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 3bqu_1_C DATA FIRST_RESID 1 DATA SEQUENCE ETTVTQSPAS LXXXXXXXVT IRcITSTDID DDMNWYQQKP GEPPRLLISD DATA SEQUENCE GNTLRPGVPS RFSSSGYGTD FVFTXXXXXS EDVADYYcLQ SDNLPYTFGG DATA SEQUENCE GTNLXXXRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DXXXXXNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKX DATA SEQUENCE XXSPIVKSF 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.585 176.600 -0.025 0.000 1.382 1 E CA 0.000 56.382 56.400 -0.029 0.000 0.976 1 E CB 0.000 29.687 29.700 -0.021 0.000 0.812 2 T N 1.024 115.564 114.554 -0.023 0.000 4.152 2 T HA 0.193 4.543 4.350 0.000 0.000 0.237 2 T C -0.806 173.888 174.700 -0.009 0.000 0.971 2 T CA -0.325 61.765 62.100 -0.017 0.000 1.328 2 T CB 0.202 69.050 68.868 -0.033 0.000 0.912 2 T HN 0.297 nan 8.240 nan 0.000 0.587 3 T N 2.781 117.336 114.554 0.002 0.000 2.542 3 T HA 0.054 4.404 4.350 0.000 0.000 0.246 3 T C 0.710 175.419 174.700 0.015 0.000 1.052 3 T CA 0.392 62.498 62.100 0.010 0.000 1.251 3 T CB -0.226 68.652 68.868 0.017 0.000 1.031 3 T HN 0.211 nan 8.240 nan 0.000 0.498 4 V N 5.002 124.920 119.914 0.007 0.000 2.465 4 V HA 0.356 4.476 4.120 0.000 0.000 0.279 4 V C 0.682 176.791 176.094 0.025 0.000 1.045 4 V CA -0.537 61.763 62.300 -0.000 0.000 0.938 4 V CB 1.625 33.417 31.823 -0.052 0.000 0.986 4 V HN 0.854 nan 8.190 nan 0.000 0.467 5 T N 5.468 120.047 114.554 0.042 0.000 2.815 5 T HA 0.394 4.744 4.350 0.000 0.000 0.289 5 T C -0.431 174.313 174.700 0.072 0.000 1.000 5 T CA -0.598 61.537 62.100 0.058 0.000 0.958 5 T CB 1.102 70.007 68.868 0.061 0.000 0.944 5 T HN 0.660 nan 8.240 nan 0.000 0.442 6 Q N 1.870 121.715 119.800 0.075 0.000 2.227 6 Q HA 0.705 5.045 4.340 0.000 0.000 0.245 6 Q C -0.372 175.689 176.000 0.102 0.000 0.926 6 Q CA -0.809 55.051 55.803 0.095 0.000 0.895 6 Q CB 1.738 30.531 28.738 0.092 0.000 1.230 6 Q HN 0.798 nan 8.270 nan 0.000 0.450 7 S N 0.029 115.803 115.700 0.123 0.000 2.584 7 S HA 0.504 4.974 4.470 0.000 0.000 0.280 7 S C -2.842 171.826 174.600 0.114 0.000 1.162 7 S CA -1.091 57.171 58.200 0.104 0.000 0.951 7 S CB 2.109 65.365 63.200 0.093 0.000 1.108 7 S HN 0.368 nan 8.310 nan 0.000 0.464 8 P HA 0.520 nan 4.420 nan 0.000 0.297 8 P C 0.234 177.578 177.300 0.073 0.000 1.303 8 P CA -0.431 62.712 63.100 0.072 0.000 0.753 8 P CB 0.769 32.504 31.700 0.059 0.000 1.281 9 A N -1.036 121.820 122.820 0.060 0.000 2.390 9 A HA 0.419 4.739 4.320 0.000 0.000 0.232 9 A C 0.340 177.956 177.584 0.053 0.000 1.233 9 A CA 0.349 52.420 52.037 0.057 0.000 0.907 9 A CB -0.516 18.516 19.000 0.054 0.000 0.967 9 A HN 0.661 nan 8.150 nan 0.000 0.512 10 S N -0.989 114.743 115.700 0.054 0.000 2.608 10 S HA 0.599 5.069 4.470 0.000 0.000 0.285 10 S C -1.165 173.467 174.600 0.054 0.000 1.108 10 S CA -0.322 57.912 58.200 0.056 0.000 0.858 10 S CB 0.482 63.709 63.200 0.045 0.000 1.077 10 S HN 1.517 nan 8.310 nan 0.000 0.450 20 T N 5.243 119.753 114.554 -0.074 0.000 2.937 20 T HA 0.732 5.082 4.350 0.000 0.000 0.297 20 T C -1.091 173.645 174.700 0.060 0.000 0.991 20 T CA -0.342 61.734 62.100 -0.041 0.000 0.990 20 T CB 0.564 69.414 68.868 -0.029 0.000 0.991 20 T HN 0.444 nan 8.240 nan 0.000 0.440 21 I N 3.877 124.539 120.570 0.153 0.000 2.577 21 I HA 0.600 4.770 4.170 0.000 0.000 0.305 21 I C 0.537 176.856 176.117 0.337 0.000 0.986 21 I CA -0.998 60.467 61.300 0.274 0.000 1.189 21 I CB 1.874 40.144 38.000 0.450 0.000 1.355 21 I HN 0.642 nan 8.210 nan 0.000 0.476 22 R N 1.954 122.647 120.500 0.321 0.000 2.803 22 R HA 0.702 5.043 4.340 0.000 0.000 0.276 22 R C -1.589 174.898 176.300 0.312 0.000 0.978 22 R CA -0.306 55.984 56.100 0.317 0.000 0.939 22 R CB 1.979 32.398 30.300 0.199 0.000 1.179 22 R HN 0.639 nan 8.270 nan 0.000 0.472 23 c N 3.735 122.530 118.600 0.325 0.000 2.982 23 c HA 0.398 4.968 4.570 0.000 0.000 0.372 23 c C -1.163 173.097 174.090 0.283 0.000 1.061 23 c CA -0.816 55.639 56.329 0.210 0.000 1.309 23 c CB 0.151 42.675 42.510 0.023 0.000 1.766 23 c HN 0.630 nan 8.230 nan 0.000 0.504 24 I N 3.373 124.063 120.570 0.201 0.000 2.437 24 I HA 0.593 4.763 4.170 0.000 0.000 0.298 24 I C 0.908 177.114 176.117 0.148 0.000 0.984 24 I CA 0.379 61.800 61.300 0.201 0.000 1.214 24 I CB 1.895 39.974 38.000 0.131 0.000 1.365 24 I HN 0.672 nan 8.210 nan 0.000 0.469 25 T N 0.332 114.986 114.554 0.167 0.000 2.918 25 T HA 0.281 4.631 4.350 0.000 0.000 0.286 25 T C 0.909 175.655 174.700 0.076 0.000 1.026 25 T CA -0.471 61.689 62.100 0.101 0.000 1.031 25 T CB 1.561 70.487 68.868 0.097 0.000 1.046 25 T HN 0.473 nan 8.240 nan 0.000 0.479 26 S N 1.296 117.024 115.700 0.046 0.000 2.419 26 S HA 0.005 4.475 4.470 0.000 0.000 0.235 26 S C 0.758 175.379 174.600 0.035 0.000 1.019 26 S CA 0.939 59.160 58.200 0.035 0.000 0.982 26 S CB -0.514 62.698 63.200 0.021 0.000 0.789 26 S HN 0.877 nan 8.310 nan 0.000 0.490 27 T N 1.234 115.811 114.554 0.038 0.000 2.908 27 T HA 0.411 4.761 4.350 0.000 0.000 0.290 27 T C -1.006 173.728 174.700 0.057 0.000 1.034 27 T CA -0.678 61.443 62.100 0.035 0.000 1.010 27 T CB 1.675 70.553 68.868 0.016 0.000 1.068 27 T HN 0.305 nan 8.240 nan 0.000 0.481 28 D N 1.075 121.506 120.400 0.052 0.000 2.344 28 D HA 0.569 5.209 4.640 0.000 0.000 0.244 28 D C -0.094 176.238 176.300 0.054 0.000 1.134 28 D CA -0.317 53.721 54.000 0.063 0.000 0.930 28 D CB 0.411 41.245 40.800 0.057 0.000 1.175 28 D HN 0.609 nan 8.370 nan 0.000 0.437 29 I N -2.169 118.432 120.570 0.052 0.000 3.171 29 I HA 0.373 4.543 4.170 0.000 0.000 0.312 29 I C -0.878 175.183 176.117 -0.094 0.000 1.402 29 I CA -1.217 60.091 61.300 0.013 0.000 0.926 29 I CB 1.028 39.045 38.000 0.027 0.000 1.320 29 I HN 0.198 nan 8.210 nan 0.000 0.522 30 D N 1.381 121.712 120.400 -0.116 0.000 2.169 30 D HA 0.073 4.713 4.640 0.000 0.000 0.253 30 D C 0.130 176.239 176.300 -0.318 0.000 1.257 30 D CA 0.289 54.132 54.000 -0.262 0.000 0.976 30 D CB 0.107 40.861 40.800 -0.077 0.000 1.195 30 D HN 0.761 nan 8.370 nan 0.000 0.534 31 D N -1.070 119.177 120.400 -0.256 0.000 2.325 31 D HA 0.006 4.646 4.640 0.000 0.000 0.234 31 D C -0.648 175.669 