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 3cce_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRRIQGQRRG RGTSTFRAPS HRYKADLEHR KVEDGDVIAG TVVDIEHDPA DATA SEQUENCE RSAPVAAVEF EDGDRRLILA PEGVGVGDEL QVGVSAEIAP GNTLPLAEIP DATA SEQUENCE EGVPVCNVES SPGDGGKFAR ASGVNAQLLT HDRNVAVVKL PSGEMKRLDP DATA SEQUENCE QCRATIGVVA 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 0.000 174.892 174.900 -0.013 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 2 R N 0.132 120.625 120.500 -0.011 0.000 2.720 2 R HA 0.560 4.900 4.340 -0.000 0.000 0.272 2 R C 0.059 176.348 176.300 -0.019 0.000 0.991 2 R CA -0.942 55.152 56.100 -0.009 0.000 1.010 2 R CB 1.285 31.587 30.300 0.002 0.000 1.141 2 R HN 0.372 nan 8.270 nan 0.000 0.494 3 R N 2.492 122.980 120.500 -0.021 0.000 2.570 3 R HA 0.066 4.406 4.340 -0.000 0.000 0.277 3 R C 0.706 176.990 176.300 -0.026 0.000 1.039 3 R CA 0.054 56.133 56.100 -0.034 0.000 1.065 3 R CB -0.188 30.090 30.300 -0.036 0.000 0.964 3 R HN 0.609 nan 8.270 nan 0.000 0.428 4 I N -0.928 119.616 120.570 -0.043 0.000 3.079 4 I HA -0.029 4.141 4.170 -0.000 0.000 0.295 4 I C 1.664 177.778 176.117 -0.005 0.000 1.094 4 I CA -0.521 60.772 61.300 -0.012 0.000 1.295 4 I CB 0.527 38.497 38.000 -0.049 0.000 1.443 4 I HN 0.599 nan 8.210 nan 0.000 0.607 5 Q N 2.310 122.135 119.800 0.041 0.000 2.112 5 Q HA -0.169 4.171 4.340 -0.000 0.000 0.206 5 Q C 1.933 177.901 176.000 -0.053 0.000 0.987 5 Q CA 2.479 58.307 55.803 0.041 0.000 0.858 5 Q CB -0.522 28.275 28.738 0.098 0.000 0.905 5 Q HN 1.050 nan 8.270 nan 0.000 0.420 6 G N -0.041 108.732 108.800 -0.045 0.000 2.462 6 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.220 6 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.220 6 G C 1.121 175.930 174.900 -0.152 0.000 1.121 6 G CA 0.811 45.857 45.100 -0.091 0.000 0.758 6 G HN 0.454 nan 8.290 nan 0.000 0.559 7 Q N -0.719 118.999 119.800 -0.137 0.000 2.269 7 Q HA 0.087 4.427 4.340 -0.000 0.000 0.201 7 Q C 2.764 178.647 176.000 -0.195 0.000 0.946 7 Q CA 0.300 56.020 55.803 -0.139 0.000 0.877 7 Q CB 0.064 28.745 28.738 -0.094 0.000 0.963 7 Q HN 0.210 nan 8.270 nan 0.000 0.472 8 R N 0.724 121.077 120.500 -0.245 0.000 2.092 8 R HA -0.015 4.325 4.340 -0.000 0.000 0.231 8 R C 2.028 177.910 176.300 -0.697 0.000 1.119 8 R CA 1.065 56.978 56.100 -0.311 0.000 0.970 8 R CB -0.156 30.056 30.300 -0.147 0.000 0.864 8 R HN 0.136 nan 8.270 nan 0.000 0.440 9 R N -0.800 119.091 120.500 -1.015 0.000 2.122 9 R HA -0.160 4.180 4.340 -0.000 0.000 0.236 9 R C 2.260 178.289 176.300 -0.451 0.000 1.129 9 R CA 1.835 57.295 56.100 -1.066 0.000 0.925 9 R CB -1.039 28.935 30.300 -0.543 0.000 0.850 9 R HN 0.433 nan 8.270 nan 0.000 0.431 10 G N 0.836 109.475 108.800 -0.269 0.000 2.507 10 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.221 10 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.221 10 G C 1.306 176.146 174.900 -0.102 0.000 1.119 10 G CA 0.888 45.904 45.100 -0.140 0.000 0.751 10 G HN 0.352 nan 8.290 nan 0.000 0.574 11 R N 0.020 120.448 120.500 -0.121 0.000 2.200 11 R HA 0.043 4.383 4.340 -0.000 0.000 0.234 11 R C 1.884 178.180 176.300 -0.007 0.000 1.127 11 R CA 0.517 56.585 56.100 -0.053 0.000 0.989 11 R CB -0.336 29.939 30.300 -0.042 0.000 0.869 11 R HN 0.444 nan 8.270 nan 0.000 0.459 12 G N 1.858 110.660 108.800 0.003 0.000 2.246 12 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.273 12 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.273 12 G C 0.253 175.223 174.900 0.116 0.000 1.055 12 G CA 0.500 45.641 45.100 0.068 0.000 0.851 12 G HN 0.464 nan 8.290 nan 0.000 0.500 13 T N -2.742 111.930 114.554 0.197 0.000 2.788 13 T HA 0.606 4.956 4.350 -0.000 0.000 0.287 13 T C 1.620 176.408 174.700 0.146 0.000 1.007 13 T CA 0.660 62.863 62.100 0.171 0.000 1.005 13 T CB 1.655 70.641 68.868 0.197 0.000 1.012 13 T HN 0.680 nan 8.240 nan 0.000 0.530 14 S N 0.526 116.264 115.700 0.063 0.000 2.372 14 S HA -0.198 4.272 4.470 -0.000 0.000 0.227 14 S C 2.109 176.693 174.600 -0.027 0.000 1.044 14 S CA 2.258 60.468 58.200 0.017 0.000 1.050 14 S CB -1.407 61.788 63.200 -0.008 0.000 0.901 14 S HN 0.858 nan 8.310 nan 0.000 0.447 15 T N 0.700 115.190 114.554 -0.107 0.000 2.778 15 T HA -0.105 4.245 4.350 -0.000 0.000 0.269 15 T C 1.173 175.611 174.700 -0.436 0.000 1.050 15 T CA 1.771 63.675 62.100 -0.326 0.000 1.137 15 T CB -0.420 68.121 68.868 -0.546 0.000 0.860 15 T HN 0.547 nan 8.240 nan 0.000 0.468 16 F N 0.015 119.976 119.950 0.018 0.000 2.714 16 F HA 0.328 4.855 4.527 -0.000 0.000 0.294 16 F C 1.461 177.273 175.800 0.021 0.000 1.120 16 F CA -0.459 57.554 58.000 0.022 0.000 1.398 16 F CB 0.064 39.075 39.000 0.019 0.000 1.120 16 F HN -0.180 nan 8.300 nan 0.000 0.589 17 R N 1.145 121.735 120.500 0.151 0.000 2.679 17 R HA 0.487 4.827 4.340 -0.000 0.000 0.269 17 R C -0.002 176.327 176.300 0.048 0.000 1.076 17 R CA -0.098 56.057 56.100 0.092 0.000 1.160 17 R CB 0.524 30.862 30.300 0.064 0.000 1.054 17 R HN 0.117 nan 8.270 nan 0.000 0.507 18 A N 3.344 126.182 122.820 0.030 0.000 2.302 18 A HA 0.355 4.675 4.320 -0.000 0.000 0.285 18 A C -2.009 175.478 177.584 -0.163 0.000 1.105 18 A CA -1.505 50.519 52.037 -0.022 0.000 0.816 18 A CB 0.463 19.499 19.000 0.060 0.000 1.067 18 A HN 0.607 nan 8.150 nan 0.000 0.489 19 P HA 0.083 nan 4.420 nan 0.000 0.225 19 P C 0.456 177.255 177.300 -0.834 0.000 1.768 19 P CA 0.104 62.952 63.100 -0.420 0.000 0.943 19 P CB -0.042 31.431 31.700 -0.378 0.000 1.936 20 S N 1.163 116.520 115.700 -0.571 0.000 2.387 20 S HA -0.195 4.275 4.470 -0.000 0.000 0.230 20 S C 1.761 176.193 174.600 -0.279 0.000 1.035 20 S CA 1.495 59.407 58.200 -0.479 0.000 1.014 20 S CB -1.069 62.065 63.200 -0.109 0.000 0.836 20 S HN 0.641 nan 8.310 nan 0.000 0.466 21 H N 0.602 119.553 119.070 -0.198 0.000 2.567 21 H HA 0.160 4.716 4.556 -0.000 0.000 0.276 21 H C 1.292 176.572 175.328 -0.080 0.000 1.016 21 H CA 0.661 56.650 56.048 -0.098 0.000 1.186 21 H CB -0.227 29.493 29.762 -0.071 0.000 1.351 21 H HN 0.346 nan 8.280 nan 0.000 0.605 22 R N -0.248 119.898 120.500 -0.590 0.000 2.437 22 R HA 0.173 4.513 4.340 -0.000 0.000 0.257 22 R C -0.295 175.981 176.300 -0.039 0.000 0.927 22 R CA -0.254 55.627 56.100 -0.364 0.000 1.078 22 R CB 0.618 30.640 30.300 -0.465 0.000 1.161 22 R HN 0.295 nan 8.270 nan 0.000 0.529 23 Y N 1.016 121.250 120.300 -0.111 0.000 2.304 23 Y HA 0.095 4.645 4.550 -0.000 0.000 0.327 23 Y C 1.487 177.357 175.900 -0.049 0.000 1.209 23 Y CA -0.628 57.428 58.100 -0.072 0.000 1.299 23 Y CB 1.391 39.817 38.460 -0.057 0.000 1.249 23 Y HN -0.176 nan 8.280 nan 0.000 0.519 24 K N 2.168 122.633 120.400 0.108 0.000 1.992 24 K HA 0.217 4.537 4.320 -0.000 0.000 0.210 24 K C -0.096 176.525 176.600 0.035 0.000 1.036 24 K CA 0.857 57.170 56.287 0.044 0.000 0.946 24 K CB 0.053 32.555 32.500 0.002 0.000 0.742 24 K HN 0.632 nan 8.250 nan 0.000 0.442 25 A N 1.470 124.292 122.820 0.003 0.000 2.549 25 A HA 0.228 4.548 4.320 -0.000 0.000 0.297 25 A C -1.885 175.684 177.584 -0.025 0.000 1.061 25 A CA -0.772 51.266 52.037 0.001 0.000 0.690 25 A CB 1.464 20.466 19.000 0.002 0.000 1.287 25 A HN 0.328 nan 8.150 nan 0.000 0.402 26 D N 2.063 122.455 120.400 -0.013 0.000 2.359 26 D HA 0.312 4.951 4.640 -0.000 0.000 0.250 26 D C -0.286 175.988 176.300 -0.043 0.000 1.264 26 D CA -0.076 53.905 54.000 -0.032 0.000 0.911 26 D CB -0.144 40.647 40.800 -0.015 0.000 1.056 26 D HN 0.399 nan 8.370 nan 0.000 0.499 27 L N 3.719 124.902 121.223 -0.067 0.000 2.574 27 L HA 0.169 4.509 4.340 -0.000 0.000 0.281 27 L C 0.555 177.362 176.870 -0.106 0.000 1.212 27 L CA 0.294 55.091 54.840 -0.072 0.000 1.082 27 L CB -0.551 41.458 42.059 -0.084 0.000 1.362 27 L HN 0.443 nan 8.230 nan 0.000 0.451 28 E N 0.975 121.129 120.200 -0.077 0.000 2.207 28 E HA 0.342 4.692 4.350 -0.000 0.000 0.270 28 E C -0.551 176.024 176.600 -0.041 0.000 0.927 28 E CA -1.089 55.249 56.400 -0.103 0.000 0.799 28 E CB 1.653 31.318 29.700 -0.058 0.000 1.172 28 E HN 0.338 nan 8.360 nan 0.000 0.404 29 H N 1.889 120.949 119.070 -0.018 0.000 2.928 29 H HA 0.008 4.564 4.556 -0.000 0.000 0.338 29 H C 0.328 175.631 175.328 -0.041 0.000 1.047 29 H CA 0.496 56.535 56.048 -0.016 0.000 1.435 29 H CB 0.383 30.133 29.762 -0.019 0.000 1.428 29 H HN 