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 1llo_1_A DATA FIRST_RESID 1 DATA SEQUENCE GGIAIYWGQN GNEGTLTQTc STRKYSYVNI AFLNKFGNGQ TPQINLAGHc DATA SEQUENCE NPAAGGcTIV SNGIRScQIQ GIKVMLSLGG GIGSYTLASQ ADAKNVADYL DATA SEQUENCE WNNFLGGKSS SRPLGDAVLD GIDFDIEHGS TLYWDDLARY LSAYSKQGKK DATA SEQUENCE VYLTAAPQcP FPDRYLGTAL NTGLFDYVWV QFYNNPPcQY SSGNINNIIN DATA SEQUENCE SWNRWTTSIN AGKIFLGLPA APEAAGSGYV PPDVLISRIL PEIKKSPKYG DATA SEQUENCE GVMLWSKFYD DKNGYSSSIL DSV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.964 174.900 0.107 0.000 0.946 1 G CA 0.000 45.147 45.100 0.079 0.000 0.502 2 G N -1.221 107.668 108.800 0.148 0.000 2.766 2 G HA2 0.635 4.593 3.960 -0.004 0.000 0.288 2 G HA3 0.635 4.593 3.960 -0.004 0.000 0.288 2 G C -1.404 173.711 174.900 0.358 0.000 1.408 2 G CA -0.769 44.467 45.100 0.227 0.000 0.852 2 G HN 0.640 nan 8.290 nan 0.000 0.487 3 I N 0.904 121.656 120.570 0.303 0.000 2.377 3 I HA 0.548 4.716 4.170 -0.004 0.000 0.293 3 I C 0.388 176.671 176.117 0.278 0.000 0.987 3 I CA -0.784 60.712 61.300 0.326 0.000 1.185 3 I CB 1.949 40.133 38.000 0.308 0.000 1.341 3 I HN 0.542 nan 8.210 nan 0.000 0.455 4 A N 6.986 129.871 122.820 0.108 0.000 2.304 4 A HA 0.765 5.083 4.320 -0.004 0.000 0.323 4 A C -0.916 176.465 177.584 -0.338 0.000 1.195 4 A CA -0.380 51.492 52.037 -0.274 0.000 0.826 4 A CB 1.024 19.410 19.000 -1.022 0.000 1.184 4 A HN 0.603 nan 8.150 nan 0.000 0.496 5 I N 1.157 121.445 120.570 -0.471 0.000 2.646 5 I HA 0.602 4.770 4.170 -0.004 0.000 0.299 5 I C -1.486 174.338 176.117 -0.488 0.000 1.036 5 I CA -0.799 60.205 61.300 -0.494 0.000 1.074 5 I CB 1.561 38.950 38.000 -1.017 0.000 1.258 5 I HN 0.592 nan 8.210 nan 0.000 0.430 6 Y N 4.930 125.008 120.300 -0.369 0.000 2.342 6 Y HA 0.467 5.015 4.550 -0.003 0.000 0.334 6 Y C -1.002 174.682 175.900 -0.361 0.000 1.067 6 Y CA 0.153 58.054 58.100 -0.332 0.000 1.128 6 Y CB 1.539 39.826 38.460 -0.288 0.000 1.200 6 Y HN 0.656 nan 8.280 nan 0.000 0.464 7 W N 2.664 123.764 121.300 -0.334 0.000 2.915 7 W HA 0.595 5.253 4.660 -0.003 0.000 0.337 7 W C 0.153 176.510 176.519 -0.271 0.000 1.102 7 W CA -0.217 56.943 57.345 -0.309 0.000 1.224 7 W CB 1.977 31.259 29.460 -0.295 0.000 1.416 7 W HN 0.657 nan 8.180 nan 0.000 0.503 8 G N 2.249 110.415 108.800 -1.057 0.000 2.813 8 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.194 8 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.194 8 G C 0.592 175.213 174.900 -0.464 0.000 1.010 8 G CA -0.056 44.417 45.100 -1.045 0.000 0.771 8 G HN 0.414 nan 8.290 nan 0.000 0.485 9 Q N 0.539 120.125 119.800 -0.356 0.000 2.280 9 Q HA 0.223 4.561 4.340 -0.004 0.000 0.201 9 Q C 0.039 175.903 176.000 -0.227 0.000 0.890 9 Q CA 0.180 55.893 55.803 -0.151 0.000 0.947 9 Q CB 0.541 29.343 28.738 0.107 0.000 1.081 9 Q HN 0.490 nan 8.270 nan 0.000 0.502 10 N N -0.669 117.806 118.700 -0.375 0.000 2.549 10 N HA 0.129 4.867 4.740 -0.004 0.000 0.290 10 N C 0.558 175.671 175.510 -0.660 0.000 1.122 10 N CA 0.043 52.766 53.050 -0.545 0.000 0.885 10 N CB 1.486 39.443 38.487 -0.883 0.000 1.455 10 N HN 0.060 nan 8.380 nan 0.000 0.521 11 G N 2.213 110.598 108.800 -0.692 0.000 2.485 11 G HA2 -0.253 3.704 3.960 -0.004 0.000 0.221 11 G HA3 -0.253 3.704 3.960 -0.004 0.000 0.221 11 G C 0.944 175.526 174.900 -0.529 0.000 1.115 11 G CA 0.549 45.150 45.100 -0.831 0.000 0.751 11 G HN 0.610 nan 8.290 nan 0.000 0.567 12 N N 0.911 119.404 118.700 -0.346 0.000 2.383 12 N HA 0.004 4.742 4.740 -0.004 0.000 0.192 12 N C 1.702 177.251 175.510 0.066 0.000 1.141 12 N CA 0.674 53.662 53.050 -0.103 0.000 0.851 12 N CB 0.171 38.645 38.487 -0.022 0.000 0.976 12 N HN 0.762 nan 8.380 nan 0.000 0.465 13 E N 0.338 120.575 120.200 0.061 0.000 2.476 13 E HA 0.230 4.578 4.350 -0.004 0.000 0.191 13 E C 0.469 177.225 176.600 0.260 0.000 1.064 13 E CA -0.091 56.437 56.400 0.215 0.000 0.866 13 E CB 0.022 29.831 29.700 0.182 0.000 0.952 13 E HN 0.052 nan 8.360 nan 0.000 0.492 14 G N 1.352 110.312 108.800 0.267 0.000 2.662 14 G HA2 -0.223 3.734 3.960 -0.004 0.000 0.686 14 G HA3 -0.223 3.734 3.960 -0.004 0.000 0.686 14 G C 0.016 175.214 174.900 0.495 0.000 1.271 14 G CA -0.446 44.832 45.100 0.295 0.000 0.816 14 G HN 0.404 nan 8.290 nan 0.000 0.608 15 T N -0.856 113.878 114.554 0.301 0.000 2.813 15 T HA 0.441 4.788 4.350 -0.004 0.000 0.297 15 T C 1.760 176.424 174.700 -0.060 0.000 1.036 15 T CA 0.427 62.666 62.100 0.231 0.000 1.044 15 T CB 1.252 70.176 68.868 0.094 0.000 0.993 15 T HN 1.683 nan 8.240 nan 0.000 0.535 16 L N 1.496 122.431 121.223 -0.481 0.000 2.083 16 L HA 0.011 4.349 4.340 -0.004 0.000 0.209 16 L C 2.638 179.237 176.870 -0.451 0.000 1.083 16 L CA 2.077 56.333 54.840 -0.974 0.000 0.752 16 L CB -1.611 39.751 42.059 -1.161 0.000 0.899 16 L HN 0.978 nan 8.230 nan 0.000 0.433 17 T N -0.546 113.850 114.554 -0.263 0.000 2.684 17 T HA -0.242 4.106 4.350 -0.004 0.000 0.267 17 T C 1.799 176.433 174.700 -0.110 0.000 1.036 17 T CA 1.930 63.935 62.100 -0.158 0.000 1.148 17 T CB -0.193 68.617 68.868 -0.097 0.000 0.863 17 T HN 0.507 nan 8.240 nan 0.000 0.436 18 Q N 0.270 120.029 119.800 -0.068 0.000 2.084 18 Q HA -0.088 4.250 4.340 -0.004 0.000 0.202 18 Q C 2.644 178.638 176.000 -0.010 0.000 0.978 18 Q CA 1.516 57.307 55.803 -0.019 0.000 0.844 18 Q CB -0.451 28.306 28.738 0.032 0.000 0.898 18 Q HN 0.429 nan 8.270 nan 0.000 0.426 19 T N 0.272 114.807 114.554 -0.033 0.000 2.720 19 T HA -0.183 4.165 4.350 -0.004 0.000 0.268 19 T C 1.982 176.720 174.700 0.064 0.000 1.037 19 T CA 1.194 63.315 62.100 0.035 0.000 1.144 19 T CB -0.333 68.460 68.868 -0.126 0.000 0.864 19 T HN 0.387 nan 8.240 nan 0.000 0.444 20 c N 1.082 119.646 118.600 -0.059 0.000 2.450 20 c HA 0.065 4.633 4.570 -0.004 0.000 0.279 20 c C 3.102 177.161 174.090 -0.051 0.000 1.335 20 c CA 0.385 56.685 56.329 -0.049 0.000 1.749 20 c CB -1.054 41.386 42.510 -0.118 0.000 1.963 20 c HN 0.480 nan 8.230 nan 0.000 0.501 21 S N 0.843 116.510 115.700 -0.055 0.000 2.507 21 S HA -0.127 4.341 4.470 -0.004 0.000 0.235 21 S C 1.947 176.508 174.600 -0.064 0.000 0.988 21 S CA 1.546 59.712 58.200 -0.056 0.000 0.944 21 S CB -0.434 62.738 63.200 -0.047 0.000 0.762 21 S HN 0.906 nan 8.310 nan 0.000 0.526 22 T N 0.025 114.537 114.554 -0.070 0.000 2.929 22 T HA -0.045 4.303 4.350 -0.004 0.000 0.271 22 T C 0.897 175.495 174.700 -0.170 0.000 1.085 22 T CA 0.668 62.695 62.100 -0.122 0.000 1.125 22 T CB -0.416 68.341 68.868 -0.185 0.000 0.874 22 T HN 0.463 nan 8.240 nan 0.000 0.494 23 R N 0.041 120.446 120.500 -0.159 0.000 3.953 23 R HA -0.178 4.160 4.340 -0.004 0.000 0.340 23 R C 1.027 177.189 176.300 -0.231 0.000 1.195 23 R CA 1.375 57.382 56.100 -0.157 0.000 0.929 23 R CB -1.741 28.491 30.300 -0.114 0.000 1.402 23 R HN 0.488 nan 8.270 nan 0.000 0.540 24 K N -0.372 119.768 120.400 -0.434 0.000 2.334 24 K HA 0.074 4.392 4.320 -0.004 0.000 0.195 24 K C -0.108 176.209 176.600 -0.471 0.000 1.045 24 K CA 0.747 56.705 56.287 -0.547 0.000 1.004 24 K CB 0.318 32.324 32.500 -0.823 0.000 0.837 24 K HN 0.065 nan 8.250 nan 0.000 0.510 25 Y N -0.328 119.931 120.300 -0.068 0.000 2.387 25 Y HA 0.218 4.766 4.550 -0.003 0.000 0.336 25 Y C 1.138 176.936 175.900 -0.169 0.000 1.067 25 Y CA -1.004 57.039 58.100 -0.095 0.000 1.114 25 Y CB 1.965 40.360 38.460 -0.109 0.000 1.208 25 Y HN -0.219 nan 8.280 nan 0.000 0.458 26 S N 0.442 116.101 115.700 -0.067 0.000 2.497 26 S HA 0.207 4.675 4.470 -0.004 0.000 0.218 26 S C -0.888 173.224 174.600 -0.813 0.000 1.023 26 S CA 0.185 58.122 58.200 -0.439 0.000 0.913 26 S CB 0.093 62.971 63.200 -0.537 0.000 0.800 26 S HN 0.539 nan 8.310 nan 0.000 0.505 27 Y N 0.153 120.374 120.300 -0.132 0.000 2.492 27 Y HA 0.634 5.183 4.550 -0.003 0.000 0.346 27 Y C -0.636 175.064 175.900 -0.334 0.000 0.997 27 Y CA -1.123 56.831 58.100 -0.244 0.000 1.025 27 Y CB 1.427 39.675 38.460 -0.354 0.000 1.263 27 Y HN -0.282 nan 8.280 nan 0.000 0.454 28 V N 3.227 123.028 119.914 -0.189 0.000 2.531 28 V HA 0.416 4.533 4.120 -0.004 0.000 0.301 28 V C -0.916 174.996 176.094 -0.304 0.000 1.034 28 V CA -1.091 61.027 62.300 -0.303 0.000 0.865 28 V CB 1.753 33.408 31.823 -0.279 0.000 0.995 28 V HN 0.734 nan 8.190 nan 0.000 0.424 29 N N 4.605 123.016 118.700 -0.482 0.000 2.408 29 N HA 0.547 5.285 4.740 -0.004 0.000 0.280 29 N C -0.729 174.645 175.510 -0.226 0.000 1.002 29 N CA -0.345 52.434 53.050 -0.452 0.000 0.907 29 N CB 2.530 40.381 38.487 -1.060 0.000 1.161 29 N HN 0.557 nan 8.380 nan 0.000 0.488 30 I N 1.610 122.145 120.570 -0.058 0.000 2.312 30 I HA 0.274 4.442 4.170 -0.004 0.000 0.291 30 I C 0.347 176.448 176.117 -0.027 0.000 1.031 30 I CA -0.554 60.789 61.300 0.070 0.000 1.293 30 I CB 0.901 38.976 38.000 0.126 0.000 1.403 30 I HN 0.369 nan 8.210 nan 0.000 0.484 31 A N 7.734 130.440 122.820 -0.189 0.000 2.273 31 A HA 0.836 5.154 4.320 -0.004 0.000 0.315 31 A C -1.015 176.352 177.584 -0.361 0.000 1.256 31 A CA -0.178 51.435 52.037 -0.706 0.000 0.851 31 A CB 0.250 18.541 19.000 -1.183 0.000 1.172 31 A HN 0.554 nan 8.150 nan 0.000 0.508 32 F N 0.464 120.483 119.950 0.115 0.000 2.668 32 F HA 0.425 4.951 4.527 -0.003 0.000 0.309 32 F C -0.503 175.346 175.800 0.081 0.000 1.117 32 F CA -0.744 57.316 58.000 0.099 0.000 0.951 32 F CB 2.122 41.175 39.000 0.088 0.000 1.323 32 F HN 0.398 nan 8.300 nan 0.000 0.451 33 L N 3.694 125.088 121.223 0.284 0.000 2.328 33 L HA 0.353 4.691 4.340 -0.004 0.000 0.280 33 L C 0.691 177.743 176.870 0.305 0.000 1.111 33 L CA -0.002 54.975 54.840 0.228 0.000 0.909 33 L CB -0.345 41.754 42.059 0.066 0.000 1.277 33 L HN 0.594 nan 8.230 nan 0.000 0.433 34 