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 2x9k_1_A DATA FIRST_RESID 3 DATA SEQUENCE RNDWHFNIGA MYEIENVEGY GEDMDGLAEP SVYFNAANGP WRIALAYYQE DATA SEQUENCE GPVDYSAGKR GTWFDRPELE VHYQFLENDD FSFGLTGGFR NYGYHYVDEP DATA SEQUENCE GKDTANMQRW KIAPDWDVKL TDDLRFNGWL SMYKFANDLN TTGYADTRVE DATA SEQUENCE TETGLQYTFN ETVALRVNYY LERGFNMDDS RNNGEFSTQE IRAYLPLTLG DATA SEQUENCE NHSVTPYTRI GLDRWSNWDW QDDIEREGAD FNRVGLFYGY DFQNGLSVSL DATA SEQUENCE EYAFEWQDAD EGDSDKFHYA GVGVNYSF 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.260 176.300 -0.067 0.000 0.893 3 R CA 0.000 56.076 56.100 -0.040 0.000 0.921 3 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 4 N N 0.192 118.813 118.700 -0.132 0.000 2.909 4 N HA 0.520 5.251 4.740 -0.014 0.000 0.326 4 N C -0.833 174.532 175.510 -0.241 0.000 1.368 4 N CA -0.653 52.307 53.050 -0.151 0.000 0.797 4 N CB 0.403 38.809 38.487 -0.135 0.000 1.150 4 N HN 0.647 nan 8.380 nan 0.000 0.550 5 D N -1.163 119.070 120.400 -0.278 0.000 2.225 5 D HA 0.236 4.867 4.640 -0.014 0.000 0.249 5 D C -0.599 175.323 176.300 -0.629 0.000 1.052 5 D CA -0.176 53.610 54.000 -0.356 0.000 0.909 5 D CB 0.637 41.240 40.800 -0.328 0.000 1.186 5 D HN 0.321 nan 8.370 nan 0.000 0.431 6 W N 1.712 122.740 121.300 -0.453 0.000 2.322 6 W HA 0.180 4.831 4.660 -0.015 0.000 0.307 6 W C 0.746 176.663 176.519 -1.004 0.000 1.220 6 W CA -0.321 56.631 57.345 -0.655 0.000 1.210 6 W CB 0.627 29.814 29.460 -0.455 0.000 1.223 6 W HN 0.114 nan 8.180 nan 0.000 0.511 7 H N 3.426 122.163 119.070 -0.555 0.000 2.469 7 H HA 0.445 4.992 4.556 -0.014 0.000 0.342 7 H C -1.046 173.737 175.328 -0.909 0.000 1.115 7 H CA -1.006 54.703 56.048 -0.565 0.000 1.204 7 H CB 1.293 30.867 29.762 -0.313 0.000 1.492 7 H HN 0.240 nan 8.280 nan 0.000 0.499 8 F N 1.126 120.912 119.950 -0.274 0.000 2.551 8 F HA 0.316 4.834 4.527 -0.014 0.000 0.316 8 F C 0.025 175.597 175.800 -0.381 0.000 1.089 8 F CA -0.824 56.865 58.000 -0.519 0.000 0.915 8 F CB 1.700 40.040 39.000 -1.099 0.000 1.186 8 F HN 0.394 nan 8.300 nan 0.000 0.456 9 N N 2.648 121.343 118.700 -0.007 0.000 2.258 9 N HA 0.765 5.497 4.740 -0.014 0.000 0.299 9 N C -1.492 174.206 175.510 0.315 0.000 1.047 9 N CA -0.784 52.381 53.050 0.192 0.000 0.814 9 N CB 2.477 41.083 38.487 0.198 0.000 1.413 9 N HN 0.564 nan 8.380 nan 0.000 0.478 10 I N -1.958 118.857 120.570 0.408 0.000 2.828 10 I HA 1.011 5.172 4.170 -0.014 0.000 0.302 10 I C 0.004 176.060 176.117 -0.102 0.000 1.101 10 I CA -0.865 60.552 61.300 0.195 0.000 1.031 10 I CB 2.282 40.485 38.000 0.338 0.000 1.231 10 I HN 0.544 nan 8.210 nan 0.000 0.427 11 G N 2.328 110.723 108.800 -0.676 0.000 2.550 11 G HA2 0.807 4.758 3.960 -0.014 0.000 0.293 11 G HA3 0.807 4.758 3.960 -0.014 0.000 0.293 11 G C -2.180 172.405 174.900 -0.525 0.000 1.402 11 G CA -0.323 44.432 45.100 -0.574 0.000 0.784 11 G HN 1.156 nan 8.290 nan 0.000 0.482 12 A N -0.470 122.299 122.820 -0.085 0.000 2.572 12 A HA 0.903 5.214 4.320 -0.014 0.000 0.295 12 A C -0.824 176.881 177.584 0.202 0.000 1.072 12 A CA -0.553 51.524 52.037 0.067 0.000 0.691 12 A CB 1.586 20.613 19.000 0.044 0.000 1.291 12 A HN 0.842 nan 8.150 nan 0.000 0.404 13 M N 0.891 120.635 119.600 0.240 0.000 2.484 13 M HA 0.415 4.886 4.480 -0.014 0.000 0.289 13 M C -1.742 174.725 176.300 0.278 0.000 1.206 13 M CA -0.281 55.176 55.300 0.262 0.000 0.892 13 M CB 2.629 35.395 32.600 0.276 0.000 1.712 13 M HN 0.769 nan 8.290 nan 0.000 0.462 14 Y N 1.286 121.649 120.300 0.106 0.000 2.329 14 Y HA 0.472 5.014 4.550 -0.013 0.000 0.328 14 Y C -1.165 174.791 175.900 0.094 0.000 0.992 14 Y CA -0.358 57.783 58.100 0.069 0.000 1.151 14 Y CB 1.382 39.870 38.460 0.047 0.000 1.150 14 Y HN 0.648 nan 8.280 nan 0.000 0.450 15 E N 5.833 125.838 120.200 -0.325 0.000 2.277 15 E HA 0.542 4.883 4.350 -0.014 0.000 0.266 15 E C -1.368 175.025 176.600 -0.345 0.000 0.901 15 E CA -1.067 55.232 56.400 -0.168 0.000 0.782 15 E CB 2.587 32.304 29.700 0.029 0.000 1.228 15 E HN 0.374 nan 8.360 nan 0.000 0.424 16 I N 1.800 122.292 120.570 -0.129 0.000 2.545 16 I HA 0.283 4.445 4.170 -0.014 0.000 0.292 16 I C -0.519 175.598 176.117 -0.000 0.000 1.040 16 I CA -0.731 60.510 61.300 -0.098 0.000 1.068 16 I CB 1.837 39.821 38.000 -0.026 0.000 1.251 16 I HN 0.576 nan 8.210 nan 0.000 0.424 17 E N 4.932 125.117 120.200 -0.026 0.000 2.199 17 E HA 0.464 4.805 4.350 -0.014 0.000 0.265 17 E C -1.028 175.535 176.600 -0.063 0.000 0.882 17 E CA -0.825 55.517 56.400 -0.097 0.000 0.759 17 E CB 2.216 31.888 29.700 -0.048 0.000 1.148 17 E HN 0.363 nan 8.360 nan 0.000 0.412 18 N N 1.158 119.815 118.700 -0.071 0.000 2.269 18 N HA 0.350 5.081 4.740 -0.014 0.000 0.304 18 N C -1.051 174.455 175.510 -0.007 0.000 1.072 18 N CA -0.593 52.457 53.050 0.001 0.000 0.802 18 N CB 2.239 40.743 38.487 0.029 0.000 1.348 18 N HN 0.113 nan 8.380 nan 0.000 0.484 19 V N 0.826 120.713 119.914 -0.045 0.000 2.465 19 V HA 0.259 4.370 4.120 -0.014 0.000 0.279 19 V C 0.519 176.541 176.094 -0.121 0.000 1.045 19 V CA -0.629 61.520 62.300 -0.252 0.000 0.938 19 V CB 1.278 32.966 31.823 -0.226 0.000 0.986 19 V HN 0.608 nan 8.190 nan 0.000 0.467 20 E N 3.186 123.308 120.200 -0.130 0.000 2.156 20 E HA 0.661 5.002 4.350 -0.014 0.000 0.279 20 E C -0.183 176.395 176.600 -0.037 0.000 0.965 20 E CA -0.346 56.064 56.400 0.016 0.000 0.789 20 E CB 1.554 31.380 29.700 0.210 0.000 1.098 20 E HN 0.883 nan 8.360 nan 0.000 0.397 21 G N 2.392 111.212 108.800 0.034 0.000 2.704 21 G HA2 0.288 4.239 3.960 -0.014 0.000 0.293 21 G HA3 0.288 4.239 3.960 -0.014 0.000 0.293 21 G C -1.283 173.734 174.900 0.194 0.000 1.421 21 G CA -0.763 44.367 45.100 0.049 0.000 0.870 21 G HN 0.640 nan 8.290 nan 0.000 0.492 22 Y N -0.556 119.751 120.300 0.011 0.000 3.086 22 Y HA -0.203 4.339 4.550 -0.014 0.000 0.214 22 Y C 1.914 177.819 175.900 0.010 0.000 1.174 22 Y CA 1.611 59.719 58.100 0.012 0.000 1.167 22 Y CB -1.361 37.105 38.460 0.010 0.000 1.285 22 Y HN 2.209 nan 8.280 nan 0.000 0.562 23 G N -0.650 108.215 108.800 0.107 0.000 2.143 23 G HA2 -0.190 3.761 3.960 -0.014 0.000 0.248 23 G HA3 -0.190 3.761 3.960 -0.014 0.000 0.248 23 G C -0.005 174.929 174.900 0.057 0.000 0.991 23 G CA 0.513 45.655 45.100 0.070 0.000 0.689 23 G HN 1.040 nan 8.290 nan 0.000 0.522 24 E N -0.907 119.333 120.200 0.067 0.000 2.429 24 E HA 0.435 4.777 4.350 -0.014 0.000 0.280 24 E C -1.775 174.845 176.600 0.033 0.000 1.068 24 E CA -1.137 55.285 56.400 0.036 0.000 0.837 24 E CB 0.342 30.058 29.700 0.026 0.000 1.357 24 E HN -0.073 nan 8.360 nan 0.000 0.455 25 D N 1.014 121.415 120.400 0.002 0.000 2.425 25 D HA 0.120 4.751 4.640 -0.014 0.000 0.247 25 D C 0.090 176.399 176.300 0.014 0.000 1.147 25 D CA 0.279 54.279 54.000 -0.001 0.000 0.879 25 D CB 1.336 42.120 40.800 -0.028 0.000 1.179 25 D HN 0.512 nan 8.370 nan 0.000 0.456 26 M N 1.415 121.026 119.600 0.018 0.000 2.393 26 M HA 0.034 4.505 4.480 -0.014 0.000 0.270 26 M C -1.185 175.132 176.300 0.027 0.000 1.127 26 M CA 0.180 55.496 55.300 0.028 0.000 1.104 26 M CB 0.695 33.320 32.600 0.041 0.000 1.523 26 M HN 0.495 nan 8.290 nan 0.000 0.546 27 D N -1.696 118.719 120.400 0.026 0.000 2.951 27 D HA 0.495 5.126 4.640 -0.014 0.000 0.262 27 D C -0.766 175.555 176.300 0.035 0.000 1.110 27 D CA -0.422 53.599 54.000 0.036 0.000 0.724 27 D CB 0.155 40.985 40.800 0.050 0.000 1.516 27 D HN 0.159 nan 8.370 nan 0.000 0.447 28 G N -0.025 108.797 108.800 0.037 0.000 2.690 28 G HA2 0.623 4.575 3.960 -0.014 0.000 0.291 28 G HA3 0.623 4.575 3.960 -0.014 0.000 0.291 28 G C -1.434 173.482 174.900 0.025 0.000 1.403 28 G CA -1.081 44.035 45.100 0.027 0.000 0.864 28 G HN 0.537 nan 8.290 nan 0.000 0.480 29 L N 0.384 121.611 121.223 0.007 0.000 2.331 29 L HA 0.769 5.100 4.340 -0.014 0.000 0.275 29 L C 0.473 177.293 176.870 -0.084 0.000 1.022 29 L CA -0.978 53.849 54.840 -0.021 0.000 0.812 29 L CB 2.027 44.086 42.059 -0.001 0.000 1.257 29 L HN 0.671 nan 8.230 nan 0.000 0.435 30 A N 2.078 124.817 122.820 -0.135 0.000 2.330 30 A HA 0.693 5.005 4.320 -0.014 0.000 0.327 30 A C -0.643 176.734 177.584 -0.345 0.000 1.155 30 A CA -0.421 51.469 52.037 -0.245 0.000 0.803 30 A CB 0.868 19.821 19.000 -0.079 0.000 1.208 30 A HN 0.801 nan 8.150 nan 0.000 0.477 31 E N 2.892 122.793 120.200 -0.498 0.000 3.117 31 E HA 0.241 4.582 4.350 -0.014 0.000 0.262 31 E C -2.816 173.534 176.600 -0.417 0.000 1.202 31 E CA -1.598 54.495 56.400 -0.511 0.000 0.853 31 E CB 1.810 31.310 29.700 -0.334 0.000 1.426 31 E HN 0.518 nan 8.360 nan 0.000 0.387 32 P HA 0.065 nan 4.420 nan 0.000 0.275 32 P C -0.460 176.790 177.300 -0.083 0.000 1.227 32 P CA -0.079 63.028 63.100 0.011 0.000 0.781 32 P CB 1.426 33.179 31.700 0.088 0.000 0.906 33 S N 0.942 116.701 115.700 0.098 0.000 2.625 33 S HA 0.773 5.234 4.470 -0.014 0.000 0.271 33 S C -0.575 174.160 174.600 0.226 0.000 1.161 33 S CA -0.737 57.566 58.200 0.171 0.000 0.820 33 S CB 1.341 64.718 63.200 0.294 0.000 1.137 33 S HN 0.477 nan 8.310 nan 0.000 0.470 34 V N -1.307 118.764 119.914 0.262 0.000 3.114 34 V HA 0.986 5.097 4.120 -0.014 0.000 0.308 34 V C -1.353 174.910 176.094 0.281 0.000 1.168 34 V CA -1.094 61.318 62.300 0.186 0.000 1.015 34 V CB 0.763 32.658 31.823 0.120 0.000 1.050 34 V HN 1.656 nan 8.190 nan 0.000 0.433 35 Y N 1.002 121.423 120.300 0.202 0.000 2.638 35 Y HA 0.876 5.418 4.550 -0.013 0.000 0.335 35 Y C -1.688 174.390 175.900 0.295 0.000 1.155 35 Y CA -1.744 56.486 58.100 0.217 0.000 1.046 35 Y CB 1.865 40.417 38.460 0.155 0.000 1.303 35 Y HN 0.927 nan 8.280 nan 0.000 0.460 36 F N 3.119 123.255 119.950 0.310 0.000 2.574 36 F HA 0.697 5.216 4.527 -0.014 0.000 0.313 36 F C -2.004 173.982 175.800 0.310 0.000 1.130 36 F CA -0.568 57.588 58.000 0.260 0.000 0.936 36 F CB 1.709 40.808 39.000 0.166 0.000 1.219 36 F HN 0.857 nan 8.300 nan 0.000 0.445 37 N N 4.061 122.443 