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 1u05_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSKLIVPQWP LPKGVAACSS TRIGGVSLPP YDSLNLGAHC GDNPDHVEEN DATA SEQUENCE RKRLFAAGNL PSKPVWLEQV HGKDVLKLTG EPYASKRADA SYSNTPGTVC DATA SEQUENCE AVMTADCLPV LFCNRAGTEV AAVHAGWRGL CAGVLEETVS CFADKPENIL DATA SEQUENCE AWLGPAIGPR AFEVGAEVRE AFMAVDAKAS AAFIQHGDKY LADIYQLARQ DATA SEQUENCE RLANVGVEQI FGGDRCTYTE NETFFSYRRD KTTGRMASFI WLI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.016 0.000 1.302 2 S N 2.150 117.848 115.700 -0.004 0.000 2.506 2 S HA 0.377 4.847 4.470 0.000 0.000 0.291 2 S C 0.110 174.717 174.600 0.011 0.000 1.230 2 S CA -0.018 58.185 58.200 0.005 0.000 1.107 2 S CB 0.289 63.497 63.200 0.014 0.000 0.942 2 S HN 0.362 nan 8.310 nan 0.000 0.502 3 K N 3.515 123.917 120.400 0.003 0.000 2.276 3 K HA 0.478 4.798 4.320 0.000 0.000 0.283 3 K C -0.854 175.768 176.600 0.036 0.000 1.044 3 K CA -0.457 55.833 56.287 0.005 0.000 0.944 3 K CB 0.875 33.359 32.500 -0.026 0.000 1.012 3 K HN 0.453 nan 8.250 nan 0.000 0.472 4 L N 4.720 125.973 121.223 0.051 0.000 2.381 4 L HA 0.447 4.787 4.340 0.000 0.000 0.274 4 L C -0.956 175.963 176.870 0.082 0.000 0.988 4 L CA -0.502 54.391 54.840 0.088 0.000 0.824 4 L CB 1.465 43.577 42.059 0.089 0.000 1.263 4 L HN 0.592 nan 8.230 nan 0.000 0.410 5 I N 4.650 125.293 120.570 0.122 0.000 2.529 5 I HA 0.241 4.411 4.170 0.000 0.000 0.284 5 I C -0.427 175.695 176.117 0.007 0.000 1.082 5 I CA -0.313 61.051 61.300 0.107 0.000 1.406 5 I CB 1.108 39.242 38.000 0.225 0.000 1.405 5 I HN 0.213 nan 8.210 nan 0.000 0.548 6 V N 8.220 128.089 119.914 -0.074 0.000 2.350 6 V HA 0.261 4.381 4.120 0.000 0.000 0.285 6 V C -2.165 173.670 176.094 -0.432 0.000 1.014 6 V CA -1.843 60.335 62.300 -0.204 0.000 0.831 6 V CB 1.234 32.991 31.823 -0.109 0.000 1.000 6 V HN 0.612 nan 8.190 nan 0.000 0.433 7 P HA 0.014 nan 4.420 nan 0.000 0.258 7 P C -0.303 176.496 177.300 -0.836 0.000 1.172 7 P CA 0.112 62.068 63.100 -1.907 0.000 0.762 7 P CB 0.247 30.265 31.700 -2.803 0.000 0.764 8 Q N 3.984 123.579 119.800 -0.342 0.000 2.534 8 Q HA 0.181 4.521 4.340 0.000 0.000 0.223 8 Q C -0.371 175.639 176.000 0.017 0.000 1.239 8 Q CA 0.358 56.146 55.803 -0.024 0.000 0.936 8 Q CB -0.197 28.611 28.738 0.117 0.000 1.457 8 Q HN 0.516 nan 8.270 nan 0.000 0.547 9 W N 1.169 122.228 121.300 -0.401 0.000 3.066 9 W HA 0.454 5.115 4.660 0.000 0.000 0.330 9 W C -3.010 173.187 176.519 -0.536 0.000 1.253 9 W CA -2.558 54.295 57.345 -0.820 0.000 1.187 9 W CB -0.629 28.273 29.460 -0.930 0.000 1.434 9 W HN 0.079 nan 8.180 nan 0.000 0.572 10 P HA 0.115 nan 4.420 nan 0.000 0.235 10 P C 0.260 177.223 177.300 -0.561 0.000 1.720 10 P CA -0.035 62.835 63.100 -0.385 0.000 1.003 10 P CB -0.518 31.030 31.700 -0.255 0.000 1.968 11 L N 2.645 123.468 121.223 -0.667 0.000 2.706 11 L HA 0.028 4.368 4.340 0.000 0.000 0.282 11 L C -2.042 174.568 176.870 -0.433 0.000 1.219 11 L CA -0.717 53.693 54.840 -0.717 0.000 0.935 11 L CB -0.545 41.318 42.059 -0.327 0.000 1.204 11 L HN 0.146 nan 8.230 nan 0.000 0.491 12 P HA 0.141 nan 4.420 nan 0.000 0.275 12 P C 0.162 177.346 177.300 -0.194 0.000 1.228 12 P CA -0.375 62.572 63.100 -0.256 0.000 0.786 12 P CB 0.677 32.242 31.700 -0.225 0.000 0.927 13 K N 1.553 121.870 120.400 -0.138 0.000 2.097 13 K HA -0.187 4.133 4.320 0.000 0.000 0.214 13 K C 1.694 178.232 176.600 -0.102 0.000 1.052 13 K CA 2.102 58.325 56.287 -0.105 0.000 0.932 13 K CB -0.801 31.654 32.500 -0.075 0.000 0.716 13 K HN 0.642 nan 8.250 nan 0.000 0.455 14 G N 0.410 109.150 108.800 -0.100 0.000 3.518 14 G HA2 0.278 4.238 3.960 0.000 0.000 0.273 14 G HA3 0.278 4.238 3.960 0.000 0.000 0.273 14 G C -0.497 174.323 174.900 -0.133 0.000 1.199 14 G CA -0.317 44.729 45.100 -0.089 0.000 0.899 14 G HN -0.022 nan 8.290 nan 0.000 0.533 15 V N 0.162 119.959 119.914 -0.195 0.000 2.680 15 V HA 0.826 4.946 4.120 0.000 0.000 0.309 15 V C -0.241 175.619 176.094 -0.391 0.000 1.052 15 V CA -0.866 61.263 62.300 -0.284 0.000 0.908 15 V CB 1.717 33.392 31.823 -0.247 0.000 1.001 15 V HN 0.351 nan 8.190 nan 0.000 0.431 16 A N 3.151 125.535 122.820 -0.728 0.000 2.393 16 A HA 1.009 5.329 4.320 0.000 0.000 0.306 16 A C -0.524 176.381 177.584 -1.132 0.000 1.050 16 A CA -0.200 51.300 52.037 -0.895 0.000 0.724 16 A CB 1.792 20.184 19.000 -1.013 0.000 1.248 16 A HN 1.593 nan 8.150 nan 0.000 0.424 17 A N 0.611 123.106 122.820 -0.542 0.000 2.486 17 A HA 0.827 5.147 4.320 0.000 0.000 0.300 17 A C -0.471 177.044 177.584 -0.115 0.000 1.048 17 A CA -0.030 51.843 52.037 -0.273 0.000 0.696 17 A CB 0.848 19.789 19.000 -0.099 0.000 1.278 17 A HN 2.513 nan 8.150 nan 0.000 0.405 18 C N -0.241 119.121 119.300 0.104 0.000 3.082 18 C HA 0.913 5.373 4.460 0.000 0.000 0.324 18 C C -0.443 174.737 174.990 0.316 0.000 1.210 18 C CA -0.595 58.518 59.018 0.159 0.000 1.366 18 C CB 0.953 28.835 27.740 0.237 0.000 1.756 18 C HN 1.240 nan 8.230 nan 0.000 0.485 19 S N 1.276 117.128 115.700 0.254 0.000 2.521 19 S HA 0.846 5.316 4.470 0.000 0.000 0.295 19 S C -0.060 174.751 174.600 0.353 0.000 1.098 19 S CA 0.066 58.468 58.200 0.336 0.000 0.999 19 S CB 1.506 64.905 63.200 0.332 0.000 1.034 19 S HN 1.753 nan 8.310 nan 0.000 0.483 20 S N 2.706 118.653 115.700 0.411 0.000 2.672 20 S HA 0.796 5.266 4.470 0.000 0.000 0.276 20 S C 0.241 175.045 174.600 0.339 0.000 1.207 20 S CA -0.326 58.091 58.200 0.362 0.000 1.002 20 S CB 1.203 64.654 63.200 0.418 0.000 0.998 20 S HN 0.908 nan 8.310 nan 0.000 0.542 21 T N -2.089 112.594 114.554 0.214 0.000 2.883 21 T HA 0.497 4.847 4.350 0.000 0.000 0.284 21 T C 0.687 175.368 174.700 -0.032 0.000 1.041 21 T CA -1.094 61.054 62.100 0.079 0.000 1.007 21 T CB 1.178 69.973 68.868 -0.122 0.000 1.220 21 T HN 0.852 nan 8.240 nan 0.000 0.552 22 R N 0.125 120.440 120.500 -0.308 0.000 2.325 22 R HA 0.327 4.667 4.340 0.000 0.000 0.214 22 R C 0.009 176.180 176.300 -0.215 0.000 0.961 22 R CA -0.036 55.761 56.100 -0.506 0.000 1.086 22 R CB -0.669 28.893 30.300 -1.230 0.000 1.037 22 R HN 0.580 nan 8.270 nan 0.000 0.493 23 I N 0.436 120.925 120.570 -0.135 0.000 2.498 23 I HA 0.337 4.507 4.170 0.000 0.000 0.301 23 I C 0.706 176.806 176.117 -0.028 0.000 0.984 23 I CA -0.024 61.226 61.300 -0.084 0.000 1.204 23 I CB 1.890 39.827 38.000 -0.106 0.000 1.362 23 I HN 0.395 nan 8.210 nan 0.000 0.471 24 G N 3.471 112.256 108.800 -0.025 0.000 2.137 24 G HA2 -0.164 3.796 3.960 0.000 0.000 0.237 24 G HA3 -0.164 3.796 3.960 0.000 0.000 0.237 24 G C 0.317 175.210 174.900 -0.010 0.000 1.002 24 G CA 0.033 45.123 45.100 -0.016 0.000 0.702 24 G HN 1.019 nan 8.290 nan 0.000 0.515 25 G N -1.813 106.986 108.800 -0.001 0.000 2.773 25 G HA2 0.609 4.569 3.960 0.000 0.000 0.186 25 G HA3 0.609 4.569 3.960 0.000 0.000 0.186 25 G C 0.764 175.629 174.900 -0.058 0.000 1.411 25 G CA 0.692 45.787 45.100 -0.008 0.000 1.054 25 G HN 1.119 nan 8.290 nan 0.000 0.579 26 V N -0.696 119.150 119.914 -0.113 0.000 3.432 26 V HA 0.305 4.425 4.120 0.000 0.000 0.290 26 V C 0.627 176.446 176.094 -0.460 0.000 1.591 26 V CA 0.220 62.364 62.300 -0.260 0.000 1.069 26 V CB 0.279 31.922 31.823 -0.301 0.000 0.892 26 V HN 0.507 nan 8.190 nan 0.000 0.436 27 S N 1.445 117.023 115.700 -0.205 0.000 2.603 27 S HA 0.607 5.077 4.470 0.000 0.000 0.268 27 S C -0.197 174.452 174.600 0.082 0.000 1.317 27 S CA -0.145 58.044 58.200 -0.018 0.000 1.012 27 S CB 1.023 64.312 63.200 0.149 0.000 0.926 27 S HN 0.373 nan 8.310 nan 0.000 0.539 28 L N 1.554 122.898 121.223 0.203 0.000 2.332 28 L HA 0.506 4.846 4.340 0.000 0.000 0.269 28 L C -2.480 174.495 176.870 0.174 0.000 1.016 28 L CA -2.812 52.125 54.840 0.162 0.000 0.809 28 L CB 0.443 42.598 42.059 0.160 0.000 1.280 28 L HN 0.306 nan 8.230 nan 0.000 0.447 29 P HA -0.021 nan 4.420 nan 0.000 0.266 29 P C -2.050 175.198 177.300 -0.085 0.000 1.186 29 P CA -0.494 62.609 63.100 0.004 0.000 0.767 29 P CB -0.041 31.658 31.700 -0.002 0.000 0.820 30 P HA 0.023 nan 4.420 nan 0.000 0.255 30 P C -0.494 176.592 177.300 -0.358 0.000 1.301 30 P CA 0.753 63.634 63.100 -0.365 0.000 0.817 30 P CB -0.026 31.405 31.700 -0.449 0.000 1.259 31 Y N 0.419 120.764 120.300 0.075 0.000 2.720 31 Y HA 0.127 4.677 4.550 -0.000 0.000 0.277 31 Y C 0.592 176.629 175.900 0.229 0.000 1.144 31 Y CA -1.485 56.655 58.100 0.068 0.000 1.221 31 Y CB -0.466 37.957 38.460 -0.063 0.000 1.163 31 Y HN -0.044 nan 8.280 nan 0.000 0.537 32 D N 0.033 120.616 120.400 0.306 0.000 2.536 32 D HA -0.059 