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 3fz0_1_D DATA FIRST_RESID 3 DATA SEQUENCE HRKLIIDTDC GGDDAIAIML AMTQPDVEVI AITVVWGNVE VNQGMENIGK DATA SEQUENCE LLDLYDADIP FFRGAEGPLV GERETVQWGG FGSDGFGDAG FPPSQRVALQ DATA SEQUENCE PKRHAALEIL KILEEAEPSD DVVYQLVALG PLTNVALALR LNPDLFSKLG DATA SEQUENCE TDTIPGIVIM NGTSESKGNS NMAAEFNSHC DPEAGVVVLQ HKGWKCPVQL DATA SEQUENCE VNWEVTVNSP MTWGFYDKLV NRXXXXXXXX XXXQNKWQEF IEKLFQRLEA DATA SEQUENCE FTRXXXXXXX XXXXXXXXXX XVTCVVPDAV AVLVAIRPES VLDSFLTYVT DATA SEQUENCE VELHGRETRG ATCIDWYGTE QSMAKKGRWR NCNVITKVDN EMFLKALRDI DATA SEQUENCE VEYVA 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.269 175.328 -0.098 0.000 0.993 3 H CA 0.000 56.010 56.048 -0.063 0.000 1.023 3 H CB 0.000 29.722 29.762 -0.066 0.000 1.292 4 R N 2.479 122.978 120.500 -0.001 0.000 2.312 4 R HA 0.449 4.788 4.340 -0.001 0.000 0.311 4 R C -0.518 175.717 176.300 -0.108 0.000 1.004 4 R CA -1.037 55.026 56.100 -0.062 0.000 0.902 4 R CB 0.982 31.254 30.300 -0.047 0.000 1.073 4 R HN 0.235 nan 8.270 nan 0.000 0.457 5 K N 4.477 124.742 120.400 -0.224 0.000 2.339 5 K HA 0.374 4.694 4.320 -0.001 0.000 0.264 5 K C -0.570 175.976 176.600 -0.089 0.000 0.986 5 K CA -0.338 55.808 56.287 -0.235 0.000 0.866 5 K CB 1.439 33.603 32.500 -0.561 0.000 1.103 5 K HN 0.450 nan 8.250 nan 0.000 0.441 6 L N 4.170 125.379 121.223 -0.024 0.000 2.317 6 L HA 0.572 4.911 4.340 -0.001 0.000 0.281 6 L C 0.189 177.094 176.870 0.058 0.000 1.024 6 L CA -1.078 53.776 54.840 0.023 0.000 0.810 6 L CB 1.172 43.231 42.059 -0.000 0.000 1.240 6 L HN 0.388 nan 8.230 nan 0.000 0.427 7 I N 3.796 124.416 120.570 0.083 0.000 2.321 7 I HA 0.363 4.533 4.170 -0.001 0.000 0.291 7 I C -0.287 175.874 176.117 0.073 0.000 0.998 7 I CA -0.206 61.148 61.300 0.089 0.000 1.227 7 I CB 1.521 39.578 38.000 0.095 0.000 1.368 7 I HN 0.407 nan 8.210 nan 0.000 0.466 8 I N 5.424 126.036 120.570 0.070 0.000 2.355 8 I HA 0.223 4.392 4.170 -0.001 0.000 0.288 8 I C -0.533 175.628 176.117 0.073 0.000 0.999 8 I CA -0.342 60.990 61.300 0.054 0.000 1.163 8 I CB 1.472 39.488 38.000 0.027 0.000 1.316 8 I HN 0.554 nan 8.210 nan 0.000 0.454 9 D N 4.463 124.904 120.400 0.068 0.000 2.232 9 D HA 0.479 5.118 4.640 -0.001 0.000 0.242 9 D C -0.566 175.763 176.300 0.047 0.000 1.093 9 D CA 0.113 54.156 54.000 0.072 0.000 0.845 9 D CB 1.255 42.102 40.800 0.077 0.000 1.124 9 D HN 0.459 nan 8.370 nan 0.000 0.467 10 T N 1.532 116.114 114.554 0.047 0.000 2.932 10 T HA 0.232 4.582 4.350 -0.001 0.000 0.318 10 T C -0.804 173.913 174.700 0.027 0.000 1.265 10 T CA -0.772 61.349 62.100 0.034 0.000 1.036 10 T CB 1.158 70.050 68.868 0.040 0.000 1.209 10 T HN 0.428 nan 8.240 nan 0.000 0.484 11 D N 1.036 121.448 120.400 0.019 0.000 2.368 11 D HA 0.135 4.775 4.640 -0.001 0.000 0.218 11 D C 0.788 177.119 176.300 0.052 0.000 1.112 11 D CA -0.085 53.931 54.000 0.027 0.000 0.834 11 D CB -1.273 39.529 40.800 0.002 0.000 0.953 11 D HN 0.726 nan 8.370 nan 0.000 0.505 12 C N -0.289 119.042 119.300 0.052 0.000 4.454 12 C HA 0.047 4.506 4.460 -0.001 0.000 0.298 12 C C 1.283 176.358 174.990 0.142 0.000 1.384 12 C CA -0.270 58.782 59.018 0.057 0.000 2.002 12 C CB -2.495 25.217 27.740 -0.047 0.000 1.249 12 C HN 0.611 nan 8.230 nan 0.000 0.783 13 G N 0.107 108.977 108.800 0.117 0.000 2.525 13 G HA2 0.540 4.500 3.960 -0.001 0.000 0.287 13 G HA3 0.540 4.500 3.960 -0.001 0.000 0.287 13 G C 1.001 175.776 174.900 -0.209 0.000 1.350 13 G CA 0.199 45.318 45.100 0.030 0.000 1.039 13 G HN 0.868 nan 8.290 nan 0.000 0.513 14 G N -0.056 108.066 108.800 -1.130 0.000 2.421 14 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.216 14 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.216 14 G C 1.357 175.892 174.900 -0.610 0.000 1.171 14 G CA 1.623 45.816 45.100 -1.512 0.000 0.775 14 G HN 0.666 nan 8.290 nan 0.000 0.543 15 D N 1.217 121.350 120.400 -0.446 0.000 2.219 15 D HA -0.073 4.567 4.640 -0.001 0.000 0.205 15 D C 1.449 177.800 176.300 0.086 0.000 0.970 15 D CA 1.286 55.351 54.000 0.109 0.000 0.851 15 D CB -0.692 40.265 40.800 0.261 0.000 0.943 15 D HN 0.303 nan 8.370 nan 0.000 0.488 16 D N 1.449 121.866 120.400 0.028 0.000 2.123 16 D HA -0.097 4.543 4.640 -0.001 0.000 0.196 16 D C 2.249 178.607 176.300 0.097 0.000 0.992 16 D CA 2.248 56.289 54.000 0.068 0.000 0.833 16 D CB -0.249 40.596 40.800 0.076 0.000 0.954 16 D HN 0.361 nan 8.370 nan 0.000 0.455 17 A N 0.837 123.737 122.820 0.133 0.000 1.877 17 A HA -0.169 4.151 4.320 -0.001 0.000 0.216 17 A C 2.083 179.746 177.584 0.130 0.000 1.186 17 A CA 1.005 53.147 52.037 0.176 0.000 0.620 17 A CB -0.603 18.504 19.000 0.178 0.000 0.822 17 A HN 0.117 nan 8.150 nan 0.000 0.443 18 I N 0.164 120.827 120.570 0.155 0.000 2.208 18 I HA -0.274 3.896 4.170 -0.001 0.000 0.245 18 I C 2.926 179.080 176.117 0.062 0.000 1.097 18 I CA 1.516 62.889 61.300 0.121 0.000 1.363 18 I CB -1.751 36.358 38.000 0.180 0.000 1.051 18 I HN 0.372 nan 8.210 nan 0.000 0.413 19 A N 1.061 123.929 122.820 0.080 0.000 1.902 19 A HA -0.170 4.150 4.320 -0.001 0.000 0.217 19 A C 2.393 179.965 177.584 -0.020 0.000 1.181 19 A CA 1.500 53.566 52.037 0.047 0.000 0.623 19 A CB -0.785 18.251 19.000 0.061 0.000 0.818 19 A HN 0.388 nan 8.150 nan 0.000 0.443 20 I N -0.765 119.786 120.570 -0.032 0.000 2.252 20 I HA -0.297 3.873 4.170 -0.001 0.000 0.245 20 I C 2.703 178.689 176.117 -0.218 0.000 1.102 20 I CA 1.462 62.699 61.300 -0.105 0.000 1.385 20 I CB -0.323 37.625 38.000 -0.086 0.000 1.064 20 I HN 0.336 nan 8.210 nan 0.000 0.414 21 M N -0.021 119.464 119.600 -0.192 0.000 2.108 21 M HA -0.253 4.226 4.480 -0.001 0.000 0.261 21 M C 2.428 178.546 176.300 -0.304 0.000 1.066 21 M CA 1.870 56.998 55.300 -0.287 0.000 1.107 21 M CB -0.414 32.112 32.600 -0.123 0.000 1.356 21 M HN 0.304 nan 8.290 nan 0.000 0.406 22 L N 0.152 121.264 121.223 -0.184 0.000 1.994 22 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 22 L C 2.699 179.458 176.870 -0.185 0.000 1.071 22 L CA 1.605 56.349 54.840 -0.159 0.000 0.745 22 L CB -0.420 41.598 42.059 -0.068 0.000 0.892 22 L HN 0.287 nan 8.230 nan 0.000 0.431 23 A N -0.448 122.273 122.820 -0.165 0.000 1.908 23 A HA -0.266 4.053 4.320 -0.001 0.000 0.218 23 A C 2.161 179.603 177.584 -0.236 0.000 1.181 23 A CA 2.135 54.075 52.037 -0.161 0.000 0.627 23 A CB -0.557 18.369 19.000 -0.123 0.000 0.818 23 A HN 0.553 nan 8.150 nan 0.000 0.445 24 M N -0.081 119.301 119.600 -0.364 0.000 2.619 24 M HA -0.039 4.441 4.480 -0.001 0.000 0.251 24 M C 1.260 177.172 176.300 -0.648 0.000 1.106 24 M CA 1.407 56.413 55.300 -0.492 0.000 1.086 24 M CB -0.069 32.085 32.600 -0.743 0.000 1.465 24 M HN 0.632 nan 8.290 nan 0.000 0.506 25 T N -4.063 110.128 114.554 -0.603 0.000 3.084 25 T HA 0.222 4.572 4.350 -0.001 0.000 0.270 25 T C 0.173 174.707 174.700 -0.275 0.000 1.008 25 T CA -0.371 61.276 62.100 -0.755 0.000 0.900 25 T CB 0.277 68.717 68.868 -0.714 0.000 1.084 25 T HN 0.063 nan 8.240 nan 0.000 0.538 26 Q N 3.040 122.727 119.800 -0.188 0.000 2.256 26 Q HA 0.532 4.872 4.340 -0.001 0.000 0.257 26 Q C -2.704 173.274 176.000 -0.037 0.000 0.936 26 Q CA -2.258 53.495 55.803 -0.084 0.000 0.903 26 Q CB 1.615 30.301 28.738 -0.087 0.000 1.263 26 Q HN 0.153 nan 8.270 nan 0.000 0.440 27 P HA 0.153 nan 4.420 nan 0.000 0.277 27 P C -0.850 176.426 177.300 -0.039 0.000 1.240 27 P CA 0.023 63.126 63.100 0.005 0.000 0.798 27 P CB 0.633 32.339 31.700 0.009 0.000 0.979 28 D N -1.758 118.618 120.400 -0.040 0.000 3.012 28 D HA -0.105 4.535 4.640 -0.001 0.000 0.222 28 D C -0.443 175.836 176.300 -0.035 0.000 1.167 28 D CA 0.798 54.718 54.000 -0.133 0.000 0.854 28 D CB -1.562 39.046 40.800 -0.319 0.000 1.107 28 D HN 0.133 nan 8.370 nan 0.000 0.421 29 V N 0.422 120.334 119.914 -0.003 0.000 2.656 29 V HA 0.505 4.625 4.120 -0.001 0.000 0.307 29 V C 0.118 176.202 176.094 -0.016 0.000 1.051 29 V CA -0.624 61.663 62.300 -0.022 0.000 0.893 29 V CB 2.722 34.511 31.823 -0.056 0.000 0.999 29 V HN 0.052 nan 8.190 nan 0.000 0.426 30 E N 2.971 123.154 120.200 -0.028 0.000 2.265 30 E HA 0.466 4.815 4.350 -0.001 0.000 0.262 30 E C -1.629 174.945 176.600 -0.043 0.000 0.889 30 E CA -0.514 55.865 56.400 -0.034 0.000 0.789 30 E CB 2.279 31.965 29.700 -0.023 0.000 1.221 30 E HN 0.477 nan 8.360 nan 0.000 0.414 31 V N 7.036 126.919 119.914 -0.052 0.000 2.439 31 V HA 0.060 4.180 4.120 -0.001 0.000 0.271 31 V C 1.316 177.414 176.094 0.007 0.000 1.040 31 V CA 0.335 62.616 62.300 -0.032 0.000 1.002 31 V CB 0.416 32.199 31.823 -0.066 0.000 1.000 31 V HN 0.681 nan 8.190 nan 0.000 0.477 32 I N 2.156 122.751 120.570 0.042 0.000 3.854 32 I HA 0.701 4.871 4.170 -0.001 0.000 0.312 32 I C 0.739 176.935 176.117 0.132 0.000 1.273 32 I CA 0.290 61.636 61.300 0.077 0.000 1.298 32 I CB 0.385 38.437 38.000 0.087 0.000 1.071 32 I HN 0.538 nan 8.210 nan 0.000 0.428 33 A N 1.319 124.225 122.820 0.145 0.000 2.594 33 A HA 0.767 5.086 4.320 -0.001 0.000 0.296 33 A C -1.332 176.377 177.584 0.209 0.000 1.061 33 A CA -0.397 51.783 52.037 0.238 0.000 0.689 33 A CB 1.175 20.332 19.000 0.263 0.000 1.280 33 A HN 0.207 nan 8.150 nan 0.000 0.406 34 I N 2.145 122.882 120.570 0.278 0.000 2.389 34 I HA 0.456 4.626 4.170 -0.001 0.000 0.288 34 I C 0.109 176.416 176.117 0.316 0.000 0.999 34 I CA -0.382 61.049 61.300 0.218 0.000 1.129 34 I CB 2.348 40.424 38.000 0.126 0.000 1.288 34 I HN 0.726 nan 8.210 nan 0.000 0.444 35 T N 3.411 118.104 114.554 0.232 0.000 2.779 35 T HA 0.620 4.970 4.350 -0.001 0.000 0.280 35 T C -0.398 174.400 174.700 0.163 0.000 0.987 35 T CA -0.737 61.503 62.100 0.234 0.000 0.966 35 T CB 1.550 70.522 68.868 0.172 0.000 0.933 35 T HN 0.145 nan 8.240 nan 0.000 0.442 36 V N 4.029 124.041 119.914 0.162 0.000 2.439 36 V HA 0.632 4.752 4.120 -0.001 0.000 0.282 36 V C 0.118 176.270 176.094 0.097 0.000 1.039 36 V CA -0.619 61.752 62.300 0.117 0.000 0.913 36 V CB 1.402 33.301 31.823 0.128 0.000 0.983 36 V HN 0.872 nan 8.190 nan 0.000 0.460 37 V N 5.538 125.499 119.914 0.078 0.000 2.914 37 V HA 0.619 4.739 4.120 -0.001 0.000 0.314 37 V C -0.570 175.576 176.094 0.086 0.000 1.084 37 V CA -0.827 61.524 62.300 0.085 0.000 0.963 37 V CB 2.059 33.884 31.823 0.004 0.000 1.025 37 V HN 1.001 nan 8.190 nan 0.000 0.432 38 W N 5.108 126.445 121.300 0.061 0.000 2.089 38 W HA 0.615 5.275 4.660 -0.000 0.000 0.355 38 W C 0.156 176.738 176.519 0.105 0.000 1.305 38 W CA 0.549 57.938 57.345 0.073 0.000 1.281 38 W CB -0.348 29.144 29.460 0.053 0.000 1.183 38 W HN 1.044 nan 8.180 nan 0.000 0.604 39 G N 0.862 109.708 108.800 0.076 0.000 2.229 39 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.089 39 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.089 39 G C 0.608 175.745 174.900 0.396 0.000 0.832 39 G CA -0.013 45.045 45.100 -0.069 0.000 1.234 39 G HN 0.436 nan 8.290 nan 0.000 0.466 40 N N 0.655 119.530 118.700 0.292 0.000 2.331 40 N HA 0.074 4.814 4.740 -0.001 0.000 0.180 40 N C 0.783 176.410 175.510 0.196 0.000 1.019 40 N CA 1.666 54.825 53.050 0.181 0.000 0.881 40 N CB 0.564 39.081 38.487 0.050 0.000 0.972 40 N HN 0.856 nan 8.380 nan 0.000 0.435 41 V N -1.886 118.139 119.914 0.185 0.000 3.007 41 V HA 0.385 4.505 4.120 -0.001 0.000 0.311 41 V C -0.079 176.125 176.094 0.183 0.000 1.120 41 V CA -1.343 61.057 62.300 0.167 0.000 0.980 41 V CB 2.362 34.259 31.823 0.123 0.000 1.033 41 V HN 0.115 nan 8.190 nan 0.000 0.429 42 E N 1.876 122.175 120.200 0.166 0.000 2.442 