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 1hix_1_A DATA FIRST_RESID 4 DATA SEQUENCE ITTNQTGTNN GYYYSFWTDG GGSVSMNLAS GGSYGTSWTN CGNFVAGKGW DATA SEQUENCE ANGARRTVNY SGSFNPSGNA YLTLYGWTAN PLVEYYIVDN WGTYRPTGTY DATA SEQUENCE KGTVTSDGGT YDVYQTTRVN APSVEGTKTF NQYWSVRQSK RTGGSITAGN DATA SEQUENCE HFDAWARYGM PLGSFNYYMI MATEGYQSSG SSSIS 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 175.868 176.117 -0.415 0.000 1.063 4 I CA 0.000 61.142 61.300 -0.264 0.000 1.566 4 I CB 0.000 37.865 38.000 -0.225 0.000 1.214 5 T N 1.099 115.474 114.554 -0.299 0.000 3.253 5 T HA 0.235 4.583 4.350 -0.003 0.000 0.299 5 T C -0.015 174.686 174.700 0.000 0.000 0.927 5 T CA 0.760 62.719 62.100 -0.234 0.000 0.926 5 T CB 0.068 68.864 68.868 -0.120 0.000 1.183 5 T HN 0.973 nan 8.240 nan 0.000 0.557 6 T N -0.197 114.389 114.554 0.054 0.000 2.893 6 T HA 0.499 4.848 4.350 -0.003 0.000 0.293 6 T C -0.512 174.367 174.700 0.298 0.000 1.027 6 T CA -0.857 61.345 62.100 0.170 0.000 0.988 6 T CB 1.125 70.041 68.868 0.079 0.000 1.043 6 T HN 0.120 nan 8.240 nan 0.000 0.461 7 N N 2.916 121.769 118.700 0.256 0.000 2.293 7 N HA 0.229 4.967 4.740 -0.003 0.000 0.253 7 N C -0.019 175.618 175.510 0.211 0.000 1.248 7 N CA 0.230 53.429 53.050 0.249 0.000 0.845 7 N CB 0.227 38.820 38.487 0.176 0.000 1.073 7 N HN 0.805 nan 8.380 nan 0.000 0.464 8 Q N -0.278 119.646 119.800 0.207 0.000 3.011 8 Q HA 0.377 4.715 4.340 -0.003 0.000 0.299 8 Q C -1.850 174.123 176.000 -0.045 0.000 0.891 8 Q CA -1.037 54.819 55.803 0.088 0.000 0.792 8 Q CB 1.106 29.907 28.738 0.104 0.000 1.601 8 Q HN 0.343 nan 8.270 nan 0.000 0.462 9 T N -0.673 113.750 114.554 -0.218 0.000 2.903 9 T HA 0.913 5.261 4.350 -0.003 0.000 0.299 9 T C -0.669 173.590 174.700 -0.735 0.000 1.093 9 T CA 0.132 61.926 62.100 -0.510 0.000 1.002 9 T CB 1.837 70.588 68.868 -0.195 0.000 1.127 9 T HN 1.046 nan 8.240 nan 0.000 0.488 10 G N 0.896 108.968 108.800 -1.213 0.000 2.325 10 G HA2 0.519 4.477 3.960 -0.003 0.000 0.295 10 G HA3 0.519 4.477 3.960 -0.003 0.000 0.295 10 G C -1.033 173.538 174.900 -0.548 0.000 1.274 10 G CA -0.111 44.562 45.100 -0.710 0.000 0.857 10 G HN 0.943 nan 8.290 nan 0.000 0.499 11 T N -1.281 113.271 114.554 -0.003 0.000 2.856 11 T HA 0.723 5.072 4.350 -0.003 0.000 0.283 11 T C -0.674 174.212 174.700 0.311 0.000 1.008 11 T CA -0.807 61.401 62.100 0.180 0.000 0.997 11 T CB 2.089 71.026 68.868 0.115 0.000 0.992 11 T HN 0.841 nan 8.240 nan 0.000 0.454 12 N N 2.396 121.251 118.700 0.258 0.000 2.454 12 N HA 0.196 4.934 4.740 -0.003 0.000 0.291 12 N C -0.374 175.201 175.510 0.109 0.000 1.079 12 N CA -0.422 52.681 53.050 0.089 0.000 0.893 12 N CB 1.235 39.624 38.487 -0.164 0.000 1.512 12 N HN 0.935 nan 8.380 nan 0.000 0.497 13 N N 2.483 121.236 118.700 0.088 0.000 2.714 13 N HA -0.213 4.526 4.740 -0.003 0.000 0.250 13 N C 0.632 176.271 175.510 0.215 0.000 1.117 13 N CA 1.180 54.300 53.050 0.117 0.000 0.719 13 N CB -0.920 37.615 38.487 0.079 0.000 1.081 13 N HN 1.006 nan 8.380 nan 0.000 0.557 14 G N -1.543 107.354 108.800 0.163 0.000 2.176 14 G HA2 -0.335 3.624 3.960 -0.003 0.000 0.253 14 G HA3 -0.335 3.624 3.960 -0.003 0.000 0.253 14 G C -0.330 174.557 174.900 -0.021 0.000 0.979 14 G CA 0.502 45.655 45.100 0.088 0.000 0.641 14 G HN 0.450 nan 8.290 nan 0.000 0.530 15 Y N -0.349 119.948 120.300 -0.005 0.000 2.377 15 Y HA 0.608 5.156 4.550 -0.003 0.000 0.339 15 Y C 0.561 176.476 175.900 0.026 0.000 1.011 15 Y CA -1.452 56.608 58.100 -0.068 0.000 1.093 15 Y CB 0.980 39.374 38.460 -0.109 0.000 1.201 15 Y HN 0.258 nan 8.280 nan 0.000 0.455 16 Y N 4.678 124.956 120.300 -0.037 0.000 2.511 16 Y HA 0.235 4.784 4.550 -0.003 0.000 0.347 16 Y C -0.817 175.156 175.900 0.121 0.000 1.257 16 Y CA -0.300 57.811 58.100 0.019 0.000 1.469 16 Y CB 0.272 38.731 38.460 -0.003 0.000 1.353 16 Y HN 0.539 nan 8.280 nan 0.000 0.617 17 Y N 0.988 120.803 120.300 -0.808 0.000 2.581 17 Y HA 0.618 5.167 4.550 -0.002 0.000 0.337 17 Y C -1.497 173.939 175.900 -0.773 0.000 1.108 17 Y CA -1.158 56.623 58.100 -0.532 0.000 1.033 17 Y CB 1.202 39.497 38.460 -0.275 0.000 1.318 17 Y HN 0.599 nan 8.280 nan 0.000 0.459 18 S N 2.952 118.492 115.700 -0.267 0.000 2.546 18 S HA 0.741 5.209 4.470 -0.003 0.000 0.272 18 S C -2.359 172.320 174.600 0.131 0.000 1.140 18 S CA -0.487 57.593 58.200 -0.199 0.000 0.920 18 S CB 1.052 64.110 63.200 -0.236 0.000 1.083 18 S HN 0.824 nan 8.310 nan 0.000 0.476 19 F N 4.711 124.685 119.950 0.041 0.000 2.547 19 F HA 0.818 5.343 4.527 -0.003 0.000 0.316 19 F C -1.541 174.392 175.800 0.221 0.000 1.121 19 F CA -0.555 57.528 58.000 0.138 0.000 0.911 19 F CB 1.439 40.516 39.000 0.129 0.000 1.179 19 F HN 0.785 nan 8.300 nan 0.000 0.443 20 W N 6.093 126.938 121.300 -0.758 0.000 3.274 20 W HA 0.575 5.234 4.660 -0.002 0.000 0.327 20 W C -1.860 174.291 176.519 -0.612 0.000 1.172 20 W CA -0.526 56.507 57.345 -0.521 0.000 1.217 20 W CB 1.948 31.289 29.460 -0.198 0.000 1.376 20 W HN 0.734 nan 8.180 nan 0.000 0.507 21 T N 3.246 116.919 114.554 -1.469 0.000 2.894 21 T HA 0.190 4.538 4.350 -0.003 0.000 0.309 21 T C -0.212 173.583 174.700 -1.509 0.000 1.208 21 T CA -0.290 61.042 62.100 -1.280 0.000 1.016 21 T CB 1.279 69.795 68.868 -0.586 0.000 1.192 21 T HN 0.542 nan 8.240 nan 0.000 0.491 22 D N 1.149 120.922 120.400 -1.045 0.000 2.336 22 D HA 0.261 4.900 4.640 -0.003 0.000 0.228 22 D C 1.437 177.579 176.300 -0.264 0.000 1.120 22 D CA 0.696 54.374 54.000 -0.538 0.000 0.839 22 D CB -0.303 40.364 40.800 -0.221 0.000 0.932 22 D HN 1.149 nan 8.370 nan 0.000 0.509 23 G N -0.317 108.320 108.800 -0.272 0.000 2.268 23 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.240 23 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.240 23 G C 0.764 175.603 174.900 -0.103 0.000 1.010 23 G CA -0.005 45.009 45.100 -0.143 0.000 0.618 23 G HN 0.786 nan 8.290 nan 0.000 0.516 24 G N 0.620 109.351 108.800 -0.115 0.000 2.414 24 G HA2 0.544 4.502 3.960 -0.003 0.000 0.236 24 G HA3 0.544 4.502 3.960 -0.003 0.000 0.236 24 G C 1.504 176.374 174.900 -0.050 0.000 1.293 24 G CA 1.584 46.636 45.100 -0.080 0.000 0.869 24 G HN 1.915 nan 8.290 nan 0.000 0.556 25 G N 1.183 109.967 108.800 -0.027 0.000 2.578 25 G HA2 -0.033 3.925 3.960 -0.003 0.000 0.313 25 G HA3 -0.033 3.925 3.960 -0.003 0.000 0.313 25 G C 0.378 175.276 174.900 -0.003 0.000 1.324 25 G CA 0.661 45.760 45.100 -0.002 0.000 0.955 25 G HN 1.923 nan 8.290 nan 0.000 0.541 26 S N -1.131 114.579 115.700 0.016 0.000 2.519 26 S HA 0.693 5.161 4.470 -0.003 0.000 0.309 26 S