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 2wmn_1_A DATA FIRST_RESID 5 DATA SEQUENCE STPELRKTWL DSMARIHVKN GDLSEAAMCY VHVTALVAEY LTRKGVFRQG DATA SEQUENCE CTAFRVITPN IDEEAXXXXX XXXXXXHFNE DVLMELLEQC ADGLWKAERY DATA SEQUENCE ELIADIYKLI IPIYEKRRDF ERLAHLYDTL HRAYSKVTEV MHSGRRLLGT DATA SEQUENCE YFRVAFFGQG FFEDEDGKEY IYKEPKLTPL SEISQRLLKL YSDKFGSENV DATA SEQUENCE KMIQDSGKVN PKDLDSKYAY IQVTHVIPFF DEKELQERKT EFERSHNIRR DATA SEQUENCE FMFEMPFTQX XXRQGGVEEQ CKRRTILTAI HCFPYVKKRI PVMYQHHTDL DATA SEQUENCE NPIEVAIDEM SKKVAELRQL CSSAEVDMIK LQLKLQGSVS VQVNAGPLAY DATA SEQUENCE ARAFLDDXXX XXXPDNKVKL LKEVFRQFVE ACGQALAVNE RLIKEDQLEY DATA SEQUENCE QEEMKANYRE MAKELSEIMH EQL 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.587 174.600 -0.022 0.000 1.055 5 S CA 0.000 58.169 58.200 -0.051 0.000 1.107 5 S CB 0.000 63.131 63.200 -0.115 0.000 0.593 6 T N -0.133 114.423 114.554 0.004 0.000 2.746 6 T HA 0.015 4.364 4.350 -0.002 0.000 0.267 6 T C -0.827 173.899 174.700 0.043 0.000 1.039 6 T CA 2.218 64.330 62.100 0.020 0.000 1.142 6 T CB -1.572 67.309 68.868 0.022 0.000 0.866 6 T HN 0.397 nan 8.240 nan 0.000 0.444 7 P HA 0.013 nan 4.420 nan 0.000 0.217 7 P C 1.786 179.178 177.300 0.153 0.000 1.148 7 P CA 2.069 65.246 63.100 0.127 0.000 0.828 7 P CB -0.453 31.356 31.700 0.182 0.000 0.783 8 E N -0.226 119.998 120.200 0.039 0.000 2.152 8 E HA -0.092 4.257 4.350 -0.002 0.000 0.192 8 E C 1.958 178.596 176.600 0.063 0.000 0.983 8 E CA 0.843 57.258 56.400 0.026 0.000 0.818 8 E CB -1.380 28.251 29.700 -0.115 0.000 0.758 8 E HN 0.178 nan 8.360 nan 0.000 0.467 9 L N -0.880 120.375 121.223 0.052 0.000 2.007 9 L HA -0.070 4.269 4.340 -0.002 0.000 0.205 9 L C 2.928 179.870 176.870 0.119 0.000 1.073 9 L CA 1.484 56.365 54.840 0.069 0.000 0.744 9 L CB -0.282 41.801 42.059 0.040 0.000 0.898 9 L HN 0.267 nan 8.230 nan 0.000 0.435 10 R N 1.038 121.600 120.500 0.103 0.000 2.134 10 R HA -0.266 4.073 4.340 -0.002 0.000 0.248 10 R C 2.178 178.595 176.300 0.194 0.000 1.143 10 R CA 2.102 58.282 56.100 0.134 0.000 0.957 10 R CB -0.544 29.810 30.300 0.090 0.000 0.867 10 R HN 0.220 nan 8.270 nan 0.000 0.441 11 K N -1.033 119.462 120.400 0.158 0.000 2.001 11 K HA -0.159 4.160 4.320 -0.002 0.000 0.214 11 K C 1.831 178.510 176.600 0.133 0.000 1.050 11 K CA 2.400 58.773 56.287 0.144 0.000 0.934 11 K CB -0.468 32.141 32.500 0.182 0.000 0.718 11 K HN 0.289 nan 8.250 nan 0.000 0.443 12 T N 0.134 114.764 114.554 0.127 0.000 2.624 12 T HA -0.236 4.113 4.350 -0.002 0.000 0.268 12 T C 1.241 176.006 174.700 0.108 0.000 1.041 12 T CA 1.831 63.989 62.100 0.097 0.000 1.159 12 T CB -0.568 68.354 68.868 0.089 0.000 0.863 12 T HN 0.545 nan 8.240 nan 0.000 0.434 13 W N 1.525 122.819 121.300 -0.010 0.000 2.335 13 W HA -0.064 4.595 4.660 -0.002 0.000 0.311 13 W C 1.871 178.364 176.519 -0.043 0.000 1.213 13 W CA 0.987 58.315 57.345 -0.029 0.000 1.274 13 W CB -0.515 28.926 29.460 -0.031 0.000 1.148 13 W HN 0.182 nan 8.180 nan 0.000 0.498 14 L N 0.054 121.371 121.223 0.157 0.000 2.093 14 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 14 L C 2.198 178.991 176.870 -0.127 0.000 1.085 14 L CA 1.560 56.386 54.840 -0.024 0.000 0.755 14 L CB -0.879 41.245 42.059 0.108 0.000 0.904 14 L HN -0.058 nan 8.230 nan 0.000 0.435 15 D N -0.373 120.002 120.400 -0.040 0.000 2.178 15 D HA -0.117 4.522 4.640 -0.002 0.000 0.202 15 D C 2.298 178.543 176.300 -0.092 0.000 0.974 15 D CA 1.712 55.703 54.000 -0.016 0.000 0.841 15 D CB 0.105 40.920 40.800 0.024 0.000 0.953 15 D HN 0.401 nan 8.370 nan 0.000 0.478 16 S N 0.569 116.159 115.700 -0.183 0.000 2.388 16 S HA -0.105 4.363 4.470 -0.002 0.000 0.223 16 S C 1.981 176.359 174.600 -0.370 0.000 1.034 16 S CA 0.286 58.347 58.200 -0.232 0.000 0.963 16 S CB -0.202 62.868 63.200 -0.216 0.000 0.827 16 S HN -0.006 nan 8.310 nan 0.000 0.481 17 M N 3.096 122.333 119.600 -0.605 0.000 2.108 17 M HA -0.074 4.405 4.480 -0.002 0.000 0.257 17 M C 2.198 178.194 176.300 -0.508 0.000 1.071 17 M CA 1.565 56.417 55.300 -0.747 0.000 1.093 17 M CB -1.206 30.753 32.600 -1.069 0.000 1.345 17 M HN 0.426 nan 8.290 nan 0.000 0.403 18 A N -0.147 122.506 122.820 -0.280 0.000 1.902 18 A HA -0.214 4.105 4.320 -0.002 0.000 0.217 18 A C 2.170 179.708 177.584 -0.076 0.000 1.181 18 A CA 2.052 54.010 52.037 -0.132 0.000 0.623 18 A CB -0.638 18.335 19.000 -0.044 0.000 0.818 18 A HN 0.641 nan 8.150 nan 0.000 0.443 19 R N -0.360 120.091 120.500 -0.083 0.000 2.075 19 R HA -0.031 4.308 4.340 -0.002 0.000 0.232 19 R C 1.980 178.222 176.300 -0.097 0.000 1.126 19 R CA 1.478 57.547 56.100 -0.051 0.000 0.963 19 R CB -0.665 29.606 30.300 -0.048 0.000 0.858 19 R HN 0.554 nan 8.270 nan 0.000 0.435 20 I N 0.569 121.023 120.570 -0.194 0.000 2.091 20 I HA -0.324 3.845 4.170 -0.002 0.000 0.239 20 I C 2.419 178.425 176.117 -0.185 0.000 1.061 20 I CA 1.498 62.660 61.300 -0.230 0.000 1.317 20 I CB -0.606 37.184 38.000 -0.351 0.000 1.031 20 I HN 0.202 nan 8.210 nan 0.000 0.401 21 H N 0.317 119.305 119.070 -0.137 0.000 2.352 21 H HA -0.122 4.433 4.556 -0.002 0.000 0.299 21 H C 2.504 177.785 175.328 -0.078 0.000 1.097 21 H CA 1.673 57.650 56.048 -0.118 0.000 1.311 21 H CB -0.592 29.075 29.762 -0.159 0.000 1.377 21 H HN 0.206 nan 8.280 nan 0.000 0.504 22 V N 1.035 120.984 119.914 0.057 0.000 2.295 22 V HA -0.240 3.879 4.120 -0.002 0.000 0.246 22 V C 2.588 178.699 176.094 0.027 0.000 1.049 22 V CA 1.917 64.246 62.300 0.049 0.000 1.024 22 V CB -0.398 31.465 31.823 0.066 0.000 0.648 22 V HN 0.213 nan 8.190 nan 0.000 0.447 23 K N 1.043 121.444 120.400 0.002 0.000 2.044 23 K HA -0.168 4.151 4.320 -0.002 0.000 0.210 23 K C 1.761 178.358 176.600 -0.005 0.000 1.049 23 K CA 1.801 58.083 56.287 -0.009 0.000 0.927 23 K CB -0.477 32.003 32.500 -0.034 0.000 0.713 23 K HN 0.452 nan 8.250 nan 0.000 0.443 24 N N -0.479 118.219 118.700 -0.003 0.000 2.550 24 N HA -0.005 4.734 4.740 -0.002 0.000 0.186 24 N C 0.712 176.232 175.510 0.016 0.000 1.110 24 N CA 1.202 54.255 53.050 0.006 0.000 0.912 24 N CB 0.228 38.724 38.487 0.015 0.000 0.968 24 N HN 0.440 nan 8.380 nan 0.000 0.448 25 G N 0.568 109.381 108.800 0.022 0.000 2.143 25 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.248 25 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.248 25 G C -0.632 174.274 174.900 0.010 0.000 0.991 25 G CA -0.060 45.051 45.100 0.018 0.000 0.689 25 G HN 0.280 nan 8.290 nan 0.000 0.522 26 D N 0.826 121.235 120.400 0.015 0.000 2.631 26 D HA 0.349 4.988 4.640 -0.002 0.000 0.227 26 D C 2.009 178.263 176.300 -0.076 0.000 1.146 26 D CA -0.330 53.652 54.000 -0.030 0.000 1.009 26 D CB 0.288 41.072 40.800 -0.027 0.000 1.057 26 D HN 0.343 nan 8.370 nan 0.000 0.509 27 L N -0.028 121.168 121.223 -0.046 0.000 2.141 27 L HA -0.141 4.198 4.340 -0.002 0.000 0.209 27 L C 2.274 179.095 176.870 -0.081 0.000 1.094 27 L CA 0.781 55.596 54.840 -0.042 0.000 0.763 27 L CB -0.202 41.855 42.059 -0.004 0.000 0.908 27 L HN 0.095 nan 8.230 nan 0.000 0.437 28 S N -0.348 115.308 115.700 -0.073 0.000 2.402 28 S HA -0.137 4.331 4.470 -0.002 0.000 0.229 28 S C 1.817 176.352 174.600 -0.109 0.000 1.021 28 S CA 1.042 59.217 58.200 -0.042 0.000 0.974 28 S CB -0.074 63.144 63.200 0.030 0.000 0.800 28 S HN 0.386 nan 8.310 nan 0.000 0.484 29 E N 1.851 121.905 120.200 -0.243 0.000 2.107 29 E HA 0.082 4.431 4.350 -0.002 0.000 0.191 29 E C 2.184 178.496 176.600 -0.480 0.000 0.982 29 E CA 0.957 57.072 56.400 -0.476 0.000 0.809 29 E CB -0.465 28.636 29.700 -0.998 0.000 0.756 29 E HN 0.465 nan 8.360 nan 0.000 0.459 30 A N 1.102 123.693 122.820 -0.380 0.000 1.877 30 A HA -0.099 4.220 4.320 -0.002 0.000 0.216 30 A C 2.380 179.482 177.584 -0.804 0.000 1.186 30 A CA 1.895 53.667 52.037 -0.441 0.000 0.620 30 A CB -0.920 17.909 19.000 -0.285 0.000 0.822 30 A HN 0.288 nan 8.150 nan 0.000 0.443 31 A N -0.973 121.579 122.820 -0.446 0.000 1.883 31 A HA -0.157 4.162 4.320 -0.002 0.000 0.217 31 A C 2.158 179.673 177.584 -0.116 0.000 1.186 31 A CA 2.127 54.034 52.037 -0.217 0.000 0.624 31 A CB -0.502 18.503 19.000 0.007 0.000 0.822 31 A HN 0.411 nan 8.150 nan 0.000 0.444 32 M N -0.513 119.032 119.600 -0.092 0.000 2.159 32 M HA -0.148 4.331 4.480 -0.002 0.000 0.263 32 M C 2.384 178.686 176.300 0.003 0.000 1.063 32 M CA 1.063 56.384 55.300 0.035 0.000 1.110 32 M CB -1.945 30.652 32.600 -0.005 0.000 1.374 32 M HN 0.574 nan 8.290 nan 0.000 0.411 33 C N -0.346 118.829 119.300 -0.207 0.000 2.413 33 C HA -0.203 4.256 4.460 -0.002 0.000 0.276 33 C C 2.659 177.658 174.990 0.015 0.000 1.236 33 C CA 0.545 59.465 59.018 -0.164 0.000 1.735 33 C CB -1.311 26.292 27.740 -0.229 0.000 2.031 33 C HN 0.456 nan 8.230 nan 0.000 0.474 34 Y N 0.994 121.311 120.300 0.028 0.000 2.151 34 Y HA -0.161 4.388 4.550 -0.002 0.000 0.284 34 Y C 2.561 178.471 175.900 0.016 0.000 1.166 34 Y CA 1.024 59.135 58.100 0.017 0.000 1.163 34 Y CB -1.633 36.840 38.460 0.023 0.000 0.974 34 Y HN 0.166 nan 8.280 nan 0.000 0.511 35 V N -0.269 119.771 119.914 0.210 0.000 2.343 35 V HA -0.285 3.834 4.120 -0.002 0.000 0.247 35 V C 2.326 178.390 176.094 -0.049 0.000 1.051 35 V CA 2.046 64.420 62.300 0.124 0.000 1.036 35 V CB -0.668 31.274 31.823 0.198 0.000 0.654 35 V HN 0.524 nan 8.190 nan 0.000 0.451 36 H N -0.761 118.272 119.070 -0.063 0.000 2.357 36 H HA -0.088 4.466 4.556 -0.002 0.000 0.301 36 H C 2.416 177.664 175.328 -0.134 0.000 1.082 36 H CA 1.810 57.801 56.048 -0.096 0.000 1.342 36 H CB 0.067 29.803 29.762 -0.044 0.000 1.389 36 H HN 0.295 nan 8.280 nan 0.000 0.511 37 V N 0.653 120.589 119.914 0.037 0.000 2.295 37 V HA -0.231 3.888 4.120 -0.002 0.000 0.246 37 V C 2.447 178.415 176.094 -0.211 0.000 1.049 37 V CA 2.144 64.413 62.300 -0.051 0.000 1.024 37 V CB -0.627 31.199 31.823 0.006 0.000 0.648 37 V HN 0.488 nan 8.190 nan 0.000 0.447 38 T N 0.451 114.874 114.554 -0.219 0.000 2.720 38 T HA -0.178 4.170 4.350 -0.002 0.000 0.268 38 T C 1.979 176.291 174.700 -0.647 0.000 1.037 38 T CA 1.607 63.505 62.100 -0.337 0.000 1.144 38 T CB -0.433 68.331 68.868 -0.174 0.000 0.864 38 T HN 0.566 nan 8.240 nan 0.000 0.444 39 A N 1.139 123.412 122.820 -0.912 0.000 2.015 39 A HA 0.073 4.392 4.320 -0.002 0.000 0.219 39 A C 2.222 179.513 177.584 -0.487 0.000 1.163 39 A CA 0.746 52.080 52.037 -1.172 0.000 0.646 39 A CB -0.561 17.846 19.000 -0.987 0.000 0.806 39 A HN 0.347 nan 8.150 nan 0.000 0.448 40 L N -0.014 121.006 121.223 -0.338 0.000 2.023 40 L HA -0.069 4.270 4.340 -0.002 0.000 0.205 40 L C 2.523 179.274 176.870 -0.198 0.000 1.073 40 L CA 1.758 56.492 54.840 -0.177 0.000 0.745 40 L CB -1.022 40.969 42.059 -0.114 0.000 0.900 40 L HN 0.254 nan 8.230 nan 0.000 0.435 41 V N 0.376 120.042 119.914 -0.413 0.000 2.407 41 V HA -0.255 3.864 4.120 -0.002 0.000 0.248 41 V C 2.868 178.823 176.094 -0.232 0.000 1.055 41 V CA 1.472 63.446 62.300 -0.543 0.000 1.049 41 V CB -1.122 30.222 31.823 -0.798 0.000 0.662 41 V HN 0.526 nan 8.190 nan 0.000 0.455 42 A N -0.102 122.561 122.820 -0.261 0.000 1.930 42 A HA -0.210 4.109 4.320 -0.002 0.000 0.217 42 A C 2.206 179.840 177.584 0.084 0.000 1.175 42 A CA 1.851 53.769 52.037 -0.199 0.000 0.627 42 A CB -0.429 18.517 19.000 -0.089 0.000 0.815 42 A HN 0.533 nan 8.150 nan 0.000 0.443 43 E N -0.864 119.383 120.200 0.077 0.000 2.047 43 E HA -0.204 4.145 4.350 -0.002 0.000 0.191 43 E C 1.777 178.473 176.600 0.160 0.000 0.987 43 E CA 1.748 58.228 56.400 0.132 0.000 0.799 43 E CB -0.597 29.156 29.700 0.088 0.000 0.752 43 E HN 0.667 nan 8.360 nan 0.000 0.449 44 Y N 0.684 121.017 120.300 0.055 0.000 2.089 44 Y HA -0.173 4.375 4.550 -0.002 0.000 0.282 44 Y C 1.974 177.939 175.900 0.108 0.000 1.139 44 Y CA 2.070 60.229 58.100 0.099 0.000 1.123 44 Y CB -0.328 38.235 38.460 0.172 0.000 0.980 44 Y HN 0.046 nan 8.280 nan 0.000 0.493 45 L N -0.472 120.936 121.223 0.309 0.000 2.187 45 L HA -0.249 4.090 4.340 -0.002 0.000 0.213 45 L C 2.269 179.234 176.870 0.159 0.000 1.100 45 L CA 1.689 56.654 54.840 0.208 0.000 0.765 45 L CB -0.832 41.347 42.059 0.200 0.000 0.904 45 L HN 0.319 nan 8.230 nan 0.000 0.437 46 T N -0.797 113.872 114.554 0.192 0.000 2.770 46 T HA -0.119 4.230 4.350 -0.002 0.000 0.263 46 T C 1.995 176.730 174.700 0.059 0.000 1.039 46 T CA 0.957 63.164 62.100 0.179 0.000 1.142 46 T CB -0.094 68.909 68.868 0.223 0.000 0.868 46 T HN 0.306 nan 8.240 nan 0.000 0.435 47 R N 1.289 121.791 120.500 0.002 0.000 2.117 47 R HA -0.045 4.294 4.340 -0.002 0.000 0.243 47 R C 2.177 178.422 176.300 -0.092 0.000 1.143 47 R CA 1.092 57.157 56.100 -0.058 0.000 0.968 47 R CB -0.158 30.079 30.300 -0.106 0.000 0.863 47 R HN 0.348 nan 8.270 nan 0.000 0.444 48 K N -0.382 119.936 120.400 -0.137 0.000 2.487 48 K HA 0.066 4.385 4.320 -0.002 0.000 0.192 48 K C 0.965 177.552 176.600 -0.022 0.000 1.027 48 K CA 0.749 56.971 56.287 -0.107 0.000 1.054 48 K CB 0.574 32.987 32.500 -0.145 0.000 0.824 48 K HN 0.429 nan 8.250 nan 0.000 0.510 49 G N 1.223 110.027 108.800 0.006 0.000 2.143 49 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.248 49 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.248 49 G C 0.779 175.709 174.900 0.050 0.000 0.991 49 G CA 0.378 45.492 45.100 0.024 0.000 0.689 49 G HN 0.189 nan 8.290 nan 0.000 0.522 50 V N -1.088 118.879 119.914 0.089 0.000 2.825 50 V HA 0.445 4.563 4.120 -0.002 0.000 0.246 50 V C 1.068 177.284 176.094 0.204 0.000 1.068 50 V CA 1.548 63.924 62.300 0.126 0.000 1.088 50 V CB -0.118 31.790 31.823 0.141 0.000 0.733 50 V HN 0.399 nan 8.190 nan 0.000 0.468 51 F N 1.001 120.970 119.950 0.033 0.000 2.575 51 F HA 0.553 5.079 4.527 -0.002 0.000 0.330 51 F C 1.077 176.894 175.800 0.028 0.000 1.056 51 F CA -1.442 56.579 58.000 0.035 0.000 0.964 51 F CB 1.320 40.354 39.000 0.057 0.000 1.258 51 F HN -0.097 nan 8.300 nan 0.000 0.484 52 R N 1.329 121.452 120.500 -0.629 0.000 2.290 52 R HA 0.195 4.534 4.340 -0.002 0.000 0.197 52 R C 0.221 176.356 176.300 -0.274 0.000 0.913 52 R CA 0.816 56.689 56.100 -0.378 0.000 1.040 52 R CB -0.483 29.623 30.300 -0.323 0.000 0.992 52 R HN 0.694 nan 8.270 nan 0.000 0.500 53 Q N 0.216 119.842 119.800 -0.289 0.000 2.505 53 Q HA 0.544 4.883 4.340 -0.002 0.000 0.184 