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 2zmx_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 DALEHHH 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 0.000 174.747 174.700 0.079 0.000 1.109 2 T CA 0.000 62.142 62.100 0.070 0.000 1.349 2 T CB 0.000 68.907 68.868 0.065 0.000 0.612 3 V N 2.473 122.421 119.914 0.055 0.000 2.370 3 V HA 0.553 4.681 4.120 0.013 0.000 0.283 3 V C 0.172 176.301 176.094 0.058 0.000 1.023 3 V CA -0.883 61.456 62.300 0.065 0.000 0.857 3 V CB 1.393 33.260 31.823 0.073 0.000 0.985 3 V HN 0.339 nan 8.190 nan 0.000 0.443 4 R N 4.071 124.605 120.500 0.057 0.000 2.221 4 R HA 0.503 4.851 4.340 0.013 0.000 0.327 4 R C -0.505 175.987 176.300 0.320 0.000 1.033 4 R CA -0.487 55.692 56.100 0.132 0.000 0.887 4 R CB 1.295 31.637 30.300 0.070 0.000 1.057 4 R HN 0.623 nan 8.270 nan 0.000 0.455 5 K N 1.553 122.038 120.400 0.142 0.000 2.208 5 K HA 0.178 4.506 4.320 0.013 0.000 0.247 5 K C -0.151 176.167 176.600 -0.469 0.000 0.953 5 K CA -1.018 55.268 56.287 -0.001 0.000 0.837 5 K CB 1.224 33.701 32.500 -0.039 0.000 1.131 5 K HN 0.346 nan 8.250 nan 0.000 0.431 6 N N 2.477 120.721 118.700 -0.759 0.000 2.440 6 N HA -0.097 4.651 4.740 0.013 0.000 0.265 6 N C 0.800 176.041 175.510 -0.449 0.000 1.239 6 N CA 0.464 52.892 53.050 -1.037 0.000 0.909 6 N CB 1.117 39.301 38.487 -0.504 0.000 1.066 6 N HN 0.590 nan 8.380 nan 0.000 0.474 7 Q N 4.281 123.870 119.800 -0.353 0.000 2.197 7 Q HA -0.210 4.138 4.340 0.013 0.000 0.211 7 Q C 1.478 177.476 176.000 -0.004 0.000 0.993 7 Q CA 2.477 58.232 55.803 -0.080 0.000 0.883 7 Q CB -0.603 28.074 28.738 -0.101 0.000 0.916 7 Q HN 0.587 nan 8.270 nan 0.000 0.418 8 A N 0.450 123.225 122.820 -0.075 0.000 2.121 8 A HA -0.061 4.267 4.320 0.013 0.000 0.218 8 A C 2.106 179.669 177.584 -0.036 0.000 1.154 8 A CA 1.442 53.459 52.037 -0.032 0.000 0.679 8 A CB -0.744 18.232 19.000 -0.040 0.000 0.795 8 A HN 0.659 nan 8.150 nan 0.000 0.458 9 T N -2.697 111.816 114.554 -0.069 0.000 3.069 9 T HA 0.412 4.770 4.350 0.013 0.000 0.252 9 T C 0.479 175.137 174.700 -0.069 0.000 1.053 9 T CA -0.349 61.715 62.100 -0.060 0.000 0.964 9 T CB -0.445 68.387 68.868 -0.059 0.000 1.005 9 T HN 0.200 nan 8.240 nan 0.000 0.532 10 L N 3.531 124.698 121.223 -0.094 0.000 2.461 10 L HA 0.278 4.626 4.340 0.013 0.000 0.272 10 L C 1.277 178.073 176.870 -0.123 0.000 1.197 10 L CA -0.476 54.284 54.840 -0.134 0.000 0.836 10 L CB 0.481 42.395 42.059 -0.242 0.000 1.105 10 L HN 0.378 nan 8.230 nan 0.000 0.477 11 T N -0.641 113.848 114.554 -0.108 0.000 2.828 11 T HA 0.295 4.653 4.350 0.013 0.000 0.290 11 T C 1.217 175.846 174.700 -0.119 0.000 1.019 11 T CA -0.212 61.834 62.100 -0.089 0.000 1.031 11 T CB 1.445 70.275 68.868 -0.063 0.000 1.001 11 T HN 0.654 nan 8.240 nan 0.000 0.531 12 A N 0.716 123.481 122.820 -0.092 0.000 1.917 12 A HA -0.157 4.171 4.320 0.013 0.000 0.219 12 A C 2.024 179.550 177.584 -0.096 0.000 1.182 12 A CA 2.290 54.269 52.037 -0.097 0.000 0.633 12 A CB -1.384 17.579 19.000 -0.063 0.000 0.819 12 A HN 1.022 nan 8.150 nan 0.000 0.448 13 D N -0.791 119.565 120.400 -0.073 0.000 2.117 13 D HA -0.139 4.509 4.640 0.013 0.000 0.197 13 D C 1.978 178.238 176.300 -0.066 0.000 0.987 13 D CA 1.607 55.571 54.000 -0.059 0.000 0.829 13 D CB -0.132 40.642 40.800 -0.043 0.000 0.961 13 D HN 0.640 nan 8.370 nan 0.000 0.460 14 E N -0.163 119.986 120.200 -0.085 0.000 2.106 14 E HA -0.151 4.207 4.350 0.013 0.000 0.192 14 E C 2.112 178.641 176.600 -0.118 0.000 0.984 14 E CA 0.710 57.059 56.400 -0.085 0.000 0.806 14 E CB 0.083 29.721 29.700 -0.104 0.000 0.750 14 E HN 0.268 nan 8.360 nan 0.000 0.458 15 K N 0.630 120.886 120.400 -0.240 0.000 2.026 15 K HA -0.173 4.155 4.320 0.013 0.000 0.208 15 K C 2.295 178.819 176.600 -0.127 0.000 1.048 15 K CA 1.103 57.164 56.287 -0.376 0.000 0.929 15 K CB -0.155 32.019 32.500 -0.543 0.000 0.713 15 K HN -0.018 nan 8.250 nan 0.000 0.439 16 R N 1.413 121.854 120.500 -0.098 0.000 2.083 16 R HA -0.152 4.196 4.340 0.013 0.000 0.237 16 R C 2.170 178.460 176.300 -0.016 0.000 1.137 16 R CA 1.634 57.704 56.100 -0.050 0.000 0.951 16 R CB -0.027 30.242 30.300 -0.051 0.000 0.851 16 R HN 0.121 nan 8.270 nan 0.000 0.434 17 R N -0.703 119.795 120.500 -0.003 0.000 2.092 17 R HA -0.132 4.216 4.340 0.013 0.000 0.231 17 R C 2.208 178.538 176.300 0.050 0.000 1.119 17 R CA 1.508 57.615 56.100 0.012 0.000 0.970 17 R CB -0.458 29.848 30.300 0.011 0.000 0.864 17 R HN 0.252 nan 8.270 nan 0.000 0.440 18 F N 1.245 121.168 119.950 -0.045 0.000 2.075 18 F HA -0.208 4.323 4.527 0.007 0.000 0.297 18 F C 2.032 177.878 175.800 0.078 0.000 1.113 18 F CA 1.340 59.345 58.000 0.009 0.000 1.218 18 F CB -0.388 38.620 39.000 0.015 0.000 0.984 18 F HN -0.292 nan 8.300 nan 0.000 0.472 19 V N 0.815 120.766 119.914 0.061 0.000 2.287 19 V HA -0.351 3.777 4.120 0.013 0.000 0.248 19 V C 2.775 178.827 176.094 -0.070 0.000 1.053 19 V CA 2.006 64.311 62.300 0.009 0.000 1.027 19 V CB -1.628 30.207 31.823 0.020 0.000 0.646 19 V HN 0.530 nan 8.190 nan 0.000 0.447 20 A N -0.269 122.517 122.820 -0.057 0.000 1.902 20 A HA -0.084 4.244 4.320 0.013 0.000 0.217 20 A C 2.407 179.962 177.584 -0.047 0.000 1.181 20 A CA 2.011 54.021 52.037 -0.045 0.000 0.623 20 A CB -0.738 18.241 19.000 -0.035 0.000 0.818 20 A HN 0.583 nan 8.150 nan 0.000 0.443 21 A N -0.613 122.152 122.820 -0.091 0.000 1.933 21 A HA 0.025 4.353 4.320 0.013 0.000 0.218 21 A C 2.217 179.736 177.584 -0.107 0.000 1.175 21 A CA 1.710 53.681 52.037 -0.110 0.000 0.628 21 A CB -0.835 18.078 19.000 -0.145 0.000 0.814 21 A HN 0.361 nan 8.150 nan 0.000 0.444 22 V N 0.131 119.951 119.914 -0.156 0.000 2.358 22 V HA -0.235 3.893 4.120 0.013 0.000 0.246 22 V C 2.530 178.755 176.094 0.219 0.000 1.047 22 V CA 1.856 64.170 62.300 0.024 0.000 1.035 22 V CB -0.679 31.118 31.823 -0.044 0.000 0.658 22 V HN 0.573 nan 8.190 nan 0.000 0.452 23 L N -0.075 121.259 121.223 0.185 0.000 2.131 23 L HA -0.170 4.178 4.340 0.013 0.000 0.210 23 L C 2.615 179.581 176.870 0.161 0.000 1.092 23 L CA 1.600 56.586 54.840 0.243 0.000 0.759 23 L CB -0.466 41.667 42.059 0.123 0.000 0.903 23 L HN 0.402 nan 8.230 nan 0.000 0.435 24 E N 0.850 121.105 120.200 0.091 0.000 2.072 24 E HA -0.166 4.192 4.350 0.013 0.000 0.190 24 E C 2.186 178.843 176.600 0.095 0.000 0.982 24 E CA 1.168 57.609 56.400 0.069 0.000 0.803 24 E CB -0.239 29.478 29.700 0.027 0.000 0.755 24 E HN 0.366 nan 8.360 nan 0.000 0.453 25 L N 0.196 121.492 121.223 0.121 0.000 2.079 25 L HA -0.190 4.158 4.340 0.013 0.000 0.210 25 L C 2.500 179.525 176.870 0.259 0.000 1.081 25 L CA 1.552 56.508 54.840 0.194 0.000 0.752 25 L CB -0.494 41.719 42.059 0.257 0.000 0.896 25 L HN 0.128 nan 8.230 nan 0.000 0.433 26 K N 0.627 121.163 120.400 0.226 0.000 2.002 26 K HA -0.197 4.131 4.320 0.013 0.000 0.209 26 K C 2.272 178.915 176.600 0.071 0.000 1.048 26 K CA 1.350 57.688 56.287 0.086 0.000 0.930 26 K CB -0.247 32.209 32.500 -0.073 0.000 0.714 26 K HN -0.005 nan 8.250 nan 0.000 0.438 27 R N 0.313 120.865 120.500 0.086 0.000 2.103 27 R HA -0.135 4.213 4.340 0.013 0.000 0.242 27 R C 1.926 178.263 176.300 0.061 0.000 1.142 27 R CA 2.126 58.265 56.100 0.065 0.000 0.960 27 R CB -0.471 29.868 30.300 0.065 0.000 0.858 27 R HN 0.450 nan 8.270 nan 0.000 0.439 28 S N -1.619 114.127 115.700 0.076 0.000 2.561 28 S HA 0.099 4.577 4.470 0.013 0.000 0.225 28 S C 1.330 175.976 174.600 0.076 0.000 0.977 28 S CA 0.682 58.924 58.200 0.069 0.000 0.926 28 S CB 0.510 63.752 63.200 0.070 0.000 0.769 28 S HN 0.634 nan 8.310 nan 0.000 0.533 29 G N 1.709 110.565 108.800 0.093 0.000 2.195 29 G HA2 -0.300 3.668 3.960 0.013 0.000 0.246 29 G HA3 -0.300 3.668 3.960 0.013 0.000 0.246 29 G C 1.030 176.012 174.900 0.137 0.000 0.984 29 G CA 0.265 45.422 45.100 0.095 0.000 0.633 29 G HN 0.526 nan 8.290 nan 0.000 0.525 30 R N -1.097 119.509 120.500 0.177 0.000 2.090 30 R HA 0.081 4.429 4.340 0.013 0.000 0.228 30 R C 2.158 178.688 176.300 0.383 0.000 1.110 30 R CA 1.355 57.587 56.100 0.218 0.000 0.973 30 R CB -0.353 30.081 30.300 0.224 0.000 0.869 30 R HN 0.481 nan 8.270 nan 0.000 0.440 31 Y N 2.298 122.779 120.300 0.302 0.000 2.128 31 Y HA -0.263 4.295 4.550 0.012 0.000 0.284 31 Y C 1.720 177.841 175.900 0.367 0.000 1.154 31 Y CA 1.776 60.128 58.100 0.419 0.000 1.149 31 Y CB -0.116 38.495 38.460 0.252 0.000 0.976 31 Y HN 0.003 nan 8.280 nan 0.000 0.505 32 D N -0.100 120.524 120.400 0.374 0.000 2.263 32 D HA -0.145 4.503 4.640 0.013 0.000 0.208 32 D C 1.878 178.283 176.300 0.174 0.000 0.971 32 D CA 1.118 55.262 54.000 0.239 0.000 0.867 32 D CB -0.091 40.790 40.800 0.134 0.000 0.929 32 D HN 0.474 nan 8.370 nan 0.000 0.492 33 E N -0.297 119.984 120.200 0.134 0.000 2.208 33 E HA -0.077 4.281 4.350 0.013 0.000 0.193 33 E C 2.004 178.626 176.600 0.037 0.000 0.988 33 E CA 0.199 56.621 56.400 0.037 0.000 0.828 33 E CB -0.320 29.343 29.700 -0.062 0.000 0.763 33 E HN 0.405 nan 8.360 nan 0.000 0.478 34 F N 0.601 120.635 119.950 0.140 0.000 2.146 34 F HA -0.179 4.352 4.527 0.007 0.000 0.298 34 F C 2.458 178.442 175.800 0.307 0.000 1.096 34 F CA 0.731 58.881 58.000 0.250 0.000 1.275 34 F CB -0.625 38.415 39.000 0.068 0.000 1.008 34 F HN -0.143 nan 8.300 nan 0.000 0.480 35 V N 0.099 120.192 119.914 0.299 0.000 2.332 35 V HA -0.314 3.814 4.120 0.013 0.000 0.248 35 V C 2.487 178.711 176.094 0.216 0.000 1.055 35 V CA 2.050 64.468 62.300 0.195 0.000 1.038 35 V CB -0.697 31.219 31.823 0.155 0.000 0.651 35 V HN 0.263 nan 8.190 nan 0.000 0.450 36 R N -0.294 120.315 120.500 0.182 0.000 2.066 36 R HA -0.147 4.201 4.340 0.013 0.000 0.232 36 R C 2.490 178.891 176.300 