C -0.646 173.966 174.600 0.020 0.000 1.100 26 S CA -0.460 57.745 58.200 0.007 0.000 1.059 26 S CB 2.346 65.544 63.200 -0.003 0.000 1.008 26 S HN 1.316 nan 8.310 nan 0.000 0.478 27 V N 2.427 122.340 119.914 -0.001 0.000 2.623 27 V HA 0.801 4.919 4.120 -0.003 0.000 0.304 27 V C -0.291 175.797 176.094 -0.010 0.000 1.054 27 V CA -0.592 61.687 62.300 -0.034 0.000 0.882 27 V CB 1.839 33.557 31.823 -0.176 0.000 1.002 27 V HN 1.077 nan 8.190 nan 0.000 0.424 28 S N 4.822 120.486 115.700 -0.059 0.000 2.570 28 S HA 0.893 5.362 4.470 -0.003 0.000 0.286 28 S C -0.871 173.637 174.600 -0.154 0.000 1.099 28 S CA -0.756 57.339 58.200 -0.175 0.000 0.913 28 S CB 2.259 65.388 63.200 -0.117 0.000 1.085 28 S HN 0.822 nan 8.310 nan 0.000 0.480 29 M N 2.968 122.379 119.600 -0.315 0.000 2.259 29 M HA 0.488 4.966 4.480 -0.003 0.000 0.304 29 M C -1.466 174.764 176.300 -0.117 0.000 1.019 29 M CA -0.476 54.744 55.300 -0.134 0.000 0.922 29 M CB 1.523 34.009 32.600 -0.190 0.000 1.600 29 M HN 0.855 nan 8.290 nan 0.000 0.433 30 N N 4.709 123.405 118.700 -0.007 0.000 2.419 30 N HA 0.392 5.130 4.740 -0.003 0.000 0.264 30 N C -1.729 173.767 175.510 -0.023 0.000 1.031 30 N CA -0.183 52.849 53.050 -0.030 0.000 0.951 30 N CB 0.760 39.244 38.487 -0.004 0.000 1.101 30 N HN 0.759 nan 8.380 nan 0.000 0.488 31 L N 2.851 124.008 121.223 -0.111 0.000 2.255 31 L HA 0.592 4.930 4.340 -0.003 0.000 0.289 31 L C 0.448 177.261 176.870 -0.094 0.000 1.046 31 L CA -0.535 54.214 54.840 -0.151 0.000 0.816 31 L CB 0.735 42.593 42.059 -0.336 0.000 1.197 31 L HN 0.607 nan 8.230 nan 0.000 0.427 32 A N 2.415 125.206 122.820 -0.048 0.000 2.468 32 A HA 0.725 5.043 4.320 -0.003 0.000 0.277 32 A C 0.109 177.664 177.584 -0.047 0.000 1.203 32 A CA -0.459 51.553 52.037 -0.043 0.000 0.932 32 A CB 0.940 19.922 19.000 -0.030 0.000 1.438 32 A HN 0.624 nan 8.150 nan 0.000 0.468 33 S N -0.570 115.107 115.700 -0.038 0.000 2.558 33 S HA 0.427 4.895 4.470 -0.003 0.000 0.288 33 S C 1.104 175.669 174.600 -0.058 0.000 1.318 33 S CA 0.339 58.521 58.200 -0.031 0.000 1.056 33 S CB -0.264 62.925 63.200 -0.019 0.000 0.853 33 S HN 2.628 nan 8.310 nan 0.000 0.505 34 G N 3.271 112.048 108.800 -0.039 0.000 2.629 34 G HA2 -0.261 3.698 3.960 -0.003 0.000 0.313 34 G HA3 -0.261 3.698 3.960 -0.003 0.000 0.313 34 G C 0.805 175.465 174.900 -0.400 0.000 1.217 34 G CA 0.370 45.422 45.100 -0.079 0.000 0.994 34 G HN 1.919 nan 8.290 nan 0.000 0.549 35 G N 0.241 108.537 108.800 -0.839 0.000 3.181 35 G HA2 0.433 4.391 3.960 -0.003 0.000 0.219 35 G HA3 0.433 4.391 3.960 -0.003 0.000 0.219 35 G C 0.614 175.295 174.900 -0.366 0.000 1.182 35 G CA 1.326 45.683 45.100 -1.238 0.000 0.791 35 G HN 1.022 nan 8.290 nan 0.000 0.537 36 S N -0.093 115.496 115.700 -0.185 0.000 2.554 36 S HA 0.672 5.141 4.470 -0.003 0.000 0.278 36 S C -0.661 173.990 174.600 0.086 0.000 1.242 36 S CA -0.552 57.625 58.200 -0.039 0.000 1.051 36 S CB 1.031 64.195 63.200 -0.060 0.000 0.986 36 S HN 0.526 nan 8.310 nan 0.000 0.502 37 Y N -0.970 119.314 120.300 -0.027 0.000 2.744 37 Y HA 0.885 5.434 4.550 -0.002 0.000 0.330 37 Y C -0.341 175.595 175.900 0.060 0.000 1.263 37 Y CA -1.168 56.932 58.100 -0.000 0.000 1.065 37 Y CB 0.816 39.288 38.460 0.019 0.000 1.306 37 Y HN 0.834 nan 8.280 nan 0.000 0.459 38 G N -0.334 108.511 108.800 0.076 0.000 2.684 38 G HA2 0.614 4.572 3.960 -0.003 0.000 0.290 38 G HA3 0.614 4.572 3.960 -0.003 0.000 0.290 38 G C -1.598 173.473 174.900 0.286 0.000 1.425 38 G CA -0.516 44.614 45.100 0.050 0.000 0.822 38 G HN 1.291 nan 8.290 nan 0.000 0.482 39 T N -2.543 112.199 114.554 0.312 0.000 2.900 39 T HA 0.813 5.161 4.350 -0.003 0.000 0.303 39 T C -0.735 174.172 174.700 0.345 0.000 1.142 39 T CA -0.727 61.605 62.100 0.387 0.000 1.007 39 T CB 1.961 71.200 68.868 0.618 0.000 1.156 39 T HN 0.767 nan 8.240 nan 0.000 0.490 40 S N 0.958 116.818 115.700 0.266 0.000 2.540 40 S HA 0.872 5.340 4.470 -0.003 0.000 0.275 40 S C -1.807 172.919 174.600 0.210 0.000 1.123 40 S CA -0.977 57.309 58.200 0.143 0.000 0.907 40 S CB 1.086 64.287 63.200 0.001 0.000 1.081 40 S HN 0.986 nan 8.310 nan 0.000 0.476 41 W N 0.313 121.554 121.300 -0.099 0.000 3.248 41 W HA 0.722 5.380 4.660 -0.002 0.000 0.311 41 W C -1.760 174.724 176.519 -0.058 0.000 1.258 41 W CA -0.716 56.548 57.345 -0.135 0.000 1.191 41 W CB 0.507 29.812 29.460 -0.258 0.000 1.389 41 W HN 0.424 nan 8.180 nan 0.000 0.561 42 T N 3.106 117.720 114.554 0.100 0.000 2.949 42 T HA 0.226 4.574 4.350 -0.003 0.000 0.300 42 T C -0.386 174.369 174.700 0.091 0.000 0.988 42 T CA -0.712 61.403 62.100 0.026 0.000 0.993 42 T CB 0.814 69.667 68.868 -0.025 0.000 0.984 42 T HN 0.755 nan 8.240 nan 0.000 0.442 43 N N 1.639 120.404 118.700 0.109 0.000 2.725 43 N HA -0.179 4.559 4.740 -0.003 0.000 0.251 43 N C 0.487 176.048 175.510 0.084 0.000 1.031 43 N CA 0.733 53.834 53.050 0.085 0.000 0.720 43 N CB -1.562 36.943 38.487 0.030 0.000 0.930 43 N HN 0.910 nan 8.380 nan 0.000 0.543 44 C N -2.796 116.609 119.300 0.175 0.000 2.705 44 C HA 0.693 5.151 4.460 -0.003 0.000 0.365 44 C C 2.128 177.096 174.990 -0.037 0.000 1.353 44 C CA -0.018 59.056 59.018 0.094 0.000 2.339 44 C CB 0.578 28.424 27.740 0.176 0.000 2.576 44 C HN 0.494 nan 8.230 nan 0.000 0.716 45 G N 0.746 109.484 108.800 -0.102 0.000 2.618 45 G HA2 0.238 4.196 3.960 -0.003 0.000 0.222 45 G HA3 0.238 4.196 3.960 -0.003 0.000 0.222 45 G C -0.070 174.663 174.900 -0.277 0.000 1.520 45 G CA 0.377 45.332 45.100 -0.242 0.000 0.930 45 G HN 0.843 nan 8.290 nan 0.000 0.547 46 N N -0.868 117.769 118.700 -0.106 0.000 2.249 46 N HA 0.575 5.313 4.740 -0.003 0.000 0.296 46 N C -1.586 173.898 175.510 -0.043 0.000 1.051 46 N CA -0.980 52.107 53.050 0.062 0.000 0.815 46 N CB 2.030 40.729 38.487 0.353 0.000 1.487 46 N HN 0.274 nan 8.380 nan 0.000 0.475 47 F N 0.680 120.545 119.950 -0.142 0.000 2.631 47 F HA 0.788 5.313 4.527 -0.003 0.000 0.308 47 F C -1.871 173.906 175.800 -0.037 0.000 1.097 47 F CA -0.822 57.033 58.000 -0.241 0.000 0.952 47 F CB 0.903 39.672 39.000 -0.384 0.000 1.307 47 F HN 0.082 nan 8.300 nan 0.000 0.450 48 V N 2.345 122.286 119.914 0.045 0.000 2.638 48 V HA 0.934 5.053 4.120 -0.003 0.000 0.306 48 V C -0.707 175.432 176.094 0.075 0.000 1.052 48 V CA -0.303 61.944 62.300 -0.089 0.000 0.885 48 V CB 1.335 33.117 31.823 -0.068 0.000 0.999 48 V HN 1.329 nan 8.190 nan 0.000 0.424 49 A N 3.107 126.015 122.820 0.146 0.000 2.520 49 A HA 1.046 5.364 4.320 -0.003 0.000 0.298 49 A C -0.266 177.345 177.584 0.045 0.000 1.051 49 A CA 0.056 52.246 