53 Q C 0.210 176.394 176.000 0.307 0.000 0.878 53 Q CA 1.520 57.367 55.803 0.072 0.000 0.811 53 Q CB 0.102 28.903 28.738 0.104 0.000 1.118 53 Q HN 0.459 nan 8.270 nan 0.000 0.605 54 G N -0.708 108.424 108.800 0.553 0.000 2.685 54 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.387 54 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.387 54 G C 0.779 175.944 174.900 0.442 0.000 1.324 54 G CA -0.674 44.676 45.100 0.417 0.000 0.878 54 G HN 0.508 nan 8.290 nan 0.000 0.527 55 C N -0.759 118.707 119.300 0.276 0.000 2.403 55 C HA -0.275 4.184 4.460 -0.002 0.000 0.262 55 C C 3.312 178.494 174.990 0.321 0.000 1.069 55 C CA 3.922 63.080 59.018 0.233 0.000 1.896 55 C CB -1.583 26.219 27.740 0.104 0.000 2.259 55 C HN 1.756 nan 8.230 nan 0.000 0.449 56 T N -2.363 112.336 114.554 0.243 0.000 3.057 56 T HA 0.293 4.642 4.350 -0.002 0.000 0.254 56 T C 1.562 176.324 174.700 0.103 0.000 1.094 56 T CA 1.136 63.327 62.100 0.152 0.000 1.088 56 T CB -0.209 68.718 68.868 0.098 0.000 0.934 56 T HN 0.568 nan 8.240 nan 0.000 0.497 57 A N 0.305 123.161 122.820 0.059 0.000 2.167 57 A HA 0.352 4.671 4.320 -0.002 0.000 0.214 57 A C 1.481 178.928 177.584 -0.228 0.000 1.151 57 A CA 0.304 52.270 52.037 -0.118 0.000 0.735 57 A CB -0.878 17.994 19.000 -0.213 0.000 0.802 57 A HN 0.564 nan 8.150 nan 0.000 0.467 58 F N -1.116 118.870 119.950 0.060 0.000 2.776 58 F HA 0.232 4.758 4.527 -0.002 0.000 0.300 58 F C 2.089 177.910 175.800 0.036 0.000 1.116 58 F CA 0.254 58.278 58.000 0.040 0.000 1.375 58 F CB 0.024 39.025 39.000 0.002 0.000 1.109 58 F HN 0.104 nan 8.300 nan 0.000 0.585 59 R N 0.130 120.743 120.500 0.188 0.000 2.189 59 R HA -0.079 4.260 4.340 -0.002 0.000 0.218 59 R C 2.246 178.619 176.300 0.122 0.000 1.074 59 R CA 0.657 56.837 56.100 0.133 0.000 0.991 59 R CB -0.213 30.149 30.300 0.104 0.000 0.883 59 R HN 0.291 nan 8.270 nan 0.000 0.457 60 V N 0.436 120.417 119.914 0.112 0.000 2.488 60 V HA -0.136 3.983 4.120 -0.002 0.000 0.246 60 V C 1.904 178.101 176.094 0.173 0.000 1.046 60 V CA 1.443 63.813 62.300 0.116 0.000 1.053 60 V CB -0.062 31.809 31.823 0.079 0.000 0.679 60 V HN 0.273 nan 8.190 nan 0.000 0.458 61 I N 0.040 120.720 120.570 0.183 0.000 2.252 61 I HA -0.065 4.104 4.170 -0.002 0.000 0.245 61 I C 1.079 177.398 176.117 0.337 0.000 1.102 61 I CA 1.824 63.282 61.300 0.263 0.000 1.385 61 I CB -0.006 38.132 38.000 0.229 0.000 1.064 61 I HN 0.405 nan 8.210 nan 0.000 0.414 62 T N -0.658 114.029 114.554 0.222 0.000 3.395 62 T HA 0.261 4.610 4.350 -0.002 0.000 0.330 62 T C -2.333 172.438 174.700 0.118 0.000 1.076 62 T CA -1.323 60.878 62.100 0.167 0.000 1.070 62 T CB 1.605 70.591 68.868 0.197 0.000 1.119 62 T HN -0.258 nan 8.240 nan 0.000 0.462 63 P HA -0.016 nan 4.420 nan 0.000 0.221 63 P C 1.176 178.535 177.300 0.098 0.000 1.145 63 P CA 0.722 63.874 63.100 0.087 0.000 0.795 63 P CB 0.147 31.890 31.700 0.072 0.000 0.775 64 N N -0.687 118.092 118.700 0.132 0.000 2.573 64 N HA -0.087 4.652 4.740 -0.002 0.000 0.187 64 N C 1.451 177.052 175.510 0.151 0.000 1.107 64 N CA 0.413 53.576 53.050 0.189 0.000 0.918 64 N CB -0.654 38.029 38.487 0.327 0.000 0.966 64 N HN 0.150 nan 8.380 nan 0.000 0.448 65 I N 1.812 122.381 120.570 -0.002 0.000 2.361 65 I HA -0.204 3.965 4.170 -0.002 0.000 0.251 65 I C 1.088 177.197 176.117 -0.014 0.000 1.133 65 I CA 1.057 62.266 61.300 -0.153 0.000 1.413 65 I CB -0.303 37.628 38.000 -0.115 0.000 1.073 65 I HN -0.025 nan 8.210 nan 0.000 0.424 66 D N 0.173 120.601 120.400 0.047 0.000 2.322 66 D HA -0.263 4.376 4.640 -0.002 0.000 0.210 66 D C 1.974 178.320 176.300 0.077 0.000 0.983 66 D CA 0.882 54.920 54.000 0.064 0.000 0.902 66 D CB -0.182 40.662 40.800 0.073 0.000 0.905 66 D HN 0.545 nan 8.370 nan 0.000 0.483 67 E N 0.419 120.680 120.200 0.101 0.000 2.208 67 E HA -0.105 4.244 4.350 -0.002 0.000 0.193 67 E C 0.105 176.757 176.600 0.086 0.000 0.988 67 E CA 0.481 56.951 56.400 0.116 0.000 0.828 67 E CB 0.302 30.091 29.700 0.148 0.000 0.763 67 E HN 0.138 nan 8.360 nan 0.000 0.478 68 E N 1.011 121.253 120.200 0.071 0.000 2.261 68 E HA 0.210 4.559 4.350 -0.002 0.000 0.308 68 E C -0.317 176.309 176.600 0.043 0.000 1.400 68 E CA -0.115 56.316 56.400 0.052 0.000 1.542 68 E CB 0.470 30.188 29.700 0.029 0.000 1.369 68 E HN 0.197 nan 8.360 nan 0.000 0.493 82 F N 3.358 123.241 119.950 -0.111 0.000 2.415 82 F HA 0.628 5.154 4.527 -0.002 0.000 0.348 82 F C 0.221 176.032 175.800 0.019 0.000 1.119 82 F CA -0.898 57.047 58.000 -0.092 0.000 1.069 82 F CB 1.358 40.221 39.000 -0.229 0.000 1.124 82 F HN 0.904 nan 8.300 nan 0.000 0.472 83 N N -0.344 118.479 118.700 0.206 0.000 2.853 83 N HA 0.192 4.930 4.740 -0.002 0.000 0.258 83 N C 0.396 175.952 175.510 0.077 0.000 1.444 83 N CA -0.854 52.280 53.050 0.140 0.000 0.837 83 N CB 0.643 39.195 38.487 0.107 0.000 1.489 83 N HN 0.469 nan 8.380 nan 0.000 0.529 84 E N -0.458 119.785 120.200 0.073 0.000 2.114 84 E HA -0.304 4.045 4.350 -0.002 0.000 0.199 84 E C 0.196 176.804 176.600 0.015 0.000 1.008 84 E CA 1.981 58.409 56.400 0.047 0.000 0.810 84 E CB -0.115 29.626 29.700 0.069 0.000 0.739 84 E HN 0.582 nan 8.360 nan 0.000 0.456 85 D N -0.425 119.992 120.400 0.029 0.000 2.149 85 D HA -0.115 4.523 4.640 -0.002 0.000 0.201 85 D C 2.082 178.388 176.300 0.010 0.000 0.972 85 D CA 1.014 55.028 54.000 0.023 0.000 0.835 85 D CB 0.176 40.997 40.800 0.034 0.000 0.966 85 D HN 0.149 nan 8.370 nan 0.000 0.476 86 V N 1.663 121.584 119.914 0.011 0.000 2.261 86 V HA -0.234 3.884 4.120 -0.002 0.000 0.246 86 V C 2.543 178.596 176.094 -0.068 0.000 1.047 86 V CA 1.055 63.349 62.300 -0.009 0.000 1.015 86 V CB -0.521 31.318 31.823 0.028 0.000 0.642 86 V HN 0.138 nan 8.190 nan 0.000 0.446 87 L N -0.508 120.653 121.223 -0.104 0.000 2.043 87 L HA -0.227 4.112 4.340 -0.002 0.000 0.212 87 L C 2.292 179.093 176.870 -0.115 0.000 1.075 87 L CA 2.114 56.850 54.840 -0.173 0.000 0.752 87 L CB -0.575 41.333 42.059 -0.253 0.000 0.891 87 L HN 0.259 nan 8.230 nan 0.000 0.432 88 M N -1.289 118.269 119.600 -0.070 0.000 2.132 88 M HA -0.185 4.294 4.480 -0.002 0.000 0.263 88 M C 2.137 178.441 176.300 0.006 0.000 1.065 88 M CA 1.841 57.115 55.300 -0.044 0.000 1.122 88 M CB -0.317 32.260 32.600 -0.039 0.000 1.365 88 M HN 0.231 nan 8.290 nan 0.000 0.411 89 E N 1.001 121.201 120.200 -0.000 0.000 2.106 89 E HA -0.118 4.231 4.350 -0.002 0.000 0.192 89 E C 1.728 178.310 176.600 -0.030 0.000 0.984 89 E CA 1.338 57.741 56.400 0.004 0.000 0.806 89 E CB -0.380 29.318 29.700 -0.004 0.000 0.750 89 E HN 0.479 nan 8.360 nan 0.000 0.458 90 L N -0.082 121.104 121.223 -0.061 0.000 2.046 90 L HA -0.146 4.192 4.340 -0.002 0.000 0.208 90 L C 2.538 179.380 176.870 -0.046 0.000 1.077 90 L CA 0.950 55.740 54.840 -0.083 0.000 0.747 90 L CB -0.463 41.525 42.059 -0.119 0.000 0.896 90 L HN 0.184 nan 8.230 nan 0.000 0.432 91 L N -0.692 120.523 121.223 -0.015 0.000 2.046 91 L HA -0.187 4.152 4.340 -0.002 0.000 0.208 91 L C 2.742 179.625 176.870 0.022 0.000 1.077 91 L CA 1.102 55.959 54.840 0.028 0.000 0.747 91 L CB -0.539 41.550 42.059 0.050 0.000 0.896 91 L HN 0.249 nan 8.230 nan 0.000 0.432 92 E N -0.167 120.078 120.200 0.074 0.000 2.153 92 E HA -0.277 4.072 4.350 -0.002 0.000 0.194 92 E C 2.044 178.657 176.600 0.021 0.000 0.988 92 E CA 1.166 57.641 56.400 0.126 0.000 0.811 92 E CB -0.114 29.695 29.700 0.182 0.000 0.746 92 E HN 0.581 nan 8.360 nan 0.000 0.466 93 Q N 0.452 120.221 119.800 -0.053 0.000 2.050 93 Q HA -0.158 4.181 4.340 -0.002 0.000 0.202 93 Q C 2.329 178.240 176.000 -0.147 0.000 0.980 93 Q CA 2.071 57.764 55.803 -0.183 0.000 0.840 93 Q CB -0.156 28.395 28.738 -0.312 0.000 0.898 93 Q HN 0.253 nan 8.270 nan 0.000 0.424 94 C N 0.669 119.950 119.300 -0.031 0.000 2.413 94 C HA -0.097 4.362 4.460 -0.002 0.000 0.276 94 C C 2.907 177.930 174.990 0.054 0.000 1.248 94 C CA 0.775 59.857 59.018 0.106 0.000 1.742 94 C CB -1.560 26.254 27.740 0.122 0.000 2.017 94 C HN 0.731 nan 8.230 nan 0.000 0.481 95 A N 0.927 123.699 122.820 -0.080 0.000 1.877 95 A HA -0.214 4.105 4.320 -0.002 0.000 0.216 95 A C 1.838 179.436 177.584 0.024 0.000 1.186 95 A CA 2.227 54.152 52.037 -0.188 0.000 0.620 95 A CB -0.623 18.018 19.000 -0.598 0.000 0.822 95 A HN 0.547 nan 8.150 nan 0.000 0.443 96 D N -0.473 119.965 120.400 0.062 0.000 2.144 96 D HA -0.049 4.590 4.640 -0.002 0.000 0.200 96 D C 2.101 178.533 176.300 0.221 0.000 0.978 96 D CA 1.271 55.359 54.000 0.147 0.000 0.833 96 D CB -0.720 40.135 40.800 0.092 0.000 0.961 96 D HN 0.426 nan 8.370 nan 0.000 0.470 97 G N 1.297 110.228 108.800 0.220 0.000 2.514 97 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.217 97 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.217 97 G C 1.773 176.807 174.900 0.224 0.000 1.198 97 G CA 0.568 45.884 45.100 0.359 0.000 0.780 97 G HN 0.271 nan 8.290 nan 0.000 0.565 98 L N -0.882 120.444 121.223 0.173 0.000 2.131 98 L HA -0.054 4.284 4.340 -0.002 0.000 0.210 98 L C 2.643 179.543 176.870 0.051 0.000 1.092 98 L CA 0.920 55.809 54.840 0.082 0.000 0.759 98 L CB -0.400 41.689 42.059 0.051 0.000 0.903 98 L HN 0.471 nan 8.230 nan 0.000 0.435 99 W N 1.922 123.221 121.300 -0.001 0.000 2.355 99 W HA -0.232 4.427 4.660 -0.002 0.000 0.309 99 W C 2.231 178.764 176.519 0.023 0.000 1.206 99 W CA 1.663 59.037 57.345 0.048 0.000 1.284 99 W CB -0.044 29.480 29.460 0.107 0.000 1.145 99 W HN 0.117 nan 8.180 nan 0.000 0.502 100 K N 0.183 120.695 120.400 0.187 0.000 2.097 100 K HA -0.103 4.215 4.320 -0.002 0.000 0.206 100 K C 2.163 178.734 176.600 -0.049 0.000 1.049 100 K CA 1.437 57.776 56.287 0.088 0.000 0.933 100 K CB -0.539 32.060 32.500 0.166 0.000 0.717 100 K HN 0.060 nan 8.250 nan 0.000 0.442 101 A N 1.194 123.975 122.820 -0.065 0.000 2.216 101 A HA -0.132 4.187 4.320 -0.002 0.000 0.214 101 A C 0.154 177.591 177.584 -0.245 0.000 1.160 101 A CA 0.910 52.885 52.037 -0.104 0.000 0.725 101 A CB -0.382 18.590 19.000 -0.047 0.000 0.784 101 A HN 0.438 nan 8.150 nan 0.000 0.472 102 E N -1.890 118.011 120.200 -0.498 0.000 2.791 102 E HA -0.213 4.136 4.350 -0.002 0.000 0.271 102 E C -0.140 175.852 176.600 -1.013 0.000 1.044 102 E CA 0.546 56.339 56.400 -1.012 0.000 0.814 102 E CB -1.401 27.998 29.700 -0.501 0.000 1.400 102 E HN 0.700 nan 8.360 nan 0.000 0.423 103 R N 0.572 120.691 120.500 -0.636 0.000 4.017 103 R HA 0.153 4.491 4.340 -0.002 0.000 0.272 103 R C 0.418 176.410 176.300 -0.513 0.000 1.516 103 R CA -0.276 55.602 56.100 -0.371 0.000 1.519 103 R CB 0.047 30.342 30.300 -0.009 0.000 1.422 103 R HN 0.186 nan 8.270 nan 0.000 0.719 104 Y N 0.584 120.654 120.300 -0.383 0.000 2.114 104 Y HA -0.259 4.289 4.550 -0.002 0.000 0.282 104 Y C 1.769 177.385 175.900 -0.472 0.000 1.165 104 Y CA 1.212 59.080 58.100 -0.387 0.000 1.148 104 Y CB -0.216 37.978 38.460 -0.443 0.000 0.972 104 Y HN 0.269 nan 8.280 nan 0.000 0.504 105 E N -0.032 119.854 120.200 -0.524 0.000 2.394 105 E HA -0.174 4.174 4.350 -0.002 0.000 0.202 105 E C 1.608 178.055 176.600 -0.256 0.000 1.029 105 E CA 1.079 57.182 56.400 -0.495 0.000 0.855 105 E CB -0.360 28.862 29.700 -0.797 0.000 0.770 105 E HN 0.501 nan 8.360 nan 0.000 0.527 106 L N -0.695 120.398 121.223 -0.217 0.000 2.638 106 L HA 0.187 4.526 4.340 -0.002 0.000 0.232 106 L C 1.720 178.572 176.870 -0.031 0.000 1.099 106 L CA -0.042 54.748 54.840 -0.083 0.000 0.883 106 L CB 0.060 42.073 42.059 -0.077 0.000 1.136 106 L HN 0.137 nan 8.230 nan 0.000 0.492 107 I N 0.764 121.310 120.570 -0.040 0.000 2.286 107 I HA -0.267 3.902 4.170 -0.002 0.000 0.248 107 I C 2.771 178.895 176.117 0.012 0.000 1.115 107 I CA 1.294 62.576 61.300 -0.030 0.000 1.392 107 I CB -0.342 37.683 38.000 0.041 0.000 1.065 107 I HN 0.211 nan 8.210 nan 0.000 0.418 108 A N 0.315 123.210 122.820 0.124 0.000 1.972 108 A HA -0.226 4.093 4.320 -0.002 0.000 0.219 108 A C 1.973 179.636 177.584 0.131 0.000 1.169 108 A CA 1.774 53.941 52.037 0.216 0.000 0.635 108 A CB -0.505 18.684 19.000 0.314 0.000 0.810 108 A HN 0.346 nan 8.150 nan 0.000 0.446 109 D N -0.073 120.369 120.400 0.069 0.000 2.178 109 D HA -0.124 4.514 4.640 -0.002 0.000 0.201 109 D C 1.800 178.081 176.300 -0.032 0.000 0.980 109 D CA 0.986 54.997 54.000 0.019 0.000 0.842 109 D CB -0.091 40.718 40.800 0.015 0.000 0.948 109 D HN 0.344 nan 8.370 nan 0.000 0.472 110 I N 0.008 120.557 120.570 -0.036 0.000 2.277 110 I HA -0.210 3.959 4.170 -0.002 0.000 0.243 110 I C 2.188 178.320 176.117 0.025 0.000 1.094 110 I CA 0.843 62.106 61.300 -0.061 0.000 1.393 110 I CB -1.122 36.794 38.000 -0.141 0.000 1.078 110 I HN 0.004 nan 8.210 nan 0.000 0.417 111 Y N 1.719 122.041 120.300 0.037 0.000 2.293 111 Y HA -0.141 4.408 4.550 -0.002 0.000 0.291 111 Y C 2.493 178.400 175.900 0.012 0.000 1.137 111 Y CA 0.811 58.925 58.100 0.022 0.000 1.202 111 Y CB -0.734 37.733 38.460 0.013 0.000 0.990 111 Y HN 0.183 nan 8.280 nan 0.000 0.537 112 K N -0.138 120.371 120.400 0.182 0.000 2.211 112 K HA -0.165 4.154 4.320 -0.002 0.000 0.204 112 K C 1.823 178.467 176.600 0.073 0.000 1.047 112 K CA 1.204 57.557 56.287 0.109 0.000 0.935 112 K CB -0.321 32.221 32.500 0.071 0.000 0.728 112 K HN 0.309 nan 8.250 nan 0.000 0.452 113 L N 0.038 121.307 121.223 0.076 0.000 2.240 113 L HA -0.039 4.300 4.340 -0.002 0.000 0.211 113 L C 2.178 179.121 176.870 0.122 0.000 1.106 113 L CA 0.712 55.616 54.840 0.106 0.000 0.793 113 L CB -0.040 42.111 42.059 0.153 0.000 0.927 113 L HN 0.172 nan 8.230 nan 0.000 0.446 114 I N -0.979 119.637 120.570 0.076 0.000 3.941 114 I HA -0.030 4.139 4.170 -0.002 0.000 0.321 114 I C 2.114 178.129 176.117 -0.170 0.000 1.284 114 I CA 0.209 61.460 61.300 -0.082 0.000 1.226 114 I CB 0.465 38.387 38.000 -0.130 0.000 1.045 114 I HN 0.090 nan 8.210 nan 0.000 0.420 115 I N 2.420 122.984 120.570 -0.010 0.000 2.127 115 I HA -0.202 3.967 4.170 -0.002 0.000 0.241 115 I C -0.602 175.540 176.117 0.043 0.000 1.075 115 I CA 1.718 63.040 61.300 0.038 0.000 1.334 115 I CB -1.526 36.510 38.000 0.060 0.000 1.040 115 I HN 0.200 nan 8.210 nan 0.000 0.405 116 P HA -0.116 nan 4.420 nan 0.000 0.218 116 P C 1.741 179.039 177.300 -0.004 0.000 1.149 116 P CA 1.443 64.551 63.100 0.014 0.000 0.817 116 