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 3fb0_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGNGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSQM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.102 176.117 -0.024 0.000 1.063 1 I CA 0.000 61.256 61.300 -0.073 0.000 1.566 1 I CB 0.000 37.819 38.000 -0.301 0.000 1.214 2 T N 3.026 117.560 114.554 -0.033 0.000 2.832 2 T HA 0.740 5.095 4.350 0.010 0.000 0.296 2 T C 0.250 174.941 174.700 -0.015 0.000 0.968 2 T CA 0.508 62.603 62.100 -0.009 0.000 1.107 2 T CB 0.916 69.779 68.868 -0.007 0.000 0.916 2 T HN 1.156 nan 8.240 nan 0.000 0.517 3 G N 1.403 110.211 108.800 0.012 0.000 2.428 3 G HA2 0.495 4.461 3.960 0.010 0.000 0.305 3 G HA3 0.495 4.461 3.960 0.010 0.000 0.305 3 G C -1.139 173.800 174.900 0.066 0.000 1.260 3 G CA -0.565 44.551 45.100 0.026 0.000 0.853 3 G HN 0.687 nan 8.290 nan 0.000 0.480 4 T N -0.003 114.621 114.554 0.117 0.000 2.855 4 T HA 0.618 4.974 4.350 0.010 0.000 0.281 4 T C 0.256 175.041 174.700 0.140 0.000 1.007 4 T CA -0.114 62.058 62.100 0.120 0.000 1.009 4 T CB 0.959 69.905 68.868 0.131 0.000 0.983 4 T HN 0.610 nan 8.240 nan 0.000 0.455 5 S N 2.994 118.754 115.700 0.099 0.000 2.549 5 S HA 0.513 4.989 4.470 0.010 0.000 0.279 5 S C 0.421 175.094 174.600 0.121 0.000 1.321 5 S CA -0.589 57.670 58.200 0.097 0.000 1.054 5 S CB 0.600 63.831 63.200 0.052 0.000 0.899 5 S HN 0.923 nan 8.310 nan 0.000 0.497 6 T N -1.066 113.579 114.554 0.152 0.000 2.804 6 T HA 0.721 5.077 4.350 0.010 0.000 0.290 6 T C -0.912 173.862 174.700 0.123 0.000 1.099 6 T CA -0.822 61.376 62.100 0.164 0.000 1.011 6 T CB 1.029 70.071 68.868 0.290 0.000 1.291 6 T HN 0.267 nan 8.240 nan 0.000 0.523 7 V N 0.836 120.806 119.914 0.094 0.000 2.443 7 V HA 0.741 4.866 4.120 0.010 0.000 0.293 7 V C 0.692 176.817 176.094 0.051 0.000 1.021 7 V CA -0.425 61.913 62.300 0.064 0.000 0.848 7 V CB 1.154 33.003 31.823 0.043 0.000 0.998 7 V HN 1.299 nan 8.190 nan 0.000 0.424 8 G N 2.461 111.298 108.800 0.062 0.000 2.552 8 G HA2 0.712 4.678 3.960 0.010 0.000 0.318 8 G HA3 0.712 4.678 3.960 0.010 0.000 0.318 8 G C -1.202 173.734 174.900 0.061 0.000 1.240 8 G CA -0.693 44.465 45.100 0.096 0.000 1.002 8 G HN 0.717 nan 8.290 nan 0.000 0.493 9 V N -0.841 119.136 119.914 0.105 0.000 2.925 9 V HA 0.950 5.076 4.120 0.010 0.000 0.311 9 V C 0.177 176.133 176.094 -0.230 0.000 1.104 9 V CA 0.611 62.910 62.300 -0.003 0.000 0.954 9 V CB 1.762 33.658 31.823 0.121 0.000 1.022 9 V HN 1.592 nan 8.190 nan 0.000 0.427 10 G N 4.909 113.370 108.800 -0.565 0.000 2.561 10 G HA2 0.593 4.559 3.960 0.010 0.000 0.310 10 G HA3 0.593 4.559 3.960 0.010 0.000 0.310 10 G C -1.704 172.688 174.900 -0.847 0.000 1.292 10 G CA -0.898 43.514 45.100 -1.146 0.000 0.811 10 G HN 0.725 nan 8.290 nan 0.000 0.482 11 R N -0.686 119.452 120.500 -0.602 0.000 2.621 11 R HA 0.589 4.935 4.340 0.010 0.000 0.292 11 R C 0.352 176.527 176.300 -0.209 0.000 0.969 11 R CA -0.359 55.585 56.100 -0.261 0.000 0.887 11 R CB 2.118 32.401 30.300 -0.027 0.000 1.180 11 R HN 0.767 nan 8.270 nan 0.000 0.450 12 G N 0.298 108.982 108.800 -0.195 0.000 2.535 12 G HA2 0.181 4.147 3.960 0.010 0.000 0.282 12 G HA3 0.181 4.147 3.960 0.010 0.000 0.282 12 G C 0.972 175.821 174.900 -0.085 0.000 1.350 12 G CA -0.577 44.415 45.100 -0.180 0.000 1.039 12 G HN 0.337 nan 8.290 nan 0.000 0.509 13 V N -0.381 119.497 119.914 -0.060 0.000 2.469 13 V HA -0.104 4.021 4.120 0.010 0.000 0.251 13 V C 2.388 178.491 176.094 0.015 0.000 1.064 13 V CA 1.123 63.417 62.300 -0.010 0.000 1.066 13 V CB -0.392 31.434 31.823 0.004 0.000 0.667 13 V HN 0.319 nan 8.190 nan 0.000 0.461 14 L N 0.252 121.483 121.223 0.013 0.000 2.611 14 L HA 0.396 4.742 4.340 0.010 0.000 0.229 14 L C 1.697 178.575 176.870 0.014 0.000 1.137 14 L CA 1.164 56.017 54.840 0.022 0.000 0.901 14 L CB -0.444 41.631 42.059 0.028 0.000 1.098 14 L HN 0.456 nan 8.230 nan 0.000 0.456 15 G N -0.549 108.255 108.800 0.007 0.000 2.159 15 G HA2 -0.251 3.715 3.960 0.010 0.000 0.256 15 G HA3 -0.251 3.715 3.960 0.010 0.000 0.256 15 G C 0.022 174.927 174.900 0.008 0.000 0.977 15 G CA 0.332 45.443 45.100 0.019 0.000 0.652 15 G HN 0.492 nan 8.290 nan 0.000 0.531 16 D N 0.172 120.556 120.400 -0.027 0.000 2.304 16 D HA 0.406 5.052 4.640 0.010 0.000 0.250 16 D C 0.251 176.498 176.300 -0.089 0.000 1.107 16 D CA -0.368 53.604 54.000 -0.047 0.000 0.885 16 D CB 1.111 41.873 40.800 -0.062 0.000 1.192 16 D HN 0.432 nan 8.370 nan 0.000 0.436 17 Q N 1.071 120.837 119.800 -0.056 0.000 2.261 17 Q HA 0.264 4.610 4.340 0.010 0.000 0.252 17 Q C -0.592 175.306 176.000 -0.169 0.000 0.915 17 Q CA -0.529 55.232 55.803 -0.070 0.000 0.915 17 Q CB 0.710 29.484 28.738 0.061 0.000 1.204 17 Q HN 0.576 nan 8.270 nan 0.000 0.421 18 K N 2.011 122.256 120.400 -0.258 0.000 2.536 18 K HA 0.471 4.797 4.320 0.010 0.000 0.269 18 K C -1.100 175.371 176.600 -0.215 0.000 0.965 18 K CA -1.083 55.012 56.287 -0.319 0.000 0.860 18 K CB 0.996 33.071 32.500 -0.709 0.000 1.423 18 K HN 0.379 nan 8.250 nan 0.000 0.438 19 N N 1.614 120.254 118.700 -0.101 0.000 2.524 19 N HA 0.386 5.132 4.740 0.010 0.000 0.283 19 N C -0.266 175.257 175.510 0.022 0.000 1.142 19 N CA -0.394 52.642 53.050 -0.023 0.000 0.984 19 N CB 0.738 39.241 38.487 0.028 0.000 1.155 19 N HN 0.579 nan 8.380 nan 0.000 0.467 20 I N -1.420 119.142 120.570 -0.013 0.000 2.730 20 I HA 0.453 4.629 4.170 0.010 0.000 0.298 20 I C -0.610 175.521 176.117 0.023 0.000 1.089 20 I CA -0.843 60.465 61.300 0.013 0.000 1.041 20 I CB 1.584 39.509 38.000 -0.126 0.000 1.235 20 I HN 0.158 nan 8.210 nan 0.000 0.423 21 N N 4.199 122.931 118.700 0.054 0.000 2.458 21 N HA 0.361 5.107 4.740 0.010 0.000 0.270 21 N C 0.120 175.697 175.510 0.113 0.000 1.102 21 N CA 0.166 53.249 53.050 0.056 0.000 0.967 21 N CB 1.594 40.075 38.487 -0.009 0.000 1.078 21 N HN 0.854 nan 8.380 nan 0.000 0.471 22 T N -1.371 113.250 114.554 0.112 0.000 2.858 22 T HA 0.586 4.941 4.350 0.010 0.000 0.285 22 T C -0.115 174.702 174.700 0.195 0.000 1.052 22 T CA -0.705 61.489 62.100 0.156 0.000 1.009 22 T CB 1.683 70.698 68.868 0.245 0.000 1.241 22 T HN 0.178 nan 8.240 nan 0.000 0.542 23 T N 1.183 115.891 114.554 0.258 0.000 2.848 23 T HA 0.501 4.857 4.350 0.010 0.000 0.285 23 T C -1.941 172.959 174.700 0.333 0.000 0.995 23 T CA -0.464 61.782 62.100 0.243 0.000 0.970 23 T CB 1.003 69.960 68.868 0.148 0.000 0.976 23 T HN 0.629 nan 8.240 nan 0.000 0.441 24 Y N 2.106 122.475 120.300 0.116 0.000 2.331 24 Y HA 0.620 5.176 4.550 0.009 0.000 0.338 24 Y C -0.115 175.780 175.900 -0.007 0.000 0.992 24 Y CA -0.623 57.447 58.100 -0.051 0.000 1.121 24 Y CB 1.400 39.741 38.460 -0.198 0.000 1.184 24 Y HN 0.577 nan 8.280 nan 0.000 0.469 25 S N 4.756 120.048 115.700 -0.679 0.000 2.417 25 S HA 0.353 4.829 4.470 0.010 0.000 0.189 25 S C 0.056 174.365 174.600 -0.485 0.000 1.005 25 S CA 0.306 58.189 58.200 -0.528 0.000 1.116 25 S CB -0.232 62.886 63.200 -0.136 0.000 1.343 25 S HN 1.043 nan 8.310 nan 0.000 0.406 26 T N 2.100 116.134 114.554 -0.867 0.000 12.724 26 T HA -0.272 4.083 4.350 0.010 0.000 0.418 26 T C 0.063 174.424 174.700 -0.564 0.000 1.446 26 T CA 2.179 63.963 62.100 -0.526 0.000 2.382 26 T CB -1.546 67.201 68.868 -0.201 0.000 2.829 26 T HN 0.674 nan 8.240 nan 0.000 0.744 27 Y N -0.252 119.850 120.300 -0.331 0.000 2.519 27 Y HA 0.600 5.155 4.550 0.009 0.000 0.324 27 Y C 0.031 175.710 175.900 -0.369 0.000 1.214 27 Y CA -1.090 56.817 58.100 -0.321 0.000 1.260 27 Y CB 0.737 38.884 38.460 -0.523 0.000 1.311 27 Y HN 0.236 nan 8.280 nan 0.000 0.505 28 Y N 0.878 121.266 120.300 0.146 0.000 2.341 28 Y HA 0.308 4.863 4.550 0.010 0.000 0.340 28 Y C -0.916 175.032 175.900 0.079 0.000 0.997 28 Y CA -0.627 57.614 58.100 0.236 0.000 1.149 28 Y CB 0.186 38.821 38.460 0.292 0.000 1.171 28 Y HN 0.395 nan 8.280 nan 0.000 0.494 29 Y N 2.267 122.766 120.300 0.331 0.000 2.419 29 Y HA 0.372 4.928 4.550 0.009 0.000 0.328 29 Y C 0.035 176.002 175.900 0.113 0.000 1.162 29 Y CA -1.143 57.092 58.100 0.226 0.000 1.174 29 Y CB 1.093 39.620 38.460 0.111 0.000 1.228 29 Y HN 0.396 nan 8.280 nan 0.000 0.473 30 L N 3.548 124.853 121.223 0.137 0.000 2.415 30 L HA 0.141 4.487 4.340 0.010 0.000 0.269 30 L C -0.269 176.477 176.870 -0.207 0.000 1.244 30 L CA 0.397 55.009 54.840 -0.380 0.000 1.113 30 L CB -0.438 41.215 42.059 -0.676 0.000 1.352 30 L HN 0.559 nan 8.230 nan 0.000 0.433 31 Q N 2.144 121.907 119.800 -0.061 0.000 2.295 31 Q HA 0.172 4.518 4.340 0.010 0.000 0.259 31 Q C -1.443 174.494 176.000 -0.105 0.000 0.966 31 Q CA -0.713 54.978 55.803 -0.187 0.000 0.763 31 Q CB 2.102 30.696 28.738 -0.240 0.000 1.283 31 Q HN 0.324 nan 8.270 nan 0.000 0.445 32 D N 3.060 123.369 120.400 -0.152 0.000 2.359 32 D HA 0.183 4.828 4.640 0.010 0.000 0.230 32 D C -0.095 176.068 176.300 -0.229 0.000 1.118 32 D CA -0.230 53.681 54.000 -0.149 0.000 0.844 32 D CB 0.902 41.544 40.800 -0.263 0.000 1.059 32 D HN 0.553 nan 8.370 nan 0.000 0.493 33 N N 2.043 120.655 118.700 -0.147 0.000 2.336 33 N HA -0.060 4.686 4.740 0.010 0.000 0.189 33 N C 1.251 176.692 175.510 -0.114 0.000 1.113 33 N CA 0.287 53.261 53.050 -0.127 0.000 0.858 33 N CB 0.481 38.930 38.487 -0.063 0.000 0.970 33 N HN 0.541 nan 8.380 nan 0.000 0.471 34 T N -2.079 112.396 114.554 -0.132 0.000 3.113 34 T HA 0.161 4.517 4.350 0.010 0.000 0.256 34 T C 0.808 175.401 174.700 -0.178 0.000 1.131 34 T CA 0.188 62.218 62.100 -0.115 0.000 1.074 34 T CB 0.278 69.093 68.868 -0.089 0.000 0.944 34 T HN -0.011 nan 8.240 nan 0.000 0.516 35 R N 0.739 121.055 120.500 -0.306 0.000 2.451 35 R HA 0.564 4.909 4.340 0.010 0.000 0.307 35 R C 1.003 176.973 176.300 -0.550 0.000 0.965 35 R CA -0.082 55.662 56.100 -0.593 0.000 0.865 35 R CB 1.494 31.192 30.300 -1.005 0.000 1.174 35 R HN 0.353 nan 8.270 nan 0.000 0.455 36 G N 2.734 111.362 108.800 -0.287 0.000 2.566 36 G HA2 -0.372 3.594 3.960 0.010 0.000 0.280 36 G HA3 -0.372 3.594 3.960 0.010 0.000 0.280 36 G C 0.190 175.060 174.900 -0.050 0.000 1.225 36 G CA 0.084 45.141 45.100 -0.072 0.000 0.966 36 G HN 0.623 nan 8.290 nan 0.000 0.560 37 N N 3.097 121.799 118.700 0.002 0.000 2.313 37 N HA 0.426 5.172 4.740 0.010 0.000 0.207 37 N C 0.916 176.519 175.510 0.156 0.000 1.141 37 N CA 1.606 54.695 53.050 0.066 0.000 0.830 37 N CB 0.219 38.749 38.487 0.073 0.000 1.008 37 N HN 1.881 nan 8.380 nan 0.000 0.481 38 G N 0.488 109.301 108.800 0.022 0.000 2.539 38 G HA2 -0.104 3.861 3.960 0.010 0.000 0.686 38 G HA3 -0.104 3.861 3.960 0.010 0.000 0.686 38 G C -1.194 173.661 174.900 -0.075 0.000 1.258 38 G CA -0.931 44.106 45.100 -0.106 0.000 0.846 38 G HN 0.099 nan 8.290 nan 0.000 0.647 39 I N 0.409 120.795 120.570 -0.307 0.000 2.406 39 I HA 0.586 4.762 4.170 0.010 0.000 0.290 39 I C -0.715 175.296 176.117 -0.176 0.000 0.999 39 I CA -0.666 60.567 61.300 -0.111 0.000 1.124 39 I CB 1.547 39.400 38.000 -0.245 0.000 1.289 39 I HN 0.324 nan 8.210 nan 0.000 0.441 40 F N 3.342 123.405 119.950 0.189 0.000 2.493 40 F HA 0.482 5.015 4.527 0.010 0.000 0.329 40 F C 0.232 176.144 175.800 0.186 0.000 1.126 40 F CA -0.629 57.466 58.000 0.157 0.000 