4.581 4.640 0.000 0.000 0.260 32 D C 0.344 176.791 176.300 0.245 0.000 1.270 32 D CA 0.548 54.681 54.000 0.221 0.000 0.934 32 D CB 1.373 42.241 40.800 0.113 0.000 1.129 32 D HN 0.223 nan 8.370 nan 0.000 0.533 33 S N 1.226 117.056 115.700 0.217 0.000 3.600 33 S HA 0.032 4.502 4.470 0.000 0.000 0.179 33 S C 0.714 175.418 174.600 0.174 0.000 0.816 33 S CA -0.510 57.761 58.200 0.119 0.000 0.916 33 S CB 0.038 63.255 63.200 0.030 0.000 1.164 33 S HN 0.348 nan 8.310 nan 0.000 0.709 34 L N 4.326 125.663 121.223 0.190 0.000 2.511 34 L HA 0.264 4.604 4.340 0.000 0.000 0.239 34 L C 0.164 177.259 176.870 0.376 0.000 1.400 34 L CA 0.158 55.126 54.840 0.212 0.000 1.226 34 L CB -1.445 40.704 42.059 0.149 0.000 1.475 34 L HN 0.315 nan 8.230 nan 0.000 0.428 35 N N 1.397 120.268 118.700 0.286 0.000 2.406 35 N HA 0.075 4.815 4.740 0.000 0.000 0.251 35 N C 0.686 176.202 175.510 0.009 0.000 1.069 35 N CA -0.356 52.754 53.050 0.099 0.000 0.947 35 N CB 0.723 39.139 38.487 -0.117 0.000 1.111 35 N HN 0.502 nan 8.380 nan 0.000 0.497 36 L N 2.680 123.926 121.223 0.039 0.000 2.509 36 L HA 0.217 4.557 4.340 0.000 0.000 0.222 36 L C 1.497 178.240 176.870 -0.213 0.000 1.123 36 L CA -0.221 54.610 54.840 -0.014 0.000 0.856 36 L CB -0.097 42.063 42.059 0.168 0.000 0.985 36 L HN 0.523 nan 8.230 nan 0.000 0.456 37 G N -0.278 108.380 108.800 -0.236 0.000 2.380 37 G HA2 0.360 4.320 3.960 0.000 0.000 0.262 37 G HA3 0.360 4.320 3.960 0.000 0.000 0.262 37 G C 0.552 175.231 174.900 -0.368 0.000 1.243 37 G CA 0.169 45.080 45.100 -0.314 0.000 0.865 37 G HN 0.240 nan 8.290 nan 0.000 0.513 38 A N 2.400 124.919 122.820 -0.502 0.000 2.423 38 A HA 0.292 4.612 4.320 0.000 0.000 0.246 38 A C 0.763 177.878 177.584 -0.782 0.000 1.278 38 A CA -0.126 51.546 52.037 -0.608 0.000 0.903 38 A CB 0.065 18.680 19.000 -0.642 0.000 0.997 38 A HN 0.711 nan 8.150 nan 0.000 0.510 39 H N -1.163 117.801 119.070 -0.177 0.000 2.665 39 H HA 0.141 4.697 4.556 0.000 0.000 0.248 39 H C 0.475 175.749 175.328 -0.091 0.000 1.175 39 H CA 0.306 56.280 56.048 -0.123 0.000 0.952 39 H CB -0.084 29.613 29.762 -0.109 0.000 1.883 39 H HN 0.606 nan 8.280 nan 0.000 0.623 40 C N -2.084 117.178 119.300 -0.064 0.000 3.385 40 C HA 0.654 5.114 4.460 0.000 0.000 0.288 40 C C 1.759 176.779 174.990 0.050 0.000 1.429 40 C CA 0.027 59.063 59.018 0.031 0.000 1.778 40 C CB -0.223 27.561 27.740 0.074 0.000 2.503 40 C HN 0.624 nan 8.230 nan 0.000 0.646 41 G N 1.174 109.916 108.800 -0.096 0.000 2.159 41 G HA2 -0.181 3.779 3.960 0.000 0.000 0.227 41 G HA3 -0.181 3.779 3.960 0.000 0.000 0.227 41 G C -0.352 174.392 174.900 -0.260 0.000 0.986 41 G CA 0.346 45.411 45.100 -0.057 0.000 0.651 41 G HN 0.564 nan 8.290 nan 0.000 0.523 42 D N 0.353 120.307 120.400 -0.744 0.000 2.371 42 D HA 0.283 4.923 4.640 0.000 0.000 0.242 42 D C 0.739 176.835 176.300 -0.340 0.000 1.218 42 D CA -0.476 53.012 54.000 -0.853 0.000 0.945 42 D CB 0.350 40.502 40.800 -1.081 0.000 1.137 42 D HN 0.108 nan 8.370 nan 0.000 0.464 43 N N 1.775 120.343 118.700 -0.220 0.000 2.427 43 N HA 0.005 4.745 4.740 0.000 0.000 0.269 43 N C -1.734 173.658 175.510 -0.196 0.000 1.235 43 N CA -1.230 51.690 53.050 -0.216 0.000 0.934 43 N CB 1.028 39.288 38.487 -0.378 0.000 1.121 43 N HN 0.235 nan 8.380 nan 0.000 0.480 44 P HA -0.172 nan 4.420 nan 0.000 0.218 44 P C 0.188 177.426 177.300 -0.103 0.000 1.146 44 P CA 1.309 64.324 63.100 -0.141 0.000 0.820 44 P CB 0.487 32.115 31.700 -0.120 0.000 0.778 45 D N -1.453 118.883 120.400 -0.106 0.000 2.213 45 D HA -0.083 4.557 4.640 0.000 0.000 0.205 45 D C 2.048 178.374 176.300 0.044 0.000 0.961 45 D CA 0.757 54.728 54.000 -0.048 0.000 0.853 45 D CB -0.699 40.065 40.800 -0.059 0.000 0.967 45 D HN 0.446 nan 8.370 nan 0.000 0.496 46 H N 0.313 119.342 119.070 -0.069 0.000 2.357 46 H HA -0.049 4.507 4.556 -0.000 0.000 0.301 46 H C 2.253 177.532 175.328 -0.082 0.000 1.082 46 H CA 0.560 56.571 56.048 -0.062 0.000 1.342 46 H CB 0.445 30.176 29.762 -0.052 0.000 1.389 46 H HN -0.081 nan 8.280 nan 0.000 0.511 47 V N 1.194 121.117 119.914 0.015 0.000 2.469 47 V HA -0.211 3.909 4.120 0.000 0.000 0.251 47 V C 2.161 178.212 176.094 -0.072 0.000 1.064 47 V CA 1.570 63.828 62.300 -0.070 0.000 1.066 47 V CB -0.263 31.469 31.823 -0.152 0.000 0.667 47 V HN 0.433 nan 8.190 nan 0.000 0.461 48 E N -0.108 120.060 120.200 -0.053 0.000 2.072 48 E HA -0.195 4.155 4.350 0.000 0.000 0.190 48 E C 2.242 178.795 176.600 -0.079 0.000 0.982 48 E CA 1.137 57.503 56.400 -0.057 0.000 0.803 48 E CB -0.139 29.543 29.700 -0.030 0.000 0.755 48 E HN 0.629 nan 8.360 nan 0.000 0.453 49 E N 1.424 121.599 120.200 -0.041 0.000 2.051 49 E HA -0.144 4.206 4.350 0.000 0.000 0.192 49 E C 1.672 178.215 176.600 -0.094 0.000 0.991 49 E CA 1.243 57.612 56.400 -0.050 0.000 0.799 49 E CB -0.217 29.477 29.700 -0.011 0.000 0.748 49 E HN 0.131 nan 8.360 nan 0.000 0.449 50 N N 0.445 119.096 118.700 -0.082 0.000 2.104 50 N HA -0.151 4.589 4.740 0.000 0.000 0.190 50 N C 1.895 177.297 175.510 -0.180 0.000 1.024 50 N CA 1.289 54.290 53.050 -0.082 0.000 0.853 50 N CB -0.342 38.132 38.487 -0.022 0.000 1.008 50 N HN 0.201 nan 8.380 nan 0.000 0.424 51 R N 1.099 121.433 120.500 -0.276 0.000 2.073 51 R HA -0.055 4.285 4.340 0.000 0.000 0.234 51 R C 2.225 177.874 176.300 -1.086 0.000 1.134 51 R CA 1.100 56.786 56.100 -0.690 0.000 0.952 51 R CB -0.208 29.780 30.300 -0.519 0.000 0.850 51 R HN 0.286 nan 8.270 nan 0.000 0.433 52 K N 1.097 121.170 120.400 -0.545 0.000 2.103 52 K HA -0.175 4.145 4.320 0.000 0.000 0.207 52 K C 2.026 178.490 176.600 -0.226 0.000 1.048 52 K CA 1.443 57.538 56.287 -0.320 0.000 0.930 52 K CB 0.053 32.471 32.500 -0.137 0.000 0.716 52 K HN 0.100 nan 8.250 nan 0.000 0.444 53 R N 0.369 120.752 120.500 -0.196 0.000 2.090 53 R HA -0.049 4.291 4.340 0.000 0.000 0.228 53 R C 2.505 178.755 176.300 -0.083 0.000 1.110 53 R CA 1.187 57.225 56.100 -0.103 0.000 0.973 53 R CB -0.300 29.957 30.300 -0.071 0.000 0.869 53 R HN 0.271 nan 8.270 nan 0.000 0.440 54 L N 0.204 121.348 121.223 -0.132 0.000 2.156 54 L HA -0.025 4.315 4.340 0.000 0.000 0.208 54 L C 1.812 178.713 176.870 0.051 0.000 1.095 54 L CA 1.217 56.039 54.840 -0.030 0.000 0.770 54 L CB -0.119 41.955 42.059 0.024 0.000 0.914 54 L HN 0.113 nan 8.230 nan 0.000 0.439 55 F N -0.114 119.749 119.950 -0.145 0.000 2.171 55 F HA -0.209 4.318 4.527 0.000 0.000 0.300 55 F C 2.629 178.333 175.800 -0.159 0.000 1.090 55 F CA 0.309 58.175 58.000 -0.225 0.000 1.293 55 F CB -0.453 38.434 39.000 -0.188 0.000 1.013 55 F HN 0.265 nan 8.300 nan 0.000 0.486 56 A N 0.532 123.403 122.820 0.084 0.000 1.873 56 A HA -0.091 4.229 4.320 0.000 0.000 0.215 56 A C 2.375 179.974 177.584 0.027 0.000 1.186 56 A CA 1.546 53.603 52.037 0.034 0.000 0.616 56 A CB -1.157 17.852 19.000 0.014 0.000 0.823 56 A HN 0.308 nan 8.150 nan 0.000 0.442 57 A N -0.635 122.200 122.820 0.026 0.000 1.940 57 A HA 0.070 4.390 4.320 0.000 0.000 0.219 57 A C 2.239 179.854 177.584 0.050 0.000 1.176 57 A CA 1.943 54.000 52.037 0.033 0.000 0.631 57 A CB -1.165 17.855 19.000 0.034 0.000 0.814 57 A HN 0.836 nan 8.150 nan 0.000 0.446 58 G N -1.685 107.144 108.800 0.049 0.000 2.985 58 G HA2 0.112 4.072 3.960 0.000 0.000 0.209 58 G HA3 0.112 4.072 3.960 0.000 0.000 0.209 58 G C 0.459 175.430 174.900 0.119 0.000 1.165 58 G CA 0.399 45.554 45.100 0.092 0.000 0.776 58 G HN 0.490 nan 8.290 nan 0.000 0.541 59 N N -0.136 118.589 118.700 0.043 0.000 2.727 59 N HA -0.130 4.610 4.740 0.000 0.000 0.249 59 N C 0.119 175.591 175.510 -0.063 0.000 1.048 59 N CA 0.510 53.580 53.050 0.033 0.000 0.714 59 N CB -1.334 37.216 38.487 0.106 0.000 0.959 59 N HN 0.321 nan 8.380 nan 0.000 0.544 60 L N 1.135 122.172 121.223 -0.310 0.000 2.455 60 L HA 0.068 4.408 4.340 0.000 0.000 0.272 60 L C -0.144 176.398 176.870 -0.547 0.000 1.174 60 L CA -0.910 53.454 54.840 -0.794 0.000 0.869 60 L CB 0.085 41.583 42.059 -0.936 0.000 1.130 60 L HN -0.034 nan 8.230 nan 0.000 0.474 61 P HA -0.070 nan 4.420 nan 0.000 0.221 61 P C 0.233 177.347 177.300 -0.309 0.000 1.150 61 P CA 0.753 63.658 63.100 -0.325 0.000 0.800 61 P CB 0.436 31.984 31.700 -0.253 0.000 0.787 62 S N -2.348 113.090 115.700 -0.437 0.000 2.643 62 S HA 0.435 4.905 4.470 0.000 0.000 0.270 62 S C -0.852 173.444 174.600 -0.507 0.000 1.166 62 S CA -1.134 56.853 58.200 -0.355 0.000 0.815 62 S CB 1.394 64.445 63.200 -0.249 0.000 1.139 62 S HN -0.187 nan 8.310 nan 0.000 0.472 63 K N 2.184 122.340 120.400 -0.406 0.000 2.448 63 K HA 0.280 4.600 4.320 0.000 0.000 0.278 63 K C -2.285 173.983 176.600 -0.553 0.000 1.009 63 K CA -1.138 54.834 56.287 -0.525 0.000 0.995 63 K CB -0.092 32.285 32.500 -0.205 0.000 0.917 63 K HN 0.438 nan 8.250 nan 0.000 0.481 64 P HA -0.029 nan 4.420 nan 0.000 0.268 64 P C -0.455 176.474 177.300 -0.618 0.000 1.205 64 P CA -0.212 62.453 63.100 -0.725 0.000 0.771 64 P CB 0.628 31.737 31.700 -0.984 0.000 0.858 65 V N 3.682 123.369 119.914 -0.377 0.000 2.222 65 V HA 0.067 4.187 4.120 0.000 0.000 0.253 65 V C 0.423 176.445 176.094 -0.120 0.000 1.210 65 V CA -0.510 61.675 62.300 -0.192 0.000 1.079 65 V CB -1.594 30.159 31.823 -0.118 0.000 1.265 65 V HN 0.521 nan 8.190 nan 0.000 0.494 66 W N 4.077 125.389 121.300 0.020 0.000 2.223 66 W HA 0.339 4.999 4.660 -0.000 0.000 0.334 66 W C 0.413 176.920 176.519 -0.020 0.000 1.334 66 W CA -0.486 56.872 57.345 0.021 0.000 1.246 66 W CB 0.254 29.751 29.460 0.063 0.000 1.184 66 W HN 0.355 nan 8.180 nan 0.000 0.563 67 L N 2.235 123.600 121.223 0.236 0.000 2.416 67 L HA 0.338 4.678 4.340 0.000 0.000 0.263 67 L C 0.294 177.206 176.870 0.068 0.000 1.065 67 L CA -1.065 53.829 54.840 0.089 0.000 0.798 67 L CB 0.571 42.659 42.059 0.048 0.000 1.267 67 L HN 0.342 nan 8.230 nan 0.000 0.467 68 E N 1.059 121.269 120.200 0.017 0.000 2.042 68 E HA 0.178 4.528 4.350 0.000 0.000 0.260 68 E C -1.056 175.527 176.600 -0.028 0.000 0.975 68 E CA -0.277 56.112 56.400 -0.017 0.000 0.799 68 E CB 0.851 30.538 29.700 -0.022 0.000 1.131 68 E HN 0.383 nan 8.360 nan 0.000 0.423 69 Q N 1.480 121.244 119.800 -0.060 0.000 2.281 69 Q HA 0.048 4.388 4.340 0.000 0.000 0.267 69 Q C 0.689 176.678 176.000 -0.017 0.000 1.053 69 Q CA -0.092 55.656 55.803 -0.092 0.000 0.905 69 Q CB 0.798 29.352 28.738 -0.307 0.000 1.195 69 Q HN 0.467 nan 8.270 nan 0.000 0.398 70 V N -0.266 119.673 119.914 0.041 0.000 3.085 70 V HA 0.198 4.318 4.120 0.000 0.000 0.345 70 V C -0.322 175.887 176.094 0.191 0.000 1.397 70 V CA -0.399 61.959 62.300 0.097 0.000 1.165 70 V CB -0.516 31.327 31.823 0.033 0.000 1.153 70 V HN 0.994 nan 8.190 nan 0.000 0.495 71 H N 0.146 119.249 119.070 0.056 0.000 2.822 71 H HA -0.143 4.413 4.556 -0.000 0.000 0.295 71 H C 1.249 176.548 175.328 -0.048 0.000 1.151 71 H CA 1.072 57.151 56.048 0.050 0.000 1.151 71 H CB -1.401 28.352 29.762 -0.016 0.000 1.343 71 H HN 0.807 nan 8.280 nan 0.000 0.382 72 G N 0.205 109.031 108.800 0.043 0.000 2.773 72 G HA2 0.459 4.419 3.960 0.000 0.000 0.186 72 G HA3 0.459 4.419 3.960 0.000 0.000 0.186 72 G C 0.583 175.475 174.900 -0.014 0.000 1.411 72 G CA -0.169 44.928 45.100 -0.005 0.000 1.054 72 G HN 0.359 nan 8.290 nan 0.000 0.579 73 K N -0.386 120.010 120.400 -0.007 0.000 2.644 73 K HA 0.286 4.606 4.320 0.000 0.000 0.198 73 K C -1.088 175.522 176.600 0.017 0.000 1.113 73 K CA -0.452 55.837 56.287 0.003 0.000 1.073 73 K CB 0.752 33.249 32.500 -0.006 0.000 0.811 73 K HN 0.149 nan 8.250 nan 0.000 0.508 74 D N 1.779 122.191 120.400 0.020 0.000 2.256 74 D HA 0.151 4.791 4.640 0.000 0.000 0.250 74 D C -0.325 175.998 176.300 0.039 0.000 1.093 74 D CA -0.301 53.713 54.000 0.024 0.000 0.882 74 D CB 2.313 43.124 40.800 0.018 0.000 1.185 74 D HN -0.099 nan 8.370 nan 0.000 0.437 75 V N 2.776 122.715 119.914 0.043 0.000 2.435 75 V HA 0.200 4.320 4.120 0.000 0.000 0.290 75 V C -0.069 176.060 176.094 0.058 0.000 1.030 75 V CA -0.883 61.456 62.300 0.066 0.000 0.881 75 V CB 1.633 33.499 31.823 0.073 0.000 0.983 75 V HN 0.314 nan 8.190 nan 0.000 0.445 76 L N 6.186 127.444 121.223 0.058 0.000 2.277 76 L HA 0.486 4.826 4.340 0.000 0.000 0.284 76 L C 0.147 177.063 176.870 0.078 0.000 1.028 76 L CA -0.112 54.747 54.840 0.032 0.000 0.835 76 L CB 0.632 42.657 42.059 -0.057 0.000 1.215 76 L HN 0.521 nan 8.230 nan 0.000 0.425 77 K N 6.320 126.800 120.400 0.134 0.000 2.378 77 K HA 0.208 4.528 4.320 0.000 0.000 0.288 77 K C -0.234 176.499 176.600 0.221 0.000 1.057 77 K CA -0.014 56.408 56.287 0.224 0.000 0.971 77 K CB 0.466 33.099 32.500 0.221 0.000 0.975 77 K HN 0.654 nan 8.250 nan 0.000 0.475 78 L N 4.326 125.656 121.223 0.178 0.000 2.511 78 L HA -0.010 4.330 4.340 0.000 0.000 0.239 78 L C 1.598 178.618 176.870 0.249 0.000 1.400 78 L CA -0.148 54.842 54.840 0.250 0.000 1.226 78 L CB -1.196 40.930 42.059 0.110 0.000 1.475 78 L HN 0.769 nan 8.230 nan 0.000 0.428 79 T N -3.078 111.630 114.554 0.256 0.000 2.995 79 T HA 0.143 4.493 4.350 0.000 0.000 0.269 79 T C 0.927 175.623 174.700 -0.006 0.000 1.091 79 T CA 0.564 62.727 62.100 0.103 0.000 1.128 79 T CB 0.178 69.096 68.868 0.083 0.000 0.891 79 T HN 0.547 nan 8.240 nan 0.000 0.492 80 G N 0.069 108.795 108.800 -0.123 0.000 2.387 80 G HA2 0.347 4.307 3.960 0.000 0.000 0.309 80 G HA3 0.347 4.307 3.960 0.000 0.000 0.309 80 G C -0.119 174.334 174.900 -0.745 0.000 1.641 80 G CA -0.560 44.367 45.100 -0.288 0.000 0.904 80 G HN 0.031 nan 8.290 nan 0.000 0.661 81 E N 0.206 120.188 120.200 -0.363 0.000 2.233 81 E HA -0.184 4.166 4.350 0.000 0.000 0.210 81 E C -1.264 175.086 176.600 -0.417 0.000 1.046 81 E CA 1.403 57.655 56.400 -0.247 0.000 0.844 81 E CB -0.511 29.151 29.700 -0.064 0.000 0.741 81 E HN 0.345 nan 8.360 nan 0.000 0.465 82 P HA 0.036 nan 4.420 nan 0.000 0.260 82 P C -1.216 175.870 177.300 -0.358 0.000 1.651 82 P CA 0.378 63.314 63.100 -0.274 0.000 1.139 82 P CB -0.261 31.332 31.700 -0.178 0.000 1.756 83 Y N 0.654 120.965 120.300 0.018 0.000 2.496 83 Y HA 0.567 5.117 4.550 0.000 0.000 0.331 83 Y C 1.557 177.470 175.900 0.022 0.000 1.140 83 Y CA -0.885 57.228 58.100 0.022 0.000 1.166 83 Y CB 1.127 39.604 38.460 0.028 0.000 1.249 83 Y HN 0.199 nan 8.280 nan 0.000 0.479 84 A N 0.742 123.680 122.820 0.197 0.000 1.878 84 A HA 0.115 4.435 4.320 0.000 0.000 0.215 84 A C 0.641 178.290 177.584 0.107 0.000 1.310 84 A CA 0.836 52.941 52.037 0.113 0.000 0.612 84 A CB -0.554 18.496 19.000 0.083 0.000 0.989 84 A HN 0.469 nan 8.150 nan 0.000 0.472 85 S N -1.013 114.745 115.700 0.095 0.000 2.473 85 S HA 0.481 4.951 4.470 0.000 0.000 0.307 85 S C 0.020 174.640 174.600 0.033 0.000 1.094 85 S CA -0.649 57.585 58.200 0.058 0.000 1.070 85 S CB 1.081 64.304 63.200 0.038 0.000 1.019 85 S HN 0.329 nan 8.310 nan 0.000 0.480 86 K N 2.160 122.563 120.400 0.006 0.000 2.387 86 K HA 0.154 4.474 4.320 0.000 0.000 0.198 86 K C 0.589 177.173 176.600 -0.026 0.000 1.022 86 K CA -0.200 56.055 56.287 -0.053 0.000 1.128 86 K CB 0.247 32.721 32.500 -0.043 0.000 0.853 86 K HN 0.492 nan 8.250 nan 0.000 0.523 87 R N 1.800 122.297 120.500 -0.006 0.000 2.446 87 R HA 0.174 4.514 4.340 0.000 0.000 0.314 87 R C -0.843 175.458 176.300 0.000 0.000 1.003 87 R CA 0.302 56.400 56.100 -0.003 0.000 1.018 87 R CB 0.150 30.451 30.300 0.002 0.000 0.945 87 R HN 0.158 nan 8.270 nan 0.000 0.419 88 A N 3.913 126.736 122.820 0.005 0.000 2.437 88 A HA 0.167 4.487 4.320 0.000 0.000 0.296 88 A C -1.386 176.217 177.584 0.031 0.000 0.974 88 A CA -0.820 51.227 52.037 0.017 0.000 0.592 88 A CB 0.678 19.686 19.000 0.014 0.000 1.405 88 A HN 0.746 nan 8.150 nan 0.000 0.478 89 D N -0.098 120.334 120.400 0.054 0.000 2.571 89 D HA 0.552 5.192 4.640 0.000 0.000 0.239 89 D C -0.114 176.252 176.300 0.110 0.000 1.267 89 D CA 1.110 55.166 54.000 0.095 0.000 0.823 89 D CB 1.273 42.144 40.800 0.119 0.000 1.056 89 D HN 1.118 nan 8.370 nan 0.000 0.494 90 A N 0.387 123.265 122.820 0.096 0.000 2.608 90 A HA 0.717 5.037 4.320 0.000 0.000 0.292 90 A C -1.135 176.518 177.584 0.114 0.000 1.066 90 A CA -0.764 51.350 52.037 0.129 0.000 0.676 90 A CB 1.287 20.375 19.000 0.148 0.000 1.277 90 A HN 0.091 nan 8.150 nan 0.000 0.413 91 S N 0.004 115.791 115.700 0.146 0.000 2.549 91 S HA 0.782 5.252 4.470 0.000 0.000 0.280 91 S C -1.170 173.554 174.600 0.206 0.000 1.109 91 S CA -0.595 57.680 58.200 0.125 0.000 0.905 91 S CB 1.533 64.765 63.200 0.054 0.000 1.081 91 S HN 1.831 nan 8.310 nan 0.000 0.477 92 Y N 1.148 121.479 120.300 0.051 0.000 2.425 92 Y HA 0.742 5.292 4.550 0.000 0.000 0.344 92 Y C -0.761 175.133 175.900 -0.011 0.000 0.969 92 Y CA -0.369 57.743 58.100 0.020 0.000 1.052 92 Y CB 2.098 40.544 38.460 -0.023 0.000 1.215 92 Y HN 0.955 nan 8.280 nan 0.000 0.451 93 S N 3.866 119.036 115.700 -0.884 0.000 2.547 93 S HA 0.361 4.831 4.470 0.000 0.000 0.281 93 S C -0.883 173.242 174.600 -0.792 0.000 1.118 93 S CA -0.687 57.124 58.200 -0.649 0.000 0.947 93 S CB 0.597 63.657 63.200 -0.232 0.000 1.053 93 S HN 0.863 nan 8.310 nan 0.000 0.482 94 N N 1.870 120.272 118.700 -0.495 0.000 2.238 94 N HA 0.160 4.900 4.740 0.000 0.000 0.235 94 N C -0.766 174.667 175.510 -0.128 0.000 1.209 94 N CA -0.290 52.590 53.050 -0.284 0.000 0.879 94 N CB 0.598 39.009 38.487 -0.126 0.000 1.136 94 N HN 0.373 nan 8.380 nan 0.000 0.517 95 T N 2.233 116.720 114.554 -0.112 0.000 2.770 95 T HA 0.438 4.788 4.350 0.000 0.000 0.283 95 T C -2.805 171.882 174.700 -0.020 0.000 0.988 95 T CA -1.244 60.827 62.100 -0.048 0.000 0.957 95 T CB 2.111 70.961 68.868 -0.030 0.000 0.930 95 T HN -0.032 nan 8.240 nan 0.000 0.443 96 P HA 0.277 nan 4.420 nan 0.000 0.268 96 P C 1.139 178.460 177.300 0.034 0.000 1.204 96 P CA 0.880 63.998 63.100 0.029 0.000 0.768 96 P CB 0.508 32.218 31.700 0.018 0.000 0.842 97 G N 1.830 110.678 108.800 0.080 0.000 2.299 97 G HA2 -0.232 3.728 3.960 0.000 0.000 0.237 97 G HA3 -0.232 3.728 3.960 0.000 0.000 0.237 97 G C 0.366 175.225 174.900 -0.069 0.000 1.027 97 G CA 0.081 45.182 45.100 0.001 0.000 0.619 97 G HN 0.593 nan 8.290 nan 0.000 0.513 98 T N 1.791 116.334 114.554 -0.019 0.000 2.870 98 T HA 0.465 4.815 4.350 0.000 0.000 0.300 98 T C 0.380 175.070 174.700 -0.017 0.000 0.989 98 T CA 0.179 62.254 62.100 -0.042 0.000 1.139 98 T CB 2.037 70.898 68.868 -0.011 0.000 0.920 98 T HN 0.553 nan 8.240 nan 0.000 0.537 99 V N 3.918 123.761 119.914 -0.119 0.000 2.350 99 V HA 0.189 4.309 4.120 0.000 0.000 0.276 99 V C 0.444 176.523 176.094 -0.026 0.000 1.028 99 V CA -0.938 61.310 62.300 -0.088 0.000 0.860 99 V CB 0.701 32.298 31.823 -0.378 0.000 0.990 99 V HN 1.025 nan 8.190 nan 0.000 0.453 100 C N 5.388 124.751 119.300 0.106 0.000 2.482 100 C HA 0.765 5.225 4.460 0.000 0.000 0.378 100 C C 0.784 175.806 174.990 0.052 0.000 1.284 100 C CA -0.331 58.729 59.018 0.071 0.000 1.826 100 C CB -0.541 27.275 27.740 0.126 0.000 2.473 100 C HN 1.002 nan 8.230 nan 0.000 0.562 101 A N 3.390 126.164 122.820 -0.076 0.000 2.449 101 A HA 0.858 5.178 4.320 0.000 0.000 0.302 101 A C -0.705 176.843 177.584 -0.060 0.000 1.048 101 A CA -0.418 51.475 52.037 -0.239 0.000 0.708 101 A CB 1.234 19.871 19.000 -0.604 0.000 1.274 101 A HN 1.298 nan 8.150 nan 0.000 0.410 102 V N -0.177 119.705 119.914 -0.054 0.000 2.656 102 V HA 0.803 4.923 4.120 0.000 0.000 0.307 102 V C -0.361 175.789 176.094 0.094 0.000 1.051 102 V CA -0.734 61.612 62.300 0.077 0.000 0.893 102 V CB 1.488 33.365 31.823 0.090 0.000 0.999 102 V HN 1.033 nan 8.190 nan 0.000 0.426 103 M N 5.524 125.176 119.600 0.087 0.000 2.129 103 M HA 0.727 5.207 4.480 0.000 0.000 0.348 103 M C -0.071 176.202 176.300 -0.045 0.000 1.116 103 M CA 0.239 55.550 55.300 0.019 0.000 1.022 103 M CB 1.187 33.728 32.600 -0.098 0.000 1.599 103 M HN 1.174 nan 8.290 nan 0.000 0.449 104 T N 1.701 116.282 114.554 0.044 0.000 2.865 104 T HA 0.917 5.267 4.350 0.000 0.000 0.294 104 T C -0.655 174.120 174.700 0.125 0.000 1.119 104 T CA -0.482 61.666 62.100 0.080 0.000 1.007 104 T CB 1.980 70.917 68.868 0.114 0.000 1.225 104 T HN 0.795 nan 8.240 nan 0.000 0.515 105 A N 0.747 123.651 122.820 0.139 0.000 3.346 105 A HA 0.609 4.929 4.320 0.000 0.000 0.222 105 A C 0.109 177.807 177.584 0.190 0.000 1.138 105 A CA -0.173 51.987 52.037 0.205 0.000 1.074 105 A CB -0.560 18.580 19.000 0.233 0.000 1.347 105 A HN 0.766 nan 8.150 nan 0.000 0.751 106 D N -1.593 118.866 120.400 0.099 0.000 1.598 106 D HA -0.126 4.514 4.640 0.000 0.000 0.258 106 D C 0.415 176.661 176.300 -0.090 0.000 0.571 106 D CA 0.947 54.965 54.000 0.030 0.000 1.076 106 D CB -1.247 39.628 40.800 0.124 0.000 1.466 106 D HN 0.501 nan 8.370 nan 0.000 0.800 107 C N 1.986 121.277 119.300 -0.015 0.000 2.741 107 C HA 0.319 4.779 4.460 0.000 0.000 0.403 107 C C 0.932 175.835 174.990 -0.145 0.000 1.282 107 C CA -0.351 58.611 59.018 -0.094 0.000 2.053 107 C CB -0.366 27.375 27.740 0.002 0.000 2.731 107 C HN 0.365 nan 8.230 nan 0.000 0.680 108 L N 5.659 126.746 121.223 -0.226 0.000 2.418 108 L HA 0.345 4.685 4.340 0.000 0.000 0.274 108 L C -2.300 174.496 176.870 -0.124 0.000 1.135 108 L CA -1.020 53.698 54.840 -0.203 0.000 0.870 108 L CB 0.152 42.074 42.059 -0.227 0.000 1.154 108 L HN 0.448 nan 8.230 nan 0.000 0.462 109 P HA 0.414 nan 4.420 nan 0.000 0.298 109 P C -1.493 175.758 177.300 -0.080 0.000 1.314 109 P CA -0.445 62.636 63.100 -0.032 0.000 0.854 109 P CB 1.792 33.496 31.700 0.007 0.000 1.019 110 V N 4.382 124.267 119.914 -0.047 0.000 2.686 110 V HA 0.400 4.520 4.120 0.000 0.000 0.306 110 V C -0.250 175.784 176.094 -0.100 0.000 1.065 110 V CA -0.564 61.643 62.300 -0.156 0.000 0.894 110 V CB 1.917 33.597 31.823 -0.238 0.000 1.004 110 V HN 0.364 nan 8.190 nan 0.000 0.424 111 L N 4.574 125.744 121.223 -0.089 0.000 2.334 111 L HA 0.702 5.042 4.340 0.000 0.000 0.276 111 L C -1.143 175.740 176.870 0.021 0.000 1.014 111 L CA -0.300 54.589 54.840 0.082 0.000 0.815 111 L CB 1.743 43.899 42.059 0.162 0.000 1.268 111 L HN 0.448 nan 8.230 nan 0.000 0.428 112 F N 1.332 121.535 119.950 0.420 0.000 2.577 112 F HA 0.711 5.239 4.527 0.000 0.000 0.318 112 F C -0.107 175.984 175.800 0.486 0.000 1.065 112 F CA -0.775 57.466 58.000 0.402 0.000 0.929 112 F CB 2.147 41.284 39.000 0.229 0.000 1.237 112 F HN 0.581 nan 8.300 nan 0.000 0.468 113 C N 1.108 120.754 119.300 0.576 0.000 3.247 113 C HA 0.545 5.005 4.460 0.000 0.000 0.375 113 C C -1.429 173.737 174.990 0.292 0.000 1.102 113 C CA -1.278 57.997 59.018 0.428 0.000 1.227 113 C CB 0.794 28.610 27.740 0.127 0.000 1.586 113 C HN 0.887 nan 8.230 nan 0.000 0.544 114 N N 1.811 120.719 118.700 0.345 0.000 2.524 114 N HA 0.306 5.046 4.740 0.000 0.000 0.283 114 N C 0.705 176.247 175.510 0.053 0.000 1.142 114 N CA -0.427 52.748 53.050 0.210 0.000 0.984 114 N CB 0.959 39.609 38.487 0.272 0.000 1.155 114 N HN 0.874 nan 8.380 nan 0.000 0.467 115 R N 1.089 121.601 120.500 0.020 0.000 2.133 115 R HA -0.166 4.174 4.340 0.000 0.000 0.247 115 R C 1.781 178.058 176.300 -0.038 0.000 1.151 115 R CA 2.263 58.343 56.100 -0.033 0.000 0.971 115 R CB -0.552 29.741 30.300 -0.012 0.000 0.866 115 R HN 0.794 nan 8.270 nan 0.000 0.447 116 A N 0.056 122.874 122.820 -0.003 0.000 2.172 116 A HA 0.099 4.419 4.320 0.000 0.000 0.216 116 A C 1.410 178.979 177.584 -0.025 0.000 1.154 116 A CA 0.895 52.926 52.037 -0.010 0.000 0.701 116 A CB -0.410 18.596 19.000 0.011 0.000 0.789 116 A HN 0.480 nan 8.150 nan 0.000 0.465 117 G N -0.769 108.014 108.800 -0.029 0.000 2.272 117 G HA2 -0.260 3.700 3.960 0.000 0.000 0.280 117 G HA3 -0.260 3.700 3.960 0.000 0.000 0.280 117 G C 0.592 175.473 174.900 -0.032 0.000 1.067 117 G CA 1.226 46.296 45.100 -0.050 0.000 0.902 117 G HN 1.286 nan 8.290 nan 0.000 0.500 118 T N -3.270 111.280 114.554 -0.006 0.000 3.010 118 T HA 0.488 4.838 4.350 0.000 0.000 0.257 118 T C 0.351 175.019 174.700 -0.053 0.000 1.020 118 T CA 0.716 62.805 62.100 -0.018 0.000 0.938 118 T CB 0.428 69.296 68.868 0.001 0.000 1.049 118 T HN 0.912 nan 8.240 nan 0.000 0.522 119 E N 0.900 121.067 120.200 -0.054 0.000 2.347 119 E HA 0.583 4.933 4.350 0.000 0.000 0.285 119 E C -1.099 175.416 176.600 -0.141 0.000 0.925 119 E CA -1.306 54.962 56.400 -0.219 0.000 0.779 119 E CB 2.425 31.945 29.700 -0.301 0.000 1.233 119 E HN 0.164 nan 8.360 nan 0.000 0.414 120 V N -1.167 118.606 119.914 -0.236 0.000 3.155 120 V HA 1.034 5.154 4.120 0.000 0.000 0.313 120 V C -0.692 175.457 176.094 0.092 0.000 1.162 120 V CA -0.578 61.770 62.300 0.081 0.000 1.048 120 V CB 1.532 33.414 31.823 0.098 0.000 1.092 120 V HN 1.082 nan 8.190 nan 0.000 0.447 121 A N 0.478 123.556 122.820 0.430 0.000 2.594 121 A HA 0.997 5.317 4.320 0.000 0.000 0.296 121 A C -0.631 177.234 177.584 0.468 0.000 1.061 121 A CA -0.195 52.129 52.037 0.478 0.000 0.689 121 A CB 1.311 20.788 19.000 0.796 0.000 1.280 121 A HN 2.543 nan 8.150 nan 0.000 0.406 122 A N 0.751 123.776 122.820 0.343 0.000 2.393 122 A HA 0.821 5.141 4.320 0.000 0.000 0.306 122 A C -1.046 176.685 177.584 0.246 0.000 1.050 122 A CA -0.550 51.645 52.037 0.263 0.000 0.724 122 A CB 1.497 20.597 19.000 0.166 0.000 1.248 122 A HN 1.716 nan 8.150 nan 0.000 0.424 123 V N 2.799 122.842 119.914 0.215 0.000 2.760 123 V HA 0.397 4.517 4.120 0.000 0.000 0.309 123 V C -0.490 175.679 176.094 0.125 0.000 1.077 123 V CA -0.620 61.791 62.300 0.186 0.000 0.910 123 V CB 1.932 33.899 31.823 0.239 0.000 1.008 123 V HN 0.994 nan 8.190 nan 0.000 0.424 124 H N 4.006 123.083 119.070 0.012 0.000 2.581 124 H HA 0.717 5.273 4.556 -0.000 0.000 0.308 124 H C -0.653 174.633 175.328 -0.071 0.000 1.040 124 H CA -0.389 