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 1wx2_1_A DATA FIRST_RESID 2 DATA SEQUENCE TVRKNQATLT ADEKRRFVAA VLELKRSGRY DEFVRTHNEF IMSDTDSGER DATA SEQUENCE TGHRSPSFLP WHRRFLLDFE QALQSVDSSV TLPYWDWSAD RTVRASLWAP DATA SEQUENCE DFLGGTGRST DGRVMDGPFA ASTGNWPINV RVDSRTYLRR SLGGSVAELP DATA SEQUENCE TRAEVESVLA ISAYDLPPYN SASEGFRNHL EGWRGVNLHN RVHVWVGGQM DATA SEQUENCE ATGVSPNDPV FWLHHAYVDK LWAEWQRRHP DSAYVPTGGT PDVVDLNETM DATA SEQUENCE KPWNTVRPAD LLDHTAYYTF DAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.749 174.700 0.081 0.000 1.109 2 T CA 0.000 62.141 62.100 0.068 0.000 1.349 2 T CB 0.000 68.904 68.868 0.060 0.000 0.612 3 V N 2.476 122.422 119.914 0.053 0.000 2.443 3 V HA 0.542 4.674 4.120 0.021 0.000 0.293 3 V C -0.067 176.057 176.094 0.051 0.000 1.021 3 V CA -0.930 61.406 62.300 0.060 0.000 0.848 3 V CB 1.625 33.486 31.823 0.062 0.000 0.998 3 V HN 0.362 nan 8.190 nan 0.000 0.424 4 R N 4.120 124.649 120.500 0.049 0.000 2.267 4 R HA 0.480 4.833 4.340 0.021 0.000 0.319 4 R C -0.524 175.933 176.300 0.261 0.000 1.067 4 R CA -0.424 55.740 56.100 0.107 0.000 0.936 4 R CB 1.200 31.539 30.300 0.064 0.000 1.006 4 R HN 0.607 nan 8.270 nan 0.000 0.452 5 K N 1.496 121.944 120.400 0.081 0.000 2.166 5 K HA 0.184 4.516 4.320 0.021 0.000 0.245 5 K C -0.018 176.261 176.600 -0.536 0.000 0.967 5 K CA -1.015 55.226 56.287 -0.076 0.000 0.863 5 K CB 0.985 33.437 32.500 -0.079 0.000 1.107 5 K HN 0.294 nan 8.250 nan 0.000 0.436 6 N N 2.221 120.462 118.700 -0.765 0.000 2.468 6 N HA -0.083 4.669 4.740 0.021 0.000 0.265 6 N C 0.650 175.892 175.510 -0.446 0.000 1.199 6 N CA 0.351 52.796 53.050 -1.007 0.000 0.928 6 N CB 1.149 39.330 38.487 -0.511 0.000 1.059 6 N HN 0.610 nan 8.380 nan 0.000 0.467 7 Q N 4.083 123.682 119.800 -0.334 0.000 2.197 7 Q HA -0.148 4.204 4.340 0.021 0.000 0.207 7 Q C 1.502 177.471 176.000 -0.053 0.000 0.984 7 Q CA 2.233 57.979 55.803 -0.095 0.000 0.869 7 Q CB -0.516 28.219 28.738 -0.005 0.000 0.906 7 Q HN 0.581 nan 8.270 nan 0.000 0.426 8 A N 0.736 123.502 122.820 -0.090 0.000 2.067 8 A HA -0.099 4.233 4.320 0.021 0.000 0.219 8 A C 2.211 179.753 177.584 -0.069 0.000 1.158 8 A CA 1.555 53.560 52.037 -0.054 0.000 0.661 8 A CB -0.866 18.109 19.000 -0.041 0.000 0.801 8 A HN 0.644 nan 8.150 nan 0.000 0.452 9 T N -2.441 112.051 114.554 -0.103 0.000 3.107 9 T HA 0.372 4.734 4.350 0.021 0.000 0.249 9 T C 0.536 175.173 174.700 -0.104 0.000 1.096 9 T CA -0.310 61.736 62.100 -0.089 0.000 1.012 9 T CB -0.513 68.305 68.868 -0.083 0.000 0.977 9 T HN 0.218 nan 8.240 nan 0.000 0.527 10 L N 3.505 124.642 121.223 -0.142 0.000 2.456 10 L HA 0.267 4.619 4.340 0.021 0.000 0.272 10 L C 1.211 177.985 176.870 -0.159 0.000 1.189 10 L CA -0.470 54.265 54.840 -0.176 0.000 0.846 10 L CB 0.394 42.280 42.059 -0.288 0.000 1.111 10 L HN 0.366 nan 8.230 nan 0.000 0.475 11 T N -0.722 113.752 114.554 -0.133 0.000 2.849 11 T HA 0.328 4.691 4.350 0.021 0.000 0.284 11 T C 1.162 175.781 174.700 -0.135 0.000 1.004 11 T CA -0.249 61.786 62.100 -0.108 0.000 1.021 11 T CB 1.532 70.354 68.868 -0.075 0.000 1.013 11 T HN 0.643 nan 8.240 nan 0.000 0.527 12 A N 0.468 123.224 122.820 -0.106 0.000 2.024 12 A HA -0.099 4.234 4.320 0.021 0.000 0.220 12 A C 1.951 179.475 177.584 -0.100 0.000 1.164 12 A CA 2.030 54.002 52.037 -0.108 0.000 0.643 12 A CB -1.214 17.744 19.000 -0.070 0.000 0.806 12 A HN 1.011 nan 8.150 nan 0.000 0.451 13 D N -0.992 119.360 120.400 -0.079 0.000 2.103 13 D HA -0.088 4.564 4.640 0.021 0.000 0.199 13 D C 2.010 178.272 176.300 -0.063 0.000 0.978 13 D CA 1.337 55.301 54.000 -0.060 0.000 0.829 13 D CB -0.020 40.753 40.800 -0.045 0.000 0.981 13 D HN 0.589 nan 8.370 nan 0.000 0.464 14 E N 0.107 120.257 120.200 -0.083 0.000 2.077 14 E HA -0.174 4.188 4.350 0.021 0.000 0.193 14 E C 1.991 178.536 176.600 -0.093 0.000 0.989 14 E CA 0.864 57.218 56.400 -0.077 0.000 0.800 14 E CB 0.141 29.778 29.700 -0.106 0.000 0.746 14 E HN 0.180 nan 8.360 nan 0.000 0.452 15 K N 0.318 120.590 120.400 -0.213 0.000 2.057 15 K HA -0.185 4.147 4.320 0.021 0.000 0.207 15 K C 2.278 178.829 176.600 -0.082 0.000 1.049 15 K CA 1.248 57.336 56.287 -0.332 0.000 0.931 15 K CB -0.130 32.045 32.500 -0.542 0.000 0.714 15 K HN 0.000 nan 8.250 nan 0.000 0.440 16 R N 1.417 121.876 120.500 -0.068 0.000 2.073 16 R HA -0.144 4.208 4.340 0.021 0.000 0.234 16 R C 2.142 178.449 176.300 0.011 0.000 1.134 16 R CA 1.621 57.706 56.100 -0.025 0.000 0.952 16 R CB -0.078 30.200 30.300 -0.036 0.000 0.850 16 R HN 0.066 nan 8.270 nan 0.000 0.433 17 R N -0.588 119.923 120.500 0.019 0.000 2.096 17 R HA -0.145 4.208 4.340 0.021 0.000 0.235 17 R C 2.212 178.557 176.300 0.075 0.000 1.127 17 R CA 1.715 57.834 56.100 0.032 0.000 0.968 17 R CB -0.483 29.831 30.300 0.024 0.000 0.861 17 R HN 0.275 nan 8.270 nan 0.000 0.440 18 F N 0.986 120.927 119.950 -0.015 0.000 2.075 18 F HA -0.197 4.339 4.527 0.014 0.000 0.297 18 F C 1.989 177.857 175.800 0.114 0.000 1.113 18 F CA 1.325 59.350 58.000 0.042 0.000 1.218 18 F CB -0.444 38.594 39.000 0.062 0.000 0.984 18 F HN -0.285 nan 8.300 nan 0.000 0.472 19 V N 0.962 120.942 119.914 0.109 0.000 2.287 19 V HA -0.346 3.787 4.120 0.021 0.000 0.248 19 V C 2.813 178.869 176.094 -0.062 0.000 1.053 19 V CA 1.991 64.313 62.300 0.036 0.000 1.027 19 V CB -1.668 30.199 31.823 0.074 0.000 0.646 19 V HN 0.539 nan 8.190 nan 0.000 0.447 20 A N -0.149 122.646 122.820 -0.043 0.000 1.908 20 A HA -0.150 4.182 4.320 0.021 0.000 0.218 20 A C 2.416 179.978 177.584 -0.036 0.000 1.181 20 A CA 2.244 54.259 52.037 -0.037 0.000 0.627 20 A CB -0.807 18.178 19.000 -0.025 0.000 0.818 20 A HN 0.598 nan 8.150 nan 0.000 0.445 21 A N -0.704 122.071 122.820 -0.074 0.000 1.930 21 A HA 0.035 4.367 4.320 0.021 0.000 0.217 21 A C 2.234 179.766 177.584 -0.087 0.000 1.175 21 A CA 1.718 53.700 52.037 -0.092 0.000 0.627 21 A CB -0.858 18.064 19.000 -0.131 0.000 0.815 21 A HN 0.374 nan 8.150 nan 0.000 0.443 22 V N 0.218 120.051 119.914 -0.135 0.000 2.295 22 V HA -0.244 3.888 4.120 0.021 0.000 0.246 22 V C 2.536 178.782 176.094 0.254 0.000 1.049 22 V CA 1.900 64.226 62.300 0.042 0.000 1.024 22 V CB -0.742 31.053 31.823 -0.046 0.000 0.648 22 V HN 0.575 nan 8.190 nan 0.000 0.447 23 L N 0.018 121.369 121.223 0.213 0.000 2.131 23 L HA -0.185 4.167 4.340 0.021 0.000 0.210 23 L C 2.592 179.565 176.870 0.172 0.000 1.092 23 L CA 1.675 56.674 54.840 0.265 0.000 0.759 23 L CB -0.494 41.638 42.059 0.121 0.000 0.903 23 L HN 0.415 nan 8.230 nan 0.000 0.435 24 E N 0.761 121.024 120.200 0.104 0.000 2.152 24 E HA -0.146 4.216 4.350 0.021 0.000 0.192 24 E C 2.166 178.827 176.600 0.101 0.000 0.983 24 E CA 1.031 57.477 56.400 0.076 0.000 0.818 24 E CB -0.164 29.557 29.700 0.034 0.000 0.758 24 E HN 0.382 nan 8.360 nan 0.000 0.467 25 L N 0.155 121.462 121.223 0.140 0.000 2.141 25 L HA -0.122 4.230 4.340 0.021 0.000 0.209 25 L C 2.349 179.377 176.870 0.264 0.000 1.094 25 L CA 1.238 56.202 54.840 0.207 0.000 0.763 25 L CB -0.385 41.835 42.059 0.269 0.000 0.908 25 L HN 0.116 nan 8.230 nan 0.000 0.437 26 K N 0.725 121.255 120.400 0.217 0.000 2.007 26 K HA -0.172 4.160 4.320 0.021 0.000 0.206 26 K C 2.204 178.835 176.600 0.053 0.000 1.047 26 K CA 1.418 57.741 56.287 0.060 0.000 0.937 26 K CB -0.300 32.115 32.500 -0.142 0.000 0.718 26 K HN -0.039 nan 8.250 nan 0.000 0.438 27 R N 0.454 120.996 120.500 0.071 0.000 2.096 27 R HA -0.113 4.239 4.340 0.021 0.000 0.240 27 R C 1.971 178.303 176.300 0.054 0.000 1.139 27 R CA 2.078 58.211 56.100 0.054 0.000 0.952 27 R CB -0.517 29.817 30.300 0.057 0.000 0.854 27 R HN 0.477 nan 8.270 nan 0.000 0.436 28 S N -1.264 114.477 115.700 0.069 0.000 2.603 28 S HA 0.054 4.537 4.470 0.021 0.000 0.229 28 S C 1.327 175.969 174.600 0.069 0.000 0.972 28 S CA 0.724 58.962 58.200 0.063 0.000 0.935 28 S CB 0.282 63.520 63.200 0.064 0.000 0.769 28 S HN 0.630 nan 8.310 nan 0.000 0.536 29 G N 1.661 110.511 108.800 0.083 0.000 2.179 29 G HA2 -0.327 3.645 3.960 0.021 0.000 0.260 29 G HA3 -0.327 3.645 3.960 0.021 0.000 0.260 29 G C 0.959 175.931 174.900 0.120 0.000 0.977 29 G CA 0.381 45.532 45.100 0.085 0.000 0.641 29 G HN 0.558 nan 8.290 nan 0.000 0.533 30 R N -1.314 119.281 120.500 0.159 0.000 2.119 30 R HA 0.112 4.464 4.340 0.021 0.000 0.222 30 R C 2.144 178.640 176.300 0.327 0.000 1.088 30 R CA 1.237 57.446 56.100 0.182 0.000 0.984 30 R CB -0.305 30.105 30.300 0.185 0.000 0.884 30 R HN 0.481 nan 8.270 nan 0.000 0.447 31 Y N 2.332 122.808 120.300 0.293 0.000 2.097 31 Y HA -0.272 4.290 4.550 0.020 0.000 0.282 31 Y C 1.759 177.885 175.900 0.376 0.000 1.152 31 Y CA 1.817 60.185 58.100 0.447 0.000 1.136 31 Y CB -0.148 38.482 38.460 0.283 0.000 0.975 31 Y HN 0.006 nan 8.280 nan 0.000 0.498 32 D N 0.036 120.683 120.400 0.412 0.000 2.190 32 D HA -0.175 4.478 4.640 0.021 0.000 0.200 32 D C 1.864 178.271 176.300 0.178 0.000 0.992 32 D CA 1.405 55.561 54.000 0.260 0.000 0.854 32 D CB -0.155 40.729 40.800 0.140 0.000 0.936 32 D HN 0.488 nan 8.370 nan 0.000 0.462 33 E N -0.367 119.903 120.200 0.117 0.000 2.268 33 E HA -0.090 4.272 4.350 0.021 0.000 0.195 33 E C 2.034 178.646 176.600 0.020 0.000 0.995 33 E CA 0.205 56.614 56.400 0.015 0.000 0.836 33 E CB -0.343 29.303 29.700 -0.090 0.000 0.763 33 E HN 0.434 nan 8.360 nan 0.000 0.491 34 F N 0.357 120.403 119.950 0.159 0.000 2.163 34 F HA -0.155 4.380 4.527 0.014 0.000 0.297 34 F C 2.425 178.412 175.800 0.312 0.000 1.094 34 F CA 0.604 58.764 58.000 0.267 0.000 1.290 34 F CB -0.302 38.760 39.000 0.104 0.000 1.017 34 F