118.700 -0.530 0.000 2.277 37 N HA 0.808 5.540 4.740 -0.014 0.000 0.286 37 N C -2.070 173.093 175.510 -0.579 0.000 1.140 37 N CA -0.731 52.037 53.050 -0.470 0.000 0.799 37 N CB 2.219 40.640 38.487 -0.110 0.000 1.596 37 N HN 0.787 nan 8.380 nan 0.000 0.473 38 A N 0.163 122.810 122.820 -0.288 0.000 2.398 38 A HA 0.927 5.239 4.320 -0.014 0.000 0.301 38 A C -1.241 176.356 177.584 0.022 0.000 1.041 38 A CA -0.485 51.501 52.037 -0.084 0.000 0.711 38 A CB 1.120 20.288 19.000 0.280 0.000 1.240 38 A HN 1.121 nan 8.150 nan 0.000 0.420 39 A N 1.710 124.482 122.820 -0.081 0.000 2.435 39 A HA 0.760 5.071 4.320 -0.014 0.000 0.304 39 A C -0.063 177.374 177.584 -0.245 0.000 1.064 39 A CA -0.251 51.745 52.037 -0.069 0.000 0.727 39 A CB 1.498 20.459 19.000 -0.064 0.000 1.284 39 A HN 0.994 nan 8.150 nan 0.000 0.415 40 N N 0.715 119.228 118.700 -0.311 0.000 3.251 40 N HA 0.371 5.102 4.740 -0.014 0.000 0.227 40 N C 1.207 176.536 175.510 -0.302 0.000 1.084 40 N CA 1.021 53.721 53.050 -0.583 0.000 1.167 40 N CB 0.306 38.153 38.487 -1.066 0.000 1.548 40 N HN 0.694 nan 8.380 nan 0.000 0.592 41 G N -0.237 108.450 108.800 -0.188 0.000 2.727 41 G HA2 0.246 4.197 3.960 -0.014 0.000 0.212 41 G HA3 0.246 4.197 3.960 -0.014 0.000 0.212 41 G C -1.521 173.251 174.900 -0.214 0.000 2.076 41 G CA 0.115 45.123 45.100 -0.153 0.000 0.744 41 G HN 0.353 nan 8.290 nan 0.000 0.775 42 P HA 0.124 nan 4.420 nan 0.000 0.241 42 P C -0.551 176.317 177.300 -0.720 0.000 1.191 42 P CA 0.113 62.768 63.100 -0.742 0.000 0.771 42 P CB 0.153 31.044 31.700 -1.349 0.000 0.929 43 W N 0.960 122.149 121.300 -0.185 0.000 2.438 43 W HA 0.511 5.163 4.660 -0.014 0.000 0.324 43 W C 0.800 177.295 176.519 -0.042 0.000 1.119 43 W CA -0.610 56.703 57.345 -0.053 0.000 1.221 43 W CB 1.197 30.648 29.460 -0.014 0.000 1.253 43 W HN -0.310 nan 8.180 nan 0.000 0.555 44 R N 3.987 124.672 120.500 0.310 0.000 2.564 44 R HA 0.633 4.964 4.340 -0.014 0.000 0.284 44 R C -1.830 174.609 176.300 0.232 0.000 1.031 44 R CA -0.786 55.431 56.100 0.196 0.000 0.904 44 R CB 1.728 32.081 30.300 0.090 0.000 1.199 44 R HN 0.777 nan 8.270 nan 0.000 0.443 45 I N 2.901 123.580 120.570 0.182 0.000 2.545 45 I HA 0.683 4.844 4.170 -0.014 0.000 0.292 45 I C -1.466 174.723 176.117 0.119 0.000 1.040 45 I CA -0.578 60.830 61.300 0.180 0.000 1.068 45 I CB 1.981 40.110 38.000 0.214 0.000 1.251 45 I HN 0.824 nan 8.210 nan 0.000 0.424 46 A N 7.752 130.649 122.820 0.129 0.000 2.359 46 A HA 0.783 5.094 4.320 -0.014 0.000 0.303 46 A C -1.787 175.909 177.584 0.186 0.000 1.066 46 A CA -0.439 51.669 52.037 0.119 0.000 0.730 46 A CB 1.253 20.285 19.000 0.053 0.000 1.211 46 A HN 0.517 nan 8.150 nan 0.000 0.439 47 L N 1.344 122.730 121.223 0.273 0.000 2.346 47 L HA 0.925 5.256 4.340 -0.014 0.000 0.274 47 L C 0.362 177.411 176.870 0.297 0.000 1.007 47 L CA -0.135 54.870 54.840 0.275 0.000 0.818 47 L CB 1.694 43.939 42.059 0.310 0.000 1.284 47 L HN 1.000 nan 8.230 nan 0.000 0.424 48 A N 2.031 125.004 122.820 0.255 0.000 2.594 48 A HA 0.729 5.040 4.320 -0.014 0.000 0.295 48 A C -2.179 175.586 177.584 0.302 0.000 1.071 48 A CA -0.494 51.714 52.037 0.286 0.000 0.685 48 A CB 1.274 20.407 19.000 0.221 0.000 1.285 48 A HN 0.584 nan 8.150 nan 0.000 0.405 49 Y N 0.719 121.117 120.300 0.164 0.000 2.406 49 Y HA 0.643 5.185 4.550 -0.013 0.000 0.340 49 Y C -1.498 174.506 175.900 0.173 0.000 0.975 49 Y CA -0.647 57.532 58.100 0.132 0.000 1.056 49 Y CB 1.788 40.302 38.460 0.091 0.000 1.210 49 Y HN 0.857 nan 8.280 nan 0.000 0.448 50 Y N 5.381 125.368 120.300 -0.520 0.000 2.512 50 Y HA 0.545 5.087 4.550 -0.013 0.000 0.348 50 Y C -1.480 174.054 175.900 -0.610 0.000 0.990 50 Y CA -0.635 57.231 58.100 -0.390 0.000 1.033 50 Y CB 1.881 40.204 38.460 -0.229 0.000 1.259 50 Y HN 0.706 nan 8.280 nan 0.000 0.461 51 Q N 3.995 123.187 119.800 -1.014 0.000 2.372 51 Q HA 0.390 4.722 4.340 -0.014 0.000 0.273 51 Q C -1.950 173.357 176.000 -1.154 0.000 1.078 51 Q CA -0.861 54.422 55.803 -0.867 0.000 0.806 51 Q CB 2.210 30.662 28.738 -0.477 0.000 1.332 51 Q HN 0.827 nan 8.270 nan 0.000 0.435 52 E N 1.743 121.345 120.200 -0.997 0.000 2.265 52 E HA 0.680 5.021 4.350 -0.014 0.000 0.262 52 E C -1.453 174.893 176.600 -0.423 0.000 0.889 52 E CA -0.574 55.373 56.400 -0.756 0.000 0.789 52 E CB 1.508 30.728 29.700 -0.801 0.000 1.221 52 E HN 0.783 nan 8.360 nan 0.000 0.414 53 G N 3.402 112.051 108.800 -0.251 0.000 2.649 53 G HA2 0.445 4.396 3.960 -0.014 0.000 0.290 53 G HA3 0.445 4.396 3.960 -0.014 0.000 0.290 53 G C -3.014 171.843 174.900 -0.070 0.000 1.426 53 G CA -1.279 43.748 45.100 -0.120 0.000 0.794 53 G HN 0.312 nan 8.290 nan 0.000 0.483 54 P HA 0.086 nan 4.420 nan 0.000 0.262 54 P C 1.180 178.520 177.300 0.066 0.000 1.182 54 P CA -0.227 62.926 63.100 0.088 0.000 0.761 54 P CB 1.383 33.204 31.700 0.201 0.000 0.795 55 V N 3.057 123.001 119.914 0.050 0.000 2.392 55 V HA -0.175 3.937 4.120 -0.014 0.000 0.249 55 V C 0.795 176.930 176.094 0.067 0.000 1.059 55 V CA 2.054 64.382 62.300 0.047 0.000 1.051 55 V CB -0.443 31.406 31.823 0.043 0.000 0.658 55 V HN 0.510 nan 8.190 nan 0.000 0.455 56 D N -1.617 118.826 120.400 0.071 0.000 3.163 56 D HA 0.093 4.724 4.640 -0.014 0.000 0.284 56 D C 0.557 176.896 176.300 0.064 0.000 1.368 56 D CA -0.159 53.873 54.000 0.054 0.000 0.895 56 D CB 0.537 41.354 40.800 0.028 0.000 1.061 56 D HN 0.626 nan 8.370 nan 0.000 0.496 57 Y N 0.762 121.033 120.300 -0.048 0.000 2.365 57 Y HA -0.096 4.446 4.550 -0.014 0.000 0.293 57 Y C 1.875 177.725 175.900 -0.084 0.000 1.119 57 Y CA 1.191 59.252 58.100 -0.064 0.000 1.203 57 Y CB 0.483 38.875 38.460 -0.114 0.000 1.026 57 Y HN -0.090 nan 8.280 nan 0.000 0.549 58 S N -0.215 115.500 115.700 0.025 0.000 2.503 58 S HA 0.303 4.765 4.470 -0.014 0.000 0.215 58 S C 0.968 175.521 174.600 -0.079 0.000 1.003 58 S CA 0.303 58.470 58.200 -0.055 0.000 0.910 58 S CB 0.204 63.408 63.200 0.006 0.000 0.790 58 S HN 0.409 nan 8.310 nan 0.000 0.514 59 A N 1.549 124.336 122.820 -0.056 0.000 3.175 59 A HA 0.682 4.993 4.320 -0.014 0.000 0.289 59 A C 1.048 178.598 177.584 -0.058 0.000 1.429 59 A CA 0.067 52.075 52.037 -0.048 0.000 1.155 59 A CB -1.022 17.962 19.000 -0.027 0.000 1.169 59 A HN 0.559 nan 8.150 nan 0.000 0.574 60 G N 0.893 109.643 108.800 -0.083 0.000 2.709 60 G HA2 -0.134 3.817 3.960 -0.014 0.000 0.228 60 G HA3 -0.134 3.817 3.960 -0.014 0.000 0.228 60 G C -0.227 174.586 174.900 -0.145 0.000 1.215 60 G CA 0.018 45.066 45.100 -0.087 0.000 1.003 60 G HN 0.775 nan 8.290 nan 0.000 0.584 61 K N -0.430 119.893 120.400 -0.129 0.000 2.439 61 K HA 0.912 5.224 4.320 -0.014 0.000 0.260 61 K C 0.200 176.733 176.600 -0.113 0.000 1.032 61 K CA -0.798 55.377 56.287 -0.187 0.000 0.882 61 K CB 2.736 35.165 32.500 -0.118 0.000 1.420 61 K HN 0.817 nan 8.250 nan 0.000 0.455 62 R N -1.304 119.138 120.500 -0.097 0.000 4.703 62 R HA 0.316 4.647 4.340 -0.014 0.000 0.238 62 R C -0.879 175.566 176.300 0.242 0.000 0.904 62 R CA 0.131 56.291 56.100 0.101 0.000 0.618 62 R CB 0.014 30.416 30.300 0.169 0.000 2.049 62 R HN 0.756 nan 8.270 nan 0.000 0.362 63 G N -0.752 108.285 108.800 0.394 0.000 3.264 63 G HA2 0.340 4.292 3.960 -0.014 0.000 0.168 63 G HA3 0.340 4.292 3.960 -0.014 0.000 0.168 63 G C -1.068 174.099 174.900 0.445 0.000 1.145 63 G CA -0.283 45.041 45.100 0.374 0.000 0.855 63 G HN 0.376 nan 8.290 nan 0.000 0.629 64 T N 2.103 116.855 114.554 0.329 0.000 2.908 64 T HA 0.310 4.652 4.350 -0.014 0.000 0.301 64 T C -0.401 174.480 174.700 0.302 0.000 1.019 64 T CA 0.637 62.906 62.100 0.281 0.000 1.152 64 T CB -0.284 68.750 68.868 0.277 0.000 0.966 64 T HN 0.431 nan 8.240 nan 0.000 0.540 65 W N 3.954 125.274 121.300 0.034 0.000 3.032 65 W HA 0.720 5.371 4.660 -0.014 0.000 0.341 65 W C -1.879 174.648 176.519 0.014 0.000 1.202 65 W CA -2.174 55.119 57.345 -0.087 0.000 1.132 65 W CB 0.798 30.038 29.460 -0.366 0.000 1.465 65 W HN 0.559 nan 8.180 nan 0.000 0.576 66 F N 0.583 120.477 119.950 -0.093 0.000 2.645 66 F HA 0.624 5.143 4.527 -0.013 0.000 0.310 66 F C -1.073 174.674 175.800 -0.088 0.000 1.102 66 F CA -1.214 56.549 58.000 -0.396 0.000 0.952 66 F CB 1.436 39.833 39.000 -1.004 0.000 1.326 66 F HN 0.264 nan 8.300 nan 0.000 0.456 67 D N 0.842 121.262 120.400 0.033 0.000 2.414 67 D HA 0.482 5.114 4.640 -0.014 0.000 0.241 67 D C -1.190 175.065 176.300 -0.075 0.000 1.008 67 D CA -0.902 53.044 54.000 -0.089 0.000 1.001 67 D CB 2.280 43.105 40.800 0.041 0.000 1.277 67 D HN 0.869 nan 8.370 nan 0.000 0.538 68 R N 0.559 120.902 120.500 -0.262 0.000 2.928 68 R HA 0.268 4.600 4.340 -0.014 0.000 0.248 68 R C -2.800 173.380 176.300 -0.200 0.000 1.796 68 R CA -1.295 54.651 56.100 -0.255 0.000 1.477 68 R CB 1.239 31.416 30.300 -0.206 0.000 1.484 68 R HN 0.347 nan 8.270 nan 0.000 0.623 69 P HA 0.087 nan 4.420 nan 0.000 0.271 69 P C -1.053 176.272 177.300 0.042 0.000 1.218 69 P CA 0.070 63.270 63.100 0.168 0.000 0.780 69 P CB 1.260 33.128 31.700 0.280 0.000 0.901 70 E N 1.448 121.708 120.200 0.100 0.000 2.331 70 E HA 0.477 4.819 4.350 -0.014 0.000 0.275 70 E C -1.849 174.832 176.600 0.135 0.000 0.895 70 E CA -0.816 55.620 56.400 0.060 0.000 0.753 70 E CB 1.531 31.226 29.700 -0.008 0.000 1.216 70 E HN 0.241 nan 8.360 nan 0.000 0.434 71 L N 3.735 125.052 121.223 0.157 0.000 2.381 71 L HA 0.569 4.900 4.340 -0.014 0.000 0.274 71 L C -1.337 175.621 176.870 0.146 0.000 0.988 71 L CA -0.285 54.652 54.840 0.162 0.000 0.824 71 L CB 1.373 43.530 42.059 0.165 0.000 1.263 71 L HN 0.785 nan 8.230 nan 0.000 0.410 72 E N 3.741 124.022 120.200 0.134 0.000 2.288 72 E HA 0.636 4.977 4.350 -0.014 0.000 0.268 72 E C -1.390 175.307 176.600 0.162 0.000 0.885 72 E CA -0.891 55.589 56.400 0.132 0.000 0.767 72 E CB 3.301 33.052 29.700 0.085 0.000 1.220 72 E HN 0.374 nan 8.360 nan 0.000 0.427 73 V N 2.223 122.252 119.914 