N N 3.107 121.970 118.700 0.273 0.000 2.280 34 N HA -0.001 4.737 4.740 -0.004 0.000 0.192 34 N C -0.077 175.569 175.510 0.226 0.000 1.109 34 N CA -0.053 53.113 53.050 0.194 0.000 0.855 34 N CB 0.257 38.836 38.487 0.153 0.000 0.974 34 N HN 0.558 nan 8.380 nan 0.000 0.482 35 K N 0.262 120.808 120.400 0.243 0.000 2.541 35 K HA 0.409 4.727 4.320 -0.004 0.000 0.250 35 K C -1.751 174.986 176.600 0.228 0.000 0.950 35 K CA -0.709 55.660 56.287 0.137 0.000 0.805 35 K CB 1.067 33.634 32.500 0.113 0.000 1.166 35 K HN 0.042 nan 8.250 nan 0.000 0.430 36 F N 0.469 120.495 119.950 0.126 0.000 2.842 36 F HA 0.679 5.204 4.527 -0.004 0.000 0.319 36 F C -0.368 175.489 175.800 0.096 0.000 1.159 36 F CA -0.208 57.827 58.000 0.059 0.000 0.902 36 F CB 0.455 39.481 39.000 0.043 0.000 1.311 36 F HN 0.763 nan 8.300 nan 0.000 0.453 37 G N 1.777 110.744 108.800 0.277 0.000 2.730 37 G HA2 0.238 4.196 3.960 -0.004 0.000 0.686 37 G HA3 0.238 4.196 3.960 -0.004 0.000 0.686 37 G C -0.270 174.665 174.900 0.060 0.000 1.343 37 G CA 0.010 45.212 45.100 0.170 0.000 0.826 37 G HN 2.355 nan 8.290 nan 0.000 0.582 38 N N -0.809 117.916 118.700 0.042 0.000 2.725 38 N HA 0.049 4.787 4.740 -0.004 0.000 0.249 38 N C 1.881 177.399 175.510 0.014 0.000 1.103 38 N CA 3.230 56.291 53.050 0.018 0.000 0.707 38 N CB -1.056 37.435 38.487 0.008 0.000 1.043 38 N HN 2.721 nan 8.380 nan 0.000 0.553 39 G N -1.889 106.923 108.800 0.020 0.000 2.179 39 G HA2 -0.350 3.608 3.960 -0.004 0.000 0.260 39 G HA3 -0.350 3.608 3.960 -0.004 0.000 0.260 39 G C -0.045 174.863 174.900 0.013 0.000 0.977 39 G CA 0.579 45.688 45.100 0.015 0.000 0.641 39 G HN 0.655 nan 8.290 nan 0.000 0.533 40 Q N 0.618 120.428 119.800 0.016 0.000 2.373 40 Q HA 0.455 4.793 4.340 -0.004 0.000 0.255 40 Q C 0.170 176.173 176.000 0.004 0.000 0.980 40 Q CA 0.333 56.144 55.803 0.014 0.000 0.882 40 Q CB 0.633 29.382 28.738 0.018 0.000 1.249 40 Q HN 0.196 nan 8.270 nan 0.000 0.438 41 T N 4.351 118.908 114.554 0.005 0.000 2.779 41 T HA 0.196 4.543 4.350 -0.004 0.000 0.296 41 T C -2.257 172.435 174.700 -0.013 0.000 0.938 41 T CA -1.152 60.941 62.100 -0.012 0.000 1.119 41 T CB 0.361 69.242 68.868 0.020 0.000 0.891 41 T HN 0.324 nan 8.240 nan 0.000 0.526 42 P HA 0.188 nan 4.420 nan 0.000 0.268 42 P C -0.510 176.851 177.300 0.101 0.000 1.205 42 P CA -0.248 62.825 63.100 -0.044 0.000 0.771 42 P CB 0.526 31.955 31.700 -0.452 0.000 0.858 43 Q N 1.845 121.750 119.800 0.176 0.000 2.331 43 Q HA 0.529 4.867 4.340 -0.004 0.000 0.272 43 Q C -1.276 174.863 176.000 0.231 0.000 1.062 43 Q CA -0.932 54.986 55.803 0.191 0.000 0.806 43 Q CB 2.166 30.987 28.738 0.138 0.000 1.312 43 Q HN 0.395 nan 8.270 nan 0.000 0.431 44 I N 3.014 123.730 120.570 0.244 0.000 2.440 44 I HA 0.313 4.481 4.170 -0.004 0.000 0.294 44 I C -0.859 175.370 176.117 0.186 0.000 0.995 44 I CA -0.283 61.160 61.300 0.238 0.000 1.306 44 I CB 0.793 38.961 38.000 0.281 0.000 1.407 44 I HN 0.558 nan 8.210 nan 0.000 0.501 45 N N 8.054 126.865 118.700 0.185 0.000 2.442 45 N HA 0.315 5.053 4.740 -0.004 0.000 0.274 45 N C -1.091 174.486 175.510 0.112 0.000 1.002 45 N CA -0.436 52.703 53.050 0.148 0.000 0.910 45 N CB 1.514 40.100 38.487 0.167 0.000 1.244 45 N HN 0.668 nan 8.380 nan 0.000 0.492 46 L N 3.460 124.723 121.223 0.068 0.000 3.209 46 L HA 0.352 4.690 4.340 -0.004 0.000 0.279 46 L C 1.239 178.113 176.870 0.007 0.000 1.301 46 L CA -0.237 54.604 54.840 0.002 0.000 1.004 46 L CB -0.207 41.847 42.059 -0.008 0.000 1.402 46 L HN 0.752 nan 8.230 nan 0.000 0.577 47 A N 1.021 123.839 122.820 -0.005 0.000 5.395 47 A HA -0.328 3.990 4.320 -0.004 0.000 0.332 47 A C 1.517 179.054 177.584 -0.078 0.000 1.754 47 A CA 1.469 53.473 52.037 -0.056 0.000 0.716 47 A CB -1.671 17.251 19.000 -0.131 0.000 1.411 47 A HN 0.583 nan 8.150 nan 0.000 0.398 48 G N -2.616 106.080 108.800 -0.174 0.000 2.985 48 G HA2 0.274 4.232 3.960 -0.004 0.000 0.209 48 G HA3 0.274 4.232 3.960 -0.004 0.000 0.209 48 G C 0.951 175.754 174.900 -0.162 0.000 1.165 48 G CA 1.115 46.119 45.100 -0.161 0.000 0.776 48 G HN 0.764 nan 8.290 nan 0.000 0.541 49 H N 0.116 119.120 119.070 -0.111 0.000 2.321 49 H HA -0.027 4.526 4.556 -0.004 0.000 0.300 49 H C 1.346 176.675 175.328 0.002 0.000 1.087 49 H CA 1.549 57.560 56.048 -0.063 0.000 1.319 49 H CB -0.072 29.621 29.762 -0.116 0.000 1.379 49 H HN 0.534 nan 8.280 nan 0.000 0.501 50 c N -1.433 117.247 118.600 0.132 0.000 3.306 50 c HA 0.449 5.016 4.570 -0.004 0.000 0.335 50 c C -0.632 173.502 174.090 0.073 0.000 1.382 50 c CA -1.387 55.000 56.329 0.098 0.000 1.254 50 c CB 1.831 44.413 42.510 0.120 0.000 1.555 50 c HN 0.343 nan 8.230 nan 0.000 0.463 51 N N 1.597 120.334 118.700 0.061 0.000 2.417 51 N HA 0.483 5.221 4.740 -0.004 0.000 0.274 51 N C -1.753 173.794 175.510 0.062 0.000 0.987 51 N CA -1.499 51.584 53.050 0.055 0.000 0.912 51 N CB 2.388 40.900 38.487 0.040 0.000 1.177 51 N HN 0.585 nan 8.380 nan 0.000 0.490 52 P HA -0.011 nan 4.420 nan 0.000 0.226 52 P C 0.125 177.461 177.300 0.061 0.000 1.153 52 P CA 0.379 63.526 63.100 0.080 0.000 0.777 52 P CB 0.117 31.881 31.700 0.108 0.000 0.794 53 A N 0.615 123.467 122.820 0.053 0.000 2.483 53 A HA 0.384 4.702 4.320 -0.004 0.000 0.238 53 A C 1.303 178.906 177.584 0.032 0.000 1.070 53 A CA 0.562 52.624 52.037 0.041 0.000 0.770 53 A CB -0.898 18.124 19.000 0.037 0.000 1.008 53 A HN 0.313 nan 8.150 nan 0.000 0.497 54 A N 0.990 123.825 122.820 0.025 0.000 2.826 54 A HA 0.190 4.508 4.320 -0.004 0.000 0.274 54 A C 2.020 179.613 177.584 0.014 0.000 1.443 54 A CA 1.597 53.645 52.037 0.017 0.000 0.833 54 A CB -1.883 17.127 19.000 0.016 0.000 1.023 54 A HN 3.138 nan 8.150 nan 0.000 0.600 55 G N -2.734 106.076 108.800 0.016 0.000 2.198 55 G HA2 0.019 3.976 3.960 -0.004 0.000 0.260 55 G HA3 0.019 3.976 3.960 -0.004 0.000 0.260 55 G C 1.780 176.692 174.900 0.020 0.000 1.025 55 G CA 1.146 46.252 45.100 0.010 0.000 0.769 55 G HN 2.259 nan 8.290 nan 0.000 0.507 56 G N -1.119 107.700 108.800 0.031 0.000 2.470 56 G HA2 -0.039 3.919 3.960 -0.004 0.000 0.220 56 G HA3 -0.039 3.919 3.960 -0.004 0.000 0.220 56 G C 1.547 176.478 174.900 0.052 0.000 1.121 56 G CA 1.745 46.869 45.100 0.039 0.000 0.766 56 G HN 0.793 nan 8.290 nan 0.000 0.553 57 c N 1.229 119.864 118.600 0.058 0.000 2.855 57 c HA 0.196 4.764 4.570 -0.004 0.000 0.279 57 c C 2.861 176.986 174.090 0.058 0.000 1.270 57 c CA 0.388 56.764 56.329 0.078 0.000 1.702 57 c CB -0.726 41.848 42.510 0.107 0.000 1.949 57 c HN 0.609 nan 8.230 nan 0.000 0.618 58 T N -1.052 113.519 114.554 0.028 0.000 3.007 58 T HA -0.121 4.227 4.350 -0.004 0.000 0.270 58 T C 1.531 176.234 174.700 0.006 0.000 1.107 58 T CA 0.863 62.966 62.100 0.004 0.000 1.118 58 T CB -0.419 68.440 68.868 -0.015 0.000 0.889 58 T HN 0.339 nan 8.240 nan 0.000 0.506 59 I N 1.609 122.192 120.570 0.022 0.000 2.567 59 I HA -0.026 4.141 4.170 -0.004 0.000 0.257 59 I C 2.132 178.255 176.117 0.010 0.000 1.184 59 I CA 0.266 61.577 61.300 0.018 0.000 1.451 59 I CB -0.455 37.566 38.000 0.035 0.000 1.089 59 I HN 0.150 nan 8.210 nan 0.000 0.441 60 V N -0.221 119.708 119.914 0.026 0.000 2.594 60 V HA -0.236 3.882 4.120 -0.004 0.000 0.253 60 V C 2.567 178.632 176.094 -0.049 0.000 1.069 60 V CA 1.749 64.048 62.300 -0.002 0.000 1.082 60 V CB -1.009 30.851 31.823 0.062 0.000 0.680 60 V HN 0.428 nan 8.190 nan 0.000 0.469 61 S N 0.465 116.146 115.700 -0.032 0.000 2.400 61 S HA -0.205 4.263 4.470 -0.004 0.000 0.232 61 S C 1.924 176.488 174.600 -0.060 0.000 1.025 61 S CA 1.356 59.528 58.200 -0.046 0.000 0.993 61 S CB -0.427 62.748 63.200 -0.043 0.000 0.808 61 S HN 0.648 nan 8.310 nan 0.000 0.478 62 N N 1.388 120.055 118.700 -0.055 0.000 2.084 62 N HA -0.071 4.666 4.740 -0.004 0.000 0.190 62 N C 1.948 177.406 175.510 -0.086 0.000 1.030 62 N CA 1.422 54.437 53.050 -0.059 0.000 0.849 62 N CB -1.008 37.452 38.487 -0.044 0.000 1.012 62 N HN 0.476 nan 8.380 nan 0.000 0.423 63 G N 1.259 109.987 108.800 -0.120 0.000 2.418 63 G HA2 -0.149 3.809 3.960 -0.004 0.000 0.217 63 G HA3 -0.149 3.809 3.960 -0.004 0.000 0.217 63 G C 1.712 176.501 174.900 -0.186 0.000 1.158 63 G CA 0.383 45.373 45.100 -0.183 0.000 0.771 63 G HN 0.261 nan 8.290 nan 0.000 0.545 64 I N 0.121 120.595 120.570 -0.161 0.000 2.163 64 I HA -0.195 3.973 4.170 -0.004 0.000 0.243 64 I C 3.054 179.111 176.117 -0.101 0.000 1.085 64 I CA 1.154 62.374 61.300 -0.132 0.000 1.347 64 I CB -0.216 37.731 38.000 -0.087 0.000 1.044 64 I HN 0.084 nan 8.210 nan 0.000 0.408 65 R N -0.037 120.413 120.500 -0.082 0.000 2.081 65 R HA -0.151 4.186 4.340 -0.004 0.000 0.235 65 R C 2.580 178.838 176.300 -0.070 0.000 1.131 65 R CA 1.632 57.693 56.100 -0.065 0.000 0.960 65 R CB -0.459 29.808 30.300 -0.054 0.000 0.856 65 R HN 0.262 nan 8.270 nan 0.000 0.436 66 S N 0.149 115.800 115.700 -0.082 0.000 2.370 66 S HA -0.179 4.289 4.470 -0.004 0.000 0.226 66 S C 2.095 176.641 174.600 -0.091 0.000 1.033 66 S CA 1.374 59.525 58.200 -0.082 0.000 1.011 66 S CB -0.237 62.910 63.200 -0.090 0.000 0.852 66 S HN 0.470 nan 8.310 nan 0.000 0.457 67 c N 1.184 119.715 118.600 -0.115 0.000 2.432 67 c HA -0.054 4.513 4.570 -0.004 0.000 0.277 67 c C 2.809 176.841 174.090 -0.097 0.000 1.249 67 c CA 0.835 57.092 56.329 -0.120 0.000 1.725 67 c CB -1.579 40.838 42.510 -0.154 0.000 2.028 67 c HN 0.670 nan 8.230 nan 0.000 0.477 68 Q N 0.073 119.823 119.800 -0.084 0.000 2.124 68 Q HA -0.118 4.219 4.340 -0.004 0.000 0.202 68 Q C 2.224 178.193 176.000 -0.051 0.000 0.977 68 Q CA 1.096 56.861 55.803 -0.063 0.000 0.850 68 Q CB -0.179 28.531 28.738 -0.046 0.000 0.901 68 Q HN 0.570 nan 