HN -0.148 nan 8.300 nan 0.000 0.483 35 V N 0.114 120.220 119.914 0.321 0.000 2.295 35 V HA -0.312 3.820 4.120 0.021 0.000 0.246 35 V C 2.426 178.646 176.094 0.211 0.000 1.049 35 V CA 2.021 64.443 62.300 0.203 0.000 1.024 35 V CB -0.675 31.248 31.823 0.166 0.000 0.648 35 V HN 0.232 nan 8.190 nan 0.000 0.447 36 R N -0.164 120.444 120.500 0.179 0.000 2.073 36 R HA -0.171 4.181 4.340 0.021 0.000 0.234 36 R C 2.452 178.850 176.300 0.163 0.000 1.134 36 R CA 2.153 58.333 56.100 0.134 0.000 0.952 36 R CB -0.533 29.820 30.300 0.089 0.000 0.850 36 R HN 0.566 nan 8.270 nan 0.000 0.433 37 T N 0.004 114.690 114.554 0.221 0.000 2.684 37 T HA -0.222 4.140 4.350 0.021 0.000 0.267 37 T C 1.625 176.515 174.700 0.317 0.000 1.036 37 T CA 1.565 63.828 62.100 0.273 0.000 1.148 37 T CB -0.496 68.562 68.868 0.317 0.000 0.863 37 T HN 0.436 nan 8.240 nan 0.000 0.436 38 H N 1.111 120.282 119.070 0.169 0.000 2.357 38 H HA -0.050 4.518 4.556 0.020 0.000 0.301 38 H C 2.399 177.792 175.328 0.109 0.000 1.082 38 H CA 1.693 57.791 56.048 0.083 0.000 1.342 38 H CB -0.246 29.537 29.762 0.034 0.000 1.389 38 H HN 0.233 nan 8.280 nan 0.000 0.511 39 N N 0.786 119.580 118.700 0.158 0.000 2.120 39 N HA -0.135 4.617 4.740 0.021 0.000 0.188 39 N C 1.877 177.366 175.510 -0.036 0.000 1.024 39 N CA 1.486 54.567 53.050 0.051 0.000 0.852 39 N CB -0.124 38.412 38.487 0.082 0.000 1.003 39 N HN 0.477 nan 8.380 nan 0.000 0.424 40 E N -1.295 118.903 120.200 -0.003 0.000 2.085 40 E HA -0.170 4.192 4.350 0.021 0.000 0.194 40 E C 1.477 177.943 176.600 -0.223 0.000 0.994 40 E CA 1.059 57.399 56.400 -0.100 0.000 0.801 40 E CB -0.181 29.466 29.700 -0.088 0.000 0.743 40 E HN 0.427 nan 8.360 nan 0.000 0.453 41 F N -0.070 119.749 119.950 -0.218 0.000 2.293 41 F HA -0.017 4.524 4.527 0.024 0.000 0.297 41 F C 2.143 177.756 175.800 -0.312 0.000 1.089 41 F CA 0.401 58.220 58.000 -0.302 0.000 1.377 41 F CB 0.044 38.734 39.000 -0.517 0.000 1.051 41 F HN -0.018 nan 8.300 nan 0.000 0.511 42 I N -0.461 119.960 120.570 -0.249 0.000 2.493 42 I HA -0.280 3.903 4.170 0.021 0.000 0.254 42 I C 2.086 178.063 176.117 -0.234 0.000 1.160 42 I CA 1.315 62.362 61.300 -0.421 0.000 1.445 42 I CB -0.102 37.598 38.000 -0.500 0.000 1.086 42 I HN 0.097 nan 8.210 nan 0.000 0.433 43 M N -0.950 118.544 119.600 -0.177 0.000 2.388 43 M HA -0.062 4.430 4.480 0.021 0.000 0.265 43 M C 2.069 178.279 176.300 -0.149 0.000 1.088 43 M CA 1.331 56.546 55.300 -0.141 0.000 1.134 43 M CB -0.035 32.496 32.600 -0.116 0.000 1.384 43 M HN 0.348 nan 8.290 nan 0.000 0.447 44 S N -1.852 113.737 115.700 -0.185 0.000 2.517 44 S HA 0.076 4.558 4.470 0.021 0.000 0.214 44 S C 0.290 174.802 174.600 -0.146 0.000 0.991 44 S CA -0.309 57.780 58.200 -0.185 0.000 0.906 44 S CB -0.141 62.899 63.200 -0.266 0.000 0.789 44 S HN 0.205 nan 8.310 nan 0.000 0.513 45 D N 3.913 124.242 120.400 -0.118 0.000 2.344 45 D HA 0.291 4.943 4.640 0.021 0.000 0.253 45 D C 0.077 176.321 176.300 -0.093 0.000 1.255 45 D CA 0.552 54.512 54.000 -0.065 0.000 0.894 45 D CB 1.119 41.928 40.800 0.014 0.000 1.067 45 D HN 0.529 nan 8.370 nan 0.000 0.492 46 T N -1.048 113.451 114.554 -0.093 0.000 2.887 46 T HA 0.249 4.612 4.350 0.021 0.000 0.288 46 T C 0.766 175.396 174.700 -0.116 0.000 1.021 46 T CA -0.902 61.128 62.100 -0.117 0.000 1.000 46 T CB 2.072 70.877 68.868 -0.105 0.000 1.034 46 T HN -0.096 nan 8.240 nan 0.000 0.467 47 D N 1.106 121.411 120.400 -0.158 0.000 2.263 47 D HA -0.079 4.573 4.640 0.021 0.000 0.208 47 D C 2.182 178.422 176.300 -0.101 0.000 0.971 47 D CA 1.597 55.505 54.000 -0.153 0.000 0.867 47 D CB -0.003 40.673 40.800 -0.206 0.000 0.929 47 D HN 0.706 nan 8.370 nan 0.000 0.492 48 S N -1.203 114.442 115.700 -0.092 0.000 2.470 48 S HA 0.215 4.697 4.470 0.021 0.000 0.222 48 S C 1.232 175.802 174.600 -0.049 0.000 1.024 48 S CA 0.544 58.703 58.200 -0.067 0.000 0.931 48 S CB 0.674 63.832 63.200 -0.069 0.000 0.791 48 S HN 0.181 nan 8.310 nan 0.000 0.513 49 G N 0.630 109.399 108.800 -0.051 0.000 3.264 49 G HA2 0.484 4.456 3.960 0.021 0.000 0.168 49 G HA3 0.484 4.456 3.960 0.021 0.000 0.168 49 G C -1.270 173.613 174.900 -0.027 0.000 1.145 49 G CA -0.759 44.319 45.100 -0.037 0.000 0.855 49 G HN 0.361 nan 8.290 nan 0.000 0.629 50 E N 0.797 120.981 120.200 -0.026 0.000 2.417 50 E HA 0.276 4.638 4.350 0.021 0.000 0.261 50 E C -0.101 176.489 176.600 -0.017 0.000 1.000 50 E CA -0.011 56.382 56.400 -0.012 0.000 0.919 50 E CB 0.270 29.960 29.700 -0.016 0.000 0.955 50 E HN 0.429 nan 8.360 nan 0.000 0.455 51 R N 2.725 123.231 120.500 0.011 0.000 2.538 51 R HA 0.371 4.723 4.340 0.021 0.000 0.292 51 R C -0.510 175.822 176.300 0.053 0.000 1.008 51 R CA -0.826 55.285 56.100 0.017 0.000 0.896 51 R CB 1.705 32.009 30.300 0.006 0.000 1.187 51 R HN 0.380 nan 8.270 nan 0.000 0.440 52 T N 0.995 115.582 114.554 0.054 0.000 3.174 52 T HA 0.127 4.489 4.350 0.021 0.000 0.252 52 T C 1.461 176.061 174.700 -0.168 0.000 0.984 52 T CA 0.791 62.920 62.100 0.050 0.000 1.113 52 T CB 0.336 69.310 68.868 0.177 0.000 1.088 52 T HN 0.748 nan 8.240 nan 0.000 0.442 53 G N 0.409 108.905 108.800 -0.507 0.000 2.603 53 G HA2 0.182 4.154 3.960 0.021 0.000 0.214 53 G HA3 0.182 4.154 3.960 0.021 0.000 0.214 53 G C 0.198 174.738 174.900 -0.600 0.000 1.140 53 G CA 0.230 44.636 45.100 -1.155 0.000 0.800 53 G HN 0.466 nan 8.290 nan 0.000 0.533 54 H N -2.338 116.749 119.070 0.028 0.000 2.977 54 H HA 0.472 5.041 4.556 0.022 0.000 0.350 54 H C 0.154 175.529 175.328 0.078 0.000 1.238 54 H CA -0.744 55.426 56.048 0.203 0.000 1.124 54 H CB 0.723 30.593 29.762 0.180 0.000 1.866 54 H HN 0.157 nan 8.280 nan 0.000 0.550 55 R N 0.099 120.710 120.500 0.185 0.000 3.266 55 R HA -0.172 4.180 4.340 0.021 0.000 0.245 55 R C -1.142 175.154 176.300 -0.006 0.000 0.941 55 R CA 0.896 57.005 56.100 0.014 0.000 0.638 55 R CB -2.684 27.483 30.300 -0.223 0.000 1.019 55 R HN 0.722 nan 8.270 nan 0.000 0.462 56 S N -2.943 112.787 115.700 0.049 0.000 2.587 56 S HA 0.509 4.992 4.470 0.021 0.000 0.269 56 S C -2.422 172.230 174.600 0.087 0.000 1.154 56 S CA -1.037 57.205 58.200 0.070 0.000 0.824 56 S CB 2.408 65.657 63.200 0.081 0.000 1.118 56 S HN -0.074 nan 8.310 nan 0.000 0.462 57 P HA -0.100 nan 4.420 nan 0.000 0.218 57 P C 1.331 178.769 177.300 0.230 0.000 1.148 57 P CA 1.835 64.956 63.100 0.036 0.000 0.822 57 P CB -0.409 31.172 31.700 -0.198 0.000 0.784 58 S N -1.624 114.248 115.700 0.288 0.000 2.607 58 S HA -0.072 4.411 4.470 0.021 0.000 0.224 58 S C 1.631 176.410 174.600 0.298 0.000 0.969 58 S CA -0.239 58.174 58.200 0.356 0.000 0.927 58 S CB -1.642 61.751 63.200 0.321 0.000 0.772 58 S HN 0.023 nan 8.310 nan 0.000 0.533 59 F N 2.522 122.520 119.950 0.080 0.000 2.154 59 F HA -0.090 4.453 4.527 0.025 0.000 0.301 59 F C 1.563 177.451 175.800 0.147 0.000 1.087 59 F CA 1.310 59.344 58.000 0.057 0.000 1.274 59 F CB -0.391 38.566 39.000 -0.072 0.000 1.009 59 F HN 0.198 nan 8.300 nan 0.000 0.485 60 L N 0.707 121.791 121.223 -0.232 0.000 2.049 60 L HA -0.061 4.292 4.340 0.021 0.000 0.203 60 L C -0.278 176.509 176.870 -0.139 0.000 1.074 60 L CA 1.083 55.637 54.840 -0.476 0.000 0.749 60 L CB -2.093 39.365 42.059 -1.002 0.000 0.907 60 L HN 0.075 nan 8.230 nan 0.000 0.439 61 P HA -0.220 nan 4.420 nan 0.000 0.220 61 P C 1.286 178.696 177.300 0.183 0.000 1.148 61 P CA 1.338 64.590 63.100 0.253 0.000 0.803 61 P CB -0.087 31.759 31.700 0.242 0.000 0.782 62 W N 0.955 122.286 121.300 0.053 0.000 2.378 62 W HA -0.175 4.505 4.660 0.032 0.000 0.313 62 W C 2.354 178.905 176.519 0.054 0.000 1.197 62 W CA 1.754 59.143 57.345 0.074 0.000 1.304 62 W CB -0.973 28.476 29.460 -0.018 0.000 1.148 62 W HN 0.027 nan 8.180 nan 0.000 0.494 63 H N -0.860 118.380 119.070 0.284 0.000 2.491 63 H HA -0.050 4.518 4.556 0.020 0.000 0.290 63 H C 2.133 177.559 175.328 0.164 0.000 1.050 63 H CA 1.899 58.084 56.048 0.230 0.000 1.309 63 H CB -0.205 29.566 29.762 0.015 0.000 1.392 63 H HN 0.122 nan 8.280 nan 0.000 0.554 64 R N 0.619 121.254 120.500 0.225 0.000 2.066 64 R HA -0.141 4.211 4.340 0.021 0.000 0.232 64 R C 2.239 178.541 176.300 0.004 0.000 1.131 64 R CA 1.451 57.680 56.100 0.215 0.000 0.955 64 R CB 0.070 30.579 30.300 0.348 0.000 0.851 64 R HN 0.090 nan 8.270 nan 0.000 0.432 65 R N -0.102 120.263 120.500 -0.226 0.000 2.090 65 R HA -0.103 4.249 4.340 0.021 0.000 0.228 65 R C 1.912 178.003 176.300 -0.347 0.000 1.110 65 R CA 1.465 57.233 56.100 -0.553 0.000 0.973 65 R CB -0.995 28.579 30.300 -1.211 0.000 0.869 65 R HN 0.304 nan 8.270 nan 0.000 0.440 66 F N 0.360 120.088 119.950 -0.369 0.000 2.095 66 F HA -0.122 4.420 4.527 0.025 0.000 0.298 66 F C 1.577 177.480 175.800 0.172 0.000 1.104 66 F CA 1.419 59.373 58.000 -0.077 0.000 1.232 66 F CB -0.560 38.240 39.000 -0.332 0.000 0.987 66 F HN 0.074 nan 8.300 nan 0.000 0.475 67 L N -0.285 121.036 121.223 0.163 0.000 2.141 67 L HA -0.169 4.183 4.340 0.021 0.000 0.209 67 L C 2.416 179.271 176.870 -0.025 0.000 1.094 67 L CA 1.211 56.136 54.840 0.141 0.000 0.763 67 L CB -0.878 41.330 42.059 0.248 0.000 0.908 67 L HN 0.184 nan 8.230 nan 0.000 0.437 68 L N -0.970 120.209 121.223 -0.073 0.000 2.046 68 L HA -0.233 4.120 4.340 0.021 0.000 0.208 68 L C 2.134 178.941 176.870 -0.104 0.000 1.077 68 L CA 1.103 55.866 54.840 -0.130 0.000 0.747 68 L CB -0.458 41.455 42.059 -0.244 0.000 0.896 68 L HN 0.291 nan 8.230 nan 0.000 0.432 69 D N -0.497 119.875 120.400 -0.048 0.000 2.097 69 D HA -0.233 4.419 4.640 0.021 0.000 0.195 69 D C 1.869 178.188 176.300 0.030 0.000 0.989 69 D CA 