55.626 56.048 -0.055 0.000 1.231 124 H CB 1.582 31.282 29.762 -0.103 0.000 1.396 124 H HN 0.808 nan 8.280 nan 0.000 0.467 125 A N 5.160 127.715 122.820 -0.441 0.000 2.508 125 A HA 0.460 4.780 4.320 0.000 0.000 0.336 125 A C 0.613 177.979 177.584 -0.363 0.000 1.360 125 A CA -0.199 51.627 52.037 -0.352 0.000 0.841 125 A CB 0.264 19.196 19.000 -0.113 0.000 1.136 125 A HN 0.848 nan 8.150 nan 0.000 0.489 126 G N 0.918 109.447 108.800 -0.452 0.000 2.621 126 G HA2 0.347 4.307 3.960 0.000 0.000 0.271 126 G HA3 0.347 4.307 3.960 0.000 0.000 0.271 126 G C 1.013 175.961 174.900 0.081 0.000 1.236 126 G CA -0.049 44.969 45.100 -0.137 0.000 0.958 126 G HN 0.995 nan 8.290 nan 0.000 0.512 127 W N -0.004 121.416 121.300 0.199 0.000 2.335 127 W HA -0.122 4.538 4.660 -0.000 0.000 0.311 127 W C 1.885 178.504 176.519 0.165 0.000 1.213 127 W CA 0.794 58.349 57.345 0.349 0.000 1.274 127 W CB -0.545 29.237 29.460 0.536 0.000 1.148 127 W HN 0.503 nan 8.180 nan 0.000 0.498 128 R N 0.843 120.929 120.500 -0.689 0.000 2.080 128 R HA -0.117 4.223 4.340 0.000 0.000 0.236 128 R C 2.886 179.019 176.300 -0.278 0.000 1.137 128 R CA 2.151 57.797 56.100 -0.757 0.000 0.943 128 R CB -1.220 28.522 30.300 -0.930 0.000 0.846 128 R HN 0.391 nan 8.270 nan 0.000 0.431 129 G N 1.063 109.755 108.800 -0.179 0.000 2.408 129 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 129 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 129 G C 1.338 176.233 174.900 -0.009 0.000 1.150 129 G CA 0.206 45.253 45.100 -0.088 0.000 0.776 129 G HN 0.129 nan 8.290 nan 0.000 0.542 130 L N 0.683 121.943 121.223 0.061 0.000 1.989 130 L HA -0.061 4.279 4.340 0.000 0.000 0.211 130 L C 2.839 179.849 176.870 0.232 0.000 1.071 130 L CA 1.905 56.860 54.840 0.192 0.000 0.749 130 L CB -1.053 41.209 42.059 0.339 0.000 0.890 130 L HN 0.281 nan 8.230 nan 0.000 0.431 131 C N -0.555 118.820 119.300 0.125 0.000 2.429 131 C HA -0.087 4.373 4.460 0.000 0.000 0.277 131 C C 2.845 177.802 174.990 -0.056 0.000 1.262 131 C CA 0.801 59.723 59.018 -0.160 0.000 1.733 131 C CB -1.385 25.935 27.740 -0.700 0.000 2.010 131 C HN 0.646 nan 8.230 nan 0.000 0.483 132 A N -0.966 121.819 122.820 -0.058 0.000 2.239 132 A HA 0.381 4.701 4.320 0.000 0.000 0.209 132 A C 1.529 179.114 177.584 0.002 0.000 1.171 132 A CA 1.371 53.384 52.037 -0.040 0.000 0.768 132 A CB -1.007 17.956 19.000 -0.062 0.000 0.790 132 A HN 1.676 nan 8.150 nan 0.000 0.478 133 G N -1.300 107.522 108.800 0.037 0.000 2.303 133 G HA2 -0.166 3.794 3.960 0.000 0.000 0.260 133 G HA3 -0.166 3.794 3.960 0.000 0.000 0.260 133 G C 0.707 175.632 174.900 0.042 0.000 1.106 133 G CA 0.492 45.623 45.100 0.051 0.000 0.900 133 G HN 1.064 nan 8.290 nan 0.000 0.495 134 V N 0.021 119.963 119.914 0.047 0.000 2.548 134 V HA 0.030 4.150 4.120 0.000 0.000 0.249 134 V C 2.585 178.723 176.094 0.073 0.000 1.055 134 V CA 2.450 64.778 62.300 0.047 0.000 1.065 134 V CB -0.172 31.673 31.823 0.037 0.000 0.681 134 V HN 0.575 nan 8.190 nan 0.000 0.462 135 L N -0.349 120.933 121.223 0.099 0.000 2.141 135 L HA -0.123 4.217 4.340 0.000 0.000 0.209 135 L C 2.539 179.420 176.870 0.019 0.000 1.094 135 L CA 1.651 56.570 54.840 0.131 0.000 0.763 135 L CB -0.483 41.694 42.059 0.195 0.000 0.908 135 L HN 0.339 nan 8.230 nan 0.000 0.437 136 E N -0.239 119.974 120.200 0.021 0.000 2.072 136 E HA -0.172 4.178 4.350 0.000 0.000 0.190 136 E C 2.175 178.756 176.600 -0.033 0.000 0.982 136 E CA 0.682 57.074 56.400 -0.014 0.000 0.803 136 E CB 0.030 29.735 29.700 0.009 0.000 0.755 136 E HN 0.238 nan 8.360 nan 0.000 0.453 137 E N -0.049 120.145 120.200 -0.010 0.000 2.204 137 E HA -0.089 4.261 4.350 0.000 0.000 0.194 137 E C 1.929 178.519 176.600 -0.017 0.000 0.989 137 E CA 1.038 57.431 56.400 -0.011 0.000 0.824 137 E CB -0.073 29.630 29.700 0.005 0.000 0.756 137 E HN 0.275 nan 8.360 nan 0.000 0.477 138 T N 0.783 115.328 114.554 -0.014 0.000 2.668 138 T HA -0.091 4.259 4.350 0.000 0.000 0.262 138 T C 2.177 176.849 174.700 -0.047 0.000 1.045 138 T CA 1.258 63.362 62.100 0.008 0.000 1.152 138 T CB -0.423 68.460 68.868 0.026 0.000 0.864 138 T HN -0.032 nan 8.240 nan 0.000 0.419 139 V N 2.758 122.513 119.914 -0.265 0.000 2.317 139 V HA -0.220 3.900 4.120 0.000 0.000 0.251 139 V C 2.787 178.830 176.094 -0.085 0.000 1.065 139 V CA 2.186 64.280 62.300 -0.343 0.000 1.049 139 V CB -1.146 30.459 31.823 -0.364 0.000 0.651 139 V HN 0.695 nan 8.190 nan 0.000 0.450 140 S N -1.699 113.962 115.700 -0.065 0.000 2.507 140 S HA -0.166 4.304 4.470 0.000 0.000 0.235 140 S C 1.694 176.257 174.600 -0.063 0.000 0.988 140 S CA 1.281 59.455 58.200 -0.043 0.000 0.944 140 S CB -0.931 62.243 63.200 -0.043 0.000 0.762 140 S HN 0.606 nan 8.310 nan 0.000 0.526 141 C N 0.360 119.606 119.300 -0.091 0.000 2.514 141 C HA 0.406 4.866 4.460 0.000 0.000 0.271 141 C C 0.719 175.410 174.990 -0.498 0.000 1.399 141 C CA -0.777 58.038 59.018 -0.338 0.000 1.765 141 C CB -1.629 25.820 27.740 -0.485 0.000 1.893 141 C HN 0.548 nan 8.230 nan 0.000 0.531 142 F N 0.833 120.586 119.950 -0.329 0.000 2.472 142 F HA 0.326 4.853 4.527 -0.000 0.000 0.364 142 F C 1.464 177.217 175.800 -0.079 0.000 1.090 142 F CA -0.053 57.869 58.000 -0.130 0.000 1.188 142 F CB 0.773 39.757 39.000 -0.028 0.000 1.105 142 F HN 0.160 nan 8.300 nan 0.000 0.536 143 A N 2.527 125.391 122.820 0.074 0.000 1.930 143 A HA -0.130 4.190 4.320 0.000 0.000 0.217 143 A C 1.256 178.903 177.584 0.105 0.000 1.175 143 A CA 0.856 52.930 52.037 0.061 0.000 0.627 143 A CB -0.417 18.612 19.000 0.048 0.000 0.815 143 A HN 0.684 nan 8.150 nan 0.000 0.443 144 D N 0.138 120.647 120.400 0.181 0.000 2.354 144 D HA 0.105 4.745 4.640 0.000 0.000 0.238 144 D C -0.153 176.218 176.300 0.117 0.000 1.250 144 D CA 0.278 54.374 54.000 0.159 0.000 0.911 144 D CB 0.424 41.358 40.800 0.223 0.000 1.163 144 D HN -0.045 nan 8.370 nan 0.000 0.456 145 K N 1.504 121.948 120.400 0.073 0.000 2.174 145 K HA 0.193 4.513 4.320 0.000 0.000 0.275 145 K C -1.612 174.998 176.600 0.018 0.000 1.015 145 K CA -1.716 54.594 56.287 0.038 0.000 0.933 145 K CB 1.053 33.570 32.500 0.028 0.000 1.025 145 K HN 0.143 nan 8.250 nan 0.000 0.463 146 P HA -0.293 nan 4.420 nan 0.000 0.218 146 P C 0.863 178.157 177.300 -0.009 0.000 1.154 146 P CA 1.780 64.858 63.100 -0.038 0.000 0.872 146 P CB 0.182 31.862 31.700 -0.033 0.000 0.790 147 E N -0.759 119.444 120.200 0.006 0.000 2.147 147 E HA -0.228 4.122 4.350 0.000 0.000 0.199 147 E C 0.742 177.358 176.600 0.027 0.000 1.005 147 E CA 1.393 57.803 56.400 0.016 0.000 0.810 147 E CB -1.037 28.673 29.700 0.017 0.000 0.736 147 E HN 0.285 nan 8.360 nan 0.000 0.460 148 N N 0.597 119.315 118.700 0.030 0.000 2.327 148 N HA 0.244 4.984 4.740 0.000 0.000 0.231 148 N C -0.567 174.973 175.510 0.050 0.000 1.130 148 N CA 0.224 53.300 53.050 0.043 0.000 0.845 148 N CB 0.502 39.020 38.487 0.052 0.000 1.073 148 N HN 0.259 nan 8.380 nan 0.000 0.496 149 I N 1.135 121.725 120.570 0.033 0.000 2.433 149 I HA 0.317 4.487 4.170 0.000 0.000 0.292 149 I C -0.276 175.923 176.117 0.138 0.000 1.001 149 I CA -0.755 60.561 61.300 0.028 0.000 1.119 149 I CB 1.866 39.778 38.000 -0.147 0.000 1.289 149 I HN -0.273 nan 8.210 nan 0.000 0.438 150 L N 5.761 127.105 121.223 0.203 0.000 2.309 150 L HA 0.770 5.110 4.340 0.000 0.000 0.282 150 L C 0.020 177.214 176.870 0.539 0.000 1.036 150 L CA -0.524 54.530 54.840 0.357 0.000 0.806 150 L CB 1.565 43.703 42.059 0.132 0.000 1.220 150 L HN 0.648 nan 8.230 nan 0.000 0.429 151 A N 3.677 126.815 122.820 0.530 0.000 2.343 151 A HA 0.525 4.845 4.320 0.000 0.000 0.308 151 A C -1.544 176.222 177.584 0.304 0.000 1.092 151 A CA -0.467 51.698 52.037 0.212 0.000 0.751 151 A CB 1.181 20.208 19.000 0.045 0.000 1.203 151 A HN 0.810 nan 8.150 nan 0.000 0.452 152 W N 5.677 126.893 121.300 -0.140 0.000 2.471 152 W HA 0.587 5.247 4.660 -0.000 0.000 0.318 152 W C -2.305 174.039 176.519 -0.291 0.000 1.034 152 W CA -0.894 56.272 57.345 -0.298 0.000 1.224 152 W CB 0.967 29.869 29.460 -0.931 0.000 1.335 152 W HN 0.525 nan 8.180 nan 0.000 0.452 153 L N 7.041 127.754 121.223 -0.851 0.000 2.260 153 L HA 0.423 4.763 4.340 0.000 0.000 0.289 153 L C 1.130 177.238 176.870 -1.272 0.000 1.057 153 L CA -0.370 54.014 54.840 -0.759 0.000 0.811 153 L CB 0.658 42.473 42.059 -0.407 0.000 1.184 153 L HN 0.548 nan 8.230 nan 0.000 0.429 154 G N 3.571 111.887 108.800 -0.806 0.000 2.588 154 G HA2 0.433 4.393 3.960 0.000 0.000 0.281 154 G HA3 0.433 4.393 3.960 