0.324 nan 8.280 nan 0.000 0.590 30 R N 2.479 123.024 120.500 0.075 0.000 2.641 30 R HA 0.091 4.431 4.340 -0.000 0.000 0.269 30 R C -0.435 175.814 176.300 -0.085 0.000 1.074 30 R CA -0.352 55.699 56.100 -0.082 0.000 1.133 30 R CB 0.503 30.625 30.300 -0.297 0.000 1.029 30 R HN 0.558 nan 8.270 nan 0.000 0.488 31 K N 2.002 122.341 120.400 -0.102 0.000 2.143 31 K HA 0.383 4.703 4.320 -0.000 0.000 0.272 31 K C -1.080 175.458 176.600 -0.103 0.000 1.001 31 K CA -0.686 55.554 56.287 -0.079 0.000 0.915 31 K CB 2.032 34.499 32.500 -0.056 0.000 1.047 31 K HN 0.242 nan 8.250 nan 0.000 0.458 32 V N 2.715 122.582 119.914 -0.079 0.000 2.760 32 V HA 0.065 4.185 4.120 -0.000 0.000 0.309 32 V C 0.207 176.272 176.094 -0.048 0.000 1.077 32 V CA -0.783 61.473 62.300 -0.073 0.000 0.910 32 V CB 1.829 33.606 31.823 -0.076 0.000 1.008 32 V HN 0.758 nan 8.190 nan 0.000 0.424 33 E N 1.842 122.018 120.200 -0.040 0.000 2.031 33 E HA 0.055 4.405 4.350 -0.000 0.000 0.193 33 E C 0.274 176.859 176.600 -0.024 0.000 0.994 33 E CA 1.541 57.924 56.400 -0.028 0.000 0.800 33 E CB 0.105 29.791 29.700 -0.024 0.000 0.752 33 E HN 0.848 nan 8.360 nan 0.000 0.447 34 D N -5.330 115.056 120.400 -0.024 0.000 2.995 34 D HA 0.336 4.976 4.640 -0.000 0.000 0.303 34 D C 0.067 176.357 176.300 -0.016 0.000 1.226 34 D CA 0.480 54.468 54.000 -0.019 0.000 0.727 34 D CB -0.053 40.739 40.800 -0.014 0.000 1.263 34 D HN 0.189 nan 8.370 nan 0.000 0.442 35 G N 0.888 109.681 108.800 -0.012 0.000 2.234 35 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.260 35 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.260 35 G C 0.874 175.770 174.900 -0.007 0.000 0.987 35 G CA 1.590 46.685 45.100 -0.008 0.000 0.625 35 G HN 1.451 nan 8.290 nan 0.000 0.532 36 D N -1.853 118.539 120.400 -0.013 0.000 3.164 36 D HA -0.298 4.342 4.640 -0.000 0.000 0.194 36 D C 1.229 177.527 176.300 -0.003 0.000 1.437 36 D CA 3.123 57.117 54.000 -0.010 0.000 2.125 36 D CB -1.862 38.936 40.800 -0.003 0.000 1.321 36 D HN 1.922 nan 8.370 nan 0.000 0.465 37 V N -0.622 119.293 119.914 0.002 0.000 3.167 37 V HA 0.117 4.237 4.120 -0.000 0.000 0.220 37 V C 0.333 176.438 176.094 0.018 0.000 1.002 37 V CA 0.730 63.036 62.300 0.011 0.000 1.166 37 V CB -1.182 30.646 31.823 0.009 0.000 0.923 37 V HN 0.382 nan 8.190 nan 0.000 0.514 38 I N 2.626 123.218 120.570 0.036 0.000 2.627 38 I HA 0.841 5.011 4.170 -0.000 0.000 0.288 38 I C -0.118 176.090 176.117 0.152 0.000 1.202 38 I CA -0.124 61.219 61.300 0.071 0.000 1.050 38 I CB 1.712 39.705 38.000 -0.012 0.000 1.264 38 I HN 0.714 nan 8.210 nan 0.000 0.429 39 A N 4.179 127.133 122.820 0.224 0.000 2.572 39 A HA 1.007 5.327 4.320 -0.000 0.000 0.295 39 A C -0.693 176.999 177.584 0.181 0.000 1.072 39 A CA -0.333 51.821 52.037 0.195 0.000 0.691 39 A CB 2.203 21.255 19.000 0.085 0.000 1.291 39 A HN 0.862 nan 8.150 nan 0.000 0.404 40 G N -0.432 108.335 108.800 -0.055 0.000 2.690 40 G HA2 0.611 4.571 3.960 -0.000 0.000 0.293 40 G HA3 0.611 4.571 3.960 -0.000 0.000 0.293 40 G C -1.057 173.691 174.900 -0.253 0.000 1.399 40 G CA -0.376 44.520 45.100 -0.340 0.000 0.890 40 G HN 0.755 nan 8.290 nan 0.000 0.485 41 T N 0.737 115.160 114.554 -0.218 0.000 2.794 41 T HA 0.410 4.760 4.350 -0.000 0.000 0.280 41 T C 0.299 174.905 174.700 -0.155 0.000 0.987 41 T CA -0.312 61.703 62.100 -0.142 0.000 0.993 41 T CB 1.710 70.526 68.868 -0.087 0.000 0.939 41 T HN 0.385 nan 8.240 nan 0.000 0.449 42 V N 4.836 124.679 119.914 -0.119 0.000 2.425 42 V HA 0.006 4.126 4.120 -0.000 0.000 0.276 42 V C 1.321 177.371 176.094 -0.073 0.000 1.017 42 V CA 0.314 62.555 62.300 -0.098 0.000 1.062 42 V CB 0.432 32.215 31.823 -0.067 0.000 0.997 42 V HN 0.855 nan 8.190 nan 0.000 0.476 43 V N 3.127 122.998 119.914 -0.072 0.000 2.992 43 V HA 0.153 4.273 4.120 -0.000 0.000 0.250 43 V C 0.556 176.629 176.094 -0.034 0.000 1.090 43 V CA 1.139 63.409 62.300 -0.050 0.000 1.101 43 V CB -0.054 31.740 31.823 -0.048 0.000 0.743 43 V HN 0.975 nan 8.190 nan 0.000 0.468 44 D N -1.787 118.593 120.400 -0.033 0.000 2.671 44 D HA 0.370 5.010 4.640 -0.000 0.000 0.273 44 D C -1.893 174.395 176.300 -0.019 0.000 1.264 44 D CA -0.397 53.590 54.000 -0.021 0.000 0.788 44 D CB 2.055 42.847 40.800 -0.014 0.000 1.324 44 D HN -0.174 nan 8.370 nan 0.000 0.424 45 I N 1.863 122.427 120.570 -0.010 0.000 2.466 45 I HA 0.374 4.544 4.170 -0.000 0.000 0.289 45 I C 0.140 176.262 176.117 0.008 0.000 1.026 45 I CA -0.414 60.883 61.300 -0.004 0.000 1.078 45 I CB 1.437 39.435 38.000 -0.003 0.000 1.249 45 I HN 0.353 nan 8.210 nan 0.000 0.429 46 E N 2.910 123.116 120.200 0.011 0.000 2.355 46 E HA 0.381 4.731 4.350 -0.000 0.000 0.261 46 E C -1.220 175.411 176.600 0.052 0.000 0.943 46 E CA -0.927 55.492 56.400 0.031 0.000 0.806 46 E CB 2.498 32.209 29.700 0.017 0.000 1.286 46 E HN 0.508 nan 8.360 nan 0.000 0.424 47 H N 0.639 119.698 119.070 -0.019 0.000 2.517 47 H HA 0.168 4.724 4.556 -0.000 0.000 0.317 47 H C -1.221 174.091 175.328 -0.027 0.000 1.080 47 H CA -0.501 55.533 56.048 -0.023 0.000 1.301 47 H CB 0.854 30.604 29.762 -0.020 0.000 1.425 47 H HN 0.199 nan 8.280 nan 0.000 0.471 48 D N 5.734 125.782 120.400 -0.586 0.000 2.347 48 D HA 0.170 4.810 4.640 -0.000 0.000 0.235 48 D C -1.853 174.029 176.300 -0.696 0.000 1.149 48 D CA -2.613 51.100 54.000 -0.479 0.000 0.850 48 D CB 1.750 42.367 40.800 -0.305 0.000 1.061 48 D HN 0.424 nan 8.370 nan 0.000 0.487 49 P HA -0.020 nan 4.420 nan 0.000 0.221 49 P C 0.721 177.900 177.300 -0.201 0.000 1.150 49 P CA 0.769 63.769 63.100 -0.167 0.000 0.800 49 P CB 0.314 32.066 31.700 0.087 0.000 0.787 50 A N -0.337 122.163 122.820 -0.534 0.000 2.123 50 A HA -0.010 4.310 4.320 -0.000 0.000 0.214 50 A C 1.812 179.167 177.584 -0.382 0.000 1.152 50 A CA 0.827 52.373 52.037 -0.818 0.000 0.728 50 A CB -0.441 17.696 19.000 -1.438 0.000 0.814 50 A HN 0.139 nan 8.150 nan 0.000 0.464 51 R N -1.525 118.800 120.500 -0.292 0.000 2.531 51 R HA 0.250 4.590 4.340 -0.000 0.000 0.316 51 R C 0.067 176.297 176.300 -0.117 0.000 0.955 51 R CA 0.483 56.476 56.100 -0.179 0.000 1.120 51 R CB 0.303 30.501 30.300 -0.171 0.000 1.361 51 R HN 0.207 nan 8.270 nan 0.000 0.534 52 S N 0.618 116.242 115.700 -0.128 0.000 3.559 52 S HA -0.198 4.272 4.470 -0.000 0.000 0.369 52 S C -0.224 174.380 174.600 0.007 0.000 0.987 52 S CA 0.780 58.987 58.200 0.013 0.000 1.187 52 S CB -1.095 62.145 63.200 0.066 0.000 0.914 52 S HN 0.671 nan 8.310 nan 0.000 0.480 53 A N 0.633 123.403 122.820 -0.084 0.000 2.606 53 A HA 0.838 5.158 4.320 -0.000 0.000 0.293 53 A C -3.035 174.514 177.584 -0.058 0.000 1.082 53 A CA -1.629 50.387 52.037 -0.036 0.000 0.685 53 A CB 1.362 20.333 19.000 -0.048 0.000 1.284 53 A HN 0.114 nan 8.150 nan 0.000 0.408 54 P HA 0.331 nan 4.420 nan 0.000 0.276 54 P C -0.705 176.575 177.300 -0.033 0.000 1.235 54 P CA 0.126 63.222 63.100 -0.006 0.000 0.772 54 P CB 1.429 33.135 31.700 0.011 0.000 0.871 55 V N 3.279 123.170 119.914 -0.038 0.000 2.588 55 V HA 0.641 4.761 4.120 -0.000 0.000 0.304 55 V C -0.491 175.589 176.094 -0.023 0.000 1.042 55 V CA -0.898 61.378 62.300 -0.040 0.000 0.877 55 V CB 1.626 33.411 31.823 -0.064 0.000 0.996 55 V HN 0.726 nan 8.190 nan 0.000 0.425 56 A N 5.801 128.611 122.820 -0.018 0.000 2.289 56 A HA 0.844 5.164 4.320 -0.000 0.000 0.298 56 A C 0.362 177.932 177.584 -0.024 0.000 1.208 56 A CA 0.108 52.133 52.037 -0.019 0.000 0.845 56 A CB 0.860 19.848 19.000 -0.021 0.000 1.125 56 A HN 1.772 nan 8.150 nan 0.000 0.517 57 A N 2.876 125.678 122.820 -0.029 0.000 2.309 57 A HA 0.571 4.891 4.320 -0.000 0.000 0.290 57 A C -0.139 177.401 177.584 -0.073 0.000 1.206 57 A CA -0.217 51.799 52.037 -0.034 0.000 0.850 57 A CB 0.038 19.023 19.000 -0.024 0.000 1.118 57 A HN 0.932 nan 8.150 nan 0.000 0.523 58 V N 2.283 122.133 119.914 -0.107 0.000 2.864 58 V HA 0.497 4.617 4.120 -0.000 0.000 0.314 58 V C -0.034 175.898 176.094 -0.270 0.000 1.073 58 V CA -0.627 61.525 62.300 -0.247 0.000 0.956 58 V CB 1.977 33.552 31.823 -0.414 0.000 1.023 58 V HN 0.965 nan 8.190 nan 0.000 0.435 59 E N 2.216 122.220 120.200 -0.327 0.000 2.235 59 E HA 0.468 4.818 4.350 -0.000 0.000 0.252 59 E C -1.388 175.056 176.600 -0.260 0.000 0.886 59 E CA -0.454 55.827 56.400 -0.197 0.000 0.767 59 E CB 0.930 30.578 29.700 -0.088 