0.169 0.000 1.131 36 R CA 1.985 58.167 56.100 0.136 0.000 0.955 36 R CB -0.491 29.863 30.300 0.089 0.000 0.851 36 R HN 0.541 nan 8.270 nan 0.000 0.432 37 T N 0.063 114.752 114.554 0.225 0.000 2.684 37 T HA -0.220 4.138 4.350 0.013 0.000 0.267 37 T C 1.623 176.521 174.700 0.329 0.000 1.036 37 T CA 1.504 63.772 62.100 0.281 0.000 1.148 37 T CB -0.486 68.567 68.868 0.309 0.000 0.863 37 T HN 0.426 nan 8.240 nan 0.000 0.436 38 H N 1.011 120.205 119.070 0.208 0.000 2.319 38 H HA -0.097 4.466 4.556 0.012 0.000 0.299 38 H C 2.469 177.873 175.328 0.126 0.000 1.092 38 H CA 1.867 57.980 56.048 0.109 0.000 1.302 38 H CB -0.232 29.565 29.762 0.059 0.000 1.373 38 H HN 0.250 nan 8.280 nan 0.000 0.497 39 N N 0.663 119.449 118.700 0.143 0.000 2.104 39 N HA -0.146 4.602 4.740 0.013 0.000 0.190 39 N C 1.883 177.374 175.510 -0.032 0.000 1.024 39 N CA 1.676 54.753 53.050 0.045 0.000 0.853 39 N CB -0.108 38.423 38.487 0.074 0.000 1.008 39 N HN 0.484 nan 8.380 nan 0.000 0.424 40 E N -1.259 118.940 120.200 -0.001 0.000 2.077 40 E HA -0.154 4.204 4.350 0.013 0.000 0.193 40 E C 1.636 178.097 176.600 -0.232 0.000 0.989 40 E CA 1.053 57.385 56.400 -0.113 0.000 0.800 40 E CB -0.196 29.438 29.700 -0.110 0.000 0.746 40 E HN 0.419 nan 8.360 nan 0.000 0.452 41 F N 0.380 120.206 119.950 -0.207 0.000 2.163 41 F HA -0.082 4.455 4.527 0.017 0.000 0.297 41 F C 2.242 177.872 175.800 -0.285 0.000 1.094 41 F CA 0.733 58.560 58.000 -0.288 0.000 1.290 41 F CB -0.019 38.667 39.000 -0.523 0.000 1.017 41 F HN -0.004 nan 8.300 nan 0.000 0.483 42 I N -0.437 119.995 120.570 -0.231 0.000 2.546 42 I HA -0.263 3.915 4.170 0.013 0.000 0.255 42 I C 1.949 177.930 176.117 -0.227 0.000 1.163 42 I CA 1.061 62.125 61.300 -0.393 0.000 1.457 42 I CB -0.027 37.622 38.000 -0.585 0.000 1.092 42 I HN 0.127 nan 8.210 nan 0.000 0.434 43 M N -1.022 118.474 119.600 -0.174 0.000 2.506 43 M HA -0.052 4.436 4.480 0.013 0.000 0.260 43 M C 1.806 178.018 176.300 -0.147 0.000 1.104 43 M CA 0.867 56.084 55.300 -0.138 0.000 1.112 43 M CB 0.143 32.676 32.600 -0.111 0.000 1.401 43 M HN 0.107 nan 8.290 nan 0.000 0.473 44 S N -1.030 114.560 115.700 -0.184 0.000 2.497 44 S HA 0.064 4.542 4.470 0.013 0.000 0.221 44 S C 0.237 174.746 174.600 -0.152 0.000 1.037 44 S CA -0.191 57.896 58.200 -0.187 0.000 0.920 44 S CB 0.134 63.169 63.200 -0.276 0.000 0.800 44 S HN 0.332 nan 8.310 nan 0.000 0.505 45 D N 3.844 124.169 120.400 -0.126 0.000 2.472 45 D HA 0.199 4.847 4.640 0.013 0.000 0.248 45 D C 0.302 176.543 176.300 -0.100 0.000 1.174 45 D CA 0.770 54.724 54.000 -0.076 0.000 0.883 45 D CB 0.660 41.461 40.800 0.000 0.000 1.149 45 D HN 0.378 nan 8.370 nan 0.000 0.488 46 T N -1.241 113.254 114.554 -0.099 0.000 2.906 46 T HA 0.242 4.600 4.350 0.013 0.000 0.295 46 T C 0.621 175.247 174.700 -0.124 0.000 1.061 46 T CA -0.927 61.099 62.100 -0.123 0.000 1.000 46 T CB 1.944 70.747 68.868 -0.108 0.000 1.103 46 T HN -0.055 nan 8.240 nan 0.000 0.486 47 D N 1.194 121.496 120.400 -0.164 0.000 2.263 47 D HA -0.050 4.598 4.640 0.013 0.000 0.208 47 D C 1.847 178.085 176.300 -0.103 0.000 0.971 47 D CA 1.580 55.485 54.000 -0.159 0.000 0.867 47 D CB 0.064 40.741 40.800 -0.205 0.000 0.929 47 D HN 0.715 nan 8.370 nan 0.000 0.492 48 S N -1.308 114.338 115.700 -0.090 0.000 2.578 48 S HA 0.452 4.930 4.470 0.013 0.000 0.231 48 S C 0.775 175.347 174.600 -0.048 0.000 0.994 48 S CA -0.114 58.048 58.200 -0.063 0.000 0.956 48 S CB 1.225 64.387 63.200 -0.064 0.000 0.870 48 S HN 0.168 nan 8.310 nan 0.000 0.494 49 G N 0.702 109.472 108.800 -0.050 0.000 2.976 49 G HA2 0.490 4.458 3.960 0.013 0.000 0.276 49 G HA3 0.490 4.458 3.960 0.013 0.000 0.276 49 G C -1.486 173.395 174.900 -0.031 0.000 1.207 49 G CA -0.766 44.311 45.100 -0.039 0.000 0.803 49 G HN 0.307 nan 8.290 nan 0.000 0.572 50 E N 0.535 120.716 120.200 -0.031 0.000 2.415 50 E HA 0.295 4.653 4.350 0.013 0.000 0.263 50 E C -0.071 176.516 176.600 -0.023 0.000 0.995 50 E CA 0.077 56.466 56.400 -0.019 0.000 0.915 50 E CB 0.290 29.975 29.700 -0.025 0.000 0.951 50 E HN 0.487 nan 8.360 nan 0.000 0.449 51 R N 2.508 123.010 120.500 0.004 0.000 2.522 51 R HA 0.366 4.714 4.340 0.013 0.000 0.283 51 R C -0.679 175.645 176.300 0.039 0.000 1.074 51 R CA -0.814 55.290 56.100 0.007 0.000 0.925 51 R CB 1.647 31.942 30.300 -0.008 0.000 1.205 51 R HN 0.430 nan 8.270 nan 0.000 0.436 52 T N 0.926 115.498 114.554 0.030 0.000 3.250 52 T HA 0.142 4.500 4.350 0.013 0.000 0.265 52 T C 1.387 175.938 174.700 -0.248 0.000 0.973 52 T CA 0.682 62.788 62.100 0.011 0.000 1.040 52 T CB 0.404 69.347 68.868 0.125 0.000 1.167 52 T HN 0.721 nan 8.240 nan 0.000 0.471 53 G N 0.437 108.903 108.800 -0.556 0.000 2.603 53 G HA2 0.201 4.168 3.960 0.013 0.000 0.214 53 G HA3 0.201 4.168 3.960 0.013 0.000 0.214 53 G C 0.197 174.675 174.900 -0.703 0.000 1.140 53 G CA 0.296 44.604 45.100 -1.319 0.000 0.800 53 G HN 0.477 nan 8.290 nan 0.000 0.533 54 H N -2.512 116.566 119.070 0.014 0.000 2.990 54 H HA 0.467 5.032 4.556 0.014 0.000 0.343 54 H C 0.150 175.511 175.328 0.056 0.000 1.270 54 H CA -0.655 55.505 56.048 0.188 0.000 1.118 54 H CB 0.846 30.700 29.762 0.153 0.000 1.861 54 H HN 0.164 nan 8.280 nan 0.000 0.544 55 R N -0.004 120.581 120.500 0.142 0.000 3.416 55 R HA -0.164 4.184 4.340 0.013 0.000 0.263 55 R C -1.172 175.108 176.300 -0.033 0.000 1.053 55 R CA 0.856 56.936 56.100 -0.034 0.000 0.705 55 R CB -2.880 27.280 30.300 -0.233 0.000 1.124 55 R HN 0.824 nan 8.270 nan 0.000 0.444 56 S N -3.254 112.464 115.700 0.029 0.000 2.597 56 S HA 0.465 4.943 4.470 0.013 0.000 0.274 56 S C -2.511 172.149 174.600 0.101 0.000 1.132 56 S CA -0.956 57.283 58.200 0.066 0.000 0.835 56 S CB 2.252 65.496 63.200 0.073 0.000 1.092 56 S HN -0.103 nan 8.310 nan 0.000 0.457 57 P HA -0.089 nan 4.420 nan 0.000 0.218 57 P C 1.385 178.869 177.300 0.307 0.000 1.148 57 P CA 1.873 65.034 63.100 0.100 0.000 0.822 57 P CB -0.397 31.235 31.700 -0.113 0.000 0.784 58 S N -1.707 114.190 115.700 0.329 0.000 2.607 58 S HA -0.079 4.399 4.470 0.013 0.000 0.224 58 S C 1.657 176.441 174.600 0.306 0.000 0.969 58 S CA -0.216 58.210 58.200 0.377 0.000 0.927 58 S CB -1.622 61.772 63.200 0.323 0.000 0.772 58 S HN -0.019 nan 8.310 nan 0.000 0.533 59 F N 2.665 122.669 119.950 0.089 0.000 2.087 59 F HA -0.171 4.366 4.527 0.018 0.000 0.299 59 F C 1.637 177.527 175.800 0.150 0.000 1.100 59 F CA 1.470 59.513 58.000 0.072 0.000 1.226 59 F CB -0.464 38.504 39.000 -0.053 0.000 0.983 59 F HN 0.205 nan 8.300 nan 0.000 0.479 60 L N 0.527 121.637 121.223 -0.188 0.000 2.023 60 L HA -0.084 4.264 4.340 0.013 0.000 0.205 60 L C -0.278 176.466 176.870 -0.210 0.000 1.073 60 L CA 1.205 55.746 54.840 -0.498 0.000 0.745 60 L CB -2.133 39.291 42.059 -1.058 0.000 0.900 60 L HN 0.094 nan 8.230 nan 0.000 0.435 61 P HA -0.227 nan 4.420 nan 0.000 0.218 61 P C 1.316 178.730 177.300 0.189 0.000 1.149 61 P CA 1.397 64.633 63.100 0.228 0.000 0.817 61 P CB -0.114 31.705 31.700 0.198 0.000 0.785 62 W N 0.877 122.206 121.300 0.048 0.000 2.355 62 W HA -0.186 4.489 4.660 0.025 0.000 0.309 62 W C 2.375 178.921 176.519 0.046 0.000 1.206 62 W CA 1.768 59.157 57.345 0.074 0.000 1.284 62 W CB -0.922 28.519 29.460 -0.031 0.000 1.145 62 W HN 0.040 nan 8.180 nan 0.000 0.502 63 H N -0.966 118.289 119.070 0.309 0.000 2.457 63 H HA -0.053 4.510 4.556 0.012 0.000 0.294 63 H C 2.180 177.622 175.328 0.190 0.000 1.064 63 H CA 1.971 58.162 56.048 0.237 0.000 1.330 63 H CB -0.237 29.506 29.762 -0.032 0.000 1.395 63 H HN 0.093 nan 8.280 nan 0.000 0.541 64 R N 0.568 121.224 120.500 0.259 0.000 2.073 64 R HA -0.157 4.191 4.340 0.013 0.000 0.234 64 R C 2.231 178.539 176.300 0.012 0.000 1.134 64 R CA 1.505 57.742 56.100 0.228 0.000 0.952 64 R CB 0.063 30.568 30.300 0.341 0.000 0.850 64 R HN 0.089 nan 8.270 nan 0.000 0.433 65 R N -0.195 120.191 120.500 -0.191 0.000 2.090 65 R HA -0.105 4.243 4.340 0.013 0.000 0.228 65 R C 1.919 178.063 176.300 -0.260 0.000 1.110 65 R CA 1.476 57.271 56.100 -0.508 0.000 0.973 65 R CB -0.911 28.689 30.300 -1.167 0.000 0.869 65 R HN 0.278 nan 8.270 nan 0.000 0.440 66 F N 0.253 120.051 119.950 -0.254 0.000 2.126 66 F HA -0.132 4.405 4.527 0.017 0.000 0.299 66 F C 1.548 177.502 175.800 0.256 0.000 1.096 66 F CA 1.371 59.392 58.000 0.036 0.000 1.255 66 F CB -0.437 38.430 39.000 -0.222 0.000 0.997 66 F HN 0.053 nan 8.300 nan 0.000 0.479 67 L N -0.227 121.163 121.223 0.278 0.000 2.083 67 L HA -0.194 4.154 4.340 0.013 0.000 0.209 67 L C 2.396 179.297 176.870 0.051 0.000 1.083 67 L CA 1.391 56.372 54.840 0.235 0.000 0.752 67 L CB -0.972 41.274 42.059 0.311 0.000 0.899 67 L HN 0.170 nan 8.230 nan 0.000 0.433 68 L N -0.963 120.254 121.223 -0.009 0.000 2.046 68 L HA -0.230 4.118 4.340 0.013 0.000 0.208 68 L C 2.188 179.024 176.870 -0.055 0.000 1.077 68 L CA 1.076 55.873 54.840 -0.073 0.000 0.747 68 L CB -0.589 41.359 42.059 -0.185 0.000 0.896 68 L HN 0.272 nan 8.230 nan 0.000 0.432 69 D N -0.377 120.023 120.400 0.000 0.000 2.123 69 D HA -0.245 4.403 4.640 0.013 0.000 0.196 69 D C 1.883 178.222 176.300 0.064 0.000 0.992 69 D CA 1.323 55.397 54.000 0.123 0.000 0.833 69 D CB -0.266 40.751 40.800 0.362 0.000 0.954 69 D HN 0.205 nan 8.370 nan 0.000 0.455 70 F N 1.551 121.285 119.950 -0.359 0.000 2.146 70 F HA -0.108 4.432 4.527 0.021 0.000 0.298 70 F C 2.304 177.765 175.800 -0.564 0.000 1.096 70 F CA 1.417 58.850 58.000 -0.946 0.000 1.275 70 F CB -0.080 37.876 39.000 -1.739 0.000 1.008 70 F HN -0.100 nan 8.300 nan 0.000 0.480 71 E N -0.272 119.705 120.200 -0.372 0.000 2.110 71 E HA -0.271 4.087 4.350 0.013 0.000 0.193 71 E C 2.124 178.569 176.600 -0.259 0.000 0.988 71 E CA 1.482 57.696 56.400 -0.309 0.000 0.804 71 E CB -0.140 29.475 29.700 -0.142 0.000 0.745 71 E HN 0.593 nan 8.360 nan 0.000 0.458 72 Q N -0.268 119.429 119.800 -0.172 0.000 2.119 72 Q HA -0.114 4.234 4.340 0.013 0.000 0.201 72 Q C 2.119 178.037 176.000 -0.137 0.000 0.972 72 Q CA 1.251 56.992 55.803 -0.104 0.000 0.847 72 Q CB -0.070 28.648 28.738 -0.034 0.000 0.903 72 Q HN 0.316 nan 8.270 nan 0.000 0.433 73 A N 0.780 123.479 122.820 -0.202 0.000 1.898 73 A HA -0.140 4.188 4.320 0.013 0.000 0.216 73 A C 2.042 179.453 177.584 -0.288 0.000 1.181 73 A CA 0.954 52.878 52.037 -0.188 0.000 0.620 73 A CB -0.610 18.316 19.000 -0.122 0.000 0.819 73 A HN 0.282 nan 8.150 nan 0.000 0.442 74 L N -0.887 120.040 121.223 -0.494 0.000 2.042 74 L HA -0.274 4.074 4.340 0.013 0.000 0.210 74 L C 2.824 179.570 176.870 -0.206 0.000 1.076 74 L CA 1.732 56.330 54.840 -0.403 0.000 0.749 74 L CB -0.567 41.215 42.059 -0.460 0.000 0.893 74 L HN 0.475 nan 8.230 nan 0.000 0.432 75 Q N -0.630 119.070 119.800 -0.167 0.000 2.291 75 Q HA -0.150 4.198 4.340 0.013 0.000 0.205 75 Q C 2.365 178.324 176.000 -0.069 0.000 0.970 75 Q CA 1.473 57.222 55.803 -0.091 0.000 0.876 75 Q CB -0.036 28.662 28.738 -0.067 0.000 0.935 75 Q HN 0.605 nan 8.270 nan 0.000 0.455 76 S N -0.835 114.819 115.700 -0.076 0.000 2.453 76 S HA -0.063 4.415 4.470 0.013 0.000 0.231 76 S C 1.865 176.440 174.600 -0.042 0.000 1.005 76 S CA 0.814 58.987 58.200 -0.046 0.000 0.949 76 S CB -0.092 63.088 63.200 -0.034 0.000 0.774 76 S HN 0.135 nan 8.310 nan 0.000 0.510 77 V N 1.142 121.020 119.914 -0.060 0.000 2.500 77 V HA 0.184 4.312 4.120 0.013 0.000 0.243 77 V C 0.547 176.616 176.094 -0.041 0.000 1.039 77 V CA 1.303 63.574 62.300 -0.047 0.000 1.053 77 V CB -0.383 31.404 31.823 -0.060 0.000 0.695 77 V HN 0.550 nan 8.190 nan 0.000 0.463 78 D N -0.814 119.556 120.400 -0.049 0.000 2.478 78 D HA 0.157 4.805 4.640 0.013 0.000 0.240 78 D C 0.890 177.171 176.300 -0.032 0.000 1.364 78 D CA 0.444 54.424 54.000 -0.034 0.000 0.987 78 D CB 1.756 42.538 40.800 -0.030 0.000 1.328 78 D HN 0.164 nan 8.370 nan 0.000 0.584 79 S N 1.399 117.085 115.700 -0.024 0.000 2.507 79 S HA -0.148 4.330 4.470 0.013 0.000 0.235 79 S C 1.651 176.243 174.600 -0.013 0.000 0.988 79 S CA 1.042 59.230 58.200 -0.020 0.000 0.944 79 S CB -0.226 62.966 63.200 -0.014 0.000 0.762 79 S HN 0.370 nan 8.310 nan 0.000 0.526 80 S N 0.415 116.110 115.700 -0.009 0.000 2.527 80 S HA 0.192 4.670 4.470 0.013 0.000 0.222 80 S C 0.524 175.129 174.600 0.007 0.000 0.985 80 S CA -0.288 57.911 58.200 -0.002 0.000 0.921 80 S CB -0.479 62.719 63.200 -0.003 0.000 0.772 80 S HN 0.289 nan 8.310 nan 0.000 0.529 81 V N 3.398 123.317 119.914 0.009 0.000 2.583 81 V HA 0.492 4.620 4.120 0.013 0.000 0.287 81 V C 0.653 176.768 176.094 0.034 0.000 1.051 81 V CA 0.084 62.410 62.300 0.043 0.000 1.010 81 V CB 0.880 32.734 31.823 0.051 0.000 0.988 81 V HN 0.693 nan 8.190 nan 0.000 0.478 82 T N 2.520 117.107 114.554 0.055 0.000 2.916 82 T HA 0.673 5.031 4.350 0.013 0.000 0.292 82 T C -0.579 174.162 174.700 0.069 0.000 1.064 82 T CA -0.919 61.199 62.100 0.029 0.000 1.011 82 T CB 1.296 70.165 68.868 0.002 0.000 1.152 82 T HN 0.298 nan 8.240 nan 0.000 0.510 83 L N 2.845 124.097 121.223 0.049 0.000 2.418 83 L HA 0.350 4.698 4.340 0.013 0.000 0.274 83 L C -1.918 174.982 176.870 0.048 0.000 1.135 83 L CA -1.832 53.074 54.840 0.111 0.000 0.870 83 L CB 0.536 42.686 42.059 0.151 0.000 1.154 83 L HN 0.526 nan 8.230 nan 0.000 0.462 84 P HA 0.207 nan 4.420 nan 0.000 0.278 84 P C -1.492 175.870 177.300 0.104 0.000 1.258 84 P CA -0.289 62.778 63.100 -0.055 0.000 0.811 84 P CB 0.704 32.294 31.700 -0.184 0.000 1.063 85 Y N -2.009 118.357 120.300 0.110 0.000 2.509 85 Y HA 0.699 5.255 4.550 0.009 0.000 0.341 85 Y C -1.216 174.754 175.900 0.117 0.000 1.038 85 Y CA -1.535 56.662 58.100 0.162 0.000 1.089 85 Y CB 1.016 39.615 38.460 0.231 0.000 1.241 85 Y HN 0.382 nan 8.280 nan 0.000 0.468 86 W N 5.117 126.456 121.300 0.064 0.000 2.278 86 W HA 0.365 5.031 4.660 0.010 0.000 0.317 86 W C -1.072 175.106 176.519 -0.569 0.000 1.030 86 W CA -1.680 55.553 57.345 -0.186 0.000 1.334 86 W CB 1.044 30.441 29.460 -0.105 0.000 1.215 86 W HN 0.697 nan 8.180 nan 0.000 0.405 87 D N 6.637 126.627 120.400 -0.684 0.000 2.435 87 D HA -0.000 4.648 4.640 0.013 0.000 0.230 87 D C 1.277 176.905 176.300 -1.120 0.000 1.215 87 D CA -0.402 52.649 54.000 -1.581 0.000 0.947 87 D CB 0.122 40.355 40.800 -0.944 0.000 1.048 87 D HN 0.645 nan 8.370 nan 0.000 0.512 88 W N 2.787 123.368 121.300 -1.199 0.000 2.825 88 W HA -0.061 4.607 4.660 0.013 0.000 0.243 88 W C 1.212 177.410 176.519 -0.535 0.000 1.293 88 W CA 0.331 57.003 57.345 -1.122 0.000 1.403 88 W CB -1.146 27.349 29.460 -1.608 0.000 1.134 88 W HN 0.408 nan 8.180 nan 0.000 0.666 89 S N 0.763 116.340 115.700 -0.205 0.000 2.461 89 S HA 0.208 4.686 4.470 0.013 0.000 0.228 89 S C 1.886 176.446 174.600 -0.067 0.000 1.005 89 S CA 0.827 59.014 58.200 -0.022 0.000 0.942 89 S CB -0.203 63.003 63.200 0.010 0.000 0.776 89 S HN 0.179 nan 8.310 nan 0.000 0.514 90 A N 1.408 124.152 122.820 -0.127 0.000 1.970 90 A HA 0.292 4.620 4.320 0.013 0.000 0.204 90 A C 0.647 178.238 177.584 0.012 0.000 1.325 90 A CA 0.180 52.184 52.037 -0.055 0.000 0.767 90 A CB 0.160 19.113 19.000 -0.079 0.000 0.949 90 A HN 0.445 nan 8.150 nan 0.000 0.481 91 D N 1.032 121.464 120.400 0.052 0.000 2.524 91 D HA 0.212 4.860 4.640 0.013 0.000 0.222 91 D C 0.480 176.975 176.300 0.325 0.000 1.142 91 D CA -0.076 54.044 54.000 0.200 0.000 0.973 91 D CB 0.378 41.326 40.800 0.246 0.000 1.025 91 D HN 0.599 nan 8.370 nan 0.000 0.519 92 R N -0.557 120.054 120.500 0.184 0.000 2.472 92 R HA 0.097 4.444 4.340 0.013 0.000 0.279 92 R C 0.407 176.805 176.300 0.162 0.000 0.953 92 R CA -0.241 55.913 56.100 0.089 0.000 1.088 92 R CB 0.183 30.481 30.300 -0.004 0.000 1.197 92 R HN 0.141 nan 8.270 nan 0.000 0.536 93 T N -3.074 111.650 114.554 0.283 0.000 2.926 93 T HA 0.225 4.583 4.350 0.013 0.000 0.289 93 T C 1.001 175.944 174.700 0.404 0.000 1.054 93 T CA -0.389 61.908 62.100 0.329 0.000 1.015 93 T CB 1.844 70.837 68.868 0.208 0.000 1.167 93 T HN -0.035 nan 8.240 nan 0.000 0.526 94 V N 0.404 120.481 119.914 0.272 0.000 3.305 94 V HA 0.056 4.184 4.120 0.013 0.000 0.269 94 V C 1.808 178.011 176.094 0.181 0.000 1.157 94 V CA 1.174 63.532 62.300 0.097 0.000 1.157 94 V CB -1.189 30.572 31.823 -0.104 0.000 0.772 94 V HN 0.865 nan 8.190 nan 0.000 0.498 95 R N 0.858 121.477 120.500 0.198 0.000 2.356 95 R HA 0.515 4.862 4.340 0.013 0.000 0.234 95 R C 0.770 177.188 176.300 0.197 0.000 0.929 95 R CA 0.476 56.676 56.100 0.168 0.000 1.084 95 R CB -0.446 29.921 30.300 0.112 0.000 1.105 95 R HN 0.500 nan 8.270 nan 0.000 0.515 96 A N 1.709 124.701 122.820 0.287 0.000 2.445 96 A HA 0.136 4.464 4.320 0.013 0.000 0.242 96 A C 1.385 179.030 177.584 0.102 0.000 1.075 96 A CA 0.111 52.263 52.037 0.191 0.000 0.777 96 A CB 0.569 19.687 19.000 0.197 0.000 1.013 96 A HN 0.483 nan 8.150 nan 0.000 0.493 97 S N 1.945 117.667 115.700 0.036 0.000 2.440 97 S HA -0.189 4.289 4.470 0.013 0.000 0.238 97 S C 1.674 176.248 174.600 -0.042 0.000 1.010 97 S CA 1.246 59.468 58.200 0.036 0.000 0.972 97 S CB -0.629 62.605 63.200 0.057 0.000 0.774 97 S HN 0.904 nan 8.310 nan 0.000 0.501 98 L N 0.811 121.834 121.223 -0.334 0.000 2.064 98 L HA -0.049 4.299 4.340 0.013 0.000 0.216 98 L C 1.626 178.017 176.870 -0.800 0.000 1.077 98 L CA 1.513 55.807 54.840 -0.911 0.000 0.766 98 L CB -1.102 40.061 42.059 -1.494 0.000 0.890 98 L HN 0.567 nan 8.230 nan 0.000 0.435 99 W N -0.478 120.707 121.300 -0.192 0.000 3.325 99 W HA 0.542 5.212 4.660 0.016 0.000 0.370 99 W C 0.935 177.439 176.519 -0.025 0.000 1.169 99 W CA -0.294 56.982 57.345 -0.115 0.000 1.874 99 W CB -0.497 28.912 29.460 -0.085 0.000 1.076 99 W HN 0.146 nan 8.180 nan 0.000 0.684 100 A N 1.826 124.738 122.820 0.154 0.000 2.304 100 A HA 0.262 4.590 4.320 0.013 0.000 0.271 100 A C -1.100 176.567 177.584 0.138 0.000 1.091 100 A CA -1.089 51.033 52.037 0.141 0.000 0.812 100 A CB 0.268 19.339 19.000 0.119 0.000 1.056 100 A HN -0.046 nan 8.150 nan 0.000 0.489 101 P HA -0.123 nan 4.420 nan 0.000 0.225 101 P C 0.348 177.684 177.300 0.061 0.000 1.148 101 P CA 1.402 64.545 63.100 0.072 0.000 0.779 101 P CB -0.029 31.697 31.700 0.043 0.000 0.780 102 D N -2.704 117.743 120.400 0.078 0.000 2.340 102 D HA -0.036 4.612 4.640 0.013 0.000 0.220 102 D C 0.986 177.361 176.300 0.126 0.000 1.039 102 D CA 0.032 54.065 54.000 0.055 0.000 0.866 102 D CB -0.331 40.480 40.800 0.019 0.000 0.913 102 D HN 0.078 nan 8.370 nan 0.000 0.523 103 F N 0.228 120.183 119.950 0.008 0.000 1.963 103 F HA 0.368 4.901 4.527 0.011 0.000 0.218 103 F C 0.890 176.771 175.800 0.135 0.000 1.249 103 F CA -0.266 57.760 58.000 0.043 0.000 1.294 103 F CB -0.246 38.731 39.000 -0.037 0.000 1.877 103 F HN -0.205 nan 8.300 nan 0.000 0.210 104 L N 0.521 121.876 121.223 0.220 0.000 2.693 104 L HA 0.442 4.790 4.340 0.013 0.000 0.235 104 L C 0.646 177.692 176.870 0.294 0.000 1.127 104 L CA 0.366 55.360 54.840 0.257 0.000 0.914 104 L CB -0.356 41.632 42.059 -0.117 0.000 1.193 104 L HN 0.541 nan 8.230 nan 0.000 0.502 105 G N 0.085 109.019 108.800 0.224 0.000 2.829 105 G HA2 -0.086 3.882 3.960 0.013 0.000 0.628 105 G HA3 -0.086 3.882 3.960 0.013 0.000 0.628 105 G C 0.049 175.118 174.900 0.281 0.000 1.412 105 G CA -0.524 44.699 45.100 0.204 0.000 0.864 105 G HN 0.356 nan 8.290 nan 0.000 0.544 106 G N -1.481 107.425 108.800 0.176 0.000 2.782 106 G HA2 0.760 4.727 3.960 0.013 0.000 0.201 106 G HA3 0.760 