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 2h5y_1_A DATA FIRST_RESID 2 DATA SEQUENCE TAPVTVFAAA SLKESMDEAA TAYEKATGTP VRVSYAASSA LARQIEQGAP DATA SEQUENCE ADVFLSADLE WMDYLQQHGL VLPAQRHNLL GNTLVLVAPA SSKLRVDPRA DATA SEQUENCE PGAIAKALGE NGRLAVGQTA SVPAGKYAAA ALRKLGQWDS VSNRLAESES DATA SEQUENCE VRAALMLVSR GEAPLGIVYG SDARADAKVR VVATFPDDSH DAIVYPVAAL DATA SEQUENCE KNSNNPATAA FVSWLGSKPA KAIFARRGFS LK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.697 174.700 -0.006 0.000 1.109 2 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 2 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 3 A N 5.253 128.070 122.820 -0.006 0.000 2.522 3 A HA 0.548 4.867 4.320 -0.001 0.000 0.256 3 A C -1.890 175.682 177.584 -0.019 0.000 1.086 3 A CA -0.722 51.308 52.037 -0.013 0.000 0.763 3 A CB -0.405 18.586 19.000 -0.014 0.000 1.024 3 A HN 0.503 nan 8.150 nan 0.000 0.502 4 P HA 0.162 nan 4.420 nan 0.000 0.271 4 P C -0.279 176.975 177.300 -0.076 0.000 1.218 4 P CA -0.179 62.894 63.100 -0.044 0.000 0.780 4 P CB 0.680 32.354 31.700 -0.044 0.000 0.901 5 V N 3.151 122.990 119.914 -0.125 0.000 2.479 5 V HA 0.044 4.164 4.120 -0.001 0.000 0.281 5 V C 0.900 176.854 176.094 -0.233 0.000 1.031 5 V CA 0.642 62.818 62.300 -0.207 0.000 1.038 5 V CB -0.155 31.449 31.823 -0.365 0.000 0.981 5 V HN 0.553 nan 8.190 nan 0.000 0.478 6 T N 5.694 120.146 114.554 -0.171 0.000 2.727 6 T HA 0.426 4.775 4.350 -0.001 0.000 0.298 6 T C -0.162 174.466 174.700 -0.119 0.000 0.942 6 T CA -0.216 61.816 62.100 -0.114 0.000 0.997 6 T CB 0.895 69.716 68.868 -0.078 0.000 0.917 6 T HN 0.378 nan 8.240 nan 0.000 0.487 7 V N 5.018 124.891 119.914 -0.068 0.000 2.417 7 V HA 0.459 4.579 4.120 -0.001 0.000 0.291 7 V C -0.694 175.544 176.094 0.241 0.000 1.024 7 V CA -0.928 61.366 62.300 -0.009 0.000 0.861 7 V CB 1.066 32.805 31.823 -0.140 0.000 0.985 7 V HN 0.681 nan 8.190 nan 0.000 0.436 8 F N 3.598 123.543 119.950 -0.009 0.000 2.385 8 F HA 0.763 5.281 4.527 -0.015 0.000 0.360 8 F C 0.511 176.395 175.800 0.140 0.000 1.122 8 F CA -1.227 56.796 58.000 0.039 0.000 1.090 8 F CB 1.436 40.503 39.000 0.112 0.000 1.150 8 F HN 0.544 nan 8.300 nan 0.000 0.472 9 A N 2.767 125.648 122.820 0.103 0.000 2.356 9 A HA 0.797 5.116 4.320 -0.001 0.000 0.310 9 A C -0.307 177.426 177.584 0.247 0.000 1.075 9 A CA -0.727 51.391 52.037 0.135 0.000 0.746 9 A CB 0.841 19.894 19.000 0.089 0.000 1.221 9 A HN 0.929 nan 8.150 nan 0.000 0.443 10 A N 1.319 124.293 122.820 0.257 0.000 2.603 10 A HA 0.366 4.686 4.320 -0.001 0.000 0.235 10 A C 1.639 179.459 177.584 0.393 0.000 1.035 10 A CA 0.661 52.875 52.037 0.295 0.000 0.755 10 A CB -0.324 18.858 19.000 0.303 0.000 0.954 10 A HN 2.264 nan 8.150 nan 0.000 0.511 11 A N 2.429 125.440 122.820 0.319 0.000 1.958 11 A HA -0.162 4.157 4.320 -0.001 0.000 0.221 11 A C 2.359 180.094 177.584 0.252 0.000 1.178 11 A CA 2.564 54.763 52.037 0.270 0.000 0.642 11 A CB -1.144 17.963 19.000 0.178 0.000 0.816 11 A HN 1.874 nan 8.150 nan 0.000 0.453 12 S N -0.456 115.469 115.700 0.375 0.000 2.507 12 S HA 0.053 4.522 4.470 -0.001 0.000 0.235 12 S C 1.321 176.183 174.600 0.436 0.000 0.988 12 S CA 1.092 59.557 58.200 0.442 0.000 0.944 12 S CB -0.481 63.123 63.200 0.673 0.000 0.762 12 S HN 0.469 nan 8.310 nan 0.000 0.526 13 L N 0.255 121.697 121.223 0.364 0.000 2.611 13 L HA 0.245 4.584 4.340 -0.001 0.000 0.229 13 L C 2.257 179.237 176.870 0.183 0.000 1.137 13 L CA -0.079 54.934 54.840 0.289 0.000 0.901 13 L CB -0.212 42.029 42.059 0.304 0.000 1.098 13 L HN 0.180 nan 8.230 nan 0.000 0.456 14 K N 1.641 121.966 120.400 -0.125 0.000 2.015 14 K HA -0.265 4.055 4.320 -0.001 0.000 0.220 14 K C 1.728 178.174 176.600 -0.256 0.000 1.055 14 K CA 2.201 58.091 56.287 -0.663 0.000 0.951 14 K CB -0.049 32.159 32.500 -0.486 0.000 0.725 14 K HN 0.186 nan 8.250 nan 0.000 0.449 15 E N -0.224 119.936 120.200 -0.067 0.000 2.107 15 E HA -0.065 4.284 4.350 -0.001 0.000 0.191 15 E C 2.023 178.629 176.600 0.010 0.000 0.982 15 E CA 1.377 57.768 56.400 -0.015 0.000 0.809 15 E CB -0.254 29.451 29.700 0.010 0.000 0.756 15 E HN 0.546 nan 8.360 nan 0.000 0.459 16 S N 0.345 116.064 115.700 0.032 0.000 2.355 16 S HA -0.136 4.333 4.470 -0.001 0.000 0.222 16 S C 1.935 176.451 174.600 -0.139 0.000 1.031 16 S CA 0.941 59.049 58.200 -0.154 0.000 0.993 16 S CB -0.170 62.923 63.200 -0.180 0.000 0.859 16 S HN 0.041 nan 8.310 nan 0.000 0.453 17 M N 2.008 121.696 119.600 0.147 0.000 2.254 17 M HA 0.011 4.490 4.480 -0.001 0.000 0.265 17 M C 1.451 177.921 176.300 0.283 0.000 1.066 17 M CA 1.096 56.584 55.300 0.313 0.000 1.123 17 M CB -1.473 31.416 32.600 0.481 0.000 1.388 17 M HN 0.271 nan 8.290 nan 0.000 0.425 18 D N 0.216 120.766 120.400 0.250 0.000 2.104 18 D HA -0.195 4.444 4.640 -0.001 0.000 0.194 18 D C 1.905 178.278 176.300 0.122 0.000 0.994 18 D CA 1.290 55.402 54.000 0.187 0.000 0.830 18 D CB -0.173 40.695 40.800 0.114 0.000 0.959 18 D HN 0.481 nan 8.370 nan 0.000 0.452 19 E N 0.191 120.432 120.200 0.068 0.000 2.051 19 E HA -0.174 4.176 4.350 -0.001 0.000 0.192 19 E C 1.973 178.642 176.600 0.114 0.000 0.991 19 E CA 1.135 57.564 56.400 0.048 0.000 0.799 19 E CB -0.019 29.667 29.700 -0.024 0.000 0.748 19 E HN 0.185 nan 8.360 nan 0.000 0.449 20 A N 1.162 124.064 122.820 0.138 0.000 1.902 20 A HA -0.117 4.202 4.320 -0.001 0.000 0.217 20 A C 2.409 180.227 177.584 0.389 0.000 1.181 20 A CA 1.849 54.115 52.037 0.381 0.000 0.623 20 A CB -0.856 18.406 19.000 0.436 0.000 0.818 20 A HN 0.424 nan 8.150 nan 0.000 0.443 21 A N -0.974 122.026 122.820 0.299 0.000 1.883 21 A HA -0.123 4.196 4.320 -0.001 0.000 0.217 21 A C 2.325 179.989 177.584 0.134 0.000 1.186 21 A CA 2.425 54.583 52.037 0.202 0.000 0.624 21 A CB -1.332 17.740 19.000 0.120 0.000 0.822 21 A HN 0.436 nan 8.150 nan 0.000 0.444 22 T N 0.141 114.764 114.554 0.114 0.000 2.708 22 T HA 0.012 4.361 4.350 -0.001 0.000 0.266 22 T C 2.227 176.961 174.700 0.055 0.000 1.037 22 T CA 1.586 63.728 62.100 0.071 0.000 1.146 22 T CB -0.440 68.467 68.868 0.065 0.000 0.865 22 T HN 0.600 nan 8.240 nan 0.000 0.435 23 A N 0.330 123.214 122.820 0.105 0.000 1.930 23 A HA -0.075 4.244 4.320 -0.001 0.000 0.217 23 A C 2.091 179.628 177.584 -0.078 0.000 1.175 23 A CA 1.374 53.483 52.037 0.119 0.000 0.627 23 A CB -0.975 18.226 19.000 0.334 0.000 0.815 23 A HN 0.559 nan 8.150 nan 0.000 0.443 24 Y N 0.469 120.499 120.300 -0.451 0.000 2.145 24 Y HA -0.209 4.340 4.550 -0.001 0.000 0.286 24 Y C 2.379 178.057 175.900 -0.370 0.000 1.145 24 Y CA 2.243 59.849 58.100 -0.823 0.000 1.148 24 Y CB -0.303 37.757 38.460 -0.668 0.000 0.981 24 Y HN 0.519 nan 8.280 nan 0.000 0.507 25 E N 0.164 120.282 120.200 -0.136 0.000 2.110 25 E HA -0.271 4.078 4.350 -0.001 0.000 0.193 25 E C 2.291 178.789 176.600 -0.170 0.000 0.988 25 E CA 1.345 57.662 56.400 -0.138 0.000 0.804 25 E CB -0.202 29.480 29.700 -0.029 0.000 0.745 25 E HN 0.468 nan 8.360 nan 0.000 0.458 26 K N 0.062 120.386 120.400 -0.126 0.000 2.063 26 K HA -0.167 4.152 4.320 -0.001 0.000 0.208 26 K C 1.986 178.507 176.600 -0.131 0.000 1.048 26 K CA 1.344 57.577 56.287 -0.089 0.000 0.928 26 K CB -0.180 32.301 32.500 -0.032 0.000 0.713 26 K HN 0.158 nan 8.250 nan 0.000 0.442 27 A N 0.116 122.808 122.820 -0.213 0.000 1.929 27 A HA -0.096 4.223 4.320 -0.001 0.000 0.216 27 A C 2.008 179.428 177.584 -0.274 0.000 1.176 27 A CA 1.994 53.904 52.037 -0.211 0.000 0.628 27 A CB -0.443 18.424 19.000 -0.222 0.000 0.816 27 A HN 0.613 nan 8.150 nan 0.000 0.444 28 T N -6.455 107.840 114.554 -0.432 0.000 2.959 28 T HA 0.431 4.780 4.350 -0.001 0.000 0.254 28 T C 1.430 175.990 174.700 -0.233 0.000 1.003 28 T CA 1.085 62.952 62.100 -0.388 0.000 0.950 28 T CB 0.409 68.866 68.868 -0.685 0.000 1.090 28 T HN 1.686 nan 8.240 nan 0.000 0.503 29 G N 1.401 110.079 108.800 -0.203 0.000 2.184 29 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.264 29 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.264 29 G C 0.178 175.029 174.900 -0.081 0.000 0.975 29 G CA 0.346 45.379 45.100 -0.111 0.000 0.642 29 G HN 0.739 nan 8.290 nan 0.000 0.536 30 T N 4.193 118.687 114.554 -0.100 0.000 2.729 30 T HA 0.519 4.868 4.350 -0.001 