0.192 0.000 2.531 73 V HA 0.244 4.356 4.120 -0.014 0.000 0.301 73 V C -0.599 175.656 176.094 0.269 0.000 1.034 73 V CA -0.752 61.698 62.300 0.249 0.000 0.865 73 V CB 1.680 33.667 31.823 0.273 0.000 0.995 73 V HN 0.634 nan 8.190 nan 0.000 0.424 74 H N 4.108 123.273 119.070 0.159 0.000 2.572 74 H HA 0.515 5.062 4.556 -0.015 0.000 0.359 74 H C -2.189 173.148 175.328 0.015 0.000 1.134 74 H CA -0.537 55.548 56.048 0.062 0.000 1.187 74 H CB 2.059 31.807 29.762 -0.023 0.000 1.597 74 H HN 0.691 nan 8.280 nan 0.000 0.524 75 Y N 3.792 123.581 120.300 -0.853 0.000 2.338 75 Y HA 0.151 4.692 4.550 -0.015 0.000 0.333 75 Y C -0.727 174.553 175.900 -1.035 0.000 0.968 75 Y CA -0.884 56.613 58.100 -1.004 0.000 1.123 75 Y CB 1.539 39.279 38.460 -1.200 0.000 1.165 75 Y HN 0.560 nan 8.280 nan 0.000 0.452 76 Q N 5.382 124.483 119.800 -1.165 0.000 2.389 76 Q HA 0.251 4.583 4.340 -0.014 0.000 0.244 76 Q C -0.594 174.933 176.000 -0.787 0.000 1.056 76 Q CA 0.327 55.720 55.803 -0.684 0.000 0.908 76 Q CB 0.077 28.579 28.738 -0.395 0.000 1.273 76 Q HN 0.830 nan 8.270 nan 0.000 0.471 77 F N 2.310 122.135 119.950 -0.208 0.000 2.146 77 F HA -0.013 4.506 4.527 -0.014 0.000 0.298 77 F C 0.414 176.224 175.800 0.017 0.000 1.096 77 F CA 0.594 58.615 58.000 0.035 0.000 1.275 77 F CB 0.290 39.476 39.000 0.310 0.000 1.008 77 F HN 0.356 nan 8.300 nan 0.000 0.480 78 L N -0.024 121.358 121.223 0.265 0.000 2.408 78 L HA 0.395 4.726 4.340 -0.014 0.000 0.268 78 L C -0.699 176.245 176.870 0.123 0.000 0.986 78 L CA -1.033 53.919 54.840 0.185 0.000 0.820 78 L CB 1.548 43.757 42.059 0.250 0.000 1.303 78 L HN 0.018 nan 8.230 nan 0.000 0.411 79 E N 2.839 123.081 120.200 0.070 0.000 2.542 79 E HA 0.441 4.783 4.350 -0.014 0.000 0.298 79 E C -1.476 175.151 176.600 0.045 0.000 0.980 79 E CA -0.296 56.133 56.400 0.049 0.000 0.792 79 E CB 1.140 30.831 29.700 -0.015 0.000 1.463 79 E HN 0.809 nan 8.360 nan 0.000 0.389 80 N N 1.796 120.542 118.700 0.078 0.000 2.825 80 N HA 0.194 4.926 4.740 -0.014 0.000 0.253 80 N C 0.431 175.970 175.510 0.048 0.000 1.426 80 N CA -0.473 52.612 53.050 0.058 0.000 0.851 80 N CB 0.822 39.357 38.487 0.080 0.000 1.470 80 N HN 0.175 nan 8.380 nan 0.000 0.517 81 D N -0.067 120.345 120.400 0.020 0.000 3.000 81 D HA -0.360 4.271 4.640 -0.014 0.000 0.196 81 D C 0.095 176.376 176.300 -0.030 0.000 1.110 81 D CA 2.264 56.262 54.000 -0.004 0.000 0.873 81 D CB -0.367 40.432 40.800 -0.001 0.000 0.948 81 D HN 0.679 nan 8.370 nan 0.000 0.496 82 D N -0.732 119.659 120.400 -0.016 0.000 2.277 82 D HA 0.125 4.756 4.640 -0.014 0.000 0.209 82 D C 0.178 176.223 176.300 -0.425 0.000 0.970 82 D CA 0.404 54.291 54.000 -0.188 0.000 0.874 82 D CB 0.491 41.233 40.800 -0.097 0.000 0.982 82 D HN 0.210 nan 8.370 nan 0.000 0.504 83 F N 0.017 120.009 119.950 0.069 0.000 2.596 83 F HA 0.285 4.803 4.527 -0.016 0.000 0.311 83 F C -0.338 175.530 175.800 0.113 0.000 1.116 83 F CA -0.733 57.331 58.000 0.106 0.000 0.957 83 F CB 2.273 41.331 39.000 0.098 0.000 1.250 83 F HN -0.443 nan 8.300 nan 0.000 0.444 84 S N 2.729 118.628 115.700 0.332 0.000 2.526 84 S HA 0.745 5.206 4.470 -0.014 0.000 0.293 84 S C -1.779 173.061 174.600 0.399 0.000 1.092 84 S CA -0.666 57.694 58.200 0.267 0.000 0.980 84 S CB 1.920 65.200 63.200 0.134 0.000 1.048 84 S HN 0.500 nan 8.310 nan 0.000 0.483 85 F N 1.334 121.403 119.950 0.199 0.000 2.588 85 F HA 0.699 5.216 4.527 -0.016 0.000 0.318 85 F C -0.140 175.807 175.800 0.245 0.000 1.155 85 F CA -0.044 58.098 58.000 0.237 0.000 0.967 85 F CB 1.288 40.406 39.000 0.196 0.000 1.236 85 F HN 0.719 nan 8.300 nan 0.000 0.455 86 G N 4.368 112.843 108.800 -0.543 0.000 2.642 86 G HA2 0.675 4.626 3.960 -0.014 0.000 0.293 86 G HA3 0.675 4.626 3.960 -0.014 0.000 0.293 86 G C -2.736 171.888 174.900 -0.460 0.000 1.341 86 G CA -0.937 43.960 45.100 -0.337 0.000 0.916 86 G HN 0.795 nan 8.290 nan 0.000 0.474 87 L N 0.155 121.166 121.223 -0.354 0.000 2.470 87 L HA 0.735 5.066 4.340 -0.014 0.000 0.268 87 L C -0.395 176.436 176.870 -0.065 0.000 0.964 87 L CA -0.193 54.589 54.840 -0.097 0.000 0.839 87 L CB 2.394 44.566 42.059 0.190 0.000 1.276 87 L HN 0.548 nan 8.230 nan 0.000 0.403 88 T N 3.274 117.878 114.554 0.083 0.000 2.823 88 T HA 0.804 5.146 4.350 -0.014 0.000 0.279 88 T C -0.092 174.686 174.700 0.132 0.000 0.998 88 T CA -0.328 61.854 62.100 0.138 0.000 0.994 88 T CB 1.541 70.492 68.868 0.138 0.000 0.960 88 T HN 0.826 nan 8.240 nan 0.000 0.448 89 G N 0.468 109.364 108.800 0.161 0.000 2.452 89 G HA2 0.705 4.656 3.960 -0.014 0.000 0.324 89 G HA3 0.705 4.656 3.960 -0.014 0.000 0.324 89 G C -0.576 174.440 174.900 0.194 0.000 1.214 89 G CA -0.835 44.377 45.100 0.187 0.000 0.947 89 G HN 0.945 nan 8.290 nan 0.000 0.478 90 G N -0.723 108.206 108.800 0.214 0.000 2.696 90 G HA2 0.621 4.572 3.960 -0.014 0.000 0.295 90 G HA3 0.621 4.572 3.960 -0.014 0.000 0.295 90 G C -2.000 172.996 174.900 0.160 0.000 1.398 90 G CA -0.705 44.498 45.100 0.171 0.000 0.920 90 G HN 0.707 nan 8.290 nan 0.000 0.492 91 F N 1.083 120.961 119.950 -0.120 0.000 2.547 91 F HA 0.797 5.316 4.527 -0.013 0.000 0.316 91 F C -0.244 175.393 175.800 -0.272 0.000 1.121 91 F CA -0.945 56.824 58.000 -0.386 0.000 0.911 91 F CB 1.837 40.528 39.000 -0.515 0.000 1.179 91 F HN 0.413 nan 8.300 nan 0.000 0.443 92 R N 3.465 123.315 120.500 -1.082 0.000 2.744 92 R HA 0.336 4.668 4.340 -0.014 0.000 0.279 92 R C -1.593 174.065 176.300 -1.070 0.000 0.977 92 R CA -1.292 54.338 56.100 -0.782 0.000 0.906 92 R CB 2.124 32.135 30.300 -0.482 0.000 1.197 92 R HN 0.668 nan 8.270 nan 0.000 0.463 93 N N 0.784 119.149 118.700 -0.559 0.000 2.430 93 N HA 0.223 4.955 4.740 -0.014 0.000 0.292 93 N C -1.671 173.702 175.510 -0.228 0.000 1.051 93 N CA -0.299 52.579 53.050 -0.287 0.000 0.917 93 N CB 0.727 39.190 38.487 -0.041 0.000 1.164 93 N HN 0.354 nan 8.380 nan 0.000 0.484 94 Y N 1.108 121.308 120.300 -0.167 0.000 2.434 94 Y HA 0.403 4.945 4.550 -0.013 0.000 0.341 94 Y C 0.899 176.713 175.900 -0.143 0.000 0.965 94 Y CA -0.906 57.093 58.100 -0.168 0.000 1.205 94 Y CB 1.570 39.877 38.460 -0.254 0.000 1.121 94 Y HN 0.615 nan 8.280 nan 0.000 0.507 95 G N 3.951 112.721 108.800 -0.049 0.000 2.607 95 G HA2 0.280 4.231 3.960 -0.014 0.000 0.332 95 G HA3 0.280 4.231 3.960 -0.014 0.000 0.332 95 G C -1.159 173.544 174.900 -0.328 0.000 1.046 95 G CA -0.268 44.759 45.100 -0.121 0.000 1.099 95 G HN 0.494 nan 8.290 nan 0.000 0.451 96 Y N 1.737 121.802 120.300 -0.390 0.000 2.304 96 Y HA 0.292 4.834 4.550 -0.015 0.000 0.328 96 Y C 0.853 176.161 175.900 -0.987 0.000 1.123 96 Y CA -0.112 57.631 58.100 -0.595 0.000 1.218 96 Y CB 1.176 39.236 38.460 -0.668 0.000 1.207 96 Y HN 0.442 nan 8.280 nan 0.000 0.495 97 H N 4.702 123.316 119.070 -0.760 0.000 2.762 97 H HA 0.169 4.717 4.556 -0.014 0.000 0.310 97 H C -1.309 173.741 175.328 -0.463 0.000 1.004 97 H CA -0.759 54.889 56.048 -0.668 0.000 1.267 97 H CB 0.469 29.590 29.762 -1.070 0.000 1.437 97 H HN 0.661 nan 8.280 nan 0.000 0.498 98 Y N 1.570 121.907 120.300 0.061 0.000 2.335 98 Y HA 0.052 4.593 4.550 -0.015 0.000 0.331 98 Y C 1.199 177.186 175.900 0.145 0.000 1.094 98 Y CA -0.227 57.934 58.100 0.103 0.000 1.253 98 Y CB 1.058 39.548 38.460 0.050 0.000 1.203 98 Y HN 0.336 nan 8.280 nan 0.000 0.508 99 V N 1.498 121.601 119.914 0.316 0.000 2.950 99 V HA -0.091 4.020 4.120 -0.014 0.000 0.231 99 V C 1.189 177.410 176.094 0.212 0.000 1.205 99 V CA 0.699 63.159 62.300 0.267 0.000 1.239 99 V CB -0.155 31.853 31.823 0.309 0.000 1.050 99 V HN 0.738 nan 8.190 nan 0.000 0.498 100 D N 0.795 121.323 120.400 0.213 0.000 2.126 100 D HA -0.169 4.463 4.640 -0.014 0.000 0.190 100 D C 0.924 177.299 176.300 0.126 0.000 1.001 100 D CA 1.122 55.216 54.000 0.157 0.000 0.841 100 D CB -0.409 40.484 40.800 0.154 0.000 0.949 100 D HN 0.371 nan 8.370 nan 0.000 0.446 101 E N 1.683 121.969 120.200 0.144 0.000 2.366 101 E HA 0.202 4.544 4.350 -0.014 0.000 0.266 101 E C -2.220 174.392 176.600 0.020 0.000 1.015 101 E CA -1.113 55.316 56.400 0.048 0.000 0.906 101 E CB 0.511 30.177 29.700 -0.058 0.000 0.979 101 E HN 0.113 nan 8.360 nan 0.000 0.443 102 P HA 0.213 nan 4.420 nan 0.000 0.279 102 P C 0.502 177.777 177.300 -0.042 0.000 1.239 102 P CA 0.028 63.124 63.100 -0.006 0.000 0.789 102 P CB 1.235 32.935 31.700 0.001 0.000 0.933 103 G N 1.114 109.895 108.800 -0.031 0.000 2.189 103 G HA2 -0.281 3.671 3.960 -0.014 0.000 0.267 103 G HA3 -0.281 3.671 3.960 -0.014 0.000 0.267 103 G C 0.103 174.948 174.900 -0.091 0.000 0.975 103 G CA 0.342 45.413 45.100 -0.048 0.000 0.644 103 G HN 0.563 nan 8.290 nan 0.000 0.537 104 K N -0.070 120.258 120.400 -0.120 0.000 2.328 104 K HA 0.615 4.926 4.320 -0.014 0.000 0.246 104 K C 0.147 176.744 176.600 -0.005 0.000 0.955 104 K CA -0.276 55.878 56.287 -0.221 0.000 0.817 104 K CB 1.567 33.656 32.500 -0.685 0.000 1.208 104 K HN 0.167 nan 8.250 nan 0.000 0.432 105 D N -0.837 119.629 120.400 0.111 0.000 2.880 105 D HA 0.135 4.766 4.640 -0.014 0.000 0.168 105 D C -0.361 176.095 176.300 0.261 0.000 1.452 105 D CA 0.076 54.186 54.000 0.183 0.000 1.553 105 D CB 0.216 41.074 40.800 0.097 0.000 1.386 105 D HN 0.308 nan 8.370 nan 0.000 0.208 106 T N -0.629 114.024 114.554 0.165 0.000 2.906 106 T HA 0.851 5.192 4.350 -0.014 0.000 0.295 106 T C -1.266 173.484 174.700 0.083 0.000 1.075 106 T CA -0.379 61.736 62.100 0.025 0.000 1.005 106 T CB 1.995 70.823 68.868 -0.066 0.000 1.136 106 T HN 0.552 nan 8.240 nan 0.000 0.498 107 A N 1.972 124.794 122.820 0.004 0.000 2.574 107 A HA 0.790 5.102 4.320 -0.014 0.000 0.297 107 A C -1.507 176.088 177.584 0.017 0.000 1.062 107 A CA -0.963 51.113 52.037 0.066 0.000 0.686 107 A CB 1.247 20.349 19.000 0.171 0.000 1.285 107 A HN 0.816 nan 8.150 nan 0.000 0.403 108 N N 0.855 119.576 118.700 0.036 0.000 2.491 108 N HA 0.581 5.312 4.740 -0.014 