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 1got_1_B DATA FIRST_RESID 2 DATA SEQUENCE SELDQLRQEA EQLKNQIRDA RKACADATLS QITNNIDPVG RIQMRTRRTL DATA SEQUENCE RGHLAKIYAM HWGTDSRLLL SASQDGKLII WDSYTTNKVH AIPLRSSWVM DATA SEQUENCE TCAYAPSGNY VACGGLDNIC SIYNLKTREG NVRVSRELAG HTGYLSCCRF DATA SEQUENCE LDDNQIVTSS GDTTCALWDI ETGQQTTTFT GHTGDVMSLS LAPDTRLFVS DATA SEQUENCE GACDASAKLW DVREGMCRQT FTGHESDINA ICFFPNGNAF ATGSDDATCR DATA SEQUENCE LFDLRADQEL MTYSHDNIIC GITSVSFSKS GRLLLAGYDD FNCNVWDALK DATA SEQUENCE ADRAGVLAGH DNRVSCLGVT DDGMAVATGS WDSFLKIWN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.599 174.600 -0.001 0.000 1.055 2 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 3 E N 1.410 121.609 120.200 -0.001 0.000 2.095 3 E HA -0.279 4.069 4.350 -0.003 0.000 0.212 3 E C 1.969 178.569 176.600 -0.001 0.000 1.044 3 E CA 2.004 58.403 56.400 -0.002 0.000 0.857 3 E CB -0.247 29.452 29.700 -0.001 0.000 0.764 3 E HN 0.301 nan 8.360 nan 0.000 0.462 4 L N 1.730 122.953 121.223 -0.000 0.000 1.989 4 L HA -0.209 4.129 4.340 -0.003 0.000 0.211 4 L C 1.931 178.801 176.870 0.000 0.000 1.071 4 L CA 2.283 57.124 54.840 0.000 0.000 0.749 4 L CB -0.686 41.374 42.059 0.001 0.000 0.890 4 L HN 0.127 nan 8.230 nan 0.000 0.431 5 D N -0.594 119.806 120.400 0.000 0.000 2.104 5 D HA -0.265 4.373 4.640 -0.003 0.000 0.194 5 D C 2.143 178.442 176.300 -0.001 0.000 0.994 5 D CA 1.772 55.772 54.000 -0.000 0.000 0.830 5 D CB -0.318 40.482 40.800 0.000 0.000 0.959 5 D HN 0.710 nan 8.370 nan 0.000 0.452 6 Q N 0.206 120.005 119.800 -0.002 0.000 2.291 6 Q HA -0.095 4.243 4.340 -0.003 0.000 0.206 6 Q C 2.194 178.192 176.000 -0.004 0.000 0.976 6 Q CA 0.910 56.712 55.803 -0.003 0.000 0.875 6 Q CB -0.349 28.387 28.738 -0.003 0.000 0.927 6 Q HN 0.301 nan 8.270 nan 0.000 0.450 7 L N -0.048 121.173 121.223 -0.003 0.000 2.127 7 L HA -0.013 4.325 4.340 -0.003 0.000 0.203 7 L C 2.665 179.532 176.870 -0.004 0.000 1.080 7 L CA 0.452 55.289 54.840 -0.004 0.000 0.768 7 L CB -0.230 41.827 42.059 -0.003 0.000 0.924 7 L HN 0.164 nan 8.230 nan 0.000 0.444 8 R N -0.014 120.485 120.500 -0.002 0.000 2.105 8 R HA -0.205 4.133 4.340 -0.003 0.000 0.239 8 R C 2.013 178.312 176.300 -0.003 0.000 1.135 8 R CA 1.280 57.379 56.100 -0.001 0.000 0.967 8 R CB -0.612 29.689 30.300 0.001 0.000 0.861 8 R HN 0.522 nan 8.270 nan 0.000 0.442 9 Q N 0.906 120.704 119.800 -0.003 0.000 1.965 9 Q HA -0.166 4.172 4.340 -0.003 0.000 0.200 9 Q C 2.003 177.999 176.000 -0.006 0.000 0.981 9 Q CA 1.516 57.316 55.803 -0.004 0.000 0.834 9 Q CB -0.051 28.685 28.738 -0.004 0.000 0.900 9 Q HN 0.358 nan 8.270 nan 0.000 0.426 10 E N -0.445 119.750 120.200 -0.007 0.000 2.171 10 E HA -0.247 4.101 4.350 -0.003 0.000 0.197 10 E C 1.693 178.286 176.600 -0.012 0.000 0.997 10 E CA 1.015 57.409 56.400 -0.010 0.000 0.810 10 E CB -0.090 29.604 29.700 -0.010 0.000 0.738 10 E HN 0.460 nan 8.360 nan 0.000 0.467 11 A N 0.840 123.654 122.820 -0.011 0.000 1.855 11 A HA -0.207 4.111 4.320 -0.003 0.000 0.215 11 A C 2.050 179.625 177.584 -0.014 0.000 1.191 11 A CA 1.662 53.691 52.037 -0.014 0.000 0.613 11 A CB -0.583 18.411 19.000 -0.011 0.000 0.829 11 A HN 0.249 nan 8.150 nan 0.000 0.442 12 E N -0.035 120.159 120.200 -0.010 0.000 2.085 12 E HA -0.214 4.134 4.350 -0.003 0.000 0.194 12 E C 2.183 178.777 176.600 -0.011 0.000 0.994 12 E CA 1.804 58.199 56.400 -0.009 0.000 0.801 12 E CB -0.283 29.414 29.700 -0.005 0.000 0.743 12 E HN 0.721 nan 8.360 nan 0.000 0.453 13 Q N -0.769 119.024 119.800 -0.011 0.000 2.084 13 Q HA -0.138 4.200 4.340 -0.003 0.000 0.202 13 Q C 1.920 177.911 176.000 -0.016 0.000 0.978 13 Q CA 1.117 56.913 55.803 -0.012 0.000 0.844 13 Q CB -0.088 28.644 28.738 -0.011 0.000 0.898 13 Q HN 0.223 nan 8.270 nan 0.000 0.426 14 L N 0.774 121.986 121.223 -0.019 0.000 2.201 14 L HA -0.144 4.193 4.340 -0.003 0.000 0.212 14 L C 1.787 178.639 176.870 -0.029 0.000 1.105 14 L CA 1.680 56.505 54.840 -0.025 0.000 0.775 14 L CB -0.264 41.778 42.059 -0.028 0.000 0.913 14 L HN 0.082 nan 8.230 nan 0.000 0.440 15 K N -0.684 119.701 120.400 -0.025 0.000 2.007 15 K HA -0.056 4.262 4.320 -0.003 0.000 0.206 15 K C 1.710 178.298 176.600 -0.021 0.000 1.047 15 K CA 1.431 57.703 56.287 -0.026 0.000 0.937 15 K CB -0.246 32.242 32.500 -0.019 0.000 0.718 15 K HN 0.402 nan 8.250 nan 0.000 0.438 16 N N 1.012 119.703 118.700 -0.015 0.000 2.519 16 N HA -0.186 4.552 4.740 -0.003 0.000 0.186 16 N C 1.804 177.305 175.510 -0.015 0.000 1.062 16 N CA 0.407 53.450 53.050 -0.013 0.000 0.910 16 N CB 0.095 38.577 38.487 -0.010 0.000 0.958 16 N HN 0.280 nan 8.380 nan 0.000 0.445 17 Q N 0.454 120.243 119.800 -0.019 0.000 2.302 17 Q HA 0.024 4.362 4.340 -0.003 0.000 0.202 17 Q C 1.824 177.809 176.000 -0.024 0.000 0.936 17 Q CA 0.441 56.232 55.803 -0.020 0.000 0.886 17 Q CB 0.391 29.116 28.738 -0.021 0.000 0.986 17 Q HN 0.277 nan 8.270 nan 0.000 0.487 18 I N 1.703 122.255 120.570 -0.030 0.000 2.233 18 I HA -0.248 3.920 4.170 -0.003 0.000 0.243 18 I C 2.494 178.595 176.117 -0.028 0.000 1.093 18 I CA 1.418 62.695 61.300 -0.038 0.000 1.380 18 I CB -1.150 36.818 38.000 -0.052 0.000 1.067 18 I HN 0.358 nan 8.210 nan 0.000 0.413 19 R N 1.285 121.773 120.500 -0.020 0.000 2.083 19 R HA -0.186 4.152 4.340 -0.003 0.000 0.237 19 R C 1.648 177.941 176.300 -0.011 0.000 1.137 19 R CA 1.883 57.977 56.100 -0.011 0.000 0.951 19 R CB -0.949 29.346 30.300 -0.007 0.000 0.851 19 R HN 0.203 nan 8.270 nan 0.000 0.434 20 D N 1.653 122.046 120.400 -0.012 0.000 2.133 20 D HA -0.158 4.480 4.640 -0.003 0.000 0.195 20 D C 2.057 178.350 176.300 -0.012 0.000 0.997 20 D CA 2.028 56.021 54.000 -0.012 0.000 0.840 20 D CB -0.372 40.421 40.800 -0.012 0.000 0.947 20 D HN 0.466 nan 8.370 nan 0.000 0.452 21 A N 0.325 123.136 122.820 -0.015 0.000 1.933 21 A HA -0.179 4.139 4.320 -0.003 0.000 0.218 21 A C 2.201 179.779 177.584 -0.010 0.000 1.175 21 A CA 1.603 53.631 52.037 -0.014 0.000 0.628 21 A CB -0.409 18.578 19.000 -0.020 0.000 0.814 21 A HN 0.045 nan 8.150 nan 0.000 0.444 22 R N -0.374 120.120 120.500 -0.009 0.000 2.073 22 R HA -0.077 4.261 4.340 -0.003 0.000 0.234 22 R C 2.080 178.379 176.300 -0.003 0.000 1.134 22 R CA 1.846 57.946 56.100 -0.001 0.000 0.952 22 R CB -0.243 30.060 30.300 0.005 0.000 0.850 22 R HN 0.394 nan 8.270 nan 0.000 0.433 23 K N -0.099 120.297 120.400 -0.007 0.000 2.032 23 K HA -0.059 4.259 4.320 -0.003 0.000 0.209 23 K C 1.856 178.450 176.600 -0.010 0.000 1.048 23 K CA 1.611 57.892 56.287 -0.010 0.000 0.927 23 K CB -0.482 32.012 32.500 -0.011 0.000 0.712 23 K HN 0.245 nan 8.250 nan 0.000 0.441 24 A N -0.102 122.713 122.820 -0.009 0.000 2.042 24 A HA -0.238 4.080 4.320 -0.003 0.000 0.222 24 A C 1.982 179.562 177.584 -0.007 0.000 1.167 24 A CA 1.958 53.991 52.037 -0.008 0.000 0.649 24 A CB -0.874 18.122 19.000 -0.008 0.000 0.809 24 A HN 0.474 nan 8.150 nan 0.000 0.457 25 C N -1.428 117.869 119.300 -0.006 0.000 2.906 25 C HA 0.546 5.004 4.460 -0.003 0.000 0.274 25 C C 1.753 176.738 174.990 -0.008 0.000 1.257 25 C CA -0.366 58.650 59.018 -0.004 0.000 1.695 25 C CB -0.994 26.747 27.740 0.002 0.000 1.958 25 C HN 0.655 nan 8.230 nan 0.000 0.619 26 A N 1.859 124.672 122.820 -0.012 0.000 3.118 26 A HA 0.221 4.538 4.320 -0.003 0.000 0.256 26 A C 1.159 178.731 177.584 -0.021 0.000 1.667 26 A CA 0.217 52.243 52.037 -0.019 0.000 1.338 26 A CB -0.534 18.453 19.000 -0.021 0.000 1.127 26 A HN 0.653 nan 8.150 nan 0.000 0.634 27 D N 0.302 120.690 120.400 -0.019 0.000 2.269 27 D HA 0.277 4.915 4.640 -0.003 0.000 0.208 27 D C 0.671 176.958 176.300 -0.023 0.000 0.963 27 D CA 1.232 55.221 54.000 -0.018 0.000 0.864 27 D CB 0.036 40.827 40.800 -0.015 0.000 0.936 27 D HN 0.513 nan 8.370 nan 0.000 0.505 28 A N -0.866 121.937 122.820 -0.028 0.000 2.524 28 A HA 0.725 5.043 4.320 -0.003 0.000 0.303 28 A C -0.837 176.720 177.584 -0.045 0.000 1.195 28 A CA -0.284 51.733 52.037 -0.033 0.000 0.651 28 A CB 0.950 19.933 19.000 -0.029 0.000 1.323 28 A HN 0.256 nan 8.150 nan 0.000 0.479 29 T N -2.051 112.473 114.554 -0.050 0.000 2.906 29 T HA 0.502 4.850 4.350 -0.003 0.000 0.295 29 T C 0.672 175.333 174.700 -0.066 0.000 1.061 29 T CA -0.112 61.947 62.100 -0.067 0.000 1.000 29 T CB 1.223 70.046 68.868 -0.074 0.000 1.103 29 T HN 1.363 nan 8.240 nan 0.000 0.486 30 L N 2.303 123.476 121.223 -0.083 0.000 2.042 30 L HA -0.054 4.284 4.340 -0.003 0.000 0.210 30 L C 2.689 179.527 176.870 -0.053 0.000 1.076 30 L CA 2.819 57.615 54.840 -0.073 0.000 0.749 30 L CB -1.068 40.936 42.059 -0.092 0.000 0.893 30 L HN 0.950 nan 8.230 nan 0.000 0.432 31 S N -1.554 114.110 115.700 -0.060 0.000 2.419 31 S HA -0.263 4.205 4.470 -0.003 0.000 0.235 31 S C 1.836 176.419 174.600 -0.028 0.000 1.019 31 S CA 1.346 59.522 58.200 -0.039 0.000 0.982 31 S CB -0.653 62.517 63.200 -0.050 0.000 0.789 31 S HN 0.688 nan 8.310 nan 0.000 0.490 32 Q N 0.673 120.453 119.800 -0.033 0.000 2.020 32 Q HA 0.127 4.465 4.340 -0.003 0.000 0.198 32 Q C 2.253 178.241 176.000 -0.020 0.000 0.974 32 Q CA 1.331 57.119 55.803 -0.025 0.000 0.829 32 Q CB -0.305 28.416 28.738 -0.028 0.000 0.894 32 Q HN 0.541 nan 8.270 nan 0.000 0.433 33 I N 0.966 121.522 120.570 -0.024 0.000 2.567 33 I HA -0.166 4.002 4.170 -0.003 0.000 0.257 33 I C 1.904 178.013 176.117 -0.013 0.000 1.184 33 I CA 1.504 62.792 61.300 -0.020 0.000 1.451 33 I CB -0.711 37.273 38.000 -0.027 0.000 1.089 33 I HN 0.339 nan 8.210 nan 0.000 0.441 34 T N -4.044 110.504 114.554 -0.010 0.000 3.085 34 T HA 0.092 4.440 4.350 -0.003 0.000 0.264 34 T C 1.357 176.061 174.700 0.006 0.000 1.019 34 T CA -0.234 61.867 62.100 0.002 0.000 0.910 34 T CB -0.362 68.512 68.868 0.010 0.000 1.059 34 T HN 0.227 nan 8.240 nan 0.000 0.542 35 N N 2.854 121.555 118.700 0.001 0.000 2.272 35 N HA -0.134 4.604 4.740 -0.003 0.000 0.185 35 N C 1.224 176.737 175.510 0.005 0.000 1.014 35 N CA 1.420 54.471 53.050 0.003 0.000 0.870 35 N CB -0.094 38.392 38.487 -0.002 0.000 0.975 35 N HN 0.645 nan 8.380 nan 0.000 0.433 36 N N 0.528 119.231 118.700 0.004 0.000 2.383 36 N HA -0.027 4.711 4.740 -0.003 0.000 0.192 36 N C 0.013 175.528 175.510 0.009 0.000 1.141 36 N CA 0.106 53.159 53.050 0.005 0.000 0.851 36 N CB 0.152 38.641 38.487 0.003 0.000 0.976 36 N HN 0.117 nan 8.380 nan 0.000 0.465 37 I N 1.427 122.004 120.570 0.013 0.000 2.428 37 I HA 0.194 4.362 4.170 -0.003 0.000 0.296 37 I C 0.073 176.201 176.117 0.019 0.000 0.985 37 I CA -0.717 60.593 61.300 0.018 0.000 1.260 37 I CB 1.132 39.146 38.000 0.024 0.000 1.389 37 I HN -0.111 nan 8.210 nan 0.000 0.484 38 D N 7.116 127.527 120.400 0.018 0.000 2.350 38 D HA 0.253 4.891 4.640 -0.003 0.000 0.249 38 D C -2.035 174.278 176.300 0.021 0.000 1.119 38 D CA -0.876 53.133 54.000 0.016 0.000 0.886 38 D CB 0.771 41.579 40.800 0.013 0.000 1.195 38 D HN 0.202 nan 8.370 nan 0.000 0.437 39 P HA -0.056 nan 4.420 nan 0.000 0.269 39 P C 1.097 178.408 177.300 0.019 0.000 1.217 39 P CA -0.270 62.843 63.100 0.022 0.000 0.783 39 P CB 0.640 32.348 31.700 0.013 0.000 0.898 40 V N -1.301 118.626 119.914 0.022 0.000 3.461 40 V HA 0.292 4.410 4.120 -0.003 0.000 0.267 40 V C 0.932 177.028 176.094 0.002 0.000 1.186 40 V CA 0.741 63.051 62.300 0.017 0.000 1.154 40 V CB -1.471 30.367 31.823 0.025 0.000 0.802 40 V HN 0.903 nan 8.190 nan 0.000 0.474 41 G N 1.083 109.880 108.800 -0.004 0.000 2.725 41 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.220 41 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.220 41 G C -0.332 174.550 174.900 -0.030 0.000 1.357 41 G CA 0.002 45.093 45.100 -0.015 0.000 0.866 41 G HN 0.978 nan 8.290 nan 0.000 0.548 42 R N 0.073 120.551 120.500 -0.037 0.000 2.242 42 R HA 0.465 4.803 4.340 -0.003 0.000 0.334 42 R C 0.641 176.913 176.300 -0.047 0.000 1.071 42 R CA -0.560 55.508 56.100 -0.053 0.000 0.922 42 R CB -0.027 30.242 30.300 -0.051 0.000 1.023 42 R HN 0.452 nan 8.270 nan 0.000 0.458 43 I N 5.127 125.660 120.570 -0.061 0.000 2.396 43 I HA 0.114 4.282 4.170 -0.003 0.000 0.289 43 I C 0.018 176.103 176.117 -0.053 0.000 1.056 43 I CA 0.267 61.537 61.300 -0.050 0.000 1.365 43 I CB 