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 1qvg_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRRIQGQRRG RGTSTFRAPS HRYKADLEHR KVEDGDVIAG TVVDIEHDPA DATA SEQUENCE RSAPVAAVEF EDGDRRLILA PEGVGVGDEL QVGVDAEIAP GNTLPLAEIP DATA SEQUENCE EGVPVCNVES SPGDGGKFAR ASGVNAQLLT HDRNVAVVKL PSGEMKRLDP DATA SEQUENCE QCRATIGVVG GGGRTDKPFV KAGNKHHKMK ARGTKWPNVR GVAMNAVDHP DATA SEQUENCE FGGGGRQHPG KPKSISRNAP PGRKVGDIAS KRTGRGG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.890 174.900 -0.016 0.000 0.946 1 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 2 R N 0.007 120.498 120.500 -0.014 0.000 2.758 2 R HA 0.602 4.942 4.340 -0.000 0.000 0.265 2 R C 0.162 176.448 176.300 -0.023 0.000 1.016 2 R CA -0.996 55.096 56.100 -0.013 0.000 1.040 2 R CB 1.058 31.357 30.300 -0.002 0.000 1.152 2 R HN 0.386 nan 8.270 nan 0.000 0.503 3 R N 1.817 122.303 120.500 -0.024 0.000 2.698 3 R HA 0.074 4.414 4.340 -0.000 0.000 0.266 3 R C 0.694 176.977 176.300 -0.029 0.000 1.026 3 R CA 0.080 56.158 56.100 -0.037 0.000 1.102 3 R CB -0.230 30.046 30.300 -0.041 0.000 0.978 3 R HN 0.631 nan 8.270 nan 0.000 0.436 4 I N -1.453 119.091 120.570 -0.044 0.000 3.110 4 I HA 0.052 4.222 4.170 -0.000 0.000 0.314 4 I C 1.638 177.754 176.117 -0.002 0.000 1.020 4 I CA -0.686 60.605 61.300 -0.015 0.000 1.169 4 I CB 0.503 38.466 38.000 -0.062 0.000 1.437 4 I HN 0.531 nan 8.210 nan 0.000 0.595 5 Q N 1.506 121.332 119.800 0.044 0.000 2.181 5 Q HA -0.120 4.220 4.340 -0.000 0.000 0.205 5 Q C 1.910 177.891 176.000 -0.031 0.000 0.980 5 Q CA 2.141 57.974 55.803 0.051 0.000 0.862 5 Q CB -0.387 28.415 28.738 0.106 0.000 0.905 5 Q HN 1.040 nan 8.270 nan 0.000 0.429 6 G N 0.125 108.904 108.800 -0.034 0.000 2.432 6 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.219 6 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.219 6 G C 1.135 175.951 174.900 -0.140 0.000 1.135 6 G CA 0.693 45.747 45.100 -0.076 0.000 0.767 6 G HN 0.423 nan 8.290 nan 0.000 0.550 7 Q N -0.614 119.110 119.800 -0.125 0.000 2.245 7 Q HA 0.061 4.401 4.340 -0.000 0.000 0.201 7 Q C 2.779 178.664 176.000 -0.192 0.000 0.955 7 Q CA 0.389 56.111 55.803 -0.135 0.000 0.870 7 Q CB 0.065 28.747 28.738 -0.093 0.000 0.945 7 Q HN 0.185 nan 8.270 nan 0.000 0.461 8 R N 0.637 120.993 120.500 -0.239 0.000 2.073 8 R HA 0.002 4.342 4.340 -0.000 0.000 0.229 8 R C 1.997 177.853 176.300 -0.739 0.000 1.120 8 R CA 1.101 57.006 56.100 -0.325 0.000 0.967 8 R CB -0.275 29.934 30.300 -0.151 0.000 0.862 8 R HN 0.141 nan 8.270 nan 0.000 0.436 9 R N -0.618 119.243 120.500 -1.066 0.000 2.136 9 R HA -0.179 4.161 4.340 -0.000 0.000 0.242 9 R C 2.250 178.235 176.300 -0.524 0.000 1.131 9 R CA 1.847 57.250 56.100 -1.161 0.000 0.937 9 R CB -1.099 28.879 30.300 -0.537 0.000 0.863 9 R HN 0.447 nan 8.270 nan 0.000 0.435 10 G N 1.143 109.758 108.800 -0.308 0.000 2.597 10 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.222 10 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.222 10 G C 1.262 176.083 174.900 -0.132 0.000 1.135 10 G CA 1.202 46.202 45.100 -0.168 0.000 0.759 10 G HN 0.381 nan 8.290 nan 0.000 0.595 11 R N 0.364 120.771 120.500 -0.155 0.000 2.303 11 R HA 0.051 4.391 4.340 -0.000 0.000 0.225 11 R C 1.853 178.135 176.300 -0.031 0.000 1.114 11 R CA 0.435 56.487 56.100 -0.080 0.000 1.007 11 R CB -0.460 29.800 30.300 -0.066 0.000 0.861 11 R HN 0.455 nan 8.270 nan 0.000 0.471 12 G N 2.135 110.916 108.800 -0.031 0.000 2.323 12 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.292 12 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.292 12 G C 0.273 175.236 174.900 0.105 0.000 1.040 12 G CA 0.651 45.781 45.100 0.050 0.000 0.942 12 G HN 0.458 nan 8.290 nan 0.000 0.506 13 T N -2.471 112.197 114.554 0.190 0.000 2.770 13 T HA 0.616 4.966 4.350 -0.000 0.000 0.281 13 T C 1.696 176.492 174.700 0.159 0.000 0.981 13 T CA 0.553 62.757 62.100 0.173 0.000 0.955 13 T CB 1.438 70.428 68.868 0.202 0.000 1.060 13 T HN 0.729 nan 8.240 nan 0.000 0.531 14 S N 0.355 116.102 115.700 0.078 0.000 2.359 14 S HA -0.203 4.267 4.470 -0.000 0.000 0.222 14 S C 2.088 176.677 174.600 -0.017 0.000 1.038 14 S CA 2.338 60.553 58.200 0.025 0.000 1.051 14 S CB -1.547 61.652 63.200 -0.002 0.000 0.944 14 S HN 0.813 nan 8.310 nan 0.000 0.433 15 T N 0.965 115.465 114.554 -0.091 0.000 2.721 15 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 15 T C 1.291 175.742 174.700 -0.416 0.000 1.038 15 T CA 1.955 63.868 62.100 -0.311 0.000 1.145 15 T CB -0.540 68.009 68.868 -0.532 0.000 0.858 15 T HN 0.545 nan 8.240 nan 0.000 0.459 16 F N 0.390 120.347 119.950 0.011 0.000 2.619 16 F HA 0.278 4.805 4.527 -0.000 0.000 0.293 16 F C 1.576 177.384 175.800 0.013 0.000 1.119 16 F CA -0.256 57.753 58.000 0.014 0.000 1.445 16 F CB -0.118 38.890 39.000 0.012 0.000 1.119 16 F HN -0.180 nan 8.300 nan 0.000 0.573 17 R N 0.793 121.380 120.500 0.146 0.000 2.738 17 R HA 0.438 4.778 4.340 -0.000 0.000 0.268 17 R C 0.040 176.364 176.300 0.040 0.000 1.062 17 R CA -0.084 56.068 56.100 0.086 0.000 1.158 17 R CB 0.348 30.683 30.300 0.058 0.000 1.046 17 R HN 0.090 nan 8.270 nan 0.000 0.493 18 A N 2.855 125.686 122.820 0.018 0.000 2.304 18 A HA 0.328 4.648 4.320 -0.000 0.000 0.301 18 A C -1.940 175.534 177.584 -0.183 0.000 1.132 18 A CA -1.616 50.402 52.037 -0.033 0.000 0.819 18 A CB 0.405 19.436 19.000 0.051 0.000 1.094 18 A HN 0.559 nan 8.150 nan 0.000 0.492 19 P HA 0.018 nan 4.420 nan 0.000 0.246 19 P C 0.692 177.500 177.300 -0.820 0.000 1.675 19 P CA 0.278 63.135 63.100 -0.405 0.000 0.908 19 P CB -0.274 31.218 31.700 -0.346 0.000 1.890 20 S N 1.616 116.952 115.700 -0.607 0.000 2.390 20 S HA -0.237 4.233 4.470 -0.000 0.000 0.234 20 S C 1.833 176.221 174.600 -0.354 0.000 1.063 20 S CA 1.931 59.811 58.200 -0.533 0.000 1.108 20 S CB -1.267 61.852 63.200 -0.136 0.000 0.975 20 S HN 0.646 nan 8.310 nan 0.000 0.442 21 H N 0.690 119.644 119.070 -0.194 0.000 2.539 21 H HA 0.058 4.614 4.556 -0.000 0.000 0.292 21 H C 1.756 177.044 175.328 -0.067 0.000 1.069 21 H CA 1.248 57.240 56.048 -0.093 0.000 1.244 21 H CB -0.341 29.381 29.762 -0.067 0.000 1.365 21 H HN 0.333 nan 8.280 nan 0.000 0.575 22 R N -0.407 119.674 120.500 -0.699 0.000 2.334 22 R HA 0.161 4.501 4.340 -0.000 0.000 0.216 22 R C -0.119 176.169 176.300 -0.020 0.000 0.905 22 R CA -0.223 55.647 56.100 -0.384 0.000 1.064 22 R CB 0.383 30.395 30.300 -0.479 0.000 1.046 22 R HN 0.293 nan 8.270 nan 0.000 0.508 23 Y N 0.211 120.436 120.300 -0.125 0.000 2.300 23 Y HA 0.034 4.584 4.550 -0.000 0.000 0.328 23 Y C 1.431 177.303 175.900 -0.046 0.000 1.270 23 Y CA -0.575 57.481 58.100 -0.074 0.000 1.352 23 Y CB 1.188 39.612 38.460 -0.061 0.000 1.286 23 Y HN -0.151 nan 8.280 nan 0.000 0.536 24 K N 1.486 121.953 120.400 0.110 0.000 2.102 24 K HA 0.299 4.619 4.320 -0.000 0.000 0.206 24 K C -0.224 176.396 176.600 0.034 0.000 1.031 24 K CA 0.619 56.935 56.287 0.049 0.000 0.962 24 K CB 0.282 32.788 32.500 0.010 0.000 0.811 24 K HN 0.621 nan 8.250 nan 0.000 0.453 25 A N 0.917 123.739 122.820 0.004 0.000 2.594 25 A HA 0.208 4.528 4.320 -0.000 0.000 0.295 25 A C -1.797 175.773 177.584 -0.024 0.000 1.071 25 A CA -0.699 51.337 52.037 -0.001 0.000 0.685 25 A CB 1.446 20.445 19.000 -0.003 0.000 1.285 25 A HN 0.165 nan 8.150 nan 0.000 0.405 26 D N 2.659 123.049 120.400 -0.016 0.000 2.483 26 D HA 0.249 4.889 4.640 -0.000 0.000 0.220 26 D C -0.315 175.953 176.300 -0.053 0.000 1.173 26 D CA -0.053 53.927 54.000 -0.034 0.000 0.964 26 D CB -0.069 40.720 40.800 -0.019 0.000 1.046 26 D HN 0.484 nan 8.370 nan 0.000 0.517 27 L N 3.321 124.501 121.223 -0.071 0.000 2.700 27 L HA 0.039 4.379 4.340 -0.000 0.000 0.272 27 L C 0.834 177.632 176.870 -0.121 0.000 1.176 27 L CA 0.786 55.578 54.840 -0.080 0.000 0.961 27 L CB -0.017 41.988 42.059 -0.090 0.000 1.249 27 L HN 0.244 nan 8.230 nan 0.000 0.487 28 E N 1.498 121.632 120.200 -0.111 0.000 2.383 28 E HA 0.365 4.715 4.350 -0.000 0.000 0.275 28 E C -1.047 175.492 176.600 -0.102 0.000 0.918 28 E CA -1.058 55.246 56.400 -0.160 0.000 0.764 28 E CB 1.846 31.486 29.700 -0.100 0.000 1.252 28 E HN 0.417 nan 8.360 nan 0.000 0.449 29 H N 1.531 120.581 119.070 -0.033 0.000 2.790 29 H HA 0.156 4.712 4.556 -0.000 0.000 0.358 29 H C 0.430 175.719 175.328 -0.065 0.000 1.103 29 H CA 0.391 