1.238 55.291 54.000 0.089 0.000 0.827 69 D CB -0.232 40.767 40.800 0.333 0.000 0.966 69 D HN 0.185 nan 8.370 nan 0.000 0.456 70 F N 1.657 121.343 119.950 -0.440 0.000 2.134 70 F HA -0.118 4.426 4.527 0.028 0.000 0.299 70 F C 2.305 177.742 175.800 -0.604 0.000 1.097 70 F CA 1.457 58.841 58.000 -1.026 0.000 1.264 70 F CB -0.100 37.797 39.000 -1.839 0.000 1.001 70 F HN -0.086 nan 8.300 nan 0.000 0.479 71 E N -0.364 119.592 120.200 -0.406 0.000 2.077 71 E HA -0.253 4.109 4.350 0.021 0.000 0.193 71 E C 2.168 178.607 176.600 -0.267 0.000 0.989 71 E CA 1.354 57.555 56.400 -0.331 0.000 0.800 71 E CB -0.154 29.438 29.700 -0.181 0.000 0.746 71 E HN 0.581 nan 8.360 nan 0.000 0.452 72 Q N -0.256 119.436 119.800 -0.179 0.000 2.124 72 Q HA -0.133 4.219 4.340 0.021 0.000 0.202 72 Q C 2.149 178.074 176.000 -0.124 0.000 0.977 72 Q CA 1.251 56.992 55.803 -0.104 0.000 0.850 72 Q CB -0.088 28.626 28.738 -0.040 0.000 0.901 72 Q HN 0.322 nan 8.270 nan 0.000 0.429 73 A N 0.739 123.456 122.820 -0.171 0.000 1.898 73 A HA -0.140 4.193 4.320 0.021 0.000 0.216 73 A C 2.023 179.454 177.584 -0.254 0.000 1.181 73 A CA 0.968 52.917 52.037 -0.147 0.000 0.620 73 A CB -0.578 18.387 19.000 -0.058 0.000 0.819 73 A HN 0.288 nan 8.150 nan 0.000 0.442 74 L N -1.116 119.839 121.223 -0.448 0.000 2.093 74 L HA -0.218 4.135 4.340 0.021 0.000 0.208 74 L C 2.764 179.513 176.870 -0.200 0.000 1.085 74 L CA 1.407 56.012 54.840 -0.391 0.000 0.755 74 L CB -0.397 41.364 42.059 -0.498 0.000 0.904 74 L HN 0.476 nan 8.230 nan 0.000 0.435 75 Q N -0.805 118.898 119.800 -0.161 0.000 2.369 75 Q HA -0.131 4.222 4.340 0.021 0.000 0.206 75 Q C 2.288 178.250 176.000 -0.064 0.000 0.963 75 Q CA 1.355 57.105 55.803 -0.089 0.000 0.894 75 Q CB 0.088 28.786 28.738 -0.068 0.000 0.965 75 Q HN 0.540 nan 8.270 nan 0.000 0.475 76 S N -1.263 114.396 115.700 -0.069 0.000 2.489 76 S HA -0.027 4.455 4.470 0.021 0.000 0.228 76 S C 1.718 176.296 174.600 -0.036 0.000 0.995 76 S CA 0.552 58.727 58.200 -0.040 0.000 0.934 76 S CB 0.129 63.311 63.200 -0.029 0.000 0.771 76 S HN 0.123 nan 8.310 nan 0.000 0.522 77 V N 0.922 120.804 119.914 -0.054 0.000 2.672 77 V HA 0.236 4.369 4.120 0.021 0.000 0.242 77 V C 0.365 176.438 176.094 -0.036 0.000 1.059 77 V CA 1.103 63.379 62.300 -0.041 0.000 1.081 77 V CB -0.135 31.655 31.823 -0.054 0.000 0.752 77 V HN 0.532 nan 8.190 nan 0.000 0.472 78 D N -0.715 119.659 120.400 -0.044 0.000 2.323 78 D HA 0.132 4.784 4.640 0.021 0.000 0.242 78 D C 1.018 177.300 176.300 -0.030 0.000 1.347 78 D CA 0.529 54.511 54.000 -0.030 0.000 0.988 78 D CB 1.551 42.336 40.800 -0.025 0.000 1.314 78 D HN 0.163 nan 8.370 nan 0.000 0.564 79 S N 1.429 117.115 115.700 -0.024 0.000 2.488 79 S HA -0.199 4.284 4.470 0.021 0.000 0.246 79 S C 1.625 176.217 174.600 -0.014 0.000 0.992 79 S CA 1.385 59.573 58.200 -0.020 0.000 0.963 79 S CB -0.243 62.949 63.200 -0.014 0.000 0.754 79 S HN 0.363 nan 8.310 nan 0.000 0.519 80 S N 0.038 115.732 115.700 -0.010 0.000 2.528 80 S HA 0.238 4.720 4.470 0.021 0.000 0.219 80 S C 0.505 175.108 174.600 0.005 0.000 0.985 80 S CA -0.266 57.932 58.200 -0.003 0.000 0.914 80 S CB -0.362 62.836 63.200 -0.003 0.000 0.776 80 S HN 0.293 nan 8.310 nan 0.000 0.526 81 V N 3.227 123.147 119.914 0.009 0.000 2.649 81 V HA 0.533 4.666 4.120 0.021 0.000 0.292 81 V C 0.610 176.721 176.094 0.029 0.000 1.055 81 V CA 0.171 62.497 62.300 0.042 0.000 1.023 81 V CB 1.057 32.917 31.823 0.061 0.000 0.992 81 V HN 0.713 nan 8.190 nan 0.000 0.480 82 T N 2.134 116.719 114.554 0.052 0.000 2.883 82 T HA 0.619 4.981 4.350 0.021 0.000 0.296 82 T C -0.721 174.014 174.700 0.058 0.000 1.117 82 T CA -0.869 61.242 62.100 0.019 0.000 1.006 82 T CB 1.293 70.158 68.868 -0.006 0.000 1.191 82 T HN 0.319 nan 8.240 nan 0.000 0.508 83 L N 3.118 124.360 121.223 0.032 0.000 2.369 83 L HA 0.355 4.707 4.340 0.021 0.000 0.279 83 L C -1.871 175.031 176.870 0.054 0.000 1.108 83 L CA -1.776 53.122 54.840 0.097 0.000 0.852 83 L CB 0.811 42.937 42.059 0.111 0.000 1.169 83 L HN 0.542 nan 8.230 nan 0.000 0.452 84 P HA 0.244 nan 4.420 nan 0.000 0.280 84 P C -1.557 175.815 177.300 0.121 0.000 1.272 84 P CA -0.314 62.756 63.100 -0.050 0.000 0.819 84 P CB 0.951 32.531 31.700 -0.200 0.000 1.122 85 Y N -2.385 117.987 120.300 0.121 0.000 2.524 85 Y HA 0.705 5.265 4.550 0.016 0.000 0.344 85 Y C -1.326 174.663 175.900 0.148 0.000 1.012 85 Y CA -1.560 56.652 58.100 0.185 0.000 1.068 85 Y CB 0.987 39.603 38.460 0.259 0.000 1.249 85 Y HN 0.378 nan 8.280 nan 0.000 0.468 86 W N 4.831 126.218 121.300 0.145 0.000 2.318 86 W HA 0.370 5.040 4.660 0.018 0.000 0.315 86 W C -1.027 175.180 176.519 -0.521 0.000 1.033 86 W CA -1.569 55.712 57.345 -0.107 0.000 1.275 86 W CB 1.139 30.587 29.460 -0.020 0.000 1.250 86 W HN 0.701 nan 8.180 nan 0.000 0.421 87 D N 6.832 126.833 120.400 -0.664 0.000 2.483 87 D HA 0.009 4.661 4.640 0.021 0.000 0.220 87 D C 1.296 176.922 176.300 -1.124 0.000 1.173 87 D CA -0.353 52.699 54.000 -1.580 0.000 0.964 87 D CB 0.110 40.410 40.800 -0.833 0.000 1.046 87 D HN 0.672 nan 8.370 nan 0.000 0.517 88 W N 2.688 123.285 121.300 -1.172 0.000 2.721 88 W HA -0.092 4.580 4.660 0.020 0.000 0.245 88 W C 1.299 177.504 176.519 -0.523 0.000 1.276 88 W CA 0.388 57.079 57.345 -1.090 0.000 1.342 88 W CB -1.204 27.338 29.460 -1.531 0.000 1.135 88 W HN 0.370 nan 8.180 nan 0.000 0.654 89 S N 0.700 116.266 115.700 -0.224 0.000 2.446 89 S HA 0.223 4.706 4.470 0.021 0.000 0.225 89 S C 1.973 176.528 174.600 -0.075 0.000 1.016 89 S CA 0.771 58.950 58.200 -0.036 0.000 0.943 89 S CB -0.262 62.931 63.200 -0.012 0.000 0.786 89 S HN 0.141 nan 8.310 nan 0.000 0.508 90 A N 1.762 124.496 122.820 -0.143 0.000 1.909 90 A HA 0.248 4.581 4.320 0.021 0.000 0.209 90 A C 0.900 178.481 177.584 -0.004 0.000 1.247 90 A CA 0.470 52.466 52.037 -0.068 0.000 0.660 90 A CB -0.161 18.785 19.000 -0.090 0.000 0.910 90 A HN 0.485 nan 8.150 nan 0.000 0.465 91 D N 1.022 121.440 120.400 0.029 0.000 2.563 91 D HA 0.187 4.839 4.640 0.021 0.000 0.222 91 D C 0.414 176.870 176.300 0.261 0.000 1.145 91 D CA -0.067 54.034 54.000 0.169 0.000 1.001 91 D CB 0.271 41.217 40.800 0.243 0.000 1.049 91 D HN 0.547 nan 8.370 nan 0.000 0.515 92 R N -0.596 119.990 120.500 0.143 0.000 2.393 92 R HA 0.067 4.419 4.340 0.021 0.000 0.244 92 R C 0.724 177.116 176.300 0.154 0.000 0.920 92 R CA -0.195 55.943 56.100 0.063 0.000 1.076 92 R CB -0.066 30.218 30.300 -0.027 0.000 1.119 92 R HN 0.103 nan 8.270 nan 0.000 0.524 93 T N -2.449 112.273 114.554 0.279 0.000 2.940 93 T HA 0.248 4.610 4.350 0.021 0.000 0.288 93 T C 1.313 176.289 174.700 0.460 0.000 1.033 93 T CA -0.512 61.790 62.100 0.336 0.000 1.033 93 T CB 2.057 71.056 68.868 0.219 0.000 1.079 93 T HN -0.011 nan 8.240 nan 0.000 0.496 94 V N -0.085 120.046 119.914 0.361 0.000 3.026 94 V HA -0.036 4.097 4.120 0.021 0.000 0.265 94 V C 1.913 178.152 176.094 0.242 0.000 1.121 94 V CA 1.475 63.883 62.300 0.181 0.000 1.142 94 V CB -1.395 30.414 31.823 -0.024 0.000 0.730 94 V HN 0.956 nan 8.190 nan 0.000 0.503 95 R N 0.841 121.495 120.500 0.256 0.000 2.427 95 R HA 0.558 4.911 4.340 0.021 0.000 0.262 95 R C 0.681 177.120 176.300 0.231 0.000 0.943 95 R CA 0.401 56.628 56.100 0.212 0.000 1.081 95 R CB -0.250 30.133 30.300 0.138 0.000 1.166 95 R HN 0.486 nan 8.270 nan 0.000 0.534 96 A N 1.446 124.461 122.820 0.326 0.000 2.483 96 A HA 0.134 4.466 4.320 0.021 0.000 0.238 96 A C 1.355 179.008 177.584 0.116 0.000 1.070 96 A CA 0.214 52.373 52.037 0.204 0.000 0.770 96 A CB 0.559 19.682 19.000 0.205 0.000 1.008 96 A HN 0.546 nan 8.150 nan 0.000 0.497 97 S N 1.745 117.478 115.700 0.056 0.000 2.440 97 S HA -0.213 4.270 4.470 0.021 0.000 0.238 97 S C 1.646 176.260 174.600 0.023 0.000 1.010 97 S CA 1.404 59.638 58.200 0.056 0.000 0.972 97 S CB -0.674 62.556 63.200 0.050 0.000 0.774 97 S HN 0.969 nan 8.310 nan 0.000 0.501 98 L N 0.423 121.529 121.223 -0.194 0.000 2.079 98 L HA 0.080 4.432 4.340 0.021 0.000 0.210 98 L C 1.594 178.064 176.870 -0.668 0.000 1.081 98 L CA 1.407 55.886 54.840 -0.603 0.000 0.752 98 L CB -0.765 40.585 42.059 -1.182 0.000 0.896 98 L HN 0.489 nan 8.230 nan 0.000 0.433 99 W N 0.021 121.246 121.300 -0.124 0.000 3.400 99 W HA 0.519 5.193 4.660 0.023 0.000 0.347 99 W C 0.988 177.504 176.519 -0.005 0.000 1.218 99 W CA -0.338 56.956 57.345 -0.086 0.000 1.837 99 W CB -0.557 28.869 29.460 -0.056 0.000 1.067 99 W HN 0.130 nan 8.180 nan 0.000 0.701 100 A N 1.245 124.174 122.820 0.183 0.000 2.304 100 A HA 0.273 4.606 4.320 0.021 0.000 0.271 100 A C -1.308 176.368 177.584 0.153 0.000 1.091 100 A CA -1.052 51.080 52.037 0.157 0.000 0.812 100 A CB 0.292 19.370 19.000 0.129 0.000 1.056 100 A HN -0.034 nan 8.150 nan 0.000 0.489 101 P HA -0.114 nan 4.420 nan 0.000 0.225 101 P C 0.494 177.841 177.300 0.079 0.000 1.148 101 P CA 1.437 64.589 63.100 0.086 0.000 0.779 101 P CB 0.081 31.814 31.700 0.055 0.000 0.780 102 D N -2.637 117.819 120.400 0.094 0.000 2.328 102 D HA -0.024 4.628 4.640 0.021 0.000 0.221 102 D C 0.836 177.226 176.300 0.150 0.000 1.072 102 D CA 0.075 54.119 54.000 0.073 0.000 0.850 102 D CB -0.193 40.625 40.800 0.030 0.000 0.922 102 D HN 0.075 nan 8.370 nan 0.000 0.516 103 F N 0.396 120.361 119.950 0.024 0.000 1.981 103 F HA 0.341 4.879 4.527 0.018 0.000 0.215 103 F C 1.199 177.095 175.800 0.160 0.000 1.260 103 F CA -0.333 57.702 58.000 0.059 0.000 1.284 103 F CB -0.315 38.672 39.000 -0.020 0.000 1.898 103 F HN -0.239 nan 8.300 nan 0.000 0.175 104 L N 0.422 121.725 121.223 0.133 0.000 