P CB -0.003 31.691 31.700 -0.010 0.000 0.785 117 I N -2.358 118.181 120.570 -0.052 0.000 2.202 117 I HA -0.258 3.911 4.170 -0.002 0.000 0.242 117 I C 2.193 178.285 176.117 -0.041 0.000 1.091 117 I CA 1.404 62.659 61.300 -0.076 0.000 1.368 117 I CB -0.781 37.130 38.000 -0.149 0.000 1.058 117 I HN -0.105 nan 8.210 nan 0.000 0.410 118 Y N 1.396 121.686 120.300 -0.016 0.000 2.165 118 Y HA -0.246 4.302 4.550 -0.002 0.000 0.286 118 Y C 2.551 178.393 175.900 -0.097 0.000 1.155 118 Y CA 1.131 59.192 58.100 -0.065 0.000 1.164 118 Y CB -0.916 37.496 38.460 -0.079 0.000 0.978 118 Y HN 0.251 nan 8.280 nan 0.000 0.513 119 E N 0.007 120.271 120.200 0.107 0.000 2.051 119 E HA -0.235 4.114 4.350 -0.002 0.000 0.192 119 E C 2.224 178.826 176.600 0.002 0.000 0.991 119 E CA 1.324 57.753 56.400 0.049 0.000 0.799 119 E CB -0.202 29.550 29.700 0.086 0.000 0.748 119 E HN 0.325 nan 8.360 nan 0.000 0.449 120 K N 1.033 121.441 120.400 0.014 0.000 2.103 120 K HA -0.158 4.161 4.320 -0.002 0.000 0.207 120 K C 1.803 178.393 176.600 -0.016 0.000 1.048 120 K CA 1.170 57.460 56.287 0.004 0.000 0.930 120 K CB 0.058 32.562 32.500 0.008 0.000 0.716 120 K HN -0.016 nan 8.250 nan 0.000 0.444 121 R N 0.235 120.724 120.500 -0.019 0.000 2.310 121 R HA 0.126 4.465 4.340 -0.002 0.000 0.202 121 R C -0.110 176.105 176.300 -0.142 0.000 0.933 121 R CA 0.071 56.148 56.100 -0.038 0.000 1.054 121 R CB 0.078 30.388 30.300 0.018 0.000 0.985 121 R HN 0.198 nan 8.270 nan 0.000 0.489 122 R N 1.010 121.362 120.500 -0.247 0.000 3.416 122 R HA -0.157 4.182 4.340 -0.002 0.000 0.263 122 R C -0.746 175.003 176.300 -0.919 0.000 1.053 122 R CA 0.686 56.393 56.100 -0.656 0.000 0.705 122 R CB -1.756 28.304 30.300 -0.400 0.000 1.124 122 R HN 0.198 nan 8.270 nan 0.000 0.444 123 D N 0.306 120.387 120.400 -0.532 0.000 2.517 123 D HA 0.094 4.733 4.640 -0.002 0.000 0.220 123 D C 0.669 176.733 176.300 -0.392 0.000 1.158 123 D CA -0.313 53.450 54.000 -0.394 0.000 0.992 123 D CB -0.039 40.636 40.800 -0.210 0.000 1.058 123 D HN 0.117 nan 8.370 nan 0.000 0.516 124 F N 0.762 120.687 119.950 -0.043 0.000 2.259 124 F HA -0.046 4.479 4.527 -0.002 0.000 0.298 124 F C 2.372 178.132 175.800 -0.067 0.000 1.088 124 F CA 0.338 58.318 58.000 -0.033 0.000 1.358 124 F CB -0.203 38.791 39.000 -0.009 0.000 1.040 124 F HN 0.313 nan 8.300 nan 0.000 0.505 125 E N 0.884 121.113 120.200 0.048 0.000 2.051 125 E HA -0.186 4.163 4.350 -0.002 0.000 0.192 125 E C 2.355 178.889 176.600 -0.110 0.000 0.991 125 E CA 0.949 57.339 56.400 -0.018 0.000 0.799 125 E CB 0.043 29.717 29.700 -0.043 0.000 0.748 125 E HN 0.150 nan 8.360 nan 0.000 0.449 126 R N 0.400 120.732 120.500 -0.280 0.000 2.091 126 R HA -0.087 4.252 4.340 -0.002 0.000 0.238 126 R C 2.630 178.663 176.300 -0.443 0.000 1.136 126 R CA 0.729 56.518 56.100 -0.518 0.000 0.959 126 R CB -1.117 28.428 30.300 -1.257 0.000 0.856 126 R HN 0.295 nan 8.270 nan 0.000 0.437 127 L N 0.159 121.194 121.223 -0.313 0.000 2.093 127 L HA -0.101 4.238 4.340 -0.002 0.000 0.208 127 L C 2.601 179.454 176.870 -0.029 0.000 1.085 127 L CA 1.321 56.062 54.840 -0.165 0.000 0.755 127 L CB -0.625 41.496 42.059 0.104 0.000 0.904 127 L HN 0.135 nan 8.230 nan 0.000 0.435 128 A N -0.874 121.981 122.820 0.059 0.000 1.883 128 A HA -0.296 4.023 4.320 -0.002 0.000 0.217 128 A C 2.306 179.921 177.584 0.052 0.000 1.186 128 A CA 1.902 54.001 52.037 0.104 0.000 0.624 128 A CB -0.975 18.071 19.000 0.076 0.000 0.822 128 A HN 0.539 nan 8.150 nan 0.000 0.444 129 H N 0.322 119.327 119.070 -0.109 0.000 2.293 129 H HA -0.149 4.406 4.556 -0.002 0.000 0.300 129 H C 2.112 177.331 175.328 -0.180 0.000 1.082 129 H CA 2.028 58.000 56.048 -0.127 0.000 1.308 129 H CB -0.158 29.516 29.762 -0.148 0.000 1.375 129 H HN 0.434 nan 8.280 nan 0.000 0.495 130 L N -0.103 120.849 121.223 -0.452 0.000 2.042 130 L HA -0.183 4.155 4.340 -0.002 0.000 0.210 130 L C 2.110 178.677 176.870 -0.504 0.000 1.076 130 L CA 1.633 55.990 54.840 -0.804 0.000 0.749 130 L CB -1.686 39.583 42.059 -1.318 0.000 0.893 130 L HN 0.117 nan 8.230 nan 0.000 0.432 131 Y N 0.365 120.545 120.300 -0.199 0.000 2.373 131 Y HA -0.111 4.438 4.550 -0.002 0.000 0.293 131 Y C 2.481 178.369 175.900 -0.020 0.000 1.129 131 Y CA 1.217 59.278 58.100 -0.065 0.000 1.226 131 Y CB -0.845 37.593 38.460 -0.036 0.000 1.000 131 Y HN 0.376 nan 8.280 nan 0.000 0.549 132 D N -0.506 119.926 120.400 0.054 0.000 2.097 132 D HA -0.156 4.483 4.640 -0.002 0.000 0.195 132 D C 1.983 178.270 176.300 -0.021 0.000 0.989 132 D CA 2.020 56.040 54.000 0.033 0.000 0.827 132 D CB -0.173 40.614 40.800 -0.022 0.000 0.966 132 D HN 0.202 nan 8.370 nan 0.000 0.456 133 T N 0.352 114.793 114.554 -0.187 0.000 2.720 133 T HA -0.116 4.233 4.350 -0.002 0.000 0.268 133 T C 2.075 176.794 174.700 0.031 0.000 1.037 133 T CA 0.971 62.941 62.100 -0.215 0.000 1.144 133 T CB -0.332 68.403 68.868 -0.221 0.000 0.864 133 T HN 0.171 nan 8.240 nan 0.000 0.444 134 L N 0.118 121.443 121.223 0.171 0.000 2.131 134 L HA -0.120 4.219 4.340 -0.002 0.000 0.210 134 L C 2.556 179.654 176.870 0.380 0.000 1.092 134 L CA 1.491 56.531 54.840 0.333 0.000 0.759 134 L CB -0.559 41.748 42.059 0.414 0.000 0.903 134 L HN 0.377 nan 8.230 nan 0.000 0.435 135 H N 0.523 119.712 119.070 0.198 0.000 2.299 135 H HA -0.107 4.448 4.556 -0.002 0.000 0.302 135 H C 2.407 177.826 175.328 0.150 0.000 1.078 135 H CA 1.677 57.825 56.048 0.167 0.000 1.323 135 H CB 0.050 29.867 29.762 0.092 0.000 1.381 135 H HN 0.039 nan 8.280 nan 0.000 0.498 136 R N 0.185 120.612 120.500 -0.121 0.000 2.094 136 R HA -0.142 4.197 4.340 -0.002 0.000 0.239 136 R C 2.654 178.993 176.300 0.065 0.000 1.137 136 R CA 1.400 57.437 56.100 -0.104 0.000 0.943 136 R CB -0.611 29.671 30.300 -0.031 0.000 0.850 136 R HN 0.447 nan 8.270 nan 0.000 0.433 137 A N 0.483 123.455 122.820 0.253 0.000 1.873 137 A HA -0.217 4.101 4.320 -0.002 0.000 0.218 137 A C 1.911 179.353 177.584 -0.236 0.000 1.193 137 A CA 1.542 53.665 52.037 0.143 0.000 0.629 137 A CB -0.874 18.259 19.000 0.222 0.000 0.826 137 A HN 0.388 nan 8.150 nan 0.000 0.447 138 Y N -0.325 119.969 120.300 -0.010 0.000 2.439 138 Y HA -0.044 4.505 4.550 -0.002 0.000 0.292 138 Y C 3.013 178.852 175.900 -0.102 0.000 1.130 138 Y CA 1.031 59.108 58.100 -0.039 0.000 1.254 138 Y CB -0.248 38.223 38.460 0.019 0.000 1.000 138 Y HN 0.313 nan 8.280 nan 0.000 0.554 139 S N -0.495 115.163 115.700 -0.069 0.000 2.357 139 S HA -0.135 4.333 4.470 -0.002 0.000 0.221 139 S C 2.200 176.702 174.600 -0.163 0.000 1.031 139 S CA 0.901 59.020 58.200 -0.136 0.000 0.982 139 S CB -0.045 62.995 63.200 -0.268 0.000 0.853 139 S HN 0.190 nan 8.310 nan 0.000 0.458 140 K N 1.266 121.487 120.400 -0.298 0.000 2.044 140 K HA -0.056 4.262 4.320 -0.002 0.000 0.210 140 K C 2.064 178.471 176.600 -0.322 0.000 1.049 140 K CA 1.030 57.038 56.287 -0.465 0.000 0.927 140 K CB -1.268 30.525 32.500 -1.178 0.000 0.713 140 K HN 0.283 nan 8.250 nan 0.000 0.443 141 V N 1.559 121.302 119.914 -0.285 0.000 2.252 141 V HA -0.318 3.801 4.120 -0.002 0.000 0.249 141 V C 2.580 178.663 176.094 -0.017 0.000 1.056 141 V CA 2.645 64.885 62.300 -0.100 0.000 1.022 141 V CB -1.205 30.573 31.823 -0.075 0.000 0.641 141 V HN 0.573 nan 8.190 nan 0.000 0.445 142 T N -2.160 112.392 114.554 -0.002 0.000 2.788 142 T HA -0.214 4.135 4.350 -0.002 0.000 0.268 142 T C 1.599 176.325 174.700 0.043 0.000 1.044 142 T CA 1.618 63.735 62.100 0.029 0.000 1.139 142 T CB -0.401 68.481 68.868 0.023 0.000 0.867 142 T HN 0.599 nan 8.240 nan 0.000 0.454 143 E N 1.100 121.305 120.200 0.009 0.000 2.013 143 E HA -0.149 4.200 4.350 -0.002 0.000 0.202 143 E C 2.590 179.242 176.600 0.086 0.000 1.018 143 E CA 1.823 58.250 56.400 0.044 0.000 0.834 143 E CB -0.511 29.183 29.700 -0.011 0.000 0.770 143 E HN 0.553 nan 8.360 nan 0.000 0.459 144 V N -0.969 118.968 119.914 0.039 0.000 2.720 144 V HA -0.211 3.908 4.120 -0.002 0.000 0.256 144 V C 2.047 178.180 176.094 0.066 0.000 1.082 144 V CA 1.543 63.875 62.300 0.053 0.000 1.101 144 V CB -0.599 31.266 31.823 0.069 0.000 0.693 144 V HN 0.241 nan 8.190 nan 0.000 0.479 145 M N 0.255 119.903 119.600 0.080 0.000 2.374 145 M HA -0.081 4.398 4.480 -0.002 0.000 0.264 145 M C 2.145 178.506 176.300 0.100 0.000 1.067 145 M CA 2.347 57.700 55.300 0.088 0.000 1.103 145 M CB -0.499 32.153 32.600 0.087 0.000 1.402 145 M HN 0.736 nan 8.290 nan 0.000 0.444 146 H N -0.728 118.356 119.070 0.024 0.000 2.460 146 H HA 0.068 4.622 4.556 -0.002 0.000 0.297 146 H C 2.076 177.416 175.328 0.020 0.000 1.023 146 H CA 1.444 57.504 56.048 0.020 0.000 1.321 146 H CB 0.158 29.929 29.762 0.014 0.000 1.455 146 H HN 0.208 nan 8.280 nan 0.000 0.539 147 S N -0.347 115.255 115.700 -0.163 0.000 2.558 147 S HA 0.131 4.599 4.470 -0.002 0.000 0.217 147 S C 1.707 176.242 174.600 -0.108 0.000 0.975 147 S CA 0.294 58.378 58.200 -0.193 0.000 0.912 147 S CB -0.564 62.633 63.200 -0.004 0.000 0.776 147 S HN 0.795 nan 8.310 nan 0.000 0.526 148 G N 2.270 111.034 108.800 -0.060 0.000 2.379 148 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.297 148 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.297 148 G C 0.684 175.585 174.900 0.000 0.000 1.004 148 G CA 0.641 45.731 45.100 -0.017 0.000 0.921 148 G HN 0.631 nan 8.290 nan 0.000 0.511 149 R N -0.979 119.527 120.500 0.010 0.000 2.362 149 R HA 0.134 4.473 4.340 -0.002 0.000 0.227 149 R C 1.321 177.640 176.300 0.030 0.000 0.905 149 R CA -0.268 55.842 56.100 0.017 0.000 1.067 149 R CB 0.568 30.878 30.300 0.015 0.000 1.078 149 R HN 0.377 nan 8.270 nan 0.000 0.516 150 R N 1.865 122.393 120.500 0.046 0.000 2.248 150 R HA 0.200 4.539 4.340 -0.002 0.000 0.328 150 R C -0.797 175.531 176.300 0.047 0.000 1.067 150 R CA -0.048 56.084 56.100 0.054 0.000 0.924 150 R CB 0.358 30.711 30.300 0.087 0.000 1.013 150 R HN 0.030 nan 8.270 nan 0.000 0.454 151 L N 7.246 128.488 121.223 0.030 0.000 2.337 151 L HA 0.251 4.590 4.340 -0.002 0.000 0.269 151 L C 0.801 177.682 176.870 0.019 0.000 1.018 151 L CA -0.353 54.503 54.840 0.027 0.000 0.876 151 L CB 1.409 43.479 42.059 0.017 0.000 1.236 151 L HN 0.697 nan 8.230 nan 0.000 0.436 152 L N 2.275 123.520 121.223 0.037 0.000 2.418 152 L HA 0.314 4.653 4.340 -0.002 0.000 0.218 152 L C 0.982 177.850 176.870 -0.003 0.000 1.125 152 L CA 0.375 55.236 54.840 0.036 0.000 0.835 152 L CB -0.005 42.100 42.059 0.076 0.000 0.953 152 L HN 0.807 nan 8.230 nan 0.000 0.454 153 G N -0.492 108.289 108.800 -0.031 0.000 2.333 153 G HA2 0.138 4.097 3.960 -0.002 0.000 0.330 153 G HA3 0.138 4.097 3.960 -0.002 0.000 0.330 153 G C -0.805 173.966 174.900 -0.214 0.000 1.465 153 G CA -0.356 44.648 45.100 -0.160 0.000 0.996 153 G HN -0.057 nan 8.290 nan 0.000 0.655 154 T N -1.595 112.782 114.554 -0.294 0.000 2.885 154 T HA 0.788 5.137 4.350 -0.002 0.000 0.285 154 T C -0.933 173.404 174.700 -0.605 0.000 1.019 154 T CA -0.734 61.201 62.100 -0.275 0.000 1.010 154 T CB 1.975 70.797 68.868 -0.076 0.000 1.022 154 T HN 0.673 nan 8.240 nan 0.000 0.466 155 Y N 0.479 120.513 120.300 -0.442 0.000 2.468 155 Y HA 0.730 5.279 4.550 -0.002 0.000 0.342 155 Y C -0.711 174.724 175.900 -0.776 0.000 1.021 155 Y CA -1.349 56.443 58.100 -0.513 0.000 1.079 155 Y CB 1.946 40.111 38.460 -0.492 0.000 1.226 155 Y HN 0.660 nan 8.280 nan 0.000 0.460 156 F N 1.571 121.480 119.950 -0.069 0.000 2.581 156 F HA 0.411 4.937 4.527 -0.003 0.000 0.311 156 F C -0.332 175.395 175.800 -0.122 0.000 1.113 156 F CA -1.180 56.765 58.000 -0.092 0.000 0.935 156 F CB 1.593 40.553 39.000 -0.067 0.000 1.232 156 F HN 0.251 nan 8.300 nan 0.000 0.445 157 R N 2.888 123.386 120.500 -0.003 0.000 2.267 157 R HA 0.586 4.925 4.340 -0.002 0.000 0.319 157 R C -1.652 174.569 176.300 -0.131 0.000 1.067 157 R CA -0.044 56.013 56.100 -0.073 0.000 0.936 157 R CB 0.811 31.011 30.300 -0.166 0.000 1.006 157 R HN 0.549 nan 8.270 nan 0.000 0.452 158 V N 3.562 123.373 119.914 -0.172 0.000 2.487 158 V HA 0.668 4.787 4.120 -0.002 0.000 0.298 158 V C -0.349 175.471 176.094 -0.457 0.000 1.028 158 V CA -0.836 61.198 62.300 -0.442 0.000 0.860 158 V CB 1.627 32.939 31.823 -0.851 0.000 0.991 158 V HN 0.891 nan 8.190 nan 0.000 0.427 159 A N 4.483 126.947 122.820 -0.593 0.000 2.393 159 A HA 0.936 5.255 4.320 -0.002 0.000 0.306 159 A C -1.354 175.653 177.584 -0.962 0.000 1.050 159 A CA -0.399 51.249 52.037 -0.647 0.000 0.724 159 A CB 1.154 19.954 19.000 -0.333 0.000 1.248 159 A HN 0.584 nan 8.150 nan 0.000 0.424 160 F N 0.976 120.502 119.950 -0.707 0.000 2.436 160 F HA 0.727 5.253 4.527 -0.002 0.000 0.340 160 F C -0.581 174.699 175.800 -0.867 0.000 1.113 160 F CA -0.454 57.051 58.000 -0.823 0.000 1.022 160 F CB 1.542 39.803 39.000 -1.231 0.000 1.128 160 F HN 0.413 nan 8.300 nan 0.000 0.466 161 F N 0.777 120.859 119.950 0.220 0.000 2.556 161 F HA 0.722 5.248 4.527 -0.002 0.000 0.314 161 F C 0.232 176.299 175.800 0.445 0.000 1.106 161 F CA -1.452 56.701 58.000 0.255 0.000 0.911 161 F CB 2.390 41.448 39.000 0.096 0.000 1.190 161 F HN 0.643 nan 8.300 nan 0.000 0.448 162 G N 1.054 110.128 108.800 0.458 0.000 2.314 162 G HA2 0.319 4.278 3.960 -0.002 0.000 0.286 162 G HA3 0.319 4.278 3.960 -0.002 0.000 0.286 162 G C 0.152 175.156 174.900 0.172 0.000 1.270 162 G CA -0.149 45.131 45.100 0.300 0.000 1.277 162 G HN 0.972 nan 8.290 nan 0.000 0.635 163 Q N 0.136 120.006 119.800 0.118 0.000 2.217 163 Q HA -0.035 4.304 4.340 -0.002 0.000 0.209 163 Q C 2.975 178.966 176.000 -0.016 0.000 0.988 163 Q CA 3.189 59.029 55.803 0.061 0.000 0.878 163 Q CB -0.691 28.073 28.738 0.043 0.000 0.909 163 Q HN 2.224 nan 8.270 nan 0.000 0.424 164 G N -1.629 107.141 108.800 -0.050 0.000 2.442 164 G HA2 0.032 3.991 3.960 -0.002 0.000 0.219 164 G HA3 0.032 3.991 3.960 -0.002 0.000 0.219 164 G C 1.364 176.113 174.900 -0.251 0.000 1.141 164 G CA 2.227 47.256 45.100 -0.119 0.000 0.763 164 G HN 1.161 nan 8.290 nan 0.000 0.554 165 F N -1.508 118.190 119.950 -0.419 0.000 2.740 165 F HA 0.606 5.132 4.527 -0.002 0.000 0.304 165 F C 1.920 177.180 175.800 -0.900 0.000 1.098 165 F CA -0.090 57.371 58.000 -0.898 0.000 1.258 165 F CB -0.084 38.079 39.000 -1.394 0.000 1.061 165 F HN 0.082 