0.000 0.274 108 N C -0.847 174.697 175.510 0.057 0.000 1.023 108 N CA -0.145 52.932 53.050 0.045 0.000 0.902 108 N CB 1.854 40.369 38.487 0.047 0.000 1.267 108 N HN 0.752 nan 8.380 nan 0.000 0.503 109 M N 1.858 121.492 119.600 0.058 0.000 2.253 109 M HA 0.434 4.905 4.480 -0.014 0.000 0.314 109 M C -1.466 174.856 176.300 0.036 0.000 1.019 109 M CA -0.565 54.752 55.300 0.027 0.000 0.932 109 M CB 1.286 33.830 32.600 -0.094 0.000 1.606 109 M HN 0.352 nan 8.290 nan 0.000 0.430 110 Q N 3.178 122.984 119.800 0.009 0.000 2.230 110 Q HA 0.502 4.833 4.340 -0.014 0.000 0.248 110 Q C -0.917 174.943 176.000 -0.233 0.000 0.915 110 Q CA -0.200 55.475 55.803 -0.213 0.000 0.900 110 Q CB 1.622 30.244 28.738 -0.193 0.000 1.229 110 Q HN 0.599 nan 8.270 nan 0.000 0.439 111 R N 1.539 121.738 120.500 -0.501 0.000 2.480 111 R HA 0.431 4.762 4.340 -0.014 0.000 0.306 111 R C -1.560 174.406 176.300 -0.556 0.000 0.958 111 R CA -0.482 55.275 56.100 -0.573 0.000 0.861 111 R CB 0.811 30.771 30.300 -0.568 0.000 1.171 111 R HN 0.631 nan 8.270 nan 0.000 0.445 112 W N 3.844 125.027 121.300 -0.196 0.000 2.520 112 W HA 0.429 5.080 4.660 -0.017 0.000 0.323 112 W C -0.035 176.506 176.519 0.037 0.000 1.062 112 W CA -0.503 56.838 57.345 -0.008 0.000 1.215 112 W CB 1.385 30.876 29.460 0.050 0.000 1.340 112 W HN 0.227 nan 8.180 nan 0.000 0.516 113 K N 3.767 124.353 120.400 0.309 0.000 2.378 113 K HA 0.571 4.882 4.320 -0.014 0.000 0.252 113 K C -1.492 175.199 176.600 0.150 0.000 0.931 113 K CA -0.578 55.839 56.287 0.216 0.000 0.794 113 K CB 1.249 33.900 32.500 0.253 0.000 1.181 113 K HN 0.400 nan 8.250 nan 0.000 0.425 114 I N 2.788 123.390 120.570 0.053 0.000 2.478 114 I HA 0.420 4.581 4.170 -0.014 0.000 0.287 114 I C -0.860 175.275 176.117 0.029 0.000 1.042 114 I CA -0.716 60.626 61.300 0.070 0.000 1.067 114 I CB 1.344 39.391 38.000 0.078 0.000 1.233 114 I HN 0.741 nan 8.210 nan 0.000 0.431 115 A N 8.642 131.500 122.820 0.063 0.000 2.457 115 A HA 0.796 5.107 4.320 -0.014 0.000 0.283 115 A C -2.807 174.850 177.584 0.122 0.000 1.166 115 A CA -1.274 50.814 52.037 0.084 0.000 0.740 115 A CB 1.181 20.202 19.000 0.035 0.000 1.181 115 A HN 0.356 nan 8.150 nan 0.000 0.446 116 P HA 0.381 nan 4.420 nan 0.000 0.271 116 P C -0.939 176.508 177.300 0.244 0.000 1.218 116 P CA 0.209 63.403 63.100 0.156 0.000 0.780 116 P CB 0.874 32.792 31.700 0.364 0.000 0.901 117 D N 0.914 121.346 120.400 0.054 0.000 2.738 117 D HA 0.701 5.333 4.640 -0.014 0.000 0.237 117 D C -1.344 175.027 176.300 0.119 0.000 1.123 117 D CA -0.793 53.220 54.000 0.022 0.000 0.856 117 D CB 1.193 41.969 40.800 -0.040 0.000 1.552 117 D HN 0.460 nan 8.370 nan 0.000 0.480 118 W N 0.594 121.905 121.300 0.019 0.000 3.083 118 W HA 0.692 5.341 4.660 -0.018 0.000 0.333 118 W C -2.031 174.485 176.519 -0.005 0.000 1.217 118 W CA -0.951 56.450 57.345 0.093 0.000 1.170 118 W CB 1.531 31.115 29.460 0.205 0.000 1.437 118 W HN 0.402 nan 8.180 nan 0.000 0.557 119 D N 1.453 122.008 120.400 0.259 0.000 2.613 119 D HA 0.439 5.070 4.640 -0.014 0.000 0.230 119 D C -2.063 174.336 176.300 0.164 0.000 1.365 119 D CA -0.326 53.730 54.000 0.093 0.000 0.976 119 D CB 2.042 42.843 40.800 0.003 0.000 1.415 119 D HN 0.363 nan 8.370 nan 0.000 0.589 120 V N 4.278 124.286 119.914 0.156 0.000 2.444 120 V HA 0.390 4.501 4.120 -0.014 0.000 0.294 120 V C 0.192 176.260 176.094 -0.043 0.000 1.022 120 V CA -1.054 61.269 62.300 0.039 0.000 0.850 120 V CB 1.755 33.730 31.823 0.253 0.000 0.992 120 V HN 0.483 nan 8.190 nan 0.000 0.426 121 K N 4.331 124.599 120.400 -0.220 0.000 2.383 121 K HA 0.371 4.682 4.320 -0.014 0.000 0.286 121 K C 0.164 176.697 176.600 -0.113 0.000 1.051 121 K CA -0.244 55.958 56.287 -0.142 0.000 0.974 121 K CB 0.717 33.120 32.500 -0.162 0.000 0.968 121 K HN 0.679 nan 8.250 nan 0.000 0.475 122 L N 2.661 123.866 121.223 -0.030 0.000 2.269 122 L HA 0.088 4.419 4.340 -0.014 0.000 0.200 122 L C 1.156 178.013 176.870 -0.022 0.000 1.069 122 L CA 0.449 55.280 54.840 -0.015 0.000 0.804 122 L CB 0.091 42.166 42.059 0.027 0.000 0.987 122 L HN 0.864 nan 8.230 nan 0.000 0.468 123 T N -6.015 108.530 114.554 -0.015 0.000 2.681 123 T HA 0.184 4.526 4.350 -0.014 0.000 0.296 123 T C 0.145 174.827 174.700 -0.031 0.000 1.157 123 T CA -0.655 61.436 62.100 -0.017 0.000 1.025 123 T CB 1.381 70.252 68.868 0.005 0.000 1.441 123 T HN -0.083 nan 8.240 nan 0.000 0.504 124 D N 0.400 120.780 120.400 -0.033 0.000 2.309 124 D HA -0.059 4.572 4.640 -0.014 0.000 0.212 124 D C 0.627 176.877 176.300 -0.083 0.000 0.968 124 D CA 1.155 55.125 54.000 -0.049 0.000 0.882 124 D CB 0.111 40.887 40.800 -0.039 0.000 0.918 124 D HN 0.518 nan 8.370 nan 0.000 0.503 125 D N -0.339 120.006 120.400 -0.092 0.000 2.454 125 D HA 0.062 4.693 4.640 -0.014 0.000 0.219 125 D C 0.374 176.558 176.300 -0.193 0.000 1.081 125 D CA -0.122 53.741 54.000 -0.228 0.000 0.867 125 D CB 1.062 41.714 40.800 -0.246 0.000 1.054 125 D HN 0.087 nan 8.370 nan 0.000 0.500 126 L N 1.258 122.462 121.223 -0.032 0.000 2.356 126 L HA 0.421 4.753 4.340 -0.014 0.000 0.277 126 L C -0.848 176.047 176.870 0.042 0.000 0.996 126 L CA -0.412 54.460 54.840 0.054 0.000 0.822 126 L CB 1.585 43.714 42.059 0.116 0.000 1.256 126 L HN -0.294 nan 8.230 nan 0.000 0.413 127 R N 3.816 124.356 120.500 0.067 0.000 2.686 127 R HA 0.475 4.806 4.340 -0.014 0.000 0.286 127 R C -1.628 174.784 176.300 0.187 0.000 0.969 127 R CA -0.787 55.363 56.100 0.083 0.000 0.898 127 R CB 2.361 32.675 30.300 0.022 0.000 1.183 127 R HN 0.495 nan 8.270 nan 0.000 0.456 128 F N 3.925 123.909 119.950 0.057 0.000 2.404 128 F HA 0.404 4.921 4.527 -0.017 0.000 0.354 128 F C -0.852 175.047 175.800 0.165 0.000 1.122 128 F CA -0.762 57.310 58.000 0.120 0.000 1.080 128 F CB 0.670 39.759 39.000 0.148 0.000 1.131 128 F HN 0.629 nan 8.300 nan 0.000 0.471 129 N N 3.200 121.625 118.700 -0.459 0.000 2.853 129 N HA 0.899 5.630 4.740 -0.014 0.000 0.258 129 N C -0.792 174.153 175.510 -0.941 0.000 1.444 129 N CA -0.486 52.178 53.050 -0.642 0.000 0.837 129 N CB 1.699 39.974 38.487 -0.353 0.000 1.489 129 N HN 0.892 nan 8.380 nan 0.000 0.529 130 G N -2.244 105.735 108.800 -1.368 0.000 2.313 130 G HA2 0.426 4.378 3.960 -0.014 0.000 0.296 130 G HA3 0.426 4.378 3.960 -0.014 0.000 0.296 130 G C -2.294 171.632 174.900 -1.623 0.000 1.356 130 G CA -0.868 43.379 45.100 -1.423 0.000 0.833 130 G HN 0.868 nan 8.290 nan 0.000 0.552 131 W N -0.850 119.822 121.300 -1.046 0.000 3.083 131 W HA 0.814 5.467 4.660 -0.011 0.000 0.333 131 W C -2.125 174.282 176.519 -0.186 0.000 1.217 131 W CA -1.370 55.599 57.345 -0.628 0.000 1.170 131 W CB 1.564 30.828 29.460 -0.326 0.000 1.437 131 W HN 0.828 nan 8.180 nan 0.000 0.557 132 L N 2.151 123.641 121.223 0.444 0.000 2.455 132 L HA 0.634 4.966 4.340 -0.014 0.000 0.264 132 L C -0.994 176.092 176.870 0.361 0.000 0.968 132 L CA -0.139 54.926 54.840 0.375 0.000 0.827 132 L CB 2.347 44.636 42.059 0.383 0.000 1.317 132 L HN 0.462 nan 8.230 nan 0.000 0.407 133 S N 5.647 121.492 115.700 0.242 0.000 2.502 133 S HA 0.695 5.156 4.470 -0.014 0.000 0.304 133 S C -0.627 173.776 174.600 -0.329 0.000 1.097 133 S CA -0.790 57.339 58.200 -0.119 0.000 1.045 133 S CB 1.712 64.692 63.200 -0.368 0.000 1.019 133 S HN 0.568 nan 8.310 nan 0.000 0.481 134 M N 2.779 122.188 119.600 -0.318 0.000 2.336 134 M HA 0.564 5.036 4.480 -0.014 0.000 0.342 134 M C -1.705 174.404 176.300 -0.318 0.000 1.128 134 M CA -0.478 54.678 55.300 -0.240 0.000 1.016 134 M CB 0.253 32.832 32.600 -0.036 0.000 1.665 134 M HN 0.582 nan 8.290 nan 0.000 0.445 135 Y N 0.684 120.990 120.300 0.010 0.000 2.446 135 Y HA 0.552 5.091 4.550 -0.017 0.000 0.345 135 Y C 0.006 175.822 175.900 -0.141 0.000 0.984 135 Y CA -1.027 57.008 58.100 -0.108 0.000 1.058 135 Y CB 2.036 40.364 38.460 -0.220 0.000 1.220 135 Y HN 0.506 nan 8.280 nan 0.000 0.455 136 K N 3.059 123.474 120.400 0.025 0.000 2.323 136 K HA 0.417 4.728 4.320 -0.014 0.000 0.259 136 K C -1.651 174.883 176.600 -0.110 0.000 0.947 136 K CA -0.617 55.685 56.287 0.024 0.000 0.819 136 K CB 1.417 33.982 32.500 0.108 0.000 1.109 136 K HN 0.519 nan 8.250 nan 0.000 0.429 137 F N 1.225 121.227 119.950 0.088 0.000 2.420 137 F HA 0.500 5.017 4.527 -0.017 0.000 0.342 137 F C 0.513 176.345 175.800 0.055 0.000 1.113 137 F CA -0.642 57.369 58.000 0.019 0.000 1.059 137 F CB 1.767 40.715 39.000 -0.088 0.000 1.128 137 F HN 0.427 nan 8.300 nan 0.000 0.475 138 A N 3.722 126.684 122.820 0.236 0.000 2.422 138 A HA 0.756 5.067 4.320 -0.014 0.000 0.302 138 A C -0.915 176.759 177.584 0.151 0.000 1.041 138 A CA -0.789 51.370 52.037 0.203 0.000 0.708 138 A CB 1.020 20.191 19.000 0.286 0.000 1.257 138 A HN 0.823 nan 8.150 nan 0.000 0.414 139 N N 1.530 120.298 118.700 0.114 0.000 4.234 139 N HA -0.123 4.608 4.740 -0.014 0.000 0.327 139 N C -0.765 174.774 175.510 0.050 0.000 2.179 139 N CA 1.010 54.112 53.050 0.087 0.000 2.901 139 N CB -0.190 38.361 38.487 0.108 0.000 0.327 139 N HN 0.912 nan 8.380 nan 0.000 0.696 140 D N -0.250 120.174 120.400 0.040 0.000 3.012 140 D HA -0.198 4.433 4.640 -0.014 0.000 0.222 140 D C 1.349 177.646 176.300 -0.005 0.000 1.167 140 D CA 1.132 55.144 54.000 0.020 0.000 0.854 140 D CB -1.041 39.773 40.800 0.024 0.000 1.107 140 D HN 0.535 nan 8.370 nan 0.000 0.421 141 L N -0.259 120.968 121.223 0.006 0.000 2.141 141 L HA -0.117 4.214 4.340 -0.014 0.000 0.209 141 L C 2.186 179.061 176.870 0.008 0.000 1.094 141 L CA 0.877 55.718 54.840 0.002 0.000 0.763 141 L CB -0.335 41.741 42.059 0.028 0.000 0.908 141 L HN 0.047 nan 8.230 nan 0.000 0.437 142 N N -0.314 118.394 118.700 0.014 0.000 2.205 142 N HA -0.142 4.589 4.740 -0.014 0.000 0.186 142 N C 1.803 177.298 175.510 -0.025 0.000 1.015 142 N CA 1.725 54.782 53.050 0.012 0.000 0.862 142 N CB -0.305 38.195 38.487 0.021 0.000 0.986 142 N HN 0.309 nan 