0.000 0.000 0.281 154 G C -2.640 172.078 174.900 -0.302 0.000 1.236 154 G CA -1.337 43.459 45.100 -0.507 0.000 0.969 154 G HN 0.343 nan 8.290 nan 0.000 0.504 155 P HA 0.361 nan 4.420 nan 0.000 0.263 155 P C -0.185 176.931 177.300 -0.307 0.000 1.195 155 P CA 0.479 63.343 63.100 -0.393 0.000 0.762 155 P CB 1.147 32.293 31.700 -0.924 0.000 0.799 156 A N 3.827 126.531 122.820 -0.194 0.000 2.533 156 A HA 0.584 4.904 4.320 0.000 0.000 0.293 156 A C -0.885 176.589 177.584 -0.185 0.000 1.228 156 A CA -0.876 51.028 52.037 -0.220 0.000 0.689 156 A CB 0.648 19.453 19.000 -0.326 0.000 1.303 156 A HN 0.545 nan 8.150 nan 0.000 0.444 157 I N 1.590 122.027 120.570 -0.222 0.000 2.517 157 I HA 0.451 4.621 4.170 0.000 0.000 0.285 157 I C 0.920 176.928 176.117 -0.183 0.000 1.106 157 I CA 0.238 61.465 61.300 -0.121 0.000 1.402 157 I CB 0.392 38.332 38.000 -0.101 0.000 1.399 157 I HN 0.758 nan 8.210 nan 0.000 0.535 158 G N 7.279 116.069 108.800 -0.017 0.000 2.651 158 G HA2 0.233 4.193 3.960 0.000 0.000 0.260 158 G HA3 0.233 4.193 3.960 0.000 0.000 0.260 158 G C -1.809 173.097 174.900 0.010 0.000 1.216 158 G CA -0.880 44.238 45.100 0.030 0.000 0.913 158 G HN 0.641 nan 8.290 nan 0.000 0.535 159 P HA 0.020 nan 4.420 nan 0.000 0.251 159 P C 0.690 177.966 177.300 -0.040 0.000 1.251 159 P CA 0.593 63.685 63.100 -0.012 0.000 0.763 159 P CB 0.227 31.920 31.700 -0.011 0.000 1.067 160 R N -1.306 119.169 120.500 -0.041 0.000 2.419 160 R HA 0.367 4.707 4.340 0.000 0.000 0.235 160 R C 1.654 177.859 176.300 -0.159 0.000 0.899 160 R CA 0.542 56.589 56.100 -0.089 0.000 1.048 160 R CB 0.534 30.810 30.300 -0.040 0.000 1.182 160 R HN 0.086 nan 8.270 nan 0.000 0.544 161 A N 0.009 122.739 122.820 -0.151 0.000 2.242 161 A HA 0.159 4.479 4.320 0.000 0.000 0.205 161 A C 0.015 177.505 177.584 -0.156 0.000 1.353 161 A CA -0.324 51.512 52.037 -0.334 0.000 1.005 161 A CB 0.324 18.991 19.000 -0.554 0.000 1.127 161 A HN 0.171 nan 8.150 nan 0.000 0.498 162 F N 2.995 122.824 119.950 -0.201 0.000 2.679 162 F HA 0.321 4.848 4.527 -0.000 0.000 0.351 162 F C 0.376 176.116 175.800 -0.100 0.000 1.279 162 F CA -1.027 56.895 58.000 -0.129 0.000 1.227 162 F CB -0.741 38.181 39.000 -0.130 0.000 1.623 162 F HN 0.268 nan 8.300 nan 0.000 0.666 163 E N 3.866 124.002 120.200 -0.106 0.000 2.229 163 E HA 0.469 4.819 4.350 0.000 0.000 0.283 163 E C -0.949 175.508 176.600 -0.240 0.000 1.030 163 E CA -0.442 55.864 56.400 -0.158 0.000 0.836 163 E CB 1.239 30.897 29.700 -0.070 0.000 1.068 163 E HN 0.434 nan 8.360 nan 0.000 0.401 164 V N 0.879 120.637 119.914 -0.261 0.000 3.130 164 V HA 0.801 4.921 4.120 0.000 0.000 0.310 164 V C 0.320 176.335 176.094 -0.131 0.000 1.158 164 V CA -0.656 61.471 62.300 -0.289 0.000 1.029 164 V CB 1.395 32.893 31.823 -0.540 0.000 1.057 164 V HN 0.672 nan 8.190 nan 0.000 0.436 165 G N 0.123 108.830 108.800 -0.155 0.000 2.651 165 G HA2 0.498 4.458 3.960 0.000 0.000 0.260 165 G HA3 0.498 4.458 3.960 0.000 0.000 0.260 165 G C 1.004 175.843 174.900 -0.101 0.000 1.216 165 G CA -0.136 44.909 45.100 -0.092 0.000 0.913 165 G HN 1.728 nan 8.290 nan 0.000 0.535 166 A N -0.343 122.454 122.820 -0.039 0.000 2.015 166 A HA -0.026 4.294 4.320 0.000 0.000 0.219 166 A C 2.181 179.642 177.584 -0.205 0.000 1.163 166 A CA 1.860 53.860 52.037 -0.062 0.000 0.646 166 A CB -0.307 18.709 19.000 0.026 0.000 0.806 166 A HN 0.743 nan 8.150 nan 0.000 0.448 167 E N 0.614 120.708 120.200 -0.177 0.000 2.072 167 E HA -0.126 4.224 4.350 0.000 0.000 0.191 167 E C 1.880 178.302 176.600 -0.297 0.000 0.985 167 E CA 1.635 57.926 56.400 -0.182 0.000 0.801 167 E CB -1.196 28.444 29.700 -0.099 0.000 0.750 167 E HN 0.327 nan 8.360 nan 0.000 0.452 168 V N 2.089 121.726 119.914 -0.462 0.000 2.287 168 V HA -0.285 3.835 4.120 0.000 0.000 0.248 168 V C 2.916 178.764 176.094 -0.410 0.000 1.053 168 V CA 2.423 64.315 62.300 -0.680 0.000 1.027 168 V CB -0.927 30.359 31.823 -0.894 0.000 0.646 168 V HN 0.271 nan 8.190 nan 0.000 0.447 169 R N 0.319 120.386 120.500 -0.721 0.000 2.081 169 R HA -0.204 4.136 4.340 0.000 0.000 0.235 169 R C 2.256 178.169 176.300 -0.645 0.000 1.131 169 R CA 2.087 57.373 56.100 -1.356 0.000 0.960 169 R CB -0.258 28.987 30.300 -1.758 0.000 0.856 169 R HN 0.647 nan 8.270 nan 0.000 0.436 170 E N -0.161 119.781 120.200 -0.431 0.000 2.204 170 E HA -0.125 4.225 4.350 0.000 0.000 0.194 170 E C 1.888 178.404 176.600 -0.141 0.000 0.989 170 E CA 0.842 57.097 56.400 -0.242 0.000 0.824 170 E CB -0.012 29.579 29.700 -0.182 0.000 0.756 170 E HN 0.491 nan 8.360 nan 0.000 0.477 171 A N 0.728 123.462 122.820 -0.144 0.000 1.898 171 A HA -0.144 4.176 4.320 0.000 0.000 0.216 171 A C 1.795 179.327 177.584 -0.087 0.000 1.181 171 A CA 1.024 53.003 52.037 -0.096 0.000 0.620 171 A CB -0.533 18.425 19.000 -0.069 0.000 0.819 171 A HN 0.144 nan 8.150 nan 0.000 0.442 172 F N -0.348 119.596 119.950 -0.010 0.000 2.128 172 F HA -0.053 4.474 4.527 -0.000 0.000 0.295 172 F C 2.556 178.368 175.800 0.021 0.000 1.100 172 F CA 1.558 59.596 58.000 0.065 0.000 1.260 172 F CB -0.433 38.672 39.000 0.175 0.000 1.009 172 F HN 0.077 nan 8.300 nan 0.000 0.476 173 M N -0.492 119.194 119.600 0.143 0.000 2.358 173 M HA -0.129 4.351 4.480 0.000 0.000 0.264 173 M C 1.858 178.180 176.300 0.037 0.000 1.064 173 M CA 1.278 56.614 55.300 0.060 0.000 1.093 173 M CB -0.630 31.951 32.600 -0.033 0.000 1.401 173 M HN 0.117 nan 8.290 nan 0.000 0.440 174 A N -0.174 122.658 122.820 0.019 0.000 2.265 174 A HA 0.218 4.538 4.320 0.000 0.000 0.213 174 A C 1.498 179.095 177.584 0.021 0.000 1.255 174 A CA 0.446 52.486 52.037 0.006 0.000 0.862 174 A CB -0.429 18.562 19.000 -0.015 0.000 0.852 174 A HN 0.335 nan 8.150 nan 0.000 0.484 175 V N -1.634 118.310 119.914 0.050 0.000 3.151 175 V HA 0.185 4.305 4.120 0.000 0.000 0.235 175 V C -0.293 175.842 176.094 0.068 0.000 1.501 175 V CA 0.555 62.889 62.300 0.056 0.000 1.211 175 V CB 0.674 32.539 31.823 0.070 0.000 1.049 175 V HN 0.449 nan 8.190 nan 0.000 0.455 176 D N 0.368 120.823 120.400 0.092 0.000 2.527 176 D HA 0.462 5.102 4.640 0.000 0.000 0.242 176 D C 0.913 177.260 176.300 0.078 0.000 1.285 176 D CA 0.444 54.492 54.000 0.080 0.000 0.886 176 D CB 1.247 42.104 40.800 0.095 0.000 1.402 176 D HN 0.173 nan 8.370 nan 0.000 0.528 177 A N 3.153 126.004 122.820 0.051 0.000 2.225 177 A HA -0.242 4.078 4.320 0.000 0.000 0.222 177 A C 1.741 179.348 177.584 0.040 0.000 1.170 177 A CA 1.292 53.351 52.037 0.036 0.000 0.672 177 A CB -0.317 18.695 19.000 0.019 0.000 0.802 177 A HN 0.524 nan 8.150 nan 0.000 0.481 178 K N -0.513 119.914 120.400 0.045 0.000 2.486 178 K HA 0.155 4.475 4.320 0.000 0.000 0.194 178 K C 1.829 178.455 176.600 0.045 0.000 1.033 178 K CA 0.580 56.889 56.287 0.036 0.000 1.004 178 K CB -0.166 32.351 32.500 0.028 0.000 0.798 178 K HN 0.468 nan 8.250 nan 0.000 0.495 179 A N 1.292 124.159 122.820 0.078 0.000 2.172 179 A HA -0.120 4.200 4.320 0.000 0.000 0.216 179 A C 2.166 179.851 177.584 0.168 0.000 1.154 179 A CA 1.349 53.450 52.037 0.106 0.000 0.701 179 A CB -0.393 18.733 19.000 0.211 0.000 0.789 179 A HN 0.268 nan 8.150 nan 0.000 0.465 180 S N 0.185 115.951 115.700 0.110 0.000 2.402 180 S HA -0.130 4.340 4.470 0.000 0.000 0.233 180 S C 1.952 176.618 174.600 0.110 0.000 1.030 180 S CA 1.604 59.862 58.200 0.097 0.000 1.003 180 S CB -0.385 62.834 63.200 0.031 0.000 0.813 180 S HN 0.854 nan 8.310 nan 0.000 0.477 181 A N 0.237 123.090 122.820 0.055 0.000 2.119 181 A HA 0.517 4.837 4.320 0.000 0.000 0.216 181 A C 2.109 179.672 177.584 -0.035 0.000 1.152 181 A CA 1.113 53.160 52.037 0.017 0.000 0.708 181 A CB -0.738 18.260 19.000 -0.003 0.000 0.805 181 A HN 0.765 nan 8.150 nan 0.000 0.460 182 A N -1.407 121.351 122.820 -0.102 0.000 2.251 182 A HA 0.508 4.828 4.320 0.000 0.000 0.209 182 A C 0.014 177.235 177.584 -0.605 0.000 1.187 182 A CA 0.015 51.833 52.037 -0.365 0.000 0.823 182 A CB -0.267 18.402 19.000 -0.552 0.000 0.846 182 A HN 0.315 nan 8.150 nan 0.000 0.486 183 F N -0.637 119.257 119.950 -0.093 0.000 2.507 183 F HA 0.627 5.154 4.527 0.000 0.000 0.325 183 F C -0.125 175.730 175.800 0.093 0.000 1.116 183 F CA -0.810 57.162 58.000 -0.048 0.000 0.930 183 F CB 1.642 40.511 39.000 -0.219 0.000 1.146 183 F HN -0.125 nan 8.300 nan 0.000 0.447 184 I N 2.406 123.162 120.570 0.311 0.000 2.569 184 I HA 0.294 4.464 4.170 0.000 0.000 0.296 184 I C -0.588 175.670 176.117 0.235 0.000 1.028 184 I CA -0.951 60.487 61.300 0.230 0.000 1.082 184 I