56.419 56.048 -0.033 0.000 1.426 29 H CB 0.532 30.279 29.762 -0.025 0.000 1.424 29 H HN 0.225 nan 8.280 nan 0.000 0.599 30 R N 1.588 122.112 120.500 0.040 0.000 2.801 30 R HA 0.130 4.470 4.340 -0.000 0.000 0.273 30 R C 0.072 176.331 176.300 -0.068 0.000 1.080 30 R CA -0.116 55.921 56.100 -0.104 0.000 1.197 30 R CB 0.576 30.692 30.300 -0.307 0.000 1.109 30 R HN 0.510 nan 8.270 nan 0.000 0.535 31 K N 1.062 121.406 120.400 -0.095 0.000 2.293 31 K HA 0.306 4.626 4.320 -0.000 0.000 0.267 31 K C -1.122 175.433 176.600 -0.075 0.000 1.010 31 K CA -0.464 55.785 56.287 -0.063 0.000 0.875 31 K CB 1.925 34.394 32.500 -0.051 0.000 1.106 31 K HN 0.173 nan 8.250 nan 0.000 0.450 32 V N 3.685 123.566 119.914 -0.055 0.000 2.417 32 V HA 0.050 4.170 4.120 -0.000 0.000 0.291 32 V C 0.690 176.767 176.094 -0.028 0.000 1.024 32 V CA -0.642 61.631 62.300 -0.045 0.000 0.861 32 V CB 1.365 33.166 31.823 -0.037 0.000 0.985 32 V HN 0.752 nan 8.190 nan 0.000 0.436 33 E N 2.312 122.497 120.200 -0.024 0.000 2.048 33 E HA -0.126 4.224 4.350 -0.000 0.000 0.202 33 E C 0.678 177.271 176.600 -0.012 0.000 1.021 33 E CA 1.871 58.261 56.400 -0.016 0.000 0.825 33 E CB 0.080 29.773 29.700 -0.012 0.000 0.756 33 E HN 0.806 nan 8.360 nan 0.000 0.454 34 D N -5.093 115.302 120.400 -0.009 0.000 2.926 34 D HA 0.186 4.826 4.640 -0.000 0.000 0.321 34 D C 0.444 176.743 176.300 -0.002 0.000 1.325 34 D CA 0.450 54.447 54.000 -0.006 0.000 0.735 34 D CB 0.219 41.017 40.800 -0.004 0.000 1.291 34 D HN 0.275 nan 8.370 nan 0.000 0.445 35 G N 1.135 109.935 108.800 0.001 0.000 2.417 35 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.233 35 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.233 35 G C 0.631 175.535 174.900 0.007 0.000 1.103 35 G CA 1.450 46.553 45.100 0.004 0.000 0.647 35 G HN 1.469 nan 8.290 nan 0.000 0.512 36 D N -2.015 118.389 120.400 0.007 0.000 2.384 36 D HA -0.278 4.362 4.640 -0.000 0.000 0.170 36 D C 2.139 178.453 176.300 0.024 0.000 1.010 36 D CA 3.006 57.013 54.000 0.012 0.000 1.035 36 D CB -1.730 39.075 40.800 0.010 0.000 1.093 36 D HN 1.907 nan 8.370 nan 0.000 0.476 37 V N -0.834 119.093 119.914 0.022 0.000 2.418 37 V HA -0.212 3.908 4.120 -0.000 0.000 0.258 37 V C 1.693 177.818 176.094 0.051 0.000 1.088 37 V CA 1.502 63.820 62.300 0.030 0.000 1.091 37 V CB -1.019 30.819 31.823 0.024 0.000 0.669 37 V HN 0.443 nan 8.190 nan 0.000 0.461 38 I N 2.272 122.878 120.570 0.061 0.000 2.943 38 I HA 0.311 4.481 4.170 -0.000 0.000 0.296 38 I C 0.547 176.772 176.117 0.179 0.000 1.220 38 I CA 1.352 62.721 61.300 0.116 0.000 1.409 38 I CB -1.053 36.992 38.000 0.076 0.000 1.374 38 I HN 0.631 nan 8.210 nan 0.000 0.545 39 A N 5.161 128.105 122.820 0.207 0.000 2.569 39 A HA 0.989 5.309 4.320 -0.000 0.000 0.290 39 A C -0.136 177.466 177.584 0.030 0.000 1.136 39 A CA 0.008 52.119 52.037 0.123 0.000 0.710 39 A CB 2.072 21.097 19.000 0.041 0.000 1.303 39 A HN 0.801 nan 8.150 nan 0.000 0.413 40 G N -1.144 107.510 108.800 -0.243 0.000 2.608 40 G HA2 0.611 4.571 3.960 -0.000 0.000 0.291 40 G HA3 0.611 4.571 3.960 -0.000 0.000 0.291 40 G C -1.216 173.473 174.900 -0.352 0.000 1.425 40 G CA -0.167 44.636 45.100 -0.495 0.000 0.787 40 G HN 0.883 nan 8.290 nan 0.000 0.484 41 T N 0.023 114.396 114.554 -0.302 0.000 2.887 41 T HA 0.511 4.861 4.350 -0.000 0.000 0.288 41 T C -0.135 174.461 174.700 -0.173 0.000 1.021 41 T CA -0.393 61.596 62.100 -0.185 0.000 1.000 41 T CB 1.937 70.737 68.868 -0.112 0.000 1.034 41 T HN 0.454 nan 8.240 nan 0.000 0.467 42 V N 3.815 123.657 119.914 -0.121 0.000 2.415 42 V HA 0.058 4.178 4.120 -0.000 0.000 0.267 42 V C 1.175 177.232 176.094 -0.061 0.000 1.042 42 V CA 0.191 62.439 62.300 -0.087 0.000 1.000 42 V CB 0.709 32.496 31.823 -0.060 0.000 1.015 42 V HN 0.851 nan 8.190 nan 0.000 0.478 43 V N 3.356 123.239 119.914 -0.053 0.000 2.992 43 V HA 0.162 4.282 4.120 -0.000 0.000 0.250 43 V C 0.455 176.537 176.094 -0.019 0.000 1.090 43 V CA 1.151 63.432 62.300 -0.033 0.000 1.101 43 V CB 0.033 31.840 31.823 -0.026 0.000 0.743 43 V HN 1.020 nan 8.190 nan 0.000 0.468 44 D N -1.935 118.456 120.400 -0.016 0.000 2.728 44 D HA 0.278 4.918 4.640 -0.000 0.000 0.249 44 D C -1.850 174.449 176.300 -0.003 0.000 1.225 44 D CA -0.463 53.533 54.000 -0.006 0.000 0.748 44 D CB 1.335 42.135 40.800 -0.000 0.000 1.326 44 D HN -0.171 nan 8.370 nan 0.000 0.426 45 I N 2.460 123.032 120.570 0.003 0.000 2.382 45 I HA 0.344 4.514 4.170 -0.000 0.000 0.285 45 I C 0.004 176.132 176.117 0.019 0.000 1.007 45 I CA -0.402 60.902 61.300 0.007 0.000 1.142 45 I CB 0.965 38.969 38.000 0.006 0.000 1.289 45 I HN 0.350 nan 8.210 nan 0.000 0.453 46 E N 3.575 123.788 120.200 0.023 0.000 2.263 46 E HA 0.361 4.711 4.350 -0.000 0.000 0.264 46 E C -0.874 175.762 176.600 0.060 0.000 0.923 46 E CA -0.937 55.489 56.400 0.044 0.000 0.802 46 E CB 2.089 31.809 29.700 0.034 0.000 1.228 46 E HN 0.480 nan 8.360 nan 0.000 0.417 47 H N 0.873 119.935 119.070 -0.013 0.000 2.646 47 H HA 0.078 4.634 4.556 -0.000 0.000 0.325 47 H C -0.958 174.354 175.328 -0.026 0.000 1.075 47 H CA -0.228 55.809 56.048 -0.019 0.000 1.421 47 H CB 0.732 30.485 29.762 -0.015 0.000 1.461 47 H HN 0.250 nan 8.280 nan 0.000 0.525 48 D N 5.828 125.903 120.400 -0.541 0.000 2.396 48 D HA 0.155 4.795 4.640 -0.000 0.000 0.225 48 D C -1.809 174.107 176.300 -0.640 0.000 1.121 48 D CA -2.623 51.112 54.000 -0.442 0.000 0.853 48 D CB 1.557 42.180 40.800 -0.295 0.000 1.043 48 D HN 0.448 nan 8.370 nan 0.000 0.500 49 P HA -0.079 nan 4.420 nan 0.000 0.219 49 P C 0.735 177.892 177.300 -0.239 0.000 1.146 49 P CA 0.893 63.892 63.100 -0.169 0.000 0.808 49 P CB 0.320 32.063 31.700 0.071 0.000 0.779 50 A N -0.618 121.876 122.820 -0.544 0.000 2.123 50 A HA 0.005 4.325 4.320 -0.000 0.000 0.214 50 A C 1.900 179.267 177.584 -0.361 0.000 1.152 50 A CA 0.804 52.391 52.037 -0.750 0.000 0.728 50 A CB -0.391 17.844 19.000 -1.274 0.000 0.814 50 A HN 0.121 nan 8.150 nan 0.000 0.464 51 R N -1.453 118.872 120.500 -0.293 0.000 2.531 51 R HA 0.242 4.582 4.340 -0.000 0.000 0.316 51 R C 0.104 176.323 176.300 -0.134 0.000 0.955 51 R CA 0.518 56.508 56.100 -0.183 0.000 1.120 51 R CB 0.376 30.574 30.300 -0.171 0.000 1.361 51 R HN 0.234 nan 8.270 nan 0.000 0.534 52 S N 0.425 116.025 115.700 -0.168 0.000 3.614 52 S HA -0.208 4.262 4.470 -0.000 0.000 0.360 52 S C -0.194 174.387 174.600 -0.032 0.000 1.023 52 S CA 0.801 58.977 58.200 -0.039 0.000 1.114 52 S CB -1.083 62.147 63.200 0.049 0.000 0.907 52 S HN 0.653 nan 8.310 nan 0.000 0.470 53 A N 0.550 123.292 122.820 -0.131 0.000 2.593 53 A HA 0.903 5.223 4.320 -0.000 0.000 0.290 53 A C -2.929 174.605 177.584 -0.082 0.000 1.126 53 A CA -1.665 50.336 52.037 -0.060 0.000 0.695 53 A CB 1.354 20.318 19.000 -0.060 0.000 1.290 53 A HN 0.138 nan 8.150 nan 0.000 0.414 54 P HA 0.441 nan 4.420 nan 0.000 0.277 54 P C -0.900 176.379 177.300 -0.035 0.000 1.240 54 P CA -0.091 63.002 63.100 -0.010 0.000 0.798 54 P CB 1.545 33.251 31.700 0.011 0.000 0.979 55 V N 1.455 121.353 119.914 -0.027 0.000 2.808 55 V HA 0.569 4.689 4.120 -0.000 0.000 0.308 55 V C -0.569 175.520 176.094 -0.007 0.000 1.099 55 V CA -0.869 61.414 62.300 -0.028 0.000 0.920 55 V CB 2.011 33.803 31.823 -0.051 0.000 1.014 55 V HN 0.784 nan 8.190 nan 0.000 0.425 56 A N 4.774 127.594 122.820 0.000 0.000 2.301 56 A HA 0.878 5.198 4.320 -0.000 0.000 0.298 56 A C 0.223 177.813 177.584 0.010 0.000 1.185 56 A CA 0.101 52.140 52.037 0.003 0.000 0.830 56 A CB 1.039 20.039 19.000 0.000 0.000 1.112 56 A HN 1.573 nan 8.150 nan 0.000 0.508 57 A N 2.489 125.312 122.820 0.004 0.000 2.320 57 A HA 0.592 4.912 4.320 -0.000 0.000 0.287 57 A C -0.306 177.271 177.584 -0.012 0.000 1.181 57 A CA -0.254 51.789 52.037 0.011 0.000 0.831 57 A CB 0.182 19.188 19.000 0.009 0.000 1.102 57 A HN 1.029 nan 8.150 nan 0.000 0.513 58 V N 2.863 122.777 119.914 -0.001 0.000 2.656 58 V HA 0.369 4.489 4.120 -0.000 0.000 0.307 58 V C -0.148 175.890 176.094 -0.092 0.000 1.051 58 V CA -0.653 61.582 62.300 -0.109 0.000 0.893 58 V CB 1.952 33.644 31.823 -0.219 0.000 0.999 58 V HN 0.964 nan 8.190 nan 0.000 0.426 59 E N 2.942 123.035 120.200 -0.179 0.000 2.113 59 E HA 0.479 4.829 4.350 -0.000 0.000 0.273 59 E C -1.411 175.074 176.600 -0.192 0.000 0.924 59 E CA -0.332 56.022 56.400 -0.077 