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 1yi2_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 -0.014 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 2 R N 0.086 120.579 120.500 -0.012 0.000 2.720 2 R HA 0.563 4.903 4.340 -0.000 0.000 0.272 2 R C 0.115 176.403 176.300 -0.020 0.000 0.991 2 R CA -0.973 55.121 56.100 -0.010 0.000 1.010 2 R CB 1.206 31.506 30.300 0.001 0.000 1.141 2 R HN 0.411 nan 8.270 nan 0.000 0.494 3 R N 2.305 122.792 120.500 -0.021 0.000 2.623 3 R HA 0.075 4.415 4.340 -0.000 0.000 0.271 3 R C 0.705 176.988 176.300 -0.027 0.000 1.043 3 R CA 0.046 56.125 56.100 -0.035 0.000 1.083 3 R CB -0.236 30.042 30.300 -0.037 0.000 0.974 3 R HN 0.618 nan 8.270 nan 0.000 0.436 4 I N -1.237 119.306 120.570 -0.045 0.000 3.156 4 I HA 0.008 4.178 4.170 -0.000 0.000 0.306 4 I C 1.618 177.730 176.117 -0.009 0.000 1.048 4 I CA -0.615 60.675 61.300 -0.017 0.000 1.207 4 I CB 0.532 38.496 38.000 -0.060 0.000 1.456 4 I HN 0.560 nan 8.210 nan 0.000 0.616 5 Q N 1.970 121.791 119.800 0.035 0.000 2.096 5 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 5 Q C 1.961 177.925 176.000 -0.061 0.000 0.982 5 Q CA 2.266 58.087 55.803 0.031 0.000 0.850 5 Q CB -0.444 28.348 28.738 0.091 0.000 0.901 5 Q HN 1.052 nan 8.270 nan 0.000 0.422 6 G N -0.017 108.753 108.800 -0.049 0.000 2.479 6 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.220 6 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.220 6 G C 1.109 175.922 174.900 -0.146 0.000 1.115 6 G CA 0.682 45.728 45.100 -0.090 0.000 0.757 6 G HN 0.423 nan 8.290 nan 0.000 0.560 7 Q N -0.747 118.972 119.800 -0.134 0.000 2.250 7 Q HA 0.082 4.422 4.340 -0.000 0.000 0.200 7 Q C 2.779 178.662 176.000 -0.195 0.000 0.941 7 Q CA 0.274 55.994 55.803 -0.137 0.000 0.872 7 Q CB 0.064 28.745 28.738 -0.094 0.000 0.965 7 Q HN 0.181 nan 8.270 nan 0.000 0.480 8 R N 0.781 121.137 120.500 -0.240 0.000 2.092 8 R HA -0.023 4.317 4.340 -0.000 0.000 0.231 8 R C 2.013 177.874 176.300 -0.732 0.000 1.119 8 R CA 1.103 57.013 56.100 -0.318 0.000 0.970 8 R CB -0.206 30.004 30.300 -0.151 0.000 0.864 8 R HN 0.155 nan 8.270 nan 0.000 0.440 9 R N -0.835 119.074 120.500 -0.986 0.000 2.115 9 R HA -0.143 4.197 4.340 -0.000 0.000 0.239 9 R C 2.277 178.299 176.300 -0.462 0.000 1.133 9 R CA 1.763 57.236 56.100 -1.045 0.000 0.935 9 R CB -1.022 28.971 30.300 -0.511 0.000 0.853 9 R HN 0.423 nan 8.270 nan 0.000 0.433 10 G N 1.064 109.699 108.800 -0.274 0.000 2.503 10 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.221 10 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.221 10 G C 1.296 