8.270 nan 0.000 0.429 69 I N 0.906 121.446 120.570 -0.051 0.000 2.335 69 I HA -0.223 3.945 4.170 -0.004 0.000 0.251 69 I C 1.633 177.724 176.117 -0.044 0.000 1.129 69 I CA 1.479 62.755 61.300 -0.041 0.000 1.402 69 I CB -0.478 37.498 38.000 -0.041 0.000 1.069 69 I HN 0.308 nan 8.210 nan 0.000 0.424 70 Q N -0.024 119.742 119.800 -0.057 0.000 2.280 70 Q HA 0.170 4.508 4.340 -0.004 0.000 0.202 70 Q C 1.351 177.310 176.000 -0.068 0.000 0.903 70 Q CA 0.611 56.378 55.803 -0.061 0.000 0.948 70 Q CB 0.356 29.052 28.738 -0.069 0.000 1.058 70 Q HN 0.602 nan 8.270 nan 0.000 0.493 71 G N 1.407 110.168 108.800 -0.065 0.000 2.148 71 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.254 71 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.254 71 G C 0.186 175.014 174.900 -0.120 0.000 0.981 71 G CA -0.022 45.035 45.100 -0.072 0.000 0.670 71 G HN 0.361 nan 8.290 nan 0.000 0.528 72 I N 0.932 121.421 120.570 -0.135 0.000 2.365 72 I HA 0.285 4.452 4.170 -0.004 0.000 0.291 72 I C 0.763 176.782 176.117 -0.164 0.000 1.004 72 I CA -0.438 60.746 61.300 -0.193 0.000 1.311 72 I CB 1.061 38.962 38.000 -0.165 0.000 1.401 72 I HN -0.064 nan 8.210 nan 0.000 0.491 73 K N 5.280 125.567 120.400 -0.188 0.000 2.205 73 K HA 0.511 4.829 4.320 -0.004 0.000 0.279 73 K C -1.023 175.548 176.600 -0.049 0.000 1.027 73 K CA -0.549 55.683 56.287 -0.092 0.000 0.932 73 K CB 1.758 34.231 32.500 -0.045 0.000 1.032 73 K HN 0.300 nan 8.250 nan 0.000 0.466 74 V N 4.563 124.453 119.914 -0.039 0.000 2.409 74 V HA 0.327 4.445 4.120 -0.004 0.000 0.291 74 V C -0.597 175.505 176.094 0.013 0.000 1.020 74 V CA -0.831 61.441 62.300 -0.046 0.000 0.848 74 V CB 1.332 33.105 31.823 -0.083 0.000 0.990 74 V HN 0.713 nan 8.190 nan 0.000 0.430 75 M N 4.697 124.309 119.600 0.020 0.000 2.508 75 M HA 0.607 5.085 4.480 -0.004 0.000 0.327 75 M C -0.866 175.448 176.300 0.024 0.000 1.160 75 M CA -0.619 54.726 55.300 0.074 0.000 0.980 75 M CB 1.825 34.520 32.600 0.158 0.000 1.693 75 M HN 0.579 nan 8.290 nan 0.000 0.452 76 L N 1.422 122.650 121.223 0.009 0.000 2.275 76 L HA 0.603 4.941 4.340 -0.004 0.000 0.288 76 L C -0.403 176.468 176.870 0.001 0.000 1.046 76 L CA 0.300 55.096 54.840 -0.073 0.000 0.805 76 L CB 1.197 43.068 42.059 -0.313 0.000 1.193 76 L HN 0.693 nan 8.230 nan 0.000 0.426 77 S N 5.582 121.330 115.700 0.079 0.000 2.457 77 S HA 0.577 5.045 4.470 -0.004 0.000 0.289 77 S C -0.384 174.355 174.600 0.232 0.000 1.163 77 S CA -0.701 57.644 58.200 0.242 0.000 1.078 77 S CB 0.094 63.566 63.200 0.452 0.000 0.987 77 S HN 0.607 nan 8.310 nan 0.000 0.482 78 L N 5.253 126.514 121.223 0.063 0.000 2.312 78 L HA 0.643 4.981 4.340 -0.004 0.000 0.281 78 L C 1.295 178.038 176.870 -0.212 0.000 1.070 78 L CA 0.073 54.867 54.840 -0.077 0.000 0.805 78 L CB 0.652 42.508 42.059 -0.338 0.000 1.174 78 L HN 1.028 nan 8.230 nan 0.000 0.434 79 G N 2.047 110.579 108.800 -0.447 0.000 2.826 79 G HA2 0.244 4.202 3.960 -0.004 0.000 0.233 79 G HA3 0.244 4.202 3.960 -0.004 0.000 0.233 79 G C 0.113 174.295 174.900 -1.197 0.000 1.296 79 G CA -0.188 44.089 45.100 -1.372 0.000 1.001 79 G HN 1.552 nan 8.290 nan 0.000 0.576 80 G N -2.029 106.051 108.800 -1.200 0.000 2.592 80 G HA2 0.437 4.395 3.960 -0.004 0.000 0.684 80 G HA3 0.437 4.395 3.960 -0.004 0.000 0.684 80 G C 1.292 175.821 174.900 -0.618 0.000 1.291 80 G CA 0.868 45.092 45.100 -1.459 0.000 0.891 80 G HN 2.278 nan 8.290 nan 0.000 0.544 81 G N -0.873 107.647 108.800 -0.467 0.000 2.422 81 G HA2 0.271 4.229 3.960 -0.004 0.000 0.218 81 G HA3 0.271 4.229 3.960 -0.004 0.000 0.218 81 G C 0.850 175.771 174.900 0.036 0.000 1.140 81 G CA 1.280 46.271 45.100 -0.181 0.000 0.775 81 G HN 0.903 nan 8.290 nan 0.000 0.545 82 I N 0.281 120.848 120.570 -0.006 0.000 2.406 82 I HA 0.644 4.812 4.170 -0.004 0.000 0.290 82 I C 0.273 176.462 176.117 0.121 0.000 0.999 82 I CA -0.409 60.931 61.300 0.066 0.000 1.124 82 I CB 1.992 40.011 38.000 0.032 0.000 1.289 82 I HN 0.180 nan 8.210 nan 0.000 0.441 83 G N 2.817 111.698 108.800 0.135 0.000 2.358 83 G HA2 0.142 4.100 3.960 -0.004 0.000 0.303 83 G HA3 0.142 4.100 3.960 -0.004 0.000 0.303 83 G C -0.486 174.396 174.900 -0.030 0.000 1.537 83 G CA -0.375 44.805 45.100 0.132 0.000 0.928 83 G HN 0.585 nan 8.290 nan 0.000 0.656 84 S N -0.481 115.186 115.700 -0.054 0.000 2.526 84 S HA 0.441 4.909 4.470 -0.004 0.000 0.247 84 S C 0.390 174.856 174.600 -0.224 0.000 1.076 84 S CA -0.374 57.729 58.200 -0.161 0.000 1.105 84 S CB -0.844 62.299 63.200 -0.094 0.000 0.793 84 S HN 1.375 nan 8.310 nan 0.000 0.458 85 Y N -0.454 119.688 120.300 -0.263 0.000 2.336 85 Y HA 0.781 5.329 4.550 -0.003 0.000 0.331 85 Y C 0.413 176.126 175.900 -0.313 0.000 1.211 85 Y CA -0.568 57.154 58.100 -0.630 0.000 1.346 85 Y CB 0.458 38.256 38.460 -1.103 0.000 1.271 85 Y HN 0.177 nan 8.280 nan 0.000 0.538 86 T N 2.645 117.127 114.554 -0.121 0.000 2.686 86 T HA 0.518 4.865 4.350 -0.004 0.000 0.308 86 T C -2.146 172.630 174.700 0.126 0.000 1.667 86 T CA -0.932 61.256 62.100 0.147 0.000 0.987 86 T CB 0.691 69.582 68.868 0.040 0.000 1.652 86 T HN 0.772 nan 8.240 nan 0.000 0.496 87 L N 2.228 123.473 121.223 0.036 0.000 2.376 87 L HA 0.692 5.029 4.340 -0.004 0.000 0.275 87 L C 1.035 177.954 176.870 0.081 0.000 0.987 87 L CA -0.880 53.942 54.840 -0.031 0.000 0.828 87 L CB 1.821 43.713 42.059 -0.279 0.000 1.249 87 L HN 0.886 nan 8.230 nan 0.000 0.409 88 A N 2.105 124.943 122.820 0.031 0.000 2.132 88 A HA 0.287 4.605 4.320 -0.004 0.000 0.213 88 A C 0.739 178.295 177.584 -0.047 0.000 1.154 88 A CA 0.959 53.020 52.037 0.041 0.000 0.753 88 A CB 0.037 19.042 19.000 0.010 0.000 0.826 88 A HN 0.734 nan 8.150 nan 0.000 0.469 89 S N -3.010 112.468 115.700 -0.370 0.000 2.655 89 S HA 0.264 4.732 4.470 -0.004 0.000 0.266 89 S C 0.254 174.189 174.600 -1.109 0.000 1.149 89 S CA 0.125 57.832 58.200 -0.821 0.000 0.818 89 S CB 0.727 63.730 63.200 -0.329 0.000 1.130 89 S HN 0.166 nan 8.310 nan 0.000 0.476 90 Q N 0.034 119.262 119.800 -0.952 0.000 2.224 90 Q HA 0.001 4.338 4.340 -0.004 0.000 0.203 90 Q C 2.019 177.940 176.000 -0.131 0.000 0.970 90 Q CA 1.532 57.088 55.803 -0.412 0.000 0.865 90 Q CB -0.550 28.110 28.738 -0.130 0.000 0.922 90 Q HN 0.851 nan 8.270 nan 0.000 0.445 91 A N 0.777 123.500 122.820 -0.162 0.000 1.930 91 A HA -0.197 4.121 4.320 -0.004 0.000 0.217 91 A C 1.761 179.301 177.584 -0.073 0.000 1.175 91 A CA 1.654 53.635 52.037 -0.095 0.000 0.627 91 A CB -0.581 18.369 19.000 -0.085 0.000 0.815 91 A HN 0.468 nan 8.150 nan 0.000 0.443 92 D N 0.073 120.413 120.400 -0.101 0.000 2.117 92 D HA -0.065 4.573 4.640 -0.004 0.000 0.197 92 D C 2.123 178.436 176.300 0.021 0.000 0.987 92 D CA 1.490 55.466 54.000 -0.039 0.000 0.829 92 D CB -0.244 40.521 40.800 -0.059 0.000 0.961 92 D HN 0.330 nan 8.370 nan 0.000 0.460 93 A N 0.659 123.493 122.820 0.023 0.000 1.908 93 A HA -0.220 4.098 4.320 -0.004 0.000 0.218 93 A C 2.152 179.883 177.584 0.245 0.000 1.181 93 A CA 2.029 54.168 52.037 0.170 0.000 0.627 93 A CB -0.592 18.549 19.000 0.234 0.000 0.818 93 A HN 0.292 nan 8.150 nan 0.000 0.445 94 K N -0.165 120.282 120.400 0.078 0.000 2.057 94 K HA -0.142 4.176 4.320 -0.004 0.000 0.206 94 K C 1.788 178.367 176.600 -0.034 0.000 1.050 94 K CA 1.583 57.735 56.287 -0.225 0.000 0.935 94 K CB -0.342 31.848 32.500 -0.516 0.000 0.715 94 K HN 0.656 nan 8.250 nan 0.000 0.439 95 N N -0.040 118.668 118.700 0.013 0.000 2.120 95 N HA -0.158 4.580 4.740 -0.004 0.000 0.188 95 N C 1.754 177.353 175.510 0.150 0.000 1.024 95 N CA 1.276 54.367 53.050 0.070 0.000 0.852 95 N CB 0.028 38.547 38.487 0.054 0.000 1.003 95 N HN -0.032 nan 8.380 nan 0.000 0.424 96 V N 1.412 121.416 119.914 0.150 0.000 2.358 96 V HA -0.206 3.912 4.120 -0.004 0.000 0.246 96 V C 2.366 178.604 176.094 0.240 0.000 1.047 96 V CA 1.859 64.269 62.300 0.184 0.000 1.035 96 V CB -0.813 31.090 31.823 0.134 0.000 0.658 96 V HN 0.343 nan 8.190 nan 0.000 0.452 97 A N -0.033 122.930 122.820 0.239 0.000 1.902 97 A HA -0.249 4.069 4.320 -0.004 0.000 0.217 97 A C 1.978 179.754 177.584 0.320 0.000 1.181 97 A CA 2.052 54.270 52.037 0.302 0.000 0.623 97 A CB -0.606 18.619 19.000 0.375 0.000 0.818 97 A HN 0.541 nan 8.150 nan 0.000 0.443 98 D N -1.712 118.859 120.400 0.286 0.000 2.144 98 D HA -0.142 4.496 4.640 -0.004 0.000 0.200 98 D C 1.667 178.109 176.300 0.236 0.000 0.978 98 D CA 1.563 55.730 54.000 0.279 0.000 0.833 98 D CB -0.488 40.441 40.800 0.216 0.000 0.961 98 D HN 0.660 nan 8.370 nan 0.000 0.470 99 Y N 1.468 121.852 120.300 0.141 0.000 2.145 99 Y HA -0.147 4.401 4.550 -0.003 0.000 0.286 99 Y C 2.101 178.092 175.900 0.152 0.000 1.145 99 Y CA 1.315 59.488 58.100 0.122 0.000 1.148 99 Y CB -0.421 38.111 38.460 0.119 0.000 0.981 99 Y HN -0.105 nan 8.280 nan 0.000 0.507 100 L N -0.582 120.721 121.223 0.135 0.000 2.046 100 L HA -0.255 4.083 4.340 -0.004 0.000 0.208 100 L C 2.635 179.543 176.870 0.063 0.000 1.077 100 L CA 1.647 56.564 54.840 0.128 0.000 0.747 100 L CB -0.933 41.237 42.059 0.185 0.000 0.896 100 L HN 0.570 nan 8.230 nan 0.000 0.432 101 W N 1.577 122.766 121.300 -0.185 0.000 2.335 101 W HA -0.238 4.420 4.660 -0.003 0.000 0.311 101 W C 2.125 178.473 176.519 -0.285 0.000 1.213 101 W CA 1.648 58.770 57.345 -0.372 0.000 1.274 101 W CB -0.209 28.707 29.460 -0.906 0.000 1.148 101 W HN 0.260 nan 8.180 nan 0.000 0.498 102 N N 0.343 118.865 118.700 -0.297 0.000 2.331 102 N HA -0.135 4.603 4.740 -0.004 0.000 0.180 102 N C 1.201 176.445 175.510 -0.443 0.000 1.019 102 N CA 1.146 53.962 53.050 -0.390 0.000 0.881 102 N CB -0.624 37.762 38.487 -0.168 0.000 0.972 102 N HN 0.371 nan 