8.380 nan 0.000 0.429 143 T N -0.502 114.024 114.554 -0.047 0.000 2.852 143 T HA -0.056 4.286 4.350 -0.014 0.000 0.256 143 T C 2.068 176.675 174.700 -0.155 0.000 1.038 143 T CA 1.706 63.736 62.100 -0.116 0.000 1.141 143 T CB -0.392 68.428 68.868 -0.081 0.000 0.869 143 T HN 0.500 nan 8.240 nan 0.000 0.439 144 T N -0.775 113.722 114.554 -0.095 0.000 3.023 144 T HA 0.277 4.618 4.350 -0.014 0.000 0.266 144 T C 1.929 176.646 174.700 0.029 0.000 1.093 144 T CA 1.073 63.104 62.100 -0.114 0.000 1.129 144 T CB -0.463 68.266 68.868 -0.232 0.000 0.899 144 T HN 0.547 nan 8.240 nan 0.000 0.491 145 G N 0.403 109.229 108.800 0.043 0.000 2.148 145 G HA2 -0.254 3.697 3.960 -0.014 0.000 0.254 145 G HA3 -0.254 3.697 3.960 -0.014 0.000 0.254 145 G C -0.136 174.872 174.900 0.180 0.000 0.981 145 G CA 0.203 45.346 45.100 0.072 0.000 0.670 145 G HN 0.614 nan 8.290 nan 0.000 0.528 146 Y N 0.902 121.151 120.300 -0.085 0.000 2.336 146 Y HA 0.550 5.093 4.550 -0.012 0.000 0.331 146 Y C 1.118 176.861 175.900 -0.260 0.000 1.211 146 Y CA -0.413 57.549 58.100 -0.230 0.000 1.346 146 Y CB 0.767 38.886 38.460 -0.570 0.000 1.271 146 Y HN 0.473 nan 8.280 nan 0.000 0.538 147 A N 1.735 124.419 122.820 -0.227 0.000 2.445 147 A HA 0.110 4.422 4.320 -0.014 0.000 0.242 147 A C 0.882 178.418 177.584 -0.080 0.000 1.075 147 A CA -0.090 51.839 52.037 -0.181 0.000 0.777 147 A CB -0.064 18.768 19.000 -0.281 0.000 1.013 147 A HN 0.841 nan 8.150 nan 0.000 0.493 148 D N 0.229 120.608 120.400 -0.037 0.000 2.348 148 D HA 0.022 4.653 4.640 -0.014 0.000 0.216 148 D C 0.305 176.643 176.300 0.063 0.000 0.970 148 D CA 1.427 55.464 54.000 0.062 0.000 0.889 148 D CB -0.230 40.595 40.800 0.042 0.000 0.912 148 D HN 0.305 nan 8.370 nan 0.000 0.524 149 T N -0.712 113.743 114.554 -0.165 0.000 2.909 149 T HA 0.580 4.922 4.350 -0.014 0.000 0.299 149 T C -0.765 173.663 174.700 -0.454 0.000 1.073 149 T CA -0.967 60.918 62.100 -0.358 0.000 0.999 149 T CB 2.823 71.208 68.868 -0.804 0.000 1.098 149 T HN 0.026 nan 8.240 nan 0.000 0.477 150 R N 1.143 121.556 120.500 -0.145 0.000 2.604 150 R HA 0.695 5.027 4.340 -0.014 0.000 0.270 150 R C -2.161 174.267 176.300 0.213 0.000 1.052 150 R CA -0.546 55.593 56.100 0.064 0.000 0.902 150 R CB 1.766 32.297 30.300 0.385 0.000 1.233 150 R HN 0.492 nan 8.270 nan 0.000 0.455 151 V N 2.794 122.849 119.914 0.235 0.000 2.604 151 V HA 0.504 4.616 4.120 -0.014 0.000 0.305 151 V C -0.649 175.514 176.094 0.115 0.000 1.043 151 V CA -0.631 61.769 62.300 0.166 0.000 0.888 151 V CB 1.810 33.742 31.823 0.182 0.000 0.995 151 V HN 0.799 nan 8.190 nan 0.000 0.429 152 E N 1.980 122.246 120.200 0.110 0.000 2.308 152 E HA 0.682 5.023 4.350 -0.014 0.000 0.275 152 E C -1.512 175.076 176.600 -0.020 0.000 0.890 152 E CA -0.380 56.071 56.400 0.085 0.000 0.754 152 E CB 2.512 32.466 29.700 0.423 0.000 1.207 152 E HN 0.700 nan 8.360 nan 0.000 0.426 153 T N 2.409 116.711 114.554 -0.419 0.000 2.982 153 T HA 0.302 4.644 4.350 -0.014 0.000 0.321 153 T C -1.860 172.282 174.700 -0.931 0.000 1.229 153 T CA -0.603 61.063 62.100 -0.722 0.000 1.044 153 T CB 1.579 70.302 68.868 -0.242 0.000 1.184 153 T HN 0.531 nan 8.240 nan 0.000 0.477 154 E N 2.445 121.824 120.200 -1.368 0.000 2.191 154 E HA 0.668 5.009 4.350 -0.014 0.000 0.263 154 E C -1.397 174.820 176.600 -0.638 0.000 0.881 154 E CA -0.551 55.428 56.400 -0.702 0.000 0.757 154 E CB 1.434 30.877 29.700 -0.428 0.000 1.147 154 E HN 0.662 nan 8.360 nan 0.000 0.414 155 T N 2.068 116.492 114.554 -0.218 0.000 2.993 155 T HA 0.760 5.101 4.350 -0.014 0.000 0.312 155 T C -0.381 174.378 174.700 0.098 0.000 1.115 155 T CA -0.448 61.587 62.100 -0.108 0.000 1.027 155 T CB 1.707 70.701 68.868 0.211 0.000 1.116 155 T HN 0.687 nan 8.240 nan 0.000 0.464 156 G N 1.135 109.984 108.800 0.081 0.000 2.450 156 G HA2 0.558 4.509 3.960 -0.014 0.000 0.273 156 G HA3 0.558 4.509 3.960 -0.014 0.000 0.273 156 G C -2.194 172.860 174.900 0.258 0.000 1.221 156 G CA -0.836 44.409 45.100 0.242 0.000 0.900 156 G HN 0.725 nan 8.290 nan 0.000 0.483 157 L N 0.883 122.241 121.223 0.225 0.000 2.334 157 L HA 0.659 4.991 4.340 -0.014 0.000 0.276 157 L C -0.135 176.828 176.870 0.155 0.000 1.014 157 L CA -0.647 54.320 54.840 0.211 0.000 0.815 157 L CB 2.087 44.260 42.059 0.190 0.000 1.268 157 L HN 0.618 nan 8.230 nan 0.000 0.428 158 Q N 2.760 122.640 119.800 0.133 0.000 2.325 158 Q HA 0.307 4.638 4.340 -0.014 0.000 0.270 158 Q C -1.980 174.102 176.000 0.137 0.000 1.020 158 Q CA -0.656 55.217 55.803 0.115 0.000 0.785 158 Q CB 2.025 30.788 28.738 0.042 0.000 1.259 158 Q HN 0.598 nan 8.270 nan 0.000 0.452 159 Y N 2.653 122.979 120.300 0.043 0.000 2.335 159 Y HA 0.409 4.950 4.550 -0.015 0.000 0.338 159 Y C -1.043 174.863 175.900 0.010 0.000 0.977 159 Y CA -0.316 57.774 58.100 -0.017 0.000 1.114 159 Y CB 1.809 40.218 38.460 -0.084 0.000 1.182 159 Y HN 0.516 nan 8.280 nan 0.000 0.463 160 T N 7.872 122.040 114.554 -0.644 0.000 2.767 160 T HA 0.206 4.547 4.350 -0.014 0.000 0.284 160 T C 0.501 174.875 174.700 -0.543 0.000 0.973 160 T CA -0.201 61.689 62.100 -0.350 0.000 0.996 160 T CB 0.550 69.292 68.868 -0.209 0.000 0.927 160 T HN 0.643 nan 8.240 nan 0.000 0.456 161 F N 2.421 122.236 119.950 -0.224 0.000 2.270 161 F HA 0.148 4.666 4.527 -0.015 0.000 0.295 161 F C 1.396 177.153 175.800 -0.073 0.000 1.087 161 F CA 0.391 58.345 58.000 -0.077 0.000 1.365 161 F CB 0.128 39.173 39.000 0.074 0.000 1.056 161 F HN 0.703 nan 8.300 nan 0.000 0.506 162 N N -3.086 115.693 118.700 0.132 0.000 3.576 162 N HA -0.041 4.691 4.740 -0.014 0.000 0.264 162 N C -0.051 175.488 175.510 0.048 0.000 1.356 162 N CA -0.482 52.613 53.050 0.074 0.000 0.797 162 N CB -0.003 38.546 38.487 0.102 0.000 1.568 162 N HN -0.132 nan 8.380 nan 0.000 0.405 163 E N -1.011 119.206 120.200 0.028 0.000 2.209 163 E HA -0.101 4.241 4.350 -0.014 0.000 0.196 163 E C 0.271 176.882 176.600 0.018 0.000 0.993 163 E CA 1.867 58.275 56.400 0.013 0.000 0.819 163 E CB -0.154 29.550 29.700 0.007 0.000 0.745 163 E HN 0.618 nan 8.360 nan 0.000 0.477 164 T N -0.378 114.193 114.554 0.029 0.000 3.040 164 T HA 0.064 4.405 4.350 -0.014 0.000 0.252 164 T C 0.432 175.145 174.700 0.021 0.000 1.064 164 T CA 0.297 62.409 62.100 0.020 0.000 1.110 164 T CB 0.844 69.719 68.868 0.013 0.000 0.921 164 T HN 0.017 nan 8.240 nan 0.000 0.480 165 V N 0.075 120.011 119.914 0.037 0.000 2.841 165 V HA 0.911 5.022 4.120 -0.014 0.000 0.310 165 V C -1.978 174.220 176.094 0.173 0.000 1.090 165 V CA -0.913 61.405 62.300 0.030 0.000 0.930 165 V CB 1.683 33.426 31.823 -0.134 0.000 1.014 165 V HN 0.254 nan 8.190 nan 0.000 0.425 166 A N 5.292 128.224 122.820 0.186 0.000 2.475 166 A HA 0.900 5.212 4.320 -0.014 0.000 0.301 166 A C -1.602 176.166 177.584 0.308 0.000 1.059 166 A CA -0.658 51.543 52.037 0.273 0.000 0.710 166 A CB 1.846 20.918 19.000 0.120 0.000 1.288 166 A HN 1.788 nan 8.150 nan 0.000 0.408 167 L N 1.314 122.781 121.223 0.407 0.000 2.322 167 L HA 0.760 5.092 4.340 -0.014 0.000 0.281 167 L C -0.302 176.731 176.870 0.270 0.000 1.014 167 L CA -0.136 54.919 54.840 0.357 0.000 0.815 167 L CB 1.220 43.548 42.059 0.448 0.000 1.247 167 L HN 0.724 nan 8.230 nan 0.000 0.421 168 R N 4.228 124.881 120.500 0.256 0.000 2.534 168 R HA 0.776 5.107 4.340 -0.014 0.000 0.301 168 R C -1.519 174.949 176.300 0.279 0.000 0.961 168 R CA -0.901 55.338 56.100 0.231 0.000 0.871 168 R CB 2.397 32.788 30.300 0.152 0.000 1.170 168 R HN 0.531 nan 8.270 nan 0.000 0.446 169 V N 2.736 122.780 119.914 0.217 0.000 2.577 169 V HA 0.581 4.693 4.120 -0.014 0.000 0.303 169 V C -1.536 174.672 176.094 0.189 0.000 1.042 169 V CA -0.600 61.820 62.300 0.200 0.000 0.872 169 V CB 1.969 33.882 31.823 0.150 0.000 0.998 169 V HN 0.730 nan 8.190 nan 0.000 0.423 170 N N 4.226 123.044 118.700 0.197 0.000 2.240 170 N HA 0.405 5.136 4.740 -0.014 0.000 0.302 170 N C -1.489 174.145 175.510 0.206 0.000 1.106 170 N CA -0.331 52.831 53.050 0.187 0.000 0.778 170 N CB 2.048 40.632 38.487 0.163 0.000 1.431 170 N HN 0.879 nan 8.380 nan 0.000 0.479 171 Y N 1.451 121.802 120.300 0.084 0.000 2.319 171 Y HA 0.336 4.871 4.550 -0.026 0.000 0.328 171 Y C -0.982 174.958 175.900 0.066 0.000 1.133 171 Y CA -0.313 57.831 58.100 0.073 0.000 1.265 171 Y CB 0.413 38.907 38.460 0.057 0.000 1.218 171 Y HN 0.519 nan 8.280 nan 0.000 0.508 172 Y N 7.389 127.272 120.300 -0.694 0.000 2.376 172 Y HA 0.614 5.157 4.550 -0.011 0.000 0.340 172 Y C -2.102 173.318 175.900 -0.800 0.000 0.965 172 Y CA -1.244 56.511 58.100 -0.576 0.000 1.078 172 Y CB 1.353 39.645 38.460 -0.279 0.000 1.193 172 Y HN 0.741 nan 8.280 nan 0.000 0.452 173 L N 5.410 125.954 121.223 -1.130 0.000 2.401 173 L HA 0.636 4.967 4.340 -0.014 0.000 0.266 173 L C -1.693 174.688 176.870 -0.814 0.000 0.991 173 L CA -0.386 53.999 54.840 -0.759 0.000 0.818 173 L CB 2.280 44.135 42.059 -0.340 0.000 1.321 173 L HN 0.770 nan 8.230 nan 0.000 0.413 174 E N 3.749 123.691 120.200 -0.430 0.000 2.263 174 E HA 0.522 4.864 4.350 -0.014 0.000 0.268 174 E C -1.504 174.962 176.600 -0.223 0.000 0.884 174 E CA -0.852 55.442 56.400 -0.178 0.000 0.766 174 E CB 1.414 31.190 29.700 0.126 0.000 1.196 174 E HN 0.487 nan 8.360 nan 0.000 0.416 175 R N 2.274 122.588 120.500 -0.310 0.000 2.510 175 R HA 0.421 4.752 4.340 -0.014 0.000 0.294 175 R C -0.963 175.000 176.300 -0.562 0.000 1.056 175 R CA -0.565 55.218 56.100 -0.530 0.000 0.918 175 R CB 1.786 31.956 30.300 -0.216 0.000 1.187 175 R HN 0.661 nan 8.270 nan 0.000 0.437 176 G N 3.639 111.639 108.800 -1.333 0.000 2.343 176 G HA2 0.640 4.591 3.960 -0.014 0.000 0.319 176 G HA3 0.640 4.591 3.960 -0.014 0.000 0.319 176 G C -0.732 173.962 174.900 -0.344 0.000 1.126 176 G CA -0.344 44.245 45.100 -0.852 0.000 0.889 176 G HN 0.436 nan 8.290 nan 0.000 0.457 177 F N -0.346 119.440 119.950 -0.273 0.000 2.686 177 F