0.000 0.296 30 T C -1.905 172.823 174.700 0.047 0.000 0.928 30 T CA -0.666 61.441 62.100 0.011 0.000 1.045 30 T CB 2.157 71.108 68.868 0.138 0.000 0.902 30 T HN 0.229 nan 8.240 nan 0.000 0.500 31 P HA 0.273 nan 4.420 nan 0.000 0.272 31 P C -0.898 176.395 177.300 -0.013 0.000 1.223 31 P CA -0.361 62.743 63.100 0.007 0.000 0.784 31 P CB 0.746 32.441 31.700 -0.008 0.000 0.923 32 V N 4.297 124.186 119.914 -0.041 0.000 2.531 32 V HA 0.389 4.508 4.120 -0.001 0.000 0.301 32 V C 0.143 176.173 176.094 -0.106 0.000 1.034 32 V CA -0.648 61.556 62.300 -0.159 0.000 0.865 32 V CB 1.885 33.551 31.823 -0.262 0.000 0.995 32 V HN 0.441 nan 8.190 nan 0.000 0.424 33 R N 3.549 123.977 120.500 -0.120 0.000 2.310 33 R HA 0.634 4.973 4.340 -0.001 0.000 0.324 33 R C -1.007 175.243 176.300 -0.085 0.000 0.955 33 R CA -0.565 55.497 56.100 -0.064 0.000 0.830 33 R CB 1.671 31.950 30.300 -0.035 0.000 1.154 33 R HN 0.475 nan 8.270 nan 0.000 0.458 34 V N 1.691 121.550 119.914 -0.092 0.000 2.483 34 V HA 0.455 4.574 4.120 -0.001 0.000 0.295 34 V C 0.323 176.210 176.094 -0.346 0.000 1.035 34 V CA -0.626 61.533 62.300 -0.235 0.000 0.896 34 V CB 1.959 33.612 31.823 -0.283 0.000 0.986 34 V HN 0.638 nan 8.190 nan 0.000 0.447 35 S N 3.124 118.560 115.700 -0.440 0.000 2.473 35 S HA 0.764 5.233 4.470 -0.001 0.000 0.307 35 S C -1.270 172.938 174.600 -0.654 0.000 1.094 35 S CA -0.398 57.519 58.200 -0.472 0.000 1.070 35 S CB 0.962 63.813 63.200 -0.582 0.000 1.019 35 S HN 0.546 nan 8.310 nan 0.000 0.480 36 Y N 1.067 121.302 120.300 -0.109 0.000 2.468 36 Y HA 0.801 5.351 4.550 0.000 0.000 0.342 36 Y C 0.363 176.210 175.900 -0.089 0.000 1.021 36 Y CA -0.571 57.501 58.100 -0.048 0.000 1.079 36 Y CB 1.798 40.265 38.460 0.013 0.000 1.226 36 Y HN 0.854 nan 8.280 nan 0.000 0.460 37 A N 0.788 123.667 122.820 0.099 0.000 2.511 37 A HA 0.788 5.107 4.320 -0.001 0.000 0.293 37 A C -1.347 176.266 177.584 0.048 0.000 1.098 37 A CA -0.584 51.465 52.037 0.019 0.000 0.643 37 A CB -0.151 18.790 19.000 -0.099 0.000 1.302 37 A HN 1.071 nan 8.150 nan 0.000 0.446 38 A N 0.370 123.186 122.820 -0.006 0.000 2.561 38 A HA 0.452 4.771 4.320 -0.001 0.000 0.234 38 A C 1.321 178.860 177.584 -0.075 0.000 1.055 38 A CA 0.695 52.717 52.037 -0.025 0.000 0.756 38 A CB -0.370 18.578 19.000 -0.086 0.000 0.986 38 A HN 1.540 nan 8.150 nan 0.000 0.505 39 S N 1.395 117.076 115.700 -0.033 0.000 2.387 39 S HA -0.217 4.252 4.470 -0.001 0.000 0.230 39 S C 2.320 176.653 174.600 -0.445 0.000 1.035 39 S CA 1.806 60.017 58.200 0.019 0.000 1.014 39 S CB -0.490 62.775 63.200 0.108 0.000 0.836 39 S HN 1.081 nan 8.310 nan 0.000 0.466 40 S N 2.832 117.935 115.700 -0.996 0.000 2.353 40 S HA -0.129 4.340 4.470 -0.001 0.000 0.222 40 S C 2.146 176.123 174.600 -1.038 0.000 1.035 40 S CA 1.045 58.128 58.200 -1.862 0.000 1.025 40 S CB -0.941 61.591 63.200 -1.114 0.000 0.902 40 S HN 0.567 nan 8.310 nan 0.000 0.440 41 A N 2.226 124.723 122.820 -0.537 0.000 1.883 41 A HA 0.063 4.382 4.320 -0.001 0.000 0.217 41 A C 2.382 179.794 177.584 -0.287 0.000 1.186 41 A CA 1.593 53.427 52.037 -0.337 0.000 0.624 41 A CB -0.983 17.888 19.000 -0.216 0.000 0.822 41 A HN 0.522 nan 8.150 nan 0.000 0.444 42 L N -0.842 120.237 121.223 -0.241 0.000 2.017 42 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 42 L C 3.138 179.849 176.870 -0.264 0.000 1.073 42 L CA 1.227 55.991 54.840 -0.126 0.000 0.745 42 L CB -0.679 41.448 42.059 0.112 0.000 0.894 42 L HN 0.447 nan 8.230 nan 0.000 0.432 43 A N 0.093 122.622 122.820 -0.486 0.000 1.902 43 A HA -0.205 4.115 4.320 -0.001 0.000 0.217 43 A C 2.397 179.886 177.584 -0.158 0.000 1.181 43 A CA 1.527 53.305 52.037 -0.431 0.000 0.623 43 A CB -0.495 18.438 19.000 -0.112 0.000 0.818 43 A HN 0.328 nan 8.150 nan 0.000 0.443 44 R N -0.726 119.620 120.500 -0.257 0.000 2.081 44 R HA -0.157 4.182 4.340 -0.001 0.000 0.235 44 R C 2.460 178.728 176.300 -0.053 0.000 1.131 44 R CA 1.668 57.706 56.100 -0.103 0.000 0.960 44 R CB -0.369 29.821 30.300 -0.183 0.000 0.856 44 R HN 0.691 nan 8.270 nan 0.000 0.436 45 Q N 0.433 120.195 119.800 -0.063 0.000 2.084 45 Q HA -0.133 4.206 4.340 -0.001 0.000 0.202 45 Q C 2.167 178.182 176.000 0.025 0.000 0.978 45 Q CA 1.386 57.202 55.803 0.021 0.000 0.844 45 Q CB -0.114 28.688 28.738 0.107 0.000 0.898 45 Q HN 0.365 nan 8.270 nan 0.000 0.426 46 I N 0.645 121.198 120.570 -0.029 0.000 2.179 46 I HA -0.259 3.910 4.170 -0.001 0.000 0.242 46 I C 2.588 178.645 176.117 -0.100 0.000 1.088 46 I CA 0.979 62.199 61.300 -0.134 0.000 1.357 46 I CB -0.350 37.489 38.000 -0.267 0.000 1.051 46 I HN 0.260 nan 8.210 nan 0.000 0.409 47 E N 1.251 121.408 120.200 -0.070 0.000 2.130 47 E HA -0.280 4.070 4.350 -0.001 0.000 0.196 47 E C 1.881 178.424 176.600 -0.094 0.000 0.998 47 E CA 1.657 57.986 56.400 -0.119 0.000 0.806 47 E CB -0.066 29.555 29.700 -0.132 0.000 0.738 47 E HN 0.597 nan 8.360 nan 0.000 0.459 48 Q N -1.462 118.307 119.800 -0.051 0.000 2.403 48 Q HA 0.127 4.466 4.340 -0.001 0.000 0.203 48 Q C 0.820 176.802 176.000 -0.029 0.000 0.932 48 Q CA 0.480 56.263 55.803 -0.033 0.000 0.945 48 Q CB 0.664 29.392 28.738 -0.017 0.000 1.045 48 Q HN 0.445 nan 8.270 nan 0.000 0.511 49 G N 0.178 108.952 108.800 -0.043 0.000 2.183 49 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.168 49 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.168 49 G C 0.136 175.004 174.900 -0.053 0.000 1.008 49 G CA -0.314 44.758 45.100 -0.047 0.000 0.677 49 G HN 0.431 nan 8.290 nan 0.000 0.498 50 A N 1.254 124.047 122.820 -0.046 0.000 2.520 50 A HA 0.565 4.884 4.320 -0.001 0.000 0.245 50 A C -0.854 176.623 177.584 -0.179 0.000 1.072 50 A CA -0.105 51.911 52.037 -0.035 0.000 0.761 50 A CB 0.179 19.255 19.000 0.127 0.000 1.004 50 A HN 0.231 nan 8.150 nan 0.000 0.499 51 P HA 0.266 nan 4.420 nan 0.000 0.218 51 P C 0.012 177.127 177.300 -0.308 0.000 1.793 51 P CA 0.218 63.209 63.100 -0.182 0.000 0.941 51 P CB -0.294 31.348 31.700 -0.096 0.000 1.919 52 A N 1.236 123.702 122.820 -0.590 0.000 2.462 52 A HA 0.139 4.458 4.320 -0.001 0.000 0.243 52 A C 1.077 178.446 177.584 -0.358 0.000 1.076 52 A CA 0.020 51.598 52.037 -0.764 0.000 0.773 52 A CB 0.281 18.467 19.000 -1.357 0.000 1.010 52 A HN 0.169 nan 8.150 nan 0.000 0.493 53 D N 0.269 120.521 120.400 -0.246 0.000 2.262 53 D HA 0.145 4.784 4.640 -0.001 0.000 0.212 53 D C 0.033 176.291 176.300 -0.071 0.000 0.964 53 D CA 1.199 55.120 54.000 -0.133 0.000 0.875 53 D CB 0.414 41.144 40.800 -0.116 0.000 0.996 53 D HN 0.249 nan 8.370 nan 0.000 0.497 54 V N 1.018 120.897 119.914 -0.059 0.000 2.789 54 V HA 0.369 4.488 4.120 -0.001 0.000 0.311 54 V C -1.266 174.922 176.094 0.158 0.000 1.073 54 V CA -0.987 61.349 62.300 0.061 0.000 0.921 54 V CB 2.904 34.790 31.823 0.105 0.000 1.009 54 V HN -0.090 nan 8.190 nan 0.000 0.426 55 F N 5.039 124.997 119.950 0.013 0.000 2.529 55 F HA 0.841 5.372 4.527 0.007 0.000 0.320 55 F C -1.355 174.493 175.800 0.080 0.000 1.118 55 F CA -1.479 56.560 58.000 0.065 0.000 0.915 55 F CB 1.649 40.685 39.000 0.060 0.000 1.161 55 F HN 0.288 nan 8.300 nan 0.000 0.445 56 L N 5.057 126.095 121.223 -0.309 0.000 2.343 56 L HA 0.500 4.839 4.340 -0.001 0.000 0.278 56 L C -0.091 176.361 176.870 -0.697 0.000 0.996 56 L CA -0.326 54.261 54.840 -0.422 0.000 0.831 56 L CB 1.694 43.692 42.059 -0.102 0.000 1.232 56 L HN 0.635 nan 8.230 nan 0.000 0.413 57 S N 1.537 116.758 115.700 -0.799 0.000 2.608 57 S HA 0.716 5.185 4.470 -0.001 0.000 0.291 57 S C 0.931 175.387 174.600 -0.239 0.000 1.146 57 S CA 0.015 57.892 58.200 -0.538 0.000 1.043 57 S CB 1.698 64.648 63.200 -0.416 0.000 1.037 57 S HN 0.679 nan 8.310 nan 0.000 0.520 58 A N 2.163 124.846 122.820 -0.228 0.000 2.251 58 A HA 0.280 4.599 4.320 -0.001 0.000 0.209 58 A C 0.111 177.501 177.584 -0.324 0.000 1.187 58 A CA 0.429 52.040 52.037 -0.710 0.000 0.823 58 A CB -0.552 18.252 19.000 -0.327 0.000 0.846 58 A HN 0.889 nan 8.150 nan 0.000 0.486 59 D N -2.833 117.527 120.400 -0.065 0.000 2.583 59 D HA 0.357 4.996 4.640 -0.001 0.000 0.248 59 D C 0.384 176.713 176.300 0.047 0.000 1.209 59 D CA -0.723 53.301 54.000 0.041 0.000 0.848 59 D CB 0.213 40.988 40.800 -0.042 0.000 