1.119 39.083 38.000 -0.060 0.000 1.407 43 I HN 0.597 nan 8.210 nan 0.000 0.509 44 Q N 7.588 127.373 119.800 -0.025 0.000 2.607 44 Q HA 0.451 4.789 4.340 -0.003 0.000 0.247 44 Q C -0.612 175.406 176.000 0.030 0.000 1.033 44 Q CA -0.282 55.516 55.803 -0.009 0.000 0.769 44 Q CB 1.950 30.686 28.738 -0.004 0.000 1.169 44 Q HN 0.585 nan 8.270 nan 0.000 0.508 45 M N 1.533 121.163 119.600 0.051 0.000 2.314 45 M HA 0.444 4.922 4.480 -0.003 0.000 0.342 45 M C 0.166 176.635 176.300 0.282 0.000 1.171 45 M CA -0.126 55.263 55.300 0.147 0.000 1.098 45 M CB 1.291 33.988 32.600 0.162 0.000 1.559 45 M HN 0.134 nan 8.290 nan 0.000 0.459 46 R N 0.209 120.860 120.500 0.251 0.000 2.668 46 R HA 0.450 4.788 4.340 -0.003 0.000 0.279 46 R C -0.628 175.713 176.300 0.069 0.000 0.976 46 R CA -0.745 55.468 56.100 0.189 0.000 0.978 46 R CB 1.555 31.887 30.300 0.052 0.000 1.133 46 R HN 0.559 nan 8.270 nan 0.000 0.484 47 T N 3.236 117.630 114.554 -0.266 0.000 2.817 47 T HA 0.081 4.429 4.350 -0.003 0.000 0.295 47 T C 1.018 175.494 174.700 -0.373 0.000 0.958 47 T CA -0.129 61.521 62.100 -0.749 0.000 1.157 47 T CB 0.515 68.887 68.868 -0.826 0.000 0.898 47 T HN 0.274 nan 8.240 nan 0.000 0.536 48 R N 2.187 122.497 120.500 -0.317 0.000 2.254 48 R HA 0.235 4.573 4.340 -0.003 0.000 0.193 48 R C 0.461 176.653 176.300 -0.180 0.000 0.929 48 R CA 0.349 56.343 56.100 -0.177 0.000 1.038 48 R CB 0.353 30.598 30.300 -0.092 0.000 1.009 48 R HN 0.421 nan 8.270 nan 0.000 0.512 49 R N -0.164 120.191 120.500 -0.243 0.000 2.643 49 R HA 0.372 4.710 4.340 -0.003 0.000 0.269 49 R C -1.045 175.082 176.300 -0.289 0.000 1.037 49 R CA -0.406 55.569 56.100 -0.208 0.000 0.894 49 R CB 1.953 32.173 30.300 -0.132 0.000 1.238 49 R HN -0.203 nan 8.270 nan 0.000 0.459 50 T N 2.860 117.256 114.554 -0.263 0.000 2.864 50 T HA 0.418 4.766 4.350 -0.003 0.000 0.299 50 T C 0.028 174.580 174.700 -0.248 0.000 1.011 50 T CA -0.573 61.355 62.100 -0.287 0.000 0.975 50 T CB 0.781 69.439 68.868 -0.350 0.000 0.962 50 T HN 0.221 nan 8.240 nan 0.000 0.448 51 L N 4.604 125.641 121.223 -0.309 0.000 2.295 51 L HA 0.460 4.798 4.340 -0.003 0.000 0.288 51 L C 0.607 177.392 176.870 -0.141 0.000 1.079 51 L CA -0.387 54.151 54.840 -0.504 0.000 0.830 51 L CB 0.227 41.490 42.059 -1.327 0.000 1.200 51 L HN 0.353 nan 8.230 nan 0.000 0.438 52 R N 2.475 123.069 120.500 0.158 0.000 2.338 52 R HA 0.621 4.959 4.340 -0.003 0.000 0.317 52 R C 0.665 177.269 176.300 0.507 0.000 0.968 52 R CA -0.148 56.201 56.100 0.415 0.000 0.849 52 R CB 1.798 32.230 30.300 0.220 0.000 1.128 52 R HN 0.827 nan 8.270 nan 0.000 0.448 53 G N 1.173 110.260 108.800 0.478 0.000 4.062 53 G HA2 -0.090 3.868 3.960 -0.003 0.000 0.171 53 G HA3 -0.090 3.868 3.960 -0.003 0.000 0.171 53 G C -0.157 174.785 174.900 0.071 0.000 0.858 53 G CA -0.433 44.786 45.100 0.199 0.000 0.924 53 G HN 0.466 nan 8.290 nan 0.000 0.359 54 H N 0.524 119.715 119.070 0.202 0.000 2.707 54 H HA 0.276 4.830 4.556 -0.003 0.000 0.359 54 H C 0.905 176.219 175.328 -0.023 0.000 1.113 54 H CA 0.333 56.416 56.048 0.059 0.000 1.422 54 H CB 2.370 32.173 29.762 0.070 0.000 1.443 54 H HN 0.177 nan 8.280 nan 0.000 0.591 55 L N 1.800 123.076 121.223 0.088 0.000 2.567 55 L HA 0.316 4.654 4.340 -0.003 0.000 0.225 55 L C 0.480 177.314 176.870 -0.061 0.000 1.119 55 L CA 0.647 55.484 54.840 -0.004 0.000 0.871 55 L CB -0.093 41.956 42.059 -0.017 0.000 1.036 55 L HN 0.645 nan 8.230 nan 0.000 0.459 56 A N -1.333 121.439 122.820 -0.079 0.000 2.583 56 A HA 0.486 4.804 4.320 -0.003 0.000 0.299 56 A C -0.798 176.653 177.584 -0.222 0.000 1.258 56 A CA -0.835 51.114 52.037 -0.148 0.000 0.682 56 A CB 0.534 19.452 19.000 -0.135 0.000 1.332 56 A HN 0.038 nan 8.150 nan 0.000 0.485 57 K N 0.542 120.763 120.400 -0.297 0.000 2.489 57 K HA 0.226 4.544 4.320 -0.003 0.000 0.278 57 K C -0.833 175.460 176.600 -0.513 0.000 1.000 57 K CA 0.776 56.776 56.287 -0.479 0.000 1.012 57 K CB 0.059 32.009 32.500 -0.916 0.000 0.903 57 K HN 0.419 nan 8.250 nan 0.000 0.485 58 I N 3.208 123.523 120.570 -0.424 0.000 2.396 58 I HA 0.043 4.211 4.170 -0.003 0.000 0.292 58 I C 0.250 176.170 176.117 -0.329 0.000 0.999 58 I CA -0.237 60.860 61.300 -0.339 0.000 1.310 58 I CB 0.649 38.513 38.000 -0.226 0.000 1.404 58 I HN 0.657 nan 8.210 nan 0.000 0.496 59 Y N 4.277 124.551 120.300 -0.043 0.000 2.483 59 Y HA 0.537 5.085 4.550 -0.003 0.000 0.258 59 Y C 0.781 176.707 175.900 0.042 0.000 1.083 59 Y CA -0.089 58.037 58.100 0.042 0.000 1.283 59 Y CB 0.711 39.172 38.460 0.002 0.000 1.178 59 Y HN 0.622 nan 8.280 nan 0.000 0.515 60 A N 0.479 123.385 122.820 0.144 0.000 2.610 60 A HA 0.834 5.152 4.320 -0.003 0.000 0.291 60 A C -1.359 176.288 177.584 0.105 0.000 1.086 60 A CA -0.590 51.520 52.037 0.121 0.000 0.677 60 A CB 1.455 20.529 19.000 0.124 0.000 1.278 60 A HN 0.129 nan 8.150 nan 0.000 0.414 61 M N 0.064 119.740 119.600 0.126 0.000 2.732 61 M HA 0.728 5.206 4.480 -0.003 0.000 0.272 61 M C -1.129 175.312 176.300 0.235 0.000 1.203 61 M CA -0.170 55.211 55.300 0.135 0.000 0.841 61 M CB 1.524 34.147 32.600 0.037 0.000 1.685 61 M HN 0.897 nan 8.290 nan 0.000 0.492 62 H N -0.187 118.941 119.070 0.097 0.000 3.087 62 H HA 0.362 4.916 4.556 -0.003 0.000 0.348 62 H C -2.054 173.411 175.328 0.228 0.000 1.092 62 H CA -0.514 55.648 56.048 0.191 0.000 1.285 62 H CB 1.367 31.285 29.762 0.260 0.000 1.875 62 H HN 0.905 nan 8.280 nan 0.000 0.512 63 W N 2.768 123.975 121.300 -0.155 0.000 2.218 63 W HA 0.330 4.988 4.660 -0.004 0.000 0.326 63 W C 0.976 177.298 176.519 -0.329 0.000 1.276 63 W CA -0.039 57.215 57.345 -0.151 0.000 1.210 63 W CB 0.911 30.300 29.460 -0.118 0.000 1.143 63 W HN 0.645 nan 8.180 nan 0.000 0.563 64 G N 0.412 109.190 108.800 -0.036 0.000 2.503 64 G HA2 0.228 4.186 3.960 -0.003 0.000 0.257 64 G HA3 0.228 4.186 3.960 -0.003 0.000 0.257 64 G C 0.933 175.714 174.900 -0.198 0.000 1.214 64 G CA -0.088 44.713 45.100 -0.499 0.000 0.839 64 G HN 0.606 nan 8.290 nan 0.000 0.559 65 T N -1.483 112.952 114.554 -0.198 0.000 3.077 65 T HA -0.147 4.201 4.350 -0.003 0.000 0.269 65 T C 1.342 175.978 174.700 -0.108 0.000 1.146 65 T CA 1.500 63.535 62.100 -0.109 0.000 1.091 65 T CB -0.090 68.739 68.868 -0.064 0.000 0.892 65 T HN 0.567 nan 8.240 nan 0.000 0.533 66 D N 0.440 120.762 120.400 -0.130 0.000 2.339 66 D HA 0.056 4.694 4.640 -0.003 0.000 0.217 66 D C 0.603 176.835 176.300 -0.114 0.000 1.050 66 D CA 0.242 54.175 54.000 -0.112 0.000 0.856 66 D CB -0.565 40.161 40.800 -0.124 0.000 0.922 66 D HN 0.343 nan 8.370 nan 0.000 0.518 67 S N -0.634 114.992 115.700 -0.123 0.000 3.587 67 S HA -0.266 4.202 4.470 -0.003 0.000 0.337 67 S C 0.882 175.421 174.600 -0.101 0.000 1.119 67 S CA 1.168 59.233 58.200 -0.225 0.000 0.976 67 S CB -1.497 61.552 63.200 -0.252 0.000 0.922 67 S HN 0.666 nan 8.310 nan 0.000 0.503 68 R N -0.643 119.867 120.500 0.016 0.000 2.840 68 R HA 0.364 4.702 4.340 -0.003 0.000 0.173 68 R C -0.107 176.273 176.300 0.135 0.000 0.791 68 R CA -0.061 55.975 56.100 -0.107 0.000 1.069 68 R CB 0.339 30.262 30.300 -0.628 0.000 1.537 68 R HN 0.402 nan 8.270 nan 0.000 0.609 69 L N 3.410 124.680 121.223 0.079 0.000 2.357 69 L HA 0.483 4.821 4.340 -0.003 0.000 0.273 69 L C -0.710 176.259 176.870 0.165 0.000 1.080 69 L CA -1.022 53.886 54.840 0.114 0.000 0.803 69 L CB 1.626 43.716 42.059 0.051 0.000 1.174 69 L HN 0.195 nan 8.230 nan 0.000 0.443 70 L N 2.105 123.460 121.223 0.220 0.000 2.469 70 L HA 0.749 5.087 4.340 -0.003 0.000 0.256 70 L C -1.429 175.669 176.870 0.381 0.000 1.006 70 L CA -0.941 53.997 54.840 0.163 0.000 0.832 70 L CB 1.853 43.620 42.059 -0.486 0.000 1.421 70 L HN 0.346 nan 8.230 nan 0.000 0.410 71 L N 0.238 121.672 121.223 0.352 0.000 2.354 71 L HA 0.979 5.317 4.340 -0.003 0.000 0.269 71 L C -0.499 176.520 176.870 0.249 0.000 1.005 71 L CA -0.697 54.291 54.840 0.248 0.000 0.819 71 L CB 1.013 43.072 42.059 0.001 0.000 1.311 71 L HN 0.990 nan 8.230 nan 0.000 0.423 72 S N 0.897 116.793 115.700 0.327 0.000 2.542 72 S HA 0.986 5.454 4.470 -0.003 0.000 0.293 72 S C -0.435 174.312 174.600 0.246 0.000 1.089 72 S CA -0.353 58.042 58.200 0.325 0.000 0.961 72 S CB 1.934 65.462 63.200 0.547 0.000 1.062 72 S HN 1.391 nan 8.310 nan 0.000 0.483 73 A N 1.149 124.025 122.820 0.094 0.000 2.343 73 A HA 0.863 5.181 4.320 -0.003 0.000 0.316 73 A C -0.209 177.321 177.584 -0.091 0.000 1.104 73 A CA -0.694 51.359 52.037 0.026 0.000 0.768 73 A CB 1.471 20.501 19.000 0.050 0.000 1.213 73 A HN 1.137 nan 8.150 nan 0.000 0.456 74 S N 1.164 116.767 115.700 -0.163 0.000 2.570 74 S HA 0.374 4.842 4.470 -0.003 0.000 0.286 74 S C 0.119 174.689 174.600 -0.050 0.000 1.099 74 S CA -0.426 57.657 58.200 -0.194 0.000 0.913 74 S CB 1.660 64.516 63.200 -0.574 0.000 1.085 74 S HN 0.663 nan 8.310 nan 0.000 0.480 75 Q N 0.921 120.742 119.800 0.035 0.000 2.431 75 Q HA 0.012 4.350 4.340 -0.003 0.000 0.210 75 Q C 0.286 176.124 176.000 -0.270 0.000 0.958 75 Q CA 0.384 56.092 55.803 -0.159 0.000 0.957 75 Q CB -0.081 28.566 28.738 -0.152 0.000 1.007 75 Q HN 0.731 nan 8.270 nan 0.000 0.511 76 D N -1.279 119.026 120.400 -0.159 0.000 2.349 76 D HA -0.007 4.631 4.640 -0.003 0.000 0.224 76 D C 0.993 177.202 176.300 -0.152 0.000 1.029 76 D CA 0.673 54.590 54.000 -0.139 0.000 0.879 76 D CB -0.123 40.655 40.800 -0.036 0.000 0.906 76 D HN 0.202 nan 8.370 nan 0.000 0.528 77 G N -0.109 108.579 108.800 -0.186 0.000 2.160 77 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.244 77 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.244 77 G C 0.013 174.855 174.900 -0.098 0.000 1.022 77 G CA 0.288 45.286 45.100 -0.171 0.000 0.741 77 G HN 0.544 nan 8.290 nan 0.000 0.508 78 K N -1.009 119.367 120.400 -0.040 0.000 2.375 78 K HA 0.817 5.135 4.320 -0.003 0.000 0.249 78 K C -0.980 175.643 176.600 0.038 0.000 0.942 78 K CA -0.935 55.339 56.287 -0.023 0.000 0.806 78 K CB 1.554 34.047 32.500 -0.012 0.000 1.227 78 K HN 0.161 nan 8.250 nan 0.000 0.430 79 L N 4.937 126.115 121.223 -0.075 0.000 2.316 79 L HA 0.565 4.903 4.340 -0.003 0.000 0.280 79 L C -1.357 175.425 176.870 -0.147 0.000 1.006 79 L CA -0.208 54.580 54.840 -0.087 0.000 0.836 79 L CB 0.845 42.747 42.059 -0.263 0.000 1.221 79 L HN 0.606 nan 8.230 nan 0.000 0.418 80 I N 5.318 125.812 120.570 -0.127 0.000 2.412 80 I HA 0.430 4.598 4.170 -0.003 0.000 0.296 80 I C -0.454 175.461 176.117 -0.337 0.000 0.987 80 I CA -0.635 60.411 61.300 -0.424 0.000 1.180 80 I CB 1.870 39.287 38.000 -0.972 0.000 1.340 80 I HN 0.407 nan 8.210 nan 0.000 0.455 81 I N 4.791 125.168 120.570 -0.321 0.000 2.355 81 I HA 0.285 4.453 4.170 -0.003 0.000 0.288 81 I C -1.171 174.870 176.117 -0.127 0.000 0.999 81 I CA -0.424 60.834 61.300 -0.069 0.000 1.163 81 I CB 1.003 39.036 38.000 0.056 0.000 1.316 81 I HN 0.459 nan 8.210 nan 0.000 0.454 82 W N 4.265 125.569 121.300 0.007 0.000 2.639 82 W HA 0.377 5.035 4.660 -0.004 0.000 0.347 82 W C -0.074 176.443 176.519 -0.004 0.000 1.067 82 W CA -0.713 56.621 57.345 -0.018 0.000 1.218 82 W CB 0.550 29.991 29.460 -0.031 0.000 1.393 82 W HN 0.293 nan 8.180 nan 0.000 0.557 83 D N 0.612 121.158 120.400 0.245 0.000 2.443 83 D HA 0.103 4.741 4.640 -0.003 0.000 0.221 83 D C 1.245 177.654 176.300 0.182 0.000 1.097 83 D CA -0.087 53.993 54.000 0.133 0.000 0.865 83 D CB 1.069 41.914 40.800 0.074 0.000 1.034 83 D HN 0.373 nan 8.370 nan 0.000 0.511 84 S N 3.495 119.308 115.700 0.189 0.000 2.400 84 S HA -0.229 4.239 4.470 -0.003 0.000 0.232 84 S C 1.677 176.472 174.600 0.325 0.000 1.025 84 S CA 0.652 58.987 58.200 0.226 0.000 0.993 84 S CB -0.470 62.933 63.200 0.339 0.000 0.808 84 S HN 0.475 nan 8.310 nan 0.000 0.478 85 Y N 3.147 123.512 120.300 0.108 0.000 2.089 85 Y HA -0.062 4.486 4.550 -0.003 0.000 0.282 85 Y C 3.357 179.284 175.900 0.044 0.000 1.139 85 Y CA 1.130 59.269 58.100 0.066 0.000 1.123 85 Y CB -1.586 36.907 38.460 0.055 0.000 0.980 85 Y HN 0.592 nan 8.280 nan 0.000 0.493 86 T N -4.080 110.613 114.554 0.231 0.000 3.067 86 T HA 0.030 4.378 4.350 -0.003 0.000 0.257 86 T C 1.292 176.058 174.700 0.111 0.000 1.105 86 T CA 1.292 63.472 62.100 0.133 