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 2xjr_1_A DATA FIRST_RESID 15 DATA SEQUENCE LVPRGSHMSG ATEAcLPAGQ RKSGMNINFY QYSLKDSSTY SNAAYMAYGY DATA SEQUENCE ASKTKLGSVG GQTDISIDYN IPcVSSSGTF PcPQEDSYGN WGcKGMGAcS DATA SEQUENCE NSQGIAYWST DLFGFYTTPT NVTLEMTGYF LPPQTGSYTF SFATVDDSAI DATA SEQUENCE LSVGGSIAFE ccAQEQPPIT STNFTINGIK PWDGSLPDNI TGTVYMYAGY DATA SEQUENCE YYPLKVVYSN AVSWGTLPIS VELPDGTTVS DNFEGYVYSF DDDLSQSNcT DATA SEQUENCE IPDPSIH 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 15 L HA 0.000 nan 4.340 nan 0.000 0.249 15 L C 0.000 176.872 176.870 0.003 0.000 1.165 15 L CA 0.000 54.842 54.840 0.003 0.000 0.813 15 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 16 V N 1.611 121.526 119.914 0.001 0.000 3.102 16 V HA 0.579 4.699 4.120 -0.000 0.000 0.312 16 V C -1.961 174.134 176.094 0.003 0.000 1.135 16 V CA -0.955 61.346 62.300 0.001 0.000 1.022 16 V CB 1.912 33.731 31.823 -0.007 0.000 1.056 16 V HN 0.231 nan 8.190 nan 0.000 0.436 17 P HA 0.329 nan 4.420 nan 0.000 0.272 17 P C 0.330 177.627 177.300 -0.004 0.000 1.230 17 P CA -0.259 62.846 63.100 0.007 0.000 0.788 17 P CB 0.693 32.402 31.700 0.014 0.000 0.949 18 R N 0.808 121.306 120.500 -0.002 0.000 2.200 18 R HA 0.320 4.660 4.340 -0.000 0.000 0.208 18 R C 1.300 177.592 176.300 -0.013 0.000 1.033 18 R CA 1.043 57.138 56.100 -0.007 0.000 1.000 18 R CB -1.320 28.977 30.300 -0.005 0.000 0.906 18 R HN 1.110 nan 8.270 nan 0.000 0.462 19 G N -0.894 107.897 108.800 -0.016 0.000 2.692 19 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.686 19 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.686 19 G C -0.203 174.688 174.900 -0.015 0.000 1.243 19 G CA -0.311 44.774 45.100 -0.025 0.000 0.782 19 G HN 0.814 nan 8.290 nan 0.000 0.625 20 S N 1.095 116.789 115.700 -0.010 0.000 2.560 20 S HA 0.538 5.008 4.470 -0.000 0.000 0.284 20 S C 1.215 175.810 174.600 -0.009 0.000 1.327 20 S CA 0.617 58.812 58.200 -0.007 0.000 1.055 20 S CB 0.400 63.608 63.200 0.014 0.000 0.868 20 S HN 1.909 nan 8.310 nan 0.000 0.506 21 H N 1.295 120.358 119.070 -0.013 0.000 2.928 21 H HA 0.385 4.941 4.556 -0.000 0.000 0.338 21 H C 0.813 176.137 175.328 -0.006 0.000 1.047 21 H CA 0.224 56.266 56.048 -0.010 0.000 1.435 21 H CB -0.174 29.582 29.762 -0.011 0.000 1.428 21 H HN 0.831 nan 8.280 nan 0.000 0.590 22 M N 1.905 121.502 119.600 -0.006 0.000 2.297 22 M HA -0.201 4.279 4.480 -0.000 0.000 0.200 22 M C 1.382 177.681 176.300 -0.003 0.000 0.414 22 M CA 1.802 57.099 55.300 -0.004 0.000 0.449 22 M CB -2.188 30.410 32.600 -0.003 0.000 1.436 22 M HN 2.594 nan 8.290 nan 0.000 0.912 23 S N -1.721 113.977 115.700 -0.003 0.000 3.521 23 S HA -0.087 4.383 4.470 -0.000 0.000 0.362 23 S C 1.427 176.031 174.600 0.006 0.000 1.044 23 S CA 1.429 59.628 58.200 -0.002 0.000 1.091 23 S CB -2.091 61.106 63.200 -0.005 0.000 0.908 23 S HN 1.687 nan 8.310 nan 0.000 0.473 24 G N -0.383 108.424 108.800 0.011 0.000 2.813 24 G HA2 0.508 4.467 3.960 -0.000 0.000 0.209 24 G HA3 0.508 4.467 3.960 -0.000 0.000 0.209 24 G C 0.701 175.631 174.900 0.050 0.000 1.150 24 G CA 1.011 46.125 45.100 0.022 0.000 0.785 24 G HN 1.908 nan 8.290 nan 0.000 0.535 25 A N 0.517 123.374 122.820 0.062 0.000 2.498 25 A HA 0.483 4.803 4.320 -0.000 0.000 0.239 25 A C 0.719 178.377 177.584 0.123 0.000 1.068 25 A CA 0.077 52.190 52.037 0.127 0.000 0.766 25 A CB 0.088 19.158 19.000 0.118 0.000 1.003 25 A HN 0.143 nan 8.150 nan 0.000 0.497 26 T N 2.438 117.111 114.554 0.199 0.000 2.888 26 T HA 0.167 4.517 4.350 -0.000 0.000 0.301 26 T C 0.437 175.236 174.700 0.166 0.000 1.001 26 T CA 0.143 62.362 62.100 0.198 0.000 1.147 26 T CB 0.273 69.310 68.868 0.282 0.000 0.931 26 T HN 0.730 nan 8.240 nan 0.000 0.541 27 E N 1.448 121.681 120.200 0.056 0.000 2.384 27 E HA 0.394 4.743 4.350 -0.000 0.000 0.266 27 E C -0.145 176.377 176.600 -0.130 0.000 1.012 27 E CA -0.471 55.905 56.400 -0.039 0.000 0.901 27 E CB 0.387 30.061 29.700 -0.043 0.000 0.967 27 E HN 0.740 nan 8.360 nan 0.000 0.435 28 A N 3.297 125.953 122.820 -0.273 0.000 2.470 28 A HA 0.746 5.066 4.320 -0.000 0.000 0.271 28 A C -1.232 176.242 177.584 -0.183 0.000 1.269 28 A CA -0.672 51.099 52.037 -0.444 0.000 0.828 28 A CB 1.206 19.593 19.000 -1.021 0.000 1.374 28 A HN 0.748 nan 8.150 nan 0.000 0.454 29 c N -1.285 117.272 118.600 -0.073 0.000 3.090 29 c HA 0.693 5.263 4.570 -0.000 0.000 0.305 29 c C -0.688 173.409 174.090 0.012 0.000 1.292 29 c CA -0.511 55.813 56.329 -0.008 0.000 1.482 29 c CB 0.919 43.477 42.510 0.080 0.000 1.897 29 c HN 0.675 nan 8.230 nan 0.000 0.469 30 L N 1.979 123.147 121.223 -0.092 0.000 2.529 30 L HA 0.304 4.644 4.340 -0.000 0.000 0.246 30 L C -2.609 174.066 176.870 -0.325 0.000 1.394 30 L CA -1.134 53.627 54.840 -0.131 0.000 0.906 30 L CB 0.803 42.813 42.059 -0.081 0.000 1.170 30 L HN 0.392 nan 8.230 nan 0.000 0.501 31 P HA 0.054 nan 4.420 nan 0.000 0.268 31 P C 0.379 177.270 177.300 -0.682 0.000 1.204 31 P CA 0.071 62.652 63.100 -0.865 0.000 0.768 31 P CB 1.336 31.960 31.700 -1.793 0.000 0.842 32 A N 3.164 125.760 122.820 -0.373 0.000 2.308 32 A HA 0.347 4.667 4.320 -0.000 0.000 0.217 32 A C 1.228 178.752 177.584 -0.099 0.000 1.216 32 A CA 0.672 52.594 52.037 -0.191 0.000 0.864 32 A CB -0.578 18.353 19.000 -0.115 0.000 0.902 32 A HN 0.601 nan 8.150 nan 0.000 0.499 33 G N -0.923 107.830 108.800 -0.078 0.000 2.535 33 G HA2 0.398 4.358 3.960 -0.000 0.000 0.282 33 G HA3 0.398 4.358 3.960 -0.000 0.000 0.282 33 G C -0.147 174.869 174.900 0.194 0.000 1.350 33 G CA -0.396 44.747 45.100 0.071 0.000 1.039 33 G HN 0.229 nan 8.290 nan 0.000 0.509 34 Q N -0.048 119.833 119.800 0.134 0.000 2.281 34 Q HA 0.176 4.516 4.340 -0.000 0.000 0.267 34 Q C 0.558 176.527 176.000 -0.052 0.000 1.053 34 Q CA 0.062 55.898 55.803 0.055 0.000 0.905 34 Q CB 0.254 29.002 28.738 0.017 0.000 1.195 34 Q HN 0.437 nan 8.270 nan 0.000 0.398 35 R N 3.509 123.890 120.500 -0.198 0.000 2.490 35 R HA 0.256 4.596 4.340 -0.000 0.000 0.280 35 R C -0.666 175.440 176.300 -0.323 0.000 1.077 35 R CA -0.084 55.611 56.100 -0.674 0.000 1.065 35 R CB 0.555 30.507 30.300 -0.580 0.000 1.003 35 R HN 0.575 nan 8.270 nan 0.000 0.470 36 K N 1.551 121.772 120.400 -0.297 0.000 2.316 36 K HA 0.183 4.503 4.320 -0.000 0.000 0.251 36 K C -0.856 175.782 176.600 0.063 0.000 0.934 36 K CA -0.639 55.604 56.287 -0.073 0.000 0.802 36 K CB 2.184 34.640 32.500 -0.074 0.000 1.171 36 K HN 0.425 nan 8.250 nan 0.000 0.426 37 S N 1.441 117.193 115.700 0.086 0.000 2.531 37 S HA 0.523 4.993 4.470 -0.000 0.000 0.279 37 S C 0.235 174.800 174.600 -0.059 0.000 1.305 37 S CA 0.941 59.146 58.200 0.008 0.000 1.058 37 S CB -0.044 63.165 63.200 0.014 0.000 0.899 37 S HN 0.843 nan 8.310 nan 0.000 0.493 38 G N 4.014 112.723 108.800 -0.151 0.000 2.655 38 G HA2 -0.129 3.830 3.960 -0.000 0.000 0.680 38 G HA3 -0.129 3.830 3.960 -0.000 0.000 0.680 38 G C -0.794 174.093 174.900 -0.021 0.000 1.302 38 G CA -0.435 44.625 45.100 -0.066 0.000 0.872 38 G HN 0.814 nan 8.290 nan 0.000 0.540 39 M N 0.787 120.372 119.600 -0.025 0.000 2.537 39 M HA 0.354 4.834 4.480 -0.000 0.000 0.324 39 M C 0.564 176.805 176.300 -0.099 0.000 1.187 39 M CA -0.838 54.436 55.300 -0.043 0.000 0.993 39 M CB 1.753 34.311 32.600 -0.070 0.000 1.666 39 M HN 0.638 nan 8.290 nan 0.000 0.461 40 N N 2.159 120.794 118.700 -0.109 0.000 2.499 40 N HA 0.311 5.051 4.740 -0.000 0.000 0.281 40 N C -1.701 173.657 175.510 -0.252 0.000 1.098 40 N CA -0.150 52.810 53.050 -0.150 0.000 0.979 40 N CB 0.840 39.256 38.487 -0.118 0.000 1.121 40 N HN 0.473 nan 8.380 nan 0.000 0.466 41 I N 2.734 123.105 120.570 -0.332 0.000 2.411 41 I HA 0.294 4.463 4.170 -0.000 0.000 0.284 41 I C -0.426 175.394 176.117 -0.496 0.000 1.012 41 I CA -0.790 60.188 61.300 -0.537 0.000 1.119 41 I CB 0.863 38.343 38.000 -0.866 0.000 1.261 41 I HN 0.377 nan 8.210 nan 0.000 0.448 42 N N 5.814 124.240 118.700 -0.458 0.000 2.443 42 N HA 0.569 5.308 4.740 -0.000 0.000 0.295 42 N C -1.054 174.066 175.510 -0.650 0.000 1.076 42 N CA -0.209 52.584 53.050 -0.427 0.000 0.919 42 N CB 1.807 40.168 38.487 -0.211 0.000 1.176 42 N HN 0.259 nan 8.380 nan 0.000 0.487 43 F N 1.490 121.085 119.950 -0.592 0.000 2.495 43 F HA 0.459 4.986 4.527 -0.000 0.000 0.327 43 F C -0.385 175.097 175.800 -0.531 0.000 1.103 43 F CA -0.688 57.079 58.000 -0.389 0.000 0.949 43 F CB 1.146 39.951 39.000 -0.326 0.000 1.142 43 F HN 0.316 nan 8.300 nan 0.000 0.457 44 Y N 0.538 120.965 120.300 0.213 0.000 2.545 44 Y HA 0.306 4.856 4.550 -0.000 0.000 0.348 44 Y C -0.173 175.861 175.900 0.223 0.000 1.002 44 Y CA -1.333 56.891 58.100 0.207 0.000 1.039 44 Y CB 1.316 39.908 38.460 0.221 0.000 1.271 44 Y HN 0.408 nan 8.280 nan 0.000 0.467 45 Q N 2.188 122.191 119.800 0.339 0.000 2.315 45 Q HA 0.011 4.350 4.340 -0.000 0.000 0.289 45 Q C -1.879 174.294 176.000 0.288 0.000 1.044 45 Q CA 0.580 56.527 55.803 0.240 0.000 0.920 45 Q CB 0.444 29.277 28.738 0.160 0.000 1.214 45 Q HN 0.827 nan 8.270 nan 0.000 0.392 46 Y N 1.234 121.587 120.300 0.087 0.000 2.441 46 Y HA 0.244 