0.000 1.205 59 E HN 0.485 nan 8.360 nan 0.000 0.421 60 F N 1.890 121.843 119.950 0.005 0.000 2.403 60 F HA 0.124 4.651 4.527 -0.000 0.000 0.320 60 F C 1.839 177.641 175.800 0.003 0.000 1.176 60 F CA -0.034 57.969 58.000 0.004 0.000 1.206 60 F CB 0.638 39.641 39.000 0.005 0.000 1.235 60 F HN 0.588 nan 8.300 nan 0.000 0.565 61 E N 0.415 120.747 120.200 0.219 0.000 2.097 61 E HA -0.235 4.115 4.350 -0.000 0.000 0.196 61 E C 1.179 177.835 176.600 0.094 0.000 1.000 61 E CA 1.559 58.029 56.400 0.116 0.000 0.804 61 E CB -0.255 29.503 29.700 0.097 0.000 0.740 61 E HN 0.603 nan 8.360 nan 0.000 0.454 62 D N -0.452 120.013 120.400 0.109 0.000 2.346 62 D HA -0.007 4.633 4.640 -0.000 0.000 0.248 62 D C 0.882 177.225 176.300 0.072 0.000 1.173 62 D CA 0.684 54.725 54.000 0.068 0.000 0.878 62 D CB 0.013 40.838 40.800 0.041 0.000 0.919 62 D HN 0.251 nan 8.370 nan 0.000 0.513 63 G N 1.313 110.165 108.800 0.086 0.000 2.198 63 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 63 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 63 G C -0.336 174.617 174.900 0.088 0.000 1.025 63 G CA 0.268 45.410 45.100 0.070 0.000 0.769 63 G HN 0.568 nan 8.290 nan 0.000 0.507 64 D N -0.615 119.873 120.400 0.148 0.000 2.274 64 D HA 0.566 5.206 4.640 -0.000 0.000 0.239 64 D C 0.512 176.943 176.300 0.219 0.000 1.104 64 D CA -0.696 53.408 54.000 0.173 0.000 0.840 64 D CB 0.495 41.399 40.800 0.173 0.000 1.100 64 D HN 0.297 nan 8.370 nan 0.000 0.477 65 R N 3.148 123.726 120.500 0.130 0.000 2.265 65 R HA 0.616 4.956 4.340 -0.000 0.000 0.328 65 R C -1.060 175.301 176.300 0.101 0.000 0.969 65 R CA -0.390 55.765 56.100 0.091 0.000 0.832 65 R CB 0.482 30.809 30.300 0.045 0.000 1.139 65 R HN 0.473 nan 8.270 nan 0.000 0.457 66 R N 3.264 123.834 120.500 0.117 0.000 2.680 66 R HA 0.408 4.748 4.340 -0.000 0.000 0.269 66 R C -0.967 175.381 176.300 0.080 0.000 1.026 66 R CA -0.843 55.322 56.100 0.108 0.000 0.889 66 R CB 1.634 32.026 30.300 0.152 0.000 1.241 66 R HN 0.424 nan 8.270 nan 0.000 0.463 67 L N 2.864 124.117 121.223 0.050 0.000 2.397 67 L HA 0.444 4.784 4.340 -0.000 0.000 0.271 67 L C -0.065 176.827 176.870 0.037 0.000 1.148 67 L CA -0.071 54.784 54.840 0.025 0.000 0.825 67 L CB 0.620 42.681 42.059 0.002 0.000 1.117 67 L HN 0.442 nan 8.230 nan 0.000 0.456 68 I N 2.939 123.523 120.570 0.025 0.000 2.689 68 I HA 0.168 4.338 4.170 -0.000 0.000 0.299 68 I C -0.388 175.733 176.117 0.006 0.000 1.059 68 I CA -0.892 60.431 61.300 0.038 0.000 1.055 68 I CB 2.523 40.566 38.000 0.071 0.000 1.243 68 I HN 0.350 nan 8.210 nan 0.000 0.425 69 L N 6.347 127.568 121.223 -0.002 0.000 2.574 69 L HA 0.232 4.572 4.340 -0.000 0.000 0.281 69 L C 0.427 177.298 176.870 0.002 0.000 1.212 69 L CA 0.213 55.039 54.840 -0.023 0.000 1.082 69 L CB -0.615 41.414 42.059 -0.049 0.000 1.362 69 L HN 0.652 nan 8.230 nan 0.000 0.451 70 A N 7.797 130.614 122.820 -0.005 0.000 2.492 70 A HA 0.485 4.805 4.320 -0.000 0.000 0.254 70 A C -2.150 175.437 177.584 0.004 0.000 1.091 70 A CA -0.737 51.302 52.037 0.002 0.000 0.768 70 A CB -0.331 18.665 19.000 -0.006 0.000 1.028 70 A HN 0.598 nan 8.150 nan 0.000 0.498 71 P HA 0.281 nan 4.420 nan 0.000 0.297 71 P C -0.223 177.082 177.300 0.008 0.000 1.307 71 P CA -0.720 62.388 63.100 0.014 0.000 0.773 71 P CB 0.526 32.240 31.700 0.023 0.000 1.265 72 E N -0.205 120.000 120.200 0.007 0.000 2.343 72 E HA 0.366 4.716 4.350 -0.000 0.000 0.269 72 E C 0.206 176.808 176.600 0.003 0.000 1.047 72 E CA -0.097 56.305 56.400 0.004 0.000 0.874 72 E CB -0.255 29.446 29.700 0.003 0.000 1.033 72 E HN 0.689 nan 8.360 nan 0.000 0.409 73 G N 2.414 111.214 108.800 0.000 0.000 2.256 73 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.272 73 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.272 73 G C -0.456 174.442 174.900 -0.002 0.000 1.076 73 G CA 0.155 45.254 45.100 -0.001 0.000 0.882 73 G HN 0.390 nan 8.290 nan 0.000 0.497 74 V N 0.418 120.330 119.914 -0.004 0.000 2.350 74 V HA 0.791 4.911 4.120 -0.000 0.000 0.285 74 V C 0.932 177.020 176.094 -0.011 0.000 1.014 74 V CA 0.096 62.392 62.300 -0.007 0.000 0.831 74 V CB 1.423 33.242 31.823 -0.006 0.000 1.000 74 V HN 0.816 nan 8.190 nan 0.000 0.433 75 G N 3.257 112.049 108.800 -0.013 0.000 2.509 75 G HA2 0.605 4.565 3.960 -0.000 0.000 0.328 75 G HA3 0.605 4.565 3.960 -0.000 0.000 0.328 75 G C -0.564 174.323 174.900 -0.021 0.000 1.194 75 G CA -0.711 44.380 45.100 -0.015 0.000 0.967 75 G HN 0.482 nan 8.290 nan 0.000 0.488 76 V N 0.630 120.532 119.914 -0.021 0.000 2.655 76 V HA 0.446 4.566 4.120 -0.000 0.000 0.300 76 V C 1.611 177.690 176.094 -0.026 0.000 1.044 76 V CA 1.821 64.105 62.300 -0.026 0.000 1.095 76 V CB 0.524 32.334 31.823 -0.022 0.000 0.952 76 V HN 1.814 nan 8.190 nan 0.000 0.485 77 G N 3.872 112.652 108.800 -0.033 0.000 2.308 77 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.221 77 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.221 77 G C -0.051 174.829 174.900 -0.033 0.000 1.032 77 G CA -0.003 45.079 45.100 -0.030 0.000 0.623 77 G HN 0.705 nan 8.290 nan 0.000 0.506 78 D N 1.539 121.920 120.400 -0.032 0.000 2.525 78 D HA 0.410 5.050 4.640 -0.000 0.000 0.235 78 D C 0.464 176.739 176.300 -0.041 0.000 1.137 78 D CA 0.616 54.598 54.000 -0.030 0.000 0.868 78 D CB 0.739 41.524 40.800 -0.025 0.000 1.180 78 D HN 0.533 nan 8.370 nan 0.000 0.465 79 E N 2.148 122.329 120.200 -0.031 0.000 2.134 79 E HA 0.341 4.691 4.350 -0.000 0.000 0.278 79 E C -0.889 175.698 176.600 -0.021 0.000 0.959 79 E CA -0.604 55.775 56.400 -0.034 0.000 0.783 79 E CB 0.579 30.267 29.700 -0.019 0.000 1.095 79 E HN 0.348 nan 8.360 nan 0.000 0.399 80 L N 3.431 124.636 121.223 -0.031 0.000 2.334 80 L HA 0.449 4.789 4.340 -0.000 0.000 0.272 80 L C -0.093 176.812 176.870 0.058 0.000 1.020 80 L CA -0.828 54.016 54.840 0.008 0.000 0.812 80 L CB 1.774 43.833 42.059 0.000 0.000 1.264 80 L HN 0.541 nan 8.230 nan 0.000 0.439 81 Q N 1.268 121.113 119.800 0.075 0.000 2.394 81 Q HA 0.683 5.023 4.340 -0.000 0.000 0.273 81 Q C -1.495 174.558 176.000 0.090 0.000 1.089 81 Q CA -0.755 55.103 55.803 0.092 0.000 0.812 81 Q CB 3.434 32.203 28.738 0.051 0.000 1.353 81 Q HN 0.316 nan 8.270 nan 0.000 0.438 82 V N 1.179 121.143 119.914 0.083 0.000 2.532 82 V HA 0.890 5.010 4.120 -0.000 0.000 0.294 82 V C -0.097 175.985 176.094 -0.019 0.000 1.036 82 V CA -0.338 61.974 62.300 0.021 0.000 0.876 82 V CB 1.352 33.186 31.823 0.017 0.000 1.012 82 V HN 0.950 nan 8.190 nan 0.000 0.432 83 G N 2.571 111.352 108.800 -0.033 0.000 2.337 83 G HA2 0.315 4.275 3.960 -0.000 0.000 0.298 83 G HA3 0.315 4.275 3.960 -0.000 0.000 0.298 83 G C 0.036 174.921 174.900 -0.025 0.000 1.335 83 G CA 0.056 45.136 45.100 -0.034 0.000 0.875 83 G HN 0.398 nan 8.290 nan 0.000 0.579 84 V N 0.347 120.250 119.914 -0.019 0.000 2.407 84 V HA -0.082 4.038 4.120 -0.000 0.000 0.248 84 V C 2.597 178.690 176.094 -0.003 0.000 1.055 84 V CA 2.672 64.966 62.300 -0.010 0.000 1.049 84 V CB -0.388 31.430 31.823 -0.007 0.000 0.662 84 V HN 0.664 nan 8.190 nan 0.000 0.455 85 S N -0.165 115.534 115.700 -0.002 0.000 2.575 85 S HA 0.390 4.860 4.470 -0.000 0.000 0.215 85 S C 1.031 175.634 174.600 0.004 0.000 0.966 85 S CA 0.272 58.474 58.200 0.002 0.000 0.911 85 S CB -0.167 63.034 63.200 0.003 0.000 0.780 85 S HN 0.560 nan 8.310 nan 0.000 0.514 86 A N 2.493 125.315 122.820 0.003 0.000 2.566 86 A HA 0.058 4.378 4.320 -0.000 0.000 0.245 86 A C 0.491 178.080 177.584 0.008 0.000 1.056 86 A CA -0.039 52.003 52.037 0.008 0.000 0.757 86 A CB -0.136 18.867 19.000 0.006 0.000 0.979 86 A HN 0.506 nan 8.150 nan 0.000 0.508 87 E N 2.138 122.344 120.200 0.011 0.000 2.502 87 E HA 0.000 4.350 4.350 -0.000 0.000 0.261 87 E C -0.420 176.184 176.600 0.008 0.000 0.974 87 E CA 0.006 56.411 56.400 0.008 0.000 0.936 87 E CB 0.193 29.898 29.700 0.009 0.000 0.926 87 E HN 0.564 nan 8.360 nan 0.000 0.459 88 I N 4.434 125.007 120.570 0.006 0.000 2.382 88 I HA 0.092 4.262 4.170 -0.000 0.000 0.297 88 I C 0.260 176.381 176.117 0.007 0.000 1.172 88 I CA 0.012 61.316 61.300 0.006 0.000 1.825 88 I CB -0.616 37.386 38.000 0.002 0.000 1.509 88 I HN 0.361 nan 8.210 nan 0.000 0.842 89 A N 6.250 129.076 122.820 0.010 0.000 2.479 89 A HA 0.846 5.166 4.320 -0.000 0.000 0.296 89 A C -2.744 