0.000 1.104 86 T CB -0.589 68.341 68.868 0.103 0.000 0.925 86 T HN 0.508 nan 8.240 nan 0.000 0.498 87 T N -1.109 113.530 114.554 0.141 0.000 6.974 87 T HA -0.244 4.104 4.350 -0.003 0.000 0.287 87 T C -0.113 174.714 174.700 0.213 0.000 2.146 87 T CA 1.012 63.210 62.100 0.163 0.000 3.451 87 T CB -2.972 65.953 68.868 0.094 0.000 1.630 87 T HN 0.746 nan 8.240 nan 0.000 1.173 88 N N 1.853 120.638 118.700 0.141 0.000 2.492 88 N HA 0.291 5.029 4.740 -0.003 0.000 0.262 88 N C -0.221 175.331 175.510 0.070 0.000 1.202 88 N CA -0.205 52.894 53.050 0.082 0.000 0.926 88 N CB 0.410 38.917 38.487 0.033 0.000 1.078 88 N HN 0.450 nan 8.380 nan 0.000 0.454 89 K N 1.737 122.117 120.400 -0.034 0.000 2.312 89 K HA 0.116 4.434 4.320 -0.003 0.000 0.287 89 K C 0.490 176.966 176.600 -0.206 0.000 1.062 89 K CA -0.392 55.772 56.287 -0.205 0.000 0.934 89 K CB 1.256 33.552 32.500 -0.341 0.000 1.027 89 K HN 0.326 nan 8.250 nan 0.000 0.478 90 V N 2.452 122.221 119.914 -0.240 0.000 2.500 90 V HA -0.059 4.059 4.120 -0.003 0.000 0.243 90 V C 0.298 176.030 176.094 -0.604 0.000 1.039 90 V CA 0.918 62.997 62.300 -0.368 0.000 1.053 90 V CB -0.454 31.183 31.823 -0.310 0.000 0.695 90 V HN 0.745 nan 8.190 nan 0.000 0.463 91 H N -1.932 117.024 119.070 -0.189 0.000 3.016 91 H HA 0.736 5.290 4.556 -0.003 0.000 0.362 91 H C -0.704 174.452 175.328 -0.286 0.000 1.233 91 H CA -0.078 55.851 56.048 -0.199 0.000 1.124 91 H CB 1.890 31.550 29.762 -0.170 0.000 1.850 91 H HN 0.127 nan 8.280 nan 0.000 0.549 92 A N 2.464 125.222 122.820 -0.102 0.000 3.007 92 A HA 0.343 4.661 4.320 -0.003 0.000 0.314 92 A C -0.931 176.560 177.584 -0.154 0.000 1.153 92 A CA -0.443 51.473 52.037 -0.202 0.000 0.780 92 A CB -0.225 18.641 19.000 -0.223 0.000 1.258 92 A HN 0.565 nan 8.150 nan 0.000 0.460 93 I N 2.637 123.093 120.570 -0.190 0.000 2.452 93 I HA 0.214 4.382 4.170 -0.003 0.000 0.287 93 I C -2.301 173.713 176.117 -0.172 0.000 1.079 93 I CA -1.703 59.470 61.300 -0.212 0.000 1.387 93 I CB 1.477 39.237 38.000 -0.400 0.000 1.404 93 I HN 0.298 nan 8.210 nan 0.000 0.522 94 P HA 0.264 nan 4.420 nan 0.000 0.287 94 P C -0.694 176.584 177.300 -0.037 0.000 1.307 94 P CA -0.210 62.847 63.100 -0.071 0.000 0.777 94 P CB 0.541 32.212 31.700 -0.049 0.000 0.883 95 L N 3.715 124.912 121.223 -0.044 0.000 2.399 95 L HA 0.358 4.696 4.340 -0.003 0.000 0.266 95 L C 1.965 178.847 176.870 0.019 0.000 1.114 95 L CA -0.562 54.290 54.840 0.020 0.000 0.804 95 L CB 0.704 42.761 42.059 -0.004 0.000 1.146 95 L HN 0.350 nan 8.230 nan 0.000 0.451 96 R N 0.180 120.712 120.500 0.053 0.000 2.092 96 R HA -0.050 4.288 4.340 -0.003 0.000 0.231 96 R C 0.626 176.940 176.300 0.023 0.000 1.119 96 R CA 0.921 57.039 56.100 0.030 0.000 0.970 96 R CB -0.027 30.290 30.300 0.030 0.000 0.864 96 R HN 0.592 nan 8.270 nan 0.000 0.440 97 S N -0.508 115.210 115.700 0.030 0.000 2.473 97 S HA 0.159 4.627 4.470 -0.003 0.000 0.307 97 S C 0.707 175.274 174.600 -0.055 0.000 1.094 97 S CA -0.783 57.444 58.200 0.044 0.000 1.070 97 S CB 1.772 65.037 63.200 0.109 0.000 1.019 97 S HN 0.238 nan 8.310 nan 0.000 0.480 98 S N 3.415 118.977 115.700 -0.231 0.000 2.558 98 S HA 0.089 4.557 4.470 -0.003 0.000 0.217 98 S C 0.207 174.471 174.600 -0.561 0.000 0.975 98 S CA -0.429 57.509 58.200 -0.437 0.000 0.912 98 S CB -0.405 62.435 63.200 -0.600 0.000 0.776 98 S HN 0.807 nan 8.310 nan 0.000 0.526 99 W N 2.565 123.811 121.300 -0.090 0.000 2.666 99 W HA 0.532 5.190 4.660 -0.003 0.000 0.445 99 W C 0.440 176.850 176.519 -0.182 0.000 0.693 99 W CA -0.869 56.383 57.345 -0.154 0.000 2.192 99 W CB -0.497 28.883 29.460 -0.133 0.000 1.086 99 W HN 0.038 nan 8.180 nan 0.000 0.747 100 V N 2.575 122.445 119.914 -0.074 0.000 2.715 100 V HA 0.084 4.202 4.120 -0.003 0.000 0.299 100 V C 0.657 176.662 176.094 -0.148 0.000 1.054 100 V CA 0.478 62.739 62.300 -0.065 0.000 1.077 100 V CB 1.372 33.170 31.823 -0.041 0.000 0.972 100 V HN 0.454 nan 8.190 nan 0.000 0.484 101 M N 4.294 123.841 119.600 -0.088 0.000 2.279 101 M HA 0.277 4.755 4.480 -0.003 0.000 0.306 101 M C 0.307 176.624 176.300 0.028 0.000 0.965 101 M CA 0.184 55.428 55.300 -0.092 0.000 1.038 101 M CB 1.139 33.668 32.600 -0.119 0.000 1.636 101 M HN 0.744 nan 8.290 nan 0.000 0.574 102 T N 0.111 114.685 114.554 0.033 0.000 2.821 102 T HA 0.619 4.967 4.350 -0.003 0.000 0.306 102 T C -1.985 172.746 174.700 0.051 0.000 1.313 102 T CA -0.669 61.461 62.100 0.050 0.000 1.012 102 T CB 1.764 70.652 68.868 0.032 0.000 1.298 102 T HN 0.398 nan 8.240 nan 0.000 0.502 103 C N 1.506 120.845 119.300 0.065 0.000 3.239 103 C HA 1.018 5.476 4.460 -0.003 0.000 0.329 103 C C -0.723 174.334 174.990 0.113 0.000 1.252 103 C CA -0.359 58.712 59.018 0.089 0.000 1.323 103 C CB 0.523 28.318 27.740 0.092 0.000 1.663 103 C HN 1.361 nan 8.230 nan 0.000 0.487 104 A N 1.181 124.115 122.820 0.189 0.000 2.515 104 A HA 0.865 5.182 4.320 -0.003 0.000 0.296 104 A C -2.083 175.802 177.584 0.503 0.000 1.094 104 A CA -0.398 51.806 52.037 0.280 0.000 0.718 104 A CB 1.463 20.617 19.000 0.258 0.000 1.307 104 A HN 1.369 nan 8.150 nan 0.000 0.408 105 Y N 0.878 121.551 120.300 0.621 0.000 2.364 105 Y HA 0.600 5.148 4.550 -0.003 0.000 0.340 105 Y C 0.462 176.467 175.900 0.174 0.000 0.975 105 Y CA -0.753 57.541 58.100 0.325 0.000 1.089 105 Y CB 1.700 40.310 38.460 0.250 0.000 1.192 105 Y HN 0.987 nan 8.280 nan 0.000 0.454 106 A N 7.622 130.491 122.820 0.083 0.000 2.440 106 A HA 0.344 4.662 4.320 -0.003 0.000 0.251 106 A C -1.836 175.777 177.584 0.048 0.000 1.089 106 A CA -1.166 50.703 52.037 -0.280 0.000 0.779 106 A CB 0.142 18.765 19.000 -0.629 0.000 1.022 106 A HN 0.714 nan 8.150 nan 0.000 0.492 107 P HA -0.228 nan 4.420 nan 0.000 0.216 107 P C 1.754 179.065 177.300 0.018 0.000 1.154 107 P CA 2.222 65.360 63.100 0.064 0.000 0.865 107 P CB 0.082 31.837 31.700 0.092 0.000 0.789 108 S N -1.729 113.984 115.700 0.023 0.000 2.447 108 S HA 0.020 4.488 4.470 -0.003 0.000 0.233 108 S C 1.846 176.442 174.600 -0.007 0.000 1.006 108 S CA 1.076 59.282 58.200 0.009 0.000 0.957 108 S CB -1.557 61.658 63.200 0.025 0.000 0.773 108 S HN 0.324 nan 8.310 nan 0.000 0.507 109 G N 1.541 110.356 108.800 0.025 0.000 2.184 109 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.264 109 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.264 109 G C 0.754 175.704 174.900 0.084 0.000 0.975 109 G CA 0.406 45.569 45.100 0.104 0.000 0.642 109 G HN 0.536 nan 8.290 nan 0.000 0.536 110 N N -0.666 117.986 118.700 -0.081 0.000 2.376 110 N HA 0.145 4.883 4.740 -0.003 0.000 0.177 110 N C 0.288 175.443 175.510 -0.592 0.000 1.024 110 N CA 1.129 53.967 53.050 -0.353 0.000 0.893 110 N CB 0.040 38.230 38.487 -0.495 0.000 0.980 110 N HN 0.586 nan 8.380 nan 0.000 0.439 111 Y N -1.165 119.074 120.300 -0.103 0.000 2.609 111 Y HA 0.504 5.052 4.550 -0.003 0.000 0.342 111 Y C 0.070 175.833 175.900 -0.229 0.000 1.058 111 Y CA -1.399 56.617 58.100 -0.142 0.000 1.055 111 Y CB 1.538 39.900 38.460 -0.163 0.000 1.292 111 Y HN -0.292 nan 8.280 nan 0.000 0.476 112 V N -1.206 118.780 119.914 0.121 0.000 3.141 112 V HA 1.082 5.200 4.120 -0.003 0.000 0.312 112 V C -0.864 175.510 176.094 0.467 0.000 1.157 112 V CA -1.104 61.258 62.300 0.102 0.000 1.041 112 V CB 1.535 33.252 31.823 -0.178 0.000 1.071 112 V HN 1.139 nan 8.190 nan 0.000 0.441 113 A N 0.387 123.484 122.820 0.461 0.000 2.587 113 A HA 1.033 5.351 4.320 -0.003 0.000 0.293 113 A C -0.456 177.247 177.584 0.199 0.000 1.087 113 A CA -0.024 52.223 52.037 0.349 0.000 0.692 113 A CB 1.403 20.488 19.000 0.142 0.000 1.291 113 A HN 2.772 nan 8.150 nan 0.000 0.407 114 C N -1.361 118.025 119.300 0.144 0.000 3.216 114 C HA 1.028 5.486 4.460 -0.003 0.000 0.346 114 C C 0.025 175.043 174.990 0.047 0.000 1.384 114 C CA 0.102 59.170 59.018 0.084 0.000 1.208 114 C CB 1.087 28.876 27.740 0.083 0.000 1.483 114 C HN 2.755 nan 8.230 nan 0.000 0.453 115 G N -0.879 107.937 108.800 0.027 0.000 2.349 115 G HA2 0.913 4.871 3.960 -0.003 0.000 0.294 115 G HA3 0.913 4.871 3.960 -0.003 0.000 0.294 115 G C -0.502 174.411 174.900 0.021 0.000 1.380 115 G CA 0.320 45.429 45.100 0.015 0.000 0.811 115 G HN 2.572 nan 8.290 nan 0.000 0.519 116 G N -1.731 107.092 108.800 0.039 0.000 2.818 116 G HA2 0.387 4.345 3.960 -0.003 0.000 0.109 116 G HA3 0.387 4.345 3.960 -0.003 0.000 0.109 116 G C 0.621 175.577 174.900 0.093 0.000 1.206 116 G CA -0.018 45.109 45.100 0.045 0.000 1.243 116 G HN 0.943 nan 8.290 nan 0.000 0.609 117 L N 1.988 123.268 121.223 0.095 0.000 2.549 117 L HA 0.077 4.415 4.340 -0.003 0.000 0.229 117 L C 2.002 178.917 176.870 0.075 0.000 1.158 117 L CA 1.396 56.285 54.840 0.083 0.000 0.842 117 L CB -0.318 41.736 42.059 -0.009 0.000 0.952 117 L HN 0.625 nan 8.230 nan 0.000 0.452 118 D N -1.719 118.735 120.400 0.090 0.000 2.349 118 D HA -0.144 4.494 4.640 -0.003 0.000 0.224 118 D C 0.543 176.874 176.300 0.051 0.000 1.029 118 D CA 0.092 54.132 54.000 0.067 0.000 0.879 118 D CB -0.377 40.465 40.800 0.070 0.000 0.906 118 D HN 0.120 nan 8.370 nan 0.000 0.528 119 N N -0.547 118.192 118.700 0.064 0.000 2.708 119 N HA -0.196 4.542 4.740 -0.003 0.000 0.251 119 N C -0.667 174.882 175.510 0.064 0.000 1.123 119 N CA 0.755 53.848 53.050 0.072 0.000 0.739 119 N CB -1.667 36.866 38.487 0.076 0.000 1.113 119 N HN 0.496 nan 8.380 nan 0.000 0.561 120 I N -0.602 119.977 120.570 0.014 0.000 2.646 120 I HA 0.305 4.473 4.170 -0.003 0.000 0.299 120 I C 0.159 176.207 176.117 -0.115 0.000 1.036 120 I CA -0.907 60.357 61.300 -0.061 0.000 1.074 120 I CB 2.364 40.323 38.000 -0.068 0.000 1.258 120 I HN 0.067 nan 8.210 nan 0.000 0.430 121 C N 4.503 123.648 119.300 -0.259 0.000 2.239 121 C HA 0.551 5.009 4.460 -0.003 0.000 0.323 121 C C 0.265 175.080 174.990 -0.292 0.000 1.205 121 C CA -0.289 58.557 59.018 -0.286 0.000 1.584 121 C CB -0.824 26.641 27.740 -0.459 0.000 2.201 121 C HN 0.760 nan 8.230 nan 0.000 0.475 122 S N 6.457 122.056 115.700 -0.168 0.000 2.525 122 S HA 0.598 5.066 4.470 -0.003 0.000 0.278 122 S C -0.245 174.227 174.600 -0.212 0.000 1.234 122 S CA -0.461 57.602 58.200 -0.229 0.000 1.058 122 S CB 0.655 63.726 63.200 -0.214 0.000 0.983 122 S HN 0.663 nan 8.310 nan 0.000 0.495 123 I N 3.202 123.586 120.570 -0.310 0.000 2.377 123 I HA 0.386 4.554 4.170 -0.003 0.000 0.293 123 I C -0.825 175.123 176.117 -0.281 0.000 0.987 123 I CA -0.765 60.459 61.300 -0.126 0.000 1.185 123 I CB 0.568 38.497 38.000 -0.119 0.000 1.341 123 I HN 0.565 nan 8.210 nan 0.000 0.455 124 Y N 3.653 124.030 120.300 0.128 0.000 2.429 124 Y HA 0.353 4.901 4.550 -0.003 0.000 0.342 124 Y C 0.650 176.673 175.900 0.206 0.000 1.004 124 Y CA -0.858 57.297 58.100 0.091 0.000 1.075 124 Y CB 1.239 39.693 38.460 -0.009 0.000 1.214 124 Y HN 0.458 nan 8.280 nan 0.000 0.455 125 N N 3.410 122.262 118.700 0.253 0.000 2.439 125 N HA 0.196 4.934 4.740 -0.003 0.000 0.249 125 N C 0.239 175.715 175.510 -0.058 0.000 1.003 125 N CA 0.090 53.214 53.050 0.124 0.000 0.942 125 N CB 0.795 39.360 38.487 0.130 0.000 1.115 125 N HN 0.826 nan 8.380 nan 0.000 0.505 126 L N 2.589 123.717 121.223 -0.159 0.000 2.131 126 L HA 0.044 4.382 4.340 -0.003 0.000 0.206 126 L C 1.643 178.448 176.870 -0.109 0.000 1.087 126 L CA 0.697 55.438 54.840 -0.165 0.000 0.767 126 L CB -0.150 41.852 42.059 -0.094 0.000 0.917 126 L HN 0.456 nan 8.230 nan 0.000 0.441 127 K N 0.409 120.719 120.400 -0.150 0.000 3.233 127 K HA 0.021 4.339 4.320 -0.003 0.000 0.283 127 K C -0.030 176.532 176.600 -0.065 0.000 1.209 127 K CA 0.261 56.490 56.287 -0.097 0.000 1.197 127 K CB -0.107 32.311 32.500 -0.137 0.000 1.431 127 K HN 0.220 nan 8.250 nan 0.000 0.326 128 T N -1.230 113.297 114.554 -0.045 0.000 3.606 128 T HA 0.087 4.435 4.350 -0.003 0.000 0.215 128 T C -0.276 174.418 174.700 -0.011 0.000 0.899 128 T CA -0.375 61.710 62.100 -0.024 0.000 1.057 128 T CB 0.257 69.113 68.868 -0.021 0.000 1.109 128 T HN 0.262 nan 8.240 nan 0.000 0.341 129 R N 1.747 122.229 120.500 -0.031 0.000 2.540 129 R HA 0.522 4.860 4.340 -0.003 0.000 0.287 129 R C -1.065 175.259 176.300 0.039 0.000 0.980 129 R CA -0.276 55.816 56.100 -0.013 0.000 0.966 129 R CB 1.137 31.420 30.300 -0.030 0.000 1.106 129 R HN 0.296 nan 8.270 nan 0.000 0.480 130 E N 1.032 121.297 120.200 0.109 0.000 2.214 130 E HA 0.299 4.647 4.350 -0.003 0.000 0.274 130 E C 0.377 177.097 176.600 0.201 0.000 0.977 130 E CA 0.187 56.722 56.400 0.226 0.000 0.827 130 E CB 1.724 31.478 29.700 0.089 0.000 1.130 130 E HN 0.878 nan 8.360 nan 0.000 0.394 131 G N 3.774 112.773 108.800 0.331 0.000 5.306 131 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.318 131 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.318 131 G C 0.466 175.446 174.900 0.134 0.000 1.413 131 G CA 0.324 45.512 45.100 0.147 0.000 0.981 131 G HN 0.605 nan 8.290 nan 0.000 0.788 132 N N -0.309 118.410 118.700 0.032 0.000 2.531 132 N HA 0.643 5.380 4.740 -0.003 0.000 0.301 132 N C -0.610 174.832 175.510 -0.114 0.000 1.310 132 N CA 0.387 53.410 53.050 -0.046 0.000 0.949 132 N CB 1.739 40.207 38.487 -0.031 0.000 1.111 132 N HN 0.567 nan 8.380 nan 0.000 0.565 133 V N -0.301 119.557 119.914 -0.093 0.000 3.300 133 V HA 0.189 4.307 4.120 -0.003 0.000 0.289 133 V C -1.194 174.920 176.094 0.033 0.000 1.533 133 V CA -0.744 61.497 62.300 -0.098 0.000 1.059 133 V CB 2.638 34.309 31.823 -0.254 0.000 1.161 133 V HN 0.593 nan 8.190 nan 0.000 0.462 134 R N 1.409 121.929 120.500 0.034 0.000 2.216 134 R HA 0.575 4.913 4.340 -0.003 0.000 0.332 134 R C -1.036 175.291 176.300 0.043 0.000 1.056 134 R CA -0.285 55.840 56.100 0.042 0.000 0.901 134 R CB 1.093 31.404 30.300 0.018 0.000 1.039 134 R HN 0.529 nan 8.270 nan 0.000 0.456 135 V N 5.190 125.085 119.914 -0.032 0.000 2.421 135 V HA -0.026 4.092 4.120 -0.003 0.000 0.271 135 V C 1.315 177.295 176.094 -0.190 0.000 1.031 135 V CA 0.477 62.600 62.300 -0.295 0.000 1.032 135 V CB 0.786 32.441 31.823 -0.281 0.000 1.009 135 V HN 1.007 nan 8.190 nan 0.000 0.477 136 S N 3.701 119.297 115.700 -0.174 0.000 2.503 136 S HA 0.270 4.738 4.470 -0.003 0.000 0.217 136 S C 0.643 175.169 174.600 -0.125 0.000 0.999 136 S CA -0.236 57.913 58.200 -0.086 0.000 0.914 136 S CB 0.296 63.509 63.200 0.022 0.000 0.782 136 S HN 0.679 nan 8.310 nan 0.000 0.520 137 R N 0.407 120.789 120.500 -0.195 0.000 2.687 137 R HA 0.417 4.755 4.340 -0.003 0.000 0.265 137 R C -2.417 173.743 176.300 -0.234 0.000 1.048 137 R CA -0.199 55.792 56.100 -0.183 0.000 0.884 137 R CB 1.118 31.314 30.300 -0.173 0.000 1.258 137 R HN 0.226 nan 8.270 nan 0.000 0.469 138 E N 3.944 124.022 120.200 -0.203 0.000 2.255 138 E HA 0.312 4.660 4.350 -0.003 0.000 0.256 138 E C -0.806 175.648 176.600 -0.242 0.000 0.887 138 E CA -0.570 55.700 56.400 -0.218 0.000 0.782 138 E CB 1.652 31.259 29.700 -0.154 0.000 1.214 138 E HN 0.385 nan 8.360 nan 0.000 0.417 139 L N 2.765 123.745 121.223 -0.405 0.000 2.282 139 L HA 0.459 4.797 4.340 -0.003 0.000 0.287 139 L C 0.218 176.769 176.870 -0.532 0.000 1.075 139 L CA -0.495 53.956 54.840 -0.648 0.000 0.839 139 L CB 0.567 41.786 42.059 -1.401 0.000 1.219 139 L HN 0.446 nan 8.230 nan 0.000 0.434 140 A N 2.139 124.878 122.820 -0.135 0.000 2.306 140 A HA 0.817 5.135 4.320 -0.003 0.000 0.314 140 A C 0.858 178.603 177.584 0.268 0.000 1.164 140 A CA 0.447 52.505 52.037 0.036 0.000 0.822 140 A CB 1.236 20.250 19.000 0.023 0.000 1.130 140 A HN 0.868 nan 8.150 nan 0.000 0.496 141 G N 0.439 109.383 108.800 0.240 0.000 3.724 141 G HA2 0.012 3.970 3.960 -0.003 0.000 0.212 141 G HA3 0.012 3.970 3.960 -0.003 0.000 0.212 141 G C 0.190 175.116 174.900 0.044 0.000 0.928 141 G CA -0.360 44.837 45.100 0.161 0.000 0.879 141 G HN 0.736 nan 8.290 nan 0.000 0.424 142 H N 1.318 120.509 119.070 0.202 0.000 2.690 142 H HA 0.414 4.968 4.556 -0.003 0.000 0.365 142 H C 1.306 176.655 175.328 0.035 0.000 1.142 142 H CA 1.361 57.467 56.048 0.097 0.000 1.417 142 H CB 1.673 31.494 29.762 0.098 0.000 1.446 142 H HN 0.280 nan 8.280 nan 0.000 0.599 143 T N -0.652 113.987 114.554 0.142 0.000 3.085 143 T HA 0.347 4.695 4.350 -0.003 0.000 0.264 143 T C 0.743 175.448 174.700 0.008 0.000 1.019 143 T CA -0.074 62.059 62.100 0.056 0.000 0.910 143 T CB 0.222 69.107 68.868 0.028 0.000 1.059 143 T HN 0.610 nan 8.240 nan 0.000 0.542 144 G N 0.794 109.576 108.800 -0.029 0.000 2.680 144 G HA2 0.551 4.509 3.960 -0.003 0.000 0.290 144 G HA3 0.551 4.509 3.960 -0.003 0.000 0.290 144 G C -0.837 173.941 174.900 -0.203 0.000 1.355 144 G CA -1.234 43.766 45.100 -0.168 0.000 0.903 144 G HN 0.397 nan 8.290 nan 0.000 0.474 145 Y N -0.575 119.706 120.300 -0.032 0.000 2.757 145 Y HA 0.407 4.955 4.550 -0.003 0.000 0.344 145 Y C 0.201 176.045 175.900 -0.093 0.000 1.263 145 Y CA -1.192 56.878 58.100 -0.049 0.000 1.493 145 Y CB 0.348 38.778 38.460 -0.051 0.000 1.342 145 Y HN 0.328 nan 8.280 nan 0.000 0.627 146 L N 3.679 124.983 121.223 0.134 0.000 2.278 146 L HA 0.236 4.574 4.340 -0.003 0.000 0.287 146 L C 0.980 177.937 176.870 0.146 0.000 1.072 146 L CA 0.684 55.538 54.840 0.024 0.000 0.819 146 L CB 0.749 42.805 42.059 -0.004 0.000 1.176 146 L HN 0.949 nan 8.230 nan 0.000 0.435 147 S N 2.389 118.172 115.700 0.137 0.000 2.483 147 S HA 0.147 4.615 4.470 -0.003 0.000 0.221 147 S C 0.547 175.188 174.600 0.069 0.000 1.030 147 S CA -0.004 58.294 58.200 0.163 0.000 0.925 147 S CB -0.000 63.345 63.200 0.243 0.000 0.795 147 S HN 0.609 nan 8.310 nan 0.000 0.511 148 C N 0.862 120.177 119.300 0.025 0.000 3.307 148 C HA 0.749 5.207 4.460 -0.003 0.000 0.333 148 C C -1.595 173.375 174.990 -0.034 0.000 1.291 148 C CA -0.608 58.413 59.018 0.006 0.000 1.273 148 C CB 0.802 28.556 27.740 0.023 0.000 1.580 148 C HN 0.923 nan 8.230 nan 0.000 0.481 149 C N 3.979 123.244 119.300 -0.058 0.000 3.082 149 C HA 0.949 5.407 4.460 -0.003 0.000 0.324 149 C C -1.389 173.530 174.990 -0.118 0.000 1.210 149 C CA -0.625 58.327 59.018 -0.111 0.000 1.366 149 C CB 1.782 29.426 27.740 -0.159 0.000 1.756 149 C HN 1.013 nan 8.230 nan 0.000 0.485 150 R N 1.561 121.981 120.500 -0.133 0.000 2.510 150 R HA 0.470 4.808 4.340 -0.003 0.000 0.287 150 R C -1.558 174.738 176.300 -0.006 0.000 1.084 150 R CA -0.473 55.606 56.100 -0.035 0.000 0.934 150 R CB 1.382 31.683 30.300 0.001 0.000 1.201 150 R HN 0.833 nan 8.270 nan 0.000 0.431 151 F N 2.188 122.173 119.950 0.059 0.000 2.471 151 F HA 0.087 4.612 4.527 -0.003 0.000 0.353 151 F C 1.707 177.557 175.800 0.083 0.000 1.113 151 F CA -0.173 57.873 58.000 0.077 0.000 1.262 151 F CB 0.611 39.684 39.000 0.123 0.000 1.146 151 F HN 0.371 nan 8.300 nan 0.000 0.578 152 L N 0.917 122.291 121.223 0.252 0.000 2.357 152 L HA 0.170 4.508 4.340 -0.003 0.000 0.211 152 L C -0.087 176.897 176.870 0.191 0.000 1.075 152 L CA 0.702 55.647 54.840 0.176 0.000 0.830 152 L CB -0.488 41.642 42.059 0.118 0.000 0.996 152 L HN 0.768 nan 8.230 nan 0.000 0.467 153 D N -5.189 115.353 120.400 0.236 0.000 2.865 153 D HA 0.092 4.730 4.640 -0.003 0.000 0.343 153 D C -0.096 176.358 176.300 0.256 0.000 1.372 153 D CA -0.558 53.562 54.000 0.200 0.000 0.862 153 D CB -0.051 40.833 40.800 0.139 0.000 1.425 153 D HN -0.331 nan 8.370 nan 0.000 0.501 154 D N -1.250 119.270 120.400 0.200 0.000 2.309 154 D HA -0.058 4.580 4.640 -0.003 0.000 0.212 154 D C 0.711 177.073 176.300 0.103 0.000 0.968 154 D CA 1.111 55.235 54.000 0.205 0.000 0.882 154 D CB -0.142 40.831 40.800 0.289 0.000 0.918 154 D HN 0.385 nan 8.370 nan 0.000 0.503 155 N N -0.699 118.069 118.700 0.114 0.000 2.171 155 N HA 0.039 4.777 4.740 -0.003 0.000 0.212 155 N C -0.669 174.887 175.510 0.076 0.000 1.184 155 N CA 0.001 53.087 53.050 0.061 0.000 0.888 155 N CB 0.654 39.172 38.487 0.052 0.000 1.038 155 N HN -0.018 nan 8.380 nan 0.000 0.517 156 Q N 0.358 120.229 119.800 0.119 0.000 2.397 156 Q HA 0.504 4.842 4.340 -0.003 0.000 0.275 156 Q C -1.503 174.535 176.000 0.065 0.000 1.090 156 Q CA -0.722 55.138 55.803 0.096 0.000 0.809 156 Q CB 3.139 31.934 28.738 0.095 0.000 1.362 156 Q HN 0.190 nan 8.270 nan 0.000 0.431 157 I N 1.083 121.657 120.570 0.007 0.000 2.787 157 I HA 0.423 4.591 4.170 -0.003 0.000 0.294 157 I C -1.493 174.633 176.117 0.015 0.000 1.365 157 I CA -1.015 60.205 61.300 -0.133 0.000 1.029 157 I CB 1.981 39.682 38.000 -0.499 0.000 1.313 157 I HN 0.502 nan 8.210 nan 0.000 0.431 158 V N 2.729 122.599 119.914 -0.072 0.000 2.547 158 V HA 0.900 5.018 4.120 -0.003 0.000 0.299 158 V C -0.138 175.920 176.094 -0.060 0.000 1.040 158 V CA -0.184 62.060 62.300 -0.092 0.000 0.913 158 V CB 1.248 32.814 31.823 -0.427 0.000 0.992 158 V HN 0.815 nan 8.190 nan 0.000 0.449 159 T N 0.345 114.945 114.554 0.078 0.000 2.903 159 T HA 0.808 5.156 4.350 -0.003 0.000 0.299 159 T C -0.304 174.430 174.700 0.058 0.000 1.093 159 T CA -0.203 61.955 62.100 0.097 0.000 1.002 159 T CB 1.741 70.790 68.868 0.302 0.000 1.127 159 T HN 1.410 nan 8.240 nan 0.000 0.488 160 S N 0.766 116.443 115.700 -0.038 0.000 2.536 160 S HA 0.852 5.320 4.470 -0.003 0.000 0.298 160 S C -0.466 174.002 174.600 -0.220 0.000 1.083 160 S CA -0.806 57.355 58.200 -0.065 0.000 0.995 160 S CB 1.732 64.933 63.200 0.003 0.000 1.058 160 S HN 1.122 nan 8.310 nan 0.000 0.488 161 S N 0.216 115.747 115.700 -0.282 0.000 2.618 161 S HA 0.668 5.136 4.470 -0.003 0.000 0.277 161 S C 1.047 175.398 174.600 -0.414 0.000 1.138 161 S CA -0.206 57.735 58.200 -0.431 0.000 0.844 161 S CB 1.031 63.770 63.200 -0.768 0.000 1.127 161 S HN 1.160 nan 8.310 nan 0.000 0.474 162 G N 0.996 109.292 108.800 -0.839 0.000 2.559 162 G HA2 -0.086 3.872 3.960 -0.003 0.000 0.216 162 G HA3 -0.086 3.872 3.960 -0.003 0.000 0.216 162 G C 0.632 175.269 174.900 -0.438 0.000 1.126 162 G CA 0.987 45.476 45.100 -1.018 0.000 0.778 162 G HN 0.882 nan 8.290 nan 0.000 0.543 163 D N -0.282 119.945 120.400 -0.288 0.000 2.336 163 D HA -0.007 4.631 4.640 -0.003 0.000 0.229 163 D C 1.448 177.729 176.300 -0.031 0.000 1.061 163 D CA 1.009 54.946 54.000 -0.106 0.000 0.875 163 D CB -0.786 40.004 40.800 -0.018 0.000 0.904 163 D HN 0.366 nan 8.370 nan 0.000 0.525 164 T N -4.689 109.839 114.554 -0.043 0.000 5.658 164 T HA -0.239 4.109 4.350 -0.003 0.000 0.271 164 T C 0.267 175.040 174.700 0.122 0.000 2.170 164 T CA 1.251 63.378 62.100 0.045 0.000 3.657 164 T CB -3.081 65.833 68.868 0.077 0.000 0.929 164 T HN 0.742 nan 8.240 nan 0.000 1.134 165 T N -2.066 112.547 114.554 0.097 0.000 2.907 165 T HA 0.782 5.130 4.350 -0.003 0.000 0.290 165 T C 0.038 174.831 174.700 0.155 0.000 1.066 165 T CA -0.403 61.778 62.100 0.136 0.000 1.012 165 T CB 2.178 71.116 68.868 0.117 0.000 1.184 165 T HN 0.587 nan 8.240 nan 0.000 0.522 166 C N 0.734 120.125 119.300 0.153 0.000 2.719 166 C HA 1.049 5.507 4.460 -0.003 0.000 0.327 166 C C 0.159 175.327 174.990 0.296 0.000 1.238 166 C CA -0.266 58.865 59.018 0.189 0.000 1.727 166 C CB 1.160 28.924 27.740 0.041 0.000 2.256 166 C HN 1.332 nan 8.230 nan 0.000 0.489 167 A N 1.138 124.113 122.820 0.260 0.000 2.594 167 A HA 0.791 5.109 4.320 -0.003 0.000 0.295 167 A C -1.820 175.761 177.584 -0.005 0.000 1.071 167 A CA -0.360 51.670 52.037 -0.012 0.000 0.685 167 A CB 1.088 19.811 19.000 -0.461 0.000 1.285 167 A HN 0.895 nan 8.150 nan 0.000 0.405 168 L N 1.070 122.198 121.223 -0.158 0.000 2.322 168 L HA 0.716 5.054 4.340 -0.003 0.000 0.281 168 L C -1.715 175.023 176.870 -0.221 0.000 1.014 168 L CA -0.562 54.258 54.840 -0.034 0.000 0.815 168 L CB 1.151 43.248 42.059 0.063 0.000 1.247 168 L HN 0.857 nan 8.230 nan 0.000 0.421 169 W N 3.090 124.347 121.300 -0.072 0.000 2.761 169 W HA 0.337 4.995 4.660 -0.003 0.000 0.340 169 W C -0.282 176.195 176.519 -0.071 0.000 1.072 169 W CA -0.578 56.715 57.345 -0.086 0.000 1.215 169 W CB 1.109 30.503 29.460 -0.110 0.000 1.420 169 W HN 0.350 nan 8.180 nan 0.000 0.519 170 D N 2.974 123.474 120.400 0.166 0.000 2.359 170 D HA 0.193 4.831 4.640 -0.003 0.000 0.230 170 D C 0.931 177.283 176.300 0.087 0.000 1.118 170 D CA -0.025 54.028 54.000 0.088 0.000 0.844 170 D CB 0.872 41.699 40.800 0.045 0.000 1.059 170 D HN 0.430 nan 8.370 nan 0.000 0.493 171 I N 3.161 123.757 120.570 0.043 0.000 2.142 171 I HA -0.267 3.901 4.170 -0.003 0.000 0.240 171 I C 2.391 178.492 176.117 -0.027 0.000 1.078 171 I CA 0.962 62.250 61.300 -0.020 0.000 1.343 