CB 2.161 40.212 38.000 0.085 0.000 1.264 184 I HN 0.532 nan 8.210 nan 0.000 0.429 185 Q N 3.862 123.703 119.800 0.068 0.000 2.352 185 Q HA 0.178 4.518 4.340 0.000 0.000 0.260 185 Q C -0.860 175.083 176.000 -0.096 0.000 0.976 185 Q CA 0.173 55.816 55.803 -0.267 0.000 0.881 185 Q CB 0.741 29.328 28.738 -0.251 0.000 1.235 185 Q HN 0.384 nan 8.270 nan 0.000 0.419 186 H N 0.722 119.615 119.070 -0.296 0.000 2.895 186 H HA 0.340 4.896 4.556 -0.000 0.000 0.282 186 H C 0.062 175.272 175.328 -0.196 0.000 1.338 186 H CA 0.837 56.779 56.048 -0.176 0.000 1.595 186 H CB 0.023 29.713 29.762 -0.120 0.000 1.771 186 H HN 0.857 nan 8.280 nan 0.000 0.573 187 G N 3.237 111.853 108.800 -0.306 0.000 2.539 187 G HA2 -0.339 3.621 3.960 0.000 0.000 0.256 187 G HA3 -0.339 3.621 3.960 0.000 0.000 0.256 187 G C 0.570 175.327 174.900 -0.239 0.000 1.233 187 G CA 0.265 45.207 45.100 -0.263 0.000 0.936 187 G HN 0.656 nan 8.290 nan 0.000 0.571 188 D N 1.148 121.443 120.400 -0.174 0.000 2.332 188 D HA 0.335 4.975 4.640 0.000 0.000 0.244 188 D C 0.835 177.050 176.300 -0.141 0.000 1.136 188 D CA 0.873 54.788 54.000 -0.142 0.000 0.884 188 D CB 0.075 40.826 40.800 -0.082 0.000 0.906 188 D HN 0.622 nan 8.370 nan 0.000 0.520 189 K N -1.148 119.128 120.400 -0.206 0.000 2.263 189 K HA 0.593 4.913 4.320 0.000 0.000 0.249 189 K C -1.207 175.201 176.600 -0.320 0.000 1.076 189 K CA -0.765 55.449 56.287 -0.122 0.000 0.884 189 K CB 1.255 33.739 32.500 -0.027 0.000 1.394 189 K HN -0.143 nan 8.250 nan 0.000 0.476 190 Y N -0.287 120.008 120.300 -0.008 0.000 2.602 190 Y HA 0.509 5.059 4.550 0.000 0.000 0.342 190 Y C -0.742 175.154 175.900 -0.008 0.000 1.029 190 Y CA -1.021 57.106 58.100 0.045 0.000 1.080 190 Y CB 1.321 39.859 38.460 0.130 0.000 1.284 190 Y HN 0.113 nan 8.280 nan 0.000 0.485 191 L N 2.566 123.867 121.223 0.131 0.000 2.264 191 L HA 0.672 5.012 4.340 0.000 0.000 0.287 191 L C -0.054 176.766 176.870 -0.083 0.000 1.039 191 L CA -0.726 54.089 54.840 -0.040 0.000 0.829 191 L CB 0.683 42.684 42.059 -0.096 0.000 1.211 191 L HN 0.757 nan 8.230 nan 0.000 0.427 192 A N 2.300 124.981 122.820 -0.232 0.000 2.302 192 A HA 0.349 4.669 4.320 0.000 0.000 0.285 192 A C -0.388 177.052 177.584 -0.241 0.000 1.105 192 A CA -0.401 51.340 52.037 -0.492 0.000 0.816 192 A CB 0.655 19.250 19.000 -0.674 0.000 1.067 192 A HN 0.645 nan 8.150 nan 0.000 0.489 193 D N 2.290 122.467 120.400 -0.373 0.000 2.458 193 D HA 0.175 4.815 4.640 0.000 0.000 0.258 193 D C 0.746 176.880 176.300 -0.278 0.000 1.134 193 D CA -0.359 53.508 54.000 -0.223 0.000 0.915 193 D CB 0.447 41.142 40.800 -0.175 0.000 1.028 193 D HN 0.443 nan 8.370 nan 0.000 0.508 194 I N 2.916 123.318 120.570 -0.280 0.000 2.423 194 I HA -0.319 3.851 4.170 0.000 0.000 0.254 194 I C 0.912 176.826 176.117 -0.339 0.000 1.151 194 I CA 1.254 62.352 61.300 -0.337 0.000 1.421 194 I CB 0.158 37.867 38.000 -0.486 0.000 1.079 194 I HN 0.360 nan 8.210 nan 0.000 0.431 195 Y N 0.176 120.377 120.300 -0.165 0.000 2.220 195 Y HA -0.217 4.333 4.550 -0.000 0.000 0.291 195 Y C 2.633 178.440 175.900 -0.155 0.000 1.129 195 Y CA 1.211 59.210 58.100 -0.169 0.000 1.161 195 Y CB -0.894 37.462 38.460 -0.173 0.000 0.997 195 Y HN 0.223 nan 8.280 nan 0.000 0.522 196 Q N 0.105 119.894 119.800 -0.019 0.000 2.119 196 Q HA -0.143 4.197 4.340 0.000 0.000 0.201 196 Q C 2.103 178.033 176.000 -0.117 0.000 0.972 196 Q CA 1.184 56.942 55.803 -0.075 0.000 0.847 196 Q CB -0.202 28.468 28.738 -0.113 0.000 0.903 196 Q HN 0.495 nan 8.270 nan 0.000 0.433 197 L N -0.263 120.841 121.223 -0.197 0.000 2.056 197 L HA -0.164 4.176 4.340 0.000 0.000 0.207 197 L C 2.491 179.309 176.870 -0.086 0.000 1.078 197 L CA 0.959 55.663 54.840 -0.227 0.000 0.749 197 L CB -0.552 41.239 42.059 -0.447 0.000 0.901 197 L HN 0.259 nan 8.230 nan 0.000 0.433 198 A N 0.269 123.055 122.820 -0.058 0.000 1.877 198 A HA -0.216 4.104 4.320 0.000 0.000 0.216 198 A C 2.345 179.938 177.584 0.015 0.000 1.186 198 A CA 1.507 53.546 52.037 0.004 0.000 0.620 198 A CB -0.494 18.503 19.000 -0.004 0.000 0.822 198 A HN 0.304 nan 8.150 nan 0.000 0.443 199 R N -0.616 119.878 120.500 -0.009 0.000 2.117 199 R HA -0.194 4.146 4.340 0.000 0.000 0.243 199 R C 2.506 178.804 176.300 -0.003 0.000 1.143 199 R CA 1.842 57.933 56.100 -0.014 0.000 0.968 199 R CB -0.349 29.929 30.300 -0.035 0.000 0.863 199 R HN 0.699 nan 8.270 nan 0.000 0.444 200 Q N -0.179 119.616 119.800 -0.008 0.000 2.020 200 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 200 Q C 2.178 178.196 176.000 0.030 0.000 0.982 200 Q CA 1.179 56.985 55.803 0.005 0.000 0.838 200 Q CB 0.045 28.782 28.738 -0.002 0.000 0.899 200 Q HN 0.201 nan 8.270 nan 0.000 0.423 201 R N 0.512 121.042 120.500 0.050 0.000 2.096 201 R HA -0.087 4.253 4.340 0.000 0.000 0.235 201 R C 2.267 178.601 176.300 0.058 0.000 1.127 201 R CA 0.941 57.082 56.100 0.069 0.000 0.968 201 R CB -0.852 29.509 30.300 0.102 0.000 0.861 201 R HN 0.325 nan 8.270 nan 0.000 0.440 202 L N 0.439 121.700 121.223 0.063 0.000 2.046 202 L HA -0.142 4.198 4.340 0.000 0.000 0.208 202 L C 2.633 179.524 176.870 0.036 0.000 1.077 202 L CA 1.390 56.271 54.840 0.070 0.000 0.747 202 L CB -0.618 41.496 42.059 0.091 0.000 0.896 202 L HN 0.170 nan 8.230 nan 0.000 0.432 203 A N 0.245 123.079 122.820 0.022 0.000 1.877 203 A HA -0.232 4.088 4.320 0.000 0.000 0.216 203 A C 1.948 179.539 177.584 0.012 0.000 1.186 203 A CA 1.970 54.013 52.037 0.010 0.000 0.620 203 A CB -0.652 18.349 19.000 0.002 0.000 0.822 203 A HN 0.455 nan 8.150 nan 0.000 0.443 204 N N 0.082 118.793 118.700 0.018 0.000 2.258 204 N HA -0.122 4.618 4.740 0.000 0.000 0.187 204 N C 1.373 176.889 175.510 0.011 0.000 1.012 204 N CA 1.572 54.633 53.050 0.018 0.000 0.870 204 N CB -0.454 38.049 38.487 0.028 0.000 0.977 204 N HN 0.306 nan 8.380 nan 0.000 0.434 205 V N -1.091 118.828 119.914 0.008 0.000 3.235 205 V HA 0.202 4.322 4.120 0.000 0.000 0.259 205 V C 1.709 177.795 176.094 -0.012 0.000 1.133 205 V CA 1.094 63.390 62.300 -0.007 0.000 1.128 205 V CB -0.168 31.644 31.823 -0.019 0.000 0.757 205 V HN 0.478 nan 8.190 nan 0.000 0.469 206 G N -0.130 108.668 108.800 -0.003 0.000 2.238 206 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 206 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 206 G C 0.326 175.225 174.900 -0.001 0.000 0.996 206 G CA -0.053 45.045 45.100 -0.004 0.000 0.632 206 G HN 0.342 nan 8.290 nan 0.000 0.503 207 V N 2.672 122.588 119.914 0.003 0.000 2.450 207 V HA 0.097 4.217 4.120 0.000 0.000 0.264 207 V C 1.566 177.669 176.094 0.016 0.000 0.996 207 V CA 1.503 63.817 62.300 0.023 0.000 1.138 207 V CB 0.177 32.041 31.823 0.068 0.000 1.051 207 V HN 0.598 nan 8.190 nan 0.000 0.470 208 E N 3.003 123.208 120.200 0.008 0.000 2.285 208 E HA -0.077 4.273 4.350 0.000 0.000 0.194 208 E C 0.346 176.920 176.600 -0.043 0.000 0.997 208 E CA 0.452 56.846 56.400 -0.011 0.000 0.845 208 E CB 0.202 29.901 29.700 -0.002 0.000 0.782 208 E HN 0.767 nan 8.360 nan 0.000 0.491 209 Q N 1.044 120.829 119.800 -0.025 0.000 2.372 209 Q HA 0.500 4.840 4.340 0.000 0.000 0.259 209 Q C -0.770 175.099 176.000 -0.219 0.000 0.993 209 Q CA -0.072 55.661 55.803 -0.117 0.000 0.854 209 Q CB 1.643 30.438 28.738 0.094 0.000 1.231 209 Q HN 0.073 nan 8.270 nan 0.000 0.462 210 I N 2.852 123.094 120.570 -0.547 0.000 2.533 210 I HA 0.490 4.660 4.170 0.000 0.000 0.290 210 I C -0.941 174.729 176.117 -0.744 0.000 1.056 210 I CA -0.647 60.396 61.300 -0.428 0.000 1.057 210 I CB 1.179 39.058 38.000 -0.203 0.000 1.240 210 I HN 0.430 nan 8.210 nan 0.000 0.423 211 F N 2.442 122.445 119.950 0.090 0.000 2.654 211 F HA 0.887 5.414 4.527 -0.000 0.000 0.334 211 F C 1.021 176.738 175.800 -0.138 0.000 1.078 211 F CA -0.366 57.682 58.000 0.079 0.000 0.986 211 F CB 1.007 40.181 39.000 0.289 0.000 1.362 211 F HN 0.667 nan 8.300 nan 0.000 0.498 212 G N 0.225 109.034 108.800 0.015 0.000 2.525 212 G HA2 0.285 4.245 3.960 0.000 0.000 0.248 212 G HA3 0.285 4.245 3.960 0.000 0.000 0.248 212 G C 0.686 175.234 174.900 -0.587 0.000 1.238 212 G CA 0.055 44.825 45.100 -0.551 0.000 0.926 212 G HN 2.173 nan 8.290 nan 0.000 0.574 213 G N -0.852 107.425 108.800 -0.872 0.000 2.176 213 G HA2 0.032 3.992 3.960 0.000 0.000 0.252 213 G HA3 0.032 3.992 3.960 0.000 0.000 0.252 213 G C 0.533 174.728 174.900 -1.176 0.000 1.024 213 G CA 1.419 45.716 45.100 -1.338 0.000 0.755 213 G HN 2.206 nan 8.290 nan 0.000 0.507 214 D N -1.367 118.643 120.400 -0.651 0.000 2.479 