0.937 40 F CB 2.141 41.235 39.000 0.156 0.000 1.146 40 F HN 0.214 nan 8.300 nan 0.000 0.442 41 T N 2.873 117.534 114.554 0.179 0.000 2.829 41 T HA 0.563 4.919 4.350 0.010 0.000 0.280 41 T C -1.218 173.533 174.700 0.084 0.000 0.999 41 T CA -0.624 61.594 62.100 0.197 0.000 0.983 41 T CB 0.797 69.725 68.868 0.100 0.000 0.968 41 T HN 0.253 nan 8.240 nan 0.000 0.446 42 Y N 0.774 121.257 120.300 0.305 0.000 2.509 42 Y HA 0.488 5.044 4.550 0.009 0.000 0.341 42 Y C 0.150 176.296 175.900 0.409 0.000 1.038 42 Y CA -1.313 56.983 58.100 0.327 0.000 1.089 42 Y CB 1.268 39.851 38.460 0.204 0.000 1.241 42 Y HN 0.472 nan 8.280 nan 0.000 0.468 43 D N 0.906 121.604 120.400 0.497 0.000 2.317 43 D HA 0.415 5.061 4.640 0.010 0.000 0.234 43 D C 0.179 176.629 176.300 0.250 0.000 1.112 43 D CA -0.116 54.108 54.000 0.372 0.000 0.840 43 D CB 1.647 42.435 40.800 -0.020 0.000 1.078 43 D HN 0.681 nan 8.370 nan 0.000 0.486 44 A N 3.929 126.903 122.820 0.256 0.000 2.251 44 A HA 0.063 4.389 4.320 0.010 0.000 0.209 44 A C 0.917 178.563 177.584 0.103 0.000 1.187 44 A CA 0.101 52.246 52.037 0.180 0.000 0.823 44 A CB -0.351 18.790 19.000 0.235 0.000 0.846 44 A HN 0.758 nan 8.150 nan 0.000 0.486 45 K N -2.426 118.004 120.400 0.050 0.000 3.071 45 K HA -0.285 4.041 4.320 0.010 0.000 0.265 45 K C -0.439 176.115 176.600 -0.076 0.000 1.060 45 K CA 0.723 56.942 56.287 -0.114 0.000 0.767 45 K CB -2.222 30.243 32.500 -0.059 0.000 1.241 45 K HN 0.586 nan 8.250 nan 0.000 0.486 46 Y N -3.334 117.055 120.300 0.149 0.000 4.907 46 Y HA -0.338 4.218 4.550 0.010 0.000 0.246 46 Y C 0.700 176.583 175.900 -0.028 0.000 0.968 46 Y CA 1.341 59.489 58.100 0.078 0.000 1.961 46 Y CB -1.905 36.597 38.460 0.071 0.000 1.487 46 Y HN 0.332 nan 8.280 nan 0.000 0.575 47 R N -0.476 120.061 120.500 0.061 0.000 2.843 47 R HA 0.689 5.035 4.340 0.010 0.000 0.232 47 R C 1.214 177.400 176.300 -0.191 0.000 1.305 47 R CA 0.134 56.208 56.100 -0.044 0.000 1.096 47 R CB 0.628 30.927 30.300 -0.000 0.000 1.455 47 R HN 0.165 nan 8.270 nan 0.000 0.520 48 T N -3.163 111.281 114.554 -0.183 0.000 3.132 48 T HA 0.051 4.407 4.350 0.010 0.000 0.274 48 T C 0.400 175.136 174.700 0.060 0.000 1.011 48 T CA -0.508 61.464 62.100 -0.213 0.000 0.899 48 T CB -0.109 68.605 68.868 -0.257 0.000 1.089 48 T HN 0.649 nan 8.240 nan 0.000 0.543 49 T N 1.606 116.180 114.554 0.033 0.000 2.869 49 T HA 0.688 5.043 4.350 0.010 0.000 0.295 49 T C -0.226 174.508 174.700 0.056 0.000 0.987 49 T CA -0.754 61.370 62.100 0.041 0.000 1.109 49 T CB 1.045 69.921 68.868 0.014 0.000 0.932 49 T HN 0.281 nan 8.240 nan 0.000 0.518 50 L N 4.084 125.319 121.223 0.021 0.000 2.341 50 L HA 0.462 4.808 4.340 0.010 0.000 0.267 50 L C -1.122 175.679 176.870 -0.116 0.000 1.009 50 L CA -2.315 52.502 54.840 -0.038 0.000 0.819 50 L CB 2.500 44.521 42.059 -0.064 0.000 1.323 50 L HN 0.537 nan 8.230 nan 0.000 0.425 51 P HA 0.161 nan 4.420 nan 0.000 0.245 51 P C 0.555 177.795 177.300 -0.100 0.000 1.206 51 P CA 0.611 63.526 63.100 -0.308 0.000 0.781 51 P CB 0.848 32.029 31.700 -0.866 0.000 0.994 52 G N 0.857 109.652 108.800 -0.009 0.000 2.508 52 G HA2 -0.108 3.858 3.960 0.010 0.000 0.220 52 G HA3 -0.108 3.858 3.960 0.010 0.000 0.220 52 G C -0.541 174.484 174.900 0.209 0.000 1.287 52 G CA -0.159 45.004 45.100 0.105 0.000 0.916 52 G HN 0.571 nan 8.290 nan 0.000 0.574 53 S N -0.623 115.219 115.700 0.238 0.000 2.509 53 S HA 0.674 5.149 4.470 0.010 0.000 0.297 53 S C -0.032 174.748 174.600 0.299 0.000 1.118 53 S CA -0.188 58.161 58.200 0.248 0.000 1.074 53 S CB 1.986 65.233 63.200 0.078 0.000 1.038 53 S HN 1.868 nan 8.310 nan 0.000 0.498 54 L N 4.016 125.365 121.223 0.210 0.000 2.540 54 L HA 0.145 4.491 4.340 0.010 0.000 0.276 54 L C 0.115 177.085 176.870 0.166 0.000 1.212 54 L CA -0.027 54.761 54.840 -0.087 0.000 0.893 54 L CB -0.080 41.940 42.059 -0.065 0.000 1.138 54 L HN 0.862 nan 8.230 nan 0.000 0.491 55 W N 6.982 128.276 121.300 -0.011 0.000 2.381 55 W HA 0.425 5.091 4.660 0.011 0.000 0.321 55 W C -0.606 175.934 176.519 0.035 0.000 1.407 55 W CA -0.292 57.080 57.345 0.045 0.000 1.274 55 W CB 0.622 30.092 29.460 0.017 0.000 1.310 55 W HN 0.745 nan 8.180 nan 0.000 0.551 56 A N 5.209 127.926 122.820 -0.171 0.000 2.342 56 A HA 0.480 4.806 4.320 0.010 0.000 0.323 56 A C -1.508 175.960 177.584 -0.194 0.000 1.125 56 A CA -0.569 51.215 52.037 -0.423 0.000 0.785 56 A CB 1.541 20.042 19.000 -0.832 0.000 1.221 56 A HN 0.615 nan 8.150 nan 0.000 0.463 57 D N 1.072 121.502 120.400 0.050 0.000 2.879 57 D HA 0.591 5.237 4.640 0.010 0.000 0.236 57 D C 0.708 177.183 176.300 0.292 0.000 1.171 57 D CA 0.163 54.235 54.000 0.120 0.000 0.868 57 D CB 1.953 42.690 40.800 -0.106 0.000 1.598 57 D HN 0.479 nan 8.370 nan 0.000 0.497 58 A N 2.777 125.737 122.820 0.234 0.000 1.968 58 A HA -0.019 4.307 4.320 0.010 0.000 0.217 58 A C 1.216 178.954 177.584 0.257 0.000 1.169 58 A CA 1.604 53.776 52.037 0.226 0.000 0.638 58 A CB -0.121 18.949 19.000 0.117 0.000 0.812 58 A HN 0.695 nan 8.150 nan 0.000 0.446 59 D N -3.937 116.506 120.400 0.072 0.000 2.503 59 D HA 0.087 4.732 4.640 0.010 0.000 0.218 59 D C 0.339 176.385 176.300 -0.422 0.000 1.183 59 D CA 0.138 54.101 54.000 -0.062 0.000 0.827 59 D CB -0.522 40.243 40.800 -0.057 0.000 1.034 59 D HN 0.122 nan 8.370 nan 0.000 0.510 60 N N 0.150 118.514 118.700 -0.559 0.000 2.850 60 N HA -0.158 4.588 4.740 0.010 0.000 0.249 60 N C -1.154 174.201 175.510 -0.259 0.000 1.060 60 N CA 0.740 53.449 53.050 -0.569 0.000 0.825 60 N CB -0.743 37.110 38.487 -1.057 0.000 1.132 60 N HN 0.354 nan 8.380 nan 0.000 0.564 61 Q N -0.219 119.358 119.800 -0.371 0.000 2.331 61 Q HA 0.402 4.748 4.340 0.010 0.000 0.267 61 Q C -0.528 175.284 176.000 -0.313 0.000 1.006 61 Q CA -0.171 55.584 55.803 -0.079 0.000 0.818 61 Q CB 0.574 29.400 28.738 0.148 0.000 1.276 61 Q HN 0.255 nan 8.270 nan 0.000 0.450 62 F N 1.794 121.650 119.950 -0.157 0.000 2.530 62 F HA 0.326 4.859 4.527 0.010 0.000 0.318 62 F C 0.279 175.874 175.800 -0.342 0.000 1.356 62 F CA -0.338 57.548 58.000 -0.190 0.000 1.135 62 F CB 0.174 39.008 39.000 -0.275 0.000 1.315 62 F HN 0.452 nan 8.300 nan 0.000 0.549 63 F N 0.451 120.457 119.950 0.093 0.000 2.678 63 F HA 0.428 4.960 4.527 0.010 0.000 0.305 63 F C 1.456 177.306 175.800 0.084 0.000 1.090 63 F CA -0.433 57.609 58.000 0.071 0.000 1.272 63 F CB -0.162 38.858 39.000 0.033 0.000 1.060 63 F HN 0.168 nan 8.300 nan 0.000 0.576 64 A N -0.115 122.852 122.820 0.245 0.000 2.386 64 A HA 0.305 4.631 4.320 0.010 0.000 0.248 64 A C 1.511 179.231 177.584 0.227 0.000 1.082 64 A CA 0.125 52.297 52.037 0.226 0.000 0.789 64 A CB 0.261 19.403 19.000 0.237 0.000 1.025 64 A HN 0.247 nan 8.150 nan 0.000 0.490 65 S N -0.093 115.737 115.700 0.217 0.000 2.383 65 S HA -0.210 4.266 4.470 0.010 0.000 0.229 65 S C 1.632 176.401 174.600 0.281 0.000 1.030 65 S CA 1.995 60.321 58.200 0.210 0.000 1.002 65 S CB -0.590 62.727 63.200 0.195 0.000 0.829 65 S HN 0.762 nan 8.310 nan 0.000 0.467 66 Y N 2.447 122.887 120.300 0.232 0.000 2.403 66 Y HA -0.130 4.426 4.550 0.010 0.000 0.291 66 Y C 1.425 177.617 175.900 0.487 0.000 1.143 66 Y CA 1.186 59.487 58.100 0.335 0.000 1.257 66 Y CB -0.173 38.415 38.460 0.213 0.000 0.984 66 Y HN 0.182 nan 8.280 nan 0.000 0.550 67 D N -0.513 120.124 120.400 0.395 0.000 2.323 67 D HA -0.002 4.644 4.640 0.010 0.000 0.209 67 D C 2.200 178.436 176.300 -0.105 0.000 0.973 67 D CA 0.908 55.040 54.000 0.221 0.000 0.874 67 D CB -0.295 40.675 40.800 0.284 0.000 0.930 67 D HN 0.441 nan 8.370 nan 0.000 0.521 68 A N 1.955 124.755 122.820 -0.034 0.000 1.883 68 A HA -0.120 4.206 4.320 0.010 0.000 0.217 68 A C -0.207 177.243 177.584 -0.222 0.000 1.186 68 A CA 1.286 53.253 52.037 -0.116 0.000 0.624 68 A CB -1.471 17.510 19.000 -0.032 0.000 0.822 68 A HN 0.167 nan 8.150 nan 0.000 0.444 69 P HA -0.080 nan 4.420 nan 0.000 0.220 69 P C 1.585 178.629 177.300 -0.426 0.000 1.148 69 P CA 1.747 64.648 63.100 -0.331 0.000 0.803 69 P CB -0.075 31.369 31.700 -0.425 0.000 0.782 70 A N -0.624 121.850 122.820 -0.577 0.000 1.897 70 A HA -0.114 4.212 4.320 0.010 0.000 0.215 70 A C 2.306 179.542 177.584 -0.580 0.000 1.181 70 A CA 1.456 53.062 52.037 -0.719 0.000 0.620 70 A CB -1.632 16.444 19.000 -1.539 0.000 0.821 70 A HN -0.001 nan 8.150 nan 0.000 0.443 71 V N 0.759 120.335 119.914 -0.564 0.000 2.282 71 V HA -0.282 3.843 4.120 0.010 0.000 0.249 71 V C 2.175 178.047 176.094 -0.370 0.000 1.057 71 V CA 2.501 64.513 62.300 -0.480 0.000 1.032 71 V CB -0.732 30.834 31.823 -0.430 0.000 0.645 71 V HN 0.500 nan 8.190 nan 0.000 0.447 72 D N -0.236 119.943 120.400 -0.368 0.000 2.162 72 D HA -0.004 4.642 4.640 0.010 0.000 0.203 72 D C 2.224 178.356 176.300 -0.281 0.000 0.967 72 D CA 1.380 55.132 54.000 -0.414 0.000 0.840 72 D CB -0.293 40.361 40.800 -0.243 0.000 0.972 72 D HN 0.406 nan 8.370 nan 0.000 0.482 73 A N 0.339 122.991 122.820 -0.280 0.000 1.908 73 A HA -0.255 4.071 4.320 0.010 0.000 0.218 73 A C 2.053 179.614 177.584 -0.039 0.000 1.181 73 A CA 1.901 53.798 52.037 -0.232 0.000 0.627 73 A CB -0.826 18.007 19.000 -0.278 0.000 0.818 73 A HN 0.275 nan 8.150 nan 0.000 0.445 74 H N -2.569 116.386 119.070 -0.190 0.000 2.326 74 H HA -0.120 4.442 4.556 0.010 0.000 0.301 74 H C 1.850 177.109 175.328 -0.115 0.000 1.081 74 H CA 2.080 58.039 56.048 -0.149 0.000 1.334 74 H CB -0.395 29.213 29.762 -0.256 0.000 1.385 74 H HN 0.564 nan 8.280 nan 0.000 0.504 75 Y N -0.525 119.624 120.300 -0.252 0.000 2.200 75 Y HA -0.250 4.306 4.550 0.010 0.000 0.290 75 Y C 1.567 177.357 175.900 -0.183 0.000 1.137 75 Y CA 1.560 59.476 58.100 -0.306 0.000 1.163 75 Y CB -0.331 37.853 38.460 -0.459 0.000 0.988 75 Y HN 0.219 nan 8.280 nan 0.000 0.518 76 Y N -0.480 119.866 120.300 0.077 0.000 2.373 76 Y HA 0.008 4.564 4.550 0.009 0.000 0.293 76 Y C 2.511 178.421 175.900 0.017 0.000 1.129 76 Y CA 0.368 58.495 58.100 0.046 0.000 1.226 76 Y CB -1.256 37.246 38.460 0.071 0.000 1.000 76 Y HN 0.237 nan 8.280 nan 0.000 0.549 77 A N 0.167 123.070 122.820 0.137 0.000 1.933 77 A HA -0.109 4.217 4.320 0.010 0.000 0.218 77 A C 2.647 180.269 177.584 0.065 0.000 1.175 77 A CA 1.780 53.893 52.037 0.127 0.000 0.628 77 A CB -1.356 17.711 19.000 0.112 0.000 0.814 77 A HN 0.441 nan 8.150 nan 0.000 0.444 78 G N -0.544 108.195 108.800 -0.102 0.000 2.418 78 G HA2 -0.103 3.863 3.960 0.010 0.000 0.217 78 G HA3 -0.103 3.863 3.960 0.010 0.000 0.217 78 G C 1.499 176.393 174.900 -0.010 0.000 1.158 78 G CA 1.205 46.226 45.100 -0.131 0.000 0.771 78 G HN 0.319 nan 8.290 nan 0.000 0.545 79 V N 1.100 120.982 119.914 -0.053 0.000 2.332 79 V HA -0.196 3.930 4.120 0.010 0.000 0.248 79 V C 3.147 179.356 176.094 0.190 0.000 1.055 79 V CA 2.364 64.724 62.300 0.099 0.000 1.038 79 V CB -0.952 30.969 31.823 0.165 0.000 0.651 79 V HN 0.390 nan 8.190 nan 0.000 0.450 80 T N -1.076 113.591 114.554 0.188 0.000 2.777 80 T HA -0.215 4.141 4.350 0.010 0.000 0.266 80 T C 1.719 176.589 174.700 0.284 0.000 1.040 80 T CA 1.877 64.108 62.100 0.219 0.000 1.141 80 T CB -0.399 68.617 68.868 0.246 0.000 0.868 80 T HN 0.564 nan 8.240 nan 0.000 0.444 81 Y N 2.444 122.832 