174.848 177.584 0.014 0.000 1.121 89 A CA -1.789 50.254 52.037 0.010 0.000 0.743 89 A CB 1.162 20.167 19.000 0.008 0.000 1.323 89 A HN 0.153 nan 8.150 nan 0.000 0.415 90 P HA 0.360 nan 4.420 nan 0.000 0.268 90 P C 0.965 178.276 177.300 0.019 0.000 1.204 90 P CA 1.923 65.033 63.100 0.016 0.000 0.768 90 P CB 0.845 32.553 31.700 0.012 0.000 0.842 91 G N 1.774 110.590 108.800 0.027 0.000 2.258 91 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.233 91 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.233 91 G C 0.418 175.344 174.900 0.044 0.000 1.006 91 G CA -0.320 44.800 45.100 0.033 0.000 0.620 91 G HN 0.529 nan 8.290 nan 0.000 0.511 92 N N 0.836 119.558 118.700 0.035 0.000 2.467 92 N HA 0.597 5.337 4.740 -0.000 0.000 0.262 92 N C -0.287 175.236 175.510 0.022 0.000 1.234 92 N CA 0.698 53.768 53.050 0.034 0.000 0.952 92 N CB 0.988 39.488 38.487 0.023 0.000 1.158 92 N HN 0.165 nan 8.380 nan 0.000 0.463 93 T N 1.543 116.094 114.554 -0.004 0.000 2.906 93 T HA 0.598 4.948 4.350 -0.000 0.000 0.302 93 T C -0.688 173.949 174.700 -0.105 0.000 1.002 93 T CA -0.634 61.414 62.100 -0.086 0.000 0.988 93 T CB -0.001 68.754 68.868 -0.189 0.000 0.972 93 T HN 0.373 nan 8.240 nan 0.000 0.447 94 L N 1.327 122.499 121.223 -0.086 0.000 2.424 94 L HA 0.823 5.163 4.340 -0.000 0.000 0.258 94 L C -2.859 173.981 176.870 -0.050 0.000 0.995 94 L CA -3.039 51.764 54.840 -0.061 0.000 0.821 94 L CB 1.694 43.740 42.059 -0.021 0.000 1.383 94 L HN 0.190 nan 8.230 nan 0.000 0.410 95 P HA 0.060 nan 4.420 nan 0.000 0.266 95 P C 0.962 178.269 177.300 0.011 0.000 1.195 95 P CA -0.071 63.018 63.100 -0.018 0.000 0.768 95 P CB 1.111 32.803 31.700 -0.014 0.000 0.838 96 L N 2.522 123.751 121.223 0.011 0.000 2.151 96 L HA -0.316 4.024 4.340 -0.000 0.000 0.215 96 L C 2.591 179.490 176.870 0.048 0.000 1.084 96 L CA 2.153 57.008 54.840 0.025 0.000 0.764 96 L CB -1.024 41.028 42.059 -0.013 0.000 0.891 96 L HN 0.427 nan 8.230 nan 0.000 0.435 97 A N -0.490 122.334 122.820 0.007 0.000 1.940 97 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 97 A C 2.134 179.889 177.584 0.285 0.000 1.176 97 A CA 1.626 53.712 52.037 0.081 0.000 0.631 97 A CB -0.265 18.750 19.000 0.024 0.000 0.814 97 A HN 0.407 nan 8.150 nan 0.000 0.446 98 E N -0.304 119.979 120.200 0.137 0.000 2.442 98 E HA 0.078 4.428 4.350 -0.000 0.000 0.195 98 E C 0.178 176.823 176.600 0.075 0.000 1.030 98 E CA 0.019 56.472 56.400 0.090 0.000 0.869 98 E CB -0.057 29.668 29.700 0.041 0.000 0.857 98 E HN 0.479 nan 8.360 nan 0.000 0.505 99 I N 4.590 125.228 120.570 0.114 0.000 2.441 99 I HA 0.110 4.280 4.170 -0.000 0.000 0.287 99 I C -1.982 174.171 176.117 0.061 0.000 1.049 99 I CA -2.281 59.070 61.300 0.084 0.000 1.381 99 I CB 0.185 38.242 38.000 0.094 0.000 1.409 99 I HN -0.225 nan 8.210 nan 0.000 0.523 100 P HA 0.107 nan 4.420 nan 0.000 0.272 100 P C -0.359 176.917 177.300 -0.041 0.000 1.223 100 P CA -0.327 62.723 63.100 -0.083 0.000 0.784 100 P CB 0.759 32.426 31.700 -0.055 0.000 0.923 101 E N 0.247 120.399 120.200 -0.080 0.000 2.404 101 E HA 0.273 4.623 4.350 -0.000 0.000 0.261 101 E C 0.951 177.554 176.600 0.005 0.000 1.074 101 E CA 0.193 56.592 56.400 -0.002 0.000 0.917 101 E CB -0.195 29.497 29.700 -0.013 0.000 0.965 101 E HN 0.783 nan 8.360 nan 0.000 0.433 102 G N 1.027 109.840 108.800 0.022 0.000 2.246 102 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.273 102 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.273 102 G C -0.237 174.672 174.900 0.014 0.000 1.055 102 G CA 0.085 45.194 45.100 0.015 0.000 0.851 102 G HN 0.299 nan 8.290 nan 0.000 0.500 103 V N 0.397 120.324 119.914 0.022 0.000 2.487 103 V HA 0.459 4.579 4.120 -0.000 0.000 0.298 103 V C -1.994 174.117 176.094 0.028 0.000 1.028 103 V CA -1.880 60.434 62.300 0.022 0.000 0.860 103 V CB 2.364 34.199 31.823 0.021 0.000 0.991 103 V HN 0.098 nan 8.190 nan 0.000 0.427 104 P HA 0.198 nan 4.420 nan 0.000 0.267 104 P C -0.798 176.523 177.300 0.035 0.000 1.209 104 P CA 0.353 63.469 63.100 0.027 0.000 0.763 104 P CB 0.644 32.357 31.700 0.021 0.000 0.816 105 V N 4.015 123.955 119.914 0.043 0.000 2.914 105 V HA 0.610 4.730 4.120 -0.000 0.000 0.314 105 V C 0.232 176.365 176.094 0.065 0.000 1.084 105 V CA -0.435 61.899 62.300 0.057 0.000 0.963 105 V CB 2.123 33.985 31.823 0.065 0.000 1.025 105 V HN 0.794 nan 8.190 nan 0.000 0.432 106 C N 1.491 120.838 119.300 0.077 0.000 3.080 106 C HA 0.804 5.264 4.460 -0.000 0.000 0.307 106 C C 0.164 175.213 174.990 0.099 0.000 1.311 106 C CA -0.963 58.101 59.018 0.077 0.000 1.533 106 C CB 1.209 28.980 27.740 0.053 0.000 1.970 106 C HN 1.015 nan 8.230 nan 0.000 0.467 107 N N 0.263 119.003 118.700 0.066 0.000 2.696 107 N HA -0.143 4.597 4.740 -0.000 0.000 0.256 107 N C -0.531 175.039 175.510 0.101 0.000 1.031 107 N CA 0.771 53.829 53.050 0.014 0.000 0.730 107 N CB -0.937 37.510 38.487 -0.066 0.000 0.894 107 N HN 0.846 nan 8.380 nan 0.000 0.544 108 V N 1.071 121.065 119.914 0.133 0.000 2.583 108 V HA 0.188 4.308 4.120 -0.000 0.000 0.287 108 V C 1.110 177.277 176.094 0.121 0.000 1.051 108 V CA -0.468 61.948 62.300 0.193 0.000 1.010 108 V CB 1.340 33.330 31.823 0.278 0.000 0.988 108 V HN 0.255 nan 8.190 nan 0.000 0.478 109 E N 2.051 122.330 120.200 0.131 0.000 2.366 109 E HA 0.164 4.514 4.350 -0.000 0.000 0.266 109 E C 0.756 177.403 176.600 0.078 0.000 1.051 109 E CA -0.059 56.368 56.400 0.045 0.000 0.884 109 E CB 1.238 30.989 29.700 0.085 0.000 1.006 109 E HN 0.681 nan 8.360 nan 0.000 0.417 110 S N 1.502 117.174 115.700 -0.047 0.000 2.387 110 S HA -0.027 4.443 4.470 -0.000 0.000 0.221 110 S C 0.745 175.404 174.600 0.100 0.000 1.041 110 S CA 0.356 58.614 58.200 0.097 0.000 0.959 110 S CB 0.343 63.487 63.200 -0.092 0.000 0.843 110 S HN 0.376 nan 8.310 nan 0.000 0.488 111 S N 1.870 117.589 115.700 0.031 0.000 2.521 111 S HA 0.570 5.040 4.470 -0.000 0.000 0.295 111 S C -2.994 171.618 174.600 0.021 0.000 1.098 111 S CA -1.932 56.285 58.200 0.029 0.000 0.999 111 S CB 1.676 64.885 63.200 0.014 0.000 1.034 111 S HN 0.195 nan 8.310 nan 0.000 0.483 112 P HA 0.137 nan 4.420 nan 0.000 0.258 112 P C 0.780 178.087 177.300 0.012 0.000 1.172 112 P CA 1.276 64.387 63.100 0.018 0.000 0.762 112 P CB 0.065 31.771 31.700 0.009 0.000 0.764 113 G N 3.985 112.797 108.800 0.020 0.000 2.175 113 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.244 113 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.244 113 G C 0.585 175.492 174.900 0.012 0.000 0.982 113 G CA 0.406 45.516 45.100 0.016 0.000 0.641 113 G HN 0.571 nan 8.290 nan 0.000 0.527 114 D N -0.088 120.315 120.400 0.005 0.000 2.348 114 D HA 0.344 4.984 4.640 -0.000 0.000 0.216 114 D C 1.938 178.220 176.300 -0.031 0.000 0.970 114 D CA 1.320 55.307 54.000 -0.022 0.000 0.889 114 D CB -0.591 40.180 40.800 -0.047 0.000 0.912 114 D HN 1.686 nan 8.370 nan 0.000 0.524 115 G N -1.134 107.670 108.800 0.006 0.000 2.141 115 G HA2 0.162 4.122 3.960 -0.000 0.000 0.231 115 G HA3 0.162 4.122 3.960 -0.000 0.000 0.231 115 G C 0.677 175.460 174.900 -0.196 0.000 0.984 115 G CA 0.110 45.192 45.100 -0.029 0.000 0.660 115 G HN 1.359 nan 8.290 nan 0.000 0.525 116 G N -1.205 107.515 108.800 -0.134 0.000 3.039 116 G HA2 0.312 4.272 3.960 -0.000 0.000 0.686 116 G HA3 0.312 4.272 3.960 -0.000 0.000 0.686 116 G C 0.112 174.863 174.900 -0.247 0.000 1.066 116 G CA 0.533 45.503 45.100 -0.217 0.000 0.774 116 G HN 0.754 nan 8.290 nan 0.000 0.591 117 K N 0.938 121.139 120.400 -0.331 0.000 2.494 117 K HA 0.250 4.570 4.320 -0.000 0.000 0.201 117 K C 0.987 177.320 176.600 -0.444 0.000 1.338 117 K CA 0.550 56.532 56.287 -0.510 0.000 0.935 117 K CB 0.102 32.044 32.500 -0.929 0.000 1.514 117 K HN 0.459 nan 8.250 nan 0.000 0.490 118 F N 1.852 121.795 119.950 -0.011 0.000 2.382 118 F HA 0.445 4.972 4.527 -0.000 0.000 0.331 118 F C 0.738 176.534 175.800 -0.006 0.000 1.121 118 F CA -0.531 57.466 58.000 -0.006 0.000 1.183 118 F CB 0.573 39.575 39.000 0.003 0.000 1.207 118 F HN 0.195 nan 8.300 nan 0.000 0.555 119 A N 2.280 125.217 122.820 0.195 0.000 1.977 119 A HA -0.203 4.117 4.320 -0.000 0.000 0.256 119 A C 0.647 178.260 177.584 0.048 0.000 1.365 119 A CA 0.646 52.744 52.037 0.101 0.000 0.721 119 A CB -1.309 17.751 19.000 0.100 0.000 1.192 119 A HN 