176.133 174.900 -0.105 0.000 1.131 10 G CA 0.950 45.963 45.100 -0.145 0.000 0.756 10 G HN 0.345 nan 8.290 nan 0.000 0.572 11 R N 0.151 120.578 120.500 -0.122 0.000 2.249 11 R HA 0.037 4.377 4.340 -0.000 0.000 0.230 11 R C 1.897 178.193 176.300 -0.007 0.000 1.121 11 R CA 0.488 56.556 56.100 -0.053 0.000 0.997 11 R CB -0.385 29.892 30.300 -0.038 0.000 0.867 11 R HN 0.454 nan 8.270 nan 0.000 0.465 12 G N 1.814 110.614 108.800 -0.000 0.000 2.273 12 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.280 12 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.280 12 G C 0.289 175.260 174.900 0.117 0.000 1.047 12 G CA 0.551 45.691 45.100 0.066 0.000 0.869 12 G HN 0.475 nan 8.290 nan 0.000 0.502 13 T N -2.730 111.944 114.554 0.201 0.000 2.788 13 T HA 0.607 4.957 4.350 -0.000 0.000 0.287 13 T C 1.650 176.441 174.700 0.152 0.000 1.007 13 T CA 0.673 62.879 62.100 0.176 0.000 1.005 13 T CB 1.571 70.565 68.868 0.210 0.000 1.012 13 T HN 0.739 nan 8.240 nan 0.000 0.530 14 S N 0.694 116.432 115.700 0.063 0.000 2.377 14 S HA -0.221 4.249 4.470 -0.000 0.000 0.224 14 S C 2.156 176.733 174.600 -0.039 0.000 1.042 14 S CA 2.413 60.619 58.200 0.010 0.000 1.086 14 S CB -1.547 61.644 63.200 -0.015 0.000 0.995 14 S HN 0.872 nan 8.310 nan 0.000 0.428 15 T N 0.910 115.381 114.554 -0.139 0.000 2.718 15 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 15 T C 1.229 175.654 174.700 -0.458 0.000 1.033 15 T CA 2.076 63.959 62.100 -0.362 0.000 1.151 15 T CB -0.563 67.927 68.868 -0.630 0.000 0.853 15 T HN 0.552 nan 8.240 nan 0.000 0.466 16 F N 0.072 120.031 119.950 0.015 0.000 2.746 16 F HA 0.306 4.833 4.527 -0.000 0.000 0.297 16 F C 1.507 177.317 175.800 0.016 0.000 1.113 16 F CA -0.391 57.620 58.000 0.018 0.000 1.367 16 F CB 0.039 39.049 39.000 0.016 0.000 1.111 16 F HN -0.187 nan 8.300 nan 0.000 0.590 17 R N 0.943 121.524 120.500 0.135 0.000 2.615 17 R HA 0.542 4.882 4.340 -0.000 0.000 0.270 17 R C 0.074 176.396 176.300 0.037 0.000 1.081 17 R CA -0.280 55.869 56.100 0.082 0.000 1.154 17 R CB 0.657 30.990 30.300 0.054 0.000 1.063 17 R HN 0.090 nan 8.270 nan 0.000 0.519 18 A N 3.125 125.957 122.820 0.018 0.000 2.316 18 A HA 0.291 4.611 4.320 -0.000 0.000 0.284 18 A C -1.854 175.626 177.584 -0.174 0.000 1.115 18 A CA -1.430 50.584 52.037 -0.038 0.000 0.812 18 A CB 0.269 19.290 19.000 0.034 0.000 1.064 18 A HN 0.566 nan 8.150 nan 0.000 0.489 19 P HA 0.029 nan 4.420 nan 0.000 0.249 19 P C 0.734 177.610 177.300 -0.707 0.000 1.686 19 P CA 0.216 63.101 63.100 -0.359 0.000 0.873 19 P CB -0.268 31.235 31.700 -0.329 0.000 1.828 20 S N 1.519 116.872 