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 2qjp_1_E DATA FIRST_RESID 1 DATA SEQUENCE AGGGHVEDVP FSFEGPFGTF DQHQLQRGLQ VYTEVCAACH GMKFVPIRSL DATA SEQUENCE SEPGGPELPE DQVRAYATQF TVTDEETGED REGKPTDHFP HSALENAPDL DATA SEQUENCE SLMAKARAGF HGPMGTGISQ LFNGIGGPEY IYSVLTGFPE EPPKcAEGHE DATA SEQUENCE PDGFYYNRAF QNGSVPDTcK DANGVKTTAG SWIAMPPPLM DDLVEYADGH DATA SEQUENCE DASVHAMAED VSAFLMWAAE PKLMARKQAG FTAVMFLTVL SVLLYLTNKR DATA SEQUENCE LWAGVK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.538 177.584 -0.077 0.000 1.274 1 A CA 0.000 51.996 52.037 -0.068 0.000 0.836 1 A CB 0.000 18.942 19.000 -0.098 0.000 0.831 2 G N -2.067 106.665 108.800 -0.113 0.000 2.349 2 G HA2 0.605 4.566 3.960 0.002 0.000 0.294 2 G HA3 0.605 4.566 3.960 0.002 0.000 0.294 2 G C -0.457 174.293 174.900 -0.251 0.000 1.380 2 G CA 0.437 45.450 45.100 -0.145 0.000 0.811 2 G HN 1.833 nan 8.290 nan 0.000 0.519 3 G N -0.408 108.155 108.800 -0.396 0.000 2.384 3 G HA2 0.666 4.627 3.960 0.002 0.000 0.316 3 G HA3 0.666 4.627 3.960 0.002 0.000 0.316 3 G C 0.510 175.232 174.900 -0.296 0.000 1.160 3 G CA 0.648 45.209 45.100 -0.898 0.000 0.936 3 G HN 1.046 nan 8.290 nan 0.000 0.455 4 G N 0.553 109.350 108.800 -0.005 0.000 2.582 4 G HA2 0.459 4.420 3.960 0.002 0.000 0.232 4 G HA3 0.459 4.420 3.960 0.002 0.000 0.232 4 G C -0.641 174.448 174.900 0.314 0.000 1.458 4 G CA -0.527 44.673 45.100 0.167 0.000 1.062 4 G HN 0.793 nan 8.290 nan 0.000 0.566 5 H N -1.343 117.805 119.070 0.129 0.000 2.529 5 H HA 0.561 5.118 4.556 0.003 0.000 0.348 5 H C -0.335 175.021 175.328 0.048 0.000 1.079 5 H CA -0.579 55.522 56.048 0.088 0.000 1.198 5 H CB 1.665 31.477 29.762 0.084 0.000 1.521 5 H HN 0.422 nan 8.280 nan 0.000 0.514 6 V N 1.589 121.169 119.914 -0.556 0.000 2.919 6 V HA 0.513 4.634 4.120 0.002 0.000 0.316 6 V C -0.075 175.742 176.094 -0.461 0.000 1.077 6 V CA -1.156 60.900 62.300 -0.407 0.000 0.977 6 V CB 1.963 33.632 31.823 -0.257 0.000 1.039 6 V HN 0.746 nan 8.190 nan 0.000 0.441 7 E N 2.002 122.102 120.200 -0.166 0.000 2.366 7 E HA 0.100 4.451 4.350 0.002 0.000 0.266 7 E C -0.571 176.029 176.600 0.000 0.000 1.015 7 E CA 0.201 56.588 56.400 -0.021 0.000 0.906 7 E CB 0.735 30.531 29.700 0.159 0.000 0.979 7 E HN 0.804 nan 8.360 nan 0.000 0.443 8 D N 3.630 124.053 120.400 0.038 0.000 2.402 8 D HA 0.097 4.738 4.640 0.002 0.000 0.235 8 D C -0.741 175.529 176.300 -0.049 0.000 1.226 8 D CA -0.354 53.713 54.000 0.111 0.000 0.918 8 D CB 0.413 41.331 40.800 0.196 0.000 1.043 8 D HN -0.017 nan 8.370 nan 0.000 0.506 9 V N 6.584 126.390 119.914 -0.180 0.000 2.509 9 V HA 0.270 4.391 4.120 0.002 0.000 0.284 9 V C -1.681 174.154 176.094 -0.432 0.000 1.047 9 V CA -1.296 60.691 62.300 -0.521 0.000 0.952 9 V CB 1.607 32.743 31.823 -1.146 0.000 0.988 9 V HN 0.490 nan 8.190 nan 0.000 0.469 10 P HA 0.253 nan 4.420 nan 0.000 0.219 10 P C -0.382 176.719 177.300 -0.333 0.000 1.832 10 P CA -0.416 62.526 63.100 -0.264 0.000 1.014 10 P CB -0.222 31.375 31.700 -0.173 0.000 1.939 11 F N 1.343 121.080 119.950 -0.355 0.000 2.589 11 F HA -0.081 4.448 4.527 0.002 0.000 0.352 11 F C 2.432 177.859 175.800 -0.621 0.000 1.168 11 F CA 0.764 58.392 58.000 -0.620 0.000 1.353 11 F CB 0.186 38.424 39.000 -1.269 0.000 1.116 11 F HN 0.187 nan 8.300 nan 0.000 0.608 12 S N 2.337 117.877 115.700 -0.266 0.000 2.382 12 S HA -0.267 4.204 4.470 0.002 0.000 0.228 12 S C 1.696 176.206 174.600 -0.150 0.000 1.027 12 S CA 1.456 59.578 58.200 -0.130 0.000 0.991 12 S CB -1.136 62.088 63.200 0.040 0.000 0.823 12 S HN 0.628 nan 8.310 nan 0.000 0.469 13 F N 1.513 121.435 119.950 -0.046 0.000 2.604 13 F HA 0.429 4.958 4.527 0.002 0.000 0.298 13 F C 0.723 176.441 175.800 -0.136 0.000 1.131 13 F CA -0.913 56.951 58.000 -0.226 0.000 1.457 13 F CB -1.149 37.484 39.000 -0.611 0.000 1.095 13 F HN 0.102 nan 8.300 nan 0.000 0.574 14 E N 0.872 121.012 120.200 -0.100 0.000 2.392 14 E HA 0.435 4.786 4.350 0.002 0.000 0.256 14 E C 0.609 177.203 176.600 -0.009 0.000 1.145 14 E CA 0.435 56.840 56.400 0.007 0.000 0.929 14 E CB 0.258 29.935 29.700 -0.037 0.000 0.998 14 E HN 0.448 nan 8.360 nan 0.000 0.442 15 G N 1.862 110.649 108.800 -0.022 0.000 2.722 15 G HA2 -0.153 3.808 3.960 0.002 0.000 0.686 15 G HA3 -0.153 3.808 3.960 0.002 0.000 0.686 15 G C -1.866 172.967 174.900 -0.112 0.000 1.282 15 G CA -0.539 44.531 45.100 -0.051 0.000 0.817 15 G HN 0.452 nan 8.290 nan 0.000 0.605 16 P HA -0.029 nan 4.420 nan 0.000 0.226 16 P C 1.067 178.022 177.300 -0.574 0.000 1.146 16 P CA 1.327 64.145 63.100 -0.469 0.000 0.773 16 P CB -0.022 31.259 31.700 -0.700 0.000 0.772 17 F N -0.384 119.536 119.950 -0.050 0.000 2.724 17 F HA 0.351 4.879 4.527 0.002 0.000 0.306 17 F C 1.949 177.753 175.800 0.006 0.000 1.100 17 F CA -0.446 57.547 58.000 -0.012 0.000 1.255 17 F CB -0.813 38.175 39.000 -0.020 0.000 1.072 17 F HN -0.162 nan 8.300 nan 0.000 0.589 18 G N 0.802 109.673 108.800 0.119 0.000 2.647 18 G HA2 0.373 4.334 3.960 0.002 0.000 0.234 18 G HA3 0.373 4.334 3.960 0.002 0.000 0.234 18 G C -0.052 174.886 174.900 0.063 0.000 1.252 18 G CA 0.572 45.715 45.100 0.072 0.000 0.846 18 G HN 0.223 nan 8.290 nan 0.000 0.589 19 T N -1.762 112.826 114.554 0.056 0.000 2.853 19 T HA 0.559 4.910 4.350 0.002 0.000 0.311 19 T C -0.402 174.344 174.700 0.076 0.000 1.307 19 T CA -0.979 61.153 62.100 0.052 0.000 1.019 19 T CB 1.023 69.965 68.868 0.123 0.000 1.264 19 T HN 0.254 nan 8.240 nan 0.000 0.497 20 F N 1.515 121.598 119.950 0.222 0.000 2.485 20 F HA 0.353 4.881 4.527 0.002 0.000 0.327 20 F C 1.293 177.180 175.800 0.146 0.000 1.203 20 F CA 0.031 58.170 58.000 0.232 0.000 1.295 20 F CB 0.466 39.556 39.000 0.150 0.000 1.191 20 F HN 0.675 nan 8.300 nan 0.000 0.588 21 D N 2.018 122.641 120.400 0.372 0.000 2.454 21 D HA 0.079 4.720 4.640 0.002 0.000 0.225 21 D C 0.786 177.155 176.300 0.116 0.000 1.081 21 D CA -0.195 53.929 54.000 0.206 0.000 0.864 21 D CB 1.011 41.925 40.800 0.189 0.000 1.040 21 D HN 0.703 nan 8.370 nan 0.000 0.517 22 Q N 2.713 122.516 119.800 0.006 0.000 2.118 22 Q HA -0.289 4.052 4.340 0.002 0.000 0.211 22 Q C 0.825 176.669 176.000 -0.260 0.000 0.998 22 Q CA 2.029 57.723 55.803 -0.181 0.000 0.872 22 Q CB 0.049 28.616 28.738 -0.284 0.000 0.925 22 Q HN 0.675 nan 8.270 nan 0.000 0.414 23 H N -0.845 118.191 119.070 -0.056 0.000 2.395 23 H HA -0.083 4.474 4.556 0.002 0.000 0.299 23 H C 2.085 177.329 175.328 -0.140 0.000 1.070 23 H CA 1.397 57.381 56.048 -0.107 0.000 1.356 23 H CB 0.016 29.714 29.762 -0.106 0.000 1.401 23 H HN 0.380 nan 8.280 nan 0.000 0.524 24 Q N 1.013 120.827 119.800 0.023 0.000 2.030 24 Q HA -0.155 4.187 4.340 0.002 0.000 0.204 24 Q C 2.001 178.012 176.000 0.018 0.000 0.986 24 Q CA 1.581 57.389 55.803 0.008 0.000 0.843 24 Q CB -0.124 28.690 28.738 0.127 0.000 0.904 24 Q HN 0.482 nan 8.270 nan 0.000 0.420 25 L N 0.221 121.461 121.223 0.027 0.000 2.081 25 L HA -0.254 4.088 4.340 0.002 0.000 0.212 25 L C 2.659 179.433 176.870 -0.160 0.000 1.080 25 L CA 1.516 56.348 54.840 -0.013 0.000 0.754 25 L CB -0.547 41.405 42.059 -0.179 0.000 0.893 25 L HN 0.408 nan 8.230 nan 0.000 0.433 26 Q N -0.173 119.519 119.800 -0.180 0.000 2.050 26 Q HA -0.170 4.171 4.340 0.002 0.000 0.202 26 Q C 2.467 178.367 176.000 -0.167 0.000 0.980 26 Q CA 1.503 57.184 55.803 -0.203 0.000 0.840 26 Q CB 0.055 28.701 28.738 -0.153 0.000 0.898 26 Q HN 0.367 nan 8.270 nan 0.000 0.424 27 R N -0.780 119.640 120.500 -0.133 0.000 2.073 27 R HA -0.113 4.229 4.340 0.002 0.000 0.234 27 R C 2.333 178.666 176.300 0.056 0.000 1.134 27 R CA 1.227 57.297 56.100 -0.051 0.000 0.952 27 R CB -0.666 29.434 30.300 -0.334 0.000 0.850 27 R HN 0.360 nan 8.270 nan 0.000 0.433 28 G N 1.807 110.603 108.800 -0.008 0.000 2.476 28 G HA2 -0.282 3.679 3.960 0.002 0.000 0.218 28 G HA3 -0.282 3.679 3.960 0.002 0.000 0.218 28 G C 1.360 176.034 174.900 -0.377 0.000 1.164 28 G CA 0.706 45.809 45.100 0.005 0.000 0.768 28 G HN 0.241 nan 8.290 nan 0.000 0.560 29 L N 0.304 121.004 121.223 -0.871 0.000 2.127 29 L HA -0.056 4.285 4.340 0.002 0.000 0.211 29 L C 2.524 179.190 176.870 -0.341 0.000 1.089 29 L CA 2.389 56.535 54.840 -1.157 0.000 0.757 29 L CB -0.712 40.827 42.059 -0.866 0.000 0.899 29 L HN 0.385 nan 8.230 nan 0.000 0.434 30 Q N -1.013 118.689 119.800 -0.164 0.000 2.083 30 Q HA -0.121 4.220 4.340 0.002 0.000 0.198 30 Q C 2.092 178.107 176.000 0.025 0.000 0.969 30 Q CA 1.882 57.676 55.803 -0.014 0.000 0.838 30 Q CB 0.071 28.849 28.738 0.067 0.000 0.900 30 Q HN 0.526 nan 8.270 nan 0.000 0.436 31 V N 0.425 120.371 119.914 0.054 0.000 2.261 31 V HA -0.284 3.837 4.120 0.002 0.000 0.246 31 V C 2.066 178.211 176.094 0.085 0.000 1.047 31 V CA 2.089 64.430 62.300 0.069 0.000 1.015 31 V CB -0.981 30.920 31.823 0.130 0.000 0.642 31 V HN 0.465 nan 8.190 nan 0.000 0.446 32 Y N 1.888 122.219 120.300 0.052 0.000 2.128 32 Y HA -0.293 