0.000 0.764 59 E CB 1.500 31.173 29.700 -0.044 0.000 1.104 59 E HN 0.478 nan 8.360 nan 0.000 0.406 60 F N 1.230 121.183 119.950 0.006 0.000 2.380 60 F HA 0.141 4.668 4.527 -0.000 0.000 0.321 60 F C 1.850 177.652 175.800 0.004 0.000 1.103 60 F CA -0.288 57.715 58.000 0.005 0.000 1.067 60 F CB 0.777 39.781 39.000 0.006 0.000 1.265 60 F HN 0.525 nan 8.300 nan 0.000 0.517 61 E N 0.395 120.705 120.200 0.182 0.000 2.070 61 E HA -0.236 4.114 4.350 -0.000 0.000 0.197 61 E C 0.954 177.610 176.600 0.093 0.000 1.004 61 E CA 1.651 58.112 56.400 0.101 0.000 0.805 61 E CB -0.244 29.509 29.700 0.088 0.000 0.744 61 E HN 0.594 nan 8.360 nan 0.000 0.451 62 D N -0.617 119.849 120.400 0.111 0.000 2.494 62 D HA 0.003 4.643 4.640 -0.000 0.000 0.249 62 D C 1.123 177.464 176.300 0.068 0.000 1.223 62 D CA 0.737 54.779 54.000 0.070 0.000 0.865 62 D CB 0.138 40.966 40.800 0.047 0.000 0.974 62 D HN 0.331 nan 8.370 nan 0.000 0.491 63 G N 0.494 109.344 108.800 0.082 0.000 2.267 63 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.257 63 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.257 63 G C 0.025 174.978 174.900 0.089 0.000 0.998 63 G CA 0.116 45.258 45.100 0.070 0.000 0.620 63 G HN 0.469 nan 8.290 nan 0.000 0.529 64 D N 0.905 121.374 120.400 0.116 0.000 2.434 64 D HA 0.341 4.981 4.640 -0.000 0.000 0.252 64 D C 0.708 177.133 176.300 0.209 0.000 1.185 64 D CA 0.402 54.474 54.000 0.120 0.000 0.886 64 D CB 0.884 41.712 40.800 0.046 0.000 1.148 64 D HN 0.347 nan 8.370 nan 0.000 0.483 65 R N 2.908 123.491 120.500 0.139 0.000 2.310 65 R HA 0.409 4.749 4.340 -0.000 0.000 0.324 65 R C -0.932 175.446 176.300 0.130 0.000 0.955 65 R CA -0.436 55.748 56.100 0.140 0.000 0.830 65 R CB 0.638 30.985 30.300 0.078 0.000 1.154 65 R HN 0.364 nan 8.270 nan 0.000 0.458 66 R N 3.544 124.152 120.500 0.180 0.000 2.668 66 R HA 0.435 4.775 4.340 -0.000 0.000 0.272 66 R C -0.851 175.529 176.300 0.133 0.000 1.019 66 R CA -0.914 55.267 56.100 0.137 0.000 0.894 66 R CB 1.785 32.161 30.300 0.127 0.000 1.228 66 R HN 0.367 nan 8.270 nan 0.000 0.460 67 L N 2.463 123.732 121.223 0.078 0.000 2.418 67 L HA 0.507 4.847 4.340 -0.000 0.000 0.265 67 L C -0.128 176.779 176.870 0.063 0.000 1.143 67 L CA -0.330 54.543 54.840 0.055 0.000 0.809 67 L CB 0.809 42.880 42.059 0.021 0.000 1.124 67 L HN 0.475 nan 8.230 nan 0.000 0.456 68 I N 2.134 122.736 120.570 0.054 0.000 2.769 68 I HA 0.178 4.348 4.170 -0.000 0.000 0.298 68 I C -0.798 175.333 176.117 0.024 0.000 1.128 68 I CA -0.975 60.361 61.300 0.060 0.000 1.031 68 I CB 2.624 40.694 38.000 0.116 0.000 1.235 68 I HN 0.294 nan 8.210 nan 0.000 0.423 69 L N 6.218 127.449 121.223 0.012 0.000 2.600 69 L HA 0.321 4.661 4.340 -0.000 0.000 0.278 69 L C 0.124 177.005 176.870 0.018 0.000 1.139 69 L CA 0.066 54.901 54.840 -0.008 0.000 0.933 69 L CB -0.252 41.789 42.059 -0.030 0.000 1.266 69 L HN 0.560 nan 8.230 nan 0.000 0.471 70 A N 7.999 130.823 122.820 0.006 0.000 2.309 70 A HA 0.686 5.006 4.320 -0.000 0.000 0.290 70 A C -2.327 175.264 177.584 0.011 0.000 1.206 70 A CA -1.157 50.887 52.037 0.012 0.000 0.850 70 A CB -0.279 18.724 19.000 0.004 0.000 1.118 70 A HN 0.689 nan 8.150 nan 0.000 0.523 71 P HA 0.230 nan 4.420 nan 0.000 0.276 71 P C -0.182 177.124 177.300 0.011 0.000 1.261 71 P CA -0.646 62.465 63.100 0.018 0.000 0.800 71 P CB 0.544 32.260 31.700 0.026 0.000 1.066 72 E N 0.244 120.450 120.200 0.009 0.000 2.392 72 E HA 0.272 4.622 4.350 -0.000 0.000 0.264 72 E C 0.744 177.347 176.600 0.005 0.000 1.024 72 E CA 0.573 56.977 56.400 0.006 0.000 0.903 72 E CB -0.487 29.216 29.700 0.005 0.000 0.963 72 E HN 0.723 nan 8.360 nan 0.000 0.432 73 G N 2.463 111.264 108.800 0.002 0.000 2.176 73 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.232 73 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.232 73 G C -0.041 174.858 174.900 -0.001 0.000 0.986 73 G CA 0.052 45.152 45.100 0.000 0.000 0.643 73 G HN 0.504 nan 8.290 nan 0.000 0.522 74 V N 1.112 121.026 119.914 -0.001 0.000 2.498 74 V HA 0.718 4.838 4.120 -0.000 0.000 0.279 74 V C 1.038 177.127 176.094 -0.008 0.000 1.048 74 V CA 0.516 62.813 62.300 -0.005 0.000 0.967 74 V CB 1.250 33.071 31.823 -0.003 0.000 0.988 74 V HN 0.811 nan 8.190 nan 0.000 0.473 75 G N 2.936 111.729 108.800 -0.012 0.000 2.816 75 G HA2 0.620 4.580 3.960 -0.000 0.000 0.288 75 G HA3 0.620 4.580 3.960 -0.000 0.000 0.288 75 G C -0.869 174.019 174.900 -0.019 0.000 1.334 75 G CA -0.754 44.339 45.100 -0.013 0.000 0.978 75 G HN 0.530 nan 8.290 nan 0.000 0.493 76 V N 0.579 120.482 119.914 -0.018 0.000 2.637 76 V HA 0.473 4.593 4.120 -0.000 0.000 0.296 76 V C 1.627 177.706 176.094 -0.025 0.000 1.046 76 V CA 1.582 63.868 62.300 -0.022 0.000 1.066 76 V CB 0.402 32.215 31.823 -0.017 0.000 0.968 76 V HN 1.991 nan 8.190 nan 0.000 0.483 77 G N 3.564 112.344 108.800 -0.033 0.000 2.317 77 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.227 77 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.227 77 G C -0.013 174.864 174.900 -0.038 0.000 1.042 77 G CA 0.069 45.150 45.100 -0.032 0.000 0.623 77 G HN 0.717 nan 8.290 nan 0.000 0.509 78 D N 1.208 121.586 120.400 -0.037 0.000 2.406 78 D HA 0.428 5.068 4.640 -0.000 0.000 0.234 78 D C 0.512 176.779 176.300 -0.055 0.000 1.196 78 D CA 0.741 54.718 54.000 -0.038 0.000 0.881 78 D CB 0.543 41.324 40.800 -0.032 0.000 1.205 78 D HN 0.534 nan 8.370 nan 0.000 0.453 79 E N 0.887 121.057 120.200 -0.050 0.000 2.165 79 E HA 0.399 4.749 4.350 -0.000 0.000 0.266 79 E C -1.144 175.421 176.600 -0.058 0.000 0.889 79 E CA -0.613 55.748 56.400 -0.065 0.000 0.756 79 E CB 0.683 30.354 29.700 -0.048 0.000 1.131 79 E HN 0.306 nan 8.360 nan 0.000 0.411 80 L N 3.179 124.350 121.223 -0.086 0.000 2.334 80 L HA 0.493 4.833 4.340 -0.000 0.000 0.272 80 L C -0.141 176.716 176.870 -0.023 0.000 1.020 80 L CA -0.841 53.969 54.840 -0.050 0.000 0.812 80 L CB 1.809 43.834 42.059 -0.055 0.000 1.264 80 L HN 0.516 nan 8.230 nan 0.000 0.439 81 Q N 1.450 121.265 119.800 0.025 0.000 2.397 81 Q HA 0.709 5.049 4.340 -0.000 0.000 0.275 81 Q C -1.530 174.517 176.000 0.078 0.000 1.090 81 Q CA -0.872 54.966 55.803 0.059 0.000 0.809 81 Q CB 3.449 32.207 28.738 0.032 0.000 1.362 81 Q HN 0.325 nan 8.270 nan 0.000 0.431 82 V N 0.707 120.682 119.914 0.101 0.000 2.525 82 V HA 0.924 5.044 4.120 -0.000 0.000 0.299 82 V C 0.003 176.112 176.094 0.024 0.000 1.034 82 V CA -0.333 62.001 62.300 0.057 0.000 0.863 82 V CB 1.379 33.253 31.823 0.086 0.000 0.999 82 V HN 0.985 nan 8.190 nan 0.000 0.423 83 G N 2.485 111.282 108.800 -0.005 0.000 2.356 83 G HA2 0.287 4.247 3.960 -0.000 0.000 0.300 83 G HA3 0.287 4.247 3.960 -0.000 0.000 0.300 83 G C -0.012 174.883 174.900 -0.008 0.000 1.331 83 G CA 0.003 45.099 45.100 -0.007 0.000 0.905 83 G HN 0.522 nan 8.290 nan 0.000 0.587 84 V N 0.141 120.052 119.914 -0.004 0.000 2.490 84 V HA -0.016 4.104 4.120 -0.000 0.000 0.250 84 V C 1.646 177.743 176.094 0.005 0.000 1.061 84 V CA 2.317 64.617 62.300 0.001 0.000 1.064 84 V CB -0.310 31.515 31.823 0.003 0.000 0.670 84 V HN 0.667 nan 8.190 nan 0.000 0.461 85 D N 0.271 120.675 120.400 0.006 0.000 2.368 85 D HA 0.306 4.946 4.640 -0.000 0.000 0.218 85 D C 0.922 177.227 176.300 0.008 0.000 1.112 85 D CA 0.446 54.450 54.000 0.007 0.000 0.834 85 D CB 0.366 41.171 40.800 0.007 0.000 0.953 85 D HN 0.447 nan 8.370 nan 0.000 0.505 86 A N 1.194 124.019 122.820 0.008 0.000 2.555 86 A HA -0.031 4.289 4.320 -0.000 0.000 0.233 86 A C 0.747 178.335 177.584 0.008 0.000 1.060 86 A CA 0.083 52.126 52.037 0.010 0.000 0.759 86 A CB 0.507 19.513 19.000 0.009 0.000 0.995 86 A HN 0.143 nan 8.150 nan 0.000 0.506 87 E N 0.344 120.549 120.200 0.007 0.000 2.425 87 E HA 0.167 4.517 4.350 -0.000 0.000 0.258 87 E C -0.498 176.105 176.600 0.006 0.000 1.151 87 E CA -0.093 56.310 56.400 0.005 0.000 0.958 87 E CB 0.251 29.953 29.700 0.003 0.000 0.968 87 E HN 0.539 nan 8.360 nan 0.000 0.451 88 I N 2.785 123.358 120.570 0.005 0.000 2.541 88 I HA 0.250 4.420 4.170 -0.000 0.000 0.295 88 I C -0.150 175.971 176.117 0.006 0.000 1.137 88 I CA -0.195 61.109 61.300 0.007 0.000 1.256 88 I CB 0.065 38.069 38.000 0.007 0.000 1.648 88 I HN 0.302 nan 8.210 nan 0.000 0.570 89 A N 4.314 127.138 122.820 0.006 0.000 2.386 89 A HA 0.857 5.177 4.320 -0.000 0.000 0.308 