1.431 59 D HN -0.102 nan 8.370 nan 0.000 0.436 60 L N -0.027 121.223 121.223 0.046 0.000 2.156 60 L HA -0.018 4.321 4.340 -0.001 0.000 0.208 60 L C 2.126 179.017 176.870 0.035 0.000 1.095 60 L CA 1.006 55.872 54.840 0.042 0.000 0.770 60 L CB -0.358 41.722 42.059 0.036 0.000 0.914 60 L HN 0.511 nan 8.230 nan 0.000 0.439 61 E N -0.411 119.761 120.200 -0.046 0.000 2.085 61 E HA -0.245 4.104 4.350 -0.001 0.000 0.194 61 E C 2.044 178.537 176.600 -0.179 0.000 0.994 61 E CA 1.622 57.916 56.400 -0.177 0.000 0.801 61 E CB -0.149 29.338 29.700 -0.355 0.000 0.743 61 E HN 0.504 nan 8.360 nan 0.000 0.453 62 W N -0.021 121.346 121.300 0.110 0.000 2.467 62 W HA -0.083 4.578 4.660 0.001 0.000 0.275 62 W C 2.303 179.057 176.519 0.392 0.000 1.239 62 W CA 0.170 57.645 57.345 0.218 0.000 1.266 62 W CB -0.036 29.560 29.460 0.227 0.000 1.112 62 W HN 0.132 nan 8.180 nan 0.000 0.576 63 M N 0.576 120.473 119.600 0.494 0.000 2.156 63 M HA -0.154 4.325 4.480 -0.001 0.000 0.264 63 M C 1.361 177.834 176.300 0.287 0.000 1.067 63 M CA 1.887 57.438 55.300 0.418 0.000 1.131 63 M CB -0.719 32.009 32.600 0.213 0.000 1.368 63 M HN -0.236 nan 8.290 nan 0.000 0.416 64 D N -0.987 119.523 120.400 0.184 0.000 2.123 64 D HA -0.233 4.406 4.640 -0.001 0.000 0.196 64 D C 1.861 178.247 176.300 0.143 0.000 0.992 64 D CA 1.521 55.586 54.000 0.109 0.000 0.833 64 D CB -0.662 40.158 40.800 0.033 0.000 0.954 64 D HN 0.542 nan 8.370 nan 0.000 0.455 65 Y N 1.413 121.752 120.300 0.066 0.000 2.097 65 Y HA -0.215 4.331 4.550 -0.007 0.000 0.282 65 Y C 2.221 178.278 175.900 0.261 0.000 1.152 65 Y CA 1.536 59.715 58.100 0.132 0.000 1.136 65 Y CB -0.415 38.128 38.460 0.138 0.000 0.975 65 Y HN -0.069 nan 8.280 nan 0.000 0.498 66 L N 0.074 121.501 121.223 0.341 0.000 2.083 66 L HA -0.246 4.093 4.340 -0.001 0.000 0.209 66 L C 2.667 179.596 176.870 0.099 0.000 1.083 66 L CA 1.809 56.756 54.840 0.178 0.000 0.752 66 L CB -0.745 41.438 42.059 0.206 0.000 0.899 66 L HN 0.355 nan 8.230 nan 0.000 0.433 67 Q N 0.181 120.045 119.800 0.106 0.000 2.084 67 Q HA -0.271 4.068 4.340 -0.001 0.000 0.202 67 Q C 2.232 178.227 176.000 -0.008 0.000 0.978 67 Q CA 1.745 57.578 55.803 0.052 0.000 0.844 67 Q CB 0.018 28.789 28.738 0.054 0.000 0.898 67 Q HN 0.522 nan 8.270 nan 0.000 0.426 68 Q N -1.004 118.765 119.800 -0.052 0.000 2.170 68 Q HA -0.177 4.162 4.340 -0.001 0.000 0.203 68 Q C 1.332 177.176 176.000 -0.260 0.000 0.976 68 Q CA 1.405 57.113 55.803 -0.159 0.000 0.858 68 Q CB 0.035 28.650 28.738 -0.205 0.000 0.907 68 Q HN 0.561 nan 8.270 nan 0.000 0.433 69 H N -1.425 117.524 119.070 -0.201 0.000 2.547 69 H HA 0.126 4.685 4.556 0.004 0.000 0.266 69 H C 0.990 176.252 175.328 -0.109 0.000 0.988 69 H CA 0.598 56.529 56.048 -0.195 0.000 1.147 69 H CB 0.395 29.978 29.762 -0.298 0.000 1.365 69 H HN 0.439 nan 8.280 nan 0.000 0.589 70 G N 0.325 109.126 108.800 0.001 0.000 2.148 70 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.254 70 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.254 70 G C 0.851 175.758 174.900 0.013 0.000 0.981 70 G CA 0.526 45.626 45.100 0.001 0.000 0.670 70 G HN 0.429 nan 8.290 nan 0.000 0.528 71 L N -0.834 120.403 121.223 0.024 0.000 2.529 71 L HA 0.370 4.709 4.340 -0.001 0.000 0.223 71 L C 0.657 177.542 176.870 0.025 0.000 1.113 71 L CA 0.270 55.117 54.840 0.012 0.000 0.861 71 L CB 0.547 42.603 42.059 -0.005 0.000 1.012 71 L HN 0.143 nan 8.230 nan 0.000 0.461 72 V N 0.891 120.833 119.914 0.046 0.000 2.638 72 V HA 0.354 4.473 4.120 -0.001 0.000 0.306 72 V C -0.221 175.902 176.094 0.048 0.000 1.052 72 V CA -0.591 61.746 62.300 0.061 0.000 0.885 72 V CB 2.671 34.559 31.823 0.107 0.000 0.999 72 V HN -0.001 nan 8.190 nan 0.000 0.424 73 L N 6.890 128.139 121.223 0.043 0.000 2.312 73 L HA 0.390 4.730 4.340 -0.001 0.000 0.281 73 L C -1.109 175.788 176.870 0.044 0.000 1.070 73 L CA -1.622 53.239 54.840 0.036 0.000 0.805 73 L CB 1.817 43.895 42.059 0.031 0.000 1.174 73 L HN 0.442 nan 8.230 nan 0.000 0.434 74 P HA -0.210 nan 4.420 nan 0.000 0.218 74 P C 1.137 178.469 177.300 0.054 0.000 1.148 74 P CA 1.287 64.413 63.100 0.043 0.000 0.822 74 P CB 0.241 31.959 31.700 0.031 0.000 0.784 75 A N -0.163 122.686 122.820 0.049 0.000 2.067 75 A HA -0.158 4.161 4.320 -0.001 0.000 0.219 75 A C 2.031 179.666 177.584 0.084 0.000 1.158 75 A CA 1.223 53.293 52.037 0.056 0.000 0.661 75 A CB -0.961 18.064 19.000 0.041 0.000 0.801 75 A HN 0.270 nan 8.150 nan 0.000 0.452 76 Q N -0.730 119.120 119.800 0.082 0.000 2.198 76 Q HA 0.104 4.443 4.340 -0.001 0.000 0.209 76 Q C -0.086 175.964 176.000 0.083 0.000 0.848 76 Q CA -0.211 55.649 55.803 0.096 0.000 0.974 76 Q CB 0.366 29.145 28.738 0.069 0.000 1.115 76 Q HN 0.785 nan 8.270 nan 0.000 0.494 77 R N 0.623 121.173 120.500 0.082 0.000 2.740 77 R HA 0.506 4.846 4.340 -0.001 0.000 0.282 77 R C -0.798 175.540 176.300 0.063 0.000 0.969 77 R CA -0.672 55.427 56.100 -0.003 0.000 0.918 77 R CB 1.276 31.587 30.300 0.018 0.000 1.175 77 R HN -0.005 nan 8.270 nan 0.000 0.464 78 H N -0.294 118.778 119.070 0.003 0.000 3.042 78 H HA 0.311 4.867 4.556 -0.000 0.000 0.346 78 H C -1.337 173.976 175.328 -0.025 0.000 1.294 78 H CA -1.170 54.872 56.048 -0.010 0.000 1.141 78 H CB 0.863 30.613 29.762 -0.019 0.000 1.872 78 H HN 0.500 nan 8.280 nan 0.000 0.541 79 N N 0.986 119.754 118.700 0.113 0.000 2.470 79 N HA 0.094 4.833 4.740 -0.001 0.000 0.268 79 N C 0.593 176.131 175.510 0.046 0.000 1.136 79 N CA -0.301 52.775 53.050 0.044 0.000 0.961 79 N CB 1.981 40.497 38.487 0.050 0.000 1.067 79 N HN 0.548 nan 8.380 nan 0.000 0.468 80 L N 2.843 124.043 121.223 -0.038 0.000 2.526 80 L HA 0.434 4.773 4.340 -0.001 0.000 0.210 80 L C -0.279 176.486 176.870 -0.176 0.000 1.048 80 L CA 0.975 55.741 54.840 -0.123 0.000 0.852 80 L CB 0.308 42.206 42.059 -0.268 0.000 1.128 80 L HN 0.412 nan 8.230 nan 0.000 0.482 81 L N -1.319 119.824 121.223 -0.134 0.000 2.376 81 L HA 0.753 5.092 4.340 -0.001 0.000 0.258 81 L C -0.411 176.527 176.870 0.112 0.000 1.013 81 L CA -0.586 54.172 54.840 -0.136 0.000 0.822 81 L CB 1.843 43.586 42.059 -0.527 0.000 1.388 81 L HN 0.010 nan 8.230 nan 0.000 0.413 82 G N -0.223 108.663 108.800 0.144 0.000 2.730 82 G HA2 0.623 4.582 3.960 -0.001 0.000 0.289 82 G HA3 0.623 4.582 3.960 -0.001 0.000 0.289 82 G C -1.721 173.302 174.900 0.204 0.000 1.341 82 G CA -0.281 44.932 45.100 0.188 0.000 0.932 82 G HN 0.443 nan 8.290 nan 0.000 0.481 83 N N -1.796 116.978 118.700 0.123 0.000 3.039 83 N HA 0.662 5.401 4.740 -0.001 0.000 0.257 83 N C -0.576 174.964 175.510 0.049 0.000 1.497 83 N CA -0.139 52.938 53.050 0.046 0.000 0.861 83 N CB 2.160 40.638 38.487 -0.015 0.000 1.479 83 N HN 0.781 nan 8.380 nan 0.000 0.547 84 T N -1.552 113.044 114.554 0.070 0.000 2.940 84 T HA 0.699 5.048 4.350 -0.001 0.000 0.288 84 T C -0.741 174.057 174.700 0.164 0.000 1.045 84 T CA -0.629 61.549 62.100 0.129 0.000 1.018 84 T CB 1.560 70.497 68.868 0.115 0.000 1.151 84 T HN 0.254 nan 8.240 nan 0.000 0.529 85 L N 2.289 123.613 121.223 0.168 0.000 2.322 85 L HA 0.739 5.078 4.340 -0.001 0.000 0.281 85 L C -0.603 176.466 176.870 0.332 0.000 1.014 85 L CA -0.633 54.272 54.840 0.108 0.000 0.815 85 L CB 1.445 43.370 42.059 -0.224 0.000 1.247 85 L HN 0.831 nan 8.230 nan 0.000 0.421 86 V N 2.725 122.801 119.914 0.270 0.000 2.914 86 V HA 0.630 4.749 4.120 -0.001 0.000 0.314 86 V C -0.907 175.370 176.094 0.305 0.000 1.084 86 V CA -1.051 61.403 62.300 0.258 0.000 0.963 86 V CB 1.844 33.734 31.823 0.112 0.000 1.025 86 V HN 0.688 nan 8.190 nan 0.000 0.432 87 L N 4.841 126.168 121.223 0.172 0.000 2.276 87 L HA 0.777 5.117 4.340 -0.001 0.000 0.286 87 L C -0.074 176.825 176.870 0.049 0.000 1.061 87 L CA 0.138 55.059 54.840 0.136 0.000 0.807 87 L CB 1.242 43.256 42.059 -0.075 0.000 1.177 87 L HN 0.911 nan 8.230 nan 0.000 0.429 88 V N 2.456 122.403 119.914 0.056 0.000 2.960 88 V HA 1.065 5.184 4.120 -0.001 0.000 0.315 88 V C -0.286 175.820 176.094 0.019 0.000 1.087 88 V CA -0.285 62.032 62.300 0.027 0.000 0.982 88 V CB 1.198 33.036 31.823 0.025 0.000 1.039 88 V HN 1.033 nan 8.190 nan 0.000 0.437 89 A N 2.633 125.459 122.820 0.009 0.000 2.527 89 A HA 1.026 5.346 