4.258 4.550 0.002 0.000 0.284 32 Y C 2.629 178.629 175.900 0.167 0.000 1.154 32 Y CA 2.350 60.534 58.100 0.141 0.000 1.149 32 Y CB -0.835 37.782 38.460 0.261 0.000 0.976 32 Y HN 0.273 nan 8.280 nan 0.000 0.505 33 T N 0.106 114.651 114.554 -0.015 0.000 2.708 33 T HA -0.176 4.176 4.350 0.002 0.000 0.266 33 T C 1.543 176.222 174.700 -0.034 0.000 1.037 33 T CA 1.911 64.033 62.100 0.036 0.000 1.146 33 T CB -0.233 68.799 68.868 0.274 0.000 0.865 33 T HN 0.461 nan 8.240 nan 0.000 0.435 34 E N 0.010 120.197 120.200 -0.022 0.000 2.385 34 E HA 0.067 4.419 4.350 0.002 0.000 0.194 34 E C 1.676 178.247 176.600 -0.047 0.000 1.013 34 E CA 0.196 56.578 56.400 -0.030 0.000 0.866 34 E CB 0.296 29.983 29.700 -0.023 0.000 0.832 34 E HN 0.306 nan 8.360 nan 0.000 0.500 35 V N -0.621 119.256 119.914 -0.061 0.000 3.240 35 V HA -0.114 4.008 4.120 0.002 0.000 0.218 35 V C 2.179 178.245 176.094 -0.046 0.000 1.190 35 V CA 0.390 62.665 62.300 -0.041 0.000 1.280 35 V CB -0.496 31.322 31.823 -0.009 0.000 1.244 35 V HN 0.333 nan 8.190 nan 0.000 0.512 36 C N 1.816 121.087 119.300 -0.048 0.000 2.413 36 C HA -0.097 4.364 4.460 0.002 0.000 0.277 36 C C 3.106 178.069 174.990 -0.045 0.000 1.228 36 C CA 0.932 59.968 59.018 0.031 0.000 1.731 36 C CB -1.564 26.259 27.740 0.138 0.000 2.042 36 C HN 0.667 nan 8.230 nan 0.000 0.468 37 A N 0.932 123.495 122.820 -0.429 0.000 2.104 37 A HA -0.112 4.209 4.320 0.002 0.000 0.223 37 A C 2.289 179.858 177.584 -0.026 0.000 1.164 37 A CA 2.282 54.147 52.037 -0.285 0.000 0.659 37 A CB -0.817 17.976 19.000 -0.344 0.000 0.808 37 A HN 0.741 nan 8.150 nan 0.000 0.465 38 A N -1.939 120.861 122.820 -0.034 0.000 1.972 38 A HA -0.099 4.222 4.320 0.002 0.000 0.219 38 A C 2.087 179.664 177.584 -0.010 0.000 1.169 38 A CA 1.862 53.892 52.037 -0.010 0.000 0.635 38 A CB -0.672 18.314 19.000 -0.023 0.000 0.810 38 A HN 0.688 nan 8.150 nan 0.000 0.446 39 C N -2.856 116.432 119.300 -0.021 0.000 2.878 39 C HA 0.318 4.780 4.460 0.002 0.000 0.490 39 C C 0.826 175.732 174.990 -0.140 0.000 1.339 39 C CA -0.740 58.212 59.018 -0.109 0.000 2.353 39 C CB -0.622 26.990 27.740 -0.213 0.000 3.174 39 C HN 0.549 nan 8.230 nan 0.000 0.569 40 H N 0.576 119.689 119.070 0.071 0.000 2.482 40 H HA 0.524 5.081 4.556 0.002 0.000 0.344 40 H C 0.196 175.650 175.328 0.210 0.000 1.151 40 H CA 0.851 56.980 56.048 0.135 0.000 1.300 40 H CB 1.230 31.110 29.762 0.197 0.000 1.494 40 H HN 0.447 nan 8.280 nan 0.000 0.542 41 G N 0.265 109.251 108.800 0.311 0.000 2.788 41 G HA2 0.526 4.488 3.960 0.002 0.000 0.293 41 G HA3 0.526 4.488 3.960 0.002 0.000 0.293 41 G C -0.396 174.600 174.900 0.160 0.000 1.305 41 G CA -0.768 44.491 45.100 0.265 0.000 1.005 41 G HN 0.555 nan 8.290 nan 0.000 0.496 42 M N 0.941 120.590 119.600 0.082 0.000 3.951 42 M HA 0.132 4.614 4.480 0.002 0.000 0.444 42 M C 1.243 177.522 176.300 -0.034 0.000 1.957 42 M CA -0.283 54.971 55.300 -0.076 0.000 0.521 42 M CB 1.432 33.810 32.600 -0.369 0.000 1.436 42 M HN 0.803 nan 8.290 nan 0.000 0.525 43 K N -0.235 120.089 120.400 -0.127 0.000 2.293 43 K HA -0.123 4.198 4.320 0.002 0.000 0.204 43 K C 0.368 176.610 176.600 -0.597 0.000 1.045 43 K CA 1.907 58.014 56.287 -0.299 0.000 0.933 43 K CB -0.263 32.034 32.500 -0.338 0.000 0.736 43 K HN 0.330 nan 8.250 nan 0.000 0.463 44 F N 1.142 121.007 119.950 -0.142 0.000 2.695 44 F HA 0.208 4.736 4.527 0.002 0.000 0.303 44 F C 0.127 175.885 175.800 -0.071 0.000 1.091 44 F CA -0.584 57.276 58.000 -0.234 0.000 1.300 44 F CB 0.728 39.624 39.000 -0.173 0.000 1.071 44 F HN -0.255 nan 8.300 nan 0.000 0.578 45 V N 4.209 124.246 119.914 0.205 0.000 2.333 45 V HA 0.279 4.401 4.120 0.002 0.000 0.274 45 V C -2.156 174.290 176.094 0.588 0.000 1.028 45 V CA -1.990 60.499 62.300 0.314 0.000 0.851 45 V CB 1.012 32.919 31.823 0.140 0.000 1.000 45 V HN -0.110 nan 8.190 nan 0.000 0.456 46 P HA 0.295 nan 4.420 nan 0.000 0.282 46 P C 1.108 178.495 177.300 0.145 0.000 1.262 46 P CA -0.131 63.023 63.100 0.090 0.000 0.773 46 P CB 1.402 33.081 31.700 -0.035 0.000 0.879 47 I N 3.934 124.474 120.570 -0.050 0.000 2.248 47 I HA -0.313 3.858 4.170 0.002 0.000 0.248 47 I C 2.507 178.693 176.117 0.114 0.000 1.107 47 I CA 1.643 62.892 61.300 -0.085 0.000 1.373 47 I CB -0.608 37.247 38.000 -0.243 0.000 1.055 47 I HN 0.442 nan 8.210 nan 0.000 0.418 48 R N 1.379 121.916 120.500 0.060 0.000 2.303 48 R HA -0.105 4.237 4.340 0.002 0.000 0.225 48 R C 1.868 178.247 176.300 0.133 0.000 1.114 48 R CA 1.498 57.644 56.100 0.077 0.000 1.007 48 R CB -0.821 29.496 30.300 0.029 0.000 0.861 48 R HN 0.446 nan 8.270 nan 0.000 0.471 49 S N 0.655 116.484 115.700 0.215 0.000 2.562 49 S HA 0.076 4.548 4.470 0.002 0.000 0.221 49 S C 1.805 176.639 174.600 0.391 0.000 0.975 49 S CA 0.044 58.425 58.200 0.301 0.000 0.918 49 S CB -0.142 63.251 63.200 0.323 0.000 0.772 49 S HN 0.305 nan 8.310 nan 0.000 0.531 50 L N 1.350 122.764 121.223 0.319 0.000 2.456 50 L HA 0.011 4.352 4.340 0.002 0.000 0.224 50 L C 2.114 178.987 176.870 0.006 0.000 1.148 50 L CA 0.797 55.727 54.840 0.150 0.000 0.825 50 L CB -0.434 41.719 42.059 0.157 0.000 0.937 50 L HN 0.380 nan 8.230 nan 0.000 0.450 51 S N -1.568 114.168 115.700 0.060 0.000 2.475 51 S HA 0.034 4.505 4.470 0.002 0.000 0.224 51 S C 0.515 175.130 174.600 0.025 0.000 1.042 51 S CA -0.173 58.039 58.200 0.020 0.000 0.935 51 S CB 0.061 63.282 63.200 0.035 0.000 0.801 51 S HN 0.404 nan 8.310 nan 0.000 0.509 52 E N 3.321 123.567 120.200 0.077 0.000 2.437 52 E HA 0.077 4.428 4.350 0.002 0.000 0.263 52 E C -2.419 174.218 176.600 0.062 0.000 1.030 52 E CA -1.320 55.132 56.400 0.087 0.000 0.934 52 E CB -0.157 29.629 29.700 0.145 0.000 0.943 52 E HN 0.210 nan 8.360 nan 0.000 0.444 53 P HA -0.080 nan 4.420 nan 0.000 0.269 53 P C 0.634 177.983 177.300 0.083 0.000 1.217 53 P CA 0.492 63.619 63.100 0.046 0.000 0.783 53 P CB 0.478 32.209 31.700 0.052 0.000 0.898 54 G N -0.263 108.581 108.800 0.073 0.000 2.162 54 G HA2 -0.114 3.847 3.960 0.002 0.000 0.260 54 G HA3 -0.114 3.847 3.960 0.002 0.000 0.260 54 G C 0.409 175.340 174.900 0.052 0.000 0.976 54 G CA 0.160 45.348 45.100 0.147 0.000 0.655 54 G HN 0.949 nan 8.290 nan 0.000 0.533 55 G N -0.953 107.722 108.800 -0.209 0.000 3.195 55 G HA2 0.710 4.671 3.960 0.002 0.000 0.217 55 G HA3 0.710 4.671 3.960 0.002 0.000 0.217 55 G C -1.570 172.905 174.900 -0.708 0.000 1.166 55 G CA 0.199 44.777 45.100 -0.870 0.000 0.812 55 G HN 0.019 nan 8.290 nan 0.000 0.617 56 P HA 0.049 nan 4.420 nan 0.000 0.218 56 P C -0.033 177.061 177.300 -0.342 0.000 1.149 56 P CA 1.172 63.959 63.100 -0.520 0.000 0.817 56 P CB 0.088 31.485 31.700 -0.505 0.000 0.785 57 E N -1.904 118.119 120.200 -0.296 0.000 2.389 57 E HA -0.174 4.177 4.350 0.002 0.000 0.243 57 E C -0.353 176.168 176.600 -0.132 0.000 1.154 57 E CA -0.194 56.106 56.400 -0.167 0.000 0.723 57 E CB -1.800 27.816 29.700 -0.139 0.000 1.261 57 E HN 0.321 nan 8.360 nan 0.000 0.390 58 L N -0.031 121.113 121.223 -0.131 0.000 2.473 58 L HA 0.207 4.548 4.340 0.002 0.000 0.268 58 L C -1.714 175.124 176.870 -0.053 0.000 1.215 58 L CA -1.419 53.363 54.840 -0.097 0.000 0.823 58 L CB -0.267 41.730 42.059 -0.103 0.000 1.099 58 L HN -0.131 nan 8.230 nan 0.000 0.483 59 P HA 0.109 nan 4.420 nan 0.000 0.276 59 P C 0.165 177.463 177.300 -0.003 0.000 1.235 59 P CA -0.252 62.838 63.100 -0.017 0.000 0.772 59 P CB 0.670 32.362 31.700 -0.013 0.000 0.871 60 E N 2.169 122.372 120.200 0.005 0.000 2.164 60 E HA -0.309 4.042 4.350 0.002 0.000 0.206 60 E C 1.318 177.930 176.600 0.020 0.000 1.032 60 E CA 1.900 58.309 56.400 0.015 0.000 0.832 60 E CB -0.192 29.517 29.700 0.014 0.000 0.742 60 E HN 0.653 nan 8.360 nan 0.000 0.460 61 D N 0.299 120.708 120.400 0.015 0.000 2.219 61 D HA -0.190 4.452 4.640 0.002 0.000 0.205 61 D C 1.742 178.058 176.300 0.026 0.000 0.970 61 D CA 0.889 54.900 54.000 0.018 0.000 0.851 61 D CB -0.319 40.488 40.800 0.012 0.000 0.943 61 D HN 0.296 nan 8.370 nan 0.000 0.488 62 Q N 0.513 120.326 119.800 0.021 0.000 2.016 62 Q HA -0.072 4.270 4.340 0.002 0.000 0.200 62 Q C 2.698 178.737 176.000 0.065 0.000 0.978 62 Q CA 1.137 56.956 55.803 0.028 0.000 0.833 62 Q CB -0.015 28.722 28.738 -0.001 0.000 0.895 62 Q HN 0.183 nan 8.270 nan 0.000 0.427 63 V N 1.239 121.188 119.914 0.058 0.000 2.324 63 V HA -0.323 3.798 4.120 0.002 0.000 0.250 63 V C 2.364 178.543 176.094 0.141 0.000 1.060 63 V CA 2.186 64.554 62.300 0.112 0.000 1.042 63 V CB -0.692 31.178 31.823 0.078 0.000 0.650 63 V HN 0.346 nan 8.190 nan 0.000 0.450 64 R N 0.072 120.620 120.500 0.080 0.000 2.081 64 R HA -0.139 4.202 4.340 0.002 0.000 0.235 64 R C 2.306 178.638 176.300 0.053 0.000 1.131 64 R CA 1.569 57.702 56.100 0.055 0.000 0.960 64 R CB -0.389 29.930 30.300 0.031 0.000 0.856 64 R HN 0.500 nan 8.270 nan 0.000 0.436 65 A N 0.046 122.903 122.820 0.061 0.000 1.898 65 A HA -0.206 4.115 4.320 