HA 0.572 5.104 4.527 0.008 0.000 0.311 177 F C -0.838 174.928 175.800 -0.057 0.000 1.128 177 F CA -1.703 56.217 58.000 -0.134 0.000 0.946 177 F CB 1.511 40.462 39.000 -0.081 0.000 1.336 177 F HN 0.223 nan 8.300 nan 0.000 0.457 178 N N 2.346 121.090 118.700 0.073 0.000 2.424 178 N HA 0.271 5.002 4.740 -0.014 0.000 0.271 178 N C 0.318 175.899 175.510 0.118 0.000 0.985 178 N CA -0.531 52.531 53.050 0.019 0.000 0.921 178 N CB 2.050 40.565 38.487 0.047 0.000 1.149 178 N HN 0.693 nan 8.380 nan 0.000 0.492 179 M N -0.292 119.346 119.600 0.063 0.000 2.349 179 M HA -0.022 4.449 4.480 -0.014 0.000 0.266 179 M C 0.250 176.600 176.300 0.083 0.000 1.076 179 M CA 0.772 56.139 55.300 0.112 0.000 1.126 179 M CB -0.344 32.303 32.600 0.079 0.000 1.392 179 M HN 0.382 nan 8.290 nan 0.000 0.440 180 D N 1.546 121.984 120.400 0.063 0.000 2.339 180 D HA 0.047 4.678 4.640 -0.014 0.000 0.256 180 D C 0.130 176.474 176.300 0.073 0.000 1.214 180 D CA 0.119 54.155 54.000 0.060 0.000 0.877 180 D CB 0.914 41.746 40.800 0.053 0.000 1.111 180 D HN 0.043 nan 8.370 nan 0.000 0.478 181 D N 1.315 121.756 120.400 0.069 0.000 2.182 181 D HA -0.191 4.441 4.640 -0.014 0.000 0.201 181 D C 1.834 178.182 176.300 0.079 0.000 0.986 181 D CA 1.120 55.164 54.000 0.073 0.000 0.847 181 D CB 0.059 40.894 40.800 0.058 0.000 0.942 181 D HN 0.382 nan 8.370 nan 0.000 0.467 182 S N -0.265 115.478 115.700 0.072 0.000 2.419 182 S HA -0.095 4.367 4.470 -0.014 0.000 0.233 182 S C 0.838 175.499 174.600 0.102 0.000 1.016 182 S CA 0.364 58.610 58.200 0.076 0.000 0.974 182 S CB 0.016 63.254 63.200 0.063 0.000 0.786 182 S HN 0.091 nan 8.310 nan 0.000 0.492 183 R N 0.561 121.123 120.500 0.103 0.000 2.457 183 R HA 0.431 4.762 4.340 -0.014 0.000 0.284 183 R C -0.529 175.864 176.300 0.154 0.000 1.024 183 R CA -0.147 56.023 56.100 0.117 0.000 1.025 183 R CB 0.426 30.771 30.300 0.074 0.000 1.063 183 R HN 0.274 nan 8.270 nan 0.000 0.493 184 N N -0.128 118.697 118.700 0.208 0.000 2.081 184 N HA -0.006 4.726 4.740 -0.014 0.000 0.230 184 N C -1.174 174.264 175.510 -0.120 0.000 1.351 184 N CA -0.319 52.898 53.050 0.277 0.000 0.840 184 N CB 0.573 39.470 38.487 0.682 0.000 1.189 184 N HN 0.613 nan 8.380 nan 0.000 0.503 185 N N -0.893 117.660 118.700 -0.245 0.000 2.493 185 N HA 0.486 5.218 4.740 -0.014 0.000 0.275 185 N C 0.978 176.301 175.510 -0.310 0.000 1.186 185 N CA -0.085 52.653 53.050 -0.520 0.000 0.978 185 N CB 1.027 39.361 38.487 -0.255 0.000 1.184 185 N HN -0.057 nan 8.380 nan 0.000 0.487 186 G N -1.013 107.644 108.800 -0.239 0.000 2.155 186 G HA2 -0.320 3.631 3.960 -0.014 0.000 0.257 186 G HA3 -0.320 3.631 3.960 -0.014 0.000 0.257 186 G C -0.547 174.124 174.900 -0.381 0.000 0.983 186 G CA 0.061 45.049 45.100 -0.186 0.000 0.676 186 G HN 0.716 nan 8.290 nan 0.000 0.528 187 E N -0.317 119.760 120.200 -0.204 0.000 2.289 187 E HA 0.590 4.932 4.350 -0.014 0.000 0.278 187 E C 0.143 176.702 176.600 -0.069 0.000 1.032 187 E CA -0.049 56.278 56.400 -0.122 0.000 0.854 187 E CB 0.587 30.329 29.700 0.071 0.000 1.046 187 E HN 0.698 nan 8.360 nan 0.000 0.409 188 F N -0.656 118.929 119.950 -0.609 0.000 2.773 188 F HA 0.643 5.167 4.527 -0.005 0.000 0.314 188 F C -1.072 174.025 175.800 -1.171 0.000 1.160 188 F CA -1.030 56.364 58.000 -1.010 0.000 0.920 188 F CB 1.613 40.215 39.000 -0.663 0.000 1.323 188 F HN 0.259 nan 8.300 nan 0.000 0.457 189 S N 0.126 115.036 115.700 -1.317 0.000 2.546 189 S HA 0.808 5.269 4.470 -0.014 0.000 0.272 189 S C -1.664 172.715 174.600 -0.368 0.000 1.140 189 S CA -0.271 57.417 58.200 -0.853 0.000 0.920 189 S CB 1.958 64.656 63.200 -0.838 0.000 1.083 189 S HN 0.922 nan 8.310 nan 0.000 0.476 190 T N 4.094 118.575 114.554 -0.121 0.000 2.991 190 T HA 0.523 4.865 4.350 -0.014 0.000 0.303 190 T C -1.424 173.275 174.700 -0.001 0.000 1.015 190 T CA -0.603 61.509 62.100 0.020 0.000 1.007 190 T CB 1.640 70.613 68.868 0.174 0.000 1.034 190 T HN 0.646 nan 8.240 nan 0.000 0.446 191 Q N 1.776 121.586 119.800 0.016 0.000 2.347 191 Q HA 0.611 4.943 4.340 -0.014 0.000 0.271 191 Q C -1.018 174.988 176.000 0.010 0.000 1.064 191 Q CA -0.856 54.921 55.803 -0.043 0.000 0.800 191 Q CB 2.881 31.634 28.738 0.026 0.000 1.304 191 Q HN 0.601 nan 8.270 nan 0.000 0.438 192 E N 1.373 121.557 120.200 -0.027 0.000 2.429 192 E HA 0.505 4.846 4.350 -0.014 0.000 0.276 192 E C -1.025 175.572 176.600 -0.005 0.000 0.953 192 E CA -0.842 55.561 56.400 0.004 0.000 0.787 192 E CB 2.050 31.752 29.700 0.004 0.000 1.307 192 E HN 0.322 nan 8.360 nan 0.000 0.458 193 I N 1.663 122.249 120.570 0.026 0.000 2.412 193 I HA 0.416 4.577 4.170 -0.014 0.000 0.296 193 I C -0.206 175.911 176.117 0.000 0.000 0.987 193 I CA -0.505 60.828 61.300 0.055 0.000 1.180 193 I CB 1.248 39.294 38.000 0.077 0.000 1.340 193 I HN 0.412 nan 8.210 nan 0.000 0.455 194 R N 3.960 124.467 120.500 0.012 0.000 2.621 194 R HA 0.839 5.170 4.340 -0.014 0.000 0.292 194 R C -0.991 175.253 176.300 -0.093 0.000 0.969 194 R CA -0.798 55.246 56.100 -0.094 0.000 0.887 194 R CB 2.567 32.816 30.300 -0.086 0.000 1.180 194 R HN 0.747 nan 8.270 nan 0.000 0.450 195 A N 2.713 125.372 122.820 -0.269 0.000 2.414 195 A HA 0.757 5.068 4.320 -0.014 0.000 0.306 195 A C -1.681 175.752 177.584 -0.252 0.000 1.054 195 A CA -0.615 51.361 52.037 -0.102 0.000 0.724 195 A CB 1.091 20.103 19.000 0.020 0.000 1.267 195 A HN 0.644 nan 8.150 nan 0.000 0.418 196 Y N 0.246 120.624 120.300 0.131 0.000 2.524 196 Y HA 0.619 5.160 4.550 -0.016 0.000 0.347 196 Y C -0.489 175.494 175.900 0.137 0.000 1.005 196 Y CA -0.858 57.332 58.100 0.151 0.000 1.025 196 Y CB 2.303 40.812 38.460 0.082 0.000 1.275 196 Y HN 0.523 nan 8.280 nan 0.000 0.460 197 L N 5.583 126.982 121.223 0.294 0.000 2.502 197 L HA 0.562 4.893 4.340 -0.014 0.000 0.247 197 L C -2.781 174.195 176.870 0.176 0.000 1.180 197 L CA -2.044 52.918 54.840 0.204 0.000 0.956 197 L CB 0.680 42.822 42.059 0.139 0.000 1.282 197 L HN 0.262 nan 8.230 nan 0.000 0.470 198 P HA 0.164 nan 4.420 nan 0.000 0.271 198 P C -1.000 176.353 177.300 0.088 0.000 1.226 198 P CA 0.358 63.530 63.100 0.119 0.000 0.765 198 P CB 0.655 32.387 31.700 0.054 0.000 0.835 199 L N 3.111 124.389 121.223 0.092 0.000 2.329 199 L HA 0.497 4.829 4.340 -0.014 0.000 0.279 199 L C 0.445 177.351 176.870 0.059 0.000 1.014 199 L CA -0.383 54.495 54.840 0.063 0.000 0.814 199 L CB 1.715 43.813 42.059 0.065 0.000 1.257 199 L HN 0.174 nan 8.230 nan 0.000 0.424 200 T N 4.262 118.838 114.554 0.037 0.000 2.893 200 T HA 0.534 4.875 4.350 -0.014 0.000 0.324 200 T C -0.161 174.559 174.700 0.034 0.000 1.082 200 T CA -0.272 61.843 62.100 0.026 0.000 0.983 200 T CB 0.318 69.189 68.868 0.005 0.000 1.005 200 T HN 0.291 nan 8.240 nan 0.000 0.475 201 L N 3.395 124.655 121.223 0.062 0.000 2.435 201 L HA 0.584 4.916 4.340 -0.014 0.000 0.253 201 L C 1.303 178.244 176.870 0.120 0.000 1.087 201 L CA -0.538 54.348 54.840 0.077 0.000 0.950 201 L CB 0.142 42.243 42.059 0.070 0.000 1.304 201 L HN 0.878 nan 8.230 nan 0.000 0.453 202 G N 2.439 111.273 108.800 0.056 0.000 2.557 202 G HA2 -0.391 3.561 3.960 -0.014 0.000 0.292 202 G HA3 -0.391 3.561 3.960 -0.014 0.000 0.292 202 G C 0.618 175.477 174.900 -0.069 0.000 1.162 202 G CA 0.812 45.930 45.100 0.029 0.000 0.964 202 G HN 0.632 nan 8.290 nan 0.000 0.541 203 N N 0.947 119.534 118.700 -0.188 0.000 2.299 203 N HA 0.177 4.909 4.740 -0.014 0.000 0.187 203 N C 0.275 175.362 175.510 -0.704 0.000 1.099 203 N CA 0.089 52.815 53.050 -0.541 0.000 0.867 203 N CB 0.142 38.104 38.487 -0.875 0.000 0.974 203 N HN 0.587 nan 8.380 nan 0.000 0.477 204 H N 0.295 119.206 119.070 -0.265 0.000 2.548 204 H HA 0.314 4.861 4.556 -0.015 0.000 0.331 204 H C -0.288 174.958 175.328 -0.136 0.000 1.093 204 H CA -0.027 55.930 56.048 -0.152 0.000 1.367 204 H CB 1.207 31.049 29.762 0.133 0.000 1.455 204 H HN -0.036 nan 8.280 nan 0.000 0.519 205 S N 2.388 118.031 115.700 -0.095 0.000 2.454 205 S HA 0.410 4.871 4.470 -0.014 0.000 0.306 205 S C -0.130 174.517 174.600 0.079 0.000 1.100 205 S CA -0.814 57.391 58.200 0.009 0.000 1.087 205 S CB 1.680 64.902 63.200 0.036 0.000 1.019 205 S HN 0.339 nan 8.310 nan 0.000 0.480 206 V N 2.812 122.837 119.914 0.186 0.000 2.525 206 V HA 0.513 4.625 4.120 -0.014 0.000 0.299 206 V C -0.528 175.726 176.094 0.267 0.000 1.034 206 V CA -0.616 61.850 62.300 0.278 0.000 0.863 206 V CB 1.901 33.879 31.823 0.259 0.000 0.999 206 V HN 0.920 nan 8.190 nan 0.000 0.423 207 T N 6.899 121.670 114.554 0.362 0.000 2.991 207 T HA 0.396 4.737 4.350 -0.014 0.000 0.347 207 T C -2.717 172.236 174.700 0.421 0.000 1.122 207 T CA -1.108 61.210 62.100 0.363 0.000 1.062 207 T CB 1.650 70.731 68.868 0.353 0.000 1.043 207 T HN 0.455 nan 8.240 nan 0.000 0.491 208 P HA 0.387 nan 4.420 nan 0.000 0.274 208 P C -1.259 176.202 177.300 0.269 0.000 1.231 208 P CA -0.337 62.887 63.100 0.208 0.000 0.790 208 P CB 0.634 32.408 31.700 0.123 0.000 0.951 209 Y N -2.602 117.740 120.300 0.069 0.000 2.689 209 Y HA 0.773 5.313 4.550 -0.015 0.000 0.333 209 Y C -1.246 174.594 175.900 -0.101 0.000 1.208 209 Y CA -1.081 56.965 58.100 -0.091 0.000 1.055 209 Y CB 0.893 39.205 38.460 -0.246 0.000 1.304 209 Y HN 0.478 nan 8.280 nan 0.000 0.455 210 T N 1.102 115.648 114.554 -0.013 0.000 2.916 210 T HA 0.649 4.990 4.350 -0.014 0.000 0.305 210 T C -1.721 172.940 174.700 -0.066 0.000 1.119 210 T CA -0.937 61.140 62.100 -0.039 0.000 1.008 210 T CB 1.233 70.093 68.868 -0.014 0.000 1.129 210 T HN 0.810 nan 8.240 nan 0.000 0.480 211 R N 3.361 123.815 120.500 -0.076 0.000 2.480 211 R HA 0.601 4.933 4.340 -0.014 0.000 0.306 211 R C -0.755 175.472 176.300 -0.123 0.000 0.958 211 R CA -0.985 55.046 56.100 -0.116 0.000 0.861 211 R CB 1.432 31.644 30.300 -0.147 0.000 1.171 211 R HN 0.447 nan 8.270 nan 0.000 0.445 212 I N 2.334 122.852 120.570 -0.088 0.000 2.355 