4.320 -0.001 0.000 0.293 89 A C -3.123 174.463 177.584 0.003 0.000 1.117 89 A CA -2.137 49.903 52.037 0.005 0.000 0.723 89 A CB 1.698 20.698 19.000 -0.000 0.000 1.313 89 A HN 0.724 nan 8.150 nan 0.000 0.411 90 P HA 0.169 nan 4.420 nan 0.000 0.267 90 P C 0.900 178.200 177.300 -0.000 0.000 1.201 90 P CA 0.873 63.973 63.100 0.001 0.000 0.775 90 P CB 0.642 32.342 31.700 -0.000 0.000 0.854 91 A N 2.515 125.334 122.820 -0.001 0.000 1.986 91 A HA -0.208 4.111 4.320 -0.001 0.000 0.220 91 A C 1.998 179.580 177.584 -0.003 0.000 1.171 91 A CA 2.421 54.457 52.037 -0.002 0.000 0.640 91 A CB -1.619 17.380 19.000 -0.001 0.000 0.811 91 A HN 0.618 nan 8.150 nan 0.000 0.451 92 S N -0.931 114.768 115.700 -0.002 0.000 2.527 92 S HA 0.123 4.592 4.470 -0.001 0.000 0.222 92 S C 1.003 175.601 174.600 -0.004 0.000 0.985 92 S CA 0.542 58.740 58.200 -0.003 0.000 0.921 92 S CB -0.592 62.606 63.200 -0.003 0.000 0.772 92 S HN 0.465 nan 8.310 nan 0.000 0.529 93 S N 1.396 117.094 115.700 -0.004 0.000 2.549 93 S HA 0.215 4.685 4.470 -0.001 0.000 0.286 93 S C 0.739 175.335 174.600 -0.006 0.000 1.314 93 S CA -0.439 57.758 58.200 -0.004 0.000 1.062 93 S CB 0.355 63.553 63.200 -0.004 0.000 0.865 93 S HN 0.244 nan 8.310 nan 0.000 0.498 94 K N 3.582 123.978 120.400 -0.006 0.000 2.372 94 K HA 0.274 4.593 4.320 -0.001 0.000 0.200 94 K C 0.121 176.716 176.600 -0.009 0.000 1.022 94 K CA -0.040 56.242 56.287 -0.008 0.000 1.125 94 K CB -0.306 32.190 32.500 -0.007 0.000 0.855 94 K HN 0.611 nan 8.250 nan 0.000 0.524 95 L N 1.787 123.004 121.223 -0.010 0.000 2.559 95 L HA 0.009 4.348 4.340 -0.001 0.000 0.282 95 L C 0.739 177.600 176.870 -0.016 0.000 1.232 95 L CA 0.422 55.255 54.840 -0.012 0.000 0.885 95 L CB 0.157 42.210 42.059 -0.010 0.000 1.131 95 L HN -0.046 nan 8.230 nan 0.000 0.498 96 R N 2.855 123.344 120.500 -0.018 0.000 2.439 96 R HA 0.665 5.004 4.340 -0.001 0.000 0.310 96 R C -1.718 174.566 176.300 -0.028 0.000 0.955 96 R CA -0.512 55.574 56.100 -0.024 0.000 0.853 96 R CB 1.727 32.015 30.300 -0.020 0.000 1.171 96 R HN 0.411 nan 8.270 nan 0.000 0.449 97 V N 3.473 123.363 119.914 -0.041 0.000 2.668 97 V HA 0.160 4.279 4.120 -0.001 0.000 0.304 97 V C -0.901 175.149 176.094 -0.073 0.000 1.071 97 V CA -0.967 61.305 62.300 -0.048 0.000 0.894 97 V CB 1.957 33.752 31.823 -0.047 0.000 1.008 97 V HN 0.677 nan 8.190 nan 0.000 0.425 98 D N 6.395 126.759 120.400 -0.060 0.000 2.396 98 D HA 0.377 5.017 4.640 -0.001 0.000 0.225 98 D C -1.667 174.587 176.300 -0.076 0.000 1.121 98 D CA -2.086 51.872 54.000 -0.071 0.000 0.853 98 D CB 2.384 43.159 40.800 -0.041 0.000 1.043 98 D HN 0.180 nan 8.370 nan 0.000 0.500 99 P HA -0.079 nan 4.420 nan 0.000 0.219 99 P C 1.040 178.341 177.300 0.001 0.000 1.146 99 P CA 0.902 63.927 63.100 -0.125 0.000 0.808 99 P CB 0.298 31.760 31.700 -0.398 0.000 0.779 100 R N -0.838 119.657 120.500 -0.009 0.000 2.240 100 R HA 0.218 4.557 4.340 -0.001 0.000 0.203 100 R C 0.816 177.132 176.300 0.026 0.000 1.011 100 R CA 0.079 56.195 56.100 0.027 0.000 1.007 100 R CB -0.135 30.175 30.300 0.016 0.000 0.911 100 R HN 0.089 nan 8.270 nan 0.000 0.468 101 A N 3.006 125.833 122.820 0.012 0.000 2.396 101 A HA 0.281 4.600 4.320 -0.001 0.000 0.279 101 A C -2.244 175.354 177.584 0.023 0.000 1.165 101 A CA -1.530 50.514 52.037 0.012 0.000 0.824 101 A CB 0.039 19.040 19.000 0.001 0.000 1.100 101 A HN -0.073 nan 8.150 nan 0.000 0.516 102 P HA 0.137 nan 4.420 nan 0.000 0.258 102 P C 1.161 178.476 177.300 0.025 0.000 1.172 102 P CA 2.104 65.223 63.100 0.032 0.000 0.762 102 P CB 0.468 32.185 31.700 0.028 0.000 0.764 103 G N 3.196 112.014 108.800 0.029 0.000 2.199 103 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.254 103 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.254 103 G C 1.184 176.093 174.900 0.014 0.000 0.982 103 G CA 0.440 45.551 45.100 0.019 0.000 0.632 103 G HN 0.653 nan 8.290 nan 0.000 0.529 104 A N 0.261 123.091 122.820 0.016 0.000 1.898 104 A HA 0.277 4.597 4.320 -0.001 0.000 0.216 104 A C 2.360 179.949 177.584 0.008 0.000 1.181 104 A CA 1.838 53.879 52.037 0.007 0.000 0.620 104 A CB -0.341 18.659 19.000 -0.001 0.000 0.819 104 A HN 0.762 nan 8.150 nan 0.000 0.442 105 I N -0.245 120.339 120.570 0.023 0.000 2.179 105 I HA -0.275 3.894 4.170 -0.001 0.000 0.242 105 I C 2.997 179.124 176.117 0.017 0.000 1.088 105 I CA 1.113 62.432 61.300 0.032 0.000 1.357 105 I CB -0.432 37.615 38.000 0.078 0.000 1.051 105 I HN 0.353 nan 8.210 nan 0.000 0.409 106 A N 0.718 123.544 122.820 0.010 0.000 1.902 106 A HA -0.272 4.048 4.320 -0.001 0.000 0.217 106 A C 2.268 179.846 177.584 -0.009 0.000 1.181 106 A CA 2.017 54.049 52.037 -0.009 0.000 0.623 106 A CB -0.463 18.526 19.000 -0.018 0.000 0.818 106 A HN 0.240 nan 8.150 nan 0.000 0.443 107 K N 0.428 120.826 120.400 -0.004 0.000 2.057 107 K HA 0.029 4.348 4.320 -0.001 0.000 0.207 107 K C 1.829 178.425 176.600 -0.006 0.000 1.049 107 K CA 1.636 57.920 56.287 -0.006 0.000 0.931 107 K CB -0.701 31.797 32.500 -0.004 0.000 0.714 107 K HN 0.329 nan 8.250 nan 0.000 0.440 108 A N 0.331 123.149 122.820 -0.004 0.000 2.172 108 A HA -0.003 4.316 4.320 -0.001 0.000 0.216 108 A C 1.886 179.467 177.584 -0.004 0.000 1.154 108 A CA 0.896 52.931 52.037 -0.004 0.000 0.701 108 A CB -0.582 18.416 19.000 -0.003 0.000 0.789 108 A HN 0.326 nan 8.150 nan 0.000 0.465 109 L N -1.287 119.932 121.223 -0.006 0.000 2.478 109 L HA 0.148 4.487 4.340 -0.001 0.000 0.223 109 L C 1.650 178.513 176.870 -0.011 0.000 1.140 109 L CA 0.360 55.194 54.840 -0.009 0.000 0.842 109 L CB -1.017 41.033 42.059 -0.016 0.000 0.953 109 L HN 0.617 nan 8.230 nan 0.000 0.452 110 G N 0.414 109.208 108.800 -0.010 0.000 2.645 110 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.246 110 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.246 110 G C 0.590 175.483 174.900 -0.012 0.000 1.322 110 G CA 0.140 45.234 45.100 -0.010 0.000 0.898 110 G HN 0.211 nan 8.290 nan 0.000 0.573 111 E N 0.363 120.556 120.200 -0.011 0.000 2.072 111 E HA -0.078 4.272 4.350 -0.001 0.000 0.191 111 E C 2.061 178.652 176.600 -0.015 0.000 0.985 111 E CA 1.791 58.183 56.400 -0.013 0.000 0.801 111 E CB -0.082 29.612 29.700 -0.010 0.000 0.750 111 E HN 0.559 nan 8.360 nan 0.000 0.452 112 N N -0.575 118.116 118.700 -0.014 0.000 2.143 112 N HA 0.120 4.859 4.740 -0.001 0.000 0.222 112 N C 0.368 175.868 175.510 -0.017 0.000 1.264 112 N CA 0.049 53.090 53.050 -0.016 0.000 0.897 112 N CB 1.358 39.837 38.487 -0.013 0.000 1.092 112 N HN -0.031 nan 8.380 nan 0.000 0.516 113 G N 0.782 109.573 108.800 -0.015 0.000 2.559 113 G HA2 0.170 4.129 3.960 -0.001 0.000 0.235 113 G HA3 0.170 4.129 3.960 -0.001 0.000 0.235 113 G C -0.158 174.730 174.900 -0.020 0.000 1.266 113 G CA -0.109 44.983 45.100 -0.014 0.000 0.847 113 G HN 0.137 nan 8.290 nan 0.000 0.583 114 R N 0.026 120.515 120.500 -0.018 0.000 2.778 114 R HA 0.368 4.707 4.340 -0.001 0.000 0.277 114 R C -1.082 175.209 176.300 -0.015 0.000 0.977 114 R CA -1.070 55.016 56.100 -0.023 0.000 0.950 114 R CB 2.092 32.378 30.300 -0.024 0.000 1.165 114 R HN 0.378 nan 8.270 nan 0.000 0.474 115 L N 2.191 123.402 121.223 -0.020 0.000 2.261 115 L HA 0.342 4.681 4.340 -0.001 0.000 0.289 115 L C -0.351 176.520 176.870 0.002 0.000 1.059 115 L CA 0.061 54.901 54.840 -0.001 0.000 0.816 115 L CB 0.908 42.967 42.059 -0.000 0.000 1.191 115 L HN 0.754 nan 8.230 nan 0.000 0.431 116 A N 5.816 128.641 122.820 0.007 0.000 2.451 116 A HA 0.565 4.884 4.320 -0.001 0.000 0.266 116 A C -0.291 177.296 177.584 0.005 0.000 1.119 116 A CA 0.267 52.307 52.037 0.004 0.000 0.786 116 A CB -0.163 18.838 19.000 0.003 0.000 1.061 116 A HN 1.108 nan 8.150 nan 0.000 0.503 117 V N 0.285 120.202 119.914 0.004 0.000 3.114 117 V HA 0.902 5.021 4.120 -0.001 0.000 0.308 117 V C 0.419 176.510 176.094 -0.005 0.000 1.168 117 V CA -0.442 61.857 62.300 -0.001 0.000 1.015 117 V CB 1.045 32.886 31.823 0.030 0.000 1.050 117 V HN 1.420 nan 8.190 nan 0.000 0.433 118 G N 1.092 109.879 108.800 -0.023 0.000 2.491 118 G HA2 0.302 4.262 3.960 -0.001 0.000 0.238 118 G HA3 0.302 4.262 3.960 -0.001 0.000 0.238 118 G C 0.007 174.917 174.900 0.017 0.000 1.277 118 G