42 E HA 0.108 4.458 4.350 -0.001 0.000 0.262 42 E C 0.522 177.203 176.600 0.135 0.000 1.004 42 E CA -0.068 56.429 56.400 0.163 0.000 0.928 42 E CB 1.718 31.489 29.700 0.118 0.000 0.937 42 E HN 0.570 nan 8.360 nan 0.000 0.446 43 V N 4.289 124.293 119.914 0.150 0.000 2.317 43 V HA -0.354 3.765 4.120 -0.001 0.000 0.251 43 V C 2.029 178.171 176.094 0.080 0.000 1.065 43 V CA 2.308 64.678 62.300 0.116 0.000 1.049 43 V CB -0.806 31.085 31.823 0.113 0.000 0.651 43 V HN 0.719 nan 8.190 nan 0.000 0.450 44 N N -0.203 118.539 118.700 0.070 0.000 2.104 44 N HA -0.220 4.520 4.740 -0.001 0.000 0.190 44 N C 1.924 177.462 175.510 0.048 0.000 1.024 44 N CA 1.748 54.831 53.050 0.055 0.000 0.853 44 N CB -0.335 38.181 38.487 0.048 0.000 1.008 44 N HN 0.557 nan 8.380 nan 0.000 0.424 45 Q N 0.563 120.392 119.800 0.048 0.000 2.123 45 Q HA 0.044 4.383 4.340 -0.001 0.000 0.199 45 Q C 1.922 177.908 176.000 -0.024 0.000 0.966 45 Q CA 1.618 57.435 55.803 0.025 0.000 0.845 45 Q CB -0.792 27.974 28.738 0.046 0.000 0.907 45 Q HN 0.342 nan 8.270 nan 0.000 0.439 46 G N 0.445 109.246 108.800 0.000 0.000 2.459 46 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.217 46 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.217 46 G C 1.325 176.196 174.900 -0.048 0.000 1.183 46 G CA 1.194 46.272 45.100 -0.036 0.000 0.776 46 G HN 0.285 nan 8.290 nan 0.000 0.552 47 M N 0.677 120.304 119.600 0.046 0.000 2.089 47 M HA -0.082 4.398 4.480 -0.001 0.000 0.257 47 M C 2.427 178.780 176.300 0.088 0.000 1.071 47 M CA 1.181 56.569 55.300 0.146 0.000 1.096 47 M CB -1.078 31.617 32.600 0.157 0.000 1.330 47 M HN 0.222 nan 8.290 nan 0.000 0.403 48 E N 0.299 120.507 120.200 0.015 0.000 2.077 48 E HA -0.144 4.206 4.350 -0.001 0.000 0.193 48 E C 1.756 178.267 176.600 -0.148 0.000 0.989 48 E CA 0.976 57.368 56.400 -0.013 0.000 0.800 48 E CB -0.613 29.091 29.700 0.007 0.000 0.746 48 E HN 0.534 nan 8.360 nan 0.000 0.452 49 N N 1.012 119.499 118.700 -0.355 0.000 2.058 49 N HA -0.122 4.617 4.740 -0.001 0.000 0.191 49 N C 1.881 177.039 175.510 -0.586 0.000 1.037 49 N CA 0.770 53.287 53.050 -0.887 0.000 0.848 49 N CB -0.368 37.224 38.487 -1.491 0.000 1.021 49 N HN 0.135 nan 8.380 nan 0.000 0.422 50 I N 0.991 121.306 120.570 -0.424 0.000 2.208 50 I HA -0.143 4.027 4.170 -0.001 0.000 0.245 50 I C 2.373 178.146 176.117 -0.574 0.000 1.097 50 I CA 1.125 62.143 61.300 -0.471 0.000 1.363 50 I CB -1.829 35.799 38.000 -0.619 0.000 1.051 50 I HN 0.129 nan 8.210 nan 0.000 0.413 51 G N 0.854 109.367 108.800 -0.479 0.000 2.440 51 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.218 51 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.218 51 G C 1.833 176.681 174.900 -0.087 0.000 1.154 51 G CA 0.588 45.555 45.100 -0.223 0.000 0.767 51 G HN 0.354 nan 8.290 nan 0.000 0.552 52 K N -0.519 119.860 120.400 -0.036 0.000 2.097 52 K HA 0.064 4.384 4.320 -0.001 0.000 0.205 52 K C 2.317 178.932 176.600 0.025 0.000 1.050 52 K CA 0.743 57.068 56.287 0.063 0.000 0.938 52 K CB -0.237 32.377 32.500 0.190 0.000 0.718 52 K HN 0.262 nan 8.250 nan 0.000 0.442 53 L N 1.291 122.545 121.223 0.051 0.000 2.056 53 L HA -0.105 4.235 4.340 -0.001 0.000 0.207 53 L C 1.722 178.568 176.870 -0.040 0.000 1.078 53 L CA 1.573 56.394 54.840 -0.032 0.000 0.749 53 L CB -0.228 41.906 42.059 0.125 0.000 0.901 53 L HN 0.114 nan 8.230 nan 0.000 0.433 54 L N -0.985 120.191 121.223 -0.078 0.000 2.217 54 L HA -0.120 4.220 4.340 -0.001 0.000 0.211 54 L C 2.140 179.043 176.870 0.055 0.000 1.107 54 L CA 0.661 55.491 54.840 -0.018 0.000 0.783 54 L CB -0.856 41.137 42.059 -0.110 0.000 0.919 54 L HN 0.228 nan 8.230 nan 0.000 0.442 55 D N 0.525 120.936 120.400 0.018 0.000 2.104 55 D HA -0.209 4.431 4.640 -0.001 0.000 0.194 55 D C 2.114 178.422 176.300 0.013 0.000 0.994 55 D CA 1.152 55.170 54.000 0.030 0.000 0.830 55 D CB -0.170 40.648 40.800 0.031 0.000 0.959 55 D HN 0.102 nan 8.370 nan 0.000 0.452 56 L N -0.267 120.925 121.223 -0.051 0.000 2.043 56 L HA -0.230 4.110 4.340 -0.001 0.000 0.212 56 L C 1.809 178.648 176.870 -0.053 0.000 1.075 56 L CA 1.726 56.485 54.840 -0.134 0.000 0.752 56 L CB -0.560 41.270 42.059 -0.382 0.000 0.891 56 L HN 0.124 nan 8.230 nan 0.000 0.432 57 Y N -1.269 119.095 120.300 0.106 0.000 2.500 57 Y HA 0.088 4.638 4.550 -0.001 0.000 0.270 57 Y C 0.996 176.976 175.900 0.133 0.000 1.134 57 Y CA 0.295 58.520 58.100 0.210 0.000 1.293 57 Y CB 0.009 38.523 38.460 0.090 0.000 1.063 57 Y HN 0.190 nan 8.280 nan 0.000 0.534 58 D N 0.216 120.727 120.400 0.186 0.000 2.751 58 D HA -0.185 4.455 4.640 -0.001 0.000 0.233 58 D C -0.097 176.284 176.300 0.135 0.000 1.149 58 D CA 0.642 54.717 54.000 0.125 0.000 0.682 58 D CB -0.874 39.978 40.800 0.087 0.000 1.068 58 D HN 0.311 nan 8.370 nan 0.000 0.429 59 A N 0.262 123.171 122.820 0.148 0.000 2.327 59 A HA 0.407 4.727 4.320 -0.001 0.000 0.283 59 A C 0.752 178.387 177.584 0.085 0.000 1.127 59 A CA -0.377 51.723 52.037 0.106 0.000 0.810 59 A CB 0.686 19.724 19.000 0.062 0.000 1.066 59 A HN 0.127 nan 8.150 nan 0.000 0.492 60 D N 1.976 122.423 120.400 0.077 0.000 2.460 60 D HA 0.158 4.798 4.640 -0.001 0.000 0.229 60 D C 0.089 176.439 176.300 0.084 0.000 1.170 60 D CA 0.282 54.329 54.000 0.078 0.000 0.827 60 D CB -0.058 40.779 40.800 0.062 0.000 0.973 60 D HN 0.531 nan 8.370 nan 0.000 0.496 61 I N 3.145 123.767 120.570 0.087 0.000 2.668 61 I HA 0.004 4.174 4.170 -0.001 0.000 0.285 61 I C -1.810 174.408 176.117 0.168 0.000 1.168 61 I CA -1.159 60.202 61.300 0.102 0.000 1.424 61 I CB 0.243 38.278 38.000 0.059 0.000 1.377 61 I HN -0.219 nan 8.210 nan 0.000 0.560 62 P HA 0.232 nan 4.420 nan 0.000 0.279 62 P C -1.123 176.180 177.300 0.004 0.000 1.239 62 P CA -0.091 63.001 63.100 -0.013 0.000 0.789 62 P CB 0.596 32.304 31.700 0.013 0.000 0.933 63 F N 0.439 120.077 119.950 -0.520 0.000 2.576 63 F HA 0.784 5.311 4.527 -0.001 0.000 0.313 63 F C -1.323 174.073 175.800 -0.673 0.000 1.078 63 F CA -1.347 56.428 58.000 -0.376 0.000 0.921 63 F CB 1.489 40.410 39.000 -0.132 0.000 1.232 63 F HN 0.023 nan 8.300 nan 0.000 0.459 64 F N 0.909 120.910 119.950 0.085 0.000 2.556 64 F HA 0.555 5.081 4.527 -0.001 0.000 0.314 64 F C -0.046 175.754 175.800 0.000 0.000 1.106 64 F CA -1.123 56.870 58.000 -0.011 0.000 0.911 64 F CB 2.093 41.096 39.000 0.006 0.000 1.190 64 F HN 0.394 nan 8.300 nan 0.000 0.448 65 R N 1.549 122.107 120.500 0.096 0.000 2.401 65 R HA 0.463 4.802 4.340 -0.001 0.000 0.299 65 R C 0.430 176.643 176.300 -0.145 0.000 1.064 65 R CA -0.064 56.041 56.100 0.007 0.000 1.000 65 R CB 0.534 30.823 30.300 -0.019 0.000 0.973 65 R HN 0.924 nan 8.270 nan 0.000 0.438 66 G N 1.146 109.854 108.800 -0.153 0.000 3.039 66 G HA2 0.517 4.477 3.960 -0.001 0.000 0.159 66 G HA3 0.517 4.477 3.960 -0.001 0.000 0.159 66 G C -0.895 173.884 174.900 -0.201 0.000 1.284 66 G CA -0.568 44.312 45.100 -0.366 0.000 0.996 66 G HN 0.666 nan 8.290 nan 0.000 0.592 67 A N -0.692 122.195 122.820 0.112 0.000 2.477 67 A HA 0.426 4.745 4.320 -0.001 0.000 0.246 67 A C 0.727 178.473 177.584 0.270 0.000 1.078 67 A CA 0.137 52.334 52.037 0.265 0.000 0.770 67 A CB 0.258 19.466 19.000 0.347 0.000 1.011 67 A HN 0.649 nan 8.150 nan 0.000 0.494 68 E N 1.049 121.313 120.200 0.106 0.000 2.478 68 E HA 0.231 4.580 4.350 -0.001 0.000 0.194 68 E C 0.874 177.291 176.600 -0.306 0.000 1.045 68 E CA 0.574 56.990 56.400 0.027 0.000 0.868 68 E CB 0.383 30.086 29.700 0.006 0.000 0.885 68 E HN 0.852 nan 8.360 nan 0.000 0.505 69 G N 0.677 109.128 108.800 -0.582 0.000 2.663 69 G HA2 0.346 4.306 3.960 -0.001 0.000 0.299 69 G HA3 0.346 4.306 3.960 -0.001 0.000 0.299 69 G C -3.012 171.370 174.900 -0.863 0.000 1.372 69 G CA -1.225 43.130 45.100 -1.242 0.000 0.781 69 G HN -0.243 nan 8.290 nan 0.000 0.491 70 P HA 0.147 nan 4.420 nan 0.000 0.270 70 P C 1.132 178.436 177.300 0.006 0.000 1.227 70 P CA -0.575 62.506 63.100 -0.032 0.000 0.788 70 P CB 0.838 32.501 31.700 -0.063 0.000 0.926 71 L N 2.688 123.966 121.223 0.093 0.000 2.043 71 L HA -0.110 4.230 4.340 -0.001 0.000 0.212 71 L C 0.290 177.168 176.870 0.014 0.000 1.075 71 L CA 2.127 57.001 54.840 0.055 0.000 0.752 71 L CB -0.149 41.947 42.059 0.062 0.000 0.891 71 L HN 0.108 nan 8.230 nan 0.000 0.432 72 V N -0.044 119.873 119.914 0.005 0.000 2.447 72 V HA 0.752 4.871 4.120 -0.001 0.000 0.292 72 V C 0.180 176.257 176.094 -0.028 0.000 1.021 72 V CA -0.466 61.830 62.300 -0.007 0.000 0.850 72 V CB 0.427 32.258 31.823 0.013 0.000 1.005 72 V HN 0.566 nan 8.190 nan 0.000 0.426 73 G N 3.706 112.478 108.800 -0.047 0.000 2.756 73 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.678 73 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.678 73 G C -0.355 174.479 174.900 -0.110 0.000 1.349 73 G CA -0.057 45.008 45.100 -0.060 0.000 0.847 73 G HN 1.067 nan 8.290 nan 0.000 0.548 74 E N 0.226 120.363 120.200 -0.105 0.000 2.442 74 E HA 0.275 4.624 4.350 -0.001 0.000 0.262 74 E C 1.555 178.057 176.600 -0.163 0.000 1.004 74 E CA 0.058 56.374 56.400 -0.139 0.000 0.928 74 E CB 0.298 29.945 29.700 -0.088 0.000 0.937 74 E HN 0.699 nan 8.360 nan 0.000 0.446 75 R N 3.085 123.439 120.500 -0.244 0.000 2.640 75 R HA -0.040 4.300 4.340 -0.001 0.000 0.270 75 R C -0.109 176.130 176.300 -0.102 0.000 1.024 75 R CA 0.482 56.459 56.100 -0.205 0.000 1.085 75 R CB 0.346 30.501 30.300 -0.242 0.000 0.963 75 R HN 0.603 nan 8.270 nan 0.000 0.426 76 E N 1.040 121.167 120.200 -0.122 0.000 2.538 76 E HA 0.033 4.383 4.350 -0.001 0.000 0.207 76 E C -0.259 176.204 176.600 -0.228 0.000 1.002 76 E CA 0.074 56.391 56.400 -0.139 0.000 0.952 76 E CB 1.102 30.734 29.700 -0.113 0.000 1.031 76 E HN 0.843 nan 8.360 nan 0.000 0.476 77 T N -2.193 112.249 114.554 -0.187 0.000 2.948 77 T HA 0.598 4.948 4.350 -0.001 0.000 0.285 77 T C 0.031 174.810 174.700 0.132 0.000 1.019 77 T CA -0.723 61.335 62.100 -0.070 0.000 1.013 77 T CB 2.129 70.898 68.868 -0.166 0.000 1.117 77 T HN -0.189 nan 8.240 nan 0.000 0.533 78 V N 1.146 121.205 119.914 0.242 0.000 2.715 78 V HA 0.372 4.491 4.120 -0.001 0.000 0.310 78 V C -0.038 176.256 176.094 0.333 0.000 1.054 78 V CA -1.026 61.414 62.300 0.232 0.000 0.928 78 V CB 1.975 33.897 31.823 0.165 0.000 1.007 78 V HN 0.937 nan 8.190 nan 0.000 0.437 79 Q N 1.889 121.845 119.800 0.261 0.000 2.297 79 Q HA -0.026 4.313 4.340 -0.001 0.000 0.267 79 Q C 0.235 176.341 176.000 0.175 0.000 1.006 79 Q CA 0.000 55.943 55.803 0.233 0.000 0.896 79 Q CB 1.143 29.994 28.738 0.189 0.000 1.186 79 Q HN 0.829 nan 8.270 nan 0.000 0.392 80 W N 3.715 124.945 121.300 -0.116 0.000 2.354 80 W HA -0.099 4.561 4.660 -0.001 0.000 0.315 80 W C 1.276 177.723 176.519 -0.120 0.000 1.206 80 W CA 2.126 59.374 57.345 -0.161 0.000 1.290 80 W CB -0.324 28.966 29.460 -0.284 0.000 1.152 80 W HN 0.907 nan 8.180 nan 0.000 0.489 81 G N -0.982 107.725 108.800 -0.155 0.000 2.143 81 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.249 81 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.249 81 G C 1.160 175.693 174.900 -0.612 0.000 0.981 81 G CA 0.532 45.456 45.100 -0.294 0.000 0.665 81 G HN 0.875 nan 8.290 nan 0.000 0.528 82 G N -0.222 107.800 108.800 -1.298 0.000 2.422 82 G HA2 0.116 4.076 3.960 -0.001 0.000 0.218 82 G HA3 0.116 4.076 3.960 -0.001 0.000 0.218 82 G C 1.278 175.746 174.900 -0.720 0.000 1.140 82 G CA 1.238 45.312 45.100 -1.710 0.000 0.775 82 G HN 0.505 nan 8.290 nan 0.000 0.545 83 F N 1.095 120.881 119.950 -0.273 