0.969 nan 8.150 nan 0.000 0.289 120 R N 0.282 120.795 120.500 0.021 0.000 2.635 120 R HA 0.390 4.730 4.340 -0.000 0.000 0.241 120 R C 1.058 177.346 176.300 -0.020 0.000 0.941 120 R CA 0.391 56.483 56.100 -0.015 0.000 1.014 120 R CB 0.387 30.659 30.300 -0.047 0.000 1.517 120 R HN 1.270 nan 8.270 nan 0.000 0.594 121 A N 1.398 124.214 122.820 -0.007 0.000 2.386 121 A HA 0.273 4.593 4.320 -0.000 0.000 0.246 121 A C 0.212 177.791 177.584 -0.008 0.000 1.089 121 A CA -0.056 51.974 52.037 -0.012 0.000 0.790 121 A CB 0.298 19.299 19.000 0.001 0.000 1.042 121 A HN 0.169 nan 8.150 nan 0.000 0.497 122 S N 0.115 115.808 115.700 -0.012 0.000 2.673 122 S HA 0.318 4.788 4.470 -0.000 0.000 0.308 122 S C 1.577 176.176 174.600 -0.002 0.000 1.246 122 S CA 1.192 59.386 58.200 -0.009 0.000 1.077 122 S CB -0.279 62.915 63.200 -0.010 0.000 0.814 122 S HN 2.204 nan 8.310 nan 0.000 0.503 123 G N 1.729 110.528 108.800 -0.001 0.000 2.270 123 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.268 123 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.268 123 G C 0.445 175.350 174.900 0.007 0.000 0.982 123 G CA 0.533 45.634 45.100 0.002 0.000 0.628 123 G HN 1.361 nan 8.290 nan 0.000 0.544 124 V N -1.192 118.728 119.914 0.011 0.000 3.546 124 V HA 0.772 4.892 4.120 -0.000 0.000 0.296 124 V C -0.006 176.101 176.094 0.022 0.000 1.082 124 V CA 0.027 62.338 62.300 0.017 0.000 1.086 124 V CB 1.459 33.295 31.823 0.022 0.000 1.174 124 V HN 1.674 nan 8.190 nan 0.000 0.464 125 N N -0.851 117.865 118.700 0.026 0.000 3.049 125 N HA 0.647 5.387 4.740 -0.000 0.000 0.244 125 N C -0.913 174.616 175.510 0.032 0.000 1.203 125 N CA -0.113 52.956 53.050 0.032 0.000 0.945 125 N CB 1.236 39.739 38.487 0.027 0.000 1.616 125 N HN 1.171 nan 8.380 nan 0.000 0.505 126 A N 0.405 123.251 122.820 0.042 0.000 2.246 126 A HA 0.725 5.045 4.320 -0.000 0.000 0.291 126 A C -0.485 177.115 177.584 0.026 0.000 1.103 126 A CA -0.195 51.861 52.037 0.033 0.000 0.844 126 A CB 0.827 19.858 19.000 0.052 0.000 1.136 126 A HN 0.745 nan 8.150 nan 0.000 0.500 127 Q N -0.168 119.641 119.800 0.016 0.000 2.294 127 Q HA 0.501 4.840 4.340 -0.000 0.000 0.264 127 Q C -1.598 174.415 176.000 0.022 0.000 0.992 127 Q CA -0.385 55.429 55.803 0.019 0.000 0.747 127 Q CB 1.333 30.077 28.738 0.011 0.000 1.262 127 Q HN 0.692 nan 8.270 nan 0.000 0.452 128 L N 5.244 126.489 121.223 0.036 0.000 2.360 128 L HA 0.321 4.661 4.340 -0.000 0.000 0.276 128 L C -0.849 176.052 176.870 0.053 0.000 1.121 128 L CA 0.771 55.642 54.840 0.051 0.000 0.845 128 L CB 0.245 42.351 42.059 0.079 0.000 1.143 128 L HN 0.983 nan 8.230 nan 0.000 0.452 129 L N 2.137 123.391 121.223 0.053 0.000 3.031 129 L HA 0.300 4.640 4.340 -0.000 0.000 0.167 129 L C 0.439 177.352 176.870 0.072 0.000 1.203 129 L CA -0.099 54.769 54.840 0.047 0.000 0.857 129 L CB -0.199 41.874 42.059 0.023 0.000 1.368 129 L HN 0.472 nan 8.230 nan 0.000 0.534 130 T N -0.282 114.309 114.554 0.062 0.000 2.882 130 T HA 0.396 4.746 4.350 -0.000 0.000 0.287 130 T C -0.945 173.819 174.700 0.106 0.000 0.992 130 T CA -0.150 61.994 62.100 0.073 0.000 1.076 130 T CB 1.407 70.294 68.868 0.032 0.000 0.961 130 T HN 0.054 nan 8.240 nan 0.000 0.490 131 H N 0.530 119.600 119.070 -0.000 0.000 2.651 131 H HA 0.723 5.279 4.556 -0.000 0.000 0.353 131 H C -0.375 174.953 175.328 0.001 0.000 1.178 131 H CA -0.245 55.803 56.048 0.001 0.000 1.224 131 H CB 1.796 31.558 29.762 0.001 0.000 1.702 131 H HN 0.780 nan 8.280 nan 0.000 0.550 132 D N -1.637 118.773 120.400 0.017 0.000 2.893 132 D HA 0.189 4.829 4.640 -0.000 0.000 0.346 132 D C -0.047 176.250 176.300 -0.005 0.000 1.402 132 D CA -0.531 53.479 54.000 0.016 0.000 0.815 132 D CB 0.885 41.678 40.800 -0.011 0.000 1.403 132 D HN 0.476 nan 8.370 nan 0.000 0.484 133 R N -0.276 120.225 120.500 0.001 0.000 2.290 133 R HA 0.324 4.664 4.340 -0.000 0.000 0.197 133 R C 0.694 176.983 176.300 -0.017 0.000 0.913 133 R CA 0.311 56.410 56.100 -0.001 0.000 1.040 133 R CB 0.203 30.508 30.300 0.008 0.000 0.992 133 R HN 0.260 nan 8.270 nan 0.000 0.500 134 N N -0.565 118.121 118.700 -0.024 0.000 2.557 134 N HA 0.040 4.780 4.740 -0.000 0.000 0.217 134 N C -0.342 175.146 175.510 -0.037 0.000 1.062 134 N CA 0.351 53.386 53.050 -0.024 0.000 0.863 134 N CB 1.185 39.664 38.487 -0.014 0.000 1.390 134 N HN -0.106 nan 8.380 nan 0.000 0.445 135 V N 0.942 120.828 119.914 -0.047 0.000 2.623 135 V HA 0.739 4.859 4.120 -0.000 0.000 0.304 135 V C -1.501 174.543 176.094 -0.085 0.000 1.054 135 V CA -0.807 61.460 62.300 -0.054 0.000 0.882 135 V CB 1.431 33.234 31.823 -0.032 0.000 1.002 135 V HN 0.219 nan 8.190 nan 0.000 0.424 136 A N 6.359 129.115 122.820 -0.107 0.000 2.249 136 A HA 0.743 5.063 4.320 -0.000 0.000 0.314 136 A C -0.547 176.998 177.584 -0.064 0.000 1.290 136 A CA -0.434 51.521 52.037 -0.136 0.000 0.893 136 A CB 1.106 19.987 19.000 -0.200 0.000 1.165 136 A HN 0.976 nan 8.150 nan 0.000 0.530 137 V N 4.123 124.014 119.914 -0.038 0.000 2.408 137 V HA 0.279 4.399 4.120 -0.000 0.000 0.267 137 V C 0.064 176.148 176.094 -0.017 0.000 1.047 137 V CA -0.148 62.137 62.300 -0.026 0.000 0.937 137 V CB 0.883 32.697 31.823 -0.015 0.000 0.999 137 V HN 0.592 nan 8.190 nan 0.000 0.472 138 V N 5.079 124.974 119.914 -0.032 0.000 2.513 138 V HA 0.431 4.551 4.120 -0.000 0.000 0.299 138 V C 0.078 176.143 176.094 -0.050 0.000 1.035 138 V CA -1.023 61.261 62.300 -0.028 0.000 0.889 138 V CB 1.906 33.714 31.823 -0.025 0.000 0.988 138 V HN 0.828 nan 8.190 nan 0.000 0.440 139 K N 5.015 125.395 120.400 -0.032 0.000 2.299 139 K HA 0.508 4.828 4.320 -0.000 0.000 0.268 139 K C -0.517 176.057 176.600 -0.043 0.000 1.075 139 K CA -0.471 55.793 56.287 -0.039 0.000 0.936 139 K CB 0.424 32.912 32.500 -0.020 0.000 1.228 139 K HN 0.606 nan 8.250 nan 0.000 0.454 140 L N 5.472 126.648 121.223 -0.079 0.000 2.476 140 L HA 0.118 4.458 4.340 -0.000 0.000 0.264 140 L C -0.954 175.897 176.870 -0.032 0.000 1.224 140 L CA -1.531 53.265 54.840 -0.074 0.000 0.821 140 L CB 0.193 42.157 42.059 -0.158 0.000 1.101 140 L HN 0.556 nan 8.230 nan 0.000 0.488 141 P HA -0.170 nan 4.420 nan 0.000 0.220 141 P C 1.183 178.483 177.300 0.001 0.000 1.144 141 P CA 1.405 64.508 63.100 0.006 0.000 0.800 141 P CB 0.071 31.785 31.700 0.022 0.000 0.772 142 S N -1.968 113.727 115.700 -0.008 0.000 2.562 142 S HA 0.260 4.730 4.470 -0.000 0.000 0.221 142 S C 1.708 176.301 174.600 -0.013 0.000 0.975 142 S CA 0.648 58.844 58.200 -0.006 0.000 0.918 142 S CB -0.972 62.223 63.200 -0.008 0.000 0.772 142 S HN 0.325 nan 8.310 nan 0.000 0.531 143 G N 0.845 109.633 108.800 -0.020 0.000 2.194 143 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.236 143 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.236 143 G C -0.169 174.712 174.900 -0.031 0.000 0.987 143 G CA 0.118 45.206 45.100 -0.020 0.000 0.635 143 G HN 0.687 nan 8.290 nan 0.000 0.520 144 E N 1.103 121.275 120.200 -0.046 0.000 2.360 144 E HA 0.412 4.762 4.350 -0.000 0.000 0.269 144 E C 0.554 177.108 176.600 -0.075 0.000 1.022 144 E CA -0.575 55.789 56.400 -0.060 0.000 0.887 144 E CB 0.159 29.814 29.700 -0.076 0.000 0.990 144 E HN 0.149 nan 8.360 nan 0.000 0.426 145 M N 4.216 123.779 119.600 -0.062 0.000 2.156 145 M HA 0.162 4.642 4.480 -0.000 0.000 0.345 145 M C -0.336 175.914 176.300 -0.082 0.000 1.398 145 M CA -0.236 55.027 55.300 -0.061 0.000 1.148 145 M CB 0.222 32.798 32.600 -0.039 0.000 1.663 145 M HN 0.225 nan 8.290 nan 0.000 0.464 146 K N 3.767 124.101 120.400 -0.111 0.000 2.293 146 K HA 0.369 4.689 4.320 -0.000 0.000 0.267 146 K C -0.625 175.921 176.600 -0.090 0.000 1.010 146 K CA -0.243 55.961 56.287 -0.139 0.000 0.875 146 K CB 0.872 33.210 32.500 -0.269 0.000 1.106 146 K HN 0.456 nan 8.250 nan 0.000 0.450 147 R N 4.267 124.729 120.500 -0.063 0.000 2.267 147 R HA 0.391 4.731 4.340 -0.000 0.000 0.319 147 R C -0.414 175.869 176.300 -0.028 0.000 1.067 147 R CA -0.227 55.849 56.100 -0.040 0.000 0.936 147 R CB 0.434 30.716 30.300 -0.029 0.000 1.006 147 R HN 0.476 nan 8.270 nan 0.000 0.452 148 L N 0.914 122.124 121.223 -0.023 0.000 2.327 148 L HA 0.324 4.664 4.340 -0.000 0.000 0.258 148 L C -0.324 176.539 176.870 -0.012 0.000 1.024 148 L CA -1.214 53.627 54.840 0.001 0.000 0.825 148 L CB 1.965 44.040 42.059 0.026 