CA -0.075 45.020 45.100 -0.008 0.000 0.851 118 G HN 1.014 nan 8.290 nan 0.000 0.573 119 Q N 0.124 119.937 119.800 0.021 0.000 2.308 119 Q HA -0.082 4.257 4.340 -0.001 0.000 0.313 119 Q C 1.669 177.700 176.000 0.050 0.000 1.075 119 Q CA 1.062 56.887 55.803 0.037 0.000 0.995 119 Q CB 0.500 29.253 28.738 0.025 0.000 1.107 119 Q HN 0.727 nan 8.270 nan 0.000 0.380 120 T N 0.560 115.163 114.554 0.080 0.000 3.067 120 T HA 0.083 4.432 4.350 -0.001 0.000 0.261 120 T C 1.530 176.244 174.700 0.024 0.000 1.110 120 T CA 0.646 62.789 62.100 0.072 0.000 1.113 120 T CB 0.123 69.100 68.868 0.180 0.000 0.917 120 T HN 0.519 nan 8.240 nan 0.000 0.499 121 A N 1.152 124.000 122.820 0.046 0.000 1.929 121 A HA 0.221 4.540 4.320 -0.001 0.000 0.216 121 A C 2.435 180.061 177.584 0.071 0.000 1.176 121 A CA 1.400 53.457 52.037 0.033 0.000 0.628 121 A CB -0.343 18.686 19.000 0.049 0.000 0.816 121 A HN 0.510 nan 8.150 nan 0.000 0.444 122 S N -1.962 113.811 115.700 0.121 0.000 2.818 122 S HA 0.196 4.665 4.470 -0.001 0.000 0.251 122 S C 0.279 175.037 174.600 0.264 0.000 1.083 122 S CA -0.154 58.214 58.200 0.280 0.000 0.871 122 S CB 0.395 63.727 63.200 0.222 0.000 0.831 122 S HN 0.126 nan 8.310 nan 0.000 0.470 123 V N 4.771 124.742 119.914 0.095 0.000 2.521 123 V HA 0.132 4.251 4.120 -0.001 0.000 0.286 123 V C -1.627 174.508 176.094 0.068 0.000 1.034 123 V CA -1.171 61.160 62.300 0.051 0.000 1.045 123 V CB 0.828 32.662 31.823 0.018 0.000 0.974 123 V HN 0.180 nan 8.190 nan 0.000 0.480 124 P HA -0.229 nan 4.420 nan 0.000 0.216 124 P C 1.543 178.846 177.300 0.005 0.000 1.157 124 P CA 2.031 65.126 63.100 -0.009 0.000 0.880 124 P CB 0.197 31.973 31.700 0.125 0.000 0.791 125 A N -0.575 122.345 122.820 0.167 0.000 1.972 125 A HA -0.074 4.245 4.320 -0.001 0.000 0.219 125 A C 2.456 180.009 177.584 -0.052 0.000 1.169 125 A CA 2.009 54.036 52.037 -0.015 0.000 0.635 125 A CB -1.782 16.977 19.000 -0.401 0.000 0.810 125 A HN 0.300 nan 8.150 nan 0.000 0.446 126 G N -0.376 108.405 108.800 -0.033 0.000 2.394 126 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.215 126 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.215 126 G C 1.674 176.548 174.900 -0.042 0.000 1.165 126 G CA 1.011 46.101 45.100 -0.017 0.000 0.784 126 G HN 0.565 nan 8.290 nan 0.000 0.535 127 K N -0.594 119.747 120.400 -0.098 0.000 2.057 127 K HA -0.011 4.308 4.320 -0.001 0.000 0.206 127 K C 2.208 178.708 176.600 -0.166 0.000 1.050 127 K CA 0.989 57.173 56.287 -0.172 0.000 0.935 127 K CB -0.281 32.070 32.500 -0.248 0.000 0.715 127 K HN 0.328 nan 8.250 nan 0.000 0.439 128 Y N 0.840 121.086 120.300 -0.089 0.000 2.181 128 Y HA -0.191 4.359 4.550 -0.001 0.000 0.288 128 Y C 2.446 178.206 175.900 -0.235 0.000 1.146 128 Y CA 1.037 59.047 58.100 -0.150 0.000 1.164 128 Y CB -0.829 37.499 38.460 -0.221 0.000 0.982 128 Y HN 0.071 nan 8.280 nan 0.000 0.515 129 A N 0.108 122.878 122.820 -0.083 0.000 1.865 129 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 129 A C 2.503 180.032 177.584 -0.091 0.000 1.191 129 A CA 2.177 54.097 52.037 -0.195 0.000 0.623 129 A CB -1.341 17.588 19.000 -0.119 0.000 0.826 129 A HN 0.398 nan 8.150 nan 0.000 0.444 130 A N -0.275 122.511 122.820 -0.056 0.000 1.902 130 A HA 0.144 4.463 4.320 -0.001 0.000 0.217 130 A C 2.513 179.945 177.584 -0.253 0.000 1.181 130 A CA 2.222 54.139 52.037 -0.201 0.000 0.623 130 A CB -1.039 17.686 19.000 -0.459 0.000 0.818 130 A HN 1.091 nan 8.150 nan 0.000 0.443 131 A N -0.104 122.620 122.820 -0.161 0.000 1.877 131 A HA 0.142 4.461 4.320 -0.001 0.000 0.216 131 A C 2.536 180.112 177.584 -0.014 0.000 1.186 131 A CA 2.230 54.212 52.037 -0.091 0.000 0.620 131 A CB -1.100 17.898 19.000 -0.004 0.000 0.822 131 A HN 1.070 nan 8.150 nan 0.000 0.443 132 A N -0.291 122.530 122.820 0.002 0.000 1.877 132 A HA -0.057 4.262 4.320 -0.001 0.000 0.216 132 A C 2.198 179.834 177.584 0.088 0.000 1.186 132 A CA 1.549 53.604 52.037 0.031 0.000 0.620 132 A CB -0.683 18.174 19.000 -0.238 0.000 0.822 132 A HN 0.470 nan 8.150 nan 0.000 0.443 133 L N -1.141 120.130 121.223 0.080 0.000 2.042 133 L HA -0.218 4.122 4.340 -0.001 0.000 0.210 133 L C 2.929 179.944 176.870 0.241 0.000 1.076 133 L CA 1.634 56.621 54.840 0.246 0.000 0.749 133 L CB -0.462 41.853 42.059 0.427 0.000 0.893 133 L HN 0.362 nan 8.230 nan 0.000 0.432 134 R N -0.096 120.477 120.500 0.122 0.000 2.066 134 R HA -0.187 4.152 4.340 -0.001 0.000 0.232 134 R C 2.350 178.691 176.300 0.070 0.000 1.131 134 R CA 1.325 57.462 56.100 0.061 0.000 0.955 134 R CB -0.239 29.960 30.300 -0.169 0.000 0.851 134 R HN 0.065 nan 8.270 nan 0.000 0.432 135 K N 1.341 121.773 120.400 0.054 0.000 2.057 135 K HA -0.091 4.228 4.320 -0.001 0.000 0.207 135 K C 1.622 178.274 176.600 0.087 0.000 1.049 135 K CA 1.415 57.737 56.287 0.058 0.000 0.931 135 K CB -0.229 32.306 32.500 0.059 0.000 0.714 135 K HN 0.134 nan 8.250 nan 0.000 0.440 136 L N -0.606 120.695 121.223 0.129 0.000 2.599 136 L HA 0.183 4.522 4.340 -0.001 0.000 0.230 136 L C 1.027 177.972 176.870 0.125 0.000 1.141 136 L CA 0.387 55.310 54.840 0.138 0.000 0.877 136 L CB -0.337 41.841 42.059 0.199 0.000 1.009 136 L HN 0.563 nan 8.230 nan 0.000 0.447 137 G N -0.166 108.711 108.800 0.128 0.000 2.153 137 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.252 137 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.252 137 G C 0.824 175.808 174.900 0.140 0.000 0.994 137 G CA 0.243 45.416 45.100 0.122 0.000 0.698 137 G HN 0.358 nan 8.290 nan 0.000 0.521 138 Q N -1.237 118.672 119.800 0.181 0.000 2.352 138 Q HA 0.143 4.482 4.340 -0.001 0.000 0.212 138 Q C 1.924 178.032 176.000 0.180 0.000 0.888 138 Q CA 0.312 56.212 55.803 0.162 0.000 0.934 138 Q CB -0.195 28.647 28.738 0.174 0.000 1.093 138 Q HN 0.831 nan 8.270 nan 0.000 0.523 139 W N 2.305 123.630 121.300 0.042 0.000 2.333 139 W HA -0.217 4.442 4.660 -0.003 0.000 0.316 139 W C 0.347 176.880 176.519 0.023 0.000 1.215 139 W CA 1.669 59.032 57.345 0.029 0.000 1.278 139 W CB 0.134 29.607 29.460 0.021 0.000 1.154 139 W HN 0.120 nan 8.180 nan 0.000 0.486 140 D N 0.174 120.603 120.400 0.049 0.000 2.182 140 D HA -0.185 4.454 4.640 -0.001 0.000 0.201 140 D C 2.384 178.592 176.300 -0.153 0.000 0.986 140 D CA 2.214 56.163 54.000 -0.085 0.000 0.847 140 D CB -0.571 40.260 40.800 0.051 0.000 0.942 140 D HN 0.228 nan 8.370 nan 0.000 0.467 141 S N -0.289 115.358 115.700 -0.088 0.000 2.481 141 S HA -0.067 4.402 4.470 -0.001 0.000 0.231 141 S C 1.776 176.298 174.600 -0.131 0.000 0.996 141 S CA 0.994 59.148 58.200 -0.078 0.000 0.942 141 S CB -0.010 63.176 63.200 -0.023 0.000 0.768 141 S HN 0.216 nan 8.310 nan 0.000 0.520 142 V N -1.243 118.533 119.914 -0.230 0.000 3.451 142 V HA 0.324 4.443 4.120 -0.001 0.000 0.288 142 V C 1.951 177.776 176.094 -0.447 0.000 1.502 142 V CA 0.407 62.553 62.300 -0.257 0.000 1.026 142 V CB -0.364 31.360 31.823 -0.164 0.000 0.840 142 V HN 0.479 nan 8.190 nan 0.000 0.437 143 S N 0.504 115.759 115.700 -0.742 0.000 2.419 143 S HA -0.195 4.274 4.470 -0.001 0.000 0.233 143 S C 1.602 175.920 174.600 -0.470 0.000 1.016 143 S CA 1.953 59.530 58.200 -1.038 0.000 0.974 143 S CB -1.000 61.392 63.200 -1.347 0.000 0.786 143 S HN 0.753 nan 8.310 nan 0.000 0.492 144 N N 0.686 119.205 118.700 -0.302 0.000 2.270 144 N HA 0.112 4.851 4.740 -0.001 0.000 0.198 144 N C 0.245 175.675 175.510 -0.134 0.000 1.117 144 N CA -0.176 52.773 53.050 -0.168 0.000 0.845 144 N CB 0.059 38.475 38.487 -0.119 0.000 0.980 144 N HN 0.269 nan 8.380 nan 0.000 0.486 145 R N 0.722 121.125 120.500 -0.161 0.000 2.659 145 R HA 0.283 4.622 4.340 -0.001 0.000 0.418 145 R C -0.485 175.756 176.300 -0.099 0.000 1.076 145 R CA -0.198 55.837 56.100 -0.109 0.000 1.093 145 R CB 0.485 30.727 30.300 -0.097 0.000 1.400 145 R HN 0.139 nan 8.270 nan 0.000 0.583 146 L N 0.654 121.811 121.223 -0.110 0.000 2.357 146 L HA 0.515 4.854 4.340 -0.001 0.000 0.273 146 L C 0.543 177.391 176.870 -0.037 0.000 1.080 146 L CA -0.773 54.024 54.840 -0.072 0.000 0.803 146 L CB 1.376 43.392 42.059 -0.071 0.000 1.174 146 L HN -0.017 nan 8.230 nan 0.000 0.443 147 A N 2.419 125.227 122.820 -0.020 0.000 2.801 147 A HA 0.336 4.655 4.320 -0.001 0.000 0.344 147 A C -0.081 177.503 177.584 -0.001 0.000 1.322 147 A CA -0.540 51.491 52.037 -0.010 0.000 0.913 147 A CB -0.303 18.692 19.000 -0.008 0.000 1.140 147 A HN 0.756 nan 8.150 nan 0.000 0.487 148 E N 1.069 121.272 120.200 0.005 0.000 2.360 148 E HA 0.369 4.718 4.350 -0.001 0.000 0.269 148 E C -0.224 176.381 176.600 0.009 0.000 1.022 148 E CA 0.214 56.623 56.400 0.016 0.000 0.887 148 E CB 0.783 30.501 29.700 0.030 0.000 0.990 148 E HN 0.550 nan 8.360 nan 0.000 0.426 149 S N 1.408 117.112 115.700 0.007 0.000 2.634 149 S HA 0.062 4.531 4.470 -0.001 0.000 0.296 149 S C 0.827 175.427 174.600 0.000 0.000 1.104 149 S CA -0.917 57.284 58.200 0.002 0.000 0.920 149 S CB 1.473 64.673 63.200 0.000 0.000 1.111 149 S HN 0.701 nan 8.310 nan 0.000 0.493 150 E N 0.456 120.654 120.200 -0.003 0.000 2.274 150 E HA 0.001 4.350 4.350 -0.001 0.000 0.194 150 E C 0.582 177.177 176.600 -0.009 0.000 0.996 150 E CA 0.756 57.150 56.400 -0.011 0.000 0.840 150 E CB 0.034 29.724 29.700 -0.016 0.000 0.772 150 E HN 0.466 nan 8.360 nan 0.000 0.491 151 S N -1.347 114.356 115.700 0.006 0.000 2.643 151 S HA 0.205 4.674 4.470 -0.001 0.000 0.270 151 S C 0.443 175.058 174.600 0.025 0.000 1.166 151 S CA -0.364 57.852 58.200 0.025 0.000 0.815 151 S CB 1.443 64.670 63.200 0.047 0.000 1.139 151 S HN -0.051 nan 8.310 nan 0.000 0.472 152 V N 1.314 121.255 119.914 0.045 0.000 2.490 152 V HA -0.101 4.018 4.120 -0.001 0.000 0.250 152 V C 2.394 178.501 176.094 0.021 0.000 1.061 152 V CA 1.777 64.075 62.300 -0.003 0.000 1.064 152 V CB -0.785 31.013 31.823 -0.043 0.000 0.670 152 V HN 0.802 nan 8.190 nan 0.000 0.461 153 R N 0.040 120.574 120.500 0.057 0.000 2.115 153 R HA 0.121 4.460 4.340 -0.001 0.000 0.226 153 R C 2.284 178.596 176.300 0.021 0.000 1.100 153 R CA 1.309 57.435 56.100 0.044 0.000 0.980 153 R CB -1.187 29.142 30.300 0.048 0.000 0.875 153 R HN 0.585 nan 8.270 nan 0.000 0.445 154 A N 1.092 123.923 122.820 0.017 0.000 1.930 154 A HA -0.040 4.279 4.320 -0.001 0.000 0.217 154 A C 2.345 179.930 177.584 0.003 0.000 1.175 154 A CA 1.694 53.735 52.037 0.008 0.000 0.627 154 A CB -0.496 18.507 19.000 0.005 0.000 0.815 154 A HN 0.302 nan 8.150 nan 0.000 0.443 155 A N -0.383 122.436 122.820 -0.000 0.000 1.877 155 A HA -0.042 4.277 4.320 -0.001 0.000 0.216 155 A C 2.128 179.710 177.584 -0.003 0.000 1.186 155 A CA 1.710 53.743 52.037 -0.006 0.000 0.620 155 A CB -0.692 18.297 19.000 -0.020 0.000 0.822 155 A HN 0.672 nan 8.150 nan 0.000 0.443 156 L N -0.425 120.797 121.223 -0.001 0.000 2.012 156 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 156 L C 2.533 179.406 176.870 0.005 0.000 1.073 156 L CA 2.366 57.209 54.840 0.004 0.000 0.748 156 L CB -0.490 41.577 42.059 0.013 0.000 0.891 156 L HN 0.467 nan 8.230 nan 0.000 0.431 157 M N -1.460 118.143 119.600 0.005 0.000 2.149 157 M HA -0.258 4.221 4.480 -0.001 0.000 0.261 157 M C 2.189 178.490 176.300 0.002 0.000 1.064 157 M CA 1.749 57.051 55.300 0.003 0.000 1.102 157 M CB -0.495 32.107 32.600 0.003 0.000 1.369 157 M HN 0.284 nan 8.290 nan 0.000 0.408 158 L N -0.714 120.510 121.223 0.001 0.000 2.046 158 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 158 L C 2.405 179.276 176.870 0.001 0.000 1.077 158 L CA 0.989 55.829 54.840 0.000 0.000 0.747 158 L CB -0.669 41.389 42.059 -0.001 0.000 0.896 158 L HN 0.160 nan 8.230 nan 0.000 0.432 159 V N -1.366 118.550 119.914 0.003 0.000 2.323 159 V HA -0.257 3.862 4.120 -0.001 0.000 0.244 159 V C 2.645 178.740 176.094 0.003 0.000 1.041 159 V CA 1.856 64.159 62.300 0.004 0.000 1.025 159 V CB -0.300 31.527 31.823 0.007 0.000 0.656 159 V HN 0.434 nan 8.190 nan 0.000 0.451 160 S N -0.021 115.681 115.700 0.003 0.000 2.374 160 S HA -0.241 4.228 4.470 -0.001 0.000 0.227 160 S C 2.047 176.647 174.600 0.001 0.000 1.037 160 S CA 1.709 59.911 58.200 0.002 0.000 1.024 160 S CB -0.290 62.912 63.200 0.003 0.000 0.861 160 S HN 0.581 nan 8.310 nan 0.000 0.456 161 R N -0.118 120.383 120.500 0.001 0.000 2.323 161 R HA 0.155 4.494 4.340 -0.001 0.000 0.198 161 R C 1.587 177.887 176.300 -0.001 0.000 0.988 161 R CA 0.531 56.631 56.100 -0.000 0.000 1.041 161 R CB -0.292 30.008 30.300 -0.001 0.000 0.926 161 R HN 0.550 nan 8.270 nan 0.000 0.476 162 G N 1.236 110.036 108.800 -0.000 0.000 2.155 162 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.257 162 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.257 162 G C 0.484 175.383 174.900 -0.002 0.000 0.983 162 G CA 0.536 45.636 45.100 -0.001 0.000 0.676 162 G HN 0.484 nan 8.290 nan 0.000 0.528 163 E N -0.229 119.970 120.200 -0.002 0.000 2.478 163 E HA 0.438 4.787 4.350 -0.001 0.000 0.194 163 E C 1.104 177.702 176.600 -0.003 0.000 1.045 163 E CA 0.650 57.048 56.400 -0.003 0.000 0.868 163 E CB 0.386 30.084 29.700 -0.003 0.000 0.885 163 E HN 0.837 nan 8.360 nan 0.000 0.505 164 A N 1.528 124.347 122.820 -0.002 0.000 2.398 164 A HA 0.367 4.686 4.320 -0.001 0.000 0.301 164 A C -2.216 175.369 177.584 0.001 0.000 1.041 164 A CA -1.354 50.682 52.037 -0.001 0.000 0.711 164 A CB 1.178 20.178 19.000 0.000 0.000 1.240 164 A HN -0.179 nan 8.150 nan 0.000 0.420 165 P HA 0.084 nan 4.420 nan 0.000 0.225 165 P C -0.006 177.297 177.300 0.005 0.000 1.156 165 P CA 0.831 63.932 63.100 0.001 0.000 0.787 165 P CB 0.281 31.980 31.700 -0.002 0.000 0.802 166 L N -2.053 119.176 121.223 0.010 0.000 2.469 166 L HA 0.760 5.099 4.340 -0.001 0.000 0.256 166 L C -0.048 176.839 176.870 0.028 0.000 1.006 166 L CA -0.864 53.989 54.840 0.022 0.000 0.832 166 L CB 2.409 44.486 42.059 0.029 0.000 1.421 166 L HN -0.117 nan 8.230 nan 0.000 0.410 167 G N 0.937 109.762 108.800 0.042 0.000 2.684 167 G HA2 0.749 4.708 3.960 -0.001 0.000 0.290 167 G HA3 0.749 4.708 3.960 -0.001 0.000 0.290 167 G C -1.849 173.095 174.900 0.074 0.000 1.425 167 G CA -0.467 44.658 45.100 0.042 0.000 0.822 167 G HN 0.374 nan 8.290 nan 0.000 0.482 168 I N 1.159 121.757 120.570 0.046 0.000 2.410 168 I HA 0.527 4.696 4.170 -0.001 0.000 0.286 168 I C 0.164 176.236 176.117 -0.075 0.000 1.009 168 I CA -0.915 60.416 61.300 0.050 0.000 1.111 168 I CB 1.676 39.675 38.000 -0.002 0.000 1.262 168 I HN 0.517 nan 8.210 nan 0.000 0.443 169 V N 2.721 122.585 119.914 -0.084 0.000 3.084 169 V HA 0.576 4.696 4.120 -0.001 0.000 0.311 169 V C -1.136 174.818 176.094 -0.234 0.000 1.311 169 V CA -0.841 61.329 62.300 -0.216 0.000 1.062 169 V CB 1.663 33.436 31.823 -0.083 0.000 1.113 169 V HN 0.420 nan 8.190 nan 0.000 0.468 170 Y N 0.348 120.669 120.300 0.035 0.000 2.316 170 Y HA 0.656 5.205 4.550 -0.003 0.000 0.324 170 Y C 1.734 177.620 175.900 -0.023 0.000 1.267 170 Y CA 0.553 58.656 58.100 0.005 0.000 1.311 170 Y CB 1.109 39.591 38.460 0.036 0.000 1.267 170 Y HN 0.831 nan 8.280 nan 0.000 0.516 171 G N 0.044 108.934 108.800 0.150 0.000 2.469 171 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.219 171 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.219 171 G C 1.654 176.526 174.900 -0.047 0.000 1.150 171 G CA 1.391 46.511 45.100 0.034 0.000 0.763 171 G HN 0.677 nan 8.290 nan 0.000 0.561 172 S N 0.822 116.429 115.700 -0.156 0.000 2.383 172 S HA -0.114 4.355 4.470 -0.001 0.000 0.227 172 S C 1.787 176.323 174.600 -0.107 0.000 1.026 172 S CA 1.611 59.613 58.200 -0.329 0.000 0.981 172 S CB -0.272 62.325 63.200 -1.004 0.000 0.818 172 S HN 0.342 nan 8.310 nan 0.000 0.472 173 D N 2.547 122.967 120.400 0.034 0.000 2.117 173 D HA 0.009 4.648 4.640 -0.001 0.000 0.197 173 D C 2.314 178.631 176.300 0.027 0.000 0.987 173 D CA 1.458 55.499 54.000 0.070 0.000 0.829 173 D CB -0.663 40.201 40.800 0.107 0.000 0.961 173 D HN 0.566 nan 8.370 nan 0.000 0.460 174 A N 1.154 123.985 122.820 0.018 0.000 1.902 174 A HA -0.205 4.114 4.320 -0.001 0.000 0.217 174 A C 2.204 179.785 177.584 -0.005 0.000 1.181 174 A CA 1.683 53.725 52.037 0.008 0.000 0.623 174 A CB -0.580 18.426 19.000 0.011 0.000 0.818 174 A HN 0.139 nan 8.150 nan 0.000 0.443 175 R N -0.340 120.147 120.500 -0.022 0.000 2.120 175 R HA -0.080 4.259 4.340 -0.001 0.000 0.234 175 R C 1.999 178.292 176.300 -0.013 0.000 1.123 175 R CA 1.347 57.432 56.100 -0.026 0.000 0.975 175 R CB -0.343 29.926 30.300 -0.052 0.000 