8.380 nan 0.000 0.435 103 N N -0.742 117.644 118.700 -0.522 0.000 2.388 103 N HA 0.094 4.832 4.740 -0.004 0.000 0.176 103 N C 0.417 175.410 175.510 -0.863 0.000 1.062 103 N CA 0.480 53.091 53.050 -0.731 0.000 0.895 103 N CB 0.309 38.169 38.487 -1.044 0.000 1.018 103 N HN 0.173 nan 8.380 nan 0.000 0.456 104 F N -0.103 119.667 119.950 -0.299 0.000 2.834 104 F HA 0.356 4.881 4.527 -0.004 0.000 0.332 104 F C 1.120 176.798 175.800 -0.203 0.000 1.056 104 F CA -0.155 57.730 58.000 -0.192 0.000 1.178 104 F CB 0.503 39.434 39.000 -0.114 0.000 1.037 104 F HN -0.212 nan 8.300 nan 0.000 0.580 105 L N -1.315 119.814 121.223 -0.157 0.000 2.836 105 L HA 0.540 4.878 4.340 -0.004 0.000 0.216 105 L C 1.899 178.361 176.870 -0.681 0.000 1.861 105 L CA -0.157 54.511 54.840 -0.288 0.000 2.145 105 L CB -0.534 41.462 42.059 -0.106 0.000 2.671 105 L HN -0.097 nan 8.230 nan 0.000 0.594 106 G N -0.724 107.355 108.800 -1.202 0.000 2.956 106 G HA2 0.201 4.158 3.960 -0.004 0.000 0.207 106 G HA3 0.201 4.158 3.960 -0.004 0.000 0.207 106 G C 0.444 174.547 174.900 -1.328 0.000 1.162 106 G CA 0.432 44.844 45.100 -1.146 0.000 0.796 106 G HN 0.597 nan 8.290 nan 0.000 0.527 107 G N -0.326 107.389 108.800 -1.809 0.000 2.509 107 G HA2 0.525 4.482 3.960 -0.004 0.000 0.269 107 G HA3 0.525 4.482 3.960 -0.004 0.000 0.269 107 G C -0.444 174.153 174.900 -0.503 0.000 1.416 107 G CA -0.573 43.866 45.100 -1.102 0.000 1.052 107 G HN 0.078 nan 8.290 nan 0.000 0.542 108 K N -0.393 119.838 120.400 -0.280 0.000 2.378 108 K HA 0.646 4.964 4.320 -0.004 0.000 0.252 108 K C -1.014 175.492 176.600 -0.157 0.000 0.931 108 K CA -0.518 55.657 56.287 -0.187 0.000 0.794 108 K CB 1.736 34.177 32.500 -0.098 0.000 1.181 108 K HN 0.556 nan 8.250 nan 0.000 0.425 109 S N -0.040 115.562 115.700 -0.163 0.000 2.537 109 S HA 0.223 4.691 4.470 -0.004 0.000 0.271 109 S C 0.605 175.137 174.600 -0.114 0.000 1.148 109 S CA -0.268 57.850 58.200 -0.136 0.000 0.868 109 S CB 1.159 64.244 63.200 -0.192 0.000 1.115 109 S HN 0.543 nan 8.310 nan 0.000 0.461 110 S N 1.694 117.348 115.700 -0.076 0.000 2.496 110 S HA 0.087 4.555 4.470 -0.004 0.000 0.224 110 S C 0.728 175.289 174.600 -0.065 0.000 0.996 110 S CA 0.674 58.838 58.200 -0.060 0.000 0.927 110 S CB -0.396 62.784 63.200 -0.034 0.000 0.774 110 S HN 1.251 nan 8.310 nan 0.000 0.524 111 S N 0.934 116.588 115.700 -0.077 0.000 2.272 111 S HA 0.454 4.922 4.470 -0.004 0.000 0.207 111 S C -0.353 174.166 174.600 -0.135 0.000 1.336 111 S CA -0.902 57.254 58.200 -0.073 0.000 1.259 111 S CB 0.027 63.212 63.200 -0.025 0.000 1.130 111 S HN 0.288 nan 8.310 nan 0.000 0.444 112 R N 1.918 122.301 120.500 -0.195 0.000 2.421 112 R HA 0.176 4.514 4.340 -0.004 0.000 0.305 112 R C -1.792 174.352 176.300 -0.261 0.000 1.039 112 R CA -1.390 54.515 56.100 -0.326 0.000 1.003 112 R CB 0.055 30.170 30.300 -0.309 0.000 0.959 112 R HN 0.249 nan 8.270 nan 0.000 0.427 113 P HA -0.143 nan 4.420 nan 0.000 0.217 113 P C 0.530 177.811 177.300 -0.031 0.000 1.150 113 P CA 1.294 64.332 63.100 -0.103 0.000 0.832 113 P CB 0.272 31.985 31.700 0.021 0.000 0.787 114 L N -2.686 118.498 121.223 -0.064 0.000 2.667 114 L HA 0.382 4.719 4.340 -0.004 0.000 0.232 114 L C 1.110 177.963 176.870 -0.029 0.000 1.138 114 L CA -0.064 54.794 54.840 0.030 0.000 0.921 114 L CB -0.580 41.563 42.059 0.142 0.000 1.180 114 L HN 0.104 nan 8.230 nan 0.000 0.487 115 G N 0.380 109.128 108.800 -0.087 0.000 2.582 115 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.222 115 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.222 115 G C -0.278 174.556 174.900 -0.109 0.000 1.311 115 G CA -0.229 44.822 45.100 -0.082 0.000 0.915 115 G HN 0.088 nan 8.290 nan 0.000 0.528 116 D N 0.893 121.239 120.400 -0.090 0.000 2.347 116 D HA 0.369 5.007 4.640 -0.004 0.000 0.215 116 D C 1.758 178.001 176.300 -0.095 0.000 0.976 116 D CA 1.199 55.139 54.000 -0.101 0.000 0.884 116 D CB -0.173 40.578 40.800 -0.081 0.000 0.915 116 D HN 0.925 nan 8.370 nan 0.000 0.526 117 A N 0.401 123.176 122.820 -0.074 0.000 2.466 117 A HA 0.267 4.584 4.320 -0.004 0.000 0.238 117 A C 0.209 177.753 177.584 -0.066 0.000 1.074 117 A CA -0.142 51.858 52.037 -0.061 0.000 0.774 117 A CB 0.652 19.624 19.000 -0.047 0.000 1.015 117 A HN -0.016 nan 8.150 nan 0.000 0.498 118 V N 3.500 123.380 119.914 -0.056 0.000 2.347 118 V HA 0.235 4.353 4.120 -0.004 0.000 0.280 118 V C -0.069 176.023 176.094 -0.003 0.000 1.021 118 V CA -0.420 61.846 62.300 -0.058 0.000 0.847 118 V CB 0.771 32.547 31.823 -0.079 0.000 0.990 118 V HN 0.728 nan 8.190 nan 0.000 0.444 119 L N 3.840 125.082 121.223 0.033 0.000 2.464 119 L HA 0.241 4.579 4.340 -0.004 0.000 0.264 119 L C 1.560 178.486 176.870 0.093 0.000 1.199 119 L CA 0.625 55.503 54.840 0.064 0.000 0.818 119 L CB 0.282 42.400 42.059 0.098 0.000 1.102 119 L HN 0.585 nan 8.230 nan 0.000 0.473 120 D N 0.497 120.958 120.400 0.102 0.000 2.234 120 D HA 0.097 4.735 4.640 -0.004 0.000 0.205 120 D C 0.699 177.174 176.300 0.291 0.000 0.962 120 D CA 1.168 55.273 54.000 0.174 0.000 0.855 120 D CB 0.641 41.487 40.800 0.077 0.000 0.951 120 D HN 0.670 nan 8.370 nan 0.000 0.500 121 G N -0.330 108.611 108.800 0.235 0.000 2.490 121 G HA2 0.424 4.382 3.960 -0.004 0.000 0.308 121 G HA3 0.424 4.382 3.960 -0.004 0.000 0.308 121 G C -1.853 173.174 174.900 0.212 0.000 1.286 121 G CA -0.587 44.679 45.100 0.277 0.000 0.825 121 G HN -0.067 nan 8.290 nan 0.000 0.479 122 I N 1.124 121.844 120.570 0.250 0.000 2.498 122 I HA 0.405 4.572 4.170 -0.004 0.000 0.290 122 I C -1.309 175.037 176.117 0.382 0.000 1.032 122 I CA -0.644 60.794 61.300 0.230 0.000 1.073 122 I CB 1.535 39.665 38.000 0.217 0.000 1.251 122 I HN 0.622 nan 8.210 nan 0.000 0.426 123 D N 5.070 125.674 120.400 0.339 0.000 2.168 123 D HA 0.492 5.130 4.640 -0.004 0.000 0.246 123 D C -1.314 175.277 176.300 0.485 0.000 1.050 123 D CA -0.107 54.187 54.000 0.491 0.000 0.857 123 D CB 1.019 42.093 40.800 0.457 0.000 1.169 123 D HN 0.084 nan 8.370 nan 0.000 0.453 124 F N 2.366 122.463 119.950 0.246 0.000 2.361 124 F HA 0.241 4.766 4.527 -0.004 0.000 0.364 124 F C 0.239 176.054 175.800 0.026 0.000 1.120 124 F CA -0.960 57.103 58.000 0.105 0.000 1.102 124 F CB 1.348 40.413 39.000 0.109 0.000 1.183 124 F HN 0.273 nan 8.300 nan 0.000 0.476 125 D N 4.208 124.648 120.400 0.067 0.000 2.683 125 D HA 0.226 4.864 4.640 -0.004 0.000 0.309 125 D C -0.723 175.370 176.300 -0.344 0.000 1.238 125 D CA -0.200 53.765 54.000 -0.058 0.000 0.936 125 D CB 0.013 40.852 40.800 0.066 0.000 1.001 125 D HN 0.066 nan 8.370 nan 0.000 0.505 126 I N 2.294 122.642 120.570 -0.370 0.000 2.322 126 I HA 0.175 4.342 4.170 -0.004 0.000 0.292 126 I C 1.116 176.925 176.117 -0.514 0.000 1.060 126 I CA 0.100 61.072 61.300 -0.548 0.000 1.309 126 I CB 0.841 38.330 38.000 -0.851 0.000 1.415 126 I HN 0.315 nan 8.210 nan 0.000 0.492 127 E N 5.780 125.624 120.200 -0.593 0.000 2.511 127 E HA 0.132 4.480 4.350 -0.004 0.000 0.209 127 E C -0.016 176.096 176.600 -0.812 0.000 0.986 127 E CA 0.084 56.117 56.400 -0.612 0.000 0.974 127 E CB 0.702 30.160 29.700 -0.404 0.000 1.030 127 E HN 0.758 nan 8.360 nan 0.000 0.490 128 H N -2.380 116.169 119.070 -0.868 0.000 2.887 128 H HA 0.507 5.060 4.556 -0.004 0.000 0.290 128 H C 0.389 175.406 175.328 -0.520 0.000 1.429 128 H CA -0.619 54.974 56.048 -0.758 0.000 1.137 128 H CB 0.792 30.329 29.762 -0.375 0.000 1.824 128 H HN 0.055 nan 8.280 nan 0.000 0.520 129 G N 0.642 109.493 108.800 0.086 0.000 2.578 129 G HA2 -0.222 3.736 3.960 -0.004 0.000 0.232 129 G HA3 -0.222 3.736 3.960 -0.004 0.000 0.232 129 G C -0.203 174.913 174.900 0.361 0.000 1.176 129 G CA 0.221 45.406 45.100 0.143 0.000 0.968 129 G HN 1.244 nan 8.290 nan 0.000 0.583 130 S N 0.260 116.208 115.700 0.413 0.000 2.565 130 S HA 0.534 5.002 4.470 -0.004 0.000 0.274 130 S C 1.572 176.575 174.600 0.672 0.000 1.309 130 S CA 1.157 59.604 58.200 0.411 0.000 1.043 130 S CB 1.240 64.597 63.200 0.262 0.000 0.939 130 S HN 2.023 nan 8.310 nan 0.000 0.504 131 T N 2.885 117.642 114.554 0.338 0.000 3.086 131 T HA 0.334 4.682 4.350 -0.004 0.000 0.250 131 T C 0.500 175.303 174.700 0.172 0.000 1.074 131 T CA -0.166 62.084 62.100 0.249 0.000 0.988 131 T CB -0.427 68.359 68.868 -0.137 0.000 0.988 131 T HN 0.497 nan 8.240 nan 0.000 0.530 132 L N 0.598 121.776 121.223 -0.074 0.000 2.352 132 L HA 0.427 4.765 4.340 -0.004 0.000 0.269 132 L C 0.270 176.749 176.870 -0.650 0.000 1.034 132 L CA -1.286 53.242 54.840 -0.519 0.000 0.806 132 L CB 0.760 42.166 42.059 -1.088 0.000 1.244 132 L HN 0.170 nan 8.230 nan 0.000 0.447 133 Y N -1.739 118.466 120.300 -0.159 0.000 4.894 133 Y HA -0.278 4.269 4.550 -0.004 0.000 0.270 133 Y C 1.170 176.948 175.900 -0.204 0.000 0.930 133 Y CA 0.772 58.743 58.100 -0.215 0.000 1.814 133 Y CB -2.510 35.803 38.460 -0.245 0.000 1.235 133 Y HN 0.575 nan 8.280 nan 0.000 0.480 134 W N 2.092 123.570 121.300 0.297 0.000 2.374 134 W HA -0.151 4.507 4.660 -0.004 0.000 0.288 134 W C 2.313 179.024 176.519 0.320 0.000 1.218 134 W CA 1.334 58.915 57.345 0.394 0.000 1.245 134 W CB -0.339 29.361 29.460 0.400 0.000 1.126 134 W HN 0.390 nan 8.180 nan 0.000 0.545 135 D N -0.029 120.572 120.400 0.336 0.000 2.144 135 D HA -0.203 4.435 4.640 -0.004 0.000 0.199 135 D C 1.279 177.622 176.300 0.071 0.000 0.984 135 D CA 1.652 55.763 54.000 0.185 0.000 0.834 135 D CB -0.995 39.868 40.800 0.104 0.000 0.955 135 D HN 0.153 nan 8.370 nan 0.000 0.465 136 D N 0.415 120.832 120.400 0.028 0.000 2.097 136 D HA -0.109 4.529 4.640 -0.004 0.000 0.197 136 D C 2.296 178.469 176.300 -0.211 0.000 0.984 136 D CA 