4.727 3.960 0.013 0.000 0.201 106 G C 0.600 175.466 174.900 -0.057 0.000 1.374 106 G CA 0.903 46.063 45.100 0.100 0.000 1.039 106 G HN 1.417 nan 8.290 nan 0.000 0.576 107 T N -1.166 113.278 114.554 -0.184 0.000 2.788 107 T HA 0.491 4.849 4.350 0.013 0.000 0.287 107 T C 0.862 175.492 174.700 -0.117 0.000 1.007 107 T CA 0.360 62.316 62.100 -0.240 0.000 1.005 107 T CB 0.293 68.979 68.868 -0.305 0.000 1.012 107 T HN 0.689 nan 8.240 nan 0.000 0.530 108 G N 1.406 110.143 108.800 -0.104 0.000 2.444 108 G HA2 0.477 4.444 3.960 0.013 0.000 0.268 108 G HA3 0.477 4.444 3.960 0.013 0.000 0.268 108 G C -0.101 174.771 174.900 -0.047 0.000 1.203 108 G CA -0.837 44.241 45.100 -0.037 0.000 0.835 108 G HN 0.993 nan 8.290 nan 0.000 0.543 109 R N -0.062 120.422 120.500 -0.026 0.000 2.784 109 R HA 0.214 4.562 4.340 0.013 0.000 0.266 109 R C 1.445 177.728 176.300 -0.030 0.000 1.044 109 R CA 0.359 56.440 56.100 -0.032 0.000 1.151 109 R CB 0.603 30.884 30.300 -0.031 0.000 1.037 109 R HN 0.476 nan 8.270 nan 0.000 0.478 110 S N 0.783 116.462 115.700 -0.034 0.000 2.406 110 S HA -0.164 4.314 4.470 0.013 0.000 0.228 110 S C 1.746 176.335 174.600 -0.018 0.000 1.020 110 S CA 1.202 59.383 58.200 -0.032 0.000 0.965 110 S CB -0.691 62.488 63.200 -0.035 0.000 0.798 110 S HN 0.844 nan 8.310 nan 0.000 0.488 111 T N 0.792 115.337 114.554 -0.016 0.000 2.635 111 T HA -0.173 4.184 4.350 0.013 0.000 0.267 111 T C 1.200 175.907 174.700 0.013 0.000 1.040 111 T CA 1.765 63.860 62.100 -0.007 0.000 1.156 111 T CB -0.701 68.158 68.868 -0.016 0.000 0.863 111 T HN 0.723 nan 8.240 nan 0.000 0.430 112 D N -0.576 119.841 120.400 0.028 0.000 2.539 112 D HA 0.293 4.940 4.640 0.013 0.000 0.232 112 D C 1.372 177.769 176.300 0.161 0.000 1.256 112 D CA 0.255 54.313 54.000 0.096 0.000 0.810 112 D CB -0.430 40.431 40.800 0.102 0.000 1.090 112 D HN 0.667 nan 8.370 nan 0.000 0.519 113 G N 1.396 110.248 108.800 0.086 0.000 2.168 113 G HA2 -0.389 3.579 3.960 0.013 0.000 0.263 113 G HA3 -0.389 3.579 3.960 0.013 0.000 0.263 113 G C 0.317 175.297 174.900 0.134 0.000 0.977 113 G CA 0.199 45.347 45.100 0.080 0.000 0.659 113 G HN 0.586 nan 8.290 nan 0.000 0.533 114 R N 0.429 121.018 120.500 0.148 0.000 2.449 114 R HA 0.380 4.728 4.340 0.013 0.000 0.296 114 R C 0.639 176.992 176.300 0.088 0.000 1.047 114 R CA -0.321 55.876 56.100 0.160 0.000 1.018 114 R CB 0.379 30.597 30.300 -0.137 0.000 0.962 114 R HN 0.074 nan 8.270 nan 0.000 0.428 115 V N 7.044 127.038 119.914 0.132 0.000 2.585 115 V HA -0.049 4.079 4.120 0.013 0.000 0.296 115 V C 1.118 177.255 176.094 0.072 0.000 1.035 115 V CA 0.451 62.806 62.300 0.091 0.000 1.084 115 V CB 1.308 33.208 31.823 0.128 0.000 0.953 115 V HN 0.867 nan 8.190 nan 0.000 0.483 116 M N 3.061 122.686 119.600 0.041 0.000 2.308 116 M HA 0.261 4.749 4.480 0.013 0.000 0.269 116 M C 0.185 176.501 176.300 0.028 0.000 1.040 116 M CA 0.065 55.379 55.300 0.023 0.000 1.024 116 M CB -0.260 32.341 32.600 0.001 0.000 1.465 116 M HN 0.887 nan 8.290 nan 0.000 0.517 117 D N -0.820 119.604 120.400 0.041 0.000 2.636 117 D HA 0.625 5.273 4.640 0.013 0.000 0.275 117 D C 0.278 176.604 176.300 0.044 0.000 1.130 117 D CA -0.089 53.932 54.000 0.035 0.000 1.031 117 D CB 1.191 42.012 40.800 0.034 0.000 1.451 117 D HN 0.149 nan 8.370 nan 0.000 0.505 118 G N -0.490 108.322 108.800 0.020 0.000 2.795 118 G HA2 -0.116 3.852 3.960 0.013 0.000 0.664 118 G HA3 -0.116 3.852 3.960 0.013 0.000 0.664 118 G C -2.249 172.571 174.900 -0.133 0.000 1.381 118 G CA -0.262 44.833 45.100 -0.009 0.000 0.853 118 G HN 0.527 nan 8.290 nan 0.000 0.545 119 P HA 0.151 nan 4.420 nan 0.000 0.229 119 P C 1.143 177.997 177.300 -0.743 0.000 1.160 119 P CA 1.099 63.829 63.100 -0.618 0.000 0.777 119 P CB -0.035 31.080 31.700 -0.975 0.000 0.814 120 F N -1.126 118.725 119.950 -0.165 0.000 2.653 120 F HA 0.389 4.922 4.527 0.012 0.000 0.304 120 F C 1.299 177.080 175.800 -0.031 0.000 1.092 120 F CA -0.756 57.061 58.000 -0.305 0.000 1.279 120 F CB -0.442 38.070 39.000 -0.814 0.000 1.044 120 F HN -0.224 nan 8.300 nan 0.000 0.564 121 A N 0.799 123.684 122.820 0.109 0.000 2.498 121 A HA 0.450 4.778 4.320 0.013 0.000 0.239 121 A C 1.647 179.337 177.584 0.178 0.000 1.068 121 A CA 0.460 52.580 52.037 0.139 0.000 0.766 121 A CB 0.261 19.305 19.000 0.074 0.000 1.003 121 A HN 0.422 nan 8.150 nan 0.000 0.497 122 A N 2.111 125.054 122.820 0.204 0.000 1.940 122 A HA -0.115 4.212 4.320 0.013 0.000 0.219 122 A C 2.388 180.049 177.584 0.128 0.000 1.176 122 A CA 2.372 54.532 52.037 0.206 0.000 0.631 122 A CB -1.090 18.043 19.000 0.222 0.000 0.814 122 A HN 1.762 nan 8.150 nan 0.000 0.446 123 S N 0.047 115.795 115.700 0.080 0.000 2.442 123 S HA -0.188 4.289 4.470 0.013 0.000 0.236 123 S C 1.853 176.482 174.600 0.049 0.000 1.007 123 S CA 1.905 60.134 58.200 0.048 0.000 0.965 123 S CB -1.491 61.723 63.200 0.024 0.000 0.773 123 S HN 0.861 nan 8.310 nan 0.000 0.504 124 T N -1.821 112.768 114.554 0.058 0.000 2.929 124 T HA 0.237 4.595 4.350 0.013 0.000 0.271 124 T C 1.878 176.614 174.700 0.060 0.000 1.085 124 T CA 1.226 63.353 62.100 0.044 0.000 1.125 124 T CB -1.177 67.708 68.868 0.028 0.000 0.874 124 T HN 1.316 nan 8.240 nan 0.000 0.494 125 G N 1.492 110.344 108.800 0.087 0.000 2.184 125 G HA2 -0.279 3.689 3.960 0.013 0.000 0.264 125 G HA3 -0.279 3.689 3.960 0.013 0.000 0.264 125 G C 0.714 175.679 174.900 0.108 0.000 0.975 125 G CA 0.321 45.473 45.100 0.087 0.000 0.642 125 G HN 0.563 nan 8.290 nan 0.000 0.536 126 N N -0.882 117.908 118.700 0.151 0.000 2.205 126 N HA 0.163 4.911 4.740 0.013 0.000 0.201 126 N C 0.029 175.756 175.510 0.361 0.000 1.128 126 N CA 0.096 53.260 53.050 0.191 0.000 0.867 126 N CB 0.165 38.737 38.487 0.141 0.000 0.996 126 N HN 0.645 nan 8.380 nan 0.000 0.503 127 W N 3.364 124.712 121.300 0.081 0.000 1.485 127 W HA 0.264 4.929 4.660 0.010 0.000 0.305 127 W C -2.902 173.681 176.519 0.105 0.000 0.879 127 W CA -1.138 56.274 57.345 0.112 0.000 1.822 127 W CB 1.243 30.824 29.460 0.201 0.000 1.990 127 W HN -0.146 nan 8.180 nan 0.000 0.441 128 P HA 0.103 nan 4.420 nan 0.000 0.271 128 P C -0.096 177.113 177.300 -0.152 0.000 1.216 128 P CA 0.236 63.317 63.100 -0.031 0.000 0.771 128 P CB 1.527 33.213 31.700 -0.023 0.000 0.864 129 I N 4.052 124.591 120.570 -0.053 0.000 2.291 129 I HA 0.113 4.291 4.170 0.013 0.000 0.292 129 I C 1.248 177.340 176.117 -0.041 0.000 1.064 129 I CA -0.001 61.260 61.300 -0.065 0.000 1.269 129 I CB -0.141 37.853 38.000 -0.010 0.000 1.418 129 I HN 0.331 nan 8.210 nan 0.000 0.485 130 N N 4.243 122.914 118.700 -0.048 0.000 2.499 130 N HA 0.041 4.788 4.740 0.013 0.000 0.182 130 N C 0.419 175.930 175.510 0.001 0.000 1.034 130 N CA 0.587 53.626 53.050 -0.019 0.000 0.882 130 N CB 0.624 39.100 38.487 -0.019 0.000 1.125 130 N HN 0.288 nan 8.380 nan 0.000 0.436 131 V N 4.276 124.199 119.914 0.015 0.000 2.353 131 V HA 0.304 4.432 4.120 0.013 0.000 0.264 131 V C 0.262 176.373 176.094 0.029 0.000 1.049 131 V CA -0.291 62.028 62.300 0.032 0.000 0.896 131 V CB 0.014 31.873 31.823 0.060 0.000 1.025 131 V HN 0.310 nan 8.190 nan 0.000 0.475 132 R N 3.168 123.678 120.500 0.016 0.000 2.710 132 R HA 0.627 4.975 4.340 0.013 0.000 0.270 132 R C -0.356 175.945 176.300 0.002 0.000 1.021 132 R CA -0.609 55.495 56.100 0.006 0.000 0.889 132 R CB 1.970 32.263 30.300 -0.011 0.000 1.243 132 R HN 0.242 nan 8.270 nan 0.000 0.464 133 V N -2.911 117.002 119.914 -0.003 0.000 3.578 133 V HA 0.263 4.391 4.120 0.013 0.000 0.290 133 V C -0.303 175.784 176.094 -0.013 0.000 1.376 133 V CA 0.986 63.282 62.300 -0.006 0.000 1.083 133 V CB -0.912 30.910 31.823 -0.002 0.000 0.911 133 V HN 0.883 nan 8.190 nan 0.000 0.433 134 D N -1.226 119.162 120.400 -0.020 0.000 2.752 134 D HA 0.326 4.974 4.640 0.013 0.000 0.313 134 D C 0.980 177.262 176.300 -0.029 0.000 1.225 134 D CA 0.220 54.206 54.000 -0.024 0.000 0.976 134 D CB 0.936 41.718 40.800 -0.029 0.000 1.443 134 D HN -0.019 nan 8.370 nan 0.000 0.515 135 S N -1.283 114.404 115.700 -0.022 0.000 2.481 135 S HA -0.005 4.473 4.470 0.013 0.000 0.231 135 S C 0.649 175.230 174.600 -0.030 0.000 0.996 135 S CA -0.087 58.105 58.200 -0.012 0.000 0.942 135 S CB -0.505 62.699 63.200 0.007 0.000 0.768 135 S HN 0.423 nan 8.310 nan 0.000 0.520 136 R N 1.851 122.296 120.500 -0.092 0.000 2.491 136 R HA 0.272 4.620 4.340 0.013 0.000 0.283 136 R C 0.859 177.028 176.300 -0.219 0.000 1.072 136 R CA 0.663 56.636 56.100 -0.211 0.000 1.048 136 R CB 0.451 30.452 30.300 -0.499 0.000 0.983 136 R HN 0.482 nan 8.270 nan 0.000 0.450 137 T N -1.202 113.289 114.554 -0.105 0.000 3.129 137 T HA 0.140 4.498 4.350 0.013 0.000 0.267 137 T C -0.204 174.553 174.700 0.095 0.000 1.018 137 T CA -0.490 61.612 62.100 0.005 0.000 0.903 137 T CB -0.172 68.739 68.868 0.071 0.000 1.067 137 T HN 0.553 nan 8.240 nan 0.000 0.549 138 Y N -0.049 120.303 120.300 0.086 0.000 2.446 138 Y HA 0.779 5.337 4.550 0.013 0.000 0.338 138 Y C -0.218 175.774 175.900 0.153 0.000 1.055 138 Y CA -2.580 55.594 58.100 0.122 0.000 1.101 138 Y CB 0.671 39.189 38.460 0.097 0.000 1.221 138 Y HN -0.044 nan 8.280 nan 0.000 0.460 139 L N 4.269 125.711 121.223 0.364 0.000 2.499 139 L HA 0.327 4.675 4.340 0.013 0.000 0.273 139 L C -0.494 176.538 176.870 0.269 0.000 1.195 139 L CA 0.239 55.265 54.840 0.311 0.000 0.882 139 L CB 0.106 42.394 42.059 0.381 0.000 1.133 139 L HN 0.829 nan 8.230 nan 0.000 0.483 140 R N 5.045 125.646 120.500 0.169 0.000 2.740 140 R HA 0.780 5.128 4.340 0.013 0.000 0.282 140 R C -0.956 175.387 176.300 0.072 0.000 0.969 140 R CA -0.953 55.228 56.100 0.135 0.000 0.918 140 R CB 2.029 32.378 30.300 