120.300 0.146 0.000 2.081 81 Y HA -0.270 4.287 4.550 0.011 0.000 0.280 81 Y C 2.081 178.022 175.900 0.070 0.000 1.163 81 Y CA 1.847 60.012 58.100 0.108 0.000 1.135 81 Y CB -0.397 38.084 38.460 0.034 0.000 0.970 81 Y HN 0.131 nan 8.280 nan 0.000 0.498 82 D N -1.059 119.468 120.400 0.212 0.000 2.117 82 D HA -0.232 4.413 4.640 0.010 0.000 0.197 82 D C 1.904 178.117 176.300 -0.145 0.000 0.987 82 D CA 1.681 55.745 54.000 0.107 0.000 0.829 82 D CB -0.846 40.093 40.800 0.231 0.000 0.961 82 D HN 0.541 nan 8.370 nan 0.000 0.460 83 Y N 0.298 120.349 120.300 -0.415 0.000 2.097 83 Y HA -0.320 4.235 4.550 0.009 0.000 0.282 83 Y C 2.078 177.644 175.900 -0.556 0.000 1.152 83 Y CA 1.627 59.208 58.100 -0.865 0.000 1.136 83 Y CB -0.666 37.302 38.460 -0.819 0.000 0.975 83 Y HN -0.038 nan 8.280 nan 0.000 0.498 84 Y N 0.677 120.771 120.300 -0.342 0.000 2.293 84 Y HA -0.173 4.384 4.550 0.011 0.000 0.291 84 Y C 2.649 178.256 175.900 -0.488 0.000 1.137 84 Y CA 1.955 59.798 58.100 -0.427 0.000 1.202 84 Y CB -0.477 37.833 38.460 -0.250 0.000 0.990 84 Y HN 0.160 nan 8.280 nan 0.000 0.537 85 K N 0.034 120.226 120.400 -0.347 0.000 2.001 85 K HA -0.156 4.170 4.320 0.010 0.000 0.208 85 K C 1.670 178.100 176.600 -0.283 0.000 1.048 85 K CA 1.672 57.756 56.287 -0.337 0.000 0.932 85 K CB -0.061 32.211 32.500 -0.381 0.000 0.715 85 K HN 0.173 nan 8.250 nan 0.000 0.437 86 N N 0.090 118.616 118.700 -0.290 0.000 2.300 86 N HA -0.085 4.661 4.740 0.010 0.000 0.179 86 N C 1.668 176.969 175.510 -0.347 0.000 1.016 86 N CA 0.991 53.905 53.050 -0.228 0.000 0.876 86 N CB 0.117 38.541 38.487 -0.106 0.000 0.979 86 N HN 0.041 nan 8.380 nan 0.000 0.432 87 V N -0.065 119.472 119.914 -0.627 0.000 2.685 87 V HA -0.002 4.124 4.120 0.010 0.000 0.244 87 V C 1.062 176.577 176.094 -0.964 0.000 1.054 87 V CA 1.021 62.812 62.300 -0.848 0.000 1.076 87 V CB -0.166 30.888 31.823 -1.282 0.000 0.725 87 V HN 0.349 nan 8.190 nan 0.000 0.467 88 H N -0.916 117.800 119.070 -0.590 0.000 3.058 88 H HA 0.262 4.825 4.556 0.011 0.000 0.266 88 H C 0.854 175.933 175.328 -0.414 0.000 1.135 88 H CA 0.124 55.792 56.048 -0.632 0.000 1.174 88 H CB 0.202 29.246 29.762 -1.197 0.000 1.581 88 H HN 0.410 nan 8.280 nan 0.000 0.553 89 N N 1.618 120.174 118.700 -0.241 0.000 2.721 89 N HA -0.223 4.523 4.740 0.010 0.000 0.249 89 N C -0.179 175.255 175.510 -0.126 0.000 1.072 89 N CA 0.332 53.288 53.050 -0.156 0.000 0.710 89 N CB -0.810 37.616 38.487 -0.102 0.000 0.993 89 N HN 0.398 nan 8.380 nan 0.000 0.547 90 R N 0.646 121.052 120.500 -0.156 0.000 2.338 90 R HA 0.420 4.765 4.340 0.010 0.000 0.317 90 R C -0.465 175.700 176.300 -0.224 0.000 0.968 90 R CA -0.673 55.350 56.100 -0.128 0.000 0.849 90 R CB 0.595 30.853 30.300 -0.070 0.000 1.128 90 R HN 0.221 nan 8.270 nan 0.000 0.448 91 L N 4.432 125.533 121.223 -0.203 0.000 2.270 91 L HA 0.223 4.568 4.340 0.010 0.000 0.286 91 L C 0.505 177.242 176.870 -0.221 0.000 1.059 91 L CA -0.047 54.658 54.840 -0.225 0.000 0.839 91 L CB 0.961 42.962 42.059 -0.097 0.000 1.221 91 L HN 0.970 nan 8.230 nan 0.000 0.431 92 S N 1.940 117.475 115.700 -0.275 0.000 3.460 92 S HA -0.300 4.175 4.470 0.010 0.000 0.637 92 S C 0.884 175.287 174.600 -0.328 0.000 2.505 92 S CA 1.223 59.320 58.200 -0.173 0.000 2.686 92 S CB -0.356 62.761 63.200 -0.139 0.000 0.330 92 S HN 0.716 nan 8.310 nan 0.000 1.795 93 Y N 0.823 120.971 120.300 -0.254 0.000 2.439 93 Y HA 0.189 4.745 4.550 0.009 0.000 0.292 93 Y C 1.786 177.408 175.900 -0.462 0.000 1.130 93 Y CA 1.183 59.046 58.100 -0.395 0.000 1.254 93 Y CB -0.513 37.714 38.460 -0.389 0.000 1.000 93 Y HN 0.600 nan 8.280 nan 0.000 0.554 94 D N -0.531 119.395 120.400 -0.789 0.000 2.349 94 D HA 0.145 4.791 4.640 0.010 0.000 0.214 94 D C 1.810 177.883 176.300 -0.378 0.000 1.063 94 D CA 0.417 53.952 54.000 -0.775 0.000 0.847 94 D CB -0.118 40.023 40.800 -1.098 0.000 0.933 94 D HN 0.487 nan 8.370 nan 0.000 0.513 95 G N 1.162 109.780 108.800 -0.303 0.000 2.168 95 G HA2 -0.365 3.601 3.960 0.010 0.000 0.263 95 G HA3 -0.365 3.601 3.960 0.010 0.000 0.263 95 G C 0.614 175.419 174.900 -0.160 0.000 0.977 95 G CA 0.464 45.453 45.100 -0.185 0.000 0.659 95 G HN 0.539 nan 8.290 nan 0.000 0.533 96 N N 0.429 119.007 118.700 -0.203 0.000 2.377 96 N HA 0.183 4.929 4.740 0.010 0.000 0.259 96 N C 0.777 176.211 175.510 -0.127 0.000 1.332 96 N CA 0.135 53.104 53.050 -0.135 0.000 0.877 96 N CB -0.151 38.267 38.487 -0.115 0.000 1.299 96 N HN 0.178 nan 8.380 nan 0.000 0.501 97 N N -0.076 118.544 118.700 -0.133 0.000 2.754 97 N HA -0.174 4.571 4.740 0.010 0.000 0.248 97 N C -0.591 174.854 175.510 -0.108 0.000 1.093 97 N CA 0.882 53.902 53.050 -0.050 0.000 0.699 97 N CB -1.572 36.928 38.487 0.021 0.000 1.016 97 N HN 0.523 nan 8.380 nan 0.000 0.552 98 A N -0.072 122.572 122.820 -0.294 0.000 2.561 98 A HA 0.476 4.801 4.320 0.010 0.000 0.234 98 A C 1.100 178.618 177.584 -0.110 0.000 1.055 98 A CA 0.536 52.395 52.037 -0.296 0.000 0.756 98 A CB 0.233 18.824 19.000 -0.682 0.000 0.986 98 A HN 0.651 nan 8.150 nan 0.000 0.505 99 A N 2.184 125.045 122.820 0.069 0.000 2.511 99 A HA 0.453 4.779 4.320 0.010 0.000 0.242 99 A C 0.126 177.935 177.584 0.375 0.000 1.069 99 A CA 0.066 52.251 52.037 0.245 0.000 0.763 99 A CB -0.241 18.910 19.000 0.252 0.000 1.001 99 A HN 0.731 nan 8.150 nan 0.000 0.498 100 I N 2.941 123.767 120.570 0.426 0.000 2.321 100 I HA 0.299 4.474 4.170 0.010 0.000 0.291 100 I C 0.418 176.826 176.117 0.485 0.000 0.998 100 I CA -0.012 61.587 61.300 0.498 0.000 1.227 100 I CB 0.978 39.217 38.000 0.399 0.000 1.368 100 I HN 0.655 nan 8.210 nan 0.000 0.466 101 R N 4.493 125.255 120.500 0.437 0.000 2.514 101 R HA 0.686 5.031 4.340 0.010 0.000 0.301 101 R C -1.011 175.487 176.300 0.329 0.000 0.962 101 R CA -0.675 55.680 56.100 0.425 0.000 0.882 101 R CB 2.198 32.649 30.300 0.251 0.000 1.143 101 R HN 0.505 nan 8.270 nan 0.000 0.452 102 S N 0.641 116.585 115.700 0.408 0.000 2.536 102 S HA 0.446 4.922 4.470 0.010 0.000 0.287 102 S C -0.866 173.952 174.600 0.364 0.000 1.101 102 S CA -0.740 57.660 58.200 0.334 0.000 0.950 102 S CB 2.212 65.659 63.200 0.411 0.000 1.056 102 S HN 0.458 nan 8.310 nan 0.000 0.481 103 S N 1.721 117.547 115.700 0.211 0.000 2.482 103 S HA 0.759 5.235 4.470 0.010 0.000 0.303 103 S C -0.032 174.715 174.600 0.246 0.000 1.091 103 S CA -0.741 57.600 58.200 0.236 0.000 1.057 103 S CB 1.403 64.663 63.200 0.100 0.000 1.031 103 S HN 0.687 nan 8.310 nan 0.000 0.485 104 V N 0.068 120.132 119.914 0.250 0.000 3.204 104 V HA 0.663 4.788 4.120 0.010 0.000 0.316 104 V C -0.029 176.156 176.094 0.152 0.000 1.160 104 V CA -0.833 61.546 62.300 0.132 0.000 1.044 104 V CB 0.717 32.472 31.823 -0.114 0.000 1.136 104 V HN 0.984 nan 8.190 nan 0.000 0.455 105 H N -1.439 117.731 119.070 0.167 0.000 2.713 105 H HA -0.217 4.345 4.556 0.010 0.000 0.311 105 H C -0.522 174.937 175.328 0.218 0.000 1.175 105 H CA 1.211 57.341 56.048 0.137 0.000 1.143 105 H CB -1.598 28.087 29.762 -0.128 0.000 1.434 105 H HN 0.913 nan 8.280 nan 0.000 0.418 106 Y N 1.129 121.544 120.300 0.191 0.000 2.436 106 Y HA 0.322 4.878 4.550 0.010 0.000 0.336 106 Y C 1.096 177.065 175.900 0.116 0.000 1.049 106 Y CA 1.150 59.308 58.100 0.097 0.000 1.294 106 Y CB 0.609 39.057 38.460 -0.021 0.000 1.179 106 Y HN 0.527 nan 8.280 nan 0.000 0.520 107 S N 3.506 118.974 115.700 -0.387 0.000 3.443 107 S HA -0.252 4.224 4.470 0.010 0.000 0.635 107 S C -0.969 173.684 174.600 0.089 0.000 2.555 107 S CA 0.722 58.751 58.200 -0.285 0.000 2.778 107 S CB -0.608 62.258 63.200 -0.557 0.000 0.331 107 S HN 0.875 nan 8.310 nan 0.000 1.765 108 Q N 0.242 120.092 119.800 0.083 0.000 2.330 108 Q HA 0.512 4.857 4.340 0.010 0.000 0.269 108 Q C 0.670 176.758 176.000 0.147 0.000 1.022 108 Q CA -0.064 55.792 55.803 0.088 0.000 0.796 108 Q CB 1.532 30.267 28.738 -0.004 0.000 1.271 108 Q HN 1.736 nan 8.270 nan 0.000 0.450 109 G N 1.936 110.829 108.800 0.155 0.000 2.258 109 G HA2 -0.339 3.627 3.960 0.010 0.000 0.274 109 G HA3 -0.339 3.627 3.960 0.010 0.000 0.274 109 G C -0.558 174.479 174.900 0.229 0.000 1.021 109 G CA 0.355 45.553 45.100 0.163 0.000 0.798 109 G HN 0.627 nan 8.290 nan 0.000 0.507 110 Y N 1.189 121.580 120.300 0.152 0.000 2.436 110 Y HA 0.435 4.991 4.550 0.009 0.000 0.343 110 Y C 0.597 176.592 175.900 0.157 0.000 1.008 110 Y CA -1.198 57.005 58.100 0.172 0.000 1.241 110 Y CB 0.554 39.162 38.460 0.248 0.000 1.153 110 Y HN 0.118 nan 8.280 nan 0.000 0.521 111 N N 5.707 124.246 118.700 -0.269 0.000 3.052 111 N HA 0.068 4.813 4.740 0.010 0.000 0.302 111 N C -0.979 174.270 175.510 -0.435 0.000 1.332 111 N CA 0.066 53.038 53.050 -0.129 0.000 1.129 111 N CB -0.499 38.094 38.487 0.177 0.000 1.436 111 N HN 0.670 nan 8.380 nan 0.000 0.536 112 N N -0.441 117.940 118.700 -0.532 0.000 3.185 112 N HA 0.621 5.367 4.740 0.010 0.000 0.238 112 N C -2.038 173.468 175.510 -0.006 0.000 1.451 112 N CA -0.569 52.262 53.050 -0.365 0.000 0.888 112 N CB 1.199 39.467 38.487 -0.365 0.000 1.413 112 N HN 0.056 nan 8.380 nan 0.000 0.511 113 A N 0.334 123.194 122.820 0.068 0.000 2.539 113 A HA 0.860 5.186 4.320 0.010 0.000 0.296 113 A C -1.712 175.975 177.584 0.172 0.000 1.073 113 A CA -0.491 51.564 52.037 0.029 0.000 0.700 113 A CB 0.643 19.609 19.000 -0.057 0.000 1.296 113 A HN 0.832 nan 8.150 nan 0.000 0.405 114 F N -1.873 117.974 119.950 -0.171 0.000 2.773 114 F HA 0.716 5.248 4.527 0.010 0.000 0.314 114 F C -1.294 174.470 175.800 -0.060 0.000 1.160 114 F CA -1.428 56.532 58.000 -0.067 0.000 0.920 114 F CB 1.017 39.964 39.000 -0.088 0.000 1.323 114 F HN 0.787 nan 8.300 nan 0.000 0.457 115 W N 4.489 125.802 121.300 0.023 0.000 2.391 115 W HA 0.335 5.002 4.660 0.011 0.000 0.311 115 W C -0.591 175.947 176.519 0.032 0.000 1.087 115 W CA -0.619 56.685 57.345 -0.067 0.000 1.209 115 W CB 1.803 31.244 29.460 -0.031 0.000 1.273 115 W HN 0.828 nan 8.180 nan 0.000 0.482 116 N N 3.943 122.272 118.700 -0.619 0.000 2.251 116 N HA 0.146 4.892 4.740 0.010 0.000 0.217 116 N C 1.049 176.267 175.510 -0.487 0.000 1.124 116 N CA 0.439 53.301 53.050 -0.313 0.000 0.843 116 N CB 0.292 38.675 38.487 -0.174 0.000 1.024 116 N HN 0.788 nan 8.380 nan 0.000 0.501 117 G N -1.054 107.248 108.800 -0.830 0.000 2.234 117 G HA2 -0.270 3.696 3.960 0.010 0.000 0.235 117 G HA3 -0.270 3.696 3.960 0.010 0.000 0.235 117 G C 0.750 175.410 174.900 -0.400 0.000 0.997 117 G CA 0.373 45.279 45.100 -0.323 0.000 0.623 117 G HN 0.437 nan 8.290 nan 0.000 0.514 118 S N -0.542 114.585 115.700 -0.955 0.000 2.648 118 S HA 0.353 4.829 4.470 0.010 0.000 0.270 118 S C 0.278 174.324 174.600 -0.923 0.000 1.082 118 S CA 0.977 58.813 58.200 -0.606 0.000 1.116 118 S CB 0.848 63.856 63.200 -0.319 0.000 1.040 118 S HN 1.223 nan 8.310 nan 0.000 0.572 119 Q N -0.214 118.709 119.800 -1.461 0.000 2.687 119 Q HA 0.612 4.958 4.340 0.010 0.000 0.295 119 Q C -1.578 173.991 176.000 -0.718 0.000 0.920 119 Q CA -0.890 54.417 55.803 -0.827 0.000 0.766 119 Q CB 0.896 29.388 28.738 -0.410 0.000 1.467 119 Q HN 0.074 nan 8.270 nan 0.000 0.415 120 M N 1.225 120.718 119.600 -0.179 0.000 2.314 120 M HA 0.602 5.088 4.480 0.010 