0.468 54.329 54.000 -0.230 0.000 0.826 136 D CB -0.229 40.495 40.800 -0.127 0.000 0.973 136 D HN 0.161 nan 8.370 nan 0.000 0.460 137 L N 1.379 122.699 121.223 0.161 0.000 2.042 137 L HA -0.156 4.181 4.340 -0.004 0.000 0.210 137 L C 2.224 179.319 176.870 0.375 0.000 1.076 137 L CA 1.882 56.935 54.840 0.355 0.000 0.749 137 L CB -0.783 41.557 42.059 0.469 0.000 0.893 137 L HN -0.049 nan 8.230 nan 0.000 0.432 138 A N -0.615 122.418 122.820 0.355 0.000 1.902 138 A HA -0.237 4.080 4.320 -0.004 0.000 0.217 138 A C 2.460 180.041 177.584 -0.005 0.000 1.181 138 A CA 1.870 53.986 52.037 0.131 0.000 0.623 138 A CB -0.566 18.396 19.000 -0.064 0.000 0.818 138 A HN 0.494 nan 8.150 nan 0.000 0.443 139 R N -1.810 118.642 120.500 -0.080 0.000 2.073 139 R HA -0.159 4.179 4.340 -0.004 0.000 0.234 139 R C 2.044 178.303 176.300 -0.067 0.000 1.134 139 R CA 1.905 57.915 56.100 -0.150 0.000 0.952 139 R CB -0.480 29.645 30.300 -0.292 0.000 0.850 139 R HN 0.649 nan 8.270 nan 0.000 0.433 140 Y N 0.578 120.898 120.300 0.033 0.000 2.224 140 Y HA -0.143 4.405 4.550 -0.004 0.000 0.289 140 Y C 2.113 178.038 175.900 0.042 0.000 1.146 140 Y CA 0.791 58.889 58.100 -0.003 0.000 1.182 140 Y CB -0.531 37.957 38.460 0.047 0.000 0.983 140 Y HN 0.029 nan 8.280 nan 0.000 0.524 141 L N -1.438 119.963 121.223 0.296 0.000 2.056 141 L HA -0.195 4.143 4.340 -0.004 0.000 0.207 141 L C 2.658 179.640 176.870 0.187 0.000 1.078 141 L CA 1.538 56.569 54.840 0.318 0.000 0.749 141 L CB -0.627 41.609 42.059 0.294 0.000 0.901 141 L HN 0.139 nan 8.230 nan 0.000 0.433 142 S N -0.287 115.449 115.700 0.060 0.000 2.399 142 S HA -0.163 4.304 4.470 -0.004 0.000 0.231 142 S C 2.068 176.643 174.600 -0.043 0.000 1.022 142 S CA 1.151 59.336 58.200 -0.025 0.000 0.983 142 S CB -0.068 63.073 63.200 -0.098 0.000 0.803 142 S HN 0.442 nan 8.310 nan 0.000 0.480 143 A N -0.375 122.400 122.820 -0.075 0.000 2.067 143 A HA 0.017 4.334 4.320 -0.004 0.000 0.219 143 A C 1.747 179.182 177.584 -0.249 0.000 1.158 143 A CA 1.113 53.050 52.037 -0.168 0.000 0.661 143 A CB -0.835 18.040 19.000 -0.209 0.000 0.801 143 A HN 0.665 nan 8.150 nan 0.000 0.452 144 Y N 0.499 120.667 120.300 -0.220 0.000 2.439 144 Y HA -0.087 4.460 4.550 -0.004 0.000 0.292 144 Y C 2.759 178.500 175.900 -0.265 0.000 1.130 144 Y CA 1.012 58.838 58.100 -0.456 0.000 1.254 144 Y CB -0.294 37.748 38.460 -0.697 0.000 1.000 144 Y HN 0.291 nan 8.280 nan 0.000 0.554 145 S N -0.272 115.445 115.700 0.028 0.000 2.419 145 S HA -0.197 4.271 4.470 -0.004 0.000 0.235 145 S C 1.879 176.486 174.600 0.012 0.000 1.019 145 S CA 1.100 59.324 58.200 0.040 0.000 0.982 145 S CB -0.197 62.996 63.200 -0.011 0.000 0.789 145 S HN 0.434 nan 8.310 nan 0.000 0.490 146 K N 1.026 121.403 120.400 -0.038 0.000 2.360 146 K HA -0.052 4.266 4.320 -0.004 0.000 0.201 146 K C 1.986 178.578 176.600 -0.013 0.000 1.046 146 K CA 0.768 57.032 56.287 -0.039 0.000 0.945 146 K CB -0.074 32.382 32.500 -0.074 0.000 0.750 146 K HN 0.478 nan 8.250 nan 0.000 0.464 147 Q N -1.084 118.718 119.800 0.004 0.000 2.436 147 Q HA -0.027 4.310 4.340 -0.004 0.000 0.209 147 Q C 1.213 177.274 176.000 0.102 0.000 0.965 147 Q CA 1.001 56.842 55.803 0.062 0.000 0.910 147 Q CB 0.567 29.368 28.738 0.106 0.000 0.980 147 Q HN 0.557 nan 8.270 nan 0.000 0.491 148 G N 0.922 109.778 108.800 0.093 0.000 3.006 148 G HA2 -0.168 3.790 3.960 -0.004 0.000 0.195 148 G HA3 -0.168 3.790 3.960 -0.004 0.000 0.195 148 G C -0.007 174.951 174.900 0.097 0.000 1.034 148 G CA -0.482 44.669 45.100 0.086 0.000 0.807 148 G HN 0.110 nan 8.290 nan 0.000 0.469 149 K N 1.416 121.902 120.400 0.143 0.000 2.323 149 K HA 0.511 4.828 4.320 -0.004 0.000 0.259 149 K C -0.144 176.544 176.600 0.146 0.000 0.947 149 K CA -0.727 55.645 56.287 0.141 0.000 0.819 149 K CB 1.330 33.924 32.500 0.156 0.000 1.109 149 K HN 0.133 nan 8.250 nan 0.000 0.429 150 K N 3.062 123.518 120.400 0.093 0.000 2.451 150 K HA 0.042 4.360 4.320 -0.004 0.000 0.280 150 K C -0.809 175.841 176.600 0.084 0.000 1.020 150 K CA -0.174 56.119 56.287 0.011 0.000 1.008 150 K CB 0.625 33.036 32.500 -0.148 0.000 0.917 150 K HN 0.282 nan 8.250 nan 0.000 0.478 151 V N 6.642 126.592 119.914 0.060 0.000 2.334 151 V HA 0.109 4.227 4.120 -0.004 0.000 0.267 151 V C -0.575 175.529 176.094 0.018 0.000 1.040 151 V CA -0.640 61.745 62.300 0.142 0.000 0.866 151 V CB -0.190 31.752 31.823 0.198 0.000 1.019 151 V HN 0.615 nan 8.190 nan 0.000 0.468 152 Y N 4.970 125.322 120.300 0.086 0.000 2.497 152 Y HA 0.337 4.885 4.550 -0.004 0.000 0.334 152 Y C 0.389 176.306 175.900 0.028 0.000 1.199 152 Y CA 0.154 58.282 58.100 0.048 0.000 1.425 152 Y CB 0.579 39.123 38.460 0.139 0.000 1.291 152 Y HN 0.412 nan 8.280 nan 0.000 0.562 153 L N 3.617 124.849 121.223 0.015 0.000 2.349 153 L HA 0.528 4.866 4.340 -0.004 0.000 0.278 153 L C -0.291 176.603 176.870 0.041 0.000 0.996 153 L CA -0.648 54.129 54.840 -0.104 0.000 0.825 153 L CB 1.834 43.470 42.059 -0.705 0.000 1.243 153 L HN 0.716 nan 8.230 nan 0.000 0.412 154 T N 0.165 114.894 114.554 0.291 0.000 2.916 154 T HA 0.927 5.275 4.350 -0.004 0.000 0.292 154 T C -0.692 174.205 174.700 0.329 0.000 1.055 154 T CA -0.771 61.450 62.100 0.203 0.000 1.009 154 T CB 2.555 71.472 68.868 0.081 0.000 1.118 154 T HN 0.682 nan 8.240 nan 0.000 0.497 155 A N 0.364 123.149 122.820 -0.059 0.000 2.549 155 A HA 0.874 5.192 4.320 -0.004 0.000 0.297 155 A C -0.347 177.200 177.584 -0.062 0.000 1.061 155 A CA -0.700 51.303 52.037 -0.058 0.000 0.690 155 A CB 1.368 20.062 19.000 -0.509 0.000 1.287 155 A HN 1.723 nan 8.150 nan 0.000 0.402 156 A N 3.079 125.983 122.820 0.139 0.000 3.218 156 A HA 0.670 4.987 4.320 -0.004 0.000 0.321 156 A C -2.485 175.071 177.584 -0.047 0.000 1.012 156 A CA -1.362 50.789 52.037 0.190 0.000 0.948 156 A CB -0.289 18.934 19.000 0.372 0.000 1.050 156 A HN 0.541 nan 8.150 nan 0.000 0.492 157 P HA 0.135 nan 4.420 nan 0.000 0.273 157 P C -0.262 176.898 177.300 -0.233 0.000 1.250 157 P CA -0.020 62.980 63.100 -0.167 0.000 0.793 157 P CB 0.766 32.384 31.700 -0.136 0.000 1.011 158 Q N -0.529 119.190 119.800 -0.135 0.000 2.312 158 Q HA 0.129 4.467 4.340 -0.004 0.000 0.236 158 Q C 1.473 177.411 176.000 -0.103 0.000 0.965 158 Q CA -0.375 55.322 55.803 -0.178 0.000 0.894 158 Q CB 0.585 29.255 28.738 -0.114 0.000 1.225 158 Q HN 0.573 nan 8.270 nan 0.000 0.478 159 c N -0.889 117.600 118.600 -0.185 0.000 2.419 159 c HA 0.099 4.667 4.570 -0.004 0.000 0.281 159 c C -1.426 172.932 174.090 0.447 0.000 1.336 159 c CA -0.455 55.867 56.329 -0.012 0.000 1.770 159 c CB -1.780 40.590 42.510 -0.233 0.000 1.929 159 c HN 0.505 nan 8.230 nan 0.000 0.509 160 P HA 0.201 nan 4.420 nan 0.000 0.271 160 P C -0.600 176.818 177.300 0.196 0.000 1.233 160 P CA 0.527 63.759 63.100 0.219 0.000 0.764 160 P CB -0.004 31.760 31.700 0.107 0.000 0.825 161 F N 6.532 126.448 119.950 -0.057 0.000 2.420 161 F HA 0.541 5.065 4.527 -0.004 0.000 0.342 161 F C -1.918 173.727 175.800 -0.258 0.000 1.113 161 F CA -2.452 55.317 58.000 -0.384 0.000 1.059 161 F CB 0.682 39.204 39.000 -0.797 0.000 1.128 161 F HN 0.261 nan 8.300 nan 0.000 0.475 162 P HA 0.184 nan 4.420 nan 0.000 0.282 162 P C -1.274 175.700 177.300 -0.544 0.000 1.259 162 P CA -0.516 61.757 63.100 -1.379 0.000 0.826 162 P CB 0.931 31.938 31.700 -1.156 0.000 1.064 163 D N 1.153 121.343 120.400 -0.350 0.000 2.383 163 D HA -0.020 4.618 4.640 -0.004 0.000 0.252 163 D C 1.173 177.387 176.300 -0.142 0.000 1.166 163 D CA -0.064 53.887 54.000 -0.082 0.000 0.879 163 D CB 0.907 41.760 40.800 0.089 0.000 1.164 163 D HN 0.350 nan 8.370 nan 0.000 0.462 164 R N 3.238 123.650 120.500 -0.146 0.000 2.127 164 R HA -0.204 4.134 4.340 -0.004 0.000 0.238 164 R C 0.960 177.006 176.300 -0.424 0.000 1.134 164 R CA 1.513 57.428 56.100 -0.309 0.000 0.975 164 R CB 0.026 30.088 30.300 -0.396 0.000 0.865 164 R HN 0.585 nan 8.270 nan 0.000 0.447 165 Y N -0.763 119.510 120.300 -0.046 0.000 2.389 165 Y HA 0.095 4.643 4.550 -0.004 0.000 0.292 165 Y C 1.690 177.569 175.900 -0.034 0.000 1.117 165 Y CA 0.554 58.635 58.100 -0.030 0.000 1.195 165 Y CB 0.374 38.757 38.460 -0.129 0.000 1.076 165 Y HN -0.035 nan 8.280 nan 0.000 0.548 166 L N -1.301 119.944 121.223 0.037 0.000 2.766 166 L HA 0.289 4.627 4.340 -0.004 0.000 0.242 166 L C 2.273 179.094 176.870 -0.081 0.000 1.136 166 L CA 0.295 55.114 54.840 -0.035 0.000 0.933 166 L CB -0.118 41.868 42.059 -0.122 0.000 1.241 166 L HN 0.210 nan 8.230 nan 0.000 0.522 167 G N 0.552 109.296 108.800 -0.094 0.000 2.491 167 G HA2 -0.276 3.682 3.960 -0.004 0.000 0.218 167 G HA3 -0.276 3.682 3.960 -0.004 0.000 0.218 167 G C 1.491 176.329 174.900 -0.104 0.000 1.180 167 G CA 1.722 46.725 45.100 -0.162 0.000 0.774 167 G HN 0.266 nan 8.290 nan 0.000 0.562 168 T N 1.617 116.140 114.554 -0.052 0.000 2.777 168 T HA 0.085 4.433 4.350 -0.004 0.000 0.266 168 T C 2.818 177.533 174.700 0.025 0.000 1.040 168 T CA 1.471 63.563 62.100 -0.014 0.000 1.141 168 T CB -0.407 68.464 68.868 0.004 0.000 0.868 168 T HN 0.390 nan 8.240 nan 0.000 0.444 169 A N 1.347 124.203 122.820 0.060 0.000 1.908 169 A HA 0.006 4.324 4.320 -0.004 0.000 0.218 169 A C 2.289 179.912 177.584 0.066 0.000 1.181 169 A CA 1.215 53.321 52.037 0.115 0.000 0.627 169 A CB -0.867 18.217 19.000 0.140 0.000 0.818 169 A HN 0.480 nan 8.150 nan 0.000 0.445 170 L N -0.666 120.469 121.223 -0.147 0.000 2.141 170 L HA -0.155 4.183 4.340 -0.004 0.000 0.209 170 L C 2.088 178.970 176.870 0.021 0.000 1.094 170 L CA 1.226 55.969 54.840 -0.161 0.000 0.763 170 L CB -0.579 41.379 42.059 -0.169 0.000 0.908 170 L HN 0.491 nan 8.230 nan 