2.554 104 L HA 0.388 4.741 4.340 0.021 0.000 0.225 104 L C 0.636 177.654 176.870 0.246 0.000 1.104 104 L CA 0.590 55.495 54.840 0.109 0.000 0.866 104 L CB -0.512 41.334 42.059 -0.355 0.000 1.047 104 L HN 0.572 nan 8.230 nan 0.000 0.468 105 G N -0.256 108.675 108.800 0.219 0.000 2.746 105 G HA2 -0.073 3.899 3.960 0.021 0.000 0.685 105 G HA3 -0.073 3.899 3.960 0.021 0.000 0.685 105 G C 0.030 175.098 174.900 0.279 0.000 1.350 105 G CA -0.584 44.641 45.100 0.208 0.000 0.837 105 G HN 0.327 nan 8.290 nan 0.000 0.564 106 G N -1.188 107.712 108.800 0.167 0.000 2.714 106 G HA2 0.730 4.702 3.960 0.021 0.000 0.197 106 G HA3 0.730 4.702 3.960 0.021 0.000 0.197 106 G C 0.654 175.492 174.900 -0.104 0.000 1.449 106 G CA 0.928 46.074 45.100 0.076 0.000 1.065 106 G HN 1.397 nan 8.290 nan 0.000 0.575 107 T N -1.202 113.224 114.554 -0.214 0.000 2.816 107 T HA 0.520 4.883 4.350 0.021 0.000 0.282 107 T C 0.828 175.447 174.700 -0.134 0.000 0.993 107 T CA 0.295 62.233 62.100 -0.270 0.000 0.994 107 T CB 0.480 69.150 68.868 -0.331 0.000 1.025 107 T HN 0.657 nan 8.240 nan 0.000 0.529 108 G N 1.000 109.727 108.800 -0.120 0.000 2.537 108 G HA2 0.503 4.475 3.960 0.021 0.000 0.273 108 G HA3 0.503 4.475 3.960 0.021 0.000 0.273 108 G C -0.329 174.540 174.900 -0.052 0.000 1.189 108 G CA -0.852 44.220 45.100 -0.047 0.000 0.881 108 G HN 0.958 nan 8.290 nan 0.000 0.535 109 R N -0.448 120.037 120.500 -0.025 0.000 2.582 109 R HA 0.319 4.672 4.340 0.021 0.000 0.271 109 R C 1.439 177.724 176.300 -0.026 0.000 1.078 109 R CA 0.192 56.274 56.100 -0.030 0.000 1.127 109 R CB 0.710 30.994 30.300 -0.027 0.000 1.038 109 R HN 0.433 nan 8.270 nan 0.000 0.500 110 S N 1.378 117.059 115.700 -0.032 0.000 2.359 110 S HA -0.294 4.188 4.470 0.021 0.000 0.223 110 S C 1.946 176.539 174.600 -0.013 0.000 1.039 110 S CA 1.740 59.923 58.200 -0.029 0.000 1.042 110 S CB -1.271 61.911 63.200 -0.030 0.000 0.915 110 S HN 0.890 nan 8.310 nan 0.000 0.439 111 T N 2.233 116.782 114.554 -0.008 0.000 2.565 111 T HA -0.250 4.112 4.350 0.021 0.000 0.265 111 T C 1.224 175.939 174.700 0.025 0.000 1.082 111 T CA 1.870 63.971 62.100 0.002 0.000 1.173 111 T CB -0.904 67.961 68.868 -0.005 0.000 0.864 111 T HN 0.709 nan 8.240 nan 0.000 0.425 112 D N -0.292 120.135 120.400 0.045 0.000 2.527 112 D HA 0.328 4.980 4.640 0.021 0.000 0.224 112 D C 1.362 177.757 176.300 0.159 0.000 1.217 112 D CA 0.231 54.300 54.000 0.116 0.000 0.819 112 D CB -0.469 40.438 40.800 0.179 0.000 1.061 112 D HN 0.749 nan 8.370 nan 0.000 0.515 113 G N 1.465 110.315 108.800 0.083 0.000 2.168 113 G HA2 -0.391 3.582 3.960 0.021 0.000 0.257 113 G HA3 -0.391 3.582 3.960 0.021 0.000 0.257 113 G C 0.248 175.228 174.900 0.133 0.000 0.997 113 G CA 0.188 45.328 45.100 0.067 0.000 0.708 113 G HN 0.598 nan 8.290 nan 0.000 0.520 114 R N 0.277 120.878 120.500 0.168 0.000 2.370 114 R HA 0.393 4.745 4.340 0.021 0.000 0.309 114 R C 0.510 176.864 176.300 0.090 0.000 1.059 114 R CA -0.457 55.756 56.100 0.189 0.000 0.981 114 R CB 0.452 30.693 30.300 -0.098 0.000 0.972 114 R HN 0.056 nan 8.270 nan 0.000 0.437 115 V N 7.220 127.211 119.914 0.128 0.000 2.529 115 V HA -0.035 4.098 4.120 0.021 0.000 0.292 115 V C 1.168 177.302 176.094 0.067 0.000 1.028 115 V CA 0.381 62.731 62.300 0.083 0.000 1.074 115 V CB 1.293 33.185 31.823 0.115 0.000 0.958 115 V HN 0.868 nan 8.190 nan 0.000 0.481 116 M N 3.270 122.891 119.600 0.036 0.000 2.371 116 M HA 0.258 4.750 4.480 0.021 0.000 0.246 116 M C 0.196 176.514 176.300 0.030 0.000 1.103 116 M CA 0.087 55.400 55.300 0.022 0.000 1.010 116 M CB -0.490 32.110 32.600 0.000 0.000 1.457 116 M HN 0.861 nan 8.290 nan 0.000 0.486 117 D N -0.835 119.592 120.400 0.045 0.000 2.636 117 D HA 0.643 5.295 4.640 0.021 0.000 0.275 117 D C 0.271 176.605 176.300 0.058 0.000 1.130 117 D CA -0.139 53.887 54.000 0.043 0.000 1.031 117 D CB 1.053 41.877 40.800 0.042 0.000 1.451 117 D HN 0.142 nan 8.370 nan 0.000 0.505 118 G N -0.534 108.290 108.800 0.040 0.000 2.795 118 G HA2 -0.095 3.878 3.960 0.021 0.000 0.664 118 G HA3 -0.095 3.878 3.960 0.021 0.000 0.664 118 G C -2.208 172.646 174.900 -0.076 0.000 1.381 118 G CA -0.259 44.857 45.100 0.028 0.000 0.853 118 G HN 0.550 nan 8.290 nan 0.000 0.545 119 P HA 0.144 nan 4.420 nan 0.000 0.233 119 P C 1.085 178.003 177.300 -0.637 0.000 1.167 119 P CA 1.078 63.867 63.100 -0.517 0.000 0.770 119 P CB -0.048 31.182 31.700 -0.783 0.000 0.837 120 F N -0.819 119.053 119.950 -0.130 0.000 2.664 120 F HA 0.411 4.949 4.527 0.018 0.000 0.303 120 F C 1.368 177.168 175.800 -0.000 0.000 1.092 120 F CA -0.769 57.093 58.000 -0.231 0.000 1.305 120 F CB -0.498 38.074 39.000 -0.714 0.000 1.054 120 F HN -0.193 nan 8.300 nan 0.000 0.565 121 A N 0.707 123.613 122.820 0.144 0.000 2.483 121 A HA 0.489 4.822 4.320 0.021 0.000 0.238 121 A C 1.648 179.344 177.584 0.187 0.000 1.070 121 A CA 0.417 52.546 52.037 0.153 0.000 0.770 121 A CB 0.284 19.334 19.000 0.084 0.000 1.008 121 A HN 0.403 nan 8.150 nan 0.000 0.497 122 A N 1.679 124.620 122.820 0.203 0.000 1.940 122 A HA -0.092 4.240 4.320 0.021 0.000 0.219 122 A C 2.348 180.005 177.584 0.122 0.000 1.176 122 A CA 2.289 54.446 52.037 0.201 0.000 0.631 122 A CB -1.137 17.989 19.000 0.211 0.000 0.814 122 A HN 1.788 nan 8.150 nan 0.000 0.446 123 S N -0.005 115.739 115.700 0.074 0.000 2.465 123 S HA -0.174 4.308 4.470 0.021 0.000 0.241 123 S C 1.736 176.363 174.600 0.046 0.000 1.000 123 S CA 1.884 60.109 58.200 0.042 0.000 0.964 123 S CB -1.324 61.887 63.200 0.018 0.000 0.763 123 S HN 0.841 nan 8.310 nan 0.000 0.512 124 T N -2.537 112.054 114.554 0.061 0.000 3.023 124 T HA 0.364 4.727 4.350 0.021 0.000 0.266 124 T C 1.792 176.528 174.700 0.060 0.000 1.093 124 T CA 0.869 62.997 62.100 0.046 0.000 1.129 124 T CB -0.860 68.026 68.868 0.032 0.000 0.899 124 T HN 1.259 nan 8.240 nan 0.000 0.491 125 G N 1.680 110.531 108.800 0.085 0.000 2.148 125 G HA2 -0.269 3.704 3.960 0.021 0.000 0.254 125 G HA3 -0.269 3.704 3.960 0.021 0.000 0.254 125 G C 0.699 175.657 174.900 0.097 0.000 0.981 125 G CA 0.318 45.467 45.100 0.081 0.000 0.670 125 G HN 0.556 nan 8.290 nan 0.000 0.528 126 N N -1.010 117.773 118.700 0.139 0.000 2.205 126 N HA 0.133 4.885 4.740 0.021 0.000 0.201 126 N C 0.137 175.848 175.510 0.335 0.000 1.128 126 N CA 0.127 53.283 53.050 0.176 0.000 0.867 126 N CB 0.246 38.810 38.487 0.129 0.000 0.996 126 N HN 0.640 nan 8.380 nan 0.000 0.503 127 W N 3.932 125.278 121.300 0.077 0.000 1.890 127 W HA 0.295 4.965 4.660 0.017 0.000 0.293 127 W C -2.889 173.689 176.519 0.098 0.000 0.895 127 W CA -1.247 56.163 57.345 0.108 0.000 1.968 127 W CB 1.310 30.893 29.460 0.206 0.000 2.198 127 W HN -0.156 nan 8.180 nan 0.000 0.401 128 P HA 0.140 nan 4.420 nan 0.000 0.276 128 P C -0.172 177.022 177.300 -0.176 0.000 1.230 128 P CA 0.068 63.131 63.100 -0.062 0.000 0.776 128 P CB 1.690 33.364 31.700 -0.043 0.000 0.888 129 I N 4.250 124.782 120.570 -0.064 0.000 2.281 129 I HA 0.098 4.281 4.170 0.021 0.000 0.293 129 I C 1.278 177.369 176.117 -0.044 0.000 1.085 129 I CA -0.011 61.248 61.300 -0.068 0.000 1.257 129 I CB -0.162 37.834 38.000 -0.007 0.000 1.430 129 I HN 0.326 nan 8.210 nan 0.000 0.489 130 N N 4.471 123.140 118.700 -0.052 0.000 2.420 130 N HA 0.023 4.776 4.740 0.021 0.000 0.185 130 N C 0.514 176.025 175.510 0.002 0.000 1.033 130 N CA 0.612 53.651 53.050 -0.019 0.000 0.879 130 N CB 0.322 38.797 38.487 -0.020 0.000 1.071 130 N HN 0.281 nan 8.380 nan 0.000 0.437 131 V N 4.476 124.401 119.914 0.019 0.000 2.397 131 V HA 0.206 4.338 4.120 0.021 0.000 0.262 131 V C 0.516 176.629 176.094 0.032 0.000 1.047 131 V CA -0.071 62.250 62.300 0.036 0.000 1.003 131 V CB -0.515 31.348 31.823 0.067 0.000 1.037 131 V HN 0.348 nan 8.190 nan 0.000 0.480 132 R N 3.319 123.831 120.500 0.019 0.000 2.766 132 R HA 0.711 5.063 4.340 0.021 0.000 0.270 132 R C -1.155 175.147 176.300 0.004 0.000 1.035 132 R CA -0.788 55.319 56.100 0.011 0.000 0.911 132 R CB 1.743 32.039 30.300 -0.007 0.000 1.243 132 R HN 0.082 nan 8.270 nan 0.000 0.460 133 V N -1.058 118.856 119.914 -0.001 0.000 3.058 133 V HA 0.046 4.179 4.120 0.021 0.000 0.233 133 V C 0.185 176.271 176.094 -0.014 0.000 1.255 133 V CA 0.931 63.228 62.300 -0.005 0.000 1.267 133 V CB 0.159 31.981 31.823 -0.002 0.000 1.049 133 V HN 0.843 nan 8.190 nan 0.000 0.486 134 D N 1.523 121.910 120.400 -0.021 0.000 2.359 134 D HA 0.014 4.666 4.640 0.021 0.000 0.250 134 D C 1.622 177.893 176.300 -0.048 0.000 1.264 134 D CA 0.914 54.893 54.000 -0.036 0.000 0.911 134 D CB 1.502 42.273 40.800 -0.048 0.000 1.056 134 D HN 0.290 nan 8.370 nan 0.000 0.499 135 S N 4.405 120.085 115.700 -0.033 0.000 2.448 135 S HA -0.267 4.215 4.470 0.021 0.000 0.247 135 S C 0.914 175.488 174.600 -0.043 0.000 1.033 135 S CA 0.731 58.914 58.200 -0.027 0.000 1.003 135 S CB -0.195 62.999 63.200 -0.010 0.000 0.786 135 S HN 0.537 nan 8.310 nan 0.000 0.495 136 R N 1.240 121.683 120.500 -0.095 0.000 2.679 136 R HA 0.174 4.527 4.340 0.021 0.000 0.268 136 R C 1.350 177.533 176.300 -0.195 0.000 1.044 136 R CA 0.829 56.824 56.100 -0.175 0.000 1.105 136 R CB 0.201 30.248 30.300 -0.422 0.000 0.989 136 R HN 0.547 nan 8.270 nan 0.000 0.447 137 T N -1.334 113.169 114.554 -0.084 0.000 3.134 137 T HA 0.130 4.492 4.350 0.021 0.000 0.260 137 T C -0.115 174.637 174.700 0.087 0.000 1.027 137 T CA -0.455 61.646 62.100 0.001 0.000 0.913 137 T CB -0.178 68.728 68.868 0.065 0.000 1.046 137 T HN 0.551 nan 8.240 nan 0.000 0.553 138 Y N -0.121 120.225 120.300 0.077 0.000 2.487 138 Y HA 