176.300 0.028 0.000 1.122 31 D CA -0.153 53.857 54.000 0.017 0.000 0.850 31 D CB -0.636 40.231 40.800 0.112 0.000 0.921 31 D HN 0.095 nan 8.370 nan 0.000 0.513 32 D N 1.420 121.790 120.400 -0.049 0.000 2.422 32 D HA 0.129 4.769 4.640 0.000 0.000 0.263 32 D C -0.168 176.002 176.300 -0.217 0.000 1.334 32 D CA 0.299 54.247 54.000 -0.088 0.000 1.105 32 D CB 0.034 40.799 40.800 -0.058 0.000 1.107 32 D HN 0.202 nan 8.370 nan 0.000 0.522 33 M N 2.641 122.096 119.600 -0.242 0.000 2.284 33 M HA 0.181 4.661 4.480 0.000 0.000 0.229 33 M C -1.911 174.214 176.300 -0.291 0.000 0.984 33 M CA -0.549 54.488 55.300 -0.438 0.000 1.016 33 M CB 0.933 33.012 32.600 -0.868 0.000 2.379 33 M HN -0.157 nan 8.290 nan 0.000 0.459 34 N N 2.478 120.988 118.700 -0.317 0.000 2.434 34 N HA 0.591 5.331 4.740 0.000 0.000 0.266 34 N C -1.548 173.699 175.510 -0.439 0.000 1.223 34 N CA 0.102 53.015 53.050 -0.228 0.000 0.972 34 N CB 0.726 39.099 38.487 -0.191 0.000 1.207 34 N HN 0.683 nan 8.380 nan 0.000 0.525 35 W N 0.474 121.570 121.300 -0.340 0.000 2.830 35 W HA 0.376 5.036 4.660 0.000 0.000 0.335 35 W C -1.102 175.155 176.519 -0.436 0.000 1.043 35 W CA -0.496 56.664 57.345 -0.309 0.000 1.239 35 W CB 0.593 29.799 29.460 -0.424 0.000 1.378 35 W HN 0.318 nan 8.180 nan 0.000 0.456 36 Y N 1.569 121.903 120.300 0.057 0.000 2.393 36 Y HA 0.403 4.953 4.550 0.000 0.000 0.341 36 Y C 0.138 176.004 175.900 -0.057 0.000 0.988 36 Y CA -1.389 56.729 58.100 0.029 0.000 1.078 36 Y CB 2.004 40.522 38.460 0.096 0.000 1.203 36 Y HN 0.322 nan 8.280 nan 0.000 0.453 37 Q N 3.371 123.139 119.800 -0.054 0.000 2.307 37 Q HA 0.333 4.673 4.340 0.000 0.000 0.262 37 Q C -1.333 174.573 176.000 -0.156 0.000 0.961 37 Q CA -0.780 54.800 55.803 -0.371 0.000 0.882 37 Q CB 1.441 29.911 28.738 -0.446 0.000 1.264 37 Q HN 0.816 nan 8.270 nan 0.000 0.446 38 Q N 4.331 124.039 119.800 -0.152 0.000 2.320 38 Q HA 0.332 4.672 4.340 0.000 0.000 0.268 38 Q C -1.356 174.625 176.000 -0.032 0.000 1.023 38 Q CA -0.516 55.278 55.803 -0.014 0.000 0.744 38 Q CB 1.266 30.085 28.738 0.136 0.000 1.246 38 Q HN 0.522 nan 8.270 nan 0.000 0.462 39 K N 3.756 124.141 120.400 -0.024 0.000 2.098 39 K HA 0.429 4.749 4.320 0.000 0.000 0.257 39 K C -2.309 174.299 176.600 0.014 0.000 0.999 39 K CA -1.847 54.438 56.287 -0.004 0.000 0.924 39 K CB 0.740 33.238 32.500 -0.003 0.000 1.028 39 K HN 0.497 nan 8.250 nan 0.000 0.466 40 P HA -0.090 nan 4.420 nan 0.000 0.264 40 P C 0.423 177.732 177.300 0.015 0.000 1.193 40 P CA 0.696 63.813 63.100 0.028 0.000 0.763 40 P CB 0.490 32.212 31.700 0.038 0.000 0.810 41 G N 1.932 110.739 108.800 0.012 0.000 2.159 41 G HA2 -0.199 3.762 3.960 0.000 0.000 0.256 41 G HA3 -0.199 3.762 3.960 0.000 0.000 0.256 41 G C -0.133 174.765 174.900 -0.004 0.000 0.977 41 G CA 0.480 45.581 45.100 0.003 0.000 0.652 41 G HN 0.812 nan 8.290 nan 0.000 0.531 42 E N -0.352 119.845 120.200 -0.004 0.000 2.433 42 E HA 0.687 5.037 4.350 0.000 0.000 0.278 42 E C -3.011 173.581 176.600 -0.013 0.000 0.976 42 E CA -2.262 54.133 56.400 -0.009 0.000 0.793 42 E CB 2.117 31.814 29.700 -0.005 0.000 1.311 42 E HN 0.131 nan 8.360 nan 0.000 0.460 43 P HA 0.262 nan 4.420 nan 0.000 0.274 43 P C -2.488 174.810 177.300 -0.004 0.000 1.256 43 P CA -1.216 61.867 63.100 -0.028 0.000 0.795 43 P CB -0.362 31.320 31.700 -0.030 0.000 1.038 44 P HA 0.225 nan 4.420 nan 0.000 0.272 44 P C -0.127 177.254 177.300 0.135 0.000 1.223 44 P CA 0.169 63.314 63.100 0.076 0.000 0.784 44 P CB 0.493 32.222 31.700 0.048 0.000 0.923 45 R N 1.476 122.060 120.500 0.140 0.000 2.445 45 R HA 0.404 4.744 4.340 0.000 0.000 0.308 45 R C -0.653 175.678 176.300 0.051 0.000 0.961 45 R CA -1.215 54.933 56.100 0.081 0.000 0.862 45 R CB 1.215 31.507 30.300 -0.013 0.000 1.144 45 R HN 0.379 nan 8.270 nan 0.000 0.447 46 L N 4.406 125.618 121.223 -0.019 0.000 2.410 46 L HA 0.103 4.443 4.340 0.000 0.000 0.273 46 L C 0.203 176.922 176.870 -0.252 0.000 1.144 46 L CA 0.747 55.405 54.840 -0.304 0.000 0.863 46 L CB 0.406 42.354 42.059 -0.186 0.000 1.140 46 L HN 0.733 nan 8.230 nan 0.000 0.463 47 L N 5.231 126.266 121.223 -0.313 0.000 2.526 47 L HA 0.378 4.718 4.340 0.000 0.000 0.210 47 L C 0.084 176.892 176.870 -0.103 0.000 1.048 47 L CA 0.119 54.833 54.840 -0.210 0.000 0.852 47 L CB 0.212 42.123 42.059 -0.246 0.000 1.128 47 L HN 0.474 nan 8.230 nan 0.000 0.482 48 I N -1.466 119.059 120.570 -0.076 0.000 2.802 48 I HA 0.299 4.469 4.170 0.000 0.000 0.298 48 I C -0.501 175.611 176.117 -0.009 0.000 1.176 48 I CA -0.306 61.014 61.300 0.033 0.000 1.025 48 I CB 2.415 40.519 38.000 0.173 0.000 1.243 48 I HN -0.106 nan 8.210 nan 0.000 0.424 49 S N 1.524 117.228 115.700 0.007 0.000 2.561 49 S HA 0.238 4.708 4.470 0.000 0.000 0.282 49 S C -0.857 173.756 174.600 0.022 0.000 1.123 49 S CA -0.679 57.509 58.200 -0.020 0.000 1.011 49 S CB 0.510 63.695 63.200 -0.024 0.000 1.244 49 S HN 0.787 nan 8.310 nan 0.000 0.503 50 D N 0.422 120.823 120.400 0.002 0.000 2.425 50 D HA 0.249 4.889 4.640 0.000 0.000 0.247 50 D C 0.581 176.919 176.300 0.063 0.000 1.147 50 D CA 0.463 54.473 54.000 0.016 0.000 0.879 50 D CB 0.021 40.822 40.800 0.002 0.000 1.179 50 D HN 0.863 nan 8.370 nan 0.000 0.456 51 G N 3.810 112.671 108.800 0.103 0.000 2.351 51 G HA2 -0.334 3.626 3.960 0.000 0.000 0.297 51 G HA3 -0.334 3.626 3.960 0.000 0.000 0.297 51 G C 0.292 175.276 174.900 0.140 0.000 1.054 51 G CA 0.301 45.487 45.100 0.143 0.000 1.123 51 G HN 1.312 nan 8.290 nan 0.000 0.512 52 N N -1.898 116.903 118.700 0.169 0.000 2.691 52 N HA -0.140 4.600 4.740 0.000 0.000 0.277 52 N C -0.115 175.454 175.510 0.097 0.000 1.029 52 N CA 1.523 54.658 53.050 0.142 0.000 0.798 52 N CB -1.653 36.914 38.487 0.133 0.000 0.922 52 N HN 0.575 nan 8.380 nan 0.000 0.562 53 T N 1.946 116.548 114.554 0.081 0.000 3.053 53 T HA 0.282 4.632 4.350 0.000 0.000 0.363 53 T C 0.577 175.303 174.700 0.044 0.000 1.239 53 T CA -0.742 61.391 62.100 0.055 0.000 1.071 53 T CB 0.434 69.326 68.868 0.041 0.000 1.089 53 T HN 0.355 nan 8.240 nan 0.000 0.527 54 L N 3.147 124.401 121.223 0.052 0.000 2.628 54 L HA 0.108 