115.700 -0.578 0.000 2.408 20 S HA -0.247 4.223 4.470 -0.000 0.000 0.241 20 S C 1.808 176.236 174.600 -0.287 0.000 1.080 20 S CA 2.065 59.972 58.200 -0.490 0.000 1.109 20 S CB -1.340 61.792 63.200 -0.113 0.000 0.966 20 S HN 0.637 nan 8.310 nan 0.000 0.449 21 H N 0.585 119.543 119.070 -0.186 0.000 2.541 21 H HA 0.091 4.647 4.556 -0.000 0.000 0.289 21 H C 1.573 176.863 175.328 -0.064 0.000 1.054 21 H CA 1.065 57.060 56.048 -0.088 0.000 1.250 21 H CB -0.342 29.381 29.762 -0.065 0.000 1.369 21 H HN 0.359 nan 8.280 nan 0.000 0.578 22 R N -0.358 119.774 120.500 -0.614 0.000 2.362 22 R HA 0.187 4.527 4.340 -0.000 0.000 0.227 22 R C -0.261 176.029 176.300 -0.016 0.000 0.905 22 R CA -0.244 55.642 56.100 -0.356 0.000 1.067 22 R CB 0.464 30.496 30.300 -0.446 0.000 1.078 22 R HN 0.308 nan 8.270 nan 0.000 0.516 23 Y N 0.359 120.590 120.300 -0.115 0.000 2.307 23 Y HA 0.081 4.631 4.550 -0.000 0.000 0.324 23 Y C 1.420 177.290 175.900 -0.049 0.000 1.238 23 Y CA -0.626 57.430 58.100 -0.073 0.000 1.280 23 Y CB 1.410 39.836 38.460 -0.057 0.000 1.248 23 Y HN -0.155 nan 8.280 nan 0.000 0.508 24 K N 1.887 122.343 120.400 0.093 0.000 2.063 24 K HA 0.250 4.570 4.320 -0.000 0.000 0.204 24 K C -0.150 176.462 176.600 0.019 0.000 1.039 24 K CA 0.699 57.006 56.287 0.032 0.000 0.957 24 K CB 0.227 32.721 32.500 -0.010 0.000 0.764 24 K HN 0.612 nan 8.250 nan 0.000 0.447 25 A N 1.013 123.824 122.820 -0.016 0.000 2.574 25 A HA 0.209 4.529 4.320 -0.000 0.000 0.297 25 A C -1.790 175.771 177.584 -0.038 0.000 1.062 25 A CA -0.719 51.309 52.037 -0.014 0.000 0.686 25 A CB 1.495 20.487 19.000 -0.014 0.000 1.285 25 A HN 0.133 nan 8.150 nan 0.000 0.403 26 D N 2.660 123.047 120.400 -0.022 0.000 2.483 26 D HA 0.265 4.905 4.640 -0.000 0.000 0.220 26 D C -0.189 176.078 176.300 -0.055 0.000 1.173 26 D CA -0.001 53.976 54.000 -0.037 0.000 0.964 26 D CB -0.201 40.588 40.800 -0.019 0.000 1.046 26 D HN 0.464 nan 8.370 nan 0.000 0.517 27 L N 3.309 124.486 121.223 -0.076 0.000 2.615 27 L HA 0.085 4.425 4.340 -0.000 0.000 0.271 27 L C 0.793 177.589 176.870 -0.124 0.000 1.183 27 L CA 0.704 55.493 54.840 -0.085 0.000 0.933 27 L CB 0.043 42.045 42.059 -0.095 0.000 1.199 27 L HN 0.242 nan 8.230 nan 0.000 0.487 28 E N 1.740 121.872 120.200 -0.115 0.000 2.366 28 E HA 0.343 4.693 4.350 -0.000 0.000 0.278 28 E C -1.105 175.433 176.600 -0.104 0.000 0.923 28 E CA -1.037 55.266 56.400 -0.162 0.000 0.761 28 E CB 1.850 31.491 29.700 -0.099 0.000 1.231 28 E HN 0.431 nan 8.360 nan 0.000 0.443 29 H N 1.504 120.556 119.070 -0.031 0.000 2.871 29 H HA 0.132 4.688 4.556 -0.000 0.000 0.355 29 