0.002 0.000 0.216 65 A C 1.957 179.576 177.584 0.059 0.000 1.181 65 A CA 1.190 53.255 52.037 0.045 0.000 0.620 65 A CB -0.822 18.204 19.000 0.044 0.000 0.819 65 A HN 0.579 nan 8.150 nan 0.000 0.442 66 Y N 0.827 121.108 120.300 -0.033 0.000 2.070 66 Y HA -0.142 4.409 4.550 0.002 0.000 0.280 66 Y C 2.631 178.478 175.900 -0.089 0.000 1.148 66 Y CA 1.342 59.410 58.100 -0.052 0.000 1.125 66 Y CB -0.819 37.648 38.460 0.011 0.000 0.975 66 Y HN 0.291 nan 8.280 nan 0.000 0.492 67 A N -0.695 122.095 122.820 -0.051 0.000 2.139 67 A HA -0.224 4.097 4.320 0.002 0.000 0.221 67 A C 2.157 179.683 177.584 -0.096 0.000 1.159 67 A CA 2.135 54.147 52.037 -0.041 0.000 0.662 67 A CB -1.339 17.686 19.000 0.041 0.000 0.796 67 A HN 0.594 nan 8.150 nan 0.000 0.463 68 T N 0.824 115.297 114.554 -0.136 0.000 2.652 68 T HA -0.256 4.095 4.350 0.002 0.000 0.267 68 T C 1.994 176.576 174.700 -0.197 0.000 1.039 68 T CA 1.769 63.796 62.100 -0.122 0.000 1.153 68 T CB -0.433 68.380 68.868 -0.091 0.000 0.863 68 T HN 0.914 nan 8.240 nan 0.000 0.428 69 Q N 0.289 119.862 119.800 -0.378 0.000 2.515 69 Q HA -0.059 4.283 4.340 0.002 0.000 0.215 69 Q C -0.299 175.425 176.000 -0.460 0.000 0.983 69 Q CA 0.747 56.283 55.803 -0.445 0.000 0.905 69 Q CB -0.531 27.864 28.738 -0.572 0.000 0.961 69 Q HN 0.397 nan 8.270 nan 0.000 0.503 70 F N 1.113 120.968 119.950 -0.159 0.000 2.399 70 F HA 0.367 4.896 4.527 0.002 0.000 0.334 70 F C 0.293 176.038 175.800 -0.091 0.000 1.097 70 F CA -0.848 57.077 58.000 -0.125 0.000 1.076 70 F CB 1.884 40.791 39.000 -0.156 0.000 1.162 70 F HN -0.283 nan 8.300 nan 0.000 0.495 71 T N 3.367 118.007 114.554 0.143 0.000 2.767 71 T HA 0.619 4.971 4.350 0.002 0.000 0.284 71 T C -0.541 174.184 174.700 0.042 0.000 0.973 71 T CA -0.448 61.687 62.100 0.058 0.000 0.996 71 T CB 0.939 69.827 68.868 0.033 0.000 0.927 71 T HN 0.282 nan 8.240 nan 0.000 0.456 72 V N 3.091 123.012 119.914 0.012 0.000 2.823 72 V HA 0.462 4.583 4.120 0.002 0.000 0.312 72 V C 0.277 176.358 176.094 -0.023 0.000 1.072 72 V CA -0.970 61.317 62.300 -0.022 0.000 0.937 72 V CB 2.334 34.136 31.823 -0.036 0.000 1.013 72 V HN 0.853 nan 8.190 nan 0.000 0.430 73 T N 2.943 117.477 114.554 -0.034 0.000 2.727 73 T HA 0.205 4.556 4.350 0.002 0.000 0.298 73 T C -0.020 174.665 174.700 -0.025 0.000 0.942 73 T CA 0.038 62.123 62.100 -0.024 0.000 0.997 73 T CB 0.376 69.229 68.868 -0.024 0.000 0.917 73 T HN 0.875 nan 8.240 nan 0.000 0.487 74 D N 2.063 122.452 120.400 -0.018 0.000 2.341 74 D HA -0.060 4.581 4.640 0.002 0.000 0.233 74 D C 0.907 177.198 176.300 -0.014 0.000 1.270 74 D CA 0.520 54.510 54.000 -0.016 0.000 0.883 74 D CB 0.659 41.452 40.800 -0.012 0.000 1.207 74 D HN 0.578 nan 8.370 nan 0.000 0.471 75 E N 0.107 120.301 120.200 -0.011 0.000 2.499 75 E HA 0.127 4.478 4.350 0.002 0.000 0.199 75 E C 0.179 176.778 176.600 -0.002 0.000 1.016 75 E CA 0.049 56.446 56.400 -0.006 0.000 0.933 75 E CB 0.780 30.478 29.700 -0.003 0.000 1.050 75 E HN 0.411 nan 8.360 nan 0.000 0.462 76 E N -0.957 119.241 120.200 -0.004 0.000 3.297 76 E HA 0.022 4.373 4.350 0.002 0.000 0.232 76 E C 1.378 177.976 176.600 -0.003 0.000 1.143 76 E CA 0.312 56.711 56.400 -0.002 0.000 1.741 76 E CB 0.313 30.012 29.700 -0.002 0.000 1.925 76 E HN -0.067 nan 8.360 nan 0.000 0.924 77 T N -0.016 114.536 114.554 -0.004 0.000 2.897 77 T HA -0.072 4.279 4.350 0.002 0.000 0.271 77 T C 1.578 176.275 174.700 -0.004 0.000 1.084 77 T CA 1.278 63.376 62.100 -0.004 0.000 1.123 77 T CB -0.416 68.448 68.868 -0.005 0.000 0.865 77 T HN 0.497 nan 8.240 nan 0.000 0.496 78 G N 1.307 110.104 108.800 -0.004 0.000 2.284 78 G HA2 -0.326 3.635 3.960 0.002 0.000 0.268 78 G HA3 -0.326 3.635 3.960 0.002 0.000 0.268 78 G C 0.208 175.105 174.900 -0.005 0.000 0.980 78 G CA 0.914 46.011 45.100 -0.004 0.000 0.631 78 G HN 0.555 nan 8.290 nan 0.000 0.548 79 E N 0.345 120.542 120.200 -0.005 0.000 3.188 79 E HA 0.498 4.850 4.350 0.002 0.000 0.262 79 E C -0.561 176.035 176.600 -0.007 0.000 1.341 79 E CA -0.442 55.954 56.400 -0.005 0.000 1.140 79 E CB 0.310 30.007 29.700 -0.005 0.000 1.306 79 E HN 0.335 nan 8.360 nan 0.000 0.694 80 D N -0.627 119.770 120.400 -0.006 0.000 2.269 80 D HA 0.429 5.071 4.640 0.002 0.000 0.244 80 D C -0.526 175.770 176.300 -0.006 0.000 0.992 80 D CA -0.444 53.553 54.000 -0.006 0.000 0.894 80 D CB 1.221 42.018 40.800 -0.004 0.000 1.248 80 D HN 0.338 nan 8.370 nan 0.000 0.468 81 R N -0.650 119.847 120.500 -0.005 0.000 2.756 81 R HA 0.470 4.812 4.340 0.002 0.000 0.273 81 R C -1.072 175.227 176.300 -0.003 0.000 1.030 81 R CA -1.010 55.086 56.100 -0.006 0.000 0.887 81 R CB 1.001 31.296 30.300 -0.008 0.000 1.274 81 R HN 0.191 nan 8.270 nan 0.000 0.461 82 E N 0.292 120.488 120.200 -0.006 0.000 2.373 82 E HA 0.220 4.572 4.350 0.002 0.000 0.263 82 E C 0.058 176.660 176.600 0.004 0.000 1.073 82 E CA -0.294 56.102 56.400 -0.005 0.000 0.894 82 E CB 0.903 30.593 29.700 -0.017 0.000 1.008 82 E HN 0.637 nan 8.360 nan 0.000 0.420 83 G N 2.112 110.927 108.800 0.025 0.000 2.365 83 G HA2 0.094 4.056 3.960 0.002 0.000 0.249 83 G HA3 0.094 4.056 3.960 0.002 0.000 0.249 83 G C -0.384 174.520 174.900 0.007 0.000 1.288 83 G CA -0.282 44.841 45.100 0.038 0.000 0.887 83 G HN 0.286 nan 8.290 nan 0.000 0.524 84 K N 3.115 123.506 120.400 -0.015 0.000 2.118 84 K HA 0.299 4.620 4.320 0.002 0.000 0.254 84 K C -1.839 174.742 176.600 -0.031 0.000 0.961 84 K CA -1.804 54.471 56.287 -0.019 0.000 0.876 84 K CB 2.323 34.806 32.500 -0.027 0.000 1.077 84 K HN 0.084 nan 8.250 nan 0.000 0.440 85 P HA -0.154 nan 4.420 nan 0.000 0.228 85 P C 0.709 177.974 177.300 -0.059 0.000 1.151 85 P CA 1.112 64.202 63.100 -0.016 0.000 0.770 85 P CB 0.072 31.780 31.700 0.014 0.000 0.786 86 T N -5.491 109.019 114.554 -0.072 0.000 3.118 86 T HA 0.017 4.368 4.350 0.002 0.000 0.260 86 T C 0.620 175.204 174.700 -0.193 0.000 1.139 86 T CA 0.139 62.174 62.100 -0.109 0.000 1.085 86 T CB -0.503 68.321 68.868 -0.074 0.000 0.934 86 T HN -0.047 nan 8.240 nan 0.000 0.518 87 D N 1.337 121.631 120.400 -0.177 0.000 2.312 87 D HA 0.267 4.909 4.640 0.002 0.000 0.248 87 D C 0.136 176.263 176.300 -0.288 0.000 1.086 87 D CA -0.275 53.598 54.000 -0.213 0.000 0.948 87 D CB 0.635 41.347 40.800 -0.147 0.000 1.162 87 D HN 0.305 nan 8.370 nan 0.000 0.446 88 H N 0.256 119.251 119.070 -0.125 0.000 2.488 88 H HA 0.197 4.754 4.556 0.002 0.000 0.347 88 H C 0.236 175.446 175.328 -0.197 0.000 1.174 88 H CA -0.339 55.657 56.048 -0.087 0.000 1.307 88 H CB 0.424 30.158 29.762 -0.047 0.000 1.517 88 H HN 0.203 nan 8.280 nan 0.000 0.554 89 F N 2.418 122.340 119.950 -0.047 0.000 2.539 89 F HA 0.045 4.574 4.527 0.002 0.000 0.340 89 F C -1.297 174.344 175.800 -0.265 0.000 1.185 89 F CA -0.982 56.861 58.000 -0.261 0.000 1.333 89 F CB -0.126 38.846 39.000 -0.047 0.000 1.152 89 F HN 0.372 nan 8.300 nan 0.000 0.602 90 P HA 0.046 nan 4.420 nan 0.000 0.275 90 P C -0.666 176.646 177.300 0.021 0.000 1.266 90 P CA -0.210 62.798 63.100 -0.153 0.000 0.793 90 P CB 0.479 32.083 31.700 -0.160 0.000 1.074 91 H N -1.102 117.943 119.070 -0.043 0.000 2.679 91 H HA 0.135 4.692 4.556 0.002 0.000 0.369 91 H C 0.557 175.887 175.328 0.003 0.000 1.178 91 H CA -0.041 55.980 56.048 -0.045 0.000 1.419 91 H CB -0.165 29.562 29.762 -0.059 0.000 1.458 91 H HN 0.300 nan 8.280 nan 0.000 0.605 92 S N 0.944 116.724 115.700 0.133 0.000 2.563 92 S HA 0.084 4.555 4.470 0.002 0.000 0.294 92 S C 1.317 175.948 174.600 0.052 0.000 1.279 92 S CA 0.039 58.287 58.200 0.079 0.000 1.069 92 S CB 0.654 63.865 63.200 0.019 0.000 0.828 92 S HN 0.759 nan 8.310 nan 0.000 0.497 93 A N 3.287 126.130 122.820 0.038 0.000 1.968 93 A HA 0.056 4.377 4.320 0.002 0.000 0.217 93 A C 0.866 178.445 177.584 -0.008 0.000 1.169 93 A CA 0.699 52.750 52.037 0.024 0.000 0.638 93 A CB -0.165 18.849 19.000 0.025 0.000 0.812 93 A HN 0.606 nan 8.150 nan 0.000 0.446 94 L N 0.695 121.891 121.223 -0.046 0.000 2.268 94 L HA 0.216 4.557 4.340 0.002 0.000 0.289 94 L C 1.221 178.053 176.870 -0.064 0.000 1.064 94 L CA 0.003 54.802 54.840 -0.068 0.000 0.824 94 L CB 0.213 42.201 42.059 -0.119 0.000 1.202 94 L HN 0.526 nan 8.230 nan 0.000 0.433 95 E N 3.304 123.483 120.200 -0.035 0.000 2.172 95 E HA -0.317 4.034 4.350 0.002 0.000 0.213 95 E C 0.594 177.176 176.600 -0.030 0.000 1.051 95 E CA 2.118 58.502 56.400 -0.025 0.000 0.860 95 E CB 0.178 29.872 29.700 -0.012 0.000 0.755 95 E HN 0.908 nan 8.360 nan 0.000 0.462 96 N N -0.135 118.543 118.700 -0.038 0.000 2.314 96 N HA 0.071 4.812 4.740 0.002 0.000 0.200 96 N C -0.489 174.991 175.510 -0.051 0.000 1.135 96 N CA 0.467 53.502 53.050 -0.026 0.000 0.835 96 N CB 0.406 38.886 38.487 -0.012 0.000 0.989 96 N HN 0.070 nan 8.380 nan 0.000 0.478 97 A N 2.583 125.332 122.820 -0.117 0.000 2.310 97 A HA 0.395 4.716 4.320 0.002 0.000 0.300 97 A C -2.062 175.491 177.584 -0.052 0.000 1.269 97 