89 A C -2.714 174.875 177.584 0.008 0.000 1.128 89 A CA -1.815 50.226 52.037 0.005 0.000 0.789 89 A CB 0.965 19.966 19.000 0.002 0.000 1.325 89 A HN 0.112 nan 8.150 nan 0.000 0.437 90 P HA 0.336 nan 4.420 nan 0.000 0.268 90 P C 0.925 178.232 177.300 0.012 0.000 1.205 90 P CA 1.953 65.060 63.100 0.012 0.000 0.771 90 P CB 0.760 32.466 31.700 0.009 0.000 0.858 91 G N 1.514 110.326 108.800 0.020 0.000 2.213 91 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.236 91 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.236 91 G C 0.243 175.160 174.900 0.029 0.000 0.991 91 G CA -0.366 44.748 45.100 0.024 0.000 0.629 91 G HN 0.539 nan 8.290 nan 0.000 0.517 92 N N 0.758 119.470 118.700 0.021 0.000 2.487 92 N HA 0.640 5.380 4.740 -0.000 0.000 0.292 92 N C -0.387 175.123 175.510 0.000 0.000 1.108 92 N CA 0.258 53.318 53.050 0.017 0.000 0.956 92 N CB 1.370 39.864 38.487 0.011 0.000 1.176 92 N HN 0.120 nan 8.380 nan 0.000 0.484 93 T N 2.371 116.911 114.554 -0.023 0.000 2.792 93 T HA 0.714 5.064 4.350 -0.000 0.000 0.280 93 T C -0.607 174.032 174.700 -0.101 0.000 0.990 93 T CA -0.643 61.392 62.100 -0.110 0.000 0.960 93 T CB 0.055 68.778 68.868 -0.241 0.000 0.939 93 T HN 0.411 nan 8.240 nan 0.000 0.439 94 L N 1.069 122.235 121.223 -0.095 0.000 2.612 94 L HA 0.696 5.036 4.340 -0.000 0.000 0.256 94 L C -3.007 173.838 176.870 -0.043 0.000 0.949 94 L CA -2.721 52.084 54.840 -0.058 0.000 0.867 94 L CB 1.740 43.787 42.059 -0.020 0.000 1.417 94 L HN 0.261 nan 8.230 nan 0.000 0.414 95 P HA -0.022 nan 4.420 nan 0.000 0.266 95 P C 0.923 178.225 177.300 0.003 0.000 1.180 95 P CA 0.074 63.166 63.100 -0.013 0.000 0.765 95 P CB 1.011 32.708 31.700 -0.004 0.000 0.806 96 L N 1.965 123.182 121.223 -0.010 0.000 2.129 96 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 96 L C 2.636 179.486 176.870 -0.034 0.000 1.087 96 L CA 2.034 56.855 54.840 -0.031 0.000 0.757 96 L CB -0.932 41.083 42.059 -0.074 0.000 0.896 96 L HN 0.435 nan 8.230 nan 0.000 0.434 97 A N -0.162 122.652 122.820 -0.009 0.000 1.877 97 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 97 A C 2.095 179.848 177.584 0.282 0.000 1.186 97 A CA 1.488 53.590 52.037 0.109 0.000 0.620 97 A CB -0.319 18.722 19.000 0.068 0.000 0.822 97 A HN 0.372 nan 8.150 nan 0.000 0.443 98 E N -0.010 120.270 120.200 0.132 0.000 2.478 98 E HA 0.008 4.358 4.350 -0.000 0.000 0.198 98 E C 0.227 176.884 176.600 0.094 0.000 1.046 98 E CA 0.142 56.597 56.400 0.091 0.000 0.870 98 E CB -0.228 29.498 29.700 0.043 0.000 0.818 98 E HN 0.477 nan 8.360 nan 0.000 0.527 99 I N 3.880 124.536 120.570 0.144 0.000 2.428 99 I HA 0.125 4.295 4.170 -0.000 0.000 0.289 99 I C -2.084 174.125 176.117 0.153 0.000 1.019 99 I CA -2.573 58.799 61.300 0.121 0.000 1.351 99 I CB 0.491 38.552 38.000 0.102 0.000 1.412 99 I HN -0.240 nan 8.210 nan 0.000 0.513 100 P HA 0.154 nan 4.420 nan 0.000 0.276 100 P C -0.560 176.774 177.300 0.057 0.000 1.230 100 P CA -0.415 62.686 63.100 0.001 0.000 0.776 100 P CB 0.618 32.310 31.700 -0.014 0.000 0.888 101 E N 1.344 121.564 120.200 0.034 0.000 2.413 101 E HA 0.255 4.605 4.350 -0.000 0.000 0.263 101 E C 1.133 177.760 176.600 0.046 0.000 1.015 101 E CA 0.469 56.925 56.400 0.094 0.000 0.916 101 E CB -0.200 29.551 29.700 0.085 0.000 0.947 101 E HN 0.809 nan 8.360 nan 0.000 0.440 102 G N 1.503 110.332 108.800 0.048 0.000 2.176 102 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.232 102 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.232 102 G C 0.041 174.957 174.900 0.026 0.000 0.986 102 G CA -0.089 45.028 45.100 0.029 0.000 0.643 102 G HN 0.391 nan 8.290 nan 0.000 0.522 103 V N 1.694 121.630 119.914 0.035 0.000 2.427 103 V HA 0.516 4.636 4.120 -0.000 0.000 0.286 103 V C -1.812 174.301 176.094 0.031 0.000 1.034 103 V CA -1.788 60.530 62.300 0.030 0.000 0.893 103 V CB 1.797 33.640 31.823 0.032 0.000 0.982 103 V HN 0.075 nan 8.190 nan 0.000 0.452 104 P HA 0.283 nan 4.420 nan 0.000 0.268 104 P C -0.899 176.420 177.300 0.031 0.000 1.204 104 P CA 0.222 63.337 63.100 0.025 0.000 0.768 104 P CB 0.733 32.446 31.700 0.021 0.000 0.842 105 V N 2.800 122.736 119.914 0.037 0.000 3.114 105 V HA 0.584 4.704 4.120 -0.000 0.000 0.308 105 V C -0.012 176.116 176.094 0.058 0.000 1.168 105 V CA -0.477 61.852 62.300 0.047 0.000 1.015 105 V CB 2.235 34.089 31.823 0.051 0.000 1.050 105 V HN 0.854 nan 8.190 nan 0.000 0.433 106 C N 0.890 120.233 119.300 0.071 0.000 3.154 106 C HA 0.842 5.302 4.460 -0.000 0.000 0.312 106 C C 0.234 175.289 174.990 0.109 0.000 1.349 106 C CA -0.933 58.133 59.018 0.079 0.000 1.518 106 C CB 1.187 28.961 27.740 0.058 0.000 1.934 106 C HN 1.219 nan 8.230 nan 0.000 0.462 107 N N -0.046 118.708 118.700 0.089 0.000 2.671 107 N HA -0.150 4.590 4.740 -0.000 0.000 0.261 107 N C -0.598 175.000 175.510 0.146 0.000 1.053 107 N CA 0.761 53.848 53.050 0.061 0.000 0.732 107 N CB -0.993 37.509 38.487 0.025 0.000 0.887 107 N HN 0.815 nan 8.380 nan 0.000 0.546 108 V N 1.206 121.213 119.914 0.155 0.000 2.607 108 V HA 0.218 4.338 4.120 -0.000 0.000 0.289 108 V C 1.043 177.210 176.094 0.121 0.000 1.053 108 V CA -0.458 61.961 62.300 0.198 0.000 0.996 108 V CB 1.399 33.388 31.823 0.277 0.000 0.995 108 V HN 0.314 nan 8.190 nan 0.000 0.476 109 E N 1.814 122.089 120.200 0.126 0.000 2.313 109 E HA 0.208 4.558 4.350 -0.000 0.000 0.272 109 E C 0.678 177.324 176.600 0.076 0.000 1.038 109 E CA -0.168 56.251 56.400 0.032 0.000 0.863 109 E CB 1.411 31.154 29.700 0.072 0.000 1.060 109 E HN 0.649 nan 8.360 nan 0.000 0.402 110 S N 1.533 117.206 115.700 -0.045 0.000 2.362 110 S HA -0.057 4.413 4.470 -0.000 0.000 0.221 110 S C 0.675 175.347 174.600 0.120 0.000 1.032 110 S CA 0.799 59.097 58.200 0.162 0.000 0.973 110 S CB 0.219 63.416 63.200 -0.004 0.000 0.849 110 S HN 0.554 nan 8.310 nan 0.000 0.465 111 S N 1.907 117.631 115.700 0.041 0.000 2.521 111 S HA 0.597 5.067 4.470 -0.000 0.000 0.295 111 S C -3.162 171.452 174.600 0.024 0.000 1.098 111 S CA -1.674 56.547 58.200 0.035 0.000 0.999 111 S CB 1.843 65.055 63.200 0.021 0.000 1.034 111 S HN 0.171 nan 8.310 nan 0.000 0.483 112 P HA 0.102 nan 4.420 nan 0.000 0.259 112 P C 1.150 178.460 177.300 0.016 0.000 1.163 112 P CA 1.816 64.928 63.100 0.021 0.000 0.760 112 P CB -0.090 31.619 31.700 0.014 0.000 0.762 113 G N 3.922 112.737 108.800 0.025 0.000 2.225 113 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.254 113 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.254 113 G C 0.676 175.582 174.900 0.010 0.000 0.988 113 G CA 0.554 45.665 45.100 0.019 0.000 0.625 113 G HN 0.586 nan 8.290 nan 0.000 0.527 114 D N 0.159 120.557 120.400 -0.004 0.000 2.351 114 D HA 0.322 4.962 4.640 -0.000 0.000 0.216 114 D C 1.982 178.252 176.300 -0.051 0.000 0.968 114 D CA 1.608 55.587 54.000 -0.035 0.000 0.899 114 D CB -0.673 40.091 40.800 -0.060 0.000 0.907 114 D HN 1.786 nan 8.370 nan 0.000 0.514 115 G N -1.326 107.464 108.800 -0.017 0.000 2.141 115 G HA2 0.124 4.084 3.960 -0.000 0.000 0.231 115 G HA3 0.124 4.084 3.960 -0.000 0.000 0.231 115 G C 0.687 175.442 174.900 -0.243 0.000 0.984 115 G CA 0.080 45.139 45.100 -0.067 0.000 0.660 115 G HN 1.412 nan 8.290 nan 0.000 0.525 116 G N -1.242 107.466 108.800 -0.153 0.000 3.039 116 G HA2 0.318 4.278 3.960 -0.000 0.000 0.686 116 G HA3 0.318 4.278 3.960 -0.000 0.000 0.686 116 G C 0.102 174.843 174.900 -0.265 0.000 1.066 116 G CA 0.525 45.496 45.100 -0.214 0.000 0.774 116 G HN 0.803 nan 8.290 nan 0.000 0.591 117 K N 0.845 121.030 120.400 -0.358 0.000 2.585 117 K HA 0.213 4.533 4.320 -0.000 0.000 0.198 117 K C 0.842 177.191 176.600 -0.418 0.000 1.403 117 K CA 0.502 56.480 56.287 -0.514 0.000 1.021 117 K CB 0.359 32.304 32.500 -0.925 0.000 1.558 117 K HN 0.460 nan 8.250 nan 0.000 0.524 118 F N 1.892 121.836 119.950 -0.010 0.000 2.375 118 F HA 0.463 4.990 4.527 -0.000 0.000 0.333 118 F C 0.731 176.530 175.800 -0.002 0.000 1.104 118 F CA -0.668 57.329 58.000 -0.004 0.000 1.149 118 F CB 0.847 39.849 39.000 0.003 0.000 1.190 118 F HN 0.136 nan 8.300 nan 0.000 0.533 119 A N 2.594 125.535 122.820 0.202 0.000 2.060 119 A HA -0.204 4.116 4.320 -0.000 0.000 0.267 119 A C 0.676 178.295 177.584 0.059 0.000 1.378 119 A CA 0.636 52.737 52.037 0.106 0.000 0.733 119 A CB -1.232 17.829 19.000 0.101 0.000 1.188 119 