4.448 4.340 0.000 0.000 0.274 54 L C 1.069 177.955 176.870 0.026 0.000 1.209 54 L CA -0.269 54.601 54.840 0.051 0.000 0.930 54 L CB 0.156 42.261 42.059 0.076 0.000 1.183 54 L HN 0.448 nan 8.230 nan 0.000 0.492 55 R N 8.191 128.691 120.500 0.001 0.000 2.480 55 R HA 0.052 4.392 4.340 0.000 0.000 0.303 55 R C -2.149 174.155 176.300 0.008 0.000 0.985 55 R CA -0.996 55.098 56.100 -0.010 0.000 1.051 55 R CB 0.079 30.354 30.300 -0.040 0.000 0.935 55 R HN 0.240 nan 8.270 nan 0.000 0.410 56 P HA 0.026 nan 4.420 nan 0.000 0.260 56 P C 0.108 177.419 177.300 0.018 0.000 1.185 56 P CA 1.043 64.153 63.100 0.018 0.000 0.763 56 P CB 0.572 32.280 31.700 0.013 0.000 0.776 57 G N 1.335 110.152 108.800 0.028 0.000 2.154 57 G HA2 -0.114 3.846 3.960 0.000 0.000 0.186 57 G HA3 -0.114 3.846 3.960 0.000 0.000 0.186 57 G C -0.342 174.586 174.900 0.046 0.000 1.000 57 G CA -0.305 44.813 45.100 0.031 0.000 0.664 57 G HN 0.542 nan 8.290 nan 0.000 0.513 58 V N 0.895 120.847 119.914 0.064 0.000 2.555 58 V HA 0.592 4.712 4.120 0.000 0.000 0.302 58 V C -1.597 174.609 176.094 0.185 0.000 1.038 58 V CA -1.781 60.585 62.300 0.110 0.000 0.887 58 V CB 1.799 33.659 31.823 0.062 0.000 0.991 58 V HN 0.128 nan 8.190 nan 0.000 0.434 59 P HA 0.047 nan 4.420 nan 0.000 0.266 59 P C 0.690 178.099 177.300 0.181 0.000 1.186 59 P CA 0.333 63.558 63.100 0.208 0.000 0.767 59 P CB 0.443 32.267 31.700 0.207 0.000 0.820 60 S N 1.346 117.068 115.700 0.038 0.000 2.489 60 S HA -0.059 4.411 4.470 0.000 0.000 0.228 60 S C 1.313 175.856 174.600 -0.096 0.000 0.995 60 S CA 0.548 58.749 58.200 0.001 0.000 0.934 60 S CB -0.334 62.853 63.200 -0.021 0.000 0.771 60 S HN 0.443 nan 8.310 nan 0.000 0.522 61 R N 0.404 120.756 120.500 -0.246 0.000 2.377 61 R HA 0.029 4.369 4.340 0.000 0.000 0.207 61 R C -0.599 175.316 176.300 -0.641 0.000 1.075 61 R CA 0.556 56.377 56.100 -0.465 0.000 1.035 61 R CB -0.330 29.602 30.300 -0.612 0.000 0.857 61 R HN 0.297 nan 8.270 nan 0.000 0.475 62 F N 0.352 120.221 119.950 -0.136 0.000 2.443 62 F HA 0.327 4.854 4.527 0.000 0.000 0.335 62 F C 0.437 176.135 175.800 -0.170 0.000 1.104 62 F CA -0.887 56.992 58.000 -0.201 0.000 1.013 62 F CB 1.832 40.820 39.000 -0.019 0.000 1.136 62 F HN -0.169 nan 8.300 nan 0.000 0.470 63 S N 0.211 115.861 115.700 -0.082 0.000 2.533 63 S HA 0.544 5.014 4.470 0.000 0.000 0.271 63 S C -0.971 173.571 174.600 -0.098 0.000 1.143 63 S CA -0.867 57.295 58.200 -0.064 0.000 0.891 63 S CB 1.633 64.775 63.200 -0.096 0.000 1.105 63 S HN 0.518 nan 8.310 nan 0.000 0.468 64 S N 2.171 117.862 115.700 -0.015 0.000 2.252 64 S HA 0.542 5.012 4.470 0.000 0.000 0.180 64 S C -0.087 174.590 174.600 0.127 0.000 1.534 64 S CA -0.495 57.705 58.200 0.001 0.000 1.141 64 S CB -0.451 62.801 63.200 0.086 0.000 1.122 64 S HN 0.718 nan 8.310 nan 0.000 0.475 65 S N 1.903 117.656 115.700 0.088 0.000 2.608 65 S HA 0.817 5.287 4.470 0.000 0.000 0.261 65 S C 0.643 175.372 174.600 0.214 0.000 1.314 65 S CA 0.237 58.508 58.200 0.119 0.000 0.992 65 S CB 0.790 64.023 63.200 0.055 0.000 0.935 65 S HN 1.400 nan 8.310 nan 0.000 0.564 66 G N -0.201 108.695 108.800 0.160 0.000 2.539 66 G HA2 0.182 4.142 3.960 0.000 0.000 0.686 66 G HA3 0.182 4.142 3.960 0.000 0.000 0.686 66 G C -1.558 173.384 174.900 0.071 0.000 1.258 66 G CA -0.742 44.403 45.100 0.074 0.000 0.846 66 G HN 0.925 nan 8.290 nan 0.000 0.647 67 Y N 0.026 120.068 120.300 -0.430 0.000 2.522 67 Y HA 0.506 5.056 4.550 0.000 0.000 0.326 67 Y C 0.949 176.593 175.900 -0.426 0.000 1.198 67 Y CA 1.314 59.238 58.100 -0.294 0.000 1.112 67 Y CB 1.123 39.541 38.460 -0.070 0.000 1.342 67 Y HN 2.633 nan 8.280 nan 0.000 0.460 68 G N 2.595 111.184 108.800 -0.350 0.000 4.933 68 G HA2 -0.336 3.624 3.960 0.000 0.000 0.285 68 G HA3 -0.336 3.624 3.960 0.000 0.000 0.285 68 G C 0.750 175.592 174.900 -0.098 0.000 1.596 68 G CA 1.055 46.104 45.100 -0.086 0.000 1.081 68 G HN 1.612 nan 8.290 nan 0.000 0.710 69 T N -2.556 111.867 114.554 -0.218 0.000 3.051 69 T HA 0.397 4.747 4.350 0.000 0.000 0.254 69 T C 0.005 174.670 174.700 -0.058 0.000 0.916 69 T CA 1.105 63.211 62.100 0.010 0.000 0.894 69 T CB 0.778 69.679 68.868 0.054 0.000 1.251 69 T HN 0.399 nan 8.240 nan 0.000 0.517 70 D N 1.584 121.805 120.400 -0.298 0.000 2.412 70 D HA 0.595 5.235 4.640 0.000 0.000 0.224 70 D C -1.207 174.915 176.300 -0.296 0.000 1.093 70 D CA -0.248 53.673 54.000 -0.132 0.000 0.850 70 D CB 0.569 41.338 40.800 -0.051 0.000 1.046 70 D HN 0.266 nan 8.370 nan 0.000 0.507 71 F N 1.015 121.074 119.950 0.182 0.000 2.556 71 F HA 0.676 5.203 4.527 0.000 0.000 0.327 71 F C 0.238 176.230 175.800 0.319 0.000 1.059 71 F CA -1.095 57.066 58.000 0.270 0.000 0.953 71 F CB 1.203 40.418 39.000 0.358 0.000 1.227 71 F HN -0.014 nan 8.300 nan 0.000 0.478 72 V N 1.318 121.503 119.914 0.453 0.000 3.001 72 V HA 0.534 4.654 4.120 0.000 0.000 0.314 72 V C -1.614 174.505 176.094 0.041 0.000 1.099 72 V CA -1.017 61.437 62.300 0.256 0.000 0.989 72 V CB 2.579 34.473 31.823 0.117 0.000 1.040 72 V HN 0.584 nan 8.190 nan 0.000 0.434 73 F N 1.499 121.256 119.950 -0.322 0.000 2.617 73 F HA 0.714 5.241 4.527 0.000 0.000 0.325 73 F C -0.350 175.266 175.800 -0.306 0.000 1.179 73 F CA 0.085 57.701 58.000 -0.640 0.000 0.965 73 F CB 1.851 40.086 39.000 -1.274 0.000 1.232 73 F HN 0.603 nan 8.300 nan 0.000 0.461 81 E N 0.791 121.013 120.200 0.037 0.000 2.496 81 E HA 0.299 4.649 4.350 0.000 0.000 0.200 81 E C -0.686 175.988 176.600 0.124 0.000 1.016 81 E CA -0.045 56.392 56.400 0.061 0.000 0.962 81 E CB -0.113 29.619 29.700 0.054 0.000 1.071 81 E HN 0.131 nan 8.360 nan 0.000 0.457 82 D N 0.465 120.958 120.400 0.155 0.000 2.479 82 D HA 0.075 4.715 4.640 0.000 0.000 0.218 82 D C -0.531 175.955 176.300 0.309 0.000 1.177 82 D CA -0.119 54.056 54.000 0.291 0.000 0.830 82 D CB 1.138 42.117 40.800 0.300 0.000 1.014 82 D HN -0.008 nan 8.370 nan 0.000 0.503 83 V N 1.430 121.452 119.914 0.179 0.000 2.370 83 V HA 0.662 4.782 4.120 0.000 0.000 0.257 83 V C 0.466 176.645 176.094 0.141 0.000 1.064 83 V CA 0.015 62.410 62.300 0.158 0.000 0.975 83 V CB -0.171 31.697 31.823 