212 I HA 0.222 4.383 4.170 -0.014 0.000 0.288 212 I C 0.913 176.994 176.117 -0.059 0.000 0.999 212 I CA -0.521 60.730 61.300 -0.082 0.000 1.163 212 I CB 1.223 39.201 38.000 -0.037 0.000 1.316 212 I HN 0.734 nan 8.210 nan 0.000 0.454 213 G N 5.987 114.740 108.800 -0.078 0.000 2.313 213 G HA2 0.306 4.257 3.960 -0.014 0.000 0.250 213 G HA3 0.306 4.257 3.960 -0.014 0.000 0.250 213 G C 0.754 175.643 174.900 -0.017 0.000 1.281 213 G CA -0.182 44.892 45.100 -0.043 0.000 0.917 213 G HN 0.683 nan 8.290 nan 0.000 0.501 214 L N 1.145 122.378 121.223 0.017 0.000 2.286 214 L HA 0.343 4.674 4.340 -0.014 0.000 0.203 214 L C 0.661 177.560 176.870 0.047 0.000 1.068 214 L CA 0.527 55.393 54.840 0.044 0.000 0.811 214 L CB 0.317 42.429 42.059 0.089 0.000 0.989 214 L HN 0.565 nan 8.230 nan 0.000 0.467 215 D N -1.275 119.157 120.400 0.053 0.000 2.720 215 D HA 0.402 5.034 4.640 -0.014 0.000 0.239 215 D C -1.465 174.880 176.300 0.073 0.000 1.218 215 D CA -0.560 53.484 54.000 0.075 0.000 0.748 215 D CB 1.271 42.142 40.800 0.118 0.000 1.387 215 D HN 0.072 nan 8.370 nan 0.000 0.438 216 R N 1.235 121.793 120.500 0.096 0.000 2.634 216 R HA 0.757 5.089 4.340 -0.014 0.000 0.263 216 R C -1.371 175.043 176.300 0.190 0.000 1.060 216 R CA -1.127 55.013 56.100 0.067 0.000 0.898 216 R CB 1.114 31.443 30.300 0.049 0.000 1.253 216 R HN 0.523 nan 8.270 nan 0.000 0.461 217 W N 0.340 121.709 121.300 0.115 0.000 3.213 217 W HA 0.742 5.386 4.660 -0.025 0.000 0.318 217 W C -1.640 174.990 176.519 0.185 0.000 1.248 217 W CA -1.077 56.337 57.345 0.116 0.000 1.187 217 W CB 1.605 31.114 29.460 0.082 0.000 1.403 217 W HN 0.865 nan 8.180 nan 0.000 0.556 218 S N 0.916 116.931 115.700 0.525 0.000 2.549 218 S HA 0.542 5.004 4.470 -0.014 0.000 0.280 218 S C -0.776 174.182 174.600 0.597 0.000 1.109 218 S CA -0.998 57.486 58.200 0.473 0.000 0.905 218 S CB 2.146 65.603 63.200 0.427 0.000 1.081 218 S HN 0.605 nan 8.310 nan 0.000 0.477 219 N N 0.569 119.599 118.700 0.549 0.000 2.592 219 N HA 0.375 5.107 4.740 -0.014 0.000 0.292 219 N C 1.388 177.002 175.510 0.173 0.000 1.260 219 N CA -1.265 52.009 53.050 0.373 0.000 0.910 219 N CB 0.623 39.330 38.487 0.366 0.000 1.257 219 N HN 0.825 nan 8.380 nan 0.000 0.569 220 W N 0.274 121.687 121.300 0.188 0.000 2.284 220 W HA -0.419 4.228 4.660 -0.022 0.000 0.355 220 W C 1.172 177.775 176.519 0.140 0.000 1.501 220 W CA 2.235 59.662 57.345 0.136 0.000 1.448 220 W CB -1.761 27.756 29.460 0.095 0.000 1.045 220 W HN 0.706 nan 8.180 nan 0.000 0.470 221 D N 0.409 120.601 120.400 -0.347 0.000 2.108 221 D HA -0.239 4.392 4.640 -0.014 0.000 0.190 221 D C 1.308 177.598 176.300 -0.018 0.000 0.995 221 D CA 1.704 55.571 54.000 -0.223 0.000 0.834 221 D CB -0.856 39.610 40.800 -0.558 0.000 0.967 221 D HN 0.307 nan 8.370 nan 0.000 0.446 222 W N 1.204 122.357 121.300 -0.244 0.000 1.918 222 W HA -0.029 4.626 4.660 -0.009 0.000 0.355 222 W C 1.555 177.985 176.519 -0.148 0.000 1.368 222 W CA 0.559 57.777 57.345 -0.211 0.000 1.412 222 W CB 0.486 29.838 29.460 -0.181 0.000 1.309 222 W HN 0.318 nan 8.180 nan 0.000 0.667 223 Q N -0.005 119.088 119.800 -1.177 0.000 1.324 223 Q HA -0.272 4.059 4.340 -0.014 0.000 0.270 223 Q C -0.716 174.916 176.000 -0.614 0.000 0.995 223 Q CA 2.116 57.438 55.803 -0.801 0.000 0.940 223 Q CB -1.564 27.017 28.738 -0.262 0.000 2.657 223 Q HN 0.571 nan 8.270 nan 0.000 0.454 224 D N 1.343 121.562 120.400 -0.302 0.000 2.930 224 D HA 0.262 4.894 4.640 -0.014 0.000 0.304 224 D C -0.253 175.967 176.300 -0.133 0.000 1.298 224 D CA 0.513 54.395 54.000 -0.197 0.000 0.949 224 D CB 0.163 40.909 40.800 -0.091 0.000 1.013 224 D HN 0.376 nan 8.370 nan 0.000 0.510 225 D N 0.643 120.939 120.400 -0.173 0.000 4.528 225 D HA -0.311 4.321 4.640 -0.014 0.000 0.253 225 D C 1.020 177.307 176.300 -0.021 0.000 0.519 225 D CA 1.143 55.089 54.000 -0.091 0.000 1.128 225 D CB -0.787 39.971 40.800 -0.070 0.000 0.662 225 D HN 0.446 nan 8.370 nan 0.000 0.364 226 I N 1.873 122.441 120.570 -0.003 0.000 2.749 226 I HA 0.069 4.230 4.170 -0.014 0.000 0.283 226 I C 0.453 176.590 176.117 0.032 0.000 0.993 226 I CA 0.847 62.164 61.300 0.029 0.000 2.393 226 I CB -0.618 37.398 38.000 0.027 0.000 1.549 226 I HN 0.275 nan 8.210 nan 0.000 1.045 227 E N 3.389 123.610 120.200 0.035 0.000 0.991 227 E HA 0.392 4.734 4.350 -0.014 0.000 0.160 227 E C -1.310 175.325 176.600 0.058 0.000 2.310 227 E CA -0.812 55.614 56.400 0.044 0.000 1.355 227 E CB 0.646 30.355 29.700 0.016 0.000 1.014 227 E HN 0.320 nan 8.360 nan 0.000 0.813 228 R N 1.304 121.835 120.500 0.051 0.000 8.715 228 R HA -0.026 4.306 4.340 -0.014 0.000 0.250 228 R C -1.673 174.712 176.300 0.141 0.000 0.805 228 R CA 0.587 56.749 56.100 0.103 0.000 2.124 228 R CB -1.302 29.104 30.300 0.176 0.000 1.136 228 R HN 0.661 nan 8.270 nan 0.000 1.033 229 E N 1.732 122.018 120.200 0.144 0.000 3.446 229 E HA 0.746 5.088 4.350 -0.014 0.000 0.229 229 E C 0.237 176.940 176.600 0.172 0.000 0.740 229 E CA -0.227 56.255 56.400 0.137 0.000 1.531 229 E CB 1.001 30.765 29.700 0.107 0.000 1.891 229 E HN 0.981 nan 8.360 nan 0.000 0.383 230 G N 0.172 109.045 108.800 0.121 0.000 3.715 230 G HA2 0.333 4.284 3.960 -0.014 0.000 0.228 230 G HA3 0.333 4.284 3.960 -0.014 0.000 0.228 230 G C -1.029 173.891 174.900 0.033 0.000 1.825 230 G CA 0.027 45.205 45.100 0.130 0.000 1.134 230 G HN 0.463 nan 8.290 nan 0.000 0.556 231 A N 0.236 123.007 122.820 -0.082 0.000 2.343 231 A HA 0.769 5.080 4.320 -0.014 0.000 0.316 231 A C -0.825 176.494 177.584 -0.441 0.000 1.104 231 A CA -0.507 51.413 52.037 -0.195 0.000 0.768 231 A CB 1.685 20.571 19.000 -0.190 0.000 1.213 231 A HN 0.109 nan 8.150 nan 0.000 0.456 232 D N 0.766 120.954 120.400 -0.354 0.000 2.253 232 D HA 0.604 5.236 4.640 -0.014 0.000 0.249 232 D C -1.033 174.957 176.300 -0.517 0.000 1.049 232 D CA 0.272 54.040 54.000 -0.387 0.000 0.929 232 D CB 0.742 41.456 40.800 -0.143 0.000 1.176 232 D HN 0.253 nan 8.370 nan 0.000 0.437 233 F N 1.466 121.316 119.950 -0.167 0.000 2.458 233 F HA 0.355 4.874 4.527 -0.014 0.000 0.330 233 F C 0.931 176.484 175.800 -0.410 0.000 1.082 233 F CA -0.854 56.976 58.000 -0.283 0.000 0.995 233 F CB 1.058 39.907 39.000 -0.251 0.000 1.170 233 F HN 0.053 nan 8.300 nan 0.000 0.478 234 N N 1.733 120.109 118.700 -0.540 0.000 2.443 234 N HA 0.600 5.331 4.740 -0.014 0.000 0.293 234 N C -1.121 173.891 175.510 -0.830 0.000 1.159 234 N CA -0.784 51.818 53.050 -0.746 0.000 0.904 234 N CB 2.149 40.012 38.487 -1.040 0.000 1.214 234 N HN 0.616 nan 8.380 nan 0.000 0.513 235 R N 0.252 120.462 120.500 -0.483 0.000 2.584 235 R HA 0.550 4.882 4.340 -0.014 0.000 0.276 235 R C -2.064 174.206 176.300 -0.050 0.000 1.046 235 R CA -0.548 55.419 56.100 -0.220 0.000 0.906 235 R CB 1.090 31.278 30.300 -0.187 0.000 1.215 235 R HN 0.287 nan 8.270 nan 0.000 0.449 236 V N 2.849 122.832 119.914 0.116 0.000 2.680 236 V HA 0.891 5.002 4.120 -0.014 0.000 0.309 236 V C 0.130 176.123 176.094 -0.167 0.000 1.052 236 V CA -0.219 62.096 62.300 0.024 0.000 0.908 236 V CB 1.899 33.860 31.823 0.231 0.000 1.001 236 V HN 0.979 nan 8.190 nan 0.000 0.431 237 G N 2.450 110.895 108.800 -0.592 0.000 2.687 237 G HA2 0.733 4.684 3.960 -0.014 0.000 0.291 237 G HA3 0.733 4.684 3.960 -0.014 0.000 0.291 237 G C -2.280 172.269 174.900 -0.585 0.000 1.420 237 G CA -0.669 43.986 45.100 -0.742 0.000 0.796 237 G HN 0.743 nan 8.290 nan 0.000 0.485 238 L N -0.083 121.078 121.223 -0.103 0.000 2.562 238 L HA 0.759 5.090 4.340 -0.014 0.000 0.266 238 L C -1.982 175.145 176.870 0.429 0.000 0.949 238 L CA -0.844 54.113 54.840 0.195 0.000 0.879 238 L CB 1.725 43.897 42.059 0.188 0.000 1.278 238 L HN 0.562 nan 8.230 nan 0.000 0.404 239 F N 5.592 125.782 119.950 0.401 0.000 2.427 239 F HA 0.579 5.097 4.527 -0.014 0.000 0.346 239 F C -1.568 174.424 175.800 0.319 0.000 1.120 239 F CA -0.438 57.773 58.000 0.352 0.000 1.033 239 F CB 1.119 40.297 39.000 0.298 0.000 1.126 239 F HN 0.593 nan 8.300 nan 0.000 0.462 240 Y N 5.221 125.300 120.300 -0.370 0.000 2.376 240 Y HA 0.716 5.257 4.550 -0.015 0.000 0.340 240 Y C -0.535 175.157 175.900 -0.347 0.000 0.965 240 Y CA -0.801 57.205 58.100 -0.158 0.000 1.078 240 Y CB 1.715 40.156 38.460 -0.032 0.000 1.193 240 Y HN 0.753 nan 8.280 nan 0.000 0.452 241 G N 4.202 112.516 108.800 -0.809 0.000 2.482 241 G HA2 0.447 4.399 3.960 -0.014 0.000 0.317 241 G HA3 0.447 4.399 3.960 -0.014 0.000 0.317 241 G C -2.660 171.847 174.900 -0.654 0.000 1.241 241 G CA -0.711 44.092 45.100 -0.495 0.000 0.967 241 G HN 0.620 nan 8.290 nan 0.000 0.482 242 Y N 1.274 121.307 120.300 -0.444 0.000 2.386 242 Y HA 0.486 5.027 4.550 -0.015 0.000 0.334 242 Y C -1.332 174.341 175.900 -0.379 0.000 1.002 242 Y CA -1.111 56.718 58.100 -0.451 0.000 1.068 242 Y CB 2.407 40.615 38.460 -0.420 0.000 1.203 242 Y HN 0.502 nan 8.280 nan 0.000 0.443 243 D N 4.730 124.602 120.400 -0.880 0.000 2.303 243 D HA 0.178 4.810 4.640 -0.014 0.000 0.236 243 D C -0.242 175.755 176.300 -0.506 0.000 1.068 243 D CA -0.207 53.519 54.000 -0.457 0.000 0.830 243 D CB 0.652 41.263 40.800 -0.315 0.000 1.109 243 D HN 0.530 nan 8.370 nan 0.000 0.496 244 F N 1.927 121.905 119.950 0.045 0.000 2.780 244 F HA 0.024 4.542 4.527 -0.014 0.000 0.299 244 F C 1.518 177.362 175.800 0.074 0.000 1.146 244 F CA 0.035 58.131 58.000 0.160 0.000 1.428 244 F CB 0.212 39.336 39.000 0.208 0.000 1.115 244 F HN 0.321 nan 8.300 nan 0.000 0.583 245 Q N -0.168 119.722 119.800 0.150 0.000 2.385 245 Q HA -0.253 4.079 4.340 -0.014 0.000 0.215 245 Q C 0.033 176.109 176.000 0.126 0.000 0.671 245 Q CA 1.213 57.070 55.803 0.090 0.000 1.335 245 Q CB -2.644 26.127 28.738 0.055 0.000 1.425 245 Q HN 0.673 nan 8.270 nan 0.000 0.781 246 N N -1.310 117.502 118.700 0.186 0.000 2.235 246 N HA 0.416 5.148 4.740 -0.014 0.000 0.231 246 N C 1.093 176.727 175.510 0.206 