A HN 0.928 nan 8.150 nan 0.000 0.311 120 R N -0.127 120.391 120.500 0.031 0.000 2.544 120 R HA 0.457 4.797 4.340 -0.000 0.000 0.303 120 R C 0.816 177.109 176.300 -0.012 0.000 0.939 120 R CA 0.381 56.479 56.100 -0.003 0.000 1.102 120 R CB 0.338 30.617 30.300 -0.035 0.000 1.440 120 R HN 1.281 nan 8.270 nan 0.000 0.532 121 A N 1.555 124.374 122.820 -0.001 0.000 2.287 121 A HA 0.385 4.705 4.320 -0.000 0.000 0.273 121 A C 0.274 177.856 177.584 -0.004 0.000 1.091 121 A CA -0.228 51.805 52.037 -0.007 0.000 0.817 121 A CB 0.472 19.474 19.000 0.003 0.000 1.069 121 A HN 0.158 nan 8.150 nan 0.000 0.492 122 S N 0.210 115.905 115.700 -0.009 0.000 3.074 122 S HA 0.279 4.749 4.470 -0.000 0.000 0.359 122 S C 1.506 176.106 174.600 -0.000 0.000 1.207 122 S CA 1.324 59.520 58.200 -0.007 0.000 1.061 122 S CB -0.598 62.598 63.200 -0.007 0.000 0.769 122 S HN 2.229 nan 8.310 nan 0.000 0.512 123 G N 1.785 110.586 108.800 0.001 0.000 2.186 123 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.266 123 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.266 123 G C 0.386 175.291 174.900 0.009 0.000 0.982 123 G CA 0.479 45.581 45.100 0.004 0.000 0.670 123 G HN 1.337 nan 8.290 nan 0.000 0.533 124 V N -1.708 118.213 119.914 0.012 0.000 3.336 124 V HA 0.858 4.978 4.120 -0.000 0.000 0.304 124 V C -0.003 176.105 176.094 0.023 0.000 1.073 124 V CA -0.194 62.117 62.300 0.018 0.000 1.074 124 V CB 1.650 33.487 31.823 0.023 0.000 1.161 124 V HN 1.554 nan 8.190 nan 0.000 0.460 125 N N -0.584 118.132 118.700 0.026 0.000 3.171 125 N HA 0.675 5.415 4.740 -0.000 0.000 0.239 125 N C -0.941 174.586 175.510 0.028 0.000 1.275 125 N CA -0.109 52.959 53.050 0.030 0.000 0.920 125 N CB 1.301 39.803 38.487 0.025 0.000 1.554 125 N HN 1.175 nan 8.380 nan 0.000 0.504 126 A N 0.185 123.026 122.820 0.035 0.000 2.248 126 A HA 0.760 5.080 4.320 -0.000 0.000 0.316 126 A C -0.680 176.915 177.584 0.018 0.000 1.101 126 A CA -0.263 51.788 52.037 0.024 0.000 0.875 126 A CB 0.977 19.998 19.000 0.036 0.000 1.207 126 A HN 0.704 nan 8.150 nan 0.000 0.504 127 Q N 0.108 119.913 119.800 0.008 0.000 2.337 127 Q HA 0.464 4.804 4.340 -0.000 0.000 0.260 127 Q C -1.666 174.340 176.000 0.010 0.000 0.982 127 Q CA -0.415 55.395 55.803 0.011 0.000 0.734 127 Q CB 1.157 29.899 28.738 0.007 0.000 1.272 127 Q HN 0.650 nan 8.270 nan 0.000 0.461 128 L N 5.323 126.559 121.223 0.022 0.000 2.500 128 L HA 0.206 4.546 4.340 -0.000 0.000 0.272 128 L C -0.534 176.360 176.870 0.040 0.000 1.149 128 L CA 0.900 55.756 54.840 0.025 0.000 0.897 128 L CB 0.086 42.174 42.059 0.049 0.000 1.178 128 L HN 0.963 nan 8.230 nan 0.000 0.473 129 L N 2.654 123.894 121.223 0.028 0.000 2.488 129 L HA 0.258 4.598 4.340 -0.000 0.000 0.186 129 L C 0.544 177.452 176.870 0.064 0.000 1.124 129 L CA 0.166 55.029 54.840 0.037 0.000 0.838 129 L CB -0.178 41.890 42.059 0.015 0.000 1.107 129 L HN 0.512 nan 8.230 nan 0.000 0.494 130 T N -1.029 113.554 114.554 0.047 0.000 2.855 130 T HA 0.465 4.815 4.350 -0.000 0.000 0.281 130 T C -0.987 173.751 174.700 0.063 0.000 1.007 130 T CA -0.383 61.758 62.100 0.068 0.000 1.009 130 T CB 2.014 70.900 68.868 0.031 0.000 0.983 130 T HN 0.015 nan 8.240 nan 0.000 0.455 131 H N 0.684 119.755 119.070 0.001 0.000 2.649 131 H HA 0.791 5.347 4.556 -0.000 0.000 0.337 131 H C -0.213 175.116 175.328 0.002 0.000 1.282 131 H CA -0.145 55.904 56.048 0.002 0.000 1.333 131 H CB 1.288 31.052 29.762 0.002 0.000 1.787 131 H HN 0.615 nan 8.280 nan 0.000 0.632 132 D N -1.499 118.977 120.400 0.126 0.000 3.036 132 D HA 0.014 4.654 4.640 -0.000 0.000 0.295 132 D C 0.031 176.362 176.300 0.053 0.000 1.180 132 D CA -0.488 53.552 54.000 0.067 0.000 0.726 132 D CB 0.781 41.597 40.800 0.026 0.000 1.270 132 D HN 0.569 nan 8.370 nan 0.000 0.445 133 R N 0.060 120.582 120.500 0.037 0.000 2.210 133 R HA 0.178 4.518 4.340 -0.000 0.000 0.203 133 R C 1.313 177.622 176.300 0.014 0.000 1.010 133 R CA 0.596 56.713 56.100 0.029 0.000 1.008 133 R CB 0.266 30.581 30.300 0.024 0.000 0.923 133 R HN 0.296 nan 8.270 nan 0.000 0.469 134 N N -0.270 118.435 118.700 0.008 0.000 2.571 134 N HA 0.017 4.757 4.740 -0.000 0.000 0.195 134 N C 0.084 175.588 175.510 -0.010 0.000 1.040 134 N CA 0.381 53.431 53.050 0.000 0.000 0.890 134 N CB 0.704 39.193 38.487 0.003 0.000 1.233 134 N HN -0.079 nan 8.380 nan 0.000 0.435 135 V N 0.684 120.589 119.914 -0.015 0.000 2.680 135 V HA 0.771 4.891 4.120 -0.000 0.000 0.309 135 V C -1.440 174.619 176.094 -0.059 0.000 1.052 135 V CA -0.775 61.508 62.300 -0.029 0.000 0.908 135 V CB 1.655 33.467 31.823 -0.019 0.000 1.001 135 V HN 0.212 nan 8.190 nan 0.000 0.431 136 A N 5.939 128.711 122.820 -0.080 0.000 2.293 136 A HA 0.721 5.041 4.320 -0.000 0.000 0.312 136 A C -0.824 176.708 177.584 -0.087 0.000 1.309 136 A CA -0.446 51.509 52.037 -0.137 0.000 0.839 136 A CB 1.126 20.022 19.000 -0.173 0.000 1.155 136 A HN 0.905 nan 8.150 nan 0.000 0.501 137 V N 3.805 123.678 119.914 -0.068 0.000 2.408 137 V HA 0.314 4.434 4.120 -0.000 0.000 0.267 137 V C -0.084 175.984 176.094 -0.044 0.000 1.047 137 V CA -0.091 62.181 62.300 -0.047 0.000 0.937 137 V CB 1.016 32.822 31.823 -0.029 0.000 0.999 137 V HN 0.593 nan 8.190 nan 0.000 0.472 138 V N 5.366 125.249 119.914 -0.053 0.000 2.540 138 V HA 0.416 4.536 4.120 -0.000 0.000 0.302 138 V C 0.027 176.083 176.094 -0.064 0.000 1.035 138 V CA -1.068 61.203 62.300 -0.048 0.000 0.873 138 V CB 1.972 33.769 31.823 -0.044 0.000 0.992 138 V HN 0.826 nan 8.190 nan 0.000 0.428 139 K N 5.141 125.514 120.400 -0.045 0.000 2.267 139 K HA 0.531 4.851 4.320 -0.000 0.000 0.282 139 K C -0.657 175.912 176.600 -0.052 0.000 1.078 139 K CA -0.465 55.792 56.287 -0.049 0.000 0.903 139 K CB 0.446 32.929 32.500 -0.028 0.000 1.111 139 K HN 0.596 nan 8.250 nan 0.000 0.475 140 L N 6.403 127.574 121.223 -0.087 0.000 2.436 140 L HA 0.193 4.533 4.340 -0.000 0.000 0.265 140 L C -1.029 175.818 176.870 -0.038 0.000 1.168 140 L CA -1.781 53.011 54.840 -0.080 0.000 0.815 140 L CB 0.494 42.455 42.059 -0.164 0.000 1.109 140 L HN 0.595 nan 8.230 nan 0.000 0.462 141 P HA -0.206 nan 4.420 nan 0.000 0.219 141 P C 1.215 178.513 177.300 -0.003 0.000 1.144 141 P CA 1.469 64.570 63.100 0.001 0.000 0.806 141 P CB 0.046 31.756 31.700 0.016 0.000 0.771 142 S N -1.781 113.912 115.700 -0.012 0.000 2.522 142 S HA 0.196 4.666 4.470 -0.000 0.000 0.227 142 S C 1.738 176.329 174.600 -0.015 0.000 0.986 142 S CA 0.797 58.991 58.200 -0.009 0.000 0.929 142 S CB -1.098 62.094 63.200 -0.014 0.000 0.769 142 S HN 0.333 nan 8.310 nan 0.000 0.529 143 G N 0.902 109.689 108.800 -0.023 0.000 2.176 143 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.232 143 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.232 143 G C -0.155 174.725 174.900 -0.033 0.000 0.986 143 G CA 0.126 45.212 45.100 -0.022 0.000 0.643 143 G HN 0.803 nan 8.290 nan 0.000 0.522 144 E N 0.654 120.824 120.200 -0.049 0.000 2.373 144 E HA 0.508 4.858 4.350 -0.000 0.000 0.263 144 E C 0.458 177.013 176.600 -0.075 0.000 1.073 144 E CA -0.628 55.735 56.400 -0.062 0.000 0.894 144 E CB 0.240 29.892 29.700 -0.081 0.000 1.008 144 E HN 0.104 nan 8.360 nan 0.000 0.420 145 M N 3.657 123.217 119.600 -0.066 0.000 2.061 145 M HA 0.249 4.729 4.480 -0.000 0.000 0.346 145 M C -0.625 175.624 176.300 -0.085 0.000 1.112 145 M CA -0.673 54.588 55.300 -0.065 0.000 1.021 145 M CB 0.545 33.119 32.600 -0.043 0.000 1.530 145 M HN 0.297 nan 8.290 nan 0.000 0.437 146 K N 3.509 123.841 120.400 -0.114 0.000 2.263 146 K HA 0.371 4.691 4.320 -0.000 0.000 0.272 146 K C -0.557 175.988 176.600 -0.091 0.000 1.033 146 K CA -0.182 56.022 56.287 -0.139 0.000 0.884 146 K CB 0.773 33.116 32.500 -0.261 0.000 1.107 146 K HN 0.460 nan 8.250 nan 0.000 0.460 147 R N 4.256 124.718 120.500 -0.063 0.000 2.316 147 R HA 0.341 4.681 4.340 -0.000 0.000 0.314 147 R C -0.427 175.856 176.300 -0.029 0.000 1.069 147 R CA -0.123 55.952 56.100 -0.041 0.000 0.959 147 R CB 0.353 30.637 30.300 -0.028 0.000 0.987 147 R HN 0.474 nan 8.270 nan 0.000 0.446 148 L N 1.133 122.341 121.223 -0.026 0.000 2.350 148 L HA 0.289 4.629 4.340 -0.000 0.000 0.260 148 L C -0.179 176.684 176.870 -0.011 0.000 1.015 148 L CA -1.089 53.749 54.840 -0.002 0.000 0.821 148 L CB 2.110 44.178 42.059 0.016 0.000 1.370 148 L HN 0.523 