nan 8.300 nan 0.000 0.598 166 F N 0.007 119.801 119.950 -0.259 0.000 2.622 166 F HA 0.232 4.757 4.527 -0.002 0.000 0.288 166 F C 1.384 177.148 175.800 -0.061 0.000 1.120 166 F CA 0.325 58.247 58.000 -0.131 0.000 1.423 166 F CB -0.297 38.650 39.000 -0.088 0.000 1.127 166 F HN 0.312 nan 8.300 nan 0.000 0.588 167 E N 0.065 120.329 120.200 0.106 0.000 3.130 167 E HA -0.386 3.963 4.350 -0.002 0.000 0.381 167 E C 0.899 177.552 176.600 0.089 0.000 1.488 167 E CA 1.487 57.928 56.400 0.069 0.000 1.362 167 E CB -1.498 28.230 29.700 0.048 0.000 1.656 167 E HN 0.376 nan 8.360 nan 0.000 0.504 168 D N 1.674 122.121 120.400 0.078 0.000 2.265 168 D HA -0.153 4.485 4.640 -0.002 0.000 0.208 168 D C 1.459 177.809 176.300 0.083 0.000 0.977 168 D CA 1.619 55.662 54.000 0.071 0.000 0.871 168 D CB -0.242 40.598 40.800 0.066 0.000 0.925 168 D HN 0.241 nan 8.370 nan 0.000 0.485 169 E N 0.443 120.704 120.200 0.103 0.000 2.285 169 E HA -0.046 4.302 4.350 -0.002 0.000 0.194 169 E C -0.004 176.626 176.600 0.050 0.000 0.997 169 E CA 0.248 56.692 56.400 0.073 0.000 0.845 169 E CB -0.463 29.209 29.700 -0.046 0.000 0.782 169 E HN 0.519 nan 8.360 nan 0.000 0.491 170 D N -0.365 120.096 120.400 0.102 0.000 2.533 170 D HA 0.056 4.695 4.640 -0.002 0.000 0.236 170 D C 1.232 177.514 176.300 -0.030 0.000 1.137 170 D CA 1.600 55.644 54.000 0.072 0.000 0.867 170 D CB 0.328 41.208 40.800 0.134 0.000 1.170 170 D HN 0.193 nan 8.370 nan 0.000 0.474 171 G N 1.701 110.380 108.800 -0.202 0.000 2.267 171 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.257 171 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.257 171 G C 0.558 175.313 174.900 -0.241 0.000 0.998 171 G CA 0.693 45.660 45.100 -0.221 0.000 0.620 171 G HN 0.906 nan 8.290 nan 0.000 0.529 172 K N 1.074 121.379 120.400 -0.157 0.000 2.368 172 K HA 0.637 4.955 4.320 -0.002 0.000 0.282 172 K C 0.211 176.722 176.600 -0.150 0.000 1.035 172 K CA 0.522 56.739 56.287 -0.117 0.000 0.973 172 K CB 0.259 32.761 32.500 0.003 0.000 0.957 172 K HN 0.632 nan 8.250 nan 0.000 0.474 173 E N 0.921 120.981 120.200 -0.233 0.000 2.166 173 E HA 0.471 4.820 4.350 -0.002 0.000 0.275 173 E C -1.142 175.303 176.600 -0.259 0.000 0.941 173 E CA -0.631 55.666 56.400 -0.171 0.000 0.784 173 E CB 1.206 30.835 29.700 -0.119 0.000 1.115 173 E HN 0.631 nan 8.360 nan 0.000 0.399 174 Y N 1.169 121.510 120.300 0.070 0.000 2.524 174 Y HA 0.357 4.906 4.550 -0.002 0.000 0.344 174 Y C 0.101 176.114 175.900 0.188 0.000 1.012 174 Y CA -1.376 56.839 58.100 0.192 0.000 1.068 174 Y CB 1.208 39.910 38.460 0.402 0.000 1.249 174 Y HN 0.310 nan 8.280 nan 0.000 0.468 175 I N 2.621 123.401 120.570 0.350 0.000 2.371 175 I HA 0.097 4.266 4.170 -0.002 0.000 0.290 175 I C -0.754 175.641 176.117 0.463 0.000 1.028 175 I CA -1.001 60.444 61.300 0.242 0.000 1.345 175 I CB -0.323 37.673 38.000 -0.007 0.000 1.407 175 I HN 0.485 nan 8.210 nan 0.000 0.501 176 Y N 5.050 125.417 120.300 0.111 0.000 2.330 176 Y HA 0.355 4.904 4.550 -0.002 0.000 0.336 176 Y C 0.591 176.450 175.900 -0.068 0.000 1.036 176 Y CA -0.800 57.365 58.100 0.108 0.000 1.125 176 Y CB 1.368 39.894 38.460 0.110 0.000 1.194 176 Y HN 0.426 nan 8.280 nan 0.000 0.469 177 K N 3.691 124.045 120.400 -0.078 0.000 2.265 177 K HA 0.348 4.666 4.320 -0.002 0.000 0.267 177 K C -0.937 175.546 176.600 -0.195 0.000 0.994 177 K CA -0.474 55.548 56.287 -0.442 0.000 0.860 177 K CB 0.718 32.927 32.500 -0.486 0.000 1.099 177 K HN 0.576 nan 8.250 nan 0.000 0.448 178 E N 3.936 124.019 120.200 -0.195 0.000 2.244 178 E HA 0.385 4.734 4.350 -0.002 0.000 0.266 178 E C -2.553 174.007 176.600 -0.067 0.000 0.914 178 E CA -2.447 53.942 56.400 -0.019 0.000 0.794 178 E CB 1.551 31.352 29.700 0.169 0.000 1.210 178 E HN 0.497 nan 8.360 nan 0.000 0.414 179 P HA -0.032 nan 4.420 nan 0.000 0.269 179 P C 0.281 177.570 177.300 -0.018 0.000 1.209 179 P CA 0.056 63.140 63.100 -0.027 0.000 0.776 179 P CB 0.595 32.290 31.700 -0.008 0.000 0.876 180 K N 1.339 121.726 120.400 -0.022 0.000 1.691 180 K HA -0.253 4.066 4.320 -0.002 0.000 0.123 180 K C 0.801 177.403 176.600 0.002 0.000 1.045 180 K CA 1.553 57.836 56.287 -0.006 0.000 0.330 180 K CB -1.912 30.590 32.500 0.003 0.000 0.652 180 K HN 0.385 nan 8.250 nan 0.000 0.869 181 L N 2.376 123.608 121.223 0.015 0.000 2.984 181 L HA 0.120 4.458 4.340 -0.002 0.000 0.246 181 L C -0.073 176.827 176.870 0.049 0.000 1.268 181 L CA -0.287 54.568 54.840 0.025 0.000 1.054 181 L CB 0.311 42.380 42.059 0.017 0.000 1.393 181 L HN 0.317 nan 8.230 nan 0.000 0.532 182 T N 3.003 117.603 114.554 0.077 0.000 2.704 182 T HA 0.028 4.377 4.350 -0.002 0.000 0.271 182 T C -2.173 172.656 174.700 0.214 0.000 1.000 182 T CA -0.500 61.672 62.100 0.121 0.000 1.216 182 T CB -0.106 68.848 68.868 0.144 0.000 0.961 182 T HN 0.076 nan 8.240 nan 0.000 0.515 183 P HA 0.164 nan 4.420 nan 0.000 0.274 183 P C 1.291 178.653 177.300 0.104 0.000 1.231 183 P CA -0.727 62.435 63.100 0.104 0.000 0.790 183 P CB 0.676 32.389 31.700 0.022 0.000 0.951 184 L N 1.764 123.074 121.223 0.145 0.000 2.021 184 L HA -0.275 4.064 4.340 -0.002 0.000 0.215 184 L C 2.041 178.845 176.870 -0.110 0.000 1.074 184 L CA 2.913 57.773 54.840 0.033 0.000 0.760 184 L CB -0.871 41.254 42.059 0.110 0.000 0.889 184 L HN 0.430 nan 8.230 nan 0.000 0.433 185 S N -1.016 114.654 115.700 -0.050 0.000 2.387 185 S HA -0.308 4.161 4.470 -0.002 0.000 0.230 185 S C 1.713 176.265 174.600 -0.080 0.000 1.035 185 S CA 1.735 59.900 58.200 -0.058 0.000 1.014 185 S CB -0.453 62.727 63.200 -0.032 0.000 0.836 185 S HN 0.647 nan 8.310 nan 0.000 0.466 186 E N 1.012 121.161 120.200 -0.086 0.000 2.086 186 E HA 0.028 4.377 4.350 -0.002 0.000 0.190 186 E C 2.071 178.592 176.600 -0.132 0.000 0.975 186 E CA 0.668 57.018 56.400 -0.084 0.000 0.813 186 E CB -0.201 29.469 29.700 -0.050 0.000 0.768 186 E HN 0.613 nan 8.360 nan 0.000 0.457 187 I N 0.464 120.890 120.570 -0.241 0.000 2.315 187 I HA -0.236 3.933 4.170 -0.002 0.000 0.248 187 I C 2.066 178.036 176.117 -0.244 0.000 1.117 187 I CA 0.877 61.995 61.300 -0.303 0.000 1.404 187 I CB -0.094 37.537 38.000 -0.615 0.000 1.071 187 I HN 0.114 nan 8.210 nan 0.000 0.419 188 S N 0.992 116.543 115.700 -0.248 0.000 2.414 188 S HA -0.296 4.173 4.470 -0.002 0.000 0.225 188 S C 1.804 176.353 174.600 -0.086 0.000 1.041 188 S CA 1.948 60.055 58.200 -0.157 0.000 1.114 188 S CB -0.490 62.635 63.200 -0.126 0.000 1.064 188 S HN 0.538 nan 8.310 nan 0.000 0.420 189 Q N 0.701 120.458 119.800 -0.072 0.000 2.082 189 Q HA -0.235 4.104 4.340 -0.002 0.000 0.211 189 Q C 2.257 178.238 176.000 -0.031 0.000 1.002 189 Q CA 1.821 57.598 55.803 -0.043 0.000 0.868 189 Q CB -0.715 27.997 28.738 -0.042 0.000 0.931 189 Q HN 0.592 nan 8.270 nan 0.000 0.414 190 R N 0.577 121.050 120.500 -0.045 0.000 2.127 190 R HA -0.093 4.246 4.340 -0.002 0.000 0.238 190 R C 2.274 178.572 176.300 -0.005 0.000 1.134 190 R CA 0.935 57.016 56.100 -0.032 0.000 0.975 190 R CB -0.139 30.137 30.300 -0.040 0.000 0.865 190 R HN 0.261 nan 8.270 nan 0.000 0.447 191 L N 0.046 121.285 121.223 0.026 0.000 2.270 191 L HA -0.070 4.268 4.340 -0.002 0.000 0.210 191 L C 2.005 179.001 176.870 0.211 0.000 1.104 191 L CA -0.086 54.845 54.840 0.152 0.000 0.804 191 L CB -0.287 41.869 42.059 0.162 0.000 0.937 191 L HN 0.221 nan 8.230 nan 0.000 0.450 192 L N 1.106 122.391 121.223 0.103 0.000 1.937 192 L HA -0.203 4.136 4.340 -0.002 0.000 0.213 192 L C 3.006 179.910 176.870 0.057 0.000 1.077 192 L CA 2.655 57.550 54.840 0.092 0.000 0.758 192 L CB -1.226 40.853 42.059 0.033 0.000 0.888 192 L HN 0.165 nan 8.230 nan 0.000 0.433 193 K N -0.514 119.890 120.400 0.008 0.000 2.242 193 K HA -0.234 4.085 4.320 -0.002 0.000 0.206 193 K C 1.975 178.535 176.600 -0.067 0.000 1.045 193 K CA 2.170 58.442 56.287 -0.026 0.000 0.930 193 K CB -1.546 30.934 32.500 -0.034 0.000 0.726 193 K HN 0.446 nan 8.250 nan 0.000 0.462 194 L N -1.664 119.507 121.223 -0.088 0.000 2.102 194 L HA 0.184 4.523 4.340 -0.002 0.000 0.202 194 L C 2.142 178.788 176.870 -0.373 0.000 1.076 194 L CA 1.580 56.272 54.840 -0.247 0.000 0.761 194 L CB -0.194 41.670 42.059 -0.324 0.000 0.921 194 L HN 0.447 nan 8.230 nan 0.000 0.444 195 Y N -1.375 118.873 120.300 -0.086 0.000 2.462 195 Y HA 0.140 4.689 4.550 -0.002 0.000 0.261 195 Y C 2.445 178.254 175.900 -0.152 0.000 1.146 195 Y CA 0.580 58.568 58.100 -0.187 0.000 1.283 195 Y CB 0.222 38.734 38.460 0.086 0.000 1.090 195 Y HN 0.136 nan 8.280 nan 0.000 0.526 196 S N -0.288 115.439 115.700 0.045 0.000 2.406 196 S HA -0.117 4.352 4.470 -0.002 0.000 0.224 196 S C 1.122 175.706 174.600 -0.027 0.000 1.030 196 S CA 1.050 59.272 58.200 0.037 0.000 0.958 196 S CB -0.094 63.128 63.200 0.036 0.000 0.811 196 S HN 0.415 nan 8.310 nan 0.000 0.489 197 D N 1.533 121.884 120.400 -0.082 0.000 2.348 197 D HA 0.080 4.719 4.640 -0.002 0.000 0.216 197 D C 1.851 178.061 176.300 -0.150 0.000 0.970 197 D CA 0.964 54.904 54.000 -0.100 0.000 0.889 197 D CB -0.058 40.678 40.800 -0.106 0.000 0.912 197 D HN 0.488 nan 8.370 nan 0.000 0.524 198 K N 0.025 120.266 120.400 -0.266 0.000 2.306 198 K HA 0.153 4.472 4.320 -0.002 0.000 0.200 198 K C 0.977 177.421 176.600 -0.260 0.000 1.083 198 K CA 0.232 56.281 56.287 -0.397 0.000 0.959 198 K CB -0.292 31.757 32.500 -0.751 0.000 0.994 198 K HN 0.054 nan 8.250 nan 0.000 0.492 199 F N 1.180 121.151 119.950 0.036 0.000 2.855 199 F HA 0.537 5.063 4.527 -0.002 0.000 0.317 199 F C 1.030 176.836 175.800 0.010 0.000 1.169 199 F CA -1.206 56.796 58.000 0.004 0.000 1.299 199 F CB 0.153 39.132 39.000 -0.035 0.000 0.962 199 F HN 0.390 nan 8.300 nan 0.000 0.506 200 G N 0.482 109.362 108.800 0.132 0.000 2.797 200 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.686 200 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.686 200 G C 0.783 175.737 174.900 0.090 0.000 1.452 200 G CA -0.083 45.070 45.100 0.089 0.000 0.986 200 G HN 0.274 nan 8.290 nan 0.000 0.595 201 S N 1.476 117.210 115.700 0.057 0.000 2.365 201 S HA -0.147 4.322 4.470 -0.002 0.000 0.221 201 S C 1.789 176.425 174.600 0.060 0.000 1.037 201 S CA 2.260 60.489 58.200 0.047 0.000 1.060 201 S CB -0.274 62.942 63.200 0.027 0.000 0.974 201 S HN 0.855 nan 8.310 nan 0.000 0.427 202 E N 1.450 121.691 120.200 0.070 0.000 2.512 202 E HA 0.088 4.437 4.350 -0.002 0.000 0.195 202 E C 0.822 177.530 176.600 0.181 0.000 1.083 202 E CA 0.209 56.661 56.400 0.086 0.000 0.873 202 E CB -0.606 29.149 29.700 0.091 0.000 0.897 202 E HN 0.621 nan 8.360 nan 0.000 0.514 203 N N -0.553 118.255 118.700 0.180 0.000 2.356 203 N HA 0.047 4.786 4.740 -0.002 0.000 0.178 203 N C -0.539 175.115 175.510 0.239 0.000 1.075 203 N CA -0.034 53.178 53.050 0.270 0.000 0.889 203 N CB 0.889 39.474 38.487 0.164 0.000 0.999 203 N HN -0.078 nan 8.380 nan 0.000 0.464 204 V N 1.792 121.782 119.914 0.125 0.000 2.383 204 V HA 0.273 4.392 4.120 -0.002 0.000 0.275 204 V C 0.001 176.038 176.094 -0.096 0.000 1.036 204 V CA -0.852 61.493 62.300 0.076 0.000 0.889 204 V CB 0.749 32.665 31.823 0.155 0.000 0.985 204 V HN 0.101 nan 8.190 nan 0.000 0.459 205 K N 4.834 125.089 120.400 -0.241 0.000 2.259 205 K HA 0.796 5.115 4.320 -0.002 0.000 0.249 205 K C -0.915 175.563 176.600 -0.203 0.000 0.942 205 K CA -0.919 55.143 56.287 -0.375 0.000 0.816 205 K CB 2.194 34.222 32.500 -0.786 0.000 1.155 205 K HN 0.477 nan 8.250 nan 0.000 0.428 206 M N 2.618 122.144 119.600 -0.124 0.000 2.149 206 M HA 0.459 4.938 4.480 -0.002 0.000 0.342 206 M C -0.373 175.923 176.300 -0.006 0.000 1.068 206 M CA -1.328 53.950 55.300 -0.036 0.000 0.991 206 M CB 0.833 33.411 32.600 -0.036 0.000 1.596 206 M HN 0.682 nan 8.290 nan 0.000 0.439 207 I N 3.906 124.507 120.570 0.052 0.000 2.308 207 I HA 0.102 4.271 4.170 -0.002 0.000 0.293 207 I C 0.353 176.472 176.117 0.003 0.000 1.078 207 I CA -0.047 61.284 61.300 0.051 0.000 1.292 207 I CB 0.218 38.260 38.000 0.071 0.000 1.423 207 I HN 0.574 nan 8.210 nan 0.000 0.493 208 Q N 6.182 125.979 119.800 -0.005 0.000 2.901 208 Q HA 0.293 4.631 4.340 -0.002 0.000 0.265 208 Q C -0.880 175.118 176.000 -0.005 0.000 1.263 208 Q CA -0.182 55.614 55.803 -0.011 0.000 1.088 208 Q CB 0.757 29.488 28.738 -0.012 0.000 1.339 208 Q HN 0.512 nan 8.270 nan 0.000 0.546 209 D N -0.349 120.045 120.400 -0.010 0.000 2.745 209 D HA 0.042 4.681 4.640 -0.002 0.000 0.221 209 D C -0.128 176.166 176.300 -0.009 0.000 1.237 209 D CA -0.159 53.841 54.000 0.000 0.000 0.781 209 D CB 1.740 42.537 40.800 -0.006 0.000 1.575 209 D HN 0.243 nan 8.370 nan 0.000 0.482 210 S N 0.738 116.454 115.700 0.028 0.000 2.540 210 S HA 0.312 4.781 4.470 -0.002 0.000 0.218 210 S C 1.155 175.820 174.600 0.109 0.000 0.977 210 S CA -0.065 58.151 58.200 0.027 0.000 0.918 210 S CB 0.571 63.846 63.200 0.125 0.000 0.806 210 S HN 0.482 nan 8.310 nan 0.000 0.496 211 G N 1.513 110.349 108.800 0.060 0.000 2.491 211 G HA2 0.427 4.386 3.960 -0.002 0.000 0.242 211 G HA3 0.427 4.386 3.960 -0.002 0.000 0.242 211 G C 0.041 174.942 174.900 0.002 0.000 1.266 211 G CA -0.409 44.706 45.100 0.025 0.000 0.844 211 G HN 0.666 nan 8.290 nan 0.000 0.571 212 K N 0.820 121.214 120.400 -0.010 0.000 2.430 212 K HA 0.407 4.726 4.320 -0.002 0.000 0.280 212 K C 0.237 176.805 176.600 -0.053 0.000 1.063 212 K CA 0.162 56.443 56.287 -0.011 0.000 1.071 212 K CB 0.613 33.099 32.500 -0.023 0.000 0.899 212 K HN 1.397 nan 8.250 nan 0.000 0.473 213 V N 3.324 123.187 119.914 -0.085 0.000 2.472 213 V HA 0.525 4.643 4.120 -0.002 0.000 0.290 213 V C -0.152 175.828 176.094 -0.190 0.000 1.037 213 V CA -0.731 61.451 62.300 -0.196 0.000 0.908 213 V CB 1.097 32.685 31.823 -0.390 0.000 0.985 213 V HN 1.037 nan 8.190 nan 0.000 0.454 214 N N 5.344 123.944 118.700 -0.166 0.000 2.438 214 N HA 0.554 5.293 4.740 -0.002 0.000 0.282 214 N C -2.364 173.043 175.510 -0.171 0.000 1.037 214 N CA -1.736 51.242 53.050 -0.120 0.000 0.942 214 N CB 1.809 40.252 38.487 -0.073 0.000 1.136 214 N HN 0.350 nan 8.380 nan 0.000 0.481 215 P HA -0.134 nan 4.420 nan 0.000 0.225 215 P C 1.104 178.338 177.300 -0.109 0.000 1.148 215 P CA 1.258 64.279 63.100 -0.132 0.000 0.779 215 P CB -0.079 31.618 31.700 -0.005 0.000 