0.000 0.342 120 M C -1.096 174.895 176.300 -0.514 0.000 1.171 120 M CA -0.805 54.360 55.300 -0.225 0.000 1.098 120 M CB 1.877 34.484 32.600 0.012 0.000 1.559 120 M HN 0.497 nan 8.290 nan 0.000 0.459 121 V N 2.884 122.229 119.914 -0.948 0.000 2.623 121 V HA 0.437 4.562 4.120 0.010 0.000 0.304 121 V C -1.599 173.914 176.094 -0.967 0.000 1.054 121 V CA -0.809 60.878 62.300 -1.022 0.000 0.882 121 V CB 1.675 32.428 31.823 -1.783 0.000 1.002 121 V HN 0.650 nan 8.190 nan 0.000 0.424 122 Y N 1.948 122.123 120.300 -0.207 0.000 2.350 122 Y HA 0.723 5.278 4.550 0.009 0.000 0.338 122 Y C 0.858 176.839 175.900 0.135 0.000 0.961 122 Y CA -0.468 57.611 58.100 -0.035 0.000 1.100 122 Y CB 2.179 40.621 38.460 -0.029 0.000 1.179 122 Y HN 0.769 nan 8.280 nan 0.000 0.454 123 G N 1.030 110.089 108.800 0.432 0.000 2.599 123 G HA2 0.109 4.074 3.960 0.010 0.000 0.264 123 G HA3 0.109 4.074 3.960 0.010 0.000 0.264 123 G C 0.085 175.170 174.900 0.308 0.000 1.200 123 G CA -0.445 44.967 45.100 0.520 0.000 0.896 123 G HN 0.678 nan 8.290 nan 0.000 0.536 124 D N -0.316 120.273 120.400 0.315 0.000 2.350 124 D HA 0.231 4.877 4.640 0.010 0.000 0.213 124 D C 1.600 178.030 176.300 0.217 0.000 1.031 124 D CA 1.246 55.394 54.000 0.247 0.000 0.861 124 D CB 0.224 41.227 40.800 0.338 0.000 0.926 124 D HN 0.908 nan 8.370 nan 0.000 0.520 125 G N 2.043 110.974 108.800 0.219 0.000 2.814 125 G HA2 -0.216 3.749 3.960 0.010 0.000 0.677 125 G HA3 -0.216 3.749 3.960 0.010 0.000 0.677 125 G C 0.038 175.053 174.900 0.191 0.000 1.429 125 G CA 0.007 45.243 45.100 0.226 0.000 0.868 125 G HN 0.193 nan 8.290 nan 0.000 0.553 126 D N -0.782 119.717 120.400 0.165 0.000 2.363 126 D HA 0.417 5.062 4.640 0.010 0.000 0.214 126 D C 1.836 178.185 176.300 0.081 0.000 1.093 126 D CA 1.057 55.123 54.000 0.109 0.000 0.837 126 D CB -0.014 40.835 40.800 0.082 0.000 0.948 126 D HN 2.167 nan 8.370 nan 0.000 0.507 127 G N -1.061 107.796 108.800 0.094 0.000 2.234 127 G HA2 -0.400 3.566 3.960 0.010 0.000 0.260 127 G HA3 -0.400 3.566 3.960 0.010 0.000 0.260 127 G C 1.093 176.001 174.900 0.014 0.000 0.987 127 G CA 1.137 46.274 45.100 0.061 0.000 0.625 127 G HN 0.801 nan 8.290 nan 0.000 0.532 128 Q N -1.364 118.434 119.800 -0.005 0.000 2.385 128 Q HA 0.403 4.749 4.340 0.010 0.000 0.195 128 Q C 2.535 178.439 176.000 -0.160 0.000 0.977 128 Q CA 1.998 57.762 55.803 -0.064 0.000 0.856 128 Q CB -0.721 27.989 28.738 -0.047 0.000 0.986 128 Q HN 0.649 nan 8.270 nan 0.000 0.558 129 T N -0.176 114.286 114.554 -0.154 0.000 2.896 129 T HA 0.296 4.652 4.350 0.010 0.000 0.263 129 T C -0.466 173.921 174.700 -0.521 0.000 1.050 129 T CA 0.864 62.751 62.100 -0.356 0.000 1.140 129 T CB -0.107 68.671 68.868 -0.149 0.000 0.877 129 T HN 0.324 nan 8.240 nan 0.000 0.457 130 F N -0.367 119.551 119.950 -0.053 0.000 2.626 130 F HA 0.548 5.081 4.527 0.009 0.000 0.311 130 F C -0.255 175.560 175.800 0.026 0.000 1.088 130 F CA -1.899 56.108 58.000 0.012 0.000 0.949 130 F CB 1.433 40.475 39.000 0.070 0.000 1.322 130 F HN -0.068 nan 8.300 nan 0.000 0.461 131 I N -0.614 120.121 120.570 0.274 0.000 3.062 131 I HA 0.685 4.861 4.170 0.010 0.000 0.316 131 I C -2.704 173.526 176.117 0.189 0.000 1.041 131 I CA -2.881 58.531 61.300 0.187 0.000 1.069 131 I CB 1.271 39.346 38.000 0.125 0.000 1.300 131 I HN 0.227 nan 8.210 nan 0.000 0.518 132 P HA 0.039 nan 4.420 nan 0.000 0.260 132 P C 0.162 177.499 177.300 0.062 0.000 1.185 132 P CA 0.242 63.393 63.100 0.085 0.000 0.763 132 P CB 0.427 32.139 31.700 0.021 0.000 0.776 133 L N 3.113 124.375 121.223 0.066 0.000 2.376 133 L HA -0.129 4.217 4.340 0.010 0.000 0.219 133 L C 2.131 179.025 176.870 0.040 0.000 1.133 133 L CA 1.577 56.454 54.840 0.061 0.000 0.816 133 L CB -0.921 41.138 42.059 -0.001 0.000 0.933 133 L HN 0.360 nan 8.230 nan 0.000 0.449 134 S N -1.109 114.495 115.700 -0.160 0.000 2.547 134 S HA -0.062 4.414 4.470 0.010 0.000 0.235 134 S C 2.023 176.594 174.600 -0.049 0.000 0.980 134 S CA 0.612 58.575 58.200 -0.394 0.000 0.941 134 S CB -0.824 61.913 63.200 -0.772 0.000 0.763 134 S HN 0.406 nan 8.310 nan 0.000 0.532 135 G N 1.118 109.928 108.800 0.017 0.000 2.559 135 G HA2 0.311 4.277 3.960 0.010 0.000 0.216 135 G HA3 0.311 4.277 3.960 0.010 0.000 0.216 135 G C 0.514 175.479 174.900 0.108 0.000 1.126 135 G CA 0.225 45.393 45.100 0.112 0.000 0.778 135 G HN 0.713 nan 8.290 nan 0.000 0.543 136 G N -0.226 108.592 108.800 0.030 0.000 2.384 136 G HA2 0.441 4.407 3.960 0.010 0.000 0.316 136 G HA3 0.441 4.407 3.960 0.010 0.000 0.316 136 G C 0.647 175.418 174.900 -0.214 0.000 1.160 136 G CA -0.691 44.368 45.100 -0.069 0.000 0.936 136 G HN 0.129 nan 8.290 nan 0.000 0.455 137 I N 1.869 122.129 120.570 -0.516 0.000 2.361 137 I HA -0.142 4.033 4.170 0.010 0.000 0.251 137 I C 2.188 178.161 176.117 -0.240 0.000 1.133 137 I CA 1.700 62.599 61.300 -0.669 0.000 1.413 137 I CB 0.212 37.670 38.000 -0.904 0.000 1.073 137 I HN 0.587 nan 8.210 nan 0.000 0.424 138 D N 0.318 120.619 120.400 -0.165 0.000 2.144 138 D HA -0.167 4.478 4.640 0.010 0.000 0.200 138 D C 2.092 178.417 176.300 0.042 0.000 0.978 138 D CA 1.238 55.201 54.000 -0.062 0.000 0.833 138 D CB -0.977 39.783 40.800 -0.067 0.000 0.961 138 D HN 0.292 nan 8.370 nan 0.000 0.470 139 V N 0.730 120.667 119.914 0.039 0.000 2.307 139 V HA -0.216 3.909 4.120 0.010 0.000 0.245 139 V C 2.828 179.062 176.094 0.233 0.000 1.045 139 V CA 1.285 63.652 62.300 0.112 0.000 1.024 139 V CB -0.459 31.425 31.823 0.101 0.000 0.651 139 V HN 0.125 nan 8.190 nan 0.000 0.449 140 V N 0.465 120.512 119.914 0.222 0.000 2.255 140 V HA -0.308 3.818 4.120 0.010 0.000 0.247 140 V C 2.721 178.973 176.094 0.263 0.000 1.051 140 V CA 2.320 64.813 62.300 0.323 0.000 1.018 140 V CB -1.200 30.776 31.823 0.256 0.000 0.641 140 V HN 0.571 nan 8.190 nan 0.000 0.445 141 A N -0.938 121.986 122.820 0.172 0.000 1.969 141 A HA -0.281 4.045 4.320 0.010 0.000 0.218 141 A C 2.056 179.746 177.584 0.177 0.000 1.169 141 A CA 2.104 54.236 52.037 0.159 0.000 0.635 141 A CB -0.883 18.152 19.000 0.058 0.000 0.810 141 A HN 0.802 nan 8.150 nan 0.000 0.445 142 H N -0.103 119.015 119.070 0.079 0.000 2.289 142 H HA -0.152 4.410 4.556 0.010 0.000 0.296 142 H C 1.968 177.312 175.328 0.027 0.000 1.091 142 H CA 2.068 58.142 56.048 0.044 0.000 1.274 142 H CB 0.134 29.944 29.762 0.080 0.000 1.364 142 H HN 0.403 nan 8.280 nan 0.000 0.490 143 E N 0.282 120.694 120.200 0.353 0.000 2.072 143 E HA -0.132 4.224 4.350 0.010 0.000 0.191 143 E C 2.383 179.070 176.600 0.144 0.000 0.985 143 E CA 0.708 57.314 56.400 0.344 0.000 0.801 143 E CB -0.544 29.321 29.700 0.276 0.000 0.750 143 E HN 0.427 nan 8.360 nan 0.000 0.452 144 L N 1.288 122.578 121.223 0.111 0.000 2.201 144 L HA -0.087 4.259 4.340 0.010 0.000 0.212 144 L C 2.059 178.819 176.870 -0.184 0.000 1.105 144 L CA 1.541 56.354 54.840 -0.044 0.000 0.775 144 L CB -0.587 41.538 42.059 0.109 0.000 0.913 144 L HN 0.029 nan 8.230 nan 0.000 0.440 145 T N -1.695 112.814 114.554 -0.075 0.000 2.915 145 T HA -0.148 4.208 4.350 0.010 0.000 0.269 145 T C 1.686 176.236 174.700 -0.250 0.000 1.071 145 T CA 1.073 63.104 62.100 -0.115 0.000 1.132 145 T CB -0.393 68.490 68.868 0.026 0.000 0.878 145 T HN 0.431 nan 8.240 nan 0.000 0.479 146 H N 1.066 120.001 119.070 -0.224 0.000 2.387 146 H HA 0.065 4.627 4.556 0.010 0.000 0.299 146 H C 2.549 177.557 175.328 -0.533 0.000 1.099 146 H CA 1.370 57.258 56.048 -0.268 0.000 1.315 146 H CB -0.431 29.243 29.762 -0.146 0.000 1.380 146 H HN 0.417 nan 8.280 nan 0.000 0.513 147 A N 0.483 122.777 122.820 -0.877 0.000 1.898 147 A HA -0.078 4.248 4.320 0.010 0.000 0.216 147 A C 2.849 180.227 177.584 -0.343 0.000 1.181 147 A CA 1.297 52.621 52.037 -1.188 0.000 0.620 147 A CB -0.742 16.878 19.000 -2.299 0.000 0.819 147 A HN 0.201 nan 8.150 nan 0.000 0.442 148 V N -0.165 119.568 119.914 -0.302 0.000 2.287 148 V HA -0.260 3.866 4.120 0.010 0.000 0.248 148 V C 2.753 178.797 176.094 -0.083 0.000 1.053 148 V CA 2.574 64.763 62.300 -0.185 0.000 1.027 148 V CB -1.363 30.241 31.823 -0.364 0.000 0.646 148 V HN 0.593 nan 8.190 nan 0.000 0.447 149 T N -0.314 114.189 114.554 -0.085 0.000 2.684 149 T HA -0.212 4.144 4.350 0.010 0.000 0.267 149 T C 1.633 176.332 174.700 -0.001 0.000 1.036 149 T CA 1.807 63.897 62.100 -0.016 0.000 1.148 149 T CB -0.440 68.453 68.868 0.042 0.000 0.863 149 T HN 0.482 nan 8.240 nan 0.000 0.436 150 D N 0.010 120.395 120.400 -0.024 0.000 2.218 150 D HA -0.045 4.601 4.640 0.010 0.000 0.204 150 D C 1.413 177.644 176.300 -0.116 0.000 0.976 150 D CA 0.957 54.927 54.000 -0.051 0.000 0.853 150 D CB -0.264 40.502 40.800 -0.058 0.000 0.939 150 D HN 0.494 nan 8.370 nan 0.000 0.481 151 Y N 0.106 120.391 120.300 -0.024 0.000 2.511 151 Y HA 0.003 4.559 4.550 0.010 0.000 0.279 151 Y C 2.079 177.957 175.900 -0.037 0.000 1.157 151 Y CA 0.796 58.895 58.100 -0.001 0.000 1.300 151 Y CB 0.295 38.769 38.460 0.023 0.000 1.052 151 Y HN 0.038 nan 8.280 nan 0.000 0.529 152 T N -4.634 109.951 114.554 0.051 0.000 3.066 152 T HA 0.330 4.686 4.350 0.010 0.000 0.176 152 T C 2.126 176.809 174.700 -0.029 0.000 0.826 152 T CA 0.347 62.439 62.100 -0.014 0.000 1.280 152 T CB -0.775 68.043 68.868 -0.083 0.000 2.214 152 T HN -0.093 nan 8.240 nan 0.000 0.399 153 A N 1.108 123.908 122.820 -0.033 0.000 1.940 153 A HA 0.366 4.692 4.320 0.010 0.000 0.219 153 A C 2.232 179.819 177.584 0.005 0.000 1.176 153 A CA 2.011 54.041 52.037 -0.012 0.000 0.631 153 A CB -1.746 17.259 19.000 0.008 0.000 0.814 153 A HN 2.068 nan 8.150 nan 0.000 0.446 154 G N -1.604 107.202 108.800 0.011 0.000 2.160 154 G HA2 -0.222 3.744 3.960 0.010 0.000 0.251 154 G HA3 -0.222 3.744 3.960 0.010 0.000 0.251 154 G C 0.071 174.999 174.900 0.047 0.000 1.008 154 G CA 0.168 45.277 45.100 0.015 0.000 0.724 154 G HN 0.564 nan 8.290 nan 0.000 0.514 155 L N 0.331 121.599 121.223 0.074 0.000 2.700 155 L HA 0.086 4.432 4.340 0.010 0.000 0.276 155 L C 1.500 178.447 176.870 0.128 0.000 1.200 155 L CA 0.054 54.956 54.840 0.103 0.000 0.951 155 L CB 0.180 42.320 42.059 0.134 0.000 1.226 155 L HN 0.207 nan 8.230 nan 0.000 0.489 156 I N 3.738 124.371 120.570 0.105 0.000 2.710 156 I HA -0.184 3.992 4.170 0.010 0.000 0.286 156 I C 0.364 176.578 176.117 0.161 0.000 1.181 156 I CA 0.318 61.687 61.300 0.115 0.000 1.430 156 I CB 0.101 38.145 38.000 0.073 0.000 1.367 156 I HN 0.434 nan 8.210 nan 0.000 0.577 157 Y N 6.999 127.319 120.300 0.034 0.000 2.971 157 Y HA 0.176 4.732 4.550 0.009 0.000 0.384 157 Y C 0.315 176.234 175.900 0.031 0.000 1.166 157 Y CA 0.198 58.317 58.100 0.031 0.000 1.973 157 Y CB -0.336 38.131 38.460 0.011 0.000 2.082 157 Y HN 0.527 nan 8.280 nan 0.000 0.420 158 Q N 1.604 121.382 119.800 -0.036 0.000 2.426 158 Q HA 0.288 4.633 4.340 0.010 0.000 0.278 158 Q C -0.491 175.480 176.000 -0.048 0.000 1.007 158 Q CA -0.715 55.057 55.803 -0.052 0.000 0.850 158 Q CB 1.195 29.941 28.738 0.013 0.000 1.427 158 Q HN 0.462 nan 8.270 nan 0.000 0.391 159 N N 1.380 120.050 118.700 -0.051 0.000 1.202 159 N HA -0.293 4.453 4.740 0.010 0.000 0.108 159 N C 0.449 175.923 175.510 -0.060 0.000 0.816 159 N CA 1.668 