0.000 2.797 83 F HA 0.383 4.910 4.527 -0.001 0.000 0.302 83 F C 1.596 177.381 175.800 -0.024 0.000 1.130 83 F CA 0.708 58.650 58.000 -0.098 0.000 1.387 83 F CB 0.483 39.466 39.000 -0.029 0.000 1.107 83 F HN 0.398 nan 8.300 nan 0.000 0.577 84 G N -0.196 108.688 108.800 0.140 0.000 2.462 84 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.685 84 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.685 84 G C 0.646 175.615 174.900 0.115 0.000 1.295 84 G CA -0.334 44.850 45.100 0.139 0.000 0.941 84 G HN 0.191 nan 8.290 nan 0.000 0.554 85 S N -0.900 114.856 115.700 0.093 0.000 2.419 85 S HA -0.085 4.384 4.470 -0.001 0.000 0.233 85 S C 1.484 176.143 174.600 0.099 0.000 1.016 85 S CA 2.240 60.486 58.200 0.077 0.000 0.974 85 S CB -0.120 63.115 63.200 0.059 0.000 0.786 85 S HN 1.364 nan 8.310 nan 0.000 0.492 86 D N -0.049 120.427 120.400 0.126 0.000 2.363 86 D HA 0.250 4.890 4.640 -0.001 0.000 0.214 86 D C 1.310 177.734 176.300 0.206 0.000 1.093 86 D CA 0.378 54.466 54.000 0.146 0.000 0.837 86 D CB -0.626 40.261 40.800 0.144 0.000 0.948 86 D HN 0.526 nan 8.370 nan 0.000 0.507 87 G N 0.062 109.002 108.800 0.233 0.000 2.187 87 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.261 87 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.261 87 G C 0.174 175.312 174.900 0.397 0.000 1.000 87 G CA 0.550 45.831 45.100 0.301 0.000 0.718 87 G HN 0.400 nan 8.290 nan 0.000 0.519 88 F N -0.333 119.693 119.950 0.126 0.000 2.901 88 F HA 0.459 4.986 4.527 -0.001 0.000 0.329 88 F C 1.508 177.401 175.800 0.155 0.000 1.185 88 F CA 0.399 58.477 58.000 0.130 0.000 1.114 88 F CB 0.819 39.923 39.000 0.173 0.000 1.199 88 F HN 0.836 nan 8.300 nan 0.000 0.513 89 G N -0.058 108.852 108.800 0.183 0.000 2.194 89 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.236 89 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.236 89 G C 0.058 174.942 174.900 -0.027 0.000 0.987 89 G CA -0.123 45.007 45.100 0.049 0.000 0.635 89 G HN 0.214 nan 8.290 nan 0.000 0.520 90 D N -0.817 119.596 120.400 0.022 0.000 2.720 90 D HA -0.192 4.448 4.640 -0.001 0.000 0.229 90 D C 1.314 177.534 176.300 -0.133 0.000 1.198 90 D CA 1.443 55.429 54.000 -0.024 0.000 0.639 90 D CB -1.342 39.451 40.800 -0.012 0.000 1.003 90 D HN 1.348 nan 8.370 nan 0.000 0.411 91 A N -0.288 122.360 122.820 -0.287 0.000 2.220 91 A HA 0.476 4.796 4.320 -0.001 0.000 0.211 91 A C 1.964 179.257 177.584 -0.484 0.000 1.176 91 A CA 1.110 52.835 52.037 -0.521 0.000 0.834 91 A CB 0.357 18.717 19.000 -1.067 0.000 0.868 91 A HN 1.052 nan 8.150 nan 0.000 0.488 92 G N -0.860 107.751 108.800 -0.315 0.000 2.160 92 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.244 92 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.244 92 G C 0.021 174.876 174.900 -0.074 0.000 1.022 92 G CA -0.035 44.978 45.100 -0.146 0.000 0.741 92 G HN 0.380 nan 8.290 nan 0.000 0.508 93 F N 0.642 120.657 119.950 0.109 0.000 2.602 93 F HA 0.306 4.832 4.527 -0.001 0.000 0.367 93 F C -0.945 174.928 175.800 0.122 0.000 1.126 93 F CA -1.337 56.751 58.000 0.147 0.000 1.321 93 F CB 0.283 39.425 39.000 0.236 0.000 1.094 93 F HN -0.021 nan 8.300 nan 0.000 0.594 94 P HA 0.116 nan 4.420 nan 0.000 0.267 94 P C -2.479 174.936 177.300 0.192 0.000 1.205 94 P CA -0.961 62.257 63.100 0.196 0.000 0.765 94 P CB 0.014 31.806 31.700 0.153 0.000 0.828 95 P HA 0.028 nan 4.420 nan 0.000 0.267 95 P C -0.073 177.291 177.300 0.108 0.000 1.200 95 P CA 0.217 63.391 63.100 0.123 0.000 0.772 95 P CB 0.441 32.197 31.700 0.093 0.000 0.855 96 S N 1.441 117.203 115.700 0.103 0.000 2.525 96 S HA 0.101 4.570 4.470 -0.001 0.000 0.278 96 S C 0.940 175.595 174.600 0.092 0.000 1.234 96 S CA -0.514 57.744 58.200 0.098 0.000 1.058 96 S CB 0.262 63.523 63.200 0.102 0.000 0.983 96 S HN 0.268 nan 8.310 nan 0.000 0.495 97 Q N 3.214 123.063 119.800 0.081 0.000 2.451 97 Q HA 0.110 4.449 4.340 -0.001 0.000 0.206 97 Q C 1.596 177.637 176.000 0.070 0.000 0.947 97 Q CA 0.446 56.288 55.803 0.064 0.000 0.937 97 Q CB 0.005 28.773 28.738 0.050 0.000 1.025 97 Q HN 0.655 nan 8.270 nan 0.000 0.511 98 R N -0.063 120.507 120.500 0.115 0.000 2.148 98 R HA -0.049 4.290 4.340 -0.001 0.000 0.227 98 R C 2.275 178.633 176.300 0.097 0.000 1.103 98 R CA 0.689 56.880 56.100 0.153 0.000 0.983 98 R CB -0.112 30.361 30.300 0.289 0.000 0.874 98 R HN 0.020 nan 8.270 nan 0.000 0.451 99 V N 0.958 120.958 119.914 0.143 0.000 2.255 99 V HA -0.286 3.834 4.120 -0.001 0.000 0.247 99 V C 2.384 178.416 176.094 -0.103 0.000 1.051 99 V CA 2.149 64.472 62.300 0.038 0.000 1.018 99 V CB -0.729 31.162 31.823 0.113 0.000 0.641 99 V HN 0.416 nan 8.190 nan 0.000 0.445 100 A N -0.623 122.171 122.820 -0.044 0.000 2.067 100 A HA -0.075 4.245 4.320 -0.001 0.000 0.219 100 A C 2.137 179.670 177.584 -0.085 0.000 1.158 100 A CA 1.361 53.366 52.037 -0.055 0.000 0.661 100 A CB -0.511 18.477 19.000 -0.019 0.000 0.801 100 A HN 0.548 nan 8.150 nan 0.000 0.452 101 L N -0.483 120.680 121.223 -0.099 0.000 2.376 101 L HA -0.057 4.282 4.340 -0.001 0.000 0.219 101 L C 0.621 177.382 176.870 -0.181 0.000 1.133 101 L CA 0.120 54.897 54.840 -0.107 0.000 0.816 101 L CB -0.396 41.618 42.059 -0.075 0.000 0.933 101 L HN 0.377 nan 8.230 nan 0.000 0.449 102 Q N 0.681 120.295 119.800 -0.310 0.000 2.373 102 Q HA 0.232 4.571 4.340 -0.001 0.000 0.255 102 Q C -1.944 173.878 176.000 -0.296 0.000 0.980 102 Q CA -1.742 53.780 55.803 -0.468 0.000 0.882 102 Q CB -0.094 28.137 28.738 -0.846 0.000 1.249 102 Q HN -0.001 nan 8.270 nan 0.000 0.438 103 P HA 0.041 nan 4.420 nan 0.000 0.270 103 P C 0.424 177.728 177.300 0.006 0.000 1.223 103 P CA -0.186 62.890 63.100 -0.040 0.000 0.785 103 P CB 0.708 32.497 31.700 0.148 0.000 0.923 104 K N 0.688 121.119 120.400 0.051 0.000 2.305 104 K HA 0.016 4.336 4.320 -0.001 0.000 0.199 104 K C 0.742 177.411 176.600 0.116 0.000 1.047 104 K CA 0.292 56.613 56.287 0.057 0.000 0.976 104 K CB -0.151 32.372 32.500 0.039 0.000 0.765 104 K HN 0.394 nan 8.250 nan 0.000 0.474 105 R N 2.396 122.993 120.500 0.161 0.000 2.504 105 R HA -0.135 4.205 4.340 -0.001 0.000 0.302 105 R C 0.245 176.664 176.300 0.199 0.000 0.893 105 R CA 0.325 56.522 56.100 0.163 0.000 1.138 105 R CB -0.054 30.323 30.300 0.128 0.000 0.880 105 R HN 0.190 nan 8.270 nan 0.000 0.415 106 H N 3.178 122.292 119.070 0.072 0.000 2.972 106 H HA -0.080 4.476 4.556 -0.001 0.000 0.343 106 H C 0.826 176.182 175.328 0.045 0.000 1.054 106 H CA 0.883 56.975 56.048 0.073 0.000 1.412 106 H CB 1.114 30.905 29.762 0.049 0.000 1.385 106 H HN 0.780 nan 8.280 nan 0.000 0.600 107 A N 5.146 128.005 122.820 0.064 0.000 1.948 107 A HA -0.211 4.109 4.320 -0.001 0.000 0.220 107 A C 2.513 180.200 177.584 0.173 0.000 1.177 107 A CA 1.947 54.052 52.037 0.113 0.000 0.636 107 A CB -0.892 18.166 19.000 0.097 0.000 0.815 107 A HN 0.832 nan 8.150 nan 0.000 0.449 108 A N -0.290 122.788 122.820 0.430 0.000 1.902 108 A HA -0.031 4.288 4.320 -0.001 0.000 0.217 108 A C 2.105 179.735 177.584 0.076 0.000 1.181 108 A CA 1.491 53.650 52.037 0.204 0.000 0.623 108 A CB -0.559 18.496 19.000 0.093 0.000 0.818 108 A HN 0.492 nan 8.150 nan 0.000 0.443 109 L N -0.883 120.374 121.223 0.058 0.000 2.291 109 L HA -0.117 4.223 4.340 -0.001 0.000 0.214 109 L C 2.501 179.313 176.870 -0.097 0.000 1.120 109 L CA 1.407 56.236 54.840 -0.018 0.000 0.799 109 L CB -0.372 41.684 42.059 -0.005 0.000 0.925 109 L HN 0.500 nan 8.230 nan 0.000 0.446 110 E N 1.230 121.321 120.200 -0.181 0.000 2.107 110 E HA -0.153 4.197 4.350 -0.001 0.000 0.191 110 E C 2.106 178.551 176.600 -0.258 0.000 0.982 110 E CA 1.077 57.245 56.400 -0.388 0.000 0.809 110 E CB -0.126 29.016 29.700 -0.930 0.000 0.756 110 E HN 0.375 nan 8.360 nan 0.000 0.459 111 I N 0.477 120.960 120.570 -0.145 0.000 2.151 111 I HA -0.310 3.859 4.170 -0.001 0.000 0.243 111 I C 2.251 178.263 176.117 -0.174 0.000 1.080 111 I CA 1.126 62.364 61.300 -0.103 0.000 1.339 111 I CB -0.289 37.724 38.000 0.022 0.000 1.039 111 I HN 0.200 nan 8.210 nan 0.000 0.409 112 L N 0.407 121.547 121.223 -0.138 0.000 2.056 112 L HA -0.229 4.110 4.340 -0.001 0.000 0.207 112 L C 2.635 179.409 176.870 -0.160 0.000 1.078 112 L CA 1.415 56.160 54.840 -0.158 0.000 0.749 112 L CB -0.672 41.340 42.059 -0.078 0.000 0.901 112 L HN 0.262 nan 8.230 nan 0.000 0.433 113 K N 1.097 121.412 120.400 -0.141 0.000 2.026 113 K HA -0.190 4.130 4.320 -0.001 0.000 0.208 113 K C 2.122 178.643 176.600 -0.132 0.000 1.048 113 K CA 1.495 57.706 56.287 -0.125 0.000 0.929 113 K CB -0.130 32.297 32.500 -0.121 0.000 0.713 113 K HN 0.148 nan 8.250 nan 0.000 0.439 114 I N 1.426 121.909 120.570 -0.145 0.000 2.163 114 I HA -0.319 3.850 4.170 -0.001 0.000 0.243 114 I C 2.222 178.214 176.117 -0.209 0.000 1.085 114 I CA 1.224 62.450 61.300 -0.124 0.000 1.347 114 I CB -0.184 37.770 38.000 -0.076 0.000 1.044 114 I HN 0.203 nan 8.210 nan 0.000 0.408 115 L N 0.036 121.101 121.223 -0.264 0.000 2.083 115 L HA -0.220 4.119 4.340 -0.001 0.000 0.209 115 L C 2.562 179.263 176.870 -0.282 0.000 1.083 115 L CA 1.232 55.865 54.840 -0.344 0.000 0.752 115 L CB -0.584 41.215 42.059 -0.433 0.000 0.899 115 L HN 0.258 nan 8.230 nan 0.000 0.433 116 E N 0.864 120.939 120.200 -0.209 0.000 2.106 116 E HA -0.210 4.139 4.350 -0.001 0.000 0.192 116 E C 1.864 178.381 176.600 -0.138 0.000 0.984 116 E CA 1.409 57.718 56.400 -0.152 0.000 0.806 116 E CB 0.067 29.698 29.700 -0.114 0.000 0.750 116 E HN 0.442 nan 8.360 nan 0.000 0.458 117 E N -0.128 119.989 120.200 -0.137 0.000 2.442 117 E HA 0.199 4.548 4.350 -0.001 0.000 0.195 117 E C 0.126 176.652 176.600 -0.125 0.000 1.030 117 E CA 0.215 56.557 56.400 -0.098 0.000 0.869 117 E CB 0.250 29.917 29.700 -0.055 0.000 0.857 117 E HN 0.266 nan 8.360 nan 0.000 0.505 118 A N 1.878 124.532 122.820 -0.276 0.000 2.540 118 A HA -0.015 4.304 4.320 -0.001 0.000 0.239 118 A C -0.169 177.267 177.584 -0.247 0.000 1.061 118 A CA 0.373 52.095 52.037 -0.524 0.000 0.758 118 A CB 0.100 18.393 19.000 -1.179 0.000 0.991 118 A HN 0.089 nan 8.150 nan 0.000 0.502 119 E N 2.470 122.662 120.200 -0.014 0.000 2.489 119 E HA 0.320 4.670 4.350 -0.001 0.000 0.232 119 E C -2.659 174.050 176.600 0.181 0.000 0.990 119 E CA -1.489 54.952 56.400 0.067 0.000 0.768 119 E CB 0.967 30.713 29.700 0.077 0.000 1.270 119 E HN 0.481 nan 8.360 nan 0.000 0.423 120 P HA 0.070 nan 4.420 nan 0.000 0.276 120 P C -0.661 176.706 177.300 0.112 0.000 1.235 120 P CA -0.153 63.057 63.100 0.182 0.000 0.772 120 P CB 1.209 32.983 31.700 0.123 0.000 0.871 121 S N 0.668 116.433 115.700 0.108 0.000 2.840 121 S HA 0.396 4.865 4.470 -0.001 0.000 0.307 121 S C 0.232 174.871 174.600 0.065 0.000 1.180 121 S CA -0.637 57.605 58.200 0.070 0.000 0.846 121 S CB 0.903 64.138 63.200 0.058 0.000 1.233 121 S HN 0.198 nan 8.310 nan 0.000 0.548 122 D N 0.663 121.093 120.400 0.050 0.000 2.323 122 D HA 0.074 4.713 4.640 -0.001 0.000 0.209 122 D C 0.664 176.992 176.300 0.046 0.000 0.973 122 D CA 0.742 54.768 54.000 0.044 0.000 0.874 122 D CB -0.196 40.625 40.800 0.035 0.000 0.930 122 D HN 0.502 nan 8.370 nan 0.000 0.521 123 D N 0.025 120.457 120.400 0.054 0.000 2.249 123 D HA -0.010 4.629 4.640 -0.001 0.000 0.205 123 D C 0.390 176.740 176.300 0.083 0.000 0.962 123 D CA 0.489 54.534 54.000 0.075 0.000 0.860 123 D CB 1.161 42.005 40.800 0.073 0.000 0.955 123 D HN 0.030 nan 8.370 nan 0.000 0.505 124 V N 1.796 121.739 119.914 0.048 0.000 2.409 124 V HA 0.270 4.390 