0.000 0.437 171 N N -0.678 118.027 118.700 0.010 0.000 2.453 171 N HA -0.153 4.584 4.740 -0.004 0.000 0.183 171 N C 1.664 177.196 175.510 0.037 0.000 1.041 171 N CA 1.322 54.385 53.050 0.020 0.000 0.900 171 N CB 0.055 38.539 38.487 -0.005 0.000 0.961 171 N HN 0.442 nan 8.380 nan 0.000 0.443 172 T N -2.656 111.937 114.554 0.064 0.000 3.007 172 T HA 0.049 4.397 4.350 -0.004 0.000 0.270 172 T C 1.654 176.376 174.700 0.037 0.000 1.107 172 T CA 0.870 62.997 62.100 0.046 0.000 1.118 172 T CB -0.165 68.732 68.868 0.049 0.000 0.889 172 T HN 0.277 nan 8.240 nan 0.000 0.506 173 G N 1.102 109.944 108.800 0.070 0.000 2.168 173 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.263 173 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.263 173 G C 0.660 175.570 174.900 0.017 0.000 0.977 173 G CA 0.468 45.596 45.100 0.046 0.000 0.659 173 G HN 0.581 nan 8.290 nan 0.000 0.533 174 L N -1.055 120.171 121.223 0.005 0.000 2.418 174 L HA 0.346 4.684 4.340 -0.004 0.000 0.218 174 L C 1.087 177.771 176.870 -0.311 0.000 1.125 174 L CA -0.073 54.665 54.840 -0.170 0.000 0.835 174 L CB -0.065 41.829 42.059 -0.274 0.000 0.953 174 L HN 0.179 nan 8.230 nan 0.000 0.454 175 F N 0.669 120.529 119.950 -0.151 0.000 2.456 175 F HA 0.032 4.557 4.527 -0.004 0.000 0.358 175 F C 1.506 177.178 175.800 -0.213 0.000 1.095 175 F CA -0.080 57.809 58.000 -0.186 0.000 1.216 175 F CB 0.519 39.401 39.000 -0.198 0.000 1.125 175 F HN -0.052 nan 8.300 nan 0.000 0.549 176 D N 1.809 122.090 120.400 -0.198 0.000 2.144 176 D HA -0.110 4.528 4.640 -0.004 0.000 0.207 176 D C -0.367 175.616 176.300 -0.528 0.000 0.970 176 D CA 1.634 55.376 54.000 -0.432 0.000 0.853 176 D CB 0.110 40.562 40.800 -0.579 0.000 1.007 176 D HN 0.291 nan 8.370 nan 0.000 0.469 177 Y N -0.232 119.985 120.300 -0.138 0.000 2.442 177 Y HA 0.439 4.986 4.550 -0.004 0.000 0.344 177 Y C -0.337 175.157 175.900 -0.678 0.000 0.976 177 Y CA -0.993 56.864 58.100 -0.405 0.000 1.040 177 Y CB 2.279 40.212 38.460 -0.880 0.000 1.228 177 Y HN -0.389 nan 8.280 nan 0.000 0.451 178 V N 2.609 122.329 119.914 -0.325 0.000 2.409 178 V HA 0.282 4.400 4.120 -0.004 0.000 0.290 178 V C -1.554 174.409 176.094 -0.219 0.000 1.017 178 V CA -1.143 60.909 62.300 -0.412 0.000 0.841 178 V CB 0.646 32.351 31.823 -0.196 0.000 1.003 178 V HN 0.736 nan 8.190 nan 0.000 0.426 179 W N 4.813 126.139 121.300 0.044 0.000 2.298 179 W HA 0.711 5.369 4.660 -0.004 0.000 0.327 179 W C -0.475 176.029 176.519 -0.025 0.000 0.988 179 W CA -1.276 56.131 57.345 0.103 0.000 1.448 179 W CB 0.088 29.578 29.460 0.050 0.000 1.243 179 W HN 0.256 nan 8.180 nan 0.000 0.388 180 V N 3.891 123.810 119.914 0.008 0.000 2.637 180 V HA 0.009 4.127 4.120 -0.004 0.000 0.296 180 V C 0.663 176.553 176.094 -0.339 0.000 1.046 180 V CA -0.406 61.601 62.300 -0.488 0.000 1.066 180 V CB 0.709 31.839 31.823 -1.155 0.000 0.968 180 V HN 0.493 nan 8.190 nan 0.000 0.483 181 Q N 3.978 123.527 119.800 -0.418 0.000 2.423 181 Q HA 0.286 4.623 4.340 -0.004 0.000 0.235 181 Q C -0.782 174.976 176.000 -0.404 0.000 1.100 181 Q CA -0.031 55.572 55.803 -0.332 0.000 0.908 181 Q CB 0.280 28.697 28.738 -0.535 0.000 1.312 181 Q HN 0.685 nan 8.270 nan 0.000 0.497 182 F N 3.728 123.762 119.950 0.140 0.000 2.833 182 F HA 0.151 4.676 4.527 -0.004 0.000 0.327 182 F C -0.303 175.678 175.800 0.302 0.000 1.184 182 F CA -0.493 57.627 58.000 0.200 0.000 1.328 182 F CB -0.395 38.754 39.000 0.248 0.000 1.440 182 F HN 0.417 nan 8.300 nan 0.000 0.569 183 Y N -3.502 116.890 120.300 0.153 0.000 2.750 183 Y HA 0.380 4.928 4.550 -0.004 0.000 0.335 183 Y C 0.229 176.165 175.900 0.060 0.000 1.252 183 Y CA -2.417 55.759 58.100 0.127 0.000 1.064 183 Y CB 0.320 38.853 38.460 0.122 0.000 1.321 183 Y HN -0.088 nan 8.280 nan 0.000 0.451 184 N N 0.546 119.373 118.700 0.212 0.000 2.708 184 N HA -0.222 4.515 4.740 -0.004 0.000 0.251 184 N C -1.421 174.096 175.510 0.011 0.000 1.123 184 N CA 1.254 54.346 53.050 0.069 0.000 0.739 184 N CB -1.165 37.298 38.487 -0.041 0.000 1.113 184 N HN 0.764 nan 8.380 nan 0.000 0.561 185 N N -1.016 117.717 118.700 0.054 0.000 2.664 185 N HA 0.141 4.879 4.740 -0.004 0.000 0.268 185 N C -2.171 173.397 175.510 0.096 0.000 1.222 185 N CA -0.781 52.300 53.050 0.052 0.000 0.805 185 N CB 2.129 40.635 38.487 0.031 0.000 1.399 185 N HN -0.160 nan 8.380 nan 0.000 0.547 186 P HA -0.123 nan 4.420 nan 0.000 0.216 186 P C -1.280 176.077 177.300 0.095 0.000 1.157 186 P CA 1.548 64.697 63.100 0.082 0.000 0.880 186 P CB -0.483 31.251 31.700 0.057 0.000 0.791 187 P HA -0.046 nan 4.420 nan 0.000 0.226 187 P C 0.470 177.861 177.300 0.152 0.000 1.153 187 P CA 1.180 64.344 63.100 0.106 0.000 0.777 187 P CB -0.609 31.147 31.700 0.093 0.000 0.794 188 c N -2.798 115.919 118.600 0.195 0.000 3.365 188 c HA 0.433 5.000 4.570 -0.004 0.000 0.266 188 c C 0.695 175.007 174.090 0.369 0.000 1.631 188 c CA -0.698 55.810 56.329 0.298 0.000 1.789 188 c CB -1.443 41.284 42.510 0.362 0.000 3.088 188 c HN 0.231 nan 8.230 nan 0.000 0.547 189 Q N -0.002 119.965 119.800 0.279 0.000 2.418 189 Q HA 0.541 4.879 4.340 -0.004 0.000 0.276 189 Q C -1.133 175.024 176.000 0.262 0.000 1.081 189 Q CA -0.709 55.282 55.803 0.314 0.000 0.864 189 Q CB 1.204 30.114 28.738 0.287 0.000 1.384 189 Q HN 0.414 nan 8.270 nan 0.000 0.467 190 Y N 1.362 121.747 120.300 0.141 0.000 2.346 190 Y HA 0.343 4.891 4.550 -0.003 0.000 0.330 190 Y C -0.788 175.161 175.900 0.082 0.000 1.178 190 Y CA 0.328 58.478 58.100 0.084 0.000 1.331 190 Y CB 1.061 39.550 38.460 0.048 0.000 1.253 190 Y HN 0.732 nan 8.280 nan 0.000 0.529 191 S N 3.452 118.756 115.700 -0.660 0.000 2.549 191 S HA 0.369 4.836 4.470 -0.004 0.000 0.280 191 S C -0.599 173.447 174.600 -0.922 0.000 1.109 191 S CA -0.903 56.946 58.200 -0.585 0.000 0.905 191 S CB 1.301 64.374 63.200 -0.213 0.000 1.081 191 S HN 0.875 nan 8.310 nan 0.000 0.477 192 S N 1.563 116.918 115.700 -0.575 0.000 3.074 192 S HA 0.334 4.802 4.470 -0.004 0.000 0.359 192 S C 1.671 176.152 174.600 -0.198 0.000 1.207 192 S CA 1.405 59.415 58.200 -0.316 0.000 1.061 192 S CB -1.264 61.893 63.200 -0.072 0.000 0.769 192 S HN 2.453 nan 8.310 nan 0.000 0.512 193 G N 3.860 112.618 108.800 -0.071 0.000 2.234 193 G HA2 -0.286 3.672 3.960 -0.004 0.000 0.260 193 G HA3 -0.286 3.672 3.960 -0.004 0.000 0.260 193 G C 0.054 174.954 174.900 0.001 0.000 0.987 193 G CA 0.353 45.461 45.100 0.013 0.000 0.625 193 G HN 0.898 nan 8.290 nan 0.000 0.532 194 N N 0.421 119.060 118.700 -0.100 0.000 2.479 194 N HA 0.567 5.304 4.740 -0.004 0.000 0.261 194 N C 1.048 176.586 175.510 0.046 0.000 0.979 194 N CA -0.506 52.523 53.050 -0.036 0.000 0.930 194 N CB 0.833 39.281 38.487 -0.065 0.000 1.172 194 N HN 0.596 nan 8.380 nan 0.000 0.499 195 I N -0.120 120.525 120.570 0.125 0.000 4.018 195 I HA 0.345 4.512 4.170 -0.004 0.000 0.337 195 I C 0.650 176.829 176.117 0.104 0.000 1.327 195 I CA -0.291 61.112 61.300 0.172 0.000 1.100 195 I CB 0.103 38.184 38.000 0.136 0.000 1.025 195 I HN 0.119 nan 8.210 nan 0.000 0.396 196 N N 2.800 121.547 118.700 0.078 0.000 2.069 196 N HA -0.171 4.567 4.740 -0.004 0.000 0.191 196 N C 1.400 176.967 175.510 0.096 0.000 1.031 196 N CA 1.602 54.695 53.050 0.072 0.000 0.852 196 N CB -0.531 37.989 38.487 0.055 0.000 1.018 196 N HN 0.472 nan 8.380 nan 0.000 0.423 197 N N 1.248 120.011 118.700 0.105 0.000 2.120 197 N HA -0.080 4.658 4.740 -0.004 0.000 0.188 197 N C 1.892 177.518 175.510 0.194 0.000 1.024 197 N CA 0.346 53.480 53.050 0.139 0.000 0.852 197 N CB -0.284 38.282 38.487 0.130 0.000 1.003 197 N HN 0.323 nan 8.380 nan 0.000 0.424 198 I N 0.602 121.281 120.570 0.181 0.000 2.286 198 I HA -0.172 3.996 4.170 -0.004 0.000 0.245 198 I C 1.493 177.680 176.117 0.118 0.000 1.104 198 I CA 0.822 62.223 61.300 0.169 0.000 1.397 198 I CB 0.117 38.181 38.000 0.106 0.000 1.072 198 I HN -0.062 nan 8.210 nan 0.000 0.417 199 I N 1.013 121.643 120.570 0.100 0.000 2.252 199 I HA -0.263 3.905 4.170 -0.004 0.000 0.245 199 I C 2.280 178.523 176.117 0.210 0.000 1.102 199 I CA 1.465 62.837 61.300 0.120 0.000 1.385 199 I CB -2.112 35.927 38.000 0.065 0.000 1.064 199 I HN 0.365 nan 8.210 nan 0.000 0.414 200 N N 0.668 119.471 118.700 0.171 0.000 2.149 200 N HA -0.205 4.533 4.740 -0.004 0.000 0.188 200 N C 2.066 177.700 175.510 0.207 0.000 1.019 200 N CA 1.862 55.006 53.050 0.158 0.000 0.857 200 N CB -0.042 38.518 38.487 0.122 0.000 0.997 200 N HN 0.205 nan 8.380 nan 0.000 0.426 201 S N -0.675 115.213 115.700 0.313 0.000 2.355 201 S HA -0.132 4.336 4.470 -0.004 0.000 0.222 201 S C 1.684 176.661 174.600 0.628 0.000 1.031 201 S CA 1.085 59.572 58.200 0.479 0.000 0.993 201 S CB -0.824 62.785 63.200 0.682 0.000 0.859 201 S HN 0.605 nan 8.310 nan 0.000 0.453 202 W N 2.560 124.080 121.300 0.367 0.000 2.321 202 W HA -0.209 4.449 4.660 -0.004 0.000 0.306 202 W C 1.485 178.149 176.519 0.243 0.000 1.217 202 W CA 1.830 59.350 57.345 0.293 0.000 1.257 202 W CB -0.850 28.607 29.460 -0.005 0.000 1.145 202 W HN 0.383 nan 8.180 nan 0.000 0.509 203 N N 0.452 119.286 118.700 0.224 0.000 2.166 203 N HA -0.176 4.562 4.740 -0.004 0.000 0.186 203 N C 1.895 177.351 175.510 -0.090 0.000 1.019 203 N CA 1.443 54.523 53.050 0.051 0.000 0.856 203 N CB -0.804 37.742 38.487 0.098 0.000 0.993 203 N HN 0.307 nan 8.380 nan 0.000 0.426 204 R N -0.574 119.866 120.500 -0.101 0.000 2.075 204 R HA -0.078 4.260 4.340 -0.004 0.000 0.232 204 R C 1.908 177.861 176.300 -0.578 0.000 1.126 204 R CA 1.135 57.005 56.100 -0.384 0.000 0.963 204 R CB -0.151 29.890 30.300 -0.432 0.000 0.858 204 R HN 0.248 nan 8.270 nan 0.000 0.435 205 W N 