171 I CB -0.223 37.728 38.000 -0.081 0.000 1.046 171 I HN 0.586 nan 8.210 nan 0.000 0.405 172 E N 0.763 120.954 120.200 -0.014 0.000 2.209 172 E HA -0.229 4.119 4.350 -0.003 0.000 0.196 172 E C 1.649 178.249 176.600 -0.001 0.000 0.993 172 E CA 1.991 58.386 56.400 -0.009 0.000 0.819 172 E CB -0.390 29.313 29.700 0.005 0.000 0.745 172 E HN 0.441 nan 8.360 nan 0.000 0.477 173 T N -0.808 113.754 114.554 0.013 0.000 3.040 173 T HA 0.240 4.588 4.350 -0.003 0.000 0.252 173 T C 1.321 176.042 174.700 0.034 0.000 1.064 173 T CA 0.574 62.685 62.100 0.019 0.000 1.110 173 T CB 0.458 69.339 68.868 0.020 0.000 0.921 173 T HN 0.502 nan 8.240 nan 0.000 0.480 174 G N 2.581 111.416 108.800 0.058 0.000 2.148 174 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.254 174 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.254 174 G C 0.016 175.054 174.900 0.229 0.000 0.981 174 G CA 0.479 45.637 45.100 0.097 0.000 0.670 174 G HN 0.739 nan 8.290 nan 0.000 0.528 175 Q N -0.559 119.340 119.800 0.164 0.000 2.227 175 Q HA 0.639 4.977 4.340 -0.003 0.000 0.245 175 Q C -0.132 175.872 176.000 0.007 0.000 0.926 175 Q CA -0.787 55.066 55.803 0.084 0.000 0.895 175 Q CB 1.192 29.930 28.738 -0.001 0.000 1.230 175 Q HN 0.304 nan 8.270 nan 0.000 0.450 176 Q N 1.428 121.046 119.800 -0.304 0.000 2.377 176 Q HA 0.093 4.431 4.340 -0.003 0.000 0.249 176 Q C 0.383 176.141 176.000 -0.405 0.000 1.005 176 Q CA 0.046 55.429 55.803 -0.699 0.000 0.912 176 Q CB 1.014 29.153 28.738 -0.997 0.000 1.223 176 Q HN 0.944 nan 8.270 nan 0.000 0.459 177 T N -0.916 113.461 114.554 -0.296 0.000 2.951 177 T HA 0.013 4.361 4.350 -0.003 0.000 0.268 177 T C 0.650 175.197 174.700 -0.254 0.000 1.073 177 T CA 0.574 62.554 62.100 -0.200 0.000 1.134 177 T CB 0.268 69.074 68.868 -0.104 0.000 0.884 177 T HN 0.402 nan 8.240 nan 0.000 0.479 178 T N 0.944 115.279 114.554 -0.365 0.000 2.923 178 T HA 0.542 4.890 4.350 -0.003 0.000 0.311 178 T C -1.234 173.056 174.700 -0.683 0.000 1.183 178 T CA -0.702 61.102 62.100 -0.493 0.000 1.020 178 T CB 2.328 70.889 68.868 -0.511 0.000 1.165 178 T HN 0.077 nan 8.240 nan 0.000 0.482 179 T N 2.226 116.345 114.554 -0.726 0.000 2.848 179 T HA 0.628 4.976 4.350 -0.003 0.000 0.285 179 T C -1.139 173.118 174.700 -0.738 0.000 0.995 179 T CA -0.516 61.215 62.100 -0.615 0.000 0.970 179 T CB 0.470 69.112 68.868 -0.376 0.000 0.976 179 T HN 0.380 nan 8.240 nan 0.000 0.441 180 F N 1.995 121.772 119.950 -0.287 0.000 2.332 180 F HA 0.456 4.982 4.527 -0.002 0.000 0.368 180 F C 0.942 176.525 175.800 -0.361 0.000 1.110 180 F CA -0.725 56.961 58.000 -0.524 0.000 1.087 180 F CB 1.236 39.536 39.000 -1.168 0.000 1.235 180 F HN 0.348 nan 8.300 nan 0.000 0.470 181 T N 1.501 116.090 114.554 0.058 0.000 2.855 181 T HA 0.662 5.010 4.350 -0.003 0.000 0.281 181 T C 0.642 175.562 174.700 0.366 0.000 1.007 181 T CA -0.108 62.094 62.100 0.170 0.000 1.009 181 T CB 1.733 70.650 68.868 0.081 0.000 0.983 181 T HN 0.861 nan 8.240 nan 0.000 0.455 182 G N 1.262 110.248 108.800 0.310 0.000 3.819 182 G HA2 -0.068 3.890 3.960 -0.003 0.000 0.210 182 G HA3 -0.068 3.890 3.960 -0.003 0.000 0.210 182 G C -0.086 174.910 174.900 0.159 0.000 1.018 182 G CA -0.526 44.706 45.100 0.220 0.000 0.882 182 G HN 0.662 nan 8.290 nan 0.000 0.377 183 H N 1.741 120.969 119.070 0.262 0.000 2.948 183 H HA 0.317 4.870 4.556 -0.004 0.000 0.351 183 H C 1.282 176.675 175.328 0.108 0.000 1.079 183 H CA 1.519 57.670 56.048 0.172 0.000 1.407 183 H CB 1.442 31.321 29.762 0.194 0.000 1.373 183 H HN 0.335 nan 8.280 nan 0.000 0.605 184 T N 0.217 114.907 114.554 0.227 0.000 3.215 184 T HA 0.426 4.774 4.350 -0.003 0.000 0.271 184 T C 0.661 175.422 174.700 0.103 0.000 1.012 184 T CA -0.128 62.051 62.100 0.131 0.000 0.899 184 T CB -0.007 68.917 68.868 0.093 0.000 1.089 184 T HN 0.650 nan 8.240 nan 0.000 0.552 185 G N 0.046 108.909 108.800 0.105 0.000 2.677 185 G HA2 0.525 4.483 3.960 -0.003 0.000 0.291 185 G HA3 0.525 4.483 3.960 -0.003 0.000 0.291 185 G C -1.885 173.019 174.900 0.008 0.000 1.435 185 G CA -0.957 44.173 45.100 0.049 0.000 0.826 185 G HN 0.133 nan 8.290 nan 0.000 0.491 186 D N 0.019 120.413 120.400 -0.009 0.000 2.583 186 D HA 0.228 4.866 4.640 -0.003 0.000 0.232 186 D C 0.607 176.863 176.300 -0.073 0.000 1.128 186 D CA 0.324 54.294 54.000 -0.051 0.000 0.859 186 D CB 1.310 42.120 40.800 0.017 0.000 1.169 186 D HN 0.160 nan 8.370 nan 0.000 0.481 187 V N 3.935 123.789 119.914 -0.100 0.000 2.432 187 V HA 0.039 4.157 4.120 -0.003 0.000 0.271 187 V C 1.085 177.167 176.094 -0.020 0.000 1.046 187 V CA -0.335 61.891 62.300 -0.123 0.000 0.945 187 V CB 1.280 33.071 31.823 -0.053 0.000 0.992 187 V HN 0.497 nan 8.190 nan 0.000 0.471 188 M N 2.413 122.011 119.600 -0.003 0.000 2.516 188 M HA 0.247 4.725 4.480 -0.003 0.000 0.259 188 M C 0.684 177.020 176.300 0.060 0.000 1.146 188 M CA 0.593 55.932 55.300 0.064 0.000 1.122 188 M CB 0.258 32.887 32.600 0.049 0.000 1.341 188 M HN 0.664 nan 8.290 nan 0.000 0.478 189 S N 0.497 116.227 115.700 0.049 0.000 2.587 189 S HA 0.746 5.214 4.470 -0.003 0.000 0.269 189 S C -1.990 172.673 174.600 0.104 0.000 1.154 189 S CA -0.821 57.420 58.200 0.069 0.000 0.824 189 S CB 1.313 64.552 63.200 0.066 0.000 1.118 189 S HN 0.207 nan 8.310 nan 0.000 0.462 190 L N -0.006 121.290 121.223 0.121 0.000 2.540 190 L HA 0.983 5.321 4.340 -0.003 0.000 0.256 190 L C -0.765 176.226 176.870 0.202 0.000 1.001 190 L CA -0.504 54.455 54.840 0.198 0.000 0.843 190 L CB 1.380 43.553 42.059 0.191 0.000 1.436 190 L HN 0.506 nan 8.230 nan 0.000 0.410 191 S N 1.017 116.898 115.700 0.302 0.000 2.575 191 S HA 0.794 5.262 4.470 -0.003 0.000 0.278 191 S C -1.076 173.825 174.600 0.501 0.000 1.139 191 S CA -0.539 57.871 58.200 0.350 0.000 0.954 191 S CB 0.966 64.384 63.200 0.363 0.000 1.054 191 S HN 0.763 nan 8.310 nan 0.000 0.483 192 L N 3.698 125.132 121.223 0.352 0.000 2.350 192 L HA 0.616 4.954 4.340 -0.003 0.000 0.275 192 L C 0.888 177.771 176.870 0.022 0.000 1.099 192 L CA -0.624 54.367 54.840 0.252 0.000 0.808 192 L CB 1.148 43.288 42.059 0.135 0.000 1.149 192 L HN 0.820 nan 8.230 nan 0.000 0.442 193 A N 5.189 127.807 122.820 -0.337 0.000 2.425 193 A HA 0.276 4.594 4.320 -0.003 0.000 0.242 193 A C -1.352 176.023 177.584 -0.349 0.000 1.077 193 A CA -1.023 50.443 52.037 -0.953 0.000 0.781 193 A CB -0.209 18.333 19.000 -0.762 0.000 1.020 193 A HN 0.664 nan 8.150 nan 0.000 0.494 194 P HA -0.207 nan 4.420 nan 0.000 0.217 194 P C 0.454 177.722 177.300 -0.053 0.000 1.148 194 P CA 1.813 64.855 63.100 -0.097 0.000 0.828 194 P CB -0.100 31.558 31.700 -0.070 0.000 0.783 195 D N -1.192 119.167 120.400 -0.068 0.000 2.328 195 D HA -0.062 4.576 4.640 -0.003 0.000 0.226 195 D C 0.565 176.868 176.300 0.006 0.000 1.066 195 D CA 1.067 55.056 54.000 -0.017 0.000 0.861 195 D CB -1.406 39.389 40.800 -0.009 0.000 0.912 195 D HN 0.220 nan 8.370 nan 0.000 0.521 196 T N -2.393 112.159 114.554 -0.003 0.000 4.242 196 T HA -0.346 4.002 4.350 -0.003 0.000 0.327 196 T C 0.956 175.703 174.700 0.078 0.000 0.837 196 T CA 1.403 63.529 62.100 0.043 0.000 1.949 196 T CB -2.391 66.517 68.868 0.065 0.000 1.943 196 T HN 0.491 nan 8.240 nan 0.000 0.863 197 R N -0.354 120.185 120.500 0.065 0.000 2.334 197 R HA 0.590 4.928 4.340 -0.003 0.000 0.212 197 R C 0.712 177.097 176.300 0.142 0.000 0.897 197 R CA 0.210 56.370 56.100 0.100 0.000 1.056 197 R CB 0.540 30.884 30.300 0.074 0.000 1.046 197 R HN 0.468 nan 8.270 nan 0.000 0.513 198 L N 0.149 121.457 121.223 0.142 0.000 2.415 198 L HA 0.548 4.886 4.340 -0.003 0.000 0.256 198 L C -1.274 175.787 176.870 0.318 0.000 1.010 198 L CA -1.341 53.620 54.840 0.201 0.000 0.826 198 L CB 2.311 44.469 42.059 0.166 0.000 1.405 198 L HN -0.103 nan 8.230 nan 0.000 0.410 199 F N 0.495 120.579 119.950 0.222 0.000 2.668 199 F HA 0.818 5.343 4.527 -0.004 0.000 0.309 199 F C -1.399 174.575 175.800 0.291 0.000 1.117 199 F CA -1.025 57.143 58.000 0.280 0.000 0.951 199 F CB 1.205 40.262 39.000 0.096 0.000 1.323 199 F HN 0.162 nan 8.300 nan 0.000 0.451 200 V N 0.509 120.560 119.914 0.227 0.000 2.715 200 V HA 0.948 5.066 4.120 -0.003 0.000 0.310 200 V C -0.587 175.583 176.094 0.126 0.000 1.054 200 V CA -0.312 61.893 62.300 -0.158 0.000 0.928 200 V CB 0.973 32.306 31.823 -0.815 0.000 1.007 200 V HN 1.335 nan 8.190 nan 0.000 0.437 201 S N 1.600 117.392 115.700 0.154 0.000 2.548 201 S HA 0.933 5.401 4.470 -0.003 0.000 0.286 201 S C -0.190 174.537 174.600 0.212 0.000 1.098 201 S CA -0.139 58.246 58.200 0.309 0.000 0.930 201 S CB 1.641 65.194 63.200 0.589 0.000 1.070 201 S HN 1.793 nan 8.310 nan 0.000 0.480 202 G N 0.016 108.873 108.800 0.095 0.000 2.452 202 G HA2 0.820 4.778 3.960 -0.003 0.000 0.324 202 G HA3 0.820 4.778 3.960 -0.003 0.000 0.324 202 G C -0.651 174.172 174.900 -0.128 0.000 1.214 202 G CA -0.586 44.527 45.100 0.022 0.000 0.947 202 G HN 1.255 nan 8.290 nan 0.000 0.478 203 A N 0.227 122.934 122.820 -0.188 0.000 2.552 203 A HA 0.564 4.882 4.320 -0.003 0.000 0.288 203 A C 0.689 178.225 177.584 -0.081 0.000 1.193 203 A CA -0.369 51.523 52.037 -0.242 0.000 0.713 203 A CB 0.662 19.290 19.000 -0.619 0.000 1.305 203 A HN 0.923 nan 8.150 nan 0.000 0.424 204 C N 0.713 119.986 119.300 -0.046 0.000 2.539 204 C HA 0.054 4.512 4.460 -0.003 0.000 0.271 204 C C 1.266 176.275 174.990 0.031 0.000 1.412 204 C CA 0.932 59.955 59.018 0.007 0.000 1.729 204 C CB -1.778 25.979 27.740 0.029 0.000 1.739 204 C HN 0.837 nan 8.230 nan 0.000 0.570 205 D N 0.288 120.715 120.400 0.044 0.000 2.319 205 D HA 0.252 4.890 4.640 -0.003 0.000 0.230 205 D C 1.179 177.536 176.300 0.095 0.000 1.094 205 D CA 0.718 54.769 54.000 0.084 0.000 0.856 205 D CB -0.406 40.473 40.800 0.132 0.000 0.915 205 D HN 0.290 nan 8.370 nan 0.000 0.517 206 A N -0.502 122.366 122.820 0.081 0.000 2.872 206 A HA -0.111 4.207 4.320 -0.003 0.000 0.273 206 A C 0.615 178.292 177.584 0.156 0.000 1.442 206 A CA 0.931 53.034 52.037 0.109 0.000 0.801 206 A CB -2.369 16.703 19.000 0.119 0.000 1.031 206 A HN 0.935 nan 8.150 nan 0.000 0.582 207 S N -1.665 114.128 115.700 0.155 0.000 2.627 207 S HA 0.958 5.425 4.470 -0.003 0.000 0.283 207 S C -0.363 174.373 174.600 0.226 0.000 1.127 207 S CA 0.184 58.489 58.200 0.174 0.000 0.863 207 S CB 1.996 65.283 63.200 0.145 0.000 1.121 207 S HN 2.095 nan 8.310 nan 0.000 0.479 208 A N 1.373 124.294 122.820 0.169 0.000 2.355 208 A HA 0.872 5.190 4.320 -0.003 0.000 0.324 208 A C -0.763 176.882 177.584 0.102 0.000 1.117 208 A CA -0.863 51.262 52.037 0.147 0.000 0.785 208 A CB 1.196 20.207 19.000 0.019 0.000 1.254 208 A HN 0.817 nan 8.150 nan 0.000 0.453 209 K N 0.636 121.006 120.400 -0.051 0.000 2.422 209 K HA 0.531 4.849 4.320 -0.003 0.000 0.251 209 K C -1.629 174.611 176.600 -0.599 0.000 0.933 209 K CA -0.712 55.316 56.287 -0.431 0.000 0.798 209 K CB 2.505 34.462 32.500 -0.905 0.000 1.238 209 K HN 0.518 nan 8.250 nan 0.000 0.428 210 L N 2.509 123.389 121.223 -0.572 0.000 2.307 210 L HA 0.543 4.880 4.340 -0.003 0.000 0.282 210 L C -1.788 174.651 176.870 -0.718 0.000 1.051 210 L CA 0.071 54.642 54.840 -0.448 0.000 0.804 210 L CB 0.428 42.445 42.059 -0.070 0.000 1.197 210 L HN 0.544 nan 8.230 nan 0.000 0.431 211 W N 3.396 124.399 121.300 -0.496 0.000 2.819 211 W HA 0.395 5.053 4.660 -0.004 0.000 0.337 211 W C -0.616 175.788 176.519 -0.192 0.000 1.077 211 W CA -0.643 56.419 57.345 -0.471 0.000 1.226 211 W CB 1.157 29.955 29.460 -1.104 0.000 1.419 211 W HN 0.423 nan 8.180 nan 0.000 0.502 212 D N 1.734 122.299 120.400 0.275 0.000 2.277 212 D HA 0.094 4.732 4.640 -0.003 0.000 0.249 212 D C 1.054 177.615 176.300 0.436 0.000 1.134 212 D CA -0.066 54.097 54.000 0.272 0.000 0.863 212 D CB 2.156 43.082 40.800 0.209 0.000 1.143 212 D HN 0.358 nan 8.370 nan 0.000 0.458 213 V N 3.556 123.703 119.914 0.389 0.000 2.548 213 V HA -0.122 3.996 4.120 -0.003 0.000 0.249 213 V C 2.108 178.402 176.094 0.332 0.000 1.055 213 V CA 1.599 64.173 62.300 0.457 0.000 1.065 213 V CB -0.567 31.453 31.823 0.327 0.000 0.681 213 V HN 0.630 nan 8.190 nan 0.000 0.462 214 R N 0.852 121.486 120.500 0.224 0.000 