0.075 0.000 1.067 83 V HN 0.263 nan 8.190 nan 0.000 0.485 84 A N 4.375 127.313 122.820 0.196 0.000 2.483 84 A HA 0.644 4.964 4.320 0.000 0.000 0.294 84 A C -1.834 175.798 177.584 0.080 0.000 1.077 84 A CA -0.843 51.231 52.037 0.061 0.000 0.633 84 A CB 0.901 19.846 19.000 -0.092 0.000 1.318 84 A HN 0.525 nan 8.150 nan 0.000 0.455 85 D N 0.612 120.974 120.400 -0.064 0.000 2.198 85 D HA 0.577 5.217 4.640 0.000 0.000 0.245 85 D C -1.349 174.725 176.300 -0.376 0.000 1.079 85 D CA 0.711 54.624 54.000 -0.144 0.000 0.854 85 D CB 0.588 41.271 40.800 -0.194 0.000 1.148 85 D HN 0.317 nan 8.370 nan 0.000 0.456 86 Y N 1.357 121.455 120.300 -0.336 0.000 2.341 86 Y HA 0.406 4.957 4.550 0.000 0.000 0.337 86 Y C -0.414 175.245 175.900 -0.403 0.000 1.014 86 Y CA -0.719 57.248 58.100 -0.222 0.000 1.111 86 Y CB 0.878 39.322 38.460 -0.027 0.000 1.194 86 Y HN 0.255 nan 8.280 nan 0.000 0.462 87 Y N 0.674 121.074 120.300 0.167 0.000 2.446 87 Y HA 0.571 5.121 4.550 0.000 0.000 0.345 87 Y C -0.256 175.596 175.900 -0.080 0.000 0.984 87 Y CA -1.270 56.884 58.100 0.089 0.000 1.058 87 Y CB 1.406 39.952 38.460 0.143 0.000 1.220 87 Y HN 0.520 nan 8.280 nan 0.000 0.455 88 c N 4.088 122.599 118.600 -0.148 0.000 2.370 88 c HA 0.646 5.216 4.570 0.000 0.000 0.354 88 c C -0.595 173.262 174.090 -0.389 0.000 1.218 88 c CA -0.852 55.082 56.329 -0.658 0.000 2.154 88 c CB 0.905 42.898 42.510 -0.862 0.000 2.391 88 c HN 0.649 nan 8.230 nan 0.000 0.540 89 L N 3.937 124.853 121.223 -0.512 0.000 2.476 89 L HA 0.352 4.692 4.340 0.000 0.000 0.269 89 L C -0.640 175.957 176.870 -0.455 0.000 0.965 89 L CA 0.119 54.624 54.840 -0.559 0.000 0.845 89 L CB 1.496 43.224 42.059 -0.550 0.000 1.259 89 L HN 0.834 nan 8.230 nan 0.000 0.403 90 Q N 3.056 122.629 119.800 -0.379 0.000 2.307 90 Q HA 0.206 4.546 4.340 0.000 0.000 0.259 90 Q C -0.549 175.393 176.000 -0.096 0.000 0.998 90 Q CA 0.016 55.669 55.803 -0.250 0.000 0.923 90 Q CB 1.203 29.832 28.738 -0.182 0.000 1.196 90 Q HN 0.733 nan 8.270 nan 0.000 0.416 91 S N 3.561 119.203 115.700 -0.096 0.000 2.597 91 S HA -0.030 4.440 4.470 0.000 0.000 0.224 91 S C 0.582 175.265 174.600 0.140 0.000 0.955 91 S CA 0.156 58.351 58.200 -0.008 0.000 0.933 91 S CB 0.142 63.279 63.200 -0.104 0.000 0.788 91 S HN 0.770 nan 8.310 nan 0.000 0.488 92 D N 2.551 122.998 120.400 0.078 0.000 2.074 92 D HA 0.001 4.641 4.640 0.000 0.000 0.221 92 D C 0.669 176.991 176.300 0.036 0.000 0.972 92 D CA 1.182 55.207 54.000 0.042 0.000 0.901 92 D CB 0.090 40.884 40.800 -0.011 0.000 1.047 92 D HN 0.343 nan 8.370 nan 0.000 0.453 93 N N -1.710 116.945 118.700 -0.075 0.000 2.469 93 N HA 0.359 5.099 4.740 0.000 0.000 0.286 93 N C -1.464 173.781 175.510 -0.440 0.000 1.275 93 N CA -0.864 52.061 53.050 -0.209 0.000 0.790 93 N CB 0.869 39.281 38.487 -0.125 0.000 1.446 93 N HN -0.029 nan 8.380 nan 0.000 0.501 94 L N 1.772 122.703 121.223 -0.486 0.000 2.397 94 L HA 0.399 4.739 4.340 0.000 0.000 0.271 94 L C -2.014 174.702 176.870 -0.257 0.000 1.148 94 L CA -1.135 53.406 54.840 -0.498 0.000 0.825 94 L CB -0.047 41.784 42.059 -0.379 0.000 1.117 94 L HN 0.504 nan 8.230 nan 0.000 0.456 95 P HA 0.205 nan 4.420 nan 0.000 0.285 95 P C -1.276 175.899 177.300 -0.207 0.000 1.259 95 P CA -0.462 62.514 63.100 -0.207 0.000 0.794 95 P CB 0.284 31.933 31.700 -0.085 0.000 0.940 96 Y N 0.838 121.101 120.300 -0.062 0.000 2.650 96 Y HA 0.227 4.777 4.550 0.000 0.000 0.331 96 Y C 1.520 177.353 175.900 -0.112 0.000 1.165 96 Y CA 0.512 58.539 58.100 -0.122 0.000 1.473 96 Y CB -0.233 38.139 38.460 -0.146 0.000 1.224 96 Y HN 0.200 nan 8.280 nan 0.000 0.533 97 T N 3.918 118.460 114.554 -0.020 0.000 2.856 97 T HA 0.677 5.027 4.350 0.000 0.000 0.283 97 T C -0.441 174.182 174.700 -0.129 0.000 1.008 97 T CA -0.615 61.483 62.100 -0.004 0.000 0.997 97 T CB 0.434 69.299 68.868 -0.005 0.000 0.992 97 T HN 0.262 nan 8.240 nan 0.000 0.454 98 F N 1.801 121.697 119.950 -0.091 0.000 2.355 98 F HA 0.805 5.332 4.527 0.000 0.000 0.340 98 F C 1.393 177.150 175.800 -0.072 0.000 1.067 98 F CA -0.212 57.719 58.000 -0.115 0.000 1.116 98 F CB 0.686 39.581 39.000 -0.175 0.000 1.582 98 F HN 0.850 nan 8.300 nan 0.000 0.512 99 G N -1.220 107.709 108.800 0.214 0.000 3.013 99 G HA2 0.445 4.405 3.960 0.000 0.000 0.278 99 G HA3 0.445 4.405 3.960 0.000 0.000 0.278 99 G C 0.555 175.584 174.900 0.215 0.000 1.353 99 G CA -0.383 44.803 45.100 0.143 0.000 1.043 99 G HN 0.838 nan 8.290 nan 0.000 0.523 100 G N -1.242 107.654 108.800 0.161 0.000 2.679 100 G HA2 0.428 4.388 3.960 0.000 0.000 0.212 100 G HA3 0.428 4.388 3.960 0.000 0.000 0.212 100 G C 1.215 176.258 174.900 0.237 0.000 1.137 100 G CA 1.094 46.297 45.100 0.172 0.000 0.787 100 G HN 1.984 nan 8.290 nan 0.000 0.534 101 G N -1.367 107.566 108.800 0.222 0.000 2.645 101 G HA2 0.150 4.110 3.960 0.000 0.000 0.246 101 G HA3 0.150 4.110 3.960 0.000 0.000 0.246 101 G C -0.054 174.809 174.900 -0.061 0.000 1.322 101 G CA 0.450 45.508 45.100 -0.070 0.000 0.898 101 G HN 1.477 nan 8.290 nan 0.000 0.573 102 T N -0.645 113.820 114.554 -0.149 0.000 4.252 102 T HA 0.481 4.831 4.350 0.000 0.000 0.395 102 T C -0.339 174.391 174.700 0.050 0.000 1.131 102 T CA 0.658 62.759 62.100 0.001 0.000 1.087 102 T CB -0.206 68.701 68.868 0.065 0.000 1.218 102 T HN 1.871 nan 8.240 nan 0.000 0.470 103 N N 4.306 123.043 118.700 0.062 0.000 2.525 103 N HA 0.588 5.328 4.740 0.000 0.000 0.271 103 N C -0.286 175.316 175.510 0.154 0.000 1.194 103 N CA -0.708 52.412 53.050 0.116 0.000 0.964 103 N CB 0.880 39.425 38.487 0.097 0.000 1.126 103 N HN 0.483 nan 8.380 nan 0.000 0.452 109 A N 1.139 124.011 122.820 0.086 0.000 2.488 109 A HA 0.218 4.538 4.320 0.000 0.000 0.249 109 A C -0.393 177.372 177.584 0.301 0.000 1.083 109 A CA -0.109 52.028 52.037 0.165 0.000 0.768 109 A CB -0.142 18.913 19.000 0.092 0.000 1.017 109 A HN 0.550 nan 8.150 nan 0.000 0.496 110 D N 0.945 121.540 120.400 0.325 0.000 2.525 110 D HA 0.330 4.970 4.640 0.000 0.000 0.235 110 D C 0.271 176.759 176.300 0.313 0.000 1.137 110 D CA 1.455 55.670 54.000 0.359 0.000 0.868 110 D CB 0.795 41.698 40.800 0.172 