4.793 4.550 -0.001 0.000 0.334 46 Y C -0.878 174.999 175.900 -0.039 0.000 1.061 46 Y CA -0.545 57.574 58.100 0.032 0.000 1.032 46 Y CB 1.736 40.225 38.460 0.048 0.000 1.266 46 Y HN 0.573 nan 8.280 nan 0.000 0.441 47 S N 5.672 121.042 115.700 -0.550 0.000 2.528 47 S HA 0.221 4.690 4.470 -0.000 0.000 0.277 47 S C -0.617 173.888 174.600 -0.159 0.000 1.297 47 S CA -0.542 57.473 58.200 -0.309 0.000 1.052 47 S CB 0.585 63.570 63.200 -0.358 0.000 0.917 47 S HN 0.641 nan 8.310 nan 0.000 0.492 48 L N 4.150 125.327 121.223 -0.077 0.000 2.540 48 L HA 0.079 4.419 4.340 -0.000 0.000 0.276 48 L C 0.797 177.640 176.870 -0.045 0.000 1.212 48 L CA 1.018 55.836 54.840 -0.037 0.000 0.893 48 L CB -0.382 41.639 42.059 -0.063 0.000 1.138 48 L HN 0.831 nan 8.230 nan 0.000 0.491 49 K N 1.192 121.590 120.400 -0.003 0.000 3.341 49 K HA -0.224 4.096 4.320 -0.000 0.000 0.305 49 K C -0.214 176.351 176.600 -0.058 0.000 1.270 49 K CA 1.149 57.429 56.287 -0.012 0.000 0.897 49 K CB -1.206 31.284 32.500 -0.016 0.000 1.264 49 K HN 0.809 nan 8.250 nan 0.000 0.468 50 D N 1.187 121.519 120.400 -0.113 0.000 2.359 50 D HA 0.081 4.721 4.640 -0.000 0.000 0.250 50 D C 0.587 176.717 176.300 -0.284 0.000 1.264 50 D CA 0.156 54.014 54.000 -0.237 0.000 0.911 50 D CB 0.609 41.114 40.800 -0.492 0.000 1.056 50 D HN 0.239 nan 8.370 nan 0.000 0.499 51 S N 1.416 116.996 115.700 -0.201 0.000 2.582 51 S HA 0.147 4.617 4.470 -0.000 0.000 0.234 51 S C 1.006 175.511 174.600 -0.158 0.000 0.961 51 S CA -0.438 57.658 58.200 -0.174 0.000 0.953 51 S CB 0.436 63.642 63.200 0.009 0.000 0.800 51 S HN 0.216 nan 8.310 nan 0.000 0.471 52 S N 1.013 116.584 115.700 -0.214 0.000 2.731 52 S HA 0.082 4.552 4.470 -0.000 0.000 0.244 52 S C 1.752 176.248 174.600 -0.172 0.000 1.084 52 S CA 0.403 58.573 58.200 -0.049 0.000 0.877 52 S CB -0.494 62.791 63.200 0.140 0.000 0.798 52 S HN 0.533 nan 8.310 nan 0.000 0.496 53 T N 2.616 116.994 114.554 -0.294 0.000 2.720 53 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 53 T C 1.455 175.956 174.700 -0.332 0.000 1.037 53 T CA 1.605 63.496 62.100 -0.348 0.000 1.144 53 T CB -0.483 68.034 68.868 -0.585 0.000 0.864 53 T HN 0.663 nan 8.240 nan 0.000 0.444 54 Y N 0.327 120.501 120.300 -0.210 0.000 2.477 54 Y HA 0.567 5.116 4.550 -0.001 0.000 0.303 54 Y C 1.589 177.339 175.900 -0.249 0.000 1.202 54 Y CA -1.379 56.606 58.100 -0.191 0.000 1.282 54 Y CB -1.164 37.125 38.460 -0.285 0.000 1.071 54 Y HN -0.030 nan 8.280 nan 0.000 0.510 55 S N 0.232 115.863 115.700 -0.115 0.000 2.556 55 S HA 0.102 4.572 4.470 -0.000 0.000 0.216 55 S C 0.187 174.539 174.600 -0.413 0.000 0.970 55 S CA -0.367 57.481 58.200 -0.587 0.000 0.912 55 S CB -0.253 61.979 63.200 -1.612 0.000 0.790 55 S HN 0.440 nan 8.310 nan 0.000 0.504 56 N N 1.187 119.869 118.700 -0.030 0.000 2.421 56 N HA 0.358 5.098 4.740 -0.000 0.000 0.285 56 N C 0.811 176.422 175.510 0.168 0.000 1.027 56 N CA -0.017 53.145 53.050 0.186 0.000 0.918 56 N CB 1.685 40.322 38.487 0.250 0.000 1.152 56 N HN 0.129 nan 8.380 nan 0.000 0.485 57 A N 2.490 125.426 122.820 0.193 0.000 1.902 57 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 57 A C 2.090 179.768 177.584 0.157 0.000 1.181 57 A CA 2.019 54.212 52.037 0.259 0.000 0.623 57 A CB -0.559 18.634 19.000 0.322 0.000 0.818 57 A HN 0.740 nan 8.150 nan 0.000 0.443 58 A N -1.454 121.374 122.820 0.013 0.000 1.902 58 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 58 A C 2.148 179.361 177.584 -0.619 0.000 1.181 58 A CA 1.722 53.516 52.037 -0.405 0.000 0.623 58 A CB -0.836 18.045 19.000 -0.197 0.000 0.818 58 A HN 0.766 nan 8.150 nan 0.000 0.443 59 Y N -0.117 120.031 120.300 -0.252 0.000 2.145 59 Y HA -0.205 4.344 4.550 -0.000 0.000 0.286 59 Y C 2.251 178.139 175.900 -0.020 0.000 1.145 59 Y CA 2.207 60.220 58.100 -0.145 0.000 1.148 59 Y CB -0.166 38.292 38.460 -0.004 0.000 0.981 59 Y HN 0.215 nan 8.280 nan 0.000 0.507 60 M N -0.298 119.297 119.600 -0.008 0.000 2.394 60 M HA -0.016 4.463 4.480 -0.000 0.000 0.264 60 M C 2.287 178.641 176.300 0.090 0.000 1.073 60 M CA 1.278 56.557 55.300 -0.035 0.000 1.111 60 M CB -1.536 31.015 32.600 -0.081 0.000 1.401 60 M HN 0.489 nan 8.290 nan 0.000 0.448 61 A N -0.668 122.247 122.820 0.159 0.000 1.935 61 A HA -0.057 4.263 4.320 -0.000 0.000 0.214 61 A C 1.519 179.276 177.584 0.289 0.000 1.178 61 A CA 1.443 53.693 52.037 0.356 0.000 0.640 61 A CB -0.256 19.009 19.000 0.441 0.000 0.825 61 A HN 0.601 nan 8.150 nan 0.000 0.447 62 Y N -5.358 114.879 120.300 -0.105 0.000 2.463 62 Y HA 0.357 4.907 4.550 -0.000 0.000 0.288 62 Y C 1.738 177.194 175.900 -0.740 0.000 1.041 62 Y CA -0.060 57.746 58.100 -0.490 0.000 1.054 62 Y CB -0.482 37.842 38.460 -0.227 0.000 1.380 62 Y HN 0.011 nan 8.280 nan 0.000 0.581 63 G N 1.483 109.860 108.800 -0.705 0.000 2.470 63 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.220 63 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.220 63 G C 1.249 175.849 174.900 -0.500 0.000 1.121 63 G CA 1.262 46.109 45.100 -0.422 0.000 0.766 63 G HN 0.717 nan 8.290 nan 0.000 0.553 64 Y N 0.098 119.900 120.300 -0.830 0.000 2.241 64 Y HA 0.085 4.634 4.550 -0.000 0.000 0.286 64 Y C 2.561 178.115 175.900 -0.577 0.000 1.166 64 Y CA 0.481 58.109 58.100 -0.788 0.000 1.203 64 Y CB -0.834 37.091 38.460 -0.892 0.000 0.977 64 Y HN 0.143 nan 8.280 nan 0.000 0.529 65 A N 0.604 122.809 122.820 -1.025 0.000 2.235 65 A HA -0.014 4.306 4.320 -0.000 0.000 0.208 65 A C 2.233 179.694 177.584 -0.203 0.000 1.172 65 A CA 0.937 52.559 52.037 -0.692 0.000 0.786 65 A CB -1.006 17.618 19.000 -0.627 0.000 0.804 65 A HN 0.614 nan 8.150 nan 0.000 0.479 66 S N -0.612 114.997 115.700 -0.152 0.000 2.527 66 S HA 0.095 4.564 4.470 -0.000 0.000 0.222 66 S C 0.812 175.450 174.600 0.063 0.000 0.985 66 S CA -0.118 58.074 58.200 -0.014 0.000 0.921 66 S CB 0.030 63.231 63.200 0.003 0.000 0.772 66 S HN 0.335 nan 8.310 nan 0.000 0.529 67 K N 1.884 122.349 120.400 0.109 0.000 2.098 67 K HA 0.342 4.661 4.320 -0.000 0.000 0.244 67 K C -0.090 176.650 176.600 0.233 0.000 1.014 67 K CA -0.309 56.084 56.287 0.175 0.000 0.917 67 K CB -0.053 32.588 32.500 0.235 0.000 1.072 67 K HN 0.060 nan 8.250 nan 0.000 0.477 68 T N 1.992 116.666 114.554 0.199 0.000 2.902 68 T HA -0.019 4.330 4.350 -0.000 0.000 0.301 68 T C 0.510 175.353 174.700 0.239 0.000 1.012 68 T CA 0.279 62.490 62.100 0.184 0.000 1.151 68 T CB 0.194 69.139 68.868 0.128 0.000 0.946 68 T HN 0.264 nan 8.240 nan 0.000 0.542 69 K N 3.497 124.005 120.400 0.180 0.000 2.297 69 K HA 0.221 4.541 4.320 -0.000 0.000 0.286 69 K C 0.783 177.387 176.600 0.007 0.000 1.053 69 K CA -0.427 55.855 56.287 -0.008 0.000 0.940 69 K CB 0.322 32.800 32.500 -0.038 0.000 1.019 69 K HN 0.556 nan 8.250 nan 0.000 0.475 70 L N 2.842 124.063 121.223 -0.004 0.000 2.249 70 L HA 0.228 4.567 4.340 -0.000 0.000 0.207 70 L C 1.186 178.172 176.870 0.193 0.000 1.090 70 L CA 0.532 55.455 54.840 0.138 0.000 0.802 70 L CB -0.001 42.199 42.059 0.235 0.000 0.947 70 L HN 0.993 nan 8.230 nan 0.000 0.453 71 G N -0.747 108.040 108.800 -0.022 0.000 2.351 71 G HA2 0.307 4.267 3.960 -0.000 0.000 0.279 71 G HA3 0.307 4.267 3.960 -0.000 0.000 0.279 71 G C -1.494 173.198 174.900 -0.347 0.000 1.297 71 G CA 0.009 45.045 45.100 -0.107 0.000 0.886 71 G HN 0.154 nan 8.290 nan 0.000 0.493 72 S N -2.057 113.434 115.700 -0.349 0.000 2.567 72 S HA 0.797 5.267 4.470 -0.000 0.000 0.270 72 S C -1.407 173.139 174.600 -0.089 0.000 1.152 72 S CA -0.242 57.839 58.200 -0.198 0.000 0.835 72 S CB 1.745 64.867 63.200 -0.129 0.000 1.115 72 S HN 1.796 nan 8.310 nan 0.000 0.459 73 V N 0.723 120.629 119.914 -0.014 0.000 2.789 73 V HA 0.898 5.017 4.120 -0.000 0.000 0.311 73 V C 0.721 176.800 176.094 -0.025 0.000 1.073 73 V CA -0.083 62.248 62.300 0.051 0.000 0.921 73 V CB 1.726 33.654 31.823 0.176 0.000 1.009 73 V HN 1.340 nan 8.190 nan 0.000 0.426 74 G N 0.640 109.440 108.800 0.000 0.000 2.597 74 G HA2 0.605 4.564 3.960 -0.000 0.000 0.317 74 G HA3 0.605 4.564 3.960 -0.000 0.000 0.317 74 G C 0.676 175.576 174.900 0.000 0.000 1.230 74 G CA -0.282 44.806 45.100 -0.021 0.000 0.996 74 G HN 1.906 nan 8.290 nan 0.000 0.490 75 G N -0.796 107.999 108.800 -0.009 0.000 2.221 75 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.265 75 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.265 75 G C 0.227 175.142 174.900 0.026 0.000 1.041 75 G CA 0.209 45.314 45.100 0.008 0.000 0.807 75 G HN 0.616 nan 8.290 nan 0.000 0.502 76 Q N 0.093 119.899 119.800 0.010 0.000 2.296 76 Q HA 0.467 4.807 4.340 -0.000 0.000 0.257 76 Q C 1.435 177.479 176.000 0.073 0.000 0.942 76 Q CA 0.528 56.370 55.803 0.065 0.000 0.939 76 Q CB 1.344 30.091 28.738 0.015 0.000 1.198 76 Q HN 0.593 nan 8.270 nan 0.000 0.429 77 T N -2.701 111.925 114.554 0.120 0.000 2.990 77 T HA 0.102 4.451 4.350 -0.000 0.000 0.249 77 T C 0.211 175.042 174.700 0.219 0.000 1.039 77 T CA -0.072 62.112 62.100 0.141 0.000 1.036 77 T CB 0.410 69.341 68.868 0.104 0.000 0.994 77 T HN 0.241 nan 8.240 nan 0.000 0.489 78 D N 2.159 