214 D HA 0.219 4.859 4.640 0.000 0.000 0.218 214 D C 1.008 177.198 176.300 -0.183 0.000 1.177 214 D CA -0.242 53.552 54.000 -0.343 0.000 0.830 214 D CB 0.562 41.254 40.800 -0.181 0.000 1.014 214 D HN 0.310 nan 8.370 nan 0.000 0.503 215 R N -0.194 120.190 120.500 -0.194 0.000 2.923 215 R HA 0.631 4.971 4.340 0.000 0.000 0.252 215 R C -0.872 175.464 176.300 0.060 0.000 1.130 215 R CA -0.739 55.355 56.100 -0.010 0.000 1.043 215 R CB 1.467 31.751 30.300 -0.027 0.000 1.205 215 R HN 0.104 nan 8.270 nan 0.000 0.495 216 C N 1.003 120.361 119.300 0.095 0.000 2.789 216 C HA 0.193 4.653 4.460 0.000 0.000 0.367 216 C C 1.730 176.806 174.990 0.143 0.000 1.062 216 C CA -0.129 58.955 59.018 0.110 0.000 1.297 216 C CB 0.103 27.936 27.740 0.153 0.000 1.794 216 C HN 1.006 nan 8.230 nan 0.000 0.474 217 T N 1.805 116.361 114.554 0.003 0.000 2.759 217 T HA -0.230 4.120 4.350 0.000 0.000 0.269 217 T C 1.487 176.331 174.700 0.240 0.000 1.042 217 T CA 1.980 64.140 62.100 0.099 0.000 1.140 217 T CB -0.473 68.401 68.868 0.010 0.000 0.864 217 T HN 0.859 nan 8.240 nan 0.000 0.455 218 Y N 2.290 122.653 120.300 0.105 0.000 2.133 218 Y HA -0.100 4.450 4.550 0.000 0.000 0.287 218 Y C 2.800 178.763 175.900 0.104 0.000 1.134 218 Y CA 2.134 60.297 58.100 0.104 0.000 1.133 218 Y CB -0.586 37.922 38.460 0.080 0.000 0.987 218 Y HN 0.228 nan 8.280 nan 0.000 0.502 219 T N 0.383 115.136 114.554 0.332 0.000 2.701 219 T HA -0.170 4.180 4.350 0.000 0.000 0.263 219 T C 0.610 175.386 174.700 0.126 0.000 1.040 219 T CA 1.549 63.784 62.100 0.225 0.000 1.147 219 T CB -0.353 68.634 68.868 0.199 0.000 0.865 219 T HN 0.367 nan 8.240 nan 0.000 0.426 220 E N 2.676 122.979 120.200 0.172 0.000 2.346 220 E HA 0.072 4.422 4.350 0.000 0.000 0.317 220 E C 0.651 177.280 176.600 0.048 0.000 1.404 220 E CA -0.306 56.163 56.400 0.115 0.000 1.534 220 E CB -0.383 29.430 29.700 0.189 0.000 1.309 220 E HN 0.635 nan 8.360 nan 0.000 0.499 221 N N 1.257 119.956 118.700 -0.002 0.000 2.443 221 N HA -0.238 4.502 4.740 0.000 0.000 0.184 221 N C 1.466 176.913 175.510 -0.104 0.000 1.037 221 N CA 0.860 53.880 53.050 -0.051 0.000 0.896 221 N CB 0.078 38.518 38.487 -0.079 0.000 0.959 221 N HN 0.271 nan 8.380 nan 0.000 0.442 222 E N -0.336 119.791 120.200 -0.122 0.000 2.478 222 E HA 0.005 4.355 4.350 0.000 0.000 0.194 222 E C 0.406 176.852 176.600 -0.257 0.000 1.045 222 E CA 0.732 57.039 56.400 -0.155 0.000 0.868 222 E CB -0.191 29.441 29.700 -0.114 0.000 0.885 222 E HN 0.388 nan 8.360 nan 0.000 0.505 223 T N -0.658 113.665 114.554 -0.384 0.000 2.989 223 T HA 0.262 4.612 4.350 0.000 0.000 0.250 223 T C -0.226 173.933 174.700 -0.902 0.000 0.981 223 T CA 0.046 61.722 62.100 -0.706 0.000 0.980 223 T CB 0.161 68.415 68.868 -1.023 0.000 1.133 223 T HN 0.006 nan 8.240 nan 0.000 0.489 224 F N 0.055 119.905 119.950 -0.167 0.000 2.611 224 F HA 0.694 5.222 4.527 0.000 0.000 0.324 224 F C -0.621 175.055 175.800 -0.206 0.000 1.061 224 F CA -2.258 55.634 58.000 -0.180 0.000 0.954 224 F CB 0.864 39.855 39.000 -0.014 0.000 1.301 224 F HN -0.117 nan 8.300 nan 0.000 0.482 225 F N 0.454 120.573 119.950 0.283 0.000 2.378 225 F HA 0.578 5.105 4.527 -0.000 0.000 0.325 225 F C 0.392 176.296 175.800 0.172 0.000 1.097 225 F CA -0.670 57.435 58.000 0.175 0.000 1.079 225 F CB 1.564 40.668 39.000 0.172 0.000 1.240 225 F HN 0.275 nan 8.300 nan 0.000 0.519 226 S N 1.298 117.201 115.700 0.338 0.000 2.689 226 S HA 0.194 4.664 4.470 0.000 0.000 0.274 226 S C -0.003 174.746 174.600 0.247 0.000 1.176 226 S CA -0.576 57.775 58.200 0.252 0.000 1.014 226 S CB 0.101 63.383 63.200 0.137 0.000 1.071 226 S HN 0.601 nan 8.310 nan 0.000 0.478 227 Y N 5.132 125.530 120.300 0.163 0.000 2.242 227 Y HA 0.018 4.568 4.550 0.000 0.000 0.291 227 Y C 2.204 178.198 175.900 0.157 0.000 1.137 227 Y CA 2.060 60.244 58.100 0.140 0.000 1.181 227 Y CB -0.021 38.523 38.460 0.140 0.000 0.989 227 Y HN 0.741 nan 8.280 nan 0.000 0.527 228 R N 0.626 121.280 120.500 0.257 0.000 2.075 228 R HA -0.110 4.230 4.340 0.000 0.000 0.232 228 R C 2.512 178.938 176.300 0.209 0.000 1.126 228 R CA 1.850 58.094 56.100 0.239 0.000 0.963 228 R CB -0.485 30.052 30.300 0.396 0.000 0.858 228 R HN 0.356 nan 8.270 nan 0.000 0.435 229 R N -0.460 120.135 120.500 0.159 0.000 2.062 229 R HA -0.040 4.300 4.340 0.000 0.000 0.226 229 R C 0.639 176.899 176.300 -0.067 0.000 1.125 229 R CA 1.833 57.891 56.100 -0.071 0.000 0.966 229 R CB 0.077 30.088 30.300 -0.481 0.000 0.861 229 R HN 0.261 nan 8.270 nan 0.000 0.433 230 D N -0.606 119.762 120.400 -0.053 0.000 2.417 230 D HA -0.008 4.632 4.640 0.000 0.000 0.207 230 D C 0.756 176.989 176.300 -0.111 0.000 1.075 230 D CA 0.075 54.038 54.000 -0.062 0.000 0.851 230 D CB 0.627 41.418 40.800 -0.015 0.000 0.976 230 D HN 0.185 nan 8.370 nan 0.000 0.505 231 K N -0.070 120.192 120.400 -0.230 0.000 10.883 231 K HA -0.206 4.114 4.320 0.000 0.000 0.526 231 K C -0.269 176.245 176.600 -0.143 0.000 0.382 231 K CA 1.806 57.864 56.287 -0.381 0.000 1.943 231 K CB -1.329 31.039 32.500 -0.220 0.000 0.766 231 K HN 0.135 nan 8.250 nan 0.000 1.214 232 T N 1.299 115.813 114.554 -0.067 0.000 2.753 232 T HA 0.473 4.823 4.350 0.000 0.000 0.297 232 T C -0.257 174.382 174.700 -0.101 0.000 0.981 232 T CA 0.391 62.480 62.100 -0.019 0.000 0.956 232 T CB 1.466 70.299 68.868 -0.059 0.000 0.936 232 T HN 0.495 nan 8.240 nan 0.000 0.463 233 T N 1.685 116.235 114.554 -0.007 0.000 2.653 233 T HA 0.648 4.998 4.350 0.000 0.000 0.306 233 T C 0.213 174.900 174.700 -0.022 0.000 1.426 233 T CA -0.125 61.926 62.100 -0.082 0.000 1.008 233 T CB 0.714 69.618 68.868 0.059 0.000 1.692 233 T HN 0.624 nan 8.240 nan 0.000 0.483 234 G N 0.511 108.928 108.800 -0.639 0.000 2.508 234 G HA2 0.670 4.630 3.960 0.000 0.000 0.278 234 G HA3 0.670 4.630 3.960 0.000 0.000 0.278 234 G C -0.930 173.402 174.900 -0.946 0.000 1.389 234 G CA -0.364 43.976 45.100 -1.267 0.000 1.050 234 G HN 0.659 nan 8.290 nan 0.000 0.522 235 R N -1.277 118.871 120.500 -0.586 0.000 2.725 235 R HA 0.492 4.832 4.340 0.000 0.000 0.277 235 R C -0.863 175.620 176.300 0.306 0.000 0.987 235 R CA -0.731 55.365 56.100 -0.006 0.000 0.901 235 R CB 1.944 32.203 30.300 -0.067 0.000 1.207 235 R HN 0.449 nan 8.270 nan 0.000 0.463 236 M N 0.777 120.605 119.600 0.380 0.000 2.753 236 M HA 0.775 5.255 4.480 0.000 0.000 0.299 236 M C -0.210 176.248 176.300 0.263 0.000 1.219 236 M CA -0.565 54.967 55.300 0.386 0.000 0.900 236 M CB 1.820 34.655 32.600 0.391 0.000 1.628 236 M HN 0.716 nan 8.290 nan 0.000 0.502 237 A N -0.182 122.807 122.820 0.281 0.000 2.572 237 A HA 0.854 5.174 4.320 0.000 0.000 0.295 237 A C -1.319 176.204 177.584 -0.102 0.000 1.072 237 A CA -0.696 51.386 52.037 0.074 0.000 0.691 237 A CB 1.429 20.530 19.000 0.170 0.000 1.291 237 A HN 0.615 nan 8.150 nan 0.000 0.404 238 S N 0.393 115.908 115.700 -0.308 0.000 2.473 238 S HA 0.802 5.272 4.470 0.000 0.000 0.307 238 S C -1.215 173.164 174.600 -0.369 0.000 1.094 238 S CA -0.153 57.968 58.200 -0.131 0.000 1.070 238 S CB 0.412 63.654 63.200 0.068 0.000 1.019 238 S HN 0.441 nan 8.310 nan 0.000 0.480 239 F N 2.237 122.312 119.950 0.208 0.000 2.540 239 F HA 0.709 5.236 4.527 -0.000 0.000 0.317 239 F C -0.127 175.856 175.800 0.305 0.000 1.104 239 F CA -0.857 57.291 58.000 0.247 0.000 0.913 239 F CB 1.254 40.423 39.000 0.281 0.000 1.170 239 F HN 0.394 nan 8.300 nan 0.000 0.450 240 I N 2.736 123.603 120.570 0.495 0.000 2.894 240 I HA 0.730 4.900 4.170 0.000 0.000 0.302 240 I C -2.026 174.361 176.117 0.451 0.000 1.188 240 I CA -0.541 60.941 61.300 0.302 0.000 1.014 240 I CB 2.198 40.329 38.000 0.218 0.000 1.242 240 I HN 0.830 nan 8.210 nan 0.000 0.430 241 W N 5.255 126.591 121.300 0.060 0.000 3.173 241 W HA 0.526 5.186 4.660 -0.000 0.000 0.313 241 W C -2.636 173.878 176.519 -0.009 0.000 1.228 241 W CA -1.028 56.318 57.345 0.001 0.000 1.185 241 W CB 0.163 29.606 29.460 -0.029 0.000 1.390 241 W HN 0.309 nan 8.180 nan 0.000 0.568 242 L N 3.716 125.016 121.223 0.127 0.000 2.326 242 L HA 0.399 4.739 4.340 0.000 0.000 0.278 242 L C 0.899 177.860 176.870 0.151 0.000 1.092 242 L CA -0.842 54.012 54.840 0.024 0.000 0.810 242 L CB 0.488 42.549 42.059 0.004 0.000 1.153 242 L HN 0.439 nan 8.230 nan 0.000 0.439 243 I N 0.000 120.601 120.570 0.052 0.000 2.984 243 I HA 0.000 4.170 4.170 0.000 0.000 0.288 243 I CA 0.000 61.374 61.300 0.123 0.000 1.566 243 I CB 0.000 38.023 38.000 0.039 0.000 1.214 243 I HN 0.000 nan 8.210 nan 0.000 0.494