0.000 1.386 148 L HN 0.493 nan 8.230 nan 0.000 0.417 149 D N 2.782 123.185 120.400 0.004 0.000 2.371 149 D HA 0.068 4.708 4.640 -0.000 0.000 0.256 149 D C -1.595 174.690 176.300 -0.025 0.000 1.193 149 D CA -1.586 52.408 54.000 -0.010 0.000 0.881 149 D CB 1.503 42.306 40.800 0.005 0.000 1.143 149 D HN 0.220 nan 8.370 nan 0.000 0.473 150 P HA -0.168 nan 4.420 nan 0.000 0.226 150 P C 0.845 178.117 177.300 -0.047 0.000 1.146 150 P CA 0.748 63.793 63.100 -0.091 0.000 0.773 150 P CB 0.511 32.133 31.700 -0.130 0.000 0.772 151 Q N -0.928 118.858 119.800 -0.024 0.000 2.403 151 Q HA 0.078 4.418 4.340 -0.000 0.000 0.203 151 Q C 0.151 176.149 176.000 -0.003 0.000 0.932 151 Q CA 0.029 55.825 55.803 -0.013 0.000 0.945 151 Q CB -0.948 27.784 28.738 -0.009 0.000 1.045 151 Q HN 0.162 nan 8.270 nan 0.000 0.511 152 C N 2.296 121.601 119.300 0.008 0.000 2.627 152 C HA 0.271 4.731 4.460 -0.000 0.000 0.404 152 C C 0.564 175.570 174.990 0.026 0.000 1.340 152 C CA -0.584 58.452 59.018 0.031 0.000 1.758 152 C CB -0.553 27.223 27.740 0.059 0.000 2.501 152 C HN 0.391 nan 8.230 nan 0.000 0.588 153 R N 2.252 122.763 120.500 0.019 0.000 2.707 153 R HA 0.620 4.960 4.340 -0.000 0.000 0.270 153 R C -0.179 176.137 176.300 0.027 0.000 1.083 153 R CA -0.094 55.977 56.100 -0.049 0.000 1.182 153 R CB 0.435 30.622 30.300 -0.188 0.000 1.084 153 R HN 0.844 nan 8.270 nan 0.000 0.528 154 A N 0.764 123.560 122.820 -0.040 0.000 2.573 154 A HA 0.269 4.589 4.320 -0.000 0.000 0.299 154 A C -0.799 176.822 177.584 0.062 0.000 1.060 154 A CA -0.824 51.291 52.037 0.129 0.000 0.736 154 A CB 1.363 20.437 19.000 0.123 0.000 1.280 154 A HN 0.548 nan 8.150 nan 0.000 0.401 155 T N 2.636 117.289 114.554 0.165 0.000 2.907 155 T HA 0.453 4.803 4.350 -0.000 0.000 0.298 155 T C 0.520 175.267 174.700 0.077 0.000 1.017 155 T CA 0.302 62.472 62.100 0.117 0.000 1.118 155 T CB 0.166 69.139 68.868 0.174 0.000 0.948 155 T HN 0.419 nan 8.240 nan 0.000 0.531 156 I N 2.540 123.141 120.570 0.052 0.000 2.474 156 I HA 0.523 4.693 4.170 -0.000 0.000 0.287 156 I C 1.083 177.223 176.117 0.038 0.000 1.048 156 I CA 0.402 61.727 61.300 0.041 0.000 1.383 156 I CB 0.591 38.609 38.000 0.030 0.000 1.412 156 I HN 0.926 nan 8.210 nan 0.000 0.531 157 G N 4.305 113.125 108.800 0.034 0.000 2.462 157 G HA2 0.027 3.987 3.960 -0.000 0.000 0.685 157 G HA3 0.027 3.987 3.960 -0.000 0.000 0.685 157 G C -0.885 174.033 174.900 0.029 0.000 1.295 157 G CA -0.514 44.603 45.100 0.028 0.000 0.941 157 G HN 0.810 nan 8.290 nan 0.000 0.554 158 V N -1.781 118.146 119.914 0.022 0.000 2.837 158 V HA 0.852 4.972 4.120 -0.000 0.000 0.310 158 V C 1.105 177.209 176.094 0.018 0.000 1.059 158 V CA -0.745 61.567 62.300 0.021 0.000 1.004 158 V CB 1.442 33.274 31.823 0.015 0.000 1.045 158 V HN 1.402 nan 8.190 nan 0.000 0.465 159 V N 2.527 122.450 119.914 0.015 0.000 2.843 159 V HA 0.487 4.607 4.120 -0.000 0.000 0.305 159 V C 1.169 177.265 176.094 0.003 0.000 1.065 159 V CA 0.474 62.778 62.300 0.008 0.000 1.116 159 V CB 0.593 32.417 31.823 0.003 0.000 0.968 159 V HN 1.383 nan 8.190 nan 0.000 0.487 160 A N 3.132 125.951 122.820 -0.001 0.000 2.327 160 A HA 0.561 4.881 4.320 -0.000 0.000 0.255 160 A C 1.487 179.068 177.584 -0.005 0.000 1.099 160 A CA 0.333 52.368 52.037 -0.003 0.000 0.801 160 A CB -0.382 18.616 19.000 -0.004 0.000 1.062 160 A HN 2.289 nan 8.150 nan 0.000 0.496 161 G N -0.785 108.013 108.800 -0.004 0.000 2.143 161 G HA2 0.064 4.024 3.960 -0.000 0.000 0.248 161 G HA3 0.064 4.024 3.960 -0.000 0.000 0.248 161 G C 0.903 175.798 174.900 -0.008 0.000 0.991 161 G CA 0.659 45.756 45.100 -0.004 0.000 0.689 161 G HN 1.977 nan 8.290 nan 0.000 0.522 162 G N -1.253 107.543 108.800 -0.007 0.000 2.630 162 G HA2 0.489 4.449 3.960 -0.000 0.000 0.236 162 G HA3 0.489 4.449 3.960 -0.000 0.000 0.236 162 G C 1.575 176.467 174.900 -0.012 0.000 1.248 162 G CA 1.382 46.478 45.100 -0.007 0.000 0.844 162 G HN 1.931 nan 8.290 nan 0.000 0.588 163 G N 0.344 109.136 108.800 -0.013 0.000 2.168 163 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.263 163 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.263 163 G C 1.410 176.290 174.900 -0.032 0.000 0.977 163 G CA 1.057 46.145 45.100 -0.019 0.000 0.659 163 G HN 0.917 nan 8.290 nan 0.000 0.533 164 R N -0.197 120.283 120.500 -0.034 0.000 2.091 164 R HA -0.087 4.253 4.340 -0.000 0.000 0.238 164 R C 2.288 178.539 176.300 -0.082 0.000 1.136 164 R CA 2.082 58.150 56.100 -0.054 0.000 0.959 164 R CB -0.583 29.693 30.300 -0.040 0.000 0.856 164 R HN 0.316 nan 8.270 nan 0.000 0.437 165 T N 0.692 115.213 114.554 -0.056 0.000 3.160 165 T HA -0.019 4.331 4.350 -0.000 0.000 0.257 165 T C 0.474 175.141 174.700 -0.055 0.000 1.147 165 T CA 0.641 62.708 62.100 -0.056 0.000 1.064 165 T CB -0.158 68.704 68.868 -0.009 0.000 0.949 165 T HN 0.307 nan 8.240 nan 0.000 0.526 166 D N 0.839 121.206 120.400 -0.055 0.000 2.277 166 D HA 0.036 4.676 4.640 -0.000 0.000 0.208 166 D C 0.948 177.214 176.300 -0.055 0.000 0.962 166 D CA 0.734 54.709 54.000 -0.042 0.000 0.865 166 D CB 0.199 40.980 40.800 -0.032 0.000 0.939 166 D HN 0.388 nan 8.370 nan 0.000 0.510 167 K N 1.949 122.292 120.400 -0.095 0.000 2.183 167 K HA 0.247 4.567 4.320 -0.000 0.000 0.274 167 K C -2.401 174.107 176.600 -0.153 0.000 1.009 167 K CA -1.574 54.649 56.287 -0.107 0.000 0.888 167 K CB 1.581 34.007 32.500 -0.124 0.000 1.078 167 K HN -0.152 nan 8.250 nan 0.000 0.459 168 P HA 0.034 nan 4.420 nan 0.000 0.274 168 P C 0.064 177.323 177.300 -0.069 0.000 1.231 168 P CA -0.158 62.922 63.100 -0.034 0.000 0.790 168 P CB 0.462 32.182 31.700 0.033 0.000 0.951 169 F N 0.584 120.542 119.950 0.013 0.000 2.365 169 F HA -0.157 4.370 4.527 -0.000 0.000 0.300 169 F C 2.213 178.028 175.800 0.025 0.000 1.090 169 F CA 0.942 58.949 58.000 0.012 0.000 1.408 169 F CB -0.326 38.675 39.000 0.001 0.000 1.060 169 F HN 0.061 nan 8.300 nan 0.000 0.534 170 V N -1.469 118.564 119.914 0.198 0.000 0.489 170 V HA -0.434 3.686 4.120 -0.000 0.000 0.092 170 V C 0.360 176.535 176.094 0.135 0.000 2.367 170 V CA 2.333 64.711 62.300 0.129 0.000 3.630 170 V CB -1.444 30.430 31.823 0.084 0.000 0.914 170 V HN 0.484 nan 8.190 nan 0.000 0.957 171 K N -0.445 120.051 120.400 0.159 0.000 2.435 171 K HA 0.905 5.225 4.320 -0.000 0.000 0.251 171 K C 0.666 177.358 176.600 0.153 0.000 0.954 171 K CA -0.175 56.194 56.287 0.137 0.000 0.820 171 K CB 2.373 34.938 32.500 0.109 0.000 1.292 171 K HN 0.338 nan 8.250 nan 0.000 0.436 172 A N 1.796 124.713 122.820 0.161 0.000 1.986 172 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 172 A C 1.999 179.703 177.584 0.200 0.000 1.171 172 A CA 2.162 54.352 52.037 0.256 0.000 0.640 172 A CB -1.411 17.759 19.000 0.282 0.000 0.811 172 A HN 0.965 nan 8.150 nan 0.000 0.451 173 G N -0.023 108.852 108.800 0.125 0.000 2.418 173 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 173 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 173 G C 1.380 176.355 174.900 0.125 0.000 1.158 173 G CA 1.119 46.259 45.100 0.066 0.000 0.771 173 G HN 0.556 nan 8.290 nan 0.000 0.545 174 N N 0.474 119.292 118.700 0.196 0.000 2.166 174 N HA -0.046 4.694 4.740 -0.000 0.000 0.186 174 N C 2.095 177.716 175.510 0.185 0.000 1.019 174 N CA 0.687 53.915 53.050 0.296 0.000 0.856 174 N CB -0.181 38.519 38.487 0.354 0.000 0.993 174 N HN 0.131 nan 8.380 nan 0.000 0.426 175 K N 0.531 120.820 120.400 -0.185 0.000 2.025 175 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 175 K C 1.904 178.018 176.600 -0.809 0.000 1.049 175 K CA 0.949 56.734 56.287 -0.838 0.000 0.933 175 K CB -0.652 31.165 32.500 -1.138 0.000 0.714 175 K HN 0.360 nan 8.250 nan 0.000 0.438 176 H N 0.471 119.059 119.070 -0.804 0.000 2.292 176 H HA -0.195 4.361 4.556 -0.000 0.000 0.292 176 H C 2.008 177.124 175.328 -0.352 0.000 1.100 176 H CA 2.422 58.145 56.048 -0.543 0.000 1.238 176 H CB -0.045 29.573 29.762 -0.241 0.000 1.355 176 H HN 0.319 nan 8.280 nan 0.000 0.484 177 H N 0.081 119.087 119.070 -0.106 0.000 2.357 177 H HA -0.073 4.483 4.556 -0.000 0.000 0.301 177 H C 2.373 177.630 175.328 -0.118 0.000 1.082 177 H CA 1.442 57.439 56.048 -0.085 0.000 1.342 177 H CB -0.184 29.611 29.762 0.056 0.000 1.389 177 H HN 0.423 nan 8.280 nan 0.000 0.511 178 K N 0.324 120.731 