122.690 120.400 0.220 0.000 2.411 78 D HA 0.336 4.976 4.640 -0.000 0.000 0.225 78 D C 0.962 177.428 176.300 0.276 0.000 1.156 78 D CA -0.246 53.885 54.000 0.219 0.000 0.874 78 D CB 1.347 42.235 40.800 0.147 0.000 1.034 78 D HN 0.587 nan 8.370 nan 0.000 0.502 79 I N -1.569 119.152 120.570 0.251 0.000 4.139 79 I HA 0.182 4.352 4.170 -0.000 0.000 0.335 79 I C 0.520 176.734 176.117 0.162 0.000 1.327 79 I CA -0.333 61.128 61.300 0.269 0.000 1.112 79 I CB 0.452 38.489 38.000 0.060 0.000 1.058 79 I HN -0.144 nan 8.210 nan 0.000 0.396 80 S N 1.964 117.717 115.700 0.089 0.000 2.585 80 S HA 0.487 4.957 4.470 -0.000 0.000 0.273 80 S C 0.018 174.547 174.600 -0.119 0.000 1.339 80 S CA -0.092 58.109 58.200 0.002 0.000 1.028 80 S CB 1.138 64.361 63.200 0.038 0.000 0.906 80 S HN 0.204 nan 8.310 nan 0.000 0.528 81 I N 2.090 122.544 120.570 -0.194 0.000 2.354 81 I HA 0.333 4.503 4.170 -0.000 0.000 0.292 81 I C -0.485 175.543 176.117 -0.148 0.000 0.989 81 I CA -0.179 60.961 61.300 -0.266 0.000 1.188 81 I CB 1.486 39.172 38.000 -0.522 0.000 1.342 81 I HN 0.476 nan 8.210 nan 0.000 0.457 82 D N 5.640 125.996 120.400 -0.073 0.000 2.586 82 D HA 0.105 4.744 4.640 -0.000 0.000 0.254 82 D C -1.490 174.852 176.300 0.071 0.000 1.248 82 D CA -0.327 53.677 54.000 0.005 0.000 0.843 82 D CB 0.419 41.218 40.800 -0.003 0.000 1.332 82 D HN 0.274 nan 8.370 nan 0.000 0.523 83 Y N 2.407 122.712 120.300 0.009 0.000 2.326 83 Y HA 0.565 5.115 4.550 -0.000 0.000 0.337 83 Y C -0.907 175.045 175.900 0.087 0.000 1.023 83 Y CA -0.665 57.447 58.100 0.021 0.000 1.143 83 Y CB 0.648 39.110 38.460 0.004 0.000 1.183 83 Y HN 0.082 nan 8.280 nan 0.000 0.485 84 N N 7.355 125.595 118.700 -0.766 0.000 2.342 84 N HA 0.319 5.059 4.740 -0.000 0.000 0.293 84 N C -0.535 174.304 175.510 -1.119 0.000 1.026 84 N CA -0.563 52.117 53.050 -0.616 0.000 0.857 84 N CB 1.909 40.349 38.487 -0.077 0.000 1.256 84 N HN 0.794 nan 8.380 nan 0.000 0.484 85 I N -0.796 119.033 120.570 -1.234 0.000 2.938 85 I HA 0.401 4.570 4.170 -0.000 0.000 0.285 85 I C -2.199 173.610 176.117 -0.513 0.000 1.182 85 I CA -1.660 59.089 61.300 -0.918 0.000 1.388 85 I CB -0.001 37.401 38.000 -0.996 0.000 1.390 85 I HN 0.195 nan 8.210 nan 0.000 0.600 86 P HA 0.073 nan 4.420 nan 0.000 0.271 86 P C -1.004 176.267 177.300 -0.049 0.000 1.218 86 P CA -0.481 62.463 63.100 -0.260 0.000 0.780 86 P CB 0.632 32.128 31.700 -0.339 0.000 0.901 87 c N 4.137 122.737 118.600 0.000 0.000 2.281 87 c HA 0.380 4.950 4.570 -0.000 0.000 0.323 87 c C -0.219 173.816 174.090 -0.093 0.000 1.270 87 c CA -0.504 55.752 56.329 -0.122 0.000 1.559 87 c CB -0.675 41.698 42.510 -0.228 0.000 2.239 87 c HN 0.312 nan 8.230 nan 0.000 0.488 88 V N 7.696 127.552 119.914 -0.098 0.000 2.356 88 V HA 0.359 4.479 4.120 -0.000 0.000 0.258 88 V C 0.745 176.788 176.094 -0.084 0.000 1.065 88 V CA 0.391 62.656 62.300 -0.058 0.000 0.935 88 V CB 0.225 32.042 31.823 -0.010 0.000 1.061 88 V HN 1.020 nan 8.190 nan 0.000 0.484 89 S N 3.002 118.680 115.700 -0.037 0.000 2.739 89 S HA 0.392 4.862 4.470 -0.000 0.000 0.306 89 S C 1.379 175.982 174.600 0.005 0.000 1.115 89 S CA 0.049 58.229 58.200 -0.033 0.000 0.985 89 S CB 1.785 64.992 63.200 0.012 0.000 1.133 89 S HN 0.761 nan 8.310 nan 0.000 0.541 90 S N 0.716 116.416 115.700 -0.001 0.000 2.419 90 S HA -0.116 4.354 4.470 -0.000 0.000 0.233 90 S C 1.586 176.211 174.600 0.042 0.000 1.016 90 S CA 1.261 59.468 58.200 0.012 0.000 0.974 90 S CB -1.045 62.156 63.200 0.002 0.000 0.786 90 S HN 1.236 nan 8.310 nan 0.000 0.492 91 S N 0.084 115.834 115.700 0.083 0.000 2.557 91 S HA 0.606 5.076 4.470 -0.000 0.000 0.223 91 S C 0.861 175.619 174.600 0.264 0.000 0.969 91 S CA 0.035 58.316 58.200 0.134 0.000 0.927 91 S CB -0.056 63.200 63.200 0.092 0.000 0.806 91 S HN 1.342 nan 8.310 nan 0.000 0.489 92 G N 0.166 109.086 108.800 0.200 0.000 2.331 92 G HA2 0.169 4.128 3.960 -0.000 0.000 0.402 92 G HA3 0.169 4.128 3.960 -0.000 0.000 0.402 92 G C -1.070 173.785 174.900 -0.074 0.000 1.275 92 G CA -0.572 44.556 45.100 0.047 0.000 1.003 92 G HN 0.276 nan 8.290 nan 0.000 0.500 93 T N 1.036 115.334 114.554 -0.426 0.000 2.743 93 T HA 0.692 5.042 4.350 -0.000 0.000 0.292 93 T C -0.985 173.302 174.700 -0.688 0.000 0.972 93 T CA 0.208 62.091 62.100 -0.361 0.000 0.967 93 T CB 0.364 69.101 68.868 -0.219 0.000 0.926 93 T HN 0.487 nan 8.240 nan 0.000 0.459 94 F N 3.645 123.574 119.950 -0.035 0.000 2.588 94 F HA 0.483 5.010 4.527 -0.000 0.000 0.310 94 F C -2.250 173.531 175.800 -0.032 0.000 1.082 94 F CA -2.619 55.366 58.000 -0.024 0.000 0.929 94 F CB 1.794 40.785 39.000 -0.016 0.000 1.254 94 F HN 0.278 nan 8.300 nan 0.000 0.455 95 P HA 0.054 nan 4.420 nan 0.000 0.271 95 P C -0.814 176.560 177.300 0.122 0.000 1.216 95 P CA -0.103 63.027 63.100 0.049 0.000 0.776 95 P CB 1.177 32.884 31.700 0.013 0.000 0.881 96 c N 5.630 124.330 118.600 0.166 0.000 2.264 96 c HA 0.454 5.024 4.570 -0.000 0.000 0.324 96 c C -2.445 171.882 174.090 0.395 0.000 1.267 96 c CA -2.470 54.040 56.329 0.303 0.000 1.618 96 c CB -0.018 42.794 42.510 0.505 0.000 2.278 96 c HN 0.424 nan 8.230 nan 0.000 0.499 97 P HA 0.017 nan 4.420 nan 0.000 0.265 97 P C 0.718 178.056 177.300 0.062 0.000 1.193 97 P CA 0.419 63.615 63.100 0.160 0.000 0.765 97 P CB 0.561 32.301 31.700 0.068 0.000 0.823 98 Q N 4.584 124.212 119.800 -0.288 0.000 2.135 98 Q HA -0.231 4.108 4.340 -0.000 0.000 0.204 98 Q C 1.172 176.895 176.000 -0.461 0.000 0.981 98 Q CA 1.755 56.991 55.803 -0.944 0.000 0.856 98 Q CB -0.772 26.971 28.738 -1.659 0.000 0.902 98 Q HN 0.579 nan 8.270 nan 0.000 0.425 99 E N 1.048 121.100 120.200 -0.248 0.000 2.409 99 E HA -0.156 4.193 4.350 -0.000 0.000 0.198 99 E C 0.212 176.789 176.600 -0.038 0.000 1.024 99 E CA 1.049 57.368 56.400 -0.134 0.000 0.861 99 E CB -0.059 29.584 29.700 -0.094 0.000 0.788 99 E HN 0.339 nan 8.360 nan 0.000 0.521 100 D N 1.258 121.667 120.400 0.015 0.000 2.350 100 D HA -0.005 4.635 4.640 -0.000 0.000 0.213 100 D C 0.395 176.842 176.300 0.246 0.000 1.031 100 D CA 0.372 54.441 54.000 0.115 0.000 0.861 100 D CB 0.275 41.144 40.800 0.116 0.000 0.926 100 D HN 0.202 nan 8.370 nan 0.000 0.520 101 S N 0.537 116.361 115.700 0.207 0.000 2.576 101 S HA 0.410 4.880 4.470 -0.000 0.000 0.276 101 S C -0.209 174.588 174.600 0.329 0.000 1.339 101 S CA -0.571 57.837 58.200 0.347 0.000 1.039 101 S CB 0.555 63.945 63.200 0.318 0.000 0.902 101 S HN 0.300 nan 8.310 nan 0.000 0.516 102 Y N -0.938 119.503 120.300 0.235 0.000 2.689 102 Y HA 0.720 5.270 4.550 -0.000 0.000 0.333 102 Y C 0.461 176.474 175.900 0.189 0.000 1.208 102 Y CA -0.711 57.477 58.100 0.146 0.000 1.055 102 Y CB 0.355 38.867 38.460 0.086 0.000 1.304 102 Y HN 1.331 nan 8.280 nan 0.000 0.455 103 G N 1.737 110.697 108.800 0.268 0.000 2.574 103 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.282 103 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.282 103 G C -0.532 174.451 174.900 0.139 0.000 1.257 103 G CA 0.350 45.552 45.100 0.170 0.000 0.956 103 G HN 1.063 nan 8.290 nan 0.000 0.560 104 N N 1.066 119.842 118.700 0.125 0.000 2.672 104 N HA 0.263 5.002 4.740 -0.000 0.000 0.295 104 N C -0.485 175.166 175.510 0.235 0.000 1.924 104 N CA 0.224 53.385 53.050 0.184 0.000 0.851 104 N CB 0.666 39.227 38.487 0.124 0.000 1.281 104 N HN 0.732 nan 8.380 nan 0.000 0.494 105 W N -0.130 121.127 121.300 -0.072 0.000 3.118 105 W HA 0.787 5.447 4.660 -0.000 0.000 0.328 105 W C -1.036 175.319 176.519 -0.273 0.000 1.239 105 W CA -1.049 56.202 57.345 -0.157 0.000 1.176 105 W CB 0.609 30.035 29.460 -0.056 0.000 1.433 105 W HN -0.051 nan 8.180 nan 0.000 0.562 106 G N -0.263 108.179 108.800 -0.597 0.000 2.733 106 G HA2 0.579 4.539 3.960 -0.000 0.000 0.288 106 G HA3 0.579 4.539 3.960 -0.000 0.000 0.288 106 G C -1.982 172.567 174.900 -0.585 0.000 1.373 106 G CA -0.750 43.821 45.100 -0.882 0.000 0.895 106 G HN 0.850 nan 8.290 nan 0.000 0.479 107 c N 0.816 119.273 118.600 -0.239 0.000 2.431 107 c HA 0.657 5.227 4.570 -0.000 0.000 0.321 107 c C 0.061 174.310 174.090 0.263 0.000 1.202 107 c CA -1.163 55.233 56.329 0.111 0.000 1.398 107 c CB 0.883 43.421 42.510 0.047 0.000 2.047 107 c HN 0.654 nan 8.230 nan 0.000 0.465 108 K N 2.848 123.451 120.400 0.337 0.000 2.472 108 K HA 0.289 4.609 4.320 -0.000 0.000 0.280 108 K C 1.237 177.886 176.600 0.083 0.000 1.028 108 K CA 1.608 58.006 56.287 0.186 0.000 1.045 108 K CB 0.377 32.915 32.500 0.063 0.000 0.902 108 K HN 1.555 nan 8.250 nan 0.000 0.478 109 G N 3.714 112.542 108.800 0.047 0.000 2.176 109 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.253 109 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.253 109 G C 0.660 175.548 174.900 -0.019 0.000 0.979 109 G CA 0.568 45.665 45.100 -0.004 0.000 0.641 109 G HN 0.605 nan 8.290 nan 0.000 0.530 110 M N -0.261 119.347 119.600 0.012 0.000 2.279 110 M HA 0.435 4.915 4.480 -0.000 0.000 0.299 110 M C 1.440 177.732 176.300 -0.014 0.000 0.970 110 M CA 0.773 56.063 55.300 -0.017 0.000 1.065 110 M CB 1.125 33.709 32.600 -0.027 0.000 1.669 110 M