0.780 216 K N 0.548 120.900 120.400 -0.080 0.000 2.589 216 K HA -0.125 4.194 4.320 -0.002 0.000 0.195 216 K C 0.738 177.295 176.600 -0.071 0.000 1.040 216 K CA 1.641 57.892 56.287 -0.060 0.000 0.950 216 K CB -1.460 31.013 32.500 -0.044 0.000 0.781 216 K HN 0.482 nan 8.250 nan 0.000 0.486 217 D N -1.568 118.766 120.400 -0.109 0.000 3.007 217 D HA 0.188 4.826 4.640 -0.002 0.000 0.363 217 D C -0.967 175.243 176.300 -0.149 0.000 1.474 217 D CA -0.456 53.484 54.000 -0.100 0.000 0.767 217 D CB -0.716 40.036 40.800 -0.080 0.000 1.227 217 D HN 0.159 nan 8.370 nan 0.000 0.471 218 L N 1.058 122.160 121.223 -0.202 0.000 2.329 218 L HA 0.307 4.646 4.340 -0.002 0.000 0.279 218 L C 0.177 176.978 176.870 -0.115 0.000 1.014 218 L CA -0.580 54.064 54.840 -0.328 0.000 0.814 218 L CB 1.849 43.516 42.059 -0.652 0.000 1.257 218 L HN -0.108 nan 8.230 nan 0.000 0.424 219 D N 1.027 121.470 120.400 0.071 0.000 2.349 219 D HA -0.002 4.637 4.640 -0.002 0.000 0.266 219 D C 0.778 177.189 176.300 0.185 0.000 1.293 219 D CA 0.343 54.461 54.000 0.196 0.000 0.926 219 D CB 0.884 41.925 40.800 0.402 0.000 1.090 219 D HN 0.520 nan 8.370 nan 0.000 0.502 220 S N 2.995 118.732 115.700 0.061 0.000 2.528 220 S HA -0.192 4.276 4.470 -0.002 0.000 0.244 220 S C 2.105 176.708 174.600 0.004 0.000 0.982 220 S CA 1.406 59.629 58.200 0.038 0.000 0.953 220 S CB -0.156 63.046 63.200 0.003 0.000 0.754 220 S HN 0.704 nan 8.310 nan 0.000 0.529 221 K N 0.338 120.698 120.400 -0.067 0.000 2.155 221 K HA 0.088 4.407 4.320 -0.002 0.000 0.203 221 K C 0.483 176.896 176.600 -0.312 0.000 1.052 221 K CA 0.819 56.941 56.287 -0.275 0.000 0.948 221 K CB -0.508 31.681 32.500 -0.517 0.000 0.728 221 K HN 0.489 nan 8.250 nan 0.000 0.448 222 Y N -0.586 119.805 120.300 0.152 0.000 2.496 222 Y HA 0.587 5.136 4.550 -0.001 0.000 0.331 222 Y C 0.614 176.606 175.900 0.153 0.000 1.140 222 Y CA -2.004 56.140 58.100 0.073 0.000 1.166 222 Y CB 1.858 40.246 38.460 -0.119 0.000 1.249 222 Y HN 0.127 nan 8.280 nan 0.000 0.479 223 A N 2.276 125.205 122.820 0.182 0.000 2.309 223 A HA 0.473 4.792 4.320 -0.002 0.000 0.290 223 A C -1.486 176.281 177.584 0.304 0.000 1.206 223 A CA -0.339 51.806 52.037 0.179 0.000 0.850 223 A CB -0.728 18.156 19.000 -0.193 0.000 1.118 223 A HN 0.719 nan 8.150 nan 0.000 0.523 224 Y N 1.989 122.544 120.300 0.424 0.000 2.320 224 Y HA 0.541 5.090 4.550 -0.002 0.000 0.334 224 Y C 0.183 176.324 175.900 0.402 0.000 1.055 224 Y CA -0.448 57.869 58.100 0.363 0.000 1.143 224 Y CB 1.474 40.108 38.460 0.291 0.000 1.193 224 Y HN 0.485 nan 8.280 nan 0.000 0.477 225 I N 3.315 124.079 120.570 0.323 0.000 2.406 225 I HA 0.265 4.433 4.170 -0.002 0.000 0.290 225 I C -0.643 175.497 176.117 0.037 0.000 0.999 225 I CA -0.763 60.592 61.300 0.091 0.000 1.124 225 I CB 1.782 39.801 38.000 0.032 0.000 1.289 225 I HN 0.523 nan 8.210 nan 0.000 0.441 226 Q N 5.944 125.731 119.800 -0.022 0.000 2.325 226 Q HA 0.571 4.910 4.340 -0.002 0.000 0.262 226 Q C -1.711 174.187 176.000 -0.169 0.000 0.968 226 Q CA -0.598 55.190 55.803 -0.025 0.000 0.877 226 Q CB 2.096 30.901 28.738 0.111 0.000 1.253 226 Q HN 0.553 nan 8.270 nan 0.000 0.448 227 V N 3.748 123.569 119.914 -0.153 0.000 2.407 227 V HA 0.420 4.539 4.120 -0.002 0.000 0.291 227 V C -0.528 175.504 176.094 -0.103 0.000 1.018 227 V CA -0.553 61.637 62.300 -0.182 0.000 0.842 227 V CB 1.796 33.478 31.823 -0.236 0.000 0.996 227 V HN 0.796 nan 8.190 nan 0.000 0.426 228 T N 4.021 118.516 114.554 -0.099 0.000 2.812 228 T HA 0.349 4.697 4.350 -0.002 0.000 0.282 228 T C -0.310 174.427 174.700 0.061 0.000 0.990 228 T CA -0.320 61.703 62.100 -0.127 0.000 0.960 228 T CB 0.698 69.252 68.868 -0.522 0.000 0.948 228 T HN 0.746 nan 8.240 nan 0.000 0.438 229 H N 3.234 122.364 119.070 0.100 0.000 2.886 229 H HA 0.392 4.947 4.556 -0.002 0.000 0.329 229 H C -0.326 174.940 175.328 -0.102 0.000 1.044 229 H CA 0.148 56.174 56.048 -0.037 0.000 1.456 229 H CB 0.522 30.282 29.762 -0.004 0.000 1.464 229 H HN 0.495 nan 8.280 nan 0.000 0.573 230 V N 4.216 123.664 119.914 -0.776 0.000 3.078 230 V HA 0.594 4.713 4.120 -0.002 0.000 0.311 230 V C -0.167 175.653 176.094 -0.457 0.000 1.138 230 V CA -1.066 60.994 62.300 -0.400 0.000 1.007 230 V CB 2.044 33.798 31.823 -0.116 0.000 1.045 230 V HN 0.752 nan 8.190 nan 0.000 0.432 231 I N -1.521 118.972 120.570 -0.129 0.000 2.892 231 I HA 0.826 4.995 4.170 -0.002 0.000 0.306 231 I C -2.917 173.176 176.117 -0.040 0.000 1.078 231 I CA -2.838 58.436 61.300 -0.043 0.000 1.032 231 I CB 2.343 40.336 38.000 -0.011 0.000 1.229 231 I HN 0.377 nan 8.210 nan 0.000 0.435 232 P HA 0.089 nan 4.420 nan 0.000 0.265 232 P C -1.349 175.565 177.300 -0.644 0.000 1.193 232 P CA 0.518 63.221 63.100 -0.660 0.000 0.765 232 P CB 0.123 31.514 31.700 -0.514 0.000 0.823 233 F N 4.595 123.931 119.950 -1.022 0.000 2.508 233 F HA 0.699 5.225 4.527 -0.002 0.000 0.325 233 F C -1.293 173.895 175.800 -1.020 0.000 1.090 233 F CA -0.586 56.962 58.000 -0.755 0.000 0.945 233 F CB 0.958 39.711 39.000 -0.411 0.000 1.156 233 F HN 0.139 nan 8.300 nan 0.000 0.463 234 F N 2.828 122.087 119.950 -1.151 0.000 2.608 234 F HA 0.301 4.826 4.527 -0.002 0.000 0.309 234 F C -0.598 174.680 175.800 -0.870 0.000 1.103 234 F CA -1.182 56.399 58.000 -0.698 0.000 0.954 234 F CB 1.338 40.105 39.000 -0.389 0.000 1.267 234 F HN 0.476 nan 8.300 nan 0.000 0.444 235 D N 0.393 120.676 120.400 -0.196 0.000 2.451 235 D HA 0.429 5.068 4.640 -0.002 0.000 0.259 235 D C 1.105 177.370 176.300 -0.057 0.000 1.201 235 D CA 0.138 54.086 54.000 -0.087 0.000 1.028 235 D CB 0.178 41.022 40.800 0.073 0.000 1.095 235 D HN 0.659 nan 8.370 nan 0.000 0.539 236 E N -0.300 119.884 120.200 -0.025 0.000 2.110 236 E HA -0.236 4.113 4.350 -0.002 0.000 0.193 236 E C 1.812 178.395 176.600 -0.028 0.000 0.988 236 E CA 1.899 58.282 56.400 -0.028 0.000 0.804 236 E CB -0.797 28.897 29.700 -0.010 0.000 0.745 236 E HN 0.609 nan 8.360 nan 0.000 0.458 237 K N -0.028 120.365 120.400 -0.012 0.000 2.057 237 K HA -0.188 4.131 4.320 -0.002 0.000 0.207 237 K C 2.224 178.805 176.600 -0.032 0.000 1.049 237 K CA 1.620 57.899 56.287 -0.013 0.000 0.931 237 K CB -0.102 32.401 32.500 0.004 0.000 0.714 237 K HN 0.515 nan 8.250 nan 0.000 0.440 238 E N 0.632 120.814 120.200 -0.030 0.000 2.107 238 E HA -0.117 4.232 4.350 -0.002 0.000 0.191 238 E C 2.011 178.495 176.600 -0.193 0.000 0.982 238 E CA 0.828 57.185 56.400 -0.071 0.000 0.809 238 E CB -0.014 29.713 29.700 0.046 0.000 0.756 238 E HN 0.291 nan 8.360 nan 0.000 0.459 239 L N 0.560 121.690 121.223 -0.155 0.000 2.353 239 L HA -0.230 4.109 4.340 -0.002 0.000 0.220 239 L C 2.804 179.590 176.870 -0.140 0.000 1.133 239 L CA 1.375 56.104 54.840 -0.186 0.000 0.798 239 L CB -0.487 41.505 42.059 -0.112 0.000 0.922 239 L HN 0.250 nan 8.230 nan 0.000 0.445 240 Q N -0.121 119.619 119.800 -0.100 0.000 2.297 240 Q HA -0.089 4.250 4.340 -0.002 0.000 0.203 240 Q C 1.906 177.864 176.000 -0.069 0.000 0.931 240 Q CA 0.751 56.513 55.803 -0.069 0.000 0.885 240 Q CB -0.317 28.395 28.738 -0.043 0.000 0.991 240 Q HN 0.559 nan 8.270 nan 0.000 0.498 241 E N 0.054 120.205 120.200 -0.082 0.000 2.216 241 E HA 0.022 4.370 4.350 -0.002 0.000 0.192 241 E C 0.252 176.797 176.600 -0.092 0.000 0.988 241 E CA 0.325 56.684 56.400 -0.068 0.000 0.834 241 E CB 0.268 29.935 29.700 -0.054 0.000 0.772 241 E HN 0.411 nan 8.360 nan 0.000 0.479 242 R N 1.202 121.601 120.500 -0.168 0.000 2.287 242 R HA 0.213 4.551 4.340 -0.002 0.000 0.316 242 R C 0.569 176.772 176.300 -0.161 0.000 1.050 242 R CA -0.216 55.762 56.100 -0.203 0.000 0.983 242 R CB 0.798 30.844 30.300 -0.423 0.000 1.140 242 R HN -0.066 nan 8.270 nan 0.000 0.528 243 K N 0.292 120.647 120.400 -0.075 0.000 2.202 243 K HA 0.011 4.330 4.320 -0.002 0.000 0.201 243 K C 1.094 177.681 176.600 -0.022 0.000 1.051 243 K CA 0.641 56.901 56.287 -0.046 0.000 0.977 243 K CB 0.199 32.688 32.500 -0.017 0.000 0.792 243 K HN 0.495 nan 8.250 nan 0.000 0.469 244 T N -0.393 114.166 114.554 0.009 0.000 2.899 244 T HA 0.157 4.505 4.350 -0.002 0.000 0.284 244 T C 1.140 175.866 174.700 0.044 0.000 1.004 244 T CA -0.517 61.614 62.100 0.052 0.000 1.043 244 T CB 1.994 70.930 68.868 0.113 0.000 1.013 244 T HN -0.041 nan 8.240 nan 0.000 0.518 245 E N 0.470 120.714 120.200 0.073 0.000 2.118 245 E HA -0.105 4.243 4.350 -0.002 0.000 0.195 245 E C 1.419 178.075 176.600 0.094 0.000 0.992 245 E CA 1.240 57.684 56.400 0.072 0.000 0.804 245 E CB -0.604 29.149 29.700 0.088 0.000 0.741 245 E HN 0.754 nan 8.360 nan 0.000 0.458 246 F N 1.237 121.207 119.950 0.033 0.000 2.171 246 F HA -0.070 4.455 4.527 -0.002 0.000 0.300 246 F C 1.832 177.669 175.800 0.062 0.000 1.090 246 F CA 1.642 59.670 58.000 0.047 0.000 1.293 246 F CB -0.014 39.002 39.000 0.026 0.000 1.013 246 F HN 0.043 nan 8.300 nan 0.000 0.486 247 E N -0.254 119.998 120.200 0.088 0.000 2.268 247 E HA -0.128 4.221 4.350 -0.002 0.000 0.195 247 E C 1.691 178.194 176.600 -0.162 0.000 0.995 247 E CA 0.550 56.939 56.400 -0.018 0.000 0.836 247 E CB -0.077 29.633 29.700 0.016 0.000 0.763 247 E HN 0.421 nan 8.360 nan 0.000 0.491 248 R N -0.336 120.072 120.500 -0.153 0.000 2.356 248 R HA 0.173 4.511 4.340 -0.002 0.000 0.234 248 R C 0.592 176.946 176.300 0.090 0.000 0.929 248 R CA 0.125 56.156 56.100 -0.115 0.000 1.084 248 R CB 0.621 30.869 30.300 -0.086 0.000 1.105 248 R HN -0.082 nan 8.270 nan 0.000 0.515 249 S N -1.019 114.643 115.700 -0.063 0.000 2.900 249 S HA 0.106 4.575 4.470 -0.002 0.000 0.253 249 S C -0.872 173.658 174.600 -0.117 0.000 1.029 249 S CA -0.445 57.724 58.200 -0.051 0.000 1.096 249 S CB 0.376 63.536 63.200 -0.067 0.000 1.067 249 S HN 0.311 nan 8.310 nan 0.000 0.610 250 H N 1.700 120.604 119.070 -0.276 0.000 2.865 250 H HA 0.458 5.012 4.556 -0.002 0.000 0.362 250 H C -0.678 174.618 175.328 -0.054 0.000 1.114 250 H CA -0.310 55.586 56.048 -0.253 0.000 1.208 250 H CB 0.456 29.857 29.762 -0.602 0.000 1.727 250 H HN -0.086 nan 8.280 nan 0.000 0.534 251 N N 2.802 121.185 118.700 -0.528 0.000 2.696 251 N HA -0.170 4.569 4.740 -0.002 0.000 0.256 251 N C -0.731 174.753 175.510 -0.042 0.000 1.031 251 N CA 1.399 54.314 53.050 -0.225 0.000 0.730 251 N CB -1.333 37.079 38.487 -0.125 0.000 0.894 251 N HN 0.629 nan 8.380 nan 0.000 0.544 252 I N -3.292 117.268 120.570 -0.017 0.000 2.354 252 I HA 0.475 4.644 4.170 -0.002 0.000 0.292 252 I C 1.032 177.110 176.117 -0.064 0.000 0.989 252 I CA -0.778 60.464 61.300 -0.096 0.000 1.188 252 I CB 2.243 40.086 38.000 -0.261 0.000 1.342 252 I HN 0.019 nan 8.210 nan 0.000 0.457 253 R N 4.098 124.500 120.500 -0.163 0.000 2.369 253 R HA 0.350 4.689 4.340 -0.002 0.000 0.210 253 R C 0.235 176.494 176.300 -0.069 0.000 0.881 253 R CA -0.173 55.924 56.100 -0.006 0.000 1.031 253 R CB 0.774 31.077 30.300 0.005 0.000 1.184 253 R HN 0.673 nan 8.270 nan 0.000 0.581 254 R N 0.131 120.374 120.500 -0.430 0.000 2.562 254 R HA 0.373 4.712 4.340 -0.002 0.000 0.298 254 R C -1.375 174.504 176.300 -0.701 0.000 0.961 254 R CA -0.422 55.493 56.100 -0.308 0.000 0.881 254 R CB 1.562 31.808 30.300 -0.091 0.000 1.159 254 R HN -0.122 nan 8.270 nan 0.000 0.450 255 F N 1.615 121.493 119.950 -0.120 0.000 2.611 255 F HA 0.588 5.114 4.527 -0.002 0.000 0.324 255 F C 0.191 175.921 175.800 -0.116 0.000 1.061 255 F CA -1.044 56.875 58.000 -0.135 0.000 0.954 255 F CB 2.129 41.043 39.000 -0.143 0.000 1.301 255 F HN 0.130 nan 8.300 nan 0.000 0.482 256 M N 3.268 122.932 119.600 0.107 0.000 2.433 256 M HA 0.589 5.068 4.480 -0.002 0.000 0.290 256 M C -2.089 174.306 176.300 0.159 0.000 1.173 256 M CA -0.558 54.756 55.300 0.023 0.000 0.905 256 M CB 2.648 35.252 32.600 0.008 0.000 1.692 256 M HN 0.712 nan 8.290 nan 0.000 0.462 257 F N 0.691 120.594 119.950 -0.078 0.000 2.626 257 F HA 0.753 5.278 4.527 -0.003 0.000 0.311 257 F C -1.506 174.277 175.800 -0.027 0.000 1.088 257 F CA -0.736 57.240 58.000 -0.039 0.000 0.949 257 F CB 1.472 40.453 39.000 -0.031 0.000 1.322 257 F HN 0.567 nan 8.300 nan 0.000 0.461 258 E N 2.843 123.020 120.200 -0.038 0.000 2.195 258 E HA 0.498 4.847 4.350 -0.002 0.000 0.271 258 E C -1.312 175.292 176.600 0.008 0.000 0.923 258 E CA -1.106 55.220 56.400 -0.124 0.000 0.790 258 E CB 2.496 32.183 29.700 -0.022 0.000 1.155 258 E HN 0.691 nan 8.360 nan 0.000 0.402 259 M N 3.929 123.506 119.600 -0.037 0.000 2.326 259 M HA 0.383 4.862 4.480 -0.002 0.000 0.306 259 M C -2.595 173.785 176.300 0.134 0.000 1.054 259 M CA -2.276 53.078 55.300 0.091 0.000 0.922 259 M CB 2.127 34.770 32.600 0.070 0.000 1.632 259 M HN 0.240 nan 8.290 nan 0.000 0.436 260 P HA 0.268 nan 4.420 nan 0.000 0.276 260 P C -1.601 175.818 177.300 0.198 0.000 1.235 260 P CA 0.147 63.307 63.100 0.100 0.000 0.772 260 P CB 0.105 31.847 31.700 0.069 0.000 0.871 261 F N -0.372 119.576 119.950 -0.003 0.000 2.662 261 F HA 0.719 5.245 4.527 -0.002 0.000 0.312 261 F C -1.065 174.739 175.800 0.006 0.000 1.113 261 F CA -0.972 57.026 58.000 -0.004 0.000 0.951 261 F CB 1.371 40.356 39.000 -0.024 0.000 1.344 261 F HN 0.303 nan 8.300 nan 0.000 0.462 262 T N -0.321 114.304 114.554 0.117 0.000 2.856 262 T HA 0.562 4.911 4.350 -0.002 0.000 0.283 262 T C -0.613 174.219 174.700 0.221 0.000 1.008 262 T CA -0.657 61.462 62.100 0.032 0.000 0.997 262 T CB 1.966 70.852 68.868 0.031 0.000 0.992 262 T HN 0.914 nan 8.240 nan 0.000 0.454 268 Q N 0.880 120.703 119.800 0.038 0.000 2.348 268 Q HA 0.694 5.033 4.340 -0.002 0.000 0.265 268 Q C -0.066 175.944 176.000 0.015 0.000 0.998 268 Q CA -0.437 55.381 55.803 0.025 0.000 0.831 268 Q CB 2.544 31.299 28.738 0.029 0.000 1.251 268 Q HN 0.409 nan 8.270 nan 0.000 0.456 269 G N 1.732 110.536 108.800 0.007 0.000 3.212 269 G HA2 0.709 4.668 3.960 -0.002 0.000 0.188 269 G HA3 0.709 4.668 3.960 -0.002 0.000 0.188 269 G C -0.480 174.423 174.900 0.006 0.000 1.254 269 G CA -0.484 44.619 45.100 0.004 0.000 0.957 269 G HN 0.639 nan 8.290 nan 0.000 0.596 270 G N -1.466 107.335 108.800 0.001 0.000 2.528 270 G HA2 0.478 4.437 3.960 -0.002 0.000 0.289 270 G HA3 0.478 4.437 3.960 -0.002 0.000 0.289 270 G C 1.336 176.253 174.900 0.028 0.000 1.192 270 G CA 0.438 45.539 45.100 0.001 