0.082 0.000 1.175 140 R HN 0.632 nan 8.270 nan 0.000 0.464 141 R N -0.038 120.471 120.500 0.016 0.000 2.680 141 R HA 0.354 4.701 4.340 0.013 0.000 0.269 141 R C -1.241 174.975 176.300 -0.140 0.000 1.026 141 R CA -0.773 55.282 56.100 -0.074 0.000 0.889 141 R CB 2.411 32.629 30.300 -0.138 0.000 1.241 141 R HN 0.483 nan 8.270 nan 0.000 0.463 142 S N 2.513 118.080 115.700 -0.220 0.000 2.293 142 S HA 0.312 4.790 4.470 0.013 0.000 0.154 142 S C -0.628 173.689 174.600 -0.471 0.000 1.602 142 S CA -0.629 57.407 58.200 -0.272 0.000 1.260 142 S CB 0.159 63.247 63.200 -0.186 0.000 1.270 142 S HN 0.429 nan 8.310 nan 0.000 0.416 143 L N 3.019 123.854 121.223 -0.646 0.000 2.534 143 L HA 0.294 4.642 4.340 0.013 0.000 0.271 143 L C 1.582 177.731 176.870 -1.201 0.000 1.178 143 L CA 0.750 54.889 54.840 -1.168 0.000 0.907 143 L CB -0.029 41.304 42.059 -1.210 0.000 1.164 143 L HN 0.894 nan 8.230 nan 0.000 0.482 144 G N 2.653 110.414 108.800 -1.731 0.000 2.148 144 G HA2 -0.264 3.704 3.960 0.013 0.000 0.254 144 G HA3 -0.264 3.704 3.960 0.013 0.000 0.254 144 G C 0.855 175.479 174.900 -0.459 0.000 0.981 144 G CA 0.297 44.785 45.100 -1.019 0.000 0.670 144 G HN 0.895 nan 8.290 nan 0.000 0.528 145 G N -0.261 108.291 108.800 -0.412 0.000 2.408 145 G HA2 0.192 4.160 3.960 0.013 0.000 0.213 145 G HA3 0.192 4.160 3.960 0.013 0.000 0.213 145 G C 1.693 176.505 174.900 -0.146 0.000 1.177 145 G CA 1.769 46.731 45.100 -0.229 0.000 0.802 145 G HN 0.709 nan 8.290 nan 0.000 0.533 146 S N -1.303 114.317 115.700 -0.133 0.000 2.524 146 S HA 0.389 4.867 4.470 0.013 0.000 0.216 146 S C -0.082 174.494 174.600 -0.040 0.000 0.987 146 S CA -0.052 58.105 58.200 -0.073 0.000 0.909 146 S CB 0.672 63.836 63.200 -0.060 0.000 0.781 146 S HN 0.148 nan 8.310 nan 0.000 0.521 147 V N 0.262 120.162 119.914 -0.025 0.000 2.891 147 V HA 0.664 4.792 4.120 0.013 0.000 0.304 147 V C 0.259 176.421 176.094 0.113 0.000 1.171 147 V CA -0.429 61.896 62.300 0.043 0.000 0.943 147 V CB 1.698 33.555 31.823 0.056 0.000 1.037 147 V HN 0.097 nan 8.190 nan 0.000 0.427 148 A N 4.600 127.480 122.820 0.101 0.000 1.897 148 A HA 0.266 4.594 4.320 0.013 0.000 0.215 148 A C 0.721 178.464 177.584 0.264 0.000 1.181 148 A CA 0.980 53.096 52.037 0.131 0.000 0.620 148 A CB -0.005 19.038 19.000 0.073 0.000 0.821 148 A HN 0.748 nan 8.150 nan 0.000 0.443 149 E N -0.720 119.597 120.200 0.195 0.000 2.293 149 E HA 0.523 4.881 4.350 0.013 0.000 0.270 149 E C -1.164 175.378 176.600 -0.098 0.000 0.879 149 E CA -0.577 55.879 56.400 0.094 0.000 0.756 149 E CB 1.691 31.409 29.700 0.029 0.000 1.208 149 E HN 0.298 nan 8.360 nan 0.000 0.428 150 L N 2.611 123.607 121.223 -0.379 0.000 2.473 150 L HA 0.207 4.555 4.340 0.013 0.000 0.268 150 L C -1.987 174.722 176.870 -0.269 0.000 1.215 150 L CA -1.505 53.012 54.840 -0.539 0.000 0.823 150 L CB -0.107 41.504 42.059 -0.746 0.000 1.099 150 L HN 0.166 nan 8.230 nan 0.000 0.483 151 P HA 0.038 nan 4.420 nan 0.000 0.268 151 P C -0.638 176.684 177.300 0.037 0.000 1.208 151 P CA -0.229 62.824 63.100 -0.078 0.000 0.777 151 P CB 0.499 32.169 31.700 -0.049 0.000 0.875 152 T N -0.784 113.798 114.554 0.047 0.000 2.912 152 T HA 0.358 4.716 4.350 0.013 0.000 0.280 152 T C 1.192 175.945 174.700 0.087 0.000 0.989 152 T CA -0.552 61.581 62.100 0.055 0.000 0.995 152 T CB 1.157 70.045 68.868 0.034 0.000 1.077 152 T HN 0.110 nan 8.240 nan 0.000 0.531 153 R N 0.964 121.503 120.500 0.064 0.000 2.081 153 R HA 0.040 4.387 4.340 0.013 0.000 0.235 153 R C 2.497 178.839 176.300 0.070 0.000 1.131 153 R CA 2.132 58.271 56.100 0.065 0.000 0.960 153 R CB -1.483 28.838 30.300 0.036 0.000 0.856 153 R HN 0.838 nan 8.270 nan 0.000 0.436 154 A N 0.614 123.468 122.820 0.056 0.000 1.908 154 A HA -0.214 4.114 4.320 0.013 0.000 0.218 154 A C 2.019 179.646 177.584 0.071 0.000 1.181 154 A CA 1.922 53.993 52.037 0.056 0.000 0.627 154 A CB -0.563 18.463 19.000 0.043 0.000 0.818 154 A HN 0.584 nan 8.150 nan 0.000 0.445 155 E N -0.546 119.700 120.200 0.076 0.000 2.072 155 E HA -0.103 4.255 4.350 0.013 0.000 0.191 155 E C 1.967 178.641 176.600 0.123 0.000 0.985 155 E CA 1.165 57.617 56.400 0.087 0.000 0.801 155 E CB -0.263 29.477 29.700 0.068 0.000 0.750 155 E HN 0.401 nan 8.360 nan 0.000 0.452 156 V N 1.874 121.878 119.914 0.149 0.000 2.343 156 V HA -0.233 3.895 4.120 0.013 0.000 0.247 156 V C 2.193 178.385 176.094 0.163 0.000 1.051 156 V CA 1.679 64.089 62.300 0.183 0.000 1.036 156 V CB -0.403 31.534 31.823 0.190 0.000 0.654 156 V HN 0.228 nan 8.190 nan 0.000 0.451 157 E N 0.601 120.877 120.200 0.125 0.000 2.110 157 E HA -0.190 4.168 4.350 0.013 0.000 0.193 157 E C 2.505 179.184 176.600 0.131 0.000 0.988 157 E CA 1.674 58.143 56.400 0.115 0.000 0.804 157 E CB -0.351 29.397 29.700 0.079 0.000 0.745 157 E HN 0.756 nan 8.360 nan 0.000 0.458 158 S N 0.589 116.362 115.700 0.121 0.000 2.368 158 S HA -0.113 4.365 4.470 0.013 0.000 0.225 158 S C 2.261 176.948 174.600 0.145 0.000 1.030 158 S CA 1.325 59.593 58.200 0.114 0.000 0.999 158 S CB -0.529 62.726 63.200 0.092 0.000 0.844 158 S HN 0.057 nan 8.310 nan 0.000 0.459 159 V N 2.079 122.103 119.914 0.184 0.000 2.379 159 V HA -0.024 4.104 4.120 0.013 0.000 0.245 159 V C 2.566 178.906 176.094 0.410 0.000 1.044 159 V CA 1.588 64.038 62.300 0.251 0.000 1.036 159 V CB -0.856 31.109 31.823 0.237 0.000 0.664 159 V HN 0.469 nan 8.190 nan 0.000 0.453 160 L N 0.357 121.815 121.223 0.391 0.000 2.191 160 L HA -0.139 4.209 4.340 0.013 0.000 0.212 160 L C 2.487 179.623 176.870 0.444 0.000 1.103 160 L CA 1.316 56.419 54.840 0.439 0.000 0.769 160 L CB -0.624 41.601 42.059 0.277 0.000 0.908 160 L HN 0.375 nan 8.230 nan 0.000 0.438 161 A N -0.250 122.760 122.820 0.318 0.000 2.206 161 A HA 0.095 4.423 4.320 0.013 0.000 0.211 161 A C 1.115 178.867 177.584 0.279 0.000 1.158 161 A CA 0.075 52.292 52.037 0.301 0.000 0.761 161 A CB -0.487 18.616 19.000 0.171 0.000 0.801 161 A HN 0.284 nan 8.150 nan 0.000 0.473 162 I N 0.839 121.557 120.570 0.247 0.000 2.452 162 I HA 0.025 4.203 4.170 0.013 0.000 0.287 162 I C 1.099 177.244 176.117 0.048 0.000 1.079 162 I CA -0.284 61.095 61.300 0.131 0.000 1.387 162 I CB 1.289 39.352 38.000 0.106 0.000 1.404 162 I HN 0.090 nan 8.210 nan 0.000 0.522 163 S N 4.587 120.231 115.700 -0.093 0.000 2.414 163 S HA 0.060 4.538 4.470 0.013 0.000 0.227 163 S C 1.025 175.668 174.600 0.073 0.000 1.022 163 S CA 0.228 58.242 58.200 -0.310 0.000 0.958 163 S CB 0.114 63.251 63.200 -0.105 0.000 0.797 163 S HN 0.777 nan 8.310 nan 0.000 0.493 164 A N 0.758 123.665 122.820 0.145 0.000 2.409 164 A HA 0.390 4.718 4.320 0.013 0.000 0.262 164 A C 0.629 178.399 177.584 0.310 0.000 1.113 164 A CA -0.364 51.810 52.037 0.228 0.000 0.790 164 A CB -0.117 18.963 19.000 0.133 0.000 1.046 164 A HN 0.460 nan 8.150 nan 0.000 0.496 165 Y N 1.774 122.233 120.300 0.265 0.000 2.145 165 Y HA -0.067 4.491 4.550 0.013 0.000 0.286 165 Y C 0.600 176.496 175.900 -0.007 0.000 1.145 165 Y CA 2.425 60.541 58.100 0.025 0.000 1.148 165 Y CB 0.325 38.825 38.460 0.067 0.000 0.981 165 Y HN 0.701 nan 8.280 nan 0.000 0.507 166 D N -1.312 119.150 120.400 0.103 0.000 2.639 166 D HA 0.445 5.093 4.640 0.013 0.000 0.271 166 D C -1.875 174.514 176.300 0.147 0.000 1.254 166 D CA -0.458 53.570 54.000 0.048 0.000 0.810 166 D CB 1.459 42.308 40.800 0.082 0.000 1.351 166 D HN 0.098 nan 8.370 nan 0.000 0.427 167 L N 1.055 122.255 121.223 -0.038 0.000 2.434 167 L HA 0.460 4.808 4.340 0.013 0.000 0.260 167 L C -2.413 173.962 176.870 -0.826 0.000 0.983 167 L CA -1.984 52.687 54.840 -0.283 0.000 0.820 167 L CB 2.683 44.658 42.059 -0.140 0.000 1.361 167 L HN 0.165 nan 8.230 nan 0.000 0.410 168 P HA 0.006 nan 4.420 nan 0.000 0.265 168 P C -2.150 174.897 177.300 -0.422 0.000 1.187 168 P CA -0.527 62.031 63.100 -0.903 0.000 0.766 168 P CB 0.033 31.464 31.700 -0.449 0.000 0.820 169 P HA 0.062 nan 4.420 nan 0.000 0.256 169 P C -0.623 176.617 177.300 -0.101 0.000 1.384 169 P CA -0.297 62.682 63.100 -0.201 0.000 0.879 169 P CB -0.343 31.296 31.700 -0.102 0.000 1.403 170 Y N -0.090 120.184 120.300 -0.043 0.000 3.234 170 Y HA -0.306 4.252 4.550 0.014 0.000 0.207 170 Y C 0.789 176.648 175.900 -0.068 0.000 1.316 170 Y CA 0.434 58.504 58.100 -0.049 0.000 1.309 170 Y CB -2.462 35.984 38.460 -0.023 0.000 1.408 170 Y HN 0.389 nan 8.280 nan 0.000 0.544 171 N N -2.272 116.424 118.700 -0.007 0.000 3.522 171 N HA 0.335 5.083 4.740 0.013 0.000 0.328 171 N C 0.685 176.094 175.510 -0.168 0.000 1.623 171 N CA -0.342 52.654 53.050 -0.091 0.000 0.812 171 N CB -0.106 38.313 38.487 -0.113 0.000 2.008 171 N HN -0.074 nan 8.380 nan 0.000 0.601 172 S N -2.043 113.464 115.700 -0.322 0.000 2.547 172 S HA 0.078 4.556 4.470 0.013 0.000 0.235 172 S C 1.350 175.833 174.600 -0.195 0.000 0.980 172 S CA 0.651 58.598 58.200 -0.421 0.000 0.941 172 S CB -0.807 61.827 63.200 -0.944 0.000 0.763 172 S HN 0.810 nan 8.310 nan 0.000 0.532 173 A N 0.823 123.548 122.820 -0.157 0.000 2.238 173 A HA 0.467 4.795 4.320 0.013 0.000 0.210 173 A C 1.121 178.658 177.584 -0.079 0.000 1.179 173 A CA -0.227 51.748 52.037 -0.104 0.000 0.827 173 A CB -0.250 18.689 19.000 -0.102 0.000 0.856 173 A HN 0.431 nan 8.150 nan 0.000 0.488 174 S N 1.405 117.055 115.700 -0.083 0.000 2.572 174 S HA 0.212 4.690 4.470 0.013 0.000 0.279 174 S C 0.343 174.937 174.600 -0.011 0.000 1.341 174 S CA -0.344 57.813 58.200 -0.071 0.000 1.043 174 S CB 0.518 63.670 63.200 -0.080 0.000 0.887 174 S HN 0.506 nan 8.310 nan 0.000 0.516 175 E N 0.565 120.770 120.200 0.009 0.000 2.376 175 E HA 0.585 4.943 4.350 0.013 0.000 0.254 175 E C 0.767 177.407 176.600 0.066 0.000 