0.000 1.180 110 D HN 0.696 nan 8.370 nan 0.000 0.465 111 A N 1.126 124.189 122.820 0.405 0.000 2.414 111 A HA 0.652 4.972 4.320 0.000 0.000 0.306 111 A C -0.467 177.335 177.584 0.362 0.000 1.054 111 A CA -0.719 51.506 52.037 0.313 0.000 0.724 111 A CB 1.675 20.829 19.000 0.258 0.000 1.267 111 A HN 0.549 nan 8.150 nan 0.000 0.418 112 A N 3.370 126.349 122.820 0.264 0.000 2.363 112 A HA 0.684 5.004 4.320 0.000 0.000 0.270 112 A C -2.284 175.428 177.584 0.213 0.000 1.121 112 A CA -1.425 50.762 52.037 0.249 0.000 0.800 112 A CB -0.287 18.815 19.000 0.169 0.000 1.052 112 A HN 0.598 nan 8.150 nan 0.000 0.493 113 P HA 0.120 nan 4.420 nan 0.000 0.271 113 P C -0.427 176.967 177.300 0.156 0.000 1.220 113 P CA 0.182 63.410 63.100 0.213 0.000 0.768 113 P CB 0.594 32.297 31.700 0.004 0.000 0.848 114 T N 3.346 118.005 114.554 0.176 0.000 3.162 114 T HA 0.148 4.498 4.350 0.000 0.000 0.316 114 T C 0.492 175.281 174.700 0.148 0.000 1.182 114 T CA -0.213 61.966 62.100 0.132 0.000 1.015 114 T CB -0.256 68.680 68.868 0.114 0.000 1.089 114 T HN 0.239 nan 8.240 nan 0.000 0.646 115 V N 3.636 123.618 119.914 0.114 0.000 2.811 115 V HA 0.476 4.596 4.120 0.000 0.000 0.302 115 V C -0.107 176.059 176.094 0.120 0.000 1.063 115 V CA 0.313 62.679 62.300 0.110 0.000 1.088 115 V CB 1.227 33.070 31.823 0.034 0.000 0.982 115 V HN 0.815 nan 8.190 nan 0.000 0.485 116 S N 6.336 122.143 115.700 0.178 0.000 2.614 116 S HA 0.523 4.993 4.470 0.000 0.000 0.275 116 S C -0.865 173.802 174.600 0.113 0.000 1.161 116 S CA -0.353 57.941 58.200 0.156 0.000 0.969 116 S CB 1.462 64.915 63.200 0.421 0.000 1.059 116 S HN 0.776 nan 8.310 nan 0.000 0.482 117 I N 3.085 123.578 120.570 -0.128 0.000 2.359 117 I HA 0.671 4.841 4.170 0.000 0.000 0.294 117 I C -1.770 174.088 176.117 -0.433 0.000 0.987 117 I CA -0.687 60.563 61.300 -0.084 0.000 1.225 117 I CB 0.292 38.317 38.000 0.043 0.000 1.366 117 I HN 0.496 nan 8.210 nan 0.000 0.466 118 F N 7.890 127.725 119.950 -0.193 0.000 2.507 118 F HA 0.593 5.120 4.527 0.000 0.000 0.328 118 F C -2.234 173.322 175.800 -0.407 0.000 1.136 118 F CA -2.075 55.756 58.000 -0.281 0.000 0.930 118 F CB 1.282 40.173 39.000 -0.183 0.000 1.166 118 F HN 0.342 nan 8.300 nan 0.000 0.436 119 P HA 0.230 nan 4.420 nan 0.000 0.273 119 P C -2.543 174.646 177.300 -0.184 0.000 1.250 119 P CA -1.095 61.736 63.100 -0.449 0.000 0.793 119 P CB 0.157 31.598 31.700 -0.432 0.000 1.011 120 P HA 0.062 nan 4.420 nan 0.000 0.269 120 P C -0.351 176.866 177.300 -0.138 0.000 1.215 120 P CA 0.083 63.021 63.100 -0.271 0.000 0.780 120 P CB 0.215 31.583 31.700 -0.553 0.000 0.898 121 S N 0.219 115.853 115.700 -0.109 0.000 2.610 121 S HA 0.188 4.658 4.470 0.000 0.000 0.273 121 S C 1.157 175.730 174.600 -0.045 0.000 1.274 121 S CA -0.393 57.773 58.200 -0.056 0.000 1.023 121 S CB 0.837 64.009 63.200 -0.047 0.000 0.962 121 S HN 0.292 nan 8.310 nan 0.000 0.523 122 S N 1.748 117.438 115.700 -0.016 0.000 2.383 122 S HA -0.143 4.327 4.470 0.000 0.000 0.229 122 S C 1.625 176.218 174.600 -0.012 0.000 1.030 122 S CA 1.797 59.995 58.200 -0.003 0.000 1.002 122 S CB -0.535 62.671 63.200 0.009 0.000 0.829 122 S HN 0.856 nan 8.310 nan 0.000 0.467 123 E N 1.293 121.482 120.200 -0.018 0.000 2.072 123 E HA -0.157 4.193 4.350 0.000 0.000 0.191 123 E C 2.158 178.740 176.600 -0.030 0.000 0.985 123 E CA 1.010 57.398 56.400 -0.020 0.000 0.801 123 E CB -0.244 29.444 29.700 -0.020 0.000 0.750 123 E HN 0.579 nan 8.360 nan 0.000 0.452 124 Q N 0.413 120.185 119.800 -0.047 0.000 2.046 124 Q HA -0.130 4.210 4.340 0.000 0.000 0.200 124 Q C 2.109 178.074 176.000 -0.059 0.000 0.975 124 Q CA 1.045 56.811 55.803 -0.062 0.000 0.836 124 Q CB -0.083 28.599 28.738 -0.093 0.000 0.896 124 Q HN 0.300 nan 8.270 nan 0.000 0.428 125 L N 0.185 121.373 121.223 -0.059 0.000 2.127 125 L HA -0.179 4.161 4.340 0.000 0.000 0.211 125 L C 2.311 179.176 176.870 -0.008 0.000 1.089 125 L CA 1.468 56.288 54.840 -0.034 0.000 0.757 125 L CB -0.474 41.580 42.059 -0.008 0.000 0.899 125 L HN 0.289 nan 8.230 nan 0.000 0.434 126 T N -1.261 113.288 114.554 -0.008 0.000 2.962 126 T HA -0.101 4.249 4.350 0.000 0.000 0.270 126 T C 1.812 176.508 174.700 -0.006 0.000 1.088 126 T CA 1.345 63.444 62.100 -0.002 0.000 1.127 126 T CB -0.124 68.743 68.868 -0.002 0.000 0.883 126 T HN 0.487 nan 8.240 nan 0.000 0.493 127 S N 0.055 115.746 115.700 -0.015 0.000 2.577 127 S HA 0.419 4.889 4.470 0.000 0.000 0.219 127 S C 1.752 176.342 174.600 -0.015 0.000 0.962 127 S CA 0.409 58.599 58.200 -0.016 0.000 0.921 127 S CB -0.135 63.051 63.200 -0.023 0.000 0.789 127 S HN 0.601 nan 8.310 nan 0.000 0.497 128 G N -0.055 108.738 108.800 -0.011 0.000 2.179 128 G HA2 -0.127 3.833 3.960 0.000 0.000 0.260 128 G HA3 -0.127 3.833 3.960 0.000 0.000 0.260 128 G C 0.411 175.301 174.900 -0.016 0.000 0.977 128 G CA -0.122 44.975 45.100 -0.005 0.000 0.641 128 G HN 1.153 nan 8.290 nan 0.000 0.533 129 G N -0.946 107.832 108.800 -0.037 0.000 2.491 129 G HA2 0.896 4.856 3.960 0.000 0.000 0.327 129 G HA3 0.896 4.856 3.960 0.000 0.000 0.327 129 G C -0.315 174.521 174.900 -0.107 0.000 1.189 129 G CA -0.038 45.025 45.100 -0.062 0.000 0.956 129 G HN 1.746 nan 8.290 nan 0.000 0.491 130 A N 0.219 122.946 122.820 -0.155 0.000 2.513 130 A HA 0.661 4.981 4.320 0.000 0.000 0.285 130 A C -0.534 176.866 177.584 -0.306 0.000 1.047 130 A CA -0.441 51.421 52.037 -0.292 0.000 0.864 130 A CB 0.983 19.757 19.000 -0.376 0.000 1.373 130 A HN 0.870 nan 8.150 nan 0.000 0.403 131 S N 0.750 116.267 115.700 -0.304 0.000 2.500 131 S HA 0.663 5.133 4.470 0.000 0.000 0.301 131 S C -0.429 173.998 174.600 -0.288 0.000 1.092 131 S CA -0.584 57.449 58.200 -0.279 0.000 1.030 131 S CB 1.761 64.841 63.200 -0.200 0.000 1.031 131 S HN 0.818 nan 8.310 nan 0.000 0.483 132 V N 3.689 123.416 119.914 -0.312 0.000 2.334 132 V HA 0.396 4.516 4.120 0.000 0.000 0.281 132 V C -0.017 176.067 176.094 -0.016 0.000 1.016 132 V CA -0.649 61.552 62.300 -0.164 0.000 0.832 132 V CB 1.151 32.874 31.823 -0.167 0.000 0.999 132 V HN 0.701 nan 8.190 nan 0.000 0.439 133 V N 3.322 123.252 119.914 0.027 