4.120 -0.001 0.000 0.290 124 V C -0.375 175.716 176.094 -0.006 0.000 1.017 124 V CA -0.799 61.496 62.300 -0.008 0.000 0.841 124 V CB 2.570 34.371 31.823 -0.037 0.000 1.003 124 V HN -0.184 nan 8.190 nan 0.000 0.426 125 V N 6.384 126.268 119.914 -0.049 0.000 2.628 125 V HA 0.664 4.784 4.120 -0.001 0.000 0.306 125 V C -1.363 174.690 176.094 -0.068 0.000 1.045 125 V CA -0.390 61.923 62.300 0.022 0.000 0.905 125 V CB 1.983 33.833 31.823 0.044 0.000 0.997 125 V HN 0.717 nan 8.190 nan 0.000 0.436 126 Y N 4.569 124.888 120.300 0.032 0.000 2.342 126 Y HA 0.679 5.229 4.550 -0.001 0.000 0.334 126 Y C 0.411 176.333 175.900 0.036 0.000 1.067 126 Y CA -0.367 57.749 58.100 0.027 0.000 1.128 126 Y CB 1.641 40.109 38.460 0.014 0.000 1.200 126 Y HN 0.557 nan 8.280 nan 0.000 0.464 127 Q N 2.775 122.671 119.800 0.160 0.000 2.359 127 Q HA 0.505 4.844 4.340 -0.001 0.000 0.274 127 Q C -1.586 174.475 176.000 0.102 0.000 1.074 127 Q CA -0.967 54.900 55.803 0.107 0.000 0.810 127 Q CB 3.395 32.161 28.738 0.047 0.000 1.342 127 Q HN 0.629 nan 8.270 nan 0.000 0.427 128 L N 2.744 124.026 121.223 0.098 0.000 2.287 128 L HA 0.586 4.926 4.340 -0.001 0.000 0.287 128 L C -1.296 175.597 176.870 0.038 0.000 1.022 128 L CA -0.852 54.044 54.840 0.093 0.000 0.814 128 L CB 1.191 43.347 42.059 0.161 0.000 1.217 128 L HN 0.404 nan 8.230 nan 0.000 0.420 129 V N 4.499 124.432 119.914 0.032 0.000 2.417 129 V HA 0.620 4.740 4.120 -0.001 0.000 0.291 129 V C 0.161 176.265 176.094 0.017 0.000 1.024 129 V CA -0.563 61.741 62.300 0.007 0.000 0.861 129 V CB 1.411 33.235 31.823 0.002 0.000 0.985 129 V HN 0.841 nan 8.190 nan 0.000 0.436 130 A N 5.417 128.238 122.820 0.001 0.000 2.273 130 A HA 0.792 5.111 4.320 -0.001 0.000 0.315 130 A C -0.005 177.578 177.584 -0.001 0.000 1.256 130 A CA -0.403 51.639 52.037 0.007 0.000 0.851 130 A CB 0.650 19.651 19.000 0.001 0.000 1.172 130 A HN 0.883 nan 8.150 nan 0.000 0.508 131 L N 2.631 123.858 121.223 0.008 0.000 2.910 131 L HA 0.429 4.769 4.340 -0.001 0.000 0.252 131 L C 0.915 177.791 176.870 0.010 0.000 1.195 131 L CA 0.235 55.084 54.840 0.014 0.000 1.003 131 L CB 0.093 42.169 42.059 0.028 0.000 1.328 131 L HN 0.811 nan 8.230 nan 0.000 0.540 132 G N -0.775 108.012 108.800 -0.022 0.000 2.706 132 G HA2 0.455 4.415 3.960 -0.001 0.000 0.307 132 G HA3 0.455 4.415 3.960 -0.001 0.000 0.307 132 G C -3.090 171.723 174.900 -0.146 0.000 1.307 132 G CA -0.937 44.122 45.100 -0.067 0.000 0.790 132 G HN -0.301 nan 8.290 nan 0.000 0.503 133 P HA 0.205 nan 4.420 nan 0.000 0.267 133 P C 0.599 177.802 177.300 -0.161 0.000 1.200 133 P CA -0.057 62.839 63.100 -0.340 0.000 0.772 133 P CB 0.610 31.870 31.700 -0.734 0.000 0.855 134 L N 1.283 122.461 121.223 -0.074 0.000 2.645 134 L HA -0.034 4.305 4.340 -0.001 0.000 0.235 134 L C 1.742 178.641 176.870 0.048 0.000 1.150 134 L CA 0.466 55.302 54.840 -0.008 0.000 0.911 134 L CB -1.087 40.968 42.059 -0.006 0.000 1.077 134 L HN 0.435 nan 8.230 nan 0.000 0.438 135 T N -0.515 114.095 114.554 0.093 0.000 2.635 135 T HA -0.209 4.141 4.350 -0.001 0.000 0.267 135 T C 1.702 176.497 174.700 0.158 0.000 1.040 135 T CA 1.801 64.005 62.100 0.173 0.000 1.156 135 T CB -0.225 68.848 68.868 0.342 0.000 0.863 135 T HN 0.376 nan 8.240 nan 0.000 0.430 136 N N 0.944 119.748 118.700 0.172 0.000 2.104 136 N HA -0.076 4.663 4.740 -0.001 0.000 0.190 136 N C 2.019 177.619 175.510 0.151 0.000 1.024 136 N CA 0.905 54.073 53.050 0.196 0.000 0.853 136 N CB -0.816 37.785 38.487 0.191 0.000 1.008 136 N HN 0.278 nan 8.380 nan 0.000 0.424 137 V N 1.380 121.366 119.914 0.121 0.000 2.358 137 V HA -0.134 3.986 4.120 -0.001 0.000 0.246 137 V C 2.469 178.565 176.094 0.004 0.000 1.047 137 V CA 1.680 64.045 62.300 0.108 0.000 1.035 137 V CB -1.064 30.821 31.823 0.103 0.000 0.658 137 V HN 0.277 nan 8.190 nan 0.000 0.452 138 A N -0.117 122.708 122.820 0.008 0.000 1.902 138 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 138 A C 2.170 179.737 177.584 -0.028 0.000 1.181 138 A CA 1.873 53.893 52.037 -0.028 0.000 0.623 138 A CB -0.598 18.409 19.000 0.012 0.000 0.818 138 A HN 0.399 nan 8.150 nan 0.000 0.443 139 L N -0.318 120.917 121.223 0.020 0.000 2.017 139 L HA -0.101 4.238 4.340 -0.001 0.000 0.208 139 L C 2.878 179.754 176.870 0.011 0.000 1.073 139 L CA 2.015 56.862 54.840 0.010 0.000 0.745 139 L CB -1.077 40.995 42.059 0.023 0.000 0.894 139 L HN 0.396 nan 8.230 nan 0.000 0.432 140 A N -0.898 121.961 122.820 0.065 0.000 1.883 140 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 140 A C 2.320 179.975 177.584 0.118 0.000 1.186 140 A CA 1.915 54.042 52.037 0.150 0.000 0.624 140 A CB -0.874 18.325 19.000 0.331 0.000 0.822 140 A HN 0.428 nan 8.150 nan 0.000 0.444 141 L N -0.819 120.304 121.223 -0.166 0.000 2.043 141 L HA -0.225 4.115 4.340 -0.001 0.000 0.212 141 L C 2.783 179.551 176.870 -0.169 0.000 1.075 141 L CA 1.391 55.964 54.840 -0.445 0.000 0.752 141 L CB -0.384 41.281 42.059 -0.656 0.000 0.891 141 L HN 0.301 nan 8.230 nan 0.000 0.432 142 R N -0.326 120.121 120.500 -0.089 0.000 2.189 142 R HA -0.014 4.325 4.340 -0.001 0.000 0.218 142 R C 2.132 178.423 176.300 -0.015 0.000 1.074 142 R CA 0.886 56.962 56.100 -0.039 0.000 0.991 142 R CB -0.478 29.807 30.300 -0.025 0.000 0.883 142 R HN 0.415 nan 8.270 nan 0.000 0.457 143 L N 0.206 121.428 121.223 -0.002 0.000 2.095 143 L HA -0.014 4.326 4.340 -0.001 0.000 0.204 143 L C 0.793 177.676 176.870 0.021 0.000 1.080 143 L CA 0.844 55.688 54.840 0.006 0.000 0.759 143 L CB 0.007 42.069 42.059 0.005 0.000 0.914 143 L HN 0.096 nan 8.230 nan 0.000 0.439 144 N N -1.085 117.650 118.700 0.058 0.000 2.751 144 N HA 0.111 4.851 4.740 -0.001 0.000 0.234 144 N C -2.142 173.448 175.510 0.134 0.000 1.403 144 N CA -1.001 52.088 53.050 0.066 0.000 0.747 144 N CB 1.013 39.524 38.487 0.040 0.000 1.326 144 N HN -0.154 nan 8.380 nan 0.000 0.532 145 P HA -0.061 nan 4.420 nan 0.000 0.218 145 P C 0.611 178.023 177.300 0.187 0.000 1.149 145 P CA 0.980 64.142 63.100 0.103 0.000 0.817 145 P CB 0.662 32.421 31.700 0.098 0.000 0.785 146 D N 0.038 120.500 120.400 0.104 0.000 2.149 146 D HA -0.097 4.543 4.640 -0.001 0.000 0.198 146 D C 2.059 178.386 176.300 0.045 0.000 0.990 146 D CA 0.843 54.878 54.000 0.058 0.000 0.839 146 D CB -0.775 40.032 40.800 0.013 0.000 0.948 146 D HN 0.203 nan 8.370 nan 0.000 0.460 147 L N -0.523 120.709 121.223 0.016 0.000 2.362 147 L HA -0.093 4.247 4.340 -0.001 0.000 0.219 147 L C 1.717 178.474 176.870 -0.188 0.000 1.134 147 L CA 0.312 55.083 54.840 -0.115 0.000 0.807 147 L CB -0.244 41.690 42.059 -0.208 0.000 0.927 147 L HN -0.029 nan 8.230 nan 0.000 0.447 148 F N -0.564 119.314 119.950 -0.120 0.000 2.604 148 F HA -0.125 4.402 4.527 -0.001 0.000 0.298 148 F C 2.674 178.459 175.800 -0.024 0.000 1.131 148 F CA 0.990 58.907 58.000 -0.138 0.000 1.457 148 F CB -0.369 38.344 39.000 -0.478 0.000 1.095 148 F HN 0.136 nan 8.300 nan 0.000 0.574 149 S N -0.506 115.259 115.700 0.107 0.000 2.515 149 S HA -0.094 4.376 4.470 -0.001 0.000 0.231 149 S C 1.749 176.397 174.600 0.080 0.000 0.987 149 S CA 0.428 58.694 58.200 0.110 0.000 0.936 149 S CB -0.367 62.870 63.200 0.062 0.000 0.766 149 S HN 0.339 nan 8.310 nan 0.000 0.528 150 K N 0.507 120.914 120.400 0.010 0.000 2.439 150 K HA 0.192 4.511 4.320 -0.001 0.000 0.197 150 K C 0.129 176.747 176.600 0.030 0.000 1.041 150 K CA 0.235 56.503 56.287 -0.032 0.000 0.970 150 K CB -0.247 32.157 32.500 -0.159 0.000 0.773 150 K HN 0.462 nan 8.250 nan 0.000 0.479 151 L N 0.764 122.055 121.223 0.114 0.000 2.326 151 L HA 0.205 4.544 4.340 -0.001 0.000 0.278 151 L C 0.948 177.942 176.870 0.206 0.000 1.092 151 L CA 0.026 54.982 54.840 0.193 0.000 0.810 151 L CB 1.017 43.246 42.059 0.284 0.000 1.153 151 L HN 0.316 nan 8.230 nan 0.000 0.439 152 G N 2.708 111.615 108.800 0.177 0.000 2.632 152 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.224 152 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.224 152 G C -0.410 174.560 174.900 0.118 0.000 1.341 152 G CA -0.322 44.859 45.100 0.135 0.000 0.880 152 G HN 0.654 nan 8.290 nan 0.000 0.566 153 T N -0.196 114.414 114.554 0.093 0.000 2.804 153 T HA 0.549 4.898 4.350 -0.001 0.000 0.290 153 T C 1.048 175.792 174.700 0.073 0.000 1.099 153 T CA 0.543 62.689 62.100 0.077 0.000 1.011 153 T CB 1.416 70.319 68.868 0.058 0.000 1.291 153 T HN 0.935 nan 8.240 nan 0.000 0.523 154 D N -0.160 120.276 120.400 0.060 0.000 2.309 154 D HA -0.048 4.591 4.640 -0.001 0.000 0.212 154 D C 1.293 177.619 176.300 0.044 0.000 0.968 154 D CA 1.234 55.267 54.000 0.054 0.000 0.882 154 D CB -0.274 40.552 40.800 0.043 0.000 0.918 154 D HN 0.409 nan 8.370 nan 0.000 0.503 155 T N -0.474 114.103 114.554 0.038 0.000 3.056 155 T HA 0.283 4.632 4.350 -0.001 0.000 0.243 155 T C 0.902 175.615 174.700 0.021 0.000 0.995 155 T CA -0.244 61.871 62.100 0.026 0.000 1.091 155 T CB 0.719 69.599 68.868 0.021 0.000 0.990 155 T HN 0.043 nan 8.240 nan 0.000 0.464 156 I N 3.292 123.879 120.570 0.029 0.000 2.331 156 I HA 0.311 4.481 4.170 -0.001 0.000 0.292 156 I C -2.614 173.521 176.117 0.030 0.000 0.998 156 I CA -2.741 58.572 61.300 0.023 0.000 1.267 156 I CB 1.518 39.533 38.000 0.026 0.000 1.386 156 I HN -0.092 nan 8.210 nan 0.000 0.476 157 P HA 0.034 nan 4.420 nan 0.000 0.267 157 P C 0.800 178.105 177.300 0.009 0.000 1.205 157 P CA 0.107 63.201 63.100 -0.010 0.000 0.765 157 P CB 0.850 32.519 31.700 -0.053 0.000 0.828 158 G N 3.191 112.012 108.800 0.036 0.000 2.494 158 G HA2 0.007 3.967 3.960 -0.001 0.000 0.216 158 G HA3 0.007 3.967 3.960 -0.001 0.000 0.216 158 G C 0.287 175.190 174.900 0.006 0.000 1.140 158 G CA 0.297 45.454 45.100 0.095 0.000 0.801 158 G HN 0.527 nan 8.290 nan 0.000 0.536 159 I N 0.805 121.260 120.570 -0.190 0.000 2.534 159 I HA 0.507 4.677 4.170 -0.001 0.000 0.288 159 I C -1.525 174.443 176.117 -0.247 0.000 1.077 159 I CA -0.830 60.306 61.300 -0.274 0.000 1.051 159 I CB 2.324 39.965 38.000 -0.598 0.000 1.234 159 I HN -0.207 nan 8.210 nan 0.000 0.425 160 V N 8.045 127.872 119.914 -0.144 0.000 2.495 160 V HA 0.534 4.653 4.120 -0.001 0.000 0.298 160 V C -0.181 175.854 176.094 -0.097 0.000 1.031 160 V CA -0.581 61.647 62.300 -0.120 0.000 0.871 160 V CB 1.681 33.458 31.823 -0.077 0.000 0.988 160 V HN 0.612 nan 8.190 nan 0.000 0.432 161 I N 1.848 122.357 120.570 -0.101 0.000 2.545 161 I HA 0.636 4.806 4.170 -0.001 0.000 0.292 161 I C -0.568 175.517 176.117 -0.053 0.000 1.040 161 I CA -0.773 60.482 61.300 -0.074 0.000 1.068 161 I CB 2.052 39.997 38.000 -0.091 0.000 1.251 161 I HN 0.545 nan 8.210 nan 0.000 0.424 162 M N 6.569 126.152 119.600 -0.027 0.000 2.094 162 M HA 0.420 4.899 4.480 -0.001 0.000 0.348 162 M C -1.393 174.907 176.300 -0.001 0.000 1.267 162 M CA 0.556 55.853 55.300 -0.005 0.000 1.125 162 M CB -0.131 32.480 32.600 0.018 0.000 1.527 162 M HN 0.929 nan 8.290 nan 0.000 0.447 163 N N 3.204 121.904 118.700 -0.001 0.000 2.846 163 N HA 0.420 5.159 4.740 -0.001 0.000 0.248 163 N C -0.513 174.992 175.510 -0.007 0.000 1.097 163 N CA 0.940 53.981 53.050 -0.015 0.000 1.013 163 N CB 1.430 39.889 38.487 -0.047 0.000 1.686 163 N HN 0.920 nan 8.380 nan 0.000 0.520 164 G N 1.123 109.921 108.800 -0.003 0.000 2.741 164 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.222 164 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.222 164 G C -0.465 174.468 174.900 0.055 0.000 1.364 164 G CA 0.034 45.133 45.100 -0.002 0.000 