52.037 0.254 0.000 0.690 49 A CB 2.156 21.525 19.000 0.615 0.000 1.281 49 A HN 1.664 nan 8.150 nan 0.000 0.402 50 G N 0.346 109.004 108.800 -0.235 0.000 2.441 50 G HA2 0.530 4.488 3.960 -0.003 0.000 0.294 50 G HA3 0.530 4.488 3.960 -0.003 0.000 0.294 50 G C -1.729 172.799 174.900 -0.620 0.000 1.393 50 G CA -0.740 43.866 45.100 -0.824 0.000 0.796 50 G HN 0.685 nan 8.290 nan 0.000 0.494 51 K N -0.837 119.247 120.400 -0.527 0.000 2.259 51 K HA 0.770 5.089 4.320 -0.003 0.000 0.249 51 K C 0.357 176.992 176.600 0.060 0.000 0.942 51 K CA 0.195 56.435 56.287 -0.079 0.000 0.816 51 K CB 2.136 34.638 32.500 0.003 0.000 1.155 51 K HN 1.012 nan 8.250 nan 0.000 0.428 52 G N 1.478 110.323 108.800 0.076 0.000 3.074 52 G HA2 0.197 4.155 3.960 -0.003 0.000 0.127 52 G HA3 0.197 4.155 3.960 -0.003 0.000 0.127 52 G C -1.612 173.023 174.900 -0.442 0.000 1.216 52 G CA -0.541 44.441 45.100 -0.196 0.000 1.390 52 G HN 0.481 nan 8.290 nan 0.000 0.676 53 W N 0.335 121.774 121.300 0.232 0.000 2.936 53 W HA 0.582 5.240 4.660 -0.003 0.000 0.338 53 W C 0.768 177.146 176.519 -0.235 0.000 1.121 53 W CA -0.152 57.230 57.345 0.062 0.000 1.209 53 W CB 2.187 31.648 29.460 0.001 0.000 1.420 53 W HN 0.716 nan 8.180 nan 0.000 0.516 54 A N 2.175 124.940 122.820 -0.092 0.000 1.972 54 A HA -0.085 4.234 4.320 -0.003 0.000 0.219 54 A C 0.600 178.077 177.584 -0.177 0.000 1.169 54 A CA 1.195 52.982 52.037 -0.417 0.000 0.635 54 A CB -0.266 18.694 19.000 -0.067 0.000 0.810 54 A HN 0.564 nan 8.150 nan 0.000 0.446 55 N N -0.720 117.978 118.700 -0.003 0.000 2.258 55 N HA 0.409 5.147 4.740 -0.003 0.000 0.299 55 N C 0.008 175.512 175.510 -0.011 0.000 1.047 55 N CA 0.051 53.101 53.050 0.001 0.000 0.814 55 N CB 1.842 40.326 38.487 -0.005 0.000 1.413 55 N HN 0.223 nan 8.380 nan 0.000 0.478 56 G N 0.402 109.183 108.800 -0.031 0.000 2.667 56 G HA2 0.544 4.502 3.960 -0.003 0.000 0.250 56 G HA3 0.544 4.502 3.960 -0.003 0.000 0.250 56 G C -0.527 173.903 174.900 -0.783 0.000 1.212 56 G CA -0.024 44.878 45.100 -0.330 0.000 0.874 56 G HN 0.699 nan 8.290 nan 0.000 0.561 57 A N -0.110 122.045 122.820 -1.108 0.000 2.567 57 A HA 0.615 4.933 4.320 -0.003 0.000 0.291 57 A C -0.239 177.035 177.584 -0.516 0.000 1.048 57 A CA -0.828 50.712 52.037 -0.828 0.000 0.661 57 A CB 0.764 19.499 19.000 -0.443 0.000 1.288 57 A HN 0.634 nan 8.150 nan 0.000 0.424 58 R N 0.804 121.185 120.500 -0.199 0.000 2.459 58 R HA 0.296 4.634 4.340 -0.003 0.000 0.301 58 R C 0.260 176.437 176.300 -0.206 0.000 1.286 58 R CA 0.308 56.361 56.100 -0.079 0.000 1.046 58 R CB -0.274 30.043 30.300 0.027 0.000 1.071 58 R HN 0.668 nan 8.270 nan 0.000 0.512 59 R N -0.395 119.925 120.500 -0.299 0.000 2.836 59 R HA 0.400 4.738 4.340 -0.003 0.000 0.269 59 R C -1.137 175.017 176.300 -0.243 0.000 1.010 59 R CA -0.863 55.064 56.100 -0.289 0.000 0.930 59 R CB 1.252 31.289 30.300 -0.439 0.000 1.218 59 R HN -0.023 nan 8.270 nan 0.000 0.473 60 T N 2.018 116.479 114.554 -0.154 0.000 2.762 60 T HA 0.265 4.613 4.350 -0.003 0.000 0.303 60 T C -0.191 174.502 174.700 -0.012 0.000 0.977 60 T CA -0.626 61.428 62.100 -0.077 0.000 0.961 60 T CB 0.757 69.607 68.868 -0.030 0.000 0.944 60 T HN 0.396 nan 8.240 nan 0.000 0.481 61 V N 3.567 123.492 119.914 0.018 0.000 2.353 61 V HA 0.427 4.546 4.120 -0.003 0.000 0.264 61 V C 0.265 176.518 176.094 0.264 0.000 1.049 61 V CA -1.072 61.321 62.300 0.156 0.000 0.896 61 V CB 0.118 32.035 31.823 0.157 0.000 1.025 61 V HN 0.678 nan 8.190 nan 0.000 0.475 62 N N 4.337 123.217 118.700 0.301 0.000 2.421 62 N HA 0.596 5.334 4.740 -0.003 0.000 0.285 62 N C -1.044 174.682 175.510 0.359 0.000 1.027 62 N CA -0.214 53.002 53.050 0.277 0.000 0.918 62 N CB 2.417 41.013 38.487 0.182 0.000 1.152 62 N HN 0.909 nan 8.380 nan 0.000 0.485 63 Y N -1.067 119.312 120.300 0.130 0.000 2.571 63 Y HA 0.656 5.205 4.550 -0.003 0.000 0.341 63 Y C -1.022 174.931 175.900 0.089 0.000 1.076 63 Y CA -1.131 57.042 58.100 0.122 0.000 1.029 63 Y CB 0.873 39.425 38.460 0.154 0.000 1.308 63 Y HN 0.446 nan 8.280 nan 0.000 0.461 64 S N 0.947 116.641 115.700 -0.009 0.000 2.607 64 S HA 1.014 5.482 4.470 -0.003 0.000 0.273 64 S C -0.361 174.260 174.600 0.035 0.000 1.148 64 S CA -0.292 57.852 58.200 -0.093 0.000 0.833 64 S CB 1.597 64.760 63.200 -0.060 0.000 1.130 64 S HN 2.343 nan 8.310 nan 0.000 0.470 65 G N 0.717 109.529 108.800 0.020 0.000 2.347 65 G HA2 0.440 4.398 3.960 -0.003 0.000 0.224 65 G HA3 0.440 4.398 3.960 -0.003 0.000 0.224 65 G C -0.830 174.118 174.900 0.080 0.000 1.318 65 G CA -0.013 45.116 45.100 0.048 0.000 1.016 65 G HN 2.077 nan 8.290 nan 0.000 0.469 66 S N -1.133 114.634 115.700 0.112 0.000 2.548 66 S HA 0.817 5.286 4.470 -0.003 0.000 0.286 66 S C -1.469 173.293 174.600 0.269 0.000 1.098 66 S CA -0.545 57.743 58.200 0.147 0.000 0.930 66 S CB 2.350 65.597 63.200 0.078 0.000 1.070 66 S HN 1.879 nan 8.310 nan 0.000 0.480 67 F N 2.468 122.483 119.950 0.108 0.000 2.671 67 F HA 0.538 5.064 4.527 -0.003 0.000 0.332 67 F C -1.230 174.651 175.800 0.134 0.000 1.189 67 F CA -0.714 57.385 58.000 0.166 0.000 0.988 67 F CB 1.460 40.583 39.000 0.205 0.000 1.258 67 F HN 0.735 nan 8.300 nan 0.000 0.471 68 N N 7.949 126.457 118.700 -0.320 0.000 2.804 68 N HA 0.265 5.003 4.740 -0.003 0.000 0.251 68 N C -3.042 172.229 175.510 -0.398 0.000 1.250 68 N CA -1.010 51.858 53.050 -0.304 0.000 0.820 68 N CB 1.822 40.204 38.487 -0.175 0.000 1.156 68 N HN 0.315 nan 8.380 nan 0.000 0.512 69 P HA 0.159 nan 4.420 nan 0.000 0.288 69 P C -0.421 176.827 177.300 -0.087 0.000 1.267 69 P CA -0.354 62.632 63.100 -0.191 0.000 0.815 69 P CB 1.641 33.272 31.700 -0.116 0.000 0.989 70 S N 2.079 117.749 115.700 -0.050 0.000 2.426 70 S HA 0.630 5.099 4.470 -0.003 0.000 0.236 70 S C 0.202 174.854 174.600 0.088 0.000 1.368 70 S CA 0.300 58.493 58.200 -0.011 0.000 1.154 70 S CB -1.346 61.806 63.200 -0.080 0.000 1.037 70 S HN 0.942 nan 8.310 nan 0.000 0.481 71 G N 3.638 112.521 108.800 0.138 0.000 2.384 71 G HA2 -0.135 3.824 3.960 -0.003 0.000 0.204 71 G HA3 -0.135 3.824 3.960 -0.003 0.000 0.204 71 G C -0.942 174.119 174.900 0.268 0.000 1.237 71 G CA -0.859 44.355 45.100 0.191 0.000 1.060 71 G HN 0.658 nan 8.290 nan 0.000 0.514 72 N N 1.377 120.245 118.700 0.281 0.000 2.422 72 N HA 0.713 5.451 4.740 -0.003 0.000 0.264 72 N C -0.013 175.659 175.510 0.269 0.000 1.063 72 N CA 0.864 54.100 53.050 0.311 0.000 0.959 72 N CB 0.981 39.622 38.487 0.257 0.000 1.087 72 N HN 1.661 nan 8.380 nan 0.000 0.483 73 A N 2.877 125.899 122.820 0.336 0.000 2.589 73 A HA 0.578 