HN 1.403 nan 8.290 nan 0.000 0.582 111 G N 1.839 110.658 108.800 0.032 0.000 2.632 111 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.224 111 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.224 111 G C -0.368 174.474 174.900 -0.097 0.000 1.341 111 G CA -0.483 44.630 45.100 0.021 0.000 0.880 111 G HN 0.638 nan 8.290 nan 0.000 0.566 112 A N -1.106 121.639 122.820 -0.125 0.000 2.425 112 A HA 0.529 4.849 4.320 -0.000 0.000 0.249 112 A C 0.723 178.107 177.584 -0.333 0.000 1.084 112 A CA 0.816 52.704 52.037 -0.248 0.000 0.781 112 A CB 0.050 18.960 19.000 -0.149 0.000 1.019 112 A HN 1.785 nan 8.150 nan 0.000 0.490 113 c N 1.688 119.937 118.600 -0.585 0.000 2.341 113 c HA 0.478 5.048 4.570 -0.000 0.000 0.338 113 c C 1.885 175.746 174.090 -0.382 0.000 1.257 113 c CA 0.106 56.044 56.329 -0.652 0.000 1.883 113 c CB 0.810 42.445 42.510 -1.459 0.000 2.334 113 c HN 0.990 nan 8.230 nan 0.000 0.524 114 S N 1.668 117.264 115.700 -0.173 0.000 2.528 114 S HA -0.035 4.435 4.470 -0.000 0.000 0.219 114 S C 0.498 175.133 174.600 0.057 0.000 0.985 114 S CA 0.009 58.182 58.200 -0.045 0.000 0.914 114 S CB -0.353 62.835 63.200 -0.021 0.000 0.776 114 S HN 0.903 nan 8.310 nan 0.000 0.526 115 N N 1.676 120.448 118.700 0.120 0.000 2.476 115 N HA 0.243 4.982 4.740 -0.000 0.000 0.275 115 N C -0.717 175.050 175.510 0.429 0.000 1.190 115 N CA -0.408 52.799 53.050 0.262 0.000 0.977 115 N CB 1.244 39.908 38.487 0.295 0.000 1.200 115 N HN 0.077 nan 8.380 nan 0.000 0.515 116 S N -0.636 115.271 115.700 0.345 0.000 2.565 116 S HA 0.048 4.518 4.470 -0.000 0.000 0.274 116 S C 0.899 175.644 174.600 0.243 0.000 1.309 116 S CA -0.470 57.891 58.200 0.267 0.000 1.043 116 S CB 0.382 63.666 63.200 0.141 0.000 0.939 116 S HN 0.550 nan 8.310 nan 0.000 0.504 117 Q N 2.893 122.700 119.800 0.013 0.000 2.472 117 Q HA 0.075 4.415 4.340 -0.000 0.000 0.208 117 Q C 1.421 177.394 176.000 -0.044 0.000 0.958 117 Q CA 0.683 56.382 55.803 -0.173 0.000 0.932 117 Q CB 0.050 28.532 28.738 -0.426 0.000 1.007 117 Q HN 0.861 nan 8.270 nan 0.000 0.508 118 G N 0.921 109.723 108.800 0.004 0.000 3.393 118 G HA2 0.259 4.219 3.960 -0.000 0.000 0.255 118 G HA3 0.259 4.219 3.960 -0.000 0.000 0.255 118 G C 0.496 175.377 174.900 -0.032 0.000 1.097 118 G CA -0.239 44.856 45.100 -0.008 0.000 0.780 118 G HN 0.259 nan 8.290 nan 0.000 0.540 119 I N -2.433 118.092 120.570 -0.075 0.000 2.947 119 I HA 0.868 5.038 4.170 -0.000 0.000 0.314 119 I C 0.326 176.253 176.117 -0.316 0.000 1.028 119 I CA -1.515 59.672 61.300 -0.188 0.000 1.077 119 I CB 1.852 39.712 38.000 -0.234 0.000 1.274 119 I HN -0.065 nan 8.210 nan 0.000 0.485 120 A N 2.545 125.180 122.820 -0.309 0.000 2.407 120 A HA 0.551 4.871 4.320 -0.000 0.000 0.248 120 A C -1.289 175.951 177.584 -0.573 0.000 1.082 120 A CA 0.149 51.942 52.037 -0.406 0.000 0.785 120 A CB -0.037 18.677 19.000 -0.475 0.000 1.020 120 A HN 0.641 nan 8.150 nan 0.000 0.489 121 Y N -0.460 119.714 120.300 -0.212 0.000 2.477 121 Y HA 0.433 4.982 4.550 -0.000 0.000 0.347 121 Y C -0.266 175.489 175.900 -0.241 0.000 0.981 121 Y CA -0.516 57.581 58.100 -0.006 0.000 1.033 121 Y CB 1.539 40.053 38.460 0.090 0.000 1.245 121 Y HN 0.695 nan 8.280 nan 0.000 0.455 122 W N 2.241 123.561 121.300 0.034 0.000 2.433 122 W HA 0.584 5.243 4.660 -0.000 0.000 0.315 122 W C -0.005 176.473 176.519 -0.068 0.000 1.087 122 W CA -0.543 56.684 57.345 -0.196 0.000 1.205 122 W CB 2.124 31.391 29.460 -0.322 0.000 1.288 122 W HN 0.486 nan 8.180 nan 0.000 0.504 123 S N 0.559 116.243 115.700 -0.026 0.000 2.587 123 S HA 0.238 4.708 4.470 -0.000 0.000 0.269 123 S C 0.245 174.896 174.600 0.084 0.000 1.154 123 S CA -0.269 58.010 58.200 0.132 0.000 0.824 123 S CB 1.159 64.450 63.200 0.151 0.000 1.118 123 S HN 0.444 nan 8.310 nan 0.000 0.462 124 T N -0.636 114.019 114.554 0.169 0.000 3.163 124 T HA 0.193 4.542 4.350 -0.000 0.000 0.252 124 T C 0.932 175.691 174.700 0.099 0.000 1.056 124 T CA 0.814 62.989 62.100 0.126 0.000 0.947 124 T CB -0.307 68.641 68.868 0.132 0.000 1.016 124 T HN 0.596 nan 8.240 nan 0.000 0.554 125 D N 1.588 122.045 120.400 0.095 0.000 2.182 125 D HA -0.060 4.580 4.640 -0.000 0.000 0.201 125 D C 0.433 176.741 176.300 0.013 0.000 0.986 125 D CA 0.751 54.805 54.000 0.090 0.000 0.847 125 D CB -0.321 40.606 40.800 0.212 0.000 0.942 125 D HN 0.473 nan 8.370 nan 0.000 0.467 126 L N 0.779 122.031 121.223 0.048 0.000 2.334 126 L HA 0.180 4.520 4.340 -0.000 0.000 0.286 126 L C -0.188 176.871 176.870 0.315 0.000 1.108 126 L CA -0.470 54.416 54.840 0.077 0.000 0.875 126 L CB -0.271 42.010 42.059 0.369 0.000 1.246 126 L HN 0.085 nan 8.230 nan 0.000 0.439 127 F N 1.657 121.731 119.950 0.207 0.000 3.034 127 F HA -0.279 4.248 4.527 -0.000 0.000 0.286 127 F C 1.578 177.501 175.800 0.204 0.000 0.804 127 F CA 0.931 59.055 58.000 0.208 0.000 1.161 127 F CB -2.061 37.102 39.000 0.271 0.000 1.317 127 F HN 0.753 nan 8.300 nan 0.000 0.453 128 G N -0.980 107.977 108.800 0.261 0.000 2.179 128 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.260 128 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.260 128 G C 0.083 175.106 174.900 0.206 0.000 0.977 128 G CA -0.039 45.182 45.100 0.202 0.000 0.641 128 G HN 0.692 nan 8.290 nan 0.000 0.533 129 F N 1.779 121.764 119.950 0.058 0.000 2.411 129 F HA 0.652 5.179 4.527 -0.000 0.000 0.355 129 F C 0.319 176.053 175.800 -0.109 0.000 1.117 129 F CA -2.235 55.696 58.000 -0.115 0.000 1.139 129 F CB 0.466 39.163 39.000 -0.504 0.000 1.120 129 F HN 0.165 nan 8.300 nan 0.000 0.493 130 Y N 6.407 126.246 120.300 -0.768 0.000 2.531 130 Y HA 0.400 4.950 4.550 -0.000 0.000 0.347 130 Y C 0.160 175.682 175.900 -0.631 0.000 1.024 130 Y CA 0.522 58.320 58.100 -0.503 0.000 1.306 130 Y CB 0.071 38.336 38.460 -0.325 0.000 1.149 130 Y HN 0.807 nan 8.280 nan 0.000 0.527 131 T N 2.388 116.540 114.554 -0.671 0.000 2.630 131 T HA 0.344 4.693 4.350 -0.000 0.000 0.300 131 T C -1.080 173.224 174.700 -0.659 0.000 1.261 131 T CA -0.207 61.570 62.100 -0.538 0.000 1.060 131 T CB 0.845 69.564 68.868 -0.248 0.000 1.670 131 T HN 0.488 nan 8.240 nan 0.000 0.473 132 T N 1.598 115.770 114.554 -0.636 0.000 3.029 132 T HA 0.495 4.844 4.350 -0.000 0.000 0.346 132 T C -2.349 172.074 174.700 -0.461 0.000 1.211 132 T CA -1.486 60.162 62.100 -0.754 0.000 1.009 132 T CB 0.925 69.236 68.868 -0.928 0.000 1.084 132 T HN 0.233 nan 8.240 nan 0.000 0.536 133 P HA -0.075 nan 4.420 nan 0.000 0.226 133 P C 1.858 178.857 177.300 -0.502 0.000 1.153 133 P CA 0.772 63.496 63.100 -0.627 0.000 0.777 133 P CB -0.144 30.777 31.700 -1.299 0.000 0.794 134 T N -3.188 111.137 114.554 -0.382 0.000 2.849 134 T HA -0.125 4.224 4.350 -0.000 0.000 0.270 134 T C 0.756 175.425 174.700 -0.051 0.000 1.066 134 T CA 0.865 62.913 62.100 -0.086 0.000 1.130 134 T CB -0.858 67.986 68.868 -0.041 0.000 0.864 134 T HN 0.204 nan 8.240 nan 0.000 0.481 135 N N -0.214 118.431 118.700 -0.092 0.000 2.747 135 N HA 0.461 5.201 4.740 -0.000 0.000 0.262 135 N C -1.721 173.822 175.510 0.056 0.000 1.261 135 N CA -0.592 52.473 53.050 0.025 0.000 0.809 135 N CB 1.507 40.002 38.487 0.013 0.000 1.450 135 N HN 0.221 nan 8.380 nan 0.000 0.560 136 V N 0.713 120.689 119.914 0.104 0.000 3.236 136 V HA 0.592 4.712 4.120 -0.000 0.000 0.287 136 V C -1.348 174.808 176.094 0.104 0.000 1.491 136 V CA -0.210 62.189 62.300 0.164 0.000 1.037 136 V CB 2.304 34.227 31.823 0.166 0.000 1.160 136 V HN 0.694 nan 8.190 nan 0.000 0.453 137 T N 5.823 120.498 114.554 0.201 0.000 2.841 137 T HA 0.691 5.041 4.350 -0.000 0.000 0.283 137 T C -0.973 173.788 174.700 0.103 0.000 1.000 137 T CA -0.410 61.744 62.100 0.090 0.000 0.977 137 T CB 1.217 70.197 68.868 0.187 0.000 0.979 137 T HN 0.541 nan 8.240 nan 0.000 0.446 138 L N 2.423 123.615 121.223 -0.052 0.000 2.346 138 L HA 0.609 4.949 4.340 -0.000 0.000 0.274 138 L C 0.089 176.785 176.870 -0.291 0.000 1.007 138 L CA -0.811 53.896 54.840 -0.222 0.000 0.818 138 L CB 2.056 43.989 42.059 -0.209 0.000 1.284 138 L HN 0.642 nan 8.230 nan 0.000 0.424 139 E N 3.920 123.942 120.200 -0.297 0.000 2.185 139 E HA 0.446 4.795 4.350 -0.000 0.000 0.261 139 E C -1.360 175.084 176.600 -0.260 0.000 0.879 139 E CA -0.610 55.620 56.400 -0.283 0.000 0.756 139 E CB 1.573 31.200 29.700 -0.121 0.000 1.152 139 E HN 0.548 nan 8.360 nan 0.000 0.416 140 M N 3.303 122.766 119.600 -0.228 0.000 2.180 140 M HA 0.314 4.794 4.480 -0.000 0.000 0.350 140 M C -0.214 176.021 176.300 -0.109 0.000 1.125 140 M CA -0.599 54.569 55.300 -0.219 0.000 1.031 140 M CB 1.613 34.089 32.600 -0.206 0.000 1.623 140 M HN 0.469 nan 8.290 nan 0.000 0.451 141 T N -0.011 114.481 114.554 -0.103 0.000 2.906 141 T HA 0.981 5.331 4.350 -0.000 0.000 0.295 141 T C -0.186 174.513 174.700 -0.002 0.000 1.061 141 T CA -0.545 61.530 62.100 -0.041 0.000 1.000 141 T CB 2.444 71.183 68.868 -0.214 0.000 1.103 141 T HN 0.990 nan 8.240 nan 0.000 0.486 142 G N 0.313 109.197 108.800 0.140 0.000 2.335 142 G HA2 0.468 4.427 3.960 -0.000 0.000 0.291 142 G HA3 0.468 4.427 3.960 -0.000 0.000 0.291 