1.213 175 E CA 0.299 56.754 56.400 0.091 0.000 0.945 175 E CB 0.668 30.395 29.700 0.045 0.000 1.057 175 E HN 0.916 nan 8.360 nan 0.000 0.479 176 G N -0.176 108.660 108.800 0.059 0.000 2.603 176 G HA2 -0.264 3.704 3.960 0.013 0.000 0.686 176 G HA3 -0.264 3.704 3.960 0.013 0.000 0.686 176 G C 0.053 174.964 174.900 0.018 0.000 1.286 176 G CA -0.204 44.906 45.100 0.016 0.000 0.871 176 G HN 0.402 nan 8.290 nan 0.000 0.568 177 F N 1.086 120.905 119.950 -0.218 0.000 2.075 177 F HA 0.009 4.543 4.527 0.011 0.000 0.297 177 F C 2.732 178.313 175.800 -0.366 0.000 1.113 177 F CA 2.526 60.332 58.000 -0.324 0.000 1.218 177 F CB -0.141 38.453 39.000 -0.676 0.000 0.984 177 F HN 0.566 nan 8.300 nan 0.000 0.472 178 R N 0.854 120.906 120.500 -0.747 0.000 2.080 178 R HA -0.249 4.099 4.340 0.013 0.000 0.236 178 R C 1.974 177.975 176.300 -0.497 0.000 1.137 178 R CA 2.118 57.730 56.100 -0.812 0.000 0.943 178 R CB -1.377 28.444 30.300 -0.797 0.000 0.846 178 R HN 0.354 nan 8.270 nan 0.000 0.431 179 N N -0.256 118.273 118.700 -0.285 0.000 2.331 179 N HA -0.107 4.641 4.740 0.013 0.000 0.180 179 N C 1.505 176.884 175.510 -0.219 0.000 1.019 179 N CA 1.174 54.115 53.050 -0.182 0.000 0.881 179 N CB -0.115 38.323 38.487 -0.082 0.000 0.972 179 N HN 0.344 nan 8.380 nan 0.000 0.435 180 H N -0.929 117.998 119.070 -0.238 0.000 2.395 180 H HA 0.037 4.601 4.556 0.013 0.000 0.299 180 H C 1.627 176.810 175.328 -0.242 0.000 1.070 180 H CA 1.027 56.967 56.048 -0.181 0.000 1.356 180 H CB -0.085 29.617 29.762 -0.100 0.000 1.401 180 H HN 0.131 nan 8.280 nan 0.000 0.524 181 L N 0.821 121.853 121.223 -0.319 0.000 2.027 181 L HA -0.094 4.254 4.340 0.013 0.000 0.206 181 L C 2.174 178.902 176.870 -0.237 0.000 1.074 181 L CA 1.821 56.460 54.840 -0.334 0.000 0.745 181 L CB -0.631 41.013 42.059 -0.691 0.000 0.898 181 L HN 0.273 nan 8.230 nan 0.000 0.433 182 E N -0.815 119.161 120.200 -0.375 0.000 2.085 182 E HA -0.136 4.222 4.350 0.013 0.000 0.194 182 E C 1.344 177.696 176.600 -0.414 0.000 0.994 182 E CA 1.345 57.414 56.400 -0.552 0.000 0.801 182 E CB -0.194 28.959 29.700 -0.913 0.000 0.743 182 E HN 0.685 nan 8.360 nan 0.000 0.453 183 G N -1.134 107.420 108.800 -0.410 0.000 2.205 183 G HA2 -0.191 3.777 3.960 0.013 0.000 0.180 183 G HA3 -0.191 3.777 3.960 0.013 0.000 0.180 183 G C 0.293 174.947 174.900 -0.409 0.000 1.004 183 G CA 0.106 44.972 45.100 -0.389 0.000 0.670 183 G HN 0.318 nan 8.290 nan 0.000 0.496 184 W N 0.772 121.931 121.300 -0.234 0.000 2.519 184 W HA 0.362 5.029 4.660 0.012 0.000 0.266 184 W C 1.424 177.805 176.519 -0.230 0.000 1.253 184 W CA 0.376 57.599 57.345 -0.204 0.000 1.274 184 W CB 0.243 29.585 29.460 -0.196 0.000 1.114 184 W HN 0.004 nan 8.180 nan 0.000 0.596 185 R N -0.124 120.278 120.500 -0.164 0.000 2.744 185 R HA 0.585 4.933 4.340 0.013 0.000 0.279 185 R C 0.394 176.398 176.300 -0.493 0.000 0.977 185 R CA 0.071 55.991 56.100 -0.300 0.000 0.906 185 R CB 1.214 31.303 30.300 -0.350 0.000 1.197 185 R HN 0.106 nan 8.270 nan 0.000 0.463 186 G N -0.029 108.622 108.800 -0.248 0.000 2.568 186 G HA2 -0.289 3.678 3.960 0.013 0.000 0.222 186 G HA3 -0.289 3.678 3.960 0.013 0.000 0.222 186 G C 0.590 175.465 174.900 -0.042 0.000 1.321 186 G CA -0.132 44.927 45.100 -0.068 0.000 0.893 186 G HN 0.616 nan 8.290 nan 0.000 0.569 187 V N -1.825 118.103 119.914 0.022 0.000 2.720 187 V HA 0.151 4.279 4.120 0.013 0.000 0.256 187 V C 1.050 177.111 176.094 -0.056 0.000 1.082 187 V CA 2.165 64.464 62.300 -0.001 0.000 1.101 187 V CB -1.169 30.674 31.823 0.034 0.000 0.693 187 V HN 2.670 nan 8.190 nan 0.000 0.479 188 N N -0.590 118.055 118.700 -0.091 0.000 2.552 188 N HA -0.143 4.604 4.740 0.013 0.000 0.276 188 N C -0.247 175.150 175.510 -0.188 0.000 1.526 188 N CA 0.876 53.827 53.050 -0.164 0.000 1.048 188 N CB -1.244 37.135 38.487 -0.179 0.000 0.866 188 N HN 0.471 nan 8.380 nan 0.000 0.477 189 L N 2.302 123.415 121.223 -0.183 0.000 2.370 189 L HA 0.081 4.429 4.340 0.013 0.000 0.191 189 L C 2.237 178.886 176.870 -0.368 0.000 1.203 189 L CA 0.290 54.982 54.840 -0.247 0.000 0.825 189 L CB -0.864 41.191 42.059 -0.005 0.000 1.048 189 L HN 0.736 nan 8.230 nan 0.000 0.487 190 H N 0.764 119.680 119.070 -0.256 0.000 2.357 190 H HA -0.111 4.453 4.556 0.013 0.000 0.301 190 H C 1.740 177.025 175.328 -0.072 0.000 1.082 190 H CA 1.850 57.832 56.048 -0.110 0.000 1.342 190 H CB 0.087 29.834 29.762 -0.026 0.000 1.389 190 H HN 0.268 nan 8.280 nan 0.000 0.511 191 N N 1.086 119.564 118.700 -0.370 0.000 2.166 191 N HA -0.142 4.606 4.740 0.013 0.000 0.186 191 N C 2.281 177.588 175.510 -0.338 0.000 1.019 191 N CA 1.134 53.908 53.050 -0.459 0.000 0.856 191 N CB -0.522 37.597 38.487 -0.613 0.000 0.993 191 N HN 0.463 nan 8.380 nan 0.000 0.426 192 R N 0.784 121.078 120.500 -0.344 0.000 2.092 192 R HA -0.007 4.340 4.340 0.013 0.000 0.231 192 R C 1.641 177.755 176.300 -0.310 0.000 1.119 192 R CA 0.815 56.749 56.100 -0.277 0.000 0.970 192 R CB -0.115 30.020 30.300 -0.275 0.000 0.864 192 R HN -0.038 nan 8.270 nan 0.000 0.440 193 V N 0.758 120.331 119.914 -0.569 0.000 2.343 193 V HA -0.252 3.876 4.120 0.013 0.000 0.247 193 V C 2.210 178.084 176.094 -0.367 0.000 1.051 193 V CA 1.878 63.762 62.300 -0.692 0.000 1.036 193 V CB -0.768 30.161 31.823 -1.491 0.000 0.654 193 V HN 0.474 nan 8.190 nan 0.000 0.451 194 H N -0.347 118.496 119.070 -0.378 0.000 2.352 194 H HA -0.129 4.434 4.556 0.013 0.000 0.299 194 H C 2.386 177.681 175.328 -0.055 0.000 1.097 194 H CA 2.036 57.996 56.048 -0.147 0.000 1.311 194 H CB -0.132 29.550 29.762 -0.134 0.000 1.377 194 H HN 0.330 nan 8.280 nan 0.000 0.504 195 V N -0.134 119.805 119.914 0.041 0.000 2.427 195 V HA -0.235 3.893 4.120 0.013 0.000 0.248 195 V C 2.242 178.370 176.094 0.057 0.000 1.051 195 V CA 1.613 63.926 62.300 0.023 0.000 1.048 195 V CB -0.634 31.174 31.823 -0.025 0.000 0.666 195 V HN 0.473 nan 8.190 nan 0.000 0.456 196 W N 0.393 121.622 121.300 -0.119 0.000 2.388 196 W HA -0.152 4.516 4.660 0.013 0.000 0.294 196 W C 2.202 178.677 176.519 -0.073 0.000 1.212 196 W CA 1.714 59.002 57.345 -0.096 0.000 1.271 196 W CB -0.070 29.323 29.460 -0.112 0.000 1.126 196 W HN 0.042 nan 8.180 nan 0.000 0.535 197 V N 1.102 121.140 119.914 0.207 0.000 2.427 197 V HA 0.042 4.170 4.120 0.013 0.000 0.248 197 V C 1.684 177.709 176.094 -0.115 0.000 1.051 197 V CA 1.576 63.895 62.300 0.031 0.000 1.048 197 V CB -1.555 30.403 31.823 0.224 0.000 0.666 197 V HN 0.502 nan 8.190 nan 0.000 0.456 198 G N -0.984 107.794 108.800 -0.037 0.000 2.642 198 G HA2 0.245 4.213 3.960 0.013 0.000 0.231 198 G HA3 0.245 4.213 3.960 0.013 0.000 0.231 198 G C 0.589 175.492 174.900 0.005 0.000 1.338 198 G CA -0.397 44.676 45.100 -0.046 0.000 0.883 198 G HN 1.698 nan 8.290 nan 0.000 0.570 199 G N -1.731 107.067 108.800 -0.004 0.000 2.581 199 G HA2 -0.115 3.853 3.960 0.013 0.000 0.291 199 G HA3 -0.115 3.853 3.960 0.013 0.000 0.291 199 G C 0.943 175.878 174.900 0.058 0.000 1.277 199 G CA 1.596 46.712 45.100 0.026 0.000 0.959 199 G HN 1.751 nan 8.290 nan 0.000 0.554 200 Q N -1.252 118.597 119.800 0.083 0.000 2.226 200 Q HA 0.076 4.423 4.340 0.013 0.000 0.204 200 Q C 2.632 178.728 176.000 0.160 0.000 0.975 200 Q CA 2.100 57.967 55.803 0.106 0.000 0.866 200 Q CB -0.178 28.634 28.738 0.124 0.000 0.915 200 Q HN 0.543 nan 8.270 nan 0.000 0.440 201 M N -0.238 119.479 119.600 0.195 0.000 2.346 201 M HA -0.060 4.428 4.480 0.013 0.000 0.263 201 M C 1.355 177.853 176.300 0.330 0.000 1.064 201 M CA 1.306 56.788 55.300 0.304 0.000 1.083 201 M CB -0.197 32.559 32.600 0.259 0.000 1.399 201 M HN 0.167 nan 8.290 nan 0.000 0.435 202 A N -1.021 121.907 122.820 0.180 0.000 2.251 202 A HA 0.224 4.552 4.320 0.013 0.000 0.209 202 A C 1.095 178.721 177.584 0.070 0.000 1.187 202 A CA 0.686 52.791 52.037 0.114 0.000 0.823 202 A CB -0.922 18.111 19.000 0.055 0.000 0.846 202 A HN 0.543 nan 8.150 nan 0.000 0.486 203 T N -5.626 108.983 114.554 0.092 0.000 2.919 203 T HA 0.519 4.877 4.350 0.013 0.000 0.282 203 T C 1.239 175.988 174.700 0.081 0.000 1.020 203 T CA 0.138 62.276 62.100 0.063 0.000 0.994 203 T CB 1.217 70.118 68.868 0.054 0.000 1.180 203 T HN 0.272 nan 8.240 nan 0.000 0.566 204 G N -0.430 108.403 108.800 0.055 0.000 2.653 204 G HA2 0.122 4.089 3.960 0.013 0.000 0.212 204 G HA3 0.122 4.089 3.960 0.013 0.000 0.212 204 G C 0.835 175.805 174.900 0.116 0.000 1.138 204 G CA 0.752 45.886 45.100 0.058 0.000 0.782 204 G HN 1.375 nan 8.290 nan 0.000 0.535 205 V N -1.472 118.512 119.914 0.118 0.000 2.778 205 V HA 0.336 4.464 4.120 0.013 0.000 0.356 205 V C 1.499 177.651 176.094 0.098 0.000 1.283 205 V CA 0.311 62.679 62.300 0.114 0.000 1.247 205 V CB -0.117 31.755 31.823 0.081 0.000 1.408 205 V HN 0.199 nan 8.190 nan 0.000 0.620 206 S N 0.719 116.493 115.700 0.124 0.000 2.423 206 S HA 0.025 4.503 4.470 0.013 0.000 0.231 206 S C -0.479 174.090 174.600 -0.052 0.000 1.014 206 S CA 1.257 59.560 58.200 0.173 0.000 0.965 206 S CB -1.412 62.069 63.200 0.468 0.000 0.785 206 S HN 0.596 nan 8.310 nan 0.000 0.495 207 P HA 0.048 nan 4.420 nan 0.000 0.231 207 P C 0.886 178.203 177.300 0.029 0.000 1.158 207 P CA 0.556 63.201 63.100 -0.758 0.000 0.763 207 P CB -0.265 30.818 31.700 -1.028 0.000 0.805 208 N N -0.441 118.360 118.700 0.168 0.000 2.348 208 N HA -0.124 4.624 4.740 0.013 0.000 0.185 208 N C 0.511 176.339 175.510 0.530 0.000 1.019 208 N CA 1.195 54.468 53.050 0.372 0.000 0.880 208 N CB -0.517 38.109 38.487 0.232 0.000 0.965 208 N HN 0.210 nan 8.380 nan 0.000 0.437 209 D N 0.093 120.706 120.400 0.355 0.000 2.280 209 D HA 0.149 4.797 4.640 0.013 0.000 0.243 209 D C -1.768 174.670 