2.100 214 R HA 0.047 4.384 4.340 -0.003 0.000 0.220 214 R C 1.973 178.345 176.300 0.120 0.000 1.091 214 R CA 1.471 57.657 56.100 0.143 0.000 0.986 214 R CB -0.473 29.891 30.300 0.107 0.000 0.888 214 R HN 0.498 nan 8.270 nan 0.000 0.444 215 E N 0.438 120.727 120.200 0.149 0.000 2.479 215 E HA 0.139 4.487 4.350 -0.003 0.000 0.193 215 E C 0.733 177.414 176.600 0.135 0.000 1.049 215 E CA 0.578 57.047 56.400 0.115 0.000 0.870 215 E CB 0.255 30.018 29.700 0.105 0.000 0.944 215 E HN 0.561 nan 8.360 nan 0.000 0.492 216 G N 1.551 110.481 108.800 0.216 0.000 2.280 216 G HA2 -0.327 3.631 3.960 -0.003 0.000 0.282 216 G HA3 -0.327 3.631 3.960 -0.003 0.000 0.282 216 G C 0.455 175.538 174.900 0.306 0.000 1.000 216 G CA 1.340 46.545 45.100 0.175 0.000 0.751 216 G HN 0.357 nan 8.290 nan 0.000 0.515 217 M N -1.057 118.759 119.600 0.359 0.000 2.705 217 M HA 0.694 5.172 4.480 -0.003 0.000 0.311 217 M C 0.244 176.745 176.300 0.336 0.000 1.214 217 M CA -2.023 53.475 55.300 0.329 0.000 0.920 217 M CB 0.933 33.618 32.600 0.142 0.000 1.687 217 M HN 0.391 nan 8.290 nan 0.000 0.481 218 C N 2.797 122.144 119.300 0.079 0.000 2.394 218 C HA 0.453 4.910 4.460 -0.003 0.000 0.362 218 C C 1.667 176.477 174.990 -0.300 0.000 1.268 218 C CA -0.305 58.442 59.018 -0.452 0.000 1.828 218 C CB -0.163 27.081 27.740 -0.827 0.000 2.442 218 C HN 1.033 nan 8.230 nan 0.000 0.549 219 R N 2.181 122.503 120.500 -0.298 0.000 2.057 219 R HA 0.102 4.440 4.340 -0.003 0.000 0.224 219 R C 0.350 176.490 176.300 -0.267 0.000 1.136 219 R CA 0.946 56.929 56.100 -0.194 0.000 0.968 219 R CB 0.055 30.289 30.300 -0.111 0.000 0.863 219 R HN 0.739 nan 8.270 nan 0.000 0.433 220 Q N -0.397 119.180 119.800 -0.371 0.000 2.421 220 Q HA 0.364 4.702 4.340 -0.003 0.000 0.280 220 Q C -1.416 174.192 176.000 -0.654 0.000 1.085 220 Q CA -0.565 54.934 55.803 -0.506 0.000 0.807 220 Q CB 2.962 31.366 28.738 -0.558 0.000 1.405 220 Q HN -0.091 nan 8.270 nan 0.000 0.419 221 T N 1.521 115.653 114.554 -0.704 0.000 2.812 221 T HA 0.590 4.937 4.350 -0.003 0.000 0.282 221 T C -1.186 173.132 174.700 -0.637 0.000 0.990 221 T CA -0.467 61.307 62.100 -0.544 0.000 0.960 221 T CB 0.350 69.006 68.868 -0.354 0.000 0.948 221 T HN 0.253 nan 8.240 nan 0.000 0.438 222 F N 2.522 122.352 119.950 -0.200 0.000 2.427 222 F HA 0.570 5.095 4.527 -0.003 0.000 0.346 222 F C 1.160 176.847 175.800 -0.189 0.000 1.120 222 F CA -0.844 57.010 58.000 -0.244 0.000 1.033 222 F CB 1.583 40.239 39.000 -0.574 0.000 1.126 222 F HN 0.527 nan 8.300 nan 0.000 0.462 223 T N -1.328 113.291 114.554 0.109 0.000 2.940 223 T HA 0.844 5.191 4.350 -0.003 0.000 0.288 223 T C 0.438 175.286 174.700 0.246 0.000 1.045 223 T CA -0.176 62.010 62.100 0.142 0.000 1.018 223 T CB 1.949 70.867 68.868 0.084 0.000 1.151 223 T HN 0.881 nan 8.240 nan 0.000 0.529 224 G N -0.464 108.453 108.800 0.196 0.000 3.611 224 G HA2 -0.031 3.927 3.960 -0.003 0.000 0.217 224 G HA3 -0.031 3.927 3.960 -0.003 0.000 0.217 224 G C 0.038 174.984 174.900 0.075 0.000 1.023 224 G CA -0.529 44.648 45.100 0.129 0.000 0.887 224 G HN 0.896 nan 8.290 nan 0.000 0.420 225 H N 0.965 120.139 119.070 0.174 0.000 2.771 225 H HA 0.355 4.909 4.556 -0.003 0.000 0.364 225 H C 1.208 176.584 175.328 0.079 0.000 1.133 225 H CA 0.689 56.808 56.048 0.118 0.000 1.423 225 H CB 1.659 31.500 29.762 0.130 0.000 1.425 225 H HN 0.225 nan 8.280 nan 0.000 0.606 226 E N 0.781 121.111 120.200 0.216 0.000 2.140 226 E HA 0.043 4.391 4.350 -0.003 0.000 0.191 226 E C 0.206 176.869 176.600 0.104 0.000 0.973 226 E CA 0.530 57.005 56.400 0.125 0.000 0.829 226 E CB 0.478 30.234 29.700 0.093 0.000 0.781 226 E HN 0.395 nan 8.360 nan 0.000 0.466 227 S N 0.004 115.764 115.700 0.099 0.000 2.874 227 S HA 0.321 4.789 4.470 -0.003 0.000 0.318 227 S C -0.964 173.649 174.600 0.022 0.000 1.109 227 S CA -0.984 57.248 58.200 0.052 0.000 0.878 227 S CB 0.633 63.852 63.200 0.033 0.000 1.307 227 S HN -0.042 nan 8.310 nan 0.000 0.592 228 D N 1.250 121.652 120.400 0.003 0.000 2.525 228 D HA 0.142 4.780 4.640 -0.003 0.000 0.235 228 D C -0.444 175.804 176.300 -0.088 0.000 1.137 228 D CA 0.651 54.639 54.000 -0.019 0.000 0.868 228 D CB 0.045 40.844 40.800 -0.002 0.000 1.180 228 D HN 0.287 nan 8.370 nan 0.000 0.465 229 I N 2.964 123.476 120.570 -0.096 0.000 2.297 229 I HA 0.037 4.205 4.170 -0.003 0.000 0.291 229 I C 1.073 177.146 176.117 -0.074 0.000 1.033 229 I CA -0.407 60.801 61.300 -0.152 0.000 1.253 229 I CB 0.588 38.535 38.000 -0.089 0.000 1.396 229 I HN 0.157 nan 8.210 nan 0.000 0.476 230 N N 5.023 123.677 118.700 -0.076 0.000 2.392 230 N HA 0.176 4.914 4.740 -0.003 0.000 0.177 230 N C 0.193 175.697 175.510 -0.011 0.000 1.066 230 N CA 0.206 53.238 53.050 -0.031 0.000 0.895 230 N CB 0.762 39.227 38.487 -0.036 0.000 0.988 230 N HN 0.620 nan 8.380 nan 0.000 0.457 231 A N 0.207 123.015 122.820 -0.019 0.000 2.539 231 A HA 0.786 5.104 4.320 -0.003 0.000 0.296 231 A C -1.282 176.332 177.584 0.049 0.000 1.073 231 A CA -0.530 51.517 52.037 0.015 0.000 0.700 231 A CB 1.813 20.809 19.000 -0.007 0.000 1.296 231 A HN 0.074 nan 8.150 nan 0.000 0.405 232 I N -0.181 120.441 120.570 0.087 0.000 2.842 232 I HA 0.636 4.804 4.170 -0.003 0.000 0.297 232 I C -1.691 174.526 176.117 0.167 0.000 1.380 232 I CA -0.333 61.050 61.300 0.139 0.000 1.018 232 I CB 2.063 40.130 38.000 0.113 0.000 1.311 232 I HN 1.022 nan 8.210 nan 0.000 0.439 233 C N 5.968 125.410 119.300 0.236 0.000 3.006 233 C HA 0.524 4.982 4.460 -0.003 0.000 0.359 233 C C -1.073 174.192 174.990 0.458 0.000 1.103 233 C CA -0.649 58.553 59.018 0.306 0.000 1.286 233 C CB 0.932 28.813 27.740 0.235 0.000 1.694 233 C HN 0.656 nan 8.230 nan 0.000 0.511 234 F N 3.827 124.010 119.950 0.389 0.000 2.471 234 F HA 0.446 4.971 4.527 -0.004 0.000 0.353 234 F C 0.177 176.217 175.800 0.400 0.000 1.113 234 F CA 0.214 58.457 58.000 0.405 0.000 1.262 234 F CB 0.593 39.751 39.000 0.263 0.000 1.146 234 F HN 0.639 nan 8.300 nan 0.000 0.578 235 F N 6.704 126.910 119.950 0.426 0.000 2.399 235 F HA 0.306 4.831 4.527 -0.004 0.000 0.342 235 F C -1.522 174.323 175.800 0.075 0.000 1.106 235 F CA -2.249 55.699 58.000 -0.088 0.000 1.196 235 F CB 0.897 39.700 39.000 -0.329 0.000 1.163 235 F HN 0.367 nan 8.300 nan 0.000 0.547 236 P HA -0.275 nan 4.420 nan 0.000 0.218 236 P C 0.475 177.725 177.300 -0.084 0.000 1.150 236 P CA 1.815 64.680 63.100 -0.391 0.000 0.841 236 P CB -0.084 31.242 31.700 -0.625 0.000 0.784 237 N N -1.497 117.287 118.700 0.139 0.000 2.314 237 N HA 0.069 4.807 4.740 -0.003 0.000 0.200 237 N C 1.144 176.786 175.510 0.219 0.000 1.135 237 N CA 0.606 53.782 53.050 0.210 0.000 0.835 237 N CB -1.161 37.491 38.487 0.275 0.000 0.989 237 N HN 0.129 nan 8.380 nan 0.000 0.478 238 G N 0.539 109.497 108.800 0.263 0.000 2.200 238 G HA2 -0.384 3.574 3.960 -0.003 0.000 0.267 238 G HA3 -0.384 3.574 3.960 -0.003 0.000 0.267 238 G C 0.509 175.655 174.900 0.410 0.000 0.993 238 G CA 0.781 46.032 45.100 0.253 0.000 0.701 238 G HN 0.630 nan 8.290 nan 0.000 0.524 239 N N -0.094 118.828 118.700 0.369 0.000 2.205 239 N HA 0.530 5.268 4.740 -0.003 0.000 0.201 239 N C 0.672 176.320 175.510 0.230 0.000 1.128 239 N CA 0.367 53.576 53.050 0.265 0.000 0.867 239 N CB 0.451 39.023 38.487 0.142 0.000 0.996 239 N HN 0.746 nan 8.380 nan 0.000 0.503 240 A N 0.572 123.566 122.820 0.289 0.000 2.557 240 A HA 0.735 5.053 4.320 -0.003 0.000 0.292 240 A C -1.892 175.811 177.584 0.199 0.000 1.139 240 A CA -0.680 51.411 52.037 0.089 0.000 0.665 240 A CB 0.862 19.768 19.000 -0.157 0.000 1.285 240 A HN 0.145 nan 8.150 nan 0.000 0.433 241 F N -2.914 117.030 119.950 -0.010 0.000 2.713 241 F HA 0.880 5.405 4.527 -0.003 0.000 0.311 241 F C -0.386 175.566 175.800 0.253 0.000 1.141 241 F CA -0.688 57.350 58.000 0.064 0.000 0.939 241 F CB 1.077 39.821 39.000 -0.427 0.000 1.325 241 F HN 1.203 nan 8.300 nan 0.000 0.453 242 A N 0.810 123.879 122.820 0.415 0.000 2.356 242 A HA 0.910 5.228 4.320 -0.003 0.000 0.323 242 A C -0.564 177.191 177.584 0.286 0.000 1.119 242 A CA -0.254 51.916 52.037 0.222 0.000 0.790 242 A CB 1.243 20.214 19.000 -0.048 0.000 1.273 242 A HN 1.271 nan 8.150 nan 0.000 0.452 243 T N -1.338 113.393 114.554 0.295 0.000 2.907 243 T HA 0.791 5.139 4.350 -0.003 0.000 0.292 243 T C -0.093 174.708 174.700 0.169 0.000 1.043 243 T CA -0.197 62.084 62.100 0.301 0.000 1.003 243 T CB 1.878 71.059 68.868 0.521 0.000 1.084 243 T HN 1.484 nan 8.240 nan 0.000 0.483 244 G N 0.020 108.827 108.800 0.013 0.000 2.590 244 G HA2 0.592 4.550 3.960 -0.003 0.000 0.310 244 G HA3 0.592 4.550 3.960 -0.003 0.000 0.310 244 G C -0.966 173.809 174.900 -0.209 0.000 1.347 244 G CA -0.655 44.393 45.100 -0.087 0.000 0.963 244 G HN 0.933 nan 8.290 nan 0.000 0.494 245 S N 0.446 115.996 115.700 -0.251 0.000 2.667 245 S HA 0.422 4.890 4.470 -0.003 0.000 0.292 245 S C 0.154 174.678 174.600 -0.125 0.000 1.126 245 S CA -0.577 57.452 58.200 -0.286 0.000 0.881 245 S CB 1.944 64.771 63.200 -0.622 0.000 1.132 245 S HN 0.326 nan 8.310 nan 0.000 0.492 246 D N 1.271 121.621 120.400 -0.084 0.000 2.351 246 D HA -0.030 4.608 4.640 -0.003 0.000 0.216 246 D C 0.871 177.178 176.300 0.012 0.000 0.968 246 D CA 0.997 54.981 54.000 -0.026 0.000 0.899 246 D CB -0.178 40.618 40.800 -0.007 0.000 0.907 246 D HN 0.742 nan 8.370 nan 0.000 0.514 247 D N -0.489 119.928 120.400 0.028 0.000 2.332 247 D HA 0.137 4.775 4.640 -0.003 0.000 0.244 247 D C 0.982 177.334 176.300 0.088 0.000 1.136 247 D CA 0.608 54.652 54.000 0.073 0.000 0.884 247 D CB -0.306 40.566 40.800 0.120 0.000 0.906 247 D HN 0.024 nan 8.370 nan 0.000 0.520 248 A N -1.037 121.834 122.820 0.085 0.000 2.979 248 A HA -0.162 4.156 4.320 -0.003 0.000 0.260 248 A C 0.824 178.511 177.584 0.171 0.000 1.282 248 A CA 1.470 53.594 52.037 0.144 0.000 0.971 248 A CB -2.706 16.378 19.000 0.140 0.000 1.124 248 A HN 0.865 nan 8.150 nan 0.000 0.826 249 T N -3.191 111.440 114.554 0.127 0.000 2.916 249 T HA 0.689 5.037 4.350 -0.003 0.000 0.292 249 T C -0.212 174.571 174.700 0.140 0.000 1.055 249 T CA -0.265 61.897 62.100 0.103 0.000 1.009 249 T CB 2.200 71.108 68.868 0.065 0.000 1.118 249 T HN 0.961 nan 8.240 nan 0.000 0.497 250 C N 1.266 120.598 119.300 0.053 0.000 2.562 250 C HA 0.886 5.344 4.460 -0.003 0.000 0.332 250 C C 0.160 175.228 174.990 0.131 0.000 1.201 250 C CA -0.841 58.237 59.018 0.100 0.000 1.803 250 C CB 1.215 28.912 27.740 -0.072 0.000 2.328 250 C HN 0.985 nan 8.230 nan 0.000 0.500 251 R N 0.744 121.333 120.500 0.149 0.000 2.740 251 R HA 0.695 5.032 4.340 -0.003 0.000 0.273 251 R C -1.748 174.496 176.300 -0.094 0.000 0.998 251 R CA -0.814 55.209 56.100 -0.129 0.000 0.900 251 R CB 1.831 31.840 30.300 -0.486 0.000 1.223 251 R HN 0.515 nan 8.270 nan 0.000 0.466 252 L N 2.105 123.163 121.223 -0.275 0.000 2.313 252 L HA 0.567 4.905 4.340 -0.003 0.000 0.283 252 L C -1.650 174.843 176.870 -0.628 0.000 1.013 252 L CA -0.086 54.630 54.840 -0.207 0.000 0.816 252 L CB 0.866 42.946 42.059 0.035 0.000 1.236 252 L HN 0.446 nan 8.230 nan 0.000 0.419 253 F N 2.710 122.288 119.950 -0.620 0.000 2.495 253 F HA 0.425 4.951 4.527 -0.003 0.000 0.327 253 F C -0.087 175.320 175.800 -0.656 0.000 1.103 253 F CA -0.598 56.955 58.000 -0.745 0.000 0.949 253 F CB 1.849 40.064 39.000 -1.308 0.000 1.142 253 F HN 0.497 nan 8.300 nan 0.000 0.457 254 D N 2.279 122.595 120.400 -0.141 0.000 2.192 254 D HA 0.409 5.047 4.640 -0.003 0.000 0.246 254 D C 0.795 177.171 176.300 0.127 0.000 1.042 254 D CA -0.347 53.621 54.000 -0.053 0.000 0.847 254 D CB 1.258 42.037 40.800 -0.036 0.000 1.186 254 D HN 0.446 nan 8.370 nan 0.000 0.461 255 L N 2.842 124.172 121.223 0.177 0.000 1.988 255 L HA -0.086 4.251 4.340 -0.003 0.000 0.207 255 L C 2.289 179.316 176.870 0.261 0.000 1.071 255 L CA 0.925 55.967 54.840 0.337 0.000 0.744 255 L CB -0.326 41.926 42.059 0.322 0.000 0.893 255 L HN 0.464 nan 8.230 nan 0.000 0.433 256 R N 0.258 120.856 120.500 0.163 0.000 2.105 256 R HA -0.129 4.208 4.340 -0.003 0.000 0.239 256 R C 2.207 178.563 176.300 0.093 0.000 1.135 256 R CA 1.500 57.666 56.100 0.111 0.000 0.967 256 