A CA -1.326 50.566 52.037 -0.242 0.000 0.909 97 A CB 0.303 18.956 19.000 -0.577 0.000 1.144 97 A HN 0.163 nan 8.150 nan 0.000 0.540 98 P HA 0.031 nan 4.420 nan 0.000 0.270 98 P C -0.498 176.937 177.300 0.225 0.000 1.223 98 P CA -0.066 63.123 63.100 0.148 0.000 0.785 98 P CB 0.567 32.358 31.700 0.152 0.000 0.923 99 D N 0.398 120.871 120.400 0.121 0.000 2.390 99 D HA 0.075 4.717 4.640 0.002 0.000 0.249 99 D C 0.918 177.265 176.300 0.078 0.000 1.144 99 D CA -0.096 53.962 54.000 0.098 0.000 0.880 99 D CB 0.133 40.952 40.800 0.032 0.000 1.182 99 D HN 0.221 nan 8.370 nan 0.000 0.451 100 L N 2.634 123.878 121.223 0.034 0.000 2.592 100 L HA 0.050 4.391 4.340 0.002 0.000 0.227 100 L C 2.041 178.814 176.870 -0.163 0.000 1.127 100 L CA -0.131 54.660 54.840 -0.082 0.000 0.884 100 L CB -0.094 41.879 42.059 -0.144 0.000 1.065 100 L HN 0.396 nan 8.230 nan 0.000 0.457 101 S N 0.844 116.475 115.700 -0.115 0.000 2.380 101 S HA -0.158 4.313 4.470 0.002 0.000 0.229 101 S C 1.631 176.140 174.600 -0.152 0.000 1.043 101 S CA 1.523 59.643 58.200 -0.133 0.000 1.038 101 S CB -0.092 63.163 63.200 0.092 0.000 0.872 101 S HN 0.408 nan 8.310 nan 0.000 0.456 102 L N -0.126 121.050 121.223 -0.080 0.000 2.906 102 L HA 0.324 4.665 4.340 0.002 0.000 0.255 102 L C 1.576 178.390 176.870 -0.094 0.000 1.166 102 L CA -0.161 54.611 54.840 -0.113 0.000 0.977 102 L CB -0.049 41.946 42.059 -0.105 0.000 1.313 102 L HN 0.197 nan 8.230 nan 0.000 0.549 103 M N 1.205 120.758 119.600 -0.078 0.000 2.143 103 M HA -0.211 4.270 4.480 0.002 0.000 0.258 103 M C 2.167 178.447 176.300 -0.033 0.000 1.071 103 M CA 2.255 57.531 55.300 -0.041 0.000 1.088 103 M CB -0.339 32.236 32.600 -0.041 0.000 1.360 103 M HN 0.250 nan 8.290 nan 0.000 0.404 104 A N -1.339 121.436 122.820 -0.076 0.000 2.216 104 A HA -0.101 4.220 4.320 0.002 0.000 0.214 104 A C 2.080 179.627 177.584 -0.062 0.000 1.160 104 A CA 1.354 53.354 52.037 -0.062 0.000 0.725 104 A CB -0.517 18.407 19.000 -0.127 0.000 0.784 104 A HN 0.607 nan 8.150 nan 0.000 0.472 105 K N -1.513 118.841 120.400 -0.077 0.000 2.391 105 K HA 0.278 4.599 4.320 0.002 0.000 0.197 105 K C 1.709 178.272 176.600 -0.062 0.000 1.087 105 K CA 0.625 56.868 56.287 -0.074 0.000 1.012 105 K CB 0.354 32.795 32.500 -0.099 0.000 0.925 105 K HN 0.330 nan 8.250 nan 0.000 0.547 106 A N 1.522 124.307 122.820 -0.057 0.000 2.206 106 A HA 0.018 4.339 4.320 0.002 0.000 0.211 106 A C 0.601 178.143 177.584 -0.070 0.000 1.158 106 A CA 0.649 52.656 52.037 -0.051 0.000 0.761 106 A CB 0.082 19.064 19.000 -0.031 0.000 0.801 106 A HN -0.005 nan 8.150 nan 0.000 0.473 107 R N -1.100 119.346 120.500 -0.090 0.000 2.807 107 R HA 0.736 5.077 4.340 0.002 0.000 0.276 107 R C -0.841 175.368 176.300 -0.151 0.000 0.979 107 R CA -0.100 55.880 56.100 -0.199 0.000 0.928 107 R CB 1.532 31.605 30.300 -0.378 0.000 1.191 107 R HN 0.155 nan 8.270 nan 0.000 0.471 108 A N -0.093 122.617 122.820 -0.184 0.000 2.355 108 A HA 0.693 5.014 4.320 0.002 0.000 0.324 108 A C 0.564 177.889 177.584 -0.431 0.000 1.117 108 A CA -0.190 51.721 52.037 -0.211 0.000 0.785 108 A CB 1.669 20.582 19.000 -0.144 0.000 1.254 108 A HN 0.750 nan 8.150 nan 0.000 0.453 109 G N -0.277 108.214 108.800 -0.515 0.000 2.815 109 G HA2 0.378 4.339 3.960 0.002 0.000 0.215 109 G HA3 0.378 4.339 3.960 0.002 0.000 0.215 109 G C -0.405 173.960 174.900 -0.891 0.000 1.054 109 G CA 0.088 44.808 45.100 -0.633 0.000 0.832 109 G HN 0.422 nan 8.290 nan 0.000 0.557 110 F N 3.516 123.266 119.950 -0.332 0.000 2.300 110 F HA 0.441 4.969 4.527 0.002 0.000 0.364 110 F C 0.081 175.760 175.800 -0.202 0.000 1.090 110 F CA -1.371 56.531 58.000 -0.164 0.000 1.200 110 F CB 0.207 39.182 39.000 -0.043 0.000 1.493 110 F HN 0.032 nan 8.300 nan 0.000 0.518 111 H N 1.139 120.303 119.070 0.158 0.000 2.502 111 H HA 0.657 5.215 4.556 0.002 0.000 0.327 111 H C 0.805 176.202 175.328 0.114 0.000 1.099 111 H CA 0.123 56.234 56.048 0.105 0.000 1.323 111 H CB 1.425 31.221 29.762 0.056 0.000 1.450 111 H HN 0.753 nan 8.280 nan 0.000 0.502 112 G N 3.195 112.115 108.800 0.199 0.000 2.548 112 G HA2 -0.173 3.788 3.960 0.002 0.000 0.208 112 G HA3 -0.173 3.788 3.960 0.002 0.000 0.208 112 G C -2.967 171.995 174.900 0.103 0.000 1.308 112 G CA -0.962 44.217 45.100 0.131 0.000 0.924 112 G HN 0.558 nan 8.290 nan 0.000 0.540 113 P HA 0.484 nan 4.420 nan 0.000 0.296 113 P C 0.445 177.770 177.300 0.041 0.000 1.306 113 P CA 0.180 63.313 63.100 0.055 0.000 0.818 113 P CB 1.421 33.138 31.700 0.029 0.000 0.969 114 M N 2.445 122.068 119.600 0.040 0.000 2.620 114 M HA -0.224 4.257 4.480 0.002 0.000 0.208 114 M C 0.791 177.109 176.300 0.031 0.000 0.468 114 M CA 1.040 56.357 55.300 0.028 0.000 0.603 114 M CB -1.979 30.632 32.600 0.018 0.000 2.246 114 M HN 0.824 nan 8.290 nan 0.000 0.753 115 G N -1.435 107.390 108.800 0.042 0.000 2.196 115 G HA2 -0.386 3.576 3.960 0.002 0.000 0.268 115 G HA3 -0.386 3.576 3.960 0.002 0.000 0.268 115 G C 0.384 175.309 174.900 0.042 0.000 0.975 115 G CA 1.253 46.378 45.100 0.041 0.000 0.648 115 G HN 0.641 nan 8.290 nan 0.000 0.538 116 T N 0.352 114.931 114.554 0.041 0.000 3.085 116 T HA 0.326 4.677 4.350 0.002 0.000 0.263 116 T C 2.372 177.105 174.700 0.054 0.000 1.127 116 T CA 1.400 63.524 62.100 0.040 0.000 1.103 116 T CB -0.301 68.587 68.868 0.033 0.000 0.921 116 T HN 1.945 nan 8.240 nan 0.000 0.510 117 G N 1.676 110.516 108.800 0.067 0.000 2.200 117 G HA2 -0.336 3.625 3.960 0.002 0.000 0.268 117 G HA3 -0.336 3.625 3.960 0.002 0.000 0.268 117 G C 0.947 175.904 174.900 0.095 0.000 0.986 117 G CA 0.591 45.739 45.100 0.081 0.000 0.677 117 G HN 0.601 nan 8.290 nan 0.000 0.532 118 I N 0.656 121.280 120.570 0.089 0.000 2.567 118 I HA -0.154 4.017 4.170 0.002 0.000 0.257 118 I C 2.669 178.869 176.117 0.138 0.000 1.184 118 I CA 1.532 62.905 61.300 0.123 0.000 1.451 118 I CB -0.250 37.784 38.000 0.057 0.000 1.089 118 I HN 0.376 nan 8.210 nan 0.000 0.441 119 S N 0.344 116.099 115.700 0.091 0.000 2.402 119 S HA -0.171 4.300 4.470 0.002 0.000 0.229 119 S C 1.933 176.596 174.600 0.105 0.000 1.021 119 S CA 1.263 59.509 58.200 0.077 0.000 0.974 119 S CB 0.010 63.278 63.200 0.113 0.000 0.800 119 S HN 0.497 nan 8.310 nan 0.000 0.484 120 Q N -0.179 119.698 119.800 0.130 0.000 2.250 120 Q HA 0.131 4.472 4.340 0.002 0.000 0.200 120 Q C 1.901 177.953 176.000 0.088 0.000 0.941 120 Q CA 0.498 56.363 55.803 0.103 0.000 0.872 120 Q CB -0.245 28.552 28.738 0.098 0.000 0.965 120 Q HN 0.413 nan 8.270 nan 0.000 0.480 121 L N -0.144 121.164 121.223 0.141 0.000 2.447 121 L HA -0.139 4.202 4.340 0.002 0.000 0.225 121 L C 0.777 177.585 176.870 -0.103 0.000 1.148 121 L CA 1.663 56.532 54.840 0.050 0.000 0.808 121 L CB -0.046 42.089 42.059 0.127 0.000 0.928 121 L HN 0.096 nan 8.230 nan 0.000 0.448 122 F N -2.842 117.058 119.950 -0.083 0.000 2.729 122 F HA 0.219 4.747 4.527 0.003 0.000 0.304 122 F C 1.893 177.582 175.800 -0.184 0.000 1.008 122 F CA -0.151 57.781 58.000 -0.113 0.000 1.188 122 F CB -0.201 38.737 39.000 -0.105 0.000 0.980 122 F HN -0.058 nan 8.300 nan 0.000 0.627 123 N N 0.268 118.924 118.700 -0.072 0.000 2.236 123 N HA 0.257 4.998 4.740 0.002 0.000 0.196 123 N C 1.073 176.436 175.510 -0.244 0.000 1.114 123 N CA 0.974 53.763 53.050 -0.435 0.000 0.859 123 N CB 0.722 38.544 38.487 -1.108 0.000 0.982 123 N HN 0.348 nan 8.380 nan 0.000 0.493 124 G N 1.597 110.376 108.800 -0.035 0.000 2.645 124 G HA2 -0.255 3.706 3.960 0.002 0.000 0.239 124 G HA3 -0.255 3.706 3.960 0.002 0.000 0.239 124 G C 0.447 175.451 174.900 0.174 0.000 1.331 124 G CA -0.241 44.898 45.100 0.064 0.000 0.890 124 G HN 0.096 nan 8.290 nan 0.000 0.572 125 I N 1.662 122.334 120.570 0.169 0.000 3.645 125 I HA 0.227 4.399 4.170 0.002 0.000 0.300 125 I C 2.505 178.714 176.117 0.152 0.000 1.260 125 I CA 1.762 63.142 61.300 0.134 0.000 1.365 125 I CB -1.141 36.886 38.000 0.044 0.000 1.077 125 I HN 2.220 nan 8.210 nan 0.000 0.439 126 G N 1.332 110.306 108.800 0.291 0.000 2.153 126 G HA2 -0.286 3.675 3.960 0.002 0.000 0.252 126 G HA3 -0.286 3.675 3.960 0.002 0.000 0.252 126 G C 1.262 176.206 174.900 0.074 0.000 0.994 126 G CA 0.518 45.717 45.100 0.165 0.000 0.698 126 G HN 0.475 nan 8.290 nan 0.000 0.521 127 G N 1.208 110.059 108.800 0.085 0.000 2.459 127 G HA2 -0.059 3.902 3.960 0.002 0.000 0.217 127 G HA3 -0.059 3.902 3.960 0.002 0.000 0.217 127 G C 0.416 175.396 174.900 0.134 0.000 1.183 127 G CA 1.849 47.000 45.100 0.085 0.000 0.776 127 G HN 0.569 nan 8.290 nan 0.000 0.552 128 P HA -0.042 nan 4.420 nan 0.000 0.216 128 P C 1.189 178.658 177.300 0.281 0.000 1.153 128 P CA 1.473 64.606 63.100 0.055 0.000 0.848 128 P CB 0.018 31.581 31.700 -0.229 0.000 0.787 129 E N -0.754 119.666 120.200 0.367 0.000 2.110 129 E HA -0.207 4.144 4.350 0.002 0.000 0.193 129 E C 2.175 178.880 176.600 0.174 0.000 0.988 129 E CA 1.027 57.628 56.400 0.335 