0.000 0.921 270 G HN 1.274 nan 8.290 nan 0.000 0.512 271 V N -0.856 119.087 119.914 0.048 0.000 2.343 271 V HA -0.153 3.965 4.120 -0.002 0.000 0.247 271 V C 2.455 178.657 176.094 0.180 0.000 1.051 271 V CA 2.446 64.853 62.300 0.179 0.000 1.036 271 V CB -0.634 31.352 31.823 0.272 0.000 0.654 271 V HN 0.775 nan 8.190 nan 0.000 0.451 272 E N 2.978 123.159 120.200 -0.031 0.000 2.219 272 E HA -0.311 4.038 4.350 -0.002 0.000 0.198 272 E C 1.844 178.467 176.600 0.038 0.000 0.998 272 E CA 2.272 58.590 56.400 -0.136 0.000 0.818 272 E CB -0.511 29.076 29.700 -0.188 0.000 0.741 272 E HN 1.000 nan 8.360 nan 0.000 0.477 273 E N 0.225 120.447 120.200 0.037 0.000 2.562 273 E HA 0.054 4.403 4.350 -0.002 0.000 0.214 273 E C 0.192 176.776 176.600 -0.026 0.000 0.979 273 E CA -0.416 55.992 56.400 0.013 0.000 1.002 273 E CB 0.026 29.721 29.700 -0.007 0.000 1.048 273 E HN -0.043 nan 8.360 nan 0.000 0.488 274 Q N 1.754 121.559 119.800 0.008 0.000 2.286 274 Q HA 0.153 4.492 4.340 -0.002 0.000 0.265 274 Q C -1.112 174.787 176.000 -0.169 0.000 1.080 274 Q CA 0.070 55.837 55.803 -0.059 0.000 0.906 274 Q CB 0.396 29.146 28.738 0.021 0.000 1.227 274 Q HN 0.318 nan 8.270 nan 0.000 0.409 275 C N 3.478 122.531 119.300 -0.412 0.000 2.354 275 C HA 0.737 5.196 4.460 -0.002 0.000 0.381 275 C C -0.181 174.481 174.990 -0.546 0.000 1.240 275 C CA -0.695 57.925 59.018 -0.664 0.000 2.089 275 C CB 1.151 28.021 27.740 -1.451 0.000 2.234 275 C HN 0.877 nan 8.230 nan 0.000 0.544 276 K N 0.575 120.778 120.400 -0.329 0.000 2.525 276 K HA 0.498 4.816 4.320 -0.002 0.000 0.254 276 K C -1.170 175.570 176.600 0.234 0.000 0.934 276 K CA -0.439 55.841 56.287 -0.012 0.000 0.802 276 K CB 1.272 33.754 32.500 -0.030 0.000 1.295 276 K HN 0.747 nan 8.250 nan 0.000 0.433 277 R N 3.235 123.889 120.500 0.257 0.000 2.338 277 R HA 0.311 4.650 4.340 -0.002 0.000 0.317 277 R C -0.954 175.263 176.300 -0.138 0.000 0.968 277 R CA -0.686 55.460 56.100 0.077 0.000 0.849 277 R CB 1.163 31.394 30.300 -0.116 0.000 1.128 277 R HN 0.560 nan 8.270 nan 0.000 0.448 278 R N 3.200 123.617 120.500 -0.138 0.000 2.215 278 R HA 0.249 4.587 4.340 -0.002 0.000 0.336 278 R C -1.194 174.889 176.300 -0.363 0.000 0.996 278 R CA -0.277 55.670 56.100 -0.255 0.000 0.847 278 R CB 1.291 31.500 30.300 -0.153 0.000 1.127 278 R HN 0.560 nan 8.270 nan 0.000 0.465 279 T N 6.097 120.296 114.554 -0.592 0.000 2.749 279 T HA 0.376 4.725 4.350 -0.002 0.000 0.287 279 T C -0.236 174.170 174.700 -0.491 0.000 0.970 279 T CA -0.421 61.359 62.100 -0.534 0.000 0.980 279 T CB 0.776 69.290 68.868 -0.591 0.000 0.924 279 T HN 0.392 nan 8.240 nan 0.000 0.456 280 I N 4.027 124.212 120.570 -0.643 0.000 2.321 280 I HA 0.360 4.529 4.170 -0.002 0.000 0.291 280 I C -0.311 175.541 176.117 -0.440 0.000 0.998 280 I CA -0.307 60.597 61.300 -0.660 0.000 1.227 280 I CB 0.948 38.342 38.000 -1.010 0.000 1.368 280 I HN 0.425 nan 8.210 nan 0.000 0.466 281 L N 6.018 127.134 121.223 -0.177 0.000 2.307 281 L HA 0.585 4.924 4.340 -0.002 0.000 0.284 281 L C -0.100 176.800 176.870 0.049 0.000 1.023 281 L CA -0.338 54.472 54.840 -0.050 0.000 0.810 281 L CB 1.537 43.635 42.059 0.065 0.000 1.231 281 L HN 0.509 nan 8.230 nan 0.000 0.423 282 T N 2.391 116.974 114.554 0.048 0.000 2.770 282 T HA 0.620 4.969 4.350 -0.002 0.000 0.283 282 T C 0.083 174.852 174.700 0.115 0.000 0.988 282 T CA -0.498 61.673 62.100 0.118 0.000 0.957 282 T CB 1.614 70.580 68.868 0.164 0.000 0.930 282 T HN 0.651 nan 8.240 nan 0.000 0.443 283 A N 2.496 125.402 122.820 0.144 0.000 2.286 283 A HA 0.617 4.935 4.320 -0.002 0.000 0.286 283 A C 1.507 179.054 177.584 -0.061 0.000 1.097 283 A CA -0.701 51.372 52.037 0.060 0.000 0.821 283 A CB -0.043 19.033 19.000 0.127 0.000 1.076 283 A HN 1.013 nan 8.150 nan 0.000 0.490 284 I N -2.014 118.446 120.570 -0.184 0.000 2.617 284 I HA 0.083 4.252 4.170 -0.002 0.000 0.256 284 I C 0.475 176.245 176.117 -0.580 0.000 1.167 284 I CA 0.737 61.827 61.300 -0.351 0.000 1.469 284 I CB -0.350 37.391 38.000 -0.433 0.000 1.098 284 I HN 0.467 nan 8.210 nan 0.000 0.436 285 H N -0.007 118.877 119.070 -0.309 0.000 2.834 285 H HA 0.471 5.026 4.556 -0.002 0.000 0.369 285 H C -0.641 174.449 175.328 -0.396 0.000 1.174 285 H CA -1.285 54.504 56.048 -0.432 0.000 1.165 285 H CB 1.649 30.848 29.762 -0.938 0.000 1.820 285 H HN 0.134 nan 8.280 nan 0.000 0.558 286 C N 1.192 120.405 119.300 -0.145 0.000 2.443 286 C HA 0.370 4.828 4.460 -0.002 0.000 0.369 286 C C 0.481 175.366 174.990 -0.175 0.000 1.241 286 C CA -0.584 58.378 59.018 -0.094 0.000 2.413 286 C CB -0.792 26.938 27.740 -0.016 0.000 2.451 286 C HN 0.442 nan 8.230 nan 0.000 0.595 287 F N 1.887 121.907 119.950 0.117 0.000 2.379 287 F HA 0.435 4.961 4.527 -0.002 0.000 0.332 287 F C -1.725 174.085 175.800 0.016 0.000 1.096 287 F CA -1.968 56.131 58.000 0.165 0.000 1.105 287 F CB 0.434 39.627 39.000 0.322 0.000 1.189 287 F HN 0.331 nan 8.300 nan 0.000 0.515 288 P HA 0.175 nan 4.420 nan 0.000 0.276 288 P C -1.498 175.957 177.300 0.258 0.000 1.252 288 P CA -0.082 63.205 63.100 0.311 0.000 0.802 288 P CB 0.857 32.695 31.700 0.229 0.000 1.035 289 Y N -0.557 119.763 120.300 0.033 0.000 2.728 289 Y HA 0.292 4.840 4.550 -0.002 0.000 0.330 289 Y C 0.894 176.719 175.900 -0.125 0.000 1.234 289 Y CA -0.957 57.098 58.100 -0.076 0.000 1.070 289 Y CB 0.736 39.095 38.460 -0.168 0.000 1.300 289 Y HN 0.094 nan 8.280 nan 0.000 0.467 290 V N -0.672 118.649 119.914 -0.989 0.000 3.510 290 V HA 0.282 4.401 4.120 -0.002 0.000 0.270 290 V C -0.040 175.888 176.094 -0.277 0.000 1.201 290 V CA 1.041 62.950 62.300 -0.653 0.000 1.166 290 V CB -1.022 30.381 31.823 -0.701 0.000 0.825 290 V HN 0.481 nan 8.190 nan 0.000 0.484 291 K N 0.581 120.853 120.400 -0.213 0.000 2.435 291 K HA 0.495 4.813 4.320 -0.002 0.000 0.251 291 K C 0.098 176.791 176.600 0.156 0.000 0.954 291 K CA -0.539 55.809 56.287 0.103 0.000 0.820 291 K CB 2.237 34.859 32.500 0.204 0.000 1.292 291 K HN 0.206 nan 8.250 nan 0.000 0.436 292 K N 1.134 121.614 120.400 0.133 0.000 2.417 292 K HA 0.080 4.399 4.320 -0.002 0.000 0.196 292 K C 0.259 176.950 176.600 0.151 0.000 1.023 292 K CA 0.014 56.390 56.287 0.148 0.000 1.122 292 K CB 0.148 32.670 32.500 0.036 0.000 0.850 292 K HN 0.421 nan 8.250 nan 0.000 0.521 293 R N 0.699 121.260 120.500 0.103 0.000 2.673 293 R HA 0.518 4.857 4.340 -0.002 0.000 0.281 293 R C -1.456 175.007 176.300 0.271 0.000 0.991 293 R CA -0.780 55.355 56.100 0.058 0.000 0.896 293 R CB 1.321 31.253 30.300 -0.612 0.000 1.201 293 R HN 0.057 nan 8.270 nan 0.000 0.457 294 I N 2.299 123.099 120.570 0.384 0.000 2.569 294 I HA 0.361 4.529 4.170 -0.002 0.000 0.290 294 I C -2.473 173.775 176.117 0.219 0.000 1.088 294 I CA -2.862 58.571 61.300 0.222 0.000 1.047 294 I CB 2.836 40.732 38.000 -0.173 0.000 1.237 294 I HN 0.406 nan 8.210 nan 0.000 0.421 295 P HA 0.033 nan 4.420 nan 0.000 0.266 295 P C -0.364 176.856 177.300 -0.134 0.000 1.195 295 P CA -0.127 62.825 63.100 -0.246 0.000 0.768 295 P CB 0.515 32.067 31.700 -0.246 0.000 0.838 296 V N 4.603 124.430 119.914 -0.146 0.000 2.521 296 V HA 0.026 4.144 4.120 -0.002 0.000 0.286 296 V C 1.794 177.856 176.094 -0.053 0.000 1.034 296 V CA 0.502 62.767 62.300 -0.057 0.000 1.045 296 V CB 0.484 32.280 31.823 -0.045 0.000 0.974 296 V HN 0.698 nan 8.190 nan 0.000 0.480 297 M N 4.804 124.401 119.600 -0.005 0.000 2.394 297 M HA 0.162 4.640 4.480 -0.002 0.000 0.266 297 M C -0.093 176.290 176.300 0.138 0.000 1.098 297 M CA 1.244 56.556 55.300 0.021 0.000 1.149 297 M CB 0.425 33.032 32.600 0.011 0.000 1.369 297 M HN 0.698 nan 8.290 nan 0.000 0.450 298 Y N 0.429 120.718 120.300 -0.017 0.000 2.638 298 Y HA 0.343 4.892 4.550 -0.002 0.000 0.334 298 Y C -1.975 173.942 175.900 0.029 0.000 1.182 298 Y CA -1.353 56.751 58.100 0.006 0.000 1.102 298 Y CB 0.590 39.056 38.460 0.010 0.000 1.343 298 Y HN 0.371 nan 8.280 nan 0.000 0.463 299 Q N 3.243 122.567 119.800 -0.793 0.000 2.522 299 Q HA 0.682 5.021 4.340 -0.002 0.000 0.285 299 Q C -2.033 173.544 176.000 -0.705 0.000 0.982 299 Q CA -1.033 54.364 55.803 -0.676 0.000 0.805 299 Q CB 3.356 31.936 28.738 -0.263 0.000 1.457 299 Q HN 0.940 nan 8.270 nan 0.000 0.394 300 H N -1.541 117.212 119.070 -0.528 0.000 2.948 300 H HA 0.779 5.334 4.556 -0.002 0.000 0.315 300 H C -1.512 173.683 175.328 -0.222 0.000 1.360 300 H CA -0.651 55.182 56.048 -0.358 0.000 1.125 300 H CB 1.387 30.939 29.762 -0.350 0.000 1.844 300 H HN 1.034 nan 8.280 nan 0.000 0.529 301 H N -1.858 117.132 119.070 -0.132 0.000 2.990 301 H HA 0.804 5.359 4.556 -0.002 0.000 0.343 301 H C -1.554 173.732 175.328 -0.069 0.000 1.270 301 H CA -1.005 54.917 56.048 -0.209 0.000 1.118 301 H CB 1.966 31.591 29.762 -0.228 0.000 1.861 301 H HN 0.805 nan 8.280 nan 0.000 0.544 302 T N 1.947 116.542 114.554 0.068 0.000 2.991 302 T HA 0.272 4.620 4.350 -0.002 0.000 0.303 302 T C -1.356 173.416 174.700 0.120 0.000 1.015 302 T CA -0.826 61.310 62.100 0.059 0.000 1.007 302 T CB 1.199 70.075 68.868 0.013 0.000 1.034 302 T HN 0.576 nan 8.240 nan 0.000 0.446 303 D N 2.035 122.532 120.400 0.162 0.000 2.225 303 D HA 0.609 5.248 4.640 -0.002 0.000 0.249 303 D C -0.606 175.779 176.300 0.142 0.000 1.052 303 D CA -0.484 53.655 54.000 0.232 0.000 0.909 303 D CB 1.248 42.240 40.800 0.320 0.000 1.186 303 D HN 0.121 nan 8.370 nan 0.000 0.431 304 L N 2.520 123.810 121.223 0.112 0.000 2.385 304 L HA 0.293 4.632 4.340 -0.002 0.000 0.273 304 L C 0.083 176.922 176.870 -0.052 0.000 0.990 304 L CA -0.816 54.030 54.840 0.010 0.000 0.821 304 L CB 1.453 43.498 42.059 -0.024 0.000 1.279 304 L HN 0.177 nan 8.230 nan 0.000 0.412 305 N N 4.000 122.669 118.700 -0.053 0.000 2.326 305 N HA 0.164 4.902 4.740 -0.002 0.000 0.239 305 N C -1.784 173.663 175.510 -0.106 0.000 1.301 305 N CA -1.218 51.791 53.050 -0.069 0.000 0.909 305 N CB 0.322 38.780 38.487 -0.048 0.000 1.156 305 N HN 0.336 nan 8.380 nan 0.000 0.462 306 P HA -0.029 nan 4.420 nan 0.000 0.220 306 P C 1.413 178.574 177.300 -0.232 0.000 1.148 306 P CA 0.808 63.913 63.100 0.008 0.000 0.803 306 P CB 0.346 32.202 31.700 0.259 0.000 0.782 307 I N -0.595 119.718 120.570 -0.427 0.000 2.480 307 I HA -0.120 4.049 4.170 -0.002 0.000 0.251 307 I C 1.850 177.653 176.117 -0.524 0.000 1.124 307 I CA 1.095 61.853 61.300 -0.903 0.000 1.444 307 I CB -0.052 37.480 38.000 -0.780 0.000 1.098 307 I HN -0.137 nan 8.210 nan 0.000 0.428 308 E N 0.301 120.319 120.200 -0.304 0.000 2.085 308 E HA -0.223 4.126 4.350 -0.002 0.000 0.194 308 E C 2.227 178.686 176.600 -0.235 0.000 0.994 308 E CA 1.682 57.953 56.400 -0.216 0.000 0.801 308 E CB -0.217 29.406 29.700 -0.128 0.000 0.743 308 E HN 0.385 nan 8.360 nan 0.000 0.453 309 V N 1.689 121.463 119.914 -0.234 0.000 2.255 309 V HA -0.327 3.791 4.120 -0.002 0.000 0.247 309 V C 2.429 178.322 176.094 -0.336 0.000 1.051 309 V CA 1.990 64.165 62.300 -0.208 0.000 1.018 309 V CB -0.926 30.812 31.823 -0.141 0.000 0.641 309 V HN 0.350 nan 8.190 nan 0.000 0.445 310 A N 0.071 122.558 122.820 -0.554 0.000 1.869 310 A HA -0.277 4.042 4.320 -0.002 0.000 0.218 310 A C 2.168 179.332 177.584 -0.700 0.000 1.203 310 A CA 2.537 53.950 52.037 -1.040 0.000 0.638 310 A CB -0.783 17.501 19.000 -1.193 0.000 0.831 310 A HN 0.495 nan 8.150 nan 0.000 0.450 311 I N -0.321 119.951 120.570 -0.496 0.000 2.087 311 I HA -0.337 3.832 4.170 -0.002 0.000 0.240 311 I C 2.416 178.376 176.117 -0.263 0.000 1.054 311 I CA 2.081 63.182 61.300 -0.331 0.000 1.311 311 I CB -0.498 37.358 38.000 -0.241 0.000 1.024 311 I HN 0.426 nan 8.210 nan 0.000 0.402 312 D N 0.551 120.820 120.400 -0.218 0.000 2.104 312 D HA -0.210 4.429 4.640 -0.002 0.000 0.194 312 D C 2.086 178.304 176.300 -0.136 0.000 0.994 312 D CA 1.440 55.354 54.000 -0.143 0.000 0.830 312 D CB -0.031 40.704 40.800 -0.109 0.000 0.959 312 D HN 0.228 nan 8.370 nan 0.000 0.452 313 E N -0.308 119.788 120.200 -0.173 0.000 2.077 313 E HA -0.141 4.208 4.350 -0.002 0.000 0.193 313 E C 2.230 178.757 176.600 -0.121 0.000 0.989 313 E CA 0.627 56.963 56.400 -0.106 0.000 0.800 313 E CB -0.363 29.305 29.700 -0.053 0.000 0.746 313 E HN 0.412 nan 8.360 nan 0.000 0.452 314 M N 0.712 120.167 119.600 -0.242 0.000 2.086 314 M HA -0.087 4.392 4.480 -0.002 0.000 0.261 314 M C 2.357 178.545 176.300 -0.186 0.000 1.067 314 M CA 1.127 56.241 55.300 -0.311 0.000 1.116 314 M CB -1.182 31.092 32.600 -0.543 0.000 1.348 314 M HN -0.052 nan 8.290 nan 0.000 0.407 315 S N 0.719 116.327 115.700 -0.154 0.000 2.365 315 S HA -0.179 4.290 4.470 -0.002 0.000 0.225 315 S C 1.842 176.423 174.600 -0.033 0.000 1.039 315 S CA 1.489 59.641 58.200 -0.080 0.000 1.033 315 S CB -0.285 62.871 63.200 -0.073 0.000 0.887 315 S HN 0.456 nan 8.310 nan 0.000 0.447 316 K N 0.721 121.102 120.400 -0.031 0.000 2.147 316 K HA -0.101 4.218 4.320 -0.002 0.000 0.205 316 K C 2.153 178.768 176.600 0.026 0.000 1.049 316 K CA 1.159 57.447 56.287 0.001 0.000 0.936 316 K CB -0.098 32.404 32.500 0.004 0.000 0.722 316 K HN 0.072 nan 8.250 nan 0.000 0.446 317 K N 1.250 121.670 120.400 0.034 0.000 2.076 317 K HA -0.093 4.226 4.320 -0.002 0.000 0.204 317 K C 1.907 178.587 176.600 0.132 0.000 1.051 317 K CA 1.130 57.473 56.287 0.094 0.000 0.949 317 K CB -0.165 32.410 32.500 0.125 0.000 0.726 317 K HN 0.090 nan 8.250 nan 0.000 0.443 318 V N -1.196 118.800 119.914 0.135 0.000 2.307 318 V HA -0.072 4.047 4.120 -0.002 0.000 0.245 318 V C 2.206 178.340 176.094 0.067 0.000 1.045 318 V CA 1.757 64.137 62.300 0.133 0.000 1.024 318 V CB -1.421 30.481 31.823 0.131 0.000 0.651 318 V HN 0.227 nan 8.190 nan 0.000 0.449 319 A N 0.243 123.091 122.820 0.046 0.000 1.940 319 A HA -0.261 4.058 4.320 -0.002 0.000 0.219 319 A C 2.290 179.893 177.584 0.033 0.000 1.176 319 A CA 2.099 54.154 52.037 0.031 0.000 0.631 319 A CB -0.751 18.262 19.000 0.020 0.000 0.814 319 A HN 0.732 nan 8.150 nan 0.000 0.446 320 E N -0.262 119.963 120.200 0.042 0.000 2.058 320 E HA -0.194 4.155 4.350 -0.002 0.000 0.194 320 E C 1.919 178.541 176.600 0.037 0.000 0.997 320 E CA 1.414 57.839 56.400 0.041 0.000 0.801 320 E CB -0.211 29.521 29.700 0.053 0.000 0.746 320 E HN 0.645 nan 8.360 nan 0.000 0.450 321 L