0.866 164 G HN 1.212 nan 8.290 nan 0.000 0.555 165 T N -3.917 110.669 114.554 0.054 0.000 2.916 165 T HA 0.781 5.131 4.350 -0.001 0.000 0.292 165 T C 1.182 175.939 174.700 0.095 0.000 1.064 165 T CA 0.716 62.882 62.100 0.110 0.000 1.011 165 T CB 1.730 70.664 68.868 0.110 0.000 1.152 165 T HN 2.080 nan 8.240 nan 0.000 0.510 166 S N -0.703 115.076 115.700 0.131 0.000 2.523 166 S HA 0.284 4.753 4.470 -0.001 0.000 0.217 166 S C 0.637 175.388 174.600 0.253 0.000 0.996 166 S CA -0.402 57.920 58.200 0.203 0.000 0.921 166 S CB -0.255 63.071 63.200 0.210 0.000 0.829 166 S HN 0.823 nan 8.310 nan 0.000 0.495 167 E N 1.509 121.801 120.200 0.153 0.000 2.789 167 E HA 0.137 4.486 4.350 -0.001 0.000 0.217 167 E C -0.099 176.549 176.600 0.081 0.000 0.970 167 E CA 0.377 56.832 56.400 0.093 0.000 1.201 167 E CB 1.010 30.734 29.700 0.040 0.000 1.069 167 E HN 0.553 nan 8.360 nan 0.000 0.499 168 S N 1.180 116.935 115.700 0.092 0.000 3.462 168 S HA -0.289 4.181 4.470 -0.001 0.000 0.370 168 S C 0.044 174.676 174.600 0.053 0.000 1.028 168 S CA 0.899 59.135 58.200 0.059 0.000 1.119 168 S CB -1.849 61.375 63.200 0.040 0.000 0.906 168 S HN 0.302 nan 8.310 nan 0.000 0.471 169 K N 1.835 122.294 120.400 0.098 0.000 2.083 169 K HA 0.306 4.626 4.320 -0.001 0.000 0.246 169 K C 1.070 177.710 176.600 0.067 0.000 1.160 169 K CA 0.380 56.738 56.287 0.118 0.000 1.060 169 K CB -0.121 32.507 32.500 0.213 0.000 1.417 169 K HN 0.579 nan 8.250 nan 0.000 0.329 170 G N 1.824 110.607 108.800 -0.029 0.000 2.406 170 G HA2 -0.047 3.913 3.960 -0.001 0.000 0.251 170 G HA3 -0.047 3.913 3.960 -0.001 0.000 0.251 170 G C 0.547 175.319 174.900 -0.214 0.000 1.271 170 G CA -0.573 44.449 45.100 -0.130 0.000 0.859 170 G HN 0.651 nan 8.290 nan 0.000 0.540 171 N N -0.137 118.330 118.700 -0.388 0.000 2.203 171 N HA 0.052 4.792 4.740 -0.001 0.000 0.207 171 N C 0.970 176.328 175.510 -0.253 0.000 1.130 171 N CA 0.463 53.245 53.050 -0.447 0.000 0.861 171 N CB 1.233 39.138 38.487 -0.970 0.000 1.005 171 N HN 0.348 nan 8.380 nan 0.000 0.507 172 S N -0.231 115.393 115.700 -0.126 0.000 2.979 172 S HA 0.186 4.656 4.470 -0.001 0.000 0.243 172 S C 0.236 174.865 174.600 0.047 0.000 1.036 172 S CA 0.030 58.266 58.200 0.061 0.000 0.846 172 S CB -0.349 62.985 63.200 0.223 0.000 0.806 172 S HN 0.537 nan 8.310 nan 0.000 0.568 173 N N 0.063 118.694 118.700 -0.115 0.000 2.906 173 N HA 0.383 5.122 4.740 -0.001 0.000 0.327 173 N C 0.674 176.114 175.510 -0.116 0.000 1.344 173 N CA -0.641 52.329 53.050 -0.133 0.000 0.823 173 N CB -0.285 38.052 38.487 -0.250 0.000 1.351 173 N HN 0.122 nan 8.380 nan 0.000 0.604 174 M N -1.079 118.469 119.600 -0.086 0.000 2.279 174 M HA -0.034 4.446 4.480 -0.001 0.000 0.264 174 M C 1.322 177.584 176.300 -0.063 0.000 1.062 174 M CA 2.184 57.450 55.300 -0.057 0.000 1.099 174 M CB -0.329 32.250 32.600 -0.034 0.000 1.394 174 M HN 0.762 nan 8.290 nan 0.000 0.426 175 A N -0.659 122.105 122.820 -0.093 0.000 2.127 175 A HA 0.608 4.927 4.320 -0.001 0.000 0.204 175 A C 0.915 178.445 177.584 -0.090 0.000 1.243 175 A CA 0.209 52.203 52.037 -0.072 0.000 0.887 175 A CB 0.176 19.138 19.000 -0.062 0.000 0.933 175 A HN 0.314 nan 8.150 nan 0.000 0.479 176 A N 0.330 123.057 122.820 -0.155 0.000 2.324 176 A HA 0.575 4.895 4.320 -0.001 0.000 0.330 176 A C -0.141 177.361 177.584 -0.137 0.000 1.165 176 A CA -0.476 51.469 52.037 -0.153 0.000 0.813 176 A CB 0.613 19.466 19.000 -0.245 0.000 1.197 176 A HN 0.216 nan 8.150 nan 0.000 0.484 177 E N 1.851 121.991 120.200 -0.100 0.000 2.366 177 E HA 0.107 4.456 4.350 -0.001 0.000 0.266 177 E C 0.419 176.997 176.600 -0.038 0.000 1.051 177 E CA -0.398 55.928 56.400 -0.123 0.000 0.884 177 E CB 0.528 30.189 29.700 -0.066 0.000 1.006 177 E HN 0.582 nan 8.360 nan 0.000 0.417 178 F N 5.273 125.103 119.950 -0.201 0.000 2.045 178 F HA -0.370 4.157 4.527 -0.000 0.000 0.297 178 F C 1.645 177.383 175.800 -0.102 0.000 1.114 178 F CA 2.433 60.352 58.000 -0.136 0.000 1.207 178 F CB -0.235 38.631 39.000 -0.223 0.000 0.964 178 F HN 0.521 nan 8.300 nan 0.000 0.486 179 N N -0.105 118.548 118.700 -0.079 0.000 2.069 179 N HA -0.206 4.534 4.740 -0.001 0.000 0.191 179 N C 2.183 177.557 175.510 -0.227 0.000 1.031 179 N CA 1.531 54.452 53.050 -0.217 0.000 0.852 179 N CB -1.036 37.416 38.487 -0.058 0.000 1.018 179 N HN 0.377 nan 8.380 nan 0.000 0.423 180 S N -0.008 115.621 115.700 -0.118 0.000 2.348 180 S HA -0.188 4.282 4.470 -0.001 0.000 0.221 180 S C 1.842 176.415 174.600 -0.045 0.000 1.033 180 S CA 1.183 59.337 58.200 -0.075 0.000 1.010 180 S CB -0.423 62.746 63.200 -0.051 0.000 0.891 180 S HN 0.511 nan 8.310 nan 0.000 0.442 181 H N -0.853 118.107 119.070 -0.183 0.000 2.387 181 H HA -0.101 4.454 4.556 -0.001 0.000 0.299 181 H C 2.312 177.535 175.328 -0.174 0.000 1.090 181 H CA 1.450 57.403 56.048 -0.159 0.000 1.332 181 H CB -0.226 29.448 29.762 -0.147 0.000 1.386 181 H HN 0.488 nan 8.280 nan 0.000 0.516 182 C N 0.389 119.478 119.300 -0.351 0.000 2.413 182 C HA -0.120 4.340 4.460 -0.001 0.000 0.277 182 C C 0.846 175.857 174.990 0.035 0.000 1.265 182 C CA 1.066 59.897 59.018 -0.311 0.000 1.752 182 C CB -0.378 26.886 27.740 -0.793 0.000 1.998 182 C HN 0.589 nan 8.230 nan 0.000 0.489 183 D N -2.115 118.270 120.400 -0.025 0.000 2.527 183 D HA 0.211 4.851 4.640 -0.001 0.000 0.242 183 D C -2.090 174.219 176.300 0.017 0.000 1.285 183 D CA -0.943 53.099 54.000 0.069 0.000 0.886 183 D CB 0.769 41.655 40.800 0.143 0.000 1.402 183 D HN 0.024 nan 8.370 nan 0.000 0.528 184 P HA -0.038 nan 4.420 nan 0.000 0.216 184 P C 1.057 178.348 177.300 -0.015 0.000 1.153 184 P CA 0.848 63.942 63.100 -0.009 0.000 0.844 184 P CB 0.777 32.472 31.700 -0.008 0.000 0.787 185 E N 0.041 120.241 120.200 -0.000 0.000 2.085 185 E HA -0.171 4.178 4.350 -0.001 0.000 0.194 185 E C 2.150 178.759 176.600 0.016 0.000 0.994 185 E CA 1.707 58.111 56.400 0.006 0.000 0.801 185 E CB -1.187 28.525 29.700 0.020 0.000 0.743 185 E HN 0.130 nan 8.360 nan 0.000 0.453 186 A N 0.478 123.314 122.820 0.027 0.000 1.933 186 A HA -0.077 4.243 4.320 -0.001 0.000 0.218 186 A C 2.423 180.015 177.584 0.013 0.000 1.175 186 A CA 1.734 53.788 52.037 0.028 0.000 0.628 186 A CB -1.178 17.851 19.000 0.048 0.000 0.814 186 A HN 0.358 nan 8.150 nan 0.000 0.444 187 G N -0.492 108.305 108.800 -0.004 0.000 2.418 187 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.217 187 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.217 187 G C 1.513 176.405 174.900 -0.014 0.000 1.158 187 G CA 1.196 46.284 45.100 -0.021 0.000 0.771 187 G HN 0.305 nan 8.290 nan 0.000 0.545 188 V N 0.554 120.462 119.914 -0.011 0.000 2.332 188 V HA -0.198 3.922 4.120 -0.001 0.000 0.248 188 V C 3.052 179.176 176.094 0.050 0.000 1.055 188 V CA 1.621 63.924 62.300 0.006 0.000 1.038 188 V CB -0.458 31.369 31.823 0.007 0.000 0.651 188 V HN 0.252 nan 8.190 nan 0.000 0.450 189 V N -0.486 119.455 119.914 0.046 0.000 2.295 189 V HA -0.229 3.891 4.120 -0.001 0.000 0.246 189 V C 2.405 178.558 176.094 0.099 0.000 1.049 189 V CA 1.954 64.288 62.300 0.058 0.000 1.024 189 V CB -0.423 31.411 31.823 0.018 0.000 0.648 189 V HN 0.406 nan 8.190 nan 0.000 0.447 190 V N -0.277 119.694 119.914 0.095 0.000 2.295 190 V HA -0.244 3.876 4.120 -0.001 0.000 0.246 190 V C 2.216 178.494 176.094 0.307 0.000 1.049 190 V CA 2.075 64.491 62.300 0.194 0.000 1.024 190 V CB -0.464 31.421 31.823 0.102 0.000 0.648 190 V HN 0.451 nan 8.190 nan 0.000 0.447 191 L N -0.769 120.542 121.223 0.147 0.000 2.240 191 L HA -0.060 4.279 4.340 -0.001 0.000 0.211 191 L C 2.437 179.423 176.870 0.193 0.000 1.106 191 L CA 0.825 55.720 54.840 0.092 0.000 0.793 191 L CB -0.417 41.577 42.059 -0.108 0.000 0.927 191 L HN 0.283 nan 8.230 nan 0.000 0.446 192 Q N -0.952 118.992 119.800 0.240 0.000 2.432 192 Q HA -0.032 4.308 4.340 -0.001 0.000 0.205 192 Q C 0.308 176.551 176.000 0.404 0.000 0.945 192 Q CA 0.243 56.270 55.803 0.374 0.000 0.924 192 Q CB -0.352 28.548 28.738 0.269 0.000 1.016 192 Q HN 0.451 nan 8.270 nan 0.000 0.503 193 H N 1.915 121.124 119.070 0.233 0.000 3.034 193 H HA 0.014 4.569 4.556 -0.001 0.000 0.324 193 H C -0.359 174.975 175.328 0.009 0.000 1.015 193 H CA 0.383 56.435 56.048 0.007 0.000 1.429 193 H CB 0.507 30.121 29.762 -0.248 0.000 1.429 193 H HN -0.360 nan 8.280 nan 0.000 0.585 194 K N 3.965 123.921 120.400 -0.740 0.000 2.227 194 K HA 0.350 4.670 4.320 -0.001 0.000 0.280 194 K C 0.870 176.915 176.600 -0.926 0.000 1.041 194 K CA 0.248 56.162 56.287 -0.621 0.000 0.905 194 K CB 1.305 33.535 32.500 -0.450 0.000 1.068 194 K HN 1.024 nan 8.250 nan 0.000 0.470 195 G N 2.443 110.963 108.800 -0.466 0.000 2.164 195 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.154 195 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.154 195 G C -0.515 174.369 174.900 -0.026 0.000 1.014 195 G CA -0.813 44.139 45.100 -0.246 0.000 0.683 195 G HN 0.533 nan 8.290 nan 0.000 0.500 196 W N 1.204 122.601 121.300 0.161 0.000 2.181 196 W HA 0.469 5.129 4.660 -0.001 0.000 0.335 196 W C 1.627 178.217 176.519 0.118 0.000 1.310 196 W CA -0.298 57.165 57.345 0.197 0.000 1.226 196 W CB 0.676 30.254 29.460 0.198 0.000 1.155 196 W HN -0.052 nan 8.180 nan 0.000 0.565 197 K N 1.473 122.098 120.400 0.374 0.000 2.217 197 K HA -0.020 4.300 4.320 -0.001 0.000 0.202 197 K C 0.146 176.858 176.600 0.186 0.000 1.051 197 K CA 0.684 57.102 56.287 0.219 0.000 0.952 197 K CB 0.018 32.623 32.500 0.175 0.000 0.736 197 K HN 0.354 nan 8.250 nan 0.000 0.453 198 C N 0.330 119.752 119.300 0.205 0.000 2.797 198 C HA 0.387 4.846 4.460 -0.001 0.000 0.306 198 C C -2.481 172.560 174.990 0.084 0.000 1.207 198 C CA -1.785 57.300 59.018 0.112 0.000 1.507 198 C CB 1.660 29.430 27.740 0.050 0.000 2.028 198 C HN 0.162 nan 8.230 nan 0.000 0.475 199 P HA 0.069 nan 4.420 nan 0.000 0.266 199 P C -0.596 176.593 177.300 -0.186 0.000 1.193 199 P CA 0.045 63.125 63.100 -0.033 0.000 0.770 199 P CB 0.279 31.945 31.700 -0.057 0.000 0.836 200 V N 3.977 123.706 119.914 -0.309 0.000 2.617 200 V HA -0.063 4.056 4.120 -0.001 0.000 0.304 200 V C 0.807 176.747 176.094 -0.256 0.000 1.040 200 V CA 0.415 62.469 62.300 -0.410 0.000 1.149 200 V CB -0.219 31.362 31.823 -0.404 0.000 0.914 200 V HN 0.448 nan 8.190 nan 0.000 0.487 201 Q N 4.056 123.720 119.800 -0.226 0.000 2.296 201 Q HA 0.362 4.702 4.340 -0.001 0.000 0.257 201 Q C -0.557 175.355 176.000 -0.146 0.000 0.942 201 Q CA -0.571 55.137 55.803 -0.158 0.000 0.939 201 Q CB 1.625 30.289 28.738 -0.123 0.000 1.198 201 Q HN 0.600 nan 8.270 nan 0.000 0.429 202 L N 4.010 125.154 121.223 -0.132 0.000 2.288 202 L HA 0.211 4.551 4.340 -0.001 0.000 0.283 202 L C -0.806 176.016 176.870 -0.079 0.000 1.072 202 L CA -0.373 54.400 54.840 -0.112 0.000 0.862 202 L CB 0.919 42.902 42.059 -0.127 0.000 1.245 202 L HN 0.311 nan 8.230 nan 0.000 0.432 203 V N 5.352 125.225 119.914 -0.068 0.000 2.313 203 V HA 0.216 4.335 4.120 -0.001 0.000 0.252 203 V C 0.242 176.322 176.094 -0.024 0.000 1.112 203 V CA -0.564 61.703 62.300 -0.055 0.000 0.984 203 V CB -0.381 31.405 31.823 -0.062 0.000 1.157 203 V HN 0.914 nan 8.190 nan 0.000 0.493 204 N N 2.738 121.432 118.700 -0.010 0.000 2.447 204 N HA 0.180 4.920 4.740 -0.001 0.000 0.271 204 N C 1.046 176.614 175.510 0.097 0.000 1.226 204 N CA -0.852 52.226 53.050 0.047 0.000 0.980 204 N CB 0.789 39.303 38.487 0.045 0.000 1.206 204 N HN 0.527 nan 8.380 nan 0.000 0.558 205 W N 0.453 