142 G C -2.436 172.654 174.900 0.316 0.000 1.261 142 G CA -0.975 44.266 45.100 0.235 0.000 0.871 142 G HN 0.740 nan 8.290 nan 0.000 0.491 143 Y N -0.684 119.910 120.300 0.490 0.000 2.391 143 Y HA 0.622 5.172 4.550 -0.001 0.000 0.341 143 Y C -0.535 175.712 175.900 0.579 0.000 0.965 143 Y CA -0.674 57.763 58.100 0.561 0.000 1.067 143 Y CB 2.399 41.274 38.460 0.692 0.000 1.199 143 Y HN 0.548 nan 8.280 nan 0.000 0.450 144 F N 4.840 125.112 119.950 0.537 0.000 2.411 144 F HA 0.497 5.024 4.527 -0.001 0.000 0.350 144 F C -1.007 175.059 175.800 0.444 0.000 1.114 144 F CA -0.875 57.401 58.000 0.460 0.000 1.135 144 F CB 0.642 39.850 39.000 0.345 0.000 1.120 144 F HN 0.387 nan 8.300 nan 0.000 0.495 145 L N 9.893 131.075 121.223 -0.068 0.000 2.283 145 L HA 0.550 4.889 4.340 -0.000 0.000 0.281 145 L C -2.478 174.265 176.870 -0.212 0.000 1.033 145 L CA -2.588 52.182 54.840 -0.117 0.000 0.848 145 L CB 0.462 42.448 42.059 -0.122 0.000 1.226 145 L HN 0.335 nan 8.230 nan 0.000 0.429 146 P HA 0.263 nan 4.420 nan 0.000 0.276 146 P C -2.409 174.964 177.300 0.121 0.000 1.243 146 P CA -1.371 61.775 63.100 0.075 0.000 0.768 146 P CB 0.517 32.223 31.700 0.009 0.000 0.856 147 P HA -0.010 nan 4.420 nan 0.000 0.235 147 P C 0.266 177.646 177.300 0.133 0.000 1.177 147 P CA 1.140 64.301 63.100 0.103 0.000 0.785 147 P CB 0.693 32.438 31.700 0.075 0.000 0.885 148 Q N -0.420 119.510 119.800 0.216 0.000 2.389 148 Q HA 0.397 4.737 4.340 -0.000 0.000 0.277 148 Q C -1.146 174.951 176.000 0.162 0.000 1.082 148 Q CA -0.425 55.465 55.803 0.145 0.000 0.810 148 Q CB 1.353 30.137 28.738 0.077 0.000 1.374 148 Q HN -0.301 nan 8.270 nan 0.000 0.422 149 T N 2.249 116.849 114.554 0.076 0.000 2.851 149 T HA 0.710 5.060 4.350 -0.000 0.000 0.298 149 T C -0.031 174.534 174.700 -0.225 0.000 0.977 149 T CA 0.721 62.797 62.100 -0.041 0.000 1.126 149 T CB 0.539 69.439 68.868 0.054 0.000 0.916 149 T HN 0.852 nan 8.240 nan 0.000 0.529 150 G N 1.873 110.312 108.800 -0.602 0.000 2.350 150 G HA2 0.279 4.239 3.960 -0.000 0.000 0.276 150 G HA3 0.279 4.239 3.960 -0.000 0.000 0.276 150 G C -1.091 173.291 174.900 -0.863 0.000 1.313 150 G CA -0.937 43.669 45.100 -0.822 0.000 0.903 150 G HN 0.580 nan 8.290 nan 0.000 0.490 151 S N -0.012 115.406 115.700 -0.471 0.000 2.489 151 S HA 0.627 5.097 4.470 -0.000 0.000 0.277 151 S C -1.209 173.212 174.600 -0.298 0.000 1.230 151 S CA -0.059 58.011 58.200 -0.217 0.000 1.053 151 S CB 0.433 63.605 63.200 -0.047 0.000 0.955 151 S HN 0.388 nan 8.310 nan 0.000 0.488 152 Y N 1.337 121.489 120.300 -0.246 0.000 2.335 152 Y HA 0.342 4.892 4.550 -0.000 0.000 0.338 152 Y C 0.704 176.424 175.900 -0.301 0.000 0.977 152 Y CA -0.745 57.157 58.100 -0.331 0.000 1.114 152 Y CB 1.516 39.717 38.460 -0.433 0.000 1.182 152 Y HN 0.401 nan 8.280 nan 0.000 0.463 153 T N 5.339 119.747 114.554 -0.242 0.000 2.821 153 T HA 0.411 4.761 4.350 -0.000 0.000 0.307 153 T C -0.564 173.978 174.700 -0.264 0.000 1.034 153 T CA -0.560 61.442 62.100 -0.162 0.000 0.953 153 T CB -0.330 68.470 68.868 -0.113 0.000 0.968 153 T HN 0.216 nan 8.240 nan 0.000 0.462 154 F N 1.886 121.768 119.950 -0.113 0.000 2.389 154 F HA 0.564 5.091 4.527 -0.000 0.000 0.337 154 F C 1.119 176.822 175.800 -0.162 0.000 1.112 154 F CA -0.214 57.706 58.000 -0.133 0.000 1.192 154 F CB 1.220 40.098 39.000 -0.204 0.000 1.185 154 F HN 0.406 nan 8.300 nan 0.000 0.552 155 S N 2.169 117.889 115.700 0.032 0.000 2.541 155 S HA 0.687 5.157 4.470 -0.000 0.000 0.271 155 S C -1.610 173.032 174.600 0.070 0.000 1.133 155 S CA -0.627 57.562 58.200 -0.018 0.000 0.876 155 S CB 0.542 63.757 63.200 0.025 0.000 1.105 155 S HN 0.285 nan 8.310 nan 0.000 0.470 156 F N 2.780 122.757 119.950 0.045 0.000 2.426 156 F HA 0.609 5.136 4.527 -0.000 0.000 0.348 156 F C 1.157 176.965 175.800 0.013 0.000 1.124 156 F CA -1.122 56.893 58.000 0.025 0.000 1.008 156 F CB 1.279 40.281 39.000 0.003 0.000 1.139 156 F HN 0.779 nan 8.300 nan 0.000 0.452 157 A N 1.915 124.850 122.820 0.192 0.000 1.969 157 A HA 0.103 4.423 4.320 -0.000 0.000 0.218 157 A C 1.051 178.679 177.584 0.072 0.000 1.169 157 A CA 1.776 53.872 52.037 0.099 0.000 0.635 157 A CB -0.179 18.859 19.000 0.063 0.000 0.810 157 A HN 0.680 nan 8.150 nan 0.000 0.445 158 T N -2.868 111.724 114.554 0.063 0.000 2.739 158 T HA 0.507 4.857 4.350 -0.000 0.000 0.303 158 T C -2.075 172.612 174.700 -0.023 0.000 1.389 158 T CA -0.209 61.904 62.100 0.022 0.000 1.001 158 T CB 1.527 70.391 68.868 -0.007 0.000 1.436 158 T HN 0.258 nan 8.240 nan 0.000 0.500 159 V N 3.011 122.895 119.914 -0.050 0.000 2.569 159 V HA 0.616 4.736 4.120 -0.000 0.000 0.301 159 V C -1.416 174.627 176.094 -0.085 0.000 1.044 159 V CA -0.710 61.522 62.300 -0.113 0.000 0.874 159 V CB 1.811 33.549 31.823 -0.142 0.000 1.002 159 V HN 0.889 nan 8.190 nan 0.000 0.424 160 D N 2.932 123.313 120.400 -0.030 0.000 2.386 160 D HA 0.383 5.023 4.640 -0.000 0.000 0.247 160 D C -0.302 176.013 176.300 0.024 0.000 1.336 160 D CA -0.232 53.757 54.000 -0.019 0.000 0.976 160 D CB 2.003 42.828 40.800 0.041 0.000 1.257 160 D HN 0.450 nan 8.370 nan 0.000 0.570 161 D N 0.824 121.071 120.400 -0.255 0.000 2.525 161 D HA 0.099 4.739 4.640 -0.000 0.000 0.248 161 D C 0.007 175.925 176.300 -0.636 0.000 1.000 161 D CA 0.390 54.125 54.000 -0.441 0.000 0.923 161 D CB 0.599 41.044 40.800 -0.591 0.000 1.101 161 D HN 0.222 nan 8.370 nan 0.000 0.493 162 S N -0.897 114.340 115.700 -0.772 0.000 2.536 162 S HA 0.762 5.231 4.470 -0.000 0.000 0.271 162 S C -1.773 172.529 174.600 -0.496 0.000 1.134 162 S CA -0.416 57.382 58.200 -0.669 0.000 0.897 162 S CB 1.489 64.136 63.200 -0.922 0.000 1.094 162 S HN 0.209 nan 8.310 nan 0.000 0.473 163 A N 2.461 125.082 122.820 -0.333 0.000 2.605 163 A HA 0.800 5.120 4.320 -0.000 0.000 0.294 163 A C -1.541 175.972 177.584 -0.118 0.000 1.062 163 A CA -0.672 51.217 52.037 -0.247 0.000 0.682 163 A CB 0.863 19.639 19.000 -0.374 0.000 1.278 163 A HN 1.363 nan 8.150 nan 0.000 0.410 164 I N -1.197 119.312 120.570 -0.101 0.000 2.934 164 I HA 0.898 5.068 4.170 -0.000 0.000 0.306 164 I C -1.081 175.089 176.117 0.089 0.000 1.110 164 I CA -1.014 60.197 61.300 -0.148 0.000 1.019 164 I CB 2.010 39.564 38.000 -0.744 0.000 1.227 164 I HN 0.742 nan 8.210 nan 0.000 0.434 165 L N 2.871 124.097 121.223 0.005 0.000 2.410 165 L HA 0.820 5.160 4.340 -0.000 0.000 0.270 165 L C -1.102 175.728 176.870 -0.067 0.000 0.983 165 L CA 0.051 54.853 54.840 -0.064 0.000 0.822 165 L CB 1.961 43.860 42.059 -0.266 0.000 1.285 165 L HN 0.842 nan 8.230 nan 0.000 0.409 166 S N 3.071 118.736 115.700 -0.059 0.000 2.538 166 S HA 0.750 5.220 4.470 -0.000 0.000 0.288 166 S C -1.123 173.382 174.600 -0.158 0.000 1.108 166 S CA -0.527 57.651 58.200 -0.038 0.000 0.971 166 S CB 2.146 65.398 63.200 0.087 0.000 1.041 166 S HN 0.371 nan 8.310 nan 0.000 0.483 167 V N 1.875 121.679 119.914 -0.183 0.000 2.588 167 V HA 0.970 5.090 4.120 -0.000 0.000 0.304 167 V C 0.306 176.352 176.094 -0.081 0.000 1.042 167 V CA -0.150 62.033 62.300 -0.195 0.000 0.877 167 V CB 1.048 32.676 31.823 -0.326 0.000 0.996 167 V HN 1.259 nan 8.190 nan 0.000 0.425 168 G N 2.728 111.494 108.800 -0.057 0.000 2.528 168 G HA2 0.413 4.372 3.960 -0.000 0.000 0.681 168 G HA3 0.413 4.372 3.960 -0.000 0.000 0.681 168 G C -0.110 174.709 174.900 -0.135 0.000 1.340 168 G CA -0.458 44.640 45.100 -0.002 0.000 0.855 168 G HN 1.274 nan 8.290 nan 0.000 0.649 169 G N -0.412 108.318 108.800 -0.118 0.000 2.353 169 G HA2 0.535 4.494 3.960 -0.000 0.000 0.239 169 G HA3 0.535 4.494 3.960 -0.000 0.000 0.239 169 G C 1.190 176.036 174.900 -0.089 0.000 1.295 169 G CA 1.357 46.375 45.100 -0.136 0.000 0.884 169 G HN 2.119 nan 8.290 nan 0.000 0.537 170 S N 0.507 116.159 115.700 -0.079 0.000 3.084 170 S HA -0.192 4.278 4.470 -0.000 0.000 0.277 170 S C 1.183 175.753 174.600 -0.050 0.000 1.295 170 S CA 1.001 59.174 58.200 -0.046 0.000 1.170 170 S CB -1.121 62.058 63.200 -0.035 0.000 1.412 170 S HN 0.575 nan 8.310 nan 0.000 0.669 171 I N -0.496 120.032 120.570 -0.070 0.000 3.623 171 I HA 0.300 4.470 4.170 -0.000 0.000 0.253 171 I C 2.503 178.597 176.117 -0.037 0.000 1.144 171 I CA 1.111 62.376 61.300 -0.058 0.000 1.461 171 I CB -1.485 36.479 38.000 -0.060 0.000 1.575 171 I HN 0.296 nan 8.210 nan 0.000 0.445 172 A N 1.371 124.129 122.820 -0.102 0.000 1.872 172 A HA 0.116 4.436 4.320 -0.000 0.000 0.214 172 A C 0.731 178.362 177.584 0.078 0.000 1.187 172 A CA 1.385 53.383 52.037 -0.065 0.000 0.614 172 A CB -0.249 18.607 19.000 -0.240 0.000 0.826 172 A HN 0.508 nan 8.150 nan 0.000 0.442 173 F N -4.073 115.863 119.950 -0.024 0.000 2.978 173 F HA 0.575 5.102 4.527 -0.000 0.000 0.324 173 F C -1.365 174.423 175.800 -0.021 0.000 1.157 173 F CA -1.562 56.422 58.000 -0.026 0.000 0.879 173 F CB 0.482 39.457 39.000 -0.042 0.000 1.364 173 F HN -0.167 nan 8.300 nan 0.000 0.465 174 E N 0.875 121.248 120.200 0.288 0.000 2.301 174 E HA 0.297 4.647 4.350 -0.000 0.000 0.275 174 E C -0.615 176.143 176.600 0.264 0.000 1.030 174 E CA -0.475 56.024 56.400 0.165 