4.896 4.320 -0.003 0.000 0.296 73 A C -1.972 175.993 177.584 0.636 0.000 1.062 73 A CA -0.624 51.599 52.037 0.310 0.000 0.686 73 A CB 0.836 20.141 19.000 0.509 0.000 1.282 73 A HN 0.478 nan 8.150 nan 0.000 0.404 74 Y N -0.037 120.517 120.300 0.424 0.000 2.485 74 Y HA 0.710 5.258 4.550 -0.003 0.000 0.345 74 Y C -0.351 175.595 175.900 0.078 0.000 0.998 74 Y CA -1.776 56.532 58.100 0.348 0.000 1.059 74 Y CB 1.871 40.507 38.460 0.294 0.000 1.234 74 Y HN 0.591 nan 8.280 nan 0.000 0.461 75 L N 2.516 123.696 121.223 -0.072 0.000 2.295 75 L HA 0.719 5.058 4.340 -0.003 0.000 0.281 75 L C -0.450 176.424 176.870 0.007 0.000 1.018 75 L CA 0.099 54.751 54.840 -0.314 0.000 0.841 75 L CB 0.829 42.353 42.059 -0.891 0.000 1.218 75 L HN 0.720 nan 8.230 nan 0.000 0.424 76 T N 4.490 119.097 114.554 0.088 0.000 2.982 76 T HA 0.403 4.752 4.350 -0.003 0.000 0.321 76 T C -1.189 173.591 174.700 0.133 0.000 1.229 76 T CA -0.572 61.628 62.100 0.166 0.000 1.044 76 T CB 0.863 69.943 68.868 0.354 0.000 1.184 76 T HN 0.535 nan 8.240 nan 0.000 0.477 77 L N 4.862 126.146 121.223 0.102 0.000 2.456 77 L HA 0.606 4.944 4.340 -0.003 0.000 0.272 77 L C -1.191 175.801 176.870 0.202 0.000 1.189 77 L CA 0.284 55.210 54.840 0.145 0.000 0.846 77 L CB 0.193 42.308 42.059 0.093 0.000 1.111 77 L HN 0.752 nan 8.230 nan 0.000 0.475 78 Y N 3.985 124.272 120.300 -0.021 0.000 2.399 78 Y HA 0.681 5.229 4.550 -0.002 0.000 0.327 78 Y C -0.385 175.240 175.900 -0.457 0.000 1.111 78 Y CA -0.158 57.727 58.100 -0.358 0.000 1.047 78 Y CB 1.486 39.781 38.460 -0.275 0.000 1.259 78 Y HN 0.771 nan 8.280 nan 0.000 0.434 79 G N 2.519 110.213 108.800 -1.844 0.000 2.663 79 G HA2 0.543 4.501 3.960 -0.003 0.000 0.299 79 G HA3 0.543 4.501 3.960 -0.003 0.000 0.299 79 G C -2.504 171.269 174.900 -1.879 0.000 1.372 79 G CA -0.853 43.262 45.100 -1.643 0.000 0.781 79 G HN 0.508 nan 8.290 nan 0.000 0.491 80 W N -0.377 120.338 121.300 -0.975 0.000 3.033 80 W HA 0.680 5.339 4.660 -0.003 0.000 0.336 80 W C 0.189 176.672 176.519 -0.060 0.000 1.173 80 W CA -0.483 56.505 57.345 -0.595 0.000 1.185 80 W CB 2.193 31.186 29.460 -0.779 0.000 1.425 80 W HN 0.754 nan 8.180 nan 0.000 0.536 81 T N -0.922 113.749 114.554 0.196 0.000 2.930 81 T HA 0.929 5.277 4.350 -0.003 0.000 0.290 81 T C -0.699 174.092 174.700 0.152 0.000 1.052 81 T CA -0.866 61.291 62.100 0.095 0.000 1.017 81 T CB 1.883 70.647 68.868 -0.174 0.000 1.137 81 T HN 0.745 nan 8.240 nan 0.000 0.511 82 A N 1.243 124.081 122.820 0.029 0.000 2.356 82 A HA 0.792 5.110 4.320 -0.003 0.000 0.323 82 A C 0.214 177.761 177.584 -0.062 0.000 1.119 82 A CA -0.795 51.263 52.037 0.036 0.000 0.790 82 A CB 0.446 19.452 19.000 0.010 0.000 1.273 82 A HN 1.338 nan 8.150 nan 0.000 0.452 83 N N -0.056 118.620 118.700 -0.040 0.000 2.648 83 N HA -0.097 4.641 4.740 -0.003 0.000 0.265 83 N C -2.442 173.029 175.510 -0.064 0.000 1.100 83 N CA 0.865 53.885 53.050 -0.050 0.000 0.715 83 N CB -0.738 37.712 38.487 -0.063 0.000 0.881 83 N HN 0.561 nan 8.380 nan 0.000 0.548 84 P HA 0.208 nan 4.420 nan 0.000 0.278 84 P C -0.166 177.117 177.300 -0.029 0.000 1.258 84 P CA -0.805 62.282 63.100 -0.020 0.000 0.811 84 P CB 0.804 32.508 31.700 0.007 0.000 1.063 85 L N 2.629 123.849 121.223 -0.005 0.000 2.477 85 L HA 0.327 4.665 4.340 -0.003 0.000 0.272 85 L C -0.361 176.489 176.870 -0.033 0.000 1.157 85 L CA 0.154 54.984 54.840 -0.017 0.000 0.889 85 L CB -0.081 41.948 42.059 -0.051 0.000 1.158 85 L HN 0.257 nan 8.230 nan 0.000 0.473 86 V N 4.667 124.523 119.914 -0.097 0.000 2.891 86 V HA 0.469 4.587 4.120 -0.003 0.000 0.304 86 V C -0.989 174.829 176.094 -0.460 0.000 1.171 86 V CA -0.671 61.469 62.300 -0.266 0.000 0.943 86 V CB 1.979 33.471 31.823 -0.551 0.000 1.037 86 V HN 0.899 nan 8.190 nan 0.000 0.427 87 E N 4.855 124.587 120.200 -0.780 0.000 2.167 87 E HA 0.534 4.882 4.350 -0.003 0.000 0.284 87 E C -1.522 174.517 176.600 -0.935 0.000 1.016 87 E CA -0.584 54.944 56.400 -1.454 0.000 0.817 87 E CB 1.056 29.834 29.700 -1.536 0.000 1.080 87 E HN 0.793 nan 8.360 nan 0.000 0.397 88 Y N 2.340 122.091 120.300 -0.916 0.000 2.509 88 Y HA 0.601 5.149 4.550 -0.003 0.000 0.341 88 Y C -1.561 173.982 175.900 -0.594 0.000 1.038 88 Y CA -1.288 56.483 58.100 -0.547 0.000 1.089 88 Y CB 0.792 39.200 38.460 -0.087 0.000 1.241 88 Y HN 0.267 nan 8.280 nan 0.000 0.468 89 Y N 3.120 123.342 120.300 -0.130 0.000 2.425 89 Y HA 0.572 5.120 4.550 -0.003 0.000 0.344 89 Y C -0.651 175.414 175.900 0.276 0.000 0.969 89 Y CA -1.549 56.536 58.100 -0.025 0.000 1.052 89 Y CB 2.280 40.458 38.460 -0.469 0.000 1.215 89 Y HN 0.745 nan 8.280 nan 0.000 0.451 90 I N 1.249 122.032 120.570 0.356 0.000 2.448 90 I HA 0.673 4.841 4.170 -0.003 0.000 0.281 90 I C -1.766 174.502 176.117 0.251 0.000 1.027 90 I CA -0.650 60.782 61.300 0.220 0.000 1.111 90 I CB 1.142 38.988 38.000 -0.257 0.000 1.236 90 I HN 0.257 nan 8.210 nan 0.000 0.452 91 V N 6.458 126.601 119.914 0.380 0.000 2.385 91 V HA 0.280 4.398 4.120 -0.003 0.000 0.269 91 V C 0.288 176.663 176.094 0.469 0.000 1.043 91 V CA -0.017 62.512 62.300 0.381 0.000 0.906 91 V CB 0.873 32.886 31.823 0.316 0.000 0.995 91 V HN 0.746 nan 8.190 nan 0.000 0.467 92 D N 2.630 123.262 120.400 0.386 0.000 2.301 92 D HA 0.102 4.740 4.640 -0.003 0.000 0.206 92 D C 0.659 177.167 176.300 0.347 0.000 0.979 92 D CA 0.922 55.162 54.000 0.401 0.000 0.874 92 D CB 0.367 41.396 40.800 0.381 0.000 0.968 92 D HN 0.507 nan 8.370 nan 0.000 0.510 93 N N -0.874 118.001 118.700 0.291 0.000 2.610 93 N HA 0.394 5.132 4.740 -0.003 0.000 0.264 93 N C -1.730 174.045 175.510 0.442 0.000 1.348 93 N CA -0.597 52.557 53.050 0.174 0.000 0.819 93 N CB 1.874 40.331 38.487 -0.049 0.000 1.521 93 N HN 0.005 nan 8.380 nan 0.000 0.497 94 W N -0.102 121.384 121.300 0.311 0.000 2.959 94 W HA 0.736 5.395 4.660 -0.003 0.000 0.358 94 W C -0.089 176.731 176.519 0.502 0.000 1.228 94 W CA -0.876 56.754 57.345 0.475 0.000 1.183 94 W CB 0.066 29.701 29.460 0.292 0.000 1.467 94 W HN 0.495 nan 8.180 nan 0.000 0.578 95 G N 0.032 109.239 108.800 0.678 0.000 3.372 95 G HA2 0.333 4.292 3.960 -0.003 0.000 0.178 95 G HA3 0.333 4.292 3.960 -0.003 0.000 0.178 95 G C 0.697 175.839 174.900 0.404 0.000 1.817 95 G CA 0.383 45.735 45.100 0.419 0.000 0.996 95 G HN 0.874 nan 8.290 nan 0.000 0.559 96 T N -2.751 112.026 114.554 0.372 0.000 3.113 96 T HA 0.152 4.501 4.350 -0.003 0.000 0.256 96 T C 0.045 174.999 174.700 0.423 0.000 1.131 96 T CA 0.490 62.786 62.100 0.328 0.000 1.074 96 T CB -0.180 68.834 68.868 0.243 0.000 0.944 96 T