120.400 0.012 0.000 2.057 178 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 178 K C 2.122 178.658 176.600 -0.106 0.000 1.050 178 K CA 0.997 57.289 56.287 0.008 0.000 0.935 178 K CB 0.037 32.598 32.500 0.101 0.000 0.715 178 K HN 0.015 nan 8.250 nan 0.000 0.439 179 M N 1.420 120.848 119.600 -0.287 0.000 2.159 179 M HA -0.134 4.346 4.480 -0.000 0.000 0.263 179 M C 1.853 178.055 176.300 -0.162 0.000 1.063 179 M CA 1.550 56.684 55.300 -0.277 0.000 1.110 179 M CB -0.123 32.199 32.600 -0.463 0.000 1.374 179 M HN -0.012 nan 8.290 nan 0.000 0.411 180 K N -0.661 119.616 120.400 -0.204 0.000 2.442 180 K HA -0.016 4.304 4.320 -0.000 0.000 0.198 180 K C 1.022 177.595 176.600 -0.045 0.000 1.044 180 K CA 1.161 57.362 56.287 -0.143 0.000 0.948 180 K CB -0.001 32.381 32.500 -0.196 0.000 0.762 180 K HN 0.348 nan 8.250 nan 0.000 0.472 181 A N 0.578 123.397 122.820 -0.002 0.000 2.423 181 A HA 0.195 4.515 4.320 -0.000 0.000 0.246 181 A C -0.117 177.556 177.584 0.149 0.000 1.278 181 A CA -0.345 51.742 52.037 0.083 0.000 0.903 181 A CB 0.197 19.267 19.000 0.116 0.000 0.997 181 A HN 0.009 nan 8.150 nan 0.000 0.510 182 R N -1.567 118.981 120.500 0.079 0.000 2.888 182 R HA 0.489 4.829 4.340 -0.000 0.000 0.264 182 R C 0.043 176.389 176.300 0.077 0.000 1.045 182 R CA -0.340 55.826 56.100 0.109 0.000 0.962 182 R CB 0.913 31.246 30.300 0.056 0.000 1.210 182 R HN 0.114 nan 8.270 nan 0.000 0.479 183 G N 0.854 109.714 108.800 0.100 0.000 3.209 183 G HA2 0.336 4.296 3.960 -0.000 0.000 0.274 183 G HA3 0.336 4.296 3.960 -0.000 0.000 0.274 183 G C -0.743 174.220 174.900 0.104 0.000 0.850 183 G CA 0.123 45.278 45.100 0.092 0.000 1.907 183 G HN 0.308 nan 8.290 nan 0.000 0.591 184 T N 0.423 115.027 114.554 0.082 0.000 3.032 184 T HA 0.316 4.666 4.350 -0.000 0.000 0.312 184 T C -0.544 174.209 174.700 0.088 0.000 1.078 184 T CA -0.879 61.287 62.100 0.109 0.000 1.028 184 T CB 2.292 71.213 68.868 0.089 0.000 1.091 184 T HN 0.350 nan 8.240 nan 0.000 0.457 185 K N 2.164 122.626 120.400 0.104 0.000 2.297 185 K HA 0.515 4.835 4.320 -0.000 0.000 0.286 185 K C -1.445 175.248 176.600 0.156 0.000 1.053 185 K CA -0.486 55.808 56.287 0.011 0.000 0.940 185 K CB 0.512 32.947 32.500 -0.109 0.000 1.019 185 K HN 0.688 nan 8.250 nan 0.000 0.475 186 W N 6.617 127.876 121.300 -0.069 0.000 3.167 186 W HA 0.466 5.126 4.660 -0.000 0.000 0.324 186 W C -2.239 174.253 176.519 -0.044 0.000 1.230 186 W CA -1.533 55.781 57.345 -0.051 0.000 1.184 186 W CB 1.078 30.498 29.460 -0.067 0.000 1.414 186 W HN 0.645 nan 8.180 nan 0.000 0.551 187 P HA 0.266 nan 4.420 nan 0.000 0.293 187 P C -1.164 175.781 177.300 -0.591 0.000 1.298 187 P CA -0.097 62.088 63.100 -1.524 0.000 0.757 187 P CB 0.752 31.575 31.700 -1.461 0.000 1.262 188 N N -0.597 117.831 118.700 -0.453 0.000 2.446 188 N HA 0.283 5.023 4.740 -0.000 0.000 0.265 188 N C -0.826 174.593 175.510 -0.152 0.000 0.975 188 N CA -0.388 52.557 53.050 -0.175 0.000 0.928 188 N CB 1.857 40.313 38.487 -0.051 0.000 1.160 188 N HN 0.087 nan 8.380 nan 0.000 0.495 189 V N 3.073 122.917 119.914 -0.117 0.000 2.407 189 V HA 0.286 4.406 4.120 -0.000 0.000 0.278 189 V C 0.730 176.769 176.094 -0.093 0.000 1.037 189 V CA -0.697 61.542 62.300 -0.102 0.000 0.900 189 V CB 0.864 32.633 31.823 -0.090 0.000 0.983 189 V HN 0.479 nan 8.190 nan 0.000 0.459 190 R N 3.092 123.545 120.500 -0.080 0.000 2.537 190 R HA 0.230 4.570 4.340 -0.000 0.000 0.280 190 R C 1.591 177.809 176.300 -0.136 0.000 1.058 190 R CA 0.631 56.683 56.100 -0.079 0.000 1.057 190 R CB 0.329 30.607 30.300 -0.036 0.000 0.973 190 R HN 0.917 nan 8.270 nan 0.000 0.438 191 G N 1.374 110.018 108.800 -0.261 0.000 2.422 191 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 191 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 191 G C 1.170 175.988 174.900 -0.136 0.000 1.146 191 G CA 0.362 45.142 45.100 -0.532 0.000 0.769 191 G HN 0.422 nan 8.290 nan 0.000 0.547 192 V N 0.974 120.892 119.914 0.007 0.000 2.867 192 V HA -0.008 4.112 4.120 -0.000 0.000 0.260 192 V C 2.817 178.920 176.094 0.016 0.000 1.099 192 V CA 1.709 64.040 62.300 0.051 0.000 1.122 192 V CB -0.173 31.671 31.823 0.034 0.000 0.708 192 V HN 0.462 nan 8.190 nan 0.000 0.490 193 A N -1.476 121.337 122.820 -0.012 0.000 2.345 193 A HA 0.409 4.729 4.320 -0.000 0.000 0.225 193 A C 0.989 178.566 177.584 -0.010 0.000 1.243 193 A CA 0.013 52.044 52.037 -0.011 0.000 0.875 193 A CB -0.097 18.889 19.000 -0.024 0.000 0.929 193 A HN 0.471 nan 8.150 nan 0.000 0.502 194 M N -0.370 119.226 119.600 -0.006 0.000 2.679 194 M HA 0.324 4.804 4.480 -0.000 0.000 0.287 194 M C -0.429 175.890 176.300 0.031 0.000 1.202 194 M CA -0.855 54.450 55.300 0.008 0.000 0.911 194 M CB 0.324 32.929 32.600 0.008 0.000 1.556 194 M HN 0.052 nan 8.290 nan 0.000 0.511 195 N N 0.140 118.861 118.700 0.034 0.000 2.493 195 N HA 0.297 5.037 4.740 -0.000 0.000 0.275 195 N C 0.500 176.039 175.510 0.049 0.000 1.186 195 N CA -0.035 53.036 53.050 0.035 0.000 0.978 195 N CB 1.315 39.817 38.487 0.024 0.000 1.184 195 N HN 0.752 nan 8.380 nan 0.000 0.487 196 A N 1.083 123.928 122.820 0.042 0.000 1.978 196 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 196 A C 2.061 179.664 177.584 0.032 0.000 1.170 196 A CA 1.463 53.525 52.037 0.043 0.000 0.636 196 A CB -0.703 18.314 19.000 0.029 0.000 0.810 196 A HN 0.492 nan 8.150 nan 0.000 0.448 197 V N 0.217 120.145 119.914 0.024 0.000 2.568 197 V HA -0.204 3.916 4.120 -0.000 0.000 0.253 197 V C 1.470 177.574 176.094 0.017 0.000 1.072 197 V CA 2.697 65.005 62.300 0.015 0.000 1.084 197 V CB -0.518 31.313 31.823 0.012 0.000 0.676 197 V HN 0.572 nan 8.190 nan 0.000 0.469 198 D N -1.932 118.491 120.400 0.038 0.000 2.346 198 D HA 0.167 4.807 4.640 -0.000 0.000 0.206 198 D C 0.432 176.791 176.300 0.100 0.000 1.001 198 D CA 0.519 54.551 54.000 0.053 0.000 0.871 198 D CB 0.353 41.186 40.800 0.056 0.000 0.943 198 D HN 0.711 nan 8.370 nan 0.000 0.518 199 H N -2.069 116.983 119.070 -0.031 0.000 3.094 199 H HA 0.182 4.738 4.556 -0.000 0.000 0.335 199 H C -2.230 173.064 175.328 -0.056 0.000 1.254 199 H CA -0.917 55.093 56.048 -0.065 0.000 1.240 199 H CB 2.006 31.730 29.762 -0.062 0.000 1.936 199 H HN -0.342 nan 8.280 nan 0.000 0.536 200 P HA -0.101 nan 4.420 nan 0.000 0.217 200 P C 0.513 177.945 177.300 0.221 0.000 1.148 200 P CA 1.468 64.459 63.100 -0.181 0.000 0.828 200 P CB 0.132 31.576 31.700 -0.427 0.000 0.783 201 F N -1.569 118.544 119.950 0.271 0.000 2.732 201 F HA 0.238 4.765 4.527 -0.000 0.000 0.303 201 F C 1.639 177.479 175.800 0.068 0.000 1.110 201 F CA -0.982 57.113 58.000 0.158 0.000 1.355 201 F CB 0.053 39.156 39.000 0.172 0.000 1.081 201 F HN -0.117 nan 8.300 nan 0.000 0.565 202 G N 0.305 109.260 108.800 0.259 0.000 2.537 202 G HA2 0.484 4.444 3.960 -0.000 0.000 0.273 202 G HA3 0.484 4.444 3.960 -0.000 0.000 0.273 202 G C 0.191 175.129 174.900 0.062 0.000 1.189 202 G CA 0.367 45.544 45.100 0.129 0.000 0.881 202 G HN 0.454 nan 8.290 nan 0.000 0.535 203 G N -1.433 107.390 108.800 0.038 0.000 2.685 203 G HA2 0.560 4.520 3.960 -0.000 0.000 0.387 203 G HA3 0.560 4.520 3.960 -0.000 0.000 0.387 203 G C 0.475 175.386 174.900 0.018 0.000 1.324 203 G CA 0.394 45.509 45.100 0.025 0.000 0.878 203 G HN 2.920 nan 8.290 nan 0.000 0.527 204 G N -2.240 106.583 108.800 0.038 0.000 2.712 204 G HA2 0.439 4.399 3.960 -0.000 0.000 0.686 204 G HA3 0.439 4.399 3.960 -0.000 0.000 0.686 204 G C 1.376 176.328 174.900 0.086 0.000 1.321 204 G CA 0.763 45.913 45.100 0.084 0.000 0.813 204 G HN 2.404 nan 8.290 nan 0.000 0.599 205 G N 0.394 109.249 108.800 0.091 0.000 2.421 205 G HA2 0.291 4.251 3.960 -0.000 0.000 0.217 205 G HA3 0.291 4.251 3.960 -0.000 0.000 0.217 205 G C 0.892 175.826 174.900 0.057 0.000 1.143 205 G CA 1.675 46.809 45.100 0.056 0.000 0.784 205 G HN 1.243 nan 8.290 nan 0.000 0.541 206 R N 0.234 120.790 120.500 0.094 0.000 2.807 206 R HA 0.402 4.742 4.340 -0.000 0.000 0.276 206 R C -1.261 175.155 176.300 0.193 0.000 0.979 206 R CA -0.795 55.357 56.100 0.085 0.000 0.928 206 R CB 0.893 31.201 30.300 0.012 0.000 1.191 206 R HN 0.094 nan 8.270 nan 0.000 0.471 207 Q N 2.188 122.063 119.800 0.124 0.000 2.286 207 Q HA 0.195 4.535 4.340 -0.000 0.000 0.267 207 Q C -0.762 175.348 176.000 0.184 0.000 