0.000 2.863 133 V HA 0.462 4.582 4.120 0.000 0.000 0.307 133 V C 0.106 176.254 176.094 0.091 0.000 1.061 133 V CA -0.446 61.826 62.300 -0.048 0.000 1.024 133 V CB 1.786 33.353 31.823 -0.427 0.000 1.049 133 V HN 0.978 nan 8.190 nan 0.000 0.471 134 c N 4.462 123.017 118.600 -0.075 0.000 2.679 134 c HA 0.584 5.154 4.570 0.000 0.000 0.354 134 c C -0.990 173.036 174.090 -0.106 0.000 1.067 134 c CA -0.752 55.548 56.329 -0.048 0.000 1.317 134 c CB -0.603 41.835 42.510 -0.119 0.000 1.843 134 c HN 0.636 nan 8.230 nan 0.000 0.459 135 F N 5.953 126.006 119.950 0.171 0.000 2.411 135 F HA 0.623 5.150 4.527 0.000 0.000 0.350 135 F C 0.075 175.942 175.800 0.112 0.000 1.114 135 F CA -0.799 57.270 58.000 0.115 0.000 1.135 135 F CB 1.219 40.296 39.000 0.128 0.000 1.120 135 F HN 0.290 nan 8.300 nan 0.000 0.495 136 L N 5.442 126.864 121.223 0.330 0.000 2.356 136 L HA 0.367 4.707 4.340 0.000 0.000 0.264 136 L C -0.306 176.809 176.870 0.409 0.000 1.029 136 L CA -0.467 54.562 54.840 0.315 0.000 0.897 136 L CB 0.073 42.277 42.059 0.241 0.000 1.256 136 L HN 0.436 nan 8.230 nan 0.000 0.444 137 N N 1.538 120.399 118.700 0.269 0.000 2.482 137 N HA 0.284 5.024 4.740 0.000 0.000 0.279 137 N C -0.138 175.429 175.510 0.095 0.000 1.182 137 N CA -0.803 52.318 53.050 0.119 0.000 0.969 137 N CB 0.603 39.113 38.487 0.038 0.000 1.201 137 N HN 0.333 nan 8.380 nan 0.000 0.523 138 N N -0.366 118.298 118.700 -0.061 0.000 2.666 138 N HA -0.221 4.519 4.740 0.000 0.000 0.274 138 N C -1.205 174.344 175.510 0.065 0.000 1.043 138 N CA 0.735 53.750 53.050 -0.059 0.000 0.782 138 N CB -1.437 37.044 38.487 -0.010 0.000 0.912 138 N HN 0.436 nan 8.380 nan 0.000 0.556 139 F N -1.770 118.249 119.950 0.115 0.000 2.631 139 F HA 0.870 5.397 4.527 0.000 0.000 0.328 139 F C -0.553 175.422 175.800 0.292 0.000 1.067 139 F CA -1.754 56.309 58.000 0.105 0.000 0.969 139 F CB 1.357 40.292 39.000 -0.108 0.000 1.332 139 F HN 0.030 nan 8.300 nan 0.000 0.490 140 Y N 1.994 122.620 120.300 0.542 0.000 2.474 140 Y HA 0.496 5.046 4.550 0.000 0.000 0.326 140 Y C -3.005 173.261 175.900 0.610 0.000 1.160 140 Y CA -2.369 56.051 58.100 0.532 0.000 1.056 140 Y CB 2.231 40.867 38.460 0.293 0.000 1.330 140 Y HN 0.551 nan 8.280 nan 0.000 0.447 141 P HA 0.135 nan 4.420 nan 0.000 0.293 141 P C -0.258 177.271 177.300 0.383 0.000 1.298 141 P CA -0.000 62.919 63.100 -0.302 0.000 0.757 141 P CB 1.106 32.551 31.700 -0.424 0.000 1.262 142 K N -0.949 119.537 120.400 0.143 0.000 2.211 142 K HA -0.018 4.302 4.320 0.000 0.000 0.203 142 K C 0.052 176.725 176.600 0.120 0.000 1.050 142 K CA 0.832 57.160 56.287 0.070 0.000 0.945 142 K CB -0.704 31.344 32.500 -0.754 0.000 0.732 142 K HN 0.254 nan 8.250 nan 0.000 0.451 143 D N 2.387 122.800 120.400 0.021 0.000 2.402 143 D HA 0.003 4.643 4.640 0.000 0.000 0.268 143 D C -0.207 176.147 176.300 0.090 0.000 1.294 143 D CA 0.720 54.721 54.000 0.001 0.000 0.945 143 D CB 0.462 41.246 40.800 -0.026 0.000 1.112 143 D HN 0.182 nan 8.370 nan 0.000 0.517 144 I N 2.519 123.114 120.570 0.041 0.000 2.692 144 I HA 0.177 4.347 4.170 0.000 0.000 0.293 144 I C -1.449 174.703 176.117 0.059 0.000 1.200 144 I CA -0.626 60.663 61.300 -0.018 0.000 1.036 144 I CB 2.383 40.129 38.000 -0.422 0.000 1.258 144 I HN 0.212 nan 8.210 nan 0.000 0.421 145 N N 7.499 126.212 118.700 0.023 0.000 2.392 145 N HA 0.508 5.248 4.740 0.000 0.000 0.283 145 N C -1.432 174.075 175.510 -0.004 0.000 1.003 145 N CA -0.241 52.832 53.050 0.040 0.000 0.892 145 N CB 2.110 40.613 38.487 0.026 0.000 1.193 145 N HN 0.365 nan 8.380 nan 0.000 0.487 146 V N 1.228 121.144 119.914 0.004 0.000 2.547 146 V HA 0.589 4.709 4.120 0.000 0.000 0.299 146 V C -0.211 175.843 176.094 -0.066 0.000 1.040 146 V CA -0.816 61.437 62.300 -0.079 0.000 0.913 146 V CB 1.096 32.846 31.823 -0.121 0.000 0.992 146 V HN 0.513 nan 8.190 nan 0.000 0.449 147 K N 3.519 123.840 120.400 -0.132 0.000 2.507 147 K HA 0.373 4.693 4.320 0.000 0.000 0.253 147 K C -1.495 175.049 176.600 -0.093 0.000 0.969 147 K CA -0.115 56.138 56.287 -0.057 0.000 0.908 147 K CB 1.530 34.009 32.500 -0.034 0.000 1.127 147 K HN 0.791 nan 8.250 nan 0.000 0.437 148 W N 4.576 125.893 121.300 0.029 0.000 2.365 148 W HA 0.143 4.803 4.660 0.000 0.000 0.371 148 W C 0.420 176.958 176.519 0.031 0.000 1.006 148 W CA -0.353 57.016 57.345 0.041 0.000 1.528 148 W CB 0.645 30.131 29.460 0.043 0.000 1.497 148 W HN 0.109 nan 8.180 nan 0.000 0.367 149 K N 6.479 127.032 120.400 0.255 0.000 2.293 149 K HA 0.313 4.633 4.320 0.000 0.000 0.267 149 K C -0.547 176.130 176.600 0.128 0.000 1.010 149 K CA -0.533 55.839 56.287 0.141 0.000 0.875 149 K CB 0.371 32.901 32.500 0.050 0.000 1.106 149 K HN 0.649 nan 8.250 nan 0.000 0.450 150 I N 0.301 120.897 120.570 0.043 0.000 2.664 150 I HA 0.334 4.504 4.170 0.000 0.000 0.308 150 I C 0.090 176.077 176.117 -0.216 0.000 0.984 150 I CA -0.633 60.587 61.300 -0.132 0.000 1.213 150 I CB 0.728 38.593 38.000 -0.225 0.000 1.379 150 I HN 0.572 nan 8.210 nan 0.000 0.501 158 G N -0.448 108.335 108.800 -0.028 0.000 2.144 158 G HA2 -0.128 3.832 3.960 0.000 0.000 0.218 158 G HA3 -0.128 3.832 3.960 0.000 0.000 0.218 158 G C -0.294 174.540 174.900 -0.111 0.000 0.988 158 G CA 0.341 45.401 45.100 -0.066 0.000 0.659 158 G HN 0.768 nan 8.290 nan 0.000 0.522 159 V N 0.494 120.365 119.914 -0.071 0.000 2.881 159 V HA 0.908 5.028 4.120 0.000 0.000 0.316 159 V C -0.158 175.932 176.094 -0.006 0.000 1.070 159 V CA -1.016 61.242 62.300 -0.070 0.000 0.976 159 V CB 1.831 33.674 31.823 0.032 0.000 1.038 159 V HN 0.358 nan 8.190 nan 0.000 0.446 160 L N 4.485 125.708 121.223 -0.000 0.000 2.408 160 L HA 0.631 4.971 4.340 0.000 0.000 0.268 160 L C -1.127 175.732 176.870 -0.018 0.000 0.986 160 L CA -0.658 54.182 54.840 0.000 0.000 0.820 160 L CB 2.311 44.358 42.059 -0.021 0.000 1.303 160 L HN 0.623 nan 8.230 nan 0.000 0.411 161 N N 0.801 119.466 118.700 -0.058 0.000 2.269 161 N HA 0.639 5.379 4.740 0.000 0.000 0.304 161 N C -1.278 174.057 175.510 -0.290 0.000 1.072 161 N CA -0.508 52.383 53.050 -0.265 0.000 0.802 161 N CB 2.306 40.561 38.487 -0.387 