54.686 53.050 -0.053 0.000 0.848 159 N CB -0.719 37.737 38.487 -0.052 0.000 0.972 159 N HN 0.829 nan 8.380 nan 0.000 0.645 160 E N 0.399 120.538 120.200 -0.101 0.000 2.106 160 E HA -0.112 4.244 4.350 0.010 0.000 0.192 160 E C 1.918 178.584 176.600 0.110 0.000 0.984 160 E CA 1.635 57.953 56.400 -0.136 0.000 0.806 160 E CB -0.162 29.346 29.700 -0.319 0.000 0.750 160 E HN 0.619 nan 8.360 nan 0.000 0.458 161 S N 0.251 115.996 115.700 0.076 0.000 2.399 161 S HA -0.099 4.377 4.470 0.010 0.000 0.231 161 S C 2.166 176.838 174.600 0.120 0.000 1.022 161 S CA 1.038 59.312 58.200 0.122 0.000 0.983 161 S CB -0.562 62.689 63.200 0.085 0.000 0.803 161 S HN 0.298 nan 8.310 nan 0.000 0.480 162 G N 1.386 110.210 108.800 0.040 0.000 2.408 162 G HA2 0.137 4.103 3.960 0.010 0.000 0.217 162 G HA3 0.137 4.103 3.960 0.010 0.000 0.217 162 G C 1.658 176.520 174.900 -0.062 0.000 1.150 162 G CA 0.649 45.699 45.100 -0.084 0.000 0.776 162 G HN 0.769 nan 8.290 nan 0.000 0.542 163 A N 0.703 123.563 122.820 0.067 0.000 1.972 163 A HA 0.072 4.397 4.320 0.010 0.000 0.219 163 A C 2.359 180.089 177.584 0.243 0.000 1.169 163 A CA 1.155 53.307 52.037 0.191 0.000 0.635 163 A CB -0.298 18.941 19.000 0.399 0.000 0.810 163 A HN 0.392 nan 8.150 nan 0.000 0.446 164 I N -0.137 120.612 120.570 0.298 0.000 2.252 164 I HA -0.222 3.953 4.170 0.010 0.000 0.245 164 I C 2.493 178.724 176.117 0.191 0.000 1.102 164 I CA 1.191 62.629 61.300 0.229 0.000 1.385 164 I CB -0.461 37.688 38.000 0.248 0.000 1.064 164 I HN 0.406 nan 8.210 nan 0.000 0.414 165 N N 1.237 120.055 118.700 0.196 0.000 2.036 165 N HA -0.248 4.498 4.740 0.010 0.000 0.195 165 N C 1.774 177.419 175.510 0.226 0.000 1.037 165 N CA 1.765 54.956 53.050 0.236 0.000 0.855 165 N CB -0.083 38.600 38.487 0.327 0.000 1.033 165 N HN 0.255 nan 8.380 nan 0.000 0.423 166 E N 0.586 120.919 120.200 0.221 0.000 2.051 166 E HA -0.095 4.261 4.350 0.010 0.000 0.192 166 E C 1.883 178.556 176.600 0.120 0.000 0.991 166 E CA 1.105 57.629 56.400 0.206 0.000 0.799 166 E CB -0.503 29.262 29.700 0.108 0.000 0.748 166 E HN 0.493 nan 8.360 nan 0.000 0.449 167 A N 1.376 124.266 122.820 0.116 0.000 1.933 167 A HA -0.146 4.180 4.320 0.010 0.000 0.218 167 A C 2.206 179.818 177.584 0.047 0.000 1.175 167 A CA 0.932 53.017 52.037 0.080 0.000 0.628 167 A CB -0.438 18.599 19.000 0.061 0.000 0.814 167 A HN 0.149 nan 8.150 nan 0.000 0.444 168 I N 0.113 120.742 120.570 0.099 0.000 2.208 168 I HA -0.187 3.989 4.170 0.010 0.000 0.245 168 I C 2.531 178.708 176.117 0.100 0.000 1.097 168 I CA 1.732 63.130 61.300 0.163 0.000 1.363 168 I CB -1.364 36.787 38.000 0.253 0.000 1.051 168 I HN 0.232 nan 8.210 nan 0.000 0.413 169 S N 0.450 116.071 115.700 -0.132 0.000 2.383 169 S HA -0.152 4.324 4.470 0.010 0.000 0.227 169 S C 1.558 176.065 174.600 -0.155 0.000 1.026 169 S CA 1.142 59.093 58.200 -0.414 0.000 0.981 169 S CB -0.135 62.212 63.200 -1.420 0.000 0.818 169 S HN 0.423 nan 8.310 nan 0.000 0.472 170 D N 1.284 121.693 120.400 0.015 0.000 2.149 170 D HA 0.037 4.683 4.640 0.010 0.000 0.201 170 D C 1.814 178.128 176.300 0.023 0.000 0.972 170 D CA 0.651 54.743 54.000 0.154 0.000 0.835 170 D CB -0.266 40.638 40.800 0.174 0.000 0.966 170 D HN 0.348 nan 8.370 nan 0.000 0.476 171 I N -0.017 120.506 120.570 -0.079 0.000 2.142 171 I HA -0.268 3.908 4.170 0.010 0.000 0.240 171 I C 1.989 177.904 176.117 -0.337 0.000 1.078 171 I CA 0.977 62.120 61.300 -0.262 0.000 1.343 171 I CB -0.210 37.489 38.000 -0.502 0.000 1.046 171 I HN -0.103 nan 8.210 nan 0.000 0.405 172 F N 0.769 120.694 119.950 -0.041 0.000 2.325 172 F HA -0.006 4.526 4.527 0.007 0.000 0.299 172 F C 2.469 178.159 175.800 -0.183 0.000 1.090 172 F CA 1.110 59.052 58.000 -0.097 0.000 1.392 172 F CB -1.201 37.821 39.000 0.036 0.000 1.053 172 F HN -0.000 nan 8.300 nan 0.000 0.521 173 G N -0.892 107.938 108.800 0.050 0.000 2.422 173 G HA2 -0.210 3.756 3.960 0.010 0.000 0.218 173 G HA3 -0.210 3.756 3.960 0.010 0.000 0.218 173 G C 1.767 176.613 174.900 -0.089 0.000 1.146 173 G CA 1.492 46.598 45.100 0.010 0.000 0.769 173 G HN 0.280 nan 8.290 nan 0.000 0.547 174 T N 1.287 115.775 114.554 -0.110 0.000 2.777 174 T HA 0.015 4.370 4.350 0.010 0.000 0.266 174 T C 2.423 177.020 174.700 -0.171 0.000 1.040 174 T CA 0.704 62.695 62.100 -0.182 0.000 1.141 174 T CB -0.173 68.550 68.868 -0.242 0.000 0.868 174 T HN 0.149 nan 8.240 nan 0.000 0.444 175 L N 0.796 121.883 121.223 -0.227 0.000 2.131 175 L HA -0.060 4.286 4.340 0.010 0.000 0.210 175 L C 2.568 179.238 176.870 -0.332 0.000 1.092 175 L CA 0.748 55.456 54.840 -0.219 0.000 0.759 175 L CB -0.655 41.296 42.059 -0.180 0.000 0.903 175 L HN 0.158 nan 8.230 nan 0.000 0.435 176 V N -0.169 119.454 119.914 -0.484 0.000 2.427 176 V HA -0.261 3.864 4.120 0.010 0.000 0.248 176 V C 2.453 178.474 176.094 -0.122 0.000 1.051 176 V CA 1.769 63.817 62.300 -0.420 0.000 1.048 176 V CB -0.386 31.224 31.823 -0.355 0.000 0.666 176 V HN 0.483 nan 8.190 nan 0.000 0.456 177 E N -0.135 119.971 120.200 -0.156 0.000 2.085 177 E HA -0.244 4.111 4.350 0.010 0.000 0.194 177 E C 2.054 178.542 176.600 -0.187 0.000 0.994 177 E CA 1.672 57.955 56.400 -0.196 0.000 0.801 177 E CB -0.181 29.348 29.700 -0.285 0.000 0.743 177 E HN 0.585 nan 8.360 nan 0.000 0.453 178 F N -0.516 119.326 119.950 -0.180 0.000 2.234 178 F HA -0.142 4.392 4.527 0.012 0.000 0.299 178 F C 2.170 177.954 175.800 -0.026 0.000 1.087 178 F CA 1.228 59.153 58.000 -0.125 0.000 1.340 178 F CB -0.446 38.455 39.000 -0.165 0.000 1.031 178 F HN 0.182 nan 8.300 nan 0.000 0.500 179 Y N 0.646 120.982 120.300 0.060 0.000 2.165 179 Y HA -0.244 4.310 4.550 0.007 0.000 0.286 179 Y C 2.291 178.218 175.900 0.044 0.000 1.155 179 Y CA 1.377 59.517 58.100 0.066 0.000 1.164 179 Y CB -0.643 37.864 38.460 0.078 0.000 0.978 179 Y HN -0.024 nan 8.280 nan 0.000 0.513 180 A N 0.116 122.944 122.820 0.012 0.000 2.014 180 A HA -0.101 4.225 4.320 0.010 0.000 0.218 180 A C 1.215 178.757 177.584 -0.070 0.000 1.163 180 A CA 1.005 53.013 52.037 -0.048 0.000 0.652 180 A CB -0.642 18.390 19.000 0.053 0.000 0.808 180 A HN 0.663 nan 8.150 nan 0.000 0.449 181 N N -3.026 115.631 118.700 -0.072 0.000 2.738 181 N HA -0.218 4.528 4.740 0.010 0.000 0.249 181 N C 0.482 175.947 175.510 -0.076 0.000 1.047 181 N CA 1.809 54.815 53.050 -0.072 0.000 0.707 181 N CB -1.635 36.828 38.487 -0.040 0.000 0.937 181 N HN 0.745 nan 8.380 nan 0.000 0.545 182 K N 0.159 120.503 120.400 -0.094 0.000 2.139 182 K HA 0.240 4.566 4.320 0.010 0.000 0.217 182 K C 0.801 177.344 176.600 -0.096 0.000 1.025 182 K CA 1.300 57.546 56.287 -0.069 0.000 0.947 182 K CB -0.069 32.406 32.500 -0.041 0.000 0.897 182 K HN 0.436 nan 8.250 nan 0.000 0.457 183 N N 1.489 120.110 118.700 -0.130 0.000 2.886 183 N HA 0.241 4.987 4.740 0.010 0.000 0.285 183 N C -2.833 172.526 175.510 -0.251 0.000 1.706 183 N CA -1.206 51.758 53.050 -0.143 0.000 0.904 183 N CB 1.470 39.901 38.487 -0.093 0.000 1.224 183 N HN 0.380 nan 8.380 nan 0.000 0.488 184 P HA 0.232 nan 4.420 nan 0.000 0.274 184 P C -0.642 176.224 177.300 -0.724 0.000 1.231 184 P CA 0.058 62.673 63.100 -0.809 0.000 0.790 184 P CB 1.233 32.047 31.700 -1.477 0.000 0.951 185 D N -0.446 119.541 120.400 -0.688 0.000 2.768 185 D HA 0.267 4.912 4.640 0.010 0.000 0.327 185 D C -1.068 175.111 176.300 -0.201 0.000 1.302 185 D CA -0.640 53.206 54.000 -0.257 0.000 0.897 185 D CB -0.087 40.675 40.800 -0.062 0.000 1.420 185 D HN 0.235 nan 8.370 nan 0.000 0.494 186 W N 0.247 121.624 121.300 0.129 0.000 3.151 186 W HA 0.320 4.983 4.660 0.006 0.000 0.424 186 W C -0.125 176.412 176.519 0.030 0.000 1.012 186 W CA -0.382 57.041 57.345 0.130 0.000 2.018 186 W CB 0.468 30.016 29.460 0.147 0.000 1.087 186 W HN 0.062 nan 8.180 nan 0.000 0.740 187 E N 0.687 120.964 120.200 0.128 0.000 2.232 187 E HA 0.398 4.754 4.350 0.010 0.000 0.264 187 E C -0.223 176.395 176.600 0.030 0.000 0.973 187 E CA -0.810 55.643 56.400 0.089 0.000 0.849 187 E CB 2.305 32.051 29.700 0.077 0.000 1.198 187 E HN -0.199 nan 8.360 nan 0.000 0.407 188 I N 0.608 121.185 120.570 0.012 0.000 2.382 188 I HA 0.273 4.449 4.170 0.010 0.000 0.286 188 I C 1.077 177.160 176.117 -0.057 0.000 1.002 188 I CA -0.197 61.093 61.300 -0.016 0.000 1.135 188 I CB 0.417 38.418 38.000 0.002 0.000 1.288 188 I HN 0.824 nan 8.210 nan 0.000 0.448 189 G N 5.354 114.143 108.800 -0.019 0.000 2.157 189 G HA2 -0.248 3.717 3.960 0.010 0.000 0.248 189 G HA3 -0.248 3.717 3.960 0.010 0.000 0.248 189 G C 0.953 175.895 174.900 0.070 0.000 0.979 189 G CA 0.428 45.553 45.100 0.041 0.000 0.650 189 G HN 0.720 nan 8.290 nan 0.000 0.529 190 E N 0.889 121.105 120.200 0.026 0.000 2.209 190 E HA -0.143 4.212 4.350 0.010 0.000 0.196 190 E C 1.241 177.884 176.600 0.071 0.000 0.993 190 E CA 1.597 58.031 56.400 0.056 0.000 0.819 190 E CB -0.354 29.364 29.700 0.030 0.000 0.745 190 E HN 0.411 nan 8.360 nan 0.000 0.477 191 D N 0.849 121.280 120.400 0.050 0.000 2.317 191 D HA -0.056 4.590 4.640 0.010 0.000 0.211 191 D C 1.821 178.175 176.300 0.090 0.000 0.966 191 D CA 1.414 55.442 54.000 0.047 0.000 0.876 191 D CB 0.521 41.329 40.800 0.012 0.000 0.927 191 D HN 0.357 nan 8.370 nan 0.000 0.519 192 V N -3.067 116.941 119.914 0.157 0.000 3.502 192 V HA 0.250 4.376 4.120 0.010 0.000 0.288 192 V C 0.140 176.411 176.094 0.296 0.000 1.461 192 V CA -0.659 61.781 62.300 0.232 0.000 1.029 192 V CB -0.678 31.314 31.823 0.282 0.000 0.843 192 V HN -0.119 nan 8.190 nan 0.000 0.438 193 Y N 3.676 123.983 120.300 0.011 0.000 2.304 193 Y HA 0.474 5.030 4.550 0.010 0.000 0.328 193 Y C 1.190 176.956 175.900 -0.223 0.000 1.123 193 Y CA 0.237 58.160 58.100 -0.295 0.000 1.218 193 Y CB 0.773 39.044 38.460 -0.314 0.000 1.207 193 Y HN 0.598 nan 8.280 nan 0.000 0.495 194 T N 5.293 119.363 114.554 -0.806 0.000 2.835 194 T HA -0.130 4.226 4.350 0.010 0.000 0.469 194 T C -1.920 172.628 174.700 -0.253 0.000 0.780 194 T CA 0.098 61.844 62.100 -0.589 0.000 2.422 194 T CB -1.062 67.373 68.868 -0.722 0.000 1.640 194 T HN 0.670 nan 8.240 nan 0.000 0.525 195 P HA -0.052 nan 4.420 nan 0.000 0.219 195 P C 1.781 179.041 177.300 -0.066 0.000 1.146 195 P CA 1.546 64.605 63.100 -0.069 0.000 0.808 195 P CB -0.490 31.190 31.700 -0.034 0.000 0.779 196 G N -0.831 107.914 108.800 -0.092 0.000 2.744 196 G HA2 0.089 4.054 3.960 0.010 0.000 0.211 196 G HA3 0.089 4.054 3.960 0.010 0.000 0.211 196 G C 0.648 175.511 174.900 -0.062 0.000 1.143 196 G CA 0.052 45.112 45.100 -0.067 0.000 0.788 196 G HN 0.267 nan 8.290 nan 0.000 0.534 197 I N 1.340 121.864 120.570 -0.078 0.000 2.439 197 I HA 0.259 4.435 4.170 0.010 0.000 0.285 197 I C -0.051 176.055 176.117 -0.020 0.000 1.021 197 I CA -0.745 60.526 61.300 -0.049 0.000 1.091 197 I CB 2.294 40.254 38.000 -0.067 0.000 1.242 197 I HN 0.032 nan 8.210 nan 0.000 0.439 198 S N 3.802 119.502 115.700 0.000 0.000 2.646 198 S HA 0.720 5.196 4.470 0.010 0.000 0.276 198 S C 1.023 175.644 174.600 0.036 0.000 1.222 198 S CA 0.317 58.526 58.200 0.016 0.000 1.014 198 S CB 1.632 64.839 63.200 0.011 0.000 0.991 198 S HN 1.215 nan 8.310 nan 0.000 0.533 199 G N 1.208 110.036 108.800 