176.300 0.231 0.000 1.129 209 D CA -2.192 51.971 54.000 0.272 0.000 0.848 209 D CB 1.705 42.643 40.800 0.230 0.000 1.107 209 D HN -0.043 nan 8.370 nan 0.000 0.471 210 P HA -0.139 nan 4.420 nan 0.000 0.221 210 P C 1.494 178.951 177.300 0.261 0.000 1.145 210 P CA 0.305 63.513 63.100 0.180 0.000 0.795 210 P CB 0.362 31.798 31.700 -0.440 0.000 0.775 211 V N -1.126 118.854 119.914 0.109 0.000 2.867 211 V HA -0.221 3.907 4.120 0.013 0.000 0.260 211 V C 1.945 178.188 176.094 0.250 0.000 1.099 211 V CA 1.200 63.562 62.300 0.104 0.000 1.122 211 V CB -1.356 30.495 31.823 0.047 0.000 0.708 211 V HN -0.020 nan 8.190 nan 0.000 0.490 212 F N 0.228 120.199 119.950 0.035 0.000 2.087 212 F HA -0.268 4.265 4.527 0.010 0.000 0.299 212 F C 1.735 177.544 175.800 0.015 0.000 1.100 212 F CA 2.522 60.488 58.000 -0.057 0.000 1.226 212 F CB -0.407 38.316 39.000 -0.462 0.000 0.983 212 F HN 0.330 nan 8.300 nan 0.000 0.479 213 W N -0.247 121.285 121.300 0.387 0.000 2.388 213 W HA -0.096 4.578 4.660 0.023 0.000 0.294 213 W C 2.016 178.689 176.519 0.256 0.000 1.212 213 W CA 0.266 57.781 57.345 0.283 0.000 1.271 213 W CB -0.764 28.868 29.460 0.286 0.000 1.126 213 W HN 0.012 nan 8.180 nan 0.000 0.535 214 L N -0.664 120.827 121.223 0.445 0.000 2.109 214 L HA -0.161 4.186 4.340 0.013 0.000 0.207 214 L C 2.443 179.599 176.870 0.476 0.000 1.086 214 L CA 1.790 56.855 54.840 0.373 0.000 0.760 214 L CB -1.532 40.648 42.059 0.203 0.000 0.910 214 L HN 0.061 nan 8.230 nan 0.000 0.437 215 H N -0.796 118.497 119.070 0.370 0.000 2.267 215 H HA -0.182 4.382 4.556 0.014 0.000 0.297 215 H C 2.265 177.695 175.328 0.169 0.000 1.080 215 H CA 2.071 58.322 56.048 0.338 0.000 1.278 215 H CB -0.197 29.641 29.762 0.126 0.000 1.365 215 H HN 0.336 nan 8.280 nan 0.000 0.489 216 H N -0.507 118.485 119.070 -0.129 0.000 2.457 216 H HA 0.033 4.597 4.556 0.013 0.000 0.294 216 H C 2.133 177.500 175.328 0.065 0.000 1.064 216 H CA 0.986 56.922 56.048 -0.186 0.000 1.330 216 H CB -0.209 29.392 29.762 -0.268 0.000 1.395 216 H HN 0.543 nan 8.280 nan 0.000 0.541 217 A N 0.375 123.373 122.820 0.296 0.000 1.969 217 A HA -0.202 4.126 4.320 0.013 0.000 0.218 217 A C 2.148 179.899 177.584 0.277 0.000 1.169 217 A CA 1.085 53.314 52.037 0.319 0.000 0.635 217 A CB -0.666 18.554 19.000 0.368 0.000 0.810 217 A HN 0.421 nan 8.150 nan 0.000 0.445 218 Y N 0.306 120.664 120.300 0.096 0.000 2.243 218 Y HA -0.069 4.488 4.550 0.012 0.000 0.293 218 Y C 2.324 178.141 175.900 -0.139 0.000 1.124 218 Y CA 1.340 59.356 58.100 -0.141 0.000 1.159 218 Y CB -0.339 37.962 38.460 -0.264 0.000 1.008 218 Y HN 0.049 nan 8.280 nan 0.000 0.527 219 V N 0.647 120.492 119.914 -0.114 0.000 2.324 219 V HA -0.350 3.778 4.120 0.013 0.000 0.250 219 V C 2.048 178.116 176.094 -0.045 0.000 1.060 219 V CA 2.419 64.645 62.300 -0.123 0.000 1.042 219 V CB -0.786 30.926 31.823 -0.184 0.000 0.650 219 V HN 0.440 nan 8.190 nan 0.000 0.450 220 D N -0.309 120.134 120.400 0.072 0.000 2.117 220 D HA -0.216 4.432 4.640 0.013 0.000 0.198 220 D C 2.243 178.647 176.300 0.173 0.000 0.982 220 D CA 1.379 55.539 54.000 0.268 0.000 0.828 220 D CB -0.155 40.857 40.800 0.354 0.000 0.967 220 D HN 0.363 nan 8.370 nan 0.000 0.464 221 K N -0.146 120.174 120.400 -0.133 0.000 2.097 221 K HA -0.107 4.221 4.320 0.013 0.000 0.206 221 K C 2.143 178.463 176.600 -0.466 0.000 1.049 221 K CA 0.839 56.731 56.287 -0.658 0.000 0.933 221 K CB -0.096 31.708 32.500 -1.160 0.000 0.717 221 K HN 0.236 nan 8.250 nan 0.000 0.442 222 L N -0.320 120.664 121.223 -0.398 0.000 2.141 222 L HA -0.183 4.165 4.340 0.013 0.000 0.209 222 L C 2.341 179.390 176.870 0.299 0.000 1.094 222 L CA 0.837 55.592 54.840 -0.142 0.000 0.763 222 L CB -0.516 41.430 42.059 -0.189 0.000 0.908 222 L HN 0.433 nan 8.230 nan 0.000 0.437 223 W N 1.285 122.689 121.300 0.174 0.000 2.355 223 W HA -0.216 4.452 4.660 0.013 0.000 0.309 223 W C 2.522 179.223 176.519 0.304 0.000 1.206 223 W CA 1.489 59.062 57.345 0.381 0.000 1.284 223 W CB -0.512 29.147 29.460 0.331 0.000 1.145 223 W HN 0.115 nan 8.180 nan 0.000 0.502 224 A N 0.217 123.102 122.820 0.108 0.000 1.902 224 A HA -0.234 4.094 4.320 0.013 0.000 0.217 224 A C 1.921 179.497 177.584 -0.013 0.000 1.181 224 A CA 1.942 53.939 52.037 -0.065 0.000 0.623 224 A CB -0.836 18.017 19.000 -0.245 0.000 0.818 224 A HN 0.473 nan 8.150 nan 0.000 0.443 225 E N -1.749 118.432 120.200 -0.032 0.000 2.077 225 E HA -0.237 4.121 4.350 0.013 0.000 0.193 225 E C 1.771 178.400 176.600 0.049 0.000 0.989 225 E CA 1.264 57.647 56.400 -0.029 0.000 0.800 225 E CB -0.257 29.403 29.700 -0.067 0.000 0.746 225 E HN 0.877 nan 8.360 nan 0.000 0.452 226 W N 2.092 123.359 121.300 -0.055 0.000 2.358 226 W HA -0.215 4.452 4.660 0.011 0.000 0.303 226 W C 2.000 178.507 176.519 -0.020 0.000 1.208 226 W CA 1.618 58.884 57.345 -0.131 0.000 1.274 226 W CB 0.015 29.087 29.460 -0.648 0.000 1.138 226 W HN 0.015 nan 8.180 nan 0.000 0.515 227 Q N -0.254 119.592 119.800 0.077 0.000 2.119 227 Q HA -0.183 4.165 4.340 0.013 0.000 0.201 227 Q C 2.296 178.141 176.000 -0.259 0.000 0.972 227 Q CA 1.307 57.024 55.803 -0.144 0.000 0.847 227 Q CB -0.316 28.420 28.738 -0.003 0.000 0.903 227 Q HN 0.194 nan 8.270 nan 0.000 0.433 228 R N 0.506 120.906 120.500 -0.168 0.000 2.115 228 R HA -0.016 4.332 4.340 0.013 0.000 0.230 228 R C 2.008 178.218 176.300 -0.150 0.000 1.111 228 R CA 0.943 56.955 56.100 -0.145 0.000 0.976 228 R CB -0.188 30.062 30.300 -0.084 0.000 0.870 228 R HN 0.265 nan 8.270 nan 0.000 0.445 229 R N -0.293 120.041 120.500 -0.277 0.000 2.148 229 R HA -0.004 4.344 4.340 0.013 0.000 0.223 229 R C 0.225 176.050 176.300 -0.793 0.000 1.088 229 R CA 0.779 56.608 56.100 -0.451 0.000 0.985 229 R CB 0.123 30.067 30.300 -0.593 0.000 0.880 229 R HN 0.316 nan 8.270 nan 0.000 0.451 230 H N -0.121 118.633 119.070 -0.528 0.000 2.379 230 H HA 0.173 4.737 4.556 0.012 0.000 0.229 230 H C -1.971 173.032 175.328 -0.543 0.000 1.423 230 H CA -1.805 53.892 56.048 -0.586 0.000 1.375 230 H CB 1.319 30.530 29.762 -0.919 0.000 1.592 230 H HN 0.048 nan 8.280 nan 0.000 0.507 231 P HA -0.109 nan 4.420 nan 0.000 0.228 231 P C 0.865 178.039 177.300 -0.210 0.000 1.151 231 P CA 0.943 63.834 63.100 -0.350 0.000 0.770 231 P CB 0.344 31.748 31.700 -0.492 0.000 0.786 232 D N -1.534 118.766 120.400 -0.167 0.000 2.339 232 D HA 0.032 4.680 4.640 0.013 0.000 0.217 232 D C 0.162 176.446 176.300 -0.027 0.000 1.050 232 D CA 0.086 54.041 54.000 -0.076 0.000 0.856 232 D CB -0.270 40.502 40.800 -0.047 0.000 0.922 232 D HN -0.011 nan 8.370 nan 0.000 0.518 233 S N -0.453 115.213 115.700 -0.057 0.000 2.578 233 S HA 0.828 5.306 4.470 0.013 0.000 0.301 233 S C -0.294 174.416 174.600 0.183 0.000 1.091 233 S CA -0.512 57.728 58.200 0.068 0.000 1.032 233 S CB 2.050 65.275 63.200 0.041 0.000 1.064 233 S HN 0.493 nan 8.310 nan 0.000 0.508 234 A N 1.052 124.062 122.820 0.316 0.000 2.588 234 A HA 0.670 4.998 4.320 0.013 0.000 0.290 234 A C -1.556 176.170 177.584 0.236 0.000 1.136 234 A CA -0.802 51.424 52.037 0.315 0.000 0.681 234 A CB 0.225 19.334 19.000 0.182 0.000 1.282 234 A HN 0.751 nan 8.150 nan 0.000 0.421 235 Y N 0.772 121.026 120.300 -0.077 0.000 2.811 235 Y HA 0.318 4.878 4.550 0.016 0.000 0.334 235 Y C 0.287 176.135 175.900 -0.086 0.000 1.247 235 Y CA 1.655 59.507 58.100 -0.413 0.000 1.526 235 Y CB 0.462 38.755 38.460 -0.280 0.000 1.284 235 Y HN 0.982 nan 8.280 nan 0.000 0.586 236 V N 4.883 124.560 119.914 -0.395 0.000 3.007 236 V HA 0.706 4.834 4.120 0.013 0.000 0.311 236 V C -2.858 172.925 176.094 -0.517 0.000 1.120 236 V CA -2.545 59.652 62.300 -0.173 0.000 0.980 236 V CB 1.816 33.703 31.823 0.108 0.000 1.033 236 V HN 0.680 nan 8.190 nan 0.000 0.429 237 P HA 0.325 nan 4.420 nan 0.000 0.276 237 P C 0.006 177.320 177.300 0.025 0.000 1.261 237 P CA 0.020 62.999 63.100 -0.202 0.000 0.800 237 P CB 1.117 32.610 31.700 -0.346 0.000 1.066 238 T N -3.094 111.500 114.554 0.067 0.000 3.316 238 T HA 0.606 4.964 4.350 0.013 0.000 0.253 238 T C 0.246 174.989 174.700 0.072 0.000 0.995 238 T CA -0.424 61.733 62.100 0.096 0.000 1.031 238 T CB -1.218 67.709 68.868 0.098 0.000 1.125 238 T HN 0.819 nan 8.240 nan 0.000 0.539 239 G N -0.672 108.164 108.800 0.060 0.000 2.760 239 G HA2 0.468 4.436 3.960 0.013 0.000 0.540 239 G HA3 0.468 4.436 3.960 0.013 0.000 0.540 239 G C 0.400 175.329 174.900 0.048 0.000 1.476 239 G CA -0.204 44.928 45.100 0.053 0.000 0.949 239 G HN 1.513 nan 8.290 nan 0.000 0.633 240 G N 0.319 109.146 108.800 0.044 0.000 2.160 240 G HA2 0.069 4.036 3.960 0.013 0.000 0.244 240 G HA3 0.069 4.036 3.960 0.013 0.000 0.244 240 G C 0.333 175.261 174.900 0.046 0.000 1.022 240 G CA 0.960 46.086 45.100 0.043 0.000 0.741 240 G HN 1.771 nan 8.290 nan 0.000 0.508 241 T N 2.252 116.831 114.554 0.041 0.000 2.753 241 T HA 0.522 4.880 4.350 0.013 0.000 0.297 241 T C -2.109 172.618 174.700 0.044 0.000 0.981 241 T CA -0.972 61.156 62.100 0.048 0.000 0.956 241 T CB 2.030 70.907 68.868 0.015 0.000 0.936 241 T HN 0.126 nan 8.240 nan 0.000 0.463 242 P HA 0.205 nan 4.420 nan 0.000 0.265 242 P C 0.288 177.611 177.300 0.039 0.000 1.193 242 P CA 0.301 63.424 63.100 0.038 0.000 0.765 242 P CB 0.329 32.048 31.700 0.033 0.000 0.823 243 D N -0.763 119.657 120.400 0.033 0.000 2.792 243 D HA -0.121 4.527 4.640 0.013 0.000 0.192 243 D C -0.300 176.023 176.300 0.038 0.000 1.007 243 D CA 0.955 54.972 54.000 0.029 0.000 1.020 243 D CB -1.246 39.565 40.800 0.019 0.000 1.089 243 D HN 0.165 nan 8.370 nan 0.000 0.438 244 V N 0.826 120.765 119.914 0.042 0.000 2.680 244 V HA 0.457 4.585 4.120 0.013 0.000 0.309 244 V C 0.494 176.621 176.094 