0.775 5.337 4.550 0.020 0.000 0.337 138 Y C -0.130 175.855 175.900 0.141 0.000 1.076 138 Y CA -2.595 55.572 58.100 0.112 0.000 1.115 138 Y CB 0.566 39.081 38.460 0.090 0.000 1.235 138 Y HN -0.048 nan 8.280 nan 0.000 0.468 139 L N 3.541 124.979 121.223 0.358 0.000 2.455 139 L HA 0.348 4.700 4.340 0.021 0.000 0.272 139 L C -0.557 176.463 176.870 0.249 0.000 1.174 139 L CA 0.103 55.118 54.840 0.293 0.000 0.869 139 L CB 0.102 42.373 42.059 0.354 0.000 1.130 139 L HN 0.808 nan 8.230 nan 0.000 0.474 140 R N 4.981 125.566 120.500 0.141 0.000 2.750 140 R HA 0.760 5.112 4.340 0.021 0.000 0.281 140 R C -0.910 175.420 176.300 0.050 0.000 0.972 140 R CA -0.916 55.249 56.100 0.109 0.000 0.912 140 R CB 2.044 32.369 30.300 0.041 0.000 1.187 140 R HN 0.640 nan 8.270 nan 0.000 0.464 141 R N -0.004 120.497 120.500 0.002 0.000 2.680 141 R HA 0.355 4.707 4.340 0.021 0.000 0.269 141 R C -1.242 174.969 176.300 -0.148 0.000 1.026 141 R CA -0.665 55.384 56.100 -0.086 0.000 0.889 141 R CB 2.452 32.669 30.300 -0.139 0.000 1.241 141 R HN 0.497 nan 8.270 nan 0.000 0.463 142 S N 2.523 118.085 115.700 -0.230 0.000 2.440 142 S HA 0.281 4.764 4.470 0.021 0.000 0.142 142 S C -0.687 173.635 174.600 -0.464 0.000 1.578 142 S CA -0.578 57.457 58.200 -0.274 0.000 1.260 142 S CB 0.111 63.200 63.200 -0.184 0.000 1.407 142 S HN 0.428 nan 8.310 nan 0.000 0.392 143 L N 2.553 123.381 121.223 -0.658 0.000 2.628 143 L HA 0.193 4.545 4.340 0.021 0.000 0.274 143 L C 1.585 177.730 176.870 -1.208 0.000 1.209 143 L CA 0.871 55.006 54.840 -1.174 0.000 0.930 143 L CB -0.285 41.026 42.059 -1.246 0.000 1.183 143 L HN 0.826 nan 8.230 nan 0.000 0.492 144 G N 2.826 110.568 108.800 -1.764 0.000 2.203 144 G HA2 -0.272 3.700 3.960 0.021 0.000 0.263 144 G HA3 -0.272 3.700 3.960 0.021 0.000 0.263 144 G C 0.861 175.509 174.900 -0.420 0.000 1.012 144 G CA 0.362 44.840 45.100 -1.038 0.000 0.749 144 G HN 0.948 nan 8.290 nan 0.000 0.512 145 G N -0.745 107.821 108.800 -0.389 0.000 2.441 145 G HA2 0.217 4.189 3.960 0.021 0.000 0.212 145 G HA3 0.217 4.189 3.960 0.021 0.000 0.212 145 G C 1.642 176.464 174.900 -0.130 0.000 1.164 145 G CA 1.537 46.508 45.100 -0.214 0.000 0.811 145 G HN 0.628 nan 8.290 nan 0.000 0.535 146 S N -1.140 114.488 115.700 -0.120 0.000 2.524 146 S HA 0.382 4.864 4.470 0.021 0.000 0.216 146 S C -0.137 174.450 174.600 -0.023 0.000 0.987 146 S CA -0.039 58.126 58.200 -0.059 0.000 0.909 146 S CB 0.559 63.730 63.200 -0.049 0.000 0.781 146 S HN 0.130 nan 8.310 nan 0.000 0.521 147 V N 0.347 120.261 119.914 -0.001 0.000 2.817 147 V HA 0.632 4.765 4.120 0.021 0.000 0.303 147 V C 0.431 176.608 176.094 0.139 0.000 1.151 147 V CA -0.424 61.915 62.300 0.065 0.000 0.929 147 V CB 1.532 33.408 31.823 0.089 0.000 1.030 147 V HN 0.116 nan 8.190 nan 0.000 0.427 148 A N 5.070 127.957 122.820 0.112 0.000 1.858 148 A HA 0.121 4.453 4.320 0.021 0.000 0.216 148 A C 0.767 178.495 177.584 0.240 0.000 1.190 148 A CA 1.301 53.421 52.037 0.138 0.000 0.617 148 A CB -0.099 18.948 19.000 0.078 0.000 0.827 148 A HN 0.797 nan 8.150 nan 0.000 0.443 149 E N -1.212 119.086 120.200 0.163 0.000 2.312 149 E HA 0.590 4.953 4.350 0.021 0.000 0.267 149 E C -1.263 175.269 176.600 -0.113 0.000 0.894 149 E CA -0.665 55.777 56.400 0.070 0.000 0.773 149 E CB 1.570 31.285 29.700 0.025 0.000 1.241 149 E HN 0.295 nan 8.360 nan 0.000 0.432 150 L N 2.025 123.034 121.223 -0.356 0.000 2.421 150 L HA 0.325 4.677 4.340 0.021 0.000 0.263 150 L C -2.084 174.641 176.870 -0.242 0.000 1.122 150 L CA -1.819 52.714 54.840 -0.512 0.000 0.804 150 L CB 0.456 42.056 42.059 -0.764 0.000 1.150 150 L HN 0.154 nan 8.230 nan 0.000 0.457 151 P HA 0.040 nan 4.420 nan 0.000 0.267 151 P C -0.720 176.625 177.300 0.076 0.000 1.200 151 P CA -0.222 62.860 63.100 -0.030 0.000 0.772 151 P CB 0.405 32.114 31.700 0.015 0.000 0.855 152 T N -0.902 113.692 114.554 0.067 0.000 2.936 152 T HA 0.390 4.752 4.350 0.021 0.000 0.282 152 T C 1.168 175.919 174.700 0.085 0.000 1.003 152 T CA -0.641 61.495 62.100 0.060 0.000 1.005 152 T CB 1.285 70.174 68.868 0.035 0.000 1.097 152 T HN 0.113 nan 8.240 nan 0.000 0.532 153 R N 0.847 121.381 120.500 0.056 0.000 2.091 153 R HA 0.013 4.365 4.340 0.021 0.000 0.238 153 R C 2.532 178.868 176.300 0.059 0.000 1.136 153 R CA 2.063 58.195 56.100 0.053 0.000 0.959 153 R CB -1.381 28.936 30.300 0.028 0.000 0.856 153 R HN 0.841 nan 8.270 nan 0.000 0.437 154 A N 0.487 123.336 122.820 0.049 0.000 1.892 154 A HA -0.230 4.102 4.320 0.021 0.000 0.218 154 A C 2.040 179.660 177.584 0.060 0.000 1.188 154 A CA 1.962 54.027 52.037 0.047 0.000 0.631 154 A CB -0.610 18.412 19.000 0.037 0.000 0.822 154 A HN 0.557 nan 8.150 nan 0.000 0.447 155 E N -0.609 119.632 120.200 0.068 0.000 2.110 155 E HA -0.105 4.257 4.350 0.021 0.000 0.193 155 E C 1.955 178.621 176.600 0.110 0.000 0.988 155 E CA 1.197 57.644 56.400 0.079 0.000 0.804 155 E CB -0.219 29.523 29.700 0.070 0.000 0.745 155 E HN 0.403 nan 8.360 nan 0.000 0.458 156 V N 1.682 121.677 119.914 0.135 0.000 2.427 156 V HA -0.215 3.917 4.120 0.021 0.000 0.248 156 V C 2.144 178.321 176.094 0.139 0.000 1.051 156 V CA 1.532 63.929 62.300 0.162 0.000 1.048 156 V CB -0.387 31.528 31.823 0.153 0.000 0.666 156 V HN 0.209 nan 8.190 nan 0.000 0.456 157 E N 0.912 121.174 120.200 0.103 0.000 2.077 157 E HA -0.172 4.190 4.350 0.021 0.000 0.193 157 E C 2.515 179.177 176.600 0.103 0.000 0.989 157 E CA 1.748 58.201 56.400 0.090 0.000 0.800 157 E CB -0.454 29.282 29.700 0.059 0.000 0.746 157 E HN 0.779 nan 8.360 nan 0.000 0.452 158 S N 0.377 116.132 115.700 0.092 0.000 2.402 158 S HA -0.087 4.395 4.470 0.021 0.000 0.229 158 S C 2.254 176.916 174.600 0.102 0.000 1.021 158 S CA 1.099 59.347 58.200 0.080 0.000 0.974 158 S CB -0.513 62.722 63.200 0.059 0.000 0.800 158 S HN 0.039 nan 8.310 nan 0.000 0.484 159 V N 1.803 121.805 119.914 0.147 0.000 2.488 159 V HA 0.045 4.177 4.120 0.021 0.000 0.246 159 V C 2.394 178.719 176.094 0.385 0.000 1.046 159 V CA 1.209 63.635 62.300 0.209 0.000 1.053 159 V CB -0.749 31.203 31.823 0.215 0.000 0.679 159 V HN 0.434 nan 8.190 nan 0.000 0.458 160 L N 0.175 121.609 121.223 0.352 0.000 2.275 160 L HA -0.078 4.275 4.340 0.021 0.000 0.215 160 L C 2.591 179.704 176.870 0.406 0.000 1.119 160 L CA 1.128 56.204 54.840 0.393 0.000 0.790 160 L CB -0.568 41.637 42.059 0.243 0.000 0.919 160 L HN 0.365 nan 8.230 nan 0.000 0.443 161 A N 0.165 123.154 122.820 0.282 0.000 2.015 161 A HA -0.019 4.314 4.320 0.021 0.000 0.219 161 A C 1.244 178.986 177.584 0.264 0.000 1.163 161 A CA 0.275 52.469 52.037 0.261 0.000 0.646 161 A CB -0.538 18.543 19.000 0.135 0.000 0.806 161 A HN 0.299 nan 8.150 nan 0.000 0.448 162 I N 1.736 122.415 120.570 0.181 0.000 2.742 162 I HA -0.058 4.124 4.170 0.021 0.000 0.287 162 I C 1.212 177.285 176.117 -0.074 0.000 1.186 162 I CA -0.027 61.324 61.300 0.085 0.000 1.417 162 I CB 0.662 38.718 38.000 0.094 0.000 1.377 162 I HN 0.237 nan 8.210 nan 0.000 0.556 163 S N 4.618 120.237 115.700 -0.137 0.000 2.387 163 S HA 0.012 4.494 4.470 0.021 0.000 0.226 163 S C 1.110 175.789 174.600 0.132 0.000 1.026 163 S CA 0.288 58.336 58.200 -0.254 0.000 0.972 163 S CB -0.046 63.154 63.200 0.001 0.000 0.814 163 S HN 0.778 nan 8.310 nan 0.000 0.477 164 A N 1.360 124.287 122.820 0.179 0.000 2.451 164 A HA 0.426 4.759 4.320 0.021 0.000 0.266 164 A C 0.656 178.417 177.584 0.294 0.000 1.119 164 A CA -0.507 51.677 52.037 0.244 0.000 0.786 164 A CB -0.280 18.808 19.000 0.147 0.000 1.061 164 A HN 0.415 nan 8.150 nan 0.000 0.503 165 Y N 2.283 122.732 120.300 0.249 0.000 2.097 165 Y HA -0.127 4.435 4.550 0.020 0.000 0.282 165 Y C 0.701 176.589 175.900 -0.020 0.000 1.152 165 Y CA 2.547 60.639 58.100 -0.013 0.000 1.136 165 Y CB 0.304 38.767 38.460 0.005 0.000 0.975 165 Y HN 0.681 nan 8.280 nan 0.000 0.498 166 D N -1.321 119.120 120.400 0.068 0.000 2.615 166 D HA 0.450 5.102 4.640 0.021 0.000 0.267 166 D C -1.835 174.572 176.300 0.178 0.000 1.236 166 D CA -0.474 53.551 54.000 0.043 0.000 0.839 166 D CB 1.647 42.511 40.800 0.107 0.000 1.380 166 D HN 0.118 nan 8.370 nan 0.000 0.433 167 L N 1.261 122.495 121.223 0.018 0.000 2.434 167 L HA 0.458 4.811 4.340 0.021 0.000 0.260 167 L C -2.382 174.071 176.870 -0.694 0.000 0.983 167 L CA -1.906 52.807 54.840 -0.211 0.000 0.820 167 L CB 2.700 44.697 42.059 -0.105 0.000 1.361 167 L HN 0.172 nan 8.230 nan 0.000 0.410 168 P HA 0.038 nan 4.420 nan 0.000 0.268 168 P C -2.198 174.840 177.300 -0.437 0.000 1.208 168 P CA -0.761 61.768 63.100 -0.951 0.000 0.777 168 P CB -0.036 31.352 31.700 -0.520 0.000 0.875 169 P HA 0.011 nan 4.420 nan 0.000 0.258 169 P C -0.641 176.587 177.300 -0.120 0.000 1.403 169 P CA -0.217 62.752 63.100 -0.219 0.000 0.826 169 P CB -0.653 30.980 31.700 -0.112 0.000 1.414 170 Y N -0.063 120.211 120.300 -0.042 0.000 3.001 170 Y HA -0.307 4.256 4.550 0.022 0.000 0.199 170 Y C 0.835 176.693 175.900 -0.069 0.000 1.320 170 Y CA 0.464 58.534 58.100 -0.050 0.000 0.974 170 Y CB -2.391 36.055 38.460 -0.023 0.000 1.291 170 Y HN 0.419 nan 8.280 nan 0.000 0.465 171 N N -2.419 116.278 118.700 -0.005 0.000 3.522 171 N HA 0.336 5.088 4.740 0.021 0.000 0.328 171 N C 0.666 176.082 175.510 -0.156 0.000 1.623 171 N CA -0.377 52.623 53.050 -0.083 0.000 0.812 171 N CB -0.109 38.313 38.487 -0.109 0.000 2.008 171 N HN -0.073 nan 8.380 nan 0.000 0.601 172 S N -2.086 113.433 115.700 -0.302 0.000 2.507 172 S HA 0.047 4.530 4.470 0.021 0.000 0.235 172 S C 1.358 175.840 174.600 -0.197 0.000 0.988 172 S CA 0.741 