HN 0.234 nan 8.240 nan 0.000 0.516 97 Y N 1.400 121.919 120.300 0.366 0.000 2.391 97 Y HA 0.596 5.144 4.550 -0.003 0.000 0.341 97 Y C -0.337 175.681 175.900 0.196 0.000 0.965 97 Y CA -2.192 56.058 58.100 0.251 0.000 1.067 97 Y CB 1.509 40.087 38.460 0.197 0.000 1.199 97 Y HN -0.085 nan 8.280 nan 0.000 0.450 98 R N 7.444 127.509 120.500 -0.725 0.000 2.265 98 R HA 0.457 4.795 4.340 -0.003 0.000 0.319 98 R C -2.663 172.852 176.300 -1.308 0.000 1.006 98 R CA -2.112 53.309 56.100 -1.131 0.000 0.880 98 R CB 0.828 30.540 30.300 -0.980 0.000 1.077 98 R HN 0.444 nan 8.270 nan 0.000 0.454 99 P HA 0.035 nan 4.420 nan 0.000 0.267 99 P C -0.749 175.799 177.300 -1.253 0.000 1.205 99 P CA 0.037 62.421 63.100 -1.193 0.000 0.765 99 P CB 1.600 32.463 31.700 -1.395 0.000 0.828 100 T N 0.583 114.376 114.554 -1.269 0.000 2.696 100 T HA 0.779 5.128 4.350 -0.003 0.000 0.291 100 T C -0.479 173.497 174.700 -1.208 0.000 1.095 100 T CA -0.057 61.154 62.100 -1.481 0.000 1.026 100 T CB 1.440 69.684 68.868 -1.039 0.000 1.390 100 T HN 0.583 nan 8.240 nan 0.000 0.513 101 G N 0.027 108.252 108.800 -0.958 0.000 2.393 101 G HA2 0.384 4.342 3.960 -0.003 0.000 0.264 101 G HA3 0.384 4.342 3.960 -0.003 0.000 0.264 101 G C -1.044 173.810 174.900 -0.078 0.000 1.221 101 G CA -0.286 44.581 45.100 -0.387 0.000 0.912 101 G HN 0.761 nan 8.290 nan 0.000 0.483 102 T N 1.288 115.865 114.554 0.038 0.000 2.769 102 T HA 0.301 4.649 4.350 -0.003 0.000 0.293 102 T C -0.363 174.454 174.700 0.196 0.000 0.931 102 T CA 0.292 62.451 62.100 0.098 0.000 1.139 102 T CB -0.009 68.885 68.868 0.044 0.000 0.881 102 T HN 0.424 nan 8.240 nan 0.000 0.532 103 Y N 4.629 125.000 120.300 0.118 0.000 2.650 103 Y HA 0.061 4.609 4.550 -0.003 0.000 0.331 103 Y C 1.208 177.027 175.900 -0.136 0.000 1.165 103 Y CA 0.214 58.325 58.100 0.020 0.000 1.473 103 Y CB 0.502 38.968 38.460 0.010 0.000 1.224 103 Y HN 0.465 nan 8.280 nan 0.000 0.533 104 K N 4.004 123.928 120.400 -0.792 0.000 2.329 104 K HA 0.416 4.735 4.320 -0.003 0.000 0.198 104 K C 0.840 176.673 176.600 -1.277 0.000 1.085 104 K CA 0.797 56.584 56.287 -0.834 0.000 0.961 104 K CB 0.604 32.644 32.500 -0.767 0.000 0.971 104 K HN 0.936 nan 8.250 nan 0.000 0.502 105 G N 0.398 108.213 108.800 -1.641 0.000 2.470 105 G HA2 0.034 3.993 3.960 -0.003 0.000 0.145 105 G HA3 0.034 3.993 3.960 -0.003 0.000 0.145 105 G C -1.224 173.290 174.900 -0.643 0.000 1.223 105 G CA -0.057 44.370 45.100 -1.122 0.000 1.058 105 G HN 0.157 nan 8.290 nan 0.000 0.469 106 T N -2.969 111.488 114.554 -0.161 0.000 2.864 106 T HA 0.813 5.162 4.350 -0.003 0.000 0.299 106 T C -1.399 173.399 174.700 0.162 0.000 1.166 106 T CA -0.116 61.996 62.100 0.020 0.000 1.007 106 T CB 1.763 70.678 68.868 0.078 0.000 1.219 106 T HN 2.057 nan 8.240 nan 0.000 0.506 107 V N 0.586 120.588 119.914 0.146 0.000 2.888 107 V HA 0.743 4.861 4.120 -0.003 0.000 0.309 107 V C -1.211 174.944 176.094 0.103 0.000 1.114 107 V CA -0.301 62.046 62.300 0.077 0.000 0.940 107 V CB 2.381 34.181 31.823 -0.038 0.000 1.021 107 V HN 1.245 nan 8.190 nan 0.000 0.426 108 T N 4.778 119.352 114.554 0.034 0.000 2.779 108 T HA 0.734 5.082 4.350 -0.003 0.000 0.280 108 T C -0.649 174.051 174.700 0.001 0.000 0.987 108 T CA -0.307 61.832 62.100 0.065 0.000 0.966 108 T CB 1.239 70.131 68.868 0.040 0.000 0.933 108 T HN 0.870 nan 8.240 nan 0.000 0.442 109 S N 2.148 117.904 115.700 0.092 0.000 2.543 109 S HA 0.370 4.839 4.470 -0.003 0.000 0.274 109 S C -1.467 173.244 174.600 0.184 0.000 1.149 109 S CA -0.720 57.505 58.200 0.042 0.000 0.866 109 S CB 0.912 63.999 63.200 -0.188 0.000 1.111 109 S HN 0.828 nan 8.310 nan 0.000 0.457 110 D N 2.225 122.695 120.400 0.117 0.000 2.697 110 D HA -0.175 4.463 4.640 -0.003 0.000 0.235 110 D C 0.927 177.305 176.300 0.131 0.000 1.167 110 D CA 1.560 55.642 54.000 0.136 0.000 0.656 110 D CB -1.585 39.336 40.800 0.200 0.000 1.025 110 D HN 1.510 nan 8.370 nan 0.000 0.419 111 G N -1.066 107.786 108.800 0.086 0.000 2.180 111 G HA2 -0.178 3.781 3.960 -0.003 0.000 0.263 111 G HA3 -0.178 3.781 3.960 -0.003 0.000 0.263 111 G C 0.599 175.531 174.900 0.052 0.000 0.989 111 G CA 0.848 45.984 45.100 0.059 0.000 0.692 111 G HN 0.995 nan 8.290 nan 0.000 0.526 112 G N -2.182 106.666 108.800 0.081 0.000 2.658 112 G HA2 0.731 4.689 3.960 -0.003 0.000 0.292 112 G HA3 0.731 4.689 3.960 -0.003 0.000 0.292 112 G C -0.850 174.054 174.900 0.006 0.000 1.320 112 G CA 0.239 45.327 45.100 -0.021 0.000 0.933 112 G HN 0.618 nan 8.290 nan 0.000 0.476 113 T N 0.745 115.246 114.554 -0.088 0.000 2.809 113 T HA 0.517 4.866 4.350 -0.003 0.000 0.284 113 T C -1.435 173.249 174.700 -0.026 0.000 0.992 113 T CA -0.054 62.064 62.100 0.029 0.000 0.957 113 T CB 0.716 69.610 68.868 0.043 0.000 0.942 113 T HN 0.313 nan 8.240 nan 0.000 0.439 114 Y N 1.194 121.564 120.300 0.116 0.000 2.409 114 Y HA 0.394 4.943 4.550 -0.002 0.000 0.339 114 Y C 0.586 176.527 175.900 0.068 0.000 1.033 114 Y CA -1.480 56.707 58.100 0.145 0.000 1.094 114 Y CB 0.842 39.446 38.460 0.241 0.000 1.210 114 Y HN 0.505 nan 8.280 nan 0.000 0.456 115 D N 1.943 122.432 120.400 0.148 0.000 2.350 115 D HA 0.240 4.879 4.640 -0.003 0.000 0.249 115 D C -0.505 175.624 176.300 -0.286 0.000 1.119 115 D CA -0.063 53.861 54.000 -0.126 0.000 0.886 115 D CB 2.197 42.869 40.800 -0.214 0.000 1.195 115 D HN 0.373 nan 8.370 nan 0.000 0.437 116 V N 2.674 122.296 119.914 -0.487 0.000 2.581 116 V HA 0.560 4.678 4.120 -0.003 0.000 0.303 116 V C -1.634 174.057 176.094 -0.671 0.000 1.041 116 V CA -0.334 61.767 62.300 -0.331 0.000 0.907 116 V CB 0.881 32.692 31.823 -0.020 0.000 0.994 116 V HN 0.409 nan 8.190 nan 0.000 0.442 117 Y N 3.543 123.813 120.300 -0.051 0.000 2.576 117 Y HA 0.667 5.215 4.550 -0.003 0.000 0.346 117 Y C -0.062 175.844 175.900 0.010 0.000 1.018 117 Y CA -0.666 57.387 58.100 -0.079 0.000 1.050 117 Y CB 2.008 40.392 38.460 -0.127 0.000 1.280 117 Y HN 0.698 nan 8.280 nan 0.000 0.474 118 Q N 1.287 121.184 119.800 0.162 0.000 2.356 118 Q HA 0.686 5.024 4.340 -0.003 0.000 0.270 118 Q C -1.397 174.703 176.000 0.167 0.000 1.058 118 Q CA -0.753 55.150 55.803 0.168 0.000 0.802 118 Q CB 2.275 31.030 28.738 0.027 0.000 1.303 118 Q HN 0.880 nan 8.270 nan 0.000 0.444 119 T N -0.658 114.029 114.554 0.220 0.000 2.906 119 T HA 0.606 4.954 4.350 -0.003 0.000 0.295 119 T C -0.624 174.118 174.700 0.069 0.000 1.075 119 T CA -0.656 61.516 62.100 0.119 0.000 1.005 119 T CB 1.926 70.864 68.868 0.117 0.000 1.136 119 T HN 0.375 nan 8.240 nan 0.000 0.498 120 T N 2.581 117.130 