0.056 0.000 1.052 244 V CA -0.932 61.391 62.300 0.038 0.000 0.908 244 V CB 2.476 34.294 31.823 -0.008 0.000 1.001 244 V HN -0.096 nan 8.190 nan 0.000 0.431 245 V N 4.143 124.119 119.914 0.102 0.000 2.405 245 V HA 0.160 4.288 4.120 0.013 0.000 0.264 245 V C 0.397 176.597 176.094 0.177 0.000 1.048 245 V CA -0.253 62.131 62.300 0.141 0.000 0.966 245 V CB 0.130 32.065 31.823 0.186 0.000 1.015 245 V HN 0.816 nan 8.190 nan 0.000 0.477 246 D N 2.833 123.307 120.400 0.123 0.000 2.358 246 D HA 0.086 4.734 4.640 0.013 0.000 0.244 246 D C 1.175 177.572 176.300 0.162 0.000 1.163 246 D CA -0.502 53.588 54.000 0.151 0.000 0.945 246 D CB 1.736 42.584 40.800 0.080 0.000 1.152 246 D HN 0.388 nan 8.370 nan 0.000 0.451 247 L N 2.134 123.481 121.223 0.206 0.000 2.010 247 L HA -0.254 4.094 4.340 0.013 0.000 0.219 247 L C 1.203 178.043 176.870 -0.050 0.000 1.077 247 L CA 1.958 56.814 54.840 0.027 0.000 0.773 247 L CB -0.428 41.708 42.059 0.129 0.000 0.892 247 L HN 0.328 nan 8.230 nan 0.000 0.436 248 N N -0.266 118.442 118.700 0.013 0.000 2.235 248 N HA 0.100 4.848 4.740 0.013 0.000 0.209 248 N C -0.308 175.216 175.510 0.024 0.000 1.122 248 N CA 0.065 53.120 53.050 0.009 0.000 0.845 248 N CB 0.145 38.645 38.487 0.021 0.000 1.004 248 N HN 0.593 nan 8.380 nan 0.000 0.499 249 E N 0.409 120.631 120.200 0.036 0.000 2.319 249 E HA 0.169 4.527 4.350 0.013 0.000 0.268 249 E C 0.339 176.979 176.600 0.066 0.000 1.050 249 E CA -0.297 56.136 56.400 0.055 0.000 0.878 249 E CB 1.052 30.794 29.700 0.070 0.000 1.066 249 E HN 0.140 nan 8.360 nan 0.000 0.406 250 T N -0.775 113.830 114.554 0.085 0.000 2.899 250 T HA 0.494 4.851 4.350 0.013 0.000 0.284 250 T C 0.160 174.960 174.700 0.167 0.000 1.004 250 T CA -0.709 61.460 62.100 0.116 0.000 1.043 250 T CB 0.720 69.657 68.868 0.116 0.000 1.013 250 T HN 0.286 nan 8.240 nan 0.000 0.518 251 M N 1.666 121.412 119.600 0.245 0.000 2.294 251 M HA 0.382 4.870 4.480 0.013 0.000 0.335 251 M C -0.033 176.487 176.300 0.366 0.000 1.079 251 M CA -0.808 54.699 55.300 0.344 0.000 0.982 251 M CB 2.149 35.047 32.600 0.496 0.000 1.651 251 M HN 0.617 nan 8.290 nan 0.000 0.437 252 K N 3.401 123.973 120.400 0.287 0.000 2.258 252 K HA 0.171 4.499 4.320 0.013 0.000 0.264 252 K C -1.630 174.905 176.600 -0.108 0.000 1.007 252 K CA -1.189 55.217 56.287 0.199 0.000 0.941 252 K CB 0.592 33.300 32.500 0.346 0.000 0.966 252 K HN 0.353 nan 8.250 nan 0.000 0.480 253 P HA -0.075 nan 4.420 nan 0.000 0.251 253 P C 0.334 177.459 177.300 -0.292 0.000 1.223 253 P CA 0.698 63.621 63.100 -0.296 0.000 0.796 253 P CB 0.254 31.751 31.700 -0.339 0.000 1.068 254 W N 1.117 122.452 121.300 0.058 0.000 2.418 254 W HA -0.010 4.664 4.660 0.024 0.000 0.292 254 W C 0.945 177.492 176.519 0.047 0.000 1.213 254 W CA 0.274 57.636 57.345 0.029 0.000 1.283 254 W CB -1.680 27.773 29.460 -0.012 0.000 1.119 254 W HN 0.141 nan 8.180 nan 0.000 0.542 255 N N -0.929 117.946 118.700 0.292 0.000 2.946 255 N HA -0.197 4.551 4.740 0.013 0.000 0.228 255 N C 0.826 176.442 175.510 0.177 0.000 0.873 255 N CA 2.496 55.665 53.050 0.198 0.000 1.029 255 N CB -1.903 36.662 38.487 0.130 0.000 1.047 255 N HN 0.359 nan 8.380 nan 0.000 0.612 256 T N -3.178 111.492 114.554 0.193 0.000 3.085 256 T HA 0.534 4.892 4.350 0.013 0.000 0.264 256 T C 0.299 175.051 174.700 0.087 0.000 1.019 256 T CA -0.031 62.142 62.100 0.121 0.000 0.910 256 T CB 0.863 69.797 68.868 0.109 0.000 1.059 256 T HN 0.096 nan 8.240 nan 0.000 0.542 257 V N 0.960 120.933 119.914 0.098 0.000 2.925 257 V HA 0.707 4.835 4.120 0.013 0.000 0.311 257 V C -1.551 174.570 176.094 0.046 0.000 1.104 257 V CA -1.250 61.064 62.300 0.024 0.000 0.954 257 V CB 2.379 34.146 31.823 -0.095 0.000 1.022 257 V HN 0.421 nan 8.190 nan 0.000 0.427 258 R N 4.549 125.055 120.500 0.010 0.000 2.832 258 R HA 0.503 4.851 4.340 0.013 0.000 0.271 258 R C -2.121 174.144 176.300 -0.058 0.000 0.996 258 R CA -1.794 54.304 56.100 -0.003 0.000 0.977 258 R CB 1.333 31.625 30.300 -0.013 0.000 1.168 258 R HN 0.387 nan 8.270 nan 0.000 0.482 259 P HA -0.254 nan 4.420 nan 0.000 0.217 259 P C 0.928 178.112 177.300 -0.194 0.000 1.151 259 P CA 1.776 64.708 63.100 -0.279 0.000 0.849 259 P CB 0.103 31.287 31.700 -0.861 0.000 0.787 260 A N -0.144 122.577 122.820 -0.165 0.000 1.986 260 A HA -0.231 4.097 4.320 0.013 0.000 0.220 260 A C 1.823 179.387 177.584 -0.034 0.000 1.171 260 A CA 1.995 53.985 52.037 -0.079 0.000 0.640 260 A CB -1.262 17.709 19.000 -0.049 0.000 0.811 260 A HN 0.164 nan 8.150 nan 0.000 0.451 261 D N -0.960 119.428 120.400 -0.020 0.000 2.355 261 D HA 0.107 4.755 4.640 0.013 0.000 0.218 261 D C 1.112 177.464 176.300 0.086 0.000 1.004 261 D CA 0.578 54.588 54.000 0.016 0.000 0.880 261 D CB 0.221 41.032 40.800 0.019 0.000 0.911 261 D HN 0.474 nan 8.370 nan 0.000 0.528 262 L N -0.027 121.238 121.223 0.070 0.000 2.858 262 L HA 0.190 4.538 4.340 0.013 0.000 0.251 262 L C 1.990 178.908 176.870 0.079 0.000 1.149 262 L CA 0.038 54.950 54.840 0.121 0.000 0.955 262 L CB 0.492 42.601 42.059 0.083 0.000 1.289 262 L HN -0.130 nan 8.230 nan 0.000 0.542 263 L N -0.451 120.789 121.223 0.027 0.000 2.141 263 L HA -0.083 4.265 4.340 0.013 0.000 0.209 263 L C 0.678 177.416 176.870 -0.220 0.000 1.094 263 L CA 0.912 55.694 54.840 -0.096 0.000 0.763 263 L CB -0.283 41.779 42.059 0.003 0.000 0.908 263 L HN 0.233 nan 8.230 nan 0.000 0.437 264 D N -0.212 120.111 120.400 -0.129 0.000 2.443 264 D HA 0.019 4.667 4.640 0.013 0.000 0.221 264 D C 1.434 177.604 176.300 -0.216 0.000 1.097 264 D CA -0.385 53.494 54.000 -0.202 0.000 0.865 264 D CB 0.606 41.282 40.800 -0.208 0.000 1.034 264 D HN 0.201 nan 8.370 nan 0.000 0.511 265 H N 1.846 120.769 119.070 -0.245 0.000 2.456 265 H HA -0.130 4.433 4.556 0.010 0.000 0.296 265 H C 1.231 176.292 175.328 -0.444 0.000 1.079 265 H CA 1.601 57.423 56.048 -0.377 0.000 1.322 265 H CB -0.742 28.742 29.762 -0.462 0.000 1.388 265 H HN 0.419 nan 8.280 nan 0.000 0.538 266 T N -1.548 112.471 114.554 -0.893 0.000 3.007 266 T HA 0.132 4.490 4.350 0.013 0.000 0.270 266 T C 2.200 176.654 174.700 -0.410 0.000 1.107 266 T CA 0.796 62.528 62.100 -0.614 0.000 1.118 266 T CB -0.506 68.052 68.868 -0.516 0.000 0.889 266 T HN 0.475 nan 8.240 nan 0.000 0.506 267 A N -0.053 122.488 122.820 -0.464 0.000 2.125 267 A HA 0.120 4.448 4.320 0.013 0.000 0.219 267 A C 1.583 178.768 177.584 -0.664 0.000 1.156 267 A CA 0.939 52.625 52.037 -0.585 0.000 0.671 267 A CB -0.657 17.877 19.000 -0.776 0.000 0.794 267 A HN 0.758 nan 8.150 nan 0.000 0.459 268 Y N -3.202 116.932 120.300 -0.276 0.000 2.572 268 Y HA 0.327 4.869 4.550 -0.013 0.000 0.274 268 Y C 0.279 176.164 175.900 -0.025 0.000 1.135 268 Y CA -0.309 57.709 58.100 -0.137 0.000 1.230 268 Y CB 0.482 38.898 38.460 -0.073 0.000 1.293 268 Y HN 0.401 nan 8.280 nan 0.000 0.501 269 Y N -1.983 118.366 120.300 0.082 0.000 2.677 269 Y HA 0.688 5.235 4.550 -0.006 0.000 0.334 269 Y C -0.641 175.224 175.900 -0.058 0.000 1.196 269 Y CA -1.743 56.344 58.100 -0.021 0.000 1.059 269 Y CB 0.780 39.200 38.460 -0.068 0.000 1.315 269 Y HN -0.096 nan 8.280 nan 0.000 0.455 270 T N -1.521 113.082 114.554 0.080 0.000 2.910 270 T HA 0.769 5.127 4.350 0.013 0.000 0.287 270 T C -1.171 173.478 174.700 -0.086 0.000 1.050 270 T CA -0.791 61.334 62.100 0.040 0.000 1.011 270 T CB 1.754 70.675 68.868 0.090 0.000 1.195 270 T HN 0.501 nan 8.240 nan 0.000 0.540 271 F N 1.212 121.310 119.950 0.247 0.000 2.440 271 F HA 0.329 4.873 4.527 0.028 0.000 0.328 271 F C 1.740 177.649 175.800 0.182 0.000 1.070 271 F CA -0.833 57.294 58.000 0.211 0.000 1.011 271 F CB 1.204 40.273 39.000 0.115 0.000 1.226 271 F HN 0.781 nan 8.300 nan 0.000 0.491 272 D N 0.833 121.476 120.400 0.406 0.000 2.149 272 D HA -0.069 4.579 4.640 0.013 0.000 0.198 272 D C 0.172 176.609 176.300 0.228 0.000 0.990 272 D CA 1.281 55.435 54.000 0.257 0.000 0.839 272 D CB -0.177 40.755 40.800 0.220 0.000 0.948 272 D HN 0.419 nan 8.370 nan 0.000 0.460 273 A N -0.736 122.239 122.820 0.259 0.000 2.488 273 A HA 0.606 4.934 4.320 0.013 0.000 0.295 273 A C -1.900 175.757 177.584 0.123 0.000 1.045 273 A CA -0.768 51.369 52.037 0.167 0.000 0.703 273 A CB 1.483 20.557 19.000 0.122 0.000 1.271 273 A HN 0.161 nan 8.150 nan 0.000 0.400 274 L N 1.576 122.863 121.223 0.106 0.000 2.541 274 L HA 0.530 4.878 4.340 0.013 0.000 0.266 274 L C -0.217 176.680 176.870 0.044 0.000 0.966 274 L CA -0.102 54.759 54.840 0.035 0.000 0.871 274 L CB 1.779 43.897 42.059 0.098 0.000 1.232 274 L HN 0.881 nan 8.230 nan 0.000 0.408 275 E N 3.485 123.691 120.200 0.010 0.000 2.415 275 E HA 0.040 4.398 4.350 0.013 0.000 0.262 275 E C -0.448 176.183 176.600 0.052 0.000 1.038 275 E CA 0.093 56.515 56.400 0.036 0.000 0.921 275 E CB 0.492 30.191 29.700 -0.002 0.000 0.950 275 E HN 0.588 nan 8.360 nan 0.000 0.438 276 H N 2.039 121.125 119.070 0.027 0.000 2.671 276 H HA -0.010 4.554 4.556 0.013 0.000 0.372 276 H C -0.418 174.952 175.328 0.071 0.000 1.227 276 H CA -0.216 55.862 56.048 0.050 0.000 1.426 276 H CB 0.553 30.341 29.762 0.043 0.000 1.480 276 H HN 0.626 nan 8.280 nan 0.000 0.611 277 H N 1.606 120.672 119.070 -0.007 0.000 3.184 277 H HA -0.012 4.552 4.556 0.013 0.000 0.274 277 H C -0.430 174.954 175.328 0.094 0.000 0.962 277 H CA 0.566 56.614 56.048 -0.001 0.000 1.441 277 H CB -0.466 29.264 29.762 -0.053 0.000 1.518 277 H HN 0.535 nan 8.280 nan 0.000 0.539 278 H N 0.000 118.845 119.070 -0.375 0.000 2.539 278 H HA 0.000 4.564 4.556 0.013 0.000 0.296 278 H CA 0.000 55.857 56.048 -0.319 0.000 1.023 278 H CB 0.000 29.676 29.762 -0.143 0.000 1.292 278 H HN 0.000 nan 8.280 nan 0.000 0.496