0.000 1.348 161 N HN 0.418 nan 8.380 nan 0.000 0.484 162 S N 1.118 116.555 115.700 -0.439 0.000 2.619 162 S HA 0.494 4.964 4.470 0.000 0.000 0.280 162 S C -1.733 172.710 174.600 -0.261 0.000 1.150 162 S CA -0.683 57.404 58.200 -0.188 0.000 0.978 162 S CB 0.450 63.622 63.200 -0.046 0.000 1.041 162 S HN 0.411 nan 8.310 nan 0.000 0.485 163 W N 3.546 124.905 121.300 0.099 0.000 2.520 163 W HA 0.368 5.028 4.660 0.000 0.000 0.323 163 W C 0.618 177.192 176.519 0.092 0.000 1.062 163 W CA -0.646 56.763 57.345 0.107 0.000 1.215 163 W CB 1.747 31.260 29.460 0.087 0.000 1.340 163 W HN 0.743 nan 8.180 nan 0.000 0.516 164 T N -0.783 113.942 114.554 0.285 0.000 2.918 164 T HA 0.200 4.550 4.350 0.000 0.000 0.283 164 T C 0.136 174.989 174.700 0.254 0.000 1.001 164 T CA -0.765 61.450 62.100 0.191 0.000 1.041 164 T CB 1.554 70.477 68.868 0.092 0.000 1.028 164 T HN 0.237 nan 8.240 nan 0.000 0.511 165 D N 1.288 121.796 120.400 0.179 0.000 2.378 165 D HA 0.038 4.678 4.640 0.000 0.000 0.238 165 D C 0.416 176.807 176.300 0.151 0.000 1.180 165 D CA -0.093 54.023 54.000 0.192 0.000 0.895 165 D CB 0.472 41.340 40.800 0.113 0.000 1.192 165 D HN 0.707 nan 8.370 nan 0.000 0.438 166 Q N 0.963 120.845 119.800 0.138 0.000 2.286 166 Q HA -0.075 4.265 4.340 0.000 0.000 0.290 166 Q C -0.142 175.740 176.000 -0.198 0.000 1.049 166 Q CA 0.011 55.651 55.803 -0.271 0.000 0.923 166 Q CB 0.561 29.150 28.738 -0.248 0.000 1.183 166 Q HN 0.291 nan 8.270 nan 0.000 0.383 167 D N 2.033 122.268 120.400 -0.275 0.000 2.450 167 D HA -0.059 4.581 4.640 0.000 0.000 0.247 167 D C -0.241 175.974 176.300 -0.141 0.000 1.162 167 D CA 0.243 54.140 54.000 -0.173 0.000 0.879 167 D CB 0.714 41.404 40.800 -0.183 0.000 1.163 167 D HN 0.599 nan 8.370 nan 0.000 0.472 168 S N 2.898 118.548 115.700 -0.083 0.000 2.849 168 S HA 0.178 4.648 4.470 0.000 0.000 0.244 168 S C 0.665 175.232 174.600 -0.055 0.000 1.297 168 S CA -0.390 57.776 58.200 -0.056 0.000 1.241 168 S CB 0.630 63.816 63.200 -0.024 0.000 0.958 168 S HN 0.585 nan 8.310 nan 0.000 0.489 169 K N 0.822 121.175 120.400 -0.078 0.000 3.080 169 K HA 0.087 4.407 4.320 0.000 0.000 0.200 169 K C -0.051 176.499 176.600 -0.084 0.000 1.741 169 K CA 0.898 57.145 56.287 -0.067 0.000 1.386 169 K CB 0.031 32.497 32.500 -0.057 0.000 2.059 169 K HN 0.370 nan 8.250 nan 0.000 0.612 170 D N -0.651 119.683 120.400 -0.110 0.000 2.433 170 D HA 0.202 4.842 4.640 0.000 0.000 0.211 170 D C -0.446 175.736 176.300 -0.197 0.000 1.114 170 D CA 0.253 54.179 54.000 -0.124 0.000 0.837 170 D CB 0.912 41.652 40.800 -0.100 0.000 0.984 170 D HN 0.068 nan 8.370 nan 0.000 0.505 171 S N -0.448 115.114 115.700 -0.230 0.000 3.533 171 S HA -0.208 4.262 4.470 0.000 0.000 0.347 171 S C 0.571 174.868 174.600 -0.505 0.000 1.101 171 S CA 1.102 59.094 58.200 -0.347 0.000 1.009 171 S CB -2.557 60.439 63.200 -0.340 0.000 0.916 171 S HN 0.831 nan 8.310 nan 0.000 0.496 172 T N -1.666 112.647 114.554 -0.402 0.000 2.936 172 T HA 0.767 5.117 4.350 0.000 0.000 0.282 172 T C -0.207 174.176 174.700 -0.528 0.000 1.003 172 T CA -0.636 61.244 62.100 -0.367 0.000 1.005 172 T CB 1.062 69.823 68.868 -0.178 0.000 1.097 172 T HN 0.142 nan 8.240 nan 0.000 0.532 173 Y N -0.629 119.493 120.300 -0.297 0.000 2.650 173 Y HA 0.732 5.282 4.550 0.000 0.000 0.331 173 Y C 0.458 175.831 175.900 -0.878 0.000 1.082 173 Y CA -0.908 56.905 58.100 -0.478 0.000 1.171 173 Y CB 2.344 40.560 38.460 -0.407 0.000 1.326 173 Y HN 0.889 nan 8.280 nan 0.000 0.513 174 S N 1.044 116.511 115.700 -0.389 0.000 2.558 174 S HA 0.704 5.174 4.470 0.000 0.000 0.277 174 S C -1.358 173.292 174.600 0.083 0.000 1.143 174 S CA -0.994 57.072 58.200 -0.222 0.000 0.865 174 S CB 1.648 64.787 63.200 -0.102 0.000 1.102 174 S HN 0.618 nan 8.310 nan 0.000 0.454 175 M N 0.151 119.863 119.600 0.187 0.000 2.569 175 M HA 0.861 5.341 4.480 0.000 0.000 0.279 175 M C -1.278 175.049 176.300 0.045 0.000 1.253 175 M CA -0.625 54.643 55.300 -0.054 0.000 0.867 175 M CB 2.338 34.621 32.600 -0.530 0.000 1.727 175 M HN 0.521 nan 8.290 nan 0.000 0.467 176 S N 0.798 116.479 115.700 -0.031 0.000 2.561 176 S HA 0.661 5.131 4.470 0.000 0.000 0.303 176 S C -0.933 173.630 174.600 -0.063 0.000 1.110 176 S CA -0.602 57.641 58.200 0.071 0.000 1.034 176 S CB 1.732 65.096 63.200 0.272 0.000 1.010 176 S HN 0.835 nan 8.310 nan 0.000 0.482 177 S N 2.226 117.915 115.700 -0.018 0.000 2.462 177 S HA 0.644 5.114 4.470 0.000 0.000 0.294 177 S C -0.608 174.114 174.600 0.203 0.000 1.144 177 S CA -0.347 57.926 58.200 0.122 0.000 1.088 177 S CB 0.604 63.955 63.200 0.251 0.000 1.009 177 S HN 0.787 nan 8.310 nan 0.000 0.484 178 T N 5.885 120.497 114.554 0.098 0.000 2.912 178 T HA 0.305 4.655 4.350 0.000 0.000 0.326 178 T C -0.726 173.856 174.700 -0.198 0.000 1.080 178 T CA -0.404 61.672 62.100 -0.041 0.000 1.000 178 T CB 0.576 69.394 68.868 -0.083 0.000 1.008 178 T HN 0.520 nan 8.240 nan 0.000 0.473 179 L N 4.451 125.372 121.223 -0.504 0.000 2.315 179 L HA 0.438 4.778 4.340 0.000 0.000 0.283 179 L C -0.003 176.588 176.870 -0.465 0.000 1.089 179 L CA 0.448 54.827 54.840 -0.770 0.000 0.833 179 L CB 0.398 41.467 42.059 -1.650 0.000 1.170 179 L HN 0.485 nan 8.230 nan 0.000 0.442 180 T N 6.554 120.926 114.554 -0.303 0.000 2.756 180 T HA 0.627 4.977 4.350 0.000 0.000 0.290 180 T C -0.335 174.268 174.700 -0.161 0.000 0.985 180 T CA -0.294 61.679 62.100 -0.210 0.000 0.955 180 T CB 0.677 69.460 68.868 -0.142 0.000 0.930 180 T HN 0.282 nan 8.240 nan 0.000 0.451 181 L N 2.041 123.177 121.223 -0.145 0.000 2.256 181 L HA 0.613 4.953 4.340 0.000 0.000 0.261 181 L C 0.853 177.706 176.870 -0.028 0.000 1.022 181 L CA -0.675 54.131 54.840 -0.056 0.000 0.828 181 L CB 1.431 43.495 42.059 0.008 0.000 1.374 181 L HN 0.496 nan 8.230 nan 0.000 0.436 182 T N -0.712 113.856 114.554 0.024 0.000 2.849 182 T HA 0.133 4.483 4.350 0.000 0.000 0.284 182 T C 1.097 175.836 174.700 0.066 0.000 1.004 182 T CA -0.489 61.628 62.100 0.028 0.000 1.021 182 T CB 0.974 69.863 68.868 0.034 0.000 1.013 182 T HN 0.549 nan 8.240 nan 0.000 0.527 183 K N 0.734 121.164 120.400 0.051 0.000 