0.135 121.242 121.300 -0.322 0.000 2.379 205 W HA -0.155 4.503 4.660 -0.003 0.000 0.307 205 W C 2.528 178.850 176.519 -0.328 0.000 1.200 205 W CA 1.875 59.058 57.345 -0.271 0.000 1.297 205 W CB -0.600 28.803 29.460 -0.094 0.000 1.140 205 W HN 0.193 nan 8.180 nan 0.000 0.507 206 T N -3.536 110.879 114.554 -0.231 0.000 3.035 206 T HA -0.130 4.217 4.350 -0.004 0.000 0.268 206 T C 1.477 176.079 174.700 -0.164 0.000 1.109 206 T CA 1.609 63.539 62.100 -0.283 0.000 1.119 206 T CB -0.779 67.794 68.868 -0.491 0.000 0.900 206 T HN 0.196 nan 8.240 nan 0.000 0.503 207 T N -1.586 112.858 114.554 -0.182 0.000 3.037 207 T HA 0.240 4.588 4.350 -0.004 0.000 0.251 207 T C 2.005 176.609 174.700 -0.160 0.000 1.079 207 T CA 0.343 62.356 62.100 -0.145 0.000 1.067 207 T CB -0.156 68.631 68.868 -0.135 0.000 0.948 207 T HN 0.342 nan 8.240 nan 0.000 0.496 208 S N 1.306 116.862 115.700 -0.240 0.000 2.475 208 S HA 0.402 4.870 4.470 -0.004 0.000 0.224 208 S C 0.703 175.275 174.600 -0.047 0.000 1.042 208 S CA -0.286 57.777 58.200 -0.229 0.000 0.935 208 S CB -0.180 62.647 63.200 -0.621 0.000 0.801 208 S HN 0.783 nan 8.310 nan 0.000 0.509 209 I N -0.334 120.241 120.570 0.009 0.000 2.693 209 I HA 0.550 4.718 4.170 -0.004 0.000 0.303 209 I C -1.122 175.022 176.117 0.046 0.000 1.025 209 I CA -1.006 60.339 61.300 0.076 0.000 1.086 209 I CB 1.298 39.401 38.000 0.171 0.000 1.268 209 I HN -0.210 nan 8.210 nan 0.000 0.440 210 N N 4.465 123.191 118.700 0.044 0.000 2.439 210 N HA 0.649 5.387 4.740 -0.004 0.000 0.249 210 N C -0.828 174.708 175.510 0.043 0.000 1.003 210 N CA -0.329 52.740 53.050 0.031 0.000 0.942 210 N CB 1.714 40.213 38.487 0.020 0.000 1.115 210 N HN 0.893 nan 8.380 nan 0.000 0.505 211 A N 0.635 123.477 122.820 0.037 0.000 2.594 211 A HA 0.730 5.048 4.320 -0.004 0.000 0.291 211 A C 1.008 178.600 177.584 0.013 0.000 1.105 211 A CA -0.426 51.630 52.037 0.032 0.000 0.694 211 A CB 0.835 19.865 19.000 0.050 0.000 1.291 211 A HN 0.466 nan 8.150 nan 0.000 0.410 212 G N 0.124 108.910 108.800 -0.024 0.000 2.480 212 G HA2 0.148 4.106 3.960 -0.004 0.000 0.216 212 G HA3 0.148 4.106 3.960 -0.004 0.000 0.216 212 G C 0.474 175.420 174.900 0.077 0.000 1.200 212 G CA 1.049 46.146 45.100 -0.006 0.000 0.782 212 G HN 0.606 nan 8.290 nan 0.000 0.554 213 K N -0.657 119.832 120.400 0.147 0.000 2.527 213 K HA 0.541 4.859 4.320 -0.004 0.000 0.260 213 K C -1.486 175.245 176.600 0.219 0.000 0.937 213 K CA -0.577 55.819 56.287 0.181 0.000 0.826 213 K CB 2.528 35.190 32.500 0.270 0.000 1.359 213 K HN 0.097 nan 8.250 nan 0.000 0.434 214 I N 1.951 122.589 120.570 0.114 0.000 2.474 214 I HA 0.439 4.607 4.170 -0.004 0.000 0.294 214 I C -0.819 175.482 176.117 0.307 0.000 1.005 214 I CA -0.850 60.562 61.300 0.187 0.000 1.113 214 I CB 0.971 38.947 38.000 -0.040 0.000 1.289 214 I HN 0.314 nan 8.210 nan 0.000 0.436 215 F N 5.126 125.268 119.950 0.319 0.000 2.522 215 F HA 0.472 4.996 4.527 -0.004 0.000 0.324 215 F C -0.201 175.973 175.800 0.623 0.000 1.077 215 F CA -0.902 57.363 58.000 0.442 0.000 0.944 215 F CB 1.620 40.889 39.000 0.449 0.000 1.175 215 F HN 0.193 nan 8.300 nan 0.000 0.468 216 L N 2.603 124.259 121.223 0.721 0.000 2.283 216 L HA 0.624 4.962 4.340 -0.004 0.000 0.287 216 L C 0.203 177.425 176.870 0.587 0.000 1.073 216 L CA 0.157 55.382 54.840 0.642 0.000 0.822 216 L CB -0.003 42.158 42.059 0.169 0.000 1.186 216 L HN 0.667 nan 8.230 nan 0.000 0.436 217 G N 6.355 115.553 108.800 0.663 0.000 2.338 217 G HA2 0.582 4.539 3.960 -0.004 0.000 0.298 217 G HA3 0.582 4.539 3.960 -0.004 0.000 0.298 217 G C -0.957 174.272 174.900 0.549 0.000 1.140 217 G CA -0.447 44.967 45.100 0.523 0.000 0.860 217 G HN 0.581 nan 8.290 nan 0.000 0.470 218 L N 2.716 124.148 121.223 0.349 0.000 2.409 218 L HA 0.520 4.858 4.340 -0.004 0.000 0.255 218 L C -2.376 174.339 176.870 -0.259 0.000 1.027 218 L CA -2.359 52.526 54.840 0.074 0.000 0.834 218 L CB 3.380 45.443 42.059 0.006 0.000 1.426 218 L HN 0.321 nan 8.230 nan 0.000 0.411 219 P HA 0.187 nan 4.420 nan 0.000 0.285 219 P C -0.275 176.839 177.300 -0.310 0.000 1.259 219 P CA -0.406 62.422 63.100 -0.453 0.000 0.794 219 P CB 1.595 32.986 31.700 -0.515 0.000 0.940 220 A N 2.437 125.121 122.820 -0.227 0.000 2.208 220 A HA 0.455 4.773 4.320 -0.004 0.000 0.209 220 A C 0.899 178.425 177.584 -0.097 0.000 1.161 220 A CA 1.016 52.871 52.037 -0.303 0.000 0.782 220 A CB -0.435 18.540 19.000 -0.041 0.000 0.816 220 A HN 0.696 nan 8.150 nan 0.000 0.477 221 A N -1.657 121.092 122.820 -0.117 0.000 2.606 221 A HA 0.646 4.963 4.320 -0.004 0.000 0.293 221 A C -2.569 174.663 177.584 -0.587 0.000 1.082 221 A CA -1.058 50.793 52.037 -0.309 0.000 0.685 221 A CB 0.319 19.257 19.000 -0.103 0.000 1.284 221 A HN -0.084 nan 8.150 nan 0.000 0.408 222 P HA -0.064 nan 4.420 nan 0.000 0.220 222 P C 0.695 177.809 177.300 -0.311 0.000 1.148 222 P CA 1.370 64.110 63.100 -0.600 0.000 0.803 222 P CB 0.315 31.709 31.700 -0.510 0.000 0.782 223 E N -0.405 119.605 120.200 -0.316 0.000 2.347 223 E HA -0.005 4.343 4.350 -0.004 0.000 0.196 223 E C 1.960 178.251 176.600 -0.516 0.000 1.008 223 E CA 0.841 57.073 56.400 -0.279 0.000 0.852 223 E CB -0.946 28.690 29.700 -0.108 0.000 0.783 223 E HN 0.158 nan 8.360 nan 0.000 0.505 224 A N 0.056 122.444 122.820 -0.720 0.000 2.168 224 A HA 0.411 4.729 4.320 -0.004 0.000 0.215 224 A C 0.971 178.441 177.584 -0.189 0.000 1.152 224 A CA 0.970 52.623 52.037 -0.639 0.000 0.716 224 A CB 0.022 18.766 19.000 -0.426 0.000 0.794 224 A HN 0.192 nan 8.150 nan 0.000 0.465 225 A N -2.975 119.752 122.820 -0.155 0.000 2.606 225 A HA 0.575 4.893 4.320 -0.004 0.000 0.293 225 A C 0.985 178.577 177.584 0.014 0.000 1.082 225 A CA 0.079 52.108 52.037 -0.014 0.000 0.685 225 A CB 0.040 19.043 19.000 0.005 0.000 1.284 225 A HN 0.594 nan 8.150 nan 0.000 0.408 226 G N 0.023 108.860 108.800 0.061 0.000 2.408 226 G HA2 0.330 4.288 3.960 -0.004 0.000 0.217 226 G HA3 0.330 4.288 3.960 -0.004 0.000 0.217 226 G C 0.672 175.614 174.900 0.071 0.000 1.150 226 G CA 1.622 46.751 45.100 0.048 0.000 0.776 226 G HN 2.001 nan 8.290 nan 0.000 0.542 227 S N -3.789 111.984 115.700 0.121 0.000 2.588 227 S HA 0.536 5.003 4.470 -0.004 0.000 0.269 227 S C 0.268 174.996 174.600 0.214 0.000 1.157 227 S CA 0.358 58.642 58.200 0.141 0.000 0.824 227 S CB 1.445 64.713 63.200 0.113 0.000 1.126 227 S HN 1.695 nan 8.310 nan 0.000 0.464 228 G N -0.100 108.833 108.800 0.222 0.000 2.144 228 G HA2 -0.209 3.749 3.960 -0.004 0.000 0.218 228 G HA3 -0.209 3.749 3.960 -0.004 0.000 0.218 228 G C -0.248 174.808 174.900 0.259 0.000 0.988 228 G CA 0.001 45.268 45.100 0.278 0.000 0.659 228 G HN 1.559 nan 8.290 nan 0.000 0.522 229 Y N 1.163 121.525 120.300 0.103 0.000 2.610 229 Y HA 0.435 4.983 4.550 -0.004 0.000 0.332 229 Y C 0.241 176.221 175.900 0.133 0.000 1.201 229 Y CA 0.068 58.189 58.100 0.036 0.000 1.465 229 Y CB 0.925 39.383 38.460 -0.002 0.000 1.283 229 Y HN 0.197 nan 8.280 nan 0.000 0.563 230 V N 9.219 128.655 119.914 -0.796 0.000 2.409 230 V HA 0.339 4.456 4.120 -0.004 0.000 0.291 230 V C -2.216 173.398 176.094 -0.801 0.000 1.020 230 V CA -2.172 59.724 62.300 -0.674 0.000 0.848 230 V CB 1.420 32.954 31.823 -0.482 0.000 0.990 230 V HN 0.734 nan 8.190 nan 0.000 0.430 231 P HA 0.189 nan 4.420 nan 0.000 0.269 231 P C -2.109 175.080 177.300 -0.185 0.000 1.209 231 P CA -1.218 61.764 63.100 -0.198 0.000 0.776 231 P CB 0.313 32.001 31.700 -0.019 0.000 0.876 232 P HA -0.231 nan 4.420 nan 0.000 0.216 232 P C 1.116 178.281 177.300 -0.224 0.000 1.153 232 P CA 1.610 64.502 63.100 -0.348 0.000 0.858 232 P CB -0.249 31.200 31.700 -0.418 0.000 0.789 233 D N -0.772 119.538 120.400 -0.151 0.000 2.144 233 D HA -0.107 4.531 4.640 -0.004 0.000 0.199 233 D C 1.822 178.047 176.300 -0.125 0.000 0.984 233 D CA 1.128 55.058 54.000 -0.116 0.000 0.834 233 D CB -1.032 39.726 40.800 -0.071 0.000 0.955 233 D HN 0.053 nan 8.370 nan 0.000 0.465 234 V N 0.948 120.769 119.914 -0.154 0.000 2.358 234 V HA -0.206 3.912 4.120 -0.004 0.000 0.246 234 V C 2.659 178.626 176.094 -0.212 0.000 1.047 234 V CA 1.151 63.341 62.300 -0.184 0.000 1.035 234 V CB -0.612 31.038 31.823 -0.288 0.000 0.658 234 V HN 0.123 nan 8.190 nan 0.000 0.452 235 L N -0.036 121.048 121.223 -0.232 0.000 1.989 235 L HA -0.167 4.171 4.340 -0.004 0.000 0.211 235 L C 2.171 178.944 176.870 -0.163 0.000 1.071 235 L CA 2.028 56.750 54.840 -0.197 0.000 0.749 235 L CB -0.469 41.501 42.059 -0.148 0.000 0.890 235 L HN 0.208 nan 8.230 nan 0.000 0.431 236 I N -0.859 119.621 120.570 -0.151 0.000 2.179 236 I HA -0.303 3.865 4.170 -0.004 0.000 0.242 236 I C 2.465 178.512 176.117 -0.116 0.000 1.088 236 I CA 1.651 62.874 61.300 -0.128 0.000 1.357 236 I CB -0.392 37.535 38.000 -0.122 0.000 1.051 236 I HN 0.468 nan 8.210 nan 0.000 0.409 237 S N 0.176 115.812 115.700 -0.107 0.000 2.425 237 S HA 0.022 4.490 4.470 -0.004 0.000 0.225 237 S C 1.994 176.541 174.600 -0.087 0.000 1.024 237 S CA 0.296 58.444 58.200 -0.087 0.000 0.951 237 S CB -0.080 63.079 63.200 -0.067 0.000 0.796 237 S HN 0.370 nan 8.310 nan 0.000 0.498 238 R N -0.107 120.332 120.500 -0.101 0.000 2.225 238 R HA 0.496 4.834 4.340 -0.004 0.000 0.194 238 R C 1.950 178.178 176.300 -0.119 0.000 0.949 238 R CA 0.458 56.505 56.100 -0.089 0.000 1.088 238 R CB -0.089 30.175 30.300 -0.060 0.000 1.106 238 R HN 0.334 nan 8.270 nan 0.000 0.566 239 I N 0.486 120.961 120.570 -0.159 0.000 2.385 239 I HA -0.117 4.051 4.170 -0.004 0.000 0.244 239 I C 1.950 177.908 176.117 -0.264 0.000 1.089 239 I CA 0.792 61.969 61.300 -0.205 0.000 1.410 239 I CB -0.069 37.797 