0.000 1.177 246 N CA 0.856 54.014 53.050 0.180 0.000 0.874 246 N CB 0.999 39.596 38.487 0.185 0.000 1.097 246 N HN 0.320 nan 8.380 nan 0.000 0.518 247 G N -0.231 108.658 108.800 0.148 0.000 2.279 247 G HA2 -0.244 3.708 3.960 -0.014 0.000 0.223 247 G HA3 -0.244 3.708 3.960 -0.014 0.000 0.223 247 G C -0.397 174.587 174.900 0.139 0.000 1.015 247 G CA 0.091 45.206 45.100 0.025 0.000 0.621 247 G HN 0.410 nan 8.290 nan 0.000 0.506 248 L N 2.755 124.189 121.223 0.351 0.000 2.349 248 L HA 0.730 5.061 4.340 -0.014 0.000 0.275 248 L C 0.495 177.633 176.870 0.448 0.000 1.115 248 L CA 0.377 55.459 54.840 0.404 0.000 0.820 248 L CB 1.434 43.655 42.059 0.271 0.000 1.135 248 L HN 0.877 nan 8.230 nan 0.000 0.445 249 S N 4.076 120.011 115.700 0.391 0.000 2.564 249 S HA 0.876 5.338 4.470 -0.014 0.000 0.274 249 S C -0.769 174.042 174.600 0.351 0.000 1.124 249 S CA -0.348 58.075 58.200 0.371 0.000 0.869 249 S CB 1.487 64.800 63.200 0.189 0.000 1.105 249 S HN 0.929 nan 8.310 nan 0.000 0.472 250 V N -0.781 119.335 119.914 0.338 0.000 2.914 250 V HA 1.013 5.125 4.120 -0.014 0.000 0.314 250 V C -0.364 175.827 176.094 0.163 0.000 1.084 250 V CA -0.490 61.974 62.300 0.273 0.000 0.963 250 V CB 1.302 33.319 31.823 0.323 0.000 1.025 250 V HN 1.471 nan 8.190 nan 0.000 0.432 251 S N 2.883 118.658 115.700 0.126 0.000 2.549 251 S HA 0.887 5.348 4.470 -0.014 0.000 0.280 251 S C -1.173 173.409 174.600 -0.029 0.000 1.109 251 S CA -0.811 57.357 58.200 -0.053 0.000 0.905 251 S CB 1.731 64.931 63.200 0.000 0.000 1.081 251 S HN 0.944 nan 8.310 nan 0.000 0.477 252 L N 1.428 122.567 121.223 -0.140 0.000 2.436 252 L HA 0.676 5.007 4.340 -0.014 0.000 0.268 252 L C -0.557 176.272 176.870 -0.068 0.000 0.974 252 L CA -0.375 54.472 54.840 0.012 0.000 0.826 252 L CB 2.176 44.315 42.059 0.133 0.000 1.291 252 L HN 0.881 nan 8.230 nan 0.000 0.406 253 E N 2.107 122.363 120.200 0.093 0.000 2.340 253 E HA 0.479 4.821 4.350 -0.014 0.000 0.273 253 E C -2.142 174.648 176.600 0.317 0.000 0.891 253 E CA -0.642 55.882 56.400 0.207 0.000 0.757 253 E CB 2.974 32.858 29.700 0.307 0.000 1.231 253 E HN 0.479 nan 8.360 nan 0.000 0.439 254 Y N 2.001 122.431 120.300 0.217 0.000 2.433 254 Y HA 0.681 5.224 4.550 -0.013 0.000 0.337 254 Y C -1.842 174.195 175.900 0.229 0.000 1.026 254 Y CA -0.440 57.790 58.100 0.217 0.000 1.037 254 Y CB 1.841 40.397 38.460 0.159 0.000 1.245 254 Y HN 0.617 nan 8.280 nan 0.000 0.443 255 A N 5.783 128.140 122.820 -0.772 0.000 2.515 255 A HA 0.716 5.027 4.320 -0.014 0.000 0.298 255 A C -2.449 174.894 177.584 -0.402 0.000 1.059 255 A CA -0.619 51.163 52.037 -0.426 0.000 0.698 255 A CB 1.098 20.062 19.000 -0.060 0.000 1.289 255 A HN 0.791 nan 8.150 nan 0.000 0.404 256 F N 1.113 120.941 119.950 -0.202 0.000 2.507 256 F HA 0.666 5.185 4.527 -0.012 0.000 0.325 256 F C -0.130 175.802 175.800 0.221 0.000 1.116 256 F CA -0.218 57.784 58.000 0.004 0.000 0.930 256 F CB 1.401 40.473 39.000 0.120 0.000 1.146 256 F HN 0.695 nan 8.300 nan 0.000 0.447 257 E N 6.786 126.675 120.200 -0.518 0.000 2.234 257 E HA 0.410 4.751 4.350 -0.014 0.000 0.266 257 E C -1.799 174.573 176.600 -0.380 0.000 0.877 257 E CA -0.762 55.444 56.400 -0.323 0.000 0.758 257 E CB 1.521 31.161 29.700 -0.101 0.000 1.170 257 E HN 0.689 nan 8.360 nan 0.000 0.415 258 W N 2.486 123.577 121.300 -0.348 0.000 3.017 258 W HA 0.422 5.076 4.660 -0.009 0.000 0.341 258 W C -1.399 175.277 176.519 0.261 0.000 1.180 258 W CA -1.057 56.239 57.345 -0.080 0.000 1.097 258 W CB 0.748 30.151 29.460 -0.094 0.000 1.468 258 W HN 0.357 nan 8.180 nan 0.000 0.584 259 Q N 2.283 122.313 119.800 0.383 0.000 2.372 259 Q HA 0.082 4.413 4.340 -0.014 0.000 0.259 259 Q C 0.734 176.808 176.000 0.123 0.000 0.993 259 Q CA -0.348 55.538 55.803 0.139 0.000 0.854 259 Q CB 1.196 30.037 28.738 0.172 0.000 1.231 259 Q HN 0.644 nan 8.270 nan 0.000 0.462 260 D N 2.783 123.161 120.400 -0.037 0.000 2.392 260 D HA -0.073 4.559 4.640 -0.014 0.000 0.228 260 D C 0.454 176.802 176.300 0.080 0.000 1.003 260 D CA 0.214 54.276 54.000 0.103 0.000 0.917 260 D CB -0.105 40.716 40.800 0.035 0.000 0.890 260 D HN 0.507 nan 8.370 nan 0.000 0.532 261 A N 1.603 124.436 122.820 0.022 0.000 2.521 261 A HA 0.088 4.399 4.320 -0.014 0.000 0.237 261 A C 0.397 178.014 177.584 0.055 0.000 1.087 261 A CA 0.245 52.291 52.037 0.016 0.000 0.777 261 A CB 0.163 19.154 19.000 -0.015 0.000 1.035 261 A HN 0.364 nan 8.150 nan 0.000 0.510 262 D N 0.061 120.484 120.400 0.039 0.000 2.252 262 D HA 0.671 5.303 4.640 -0.014 0.000 0.245 262 D C -0.033 176.288 176.300 0.036 0.000 1.009 262 D CA -0.297 53.729 54.000 0.043 0.000 0.870 262 D CB 2.449 43.270 40.800 0.035 0.000 1.251 262 D HN 0.751 nan 8.370 nan 0.000 0.460 263 E N 0.104 120.326 120.200 0.036 0.000 0.925 263 E HA 0.130 4.471 4.350 -0.014 0.000 0.160 263 E C -0.329 176.286 176.600 0.026 0.000 2.480 263 E CA -0.322 56.095 56.400 0.029 0.000 1.499 263 E CB -0.553 29.164 29.700 0.028 0.000 0.625 263 E HN 0.453 nan 8.360 nan 0.000 0.871 264 G N 0.436 109.247 108.800 0.018 0.000 2.928 264 G HA2 0.216 4.168 3.960 -0.014 0.000 0.163 264 G HA3 0.216 4.168 3.960 -0.014 0.000 0.163 264 G C -0.100 174.806 174.900 0.011 0.000 1.573 264 G CA 0.313 45.419 45.100 0.010 0.000 1.084 264 G HN 0.436 nan 8.290 nan 0.000 0.569 265 D N -0.573 119.819 120.400 -0.013 0.000 2.414 265 D HA 0.451 5.082 4.640 -0.014 0.000 0.251 265 D C 0.286 176.580 176.300 -0.009 0.000 1.252 265 D CA 0.866 54.856 54.000 -0.016 0.000 0.999 265 D CB 1.301 42.062 40.800 -0.066 0.000 1.093 265 D HN 0.470 nan 8.370 nan 0.000 0.515 266 S N -0.357 115.349 115.700 0.009 0.000 2.595 266 S HA 0.198 4.660 4.470 -0.014 0.000 0.270 266 S C -1.517 173.106 174.600 0.037 0.000 1.145 266 S CA -1.083 57.136 58.200 0.033 0.000 0.825 266 S CB 1.446 64.702 63.200 0.093 0.000 1.107 266 S HN 0.174 nan 8.310 nan 0.000 0.461 267 D N 1.407 121.825 120.400 0.030 0.000 2.443 267 D HA 0.463 5.095 4.640 -0.014 0.000 0.239 267 D C -0.075 176.155 176.300 -0.117 0.000 1.136 267 D CA 0.478 54.422 54.000 -0.093 0.000 0.879 267 D CB 0.511 41.214 40.800 -0.161 0.000 1.195 267 D HN 0.461 nan 8.370 nan 0.000 0.443 268 K N 0.718 120.950 120.400 -0.280 0.000 2.306 268 K HA 0.674 4.986 4.320 -0.014 0.000 0.236 268 K C -0.853 175.345 176.600 -0.670 0.000 1.013 268 K CA -0.664 55.477 56.287 -0.243 0.000 0.857 268 K CB 1.458 33.996 32.500 0.063 0.000 1.214 268 K HN 0.238 nan 8.250 nan 0.000 0.449 269 F N 0.527 120.315 119.950 -0.270 0.000 2.569 269 F HA 0.355 4.875 4.527 -0.012 0.000 0.312 269 F C -0.108 175.445 175.800 -0.411 0.000 1.109 269 F CA -0.815 57.001 58.000 -0.308 0.000 0.919 269 F CB 1.725 40.522 39.000 -0.338 0.000 1.211 269 F HN 0.309 nan 8.300 nan 0.000 0.446 270 H N 2.204 121.212 119.070 -0.105 0.000 2.524 270 H HA 0.448 4.996 4.556 -0.013 0.000 0.353 270 H C -1.527 173.605 175.328 -0.327 0.000 1.136 270 H CA -0.789 55.257 56.048 -0.004 0.000 1.193 270 H CB 2.360 32.243 29.762 0.202 0.000 1.558 270 H HN 0.567 nan 8.280 nan 0.000 0.515 271 Y N 0.161 120.507 120.300 0.078 0.000 2.406 271 Y HA 0.547 5.089 4.550 -0.014 0.000 0.340 271 Y C -0.191 175.755 175.900 0.077 0.000 0.975 271 Y CA -0.766 57.371 58.100 0.061 0.000 1.056 271 Y CB 2.163 40.627 38.460 0.008 0.000 1.210 271 Y HN 0.743 nan 8.280 nan 0.000 0.448 272 A N 1.500 124.482 122.820 0.270 0.000 2.539 272 A HA 0.974 5.285 4.320 -0.014 0.000 0.296 272 A C -0.726 176.986 177.584 0.214 0.000 1.073 272 A CA -0.413 51.797 52.037 0.289 0.000 0.700 272 A CB 1.763 20.955 19.000 0.320 0.000 1.296 272 A HN 1.026 nan 8.150 nan 0.000 0.405 273 G N -0.577 108.352 108.800 0.216 0.000 2.759 273 G HA2 0.612 4.563 3.960 -0.014 0.000 0.297 273 G HA3 0.612 4.563 3.960 -0.014 0.000 0.297 273 G C -1.847 173.169 174.900 0.192 0.000 1.434 273 G CA -0.370 44.844 45.100 0.191 0.000 0.980 273 G HN 1.180 nan 8.290 nan 0.000 0.531 274 V N 0.399 120.438 119.914 0.208 0.000 2.656 274 V HA 0.932 5.044 4.120 -0.014 0.000 0.307 274 V C 0.514 176.732 176.094 0.207 0.000 1.051 274 V CA -0.117 62.297 62.300 0.191 0.000 0.893 274 V CB 1.862 33.797 31.823 0.186 0.000 0.999 274 V HN 1.229 nan 8.190 nan 0.000 0.426 275 G N 1.747 110.663 108.800 0.194 0.000 2.563 275 G HA2 0.697 4.649 3.960 -0.014 0.000 0.302 275 G HA3 0.697 4.649 3.960 -0.014 0.000 0.302 275 G C -1.920 173.109 174.900 0.214 0.000 1.301 275 G CA -0.751 44.485 45.100 0.225 0.000 0.965 275 G HN 0.702 nan 8.290 nan 0.000 0.480 276 V N 1.325 121.369 119.914 0.217 0.000 2.760 276 V HA 0.705 4.817 4.120 -0.014 0.000 0.309 276 V C -1.287 174.943 176.094 0.228 0.000 1.077 276 V CA -1.080 61.343 62.300 0.206 0.000 0.910 276 V CB 1.982 33.892 31.823 0.146 0.000 1.008 276 V HN 0.803 nan 8.190 nan 0.000 0.424 277 N N 4.636 123.492 118.700 0.260 0.000 2.296 277 N HA 0.374 5.105 4.740 -0.014 0.000 0.294 277 N C -2.183 173.514 175.510 0.312 0.000 1.033 277 N CA -0.304 52.918 53.050 0.286 0.000 0.839 277 N CB 2.219 40.897 38.487 0.318 0.000 1.395 277 N HN 0.781 nan 8.380 nan 0.000 0.479 278 Y N 2.030 122.441 120.300 0.184 0.000 2.341 278 Y HA 0.335 4.876 4.550 -0.014 0.000 0.338 278 Y C -0.554 175.558 175.900 0.354 0.000 0.965 278 Y CA -0.510 57.714 58.100 0.207 0.000 1.108 278 Y CB 1.297 39.826 38.460 0.115 0.000 1.180 278 Y HN 0.440 nan 8.280 nan 0.000 0.458 279 S N 7.651 123.144 115.700 -0.345 0.000 2.456 279 S HA 0.722 5.184 4.470 -0.014 0.000 0.316 279 S C -1.154 173.325 174.600 -0.202 0.000 1.089 279 S CA -0.381 57.739 58.200 -0.133 0.000 1.101 279 S CB -0.049 63.111 63.200 -0.065 0.000 0.995 279 S HN 0.618 nan 8.310 nan 0.000 0.468 280 F N 0.000 119.842 119.950 -0.179 0.000 2.286 280 F HA 0.000 4.518 4.527 -0.014 0.000 0.279 280 F CA 0.000 57.996 58.000 -0.007 0.000 1.383 280 F CB 0.000 39.049 39.000 0.082 0.000 1.145 280 F HN 0.000 nan 8.300 nan 0.000 0.574