121.721 121.300 -0.053 0.000 2.315 205 W HA -0.271 4.389 4.660 -0.001 0.000 0.323 205 W C 0.819 177.302 176.519 -0.060 0.000 1.233 205 W CA 1.924 59.234 57.345 -0.058 0.000 1.267 205 W CB -0.100 29.330 29.460 -0.051 0.000 1.160 205 W HN 0.634 nan 8.180 nan 0.000 0.474 206 E N 0.362 120.484 120.200 -0.129 0.000 2.110 206 E HA -0.222 4.128 4.350 -0.001 0.000 0.193 206 E C 1.954 178.388 176.600 -0.276 0.000 0.988 206 E CA 1.641 57.866 56.400 -0.291 0.000 0.804 206 E CB -0.871 28.774 29.700 -0.091 0.000 0.745 206 E HN 0.152 nan 8.360 nan 0.000 0.458 207 V N 0.979 120.788 119.914 -0.176 0.000 2.626 207 V HA -0.216 3.903 4.120 -0.001 0.000 0.252 207 V C 2.266 178.208 176.094 -0.253 0.000 1.067 207 V CA 2.263 64.458 62.300 -0.174 0.000 1.081 207 V CB -0.577 31.180 31.823 -0.111 0.000 0.686 207 V HN 0.590 nan 8.190 nan 0.000 0.468 208 T N -3.134 111.243 114.554 -0.296 0.000 2.896 208 T HA -0.104 4.245 4.350 -0.001 0.000 0.263 208 T C 1.811 176.245 174.700 -0.442 0.000 1.050 208 T CA 1.496 63.385 62.100 -0.353 0.000 1.140 208 T CB -0.385 68.331 68.868 -0.253 0.000 0.877 208 T HN 0.257 nan 8.240 nan 0.000 0.457 209 V N 3.098 122.641 119.914 -0.617 0.000 2.392 209 V HA -0.151 3.969 4.120 -0.001 0.000 0.249 209 V C 2.222 178.102 176.094 -0.357 0.000 1.059 209 V CA 1.844 63.783 62.300 -0.602 0.000 1.051 209 V CB -0.753 30.598 31.823 -0.787 0.000 0.658 209 V HN 0.596 nan 8.190 nan 0.000 0.455 210 N N -0.585 117.933 118.700 -0.304 0.000 2.398 210 N HA 0.033 4.772 4.740 -0.001 0.000 0.188 210 N C 0.841 176.230 175.510 -0.201 0.000 1.122 210 N CA 0.475 53.398 53.050 -0.212 0.000 0.866 210 N CB 0.748 39.133 38.487 -0.171 0.000 0.970 210 N HN 0.387 nan 8.380 nan 0.000 0.462 211 S N 1.592 117.135 115.700 -0.263 0.000 2.128 211 S HA 0.318 4.787 4.470 -0.001 0.000 0.157 211 S C -2.738 171.688 174.600 -0.290 0.000 1.650 211 S CA -1.241 56.790 58.200 -0.281 0.000 1.269 211 S CB 0.543 63.504 63.200 -0.398 0.000 1.227 211 S HN 0.005 nan 8.310 nan 0.000 0.405 212 P HA 0.506 nan 4.420 nan 0.000 0.304 212 P C -0.506 176.799 177.300 0.010 0.000 1.310 212 P CA -0.987 62.067 63.100 -0.076 0.000 0.796 212 P CB 0.836 32.458 31.700 -0.132 0.000 1.297 213 M N -1.986 117.594 119.600 -0.034 0.000 2.598 213 M HA 0.568 5.047 4.480 -0.001 0.000 0.317 213 M C -0.406 175.788 176.300 -0.177 0.000 1.201 213 M CA -0.375 54.836 55.300 -0.149 0.000 0.971 213 M CB 1.061 33.589 32.600 -0.119 0.000 1.657 213 M HN -0.031 nan 8.290 nan 0.000 0.470 214 T N 0.928 115.439 114.554 -0.072 0.000 2.904 214 T HA 0.153 4.503 4.350 -0.001 0.000 0.290 214 T C 0.276 175.007 174.700 0.051 0.000 1.018 214 T CA -0.040 62.056 62.100 -0.007 0.000 1.075 214 T CB 0.621 69.554 68.868 0.109 0.000 0.986 214 T HN 0.806 nan 8.240 nan 0.000 0.523 215 W N 1.565 122.971 121.300 0.177 0.000 2.374 215 W HA 0.030 4.690 4.660 -0.001 0.000 0.288 215 W C 2.455 179.114 176.519 0.232 0.000 1.218 215 W CA 0.551 58.015 57.345 0.199 0.000 1.245 215 W CB -0.421 29.111 29.460 0.121 0.000 1.126 215 W HN 0.932 nan 8.180 nan 0.000 0.545 216 G N 0.223 109.246 108.800 0.372 0.000 2.446 216 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.217 216 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.217 216 G C 1.304 176.341 174.900 0.229 0.000 1.168 216 G CA 1.031 46.284 45.100 0.255 0.000 0.771 216 G HN 0.281 nan 8.290 nan 0.000 0.551 217 F N 0.308 120.320 119.950 0.102 0.000 2.095 217 F HA -0.139 4.388 4.527 -0.001 0.000 0.298 217 F C 2.369 178.210 175.800 0.067 0.000 1.104 217 F CA 1.783 59.815 58.000 0.052 0.000 1.232 217 F CB -0.397 38.610 39.000 0.012 0.000 0.987 217 F HN 0.208 nan 8.300 nan 0.000 0.475 218 Y N 1.551 121.958 120.300 0.178 0.000 2.114 218 Y HA -0.320 4.229 4.550 -0.001 0.000 0.282 218 Y C 2.267 178.179 175.900 0.019 0.000 1.165 218 Y CA 2.262 60.415 58.100 0.089 0.000 1.148 218 Y CB -0.930 37.658 38.460 0.214 0.000 0.972 218 Y HN 0.111 nan 8.280 nan 0.000 0.504 219 D N 0.109 120.578 120.400 0.113 0.000 2.116 219 D HA -0.198 4.442 4.640 -0.001 0.000 0.193 219 D C 2.068 178.268 176.300 -0.168 0.000 0.998 219 D CA 1.882 55.870 54.000 -0.020 0.000 0.836 219 D CB -0.258 40.600 40.800 0.097 0.000 0.951 219 D HN 0.410 nan 8.370 nan 0.000 0.449 220 K N -0.176 120.108 120.400 -0.193 0.000 2.097 220 K HA -0.083 4.236 4.320 -0.001 0.000 0.205 220 K C 2.048 178.434 176.600 -0.355 0.000 1.050 220 K CA 0.207 56.341 56.287 -0.255 0.000 0.938 220 K CB -0.205 32.130 32.500 -0.275 0.000 0.718 220 K HN 0.011 nan 8.250 nan 0.000 0.442 221 L N 0.658 121.573 121.223 -0.514 0.000 2.043 221 L HA -0.181 4.158 4.340 -0.001 0.000 0.212 221 L C 1.705 178.378 176.870 -0.328 0.000 1.075 221 L CA 1.686 56.243 54.840 -0.472 0.000 0.752 221 L CB -0.116 41.658 42.059 -0.474 0.000 0.891 221 L HN -0.067 nan 8.230 nan 0.000 0.432 222 V N -0.578 119.099 119.914 -0.394 0.000 3.647 222 V HA 0.113 4.233 4.120 -0.001 0.000 0.279 222 V C 0.738 176.721 176.094 -0.185 0.000 1.314 222 V CA 0.634 62.749 62.300 -0.308 0.000 1.125 222 V CB -1.070 30.445 31.823 -0.512 0.000 0.907 222 V HN 0.793 nan 8.190 nan 0.000 0.434 223 N N 0.670 119.264 118.700 -0.177 0.000 2.756 223 N HA -0.180 4.559 4.740 -0.001 0.000 0.248 223 N C 0.399 175.858 175.510 -0.085 0.000 1.062 223 N CA 0.190 53.172 53.050 -0.114 0.000 0.696 223 N CB -0.487 37.950 38.487 -0.082 0.000 0.946 223 N HN 0.490 nan 8.380 nan 0.000 0.548 237 N N 1.435 120.102 118.700 -0.055 0.000 2.294 237 N HA 0.027 4.766 4.740 -0.001 0.000 0.248 237 N C 0.888 176.321 175.510 -0.128 0.000 1.300 237 N CA -0.286 52.695 53.050 -0.114 0.000 0.925 237 N CB 0.603 39.011 38.487 -0.132 0.000 1.188 237 N HN 0.514 nan 8.380 nan 0.000 0.512 238 K N -0.315 119.919 120.400 -0.277 0.000 2.365 238 K HA -0.089 4.230 4.320 -0.001 0.000 0.199 238 K C 0.855 177.377 176.600 -0.130 0.000 1.045 238 K CA 0.803 56.937 56.287 -0.255 0.000 0.962 238 K CB -0.387 31.869 32.500 -0.406 0.000 0.759 238 K HN 0.809 nan 8.250 nan 0.000 0.469 239 W N 1.757 123.030 121.300 -0.044 0.000 2.494 239 W HA 0.037 4.697 4.660 -0.001 0.000 0.286 239 W C 2.423 178.970 176.519 0.046 0.000 1.218 239 W CA -0.088 57.236 57.345 -0.036 0.000 1.313 239 W CB 0.027 29.457 29.460 -0.048 0.000 1.105 239 W HN 0.113 nan 8.180 nan 0.000 0.561 240 Q N 0.744 120.690 119.800 0.244 0.000 2.079 240 Q HA -0.226 4.113 4.340 -0.001 0.000 0.200 240 Q C 2.026 178.098 176.000 0.120 0.000 0.974 240 Q CA 1.665 57.537 55.803 0.115 0.000 0.840 240 Q CB -0.388 28.364 28.738 0.024 0.000 0.898 240 Q HN 0.397 nan 8.270 nan 0.000 0.430 241 E N 0.522 120.799 120.200 0.128 0.000 2.058 241 E HA -0.242 4.107 4.350 -0.001 0.000 0.194 241 E C 1.713 178.459 176.600 0.242 0.000 0.997 241 E CA 1.138 57.623 56.400 0.141 0.000 0.801 241 E CB -0.150 29.619 29.700 0.114 0.000 0.746 241 E HN 0.359 nan 8.360 nan 0.000 0.450 242 F N 1.062 121.106 119.950 0.158 0.000 2.134 242 F HA -0.122 4.405 4.527 -0.001 0.000 0.299 242 F C 2.003 177.937 175.800 0.224 0.000 1.097 242 F CA 1.475 59.601 58.000 0.209 0.000 1.264 242 F CB -0.079 38.978 39.000 0.095 0.000 1.001 242 F HN 0.007 nan 8.300 nan 0.000 0.479 243 I N 0.272 121.032 120.570 0.316 0.000 2.226 243 I HA -0.284 3.885 4.170 -0.001 0.000 0.245 243 I C 2.472 178.707 176.117 0.197 0.000 1.100 243 I CA 1.777 63.190 61.300 0.189 0.000 1.374 243 I CB -0.665 37.397 38.000 0.104 0.000 1.057 243 I HN 0.279 nan 8.210 nan 0.000 0.413 244 E N 1.499 121.795 120.200 0.159 0.000 2.058 244 E HA -0.264 4.086 4.350 -0.001 0.000 0.194 244 E C 2.153 178.872 176.600 0.200 0.000 0.997 244 E CA 1.439 57.961 56.400 0.203 0.000 0.801 244 E CB 0.106 29.865 29.700 0.099 0.000 0.746 244 E HN 0.392 nan 8.360 nan 0.000 0.450 245 K N 0.112 120.583 120.400 0.118 0.000 2.097 245 K HA -0.156 4.163 4.320 -0.001 0.000 0.206 245 K C 2.218 178.829 176.600 0.019 0.000 1.049 245 K CA 0.936 57.237 56.287 0.025 0.000 0.933 245 K CB -0.148 32.334 32.500 -0.028 0.000 0.717 245 K HN 0.128 nan 8.250 nan 0.000 0.442 246 L N -0.187 121.071 121.223 0.057 0.000 2.093 246 L HA -0.074 4.265 4.340 -0.001 0.000 0.208 246 L C 1.417 178.459 176.870 0.286 0.000 1.085 246 L CA 1.694 56.550 54.840 0.025 0.000 0.755 246 L CB -0.103 41.850 42.059 -0.176 0.000 0.904 246 L HN 0.016 nan 8.230 nan 0.000 0.435 247 F N -0.383 119.666 119.950 0.166 0.000 2.727 247 F HA 0.094 4.620 4.527 -0.001 0.000 0.302 247 F C 2.225 178.079 175.800 0.090 0.000 1.097 247 F CA 0.415 58.563 58.000 0.246 0.000 1.330 247 F CB -0.362 38.814 39.000 0.293 0.000 1.084 247 F HN 0.335 nan 8.300 nan 0.000 0.578 248 Q N -0.288 119.606 119.800 0.157 0.000 2.084 248 Q HA -0.177 4.163 4.340 -0.001 0.000 0.202 248 Q C 1.835 177.738 176.000 -0.162 0.000 0.978 248 Q CA 1.150 56.959 55.803 0.010 0.000 0.844 248 Q CB -0.222 28.503 28.738 -0.021 0.000 0.898 248 Q HN 0.095 nan 8.270 nan 0.000 0.426 249 R N 0.742 121.117 120.500 -0.208 0.000 2.062 249 R HA -0.001 4.338 4.340 -0.001 0.000 0.229 249 R C 2.342 178.335 176.300 -0.512 0.000 1.128 249 R CA 0.835 56.659 56.100 -0.460 0.000 0.960 249 R CB -1.287 28.810 30.300 -0.338 0.000 0.855 249 R HN 0.336 nan 8.270 nan 0.000 0.432 250 L N 1.880 122.897 121.223 -0.343 0.000 2.043 250 L HA -0.195 4.144 4.340 -0.001 0.000 0.212 250 L C 2.219 178.971 176.870 -0.197 0.000 1.075 250 L CA 1.950 56.566 54.840 -0.372 0.000 0.752 250 L CB -0.509 41.065 42.059 -0.810 0.000 0.891 250 L HN 0.284 nan 8.230 nan 0.000 0.432 251 E N -0.877 119.204 120.200 -0.197 0.000 2.051 251 E HA -0.247 4.103 4.350 -0.001 0.000 0.192 251 E C 2.087 178.447 176.600 -0.399 0.000 0.991 251 E CA 1.150 57.328 56.400 -0.371 0.000 0.799 251 E CB -0.185 29.335 29.700 -0.301 0.000 0.748 251 E HN 0.636 nan 8.360 nan 0.000 0.449 252 A N 0.217 122.808 122.820 -0.382 0.000 1.933 252 A HA -0.132 4.188 4.320 -0.001 0.000 0.218 252 A C 1.929 179.345 177.584 -0.280 0.000 1.175 252 A CA 1.056 52.865 52.037 -0.379 0.000 0.628 252 A CB -0.801 17.915 19.000 -0.474 0.000 0.814 252 A HN 0.354 nan 8.150 nan 0.000 0.444 253 F N 0.094 119.924 119.950 -0.200 0.000 2.206 253 F HA -0.108 4.419 4.527 -0.001 0.000 0.298 253 F C 2.801 178.520 175.800 -0.134 0.000 1.090 253 F CA 1.345 59.236 58.000 -0.183 0.000 1.323 253 F CB 0.091 38.937 39.000 -0.257 0.000 1.028 253 F HN 0.416 nan 8.300 nan 0.000 0.492 254 T N -2.861 111.727 114.554 0.055 0.000 2.999 254 T HA 0.158 4.508 4.350 -0.001 0.000 0.247 254 T C 0.979 175.677 174.700 -0.003 0.000 1.012 254 T CA -0.394 61.761 62.100 0.091 0.000 1.048 254 T CB 0.048 69.052 68.868 0.228 0.000 1.020 254 T HN -0.013 nan 8.240 nan 0.000 0.478 275 T N -1.717 112.904 114.554 0.111 0.000 2.888 275 T HA 0.663 5.013 4.350 -0.001 0.000 0.284 275 T C -0.776 173.759 174.700 -0.276 0.000 1.017 275 T CA -0.462 61.558 62.100 -0.134 0.000 1.022 275 T CB 2.125 70.944 68.868 -0.082 0.000 1.013 275 T HN 0.270 nan 8.240 nan 0.000 0.465 276 C N 3.668 122.645 119.300 -0.539 0.000 2.319 276 C HA 0.712 5.172 4.460 -0.001 0.000 0.323 276 C C -0.311 174.580 174.990 -0.165 0.000 1.277 276 C CA -0.388 58.340 59.018 -0.485 0.000 1.517 276 C CB -0.457 26.604 27.740 -1.132 0.000 2.206 276 C HN 0.856 nan 8.230 nan 0.000 0.486 277 V N 7.116 127.012 119.914 -0.030 0.000 2.432 277 V HA 0.362 4.481 4.120 -0.001 0.000 0.275 277 V C 0.114 176.283 176.094 0.126 0.000 1.043 277 V CA -0.202 62.089 62.300 -0.015 0.000 0.925 277 V CB 1.435 33.204 31.823 -0.091 0.000 0.985 277 V HN 0.698 nan 8.190 nan 0.000 0.466 