nan 8.230 nan 0.000 0.416 149 D N 3.670 124.074 120.400 0.007 0.000 2.382 149 D HA 0.034 4.674 4.640 -0.000 0.000 0.259 149 D C -1.596 174.695 176.300 -0.015 0.000 1.224 149 D CA -1.176 52.824 54.000 -0.001 0.000 0.894 149 D CB 1.518 42.325 40.800 0.012 0.000 1.127 149 D HN 0.257 nan 8.370 nan 0.000 0.487 150 P HA -0.173 nan 4.420 nan 0.000 0.229 150 P C 0.942 178.225 177.300 -0.029 0.000 1.150 150 P CA 0.747 63.810 63.100 -0.062 0.000 0.765 150 P CB 0.519 32.178 31.700 -0.068 0.000 0.783 151 Q N -0.364 119.430 119.800 -0.011 0.000 2.269 151 Q HA 0.031 4.371 4.340 -0.000 0.000 0.201 151 Q C 0.484 176.485 176.000 0.003 0.000 0.946 151 Q CA 0.272 56.074 55.803 -0.002 0.000 0.877 151 Q CB -1.005 27.734 28.738 0.002 0.000 0.963 151 Q HN 0.158 nan 8.270 nan 0.000 0.472 152 C N 2.891 122.198 119.300 0.012 0.000 2.523 152 C HA 0.048 4.508 4.460 -0.000 0.000 0.406 152 C C 0.499 175.502 174.990 0.022 0.000 1.449 152 C CA -0.240 58.796 59.018 0.031 0.000 1.588 152 C CB -1.026 26.747 27.740 0.056 0.000 2.514 152 C HN 0.347 nan 8.230 nan 0.000 0.606 153 R N 2.354 122.866 120.500 0.019 0.000 2.531 153 R HA 0.646 4.986 4.340 -0.000 0.000 0.273 153 R C 0.015 176.309 176.300 -0.011 0.000 1.070 153 R CA -0.095 55.980 56.100 -0.042 0.000 1.112 153 R CB 0.672 30.895 30.300 -0.129 0.000 1.049 153 R HN 0.852 nan 8.270 nan 0.000 0.508 154 A N 0.922 123.702 122.820 -0.067 0.000 2.602 154 A HA 0.550 4.870 4.320 -0.000 0.000 0.290 154 A C -1.015 176.555 177.584 -0.022 0.000 1.114 154 A CA -0.698 51.361 52.037 0.036 0.000 0.683 154 A CB 2.093 21.134 19.000 0.069 0.000 1.281 154 A HN 0.538 nan 8.150 nan 0.000 0.416 155 T N 1.288 115.887 114.554 0.075 0.000 2.824 155 T HA 0.556 4.906 4.350 -0.000 0.000 0.280 155 T C -0.009 174.722 174.700 0.052 0.000 0.995 155 T CA -0.058 62.078 62.100 0.061 0.000 1.009 155 T CB 0.642 69.591 68.868 0.134 0.000 0.955 155 T HN 0.435 nan 8.240 nan 0.000 0.452 156 I N 2.643 123.233 120.570 0.034 0.000 2.529 156 I HA 0.532 4.702 4.170 -0.000 0.000 0.284 156 I C 1.146 177.281 176.117 0.031 0.000 1.082 156 I CA 0.545 61.863 61.300 0.031 0.000 1.406 156 I CB 0.433 38.446 38.000 0.022 0.000 1.405 156 I HN 0.937 nan 8.210 nan 0.000 0.548 157 G N 4.218 113.035 108.800 0.029 0.000 2.483 157 G HA2 0.049 4.009 3.960 -0.000 0.000 0.521 157 G HA3 0.049 4.009 3.960 -0.000 0.000 0.521 157 G C -0.923 173.993 174.900 0.027 0.000 1.278 157 G CA -0.509 44.606 45.100 0.025 0.000 0.965 157 G HN 0.919 nan 8.290 nan 0.000 0.504 158 V N -2.155 117.772 119.914 0.022 0.000 2.667 158 V HA 0.849 4.969 4.120 -0.000 0.000 0.308 158 V C 0.993 177.098 176.094 0.019 0.000 1.048 158 V CA -0.912 61.401 62.300 0.021 0.000 0.928 158 V CB 1.495 33.327 31.823 0.015 0.000 1.004 158 V HN 1.434 nan 8.190 nan 0.000 0.444 159 V N 3.483 123.407 119.914 0.018 0.000 2.763 159 V HA 0.346 4.466 4.120 -0.000 0.000 0.306 159 V C 1.544 177.641 176.094 0.005 0.000 1.059 159 V CA 1.084 63.391 62.300 0.012 0.000 1.138 159 V CB 0.493 32.321 31.823 0.008 0.000 0.940 159 V HN 1.307 nan 8.190 nan 0.000 0.489 160 G N 2.594 111.395 108.800 0.002 0.000 2.712 160 G HA2 0.424 4.384 3.960 -0.000 0.000 0.258 160 G HA3 0.424 4.384 3.960 -0.000 0.000 0.258 160 G C 1.062 175.960 174.900 -0.003 0.000 1.241 160 G CA 0.095 45.195 45.100 -0.000 0.000 0.923 160 G HN 1.961 nan 8.290 nan 0.000 0.548 161 G N -1.830 106.969 108.800 -0.001 0.000 2.168 161 G HA2 0.108 4.068 3.960 -0.000 0.000 0.257 161 G HA3 0.108 4.068 3.960 -0.000 0.000 0.257 161 G C 0.897 175.794 174.900 -0.005 0.000 0.997 161 G CA 0.757 45.855 45.100 -0.002 0.000 0.708 161 G HN 1.658 nan 8.290 nan 0.000 0.520 162 G N -1.553 107.244 108.800 -0.004 0.000 2.559 162 G HA2 0.494 4.454 3.960 -0.000 0.000 0.235 162 G HA3 0.494 4.454 3.960 -0.000 0.000 0.235 162 G C 1.511 176.404 174.900 -0.011 0.000 1.266 162 G CA 1.410 46.506 45.100 -0.006 0.000 0.847 162 G HN 1.916 nan 8.290 nan 0.000 0.583 163 G N 0.653 109.445 108.800 -0.014 0.000 2.176 163 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.253 163 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.253 163 G C 1.390 176.269 174.900 -0.035 0.000 0.979 163 G CA 0.961 46.048 45.100 -0.021 0.000 0.641 163 G HN 0.878 nan 8.290 nan 0.000 0.530 164 R N 0.178 120.657 120.500 -0.035 0.000 2.103 164 R HA -0.122 4.218 4.340 -0.000 0.000 0.242 164 R C 2.417 178.665 176.300 -0.087 0.000 1.142 164 R CA 2.340 58.407 56.100 -0.056 0.000 0.960 164 R CB -0.598 29.680 30.300 -0.037 0.000 0.858 164 R HN 0.394 nan 8.270 nan 0.000 0.439 165 T N 0.989 115.508 114.554 -0.058 0.000 3.007 165 T HA -0.074 4.276 4.350 -0.000 0.000 0.270 165 T C 0.695 175.355 174.700 -0.067 0.000 1.107 165 T CA 1.239 63.304 62.100 -0.058 0.000 1.118 165 T CB -0.181 68.679 68.868 -0.014 0.000 0.889 165 T HN 0.359 nan 8.240 nan 0.000 0.506 166 D N 0.920 121.283 120.400 -0.061 0.000 2.312 166 D HA 0.018 4.658 4.640 -0.000 0.000 0.211 166 D C 0.919 177.179 176.300 -0.068 0.000 0.964 166 D CA 0.813 54.783 54.000 -0.050 0.000 0.877 166 D CB 0.129 40.907 40.800 -0.037 0.000 0.924 166 D HN 0.365 nan 8.370 nan 0.000 0.515 167 K N 1.856 122.190 120.400 -0.111 0.000 2.213 167 K HA 0.253 4.573 4.320 -0.000 0.000 0.270 167 K C -2.503 173.980 176.600 -0.194 0.000 1.002 167 K CA -1.711 54.500 56.287 -0.127 0.000 0.868 167 K CB 1.745 34.165 32.500 -0.133 0.000 1.093 167 K HN -0.150 nan 8.250 nan 0.000 0.454 168 P HA 0.028 nan 4.420 nan 0.000 0.275 168 P C 0.162 177.389 177.300 -0.121 0.000 1.227 168 P CA -0.137 62.911 63.100 -0.087 0.000 0.781 168 P CB 0.489 32.192 31.700 0.005 0.000 0.906 169 F N 1.322 121.282 119.950 0.016 0.000 2.269 169 F HA -0.214 4.313 4.527 -0.000 0.000 0.301 169 F C 2.236 178.053 175.800 0.027 0.000 1.082 169 F CA 1.227 59.236 58.000 0.015 0.000 1.360 169 F CB -0.369 38.635 39.000 0.007 0.000 1.041 169 F HN 0.096 nan 8.300 nan 0.000 0.512 170 V N -1.743 118.286 119.914 0.192 0.000 0.449 170 V HA -0.412 3.708 4.120 -0.000 0.000 0.092 170 V C 0.218 176.392 176.094 0.133 0.000 2.531 170 V CA 2.245 64.621 62.300 0.126 0.000 3.708 170 V CB -1.517 30.354 31.823 0.080 0.000 0.981 170 V HN 0.504 nan 8.190 nan 0.000 1.031 171 K N -0.614 119.882 120.400 0.160 0.000 2.502 171 K HA 0.896 5.216 4.320 -0.000 0.000 0.257 171 K C 0.685 177.375 176.600 0.150 0.000 0.938 171 K CA -0.159 56.209 56.287 0.136 0.000 0.819 171 K CB 2.465 35.029 32.500 0.106 0.000 1.333 171 K HN 0.445 nan 8.250 nan 0.000 0.434 172 A N 2.500 125.414 122.820 0.157 0.000 1.881 172 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 172 A C 2.121 179.798 177.584 0.155 0.000 1.215 172 A CA 2.683 54.859 52.037 0.232 0.000 0.648 172 A CB -1.849 17.307 19.000 0.260 0.000 0.832 172 A HN 1.048 nan 8.150 nan 0.000 0.455 173 G N -0.227 108.641 108.800 0.112 0.000 2.597 173 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.222 173 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.222 173 G C 1.356 176.331 174.900 0.124 0.000 1.135 173 G CA 1.604 46.736 45.100 0.054 0.000 0.759 173 G HN 0.589 nan 8.290 nan 0.000 0.595 174 N N 0.117 118.923 118.700 0.176 0.000 2.270 174 N HA -0.006 4.734 4.740 -0.000 0.000 0.181 174 N C 2.088 177.644 175.510 0.077 0.000 1.016 174 N CA 0.624 53.827 53.050 0.255 0.000 0.870 174 N CB -0.182 38.503 38.487 0.329 0.000 0.979 174 N HN 0.166 nan 8.380 nan 0.000 0.431 175 K N 0.435 120.670 120.400 -0.274 0.000 2.057 175 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 175 K C 1.845 177.908 176.600 -0.895 0.000 1.050 175 K CA 0.864 56.613 56.287 -0.896 0.000 0.935 175 K CB -0.483 31.370 32.500 -1.078 0.000 0.715 175 K HN 0.389 nan 8.250 nan 0.000 0.439 176 H N 0.173 118.735 119.070 -0.848 0.000 2.289 176 H HA -0.169 4.387 4.556 -0.000 0.000 0.294 176 H C 1.952 177.019 175.328 -0.434 0.000 1.095 176 H CA 2.263 57.916 56.048 -0.658 0.000 1.256 176 H CB 0.044 29.588 29.762 -0.364 0.000 1.359 176 H HN 0.298 nan 8.280 nan 0.000 0.487 177 H N -0.120 118.959 119.070 0.015 0.000 2.423 177 H HA -0.061 4.495 4.556 -0.000 0.000 0.297 177 H C 2.291 177.575 175.328 -0.074 0.000 1.075 177 H CA 1.375 57.444 56.048 0.035 0.000 1.342 177 H CB -0.012 29.810 29.762 0.099 0.000 1.395 177 H HN 0.459 nan 8.280 nan 0.000 0.530 178 K N 0.261 120.642 120.400 -0.032 0.000 2.044 178 K HA -0.090 4.230 