0.866 175 R HN 0.431 nan 8.270 nan 0.000 0.446 176 A N -0.304 122.512 122.820 -0.007 0.000 2.206 176 A HA -0.039 4.280 4.320 -0.001 0.000 0.211 176 A C 0.063 177.651 177.584 0.007 0.000 1.158 176 A CA 0.746 52.787 52.037 0.007 0.000 0.761 176 A CB 0.156 19.171 19.000 0.025 0.000 0.801 176 A HN 0.340 nan 8.150 nan 0.000 0.473 177 D N -1.456 118.947 120.400 0.005 0.000 2.386 177 D HA 0.510 5.149 4.640 -0.001 0.000 0.247 177 D C 0.545 176.846 176.300 0.003 0.000 1.336 177 D CA 0.263 54.266 54.000 0.005 0.000 0.976 177 D CB 1.103 41.907 40.800 0.008 0.000 1.257 177 D HN 0.001 nan 8.370 nan 0.000 0.570 178 A N 3.692 126.513 122.820 0.001 0.000 2.216 178 A HA -0.098 4.221 4.320 -0.001 0.000 0.214 178 A C 1.654 179.238 177.584 0.000 0.000 1.160 178 A CA 0.888 52.925 52.037 0.000 0.000 0.725 178 A CB -0.118 18.881 19.000 -0.000 0.000 0.784 178 A HN 0.495 nan 8.150 nan 0.000 0.472 179 K N -0.261 120.140 120.400 0.001 0.000 2.525 179 K HA 0.097 4.416 4.320 -0.001 0.000 0.192 179 K C 0.436 177.037 176.600 0.002 0.000 1.029 179 K CA 0.608 56.896 56.287 0.001 0.000 1.029 179 K CB -0.090 32.410 32.500 0.001 0.000 0.814 179 K HN 0.531 nan 8.250 nan 0.000 0.503 180 V N -0.913 119.003 119.914 0.003 0.000 3.019 180 V HA 0.558 4.677 4.120 -0.001 0.000 0.317 180 V C -0.755 175.341 176.094 0.002 0.000 1.094 180 V CA -1.302 61.000 62.300 0.003 0.000 1.000 180 V CB 1.788 33.615 31.823 0.007 0.000 1.060 180 V HN 0.185 nan 8.190 nan 0.000 0.443 181 R N 1.025 121.526 120.500 0.001 0.000 2.807 181 R HA 0.839 5.178 4.340 -0.001 0.000 0.276 181 R C -1.661 174.639 176.300 -0.000 0.000 0.979 181 R CA -0.884 55.215 56.100 -0.001 0.000 0.928 181 R CB 1.968 32.266 30.300 -0.004 0.000 1.191 181 R HN 0.504 nan 8.270 nan 0.000 0.471 182 V N 2.952 122.864 119.914 -0.003 0.000 2.408 182 V HA 0.040 4.159 4.120 -0.001 0.000 0.267 182 V C 1.081 177.165 176.094 -0.017 0.000 1.047 182 V CA -0.262 62.036 62.300 -0.004 0.000 0.937 182 V CB 1.348 33.169 31.823 -0.002 0.000 0.999 182 V HN 0.741 nan 8.190 nan 0.000 0.472 183 V N 4.168 124.067 119.914 -0.026 0.000 2.535 183 V HA 0.318 4.437 4.120 -0.001 0.000 0.246 183 V C 0.855 176.905 176.094 -0.073 0.000 1.045 183 V CA 1.542 63.816 62.300 -0.042 0.000 1.058 183 V CB 0.041 31.839 31.823 -0.041 0.000 0.689 183 V HN 0.959 nan 8.190 nan 0.000 0.461 184 A N -1.382 121.377 122.820 -0.102 0.000 2.608 184 A HA 0.638 4.958 4.320 -0.001 0.000 0.292 184 A C -0.608 176.882 177.584 -0.156 0.000 1.066 184 A CA -0.361 51.584 52.037 -0.154 0.000 0.676 184 A CB 1.202 20.049 19.000 -0.256 0.000 1.277 184 A HN 0.019 nan 8.150 nan 0.000 0.413 185 T N 1.605 116.090 114.554 -0.116 0.000 2.794 185 T HA 0.571 4.920 4.350 -0.001 0.000 0.280 185 T C -0.399 174.267 174.700 -0.057 0.000 0.987 185 T CA 0.125 62.211 62.100 -0.023 0.000 0.993 185 T CB 0.042 68.933 68.868 0.038 0.000 0.939 185 T HN 0.324 nan 8.240 nan 0.000 0.449 186 F N 3.996 124.001 119.950 0.092 0.000 2.506 186 F HA 0.265 4.791 4.527 -0.001 0.000 0.351 186 F C -1.572 174.296 175.800 0.113 0.000 1.136 186 F CA -1.790 56.285 58.000 0.125 0.000 1.298 186 F CB 0.017 39.138 39.000 0.201 0.000 1.145 186 F HN 0.338 nan 8.300 nan 0.000 0.593 187 P HA 0.008 nan 4.420 nan 0.000 0.268 187 P C -0.062 177.248 177.300 0.017 0.000 1.205 187 P CA -0.067 63.090 63.100 0.096 0.000 0.771 187 P CB 0.532 32.275 31.700 0.072 0.000 0.858 188 D N 1.184 121.557 120.400 -0.046 0.000 2.263 188 D HA -0.197 4.443 4.640 -0.001 0.000 0.208 188 D C 0.866 176.993 176.300 -0.290 0.000 0.971 188 D CA 1.069 54.949 54.000 -0.199 0.000 0.867 188 D CB -0.793 39.956 40.800 -0.084 0.000 0.929 188 D HN 0.382 nan 8.370 nan 0.000 0.492 189 D N 0.577 120.893 120.400 -0.139 0.000 2.363 189 D HA -0.092 4.547 4.640 -0.001 0.000 0.220 189 D C 1.425 177.676 176.300 -0.081 0.000 0.994 189 D CA 0.799 54.742 54.000 -0.095 0.000 0.890 189 D CB -0.426 40.353 40.800 -0.036 0.000 0.906 189 D HN 0.319 nan 8.370 nan 0.000 0.530 190 S N -1.012 114.633 115.700 -0.093 0.000 2.501 190 S HA 0.049 4.518 4.470 -0.001 0.000 0.220 190 S C 0.380 175.016 174.600 0.059 0.000 0.997 190 S CA 0.004 58.225 58.200 0.035 0.000 0.919 190 S CB -0.651 62.665 63.200 0.193 0.000 0.778 190 S HN 0.636 nan 8.310 nan 0.000 0.523 191 H N -1.534 117.573 119.070 0.062 0.000 2.985 191 H HA 0.730 5.285 4.556 -0.001 0.000 0.360 191 H C -1.755 173.631 175.328 0.096 0.000 1.221 191 H CA -1.181 54.914 56.048 0.080 0.000 1.121 191 H CB -0.212 29.610 29.762 0.100 0.000 1.854 191 H HN -0.167 nan 8.280 nan 0.000 0.551 192 D N 0.513 121.099 120.400 0.309 0.000 2.423 192 D HA 0.322 4.961 4.640 -0.001 0.000 0.238 192 D C 0.377 176.872 176.300 0.324 0.000 1.142 192 D CA 0.485 54.633 54.000 0.248 0.000 0.884 192 D CB 0.511 41.467 40.800 0.260 0.000 1.199 192 D HN 0.842 nan 8.370 nan 0.000 0.438 193 A N 2.411 125.323 122.820 0.154 0.000 2.587 193 A HA 0.028 4.347 4.320 -0.001 0.000 0.235 193 A C 0.491 178.139 177.584 0.107 0.000 1.044 193 A CA 0.074 52.178 52.037 0.111 0.000 0.754 193 A CB -0.313 18.727 19.000 0.066 0.000 0.968 193 A HN 0.552 nan 8.150 nan 0.000 0.509 194 I N 3.134 123.666 120.570 -0.065 0.000 2.363 194 I HA 0.220 4.389 4.170 -0.001 0.000 0.292 194 I C -0.427 175.668 176.117 -0.035 0.000 1.075 194 I CA 0.165 61.278 61.300 -0.312 0.000 1.333 194 I CB 0.483 38.156 38.000 -0.545 0.000 1.415 194 I HN 0.273 nan 8.210 nan 0.000 0.502 195 V N 7.290 127.223 119.914 0.032 0.000 2.638 195 V HA 0.322 4.441 4.120 -0.001 0.000 0.306 195 V C -0.957 175.148 176.094 0.018 0.000 1.052 195 V CA -0.741 61.609 62.300 0.083 0.000 0.885 195 V CB 1.801 33.671 31.823 0.079 0.000 0.999 195 V HN 0.333 nan 8.190 nan 0.000 0.424 196 Y N 6.209 126.475 120.300 -0.057 0.000 2.417 196 Y HA 0.471 5.020 4.550 -0.002 0.000 0.336 196 Y C -2.171 173.635 175.900 -0.156 0.000 0.961 196 Y CA -2.921 55.108 58.100 -0.118 0.000 1.215 196 Y CB 1.414 39.756 38.460 -0.197 0.000 1.120 196 Y HN 0.416 nan 8.280 nan 0.000 0.499 197 P HA 0.224 nan 4.420 nan 0.000 0.282 197 P C -0.769 176.418 177.300 -0.188 0.000 1.249 197 P CA -0.308 62.736 63.100 -0.094 0.000 0.806 197 P CB 2.627 34.293 31.700 -0.056 0.000 0.984 198 V N 1.519 121.271 119.914 -0.270 0.000 2.715 198 V HA 0.835 4.954 4.120 -0.001 0.000 0.310 198 V C -1.016 174.918 176.094 -0.267 0.000 1.054 198 V CA -0.810 61.327 62.300 -0.272 0.000 0.928 198 V CB 1.402 33.051 31.823 -0.290 0.000 1.007 198 V HN 0.849 nan 8.190 nan 0.000 0.437 199 A N 4.772 127.537 122.820 -0.092 0.000 2.486 199 A HA 0.931 5.250 4.320 -0.001 0.000 0.300 199 A C -0.304 177.310 177.584 0.050 0.000 1.048 199 A CA -0.220 51.804 52.037 -0.022 0.000 0.696 199 A CB 1.663 20.700 19.000 0.062 0.000 1.278 199 A HN 2.002 nan 8.150 nan 0.000 0.405 200 A N 2.042 124.893 122.820 0.053 0.000 2.440 200 A HA 0.542 4.861 4.320 -0.001 0.000 0.251 200 A C 0.086 177.700 177.584 0.050 0.000 1.089 200 A CA -0.220 51.854 52.037 0.062 0.000 0.779 200 A CB -0.098 18.942 19.000 0.067 0.000 1.022 200 A HN 0.798 nan 8.150 nan 0.000 0.492 201 L N 2.646 123.884 121.223 0.025 0.000 2.416 201 L HA 0.105 4.444 4.340 -0.001 0.000 0.272 201 L C 1.725 178.595 176.870 -0.001 0.000 1.161 201 L CA 0.513 55.354 54.840 0.002 0.000 0.845 201 L CB 0.532 42.555 42.059 -0.059 0.000 1.119 201 L HN 1.054 nan 8.230 nan 0.000 0.464 202 K N 3.165 123.568 120.400 0.004 0.000 2.063 202 K HA -0.181 4.138 4.320 -0.001 0.000 0.208 202 K C 1.054 177.650 176.600 -0.007 0.000 1.048 202 K CA 2.008 58.297 56.287 0.005 0.000 0.928 202 K CB 0.205 32.709 32.500 0.006 0.000 0.713 202 K HN 0.628 nan 8.250 nan 0.000 0.442 203 N N 0.294 118.980 118.700 -0.022 0.000 2.398 203 N HA -0.041 4.698 4.740 -0.001 0.000 0.188 203 N C -0.323 175.165 175.510 -0.037 0.000 1.122 203 N CA -0.317 52.715 53.050 -0.029 0.000 0.866 203 N CB 0.491 38.954 38.487 -0.039 0.000 0.970 203 N HN 0.026 nan 8.380 nan 0.000 0.462 204 S N 0.772 116.449 115.700 -0.037 0.000 2.546 204 S HA 0.040 4.509 4.470 -0.001 0.000 0.290 204 S C 0.759 175.344 174.600 -0.025 0.000 1.290 204 S CA -0.145 58.030 58.200 -0.042 0.000 1.069 204 S CB 0.251 63.430 63.200 -0.035 0.000 0.846 204 S HN 0.253 nan 8.310 nan 0.000 0.495 205 