N 0.104 121.352 121.223 0.042 0.000 2.005 321 L HA -0.144 4.195 4.340 -0.002 0.000 0.207 321 L C 2.776 179.652 176.870 0.009 0.000 1.072 321 L CA 1.144 55.998 54.840 0.022 0.000 0.744 321 L CB -0.422 41.645 42.059 0.014 0.000 0.895 321 L HN 0.072 nan 8.230 nan 0.000 0.433 322 R N -0.287 120.221 120.500 0.013 0.000 2.112 322 R HA -0.256 4.083 4.340 -0.002 0.000 0.242 322 R C 2.290 178.594 176.300 0.008 0.000 1.137 322 R CA 1.746 57.850 56.100 0.008 0.000 0.944 322 R CB -0.673 29.635 30.300 0.013 0.000 0.857 322 R HN 0.397 nan 8.270 nan 0.000 0.435 323 Q N 0.901 120.709 119.800 0.014 0.000 2.181 323 Q HA -0.170 4.168 4.340 -0.002 0.000 0.205 323 Q C 1.982 177.989 176.000 0.012 0.000 0.980 323 Q CA 1.463 57.275 55.803 0.014 0.000 0.862 323 Q CB 0.068 28.817 28.738 0.018 0.000 0.905 323 Q HN 0.214 nan 8.270 nan 0.000 0.429 324 L N -0.572 120.658 121.223 0.010 0.000 2.068 324 L HA -0.135 4.203 4.340 -0.002 0.000 0.204 324 L C 2.631 179.501 176.870 0.000 0.000 1.076 324 L CA 1.112 55.956 54.840 0.007 0.000 0.753 324 L CB -1.068 40.996 42.059 0.008 0.000 0.910 324 L HN 0.227 nan 8.230 nan 0.000 0.439 325 C N -0.658 118.638 119.300 -0.006 0.000 2.440 325 C HA -0.143 4.316 4.460 -0.002 0.000 0.282 325 C C 2.023 177.009 174.990 -0.007 0.000 1.223 325 C CA 0.897 59.907 59.018 -0.014 0.000 1.744 325 C CB -1.232 26.495 27.740 -0.021 0.000 2.061 325 C HN 0.619 nan 8.230 nan 0.000 0.456 326 S N 1.051 116.750 115.700 -0.003 0.000 3.716 326 S HA 0.318 4.787 4.470 -0.002 0.000 0.254 326 S C -0.216 174.389 174.600 0.008 0.000 1.209 326 S CA 0.063 58.264 58.200 0.002 0.000 1.026 326 S CB -0.393 62.809 63.200 0.003 0.000 1.625 326 S HN 0.494 nan 8.310 nan 0.000 0.500 327 S N 0.428 116.133 115.700 0.008 0.000 2.579 327 S HA 0.776 5.245 4.470 -0.002 0.000 0.272 327 S C 0.785 175.395 174.600 0.017 0.000 1.141 327 S CA -0.348 57.861 58.200 0.016 0.000 0.843 327 S CB 1.651 64.862 63.200 0.017 0.000 1.122 327 S HN 0.651 nan 8.310 nan 0.000 0.468 328 A N 1.539 124.374 122.820 0.026 0.000 1.862 328 A HA 0.373 4.691 4.320 -0.002 0.000 0.211 328 A C 1.321 178.925 177.584 0.032 0.000 1.220 328 A CA 1.084 53.136 52.037 0.026 0.000 0.616 328 A CB -1.197 17.821 19.000 0.030 0.000 0.878 328 A HN 0.975 nan 8.150 nan 0.000 0.453 329 E N 0.543 120.772 120.200 0.049 0.000 2.676 329 E HA 0.472 4.821 4.350 -0.002 0.000 0.318 329 E C -0.047 176.572 176.600 0.032 0.000 1.514 329 E CA -0.135 56.297 56.400 0.053 0.000 1.667 329 E CB -1.428 28.327 29.700 0.091 0.000 1.336 329 E HN 0.330 nan 8.360 nan 0.000 0.492 330 V N 1.712 121.639 119.914 0.022 0.000 2.694 330 V HA 0.028 4.147 4.120 -0.002 0.000 0.306 330 V C 0.408 176.509 176.094 0.012 0.000 1.054 330 V CA 0.254 62.561 62.300 0.012 0.000 1.161 330 V CB 1.343 33.169 31.823 0.005 0.000 0.916 330 V HN 0.693 nan 8.190 nan 0.000 0.490 331 D N 4.621 125.027 120.400 0.010 0.000 2.427 331 D HA 0.236 4.875 4.640 -0.002 0.000 0.226 331 D C 0.637 176.943 176.300 0.010 0.000 1.076 331 D CA -0.355 53.651 54.000 0.011 0.000 0.849 331 D CB 1.311 42.117 40.800 0.011 0.000 1.052 331 D HN 0.541 nan 8.370 nan 0.000 0.515 332 M N 3.939 123.545 119.600 0.011 0.000 2.086 332 M HA -0.183 4.296 4.480 -0.002 0.000 0.261 332 M C 1.247 177.561 176.300 0.023 0.000 1.067 332 M CA 1.276 56.582 55.300 0.011 0.000 1.116 332 M CB 0.139 32.747 32.600 0.013 0.000 1.348 332 M HN 0.430 nan 8.290 nan 0.000 0.407 333 I N 0.397 120.986 120.570 0.031 0.000 2.142 333 I HA -0.311 3.858 4.170 -0.002 0.000 0.240 333 I C 2.258 178.399 176.117 0.040 0.000 1.078 333 I CA 1.664 62.989 61.300 0.042 0.000 1.343 333 I CB -1.580 36.441 38.000 0.036 0.000 1.046 333 I HN 0.381 nan 8.210 nan 0.000 0.405 334 K N 0.547 120.964 120.400 0.029 0.000 2.442 334 K HA -0.169 4.149 4.320 -0.002 0.000 0.198 334 K C 2.000 178.616 176.600 0.026 0.000 1.042 334 K CA 0.663 56.967 56.287 0.028 0.000 0.958 334 K CB 0.044 32.556 32.500 0.021 0.000 0.766 334 K HN 0.170 nan 8.250 nan 0.000 0.474 335 L N 0.547 121.782 121.223 0.020 0.000 2.168 335 L HA -0.006 4.333 4.340 -0.002 0.000 0.203 335 L C 1.855 178.730 176.870 0.009 0.000 1.078 335 L CA 1.297 56.141 54.840 0.008 0.000 0.780 335 L CB -0.239 41.816 42.059 -0.008 0.000 0.939 335 L HN 0.108 nan 8.230 nan 0.000 0.451 336 Q N -0.223 119.590 119.800 0.021 0.000 2.046 336 Q HA -0.197 4.142 4.340 -0.002 0.000 0.200 336 Q C 2.296 178.346 176.000 0.082 0.000 0.975 336 Q CA 2.069 57.896 55.803 0.040 0.000 0.836 336 Q CB -0.498 28.296 28.738 0.094 0.000 0.896 336 Q HN 0.591 nan 8.270 nan 0.000 0.428 337 L N 1.084 122.356 121.223 0.082 0.000 1.997 337 L HA -0.300 4.039 4.340 -0.002 0.000 0.216 337 L C 2.011 178.924 176.870 0.071 0.000 1.074 337 L CA 1.668 56.554 54.840 0.077 0.000 0.763 337 L CB -0.125 41.969 42.059 0.058 0.000 0.890 337 L HN 0.069 nan 8.230 nan 0.000 0.434 338 K N -0.482 119.952 120.400 0.058 0.000 2.148 338 K HA -0.113 4.206 4.320 -0.002 0.000 0.204 338 K C 1.980 178.621 176.600 0.069 0.000 1.050 338 K CA 1.377 57.701 56.287 0.062 0.000 0.942 338 K CB -0.476 32.055 32.500 0.051 0.000 0.724 338 K HN 0.345 nan 8.250 nan 0.000 0.446 339 L N 1.232 122.484 121.223 0.048 0.000 2.102 339 L HA -0.012 4.327 4.340 -0.002 0.000 0.202 339 L C 2.533 179.440 176.870 0.061 0.000 1.076 339 L CA 1.462 56.320 54.840 0.030 0.000 0.761 339 L CB -0.560 41.485 42.059 -0.023 0.000 0.921 339 L HN 0.137 nan 8.230 nan 0.000 0.444 340 Q N -0.286 119.563 119.800 0.081 0.000 2.077 340 Q HA -0.194 4.145 4.340 -0.002 0.000 0.206 340 Q C 1.833 177.903 176.000 0.117 0.000 0.989 340 Q CA 1.929 57.808 55.803 0.127 0.000 0.853 340 Q CB -0.612 28.245 28.738 0.199 0.000 0.907 340 Q HN 0.618 nan 8.270 nan 0.000 0.418 341 G N -0.897 107.967 108.800 0.106 0.000 2.708 341 G HA2 -0.105 3.854 3.960 -0.002 0.000 0.210 341 G HA3 -0.105 3.854 3.960 -0.002 0.000 0.210 341 G C 1.042 176.020 174.900 0.129 0.000 1.141 341 G CA 0.691 45.851 45.100 0.100 0.000 0.788 341 G HN 0.291 nan 8.290 nan 0.000 0.531 342 S N -0.986 114.806 115.700 0.153 0.000 2.506 342 S HA 0.045 4.514 4.470 -0.002 0.000 0.230 342 S C 2.248 177.001 174.600 0.255 0.000 1.066 342 S CA 0.894 59.242 58.200 0.246 0.000 0.940 342 S CB 0.398 63.723 63.200 0.209 0.000 0.818 342 S HN 0.447 nan 8.310 nan 0.000 0.518 343 V N -2.027 117.988 119.914 0.167 0.000 3.371 343 V HA 0.378 4.496 4.120 -0.002 0.000 0.246 343 V C 0.574 176.743 176.094 0.124 0.000 1.303 343 V CA 0.147 62.540 62.300 0.156 0.000 1.156 343 V CB 0.164 32.077 31.823 0.150 0.000 0.929 343 V HN 0.221 nan 8.190 nan 0.000 0.459 344 S N 2.903 118.673 115.700 0.117 0.000 2.577 344 S HA 0.422 4.890 4.470 -0.002 0.000 0.239 344 S C 0.217 174.872 174.600 0.091 0.000 1.236 344 S CA 0.020 58.285 58.200 0.108 0.000 1.233 344 S CB -0.030 63.253 63.200 0.138 0.000 0.908 344 S HN 0.670 nan 8.310 nan 0.000 0.493 345 V N -0.311 119.653 119.914 0.083 0.000 2.446 345 V HA 0.555 4.673 4.120 -0.002 0.000 0.276 345 V C 0.818 176.938 176.094 0.043 0.000 1.030 345 V CA 0.096 62.434 62.300 0.063 0.000 1.033 345 V CB -0.194 31.664 31.823 0.058 0.000 0.993 345 V HN 0.521 nan 8.190 nan 0.000 0.477 346 Q N 4.075 123.897 119.800 0.036 0.000 2.388 346 Q HA 0.165 4.503 4.340 -0.002 0.000 0.204 346 Q C 1.766 177.775 176.000 0.014 0.000 0.946 346 Q CA 1.355 57.173 55.803 0.024 0.000 0.880 346 Q CB -0.483 28.268 28.738 0.022 0.000 0.997 346 Q HN 0.706 nan 8.270 nan 0.000 0.552 347 V N 1.547 121.469 119.914 0.014 0.000 2.331 347 V HA -0.012 4.107 4.120 -0.002 0.000 0.242 347 V C 0.789 176.885 176.094 0.002 0.000 1.034 347 V CA 0.953 63.257 62.300 0.007 0.000 1.027 347 V CB -0.388 31.440 31.823 0.009 0.000 0.667 347 V HN 0.538 nan 8.190 nan 0.000 0.457 348 N N -0.150 118.551 118.700 0.003 0.000 2.366 348 N HA 0.413 5.152 4.740 -0.002 0.000 0.277 348 N C 1.091 176.588 175.510 -0.022 0.000 1.275 348 N CA 0.496 53.541 53.050 -0.009 0.000 0.964 348 N CB 0.389 38.871 38.487 -0.008 0.000 1.167 348 N HN 0.186 nan 8.380 nan 0.000 0.568 349 A N -0.373 122.419 122.820 -0.047 0.000 1.824 349 A HA 0.335 4.654 4.320 -0.002 0.000 0.215 349 A C 0.726 178.271 177.584 -0.065 0.000 1.209 349 A CA 1.806 53.802 52.037 -0.069 0.000 0.614 349 A CB -1.172 17.760 19.000 -0.114 0.000 0.852 349 A HN 0.946 nan 8.150 nan 0.000 0.447 350 G N -3.019 105.724 108.800 -0.094 0.000 2.653 350 G HA2 0.219 4.177 3.960 -0.002 0.000 0.656 350 G HA3 0.219 4.177 3.960 -0.002 0.000 0.656 350 G C -1.827 173.005 174.900 -0.112 0.000 1.419 350 G CA -0.170 44.896 45.100 -0.057 0.000 0.862 350 G HN 0.169 nan 8.290 nan 0.000 0.639 351 P HA -0.132 nan 4.420 nan 0.000 0.221 351 P C 2.000 179.376 177.300 0.125 0.000 1.141 351 P CA 0.803 63.880 63.100 -0.038 0.000 0.794 351 P CB 0.240 31.895 31.700 -0.074 0.000 0.764 352 L N -0.785 120.474 121.223 0.059 0.000 2.201 352 L HA -0.081 4.258 4.340 -0.002 0.000 0.212 352 L C 2.708 179.569 176.870 -0.014 0.000 1.105 352 L CA 1.106 55.961 54.840 0.024 0.000 0.775 352 L CB -0.957 41.102 42.059 -0.001 0.000 0.913 352 L HN -0.050 nan 8.230 nan 0.000 0.440 353 A N -0.571 122.204 122.820 -0.076 0.000 1.978 353 A HA -0.238 4.081 4.320 -0.002 0.000 0.220 353 A C 1.990 179.584 177.584 0.016 0.000 1.170 353 A CA 1.470 53.448 52.037 -0.099 0.000 0.636 353 A CB -0.661 18.224 19.000 -0.192 0.000 0.810 353 A HN 0.347 nan 8.150 nan 0.000 0.448 354 Y N -0.265 120.139 120.300 0.174 0.000 2.200 354 Y HA -0.036 4.514 4.550 0.000 0.000 0.290 354 Y C 2.915 178.978 175.900 0.271 0.000 1.137 354 Y CA 0.357 58.672 58.100 0.357 0.000 1.163 354 Y CB -1.049 37.667 38.460 0.428 0.000 0.988 354 Y HN 0.320 nan 8.280 nan 0.000 0.518 355 A N 0.168 123.090 122.820 0.170 0.000 1.930 355 A HA -0.146 4.173 4.320 -0.002 0.000 0.217 355 A C 2.312 179.855 177.584 -0.069 0.000 1.175 355 A CA 1.319 53.263 52.037 -0.155 0.000 0.627 355 A CB -0.448 18.240 19.000 -0.520 0.000 0.815 355 A HN 0.391 nan 8.150 nan 0.000 0.443 356 R N -0.607 119.861 120.500 -0.053 0.000 2.090 356 R HA 0.030 4.369 4.340 -0.002 0.000 0.228 356 R C 2.232 178.475 176.300 -0.095 0.000 1.110 356 R CA 1.162 57.217 56.100 -0.074 0.000 0.973 356 R CB -0.314 29.942 30.300 -0.073 0.000 0.869 356 R HN 0.468 nan 8.270 nan 0.000 0.440 357 A N -0.494 122.243 122.820 -0.138 0.000 2.132 357 A HA 0.063 4.382 4.320 -0.002 0.000 0.213 357 A C 1.197 178.486 177.584 -0.491 0.000 1.154 357 A CA 0.697 52.525 52.037 -0.349 0.000 0.753 357 A CB 0.104 18.804 19.000 -0.499 0.000 0.826 357 A HN 0.194 nan 8.150 nan 0.000 0.469 358 F N -1.711 118.256 119.950 0.028 0.000 2.699 358 F HA 0.353 4.878 4.527 -0.002 0.000 0.295 358 F C 0.962 176.759 175.800 -0.005 0.000 1.052 358 F CA 0.017 58.031 58.000 0.024 0.000 1.239 358 F CB 0.393 39.425 39.000 0.054 0.000 1.018 358 F HN -0.077 nan 8.300 nan 0.000 0.627 359 L N 0.593 121.889 121.223 0.121 0.000 3.036 359 L HA 0.232 4.570 4.340 -0.002 0.000 0.237 359 L C -0.423 176.430 176.870 -0.029 0.000 1.319 359 L CA -0.062 54.789 54.840 0.018 0.000 1.112 359 L CB -0.463 41.541 42.059 -0.091 0.000 1.480 359 L HN 0.043 nan 8.230 nan 0.000 0.506 360 D N 0.116 120.517 120.400 0.001 0.000 2.607 360 D HA 0.694 5.332 4.640 -0.002 0.000 0.253 360 D C -0.270 176.054 176.300 0.041 0.000 1.171 360 D CA 0.560 54.560 54.000 0.000 0.000 1.084 360 D CB 1.667 42.457 40.800 -0.017 0.000 1.203 360 D HN 0.140 nan 8.370 nan 0.000 0.629 369 D N -0.555 119.872 120.400 0.045 0.000 2.419 369 D HA 0.048 4.686 4.640 -0.002 0.000 0.194 369 D C -0.566 175.746 176.300 0.020 0.000 1.096 369 D CA -0.360 53.656 54.000 0.026 0.000 0.821 369 D CB 0.668 41.478 40.800 0.016 0.000 3.027 369 D HN 0.297 nan 8.370 nan 0.000 0.479 370 N N 1.665 120.375 118.700 0.017 0.000 2.585 370 N HA -0.142 4.596 4.740 -0.002 0.000 0.188 370 N C 1.675 177.191 175.510 0.009 0.000 1.102 370 N CA 0.890 53.949 53.050 0.015 0.000 0.920 370 N CB -0.118 38.377 38.487 0.014 0.000 0.963 370 N HN 0.507 nan 8.380 nan 0.000 0.447 371 K N -0.204 120.196 120.400 0.000 0.000 2.515 371 K HA 0.018 4.337 4.320 -0.002 0.000 0.196 371 K C 1.024 177.615 176.600 -0.014 0.000 1.038 371 K CA 0.577 56.858 56.287 -0.011 0.000 0.967 371 K CB -0.055 32.431 32.500 -0.023 0.000 0.780 371 K HN -0.102 nan 8.250 nan 0.000 0.483 372 V N 1.653 121.565 119.914 -0.003 0.000 2.794 372 V HA -0.271 3.847 4.120 -0.002 0.000 0.260 372 V C 2.849 178.956 176.094 0.022 0.000 1.103 372 V CA 2.321 64.626 62.300 0.009 0.000 1.125 372 V CB -1.279 30.563 31.823 0.032 0.000 0.702 372 V HN 0.696 nan 8.190 nan 0.000 0.494 373 K N -0.411 119.999 120.400 0.017 0.000 2.442 373 K HA -0.146 4.172 4.320 -0.002 0.000 0.199 373 K C 1.865 178.476 176.600 0.019 0.000 1.044 373 K CA 1.852 58.153 56.287 0.022 0.000 0.941 373 K CB -0.437 32.073 32.500 0.016 0.000 0.759 373 K HN 0.441 nan 8.250 nan 0.000 0.472 374 L N -1.042 120.184 121.223 0.004 0.000 2.262 374 L HA 0.264 4.603 4.340 -0.002 0.000 0.197 374 L C 2.243 179.111 176.870 -0.004 0.000 1.073 374 L CA 0.781 55.615 54.840 -0.011 0.000 0.800 374 L CB -0.174 41.863 42.059 -0.038 0.000 0.987 374 L HN 0.284 nan 8.230 nan 0.000 0.470 375 L N -0.175 121.047 121.223 -0.000 0.000 2.083 375 L HA -0.194 4.145 4.340 -0.002 0.000 0.209 375 L C 2.395 179.391 176.870 0.210 0.000 1.083 375 L CA 1.845 56.713 54.840 0.047 0.000 0.752 375 L CB -0.694 41.383 42.059 0.031 0.000 0.899 375 L HN 0.214 nan 8.230 nan 0.000 0.433 376 K N -0.555 119.942 120.400 0.160 0.000 1.984 376 K HA -0.157 4.161 4.320 -0.002 0.000 0.209 376 K C 2.142 178.847 176.600 0.174 0.000 1.046 376 K CA 1.591 57.990 56.287 0.187 0.000 0.934 376 K CB -0.396 32.163 32.500 0.099 0.000 0.717 376 K HN 0.486 nan 8.250 nan 0.000 0.438 377 E N 1.068 121.328 120.200 0.099 0.000 2.136 377 E HA -0.197 4.151 4.350 -0.002 0.000 0.202 377 E C 2.028 178.676 176.600 0.081 0.000 1.019 377 E CA 2.177 58.623 56.400 0.076 0.000 0.819 377 E CB -1.264 28.461 29.700 0.042 0.000 0.739 377 E HN 0.158 nan 8.360 nan 0.000 0.458 378 V N -0.523 119.418 119.914 0.045 0.000 2.427 378 V HA -0.131 3.988 4.120 -0.002 0.000 0.248 378 V C 2.376 178.469 176.094 -0.001 0.000 1.051 378 V CA 1.755 64.039 62.300 -0.025 0.000 1.048 378 V CB -0.654 31.074 31.823 -0.158 0.000 0.666 378 V HN 0.573 nan 8.190 nan 0.000 0.456 379 F N 0.512 120.502 119.950 0.067 0.000 2.234 379 F HA -0.063 4.463 4.527 -0.003 0.000 0.299 379 F C 2.537 178.431 175.800 0.156 0.000 1.087 379 F CA 1.267 59.342 58.000 0.124 0.000 1.340 379 F CB -0.374 38.666 39.000 0.066 0.000 1.031 379 F HN 0.011 nan 8.300 nan 0.000 0.500 380 R N -0.088 120.570 120.500 0.264 0.000 2.073 380 R HA -0.172 4.167 4.340 -0.002 0.000 0.234 380 R C 2.038 178.429 176.300 0.153 0.000 1.134 380 R CA 1.595 57.800 56.100 0.174 0.000 0.952 380 R CB -0.634 29.737 30.300 0.118 0.000 0.850 380 R HN 0.372 nan 8.270 nan 0.000 0.433 381 Q N -0.433 119.449 119.800 0.136 0.000 2.291 381 Q HA -0.128 4.211 4.340 -0.002 0.000 0.205 381 Q C 1.680 177.768 176.000 0.145 0.000 0.970 381 Q CA 0.972 56.840 55.803 0.109 0.000 0.876 381 Q CB -0.082 28.701 28.738 0.076 0.000 0.935 381 Q HN 0.240 nan 8.270 nan 0.000 0.455 382 F N 0.621 120.589 119.950 0.030 0.000 2.084 382 F HA -0.182 4.343 4.527 -0.003 0.000 0.296 382 F C 1.921 177.782 175.800 0.101 0.000 1.111 382 F CA 1.044 59.062 58.000 0.030 0.000 1.224 382 F CB -0.356 38.626 39.000 -0.031 0.000 0.991 382 F HN -0.213 nan 8.300 nan 0.000 0.471 383 V N 0.828 120.786 119.914 0.073 0.000 2.287 383 V HA -0.305 3.814 4.120 -0.002 0.000 0.248 383 V C 2.752 178.909 176.094 0.106 0.000 1.053 383 V CA 2.539 64.850 62.300 0.018 0.000 1.027 383 V CB -1.999 29.853 31.823 0.048 0.000 0.646 383 V HN 0.522 nan 8.190 nan 0.000 0.447 384 E N 0.124 120.373 120.200 0.082 0.000 2.160 384 E HA -0.220 4.129 4.350 -0.002 0.000 0.195 384 E C 2.163 178.769 176.600 0.010 0.000 0.991 384 E CA 1.929 58.366 56.400 0.062 0.000 0.810 384 E CB -0.761 28.971 29.700 0.053 0.000 0.742 384 E HN 0.761 nan 8.360 nan 0.000 0.466 385 A N -0.175 122.627 122.820 -0.031 0.000 1.874 385 A HA 0.006 4.324 4.320 -0.002 0.000 0.214 385 A C 2.636 180.148 177.584 -0.120 0.000 1.189 385 A CA 1.375 53.369 52.037 -0.071 0.000 0.615 385 A CB -0.750 18.209 19.000 -0.069 0.000 0.830 385 A HN 0.639 nan 8.150 nan 0.000 0.443 386 C N -0.657 118.540 119.300 -0.171 0.000 2.425 386 C HA 0.046 4.505 4.460 -0.002 0.000 0.277 386 C C 2.961 177.786 174.990 -0.274 0.000 1.280 386 C CA 0.347 59.269 59.018 -0.160 0.000 1.744 386 C CB -1.643 26.072 27.740 -0.043 0.000 1.989 386 C HN 0.690 nan 8.230 nan 0.000 0.491 387 G N 0.125 108.770 108.800 -0.259 0.000 2.514 387 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.217 387 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.217 387 G C 1.923 176.658 174.900 -0.275 0.000 1.198 387 G CA 1.856 46.678 45.100 -0.463 0.000 0.780 387 G HN 0.616 nan 8.290 nan 0.000 0.565 388 Q N 0.117 119.828 119.800 -0.148 0.000 2.181 388 Q HA 0.165 4.504 4.340 -0.002 0.000 0.205 388 Q C 2.808 178.737 176.000 -0.119 0.000 0.980 388 Q CA 2.556 58.295 55.803 -0.107 0.000 0.862 388 Q CB -0.837 27.863 28.738 -0.063 0.000 0.905 388 Q HN 0.829 nan 8.270 nan 0.000 0.429 389 A N 0.453 123.189 122.820 -0.139 0.000 1.855 389 A HA 0.046 4.365 4.320 -0.002 0.000 0.215 389 A C 2.429 179.920 177.584 -0.156 0.000 1.191 389 A CA 1.428 53.390 52.037 -0.126 0.000 0.613 389 A CB -0.420 18.508 19.000 -0.119 0.000 0.829 389 A HN 0.614 nan 8.150 nan 0.000 0.442 390 L N -0.366 120.720 121.223 -0.228 0.000 1.971 390 L HA -0.263 4.076 4.340 -0.002 0.000 0.215 390 L C 3.105 179.865 176.870 -0.183 0.000 1.072 390 L CA 1.477 56.172 54.840 -0.241 0.000 0.758 390 L CB -0.891 40.946 42.059 -0.370 0.000 0.889 390 L HN 0.422 nan 8.230 nan 0.000 0.433 391 A N -0.050 122.663 122.820 -0.180 0.000 1.869 391 A HA -0.235 4.084 4.320 -0.002 0.000 0.218 391 A C 2.376 179.903 177.584 -0.095 0.000 1.203 391 A CA 2.568 54.530 52.037 -0.125 0.000 0.638 391 A CB -1.214 17.721 19.000 -0.108 0.000 0.831 391 A HN 0.210 nan 8.150 nan 0.000 0.450 392 V N 0.565 120.426 119.914 -0.088 0.000 2.332 392 V HA -0.274 3.845 4.120 -0.002 0.000 0.248 392 V C 2.438 178.491 176.094 -0.068 0.000 1.055 392 V CA 2.463 64.723 62.300 -0.066 0.000 1.038 392 V CB -1.102 30.687 31.823 -0.056 0.000 0.651 392 V HN 0.750 nan 8.190 nan 0.000 0.450 393 N N 0.086 118.733 118.700 -0.089 0.000 2.244 393 N HA -0.180 4.559 4.740 -0.002 0.000 0.183 393 N C 1.745 177.202 175.510 -0.088 0.000 1.016 393 N CA 1.278 54.273 53.050 -0.092 0.000 0.866 393 N CB -0.186 38.224 38.487 -0.128 0.000 0.980 393 N HN 0.502 nan 8.380 nan 0.000 0.430 394 E N -0.238 119.905 120.200 -0.094 0.000 2.187 394 E HA -0.189 4.160 4.350 -0.002 0.000 0.199 394 E C 1.523 178.090 176.600 -0.054 0.000 1.004 394 E CA 1.915 58.269 56.400 -0.078 0.000 0.813 394 E CB -0.099 29.555 29.700 -0.077 0.000 0.736 394 E HN 0.443 nan 8.360 nan 0.000 0.468 395 R N -0.104 120.367 120.500 -0.049 0.000 2.515 395 R HA 0.319 4.658 4.340 -0.002 0.000 0.294 395 R C 1.315 177.600 176.300 -0.026 0.000 1.021 395 R CA 0.400 56.480 56.100 -0.033 0.000 1.081 395 R CB -0.515 29.767 30.300 -0.030 0.000 1.263 395 R HN 0.208 nan 8.270 nan 0.000 0.557 396 L N -0.255 120.951 121.223 -0.029 0.000 2.902 396 L HA 0.392 4.731 4.340 -0.002 0.000 0.254 396 L C 0.625 177.488 176.870 -0.011 0.000 1.115 396 L CA -0.124 54.705 54.840 -0.018 0.000 0.947 396 L CB 0.342 42.389 42.059 -0.020 0.000 1.369 396 L HN 0.368 nan 8.230 nan 0.000 0.538 397 I N -0.996 119.563 120.570 -0.018 0.000 2.587 397 I HA 0.038 4.207 4.170 -0.002 0.000 0.284 397 I C 0.393 176.513 176.117 0.006 0.000 1.134 397 I CA 0.033 61.331 61.300 -0.004 0.000 1.410 397 I CB 0.307 38.298 38.000 -0.015 0.000 1.392 397 I HN 0.114 nan 8.210 nan 0.000 0.545 398 K N 4.806 125.216 120.400 0.017 0.000 3.225 398 K HA 0.085 4.404 4.320 -0.002 0.000 0.282 398 K C 1.195 177.807 176.600 0.019 0.000 1.060 398 K CA 0.845 57.142 56.287 0.016 0.000 1.186 398 K CB -0.396 32.115 32.500 0.018 0.000 1.214 398 K HN 0.900 nan 8.250 nan 0.000 0.428 399 E N 0.716 120.926 120.200 0.017 0.000 5.150 399 E HA -0.360 3.989 4.350 -0.002 0.000 0.167 399 E C 1.073 177.691 176.600 0.030 0.000 1.196 399 E CA 1.859 58.270 56.400 0.019 0.000 2.189 399 E CB -2.141 27.567 29.700 0.013 0.000 1.820 399 E HN 0.776 nan 8.360 nan 0.000 0.420 400 D N 1.054 121.474 120.400 0.033 0.000 2.228 400 D HA -0.224 4.414 4.640 -0.002 0.000 0.203 400 D C 1.839 178.175 176.300 0.061 0.000 0.988 400 D CA 1.929 55.952 54.000 0.038 0.000 0.864 400 D CB -0.366 40.453 40.800 0.032 0.000 0.928 400 D HN 0.817 nan 8.370 nan 0.000 0.469 401 Q N 0.139 119.990 119.800 0.085 0.000 1.868 401 Q HA 0.248 4.586 4.340 -0.002 0.000 0.233 401 Q C 2.710 178.776 176.000 0.110 0.000 0.967 401 Q CA 1.265 57.160 55.803 0.152 0.000 0.863 401 Q CB -0.689 28.174 28.738 0.208 0.000 0.907 401 Q HN 0.303 nan 8.270 nan 0.000 0.442 402 L N -0.045 121.211 121.223 0.056 0.000 3.408 402 L HA -0.468 3.871 4.340 -0.002 0.000 0.169 402 L C 2.033 178.923 176.870 0.033 0.000 4.458 402 L CA 3.406 58.260 54.840 0.023 0.000 0.440 402 L CB -2.367 39.705 42.059 0.022 0.000 3.559 402 L HN 0.634 nan 8.230 nan 0.000 0.676 403 E N -1.931 118.307 120.200 0.063 0.000 2.051 403 E HA -0.256 4.093 4.350 -0.002 0.000 0.192 403 E C 2.123 178.797 176.600 0.123 0.000 0.991 403 E CA 1.680 58.124 56.400 0.073 0.000 0.799 403 E CB -0.311 29.431 29.700 0.070 0.000 0.748 403 E HN 1.245 nan 8.360 nan 0.000 0.449 404 Y N 1.951 122.253 120.300 0.004 0.000 2.114 404 Y HA -0.308 4.242 4.550 0.000 0.000 0.282 404 Y C 2.258 178.160 175.900 0.004 0.000 1.165 404 Y CA 2.358 60.461 58.100 0.005 0.000 1.148 404 Y CB -1.030 37.433 38.460 0.004 0.000 0.972 404 Y HN 0.181 nan 8.280 nan 0.000 0.504 405 Q N 0.270 119.963 119.800 -0.178 0.000 2.291 405 Q HA -0.196 4.143 4.340 -0.002 0.000 0.206 405 Q C 1.979 177.912 176.000 -0.113 0.000 0.976 405 Q CA 1.990 57.639 55.803 -0.255 0.000 0.875 405 Q CB -0.282 28.341 28.738 -0.192 0.000 0.927 405 Q HN 0.513 nan 8.270 nan 0.000 0.450 406 E N 0.119 120.300 120.200 -0.031 0.000 2.051 406 E HA -0.153 4.196 4.350 -0.002 0.000 0.189 406 E C 1.675 178.288 176.600 0.021 0.000 0.979 406 E CA 1.318 57.716 56.400 -0.003 0.000 0.803 406 E CB -0.213 29.497 29.700 0.016 0.000 0.761 406 E HN 0.468 nan 8.360 nan 0.000 0.451 407 E N 0.091 120.323 120.200 0.053 0.000 2.038 407 E HA -0.202 4.147 4.350 -0.002 0.000 0.195 407 E C 2.026 178.666 176.600 0.067 0.000 1.000 407 E CA 1.846 58.291 56.400 0.074 0.000 0.803 407 E CB -0.270 29.500 29.700 0.117 0.000 0.750 407 E HN 0.285 nan 8.360 nan 0.000 0.448 408 M N -0.039 119.588 119.600 0.045 0.000 2.082 408 M HA -0.260 4.219 4.480 -0.002 0.000 0.258 408 M C 2.642 178.964 176.300 0.036 0.000 1.071 408 M CA 2.813 58.125 55.300 0.020 0.000 1.103 408 M CB -0.778 31.764 32.600 -0.096 0.000 1.307 408 M HN 0.252 nan 8.290 nan 0.000 0.409 409 K N 0.223 120.617 120.400 -0.011 0.000 2.113 409 K HA -0.072 4.247 4.320 -0.002 0.000 0.208 409 K C 2.029 178.686 176.600 0.095 0.000 1.047 409 K CA 1.933 58.223 56.287 0.005 0.000 0.928 409 K CB -1.536 30.939 32.500 -0.041 0.000 0.716 409 K HN 0.570 nan 8.250 nan 0.000 0.446 410 A N 1.674 124.536 122.820 0.070 0.000 1.898 410 A HA -0.188 4.131 4.320 -0.002 0.000 0.216 410 A C 2.226 179.862 177.584 0.087 0.000 1.181 410 A CA 1.695 53.776 52.037 0.074 0.000 0.620 410 A CB -0.371 18.661 19.000 0.053 0.000 0.819 410 A HN 0.612 nan 8.150 nan 0.000 0.442 411 N N -1.295 117.462 118.700 0.094 0.000 2.142 411 N HA -0.163 4.576 4.740 -0.002 0.000 0.186 411 N C 1.579 177.151 175.510 0.104 0.000 1.023 411 N CA 1.653 54.757 53.050 0.090 0.000 0.852 411 N CB -0.697 37.846 38.487 0.093 0.000 0.998 411 N HN 0.687 nan 8.380 nan 0.000 0.424 412 Y N 1.998 122.303 120.300 0.008 0.000 2.053 412 Y HA -0.241 4.308 4.550 -0.003 0.000 0.277 412 Y C 2.530 178.434 175.900 0.007 0.000 1.159 412 Y CA 1.895 59.993 58.100 -0.003 0.000 1.125 412 Y CB -0.305 38.134 38.460 -0.035 0.000 0.969 412 Y HN -0.109 nan 8.280 nan 0.000 0.492 413 R N 0.234 120.808 120.500 0.124 0.000 2.091 413 R HA -0.166 4.173 4.340 -0.002 0.000 0.238 413 R C 2.703 178.969 176.300 -0.057 0.000 1.136 413 R CA 2.162 58.268 56.100 0.010 0.000 0.959 413 R CB -0.802 29.576 30.300 0.131 0.000 0.856 413 R HN 0.637 nan 8.270 nan 0.000 0.437 414 E N 1.415 121.610 120.200 -0.009 0.000 2.021 414 E HA -0.289 4.059 4.350 -0.002 0.000 0.200 414 E C 1.755 178.332 176.600 -0.040 0.000 1.015 414 E CA 1.967 58.360 56.400 -0.012 0.000 0.824 414 E CB -0.932 28.776 29.700 0.013 0.000 0.762 414 E HN 0.643 nan 8.360 nan 0.000 0.454 415 M N -0.307 119.267 119.600 -0.042 0.000 2.149 415 M HA 0.130 4.609 4.480 -0.002 0.000 0.261 415 M C 2.640 178.888 176.300 -0.087 0.000 1.064 415 M CA 2.345 57.621 55.300 -0.039 0.000 1.102 415 M CB -0.235 32.373 32.600 0.013 0.000 1.369 415 M HN 0.309 nan 8.290 nan 0.000 0.408 416 A N 1.193 123.898 122.820 -0.193 0.000 1.948 416 A HA -0.162 4.157 4.320 -0.002 0.000 0.220 416 A C 2.444 179.955 177.584 -0.121 0.000 1.177 416 A CA 3.237 55.134 52.037 -0.234 0.000 0.636 416 A CB -1.323 17.425 19.000 -0.420 0.000 0.815 416 A HN 0.703 nan 8.150 nan 0.000 0.449 417 K N -0.104 120.242 120.400 -0.090 0.000 2.057 417 K HA -0.124 4.195 4.320 -0.002 0.000 0.206 417 K C 1.867 178.431 176.600 -0.059 0.000 1.050 417 K CA 2.031 58.283 56.287 -0.057 0.000 0.935 417 K CB -0.759 31.718 32.500 -0.037 0.000 0.715 417 K HN 0.668 nan 8.250 nan 0.000 0.439 418 E N 0.582 120.746 120.200 -0.060 0.000 2.058 418 E HA -0.120 4.229 4.350 -0.002 0.000 0.194 418 E C 1.938 178.480 176.600 -0.097 0.000 0.997 418 E CA 1.544 57.904 56.400 -0.066 0.000 0.801 418 E CB -0.274 29.394 29.700 -0.052 0.000 0.746 418 E HN 0.533 nan 8.360 nan 0.000 0.450 419 L N -0.084 121.080 121.223 -0.099 0.000 2.005 419 L HA -0.158 4.181 4.340 -0.002 0.000 0.207 419 L C 2.668 179.457 176.870 -0.135 0.000 1.072 419 L CA 1.415 56.172 54.840 -0.139 0.000 0.744 419 L CB -0.677 41.331 42.059 -0.086 0.000 0.895 419 L HN 0.107 nan 8.230 nan 0.000 0.433 420 S N -0.505 115.141 115.700 -0.090 0.000 2.372 420 S HA -0.321 4.148 4.470 -0.002 0.000 0.227 420 S C 1.846 176.387 174.600 -0.098 0.000 1.044 420 S CA 1.947 60.104 58.200 -0.072 0.000 1.050 420 S CB -0.359 62.815 63.200 -0.043 0.000 0.901 420 S HN 0.471 nan 8.310 nan 0.000 0.447 421 E N 0.794 120.937 120.200 -0.094 0.000 2.035 421 E HA -0.221 4.128 4.350 -0.002 0.000 0.204 421 E C 1.916 178.393 176.600 -0.206 0.000 1.025 421 E CA 1.887 58.231 56.400 -0.094 0.000 0.835 421 E CB -0.321 29.337 29.700 -0.070 0.000 0.764 421 E HN 0.602 nan 8.360 nan 0.000 0.457 422 I N 0.015 120.436 120.570 -0.249 0.000 2.493 422 I HA -0.194 3.975 4.170 -0.002 0.000 0.254 422 I C 2.557 178.281 176.117 -0.656 0.000 1.160 422 I CA 0.786 61.869 61.300 -0.361 0.000 1.445 422 I CB -0.202 37.656 38.000 -0.237 0.000 1.086 422 I HN 0.213 nan 8.210 nan 0.000 0.433 423 M N -0.175 119.139 119.600 -0.476 0.000 2.502 423 M HA 0.065 4.544 4.480 -0.002 0.000 0.243 423 M C 0.074 176.203 176.300 -0.285 0.000 1.130 423 M CA 0.396 55.477 55.300 -0.364 0.000 1.055 423 M CB 0.024 32.526 32.600 -0.164 0.000 1.457 423 M HN 0.293 nan 8.290 nan 0.000 0.488 424 H N 0.471 119.530 119.070 -0.019 0.000 2.862 424 H HA -0.160 4.395 4.556 -0.002 0.000 0.290 424 H C -0.460 174.865 175.328 -0.004 0.000 1.211 424 H CA 1.306 57.348 56.048 -0.011 0.000 1.140 424 H CB -2.435 27.323 29.762 -0.008 0.000 1.341 424 H HN 0.618 nan 8.280 nan 0.000 0.392 425 E N -1.946 118.281 120.200 0.045 0.000 2.433 425 E HA 0.702 5.051 4.350 -0.002 0.000 0.264 425 E C 0.100 176.711 176.600 0.018 0.000 0.960 425 E CA -0.662 55.762 56.400 0.039 0.000 0.866 425 E CB 0.732 30.457 29.700 0.040 0.000 1.615 425 E HN 0.226 nan 8.360 nan 0.000 0.442 426 Q N -0.496 119.318 119.800 0.022 0.000 2.318 426 Q HA 0.744 5.083 4.340 -0.002 0.000 0.222 426 Q C -0.076 175.931 176.000 0.012 0.000 1.003 426 Q CA 0.183 55.996 55.803 0.017 0.000 0.936 426 Q CB 0.447 29.198 28.738 0.023 0.000 1.204 426 Q HN 1.146 nan 8.270 nan 0.000 0.524 427 L N 0.000 121.226 121.223 0.006 0.000 2.949 427 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 427 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 427 L CB 0.000 42.037 42.059 -0.036 0.000 0.961 427 L HN 0.000 nan 8.230 nan 0.000 0.502