2.032 183 K HA -0.184 4.136 4.320 0.000 0.000 0.209 183 K C 1.407 178.086 176.600 0.131 0.000 1.048 183 K CA 1.804 58.142 56.287 0.086 0.000 0.927 183 K CB -0.066 32.464 32.500 0.050 0.000 0.712 183 K HN 0.509 nan 8.250 nan 0.000 0.441 184 D N 0.240 120.688 120.400 0.081 0.000 2.117 184 D HA -0.163 4.477 4.640 0.000 0.000 0.198 184 D C 1.878 178.219 176.300 0.069 0.000 0.982 184 D CA 1.044 55.078 54.000 0.058 0.000 0.828 184 D CB -0.158 40.659 40.800 0.028 0.000 0.967 184 D HN 0.312 nan 8.370 nan 0.000 0.464 185 E N 0.444 120.703 120.200 0.098 0.000 2.097 185 E HA -0.248 4.102 4.350 0.000 0.000 0.196 185 E C 1.994 178.744 176.600 0.250 0.000 1.000 185 E CA 1.068 57.554 56.400 0.144 0.000 0.804 185 E CB -0.481 29.302 29.700 0.138 0.000 0.740 185 E HN 0.407 nan 8.360 nan 0.000 0.454 186 Y N 0.743 121.116 120.300 0.122 0.000 2.337 186 Y HA 0.012 4.562 4.550 0.000 0.000 0.293 186 Y C 1.649 177.668 175.900 0.198 0.000 1.123 186 Y CA 1.433 59.645 58.100 0.186 0.000 1.201 186 Y CB 0.182 38.664 38.460 0.037 0.000 1.011 186 Y HN 0.018 nan 8.280 nan 0.000 0.545 187 E N 0.813 121.024 120.200 0.018 0.000 2.358 187 E HA -0.122 4.228 4.350 0.000 0.000 0.195 187 E C 1.404 177.908 176.600 -0.160 0.000 1.010 187 E CA 0.840 57.183 56.400 -0.095 0.000 0.856 187 E CB -0.166 29.538 29.700 0.005 0.000 0.795 187 E HN 0.698 nan 8.360 nan 0.000 0.504 188 R N 0.279 120.647 120.500 -0.219 0.000 2.480 188 R HA 0.151 4.491 4.340 0.000 0.000 0.277 188 R C -0.057 175.818 176.300 -0.709 0.000 1.008 188 R CA 0.050 55.907 56.100 -0.405 0.000 1.090 188 R CB 0.092 30.131 30.300 -0.436 0.000 1.234 188 R HN -0.064 nan 8.270 nan 0.000 0.549 189 H N 0.893 119.869 119.070 -0.157 0.000 3.042 189 H HA 0.118 4.674 4.556 0.000 0.000 0.345 189 H C -1.016 174.075 175.328 -0.396 0.000 1.052 189 H CA -1.173 54.709 56.048 -0.276 0.000 1.311 189 H CB 1.709 31.280 29.762 -0.318 0.000 1.810 189 H HN 0.332 nan 8.280 nan 0.000 0.505 190 N N 0.242 118.785 118.700 -0.261 0.000 2.467 190 N HA 0.208 4.948 4.740 0.000 0.000 0.278 190 N C -1.123 174.176 175.510 -0.352 0.000 1.306 190 N CA -0.385 52.504 53.050 -0.268 0.000 0.905 190 N CB 0.859 39.255 38.487 -0.152 0.000 1.236 190 N HN 0.163 nan 8.380 nan 0.000 0.509 191 S N 0.368 115.691 115.700 -0.629 0.000 2.545 191 S HA 0.254 4.724 4.470 0.000 0.000 0.259 191 S C -1.821 172.321 174.600 -0.763 0.000 1.092 191 S CA -0.615 57.254 58.200 -0.550 0.000 1.054 191 S CB 0.127 63.137 63.200 -0.315 0.000 1.146 191 S HN 0.286 nan 8.310 nan 0.000 0.447 192 Y N 1.069 121.145 120.300 -0.372 0.000 2.409 192 Y HA 0.726 5.276 4.550 0.000 0.000 0.343 192 Y C 0.566 176.506 175.900 0.066 0.000 0.973 192 Y CA -0.600 57.437 58.100 -0.104 0.000 1.064 192 Y CB 2.275 40.700 38.460 -0.060 0.000 1.207 192 Y HN 0.456 nan 8.280 nan 0.000 0.452 193 T N 1.594 116.344 114.554 0.328 0.000 2.916 193 T HA 0.491 4.841 4.350 0.000 0.000 0.305 193 T C -1.332 173.323 174.700 -0.076 0.000 1.119 193 T CA -0.848 61.335 62.100 0.138 0.000 1.008 193 T CB 1.023 69.914 68.868 0.037 0.000 1.129 193 T HN 0.746 nan 8.240 nan 0.000 0.480 194 c N 1.136 119.518 118.600 -0.365 0.000 2.801 194 c HA 0.609 5.179 4.570 0.000 0.000 0.296 194 c C -0.082 173.777 174.090 -0.385 0.000 1.054 194 c CA -1.184 54.698 56.329 -0.746 0.000 1.442 194 c CB -0.926 40.708 42.510 -1.460 0.000 1.860 194 c HN 0.903 nan 8.230 nan 0.000 0.459 195 E N 1.893 121.946 120.200 -0.244 0.000 2.338 195 E HA 0.487 4.837 4.350 0.000 0.000 0.272 195 E C 0.198 176.713 176.600 -0.142 0.000 1.029 195 E CA 0.107 56.421 56.400 -0.143 0.000 0.872 195 E CB 1.248 30.897 29.700 -0.084 0.000 1.015 195 E HN 0.883 nan 8.360 nan 0.000 0.417 196 A N 3.194 125.951 122.820 -0.105 0.000 2.267 196 A HA 0.304 4.624 4.320 0.000 0.000 0.315 196 A C -0.330 177.224 177.584 -0.049 0.000 1.297 196 A CA -0.721 51.259 52.037 -0.094 0.000 0.865 196 A CB 0.709 19.646 19.000 -0.106 0.000 1.165 196 A HN 0.493 nan 8.150 nan 0.000 0.513 197 T N 3.033 117.566 114.554 -0.035 0.000 2.747 197 T HA 0.451 4.801 4.350 0.000 0.000 0.301 197 T C -0.506 174.213 174.700 0.031 0.000 0.952 197 T CA 0.392 62.488 62.100 -0.007 0.000 0.983 197 T CB -0.247 68.614 68.868 -0.012 0.000 0.930 197 T HN 0.749 nan 8.240 nan 0.000 0.494 198 H N 1.591 120.607 119.070 -0.091 0.000 2.895 198 H HA 0.470 5.026 4.556 0.000 0.000 0.373 198 H C 0.084 175.377 175.328 -0.058 0.000 1.174 198 H CA -0.950 55.036 56.048 -0.104 0.000 1.144 198 H CB 1.320 30.986 29.762 -0.160 0.000 1.793 198 H HN 0.473 nan 8.280 nan 0.000 0.551 204 P HA 0.304 nan 4.420 nan 0.000 0.271 204 P C -0.276 177.016 177.300 -0.015 0.000 1.226 204 P CA -0.382 62.710 63.100 -0.014 0.000 0.765 204 P CB 0.288 31.975 31.700 -0.021 0.000 0.835 205 I N 3.994 124.557 120.570 -0.012 0.000 2.664 205 I HA -0.003 4.167 4.170 0.000 0.000 0.284 205 I C 0.761 176.859 176.117 -0.030 0.000 1.154 205 I CA 0.008 61.301 61.300 -0.011 0.000 1.402 205 I CB -0.121 37.878 38.000 -0.003 0.000 1.395 205 I HN 0.108 nan 8.210 nan 0.000 0.545 206 V N 7.363 127.264 119.914 -0.023 0.000 2.713 206 V HA 0.560 4.680 4.120 0.000 0.000 0.307 206 V C 0.113 176.196 176.094 -0.019 0.000 1.052 206 V CA -0.789 61.493 62.300 -0.030 0.000 0.967 206 V CB 2.143 33.955 31.823 -0.019 0.000 1.019 206 V HN 0.737 nan 8.190 nan 0.000 0.459 207 K N 2.044 122.433 120.400 -0.020 0.000 2.587 207 K HA 0.569 4.889 4.320 0.000 0.000 0.256 207 K C -0.845 175.794 176.600 0.065 0.000 0.974 207 K CA -0.102 56.193 56.287 0.012 0.000 0.855 207 K CB 1.754 34.251 32.500 -0.005 0.000 1.292 207 K HN 1.012 nan 8.250 nan 0.000 0.444 208 S N 1.950 117.724 115.700 0.123 0.000 2.776 208 S HA 0.887 5.357 4.470 0.000 0.000 0.292 208 S C -0.984 173.827 174.600 0.352 0.000 1.187 208 S CA -0.784 57.554 58.200 0.230 0.000 0.834 208 S CB 1.115 64.367 63.200 0.087 0.000 1.199 208 S HN 0.613 nan 8.310 nan 0.000 0.514 209 F N 0.000 120.015 119.950 0.108 0.000 2.286 209 F HA 0.000 4.527 4.527 0.000 0.000 0.279 209 F CA 0.000 58.060 58.000 0.100 0.000 1.383 209 F CB 0.000 39.066 39.000 0.111 0.000 1.145 209 F HN 0.000 nan 8.300 nan 0.000 0.574