N N 3.857 122.540 118.700 -0.028 0.000 2.214 205 N HA 0.050 4.789 4.740 -0.001 0.000 0.214 205 N C -0.469 175.034 175.510 -0.011 0.000 1.132 205 N CA -0.057 52.983 53.050 -0.016 0.000 0.856 205 N CB -0.104 38.372 38.487 -0.017 0.000 1.020 205 N HN 0.635 nan 8.380 nan 0.000 0.509 206 N N 2.585 121.276 118.700 -0.016 0.000 2.442 206 N HA 0.076 4.815 4.740 -0.001 0.000 0.265 206 N C -1.370 174.147 175.510 0.013 0.000 1.138 206 N CA -1.352 51.693 53.050 -0.008 0.000 0.956 206 N CB 1.540 40.012 38.487 -0.025 0.000 1.067 206 N HN -0.005 nan 8.380 nan 0.000 0.474 207 P HA -0.076 nan 4.420 nan 0.000 0.226 207 P C 0.141 177.477 177.300 0.060 0.000 1.153 207 P CA 0.725 63.846 63.100 0.036 0.000 0.777 207 P CB 0.247 31.966 31.700 0.031 0.000 0.794 208 A N -0.919 121.943 122.820 0.069 0.000 2.308 208 A HA 0.116 4.436 4.320 -0.001 0.000 0.217 208 A C 2.007 179.664 177.584 0.122 0.000 1.216 208 A CA 0.593 52.704 52.037 0.124 0.000 0.864 208 A CB -1.117 17.980 19.000 0.162 0.000 0.902 208 A HN 0.080 nan 8.150 nan 0.000 0.499 209 T N 0.583 115.182 114.554 0.075 0.000 2.652 209 T HA -0.136 4.213 4.350 -0.001 0.000 0.267 209 T C 2.275 177.056 174.700 0.135 0.000 1.039 209 T CA 1.856 64.003 62.100 0.078 0.000 1.153 209 T CB -0.325 68.567 68.868 0.040 0.000 0.863 209 T HN 0.584 nan 8.240 nan 0.000 0.428 210 A N 1.277 124.166 122.820 0.115 0.000 1.930 210 A HA 0.205 4.524 4.320 -0.001 0.000 0.217 210 A C 2.638 180.311 177.584 0.149 0.000 1.175 210 A CA 1.781 53.891 52.037 0.121 0.000 0.627 210 A CB -1.072 17.985 19.000 0.095 0.000 0.815 210 A HN 0.506 nan 8.150 nan 0.000 0.443 211 A N -0.958 121.968 122.820 0.176 0.000 1.908 211 A HA -0.090 4.230 4.320 -0.001 0.000 0.218 211 A C 2.053 179.797 177.584 0.266 0.000 1.181 211 A CA 1.714 53.897 52.037 0.244 0.000 0.627 211 A CB -0.740 18.437 19.000 0.295 0.000 0.818 211 A HN 0.712 nan 8.150 nan 0.000 0.445 212 F N 0.697 120.621 119.950 -0.042 0.000 2.102 212 F HA -0.136 4.392 4.527 0.001 0.000 0.298 212 F C 2.245 178.048 175.800 0.005 0.000 1.105 212 F CA 1.956 59.716 58.000 -0.399 0.000 1.239 212 F CB -0.406 38.249 39.000 -0.576 0.000 0.991 212 F HN 0.021 nan 8.300 nan 0.000 0.474 213 V N -0.619 119.327 119.914 0.053 0.000 2.343 213 V HA -0.294 3.825 4.120 -0.001 0.000 0.247 213 V C 2.667 178.785 176.094 0.040 0.000 1.051 213 V CA 2.028 64.340 62.300 0.021 0.000 1.036 213 V CB -1.105 30.800 31.823 0.137 0.000 0.654 213 V HN 0.505 nan 8.190 nan 0.000 0.451 214 S N -1.351 114.409 115.700 0.099 0.000 2.370 214 S HA -0.286 4.184 4.470 -0.001 0.000 0.226 214 S C 1.644 176.298 174.600 0.090 0.000 1.033 214 S CA 1.992 60.248 58.200 0.093 0.000 1.011 214 S CB -0.502 62.768 63.200 0.118 0.000 0.852 214 S HN 0.763 nan 8.310 nan 0.000 0.457 215 W N 1.876 123.136 121.300 -0.067 0.000 2.392 215 W HA 0.018 4.677 4.660 -0.002 0.000 0.279 215 W C 1.485 177.944 176.519 -0.100 0.000 1.225 215 W CA 0.923 58.252 57.345 -0.027 0.000 1.233 215 W CB -0.320 29.213 29.460 0.123 0.000 1.122 215 W HN 0.282 nan 8.180 nan 0.000 0.561 216 L N 0.568 121.664 121.223 -0.212 0.000 2.353 216 L HA -0.056 4.283 4.340 -0.001 0.000 0.220 216 L C 2.486 179.172 176.870 -0.307 0.000 1.133 216 L CA 1.145 55.774 54.840 -0.352 0.000 0.798 216 L CB -1.186 40.731 42.059 -0.237 0.000 0.922 216 L HN 0.229 nan 8.230 nan 0.000 0.445 217 G N -1.372 107.293 108.800 -0.225 0.000 2.712 217 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.212 217 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.212 217 G C 0.777 175.546 174.900 -0.217 0.000 1.142 217 G CA 0.119 45.110 45.100 -0.183 0.000 0.789 217 G HN 0.264 nan 8.290 nan 0.000 0.535 218 S N -0.360 115.134 115.700 -0.343 0.000 2.586 218 S HA 0.246 4.715 4.470 -0.001 0.000 0.274 218 S C 1.568 175.986 174.600 -0.303 0.000 1.281 218 S CA -0.374 57.641 58.200 -0.308 0.000 1.035 218 S CB 1.515 64.500 63.200 -0.358 0.000 0.962 218 S HN 0.313 nan 8.310 nan 0.000 0.512 219 K N 3.653 123.947 120.400 -0.176 0.000 2.034 219 K HA -0.100 4.219 4.320 -0.001 0.000 0.214 219 K C -0.905 175.611 176.600 -0.141 0.000 1.051 219 K CA 2.093 58.305 56.287 -0.125 0.000 0.931 219 K CB -1.064 31.395 32.500 -0.070 0.000 0.715 219 K HN 0.559 nan 8.250 nan 0.000 0.446 220 P HA -0.110 nan 4.420 nan 0.000 0.220 220 P C 0.908 178.094 177.300 -0.190 0.000 1.148 220 P CA 1.664 64.706 63.100 -0.096 0.000 0.803 220 P CB 0.006 31.714 31.700 0.013 0.000 0.782 221 A N 1.046 123.563 122.820 -0.506 0.000 1.872 221 A HA -0.128 4.191 4.320 -0.001 0.000 0.214 221 A C 2.283 179.751 177.584 -0.192 0.000 1.187 221 A CA 1.416 53.039 52.037 -0.689 0.000 0.614 221 A CB -0.991 17.112 19.000 -1.495 0.000 0.826 221 A HN 0.081 nan 8.150 nan 0.000 0.442 222 K N -0.111 120.203 120.400 -0.145 0.000 2.103 222 K HA -0.117 4.202 4.320 -0.001 0.000 0.207 222 K C 2.208 178.847 176.600 0.065 0.000 1.048 222 K CA 1.167 57.478 56.287 0.039 0.000 0.930 222 K CB -0.350 32.123 32.500 -0.046 0.000 0.716 222 K HN 0.440 nan 8.250 nan 0.000 0.444 223 A N 1.403 124.208 122.820 -0.024 0.000 2.019 223 A HA -0.142 4.178 4.320 -0.001 0.000 0.219 223 A C 2.067 179.632 177.584 -0.031 0.000 1.164 223 A CA 1.178 53.207 52.037 -0.013 0.000 0.644 223 A CB -0.547 18.438 19.000 -0.025 0.000 0.805 223 A HN 0.182 nan 8.150 nan 0.000 0.449 224 I N -1.687 118.811 120.570 -0.120 0.000 2.179 224 I HA -0.265 3.904 4.170 -0.001 0.000 0.242 224 I C 2.216 178.172 176.117 -0.269 0.000 1.088 224 I CA 1.532 62.679 61.300 -0.254 0.000 1.357 224 I CB -0.391 37.332 38.000 -0.462 0.000 1.051 224 I HN 0.361 nan 8.210 nan 0.000 0.409 225 F N 0.617 120.561 119.950 -0.009 0.000 2.146 225 F HA -0.128 4.398 4.527 -0.003 0.000 0.298 225 F C 2.607 178.517 175.800 0.185 0.000 1.096 225 F CA 1.072 59.101 58.000 0.048 0.000 1.275 225 F CB -0.794 38.099 39.000 -0.179 0.000 1.008 225 F HN -0.020 nan 8.300 nan 0.000 0.480 226 A N 0.487 123.450 122.820 0.239 0.000 1.902 226 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 226 A C 2.261 179.908 177.584 0.106 0.000 1.181 226 A CA 1.477 53.607 52.037 0.154 0.000 0.623 226 A CB -0.689 18.363 19.000 0.087 0.000 0.818 226 A HN 0.290 nan 8.150 nan 0.000 0.443 227 R N -0.827 119.716 120.500 0.071 0.000 2.152 227 R HA -0.045 4.294 4.340 -0.001 0.000 0.232 227 R C 1.638 177.967 176.300 0.050 0.000 1.117 227 R CA 1.294 57.419 56.100 0.041 0.000 0.981 227 R CB -0.171 30.138 30.300 0.015 0.000 0.870 227 R HN 0.446 nan 8.270 nan 0.000 0.451 228 R N -0.610 119.953 120.500 0.105 0.000 2.359 228 R HA 0.106 4.446 4.340 -0.001 0.000 0.231 228 R C 0.600 176.891 176.300 -0.015 0.000 0.913 228 R CA 0.479 56.639 56.100 0.101 0.000 1.075 228 R CB 0.940 31.374 30.300 0.224 0.000 1.087 228 R HN 0.340 nan 8.270 nan 0.000 0.515 229 G N 0.787 109.587 108.800 0.001 0.000 2.132 229 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.234 229 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.234 229 G C -0.126 174.634 174.900 -0.233 0.000 0.989 229 G CA -0.439 44.590 45.100 -0.117 0.000 0.676 229 G HN 0.191 nan 8.290 nan 0.000 0.522 230 F N 2.089 122.051 119.950 0.021 0.000 2.385 230 F HA 0.590 5.116 4.527 -0.001 0.000 0.336 230 F C 1.303 177.097 175.800 -0.010 0.000 1.100 230 F CA -0.045 57.943 58.000 -0.020 0.000 1.116 230 F CB 1.503 40.470 39.000 -0.055 0.000 1.166 230 F HN 0.234 nan 8.300 nan 0.000 0.511 231 S N 2.996 118.791 115.700 0.158 0.000 2.601 231 S HA 0.662 5.131 4.470 -0.001 0.000 0.271 231 S C -0.694 173.951 174.600 0.076 0.000 1.305 231 S CA -0.933 57.323 58.200 0.093 0.000 1.022 231 S CB 0.859 64.097 63.200 0.063 0.000 0.940 231 S HN 0.527 nan 8.310 nan 0.000 0.525 232 L N 2.076 123.323 121.223 0.039 0.000 2.296 232 L HA 0.511 4.850 4.340 -0.001 0.000 0.286 232 L C 0.467 177.332 176.870 -0.009 0.000 1.023 232 L CA -0.954 53.883 54.840 -0.004 0.000 0.812 232 L CB 1.146 43.204 42.059 -0.003 0.000 1.223 232 L HN 0.586 nan 8.230 nan 0.000 0.421 233 K N 0.000 120.385 120.400 -0.024 0.000 2.780 233 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 233 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 233 K CB 0.000 32.504 32.500 0.006 0.000 1.064 233 K HN 0.000 nan 8.250 nan 0.000 0.543