R CB -0.552 29.795 30.300 0.077 0.000 0.861 256 R HN 0.373 nan 8.270 nan 0.000 0.442 257 A N 0.309 123.186 122.820 0.096 0.000 2.208 257 A HA -0.017 4.301 4.320 -0.003 0.000 0.209 257 A C 0.405 178.057 177.584 0.113 0.000 1.161 257 A CA 0.673 52.755 52.037 0.075 0.000 0.782 257 A CB -0.063 18.963 19.000 0.044 0.000 0.816 257 A HN 0.401 nan 8.150 nan 0.000 0.477 258 D N -1.073 119.449 120.400 0.203 0.000 2.772 258 D HA -0.183 4.454 4.640 -0.003 0.000 0.233 258 D C 0.187 176.663 176.300 0.293 0.000 1.143 258 D CA 1.610 55.754 54.000 0.240 0.000 0.700 258 D CB -1.282 39.533 40.800 0.025 0.000 1.076 258 D HN 0.861 nan 8.370 nan 0.000 0.430 259 Q N -1.637 118.391 119.800 0.379 0.000 2.738 259 Q HA 0.355 4.693 4.340 -0.003 0.000 0.301 259 Q C -0.998 175.150 176.000 0.248 0.000 0.901 259 Q CA -1.262 54.756 55.803 0.358 0.000 0.756 259 Q CB 0.531 29.358 28.738 0.149 0.000 1.463 259 Q HN 0.260 nan 8.270 nan 0.000 0.432 260 E N 0.784 121.000 120.200 0.027 0.000 2.366 260 E HA 0.264 4.612 4.350 -0.003 0.000 0.266 260 E C -0.056 176.339 176.600 -0.341 0.000 1.051 260 E CA -0.484 55.592 56.400 -0.541 0.000 0.884 260 E CB 0.925 29.994 29.700 -1.051 0.000 1.006 260 E HN 0.600 nan 8.360 nan 0.000 0.417 261 L N 1.437 122.433 121.223 -0.378 0.000 2.556 261 L HA 0.356 4.694 4.340 -0.003 0.000 0.226 261 L C 0.668 177.358 176.870 -0.300 0.000 1.089 261 L CA 0.079 54.762 54.840 -0.262 0.000 0.864 261 L CB 0.220 42.152 42.059 -0.211 0.000 1.067 261 L HN 0.697 nan 8.230 nan 0.000 0.477 262 M N -0.922 118.424 119.600 -0.424 0.000 2.569 262 M HA 0.264 4.742 4.480 -0.003 0.000 0.287 262 M C -1.692 174.165 176.300 -0.738 0.000 1.130 262 M CA -0.153 54.828 55.300 -0.532 0.000 0.885 262 M CB 2.335 34.612 32.600 -0.538 0.000 1.759 262 M HN -0.278 nan 8.290 nan 0.000 0.515 263 T N 2.937 117.049 114.554 -0.737 0.000 2.823 263 T HA 0.631 4.979 4.350 -0.003 0.000 0.279 263 T C -1.719 172.469 174.700 -0.854 0.000 0.998 263 T CA -0.169 61.536 62.100 -0.658 0.000 0.994 263 T CB 0.657 69.288 68.868 -0.395 0.000 0.960 263 T HN 0.422 nan 8.240 nan 0.000 0.448 264 Y N 2.228 122.251 120.300 -0.461 0.000 2.356 264 Y HA 0.573 5.121 4.550 -0.004 0.000 0.334 264 Y C 0.809 176.157 175.900 -0.920 0.000 0.958 264 Y CA -0.684 56.893 58.100 -0.871 0.000 1.196 264 Y CB 1.081 38.761 38.460 -1.299 0.000 1.137 264 Y HN 0.793 nan 8.280 nan 0.000 0.485 265 S N 1.121 116.540 115.700 -0.468 0.000 2.727 265 S HA 0.758 5.225 4.470 -0.003 0.000 0.278 265 S C -1.944 172.908 174.600 0.420 0.000 1.186 265 S CA -0.827 57.380 58.200 0.012 0.000 0.836 265 S CB 2.722 65.936 63.200 0.024 0.000 1.186 265 S HN 0.656 nan 8.310 nan 0.000 0.499 266 H N -0.722 118.509 119.070 0.268 0.000 3.129 266 H HA 0.396 4.950 4.556 -0.003 0.000 0.342 266 H C -0.645 174.751 175.328 0.114 0.000 1.092 266 H CA -0.496 55.675 56.048 0.206 0.000 1.310 266 H CB 1.344 31.244 29.762 0.230 0.000 1.932 266 H HN 0.612 nan 8.280 nan 0.000 0.507 267 D N 2.102 122.289 120.400 -0.354 0.000 2.228 267 D HA -0.160 4.478 4.640 -0.003 0.000 0.203 267 D C 0.685 176.773 176.300 -0.353 0.000 0.988 267 D CA 1.768 55.586 54.000 -0.304 0.000 0.864 267 D CB 0.137 40.792 40.800 -0.242 0.000 0.928 267 D HN 0.623 nan 8.370 nan 0.000 0.469 268 N N -0.577 117.736 118.700 -0.646 0.000 2.412 268 N HA 0.139 4.877 4.740 -0.003 0.000 0.184 268 N C -0.188 175.261 175.510 -0.102 0.000 1.101 268 N CA 0.046 52.926 53.050 -0.283 0.000 0.881 268 N CB 0.607 38.984 38.487 -0.182 0.000 0.969 268 N HN 0.152 nan 8.380 nan 0.000 0.459 269 I N 2.111 122.658 120.570 -0.038 0.000 2.306 269 I HA 0.169 4.337 4.170 -0.003 0.000 0.288 269 I C 0.719 176.879 176.117 0.072 0.000 1.036 269 I CA -0.195 61.130 61.300 0.042 0.000 1.221 269 I CB 0.729 38.806 38.000 0.128 0.000 1.385 269 I HN 0.159 nan 8.210 nan 0.000 0.472 270 I N 2.803 123.402 120.570 0.047 0.000 4.181 270 I HA 0.169 4.337 4.170 -0.003 0.000 0.331 270 I C 1.117 177.279 176.117 0.076 0.000 1.312 270 I CA -0.333 60.998 61.300 0.051 0.000 1.146 270 I CB 0.084 38.089 38.000 0.009 0.000 1.074 270 I HN 0.518 nan 8.210 nan 0.000 0.402 271 C N 1.489 120.853 119.300 0.107 0.000 2.480 271 C HA 0.822 5.280 4.460 -0.003 0.000 0.344 271 C C 1.248 176.316 174.990 0.131 0.000 1.380 271 C CA -0.167 58.913 59.018 0.104 0.000 2.386 271 C CB -0.027 27.770 27.740 0.094 0.000 2.210 271 C HN 0.399 nan 8.230 nan 0.000 0.640 272 G N -0.144 108.693 108.800 0.061 0.000 2.476 272 G HA2 0.573 4.531 3.960 -0.003 0.000 0.286 272 G HA3 0.573 4.531 3.960 -0.003 0.000 0.286 272 G C -0.961 173.879 174.900 -0.102 0.000 1.177 272 G CA -0.504 44.594 45.100 -0.003 0.000 0.870 272 G HN 0.683 nan 8.290 nan 0.000 0.528 273 I N -0.059 120.377 120.570 -0.223 0.000 2.428 273 I HA 0.334 4.502 4.170 -0.003 0.000 0.296 273 I C 1.555 177.534 176.117 -0.231 0.000 0.985 273 I CA -0.252 60.791 61.300 -0.429 0.000 1.260 273 I CB 2.142 39.858 38.000 -0.473 0.000 1.389 273 I HN 0.646 nan 8.210 nan 0.000 0.484 274 T N -0.909 113.521 114.554 -0.207 0.000 2.969 274 T HA 0.315 4.663 4.350 -0.003 0.000 0.250 274 T C 0.397 175.058 174.700 -0.065 0.000 1.021 274 T CA 0.398 62.434 62.100 -0.106 0.000 1.003 274 T CB 0.030 68.840 68.868 -0.096 0.000 1.040 274 T HN 0.590 nan 8.240 nan 0.000 0.492 275 S N 0.443 116.092 115.700 -0.085 0.000 2.596 275 S HA 0.783 5.251 4.470 -0.003 0.000 0.270 275 S C -1.165 173.406 174.600 -0.048 0.000 1.155 275 S CA -0.426 57.756 58.200 -0.030 0.000 0.827 275 S CB 1.991 65.199 63.200 0.014 0.000 1.130 275 S HN 1.051 nan 8.310 nan 0.000 0.467 276 V N -2.326 117.578 119.914 -0.017 0.000 3.147 276 V HA 1.011 5.129 4.120 -0.003 0.000 0.306 276 V C -0.570 175.502 176.094 -0.037 0.000 1.209 276 V CA -0.454 61.811 62.300 -0.058 0.000 1.023 276 V CB 1.196 32.954 31.823 -0.109 0.000 1.059 276 V HN 1.392 nan 8.190 nan 0.000 0.435 277 S N 1.258 116.892 115.700 -0.110 0.000 2.556 277 S HA 0.768 5.236 4.470 -0.003 0.000 0.280 277 S C -1.688 172.834 174.600 -0.129 0.000 1.141 277 S CA -0.412 57.763 58.200 -0.042 0.000 0.883 277 S CB 1.120 64.372 63.200 0.087 0.000 1.103 277 S HN 0.753 nan 8.310 nan 0.000 0.453 278 F N 2.906 122.900 119.950 0.074 0.000 2.399 278 F HA 0.546 5.071 4.527 -0.004 0.000 0.328 278 F C 1.332 177.137 175.800 0.008 0.000 1.084 278 F CA -0.188 57.835 58.000 0.038 0.000 1.053 278 F CB 1.623 40.618 39.000 -0.010 0.000 1.209 278 F HN 0.637 nan 8.300 nan 0.000 0.502 279 S N 1.539 117.374 115.700 0.225 0.000 2.624 279 S HA 0.174 4.642 4.470 -0.003 0.000 0.263 279 S C 1.334 175.967 174.600 0.055 0.000 1.287 279 S CA -0.675 57.590 58.200 0.108 0.000 0.990 279 S CB 0.947 64.198 63.200 0.085 0.000 0.950 279 S HN 0.799 nan 8.310 nan 0.000 0.561 280 K N 0.730 121.134 120.400 0.006 0.000 2.052 280 K HA -0.227 4.091 4.320 -0.003 0.000 0.215 280 K C 2.157 178.715 176.600 -0.070 0.000 1.053 280 K CA 2.245 58.510 56.287 -0.036 0.000 0.934 280 K CB -0.820 31.660 32.500 -0.034 0.000 0.717 280 K HN 0.807 nan 8.250 nan 0.000 0.450 281 S N -1.483 114.199 115.700 -0.030 0.000 2.461 281 S HA 0.086 4.554 4.470 -0.003 0.000 0.228 281 S C 1.420 175.998 174.600 -0.037 0.000 1.005 281 S CA 0.833 59.020 58.200 -0.023 0.000 0.942 281 S CB 0.193 63.410 63.200 0.028 0.000 0.776 281 S HN 0.657 nan 8.310 nan 0.000 0.514 282 G N 1.360 110.144 108.800 -0.027 0.000 2.157 282 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.239 282 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.239 282 G C 0.807 175.896 174.900 0.315 0.000 0.982 282 G CA 0.381 45.501 45.100 0.033 0.000 0.650 282 G HN 0.544 nan 8.290 nan 0.000 0.527 283 R N 0.031 120.655 120.500 0.206 0.000 2.092 283 R HA 0.287 4.624 4.340 -0.003 0.000 0.231 283 R C 1.126 177.549 176.300 0.204 0.000 1.119 283 R CA 1.229 57.441 56.100 0.187 0.000 0.970 283 R CB -0.205 30.165 30.300 0.118 0.000 0.864 283 R HN 0.469 nan 8.270 nan 0.000 0.440 284 L N 0.951 122.297 121.223 0.205 0.000 2.334 284 L HA 0.444 4.781 4.340 -0.003 0.000 0.276 284 L C -1.096 175.895 176.870 0.201 0.000 1.014 284 L CA -1.361 53.580 54.840 0.168 0.000 0.815 284 L CB 1.848 43.966 42.059 0.098 0.000 1.268 284 L HN -0.006 nan 8.230 nan 0.000 0.428 285 L N 3.962 125.234 121.223 0.083 0.000 2.316 285 L HA 0.548 4.886 4.340 -0.003 0.000 0.280 285 L C -1.115 175.756 176.870 0.002 0.000 1.006 285 L CA -0.172 54.591 54.840 -0.128 0.000 0.836 285 L CB 1.319 43.124 42.059 -0.422 0.000 1.221 285 L HN 0.348 nan 8.230 nan 0.000 0.418 286 L N 5.276 126.486 121.223 -0.021 0.000 2.309 286 L HA 0.916 5.253 4.340 -0.003 0.000 0.282 286 L C 0.071 176.978 176.870 0.062 0.000 1.036 286 L CA -0.050 54.818 54.840 0.047 0.000 0.806 286 L CB 1.602 43.673 42.059 0.019 0.000 1.220 286 L HN 0.767 nan 8.230 nan 0.000 0.429 287 A N 1.358 124.282 122.820 0.174 0.000 2.475 287 A HA 0.867 5.185 4.320 -0.003 0.000 0.301 287 A C -0.279 177.415 177.584 0.183 0.000 1.059 287 A CA -0.301 51.815 52.037 0.130 0.000 0.710 287 A CB 1.467 20.543 19.000 0.126 0.000 1.288 287 A HN 0.713 nan 8.150 nan 0.000 0.408 288 G N -0.063 108.742 108.800 0.007 0.000 2.367 288 G HA2 0.589 4.547 3.960 -0.003 0.000 0.314 288 G HA3 0.589 4.547 3.960 -0.003 0.000 0.314 288 G C -1.246 173.606 174.900 -0.080 0.000 1.130 288 G CA -0.183 44.958 45.100 0.068 0.000 0.864 288 G HN 0.478 nan 8.290 nan 0.000 0.486 289 Y N -0.400 119.903 120.300 0.006 0.000 2.570 289 Y HA 0.312 4.860 4.550 -0.003 0.000 0.345 289 Y C 0.858 176.742 175.900 -0.027 0.000 1.014 289 Y CA -1.188 56.913 58.100 0.002 0.000 1.063 289 Y CB 2.086 40.564 38.460 0.029 0.000 1.272 289 Y HN 0.468 nan 8.280 nan 0.000 0.477 290 D N 0.080 120.537 120.400 0.095 0.000 2.264 290 D HA -0.131 4.507 4.640 -0.003 0.000 0.208 290 D C 1.061 177.429 176.300 0.114 0.000 0.966 290 D CA 1.406 55.408 54.000 0.004 0.000 0.864 290 D CB -0.208 40.574 40.800 -0.030 0.000 0.933 290 D HN 0.677 nan 8.370 nan 0.000 0.499 291 D N -0.577 119.873 120.400 0.084 0.000 2.352 291 D HA -0.159 4.479 4.640 -0.003 0.000 0.232 291 D C 0.304 176.524 176.300 -0.132 0.000 1.055 291 D CA -0.014 53.894 54.000 -0.153 0.000 0.891 291 D CB -0.292 40.416 40.800 -0.154 0.000 0.897 291 D HN 0.043 nan 8.370 nan 0.000 0.529 292 F N -1.851 118.104 119.950 0.008 0.000 2.255 292 F HA -0.216 4.309 4.527 -0.003 0.000 0.393 292 F C -0.222 175.626 175.800 0.080 0.000 0.566 292 F CA -0.412 57.613 58.000 0.041 0.000 1.777 292 F CB -2.668 36.369 39.000 0.062 0.000 2.402 292 F HN 0.104 nan 8.300 nan 0.000 0.264 293 N N -0.839 117.984 118.700 0.206 0.000 2.471 293 N HA 0.636 5.374 4.740 -0.003 0.000 0.288 293 N C -0.926 174.655 175.510 0.117 0.000 1.220 293 N CA -0.370 52.736 53.050 0.093 0.000 0.893 293 N CB 2.424 40.876 38.487 -0.058 0.000 1.256 293 N HN 0.263 nan 8.380 nan 0.000 0.534 294 C N 1.124 120.425 119.300 0.002 0.000 2.345 294 C HA 0.471 4.929 4.460 -0.003 0.000 0.323 294 C C -1.197 173.734 174.990 -0.098 0.000 1.276 294 C CA -0.776 58.261 59.018 0.032 0.000 1.543 294 C CB -0.716 26.963 27.740 -0.102 0.000 2.211 294 C HN 0.609 nan 8.230 nan 0.000 0.493 295 N N 4.001 122.691 118.700 -0.017 0.000 2.421 295 N HA 0.465 5.203 4.740 -0.003 0.000 0.285 295 N C -0.857 174.493 175.510 -0.265 0.000 1.027 295 N CA -0.206 52.674 53.050 -0.283 0.000 0.918 295 N CB 2.161 40.352 38.487 -0.493 0.000 1.152 295 N HN 0.577 nan 8.380 nan 0.000 0.485 296 V N 2.398 122.072 119.914 -0.399 0.000 2.394 296 V HA 0.391 4.509 4.120 -0.003 0.000 0.282 296 V C -0.538 175.327 176.094 -0.383 0.000 1.031 296 V CA -0.661 61.485 62.300 -0.256 0.000 0.881 296 V CB 0.324 32.037 31.823 -0.183 0.000 0.982 296 V HN 0.541 nan 8.190 nan 0.000 0.451 297 W N 1.609 122.868 121.300 -0.069 0.000 2.627 297 W HA 0.456 5.114 4.660 -0.003 0.000 0.339 297 W C 0.075 176.569 176.519 -0.043 0.000 1.058 297 W CA -0.660 56.649 57.345 -0.061 0.000 1.223 297 W CB 0.952 30.322 29.460 -0.150 0.000 1.389 297 W HN 0.434 nan 8.180 nan 0.000 0.541 298 D N 1.654 122.222 120.400 0.280 0.000 2.336 298 D HA 0.216 4.854 4.640 -0.003 0.000 0.249 298 D C 0.994 177.456 176.300 0.271 0.000 1.213 298 D CA 0.235 54.360 54.000 0.208 0.000 0.870 298 D CB 