0.000 0.852 174 E CB 1.638 31.407 29.700 0.116 0.000 1.060 174 E HN 0.746 nan 8.360 nan 0.000 0.401 175 c N 1.132 119.819 118.600 0.146 0.000 2.563 175 c HA -0.084 4.485 4.570 -0.000 0.000 0.411 175 c C 1.359 175.581 174.090 0.220 0.000 1.386 175 c CA -0.274 56.182 56.329 0.212 0.000 1.703 175 c CB -1.189 41.375 42.510 0.089 0.000 2.596 175 c HN 0.925 nan 8.230 nan 0.000 0.605 176 c N 1.770 120.550 118.600 0.301 0.000 4.326 176 c HA -0.189 4.380 4.570 -0.000 0.000 0.284 176 c C 1.139 175.332 174.090 0.172 0.000 1.419 176 c CA 1.111 57.542 56.329 0.170 0.000 1.920 176 c CB -2.559 39.965 42.510 0.023 0.000 1.306 176 c HN 1.156 nan 8.230 nan 0.000 0.786 177 A N -1.162 121.799 122.820 0.236 0.000 2.663 177 A HA 0.383 4.703 4.320 -0.000 0.000 0.273 177 A C 1.069 178.654 177.584 0.001 0.000 0.932 177 A CA 0.703 52.815 52.037 0.124 0.000 1.055 177 A CB -0.071 19.001 19.000 0.119 0.000 1.206 177 A HN 0.630 nan 8.150 nan 0.000 0.485 178 Q N 0.608 120.334 119.800 -0.122 0.000 2.135 178 Q HA -0.203 4.136 4.340 -0.000 0.000 0.204 178 Q C 0.987 176.712 176.000 -0.459 0.000 0.981 178 Q CA 2.113 57.486 55.803 -0.718 0.000 0.856 178 Q CB 0.034 28.521 28.738 -0.420 0.000 0.902 178 Q HN 0.803 nan 8.270 nan 0.000 0.425 179 E N -0.106 119.984 120.200 -0.183 0.000 2.479 179 E HA 0.012 4.362 4.350 -0.000 0.000 0.193 179 E C 0.024 176.585 176.600 -0.066 0.000 1.049 179 E CA -0.251 56.084 56.400 -0.109 0.000 0.870 179 E CB 0.394 30.067 29.700 -0.046 0.000 0.944 179 E HN 0.300 nan 8.360 nan 0.000 0.492 180 Q N 1.181 120.943 119.800 -0.063 0.000 2.382 180 Q HA 0.206 4.546 4.340 -0.000 0.000 0.229 180 Q C -2.101 173.890 176.000 -0.015 0.000 1.006 180 Q CA -1.768 54.022 55.803 -0.022 0.000 0.916 180 Q CB -0.285 28.451 28.738 -0.003 0.000 1.235 180 Q HN -0.005 nan 8.270 nan 0.000 0.512 181 P HA 0.040 nan 4.420 nan 0.000 0.267 181 P C -2.330 174.958 177.300 -0.019 0.000 1.201 181 P CA -0.625 62.465 63.100 -0.016 0.000 0.775 181 P CB -0.416 31.267 31.700 -0.028 0.000 0.854 182 P HA 0.057 nan 4.420 nan 0.000 0.269 182 P C 0.077 177.370 177.300 -0.010 0.000 1.209 182 P CA 0.094 63.198 63.100 0.008 0.000 0.776 182 P CB 0.248 31.925 31.700 -0.038 0.000 0.876 183 I N -0.560 120.031 120.570 0.034 0.000 3.079 183 I HA 0.278 4.447 4.170 -0.000 0.000 0.295 183 I C 1.116 177.198 176.117 -0.059 0.000 1.094 183 I CA -0.431 60.856 61.300 -0.023 0.000 1.295 183 I CB 0.434 38.442 38.000 0.013 0.000 1.443 183 I HN 0.331 nan 8.210 nan 0.000 0.607 184 T N -1.138 113.308 114.554 -0.180 0.000 3.086 184 T HA 0.090 4.439 4.350 -0.000 0.000 0.250 184 T C 0.847 175.525 174.700 -0.035 0.000 1.074 184 T CA -0.051 61.855 62.100 -0.323 0.000 0.988 184 T CB -0.438 68.057 68.868 -0.622 0.000 0.988 184 T HN 0.629 nan 8.240 nan 0.000 0.530 185 S N 2.640 118.327 115.700 -0.022 0.000 2.546 185 S HA 0.167 4.636 4.470 -0.000 0.000 0.290 185 S C 1.284 175.802 174.600 -0.137 0.000 1.290 185 S CA 0.242 58.403 58.200 -0.064 0.000 1.069 185 S CB 0.286 63.444 63.200 -0.071 0.000 0.846 185 S HN 0.643 nan 8.310 nan 0.000 0.495 186 T N 1.582 115.958 114.554 -0.296 0.000 3.176 186 T HA 0.204 4.554 4.350 -0.000 0.000 0.263 186 T C 0.384 174.486 174.700 -0.996 0.000 1.021 186 T CA -0.478 61.144 62.100 -0.797 0.000 0.905 186 T CB -0.430 68.205 68.868 -0.388 0.000 1.057 186 T HN 0.493 nan 8.240 nan 0.000 0.558 187 N N 1.782 120.162 118.700 -0.533 0.000 3.254 187 N HA 0.188 4.928 4.740 -0.000 0.000 0.308 187 N C -0.984 174.388 175.510 -0.230 0.000 1.281 187 N CA -1.048 51.812 53.050 -0.316 0.000 1.212 187 N CB -1.073 37.320 38.487 -0.156 0.000 1.478 187 N HN 0.266 nan 8.380 nan 0.000 0.548 188 F N -0.362 119.587 119.950 -0.001 0.000 2.506 188 F HA 0.094 4.621 4.527 -0.000 0.000 0.351 188 F C 2.161 177.930 175.800 -0.051 0.000 1.136 188 F CA -0.229 57.756 58.000 -0.025 0.000 1.298 188 F CB 0.152 39.146 39.000 -0.011 0.000 1.145 188 F HN 0.121 nan 8.300 nan 0.000 0.593 189 T N 2.292 116.906 114.554 0.101 0.000 2.851 189 T HA 0.116 4.466 4.350 -0.000 0.000 0.262 189 T C 0.775 175.453 174.700 -0.036 0.000 1.043 189 T CA 1.006 63.097 62.100 -0.015 0.000 1.140 189 T CB -0.115 68.677 68.868 -0.128 0.000 0.872 189 T HN 0.273 nan 8.240 nan 0.000 0.446 190 I N 2.224 122.743 120.570 -0.085 0.000 2.410 190 I HA 0.328 4.497 4.170 -0.000 0.000 0.286 190 I C -0.550 175.535 176.117 -0.052 0.000 1.009 190 I CA -0.890 60.321 61.300 -0.148 0.000 1.111 190 I CB 1.367 39.072 38.000 -0.491 0.000 1.262 190 I HN -0.038 nan 8.210 nan 0.000 0.443 191 N N 5.309 124.019 118.700 0.017 0.000 2.521 191 N HA 0.240 4.980 4.740 -0.000 0.000 0.236 191 N C 0.438 175.944 175.510 -0.006 0.000 1.067 191 N CA -0.156 52.887 53.050 -0.011 0.000 0.939 191 N CB 1.462 40.026 38.487 0.127 0.000 1.201 191 N HN 0.834 nan 8.380 nan 0.000 0.511 192 G N 3.624 112.423 108.800 -0.003 0.000 3.707 192 G HA2 0.203 4.163 3.960 -0.000 0.000 0.286 192 G HA3 0.203 4.163 3.960 -0.000 0.000 0.286 192 G C 0.586 175.417 174.900 -0.114 0.000 1.112 192 G CA -0.325 44.797 45.100 0.037 0.000 0.861 192 G HN 0.564 nan 8.290 nan 0.000 0.534 193 I N 0.939 121.413 120.570 -0.160 0.000 2.618 193 I HA 0.067 4.237 4.170 -0.000 0.000 0.284 193 I C 0.640 176.626 176.117 -0.218 0.000 1.146 193 I CA -0.511 60.660 61.300 -0.216 0.000 1.425 193 I CB 1.003 38.898 38.000 -0.175 0.000 1.383 193 I HN -0.083 nan 8.210 nan 0.000 0.562 194 K N 9.224 129.439 120.400 -0.308 0.000 2.436 194 K HA 0.181 4.501 4.320 -0.000 0.000 0.282 194 K C -2.465 173.974 176.600 -0.268 0.000 1.044 194 K CA -1.230 54.889 56.287 -0.280 0.000 1.028 194 K CB 0.330 32.607 32.500 -0.372 0.000 0.919 194 K HN 0.115 nan 8.250 nan 0.000 0.474 195 P HA -0.004 nan 4.420 nan 0.000 0.269 195 P C -0.010 177.224 177.300 -0.110 0.000 1.215 195 P CA -0.081 62.948 63.100 -0.119 0.000 0.780 195 P CB 0.361 32.056 31.700 -0.008 0.000 0.898 196 W N 0.847 122.173 121.300 0.044 0.000 2.374 196 W HA -0.112 4.548 4.660 -0.001 0.000 0.288 196 W C 2.287 178.826 176.519 0.034 0.000 1.218 196 W CA 1.896 59.266 57.345 0.042 0.000 1.245 196 W CB -1.172 28.308 29.460 0.035 0.000 1.126 196 W HN 0.375 nan 8.180 nan 0.000 0.545 197 D N -0.114 120.423 120.400 0.229 0.000 2.350 197 D HA 0.438 5.078 4.640 -0.000 0.000 0.213 197 D C 1.051 177.405 176.300 0.090 0.000 1.031 197 D CA 0.714 54.802 54.000 0.145 0.000 0.861 197 D CB -0.232 40.640 40.800 0.119 0.000 0.926 197 D HN 0.231 nan 8.370 nan 0.000 0.520 198 G N -1.796 107.044 108.800 0.068 0.000 2.697 198 G HA2 0.499 4.459 3.960 -0.000 0.000 0.684 198 G HA3 0.499 4.459 3.960 -0.000 0.000 0.684 198 G C 0.305 175.214 174.900 0.015 0.000 1.274 198 G CA -0.170 44.952 45.100 0.037 0.000 0.806 198 G HN 1.449 nan 8.290 nan 0.000 0.644 199 S N -1.655 114.042 115.700 -0.004 0.000 2.676 199 S HA 0.476 4.946 4.470 -0.000 0.000 0.317 199 S C 1.118 175.709 174.600 -0.015 0.000 1.267 199 S CA 1.901 60.088 58.200 -0.021 0.000 1.024 199 S CB -0.151 63.037 63.200 -0.020 0.000 0.668 199 S HN 2.489 nan 8.310 nan 0.000 0.438 200 L N 2.434 123.642 121.223 -0.024 0.000 2.331 200 L HA 0.996 5.336 4.340 -0.000 0.000 0.268 200 L C -1.448 175.420 176.870 -0.003 0.000 1.015 200 L CA -1.373 53.460 54.840 -0.011 0.000 0.807 200 L CB -0.114 41.936 42.059 -0.016 0.000 1.293 200 L HN 0.856 nan 8.230 nan 0.000 0.451 201 P HA 0.409 nan 4.420 nan 0.000 0.276 201 P C -1.293 176.017 177.300 0.016 0.000 1.252 201 P CA -0.352 62.753 63.100 0.009 0.000 0.802 201 P CB 0.741 32.448 31.700 0.012 0.000 1.035 202 D N 0.064 120.473 120.400 0.015 0.000 2.388 202 D HA 0.134 4.774 4.640 -0.000 0.000 0.254 202 D C 0.408 176.727 176.300 0.032 0.000 1.111 202 D CA -0.136 53.878 54.000 0.024 0.000 0.993 202 D CB 0.020 40.828 40.800 0.013 0.000 1.118 202 D HN 0.362 nan 8.370 nan 0.000 0.502 203 N N 0.411 119.139 118.700 0.047 0.000 2.681 203 N HA -0.174 4.566 4.740 -0.000 0.000 0.259 203 N C -0.746 174.785 175.510 0.035 0.000 1.066 203 N CA 0.358 53.434 53.050 0.043 0.000 0.717 203 N CB -0.922 37.579 38.487 0.023 0.000 0.885 203 N HN 0.385 nan 8.380 nan 0.000 0.547 204 I N 0.556 121.160 120.570 0.057 0.000 2.440 204 I HA 0.341 4.511 4.170 -0.000 0.000 0.294 204 I C 1.143 177.242 176.117 -0.031 0.000 0.995 204 I CA -0.195 61.124 61.300 0.030 0.000 1.306 204 I CB 1.691 39.734 38.000 0.072 0.000 1.407 204 I HN 0.215 nan 8.210 nan 0.000 0.501 205 T N 1.371 115.895 114.554 -0.050 0.000 2.843 205 T HA 0.819 5.169 4.350 -0.000 0.000 0.302 205 T C -0.620 174.048 174.700 -0.054 0.000 1.232 205 T CA -0.869 61.193 62.100 -0.062 0.000 1.009 205 T CB 2.047 70.898 68.868 -0.029 0.000 1.254 205 T HN 0.938 nan 8.240 nan 0.000 0.504 206 G N 0.332 109.114 108.800 -0.029 0.000 2.759 206 G HA2 0.580 4.540 3.960 -0.000 0.000 0.297 206 G HA3 0.580 4.540 3.960 -0.000 0.000 0.297 206 G C -1.192 173.745 174.900 0.062 0.000 1.434 206 G CA -0.668 44.432 45.100 -0.000 0.000 0.980 206 G HN 0.833 nan 8.290 nan 0.000 0.531 207 T N 0.311 114.898 114.554 0.054 0.000 2.855 207 T HA 0.703 5.053 4.350 -0.000 0.000 0.281 207 T C -0.849 173.902 174.700 