904 366 L HN 0.186 nan 8.230 nan 0.000 0.435 367 F N 0.169 120.173 119.950 0.090 0.000 2.134 367 F HA -0.116 4.411 4.527 -0.001 0.000 0.299 367 F C 2.578 178.481 175.800 0.172 0.000 1.097 367 F CA 1.037 59.091 58.000 0.090 0.000 1.264 367 F CB -1.501 37.545 39.000 0.077 0.000 1.001 367 F HN 0.205 nan 8.300 nan 0.000 0.479 368 A N -0.794 122.179 122.820 0.256 0.000 1.930 368 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 368 A C 2.181 179.945 177.584 0.300 0.000 1.175 368 A CA 1.719 53.799 52.037 0.070 0.000 0.627 368 A CB -0.726 17.995 19.000 -0.466 0.000 0.815 368 A HN 0.301 nan 8.150 nan 0.000 0.443 369 M N -0.270 119.615 119.600 0.476 0.000 2.132 369 M HA 0.020 4.500 4.480 -0.001 0.000 0.263 369 M C 1.842 178.410 176.300 0.447 0.000 1.065 369 M CA 1.417 57.060 55.300 0.572 0.000 1.122 369 M CB -0.609 32.264 32.600 0.455 0.000 1.365 369 M HN 0.381 nan 8.290 nan 0.000 0.411 370 L N -1.003 120.427 121.223 0.345 0.000 2.027 370 L HA -0.118 4.222 4.340 -0.001 0.000 0.206 370 L C 2.507 179.575 176.870 0.330 0.000 1.074 370 L CA 1.174 56.187 54.840 0.289 0.000 0.745 370 L CB -1.140 41.032 42.059 0.189 0.000 0.898 370 L HN 0.359 nan 8.230 nan 0.000 0.433 371 A N 0.098 123.148 122.820 0.383 0.000 1.902 371 A HA -0.142 4.178 4.320 -0.001 0.000 0.217 371 A C 2.201 179.855 177.584 0.117 0.000 1.181 371 A CA 1.368 53.577 52.037 0.287 0.000 0.623 371 A CB -0.727 18.401 19.000 0.213 0.000 0.818 371 A HN 0.367 nan 8.150 nan 0.000 0.443 372 L N 0.486 121.723 121.223 0.023 0.000 2.376 372 L HA -0.088 4.251 4.340 -0.001 0.000 0.219 372 L C 2.342 179.111 176.870 -0.170 0.000 1.133 372 L CA 1.261 55.927 54.840 -0.289 0.000 0.816 372 L CB -0.173 41.408 42.059 -0.797 0.000 0.933 372 L HN 0.582 nan 8.230 nan 0.000 0.449 373 S N -1.362 114.469 115.700 0.219 0.000 2.556 373 S HA 0.229 4.699 4.470 -0.001 0.000 0.216 373 S C 1.380 176.119 174.600 0.231 0.000 0.970 373 S CA 0.246 58.677 58.200 0.385 0.000 0.912 373 S CB 0.625 64.110 63.200 0.475 0.000 0.790 373 S HN 0.448 nan 8.310 nan 0.000 0.504 374 G N 1.543 110.454 108.800 0.185 0.000 2.160 374 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.244 374 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.244 374 G C 0.121 175.089 174.900 0.114 0.000 1.022 374 G CA 0.240 45.451 45.100 0.186 0.000 0.741 374 G HN 0.625 nan 8.290 nan 0.000 0.508 375 N N -0.687 118.096 118.700 0.138 0.000 2.204 375 N HA 0.329 5.069 4.740 -0.001 0.000 0.219 375 N C -0.027 175.575 175.510 0.154 0.000 1.151 375 N CA -0.298 52.805 53.050 0.087 0.000 0.867 375 N CB 0.409 38.963 38.487 0.111 0.000 1.043 375 N HN 0.432 nan 8.380 nan 0.000 0.516 376 F N 2.182 122.156 119.950 0.040 0.000 2.300 376 F HA 0.366 4.892 4.527 -0.001 0.000 0.364 376 F C -0.240 175.628 175.800 0.113 0.000 1.090 376 F CA -0.948 57.152 58.000 0.167 0.000 1.200 376 F CB 0.087 39.214 39.000 0.212 0.000 1.493 376 F HN -0.216 nan 8.300 nan 0.000 0.518 377 K N 4.573 125.014 120.400 0.069 0.000 2.245 377 K HA 0.574 4.894 4.320 -0.001 0.000 0.234 377 K C -0.714 175.370 176.600 -0.861 0.000 1.021 377 K CA -1.042 54.803 56.287 -0.736 0.000 0.898 377 K CB 2.383 33.949 32.500 -1.557 0.000 1.163 377 K HN 0.421 nan 8.250 nan 0.000 0.459 378 I N 1.282 121.157 120.570 -1.159 0.000 2.331 378 I HA 0.177 4.347 4.170 -0.001 0.000 0.292 378 I C -0.953 174.306 176.117 -1.430 0.000 0.998 378 I CA -0.460 60.029 61.300 -1.352 0.000 1.267 378 I CB 0.612 37.878 38.000 -1.224 0.000 1.386 378 I HN 0.362 nan 8.210 nan 0.000 0.476 379 W N 6.652 127.257 121.300 -1.158 0.000 2.278 379 W HA 0.462 5.122 4.660 -0.001 0.000 0.317 379 W C -0.468 175.931 176.519 -0.201 0.000 1.030 379 W CA -0.431 56.559 57.345 -0.592 0.000 1.334 379 W CB 0.516 29.577 29.460 -0.666 0.000 1.215 379 W HN 0.193 nan 8.180 nan 0.000 0.405 380 F N 3.946 123.936 119.950 0.067 0.000 2.370 380 F HA 0.443 4.970 4.527 -0.001 0.000 0.319 380 F C -1.171 174.408 175.800 -0.368 0.000 1.129 380 F CA -2.090 55.879 58.000 -0.052 0.000 1.109 380 F CB -0.162 38.806 39.000 -0.053 0.000 1.262 380 F HN 0.068 nan 8.300 nan 0.000 0.534 381 P HA 0.000 nan 4.420 nan 0.000 0.216 381 P CA 0.000 62.760 63.100 -0.567 0.000 0.800 381 P CB 0.000 31.363 31.700 -0.561 0.000 0.726