58.700 58.200 -0.401 0.000 0.944 172 S CB -0.789 61.840 63.200 -0.952 0.000 0.762 172 S HN 0.808 nan 8.310 nan 0.000 0.526 173 A N 0.841 123.559 122.820 -0.169 0.000 2.195 173 A HA 0.472 4.804 4.320 0.021 0.000 0.210 173 A C 1.171 178.690 177.584 -0.107 0.000 1.165 173 A CA -0.192 51.771 52.037 -0.123 0.000 0.806 173 A CB -0.262 18.668 19.000 -0.116 0.000 0.847 173 A HN 0.428 nan 8.150 nan 0.000 0.482 174 S N 1.322 116.954 115.700 -0.113 0.000 2.563 174 S HA 0.194 4.676 4.470 0.021 0.000 0.284 174 S C 0.325 174.877 174.600 -0.079 0.000 1.331 174 S CA -0.093 58.045 58.200 -0.104 0.000 1.047 174 S CB 0.507 63.647 63.200 -0.100 0.000 0.859 174 S HN 0.512 nan 8.310 nan 0.000 0.514 175 E N 0.239 120.425 120.200 -0.023 0.000 2.504 175 E HA 0.712 5.075 4.350 0.021 0.000 0.253 175 E C 0.595 177.268 176.600 0.122 0.000 1.151 175 E CA -0.036 56.432 56.400 0.113 0.000 0.972 175 E CB 1.149 30.912 29.700 0.105 0.000 1.247 175 E HN 0.905 nan 8.360 nan 0.000 0.519 176 G N -0.196 108.726 108.800 0.204 0.000 2.612 176 G HA2 -0.254 3.718 3.960 0.021 0.000 0.686 176 G HA3 -0.254 3.718 3.960 0.021 0.000 0.686 176 G C 0.077 175.060 174.900 0.138 0.000 1.274 176 G CA -0.216 44.949 45.100 0.107 0.000 0.849 176 G HN 0.397 nan 8.290 nan 0.000 0.595 177 F N 1.314 121.168 119.950 -0.161 0.000 2.046 177 F HA -0.080 4.459 4.527 0.019 0.000 0.297 177 F C 2.749 178.342 175.800 -0.345 0.000 1.123 177 F CA 2.710 60.538 58.000 -0.288 0.000 1.199 177 F CB -0.158 38.473 39.000 -0.616 0.000 0.972 177 F HN 0.605 nan 8.300 nan 0.000 0.474 178 R N 0.869 120.864 120.500 -0.842 0.000 2.112 178 R HA -0.284 4.068 4.340 0.021 0.000 0.242 178 R C 2.039 178.006 176.300 -0.555 0.000 1.137 178 R CA 2.245 57.810 56.100 -0.891 0.000 0.944 178 R CB -1.509 28.291 30.300 -0.833 0.000 0.857 178 R HN 0.400 nan 8.270 nan 0.000 0.435 179 N N -0.320 118.176 118.700 -0.339 0.000 2.309 179 N HA -0.117 4.635 4.740 0.021 0.000 0.182 179 N C 1.495 176.818 175.510 -0.312 0.000 1.018 179 N CA 1.298 54.193 53.050 -0.259 0.000 0.876 179 N CB -0.101 38.281 38.487 -0.176 0.000 0.972 179 N HN 0.382 nan 8.380 nan 0.000 0.434 180 H N -1.194 117.714 119.070 -0.271 0.000 2.403 180 H HA 0.065 4.633 4.556 0.020 0.000 0.298 180 H C 1.581 176.752 175.328 -0.262 0.000 1.059 180 H CA 0.906 56.833 56.048 -0.202 0.000 1.363 180 H CB -0.004 29.688 29.762 -0.117 0.000 1.410 180 H HN 0.117 nan 8.280 nan 0.000 0.528 181 L N 0.978 121.997 121.223 -0.340 0.000 2.027 181 L HA -0.089 4.263 4.340 0.021 0.000 0.206 181 L C 2.148 178.856 176.870 -0.269 0.000 1.074 181 L CA 1.804 56.436 54.840 -0.346 0.000 0.745 181 L CB -0.640 40.994 42.059 -0.708 0.000 0.898 181 L HN 0.262 nan 8.230 nan 0.000 0.433 182 E N -0.858 119.078 120.200 -0.440 0.000 2.118 182 E HA -0.124 4.238 4.350 0.021 0.000 0.195 182 E C 1.466 177.776 176.600 -0.483 0.000 0.992 182 E CA 1.425 57.423 56.400 -0.668 0.000 0.804 182 E CB -0.222 28.897 29.700 -0.968 0.000 0.741 182 E HN 0.673 nan 8.360 nan 0.000 0.458 183 G N -1.045 107.501 108.800 -0.423 0.000 2.201 183 G HA2 -0.241 3.732 3.960 0.021 0.000 0.212 183 G HA3 -0.241 3.732 3.960 0.021 0.000 0.212 183 G C 0.459 175.133 174.900 -0.377 0.000 0.994 183 G CA 0.142 45.014 45.100 -0.381 0.000 0.644 183 G HN 0.359 nan 8.290 nan 0.000 0.508 184 W N 0.911 122.077 121.300 -0.224 0.000 2.392 184 W HA 0.250 4.922 4.660 0.020 0.000 0.279 184 W C 1.561 177.952 176.519 -0.213 0.000 1.225 184 W CA 0.692 57.916 57.345 -0.200 0.000 1.233 184 W CB 0.129 29.464 29.460 -0.208 0.000 1.122 184 W HN 0.050 nan 8.180 nan 0.000 0.561 185 R N -0.094 120.331 120.500 -0.124 0.000 2.686 185 R HA 0.547 4.899 4.340 0.021 0.000 0.283 185 R C 0.355 176.485 176.300 -0.282 0.000 0.978 185 R CA 0.186 56.150 56.100 -0.227 0.000 0.897 185 R CB 1.406 31.491 30.300 -0.358 0.000 1.192 185 R HN 0.100 nan 8.270 nan 0.000 0.457 186 G N 0.097 108.838 108.800 -0.099 0.000 2.587 186 G HA2 -0.292 3.681 3.960 0.021 0.000 0.212 186 G HA3 -0.292 3.681 3.960 0.021 0.000 0.212 186 G C 0.626 175.537 174.900 0.018 0.000 1.327 186 G CA -0.220 44.905 45.100 0.042 0.000 0.898 186 G HN 0.525 nan 8.290 nan 0.000 0.551 187 V N -1.733 118.212 119.914 0.052 0.000 2.660 187 V HA 0.046 4.178 4.120 0.021 0.000 0.257 187 V C 1.113 177.185 176.094 -0.036 0.000 1.088 187 V CA 2.238 64.546 62.300 0.014 0.000 1.106 187 V CB -1.352 30.490 31.823 0.032 0.000 0.686 187 V HN 2.700 nan 8.190 nan 0.000 0.481 188 N N -0.585 118.080 118.700 -0.058 0.000 2.695 188 N HA -0.158 4.594 4.740 0.021 0.000 0.281 188 N C -0.270 175.143 175.510 -0.162 0.000 1.648 188 N CA 0.939 53.908 53.050 -0.135 0.000 1.250 188 N CB -1.114 37.282 38.487 -0.151 0.000 0.876 188 N HN 0.473 nan 8.380 nan 0.000 0.473 189 L N 2.472 123.594 121.223 -0.169 0.000 2.546 189 L HA 0.098 4.450 4.340 0.021 0.000 0.185 189 L C 2.231 178.872 176.870 -0.381 0.000 1.247 189 L CA 0.099 54.803 54.840 -0.226 0.000 0.848 189 L CB -0.939 41.115 42.059 -0.008 0.000 1.133 189 L HN 0.756 nan 8.230 nan 0.000 0.504 190 H N 0.968 119.866 119.070 -0.287 0.000 2.319 190 H HA -0.177 4.391 4.556 0.020 0.000 0.299 190 H C 1.783 177.040 175.328 -0.120 0.000 1.092 190 H CA 2.308 58.257 56.048 -0.164 0.000 1.302 190 H CB 0.053 29.777 29.762 -0.064 0.000 1.373 190 H HN 0.276 nan 8.280 nan 0.000 0.497 191 N N 0.862 119.354 118.700 -0.348 0.000 2.120 191 N HA -0.139 4.614 4.740 0.021 0.000 0.188 191 N C 2.307 177.623 175.510 -0.324 0.000 1.024 191 N CA 1.213 54.002 53.050 -0.435 0.000 0.852 191 N CB -0.564 37.564 38.487 -0.598 0.000 1.003 191 N HN 0.429 nan 8.380 nan 0.000 0.424 192 R N 0.686 120.993 120.500 -0.323 0.000 2.105 192 R HA -0.048 4.305 4.340 0.021 0.000 0.239 192 R C 1.685 177.817 176.300 -0.280 0.000 1.135 192 R CA 0.922 56.868 56.100 -0.256 0.000 0.967 192 R CB -0.168 29.982 30.300 -0.251 0.000 0.861 192 R HN -0.009 nan 8.270 nan 0.000 0.442 193 V N 0.524 120.123 119.914 -0.524 0.000 2.295 193 V HA -0.271 3.861 4.120 0.021 0.000 0.246 193 V C 2.249 178.130 176.094 -0.356 0.000 1.049 193 V CA 1.954 63.847 62.300 -0.679 0.000 1.024 193 V CB -0.770 30.173 31.823 -1.467 0.000 0.648 193 V HN 0.477 nan 8.190 nan 0.000 0.447 194 H N -0.331 118.522 119.070 -0.362 0.000 2.352 194 H HA -0.133 4.435 4.556 0.020 0.000 0.299 194 H C 2.394 177.695 175.328 -0.046 0.000 1.097 194 H CA 2.090 58.056 56.048 -0.138 0.000 1.311 194 H CB -0.164 29.521 29.762 -0.128 0.000 1.377 194 H HN 0.316 nan 8.280 nan 0.000 0.504 195 V N -0.081 119.865 119.914 0.053 0.000 2.358 195 V HA -0.248 3.885 4.120 0.021 0.000 0.246 195 V C 2.268 178.401 176.094 0.066 0.000 1.047 195 V CA 1.694 64.015 62.300 0.035 0.000 1.035 195 V CB -0.683 31.134 31.823 -0.009 0.000 0.658 195 V HN 0.467 nan 8.190 nan 0.000 0.452 196 W N 0.558 121.794 121.300 -0.106 0.000 2.338 196 W HA -0.204 4.468 4.660 0.020 0.000 0.304 196 W C 2.298 178.782 176.519 -0.058 0.000 1.212 196 W CA 2.220 59.515 57.345 -0.083 0.000 1.264 196 W CB -0.270 29.133 29.460 -0.094 0.000 1.142 196 W HN 0.054 nan 8.180 nan 0.000 0.512 197 V N 0.897 120.924 119.914 0.189 0.000 2.307 197 V HA 0.017 4.149 4.120 0.021 0.000 0.245 197 V C 1.699 177.722 176.094 -0.118 0.000 1.045 197 V CA 1.717 64.026 62.300 0.015 0.000 1.024 197 V CB -1.687 30.260 31.823 0.207 0.000 0.651 197 V HN 0.538 nan 8.190 nan 0.000 0.449 198 G N -1.171 107.613 108.800 -0.027 0.000 2.642 198 G HA2 0.279 4.251 3.960 0.021 0.000 0.231 198 G HA3 0.279 4.251 3.960 0.021 0.000 0.231 198 G C 0.566 175.466 174.900 0.001 0.000 1.338 198 G CA -0.355 44.721 45.100 -0.039 0.000 0.883 198 G HN 1.756 nan 8.290 nan 0.000 0.570 199 G N -1.740 107.055 108.800 -0.008 0.000 2.574 199 G HA2 -0.096 3.877 3.960 0.021 0.000 0.282 199 G HA3 -0.096 3.877 3.960 0.021 0.000 0.282 199 G C 0.925 175.853 174.900 0.047 0.000 1.257 199 G CA 1.476 46.585 45.100 0.015 0.000 0.956 199 G HN 1.759 nan 8.290 nan 0.000 0.560 200 Q N -0.997 118.844 119.800 0.069 0.000 2.226 200 Q HA 0.120 4.473 4.340 0.021 0.000 0.204 200 Q C 2.803 178.891 176.000 0.146 0.000 0.975 200 Q CA 1.840 57.698 55.803 0.093 0.000 0.866 200 Q CB -0.141 28.662 28.738 0.109 0.000 0.915 200 Q HN 0.473 nan 8.270 nan 0.000 0.440 201 M N -0.641 119.066 119.600 0.178 0.000 2.358 201 M HA -0.035 4.457 4.480 0.021 0.000 0.264 201 M C 1.415 177.909 176.300 0.325 0.000 1.064 201 M CA 1.103 56.573 55.300 0.284 0.000 1.093 201 M CB -0.700 32.044 32.600 0.241 0.000 1.401 201 M HN 0.243 nan 8.290 nan 0.000 0.440 202 A N -0.621 122.305 122.820 0.177 0.000 2.275 202 A HA 0.132 4.465 4.320 0.021 0.000 0.212 202 A C 1.188 178.818 177.584 0.077 0.000 1.201 202 A CA 0.709 52.817 52.037 0.118 0.000 0.843 202 A CB -0.528 18.508 19.000 0.059 0.000 0.873 202 A HN 0.499 nan 8.150 nan 0.000 0.492 203 T N -5.625 108.988 114.554 0.099 0.000 2.870 203 T HA 0.530 4.893 4.350 0.021 0.000 0.277 203 T C 1.307 176.068 174.700 0.102 0.000 1.000 203 T CA 0.191 62.335 62.100 0.073 0.000 0.982 203 T CB 1.136 70.039 68.868 0.059 0.000 1.249 203 T HN 0.217 nan 8.240 nan 0.000 0.589 204 G N -0.307 108.544 108.800 0.084 0.000 2.484 204 G HA2 0.051 4.024 3.960 0.021 0.000 0.218 204 G HA3 0.051 4.024 3.960 0.021 0.000 0.218 204 G C 1.023 176.051 174.900 0.214 0.000 1.130 204 G CA 0.801 45.975 45.100 0.124 0.000 0.784 204 G HN 1.249 nan 8.290 nan 0.000 0.543 205 V N 0.093 120.088 119.914 0.135 0.000 3.063 205 V HA 0.277 4.410 4.120 0.021 0.000 0.379 205 V C 1.821 177.952 176.094 0.061 0.000 1.310 205 V CA 0.374 62.737 62.300 0.106 0.000 1.333 205 V CB -0.380 31.491 31.823 0.080 0.000 