0.086 0.000 1.007 207 T CA -0.580 61.564 62.100 0.072 0.000 1.009 207 T CB 1.904 70.794 68.868 0.037 0.000 0.983 207 T HN 0.865 nan 8.240 nan 0.000 0.455 208 V N 3.369 123.349 119.914 0.110 0.000 2.760 208 V HA 0.547 4.667 4.120 -0.000 0.000 0.309 208 V C -1.791 174.347 176.094 0.073 0.000 1.077 208 V CA -0.967 61.380 62.300 0.079 0.000 0.910 208 V CB 1.900 33.733 31.823 0.017 0.000 1.008 208 V HN 0.899 nan 8.190 nan 0.000 0.424 209 Y N 6.784 127.074 120.300 -0.017 0.000 2.365 209 Y HA 0.672 5.222 4.550 -0.000 0.000 0.340 209 Y C 0.114 175.925 175.900 -0.148 0.000 1.016 209 Y CA 0.084 58.151 58.100 -0.056 0.000 1.196 209 Y CB 1.120 39.548 38.460 -0.053 0.000 1.167 209 Y HN 0.652 nan 8.280 nan 0.000 0.509 210 M N 5.633 124.954 119.600 -0.464 0.000 2.530 210 M HA 0.339 4.819 4.480 -0.000 0.000 0.307 210 M C -1.685 174.413 176.300 -0.337 0.000 1.161 210 M CA -0.766 54.282 55.300 -0.419 0.000 0.903 210 M CB 2.226 34.339 32.600 -0.812 0.000 1.711 210 M HN 0.506 nan 8.290 nan 0.000 0.451 211 Y N 0.759 121.235 120.300 0.292 0.000 2.328 211 Y HA 0.583 5.132 4.550 -0.000 0.000 0.337 211 Y C 0.591 176.759 175.900 0.446 0.000 1.008 211 Y CA -0.821 57.490 58.100 0.351 0.000 1.129 211 Y CB 1.250 39.900 38.460 0.317 0.000 1.185 211 Y HN 0.743 nan 8.280 nan 0.000 0.476 212 A N 2.223 125.279 122.820 0.394 0.000 2.565 212 A HA 0.378 4.697 4.320 -0.000 0.000 0.237 212 A C 1.440 179.153 177.584 0.215 0.000 1.053 212 A CA 0.948 53.143 52.037 0.264 0.000 0.755 212 A CB -0.879 18.227 19.000 0.176 0.000 0.980 212 A HN 1.539 nan 8.150 nan 0.000 0.506 213 G N 0.597 109.425 108.800 0.047 0.000 2.199 213 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.254 213 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.254 213 G C 0.043 174.743 174.900 -0.335 0.000 0.982 213 G CA 0.644 45.640 45.100 -0.173 0.000 0.632 213 G HN 0.842 nan 8.290 nan 0.000 0.529 214 Y N -0.371 119.925 120.300 -0.006 0.000 2.320 214 Y HA 0.629 5.179 4.550 -0.000 0.000 0.324 214 Y C 0.432 176.269 175.900 -0.105 0.000 1.190 214 Y CA -0.829 57.239 58.100 -0.054 0.000 1.215 214 Y CB 0.786 39.208 38.460 -0.063 0.000 1.221 214 Y HN 0.130 nan 8.280 nan 0.000 0.486 215 Y N 1.855 122.231 120.300 0.128 0.000 2.367 215 Y HA 0.267 4.817 4.550 -0.001 0.000 0.342 215 Y C -0.977 175.062 175.900 0.232 0.000 0.979 215 Y CA -0.694 57.548 58.100 0.237 0.000 1.161 215 Y CB 0.213 38.719 38.460 0.076 0.000 1.155 215 Y HN 0.457 nan 8.280 nan 0.000 0.503 216 Y N 5.040 125.627 120.300 0.477 0.000 2.353 216 Y HA 0.331 4.880 4.550 -0.000 0.000 0.340 216 Y C -2.121 173.895 175.900 0.193 0.000 0.972 216 Y CA -2.933 55.343 58.100 0.292 0.000 1.157 216 Y CB 0.853 39.442 38.460 0.214 0.000 1.157 216 Y HN 0.475 nan 8.280 nan 0.000 0.495 217 P HA -0.069 nan 4.420 nan 0.000 0.264 217 P C -1.011 176.101 177.300 -0.313 0.000 1.183 217 P CA 0.290 62.987 63.100 -0.671 0.000 0.763 217 P CB 0.538 31.401 31.700 -1.395 0.000 0.807 218 L N 3.712 124.854 121.223 -0.135 0.000 2.409 218 L HA 0.578 4.917 4.340 -0.000 0.000 0.272 218 L C -0.763 176.160 176.870 0.089 0.000 0.980 218 L CA -0.492 54.331 54.840 -0.029 0.000 0.826 218 L CB 1.696 43.790 42.059 0.057 0.000 1.268 218 L HN 0.142 nan 8.230 nan 0.000 0.407 219 K N 4.202 124.618 120.400 0.027 0.000 2.397 219 K HA 0.787 5.107 4.320 -0.000 0.000 0.253 219 K C -1.977 174.622 176.600 -0.003 0.000 0.932 219 K CA -0.653 55.675 56.287 0.068 0.000 0.795 219 K CB 1.990 34.579 32.500 0.149 0.000 1.159 219 K HN 0.481 nan 8.250 nan 0.000 0.424 220 V N 4.288 124.185 119.914 -0.028 0.000 2.487 220 V HA 0.424 4.544 4.120 -0.000 0.000 0.298 220 V C -0.738 175.298 176.094 -0.097 0.000 1.028 220 V CA -0.887 61.400 62.300 -0.021 0.000 0.860 220 V CB 1.745 33.567 31.823 -0.002 0.000 0.991 220 V HN 0.541 nan 8.190 nan 0.000 0.427 221 V N 5.260 125.098 119.914 -0.126 0.000 2.495 221 V HA 0.537 4.657 4.120 -0.000 0.000 0.298 221 V C -1.090 174.891 176.094 -0.189 0.000 1.031 221 V CA -0.729 61.406 62.300 -0.276 0.000 0.871 221 V CB 1.663 33.225 31.823 -0.434 0.000 0.988 221 V HN 0.804 nan 8.190 nan 0.000 0.432 222 Y N 3.129 123.247 120.300 -0.303 0.000 2.457 222 Y HA 0.739 5.288 4.550 -0.001 0.000 0.343 222 Y C -0.350 175.408 175.900 -0.237 0.000 0.994 222 Y CA -0.448 57.486 58.100 -0.275 0.000 1.031 222 Y CB 2.398 40.717 38.460 -0.236 0.000 1.246 222 Y HN 0.585 nan 8.280 nan 0.000 0.449 223 S N 4.545 119.482 115.700 -1.272 0.000 2.536 223 S HA 0.415 4.884 4.470 -0.000 0.000 0.287 223 S C -1.680 172.210 174.600 -1.183 0.000 1.101 223 S CA -0.876 56.715 58.200 -1.014 0.000 0.950 223 S CB 1.421 64.251 63.200 -0.616 0.000 1.056 223 S HN 0.669 nan 8.310 nan 0.000 0.481 224 N N 0.602 118.896 118.700 -0.677 0.000 2.314 224 N HA 0.670 5.410 4.740 -0.000 0.000 0.294 224 N C 0.056 175.509 175.510 -0.095 0.000 1.029 224 N CA -0.612 52.277 53.050 -0.269 0.000 0.845 224 N CB 1.722 40.203 38.487 -0.011 0.000 1.321 224 N HN 0.599 nan 8.380 nan 0.000 0.481 225 A N 2.124 125.010 122.820 0.111 0.000 2.108 225 A HA 0.405 4.724 4.320 -0.000 0.000 0.206 225 A C 0.072 177.733 177.584 0.129 0.000 1.212 225 A CA 0.300 52.464 52.037 0.212 0.000 0.843 225 A CB 0.351 19.515 19.000 0.273 0.000 0.902 225 A HN 0.440 nan 8.150 nan 0.000 0.477 226 V N -0.831 119.148 119.914 0.108 0.000 3.147 226 V HA 0.475 4.595 4.120 -0.000 0.000 0.299 226 V C 0.651 176.807 176.094 0.103 0.000 1.302 226 V CA 0.369 62.717 62.300 0.079 0.000 1.015 226 V CB 1.653 33.515 31.823 0.066 0.000 1.086 226 V HN 1.601 nan 8.190 nan 0.000 0.437 227 S N 4.345 120.082 115.700 0.062 0.000 4.046 227 S HA -0.284 4.186 4.470 -0.000 0.000 0.572 227 S C 0.490 175.132 174.600 0.070 0.000 2.022 227 S CA 1.428 59.601 58.200 -0.044 0.000 4.201 227 S CB -1.514 61.594 63.200 -0.154 0.000 0.438 227 S HN 1.377 nan 8.310 nan 0.000 0.618 228 W N 3.350 124.689 121.300 0.064 0.000 2.170 228 W HA 0.498 5.157 4.660 -0.001 0.000 0.342 228 W C 0.973 177.594 176.519 0.170 0.000 1.294 228 W CA 0.542 57.926 57.345 0.065 0.000 1.246 228 W CB -0.106 29.333 29.460 -0.034 0.000 1.156 228 W HN 0.990 nan 8.180 nan 0.000 0.572 229 G N 1.270 110.336 108.800 0.444 0.000 2.643 229 G HA2 0.604 4.564 3.960 -0.000 0.000 0.305 229 G HA3 0.604 4.564 3.960 -0.000 0.000 0.305 229 G C -1.453 173.571 174.900 0.207 0.000 1.387 229 G CA -0.398 44.923 45.100 0.368 0.000 0.982 229 G HN 0.208 nan 8.290 nan 0.000 0.501 230 T N 1.145 115.768 114.554 0.115 0.000 3.071 230 T HA 0.510 4.859 4.350 -0.000 0.000 0.311 230 T C -1.265 173.367 174.700 -0.114 0.000 1.042 230 T CA -0.399 61.694 62.100 -0.013 0.000 1.028 230 T CB 1.716 70.594 68.868 0.015 0.000 1.068 230 T HN 0.545 nan 8.240 nan 0.000 0.451 231 L N 4.824 125.916 121.223 -0.218 0.000 2.549 231 L HA 0.436 4.776 4.340 -0.000 0.000 0.260 231 L C -2.972 173.805 176.870 -0.155 0.000 1.109 231 L CA -1.356 53.309 54.840 -0.292 0.000 0.900 231 L CB 1.559 43.307 42.059 -0.517 0.000 1.119 231 L HN 0.285 nan 8.230 nan 0.000 0.471 232 P HA 0.421 nan 4.420 nan 0.000 0.291 232 P C -0.642 176.752 177.300 0.157 0.000 1.340 232 P CA 0.064 63.192 63.100 0.046 0.000 0.799 232 P CB 0.663 32.389 31.700 0.044 0.000 0.917 233 I N 2.640 123.333 120.570 0.204 0.000 2.359 233 I HA 0.448 4.617 4.170 -0.000 0.000 0.294 233 I C 0.648 176.999 176.117 0.389 0.000 0.987 233 I CA -0.117 61.380 61.300 0.329 0.000 1.225 233 I CB 1.386 39.537 38.000 0.251 0.000 1.366 233 I HN 0.338 nan 8.210 nan 0.000 0.466 234 S N 5.126 121.038 115.700 0.353 0.000 2.651 234 S HA 0.792 5.261 4.470 -0.000 0.000 0.279 234 S C -1.143 173.568 174.600 0.186 0.000 1.148 234 S CA -0.807 57.553 58.200 0.267 0.000 0.837 234 S CB 2.390 65.641 63.200 0.086 0.000 1.138 234 S HN 0.418 nan 8.310 nan 0.000 0.478 235 V N 0.459 120.331 119.914 -0.070 0.000 2.760 235 V HA 0.587 4.707 4.120 -0.000 0.000 0.309 235 V C -1.159 174.744 176.094 -0.318 0.000 1.077 235 V CA -0.528 61.565 62.300 -0.345 0.000 0.910 235 V CB 1.722 33.172 31.823 -0.622 0.000 1.008 235 V HN 1.085 nan 8.190 nan 0.000 0.424 236 E N 5.630 125.642 120.200 -0.314 0.000 2.174 236 E HA 0.494 4.844 4.350 -0.000 0.000 0.282 236 E C -0.908 175.471 176.600 -0.369 0.000 0.992 236 E CA -0.530 55.707 56.400 -0.272 0.000 0.803 236 E CB 1.174 30.751 29.700 -0.205 0.000 1.090 236 E HN 0.680 nan 8.360 nan 0.000 0.396 237 L N 5.290 126.291 121.223 -0.370 0.000 2.468 237 L HA 0.248 4.588 4.340 -0.000 0.000 0.254 237 L C -1.588 174.959 176.870 -0.539 0.000 1.171 237 L CA -1.938 52.566 54.840 -0.559 0.000 0.809 237 L CB 0.251 42.129 42.059 -0.301 0.000 1.155 237 L HN 0.494 nan 8.230 nan 0.000 0.473 238 P HA -0.178 nan 4.420 nan 0.000 0.217 238 P C 0.618 177.774 177.300 -0.240 0.000 1.148 238 P CA 1.193 64.039 63.100 -0.423 0.000 0.828 238 P CB -0.012 31.446 31.700 -0.405 0.000 0.783 239 D N -1.878 118.403 120.400 -0.198 0.000 2.363 239 D HA 0.037 4.677 4.640 -0.000 0.000 0.226 239 D C 1.435 177.667 176.300 -0.112 0.000 1.020 239 D CA 0.813 54.741 54.000 -0.121 0.000 0.892 239 D CB -1.000 39.750 40.800 -0.082 0.000 0.900 239 D HN 0.236 