1.669 42.572 40.800 0.172 0.000 1.076 298 D HN 0.509 nan 8.370 nan 0.000 0.483 299 A N 4.465 127.415 122.820 0.216 0.000 1.933 299 A HA -0.137 4.181 4.320 -0.003 0.000 0.218 299 A C 2.233 180.003 177.584 0.311 0.000 1.175 299 A CA 0.961 53.149 52.037 0.252 0.000 0.628 299 A CB -0.268 18.932 19.000 0.333 0.000 0.814 299 A HN 0.708 nan 8.150 nan 0.000 0.444 300 L N -1.488 119.858 121.223 0.206 0.000 2.209 300 L HA -0.037 4.301 4.340 -0.003 0.000 0.207 300 L C 1.997 178.937 176.870 0.117 0.000 1.094 300 L CA 1.221 56.140 54.840 0.132 0.000 0.790 300 L CB -0.125 41.987 42.059 0.088 0.000 0.932 300 L HN 0.298 nan 8.230 nan 0.000 0.447 301 K N -0.414 120.074 120.400 0.148 0.000 2.358 301 K HA 0.360 4.678 4.320 -0.003 0.000 0.200 301 K C 0.957 177.645 176.600 0.147 0.000 1.030 301 K CA 0.543 56.898 56.287 0.113 0.000 1.097 301 K CB 0.946 33.500 32.500 0.090 0.000 0.862 301 K HN 0.108 nan 8.250 nan 0.000 0.534 302 A N 1.933 124.918 122.820 0.275 0.000 2.847 302 A HA -0.173 4.145 4.320 -0.003 0.000 0.263 302 A C -0.537 177.300 177.584 0.421 0.000 1.391 302 A CA 1.148 53.395 52.037 0.350 0.000 0.866 302 A CB -1.854 17.154 19.000 0.013 0.000 1.057 302 A HN 0.368 nan 8.150 nan 0.000 0.673 303 D N -0.459 120.144 120.400 0.339 0.000 2.210 303 D HA 0.324 4.962 4.640 -0.003 0.000 0.249 303 D C 0.568 176.993 176.300 0.210 0.000 1.062 303 D CA -0.379 53.764 54.000 0.238 0.000 0.891 303 D CB 0.754 41.613 40.800 0.098 0.000 1.186 303 D HN 0.470 nan 8.370 nan 0.000 0.432 304 R N 1.482 121.950 120.500 -0.053 0.000 2.309 304 R HA 0.249 4.587 4.340 -0.003 0.000 0.331 304 R C 0.470 176.568 176.300 -0.337 0.000 1.116 304 R CA -0.234 55.524 56.100 -0.570 0.000 0.970 304 R CB 0.238 30.054 30.300 -0.807 0.000 1.024 304 R HN 0.480 nan 8.270 nan 0.000 0.472 305 A N 3.389 126.050 122.820 -0.265 0.000 2.123 305 A HA 0.247 4.565 4.320 -0.003 0.000 0.214 305 A C 0.792 178.262 177.584 -0.189 0.000 1.152 305 A CA 0.995 52.932 52.037 -0.166 0.000 0.728 305 A CB 0.341 19.290 19.000 -0.084 0.000 0.814 305 A HN 0.794 nan 8.150 nan 0.000 0.464 306 G N -2.658 105.980 108.800 -0.270 0.000 2.495 306 G HA2 0.486 4.444 3.960 -0.003 0.000 0.294 306 G HA3 0.486 4.444 3.960 -0.003 0.000 0.294 306 G C -1.794 172.927 174.900 -0.298 0.000 1.397 306 G CA 0.030 44.989 45.100 -0.235 0.000 0.790 306 G HN 0.504 nan 8.290 nan 0.000 0.486 307 V N -0.070 119.692 119.914 -0.253 0.000 2.971 307 V HA 0.589 4.707 4.120 -0.003 0.000 0.309 307 V C -0.658 175.256 176.094 -0.299 0.000 1.130 307 V CA -0.663 61.473 62.300 -0.274 0.000 0.964 307 V CB 2.059 33.746 31.823 -0.228 0.000 1.029 307 V HN 0.685 nan 8.190 nan 0.000 0.427 308 L N 3.508 124.490 121.223 -0.402 0.000 2.324 308 L HA 0.801 5.139 4.340 -0.003 0.000 0.274 308 L C 0.066 176.680 176.870 -0.426 0.000 1.012 308 L CA -0.417 53.976 54.840 -0.745 0.000 0.859 308 L CB 1.417 42.686 42.059 -1.317 0.000 1.224 308 L HN 0.759 nan 8.230 nan 0.000 0.429 309 A N 1.600 124.331 122.820 -0.149 0.000 2.318 309 A HA 0.855 5.173 4.320 -0.003 0.000 0.324 309 A C 0.657 178.394 177.584 0.254 0.000 1.170 309 A CA 0.279 52.351 52.037 0.059 0.000 0.810 309 A CB 1.457 20.480 19.000 0.038 0.000 1.198 309 A HN 0.850 nan 8.150 nan 0.000 0.484 310 G N 0.690 109.635 108.800 0.241 0.000 4.103 310 G HA2 0.087 4.045 3.960 -0.003 0.000 0.163 310 G HA3 0.087 4.045 3.960 -0.003 0.000 0.163 310 G C 0.102 175.027 174.900 0.041 0.000 0.840 310 G CA -0.315 44.882 45.100 0.162 0.000 0.905 310 G HN 0.697 nan 8.290 nan 0.000 0.377 311 H N 1.369 120.588 119.070 0.248 0.000 2.629 311 H HA 0.340 4.894 4.556 -0.003 0.000 0.357 311 H C -0.191 175.197 175.328 0.099 0.000 1.121 311 H CA 0.204 56.350 56.048 0.163 0.000 1.406 311 H CB 1.615 31.456 29.762 0.131 0.000 1.456 311 H HN 0.081 nan 8.280 nan 0.000 0.579 312 D N 0.870 121.344 120.400 0.124 0.000 2.424 312 D HA 0.071 4.709 4.640 -0.003 0.000 0.220 312 D C 0.257 176.170 176.300 -0.645 0.000 1.150 312 D CA 0.299 54.276 54.000 -0.037 0.000 0.831 312 D CB 0.585 41.426 40.800 0.067 0.000 0.981 312 D HN 0.371 nan 8.370 nan 0.000 0.500 313 N N 0.073 118.220 118.700 -0.922 0.000 3.020 313 N HA 0.186 4.923 4.740 -0.003 0.000 0.248 313 N C -0.790 174.200 175.510 -0.867 0.000 1.480 313 N CA -0.556 51.685 53.050 -1.348 0.000 0.874 313 N CB 1.596 39.817 38.487 -0.443 0.000 1.433 313 N HN -0.241 nan 8.380 nan 0.000 0.530 314 R N 0.241 120.384 120.500 -0.595 0.000 2.587 314 R HA 0.055 4.393 4.340 -0.003 0.000 0.268 314 R C -0.349 175.712 176.300 -0.399 0.000 0.978 314 R CA 0.208 56.045 56.100 -0.439 0.000 1.097 314 R CB 0.152 29.798 30.300 -1.089 0.000 0.917 314 R HN 0.199 nan 8.270 nan 0.000 0.414 315 V N 3.248 123.040 119.914 -0.203 0.000 2.385 315 V HA -0.004 4.114 4.120 -0.003 0.000 0.269 315 V C 1.199 177.175 176.094 -0.196 0.000 1.043 315 V CA 0.319 62.516 62.300 -0.172 0.000 0.906 315 V CB 1.400 33.232 31.823 0.015 0.000 0.995 315 V HN 0.985 nan 8.190 nan 0.000 0.467 316 S N 2.512 118.097 115.700 -0.191 0.000 2.503 316 S HA 0.117 4.585 4.470 -0.003 0.000 0.215 316 S C 0.562 175.156 174.600 -0.010 0.000 1.003 316 S CA 0.199 58.337 58.200 -0.104 0.000 0.910 316 S CB -0.006 63.192 63.200 -0.004 0.000 0.790 316 S HN 0.910 nan 8.310 nan 0.000 0.514 317 C N 0.242 119.540 119.300 -0.004 0.000 3.312 317 C HA 0.917 5.375 4.460 -0.003 0.000 0.332 317 C C -1.537 173.494 174.990 0.068 0.000 1.340 317 C CA -1.345 57.701 59.018 0.046 0.000 1.265 317 C CB 0.714 28.495 27.740 0.069 0.000 1.563 317 C HN 0.730 nan 8.230 nan 0.000 0.471 318 L N -0.500 120.788 121.223 0.108 0.000 2.671 318 L HA 1.099 5.437 4.340 -0.003 0.000 0.259 318 L C -0.497 176.501 176.870 0.214 0.000 1.021 318 L CA -0.101 54.831 54.840 0.153 0.000 0.871 318 L CB 1.314 43.453 42.059 0.133 0.000 1.472 318 L HN 1.786 nan 8.230 nan 0.000 0.410 319 G N 0.034 109.021 108.800 0.311 0.000 2.732 319 G HA2 0.614 4.572 3.960 -0.003 0.000 0.296 319 G HA3 0.614 4.572 3.960 -0.003 0.000 0.296 319 G C -1.982 173.230 174.900 0.520 0.000 1.448 319 G CA -0.642 44.721 45.100 0.439 0.000 0.911 319 G HN 0.646 nan 8.290 nan 0.000 0.528 320 V N 1.655 121.742 119.914 0.289 0.000 2.435 320 V HA 0.577 4.695 4.120 -0.003 0.000 0.290 320 V C 1.032 177.000 176.094 -0.210 0.000 1.030 320 V CA -0.446 61.892 62.300 0.064 0.000 0.881 320 V CB 1.425 33.283 31.823 0.058 0.000 0.983 320 V HN 1.103 nan 8.190 nan 0.000 0.445 321 T N 0.258 114.425 114.554 -0.646 0.000 2.903 321 T HA 0.024 4.372 4.350 -0.003 0.000 0.314 321 T C 0.783 175.283 174.700 -0.335 0.000 1.078 321 T CA -0.294 61.327 62.100 -0.799 0.000 1.114 321 T CB 0.518 68.829 68.868 -0.928 0.000 0.987 321 T HN 0.620 nan 8.240 nan 0.000 0.548 322 D N 1.034 121.286 120.400 -0.247 0.000 2.178 322 D HA -0.089 4.549 4.640 -0.003 0.000 0.201 322 D C 1.674 177.905 176.300 -0.116 0.000 0.980 322 D CA 1.454 55.377 54.000 -0.128 0.000 0.842 322 D CB -0.270 40.475 40.800 -0.092 0.000 0.948 322 D HN 0.891 nan 8.370 nan 0.000 0.472 323 D N -1.072 119.241 120.400 -0.144 0.000 2.349 323 D HA 0.072 4.710 4.640 -0.003 0.000 0.224 323 D C 1.554 177.795 176.300 -0.098 0.000 1.029 323 D CA 0.828 54.767 54.000 -0.102 0.000 0.879 323 D CB -0.364 40.384 40.800 -0.087 0.000 0.906 323 D HN 0.183 nan 8.370 nan 0.000 0.528 324 G N 0.500 109.226 108.800 -0.124 0.000 2.168 324 G HA2 -0.358 3.600 3.960 -0.003 0.000 0.263 324 G HA3 -0.358 3.600 3.960 -0.003 0.000 0.263 324 G C 1.063 175.913 174.900 -0.084 0.000 0.977 324 G CA 0.710 45.755 45.100 -0.092 0.000 0.659 324 G HN 0.287 nan 8.290 nan 0.000 0.533 325 M N -0.161 119.372 119.600 -0.113 0.000 2.419 325 M HA 0.435 4.912 4.480 -0.003 0.000 0.264 325 M C 1.255 177.516 176.300 -0.064 0.000 1.082 325 M CA 1.532 56.783 55.300 -0.082 0.000 1.119 325 M CB -0.755 31.795 32.600 -0.083 0.000 1.398 325 M HN 1.118 nan 8.290 nan 0.000 0.453 326 A N -0.506 122.250 122.820 -0.106 0.000 2.610 326 A HA 0.664 4.982 4.320 -0.003 0.000 0.291 326 A C -1.314 176.306 177.584 0.061 0.000 1.086 326 A CA -0.690 51.349 52.037 0.004 0.000 0.677 326 A CB 1.737 20.768 19.000 0.052 0.000 1.278 326 A HN -0.025 nan 8.150 nan 0.000 0.414 327 V N 0.287 120.353 119.914 0.254 0.000 2.604 327 V HA 0.851 4.969 4.120 -0.003 0.000 0.305 327 V C -0.037 176.395 176.094 0.564 0.000 1.043 327 V CA 0.146 62.660 62.300 0.357 0.000 0.888 327 V CB 1.478 33.435 31.823 0.223 0.000 0.995 327 V HN 2.043 nan 8.190 nan 0.000 0.429 328 A N 4.172 127.370 122.820 0.629 0.000 2.350 328 A HA 0.933 5.251 4.320 -0.003 0.000 0.324 328 A C -0.086 177.706 177.584 0.348 0.000 1.118 328 A CA -0.146 52.159 52.037 0.447 0.000 0.783 328 A CB 1.647 20.720 19.000 0.121 0.000 1.236 328 A HN 1.253 nan 8.150 nan 0.000 0.457 329 T N -0.517 114.267 114.554 0.383 0.000 2.876 329 T HA 0.754 5.102 4.350 -0.003 0.000 0.289 329 T C 0.028 174.844 174.700 0.194 0.000 1.014 329 T CA -0.139 62.160 62.100 0.332 0.000 0.986 329 T CB 1.750 70.946 68.868 0.547 0.000 1.021 329 T HN 1.266 nan 8.240 nan 0.000 0.458 330 G N 0.249 109.060 108.800 0.019 0.000 2.420 330 G HA2 0.626 4.584 3.960 -0.003 0.000 0.331 330 G HA3 0.626 4.584 3.960 -0.003 0.000 0.331 330 G C -1.004 173.735 174.900 -0.269 0.000 1.168 330 G CA -0.751 44.298 45.100 -0.085 0.000 0.936 330 G HN 0.931 nan 8.290 nan 0.000 0.479 331 S N -0.113 115.388 115.700 -0.332 0.000 2.618 331 S HA 0.422 4.890 4.470 -0.003 0.000 0.277 331 S C -0.238 174.275 174.600 -0.144 0.000 1.138 331 S CA -0.681 57.295 58.200 -0.374 0.000 0.844 331 S CB 0.888 63.625 63.200 -0.772 0.000 1.127 331 S HN 0.504 nan 8.310 nan 0.000 0.474 332 W N 1.896 122.970 121.300 -0.376 0.000 2.611 332 W HA 0.068 4.726 4.660 -0.004 0.000 0.251 332 W C 1.456 177.771 176.519 -0.340 0.000 1.265 332 W CA 0.837 57.951 57.345 -0.385 0.000 1.295 332 W CB -0.714 28.553 29.460 -0.321 0.000 1.129 332 W HN 0.862 nan 8.180 nan 0.000 0.630 333 D N -0.797 119.537 120.400 -0.110 0.000 2.336 333 D HA -0.059 4.579 4.640 -0.003 0.000 0.229 333 D C 1.304 177.313 176.300 -0.484 0.000 1.061 333 D CA 1.119 55.010 54.000 -0.182 0.000 0.875 333 D CB -0.556 40.229 40.800 -0.024 0.000 0.904 333 D HN 0.066 nan 8.370 nan 0.000 0.525 334 S N -2.808 112.639 115.700 -0.422 0.000 2.765 334 S HA -0.197 4.271 4.470 -0.003 0.000 0.266 334 S C -0.263 174.061 174.600 -0.461 0.000 1.302 334 S CA 0.338 58.238 58.200 -0.499 0.000 1.274 334 S CB -2.709 60.142 63.200 -0.582 0.000 1.559 334 S HN 0.232 nan 8.310 nan 0.000 0.658 335 F N 0.895 120.887 119.950 0.070 0.000 2.556 335 F HA 0.872 5.397 4.527 -0.003 0.000 0.327 335 F C 0.300 176.148 175.800 0.080 0.000 1.059 335 F CA -1.346 56.707 58.000 0.089 0.000 0.953 335 F CB 1.240 40.307 39.000 0.111 0.000 1.227 335 F HN 0.170 nan 8.300 nan 0.000 0.478 336 L N 1.715 123.062 121.223 0.207 0.000 2.362 336 L HA 0.600 4.938 4.340 -0.003 0.000 0.271 336 L C -0.774 176.114 176.870 0.029 0.000 1.002 336 L CA -0.558 54.323 54.840 0.068 0.000 0.818 336 L CB 2.129 44.059 42.059 -0.215 0.000 1.298 336 L HN 0.529 nan 8.230 nan 0.000 0.420 337 K N 2.767 123.233 120.400 0.109 0.000 2.371 337 K HA 0.669 4.987 4.320 -0.003 0.000 0.251 337 K C -1.492 175.033 176.600 -0.125 0.000 0.934 337 K CA -0.703 55.484 56.287 -0.167 0.000 0.798 337 K CB 2.594 34.830 32.500 -0.439 0.000 1.204 337 K HN 0.243 nan 8.250 nan 0.000 0.427 338 I N 2.052 122.472 120.570 -0.250 0.000 2.354 338 I HA 0.341 4.509 4.170 -0.003 0.000 0.292 338 I C -1.206 174.820 176.117 -0.152 0.000 0.989 338 I CA -0.233 61.072 61.300 0.008 0.000 1.188 338 I CB 0.673 38.744 38.000 0.119 0.000 1.342 338 I HN 0.416 nan 8.210 nan 0.000 0.457 339 W N 5.291 126.639 121.300 0.082 0.000 2.632 339 W HA 0.635 5.293 4.660 -0.004 0.000 0.328 339 W C 0.054 176.593 176.519 0.033 0.000 1.044 339 W CA -0.373 56.996 57.345 0.039 0.000 1.225 339 W CB 1.093 30.574 29.460 0.037 0.000 1.396 339 W HN 0.386 nan 8.180 nan 0.000 0.499 340 N N 0.000 118.841 118.700 0.235 0.000 1.763 340 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 340 N CA 0.000 53.124 53.050 0.124 0.000 0.885 340 N CB 0.000 38.519 38.487 0.054 0.000 1.341 340 N HN 0.000 nan 8.380 nan 0.000 0.667