4.320 -0.000 0.000 0.204 178 K C 2.089 178.602 176.600 -0.146 0.000 1.049 178 K CA 0.604 56.868 56.287 -0.039 0.000 0.945 178 K CB 0.101 32.597 32.500 -0.006 0.000 0.724 178 K HN -0.045 nan 8.250 nan 0.000 0.440 179 M N 1.888 121.280 119.600 -0.347 0.000 2.144 179 M HA -0.159 4.321 4.480 -0.000 0.000 0.260 179 M C 1.847 178.034 176.300 -0.189 0.000 1.067 179 M CA 1.604 56.708 55.300 -0.326 0.000 1.095 179 M CB -0.209 32.057 32.600 -0.556 0.000 1.365 179 M HN 0.041 nan 8.290 nan 0.000 0.406 180 K N -0.714 119.553 120.400 -0.222 0.000 2.442 180 K HA 0.005 4.325 4.320 -0.000 0.000 0.198 180 K C 0.847 177.420 176.600 -0.044 0.000 1.042 180 K CA 1.131 57.331 56.287 -0.145 0.000 0.958 180 K CB -0.017 32.377 32.500 -0.177 0.000 0.766 180 K HN 0.333 nan 8.250 nan 0.000 0.474 181 A N 0.899 123.715 122.820 -0.007 0.000 2.507 181 A HA 0.222 4.542 4.320 -0.000 0.000 0.270 181 A C -0.275 177.386 177.584 0.128 0.000 1.318 181 A CA -0.439 51.645 52.037 0.079 0.000 0.924 181 A CB 0.134 19.198 19.000 0.107 0.000 1.061 181 A HN 0.027 nan 8.150 nan 0.000 0.516 182 R N -1.846 118.694 120.500 0.066 0.000 2.817 182 R HA 0.471 4.811 4.340 -0.000 0.000 0.268 182 R C -0.085 176.254 176.300 0.065 0.000 1.027 182 R CA -0.306 55.849 56.100 0.093 0.000 0.928 182 R CB 1.058 31.383 30.300 0.041 0.000 1.228 182 R HN 0.149 nan 8.270 nan 0.000 0.469 183 G N 0.762 109.615 108.800 0.088 0.000 3.343 183 G HA2 0.380 4.340 3.960 -0.000 0.000 0.279 183 G HA3 0.380 4.340 3.960 -0.000 0.000 0.279 183 G C -0.718 174.239 174.900 0.095 0.000 0.919 183 G CA 0.150 45.299 45.100 0.081 0.000 1.812 183 G HN 0.275 nan 8.290 nan 0.000 0.584 184 T N 0.297 114.893 114.554 0.070 0.000 2.956 184 T HA 0.343 4.693 4.350 -0.000 0.000 0.312 184 T C -0.672 174.065 174.700 0.062 0.000 1.151 184 T CA -0.820 61.338 62.100 0.097 0.000 1.024 184 T CB 2.368 71.289 68.868 0.089 0.000 1.140 184 T HN 0.347 nan 8.240 nan 0.000 0.473 185 K N 1.833 122.277 120.400 0.073 0.000 2.258 185 K HA 0.524 4.844 4.320 -0.000 0.000 0.284 185 K C -1.591 175.081 176.600 0.119 0.000 1.051 185 K CA -0.517 55.755 56.287 -0.025 0.000 0.923 185 K CB 0.487 32.932 32.500 -0.092 0.000 1.046 185 K HN 0.664 nan 8.250 nan 0.000 0.474 186 W N 6.878 128.114 121.300 -0.107 0.000 3.256 186 W HA 0.442 5.102 4.660 -0.000 0.000 0.324 186 W C -2.305 174.163 176.519 -0.086 0.000 1.196 186 W CA -1.484 55.809 57.345 -0.088 0.000 1.206 186 W CB 1.143 30.538 29.460 -0.108 0.000 1.385 186 W HN 0.633 nan 8.180 nan 0.000 0.522 187 P HA 0.302 nan 4.420 nan 0.000 0.286 187 P C -1.151 175.787 177.300 -0.605 0.000 1.293 187 P CA -0.169 62.040 63.100 -1.485 0.000 0.770 187 P CB 0.861 31.714 31.700 -1.412 0.000 1.206 188 N N -0.484 117.933 118.700 -0.471 0.000 2.417 188 N HA 0.286 5.026 4.740 -0.000 0.000 0.274 188 N C -0.683 174.725 175.510 -0.169 0.000 0.987 188 N CA -0.423 52.505 53.050 -0.204 0.000 0.912 188 N CB 1.874 40.307 38.487 -0.091 0.000 1.177 188 N HN 0.101 nan 8.380 nan 0.000 0.490 189 V N 2.735 122.572 119.914 -0.129 0.000 2.465 189 V HA 0.299 4.419 4.120 -0.000 0.000 0.279 189 V C 0.819 176.853 176.094 -0.100 0.000 1.045 189 V CA -0.712 61.523 62.300 -0.109 0.000 0.938 189 V CB 0.974 32.742 31.823 -0.092 0.000 0.986 189 V HN 0.480 nan 8.190 nan 0.000 0.467 190 R N 2.872 123.320 120.500 -0.087 0.000 2.491 190 R HA 0.268 4.608 4.340 -0.000 0.000 0.283 190 R C 1.568 177.779 176.300 -0.148 0.000 1.072 190 R CA 0.564 56.612 56.100 -0.087 0.000 1.048 190 R CB 0.456 30.731 30.300 -0.042 0.000 0.983 190 R HN 0.945 nan 8.270 nan 0.000 0.450 191 G N 1.510 110.139 108.800 -0.286 0.000 2.514 191 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 191 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 191 G C 1.154 175.982 174.900 -0.121 0.000 1.198 191 G CA 0.733 45.486 45.100 -0.578 0.000 0.780 191 G HN 0.426 nan 8.290 nan 0.000 0.565 192 V N 1.402 121.338 119.914 0.037 0.000 3.061 192 V HA -0.085 4.035 4.120 -0.000 0.000 0.269 192 V C 2.806 178.911 176.094 0.019 0.000 1.154 192 V CA 1.671 64.007 62.300 0.059 0.000 1.168 192 V CB -0.592 31.248 31.823 0.027 0.000 0.758 192 V HN 0.540 nan 8.190 nan 0.000 0.530 193 A N -1.669 121.145 122.820 -0.010 0.000 2.348 193 A HA 0.396 4.716 4.320 -0.000 0.000 0.224 193 A C 1.126 178.706 177.584 -0.008 0.000 1.227 193 A CA 0.040 52.070 52.037 -0.011 0.000 0.885 193 A CB -0.006 18.977 19.000 -0.028 0.000 0.933 193 A HN 0.470 nan 8.150 nan 0.000 0.506 194 M N -0.259 119.339 119.600 -0.003 0.000 2.531 194 M HA 0.297 4.777 4.480 -0.000 0.000 0.262 194 M C -0.362 175.958 176.300 0.033 0.000 1.168 194 M CA -0.669 54.639 55.300 0.013 0.000 0.926 194 M CB 0.147 32.759 32.600 0.020 0.000 1.445 194 M HN 0.068 nan 8.290 nan 0.000 0.531 195 N N 0.006 118.727 118.700 0.035 0.000 2.508 195 N HA 0.305 5.045 4.740 -0.000 0.000 0.285 195 N C 0.518 176.055 175.510 0.046 0.000 1.144 195 N CA 0.002 53.072 53.050 0.033 0.000 0.978 195 N CB 1.518 40.019 38.487 0.023 0.000 1.180 195 N HN 0.739 nan 8.380 nan 0.000 0.484 196 A N 1.475 124.317 122.820 0.037 0.000 1.884 196 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 196 A C 2.114 179.715 177.584 0.028 0.000 1.197 196 A CA 2.152 54.211 52.037 0.036 0.000 0.637 196 A CB -1.018 17.995 19.000 0.023 0.000 0.827 196 A HN 0.523 nan 8.150 nan 0.000 0.450 197 V N 0.360 120.286 119.914 0.019 0.000 2.439 197 V HA -0.266 3.854 4.120 -0.000 0.000 0.253 197 V C 1.569 177.670 176.094 0.013 0.000 1.074 197 V CA 2.930 65.236 62.300 0.010 0.000 1.076 197 V CB -0.625 31.203 31.823 0.009 0.000 0.664 197 V HN 0.610 nan 8.190 nan 0.000 0.461 198 D N -1.925 118.496 120.400 0.034 0.000 2.346 198 D HA 0.152 4.792 4.640 -0.000 0.000 0.206 198 D C 0.454 176.809 176.300 0.093 0.000 1.001 198 D CA 0.610 54.640 54.000 0.049 0.000 0.871 198 D CB 0.258 41.090 40.800 0.054 0.000 0.943 198 D HN 0.752 nan 8.370 nan 0.000 0.518 199 H N -1.357 117.693 119.070 -0.033 0.000 3.140 199 H HA 0.123 4.679 4.556 -0.000 0.000 0.336 199 H C -2.101 173.190 175.328 -0.062 0.000 1.142 199 H CA -0.933 55.074 56.048 -0.068 0.000 1.308 199 H CB 2.088 31.813 29.762 -0.062 0.000 1.970 199 H HN -0.330 nan 8.280 nan 0.000 0.521 200 P HA -0.197 nan 4.420 nan 0.000 0.218 200 P C 0.914 178.321 177.300 0.177 0.000 1.146 200 P CA 1.518 64.508 63.100 -0.183 0.000 0.820 200 P CB 0.057 31.538 31.700 -0.364 0.000 0.778 201 F N -0.465 119.644 119.950 0.265 0.000 2.789 201 F HA 0.188 4.715 4.527 -0.000 0.000 0.300 201 F C 1.881 177.719 175.800 0.064 0.000 1.132 201 F CA -0.646 57.455 58.000 0.169 0.000 1.404 201 F CB -0.000 39.121 39.000 0.202 0.000 1.114 201 F HN -0.089 nan 8.300 nan 0.000 0.584 202 G N 0.474 109.434 108.800 0.266 0.000 2.569 202 G HA2 0.439 4.399 3.960 -0.000 0.000 0.249 202 G HA3 0.439 4.399 3.960 -0.000 0.000 0.249 202 G C 0.179 175.116 174.900 0.062 0.000 1.216 202 G CA 0.447 45.624 45.100 0.128 0.000 0.845 202 G HN 0.461 nan 8.290 nan 0.000 0.568 203 G N -1.420 107.402 108.800 0.036 0.000 2.655 203 G HA2 0.588 4.548 3.960 -0.000 0.000 0.680 203 G HA3 0.588 4.548 3.960 -0.000 0.000 0.680 203 G C 0.363 175.268 174.900 0.009 0.000 1.302 203 G CA 0.354 45.466 45.100 0.020 0.000 0.872 203 G HN 2.919 nan 8.290 nan 0.000 0.540 204 G N -2.141 106.675 108.800 0.028 0.000 2.662 204 G HA2 0.475 4.435 3.960 -0.000 0.000 0.686 204 G HA3 0.475 4.435 3.960 -0.000 0.000 0.686 204 G C 1.158 176.103 174.900 0.075 0.000 1.271 204 G CA 0.815 45.956 45.100 0.069 0.000 0.816 204 G HN 2.394 nan 8.290 nan 0.000 0.608 205 G N -0.294 108.559 108.800 0.087 0.000 2.712 205 G HA2 0.444 4.404 3.960 -0.000 0.000 0.212 205 G HA3 0.444 4.404 3.960 -0.000 0.000 0.212 205 G C 0.763 175.697 174.900 0.056 0.000 1.142 205 G CA 1.333 46.466 45.100 0.056 0.000 0.789 205 G HN 1.139 nan 8.290 nan 0.000 0.535 206 R N -0.845 119.712 120.500 0.095 0.000 2.817 206 R HA 0.510 4.850 4.340 -0.000 0.000 0.268 206 R C -1.337 175.065 176.300 0.169 0.000 1.027 206 R CA -0.891 55.261 56.100 0.086 0.000 0.928 206 R CB 0.918 31.236 30.300 0.030 0.000 1.228 206 R HN 0.006 nan 8.270 nan 0.000 0.469 207 Q N 1.115 120.989 119.800 0.123 0.000 2.296 207 Q HA 0.298 4.638 4.340 -0.000 0.000 0.257 207 Q C -1.085 175.032 176.000 0.196 0.000 0.942 207 Q CA -0.330 55.547 55.803 0.122 0.000 0.939 207 Q CB 1.085 29.856 