0.047 0.000 2.179 199 G HA2 -0.212 3.754 3.960 0.010 0.000 0.260 199 G HA3 -0.212 3.754 3.960 0.010 0.000 0.260 199 G C -0.207 174.758 174.900 0.107 0.000 0.977 199 G CA 0.454 45.591 45.100 0.062 0.000 0.641 199 G HN 1.172 nan 8.290 nan 0.000 0.533 200 D N 0.082 120.566 120.400 0.139 0.000 2.569 200 D HA 0.815 5.461 4.640 0.010 0.000 0.266 200 D C 0.431 176.848 176.300 0.195 0.000 1.164 200 D CA 0.107 54.251 54.000 0.240 0.000 1.071 200 D CB 1.252 42.211 40.800 0.266 0.000 1.183 200 D HN 1.029 nan 8.370 nan 0.000 0.613 201 S N -1.981 113.752 115.700 0.055 0.000 2.655 201 S HA 0.254 4.730 4.470 0.010 0.000 0.266 201 S C 0.283 174.298 174.600 -0.975 0.000 1.149 201 S CA -0.782 57.269 58.200 -0.248 0.000 0.818 201 S CB 0.803 63.954 63.200 -0.082 0.000 1.130 201 S HN 0.306 nan 8.310 nan 0.000 0.476 202 L N 0.622 121.265 121.223 -0.966 0.000 2.072 202 L HA 0.388 4.734 4.340 0.010 0.000 0.205 202 L C 0.832 177.301 176.870 -0.668 0.000 1.079 202 L CA 1.650 55.883 54.840 -1.012 0.000 0.752 202 L CB -0.445 41.265 42.059 -0.582 0.000 0.906 202 L HN 0.702 nan 8.230 nan 0.000 0.436 203 R N -2.160 118.131 120.500 -0.348 0.000 2.799 203 R HA 0.482 4.828 4.340 0.010 0.000 0.270 203 R C -1.172 175.217 176.300 0.149 0.000 1.010 203 R CA -0.548 55.529 56.100 -0.038 0.000 0.916 203 R CB 1.855 32.174 30.300 0.032 0.000 1.228 203 R HN -0.068 nan 8.270 nan 0.000 0.469 204 S N 0.991 116.843 115.700 0.253 0.000 2.502 204 S HA 0.334 4.810 4.470 0.010 0.000 0.304 204 S C 0.592 175.231 174.600 0.065 0.000 1.097 204 S CA -0.640 57.654 58.200 0.158 0.000 1.045 204 S CB 1.292 64.546 63.200 0.091 0.000 1.019 204 S HN 0.663 nan 8.310 nan 0.000 0.481 205 M N 2.995 122.635 119.600 0.065 0.000 2.334 205 M HA 0.012 4.498 4.480 0.010 0.000 0.266 205 M C 2.244 178.396 176.300 -0.248 0.000 1.082 205 M CA 0.946 56.260 55.300 0.023 0.000 1.141 205 M CB -0.316 32.421 32.600 0.227 0.000 1.380 205 M HN 0.803 nan 8.290 nan 0.000 0.440 206 S N -0.617 114.805 115.700 -0.463 0.000 2.406 206 S HA -0.087 4.389 4.470 0.010 0.000 0.228 206 S C 0.699 174.911 174.600 -0.646 0.000 1.020 206 S CA 1.049 58.538 58.200 -1.185 0.000 0.965 206 S CB -0.066 62.471 63.200 -1.105 0.000 0.798 206 S HN 0.406 nan 8.310 nan 0.000 0.488 207 D N 1.013 121.214 120.400 -0.332 0.000 2.517 207 D HA 0.422 5.068 4.640 0.010 0.000 0.263 207 D C -2.482 173.744 176.300 -0.123 0.000 1.233 207 D CA -2.153 51.719 54.000 -0.213 0.000 0.849 207 D CB 1.312 41.994 40.800 -0.197 0.000 1.261 207 D HN -0.069 nan 8.370 nan 0.000 0.516 208 P HA -0.120 nan 4.420 nan 0.000 0.217 208 P C 1.154 178.470 177.300 0.026 0.000 1.148 208 P CA 1.176 64.290 63.100 0.024 0.000 0.828 208 P CB 0.296 32.028 31.700 0.053 0.000 0.783 209 A N 0.038 122.859 122.820 0.002 0.000 2.121 209 A HA -0.177 4.149 4.320 0.010 0.000 0.218 209 A C 2.198 179.734 177.584 -0.080 0.000 1.154 209 A CA 1.318 53.359 52.037 0.006 0.000 0.679 209 A CB -1.131 17.889 19.000 0.034 0.000 0.795 209 A HN 0.200 nan 8.150 nan 0.000 0.458 210 K N -1.088 119.189 120.400 -0.206 0.000 2.160 210 K HA -0.187 4.139 4.320 0.010 0.000 0.206 210 K C 0.184 176.452 176.600 -0.554 0.000 1.047 210 K CA 1.601 57.632 56.287 -0.426 0.000 0.930 210 K CB -0.282 31.860 32.500 -0.596 0.000 0.720 210 K HN 0.529 nan 8.250 nan 0.000 0.450 211 Y N -0.240 120.058 120.300 -0.003 0.000 2.720 211 Y HA 0.329 4.885 4.550 0.009 0.000 0.277 211 Y C 1.011 176.914 175.900 0.006 0.000 1.144 211 Y CA -0.279 57.819 58.100 -0.002 0.000 1.221 211 Y CB 0.795 39.243 38.460 -0.021 0.000 1.163 211 Y HN 0.286 nan 8.280 nan 0.000 0.537 212 G N -0.250 108.604 108.800 0.090 0.000 2.162 212 G HA2 -0.266 3.699 3.960 0.010 0.000 0.260 212 G HA3 -0.266 3.699 3.960 0.010 0.000 0.260 212 G C -0.217 174.734 174.900 0.084 0.000 0.976 212 G CA 0.153 45.298 45.100 0.076 0.000 0.655 212 G HN 0.307 nan 8.290 nan 0.000 0.533 213 D N 1.534 121.996 120.400 0.104 0.000 2.264 213 D HA 0.442 5.088 4.640 0.010 0.000 0.249 213 D C -1.846 174.528 176.300 0.122 0.000 1.070 213 D CA -1.168 52.898 54.000 0.109 0.000 0.912 213 D CB 1.378 42.252 40.800 0.122 0.000 1.193 213 D HN 0.179 nan 8.370 nan 0.000 0.427 214 P HA 0.078 nan 4.420 nan 0.000 0.271 214 P C -0.185 177.236 177.300 0.201 0.000 1.218 214 P CA -0.185 63.021 63.100 0.176 0.000 0.780 214 P CB 0.790 32.598 31.700 0.180 0.000 0.901 215 D N -0.769 119.796 120.400 0.276 0.000 2.513 215 D HA 0.100 4.745 4.640 0.010 0.000 0.222 215 D C 0.020 176.637 176.300 0.528 0.000 1.210 215 D CA 0.076 54.282 54.000 0.343 0.000 0.825 215 D CB -0.275 40.743 40.800 0.364 0.000 1.037 215 D HN 0.393 nan 8.370 nan 0.000 0.506 216 H N -0.637 118.601 119.070 0.280 0.000 3.038 216 H HA 0.078 4.640 4.556 0.010 0.000 0.362 216 H C -0.789 174.654 175.328 0.193 0.000 1.167 216 H CA -0.583 55.572 56.048 0.179 0.000 1.197 216 H CB 1.398 31.084 29.762 -0.125 0.000 1.840 216 H HN -0.166 nan 8.280 nan 0.000 0.540 217 Y N 3.078 123.268 120.300 -0.184 0.000 2.333 217 Y HA -0.243 4.313 4.550 0.010 0.000 0.290 217 Y C 2.438 178.424 175.900 0.143 0.000 1.144 217 Y CA 2.324 60.455 58.100 0.051 0.000 1.228 217 Y CB 0.105 38.569 38.460 0.007 0.000 0.985 217 Y HN 0.581 nan 8.280 nan 0.000 0.542 218 S N -0.784 115.133 115.700 0.363 0.000 2.474 218 S HA -0.128 4.348 4.470 0.010 0.000 0.235 218 S C 1.366 175.992 174.600 0.043 0.000 0.997 218 S CA 1.005 59.302 58.200 0.163 0.000 0.949 218 S CB -0.351 62.930 63.200 0.135 0.000 0.766 218 S HN 0.502 nan 8.310 nan 0.000 0.517 219 K N 1.612 122.064 120.400 0.088 0.000 2.498 219 K HA 0.171 4.496 4.320 0.010 0.000 0.207 219 K C 0.285 176.918 176.600 0.055 0.000 1.033 219 K CA -0.391 55.936 56.287 0.067 0.000 1.138 219 K CB 0.331 32.900 32.500 0.116 0.000 0.860 219 K HN 0.560 nan 8.250 nan 0.000 0.490 220 R N 0.415 120.892 120.500 -0.038 0.000 2.643 220 R HA 0.017 4.363 4.340 0.010 0.000 0.270 220 R C -0.638 175.668 176.300 0.011 0.000 1.061 220 R CA -0.387 55.688 56.100 -0.042 0.000 1.107 220 R CB 0.182 30.310 30.300 -0.287 0.000 0.999 220 R HN -0.033 nan 8.270 nan 0.000 0.460 221 Y N 2.402 122.675 120.300 -0.044 0.000 2.335 221 Y HA 0.104 4.660 4.550 0.009 0.000 0.331 221 Y C 0.450 176.313 175.900 -0.061 0.000 1.094 221 Y CA 0.300 58.380 58.100 -0.033 0.000 1.253 221 Y CB 1.282 39.744 38.460 0.003 0.000 1.203 221 Y HN 0.846 nan 8.280 nan 0.000 0.508 222 T N 1.583 115.727 114.554 -0.683 0.000 3.132 222 T HA 0.389 4.744 4.350 0.010 0.000 0.274 222 T C 0.826 175.128 174.700 -0.663 0.000 1.011 222 T CA 0.056 61.837 62.100 -0.532 0.000 0.899 222 T CB -0.296 68.389 68.868 -0.306 0.000 1.089 222 T HN 0.752 nan 8.240 nan 0.000 0.543 223 G N 1.714 109.714 108.800 -1.333 0.000 2.489 223 G HA2 0.381 4.347 3.960 0.010 0.000 0.271 223 G HA3 0.381 4.347 3.960 0.010 0.000 0.271 223 G C 0.984 175.731 174.900 -0.255 0.000 1.427 223 G CA 0.372 45.041 45.100 -0.718 0.000 1.057 223 G HN 0.394 nan 8.290 nan 0.000 0.532 224 T N -4.467 110.112 114.554 0.042 0.000 2.985 224 T HA 0.436 4.792 4.350 0.010 0.000 0.254 224 T C 1.214 176.023 174.700 0.182 0.000 1.021 224 T CA 1.041 63.196 62.100 0.091 0.000 0.957 224 T CB -0.364 68.533 68.868 0.047 0.000 1.047 224 T HN 0.953 nan 8.240 nan 0.000 0.511 225 Q N 1.486 121.460 119.800 0.290 0.000 2.432 225 Q HA 0.371 4.717 4.340 0.010 0.000 0.264 225 Q C 0.490 176.587 176.000 0.161 0.000 1.035 225 Q CA 0.492 56.405 55.803 0.184 0.000 0.908 225 Q CB -0.755 28.047 28.738 0.107 0.000 1.280 225 Q HN 0.589 nan 8.270 nan 0.000 0.455 226 D N 0.247 120.710 120.400 0.105 0.000 2.746 226 D HA -0.234 4.412 4.640 0.010 0.000 0.236 226 D C -0.359 176.002 176.300 0.101 0.000 1.129 226 D CA 1.420 55.491 54.000 0.118 0.000 0.691 226 D CB -2.033 38.824 40.800 0.094 0.000 1.077 226 D HN 1.024 nan 8.370 nan 0.000 0.432 227 N N -1.065 117.689 118.700 0.090 0.000 2.721 227 N HA -0.171 4.575 4.740 0.010 0.000 0.249 227 N C 0.829 176.358 175.510 0.032 0.000 1.072 227 N CA 1.483 54.560 53.050 0.045 0.000 0.710 227 N CB -1.226 37.254 38.487 -0.011 0.000 0.993 227 N HN 0.969 nan 8.380 nan 0.000 0.547 228 G N -1.674 107.191 108.800 0.108 0.000 2.171 228 G HA2 0.144 4.110 3.960 0.010 0.000 0.238 228 G HA3 0.144 4.110 3.960 0.010 0.000 0.238 228 G C 0.776 175.801 174.900 0.209 0.000 1.039 228 G CA 0.458 45.632 45.100 0.122 0.000 0.759 228 G HN 1.573 nan 8.290 nan 0.000 0.501 229 G N -2.214 106.741 108.800 0.258 0.000 2.212 229 G HA2 -0.012 3.954 3.960 0.010 0.000 0.255 229 G HA3 -0.012 3.954 3.960 0.010 0.000 0.255 229 G C 1.614 176.564 174.900 0.083 0.000 1.062 229 G CA 1.371 46.592 45.100 0.202 0.000 0.815 229 G HN 2.154 nan 8.290 nan 0.000 0.497 230 V N -3.572 116.320 119.914 -0.036 0.000 2.626 230 V HA -0.034 4.092 4.120 0.010 0.000 0.252 230 V C 1.917 177.923 176.094 -0.146 0.000 1.067 230 V CA 2.428 64.617 62.300 -0.185 0.000 1.081 230 V CB -0.607 30.870 31.823 -0.575 0.000 0.686 230 V HN 0.503 nan 8.190 nan 0.000 0.468 231 H N -0.787 118.308 119.070 0.042 0.000 2.539 231 H HA 0.464 5.026 4.556 0.010 0.000 0.269 231 H C 1.603 176.971 175.328 0.067 0.000 0.980 231 H CA 0.749 56.847 56.048 0.084 0.000 1.152 231 H CB 0.207 30.017 29.762 0.081 0.000 1.407 231 H HN 0.441 nan 8.280 nan 0.000 0.564 232 I N -0.548 120.109 120.570 0.146 0.000 3.132 232 I HA -0.061 4.114 4.170 0.010 0.000 0.255 232 I C 1.398 177.608 176.117 0.155 0.000 1.118 232 I CA 0.153 61.518 61.300 0.107 0.000 1.463 232 I CB 0.103 38.111 38.000 0.012 0.000 1.356 232 I HN 0.085 nan 8.210 nan 0.000 0.463 233 N N 1.215 120.029 118.700 0.191 0.000 2.512 233 N HA -0.096 4.650 4.740 0.010 0.000 0.183 233 N C 1.877 177.587 175.510 0.333 0.000 1.073 233 N CA 1.314 54.535 53.050 0.285 0.000 0.911 233 N CB -0.243 38.419 38.487 0.292 0.000 0.964 233 N HN 0.365 nan 8.380 nan 0.000 0.447 234 S N -0.536 115.300 115.700 0.228 0.000 2.440 234 S HA -0.070 4.406 4.470 0.010 0.000 0.238 234 S C 2.055 176.729 174.600 0.122 0.000 1.010 234 S CA 1.058 59.362 58.200 0.172 0.000 0.972 234 S CB -0.769 62.518 63.200 0.146 0.000 0.774 234 S HN 0.323 nan 8.310 nan 0.000 0.501 235 G N 1.646 110.529 108.800 0.138 0.000 2.443 235 G HA2 0.002 3.967 3.960 0.010 0.000 0.219 235 G HA3 0.002 3.967 3.960 0.010 0.000 0.219 235 G C 1.288 176.232 174.900 0.074 0.000 1.131 235 G CA 0.726 45.886 45.100 0.100 0.000 0.775 235 G HN 0.597 nan 8.290 nan 0.000 0.547 236 I N 0.707 121.345 120.570 0.115 0.000 2.252 236 I HA -0.115 4.061 4.170 0.010 0.000 0.245 236 I C 2.330 178.391 176.117 -0.094 0.000 1.102 236 I CA 0.571 61.920 61.300 0.083 0.000 1.385 236 I CB -0.055 38.101 38.000 0.260 0.000 1.064 236 I HN 0.062 nan 8.210 nan 0.000 0.414 237 I N 0.519 120.981 120.570 -0.180 0.000 2.406 237 I HA -0.162 4.014 4.170 0.010 0.000 0.249 237 I C 2.140 178.168 176.117 -0.148 0.000 1.122 237 I CA 1.204 62.367 61.300 -0.229 0.000 1.431 237 I CB -1.631 36.226 38.000 -0.238 0.000 1.087 237 I HN 0.258 nan 8.210 nan 0.000 0.424 238 N N 1.476 120.132 118.700 -0.073 0.000 2.104 238 N HA -0.237 4.508 4.740 0.010 0.000 0.190 238 N C 1.839 177.306 175.510 -0.072 0.000 1.024 238 N CA 1.290 54.312 53.050 -0.047 0.000 0.853 238 N CB -0.283 38.218 