0.000 0.804 129 E CB -1.321 28.492 29.700 0.188 0.000 0.745 129 E HN 0.301 nan 8.360 nan 0.000 0.458 130 Y N 1.243 121.550 120.300 0.011 0.000 2.070 130 Y HA -0.229 4.322 4.550 0.002 0.000 0.280 130 Y C 1.879 177.781 175.900 0.003 0.000 1.148 130 Y CA 1.659 59.736 58.100 -0.038 0.000 1.125 130 Y CB -0.320 38.108 38.460 -0.054 0.000 0.975 130 Y HN -0.030 nan 8.280 nan 0.000 0.492 131 I N -0.786 119.746 120.570 -0.063 0.000 2.208 131 I HA -0.367 3.804 4.170 0.002 0.000 0.245 131 I C 2.285 178.319 176.117 -0.139 0.000 1.097 131 I CA 1.959 63.180 61.300 -0.131 0.000 1.363 131 I CB -0.870 37.151 38.000 0.036 0.000 1.051 131 I HN 0.335 nan 8.210 nan 0.000 0.413 132 Y N 2.227 122.483 120.300 -0.073 0.000 2.030 132 Y HA -0.341 4.211 4.550 0.002 0.000 0.274 132 Y C 2.877 178.659 175.900 -0.197 0.000 1.153 132 Y CA 2.078 60.144 58.100 -0.058 0.000 1.115 132 Y CB -0.658 37.829 38.460 0.044 0.000 0.969 132 Y HN 0.045 nan 8.280 nan 0.000 0.488 133 S N -0.502 115.039 115.700 -0.265 0.000 2.407 133 S HA -0.224 4.247 4.470 0.002 0.000 0.235 133 S C 2.060 176.336 174.600 -0.540 0.000 1.036 133 S CA 1.464 59.427 58.200 -0.395 0.000 1.013 133 S CB -0.769 62.282 63.200 -0.247 0.000 0.820 133 S HN 0.374 nan 8.310 nan 0.000 0.476 134 V N 1.455 120.998 119.914 -0.618 0.000 2.453 134 V HA -0.042 4.080 4.120 0.002 0.000 0.247 134 V C 2.023 177.661 176.094 -0.760 0.000 1.048 134 V CA 1.237 63.124 62.300 -0.688 0.000 1.049 134 V CB -0.590 30.842 31.823 -0.651 0.000 0.672 134 V HN 0.434 nan 8.190 nan 0.000 0.457 135 L N -0.650 120.243 121.223 -0.550 0.000 2.156 135 L HA -0.091 4.251 4.340 0.002 0.000 0.208 135 L C 2.509 179.123 176.870 -0.427 0.000 1.095 135 L CA 1.338 55.939 54.840 -0.399 0.000 0.770 135 L CB -0.811 41.103 42.059 -0.241 0.000 0.914 135 L HN 0.326 nan 8.230 nan 0.000 0.439 136 T N -0.068 114.138 114.554 -0.580 0.000 2.623 136 T HA -0.097 4.255 4.350 0.002 0.000 0.254 136 T C 1.533 176.013 174.700 -0.366 0.000 1.075 136 T CA 1.210 63.019 62.100 -0.486 0.000 1.177 136 T CB -0.691 67.795 68.868 -0.636 0.000 0.869 136 T HN 0.477 nan 8.240 nan 0.000 0.403 137 G N 1.349 109.886 108.800 -0.438 0.000 3.275 137 G HA2 -0.119 3.842 3.960 0.002 0.000 0.196 137 G HA3 -0.119 3.842 3.960 0.002 0.000 0.196 137 G C -0.315 174.365 174.900 -0.368 0.000 1.189 137 G CA 0.190 45.060 45.100 -0.382 0.000 1.124 137 G HN 0.347 nan 8.290 nan 0.000 0.530 138 F N 0.626 120.499 119.950 -0.128 0.000 2.300 138 F HA 0.361 4.889 4.527 0.002 0.000 0.364 138 F C -1.876 173.916 175.800 -0.014 0.000 1.090 138 F CA -3.309 54.639 58.000 -0.087 0.000 1.200 138 F CB 1.372 40.315 39.000 -0.095 0.000 1.493 138 F HN -0.064 nan 8.300 nan 0.000 0.518 139 P HA 0.162 nan 4.420 nan 0.000 0.271 139 P C 0.688 178.089 177.300 0.169 0.000 1.218 139 P CA -0.170 63.037 63.100 0.178 0.000 0.780 139 P CB 1.013 32.839 31.700 0.208 0.000 0.901 140 E N 0.745 121.017 120.200 0.120 0.000 2.150 140 E HA -0.130 4.221 4.350 0.002 0.000 0.193 140 E C 0.215 176.877 176.600 0.103 0.000 0.985 140 E CA 0.934 57.393 56.400 0.099 0.000 0.814 140 E CB 0.171 29.915 29.700 0.072 0.000 0.752 140 E HN 0.641 nan 8.360 nan 0.000 0.466 141 E N 1.564 121.825 120.200 0.102 0.000 2.158 141 E HA 0.369 4.720 4.350 0.002 0.000 0.271 141 E C -2.677 173.978 176.600 0.091 0.000 0.911 141 E CA -2.657 53.796 56.400 0.088 0.000 0.767 141 E CB 1.252 30.989 29.700 0.061 0.000 1.120 141 E HN -0.210 nan 8.360 nan 0.000 0.405 142 P HA 0.095 nan 4.420 nan 0.000 0.268 142 P C -2.291 174.984 177.300 -0.041 0.000 1.204 142 P CA -0.871 62.272 63.100 0.071 0.000 0.768 142 P CB -0.033 31.782 31.700 0.192 0.000 0.842 143 P HA -0.111 nan 4.420 nan 0.000 0.264 143 P C 0.608 177.886 177.300 -0.036 0.000 1.179 143 P CA 0.110 63.088 63.100 -0.205 0.000 0.763 143 P CB 0.789 32.232 31.700 -0.429 0.000 0.806 144 K N 2.730 123.125 120.400 -0.008 0.000 2.032 144 K HA -0.212 4.109 4.320 0.002 0.000 0.218 144 K C 2.054 178.684 176.600 0.050 0.000 1.054 144 K CA 2.249 58.551 56.287 0.024 0.000 0.941 144 K CB -2.010 30.502 32.500 0.020 0.000 0.720 144 K HN 0.754 nan 8.250 nan 0.000 0.449 145 c N -0.042 118.587 118.600 0.048 0.000 2.397 145 c HA 0.017 4.589 4.570 0.002 0.000 0.286 145 c C 2.443 176.594 174.090 0.101 0.000 1.308 145 c CA 0.693 57.057 56.329 0.059 0.000 1.805 145 c CB -1.387 41.147 42.510 0.041 0.000 1.952 145 c HN 0.387 nan 8.230 nan 0.000 0.518 146 A N -0.227 122.673 122.820 0.133 0.000 2.267 146 A HA 0.184 4.505 4.320 0.002 0.000 0.213 146 A C 1.847 179.527 177.584 0.161 0.000 1.192 146 A CA 0.522 52.660 52.037 0.168 0.000 0.851 146 A CB -0.356 18.762 19.000 0.197 0.000 0.881 146 A HN 0.466 nan 8.150 nan 0.000 0.494 147 E N 0.297 120.560 120.200 0.105 0.000 2.571 147 E HA -0.291 4.060 4.350 0.002 0.000 0.249 147 E C 1.527 178.083 176.600 -0.072 0.000 1.061 147 E CA 2.218 58.632 56.400 0.024 0.000 1.264 147 E CB -1.036 28.671 29.700 0.012 0.000 1.145 147 E HN 0.584 nan 8.360 nan 0.000 0.484 148 G N -1.003 107.630 108.800 -0.278 0.000 3.774 148 G HA2 0.070 4.032 3.960 0.002 0.000 0.287 148 G HA3 0.070 4.032 3.960 0.002 0.000 0.287 148 G C 0.185 174.739 174.900 -0.576 0.000 1.030 148 G CA -0.314 44.539 45.100 -0.412 0.000 0.824 148 G HN 0.225 nan 8.290 nan 0.000 0.518 149 H N 0.350 119.372 119.070 -0.080 0.000 2.492 149 H HA 0.236 4.793 4.556 0.002 0.000 0.264 149 H C -0.357 174.833 175.328 -0.230 0.000 1.150 149 H CA -0.409 55.553 56.048 -0.143 0.000 0.962 149 H CB 0.864 30.527 29.762 -0.164 0.000 1.766 149 H HN 0.342 nan 8.280 nan 0.000 0.589 150 E N 2.999 123.143 120.200 -0.093 0.000 2.217 150 E HA 0.140 4.491 4.350 0.002 0.000 0.279 150 E C -2.272 174.235 176.600 -0.155 0.000 1.068 150 E CA -1.754 54.561 56.400 -0.142 0.000 0.882 150 E CB 0.874 30.636 29.700 0.104 0.000 1.039 150 E HN 0.172 nan 8.360 nan 0.000 0.418 151 P HA -0.100 nan 4.420 nan 0.000 0.260 151 P C -0.598 176.694 177.300 -0.013 0.000 1.185 151 P CA 0.181 63.151 63.100 -0.216 0.000 0.763 151 P CB 0.293 31.713 31.700 -0.467 0.000 0.776 152 D N 2.879 123.285 120.400 0.010 0.000 2.458 152 D HA 0.287 4.928 4.640 0.002 0.000 0.243 152 D C 1.436 177.835 176.300 0.165 0.000 1.146 152 D CA 1.417 55.447 54.000 0.050 0.000 0.877 152 D CB 0.020 40.835 40.800 0.026 0.000 1.176 152 D HN 0.571 nan 8.370 nan 0.000 0.461 153 G N 1.900 110.743 108.800 0.072 0.000 2.238 153 G HA2 -0.224 3.737 3.960 0.002 0.000 0.217 153 G HA3 -0.224 3.737 3.960 0.002 0.000 0.217 153 G C 0.097 174.969 174.900 -0.048 0.000 0.996 153 G CA 0.022 45.166 45.100 0.072 0.000 0.632 153 G HN 0.422 nan 8.290 nan 0.000 0.503 154 F N -0.151 119.690 119.950 -0.181 0.000 2.525 154 F HA 0.888 5.416 4.527 0.002 0.000 0.346 154 F C 0.149 175.716 175.800 -0.387 0.000 1.072 154 F CA -1.493 56.499 58.000 -0.012 0.000 1.033 154 F CB 1.009 40.194 39.000 0.307 0.000 1.324 154 F HN 0.020 nan 8.300 nan 0.000 0.491 155 Y N -0.960 119.612 120.300 0.453 0.000 2.470 155 Y HA 0.309 4.860 4.550 0.002 0.000 0.341 155 Y C -1.011 174.915 175.900 0.044 0.000 1.021 155 Y CA -1.494 56.746 58.100 0.234 0.000 1.025 155 Y CB 0.693 39.133 38.460 -0.034 0.000 1.266 155 Y HN 0.433 nan 8.280 nan 0.000 0.448 156 Y N 3.727 123.918 120.300 -0.182 0.000 2.425 156 Y HA 0.304 4.855 4.550 0.002 0.000 0.331 156 Y C -0.279 175.559 175.900 -0.104 0.000 1.157 156 Y CA -0.003 57.686 58.100 -0.685 0.000 1.372 156 Y CB 0.553 38.602 38.460 -0.684 0.000 1.253 156 Y HN 0.700 nan 8.280 nan 0.000 0.536 157 N N 5.560 123.592 118.700 -1.113 0.000 2.454 157 N HA 0.200 4.942 4.740 0.002 0.000 0.291 157 N C 0.039 174.985 175.510 -0.941 0.000 1.079 157 N CA -0.517 52.094 53.050 -0.732 0.000 0.893 157 N CB 1.242 39.504 38.487 -0.376 0.000 1.512 157 N HN 0.861 nan 8.380 nan 0.000 0.497 158 R N 1.777 121.880 120.500 -0.661 0.000 2.152 158 R HA -0.052 4.289 4.340 0.002 0.000 0.232 158 R C 1.569 177.772 176.300 -0.163 0.000 1.117 158 R CA 1.856 57.775 56.100 -0.302 0.000 0.981 158 R CB 0.082 30.329 30.300 -0.089 0.000 0.870 158 R HN 0.549 nan 8.270 nan 0.000 0.451 159 A N 0.479 123.177 122.820 -0.203 0.000 2.044 159 A HA 0.046 4.367 4.320 0.002 0.000 0.213 159 A C 0.430 178.074 177.584 0.100 0.000 1.169 159 A CA -0.277 51.704 52.037 -0.094 0.000 0.724 159 A CB 0.047 18.887 19.000 -0.266 0.000 0.840 159 A HN 0.180 nan 8.150 nan 0.000 0.463 160 F N 1.408 121.275 119.950 -0.138 0.000 2.541 160 F HA 0.280 4.808 4.527 0.002 0.000 0.378 160 F C 0.814 176.640 175.800 0.043 0.000 1.068 160 F CA -0.472 57.529 58.000 0.001 0.000 1.199 160 F CB 0.847 39.818 39.000 -0.048 0.000 1.091 160 F HN 0.148 nan 8.300 nan 0.000 0.555 161 Q N 4.209 123.915 119.800 -0.157 0.000 2.194 161 Q HA 0.177 4.518 4.340 0.002 0.000 0.214 161 Q C 0.073 175.830 176.000 -0.406 0.000 0.838 161 Q CA 0.315 55.988 55.803 -0.218 0.000 0.972 161 Q CB 0.138 28.822 28.738 -0.090 0.000 1.131 161 Q HN 0.658 nan 8.270 