114.554 -0.008 0.000 2.786 120 T HA 0.515 4.863 4.350 -0.003 0.000 0.283 120 T C -0.354 174.240 174.700 -0.177 0.000 0.992 120 T CA -0.860 61.190 62.100 -0.083 0.000 0.954 120 T CB 0.691 69.528 68.868 -0.052 0.000 0.934 120 T HN 0.437 nan 8.240 nan 0.000 0.440 121 R N 2.501 122.766 120.500 -0.392 0.000 2.265 121 R HA 0.459 4.797 4.340 -0.003 0.000 0.319 121 R C -0.196 175.862 176.300 -0.403 0.000 1.006 121 R CA -0.562 55.252 56.100 -0.478 0.000 0.880 121 R CB 1.315 31.116 30.300 -0.831 0.000 1.077 121 R HN 0.541 nan 8.270 nan 0.000 0.454 122 V N 0.429 120.223 119.914 -0.201 0.000 2.347 122 V HA 0.302 4.421 4.120 -0.003 0.000 0.280 122 V C 0.056 176.116 176.094 -0.057 0.000 1.021 122 V CA -0.922 61.314 62.300 -0.107 0.000 0.847 122 V CB 0.815 32.600 31.823 -0.062 0.000 0.990 122 V HN 0.941 nan 8.190 nan 0.000 0.444 123 N N 2.579 121.270 118.700 -0.015 0.000 2.714 123 N HA -0.143 4.596 4.740 -0.003 0.000 0.253 123 N C 0.091 175.628 175.510 0.045 0.000 1.024 123 N CA 0.642 53.709 53.050 0.028 0.000 0.726 123 N CB -0.792 37.705 38.487 0.018 0.000 0.908 123 N HN 1.329 nan 8.380 nan 0.000 0.542 124 A N 0.147 123.017 122.820 0.082 0.000 2.322 124 A HA 0.807 5.125 4.320 -0.003 0.000 0.327 124 A C -2.405 175.325 177.584 0.243 0.000 1.134 124 A CA -1.608 50.508 52.037 0.132 0.000 0.831 124 A CB 1.046 20.079 19.000 0.054 0.000 1.288 124 A HN -0.019 nan 8.150 nan 0.000 0.472 125 P HA 0.275 nan 4.420 nan 0.000 0.268 125 P C -0.188 177.146 177.300 0.057 0.000 1.205 125 P CA 0.252 63.398 63.100 0.078 0.000 0.771 125 P CB 1.027 32.740 31.700 0.021 0.000 0.858 126 S N 0.168 115.725 115.700 -0.238 0.000 2.752 126 S HA 0.292 4.761 4.470 -0.003 0.000 0.284 126 S C 0.855 174.896 174.600 -0.933 0.000 1.189 126 S CA -0.206 57.544 58.200 -0.750 0.000 0.835 126 S CB 0.396 63.072 63.200 -0.875 0.000 1.192 126 S HN 0.194 nan 8.310 nan 0.000 0.506 127 V N -1.572 117.429 119.914 -1.521 0.000 2.970 127 V HA 0.230 4.348 4.120 -0.003 0.000 0.260 127 V C 1.150 176.795 176.094 -0.748 0.000 1.100 127 V CA 1.693 63.253 62.300 -1.233 0.000 1.122 127 V CB -1.156 29.520 31.823 -1.912 0.000 0.721 127 V HN 0.829 nan 8.190 nan 0.000 0.483 128 E N 0.558 120.381 120.200 -0.628 0.000 2.501 128 E HA 0.473 4.822 4.350 -0.003 0.000 0.200 128 E C 1.013 177.480 176.600 -0.221 0.000 1.016 128 E CA 0.376 56.581 56.400 -0.325 0.000 0.921 128 E CB 0.681 30.228 29.700 -0.255 0.000 1.034 128 E HN 0.813 nan 8.360 nan 0.000 0.468 129 G N 0.830 109.482 108.800 -0.248 0.000 2.582 129 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.222 129 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.222 129 G C -0.098 174.752 174.900 -0.084 0.000 1.311 129 G CA -0.692 44.324 45.100 -0.140 0.000 0.915 129 G HN 0.056 nan 8.290 nan 0.000 0.528 130 T N 2.825 117.364 114.554 -0.024 0.000 2.758 130 T HA 0.446 4.794 4.350 -0.003 0.000 0.281 130 T C 0.308 175.043 174.700 0.058 0.000 0.963 130 T CA 0.649 62.767 62.100 0.031 0.000 1.201 130 T CB 0.041 68.925 68.868 0.027 0.000 0.906 130 T HN 0.582 nan 8.240 nan 0.000 0.528 131 K N 2.290 122.778 120.400 0.148 0.000 2.509 131 K HA 0.453 4.771 4.320 -0.003 0.000 0.266 131 K C -0.494 176.276 176.600 0.283 0.000 0.987 131 K CA -0.801 55.606 56.287 0.200 0.000 0.868 131 K CB 2.156 34.770 32.500 0.189 0.000 1.421 131 K HN 0.321 nan 8.250 nan 0.000 0.444 132 T N 2.175 116.849 114.554 0.200 0.000 2.795 132 T HA 0.709 5.058 4.350 -0.003 0.000 0.282 132 T C -0.532 174.294 174.700 0.210 0.000 0.980 132 T CA -0.395 61.756 62.100 0.084 0.000 1.012 132 T CB -0.070 68.812 68.868 0.023 0.000 0.936 132 T HN 0.448 nan 8.240 nan 0.000 0.457 133 F N 0.165 120.132 119.950 0.029 0.000 2.773 133 F HA 0.564 5.090 4.527 -0.003 0.000 0.314 133 F C -1.139 174.665 175.800 0.007 0.000 1.160 133 F CA -1.572 56.439 58.000 0.018 0.000 0.920 133 F CB 0.951 39.972 39.000 0.035 0.000 1.323 133 F HN 0.348 nan 8.300 nan 0.000 0.457 134 N N 0.489 119.294 118.700 0.174 0.000 2.487 134 N HA 0.462 5.201 4.740 -0.003 0.000 0.292 134 N C -1.606 173.918 175.510 0.024 0.000 1.108 134 N CA -0.960 52.143 53.050 0.089 0.000 0.956 134 N CB 1.437 40.045 38.487 0.202 0.000 1.176 134 N HN 0.535 nan 8.380 nan 0.000 0.484 135 Q N 1.639 121.461 119.800 0.037 0.000 2.307 135 Q HA 0.334 4.672 4.340 -0.003 0.000 0.262 135 Q C -1.250 174.771 176.000 0.036 0.000 0.961 135 Q CA -0.668 55.092 55.803 -0.072 0.000 0.882 135 Q CB 1.301 30.058 28.738 0.031 0.000 1.264 135 Q HN 0.489 nan 8.270 nan 0.000 0.446 136 Y N 0.978 121.039 120.300 -0.399 0.000 2.330 136 Y HA 0.412 4.960 4.550 -0.003 0.000 0.336 136 Y C -0.669 174.825 175.900 -0.677 0.000 1.036 136 Y CA -1.728 55.987 58.100 -0.641 0.000 1.125 136 Y CB 0.625 38.378 38.460 -1.178 0.000 1.194 136 Y HN 0.552 nan 8.280 nan 0.000 0.469 137 W N 0.458 121.655 121.300 -0.173 0.000 2.736 137 W HA 0.687 5.345 4.660 -0.002 0.000 0.335 137 W C -0.638 176.018 176.519 0.229 0.000 1.059 137 W CA -0.645 56.755 57.345 0.092 0.000 1.226 137 W CB 1.998 31.535 29.460 0.129 0.000 1.416 137 W HN 0.218 nan 8.180 nan 0.000 0.505 138 S N 1.700 117.817 115.700 0.694 0.000 2.659 138 S HA 0.611 5.079 4.470 -0.003 0.000 0.312 138 S C -1.137 173.805 174.600 0.571 0.000 1.114 138 S CA -0.693 57.873 58.200 0.611 0.000 1.063 138 S CB 1.043 64.583 63.200 0.567 0.000 0.996 138 S HN 0.202 nan 8.310 nan 0.000 0.478 139 V N 4.043 124.265 119.914 0.514 0.000 2.378 139 V HA 0.433 4.551 4.120 -0.003 0.000 0.288 139 V C 0.456 176.764 176.094 0.357 0.000 1.016 139 V CA -0.924 61.602 62.300 0.378 0.000 0.840 139 V CB 1.235 33.123 31.823 0.109 0.000 0.994 139 V HN 0.771 nan 8.190 nan 0.000 0.431 140 R N 2.716 123.448 120.500 0.388 0.000 2.537 140 R HA 0.019 4.357 4.340 -0.003 0.000 0.281 140 R C 1.286 177.674 176.300 0.146 0.000 0.988 140 R CA 0.344 56.403 56.100 -0.069 0.000 1.077 140 R CB 0.475 30.717 30.300 -0.097 0.000 0.932 140 R HN 0.747 nan 8.270 nan 0.000 0.409 141 Q N 0.693 120.515 119.800 0.036 0.000 2.224 141 Q HA -0.032 4.306 4.340 -0.003 0.000 0.203 141 Q C -0.042 176.089 176.000 0.218 0.000 0.970 141 Q CA 0.929 56.807 55.803 0.124 0.000 0.865 141 Q CB 0.346 29.119 28.738 0.060 0.000 0.922 141 Q HN 0.395 nan 8.270 nan 0.000 0.445 142 S N 0.169 115.961 115.700 0.153 0.000 2.502 142 S HA 0.286 4.755 4.470 -0.003 0.000 0.304 142 S C -0.848 173.796 174.600 0.073 0.000 1.097 142 S CA -0.723 57.549 58.200 0.120 0.000 1.045 142 S CB 1.396 64.620 63.200 0.039 0.000 1.019 142 S HN 0.058 nan 8.310 nan 0.000 0.481 143 K N 2.685 123.017 120.400 -0.113 0.000 2.489 