38.487 0.024 0.000 1.008 238 N HN 0.293 nan 8.380 nan 0.000 0.424 239 K N 1.036 121.379 120.400 -0.095 0.000 2.057 239 K HA 0.083 4.408 4.320 0.010 0.000 0.206 239 K C 1.813 178.307 176.600 -0.177 0.000 1.050 239 K CA 1.241 57.445 56.287 -0.138 0.000 0.935 239 K CB -0.478 31.924 32.500 -0.163 0.000 0.715 239 K HN 0.104 nan 8.250 nan 0.000 0.439 240 A N 0.601 123.269 122.820 -0.253 0.000 1.902 240 A HA -0.079 4.247 4.320 0.010 0.000 0.217 240 A C 2.380 179.767 177.584 -0.328 0.000 1.181 240 A CA 2.057 53.859 52.037 -0.392 0.000 0.623 240 A CB -1.098 17.444 19.000 -0.764 0.000 0.818 240 A HN 0.440 nan 8.150 nan 0.000 0.443 241 A N -1.489 121.153 122.820 -0.297 0.000 1.898 241 A HA -0.091 4.235 4.320 0.010 0.000 0.216 241 A C 2.129 179.542 177.584 -0.285 0.000 1.181 241 A CA 1.637 53.469 52.037 -0.341 0.000 0.620 241 A CB -0.868 17.834 19.000 -0.495 0.000 0.819 241 A HN 0.764 nan 8.150 nan 0.000 0.442 242 Y N 0.595 120.659 120.300 -0.394 0.000 2.114 242 Y HA -0.223 4.335 4.550 0.012 0.000 0.282 242 Y C 1.921 177.481 175.900 -0.567 0.000 1.165 242 Y CA 2.016 59.711 58.100 -0.676 0.000 1.148 242 Y CB -0.339 37.773 38.460 -0.580 0.000 0.972 242 Y HN 0.223 nan 8.280 nan 0.000 0.504 243 L N -0.510 120.461 121.223 -0.421 0.000 2.056 243 L HA -0.216 4.130 4.340 0.010 0.000 0.207 243 L C 2.469 179.124 176.870 -0.358 0.000 1.078 243 L CA 1.417 56.016 54.840 -0.402 0.000 0.749 243 L CB -0.545 41.389 42.059 -0.208 0.000 0.901 243 L HN 0.266 nan 8.230 nan 0.000 0.433 244 I N -0.953 119.457 120.570 -0.268 0.000 2.194 244 I HA -0.353 3.822 4.170 0.010 0.000 0.246 244 I C 2.814 178.804 176.117 -0.211 0.000 1.093 244 I CA 1.562 62.762 61.300 -0.166 0.000 1.355 244 I CB -0.281 37.693 38.000 -0.043 0.000 1.046 244 I HN 0.226 nan 8.210 nan 0.000 0.413 245 S N -0.251 115.260 115.700 -0.315 0.000 2.348 245 S HA -0.128 4.347 4.470 0.010 0.000 0.219 245 S C 1.945 176.311 174.600 -0.391 0.000 1.033 245 S CA 1.084 59.108 58.200 -0.292 0.000 0.974 245 S CB 0.066 63.125 63.200 -0.236 0.000 0.868 245 S HN 0.349 nan 8.310 nan 0.000 0.459 246 Q N 0.242 119.626 119.800 -0.693 0.000 2.378 246 Q HA 0.328 4.673 4.340 0.010 0.000 0.216 246 Q C 1.223 176.928 176.000 -0.491 0.000 0.892 246 Q CA 0.635 56.022 55.803 -0.693 0.000 0.931 246 Q CB 0.030 28.001 28.738 -1.278 0.000 1.086 246 Q HN 0.617 nan 8.270 nan 0.000 0.528 247 G N -0.003 108.529 108.800 -0.447 0.000 2.855 247 G HA2 0.123 4.089 3.960 0.010 0.000 0.352 247 G HA3 0.123 4.089 3.960 0.010 0.000 0.352 247 G C 0.101 174.860 174.900 -0.235 0.000 1.415 247 G CA 0.046 44.984 45.100 -0.271 0.000 0.871 247 G HN 0.757 nan 8.290 nan 0.000 0.543 248 G N -2.558 106.170 108.800 -0.120 0.000 2.368 248 G HA2 0.639 4.605 3.960 0.010 0.000 0.302 248 G HA3 0.639 4.605 3.960 0.010 0.000 0.302 248 G C -0.757 174.138 174.900 -0.008 0.000 1.329 248 G CA 0.530 45.598 45.100 -0.053 0.000 0.935 248 G HN 1.782 nan 8.290 nan 0.000 0.590 249 T N 0.278 114.846 114.554 0.023 0.000 2.809 249 T HA 0.620 4.976 4.350 0.010 0.000 0.284 249 T C -1.056 173.704 174.700 0.101 0.000 0.992 249 T CA -0.270 61.861 62.100 0.051 0.000 0.957 249 T CB 1.340 70.223 68.868 0.024 0.000 0.942 249 T HN 0.816 nan 8.240 nan 0.000 0.439 250 H N 1.823 120.899 119.070 0.010 0.000 2.744 250 H HA 0.346 4.908 4.556 0.010 0.000 0.339 250 H C -0.745 174.659 175.328 0.128 0.000 1.004 250 H CA -1.020 55.031 56.048 0.006 0.000 1.257 250 H CB 0.186 29.984 29.762 0.060 0.000 1.552 250 H HN 0.690 nan 8.280 nan 0.000 0.522 251 Y N 3.179 123.328 120.300 -0.253 0.000 3.225 251 Y HA -0.267 4.288 4.550 0.009 0.000 0.211 251 Y C 1.658 177.512 175.900 -0.075 0.000 1.223 251 Y CA 1.680 59.659 58.100 -0.201 0.000 1.284 251 Y CB -1.508 36.788 38.460 -0.273 0.000 1.367 251 Y HN 1.103 nan 8.280 nan 0.000 0.566 252 G N -2.238 106.592 108.800 0.050 0.000 2.179 252 G HA2 -0.247 3.719 3.960 0.010 0.000 0.260 252 G HA3 -0.247 3.719 3.960 0.010 0.000 0.260 252 G C -0.130 174.807 174.900 0.063 0.000 0.977 252 G CA -0.063 45.067 45.100 0.049 0.000 0.641 252 G HN 0.635 nan 8.290 nan 0.000 0.533 253 V N 1.613 121.582 119.914 0.093 0.000 2.370 253 V HA 0.630 4.756 4.120 0.010 0.000 0.279 253 V C 0.545 176.683 176.094 0.074 0.000 1.029 253 V CA -0.273 62.079 62.300 0.087 0.000 0.870 253 V CB 1.676 33.568 31.823 0.116 0.000 0.984 253 V HN 0.295 nan 8.190 nan 0.000 0.451 254 S N 3.883 119.609 115.700 0.044 0.000 2.513 254 S HA 0.580 5.055 4.470 0.010 0.000 0.276 254 S C -0.224 174.383 174.600 0.011 0.000 1.254 254 S CA -0.447 57.767 58.200 0.023 0.000 1.053 254 S CB 1.429 64.635 63.200 0.010 0.000 0.958 254 S HN 0.488 nan 8.310 nan 0.000 0.491 255 V N 4.002 123.910 119.914 -0.010 0.000 2.448 255 V HA 0.346 4.472 4.120 0.010 0.000 0.295 255 V C -0.183 175.874 176.094 -0.062 0.000 1.025 255 V CA -0.827 61.452 62.300 -0.035 0.000 0.859 255 V CB 1.772 33.561 31.823 -0.057 0.000 0.988 255 V HN 0.645 nan 8.190 nan 0.000 0.431 256 V N 4.371 124.252 119.914 -0.056 0.000 2.427 256 V HA 0.429 4.555 4.120 0.010 0.000 0.268 256 V C 1.129 177.165 176.094 -0.097 0.000 1.046 256 V CA -0.012 62.246 62.300 -0.069 0.000 0.970 256 V CB 1.059 32.851 31.823 -0.051 0.000 1.001 256 V HN 1.001 nan 8.190 nan 0.000 0.476 257 G N 4.158 112.881 108.800 -0.127 0.000 2.483 257 G HA2 0.423 4.389 3.960 0.010 0.000 0.248 257 G HA3 0.423 4.389 3.960 0.010 0.000 0.248 257 G C 0.603 175.426 174.900 -0.129 0.000 1.248 257 G CA -0.325 44.678 45.100 -0.163 0.000 0.838 257 G HN 0.967 nan 8.290 nan 0.000 0.566 258 I N -0.700 119.792 120.570 -0.130 0.000 4.154 258 I HA 0.548 4.724 4.170 0.010 0.000 0.334 258 I C 0.779 176.834 176.117 -0.103 0.000 1.371 258 I CA 0.042 61.271 61.300 -0.117 0.000 1.110 258 I CB -0.034 37.889 38.000 -0.129 0.000 1.085 258 I HN 0.945 nan 8.210 nan 0.000 0.398 259 G N 1.959 110.696 108.800 -0.106 0.000 2.663 259 G HA2 -0.179 3.787 3.960 0.010 0.000 0.686 259 G HA3 -0.179 3.787 3.960 0.010 0.000 0.686 259 G C 0.033 174.908 174.900 -0.042 0.000 1.246 259 G CA -0.258 44.795 45.100 -0.078 0.000 0.795 259 G HN 0.297 nan 8.290 nan 0.000 0.627 260 R N -0.051 120.426 120.500 -0.038 0.000 2.092 260 R HA -0.036 4.310 4.340 0.010 0.000 0.231 260 R C 2.066 178.385 176.300 0.031 0.000 1.119 260 R CA 1.890 57.979 56.100 -0.018 0.000 0.970 260 R CB -0.181 30.020 30.300 -0.165 0.000 0.864 260 R HN 0.611 nan 8.270 nan 0.000 0.440 261 D N 0.467 120.887 120.400 0.034 0.000 2.117 261 D HA -0.132 4.514 4.640 0.010 0.000 0.197 261 D C 1.604 177.986 176.300 0.137 0.000 0.987 261 D CA 1.318 55.368 54.000 0.084 0.000 0.829 261 D CB -0.018 40.816 40.800 0.057 0.000 0.961 261 D HN 0.185 nan 8.370 nan 0.000 0.460 262 K N 0.054 120.516 120.400 0.105 0.000 2.103 262 K HA -0.048 4.277 4.320 0.010 0.000 0.204 262 K C 2.049 178.780 176.600 0.217 0.000 1.052 262 K CA 0.106 56.491 56.287 0.164 0.000 0.945 262 K CB -0.130 32.361 32.500 -0.015 0.000 0.722 262 K HN 0.008 nan 8.250 nan 0.000 0.443 263 L N 1.089 122.399 121.223 0.144 0.000 2.013 263 L HA -0.166 4.180 4.340 0.010 0.000 0.212 263 L C 2.084 179.109 176.870 0.259 0.000 1.073 263 L CA 2.245 57.184 54.840 0.166 0.000 0.753 263 L CB -0.995 41.081 42.059 0.030 0.000 0.890 263 L HN 0.200 nan 8.230 nan 0.000 0.432 264 G N -1.008 107.944 108.800 0.253 0.000 2.402 264 G HA2 -0.214 3.752 3.960 0.010 0.000 0.216 264 G HA3 -0.214 3.752 3.960 0.010 0.000 0.216 264 G C 1.634 176.907 174.900 0.623 0.000 1.162 264 G CA 0.649 46.017 45.100 0.447 0.000 0.777 264 G HN 0.345 nan 8.290 nan 0.000 0.539 265 K N 0.110 120.804 120.400 0.489 0.000 2.026 265 K HA 0.006 4.332 4.320 0.010 0.000 0.208 265 K C 2.485 179.343 176.600 0.430 0.000 1.048 265 K CA 0.872 57.435 56.287 0.459 0.000 0.929 265 K CB -0.332 32.373 32.500 0.341 0.000 0.713 265 K HN 0.365 nan 8.250 nan 0.000 0.439 266 I N -0.008 120.817 120.570 0.426 0.000 2.179 266 I HA -0.258 3.917 4.170 0.010 0.000 0.242 266 I C 2.107 178.416 176.117 0.321 0.000 1.088 266 I CA 1.303 62.813 61.300 0.351 0.000 1.357 266 I CB -0.231 37.990 38.000 0.368 0.000 1.051 266 I HN -0.027 nan 8.210 nan 0.000 0.409 267 F N -0.626 119.489 119.950 0.275 0.000 2.325 267 F HA -0.169 4.362 4.527 0.007 0.000 0.299 267 F C 2.332 178.364 175.800 0.387 0.000 1.090 267 F CA 1.029 59.198 58.000 0.281 0.000 1.392 267 F CB -0.636 38.461 39.000 0.162 0.000 1.053 267 F HN 0.028 nan 8.300 nan 0.000 0.521 268 Y N 0.788 121.386 120.300 0.498 0.000 2.163 268 Y HA -0.209 4.347 4.550 0.010 0.000 0.288 268 Y C 2.736 178.682 175.900 0.076 0.000 1.136 268 Y CA 1.825 60.024 58.100 0.165 0.000 1.147 268 Y CB -0.392 37.924 38.460 -0.240 0.000 0.987 268 Y HN -0.085 nan 8.280 nan 0.000 0.509 269 R N 0.139 120.729 120.500 0.150 0.000 2.081 269 R HA -0.161 4.185 4.340 0.010 0.000 0.235 269 R C 2.374 178.673 176.300 -0.002 0.000 1.131 269 R CA 1.381 57.501 56.100 0.033 0.000 0.960 269 R CB -0.587 29.795 30.300 0.137 0.000 0.856 269 R HN 0.428 nan 8.270 nan 0.000 0.436 270 A N 0.977 123.833 122.820 0.061 0.000 1.908 270 A HA -0.179 4.147 4.320 0.010 0.000 0.218 270 A C 2.038 179.620 177.584 -0.004 0.000 1.181 270 A CA 1.366 53.441 52.037 0.064 0.000 0.627 270 A CB -0.654 18.276 19.000 -0.117 0.000 0.818 270 A HN 0.395 nan 8.150 nan 0.000 0.445 271 L N 0.357 121.555 121.223 -0.043 0.000 2.046 271 L HA -0.124 4.222 4.340 0.010 0.000 0.208 271 L C 2.556 179.315 176.870 -0.186 0.000 1.077 271 L CA 2.910 57.706 54.840 -0.072 0.000 0.747 271 L CB -0.647 41.382 42.059 -0.049 0.000 0.896 271 L HN 0.558 nan 8.230 nan 0.000 0.432 272 T N -5.113 109.237 114.554 -0.339 0.000 3.044 272 T HA 0.059 4.415 4.350 0.010 0.000 0.250 272 T C 1.503 176.032 174.700 -0.285 0.000 1.081 272 T CA 0.194 62.080 62.100 -0.356 0.000 1.040 272 T CB 0.103 68.635 68.868 -0.560 0.000 0.962 272 T HN 0.329 nan 8.240 nan 0.000 0.506 273 Q N -1.041 118.565 119.800 -0.323 0.000 2.280 273 Q HA 0.298 4.644 4.340 0.010 0.000 0.244 273 Q C 0.342 175.959 176.000 -0.639 0.000 0.847 273 Q CA 0.389 55.879 55.803 -0.521 0.000 0.945 273 Q CB 0.626 28.915 28.738 -0.749 0.000 1.115 273 Q HN 0.631 nan 8.270 nan 0.000 0.513 274 Y N -0.620 119.628 120.300 -0.086 0.000 2.550 274 Y HA 0.271 4.826 4.550 0.008 0.000 0.275 274 Y C 0.832 176.693 175.900 -0.065 0.000 1.148 274 Y CA -0.402 57.653 58.100 -0.075 0.000 1.200 274 Y CB 0.744 39.151 38.460 -0.088 0.000 1.299 274 Y HN -0.136 nan 8.280 nan 0.000 0.509 275 L N 1.464 122.731 121.223 0.074 0.000 2.452 275 L HA 0.315 4.661 4.340 0.010 0.000 0.267 275 L C 0.688 177.572 176.870 0.023 0.000 1.188 275 L CA 0.095 54.961 54.840 0.042 0.000 0.821 275 L CB 0.678 42.758 42.059 0.036 0.000 1.102 275 L HN 0.189 nan 8.230 nan 0.000 0.470 276 T N -2.051 112.520 114.554 0.028 0.000 2.888 276 T HA 0.419 4.775 4.350 0.010 0.000 0.288 276 T C -2.277 172.440 174.700 0.030 0.000 1.063 276 T CA -1.830 60.282 62.100 0.020 0.000 1.010 276 T CB 1.863 70.742 68.868 0.017 0.000 1.214 276 T HN 0.225 nan 8.240 nan 0.000 0.533 277 P HA -0.020 nan 4.420 nan 0.000 0.219 277 P C 1.228 178.554 177.300 0.043 0.000 1.146 277 P CA 1.282 64.404 63.100 0.036 0.000 0.808 277 P CB -0.134 31.581 31.700 0.025 