nan 0.000 0.498 162 N N 0.284 118.431 118.700 -0.921 0.000 2.351 162 N HA 0.177 4.919 4.740 0.002 0.000 0.254 162 N C 0.058 175.182 175.510 -0.643 0.000 1.241 162 N CA 0.100 52.755 53.050 -0.658 0.000 0.883 162 N CB 1.735 40.000 38.487 -0.371 0.000 1.202 162 N HN 0.067 nan 8.380 nan 0.000 0.512 163 G N 0.274 108.684 108.800 -0.651 0.000 2.521 163 G HA2 0.399 4.360 3.960 0.002 0.000 0.323 163 G HA3 0.399 4.360 3.960 0.002 0.000 0.323 163 G C 0.038 175.028 174.900 0.151 0.000 1.211 163 G CA -0.253 44.874 45.100 0.045 0.000 0.979 163 G HN 0.102 nan 8.290 nan 0.000 0.490 164 S N -1.635 114.201 115.700 0.227 0.000 2.617 164 S HA 0.632 5.103 4.470 0.002 0.000 0.269 164 S C -0.457 174.255 174.600 0.186 0.000 1.292 164 S CA -0.531 57.718 58.200 0.082 0.000 1.010 164 S CB 1.649 64.779 63.200 -0.116 0.000 0.944 164 S HN 0.666 nan 8.310 nan 0.000 0.536 165 V N 2.563 122.489 119.914 0.021 0.000 2.623 165 V HA 0.433 4.554 4.120 0.002 0.000 0.304 165 V C -2.596 173.328 176.094 -0.284 0.000 1.054 165 V CA -1.995 60.267 62.300 -0.063 0.000 0.882 165 V CB 1.521 33.474 31.823 0.216 0.000 1.002 165 V HN 0.796 nan 8.190 nan 0.000 0.424 166 P HA 0.044 nan 4.420 nan 0.000 0.264 166 P C 0.153 177.297 177.300 -0.260 0.000 1.183 166 P CA 0.140 63.006 63.100 -0.389 0.000 0.763 166 P CB 0.469 31.920 31.700 -0.415 0.000 0.807 167 D N 0.506 120.765 120.400 -0.236 0.000 2.158 167 D HA -0.226 4.415 4.640 0.002 0.000 0.197 167 D C 1.450 177.627 176.300 -0.205 0.000 0.995 167 D CA 1.933 55.822 54.000 -0.185 0.000 0.846 167 D CB -1.251 39.448 40.800 -0.168 0.000 0.941 167 D HN 0.433 nan 8.370 nan 0.000 0.456 168 T N -2.723 111.631 114.554 -0.333 0.000 3.139 168 T HA -0.061 4.291 4.350 0.002 0.000 0.267 168 T C 1.337 175.940 174.700 -0.163 0.000 1.164 168 T CA 0.398 62.298 62.100 -0.332 0.000 1.075 168 T CB -0.756 67.680 68.868 -0.722 0.000 0.904 168 T HN 0.312 nan 8.240 nan 0.000 0.540 169 c N 0.758 119.286 118.600 -0.121 0.000 3.385 169 c HA 0.448 5.019 4.570 0.002 0.000 0.288 169 c C 0.687 174.778 174.090 0.000 0.000 1.429 169 c CA -0.874 55.439 56.329 -0.026 0.000 1.778 169 c CB -0.684 41.840 42.510 0.023 0.000 2.503 169 c HN 0.549 nan 8.230 nan 0.000 0.646 170 K N 1.653 122.035 120.400 -0.030 0.000 2.185 170 K HA 0.497 4.818 4.320 0.002 0.000 0.240 170 K C -0.574 176.017 176.600 -0.016 0.000 0.983 170 K CA -0.439 55.840 56.287 -0.013 0.000 0.873 170 K CB 1.066 33.550 32.500 -0.026 0.000 1.118 170 K HN 0.176 nan 8.250 nan 0.000 0.441 171 D N -0.074 120.322 120.400 -0.006 0.000 2.511 171 D HA 0.172 4.813 4.640 0.002 0.000 0.276 171 D C 0.893 177.185 176.300 -0.013 0.000 1.220 171 D CA -0.515 53.480 54.000 -0.007 0.000 1.077 171 D CB 0.229 41.029 40.800 0.001 0.000 1.126 171 D HN 0.425 nan 8.370 nan 0.000 0.583 172 A N -0.256 122.557 122.820 -0.011 0.000 1.958 172 A HA -0.251 4.070 4.320 0.002 0.000 0.221 172 A C 1.765 179.341 177.584 -0.013 0.000 1.178 172 A CA 1.597 53.627 52.037 -0.013 0.000 0.642 172 A CB -0.827 18.167 19.000 -0.009 0.000 0.816 172 A HN 0.584 nan 8.150 nan 0.000 0.453 173 N N -1.337 117.357 118.700 -0.010 0.000 2.314 173 N HA 0.185 4.926 4.740 0.002 0.000 0.200 173 N C 1.148 176.652 175.510 -0.011 0.000 1.135 173 N CA 1.061 54.105 53.050 -0.010 0.000 0.835 173 N CB 0.521 39.004 38.487 -0.006 0.000 0.989 173 N HN 0.634 nan 8.380 nan 0.000 0.478 174 G N -0.450 108.342 108.800 -0.014 0.000 2.268 174 G HA2 -0.289 3.672 3.960 0.002 0.000 0.240 174 G HA3 -0.289 3.672 3.960 0.002 0.000 0.240 174 G C 0.271 175.165 174.900 -0.009 0.000 1.010 174 G CA 0.271 45.361 45.100 -0.016 0.000 0.618 174 G HN 0.198 nan 8.290 nan 0.000 0.516 175 V N 2.657 122.569 119.914 -0.003 0.000 3.139 175 V HA 0.360 4.482 4.120 0.002 0.000 0.307 175 V C 1.197 177.302 176.094 0.018 0.000 1.095 175 V CA 0.833 63.137 62.300 0.007 0.000 1.160 175 V CB 1.176 33.004 31.823 0.009 0.000 1.003 175 V HN 0.735 nan 8.190 nan 0.000 0.489 176 K N 1.605 122.027 120.400 0.037 0.000 2.174 176 K HA 0.359 4.680 4.320 0.002 0.000 0.275 176 K C 0.515 177.159 176.600 0.073 0.000 1.015 176 K CA -0.441 55.886 56.287 0.068 0.000 0.933 176 K CB 1.152 33.721 32.500 0.114 0.000 1.025 176 K HN 0.565 nan 8.250 nan 0.000 0.463 177 T N 1.077 115.679 114.554 0.080 0.000 2.770 177 T HA -0.104 4.248 4.350 0.002 0.000 0.263 177 T C 0.522 175.278 174.700 0.094 0.000 1.039 177 T CA 1.417 63.559 62.100 0.070 0.000 1.142 177 T CB -0.379 68.523 68.868 0.056 0.000 0.868 177 T HN 0.923 nan 8.240 nan 0.000 0.435 178 T N 0.878 115.517 114.554 0.141 0.000 2.906 178 T HA 0.401 4.753 4.350 0.002 0.000 0.320 178 T C 1.478 176.294 174.700 0.194 0.000 1.088 178 T CA -0.038 62.169 62.100 0.177 0.000 1.120 178 T CB 0.890 69.933 68.868 0.293 0.000 1.000 178 T HN 0.173 nan 8.240 nan 0.000 0.550 179 A N 2.197 125.149 122.820 0.219 0.000 1.970 179 A HA 0.429 4.750 4.320 0.002 0.000 0.216 179 A C 1.552 179.232 177.584 0.160 0.000 1.170 179 A CA 0.977 53.117 52.037 0.172 0.000 0.645 179 A CB -0.893 18.203 19.000 0.161 0.000 0.816 179 A HN 1.078 nan 8.150 nan 0.000 0.447 180 G N -1.367 107.565 108.800 0.219 0.000 3.099 180 G HA2 0.546 4.507 3.960 0.002 0.000 0.151 180 G HA3 0.546 4.507 3.960 0.002 0.000 0.151 180 G C -0.074 174.888 174.900 0.104 0.000 1.265 180 G CA 0.561 45.666 45.100 0.010 0.000 0.981 180 G HN 1.233 nan 8.290 nan 0.000 0.601 181 S N -2.714 112.931 115.700 -0.092 0.000 2.683 181 S HA 0.413 4.884 4.470 0.002 0.000 0.269 181 S C -1.836 172.814 174.600 0.083 0.000 1.165 181 S CA -0.902 57.415 58.200 0.195 0.000 0.840 181 S CB 0.767 64.099 63.200 0.220 0.000 1.169 181 S HN 0.589 nan 8.310 nan 0.000 0.490 182 W N 1.156 122.695 121.300 0.398 0.000 2.332 182 W HA 0.553 5.214 4.660 0.002 0.000 0.306 182 W C -0.170 176.824 176.519 0.790 0.000 1.149 182 W CA -0.631 57.029 57.345 0.526 0.000 1.271 182 W CB 1.014 30.708 29.460 0.391 0.000 1.243 182 W HN 0.573 nan 8.180 nan 0.000 0.459 183 I N 2.442 123.455 120.570 0.737 0.000 2.577 183 I HA 0.319 4.490 4.170 0.002 0.000 0.305 183 I C 1.035 177.291 176.117 0.231 0.000 0.986 183 I CA -0.064 61.481 61.300 0.408 0.000 1.189 183 I CB 2.049 39.908 38.000 -0.235 0.000 1.355 183 I HN 0.480 nan 8.210 nan 0.000 0.476 184 A N 6.939 129.696 122.820 -0.105 0.000 2.238 184 A HA 0.121 4.442 4.320 0.002 0.000 0.208 184 A C 0.841 178.352 177.584 -0.121 0.000 1.177 184 A CA 0.069 51.866 52.037 -0.400 0.000 0.804 184 A CB -0.302 18.401 19.000 -0.495 0.000 0.823 184 A HN 0.718 nan 8.150 nan 0.000 0.482 185 M N 2.567 122.117 119.600 -0.082 0.000 2.077 185 M HA 0.305 4.786 4.480 0.002 0.000 0.348 185 M C -2.577 173.450 176.300 -0.456 0.000 1.252 185 M CA -2.490 52.721 55.300 -0.148 0.000 1.096 185 M CB 1.263 33.842 32.600 -0.035 0.000 1.568 185 M HN -0.062 nan 8.290 nan 0.000 0.456 186 P HA 0.215 nan 4.420 nan 0.000 0.269 186 P C -2.737 173.917 177.300 -1.077 0.000 1.215 186 P CA -1.001 61.129 63.100 -1.617 0.000 0.780 186 P CB -0.689 30.406 31.700 -1.009 0.000 0.898 187 P HA -0.018 nan 4.420 nan 0.000 0.261 187 P C -1.557 175.521 177.300 -0.371 0.000 1.173 187 P CA -0.312 62.154 63.100 -1.056 0.000 0.760 187 P CB -0.401 30.822 31.700 -0.796 0.000 0.783 188 P HA 0.098 nan 4.420 nan 0.000 0.236 188 P C -0.154 177.138 177.300 -0.015 0.000 1.174 188 P CA 0.708 63.783 63.100 -0.042 0.000 0.840 188 P CB 0.825 32.541 31.700 0.028 0.000 0.947 189 L N 1.255 122.490 121.223 0.021 0.000 2.265 189 L HA 0.439 4.781 4.340 0.002 0.000 0.289 189 L C 0.411 177.287 176.870 0.010 0.000 1.033 189 L CA -0.414 54.436 54.840 0.017 0.000 0.814 189 L CB 1.097 43.175 42.059 0.033 0.000 1.203 189 L HN -0.148 nan 8.230 nan 0.000 0.423 190 M N 1.577 121.174 119.600 -0.006 0.000 2.472 190 M HA 0.339 4.821 4.480 0.002 0.000 0.331 190 M C -0.623 175.677 176.300 -0.001 0.000 1.170 190 M CA -0.966 54.331 55.300 -0.006 0.000 1.009 190 M CB 1.835 34.424 32.600 -0.019 0.000 1.672 190 M HN 0.348 nan 8.290 nan 0.000 0.453 191 D N 2.110 122.514 120.400 0.008 0.000 2.488 191 D HA -0.025 4.617 4.640 0.002 0.000 0.238 191 D C -0.269 176.026 176.300 -0.007 0.000 1.138 191 D CA 1.244 55.251 54.000 0.011 0.000 0.873 191 D CB 0.280 41.092 40.800 0.019 0.000 1.183 191 D HN 0.524 nan 8.370 nan 0.000 0.458 192 D N 1.690 122.081 120.400 -0.016 0.000 2.740 192 D HA -0.215 4.426 4.640 0.002 0.000 0.231 192 D C 0.788 177.052 176.300 -0.059 0.000 1.194 192 D CA 0.144 54.117 54.000 -0.044 0.000 0.673 192 D CB -0.294 40.494 40.800 -0.021 0.000 0.995 192 D HN 0.269 nan 8.370 nan 0.000 0.411 193 L N -0.220 120.959 121.223 -0.073 0.000 2.513 193 L HA 0.173 4.515 4.340 0.002 0.000 0.222 193 L C 0.327 177.138 176.870 -0.097 0.000 1.096 193 L CA 0.775 55.575 54.840 -0.067 0.000 0.857 193 L CB 0.901 42.929 42.059 -0.051 0.000 1.026 193 L HN 0.055 nan 8.230 nan 0.000 0.469 194 V N 1.042 120.855 119.914 -0.168 0.000 2.448 194 V HA 0.361 4.483 4.120 