1.028 207 Q CA 0.421 56.295 55.803 0.118 0.000 0.901 207 Q CB 0.314 29.084 28.738 0.053 0.000 1.183 207 Q HN 0.854 nan 8.270 nan 0.000 0.392 208 H N -0.272 118.776 119.070 -0.037 0.000 3.081 208 H HA 0.364 4.920 4.556 -0.000 0.000 0.322 208 H C -3.062 172.194 175.328 -0.120 0.000 1.266 208 H CA -1.980 54.021 56.048 -0.078 0.000 1.279 208 H CB 0.653 30.376 29.762 -0.064 0.000 1.954 208 H HN 0.302 nan 8.280 nan 0.000 0.530 209 P HA 0.136 nan 4.420 nan 0.000 0.276 209 P C 0.675 177.697 177.300 -0.464 0.000 1.230 209 P CA 0.024 62.759 63.100 -0.607 0.000 0.776 209 P CB 1.305 32.346 31.700 -1.099 0.000 0.888 210 G N 2.598 111.193 108.800 -0.343 0.000 3.210 210 G HA2 0.049 4.009 3.960 -0.000 0.000 0.220 210 G HA3 0.049 4.009 3.960 -0.000 0.000 0.220 210 G C 0.390 175.251 174.900 -0.066 0.000 1.200 210 G CA 0.030 45.008 45.100 -0.203 0.000 0.834 210 G HN 0.451 nan 8.290 nan 0.000 0.524 211 K N -0.750 119.595 120.400 -0.091 0.000 2.617 211 K HA 0.298 4.618 4.320 -0.000 0.000 0.293 211 K C -2.923 173.639 176.600 -0.062 0.000 1.034 211 K CA -1.456 54.819 56.287 -0.020 0.000 0.884 211 K CB 1.987 34.525 32.500 0.064 0.000 1.541 211 K HN -0.185 nan 8.250 nan 0.000 0.409 212 P HA 0.132 nan 4.420 nan 0.000 0.275 212 P C -0.495 176.831 177.300 0.044 0.000 1.227 212 P CA -0.129 62.968 63.100 -0.007 0.000 0.781 212 P CB 0.885 32.596 31.700 0.018 0.000 0.906 213 K N 0.477 120.895 120.400 0.030 0.000 2.155 213 K HA 0.027 4.347 4.320 -0.000 0.000 0.203 213 K C 0.687 177.396 176.600 0.182 0.000 1.052 213 K CA 0.772 57.163 56.287 0.174 0.000 0.948 213 K CB -0.164 32.405 32.500 0.115 0.000 0.728 213 K HN 0.378 nan 8.250 nan 0.000 0.448 214 S N 1.862 117.622 115.700 0.101 0.000 2.457 214 S HA 0.073 4.543 4.470 -0.000 0.000 0.294 214 S C -0.131 174.512 174.600 0.071 0.000 1.201 214 S CA -0.288 57.958 58.200 0.077 0.000 1.112 214 S CB -0.064 63.166 63.200 0.050 0.000 1.018 214 S HN 0.113 nan 8.310 nan 0.000 0.511 215 I N 3.101 123.711 120.570 0.068 0.000 2.488 215 I HA 0.355 4.525 4.170 -0.000 0.000 0.299 215 I C 0.535 176.668 176.117 0.027 0.000 0.984 215 I CA -0.097 61.230 61.300 0.046 0.000 1.250 215 I CB 1.651 39.671 38.000 0.033 0.000 1.389 215 I HN 0.515 nan 8.210 nan 0.000 0.488 216 S N 5.414 121.125 115.700 0.018 0.000 2.579 216 S HA 0.139 4.609 4.470 -0.000 0.000 0.275 216 S C 1.399 176.003 174.600 0.005 0.000 1.345 216 S CA -0.111 58.095 58.200 0.011 0.000 1.031 216 S CB 0.540 63.745 63.200 0.007 0.000 0.892 216 S HN 0.696 nan 8.310 nan 0.000 0.529 217 R N 2.055 122.558 120.500 0.005 0.000 2.115 217 R HA -0.011 4.329 4.340 -0.000 0.000 0.230 217 R C 1.048 177.346 176.300 -0.003 0.000 1.111 217 R CA 1.142 57.243 56.100 0.002 0.000 0.976 217 R CB -0.741 29.561 30.300 0.004 0.000 0.870 217 R HN 0.685 nan 8.270 nan 0.000 0.445 218 N N 0.726 119.424 118.700 -0.003 0.000 2.521 218 N HA -0.012 4.728 4.740 -0.000 0.000 0.188 218 N C 0.200 175.703 175.510 -0.011 0.000 1.146 218 N CA 0.255 53.301 53.050 -0.007 0.000 0.893 218 N CB 0.097 38.581 38.487 -0.005 0.000 0.975 218 N HN 0.085 nan 8.380 nan 0.000 0.451 219 A N 2.895 125.707 122.820 -0.013 0.000 2.498 219 A HA 0.197 4.517 4.320 -0.000 0.000 0.239 219 A C -1.794 175.772 177.584 -0.030 0.000 1.068 219 A CA -0.770 51.254 52.037 -0.022 0.000 0.766 219 A CB -0.123 18.862 19.000 -0.025 0.000 1.003 219 A HN 0.049 nan 8.150 nan 0.000 0.497 220 P HA 0.239 nan 4.420 nan 0.000 0.274 220 P C -2.776 174.493 177.300 -0.052 0.000 1.231 220 P CA -1.390 61.687 63.100 -0.039 0.000 0.790 220 P CB 0.112 31.790 31.700 -0.037 0.000 0.951 221 P HA 0.060 nan 4.420 nan 0.000 0.268 221 P C 0.818 178.072 177.300 -0.077 0.000 1.204 221 P CA 0.839 63.900 63.100 -0.064 0.000 0.768 221 P CB 0.240 31.906 31.700 -0.056 0.000 0.842 222 G N 3.125 111.864 108.800 -0.102 0.000 2.253 222 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.209 222 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.209 222 G C 0.975 175.777 174.900 -0.164 0.000 0.997 222 G CA 0.203 45.231 45.100 -0.121 0.000 0.640 222 G HN 0.631 nan 8.290 nan 0.000 0.496 223 R N 0.534 120.947 120.500 -0.145 0.000 2.513 223 R HA 0.259 4.599 4.340 -0.000 0.000 0.245 223 R C 0.805 177.012 176.300 -0.156 0.000 0.908 223 R CA 0.340 56.344 56.100 -0.160 0.000 1.023 223 R CB 0.171 30.412 30.300 -0.099 0.000 1.338 223 R HN 0.137 nan 8.270 nan 0.000 0.575 224 K N 2.567 122.893 120.400 -0.123 0.000 2.127 224 K HA 0.136 4.456 4.320 -0.000 0.000 0.261 224 K C -0.687 175.843 176.600 -0.116 0.000 1.129 224 K CA -0.180 56.052 56.287 -0.091 0.000 0.993 224 K CB 0.379 32.844 32.500 -0.058 0.000 1.410 224 K HN 0.107 nan 8.250 nan 0.000 0.380 225 V N -0.192 119.626 119.914 -0.159 0.000 3.160 225 V HA 0.864 4.984 4.120 -0.000 0.000 0.310 225 V C 0.426 176.462 176.094 -0.096 0.000 1.181 225 V CA -0.023 62.169 62.300 -0.181 0.000 1.047 225 V CB 1.000 32.586 31.823 -0.395 0.000 1.068 225 V HN 0.824 nan 8.190 nan 0.000 0.441 226 G N 1.258 110.059 108.800 0.002 0.000 2.514 226 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.265 226 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.265 226 G C -0.612 174.374 174.900 0.143 0.000 1.150 226 G CA 0.426 45.659 45.100 0.221 0.000 0.959 226 G HN 1.173 nan 8.290 nan 0.000 0.556 227 D N 1.828 122.318 120.400 0.151 0.000 2.468 227 D HA 0.445 5.085 4.640 -0.000 0.000 0.218 227 D C 0.745 177.085 176.300 0.067 0.000 1.155 227 D CA -0.061 53.995 54.000 0.094 0.000 0.924 227 D CB 0.163 41.015 40.800 0.086 0.000 1.029 227 D HN 0.534 nan 8.370 nan 0.000 0.515 228 I N 1.425 122.023 120.570 0.048 0.000 2.664 228 I HA -0.025 4.145 4.170 -0.000 0.000 0.284 228 I C 1.295 177.429 176.117 0.028 0.000 1.154 228 I CA -0.126 61.193 61.300 0.031 0.000 1.402 228 I CB 0.283 38.294 38.000 0.020 0.000 1.395 228 I HN 0.411 nan 8.210 nan 0.000 0.545 229 A N 4.622 127.457 122.820 0.025 0.000 2.681 229 A HA -0.216 4.104 4.320 -0.000 0.000 0.304 229 A C 0.932 178.530 177.584 0.023 0.000 1.516 229 A CA 0.832 52.881 52.037 0.021 0.000 0.837 229 A CB -2.139 16.870 19.000 0.015 0.000 0.998 229 A HN 0.963 nan 8.150 nan 0.000 0.466 230 S N -0.903 114.815 115.700 0.029 0.000 2.596 230 S HA 0.217 4.687 4.470 -0.000 0.000 0.298 230 S C 0.911 175.525 174.600 0.023 0.000 1.255 230 S CA 0.402 58.619 58.200 0.029 0.000 1.083 230 S CB 0.784 64.006 63.200 0.035 0.000 0.837 230 S HN 0.550 nan 8.310 nan 0.000 0.499 231 K N 2.563 122.975 120.400 0.020 0.000 2.217 231 K HA -0.023 4.297 4.320 -0.000 0.000 0.202 231 K C 0.991 177.601 176.600 0.016 0.000 1.051 231 K CA 0.981 57.277 56.287 0.016 0.000 0.952 231 K CB -0.146 32.362 32.500 0.014 0.000 0.736 231 K HN 0.907 nan 8.250 nan 0.000 0.453 232 R N -1.083 119.428 120.500 0.018 0.000 2.764 232 R HA 0.273 4.613 4.340 -0.000 0.000 0.276 232 R C -1.209 175.103 176.300 0.021 0.000 1.021 232 R CA -0.913 55.197 56.100 0.018 0.000 0.870 232 R CB 0.903 31.212 30.300 0.015 0.000 1.293 232 R HN -0.032 nan 8.270 nan 0.000 0.469 233 T N -2.655 111.910 114.554 0.020 0.000 2.812 233 T HA 0.786 5.136 4.350 -0.000 0.000 0.294 233 T C 0.487 175.198 174.700 0.018 0.000 1.159 233 T CA -0.307 61.806 62.100 0.022 0.000 1.008 233 T CB 1.289 70.171 68.868 0.024 0.000 1.289 233 T HN 1.678 nan 8.240 nan 0.000 0.514 234 G N 0.574 109.385 108.800 0.019 0.000 2.855 234 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.352 234 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.352 234 G C 0.233 175.143 174.900 0.016 0.000 1.415 234 G CA 0.162 45.272 45.100 0.016 0.000 0.871 234 G HN 0.948 nan 8.290 nan 0.000 0.543 235 R N 0.264 120.772 120.500 0.014 0.000 2.142 235 R HA 0.267 4.606 4.340 -0.000 0.000 0.204 235 R C 1.868 178.175 176.300 0.011 0.000 1.059 235 R CA 0.443 56.551 56.100 0.013 0.000 1.055 235 R CB -0.198 30.110 30.300 0.014 0.000 0.976 235 R HN 0.914 nan 8.270 nan 0.000 0.483 236 G N 0.650 109.456 108.800 0.010 0.000 2.594 236 G HA2 0.392 4.352 3.960 -0.000 0.000 0.243 236 G HA3 0.392 4.352 3.960 -0.000 0.000 0.243 236 G C 0.250 175.155 174.900 0.008 0.000 1.229 236 G CA 0.457 45.562 45.100 0.008 0.000 0.843 236 G HN 0.456 nan 8.290 nan 0.000 0.578 237 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 0.007 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925