0.000 0.779 278 T N -5.823 108.751 114.554 0.035 0.000 3.145 278 T HA 0.217 4.573 4.350 0.010 0.000 0.255 278 T C 0.612 175.337 174.700 0.041 0.000 1.039 278 T CA -0.353 61.768 62.100 0.034 0.000 0.928 278 T CB -0.694 68.187 68.868 0.022 0.000 1.029 278 T HN -0.176 nan 8.240 nan 0.000 0.554 279 S N 4.029 119.760 115.700 0.051 0.000 2.563 279 S HA 0.213 4.689 4.470 0.010 0.000 0.294 279 S C 0.662 175.316 174.600 0.089 0.000 1.279 279 S CA -0.485 57.750 58.200 0.058 0.000 1.069 279 S CB 0.034 63.272 63.200 0.063 0.000 0.828 279 S HN 0.865 nan 8.310 nan 0.000 0.497 280 N N 1.388 120.137 118.700 0.081 0.000 2.643 280 N HA 0.380 5.126 4.740 0.010 0.000 0.305 280 N C 0.428 176.089 175.510 0.251 0.000 1.283 280 N CA -0.835 52.290 53.050 0.124 0.000 0.946 280 N CB -0.225 38.287 38.487 0.042 0.000 1.149 280 N HN 0.276 nan 8.380 nan 0.000 0.600 281 F N -0.597 119.371 119.950 0.030 0.000 2.134 281 F HA -0.059 4.475 4.527 0.011 0.000 0.299 281 F C 2.713 178.454 175.800 -0.100 0.000 1.097 281 F CA 0.930 58.939 58.000 0.016 0.000 1.264 281 F CB -1.246 37.774 39.000 0.033 0.000 1.001 281 F HN 0.571 nan 8.300 nan 0.000 0.479 282 S N -0.513 115.220 115.700 0.054 0.000 2.370 282 S HA -0.225 4.251 4.470 0.010 0.000 0.226 282 S C 1.963 176.492 174.600 -0.120 0.000 1.033 282 S CA 1.426 59.576 58.200 -0.083 0.000 1.011 282 S CB -0.203 62.946 63.200 -0.084 0.000 0.852 282 S HN 0.486 nan 8.310 nan 0.000 0.457 283 Q N -0.086 119.680 119.800 -0.058 0.000 2.230 283 Q HA -0.011 4.335 4.340 0.010 0.000 0.202 283 Q C 2.141 178.066 176.000 -0.125 0.000 0.963 283 Q CA 1.165 56.919 55.803 -0.081 0.000 0.866 283 Q CB -0.231 28.491 28.738 -0.026 0.000 0.931 283 Q HN 0.507 nan 8.270 nan 0.000 0.452 284 L N 0.873 122.036 121.223 -0.100 0.000 2.056 284 L HA -0.167 4.179 4.340 0.010 0.000 0.207 284 L C 2.313 178.913 176.870 -0.450 0.000 1.078 284 L CA 1.726 56.465 54.840 -0.168 0.000 0.749 284 L CB -0.395 41.648 42.059 -0.027 0.000 0.901 284 L HN 0.042 nan 8.230 nan 0.000 0.433 285 R N -0.233 119.844 120.500 -0.704 0.000 2.094 285 R HA -0.224 4.122 4.340 0.010 0.000 0.239 285 R C 2.149 178.078 176.300 -0.618 0.000 1.137 285 R CA 1.810 57.215 56.100 -1.158 0.000 0.943 285 R CB -0.554 29.190 30.300 -0.926 0.000 0.850 285 R HN 0.533 nan 8.270 nan 0.000 0.433 286 A N 0.607 123.190 122.820 -0.396 0.000 1.902 286 A HA -0.100 4.226 4.320 0.010 0.000 0.217 286 A C 2.387 179.769 177.584 -0.337 0.000 1.181 286 A CA 1.728 53.585 52.037 -0.300 0.000 0.623 286 A CB -0.801 18.067 19.000 -0.221 0.000 0.818 286 A HN 0.587 nan 8.150 nan 0.000 0.443 287 A N -0.193 122.434 122.820 -0.321 0.000 1.902 287 A HA 0.138 4.463 4.320 0.010 0.000 0.217 287 A C 2.486 179.872 177.584 -0.330 0.000 1.181 287 A CA 2.172 54.015 52.037 -0.324 0.000 0.623 287 A CB -0.942 17.967 19.000 -0.151 0.000 0.818 287 A HN 1.052 nan 8.150 nan 0.000 0.443 288 A N -0.738 121.872 122.820 -0.350 0.000 1.929 288 A HA 0.088 4.414 4.320 0.010 0.000 0.216 288 A C 2.200 179.679 177.584 -0.175 0.000 1.176 288 A CA 1.545 53.403 52.037 -0.297 0.000 0.628 288 A CB -0.793 18.010 19.000 -0.328 0.000 0.816 288 A HN 0.360 nan 8.150 nan 0.000 0.444 289 V N -0.024 119.763 119.914 -0.211 0.000 2.343 289 V HA -0.278 3.848 4.120 0.010 0.000 0.247 289 V C 2.742 178.744 176.094 -0.153 0.000 1.051 289 V CA 2.351 64.568 62.300 -0.139 0.000 1.036 289 V CB -0.722 31.009 31.823 -0.154 0.000 0.654 289 V HN 0.711 nan 8.190 nan 0.000 0.451 290 Q N 0.314 119.948 119.800 -0.277 0.000 2.119 290 Q HA -0.137 4.208 4.340 0.010 0.000 0.201 290 Q C 2.287 178.157 176.000 -0.217 0.000 0.972 290 Q CA 2.147 57.748 55.803 -0.336 0.000 0.847 290 Q CB -0.364 27.956 28.738 -0.698 0.000 0.903 290 Q HN 0.609 nan 8.270 nan 0.000 0.433 291 S N 0.004 115.602 115.700 -0.170 0.000 2.368 291 S HA -0.074 4.402 4.470 0.010 0.000 0.224 291 S C 1.925 176.547 174.600 0.036 0.000 1.029 291 S CA 0.930 59.151 58.200 0.035 0.000 0.988 291 S CB -0.544 62.702 63.200 0.077 0.000 0.838 291 S HN 0.599 nan 8.310 nan 0.000 0.462 292 A N 1.296 124.153 122.820 0.061 0.000 1.933 292 A HA -0.092 4.234 4.320 0.010 0.000 0.218 292 A C 2.292 179.949 177.584 0.121 0.000 1.175 292 A CA 1.926 54.073 52.037 0.184 0.000 0.628 292 A CB -1.245 17.886 19.000 0.218 0.000 0.814 292 A HN 0.463 nan 8.150 nan 0.000 0.444 293 T N 0.517 115.094 114.554 0.037 0.000 2.674 293 T HA -0.140 4.215 4.350 0.010 0.000 0.265 293 T C 1.526 176.222 174.700 -0.006 0.000 1.039 293 T CA 1.590 63.701 62.100 0.017 0.000 1.150 293 T CB -0.482 68.373 68.868 -0.022 0.000 0.864 293 T HN 0.501 nan 8.240 nan 0.000 0.427 294 D N 1.195 121.585 120.400 -0.017 0.000 2.133 294 D HA -0.068 4.578 4.640 0.010 0.000 0.195 294 D C 2.052 178.286 176.300 -0.110 0.000 0.997 294 D CA 0.993 54.979 54.000 -0.023 0.000 0.840 294 D CB -0.410 40.409 40.800 0.032 0.000 0.947 294 D HN 0.325 nan 8.370 nan 0.000 0.452 295 L N -1.408 119.669 121.223 -0.244 0.000 2.209 295 L HA -0.077 4.269 4.340 0.010 0.000 0.207 295 L C 1.295 177.736 176.870 -0.716 0.000 1.094 295 L CA 0.811 55.292 54.840 -0.600 0.000 0.790 295 L CB 0.011 41.444 42.059 -1.043 0.000 0.932 295 L HN 0.052 nan 8.230 nan 0.000 0.447 296 Y N -1.139 119.183 120.300 0.037 0.000 2.540 296 Y HA 0.516 5.067 4.550 0.002 0.000 0.257 296 Y C 0.894 176.805 175.900 0.019 0.000 1.090 296 Y CA -0.235 57.882 58.100 0.028 0.000 1.242 296 Y CB 0.552 39.030 38.460 0.030 0.000 1.325 296 Y HN -0.003 nan 8.280 nan 0.000 0.544 297 G N 0.562 109.428 108.800 0.110 0.000 2.784 297 G HA2 -0.141 3.825 3.960 0.010 0.000 0.686 297 G HA3 -0.141 3.825 3.960 0.010 0.000 0.686 297 G C 0.668 175.607 174.900 0.065 0.000 1.156 297 G CA -0.209 44.933 45.100 0.071 0.000 0.757 297 G HN 0.421 nan 8.290 nan 0.000 0.642 298 S N -0.724 114.997 115.700 0.035 0.000 2.440 298 S HA -0.108 4.367 4.470 0.010 0.000 0.238 298 S C 2.125 176.740 174.600 0.026 0.000 1.010 298 S CA 2.484 60.697 58.200 0.023 0.000 0.972 298 S CB -0.267 62.938 63.200 0.007 0.000 0.774 298 S HN 2.312 nan 8.310 nan 0.000 0.501 299 T N 0.225 114.797 114.554 0.030 0.000 3.163 299 T HA 0.303 4.659 4.350 0.010 0.000 0.252 299 T C 0.639 175.357 174.700 0.031 0.000 1.056 299 T CA 0.029 62.144 62.100 0.025 0.000 0.947 299 T CB -0.470 68.409 68.868 0.019 0.000 1.016 299 T HN 0.511 nan 8.240 nan 0.000 0.554 300 S N 0.730 116.460 115.700 0.049 0.000 2.584 300 S HA 0.169 4.644 4.470 0.010 0.000 0.270 300 S C 1.295 175.906 174.600 0.018 0.000 1.346 300 S CA -0.502 57.727 58.200 0.048 0.000 1.018 300 S CB 1.276 64.539 63.200 0.104 0.000 0.899 300 S HN 0.258 nan 8.310 nan 0.000 0.542 301 Q N 1.042 120.836 119.800 -0.010 0.000 2.112 301 Q HA -0.186 4.160 4.340 0.010 0.000 0.206 301 Q C 1.667 177.644 176.000 -0.039 0.000 0.987 301 Q CA 2.344 58.129 55.803 -0.031 0.000 0.858 301 Q CB -0.657 28.049 28.738 -0.054 0.000 0.905 301 Q HN 0.892 nan 8.270 nan 0.000 0.420 302 E N -0.924 119.233 120.200 -0.073 0.000 2.058 302 E HA -0.152 4.204 4.350 0.010 0.000 0.194 302 E C 1.984 178.606 176.600 0.037 0.000 0.997 302 E CA 1.623 57.980 56.400 -0.071 0.000 0.801 302 E CB -0.346 29.226 29.700 -0.213 0.000 0.746 302 E HN 0.210 nan 8.360 nan 0.000 0.450 303 V N 0.756 120.711 119.914 0.069 0.000 2.427 303 V HA -0.244 3.882 4.120 0.010 0.000 0.248 303 V C 2.144 178.265 176.094 0.045 0.000 1.051 303 V CA 1.729 64.069 62.300 0.066 0.000 1.048 303 V CB -0.742 31.115 31.823 0.057 0.000 0.666 303 V HN 0.364 nan 8.190 nan 0.000 0.456 304 A N -0.697 122.141 122.820 0.029 0.000 1.930 304 A HA -0.162 4.164 4.320 0.010 0.000 0.217 304 A C 2.481 180.082 177.584 0.028 0.000 1.175 304 A CA 2.001 54.052 52.037 0.023 0.000 0.627 304 A CB -0.531 18.476 19.000 0.011 0.000 0.815 304 A HN 0.490 nan 8.150 nan 0.000 0.443 305 S N -0.436 115.276 115.700 0.019 0.000 2.368 305 S HA -0.107 4.369 4.470 0.010 0.000 0.224 305 S C 1.890 176.523 174.600 0.055 0.000 1.029 305 S CA 1.327 59.535 58.200 0.013 0.000 0.988 305 S CB -0.359 62.829 63.200 -0.020 0.000 0.838 305 S HN 0.344 nan 8.310 nan 0.000 0.462 306 V N 2.044 122.016 119.914 0.097 0.000 2.343 306 V HA -0.208 3.918 4.120 0.010 0.000 0.247 306 V C 2.222 178.467 176.094 0.252 0.000 1.051 306 V CA 1.657 64.074 62.300 0.196 0.000 1.036 306 V CB -0.552 31.386 31.823 0.192 0.000 0.654 306 V HN 0.433 nan 8.190 nan 0.000 0.451 307 K N -0.370 120.117 120.400 0.145 0.000 2.057 307 K HA -0.222 4.104 4.320 0.010 0.000 0.207 307 K C 2.297 178.974 176.600 0.129 0.000 1.049 307 K CA 1.592 57.956 56.287 0.128 0.000 0.931 307 K CB -0.231 32.304 32.500 0.058 0.000 0.714 307 K HN 0.501 nan 8.250 nan 0.000 0.440 308 Q N 0.198 120.049 119.800 0.085 0.000 2.084 308 Q HA -0.144 4.202 4.340 0.010 0.000 0.202 308 Q C 2.160 178.197 176.000 0.061 0.000 0.978 308 Q CA 1.633 57.473 55.803 0.062 0.000 0.844 308 Q CB -0.165 28.593 28.738 0.032 0.000 0.898 308 Q HN 0.364 nan 8.270 nan 0.000 0.426 309 A N 0.058 122.902 122.820 0.040 0.000 1.877 309 A HA -0.161 4.165 4.320 0.010 0.000 0.216 309 A C 1.762 179.282 177.584 -0.107 0.000 1.186 309 A CA 1.187 53.190 52.037 -0.058 0.000 0.620 309 A CB -0.762 18.159 19.000 -0.132 0.000 0.822 309 A HN 0.342 nan 8.150 nan 0.000 0.443 310 F N 0.514 120.472 119.950 0.013 0.000 2.234 310 F HA -0.128 4.404 4.527 0.008 0.000 0.299 310 F C 2.075 177.869 175.800 -0.011 0.000 1.087 310 F CA 1.474 59.467 58.000 -0.011 0.000 1.340 310 F CB -0.252 38.728 39.000 -0.033 0.000 1.031 310 F HN 0.190 nan 8.300 nan 0.000 0.500 311 D N 0.241 120.739 120.400 0.163 0.000 2.104 311 D HA -0.192 4.454 4.640 0.010 0.000 0.194 311 D C 2.356 178.722 176.300 0.111 0.000 0.994 311 D CA 1.546 55.612 54.000 0.109 0.000 0.830 311 D CB -0.658 40.198 40.800 0.093 0.000 0.959 311 D HN 0.221 nan 8.370 nan 0.000 0.452 312 A N 0.419 123.314 122.820 0.124 0.000 2.019 312 A HA -0.118 4.208 4.320 0.010 0.000 0.219 312 A C 2.116 179.865 177.584 0.275 0.000 1.164 312 A CA 1.667 53.833 52.037 0.215 0.000 0.644 312 A CB -0.409 18.732 19.000 0.235 0.000 0.805 312 A HN 0.261 nan 8.150 nan 0.000 0.449 313 V N -4.222 115.749 119.914 0.095 0.000 3.514 313 V HA 0.563 4.689 4.120 0.010 0.000 0.301 313 V C 1.160 176.981 176.094 -0.455 0.000 1.346 313 V CA 0.497 62.772 62.300 -0.041 0.000 1.156 313 V CB -0.842 30.969 31.823 -0.020 0.000 1.029 313 V HN 1.426 nan 8.190 nan 0.000 0.428 314 G N 0.111 108.723 108.800 -0.314 0.000 2.136 314 G HA2 -0.197 3.769 3.960 0.010 0.000 0.242 314 G HA3 -0.197 3.769 3.960 0.010 0.000 0.242 314 G C -0.019 174.808 174.900 -0.121 0.000 0.989 314 G CA 0.085 45.007 45.100 -0.298 0.000 0.682 314 G HN 0.887 nan 8.290 nan 0.000 0.522 315 V N 1.727 121.604 119.914 -0.061 0.000 2.350 315 V HA 0.553 4.679 4.120 0.010 0.000 0.276 315 V C 0.300 176.374 176.094 -0.033 0.000 1.028 315 V CA -0.693 61.552 62.300 -0.090 0.000 0.860 315 V CB 1.492 33.391 31.823 0.126 0.000 0.990 315 V HN 0.237 nan 8.190 nan 0.000 0.453 316 K N 0.000 120.338 120.400 -0.103 0.000 2.780 316 K HA 0.000 4.326 4.320 0.010 0.000 0.191 316 K CA 0.000 56.246 56.287 -0.068 0.000 0.838 316 K CB 0.000 32.473 32.500 -0.044 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543