0.002 0.000 0.295 194 V C -0.553 175.373 176.094 -0.281 0.000 1.025 194 V CA -0.763 61.399 62.300 -0.229 0.000 0.859 194 V CB 1.816 33.444 31.823 -0.324 0.000 0.988 194 V HN 0.062 nan 8.190 nan 0.000 0.431 195 E N 5.234 125.343 120.200 -0.152 0.000 1.893 195 E HA 0.191 4.542 4.350 0.002 0.000 0.269 195 E C -0.721 175.880 176.600 0.003 0.000 1.129 195 E CA -0.174 56.184 56.400 -0.072 0.000 0.904 195 E CB 0.172 29.860 29.700 -0.021 0.000 1.077 195 E HN 0.471 nan 8.360 nan 0.000 0.407 196 Y N 0.930 121.252 120.300 0.036 0.000 2.652 196 Y HA -0.065 4.486 4.550 0.002 0.000 0.344 196 Y C 1.585 177.504 175.900 0.031 0.000 1.254 196 Y CA 0.199 58.322 58.100 0.038 0.000 1.480 196 Y CB 0.379 38.884 38.460 0.075 0.000 1.345 196 Y HN 0.477 nan 8.280 nan 0.000 0.617 197 A N 1.708 124.661 122.820 0.222 0.000 1.826 197 A HA -0.135 4.186 4.320 0.002 0.000 0.214 197 A C 1.630 179.267 177.584 0.088 0.000 1.212 197 A CA 1.340 53.443 52.037 0.110 0.000 0.605 197 A CB -0.801 18.241 19.000 0.069 0.000 0.861 197 A HN 0.824 nan 8.150 nan 0.000 0.447 198 D N -0.732 119.705 120.400 0.062 0.000 2.368 198 D HA 0.164 4.806 4.640 0.002 0.000 0.250 198 D C 1.182 177.527 176.300 0.075 0.000 1.142 198 D CA 1.194 55.218 54.000 0.038 0.000 0.925 198 D CB -0.813 39.981 40.800 -0.011 0.000 0.896 198 D HN 0.864 nan 8.370 nan 0.000 0.525 199 G N 0.349 109.223 108.800 0.122 0.000 2.377 199 G HA2 -0.404 3.557 3.960 0.002 0.000 0.250 199 G HA3 -0.404 3.557 3.960 0.002 0.000 0.250 199 G C 0.401 175.415 174.900 0.189 0.000 1.039 199 G CA 0.597 45.773 45.100 0.127 0.000 0.625 199 G HN 0.744 nan 8.290 nan 0.000 0.526 200 H N 2.804 121.920 119.070 0.076 0.000 3.184 200 H HA 0.153 4.710 4.556 0.002 0.000 0.313 200 H C 1.029 176.511 175.328 0.256 0.000 1.003 200 H CA 1.273 57.365 56.048 0.072 0.000 1.299 200 H CB 0.433 30.109 29.762 -0.144 0.000 1.181 200 H HN 0.580 nan 8.280 nan 0.000 0.599 201 D N 2.649 123.138 120.400 0.148 0.000 2.425 201 D HA 0.111 4.752 4.640 0.002 0.000 0.247 201 D C -0.364 176.176 176.300 0.400 0.000 1.147 201 D CA 0.123 54.250 54.000 0.212 0.000 0.879 201 D CB 1.020 41.853 40.800 0.055 0.000 1.179 201 D HN 0.590 nan 8.370 nan 0.000 0.456 202 A N 2.784 125.729 122.820 0.208 0.000 3.159 202 A HA 0.302 4.623 4.320 0.002 0.000 0.301 202 A C 0.531 178.161 177.584 0.078 0.000 1.271 202 A CA -0.694 51.387 52.037 0.075 0.000 0.998 202 A CB -0.609 18.291 19.000 -0.168 0.000 1.101 202 A HN 0.584 nan 8.150 nan 0.000 0.610 203 S N -0.658 115.125 115.700 0.137 0.000 2.565 203 S HA 0.312 4.783 4.470 0.002 0.000 0.274 203 S C 1.277 175.970 174.600 0.154 0.000 1.309 203 S CA -0.219 58.050 58.200 0.116 0.000 1.043 203 S CB 1.275 64.538 63.200 0.105 0.000 0.939 203 S HN 0.347 nan 8.310 nan 0.000 0.504 204 V N 2.675 122.658 119.914 0.114 0.000 2.313 204 V HA -0.295 3.826 4.120 0.002 0.000 0.253 204 V C 2.638 178.828 176.094 0.160 0.000 1.070 204 V CA 2.583 64.945 62.300 0.103 0.000 1.057 204 V CB -1.458 30.404 31.823 0.065 0.000 0.653 204 V HN 1.104 nan 8.190 nan 0.000 0.450 205 H N 0.912 120.043 119.070 0.100 0.000 2.267 205 H HA -0.180 4.377 4.556 0.002 0.000 0.297 205 H C 2.271 177.753 175.328 0.257 0.000 1.080 205 H CA 2.534 58.691 56.048 0.182 0.000 1.278 205 H CB -0.460 29.405 29.762 0.172 0.000 1.365 205 H HN 0.362 nan 8.280 nan 0.000 0.489 206 A N 1.422 124.645 122.820 0.672 0.000 1.859 206 A HA -0.218 4.103 4.320 0.002 0.000 0.217 206 A C 2.986 180.808 177.584 0.397 0.000 1.198 206 A CA 2.325 54.690 52.037 0.547 0.000 0.629 206 A CB -0.985 18.268 19.000 0.421 0.000 0.830 206 A HN 0.531 nan 8.150 nan 0.000 0.446 207 M N -0.605 119.187 119.600 0.320 0.000 2.082 207 M HA -0.250 4.231 4.480 0.002 0.000 0.258 207 M C 2.570 179.018 176.300 0.247 0.000 1.071 207 M CA 1.862 57.318 55.300 0.259 0.000 1.103 207 M CB -0.592 32.086 32.600 0.129 0.000 1.307 207 M HN 0.504 nan 8.290 nan 0.000 0.409 208 A N -0.204 122.735 122.820 0.199 0.000 1.903 208 A HA -0.276 4.045 4.320 0.002 0.000 0.219 208 A C 2.017 179.816 177.584 0.358 0.000 1.191 208 A CA 2.299 54.441 52.037 0.176 0.000 0.638 208 A CB -0.995 17.990 19.000 -0.025 0.000 0.823 208 A HN 0.637 nan 8.150 nan 0.000 0.451 209 E N -0.716 119.726 120.200 0.403 0.000 2.150 209 E HA -0.199 4.152 4.350 0.002 0.000 0.193 209 E C 1.195 178.060 176.600 0.441 0.000 0.985 209 E CA 1.148 57.767 56.400 0.365 0.000 0.814 209 E CB -0.085 29.646 29.700 0.052 0.000 0.752 209 E HN 0.588 nan 8.360 nan 0.000 0.466 210 D N 0.305 120.917 120.400 0.354 0.000 2.084 210 D HA -0.149 4.492 4.640 0.002 0.000 0.199 210 D C 1.995 178.503 176.300 0.347 0.000 0.981 210 D CA 0.923 55.116 54.000 0.323 0.000 0.841 210 D CB -0.653 40.300 40.800 0.256 0.000 0.997 210 D HN 0.078 nan 8.370 nan 0.000 0.454 211 V N 0.928 121.033 119.914 0.318 0.000 2.527 211 V HA -0.275 3.847 4.120 0.002 0.000 0.255 211 V C 2.196 178.488 176.094 0.330 0.000 1.081 211 V CA 2.115 64.618 62.300 0.338 0.000 1.092 211 V CB -0.331 31.658 31.823 0.277 0.000 0.673 211 V HN 0.089 nan 8.190 nan 0.000 0.470 212 S N 0.014 115.906 115.700 0.320 0.000 2.345 212 S HA -0.110 4.361 4.470 0.002 0.000 0.220 212 S C 2.163 176.846 174.600 0.139 0.000 1.031 212 S CA 1.414 59.757 58.200 0.238 0.000 0.996 212 S CB -0.580 62.862 63.200 0.404 0.000 0.882 212 S HN 0.838 nan 8.310 nan 0.000 0.445 213 A N 1.166 124.154 122.820 0.280 0.000 1.940 213 A HA -0.110 4.211 4.320 0.002 0.000 0.219 213 A C 1.890 179.658 177.584 0.307 0.000 1.176 213 A CA 1.552 53.801 52.037 0.354 0.000 0.631 213 A CB -0.874 18.497 19.000 0.618 0.000 0.814 213 A HN 0.490 nan 8.150 nan 0.000 0.446 214 F N 0.835 120.874 119.950 0.147 0.000 2.069 214 F HA -0.170 4.359 4.527 0.002 0.000 0.298 214 F C 1.882 177.729 175.800 0.079 0.000 1.113 214 F CA 1.788 59.849 58.000 0.102 0.000 1.214 214 F CB -0.664 38.389 39.000 0.088 0.000 0.978 214 F HN 0.145 nan 8.300 nan 0.000 0.474 215 L N -0.426 120.698 121.223 -0.165 0.000 2.127 215 L HA -0.240 4.101 4.340 0.002 0.000 0.211 215 L C 2.450 179.136 176.870 -0.307 0.000 1.089 215 L CA 1.363 55.983 54.840 -0.365 0.000 0.757 215 L CB -0.695 41.253 42.059 -0.184 0.000 0.899 215 L HN 0.320 nan 8.230 nan 0.000 0.434 216 M N -0.591 118.885 119.600 -0.205 0.000 2.175 216 M HA -0.220 4.261 4.480 0.002 0.000 0.264 216 M C 1.933 178.121 176.300 -0.186 0.000 1.063 216 M CA 1.700 56.835 55.300 -0.275 0.000 1.119 216 M CB -0.654 31.590 32.600 -0.594 0.000 1.377 216 M HN 0.348 nan 8.290 nan 0.000 0.415 217 W N 0.613 121.698 121.300 -0.358 0.000 2.409 217 W HA 0.073 4.734 4.660 0.002 0.000 0.299 217 W C 1.999 178.236 176.519 -0.469 0.000 1.203 217 W CA 2.179 59.143 57.345 -0.635 0.000 1.298 217 W CB -0.703 28.062 29.460 -1.159 0.000 1.127 217 W HN 0.268 nan 8.180 nan 0.000 0.528 218 A N 0.645 122.937 122.820 -0.880 0.000 2.076 218 A HA 0.009 4.331 4.320 0.002 0.000 0.220 218 A C 2.027 179.146 177.584 -0.775 0.000 1.160 218 A CA 2.283 53.647 52.037 -1.121 0.000 0.653 218 A CB -1.177 17.227 19.000 -0.994 0.000 0.801 218 A HN 0.458 nan 8.150 nan 0.000 0.455 219 A N -1.796 120.686 122.820 -0.563 0.000 2.014 219 A HA 0.219 4.541 4.320 0.002 0.000 0.210 219 A C 1.212 178.591 177.584 -0.342 0.000 1.188 219 A CA 0.543 52.352 52.037 -0.381 0.000 0.731 219 A CB 0.237 19.072 19.000 -0.275 0.000 0.858 219 A HN 0.211 nan 8.150 nan 0.000 0.464 220 E N -0.193 119.799 120.200 -0.346 0.000 3.388 220 E HA 0.147 4.498 4.350 0.002 0.000 0.214 220 E C -1.987 174.483 176.600 -0.216 0.000 1.040 220 E CA -1.602 54.667 56.400 -0.217 0.000 1.327 220 E CB 0.505 30.141 29.700 -0.107 0.000 1.243 220 E HN 0.407 nan 8.360 nan 0.000 0.444 221 P HA -0.197 nan 4.420 nan 0.000 0.218 221 P C 0.682 177.992 177.300 0.017 0.000 1.150 221 P CA 1.126 63.929 63.100 -0.495 0.000 0.841 221 P CB 0.364 31.718 31.700 -0.576 0.000 0.784 222 K N -0.465 119.933 120.400 -0.004 0.000 2.577 222 K HA 0.193 4.514 4.320 0.002 0.000 0.210 222 K C 1.715 178.368 176.600 0.090 0.000 1.048 222 K CA -0.504 55.820 56.287 0.062 0.000 1.188 222 K CB -0.593 31.915 32.500 0.013 0.000 0.910 222 K HN 0.261 nan 8.250 nan 0.000 0.483 223 L N 0.301 121.622 121.223 0.163 0.000 1.970 223 L HA -0.183 4.158 4.340 0.002 0.000 0.212 223 L C 2.126 179.057 176.870 0.103 0.000 1.071 223 L CA 1.496 56.407 54.840 0.119 0.000 0.751 223 L CB -0.080 42.066 42.059 0.146 0.000 0.889 223 L HN 0.224 nan 8.230 nan 0.000 0.432 224 M N -0.876 118.835 119.600 0.185 0.000 2.108 224 M HA -0.218 4.264 4.480 0.002 0.000 0.261 224 M C 2.376 178.745 176.300 0.116 0.000 1.066 224 M CA 1.817 57.206 55.300 0.148 0.000 1.107 224 M CB -0.550 32.175 32.600 0.208 0.000 1.356 224 M HN 0.435 nan 8.290 nan 0.000 0.406 225 A N 0.414 123.303 122.820 0.114 0.000 1.883 225 A HA -0.229 4.093 4.320 0.002 0.000 0.217 225 A C 2.183 179.803 177.584 0.061 0.000 1.186 225 A CA 2.072 54.158 52.037 0.082 0.000 0.624 225 A CB -0.833 18.209 19.000 0.071 0.000 0.822 225 A HN 0.481 nan 8.150 nan 0.000 0.444 226 R N -0.184 120.344 120.500 0.047 0.000 2.083 226 R HA -0.175 4.166 4.340 0.002 0.000 0.237 226 R C 2.172 178.488 176.300 0.027 0.000 1.137 226 R CA 2.033 58.146 56.100 0.023 0.000 0.951 226 R CB -0.275 30.027 30.300 0.004 0.000 0.851 226 R HN 0.537 nan 8.270 nan 0.000 0.434 227 K N 0.015 120.434 120.400 0.032 0.000 2.057 227 K HA -0.173 4.149 4.320 0.002 0.000 0.207 227 K C 2.338 178.995 176.600 0.095 0.000 1.049 227 K CA 1.820 58.125 56.287 0.030 0.000 0.931 227 K CB -0.039 32.465 32.500 0.008 0.000 0.714 227 K HN 0.343 nan 8.250 nan 0.000 0.440 228 Q N 0.132 120.000 119.800 0.113 0.000 2.050 228 Q HA -0.149 4.193 4.340 0.002 0.000 0.202 228 Q C 2.234 178.305 176.000 0.119 0.000 0.980 228 Q CA 1.551 57.438 55.803 0.139 0.000 0.840 228 Q CB -0.233 28.568 28.738 0.104 0.000 0.898 228 Q HN 0.338 nan 8.270 nan 0.000 0.424 229 A N 1.111 123.978 122.820 0.078 0.000 1.883 229 A HA -0.177 4.144 4.320 0.002 0.000 0.217 229 A C 2.278 179.901 177.584 0.066 0.000 1.186 229 A CA 1.848 53.917 52.037 0.053 0.000 0.624 229 A CB -1.406 17.608 19.000 0.024 0.000 0.822 229 A HN 0.499 nan 8.150 nan 0.000 0.444 230 G N -1.119 107.721 108.800 0.066 0.000 2.480 230 G HA2 -0.233 3.729 3.960 0.002 0.000 0.216 230 G HA3 -0.233 3.729 3.960 0.002 0.000 0.216 230 G C 1.458 176.450 174.900 0.153 0.000 1.200 230 G CA 1.165 46.302 45.100 0.061 0.000 0.782 230 G HN 0.396 nan 8.290 nan 0.000 0.554 231 F N 2.553 122.494 119.950 -0.015 0.000 2.091 231 F HA -0.131 4.397 4.527 0.002 0.000 0.299 231 F C 2.831 178.674 175.800 0.071 0.000 1.103 231 F CA 1.961 59.966 58.000 0.008 0.000 1.228 231 F CB -1.030 37.985 39.000 0.025 0.000 0.984 231 F HN 0.157 nan 8.300 nan 0.000 0.477 232 T N 1.076 115.763 114.554 0.221 0.000 2.607 232 T HA -0.235 4.116 4.350 0.002 0.000 0.267 232 T C 2.232 177.125 174.700 0.322 0.000 1.049 232 T CA 2.124 64.331 62.100 0.177 0.000 1.162 232 T CB -1.067 67.903 68.868 0.170 0.000 0.863 232 T HN 0.343 nan 8.240 nan 0.000 0.424 233 A N 1.026 123.952 122.820 0.176 0.000 1.883 233 A HA -0.104 4.217 4.320 0.002 0.000 0.217 233 A C 2.626 180.309 177.584 0.166 0.000 1.186 233 A CA 1.819 53.902 52.037 0.077 0.000 0.624 233 A CB -1.173 17.815 19.000 -0.020 0.000 0.822 233 A HN 0.374 nan 8.150 nan 0.000 0.444 234 V N -0.039 119.984 119.914 0.182 0.000 2.392 234 V HA -0.322 3.800 4.120 0.002 0.000 0.249 234 V C 2.679 178.903 176.094 0.216 0.000 1.059 234 V CA 2.027 64.425 62.300 0.163 0.000 1.051 234 V CB -0.784 31.120 31.823 0.135 0.000 0.658 234 V HN 0.503 nan 8.190 nan 0.000 0.455 235 M N -1.050 118.728 119.600 0.296 0.000 2.064 235 M HA -0.094 4.388 4.480 0.002 0.000 0.260 235 M C 2.242 178.666 176.300 0.207 0.000 1.073 235 M CA 1.831 57.271 55.300 0.232 0.000 1.124 235 M CB -1.323 31.369 32.600 0.154 0.000 1.326 235 M HN 0.299 nan 8.290 nan 0.000 0.410 236 F N 1.122 121.097 119.950 0.042 0.000 2.032 236 F HA -0.282 4.246 4.527 0.002 0.000 0.297 236 F C 2.489 178.310 175.800 0.034 0.000 1.125 236 F CA 1.716 59.733 58.000 0.029 0.000 1.202 236 F CB -1.261 37.752 39.000 0.021 0.000 0.958 236 F HN 0.070 nan 8.300 nan 0.000 0.491 237 L N -0.910 120.479 121.223 0.276 0.000 2.043 237 L HA -0.279 4.062 4.340 0.002 0.000 0.212 237 L C 2.347 179.284 176.870 0.112 0.000 1.075 237 L CA 1.884 56.814 54.840 0.150 0.000 0.752 237 L CB -1.264 40.854 42.059 0.099 0.000 0.891 237 L HN 0.221 nan 8.230 nan 0.000 0.432 238 T N -0.615 114.005 114.554 0.110 0.000 2.684 238 T HA -0.168 4.183 4.350 0.002 0.000 0.267 238 T C 2.000 176.745 174.700 0.075 0.000 1.036 238 T CA 1.498 63.645 62.100 0.079 0.000 1.148 238 T CB -0.340 68.577 68.868 0.082 0.000 0.863 238 T HN 0.063 nan 8.240 nan 0.000 0.436 239 V N 1.552 121.513 119.914 0.079 0.000 2.261 239 V HA -0.115 4.006 4.120 0.002 0.000 0.246 239 V C 2.441 178.578 176.094 0.072 0.000 1.047 239 V CA 1.381 63.717 62.300 0.060 0.000 1.015 239 V CB -0.753 31.087 31.823 0.028 0.000 0.642 239 V HN 0.304 nan 8.190 nan 0.000 0.446 240 L N 0.210 121.488 121.223 0.091 0.000 2.079 240 L HA -0.142 4.200 4.340 0.002 0.000 0.210 240 L C 2.492 179.417 176.870 0.092 0.000 1.081 240 L CA 2.090 56.987 54.840 0.095 0.000 0.752 240 L CB -0.890 41.240 42.059 0.119 0.000 0.896 240 L HN 0.313 nan 8.230 nan 0.000 0.433 241 S N -1.125 114.629 115.700 0.090 0.000 2.348 241 S HA -0.169 4.302 4.470 0.002 0.000 0.221 241 S C 1.995 176.673 174.600 0.130 0.000 1.033 241 S CA 1.468 59.723 58.200 0.091 0.000 1.010 241 S CB -0.509 62.727 63.200 0.061 0.000 0.891 241 S HN 0.355 nan 8.310 nan 0.000 0.442 242 V N 2.450 122.434 119.914 0.118 0.000 2.287 242 V HA -0.214 3.908 4.120 0.002 0.000 0.248 242 V C 2.217 178.418 176.094 0.177 0.000 1.053 242 V CA 1.710 64.108 62.300 0.164 0.000 1.027 242 V CB -0.926 30.963 31.823 0.111 0.000 0.646 242 V HN 0.390 nan 8.190 nan 0.000 0.447 243 L N -0.829 120.461 121.223 0.112 0.000 1.970 243 L HA -0.207 4.135 4.340 0.002 0.000 0.212 243 L C 2.463 179.378 176.870 0.075 0.000 1.071 243 L CA 1.670 56.557 54.840 0.078 0.000 0.751 243 L CB -0.676 41.418 42.059 0.059 0.000 0.889 243 L HN 0.256 nan 8.230 nan 0.000 0.432 244 L N -1.395 119.884 121.223 0.093 0.000 2.127 244 L HA -0.275 4.066 4.340 0.002 0.000 0.211 244 L C 2.666 179.598 176.870 0.105 0.000 1.089 244 L CA 1.219 56.113 54.840 0.090 0.000 0.757 244 L CB -0.595 41.522 42.059 0.095 0.000 0.899 244 L HN 0.278 nan 8.230 nan 0.000 0.434 245 Y N 0.481 120.805 120.300 0.039 0.000 2.181 245 Y HA -0.217 4.334 4.550 0.002 0.000 0.288 245 Y C 2.167 178.093 175.900 0.043 0.000 1.146 245 Y CA 1.463 59.583 58.100 0.035 0.000 1.164 245 Y CB -0.263 38.211 38.460 0.023 0.000 0.982 245 Y HN 0.011 nan 8.280 nan 0.000 0.515 246 L N -0.808 120.262 121.223 -0.254 0.000 2.109 246 L HA -0.160 4.181 4.340 0.002 0.000 0.207 246 L C 2.314 179.084 176.870 -0.168 0.000 1.086 246 L CA 1.644 56.304 54.840 -0.300 0.000 0.760 246 L CB -0.863 41.143 42.059 -0.089 0.000 0.910 246 L HN 0.160 nan 8.230 nan 0.000 0.437 247 T N -0.744 113.768 114.554 -0.068 0.000 2.746 247 T HA -0.186 4.166 4.350 0.002 0.000 0.267 247 T C 1.675 176.373 174.700 -0.003 0.000 1.039 247 T CA 1.752 63.839 62.100 -0.022 0.000 1.142 247 T CB -0.340 68.535 68.868 0.012 0.000 0.866 247 T HN 0.277 nan 8.240 nan 0.000 0.444 248 N N 1.082 119.788 118.700 0.009 0.000 2.106 248 N HA -0.070 4.671 4.740 0.002 0.000 0.188 248 N C 1.766 177.344 175.510 0.114 0.000 1.029 248 N CA 1.337 54.455 53.050 0.115 0.000 0.848 248 N CB -0.165 38.392 38.487 0.116 0.000 1.007 248 N HN 0.323 nan 8.380 nan 0.000 0.423 249 K N 0.148 120.487 120.400 -0.102 0.000 2.057 249 K HA -0.138 4.184 4.320 0.002 0.000 0.207 249 K C 2.262 178.855 176.600 -0.012 0.000 1.049 249 K CA 1.081 57.300 56.287 -0.113 0.000 0.931 249 K CB -0.100 32.174 32.500 -0.378 0.000 0.714 249 K HN 0.084 nan 8.250 nan 0.000 0.440 250 R N 0.375 120.848 120.500 -0.045 0.000 2.070 250 R HA -0.151 4.190 4.340 0.002 0.000 0.232 250 R C 2.341 178.643 176.300 0.004 0.000 1.138 250 R CA 1.592 57.680 56.100 -0.021 0.000 0.936 250 R CB -0.543 29.736 30.300 -0.035 0.000 0.839 250 R HN 0.210 nan 8.270 nan 0.000 0.429 251 L N -0.246 120.981 121.223 0.006 0.000 2.013 251 L HA -0.177 4.164 4.340 0.002 0.000 0.212 251 L C 1.601 178.411 176.870 -0.100 0.000 1.073 251 L CA 1.865 56.675 54.840 -0.050 0.000 0.753 251 L CB -0.735 41.294 42.059 -0.051 0.000 0.890 251 L HN 0.308 nan 8.230 nan 0.000 0.432 252 W N -0.742 120.536 121.300 -0.035 0.000 2.518 252 W HA 0.088 4.750 4.660 0.002 0.000 0.273 252 W C 2.500 179.006 176.519 -0.022 0.000 1.247 252 W CA 1.369 58.699 57.345 -0.024 0.000 1.288 252 W CB -0.503 28.945 29.460 -0.021 0.000 1.107 252 W HN 0.268 nan 8.180 nan 0.000 0.586 253 A N 0.241 123.158 122.820 0.161 0.000 2.032 253 A HA -0.150 4.171 4.320 0.002 0.000 0.221 253 A C 2.158 179.773 177.584 0.052 0.000 1.165 253 A CA 1.808 53.901 52.037 0.094 0.000 0.645 253 A CB -1.382 17.646 19.000 0.047 0.000 0.807 253 A HN 0.288 nan 8.150 nan 0.000 0.453 254 G N -1.512 107.292 108.800 0.006 0.000 2.882 254 G HA2 0.206 4.167 3.960 0.002 0.000 0.206 254 G HA3 0.206 4.167 3.960 0.002 0.000 0.206 254 G C 0.946 175.829 174.900 -0.029 0.000 1.155 254 G CA 1.053 46.137 45.100 -0.026 0.000 0.800 254 G HN 0.388 nan 8.290 nan 0.000 0.524 255 V N -0.395 119.528 119.914 0.015 0.000 2.996 255 V HA 0.165 4.287 4.120 0.002 0.000 0.235 255 V C 1.320 177.473 176.094 0.098 0.000 1.205 255 V CA 0.778 63.102 62.300 0.040 0.000 1.225 255 V CB -0.170 31.683 31.823 0.050 0.000 0.995 255 V HN 0.381 nan 8.190 nan 0.000 0.484 256 K N 0.000 120.487 120.400 0.145 0.000 2.780 256 K HA 0.000 4.321 4.320 0.002 0.000 0.191 256 K CA 0.000 56.355 56.287 0.113 0.000 0.838 256 K CB 0.000 32.575 32.500 0.125 0.000 1.064 256 K HN 0.000 nan 8.250 nan 0.000 0.543