nan 8.370 nan 0.000 0.531 240 G N -0.112 108.601 108.800 -0.146 0.000 2.175 240 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.244 240 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.244 240 G C 0.517 175.350 174.900 -0.112 0.000 0.982 240 G CA 0.549 45.576 45.100 -0.122 0.000 0.641 240 G HN 0.818 nan 8.290 nan 0.000 0.527 241 T N -1.088 113.397 114.554 -0.114 0.000 2.882 241 T HA 0.617 4.967 4.350 -0.000 0.000 0.287 241 T C 0.087 174.706 174.700 -0.134 0.000 1.014 241 T CA 0.558 62.598 62.100 -0.100 0.000 1.049 241 T CB 2.069 70.893 68.868 -0.074 0.000 1.001 241 T HN 0.345 nan 8.240 nan 0.000 0.525 242 T N 1.553 116.034 114.554 -0.122 0.000 2.829 242 T HA 0.550 4.900 4.350 -0.000 0.000 0.280 242 T C -0.594 174.004 174.700 -0.170 0.000 0.999 242 T CA -0.629 61.382 62.100 -0.149 0.000 0.983 242 T CB 1.384 70.186 68.868 -0.109 0.000 0.968 242 T HN 0.604 nan 8.240 nan 0.000 0.446 243 V N 3.204 122.956 119.914 -0.271 0.000 2.384 243 V HA 0.536 4.656 4.120 -0.000 0.000 0.287 243 V C -0.124 175.763 176.094 -0.345 0.000 1.020 243 V CA -0.566 61.515 62.300 -0.365 0.000 0.850 243 V CB 1.618 33.041 31.823 -0.667 0.000 0.987 243 V HN 0.958 nan 8.190 nan 0.000 0.436 244 S N 3.044 118.639 115.700 -0.175 0.000 2.502 244 S HA 0.512 4.981 4.470 -0.000 0.000 0.304 244 S C 0.406 175.053 174.600 0.079 0.000 1.097 244 S CA -0.206 57.987 58.200 -0.011 0.000 1.045 244 S CB 1.570 64.779 63.200 0.014 0.000 1.019 244 S HN 1.064 nan 8.310 nan 0.000 0.481 245 D N 2.526 123.090 120.400 0.275 0.000 4.137 245 D HA -0.242 4.398 4.640 -0.000 0.000 0.214 245 D C -0.021 176.510 176.300 0.384 0.000 1.236 245 D CA 1.996 56.172 54.000 0.294 0.000 2.360 245 D CB -1.061 39.828 40.800 0.147 0.000 1.205 245 D HN 0.583 nan 8.370 nan 0.000 0.406 246 N N 0.467 119.313 118.700 0.243 0.000 2.439 246 N HA 0.212 4.952 4.740 -0.000 0.000 0.243 246 N C -0.434 175.219 175.510 0.238 0.000 1.088 246 N CA -0.054 53.132 53.050 0.227 0.000 0.940 246 N CB -0.556 38.003 38.487 0.120 0.000 1.180 246 N HN 0.255 nan 8.380 nan 0.000 0.505 247 F N 0.871 120.910 119.950 0.148 0.000 2.639 247 F HA 0.242 4.769 4.527 -0.001 0.000 0.300 247 F C 1.138 177.064 175.800 0.210 0.000 1.109 247 F CA -0.468 57.663 58.000 0.217 0.000 1.335 247 F CB -0.242 38.889 39.000 0.219 0.000 1.014 247 F HN 0.477 nan 8.300 nan 0.000 0.537 248 E N 0.185 120.530 120.200 0.243 0.000 2.465 248 E HA 0.277 4.626 4.350 -0.000 0.000 0.260 248 E C 1.343 177.964 176.600 0.035 0.000 0.980 248 E CA 1.048 57.504 56.400 0.093 0.000 0.927 248 E CB 0.244 29.983 29.700 0.066 0.000 0.934 248 E HN 0.556 nan 8.360 nan 0.000 0.459 249 G N 3.592 112.327 108.800 -0.108 0.000 2.213 249 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.236 249 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.236 249 G C 0.391 175.088 174.900 -0.337 0.000 0.991 249 G CA 0.424 45.410 45.100 -0.191 0.000 0.629 249 G HN 0.637 nan 8.290 nan 0.000 0.517 250 Y N -0.179 120.064 120.300 -0.096 0.000 2.467 250 Y HA 0.486 5.036 4.550 -0.001 0.000 0.259 250 Y C 1.278 177.082 175.900 -0.160 0.000 1.084 250 Y CA 0.444 58.433 58.100 -0.184 0.000 1.275 250 Y CB 0.995 39.327 38.460 -0.215 0.000 1.208 250 Y HN 0.625 nan 8.280 nan 0.000 0.511 251 V N -2.409 117.440 119.914 -0.108 0.000 2.604 251 V HA 0.671 4.791 4.120 -0.000 0.000 0.305 251 V C -1.456 174.355 176.094 -0.472 0.000 1.043 251 V CA -1.213 61.074 62.300 -0.022 0.000 0.888 251 V CB 1.338 33.258 31.823 0.161 0.000 0.995 251 V HN 0.060 nan 8.190 nan 0.000 0.429 252 Y N 1.163 121.615 120.300 0.254 0.000 2.615 252 Y HA 0.793 5.343 4.550 -0.000 0.000 0.341 252 Y C 0.316 176.318 175.900 0.170 0.000 1.089 252 Y CA -0.701 57.475 58.100 0.128 0.000 1.049 252 Y CB 2.661 41.158 38.460 0.062 0.000 1.296 252 Y HN 0.756 nan 8.280 nan 0.000 0.470 253 S N 1.016 116.786 115.700 0.117 0.000 2.568 253 S HA 0.778 5.248 4.470 -0.000 0.000 0.293 253 S C -1.697 172.803 174.600 -0.166 0.000 1.089 253 S CA -0.757 57.525 58.200 0.137 0.000 0.945 253 S CB 1.049 64.287 63.200 0.064 0.000 1.077 253 S HN 0.402 nan 8.310 nan 0.000 0.485 254 F N 0.962 121.015 119.950 0.171 0.000 2.569 254 F HA 0.345 4.872 4.527 -0.000 0.000 0.312 254 F C -0.033 175.803 175.800 0.060 0.000 1.109 254 F CA -1.010 57.013 58.000 0.037 0.000 0.919 254 F CB 1.328 40.265 39.000 -0.105 0.000 1.211 254 F HN 0.359 nan 8.300 nan 0.000 0.446 255 D N 1.971 122.484 120.400 0.188 0.000 2.423 255 D HA 0.031 4.670 4.640 -0.000 0.000 0.238 255 D C -0.341 176.029 176.300 0.117 0.000 1.142 255 D CA 0.205 54.272 54.000 0.112 0.000 0.884 255 D CB 0.563 41.405 40.800 0.070 0.000 1.199 255 D HN 0.368 nan 8.370 nan 0.000 0.438 256 D N 0.782 121.227 120.400 0.076 0.000 2.506 256 D HA 0.048 4.688 4.640 -0.000 0.000 0.234 256 D C -0.076 176.252 176.300 0.048 0.000 1.143 256 D CA 0.733 54.770 54.000 0.063 0.000 0.871 256 D CB 0.404 41.226 40.800 0.036 0.000 1.190 256 D HN 0.191 nan 8.370 nan 0.000 0.459 257 D N 2.150 122.572 120.400 0.037 0.000 2.381 257 D HA 0.105 4.745 4.640 -0.000 0.000 0.245 257 D C 0.649 176.956 176.300 0.011 0.000 1.297 257 D CA -0.407 53.601 54.000 0.014 0.000 0.931 257 D CB 0.130 40.927 40.800 -0.006 0.000 1.334 257 D HN 0.185 nan 8.370 nan 0.000 0.535 258 L N 0.781 122.014 121.223 0.016 0.000 2.551 258 L HA 0.025 4.365 4.340 -0.000 0.000 0.228 258 L C 1.472 178.346 176.870 0.007 0.000 1.153 258 L CA 0.522 55.372 54.840 0.016 0.000 0.851 258 L CB -0.071 41.998 42.059 0.016 0.000 0.959 258 L HN 0.157 nan 8.230 nan 0.000 0.451 259 S N -1.392 114.309 115.700 0.002 0.000 2.556 259 S HA -0.010 4.460 4.470 -0.000 0.000 0.216 259 S C 0.881 175.476 174.600 -0.009 0.000 0.970 259 S CA -0.101 58.097 58.200 -0.002 0.000 0.912 259 S CB 0.015 63.214 63.200 -0.001 0.000 0.790 259 S HN 0.360 nan 8.310 nan 0.000 0.504 260 Q N 1.813 121.604 119.800 -0.015 0.000 2.402 260 Q HA 0.235 4.575 4.340 -0.000 0.000 0.238 260 Q C 0.321 176.308 176.000 -0.023 0.000 1.126 260 Q CA -0.218 55.569 55.803 -0.027 0.000 0.904 260 Q CB 0.174 28.882 28.738 -0.051 0.000 1.357 260 Q HN 0.196 nan 8.270 nan 0.000 0.491 261 S N 2.974 118.664 115.700 -0.015 0.000 2.383 261 S HA -0.153 4.317 4.470 -0.000 0.000 0.229 261 S C 1.179 175.773 174.600 -0.011 0.000 1.030 261 S CA 1.559 59.754 58.200 -0.010 0.000 1.002 261 S CB -0.076 63.121 63.200 -0.005 0.000 0.829 261 S HN 0.818 nan 8.310 nan 0.000 0.467 262 N N 0.523 119.214 118.700 -0.014 0.000 2.313 262 N HA 0.077 4.817 4.740 -0.000 0.000 0.207 262 N C 1.060 176.551 175.510 -0.031 0.000 1.141 262 N CA -0.052 52.993 53.050 -0.010 0.000 0.830 262 N CB -1.131 37.359 38.487 0.006 0.000 1.008 262 N HN 0.336 nan 8.380 nan 0.000 0.481 263 c N 0.078 118.652 118.600 -0.044 0.000 2.435 263 c HA 0.099 4.669 4.570 -0.000 0.000 0.279 263 c C 0.603 174.656 174.090 -0.061 0.000 1.321 263 c CA 0.686 56.973 56.329 -0.070 0.000 1.752 263 c CB -1.348 41.121 42.510 -0.069 0.000 1.959 263 c HN 0.435 nan 8.230 nan 0.000 0.500 264 T N 3.182 117.710 114.554 -0.043 0.000 2.817 264 T HA 0.425 4.775 4.350 -0.000 0.000 0.293 264 T C -0.290 174.362 174.700 -0.080 0.000 0.964 264 T CA 0.159 62.230 62.100 -0.048 0.000 1.085 264 T CB 0.784 69.635 68.868 -0.029 0.000 0.921 264 T HN 0.105 nan 8.240 nan 0.000 0.502 265 I N 6.767 127.264 120.570 -0.122 0.000 2.388 265 I HA 0.244 4.414 4.170 -0.000 0.000 0.281 265 I C -1.482 174.544 176.117 -0.152 0.000 1.046 265 I CA -3.119 58.068 61.300 -0.188 0.000 1.187 265 I CB 1.023 38.834 38.000 -0.315 0.000 1.351 265 I HN 0.369 nan 8.210 nan 0.000 0.472 266 P HA -0.092 nan 4.420 nan 0.000 0.218 266 P C 0.278 177.533 177.300 -0.075 0.000 1.149 266 P CA 1.253 64.313 63.100 -0.067 0.000 0.817 266 P CB 0.744 32.422 31.700 -0.038 0.000 0.785 267 D N -1.353 118.989 120.400 -0.097 0.000 2.330 267 D HA 0.208 4.848 4.640 -0.000 0.000 0.249 267 D C -2.245 173.929 176.300 -0.210 0.000 1.306 267 D CA -2.236 51.697 54.000 -0.112 0.000 0.956 267 D CB 0.986 41.745 40.800 -0.068 0.000 1.261 267 D HN -0.176 nan 8.370 nan 0.000 0.544 268 P HA -0.143 nan 4.420 nan 0.000 0.221 268 P C 1.495 178.361 177.300 -0.723 0.000 1.145 268 P CA 0.999 63.684 63.100 -0.692 0.000 0.795 268 P CB 0.230 31.400 31.700 -0.884 0.000 0.775 269 S N -0.240 115.022 115.700 -0.730 0.000 2.419 269 S HA -0.156 4.313 4.470 -0.000 0.000 0.235 269 S C 1.629 176.044 174.600 -0.309 0.000 1.019 269 S CA 1.506 59.297 58.200 -0.682 0.000 0.982 269 S CB -1.271 61.779 63.200 -0.249 0.000 0.789 269 S HN 0.365 nan 8.310 nan 0.000 0.490 270 I N -3.304 117.152 120.570 -0.191 0.000 4.439 270 I HA 0.399 4.569 4.170 -0.000 0.000 0.331 270 I C 0.934 177.028 176.117 -0.038 0.000 1.345 270 I CA -0.726 60.521 61.300 -0.087 0.000 1.193 270 I CB -0.336 37.630 38.000 -0.055 0.000 1.221 270 I HN 0.195 nan 8.210 nan 0.000 0.429 271 H N 0.000 118.997 119.070 -0.121 0.000 2.539 271 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 271 H CA 0.000 56.027 56.048 -0.035 0.000 1.023 271 H CB 0.000 29.744 29.762 -0.031 0.000 1.292 271 H HN 0.000 nan 8.280 nan 0.000 0.496