143 K HA 0.213 4.531 4.320 -0.003 0.000 0.278 143 K C 0.284 176.841 176.600 -0.073 0.000 1.000 143 K CA 0.293 56.413 56.287 -0.279 0.000 1.012 143 K CB 0.271 32.456 32.500 -0.525 0.000 0.903 143 K HN 0.652 nan 8.250 nan 0.000 0.485 144 R N -0.449 120.058 120.500 0.011 0.000 2.716 144 R HA 0.364 4.702 4.340 -0.003 0.000 0.271 144 R C -1.488 174.884 176.300 0.121 0.000 1.028 144 R CA -1.014 55.118 56.100 0.053 0.000 0.883 144 R CB 1.148 31.484 30.300 0.059 0.000 1.250 144 R HN 0.305 nan 8.270 nan 0.000 0.465 145 T N 0.800 115.415 114.554 0.101 0.000 2.977 145 T HA 0.708 5.056 4.350 -0.003 0.000 0.346 145 T C -0.378 174.290 174.700 -0.054 0.000 1.140 145 T CA -0.064 62.111 62.100 0.126 0.000 1.040 145 T CB 0.995 69.961 68.868 0.164 0.000 1.046 145 T HN 1.078 nan 8.240 nan 0.000 0.494 146 G N 1.058 109.659 108.800 -0.331 0.000 2.627 146 G HA2 0.496 4.454 3.960 -0.003 0.000 0.680 146 G HA3 0.496 4.454 3.960 -0.003 0.000 0.680 146 G C -0.195 174.431 174.900 -0.458 0.000 1.341 146 G CA -0.144 44.566 45.100 -0.650 0.000 0.835 146 G HN 1.338 nan 8.290 nan 0.000 0.643 147 G N -0.536 107.970 108.800 -0.490 0.000 2.270 147 G HA2 0.547 4.505 3.960 -0.003 0.000 0.268 147 G HA3 0.547 4.505 3.960 -0.003 0.000 0.268 147 G C -0.271 174.633 174.900 0.008 0.000 1.312 147 G CA 0.446 45.461 45.100 -0.141 0.000 1.050 147 G HN 1.946 nan 8.290 nan 0.000 0.474 148 S N -0.297 115.469 115.700 0.110 0.000 2.475 148 S HA 0.734 5.203 4.470 -0.003 0.000 0.298 148 S C -0.119 174.609 174.600 0.214 0.000 1.119 148 S CA -0.377 57.920 58.200 0.162 0.000 1.085 148 S CB 1.287 64.547 63.200 0.100 0.000 1.028 148 S HN 0.589 nan 8.310 nan 0.000 0.489 149 I N 2.793 123.482 120.570 0.199 0.000 2.437 149 I HA 0.186 4.355 4.170 -0.003 0.000 0.279 149 I C -0.248 175.871 176.117 0.003 0.000 1.028 149 I CA -0.358 61.012 61.300 0.117 0.000 1.142 149 I CB 1.320 39.357 38.000 0.062 0.000 1.266 149 I HN 0.496 nan 8.210 nan 0.000 0.461 150 T N 5.381 119.945 114.554 0.016 0.000 2.987 150 T HA 0.190 4.538 4.350 -0.003 0.000 0.288 150 T C 1.399 175.997 174.700 -0.170 0.000 0.981 150 T CA -0.260 61.792 62.100 -0.079 0.000 1.031 150 T CB 1.197 70.024 68.868 -0.068 0.000 0.976 150 T HN 0.722 nan 8.240 nan 0.000 0.612 151 A N 3.640 126.240 122.820 -0.367 0.000 1.892 151 A HA -0.029 4.290 4.320 -0.003 0.000 0.218 151 A C 2.535 179.423 177.584 -1.161 0.000 1.188 151 A CA 1.938 53.495 52.037 -0.799 0.000 0.631 151 A CB -1.259 17.221 19.000 -0.868 0.000 0.822 151 A HN 0.793 nan 8.150 nan 0.000 0.447 152 G N -0.428 107.943 108.800 -0.715 0.000 2.450 152 G HA2 -0.301 3.658 3.960 -0.003 0.000 0.220 152 G HA3 -0.301 3.658 3.960 -0.003 0.000 0.220 152 G C 1.379 176.080 174.900 -0.332 0.000 1.130 152 G CA 1.133 45.992 45.100 -0.403 0.000 0.760 152 G HN 0.756 nan 8.290 nan 0.000 0.557 153 N N -0.390 118.097 118.700 -0.355 0.000 2.166 153 N HA -0.091 4.647 4.740 -0.003 0.000 0.186 153 N C 1.906 177.071 175.510 -0.574 0.000 1.019 153 N CA 0.787 53.602 53.050 -0.392 0.000 0.856 153 N CB -0.186 38.056 38.487 -0.409 0.000 0.993 153 N HN 0.417 nan 8.380 nan 0.000 0.426 154 H N 0.099 118.763 119.070 -0.676 0.000 2.333 154 H HA -0.045 4.509 4.556 -0.003 0.000 0.302 154 H C 1.712 176.367 175.328 -1.123 0.000 1.075 154 H CA 0.891 56.322 56.048 -1.027 0.000 1.348 154 H CB -0.263 28.753 29.762 -1.243 0.000 1.393 154 H HN 0.193 nan 8.280 nan 0.000 0.509 155 F N 2.051 121.563 119.950 -0.730 0.000 2.087 155 F HA -0.209 4.317 4.527 -0.002 0.000 0.299 155 F C 2.227 177.913 175.800 -0.190 0.000 1.100 155 F CA 0.980 58.759 58.000 -0.369 0.000 1.226 155 F CB -0.946 37.947 39.000 -0.178 0.000 0.983 155 F HN 0.128 nan 8.300 nan 0.000 0.479 156 D N -0.100 120.287 120.400 -0.022 0.000 2.097 156 D HA -0.100 4.538 4.640 -0.003 0.000 0.197 156 D C 2.386 178.652 176.300 -0.057 0.000 0.984 156 D CA 1.518 55.497 54.000 -0.035 0.000 0.826 156 D CB -0.722 40.032 40.800 -0.077 0.000 0.973 156 D HN 0.206 nan 8.370 nan 0.000 0.460 157 A N 0.832 123.578 122.820 -0.124 0.000 1.902 157 A HA -0.173 4.145 4.320 -0.003 0.000 0.217 157 A C 1.998 179.674 177.584 0.152 0.000 1.181 157 A CA 1.078 53.076 52.037 -0.065 0.000 0.623 157 A CB -1.056 17.896 19.000 -0.079 0.000 0.818 157 A HN 0.231 nan 8.150 nan 0.000 0.443 158 W N -0.279 121.066 121.300 0.074 0.000 2.342 158 W HA -0.067 4.591 4.660 -0.003 0.000 0.297 158 W C 2.762 179.262 176.519 -0.031 0.000 1.213 158 W CA 0.716 58.087 57.345 0.043 0.000 1.251 158 W CB -1.270 28.208 29.460 0.030 0.000 1.136 158 W HN 0.456 nan 8.180 nan 0.000 0.526 159 A N 0.453 123.388 122.820 0.191 0.000 1.898 159 A HA -0.174 4.145 4.320 -0.003 0.000 0.216 159 A C 2.120 179.707 177.584 0.004 0.000 1.181 159 A CA 1.583 53.666 52.037 0.076 0.000 0.620 159 A CB -0.768 18.262 19.000 0.050 0.000 0.819 159 A HN 0.257 nan 8.150 nan 0.000 0.442 160 R N -1.978 118.485 120.500 -0.062 0.000 2.159 160 R HA -0.132 4.207 4.340 -0.003 0.000 0.237 160 R C 0.742 176.907 176.300 -0.224 0.000 1.131 160 R CA 1.380 57.368 56.100 -0.187 0.000 0.982 160 R CB -0.300 29.809 30.300 -0.318 0.000 0.868 160 R HN 0.632 nan 8.270 nan 0.000 0.453 161 Y N -0.382 119.907 120.300 -0.019 0.000 2.495 161 Y HA 0.220 4.768 4.550 -0.003 0.000 0.293 161 Y C 1.310 177.161 175.900 -0.081 0.000 1.186 161 Y CA 0.224 58.291 58.100 -0.054 0.000 1.266 161 Y CB 0.494 38.913 38.460 -0.069 0.000 1.101 161 Y HN 0.232 nan 8.280 nan 0.000 0.517 162 G N 0.544 109.370 108.800 0.042 0.000 2.147 162 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.244 162 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.244 162 G C 0.014 174.882 174.900 -0.053 0.000 1.005 162 G CA 0.050 45.151 45.100 0.001 0.000 0.713 162 G HN 0.306 nan 8.290 nan 0.000 0.515 163 M N 1.763 121.293 119.600 -0.116 0.000 2.268 163 M HA 0.337 4.815 4.480 -0.003 0.000 0.340 163 M C -2.458 173.794 176.300 -0.080 0.000 1.099 163 M CA -1.766 53.293 55.300 -0.402 0.000 1.053 163 M CB 1.815 33.808 32.600 -1.011 0.000 1.284 163 M HN -0.004 nan 8.290 nan 0.000 0.410 164 P HA 0.358 nan 4.420 nan 0.000 0.282 164 P C -1.135 176.317 177.300 0.253 0.000 1.249 164 P CA -0.564 62.623 63.100 0.146 0.000 0.806 164 P CB 1.492 33.236 31.700 0.073 0.000 0.984 165 L N 2.017 123.290 121.223 0.084 0.000 2.331 165 L HA 0.636 4.974 4.340 -0.003 0.000 0.275 165 L C 1.109 177.843 176.870 -0.227 0.000 1.022 165 L CA -0.188 54.597 54.840 -0.091 0.000 0.812 165 L CB 0.920 42.803 42.059 -0.292 0.000 1.257 165 L HN 0.581 nan 8.230 nan 0.000 0.435 166 G N 0.644 109.278 108.800 -0.277 0.000 