1.331 205 V HN 0.263 nan 8.190 nan 0.000 0.527 206 S N 1.152 116.896 115.700 0.072 0.000 2.400 206 S HA -0.050 4.432 4.470 0.021 0.000 0.232 206 S C -0.387 174.145 174.600 -0.114 0.000 1.025 206 S CA 1.407 59.683 58.200 0.126 0.000 0.993 206 S CB -1.697 61.764 63.200 0.436 0.000 0.808 206 S HN 0.625 nan 8.310 nan 0.000 0.478 207 P HA 0.044 nan 4.420 nan 0.000 0.231 207 P C 0.869 178.129 177.300 -0.066 0.000 1.158 207 P CA 0.567 63.095 63.100 -0.953 0.000 0.763 207 P CB -0.276 30.728 31.700 -1.160 0.000 0.805 208 N N -0.433 118.336 118.700 0.116 0.000 2.289 208 N HA -0.109 4.644 4.740 0.021 0.000 0.184 208 N C 0.461 176.267 175.510 0.493 0.000 1.016 208 N CA 1.153 54.403 53.050 0.334 0.000 0.872 208 N CB -0.445 38.167 38.487 0.209 0.000 0.973 208 N HN 0.193 nan 8.380 nan 0.000 0.433 209 D N -0.097 120.489 120.400 0.310 0.000 2.274 209 D HA 0.161 4.813 4.640 0.021 0.000 0.239 209 D C -1.782 174.632 176.300 0.190 0.000 1.104 209 D CA -2.173 51.964 54.000 0.228 0.000 0.840 209 D CB 1.846 42.761 40.800 0.193 0.000 1.100 209 D HN -0.055 nan 8.370 nan 0.000 0.477 210 P HA -0.151 nan 4.420 nan 0.000 0.218 210 P C 1.529 178.968 177.300 0.233 0.000 1.146 210 P CA 0.357 63.525 63.100 0.114 0.000 0.813 210 P CB 0.371 31.727 31.700 -0.572 0.000 0.778 211 V N -1.027 118.928 119.914 0.070 0.000 2.720 211 V HA -0.227 3.905 4.120 0.021 0.000 0.256 211 V C 1.974 178.218 176.094 0.249 0.000 1.082 211 V CA 1.333 63.675 62.300 0.070 0.000 1.101 211 V CB -1.316 30.518 31.823 0.018 0.000 0.693 211 V HN -0.012 nan 8.190 nan 0.000 0.479 212 F N 0.093 120.070 119.950 0.044 0.000 2.120 212 F HA -0.227 4.310 4.527 0.017 0.000 0.300 212 F C 1.701 177.511 175.800 0.016 0.000 1.095 212 F CA 2.217 60.200 58.000 -0.029 0.000 1.249 212 F CB -0.442 38.341 39.000 -0.363 0.000 0.995 212 F HN 0.322 nan 8.300 nan 0.000 0.480 213 W N -0.205 121.332 121.300 0.395 0.000 2.381 213 W HA -0.086 4.594 4.660 0.032 0.000 0.301 213 W C 2.015 178.679 176.519 0.242 0.000 1.205 213 W CA 0.198 57.703 57.345 0.267 0.000 1.285 213 W CB -0.810 28.798 29.460 0.247 0.000 1.133 213 W HN -0.009 nan 8.180 nan 0.000 0.521 214 L N -0.375 121.120 121.223 0.452 0.000 2.093 214 L HA -0.199 4.153 4.340 0.021 0.000 0.208 214 L C 2.424 179.593 176.870 0.500 0.000 1.085 214 L CA 1.947 57.017 54.840 0.385 0.000 0.755 214 L CB -1.756 40.428 42.059 0.209 0.000 0.904 214 L HN 0.104 nan 8.230 nan 0.000 0.435 215 H N -1.075 118.230 119.070 0.392 0.000 2.321 215 H HA -0.153 4.416 4.556 0.022 0.000 0.300 215 H C 2.225 177.676 175.328 0.206 0.000 1.087 215 H CA 1.966 58.248 56.048 0.390 0.000 1.319 215 H CB -0.162 29.709 29.762 0.182 0.000 1.379 215 H HN 0.357 nan 8.280 nan 0.000 0.501 216 H N -0.511 118.472 119.070 -0.144 0.000 2.495 216 H HA 0.099 4.667 4.556 0.020 0.000 0.287 216 H C 2.091 177.464 175.328 0.075 0.000 1.033 216 H CA 0.882 56.812 56.048 -0.197 0.000 1.307 216 H CB -0.069 29.515 29.762 -0.297 0.000 1.401 216 H HN 0.548 nan 8.280 nan 0.000 0.555 217 A N 0.382 123.381 122.820 0.299 0.000 1.969 217 A HA -0.199 4.133 4.320 0.021 0.000 0.218 217 A C 2.129 179.899 177.584 0.309 0.000 1.169 217 A CA 1.046 53.287 52.037 0.341 0.000 0.635 217 A CB -0.669 18.572 19.000 0.400 0.000 0.810 217 A HN 0.408 nan 8.150 nan 0.000 0.445 218 Y N 0.362 120.738 120.300 0.126 0.000 2.286 218 Y HA -0.064 4.498 4.550 0.019 0.000 0.293 218 Y C 2.304 178.139 175.900 -0.108 0.000 1.124 218 Y CA 1.301 59.336 58.100 -0.108 0.000 1.178 218 Y CB -0.343 37.995 38.460 -0.203 0.000 1.010 218 Y HN 0.051 nan 8.280 nan 0.000 0.536 219 V N 0.571 120.438 119.914 -0.077 0.000 2.407 219 V HA -0.303 3.830 4.120 0.021 0.000 0.248 219 V C 2.034 178.107 176.094 -0.035 0.000 1.055 219 V CA 2.323 64.558 62.300 -0.108 0.000 1.049 219 V CB -0.735 30.989 31.823 -0.165 0.000 0.662 219 V HN 0.411 nan 8.190 nan 0.000 0.455 220 D N -0.186 120.259 120.400 0.075 0.000 2.144 220 D HA -0.210 4.442 4.640 0.021 0.000 0.200 220 D C 2.250 178.650 176.300 0.166 0.000 0.978 220 D CA 1.306 55.463 54.000 0.263 0.000 0.833 220 D CB -0.125 40.889 40.800 0.357 0.000 0.961 220 D HN 0.325 nan 8.370 nan 0.000 0.470 221 K N -0.195 120.123 120.400 -0.138 0.000 2.097 221 K HA -0.057 4.276 4.320 0.021 0.000 0.205 221 K C 2.182 178.502 176.600 -0.468 0.000 1.050 221 K CA 0.575 56.459 56.287 -0.672 0.000 0.938 221 K CB -0.073 31.773 32.500 -1.089 0.000 0.718 221 K HN 0.234 nan 8.250 nan 0.000 0.442 222 L N -0.151 120.846 121.223 -0.376 0.000 2.131 222 L HA -0.197 4.155 4.340 0.021 0.000 0.210 222 L C 2.299 179.327 176.870 0.263 0.000 1.092 222 L CA 0.890 55.633 54.840 -0.160 0.000 0.759 222 L CB -0.446 41.490 42.059 -0.205 0.000 0.903 222 L HN 0.442 nan 8.230 nan 0.000 0.435 223 W N 0.970 122.352 121.300 0.136 0.000 2.388 223 W HA -0.133 4.539 4.660 0.021 0.000 0.294 223 W C 2.428 179.106 176.519 0.264 0.000 1.212 223 W CA 1.184 58.732 57.345 0.338 0.000 1.271 223 W CB -0.388 29.251 29.460 0.298 0.000 1.126 223 W HN 0.093 nan 8.180 nan 0.000 0.535 224 A N 0.139 123.002 122.820 0.071 0.000 1.898 224 A HA -0.196 4.136 4.320 0.021 0.000 0.216 224 A C 1.909 179.473 177.584 -0.032 0.000 1.181 224 A CA 1.864 53.833 52.037 -0.114 0.000 0.620 224 A CB -0.805 17.983 19.000 -0.354 0.000 0.819 224 A HN 0.399 nan 8.150 nan 0.000 0.442 225 E N -1.633 118.533 120.200 -0.057 0.000 2.106 225 E HA -0.211 4.151 4.350 0.021 0.000 0.192 225 E C 1.678 178.301 176.600 0.037 0.000 0.984 225 E CA 1.238 57.610 56.400 -0.045 0.000 0.806 225 E CB -0.223 29.425 29.700 -0.086 0.000 0.750 225 E HN 0.844 nan 8.360 nan 0.000 0.458 226 W N 1.688 122.945 121.300 -0.072 0.000 2.358 226 W HA -0.208 4.463 4.660 0.018 0.000 0.303 226 W C 1.849 178.361 176.519 -0.013 0.000 1.208 226 W CA 1.471 58.734 57.345 -0.137 0.000 1.274 226 W CB 0.034 29.110 29.460 -0.639 0.000 1.138 226 W HN 0.017 nan 8.180 nan 0.000 0.515 227 Q N -0.076 119.843 119.800 0.199 0.000 2.226 227 Q HA -0.189 4.163 4.340 0.021 0.000 0.204 227 Q C 2.206 178.088 176.000 -0.197 0.000 0.975 227 Q CA 1.191 56.972 55.803 -0.037 0.000 0.866 227 Q CB -0.253 28.550 28.738 0.109 0.000 0.915 227 Q HN 0.181 nan 8.270 nan 0.000 0.440 228 R N 0.432 120.844 120.500 -0.146 0.000 2.073 228 R HA 0.018 4.370 4.340 0.021 0.000 0.229 228 R C 2.045 178.185 176.300 -0.266 0.000 1.120 228 R CA 0.902 56.906 56.100 -0.159 0.000 0.967 228 R CB -0.284 29.954 30.300 -0.104 0.000 0.862 228 R HN 0.238 nan 8.270 nan 0.000 0.436 229 R N 0.318 120.592 120.500 -0.376 0.000 2.092 229 R HA -0.017 4.335 4.340 0.021 0.000 0.231 229 R C 0.326 176.075 176.300 -0.919 0.000 1.119 229 R CA 0.923 56.656 56.100 -0.612 0.000 0.970 229 R CB -0.081 29.811 30.300 -0.680 0.000 0.864 229 R HN 0.433 nan 8.270 nan 0.000 0.440 230 H N -0.252 118.451 119.070 -0.612 0.000 2.348 230 H HA 0.227 4.795 4.556 0.020 0.000 0.232 230 H C -1.960 173.075 175.328 -0.489 0.000 1.419 230 H CA -1.885 53.799 56.048 -0.608 0.000 1.416 230 H CB 1.405 30.602 29.762 -0.941 0.000 1.510 230 H HN -0.021 nan 8.280 nan 0.000 0.507 231 P HA -0.135 nan 4.420 nan 0.000 0.221 231 P C 1.355 178.607 177.300 -0.079 0.000 1.150 231 P CA 1.030 64.045 63.100 -0.141 0.000 0.800 231 P CB 0.354 31.984 31.700 -0.117 0.000 0.787 232 D N -1.794 118.566 120.400 -0.068 0.000 2.347 232 D HA 0.003 4.656 4.640 0.021 0.000 0.215 232 D C 0.503 176.818 176.300 0.026 0.000 0.976 232 D CA 0.445 54.437 54.000 -0.014 0.000 0.884 232 D CB -0.173 40.623 40.800 -0.007 0.000 0.915 232 D HN 0.034 nan 8.370 nan 0.000 0.526 233 S N -0.617 115.086 115.700 0.005 0.000 2.578 233 S HA 0.659 5.142 4.470 0.021 0.000 0.283 233 S C -0.516 174.230 174.600 0.244 0.000 1.195 233 S CA -0.402 57.870 58.200 0.121 0.000 1.050 233 S CB 1.555 64.807 63.200 0.086 0.000 1.012 233 S HN 0.482 nan 8.310 nan 0.000 0.511 234 A N 2.126 125.166 122.820 0.365 0.000 2.588 234 A HA 0.601 4.933 4.320 0.021 0.000 0.290 234 A C -1.475 176.263 177.584 0.257 0.000 1.136 234 A CA -0.740 51.507 52.037 0.350 0.000 0.681 234 A CB 0.228 19.356 19.000 0.214 0.000 1.282 234 A HN 0.829 nan 8.150 nan 0.000 0.421 235 Y N 0.831 121.082 120.300 -0.081 0.000 2.811 235 Y HA 0.291 4.855 4.550 0.023 0.000 0.334 235 Y C 0.292 176.133 175.900 -0.099 0.000 1.247 235 Y CA 1.775 59.622 58.100 -0.421 0.000 1.526 235 Y CB 0.385 38.660 38.460 -0.308 0.000 1.284 235 Y HN 0.974 nan 8.280 nan 0.000 0.586 236 V N 4.761 124.426 119.914 -0.415 0.000 3.114 236 V HA 0.672 4.804 4.120 0.021 0.000 0.308 236 V C -2.846 172.936 176.094 -0.521 0.000 1.168 236 V CA -2.580 59.632 62.300 -0.147 0.000 1.015 236 V CB 1.787 33.677 31.823 0.113 0.000 1.050 236 V HN 0.663 nan 8.190 nan 0.000 0.433 237 P HA 0.268 nan 4.420 nan 0.000 0.272 237 P C 0.115 177.452 177.300 0.063 0.000 1.240 237 P CA 0.257 63.256 63.100 -0.168 0.000 0.791 237 P CB 0.817 32.357 31.700 -0.267 0.000 0.978 238 T N -2.810 111.801 114.554 0.095 0.000 3.374 238 T HA 0.605 4.967 4.350 0.021 0.000 0.267 238 T C 0.228 174.979 174.700 0.085 0.000 0.996 238 T CA -0.502 61.666 62.100 0.114 0.000 0.977 238 T CB -1.008 67.929 68.868 0.115 0.000 1.149 238 T HN 0.767 nan 8.240 nan 0.000 0.517 239 G N -0.468 108.377 108.800 0.074 0.000 2.088 239 G HA2 0.487 4.460 3.960 0.021 0.000 0.222 239 G HA3 0.487 4.460 3.960 0.021 0.000 0.222 239 G C 0.266 175.203 174.900 0.061 0.000 1.690 239 G CA -0.102 45.037 45.100 0.064 0.000 0.923 239 G HN 1.146 nan 8.290 nan 0.000 0.730 240 G N 1.050 109.883 108.800 0.055 0.000 2.247 240 G HA2 0.171 4.143 3.960 0.021 0.000 0.265 240 G HA3 0.171 4.143 3.960 0.021 