278 V N 7.310 127.315 119.914 0.151 0.000 2.271 278 V HA 0.208 4.328 4.120 -0.001 0.000 0.259 278 V C -1.679 174.515 176.094 0.168 0.000 1.030 278 V CA -1.092 61.376 62.300 0.281 0.000 0.957 278 V CB 0.723 32.802 31.823 0.426 0.000 1.186 278 V HN 0.694 nan 8.190 nan 0.000 0.471 279 P HA -0.136 nan 4.420 nan 0.000 0.214 279 P C 1.205 178.534 177.300 0.048 0.000 1.163 279 P CA 1.412 64.545 63.100 0.055 0.000 0.889 279 P CB 0.318 32.110 31.700 0.153 0.000 0.790 280 D N -0.789 119.667 120.400 0.093 0.000 2.149 280 D HA -0.139 4.501 4.640 -0.001 0.000 0.198 280 D C 1.959 178.308 176.300 0.082 0.000 0.990 280 D CA 1.595 55.639 54.000 0.074 0.000 0.839 280 D CB -0.781 40.067 40.800 0.081 0.000 0.948 280 D HN 0.095 nan 8.370 nan 0.000 0.460 281 A N 0.480 123.389 122.820 0.148 0.000 1.969 281 A HA -0.107 4.213 4.320 -0.001 0.000 0.218 281 A C 2.493 180.202 177.584 0.208 0.000 1.169 281 A CA 0.944 53.116 52.037 0.226 0.000 0.635 281 A CB -0.520 18.706 19.000 0.376 0.000 0.810 281 A HN 0.155 nan 8.150 nan 0.000 0.445 282 V N -0.149 119.760 119.914 -0.008 0.000 2.358 282 V HA -0.231 3.888 4.120 -0.001 0.000 0.246 282 V C 3.023 179.064 176.094 -0.088 0.000 1.047 282 V CA 1.815 63.978 62.300 -0.228 0.000 1.035 282 V CB -1.271 30.288 31.823 -0.440 0.000 0.658 282 V HN 0.599 nan 8.190 nan 0.000 0.452 283 A N -0.080 122.713 122.820 -0.045 0.000 1.877 283 A HA -0.159 4.161 4.320 -0.001 0.000 0.216 283 A C 2.397 179.972 177.584 -0.015 0.000 1.186 283 A CA 2.086 54.103 52.037 -0.033 0.000 0.620 283 A CB -0.717 18.272 19.000 -0.019 0.000 0.822 283 A HN 0.331 nan 8.150 nan 0.000 0.443 284 V N -0.321 119.599 119.914 0.010 0.000 2.407 284 V HA -0.222 3.898 4.120 -0.001 0.000 0.248 284 V C 2.492 178.593 176.094 0.011 0.000 1.055 284 V CA 1.884 64.190 62.300 0.009 0.000 1.049 284 V CB -0.734 31.097 31.823 0.012 0.000 0.662 284 V HN 0.599 nan 8.190 nan 0.000 0.455 285 L N -0.114 121.134 121.223 0.040 0.000 2.046 285 L HA -0.122 4.218 4.340 -0.001 0.000 0.208 285 L C 2.366 179.240 176.870 0.006 0.000 1.077 285 L CA 1.841 56.710 54.840 0.048 0.000 0.747 285 L CB -0.448 41.686 42.059 0.125 0.000 0.896 285 L HN 0.118 nan 8.230 nan 0.000 0.432 286 V N 0.057 119.961 119.914 -0.018 0.000 2.332 286 V HA -0.324 3.796 4.120 -0.001 0.000 0.248 286 V C 2.772 178.848 176.094 -0.030 0.000 1.055 286 V CA 1.702 63.983 62.300 -0.033 0.000 1.038 286 V CB -1.278 30.513 31.823 -0.053 0.000 0.651 286 V HN 0.632 nan 8.190 nan 0.000 0.450 287 A N 0.435 123.239 122.820 -0.027 0.000 1.898 287 A HA -0.133 4.187 4.320 -0.001 0.000 0.216 287 A C 2.111 179.682 177.584 -0.022 0.000 1.181 287 A CA 2.056 54.077 52.037 -0.027 0.000 0.620 287 A CB -0.420 18.566 19.000 -0.023 0.000 0.819 287 A HN 0.696 nan 8.150 nan 0.000 0.442 288 I N -5.092 115.465 120.570 -0.020 0.000 3.854 288 I HA 0.254 4.424 4.170 -0.001 0.000 0.312 288 I C 0.301 176.404 176.117 -0.022 0.000 1.273 288 I CA 0.072 61.357 61.300 -0.024 0.000 1.298 288 I CB 0.167 38.148 38.000 -0.031 0.000 1.071 288 I HN 0.000 nan 8.210 nan 0.000 0.428 289 R N 2.699 123.190 120.500 -0.015 0.000 2.494 289 R HA 0.336 4.675 4.340 -0.001 0.000 0.284 289 R C -2.025 174.267 176.300 -0.013 0.000 1.525 289 R CA -1.550 54.542 56.100 -0.013 0.000 1.460 289 R CB 0.824 31.121 30.300 -0.004 0.000 1.134 289 R HN 0.113 nan 8.270 nan 0.000 0.592 290 P HA -0.215 nan 4.420 nan 0.000 0.222 290 P C 0.869 178.160 177.300 -0.015 0.000 1.147 290 P CA 1.180 64.270 63.100 -0.018 0.000 0.790 290 P CB 0.355 32.046 31.700 -0.016 0.000 0.780 291 E N 1.042 121.235 120.200 -0.012 0.000 2.409 291 E HA -0.112 4.238 4.350 -0.001 0.000 0.198 291 E C 1.559 178.154 176.600 -0.009 0.000 1.024 291 E CA 1.307 57.701 56.400 -0.009 0.000 0.861 291 E CB -0.942 28.753 29.700 -0.007 0.000 0.788 291 E HN 0.346 nan 8.360 nan 0.000 0.521 292 S N 0.349 116.044 115.700 -0.010 0.000 2.522 292 S HA 0.029 4.499 4.470 -0.001 0.000 0.227 292 S C 1.031 175.617 174.600 -0.023 0.000 0.986 292 S CA -0.103 58.091 58.200 -0.010 0.000 0.929 292 S CB -0.198 63.001 63.200 -0.001 0.000 0.769 292 S HN 0.070 nan 8.310 nan 0.000 0.529 293 V N 3.306 123.206 119.914 -0.024 0.000 2.370 293 V HA 0.221 4.341 4.120 -0.001 0.000 0.257 293 V C 1.102 177.185 176.094 -0.018 0.000 1.064 293 V CA -0.033 62.251 62.300 -0.027 0.000 0.975 293 V CB 0.306 32.113 31.823 -0.027 0.000 1.067 293 V HN 0.515 nan 8.190 nan 0.000 0.485 294 L N 2.332 123.543 121.223 -0.020 0.000 2.341 294 L HA 0.262 4.602 4.340 -0.001 0.000 0.214 294 L C 0.536 177.405 176.870 -0.003 0.000 1.115 294 L CA 0.863 55.695 54.840 -0.012 0.000 0.820 294 L CB 0.170 42.218 42.059 -0.018 0.000 0.944 294 L HN 0.597 nan 8.230 nan 0.000 0.452 295 D N -0.897 119.503 120.400 0.000 0.000 2.803 295 D HA 0.416 5.056 4.640 -0.001 0.000 0.218 295 D C -1.216 175.104 176.300 0.034 0.000 1.245 295 D CA 0.011 54.023 54.000 0.021 0.000 0.821 295 D CB 2.143 42.955 40.800 0.020 0.000 1.626 295 D HN -0.013 nan 8.370 nan 0.000 0.487 296 S N 0.930 116.669 115.700 0.067 0.000 2.615 296 S HA 0.751 5.220 4.470 -0.001 0.000 0.269 296 S C -1.784 172.925 174.600 0.180 0.000 1.161 296 S CA -0.881 57.370 58.200 0.086 0.000 0.817 296 S CB 1.493 64.705 63.200 0.020 0.000 1.131 296 S HN 0.262 nan 8.310 nan 0.000 0.467 297 F N 1.560 121.485 119.950 -0.042 0.000 2.612 297 F HA 0.657 5.184 4.527 -0.001 0.000 0.332 297 F C -1.346 174.371 175.800 -0.140 0.000 1.167 297 F CA -1.080 56.882 58.000 -0.064 0.000 0.970 297 F CB 1.564 40.545 39.000 -0.032 0.000 1.234 297 F HN 0.720 nan 8.300 nan 0.000 0.453 298 L N 6.577 127.432 121.223 -0.612 0.000 2.278 298 L HA 0.674 5.013 4.340 -0.001 0.000 0.287 298 L C -0.265 176.137 176.870 -0.781 0.000 1.072 298 L CA 0.717 55.238 54.840 -0.532 0.000 0.819 298 L CB 0.487 42.361 42.059 -0.308 0.000 1.176 298 L HN 0.795 nan 8.230 nan 0.000 0.435 299 T N 3.175 117.375 114.554 -0.589 0.000 2.637 299 T HA 0.301 4.650 4.350 -0.001 0.000 0.303 299 T C -1.694 172.823 174.700 -0.306 0.000 1.288 299 T CA -0.416 61.401 62.100 -0.471 0.000 1.040 299 T CB 0.242 68.802 68.868 -0.513 0.000 1.644 299 T HN 0.340 nan 8.240 nan 0.000 0.480 300 Y N 1.639 121.731 120.300 -0.347 0.000 2.327 300 Y HA 0.665 5.215 4.550 -0.001 0.000 0.336 300 Y C -0.879 174.817 175.900 -0.340 0.000 1.035 300 Y CA -0.274 57.595 58.100 -0.384 0.000 1.165 300 Y CB 0.658 38.924 38.460 -0.323 0.000 1.181 300 Y HN 0.420 nan 8.280 nan 0.000 0.494 301 V N 5.764 125.047 119.914 -1.052 0.000 2.789 301 V HA 0.626 4.745 4.120 -0.001 0.000 0.311 301 V C -0.333 175.175 176.094 -0.977 0.000 1.073 301 V CA -0.634 61.173 62.300 -0.822 0.000 0.921 301 V CB 2.027 33.552 31.823 -0.496 0.000 1.009 301 V HN 0.880 nan 8.190 nan 0.000 0.426 302 T N 2.168 116.353 114.554 -0.615 0.000 2.787 302 T HA 0.690 5.039 4.350 -0.001 0.000 0.297 302 T C -1.698 172.880 174.700 -0.205 0.000 1.221 302 T CA -0.284 61.587 62.100 -0.382 0.000 1.006 302 T CB 1.977 70.680 68.868 -0.275 0.000 1.328 302 T HN 0.397 nan 8.240 nan 0.000 0.509 303 V N 2.662 122.495 119.914 -0.134 0.000 2.459 303 V HA 0.524 4.643 4.120 -0.001 0.000 0.295 303 V C -0.027 176.014 176.094 -0.088 0.000 1.029 303 V CA -0.843 61.398 62.300 -0.099 0.000 0.874 303 V CB 1.382 33.156 31.823 -0.083 0.000 0.985 303 V HN 0.907 nan 8.190 nan 0.000 0.438 304 E N 3.269 123.422 120.200 -0.079 0.000 2.415 304 E HA 0.149 4.498 4.350 -0.001 0.000 0.263 304 E C 0.219 176.730 176.600 -0.148 0.000 0.995 304 E CA 0.446 56.792 56.400 -0.091 0.000 0.915 304 E CB 0.723 30.390 29.700 -0.054 0.000 0.951 304 E HN 0.595 nan 8.360 nan 0.000 0.449 305 L N 3.887 124.926 121.223 -0.306 0.000 2.575 305 L HA 0.131 4.471 4.340 -0.001 0.000 0.228 305 L C 1.028 177.672 176.870 -0.377 0.000 1.075 305 L CA -0.015 54.569 54.840 -0.427 0.000 0.867 305 L CB 0.030 41.675 42.059 -0.690 0.000 1.097 305 L HN 0.604 nan 8.230 nan 0.000 0.485 306 H N -0.606 118.478 119.070 0.024 0.000 2.755 306 H HA 0.300 4.856 4.556 -0.001 0.000 0.273 306 H C 1.044 176.384 175.328 0.019 0.000 1.055 306 H CA 0.128 56.190 56.048 0.022 0.000 1.191 306 H CB 0.322 30.097 29.762 0.022 0.000 1.536 306 H HN 0.135 nan 8.280 nan 0.000 0.529 307 G N 0.659 109.506 108.800 0.078 0.000 2.569 307 G HA2 0.155 4.115 3.960 -0.001 0.000 0.249 307 G HA3 0.155 4.115 3.960 -0.001 0.000 0.249 307 G C 1.056 175.982 174.900 0.042 0.000 1.216 307 G CA -0.413 44.719 45.100 0.054 0.000 0.845 307 G HN 0.229 nan 8.290 nan 0.000 0.568 308 R N -0.199 120.321 120.500 0.034 0.000 2.051 308 R HA 0.009 4.348 4.340 -0.001 0.000 0.225 308 R C 2.080 178.385 176.300 0.009 0.000 1.155 308 R CA 1.432 57.549 56.100 0.028 0.000 0.945 308 R CB -0.083 30.232 30.300 0.025 0.000 0.840 308 R HN 0.564 nan 8.270 nan 0.000 0.432 309 E N -0.687 119.510 120.200 -0.004 0.000 2.385 309 E HA -0.029 4.320 4.350 -0.001 0.000 0.194 309 E C 0.944 177.508 176.600 -0.061 0.000 1.013 309 E CA 1.252 57.636 56.400 -0.027 0.000 0.866 309 E CB 0.697 30.387 29.700 -0.018 0.000 0.832 309 E HN 0.488 nan 8.360 nan 0.000 0.500 310 T N -1.855 112.671 114.554 -0.046 0.000 3.129 310 T HA 0.178 4.528 4.350 -0.001 0.000 0.267 310 T C 0.684 175.341 174.700 -0.072 0.000 1.018 310 T CA -0.631 61.432 62.100 -0.062 0.000 0.903 310 T CB -0.060 68.792 68.868 -0.027 0.000 1.067 310 T HN -0.060 nan 8.240 nan 0.000 0.549 311 R N 1.253 121.715 120.500 -0.062 0.000 2.538 311 R HA 0.370 4.710 4.340 -0.001 0.000 0.282 311 R C 1.459 177.721 176.300 -0.063 0.000 1.009 311 R CA 1.542 57.623 56.100 -0.031 0.000 1.063 311 R CB -0.599 29.728 30.300 0.045 0.000 0.945 311 R HN 0.422 nan 8.270 nan 0.000 0.414 312 G N 2.002 110.785 108.800 -0.029 0.000 2.199 312 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.254 312 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.254 312 G C 0.225 175.085 174.900 -0.068 0.000 0.982 312 G CA 0.062 45.148 45.100 -0.025 0.000 0.632 312 G HN 1.009 nan 8.290 nan 0.000 0.529 313 A N 0.366 123.138 122.820 -0.079 0.000 2.483 313 A HA 0.564 4.884 4.320 -0.001 0.000 0.238 313 A C 0.792 178.343 177.584 -0.055 0.000 1.070 313 A CA 1.386 53.386 52.037 -0.063 0.000 0.770 313 A CB 0.219 19.191 19.000 -0.047 0.000 1.008 313 A HN 0.870 nan 8.150 nan 0.000 0.497 314 T N 2.237 116.763 114.554 -0.046 0.000 2.749 314 T HA 0.386 4.736 4.350 -0.001 0.000 0.295 314 T C -0.278 174.392 174.700 -0.051 0.000 0.936 314 T CA -0.074 61.987 62.100 -0.063 0.000 1.060 314 T CB -0.069 68.768 68.868 -0.052 0.000 0.904 314 T HN 0.618 nan 8.240 nan 0.000 0.500 315 C N 5.135 124.382 119.300 -0.087 0.000 2.303 315 C HA 0.634 5.094 4.460 -0.001 0.000 0.326 315 C C 0.322 175.225 174.990 -0.145 0.000 1.285 315 C CA -1.064 57.916 59.018 -0.063 0.000 1.675 315 C CB -0.928 26.791 27.740 -0.036 0.000 2.289 315 C HN 0.786 nan 8.230 nan 0.000 0.512 316 I N 2.378 122.868 120.570 -0.132 0.000 2.436 316 I HA 0.200 4.370 4.170 -0.001 0.000 0.289 316 I C -0.350 175.613 176.117 -0.256 0.000 1.010 316 I CA -0.072 61.024 61.300 -0.341 0.000 1.098 316 I CB 1.479 39.095 38.000 -0.640 0.000 1.266 316 I HN 0.539 nan 8.210 nan 0.000 0.434 317 D N 5.783 126.076 120.400 -0.178 0.000 2.498 317 D HA 0.048 4.687 4.640 -0.001 0.000 0.229 317 D C 0.594 176.881 176.300 -0.022 0.000 1.188 317 D CA 0.081 54.077 54.000 -0.006 0.000 1.028 317 D CB 0.232 41.092 40.800 0.099 0.000 1.087 317 D HN 0.401 nan 8.370 nan 0.000 0.510 318 W N 1.235 122.480 121.300 -0.090 0.000 2.402 318 W HA -0.101 4.559 4.660 -0.001 0.000 0.286 318 W C 1.179 177.480 176.519 -0.364 0.000 1.221 318 W CA 0.370 57.512 57.345 -0.338 0.000 1.257 318 W CB -0.103 28.857 29.460 -0.833 0.000 1.120 318 W HN 0.464 nan 8.180 nan 0.000 0.551 319 Y N -0.928 119.562 120.300 0.315 0.000 2.445 319 Y HA 0.355 4.905 4.550 -0.001 0.000 0.247 319 Y C 1.851 177.853 175.900 0.170 0.000 1.129 319 Y CA -0.425 57.803 58.100 0.213 0.000 1.251 319 Y CB -0.520 38.027 38.460 0.145 0.000 1.176 319 Y HN -0.286 nan 8.280 nan 0.000 0.522 320 G N 1.865 110.818 108.800 0.255 0.000 2.265 320 G HA2 0.227 4.186 3.960 -0.001 0.000 0.240 320 G HA3 0.227 4.186 3.960 -0.001 0.000 0.240 320 G C 0.317 175.301 174.900 0.140 0.000 1.270 320 G CA 0.097 45.296 45.100 0.165 0.000 0.901 320 G HN 0.199 nan 8.290 nan 0.000 0.507 321 T N -0.528 114.091 114.554 0.109 0.000 2.934 321 T HA 0.328 4.678 4.350 -0.001 0.000 0.283 321 T C 1.192 175.927 174.700 0.057 0.000 1.005 321 T CA -0.136 62.016 62.100 0.086 0.000 1.041 321 T CB 2.031 70.945 68.868 0.077 0.000 1.042 321 T HN 0.636 nan 8.240 nan 0.000 0.505 322 E N 0.466 120.695 120.200 0.048 0.000 2.114 322 E HA -0.332 4.018 4.350 -0.001 0.000 0.199 322 E C 1.955 178.575 176.600 0.034 0.000 1.008 322 E CA 1.655 58.078 56.400 0.038 0.000 0.810 322 E CB -0.079 29.642 29.700 0.035 0.000 0.739 322 E HN 0.806 nan 8.360 nan 0.000 0.456 323 Q N -0.149 119.671 119.800 0.034 0.000 2.172 323 Q HA -0.133 4.206 4.340 -0.001 0.000 0.200 323 Q C 2.321 178.336 176.000 0.026 0.000 0.964 323 Q CA 1.449 57.268 55.803 0.027 0.000 0.855 323 Q CB -0.002 28.752 28.738 0.027 0.000 0.918 323 Q HN 0.363 nan 8.270 nan 0.000 0.444 324 S N -0.157 115.564 115.700 0.034 0.000 2.355 324 S HA -0.180 4.290 4.470 -0.001 0.000 0.222 324 S C 1.962 176.569 174.600 0.012 0.000 1.031 324 S CA 1.158 59.377 58.200 0.031 0.000 0.993 324 S CB -0.252 62.980 63.200 0.053 0.000 0.859 324 S HN 0.315 nan 8.310 nan 0.000 0.453 325 M N 1.705 121.309 119.600 0.007 0.000 2.067 325 M HA 0.027 4.507 4.480 -0.001 0.000 0.260 325 M C 2.781 179.074 176.300 -0.012 0.000 1.069 325 M CA 1.549 56.834 55.300 -0.024 0.000 1.117 325 M CB -0.871 31.723 32.600 -0.010 0.000 1.334 325 M HN 0.542 nan 8.290 nan 0.000 0.407 326 A N 0.850 123.677 122.820 0.011 0.000 1.881 326 A HA -0.284 4.036 4.320 -0.001 0.000 0.219 326 A C 2.088 179.672 177.584 -0.000 0.000 1.215 326 A CA 2.391 54.434 52.037 0.011 0.000 0.648 326 A CB -0.872 18.135 19.000 0.012 0.000 0.832 326 A HN 0.473 nan 8.150 nan 0.000 0.455 327 K N -0.721 119.679 120.400 -0.000 0.000 2.074 327 K HA -0.163 4.156 4.320 -0.001 0.000 0.209 327 K C 1.461 178.056 176.600 -0.009 0.000 1.048 327 K CA 1.850 58.135 56.287 -0.002 0.000 0.926 327 K CB -0.165 32.337 32.500 0.003 0.000 0.713 327 K HN 0.402 nan 8.250 nan 0.000 0.444 328 K N -0.266 120.121 120.400 -0.022 0.000 2.437 328 K HA 0.075 4.395 4.320 -0.001 0.000 0.205 328 K C 0.161 176.729 176.600 -0.053 0.000 1.026 328 K CA 0.157 56.422 56.287 -0.037 0.000 1.153 328 K CB 0.851 33.321 32.500 -0.050 0.000 0.863 328 K HN 0.308 nan 8.250 nan 0.000 0.502 329 G N 2.433 111.218 108.800 -0.025 0.000 2.390 329 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.299 329 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.299 329 G C -0.205 174.716 174.900 0.036 0.000 1.002 329 G CA 0.560 45.667 45.100 0.012 0.000 0.979 329 G HN 0.320 nan 8.290 nan 0.000 0.513 330 R N -1.534 118.905 120.500 -0.102 0.000 2.608 330 R HA 0.773 5.112 4.340 -0.001 0.000 0.255 330 R C 0.226 176.633 176.300 0.178 0.000 1.086 330 R CA -0.156 55.746 56.100 -0.330 0.000 1.125 330 R CB 0.866 30.663 30.300 -0.839 0.000 1.193 330 R HN 0.670 nan 8.270 nan 0.000 0.553 331 W N -1.592 119.650 121.300 -0.098 0.000 3.059 331 W HA 0.412 5.071 4.660 -0.001 0.000 0.329 331 W C -1.315 175.261 176.519 0.096 0.000 1.246 331 W CA -1.185 56.167 57.345 0.012 0.000 1.190 331 W CB 0.682 30.151 29.460 0.014 0.000 1.423 331 W HN 0.212 nan 8.180 nan 0.000 0.571 332 R N 3.083 123.632 120.500 0.082 0.000 2.609 332 R HA 0.046 4.385 4.340 -0.001 0.000 0.271 332 R C 0.854 177.086 176.300 -0.112 0.000 1.403 332 R CA 0.041 56.092 56.100 -0.083 0.000 1.138 332 R CB -0.237 30.019 30.300 -0.073 0.000 1.142 332 R HN 0.533 nan 8.270 nan 0.000 0.559 333 N N 0.415 118.889 118.700 -0.377 0.000 2.236 333 N HA -0.032 4.708 4.740 -0.001 0.000 0.196 333 N C -0.183 175.205 175.510 -0.204 0.000 1.114 333 N CA -0.163 52.716 53.050 -0.284 0.000 0.859 333 N CB 0.539 38.645 38.487 -0.635 0.000 0.982 333 N HN 0.283 nan 8.380 nan 0.000 0.493 334 C N 0.824 119.966 119.300 -0.263 0.000 2.642 334 C HA 0.471 4.931 4.460 -0.001 0.000 0.344 334 C C -1.373 173.468 174.990 -0.248 0.000 1.110 334 C CA -1.066 57.797 59.018 -0.258 0.000 1.298 334 C CB 0.316 27.868 27.740 -0.313 0.000 1.827 334 C HN 0.362 nan 8.230 nan 0.000 0.467 335 N N 3.744 122.325 118.700 -0.198 0.000 2.500 335 N HA 0.406 5.146 4.740 -0.001 0.000 0.236 335 N C -0.556 174.868 175.510 -0.144 0.000 1.022 335 N CA -0.111 52.836 53.050 -0.171 0.000 0.935 335 N CB 1.138 39.549 38.487 -0.127 0.000 1.147 335 N HN 0.537 nan 8.380 nan 0.000 0.512 336 V N 5.256 125.086 119.914 -0.140 0.000 2.415 336 V HA 0.157 4.276 4.120 -0.001 0.000 0.267 336 V C 0.477 176.558 176.094 -0.022 0.000 1.042 336 V CA -0.529 61.714 62.300 -0.095 0.000 1.000 336 V CB 0.014 31.756 31.823 -0.135 0.000 1.015 336 V HN 0.495 nan 8.190 nan 0.000 0.478 337 I N 5.921 126.471 120.570 -0.033 0.000 2.452 337 I HA 0.160 4.330 4.170 -0.001 0.000 0.287 337 I C 1.401 177.519 176.117 0.000 0.000 1.079 337 I CA 0.432 61.718 61.300 -0.022 0.000 1.387 337 I CB 0.848 38.817 38.000 -0.051 0.000 1.404 337 I HN 0.775 nan 8.210 nan 0.000 0.522 338 T N 2.116 116.682 114.554 0.019 0.000 2.959 338 T HA 0.199 4.549 4.350 -0.001 0.000 0.254 338 T C 0.567 175.256 174.700 -0.019 0.000 1.003 338 T CA -0.196 61.919 62.100 0.025 0.000 0.950 338 T CB 0.586 69.503 68.868 0.082 0.000 1.090 338 T HN 0.508 nan 8.240 nan 0.000 0.503 339 K N 1.122 121.505 120.400 -0.029 0.000 2.581 339 K HA 0.598 4.917 4.320 -0.001 0.000 0.249 339 K C -1.915 174.647 176.600 -0.062 0.000 0.966 339 K CA -0.619 55.636 56.287 -0.053 0.000 0.811 339 K CB 2.570 35.046 32.500 -0.040 0.000 1.223 339 K HN 0.003 nan 8.250 nan 0.000 0.438 340 V N 2.670 122.528 119.914 -0.094 0.000 2.532 340 V HA 0.168 4.288 4.120 -0.001 0.000 0.295 340 V C -0.196 175.851 176.094 -0.080 0.000 1.041 340 V CA -0.742 61.499 62.300 -0.098 0.000 0.926 340 V CB 1.633 33.361 31.823 -0.158 0.000 0.992 340 V HN 0.804 nan 8.190 nan 0.000 0.457 341 D N 3.316 123.688 120.400 -0.046 0.000 2.346 341 D HA -0.031 4.608 4.640 -0.001 0.000 0.267 341 D C 1.067 177.366 176.300 -0.002 0.000 1.320 341 D CA 0.365 54.352 54.000 -0.022 0.000 0.951 341 D CB 0.327 41.123 40.800 -0.007 0.000 1.079 341 D HN 0.605 nan 8.370 nan 0.000 0.509 342 N N 3.581 122.271 118.700 -0.015 0.000 2.104 342 N HA -0.223 4.516 4.740 -0.001 0.000 0.190 342 N C 1.465 176.998 175.510 0.037 0.000 1.024 342 N CA 1.510 54.571 53.050 0.018 0.000 0.853 342 N CB 0.096 38.567 38.487 -0.028 0.000 1.008 342 N HN 0.546 nan 8.380 nan 0.000 0.424 343 E N -0.455 119.746 120.200 0.002 0.000 2.070 343 E HA -0.201 4.149 4.350 -0.001 0.000 0.197 343 E C 1.947 178.550 176.600 0.005 0.000 1.004 343 E CA 1.335 57.730 56.400 -0.008 0.000 0.805 343 E CB -0.088 29.610 29.700 -0.004 0.000 0.744 343 E HN 0.437 nan 8.360 nan 0.000 0.451 344 M N -0.498 119.120 119.600 0.029 0.000 2.229 344 M HA -0.108 4.371 4.480 -0.001 0.000 0.264 344 M C 1.976 178.318 176.300 0.070 0.000 1.063 344 M CA 0.902 56.225 55.300 0.038 0.000 1.114 344 M CB -0.136 32.486 32.600 0.036 0.000 1.387 344 M HN 0.215 nan 8.290 nan 0.000 0.420 345 F N 1.281 121.182 119.950 -0.083 0.000 2.113 345 F HA -0.163 4.364 4.527 -0.001 0.000 0.297 345 F C 1.809 177.539 175.800 -0.117 0.000 1.103 345 F CA 1.532 59.474 58.000 -0.097 0.000 1.248 345 F CB -0.413 38.515 39.000 -0.120 0.000 0.999 345 F HN -0.038 nan 8.300 nan 0.000 0.475 346 L N 0.292 121.338 121.223 -0.294 0.000 2.046 346 L HA -0.241 4.098 4.340 -0.001 0.000 0.208 346 L C 2.646 179.434 176.870 -0.137 0.000 1.077 346 L CA 1.760 56.315 54.840 -0.475 0.000 0.747 346 L CB -0.890 40.850 42.059 -0.531 0.000 0.896 346 L HN 0.136 nan 8.230 nan 0.000 0.432 347 K N 0.563 120.925 120.400 -0.062 0.000 2.057 347 K HA -0.199 4.121 4.320 -0.001 0.000 0.207 347 K C 2.133 178.715 176.600 -0.030 0.000 1.049 347 K CA 1.448 57.733 56.287 -0.002 0.000 0.931 347 K CB -0.042 32.460 32.500 0.003 0.000 0.714 347 K HN 0.277 nan 8.250 nan 0.000 0.440 348 A N 1.454 124.227 122.820 -0.077 0.000 1.902 348 A HA -0.119 4.201 4.320 -0.001 0.000 0.217 348 A C 2.153 179.660 177.584 -0.129 0.000 1.181 348 A CA 1.182 53.166 52.037 -0.088 0.000 0.623 348 A CB -0.516 18.445 19.000 -0.065 0.000 0.818 348 A HN 0.296 nan 8.150 nan 0.000 0.443 349 L N -1.413 119.682 121.223 -0.214 0.000 2.017 349 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 349 L C 2.818 179.669 176.870 -0.031 0.000 1.073 349 L CA 1.559 56.305 54.840 -0.158 0.000 0.745 349 L CB -0.553 41.380 42.059 -0.210 0.000 0.894 349 L HN 0.371 nan 8.230 nan 0.000 0.432 350 R N 0.173 120.704 120.500 0.051 0.000 2.105 350 R HA -0.191 4.149 4.340 -0.001 0.000 0.239 350 R C 1.845 178.145 176.300 -0.001 0.000 1.135 350 R CA 1.773 57.892 56.100 0.032 0.000 0.967 350 R CB -0.187 30.158 30.300 0.076 0.000 0.861 350 R HN 0.361 nan 8.270 nan 0.000 0.442 351 D N 0.166 120.560 120.400 -0.010 0.000 2.219 351 D HA -0.117 4.522 4.640 -0.001 0.000 0.205 351 D C 1.775 178.060 176.300 -0.025 0.000 0.970 351 D CA 0.860 54.859 54.000 -0.002 0.000 0.851 351 D CB -0.064 40.731 40.800 -0.008 0.000 0.943 351 D HN 0.307 nan 8.370 nan 0.000 0.488 352 I N 0.701 121.217 120.570 -0.090 0.000 2.179 352 I HA -0.225 3.944 4.170 -0.001 0.000 0.242 352 I C 2.368 178.376 176.117 -0.182 0.000 1.088 352 I CA 0.970 62.156 61.300 -0.191 0.000 1.357 352 I CB -0.272 37.617 38.000 -0.184 0.000 1.051 352 I HN -0.018 nan 8.210 nan 0.000 0.409 353 V N -2.152 117.746 119.914 -0.028 0.000 3.461 353 V HA -0.020 4.099 4.120 -0.001 0.000 0.267 353 V C 1.394 177.644 176.094 0.260 0.000 1.186 353 V CA 1.091 63.473 62.300 0.137 0.000 1.154 353 V CB -0.637 31.229 31.823 0.071 0.000 0.802 353 V HN 0.400 nan 8.190 nan 0.000 0.474 354 E N -0.714 119.590 120.200 0.174 0.000 2.476 354 E HA 0.189 4.538 4.350 -0.001 0.000 0.196 354 E C -0.148 176.599 176.600 0.245 0.000 1.029 354 E CA -0.501 56.005 56.400 0.177 0.000 0.896 354 E CB 0.296 30.052 29.700 0.092 0.000 1.012 354 E HN 0.720 nan 8.360 nan 0.000 0.475 355 Y N 1.519 121.930 120.300 0.184 0.000 2.442 355 Y HA 0.123 4.673 4.550 -0.001 0.000 0.330 355 Y C -0.484 175.631 175.900 0.358 0.000 1.129 355 Y CA -0.418 57.793 58.100 0.184 0.000 1.365 355 Y CB 0.472 38.921 38.460 -0.019 0.000 1.233 355 Y HN -0.307 nan 8.280 nan 0.000 0.529 356 V N 7.120 126.821 119.914 -0.355 0.000 2.487 356 V HA 0.653 4.773 4.120 -0.001 0.000 0.298 356 V C 0.431 176.062 176.094 -0.772 0.000 1.028 356 V CA -0.900 61.177 62.300 -0.372 0.000 0.860 356 V CB 0.688 32.419 31.823 -0.154 0.000 0.991 356 V HN 1.087 nan 8.190 nan 0.000 0.427 357 A N 0.000 122.462 122.820 -0.596 0.000 2.254 357 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 357 A CA 0.000 51.830 52.037 -0.344 0.000 0.836 357 A CB 0.000 19.013 19.000 0.022 0.000 0.831 357 A HN 0.000 nan 8.150 nan 0.000 0.486