2.574 166 G HA2 0.297 4.255 3.960 -0.003 0.000 0.248 166 G HA3 0.297 4.255 3.960 -0.003 0.000 0.248 166 G C -0.566 174.050 174.900 -0.474 0.000 1.422 166 G CA -0.381 44.554 45.100 -0.274 0.000 1.051 166 G HN 0.506 nan 8.290 nan 0.000 0.560 167 S N -0.774 114.720 115.700 -0.343 0.000 2.549 167 S HA 0.256 4.724 4.470 -0.003 0.000 0.279 167 S C -0.332 174.071 174.600 -0.329 0.000 1.321 167 S CA -0.397 57.604 58.200 -0.333 0.000 1.054 167 S CB -0.049 63.028 63.200 -0.205 0.000 0.899 167 S HN 0.251 nan 8.310 nan 0.000 0.497 168 F N 4.219 124.085 119.950 -0.140 0.000 2.705 168 F HA 0.232 4.758 4.527 -0.002 0.000 0.355 168 F C 1.316 176.990 175.800 -0.210 0.000 1.172 168 F CA -0.528 57.395 58.000 -0.128 0.000 1.332 168 F CB -0.710 38.234 39.000 -0.094 0.000 1.621 168 F HN 0.497 nan 8.300 nan 0.000 0.605 169 N N 0.035 118.575 118.700 -0.267 0.000 2.494 169 N HA -0.091 4.648 4.740 -0.003 0.000 0.182 169 N C -0.236 174.821 175.510 -0.755 0.000 1.076 169 N CA 0.711 53.416 53.050 -0.575 0.000 0.908 169 N CB -0.042 37.917 38.487 -0.880 0.000 0.967 169 N HN 0.291 nan 8.380 nan 0.000 0.449 170 Y N -0.952 119.301 120.300 -0.078 0.000 2.686 170 Y HA 0.334 4.882 4.550 -0.003 0.000 0.330 170 Y C 0.440 176.238 175.900 -0.170 0.000 1.082 170 Y CA -1.924 56.067 58.100 -0.182 0.000 1.158 170 Y CB -0.184 38.046 38.460 -0.383 0.000 1.333 170 Y HN -0.058 nan 8.280 nan 0.000 0.519 171 Y N 0.148 120.466 120.300 0.030 0.000 2.469 171 Y HA 0.338 4.887 4.550 -0.003 0.000 0.353 171 Y C -0.013 175.903 175.900 0.028 0.000 1.269 171 Y CA -1.432 56.592 58.100 -0.128 0.000 1.504 171 Y CB 0.277 38.579 38.460 -0.264 0.000 1.369 171 Y HN 0.544 nan 8.280 nan 0.000 0.654 172 M N 4.645 124.434 119.600 0.314 0.000 2.182 172 M HA 0.512 4.991 4.480 -0.003 0.000 0.266 172 M C -2.080 174.528 176.300 0.515 0.000 0.989 172 M CA -0.602 54.906 55.300 0.346 0.000 1.003 172 M CB 1.124 33.896 32.600 0.286 0.000 1.812 172 M HN 0.849 nan 8.290 nan 0.000 0.472 173 I N 1.595 122.442 120.570 0.463 0.000 2.646 173 I HA 0.600 4.768 4.170 -0.003 0.000 0.299 173 I C -0.967 175.351 176.117 0.334 0.000 1.036 173 I CA -1.103 60.438 61.300 0.401 0.000 1.074 173 I CB 2.158 40.348 38.000 0.317 0.000 1.258 173 I HN 0.844 nan 8.210 nan 0.000 0.430 174 M N 5.059 124.836 119.600 0.295 0.000 2.201 174 M HA 0.582 5.060 4.480 -0.003 0.000 0.345 174 M C -0.391 176.061 176.300 0.254 0.000 1.352 174 M CA 0.020 55.454 55.300 0.223 0.000 1.218 174 M CB -0.012 32.706 32.600 0.197 0.000 1.512 174 M HN 0.801 nan 8.290 nan 0.000 0.447 175 A N 3.444 126.389 122.820 0.207 0.000 2.325 175 A HA 0.803 5.121 4.320 -0.003 0.000 0.333 175 A C -0.327 177.385 177.584 0.214 0.000 1.155 175 A CA -0.639 51.515 52.037 0.194 0.000 0.814 175 A CB 0.790 19.849 19.000 0.098 0.000 1.206 175 A HN 0.669 nan 8.150 nan 0.000 0.482 176 T N 1.749 116.470 114.554 0.280 0.000 2.767 176 T HA 0.505 4.853 4.350 -0.003 0.000 0.284 176 T C -0.426 174.177 174.700 -0.162 0.000 0.973 176 T CA -0.168 62.077 62.100 0.241 0.000 0.996 176 T CB 0.701 69.873 68.868 0.507 0.000 0.927 176 T HN 0.700 nan 8.240 nan 0.000 0.456 177 E N 1.988 121.981 120.200 -0.345 0.000 2.256 177 E HA 0.635 4.983 4.350 -0.003 0.000 0.268 177 E C -0.782 175.315 176.600 -0.838 0.000 0.877 177 E CA -0.825 55.125 56.400 -0.749 0.000 0.757 177 E CB 1.483 30.955 29.700 -0.380 0.000 1.183 177 E HN 0.763 nan 8.360 nan 0.000 0.418 178 G N 2.370 110.413 108.800 -1.260 0.000 2.574 178 G HA2 0.505 4.463 3.960 -0.003 0.000 0.299 178 G HA3 0.505 4.463 3.960 -0.003 0.000 0.299 178 G C -2.156 172.616 174.900 -0.214 0.000 1.298 178 G CA -0.541 44.196 45.100 -0.605 0.000 0.952 178 G HN 0.431 nan 8.290 nan 0.000 0.477 179 Y N 0.742 120.953 120.300 -0.149 0.000 2.361 179 Y HA 0.303 4.852 4.550 -0.003 0.000 0.328 179 Y C 0.263 176.181 175.900 0.030 0.000 1.044 179 Y CA -0.503 57.560 58.100 -0.061 0.000 1.085 179 Y CB 1.549 39.944 38.460 -0.108 0.000 1.194 179 Y HN 0.765 nan 8.280 nan 0.000 0.438 180 Q N 3.441 123.059 119.800 -0.303 0.000 2.439 180 Q HA -0.200 4.138 4.340 -0.003 0.000 0.361 180 Q C -0.576 175.462 176.000 0.063 0.000 1.408 180 Q CA 1.279 56.985 55.803 -0.161 0.000 1.052 180 Q CB -1.769 26.848 28.738 -0.201 0.000 1.233 180 Q HN 0.742 nan 8.270 nan 0.000 0.347 181 S N -2.050 113.755 115.700 0.176 0.000 2.694 181 S HA 0.768 5.236 4.470 -0.003 0.000 0.273 181 S C -0.824 174.018 174.600 0.404 0.000 1.180 181 S CA -0.461 57.902 58.200 0.271 0.000 0.864 181 S CB 2.184 65.583 63.200 0.332 0.000 1.198 181 S HN 0.236 nan 8.310 nan 0.000 0.499 182 S N -1.174 114.671 115.700 0.242 0.000 2.667 182 S HA 1.055 5.524 4.470 -0.003 0.000 0.292 182 S C 0.174 174.340 174.600 -0.724 0.000 1.126 182 S CA -0.186 57.898 58.200 -0.192 0.000 0.881 182 S CB 1.266 64.354 63.200 -0.186 0.000 1.132 182 S HN 1.971 nan 8.310 nan 0.000 0.492 183 G N 0.586 108.443 108.800 -1.570 0.000 2.350 183 G HA2 0.455 4.413 3.960 -0.003 0.000 0.276 183 G HA3 0.455 4.413 3.960 -0.003 0.000 0.276 183 G C -1.232 172.633 174.900 -1.724 0.000 1.313 183 G CA 0.009 44.213 45.100 -1.494 0.000 0.903 183 G HN 1.577 nan 8.290 nan 0.000 0.490 184 S N -1.694 113.368 115.700 -1.063 0.000 2.588 184 S HA 0.949 5.417 4.470 -0.003 0.000 0.269 184 S C -0.586 174.059 174.600 0.074 0.000 1.157 184 S CA 0.561 58.560 58.200 -0.334 0.000 0.824 184 S CB 1.462 64.543 63.200 -0.198 0.000 1.126 184 S HN 2.584 nan 8.310 nan 0.000 0.464 185 S N -0.073 115.802 115.700 0.291 0.000 2.550 185 S HA 0.820 5.289 4.470 -0.003 0.000 0.270 185 S C -1.183 173.508 174.600 0.152 0.000 1.145 185 S CA -0.400 57.988 58.200 0.313 0.000 0.852 185 S CB 1.494 65.035 63.200 0.569 0.000 1.119 185 S HN 1.750 nan 8.310 nan 0.000 0.465 186 S N 1.480 117.224 115.700 0.073 0.000 2.750 186 S HA 0.717 5.185 4.470 -0.003 0.000 0.276 186 S C -1.624 172.924 174.600 -0.086 0.000 1.165 186 S CA -0.502 57.668 58.200 -0.050 0.000 1.047 186 S CB 0.002 63.193 63.200 -0.015 0.000 1.056 186 S HN 0.714 nan 8.310 nan 0.000 0.481 187 I N 3.353 123.746 120.570 -0.295 0.000 2.686 187 I HA 0.557 4.725 4.170 -0.003 0.000 0.295 187 I C -0.081 175.949 176.117 -0.145 0.000 1.114 187 I CA 0.090 61.294 61.300 -0.161 0.000 1.038 187 I CB 2.641 40.580 38.000 -0.102 0.000 1.238 187 I HN 0.643 nan 8.210 nan 0.000 0.420 188 S N 0.000 115.705 115.700 0.009 0.000 2.498 188 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 188 S CA 0.000 58.209 58.200 0.015 0.000 1.107 188 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 188 S HN 0.000 nan 8.310 nan 0.000 0.517