38.000 -0.223 0.000 1.117 239 I HN 0.026 nan 8.210 nan 0.000 0.429 240 L N 0.977 122.054 121.223 -0.244 0.000 2.043 240 L HA -0.168 4.169 4.340 -0.004 0.000 0.212 240 L C -0.380 176.307 176.870 -0.306 0.000 1.075 240 L CA 1.791 56.456 54.840 -0.293 0.000 0.752 240 L CB -1.854 40.076 42.059 -0.215 0.000 0.891 240 L HN 0.184 nan 8.230 nan 0.000 0.432 241 P HA -0.164 nan 4.420 nan 0.000 0.219 241 P C 1.358 178.550 177.300 -0.180 0.000 1.146 241 P CA 1.214 64.208 63.100 -0.177 0.000 0.808 241 P CB 0.083 31.709 31.700 -0.123 0.000 0.779 242 E N -0.470 119.611 120.200 -0.197 0.000 2.042 242 E HA -0.040 4.308 4.350 -0.004 0.000 0.189 242 E C 2.024 178.489 176.600 -0.225 0.000 0.974 242 E CA 0.765 57.065 56.400 -0.166 0.000 0.806 242 E CB -0.627 28.988 29.700 -0.141 0.000 0.769 242 E HN 0.322 nan 8.360 nan 0.000 0.451 243 I N -1.053 119.257 120.570 -0.433 0.000 2.493 243 I HA -0.109 4.059 4.170 -0.004 0.000 0.254 243 I C 1.835 177.692 176.117 -0.433 0.000 1.160 243 I CA 1.164 62.063 61.300 -0.669 0.000 1.445 243 I CB -0.106 37.005 38.000 -1.481 0.000 1.086 243 I HN -0.160 nan 8.210 nan 0.000 0.433 244 K N 1.417 121.466 120.400 -0.586 0.000 2.442 244 K HA -0.010 4.308 4.320 -0.004 0.000 0.198 244 K C 1.827 178.302 176.600 -0.208 0.000 1.042 244 K CA 0.756 56.641 56.287 -0.670 0.000 0.958 244 K CB -0.007 32.084 32.500 -0.681 0.000 0.766 244 K HN 0.414 nan 8.250 nan 0.000 0.474 245 K N 0.398 120.743 120.400 -0.092 0.000 2.288 245 K HA -0.023 4.295 4.320 -0.004 0.000 0.201 245 K C 0.949 177.607 176.600 0.098 0.000 1.048 245 K CA 0.310 56.601 56.287 0.007 0.000 0.956 245 K CB 0.086 32.594 32.500 0.014 0.000 0.746 245 K HN -0.042 nan 8.250 nan 0.000 0.461 246 S N 1.619 117.443 115.700 0.207 0.000 2.549 246 S HA 0.093 4.561 4.470 -0.004 0.000 0.279 246 S C -1.880 172.859 174.600 0.232 0.000 1.321 246 S CA -1.526 56.829 58.200 0.259 0.000 1.054 246 S CB 0.920 64.371 63.200 0.418 0.000 0.899 246 S HN -0.083 nan 8.310 nan 0.000 0.497 247 P HA 0.052 nan 4.420 nan 0.000 0.226 247 P C 0.622 178.011 177.300 0.148 0.000 1.153 247 P CA 0.826 64.008 63.100 0.137 0.000 0.777 247 P CB 0.132 31.886 31.700 0.090 0.000 0.794 248 K N -1.505 118.986 120.400 0.151 0.000 2.444 248 K HA -0.011 4.307 4.320 -0.004 0.000 0.193 248 K C 0.394 177.094 176.600 0.166 0.000 1.024 248 K CA -0.283 56.074 56.287 0.116 0.000 1.077 248 K CB -0.307 32.218 32.500 0.041 0.000 0.833 248 K HN 0.197 nan 8.250 nan 0.000 0.517 249 Y N 0.851 121.264 120.300 0.187 0.000 2.721 249 Y HA 0.010 4.557 4.550 -0.004 0.000 0.329 249 Y C 1.140 177.036 175.900 -0.007 0.000 1.211 249 Y CA 0.347 58.587 58.100 0.233 0.000 1.512 249 Y CB 0.782 39.380 38.460 0.229 0.000 1.249 249 Y HN 0.038 nan 8.280 nan 0.000 0.549 250 G N 2.648 110.863 108.800 -0.975 0.000 2.759 250 G HA2 0.479 4.436 3.960 -0.004 0.000 0.208 250 G HA3 0.479 4.436 3.960 -0.004 0.000 0.208 250 G C 0.361 174.312 174.900 -1.581 0.000 1.076 250 G CA 0.322 44.688 45.100 -1.223 0.000 0.789 250 G HN 1.337 nan 8.290 nan 0.000 0.546 251 G N -1.237 106.473 108.800 -1.817 0.000 2.291 251 G HA2 0.310 4.268 3.960 -0.004 0.000 0.249 251 G HA3 0.310 4.268 3.960 -0.004 0.000 0.249 251 G C -1.769 173.112 174.900 -0.031 0.000 1.340 251 G CA -0.042 44.616 45.100 -0.738 0.000 1.017 251 G HN 0.668 nan 8.290 nan 0.000 0.470 252 V N 1.652 121.786 119.914 0.367 0.000 2.680 252 V HA 0.811 4.928 4.120 -0.004 0.000 0.309 252 V C 0.074 176.448 176.094 0.465 0.000 1.052 252 V CA -0.699 61.856 62.300 0.425 0.000 0.908 252 V CB 1.816 33.825 31.823 0.310 0.000 1.001 252 V HN 0.927 nan 8.190 nan 0.000 0.431 253 M N 5.641 125.481 119.600 0.400 0.000 2.456 253 M HA 0.665 5.142 4.480 -0.004 0.000 0.324 253 M C -2.090 174.337 176.300 0.212 0.000 1.124 253 M CA -0.472 54.953 55.300 0.207 0.000 0.959 253 M CB 1.610 34.306 32.600 0.160 0.000 1.692 253 M HN 0.561 nan 8.290 nan 0.000 0.444 254 L N 4.090 125.399 121.223 0.142 0.000 2.386 254 L HA 0.548 4.886 4.340 -0.004 0.000 0.271 254 L C -1.233 175.745 176.870 0.180 0.000 0.993 254 L CA -0.643 54.279 54.840 0.136 0.000 0.819 254 L CB 2.449 44.563 42.059 0.093 0.000 1.294 254 L HN 0.719 nan 8.230 nan 0.000 0.414 255 W N 4.230 125.550 121.300 0.033 0.000 2.294 255 W HA 0.583 5.242 4.660 -0.003 0.000 0.314 255 W C -0.632 175.932 176.519 0.076 0.000 1.044 255 W CA -0.259 57.116 57.345 0.049 0.000 1.284 255 W CB 1.762 31.232 29.460 0.017 0.000 1.231 255 W HN 0.703 nan 8.180 nan 0.000 0.419 256 S N 3.813 119.342 115.700 -0.285 0.000 2.776 256 S HA 0.300 4.768 4.470 -0.004 0.000 0.292 256 S C 0.641 175.098 174.600 -0.238 0.000 1.187 256 S CA -0.702 57.145 58.200 -0.588 0.000 0.834 256 S CB 2.181 64.610 63.200 -1.284 0.000 1.199 256 S HN 0.333 nan 8.310 nan 0.000 0.514 257 K N 0.524 120.784 120.400 -0.233 0.000 2.044 257 K HA -0.072 4.245 4.320 -0.004 0.000 0.210 257 K C 1.713 178.299 176.600 -0.022 0.000 1.049 257 K CA 2.115 58.357 56.287 -0.075 0.000 0.927 257 K CB -1.208 31.314 32.500 0.037 0.000 0.713 257 K HN 0.586 nan 8.250 nan 0.000 0.443 258 F N 0.169 119.977 119.950 -0.237 0.000 2.065 258 F HA -0.254 4.271 4.527 -0.004 0.000 0.298 258 F C 1.711 177.309 175.800 -0.336 0.000 1.112 258 F CA 1.892 59.701 58.000 -0.318 0.000 1.212 258 F CB -0.673 38.032 39.000 -0.492 0.000 0.975 258 F HN 0.123 nan 8.300 nan 0.000 0.476 259 Y N -0.048 120.146 120.300 -0.176 0.000 2.314 259 Y HA -0.132 4.416 4.550 -0.004 0.000 0.293 259 Y C 2.368 178.176 175.900 -0.153 0.000 1.129 259 Y CA 1.447 59.416 58.100 -0.219 0.000 1.201 259 Y CB -1.006 37.416 38.460 -0.062 0.000 0.999 259 Y HN 0.131 nan 8.280 nan 0.000 0.541 260 D N 0.084 120.506 120.400 0.036 0.000 2.117 260 D HA -0.165 4.473 4.640 -0.004 0.000 0.197 260 D C 1.496 177.824 176.300 0.047 0.000 0.987 260 D CA 1.490 55.549 54.000 0.099 0.000 0.829 260 D CB -0.122 40.773 40.800 0.158 0.000 0.961 260 D HN 0.197 nan 8.370 nan 0.000 0.460 261 D N -0.026 120.348 120.400 -0.042 0.000 2.117 261 D HA -0.112 4.526 4.640 -0.004 0.000 0.197 261 D C 2.012 178.243 176.300 -0.115 0.000 0.987 261 D CA 0.862 54.820 54.000 -0.071 0.000 0.829 261 D CB -0.088 40.639 40.800 -0.121 0.000 0.961 261 D HN 0.279 nan 8.370 nan 0.000 0.460 262 K N -0.084 120.184 120.400 -0.220 0.000 2.097 262 K HA -0.074 4.244 4.320 -0.004 0.000 0.205 262 K C 1.601 178.162 176.600 -0.065 0.000 1.050 262 K CA 0.811 56.981 56.287 -0.194 0.000 0.938 262 K CB 0.065 32.372 32.500 -0.322 0.000 0.718 262 K HN -0.048 nan 8.250 nan 0.000 0.442 263 N N -0.671 118.027 118.700 -0.003 0.000 2.282 263 N HA 0.015 4.753 4.740 -0.004 0.000 0.185 263 N C 0.142 175.716 175.510 0.107 0.000 1.099 263 N CA 0.723 53.815 53.050 0.071 0.000 0.878 263 N CB 0.868 39.432 38.487 0.128 0.000 0.993 263 N HN 0.213 nan 8.380 nan 0.000 0.481 264 G N 0.408 109.259 108.800 0.084 0.000 2.273 264 G HA2 -0.353 3.605 3.960 -0.004 0.000 0.280 264 G HA3 -0.353 3.605 3.960 -0.004 0.000 0.280 264 G C 0.454 175.422 174.900 0.114 0.000 1.047 264 G CA 0.718 45.861 45.100 0.072 0.000 0.869 264 G HN 0.500 nan 8.290 nan 0.000 0.502 265 Y N 1.442 121.778 120.300 0.059 0.000 2.109 265 Y HA -0.111 4.437 4.550 -0.004 0.000 0.285 265 Y C 2.982 178.917 175.900 0.059 0.000 1.131 265 Y CA 2.793 60.938 58.100 0.076 0.000 1.121 265 Y CB -0.203 38.327 38.460 0.116 0.000 0.987 265 Y HN 0.602 nan 8.280 nan 0.000 0.495 266 S N -1.622 114.229 115.700 0.252 0.000 2.423 266 S HA -0.163 4.305 4.470 -0.004 0.000 0.231 266 S C 2.068 176.671 174.600 0.006 0.000 1.014 266 S CA 1.284 59.568 58.200 0.140 0.000 0.965 266 S CB -0.684 62.630 63.200 0.190 0.000 0.785 266 S HN 0.357 nan 8.310 nan 0.000 0.495 267 S N 1.900 117.596 115.700 -0.007 0.000 2.383 267 S HA -0.027 4.440 4.470 -0.004 0.000 0.227 267 S C 2.162 176.724 174.600 -0.064 0.000 1.026 267 S CA 1.341 59.515 58.200 -0.043 0.000 0.981 267 S CB -0.471 62.710 63.200 -0.031 0.000 0.818 267 S HN 0.699 nan 8.310 nan 0.000 0.472 268 S N 1.618 117.261 115.700 -0.094 0.000 2.406 268 S HA 0.066 4.533 4.470 -0.004 0.000 0.228 268 S C 1.774 176.284 174.600 -0.151 0.000 1.020 268 S CA 1.045 59.163 58.200 -0.136 0.000 0.965 268 S CB -0.295 62.786 63.200 -0.198 0.000 0.798 268 S HN 0.769 nan 8.310 nan 0.000 0.488 269 I N -1.489 118.986 120.570 -0.158 0.000 4.057 269 I HA 0.294 4.462 4.170 -0.004 0.000 0.334 269 I C 1.728 177.818 176.117 -0.046 0.000 1.308 269 I CA -0.074 61.152 61.300 -0.122 0.000 1.125 269 I CB -0.107 37.806 38.000 -0.146 0.000 1.034 269 I HN 0.032 nan 8.210 nan 0.000 0.401 270 L N 2.330 123.531 121.223 -0.036 0.000 2.010 270 L HA -0.268 4.070 4.340 -0.004 0.000 0.219 270 L C 1.851 178.718 176.870 -0.006 0.000 1.077 270 L CA 2.207 57.038 54.840 -0.015 0.000 0.773 270 L CB -0.760 41.273 42.059 -0.043 0.000 0.892 270 L HN 0.310 nan 8.230 nan 0.000 0.436 271 D N -1.596 118.791 120.400 -0.021 0.000 2.317 271 D HA -0.037 4.601 4.640 -0.004 0.000 0.211 271 D C 2.162 178.457 176.300 -0.008 0.000 0.966 271 D CA 1.047 55.038 54.000 -0.014 0.000 0.876 271 D CB 0.175 40.961 40.800 -0.024 0.000 0.927 271 D HN 0.362 nan 8.370 nan 0.000 0.519 272 S N 0.002 115.692 115.700 -0.017 0.000 2.496 272 S HA 0.024 4.492 4.470 -0.004 0.000 0.224 272 S C 1.285 175.889 174.600 0.007 0.000 0.996 272 S CA -0.088 58.098 58.200 -0.024 0.000 0.927 272 S CB 0.588 63.757 63.200 -0.052 0.000 0.774 272 S HN 0.009 nan 8.310 nan 0.000 0.524 273 V N 0.000 119.949 119.914 0.059 0.000 2.409 273 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 273 V CA 0.000 62.394 62.300 0.157 0.000 1.235 273 V CB 0.000 31.921 31.823 0.164 0.000 1.184 273 V HN 0.000 nan 8.190 nan 0.000 0.556