28.738 0.054 0.000 1.198 207 Q HN 0.809 nan 8.270 nan 0.000 0.429 208 H N -0.408 118.636 119.070 -0.043 0.000 3.057 208 H HA 0.344 4.900 4.556 -0.000 0.000 0.308 208 H C -3.089 172.159 175.328 -0.133 0.000 1.276 208 H CA -1.856 54.139 56.048 -0.088 0.000 1.325 208 H CB 0.582 30.301 29.762 -0.071 0.000 1.963 208 H HN 0.317 nan 8.280 nan 0.000 0.524 209 P HA 0.079 nan 4.420 nan 0.000 0.272 209 P C 0.698 177.744 177.300 -0.423 0.000 1.230 209 P CA 0.377 63.117 63.100 -0.600 0.000 0.788 209 P CB 1.374 32.407 31.700 -1.112 0.000 0.949 210 G N 2.310 110.962 108.800 -0.246 0.000 2.424 210 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.214 210 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.214 210 G C 0.592 175.458 174.900 -0.058 0.000 1.202 210 G CA 0.563 45.578 45.100 -0.142 0.000 0.793 210 G HN 0.466 nan 8.290 nan 0.000 0.534 211 K N 0.296 120.692 120.400 -0.007 0.000 2.450 211 K HA 0.390 4.710 4.320 -0.000 0.000 0.248 211 K C -2.314 174.280 176.600 -0.010 0.000 1.056 211 K CA -1.766 54.532 56.287 0.018 0.000 0.974 211 K CB 0.745 33.282 32.500 0.063 0.000 1.334 211 K HN 0.005 nan 8.250 nan 0.000 0.516 212 P HA 0.053 nan 4.420 nan 0.000 0.272 212 P C -0.658 176.667 177.300 0.042 0.000 1.240 212 P CA -0.025 63.078 63.100 0.006 0.000 0.791 212 P CB 0.619 32.332 31.700 0.022 0.000 0.978 213 K N -0.409 120.011 120.400 0.033 0.000 2.400 213 K HA 0.116 4.436 4.320 -0.000 0.000 0.194 213 K C 0.522 177.223 176.600 0.168 0.000 1.033 213 K CA 0.289 56.664 56.287 0.147 0.000 1.021 213 K CB 0.122 32.674 32.500 0.086 0.000 0.808 213 K HN 0.305 nan 8.250 nan 0.000 0.505 214 S N 1.563 117.322 115.700 0.098 0.000 2.489 214 S HA 0.244 4.714 4.470 -0.000 0.000 0.277 214 S C -0.407 174.236 174.600 0.073 0.000 1.230 214 S CA -0.596 57.651 58.200 0.078 0.000 1.053 214 S CB 0.650 63.880 63.200 0.050 0.000 0.955 214 S HN 0.113 nan 8.310 nan 0.000 0.488 215 I N 2.679 123.286 120.570 0.063 0.000 2.603 215 I HA 0.463 4.633 4.170 -0.000 0.000 0.300 215 I C 0.261 176.393 176.117 0.024 0.000 1.017 215 I CA -0.335 60.990 61.300 0.042 0.000 1.098 215 I CB 1.940 39.959 38.000 0.030 0.000 1.279 215 I HN 0.579 nan 8.210 nan 0.000 0.437 216 S N 5.694 121.404 115.700 0.016 0.000 2.572 216 S HA 0.166 4.636 4.470 -0.000 0.000 0.279 216 S C 1.387 175.989 174.600 0.004 0.000 1.341 216 S CA -0.091 58.115 58.200 0.010 0.000 1.043 216 S CB 0.609 63.812 63.200 0.006 0.000 0.887 216 S HN 0.707 nan 8.310 nan 0.000 0.516 217 R N 2.534 123.037 120.500 0.004 0.000 2.105 217 R HA -0.076 4.264 4.340 -0.000 0.000 0.239 217 R C 1.446 177.744 176.300 -0.004 0.000 1.135 217 R CA 1.547 57.648 56.100 0.001 0.000 0.967 217 R CB -0.993 29.309 30.300 0.003 0.000 0.861 217 R HN 0.730 nan 8.270 nan 0.000 0.442 218 N N 0.805 119.503 118.700 -0.004 0.000 2.512 218 N HA -0.052 4.688 4.740 -0.000 0.000 0.183 218 N C 0.462 175.964 175.510 -0.013 0.000 1.073 218 N CA 0.511 53.556 53.050 -0.007 0.000 0.911 218 N CB -0.159 38.325 38.487 -0.005 0.000 0.964 218 N HN 0.104 nan 8.380 nan 0.000 0.447 219 A N 3.082 125.893 122.820 -0.014 0.000 2.587 219 A HA 0.078 4.398 4.320 -0.000 0.000 0.233 219 A C -1.839 175.727 177.584 -0.031 0.000 1.049 219 A CA -0.481 51.542 52.037 -0.023 0.000 0.754 219 A CB -0.248 18.736 19.000 -0.026 0.000 0.977 219 A HN 0.090 nan 8.150 nan 0.000 0.509 220 P HA 0.317 nan 4.420 nan 0.000 0.279 220 P C -2.836 174.432 177.300 -0.054 0.000 1.252 220 P CA -1.767 61.309 63.100 -0.040 0.000 0.811 220 P CB 0.316 31.993 31.700 -0.038 0.000 1.035 221 P HA 0.093 nan 4.420 nan 0.000 0.271 221 P C 0.793 178.046 177.300 -0.078 0.000 1.216 221 P CA 0.839 63.900 63.100 -0.065 0.000 0.771 221 P CB 0.298 31.964 31.700 -0.057 0.000 0.864 222 G N 3.316 112.054 108.800 -0.102 0.000 2.391 222 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.204 222 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.204 222 G C 1.103 175.903 174.900 -0.166 0.000 1.012 222 G CA 0.182 45.210 45.100 -0.121 0.000 0.651 222 G HN 0.610 nan 8.290 nan 0.000 0.494 223 R N 0.847 121.261 120.500 -0.144 0.000 2.316 223 R HA 0.285 4.625 4.340 -0.000 0.000 0.201 223 R C 0.941 177.145 176.300 -0.161 0.000 0.888 223 R CA 0.391 56.396 56.100 -0.158 0.000 1.041 223 R CB 0.100 30.341 30.300 -0.097 0.000 1.115 223 R HN 0.153 nan 8.270 nan 0.000 0.559 224 K N 2.376 122.702 120.400 -0.123 0.000 2.228 224 K HA 0.118 4.438 4.320 -0.000 0.000 0.284 224 K C -0.805 175.722 176.600 -0.120 0.000 1.088 224 K CA -0.149 56.081 56.287 -0.095 0.000 0.941 224 K CB 0.419 32.884 32.500 -0.059 0.000 1.158 224 K HN 0.103 nan 8.250 nan 0.000 0.438 225 V N 0.099 119.923 119.914 -0.149 0.000 3.202 225 V HA 0.841 4.961 4.120 -0.000 0.000 0.306 225 V C 0.343 176.396 176.094 -0.068 0.000 1.283 225 V CA -0.142 62.062 62.300 -0.161 0.000 1.065 225 V CB 0.910 32.505 31.823 -0.380 0.000 1.079 225 V HN 0.875 nan 8.190 nan 0.000 0.448 226 G N 0.954 109.775 108.800 0.035 0.000 2.509 226 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.259 226 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.259 226 G C -0.626 174.364 174.900 0.151 0.000 1.169 226 G CA 0.446 45.691 45.100 0.241 0.000 0.953 226 G HN 1.202 nan 8.290 nan 0.000 0.563 227 D N 1.755 122.248 120.400 0.154 0.000 2.374 227 D HA 0.403 5.043 4.640 -0.000 0.000 0.240 227 D C 0.809 177.150 176.300 0.069 0.000 1.229 227 D CA 0.140 54.197 54.000 0.095 0.000 0.895 227 D CB 0.212 41.063 40.800 0.085 0.000 1.046 227 D HN 0.492 nan 8.370 nan 0.000 0.498 228 I N 1.526 122.127 120.570 0.051 0.000 2.505 228 I HA 0.037 4.207 4.170 -0.000 0.000 0.287 228 I C 1.272 177.407 176.117 0.029 0.000 1.104 228 I CA -0.343 60.977 61.300 0.033 0.000 1.387 228 I CB 0.535 38.549 38.000 0.024 0.000 1.404 228 I HN 0.414 nan 8.210 nan 0.000 0.528 229 A N 4.636 127.471 122.820 0.025 0.000 2.714 229 A HA -0.222 4.098 4.320 -0.000 0.000 0.305 229 A C 0.963 178.560 177.584 0.023 0.000 1.520 229 A CA 0.899 52.948 52.037 0.021 0.000 0.879 229 A CB -2.144 16.866 19.000 0.015 0.000 0.976 229 A HN 0.968 nan 8.150 nan 0.000 0.487 230 S N -1.017 114.700 115.700 0.029 0.000 2.563 230 S HA 0.205 4.675 4.470 -0.000 0.000 0.294 230 S C 0.777 175.390 174.600 0.022 0.000 1.279 230 S CA 0.559 58.775 58.200 0.028 0.000 1.069 230 S CB 0.746 63.966 63.200 0.034 0.000 0.828 230 S HN 0.523 nan 8.310 nan 0.000 0.497 231 K N 2.218 122.629 120.400 0.019 0.000 2.400 231 K HA 0.098 4.418 4.320 -0.000 0.000 0.194 231 K C 0.670 177.279 176.600 0.015 0.000 1.033 231 K CA 0.402 56.698 56.287 0.015 0.000 1.021 231 K CB -0.084 32.423 32.500 0.013 0.000 0.808 231 K HN 0.893 nan 8.250 nan 0.000 0.505 232 R N -1.424 119.087 120.500 0.018 0.000 3.139 232 R HA 0.145 4.485 4.340 -0.000 0.000 0.287 232 R C -1.403 174.909 176.300 0.020 0.000 0.978 232 R CA -0.879 55.231 56.100 0.017 0.000 0.837 232 R CB 0.338 30.647 30.300 0.014 0.000 1.330 232 R HN -0.012 nan 8.270 nan 0.000 0.527 233 T N -2.167 112.398 114.554 0.019 0.000 2.816 233 T HA 0.810 5.160 4.350 -0.000 0.000 0.299 233 T C 0.525 175.235 174.700 0.018 0.000 1.230 233 T CA -0.162 61.951 62.100 0.021 0.000 1.007 233 T CB 1.434 70.317 68.868 0.024 0.000 1.289 233 T HN 1.892 nan 8.240 nan 0.000 0.508 234 G N 0.952 109.763 108.800 0.018 0.000 2.681 234 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.220 234 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.220 234 G C 0.133 175.042 174.900 0.015 0.000 1.353 234 G CA 0.132 45.241 45.100 0.015 0.000 0.872 234 G HN 0.950 nan 8.290 nan 0.000 0.557 235 R N 0.005 120.513 120.500 0.013 0.000 2.310 235 R HA 0.315 4.655 4.340 -0.000 0.000 0.199 235 R C 1.726 178.032 176.300 0.010 0.000 0.891 235 R CA 0.281 56.388 56.100 0.012 0.000 1.060 235 R CB 0.117 30.424 30.300 0.012 0.000 1.188 235 R HN 1.057 nan 8.270 nan 0.000 0.607 236 G N 1.364 110.169 108.800 0.009 0.000 2.287 236 G HA2 0.319 4.279 3.960 -0.000 0.000 0.235 236 G HA3 0.319 4.279 3.960 -0.000 0.000 0.235 236 G C 0.480 175.385 174.900 0.007 0.000 1.258 236 G CA 0.729 45.834 45.100 0.007 0.000 0.884 236 G HN 0.459 nan 8.290 nan 0.000 0.518 237 G N 0.000 108.804 108.800 0.007 0.000 5.446 237 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 237 G CA 0.000 45.104 45.100 0.006 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925