0.000 0.265 240 G C 0.263 175.198 174.900 0.059 0.000 0.861 240 G CA 0.931 46.063 45.100 0.052 0.000 1.289 240 G HN 1.485 nan 8.290 nan 0.000 0.403 241 T N 4.044 118.632 114.554 0.057 0.000 2.864 241 T HA 0.514 4.877 4.350 0.021 0.000 0.310 241 T C -2.005 172.731 174.700 0.060 0.000 1.040 241 T CA -0.913 61.229 62.100 0.070 0.000 0.977 241 T CB 2.573 71.477 68.868 0.060 0.000 0.976 241 T HN 0.336 nan 8.240 nan 0.000 0.459 242 P HA 0.124 nan 4.420 nan 0.000 0.264 242 P C 0.058 177.387 177.300 0.047 0.000 1.183 242 P CA 0.407 63.535 63.100 0.047 0.000 0.763 242 P CB 0.426 32.149 31.700 0.038 0.000 0.807 243 D N -0.993 119.431 120.400 0.039 0.000 2.946 243 D HA -0.133 4.520 4.640 0.021 0.000 0.202 243 D C -0.024 176.304 176.300 0.047 0.000 1.068 243 D CA 0.937 54.958 54.000 0.035 0.000 1.011 243 D CB -1.464 39.349 40.800 0.023 0.000 1.105 243 D HN 0.205 nan 8.370 nan 0.000 0.425 244 V N 0.916 120.861 119.914 0.053 0.000 2.628 244 V HA 0.412 4.544 4.120 0.021 0.000 0.306 244 V C 0.553 176.685 176.094 0.064 0.000 1.045 244 V CA -0.910 61.419 62.300 0.049 0.000 0.905 244 V CB 2.433 34.261 31.823 0.009 0.000 0.997 244 V HN -0.090 nan 8.190 nan 0.000 0.436 245 V N 4.519 124.496 119.914 0.105 0.000 2.415 245 V HA 0.150 4.282 4.120 0.021 0.000 0.267 245 V C 0.390 176.588 176.094 0.173 0.000 1.042 245 V CA -0.227 62.158 62.300 0.141 0.000 1.000 245 V CB 0.319 32.255 31.823 0.188 0.000 1.015 245 V HN 0.812 nan 8.190 nan 0.000 0.478 246 D N 2.904 123.378 120.400 0.124 0.000 2.344 246 D HA 0.086 4.739 4.640 0.021 0.000 0.244 246 D C 1.125 177.498 176.300 0.121 0.000 1.134 246 D CA -0.478 53.610 54.000 0.146 0.000 0.930 246 D CB 1.777 42.628 40.800 0.085 0.000 1.175 246 D HN 0.376 nan 8.370 nan 0.000 0.437 247 L N 2.497 123.809 121.223 0.147 0.000 2.010 247 L HA -0.264 4.088 4.340 0.021 0.000 0.219 247 L C 1.184 177.993 176.870 -0.101 0.000 1.077 247 L CA 1.957 56.740 54.840 -0.095 0.000 0.773 247 L CB -0.496 41.598 42.059 0.057 0.000 0.892 247 L HN 0.337 nan 8.230 nan 0.000 0.436 248 N N -0.038 118.655 118.700 -0.012 0.000 2.276 248 N HA 0.076 4.829 4.740 0.021 0.000 0.212 248 N C -0.198 175.322 175.510 0.018 0.000 1.127 248 N CA 0.101 53.150 53.050 -0.002 0.000 0.834 248 N CB 0.018 38.514 38.487 0.015 0.000 1.014 248 N HN 0.563 nan 8.380 nan 0.000 0.491 249 E N 0.517 120.733 120.200 0.026 0.000 2.277 249 E HA 0.159 4.521 4.350 0.021 0.000 0.274 249 E C -0.063 176.577 176.600 0.067 0.000 1.022 249 E CA -0.401 56.031 56.400 0.053 0.000 0.853 249 E CB 1.067 30.809 29.700 0.070 0.000 1.086 249 E HN 0.164 nan 8.360 nan 0.000 0.397 250 T N 0.971 115.577 114.554 0.086 0.000 2.913 250 T HA 0.341 4.703 4.350 0.021 0.000 0.297 250 T C 0.166 174.969 174.700 0.171 0.000 1.029 250 T CA -0.560 61.611 62.100 0.118 0.000 1.104 250 T CB 0.805 69.741 68.868 0.114 0.000 0.964 250 T HN 0.371 nan 8.240 nan 0.000 0.532 251 M N 2.106 121.852 119.600 0.244 0.000 2.300 251 M HA 0.374 4.866 4.480 0.021 0.000 0.348 251 M C 0.013 176.555 176.300 0.403 0.000 1.151 251 M CA -0.605 54.911 55.300 0.361 0.000 1.046 251 M CB 1.237 34.122 32.600 0.476 0.000 1.647 251 M HN 0.602 nan 8.290 nan 0.000 0.451 252 K N 4.349 124.946 120.400 0.329 0.000 2.154 252 K HA 0.302 4.634 4.320 0.021 0.000 0.264 252 K C -1.808 174.776 176.600 -0.027 0.000 1.008 252 K CA -1.554 54.875 56.287 0.236 0.000 0.937 252 K CB 0.917 33.620 32.500 0.338 0.000 1.002 252 K HN 0.365 nan 8.250 nan 0.000 0.469 253 P HA -0.088 nan 4.420 nan 0.000 0.240 253 P C 0.558 177.695 177.300 -0.272 0.000 1.190 253 P CA 0.753 63.708 63.100 -0.242 0.000 0.781 253 P CB 0.169 31.744 31.700 -0.208 0.000 0.931 254 W N 1.244 122.603 121.300 0.099 0.000 2.353 254 W HA -0.072 4.606 4.660 0.031 0.000 0.319 254 W C 1.090 177.649 176.519 0.066 0.000 1.207 254 W CA 0.647 58.026 57.345 0.057 0.000 1.291 254 W CB -2.068 27.398 29.460 0.010 0.000 1.159 254 W HN 0.135 nan 8.180 nan 0.000 0.478 255 N N -1.383 117.518 118.700 0.335 0.000 2.967 255 N HA -0.179 4.573 4.740 0.021 0.000 0.218 255 N C 0.806 176.424 175.510 0.181 0.000 0.870 255 N CA 2.263 55.441 53.050 0.214 0.000 1.030 255 N CB -1.920 36.653 38.487 0.143 0.000 1.027 255 N HN 0.348 nan 8.380 nan 0.000 0.603 256 T N -2.406 112.269 114.554 0.202 0.000 3.163 256 T HA 0.522 4.885 4.350 0.021 0.000 0.252 256 T C 0.366 175.125 174.700 0.098 0.000 1.056 256 T CA 0.003 62.182 62.100 0.131 0.000 0.947 256 T CB 0.775 69.715 68.868 0.120 0.000 1.016 256 T HN 0.119 nan 8.240 nan 0.000 0.554 257 V N 1.123 121.107 119.914 0.116 0.000 2.888 257 V HA 0.684 4.816 4.120 0.021 0.000 0.309 257 V C -1.600 174.533 176.094 0.065 0.000 1.114 257 V CA -1.240 61.087 62.300 0.043 0.000 0.940 257 V CB 2.359 34.132 31.823 -0.084 0.000 1.021 257 V HN 0.501 nan 8.190 nan 0.000 0.426 258 R N 4.925 125.440 120.500 0.025 0.000 2.832 258 R HA 0.556 4.908 4.340 0.021 0.000 0.271 258 R C -2.212 174.063 176.300 -0.043 0.000 0.996 258 R CA -1.901 54.205 56.100 0.010 0.000 0.977 258 R CB 0.964 31.263 30.300 -0.002 0.000 1.168 258 R HN 0.352 nan 8.270 nan 0.000 0.482 259 P HA -0.230 nan 4.420 nan 0.000 0.217 259 P C 0.872 178.060 177.300 -0.186 0.000 1.148 259 P CA 1.640 64.598 63.100 -0.236 0.000 0.828 259 P CB 0.076 31.316 31.700 -0.767 0.000 0.783 260 A N -0.191 122.527 122.820 -0.169 0.000 2.019 260 A HA -0.190 4.142 4.320 0.021 0.000 0.219 260 A C 1.835 179.402 177.584 -0.028 0.000 1.164 260 A CA 1.736 53.719 52.037 -0.089 0.000 0.644 260 A CB -1.060 17.903 19.000 -0.062 0.000 0.805 260 A HN 0.139 nan 8.150 nan 0.000 0.449 261 D N -0.671 119.724 120.400 -0.008 0.000 2.347 261 D HA 0.075 4.727 4.640 0.021 0.000 0.213 261 D C 1.157 177.516 176.300 0.098 0.000 0.985 261 D CA 0.639 54.659 54.000 0.034 0.000 0.879 261 D CB 0.165 40.989 40.800 0.039 0.000 0.919 261 D HN 0.462 nan 8.370 nan 0.000 0.526 262 L N 0.259 121.531 121.223 0.082 0.000 2.766 262 L HA 0.195 4.547 4.340 0.021 0.000 0.242 262 L C 2.082 179.011 176.870 0.098 0.000 1.136 262 L CA -0.032 54.889 54.840 0.135 0.000 0.933 262 L CB 0.429 42.552 42.059 0.106 0.000 1.241 262 L HN -0.128 nan 8.230 nan 0.000 0.522 263 L N -0.278 120.973 121.223 0.046 0.000 2.017 263 L HA -0.128 4.225 4.340 0.021 0.000 0.208 263 L C 0.817 177.569 176.870 -0.195 0.000 1.073 263 L CA 1.163 55.967 54.840 -0.059 0.000 0.745 263 L CB -0.249 41.822 42.059 0.021 0.000 0.894 263 L HN 0.292 nan 8.230 nan 0.000 0.432 264 D N -0.420 119.913 120.400 -0.112 0.000 2.380 264 D HA -0.001 4.651 4.640 0.021 0.000 0.230 264 D C 1.388 177.579 176.300 -0.182 0.000 1.154 264 D CA -0.232 53.666 54.000 -0.171 0.000 0.859 264 D CB 0.592 41.281 40.800 -0.184 0.000 1.045 264 D HN 0.215 nan 8.370 nan 0.000 0.495 265 H N 1.754 120.684 119.070 -0.232 0.000 2.495 265 H HA -0.092 4.475 4.556 0.017 0.000 0.287 265 H C 1.263 176.295 175.328 -0.493 0.000 1.033 265 H CA 1.414 57.248 56.048 -0.357 0.000 1.307 265 H CB -0.714 28.776 29.762 -0.453 0.000 1.401 265 H HN 0.421 nan 8.280 nan 0.000 0.555 266 T N -1.632 112.399 114.554 -0.872 0.000 3.025 266 T HA 0.111 4.473 4.350 0.021 0.000 0.270 266 T C 2.041 176.482 174.700 -0.433 0.000 1.126 266 T CA 0.733 62.470 62.100 -0.605 0.000 1.105 266 T CB -0.448 68.118 68.868 -0.504 0.000 0.884 266 T HN 0.476 nan 8.240 nan 0.000 0.522 267 A N -0.343 122.173 122.820 -0.508 0.000 2.167 267 A HA 0.283 4.616 4.320 0.021 0.000 0.214 267 A C 1.483 178.606 177.584 -0.769 0.000 1.151 267 A CA 0.402 52.050 52.037 -0.648 0.000 0.735 267 A CB -0.480 18.017 19.000 -0.837 0.000 0.802 267 A HN 0.718 nan 8.150 nan 0.000 0.467 268 Y N -2.829 117.340 120.300 -0.218 0.000 2.572 268 Y HA 0.336 4.879 4.550 -0.011 0.000 0.274 268 Y C 0.375 176.309 175.900 0.058 0.000 1.135 268 Y CA -0.221 57.844 58.100 -0.057 0.000 1.230 268 Y CB 0.488 38.989 38.460 0.067 0.000 1.293 268 Y HN 0.418 nan 8.280 nan 0.000 0.501 269 Y N -2.333 118.001 120.300 0.057 0.000 2.818 269 Y HA 0.658 5.208 4.550 -0.000 0.000 0.341 269 Y C -0.815 175.048 175.900 -0.063 0.000 1.283 269 Y CA -1.574 56.508 58.100 -0.030 0.000 1.075 269 Y CB 0.736 39.157 38.460 -0.065 0.000 1.370 269 Y HN -0.135 nan 8.280 nan 0.000 0.448 270 T N -1.563 113.023 114.554 0.054 0.000 2.865 270 T HA 0.776 5.138 4.350 0.021 0.000 0.294 270 T C -1.434 173.220 174.700 -0.075 0.000 1.119 270 T CA -0.828 61.279 62.100 0.012 0.000 1.007 270 T CB 1.981 70.884 68.868 0.059 0.000 1.225 270 T HN 0.527 nan 8.240 nan 0.000 0.515 271 F N 1.212 121.318 119.950 0.261 0.000 2.483 271 F HA 0.372 4.921 4.527 0.037 0.000 0.329 271 F C 1.574 177.492 175.800 0.196 0.000 1.064 271 F CA -0.940 57.207 58.000 0.246 0.000 0.986 271 F CB 1.161 40.264 39.000 0.171 0.000 1.218 271 F HN 0.759 nan 8.300 nan 0.000 0.484 272 D N 0.615 121.263 120.400 0.414 0.000 2.182 272 D HA 0.002 4.654 4.640 0.021 0.000 0.201 272 D C 0.155 176.587 176.300 0.220 0.000 0.986 272 D CA 1.290 55.438 54.000 0.248 0.000 0.847 272 D CB -0.135 40.779 40.800 0.191 0.000 0.942 272 D HN 0.488 nan 8.370 nan 0.000 0.467 273 A N -1.026 121.955 122.820 0.269 0.000 2.555 273 A HA 0.541 4.873 4.320 0.021 0.000 0.297 273 A C -1.632 176.026 177.584 0.123 0.000 1.060 273 A CA -0.788 51.350 52.037 0.170 0.000 0.710 273 A CB 1.101 20.175 19.000 0.124 0.000 1.282 273 A HN 0.104 nan 8.150 nan 0.000 0.399 274 L N 0.000 121.270 121.223 0.078 0.000 2.949 274 L HA 0.000 4.352 4.340 0.021 0.000 0.249 274 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 274 L CB 0.000 42.089 42.059 0.050 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502