H C 0.430 175.720 175.328 -0.062 0.000 1.092 29 H CA 0.473 56.502 56.048 -0.031 0.000 1.420 29 H CB 0.527 30.273 29.762 -0.027 0.000 1.400 29 H HN 0.216 nan 8.280 nan 0.000 0.604 30 R N 1.544 122.068 120.500 0.040 0.000 2.707 30 R HA 0.150 4.490 4.340 -0.000 0.000 0.270 30 R C 0.061 176.318 176.300 -0.071 0.000 1.083 30 R CA -0.237 55.802 56.100 -0.102 0.000 1.182 30 R CB 0.635 30.747 30.300 -0.314 0.000 1.084 30 R HN 0.507 nan 8.270 nan 0.000 0.528 31 K N 1.047 121.391 120.400 -0.093 0.000 2.265 31 K HA 0.318 4.638 4.320 -0.000 0.000 0.267 31 K C -1.141 175.410 176.600 -0.081 0.000 0.994 31 K CA -0.475 55.773 56.287 -0.065 0.000 0.860 31 K CB 1.967 34.438 32.500 -0.049 0.000 1.099 31 K HN 0.166 nan 8.250 nan 0.000 0.448 32 V N 3.780 123.656 119.914 -0.063 0.000 2.409 32 V HA 0.045 4.165 4.120 -0.000 0.000 0.291 32 V C 0.547 176.619 176.094 -0.036 0.000 1.020 32 V CA -0.690 61.576 62.300 -0.057 0.000 0.848 32 V CB 1.329 33.120 31.823 -0.053 0.000 0.990 32 V HN 0.764 nan 8.190 nan 0.000 0.430 33 E N 2.330 122.511 120.200 -0.031 0.000 2.136 33 E HA -0.142 4.208 4.350 -0.000 0.000 0.202 33 E C 0.726 177.316 176.600 -0.017 0.000 1.019 33 E CA 1.896 58.283 56.400 -0.021 0.000 0.819 33 E CB 0.058 29.747 29.700 -0.017 0.000 0.739 33 E HN 0.808 nan 8.360 nan 0.000 0.458 34 D N -5.038 115.352 120.400 -0.016 0.000 3.205 34 D HA 0.131 4.771 4.640 -0.000 0.000 0.345 34 D C 0.723 177.017 176.300 -0.009 0.000 1.465 34 D CA 0.499 54.492 54.000 -0.012 0.000 0.782 34 D CB -0.180 40.616 40.800 -0.008 0.000 1.372 34 D HN 0.247 nan 8.370 nan 0.000 0.479 35 G N 1.045 109.843 108.800 -0.004 0.000 3.444 35 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.222 35 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.222 35 G C 0.631 175.532 174.900 0.002 0.000 1.358 35 G CA 1.807 46.907 45.100 -0.000 0.000 0.880 35 G HN 1.604 nan 8.290 nan 0.000 0.555 36 D N -2.447 117.953 120.400 0.001 0.000 2.458 36 D HA -0.235 4.405 4.640 -0.000 0.000 0.173 36 D C 1.949 178.260 176.300 0.018 0.000 0.913 36 D CA 2.609 56.613 54.000 0.006 0.000 0.996 36 D CB -1.762 39.042 40.800 0.006 0.000 1.052 36 D HN 1.890 nan 8.370 nan 0.000 0.478 37 V N -0.795 119.129 119.914 0.017 0.000 2.613 37 V HA -0.106 4.014 4.120 -0.000 0.000 0.259 37 V C 1.549 177.671 176.094 0.047 0.000 1.099 37 V CA 1.186 63.502 62.300 0.027 0.000 1.115 37 V CB -0.930 30.905 31.823 0.021 0.000 0.686 37 V HN 0.401 nan 8.190 nan 0.000 0.481 38 I N 2.159 122.759 120.570 0.050 0.000 2.662 38 I HA 0.489 4.659 4.170 -0.000 0.000 0.285 38 I C 0.487 176.710 176.117 0.178 0.000 1.161 38 I CA 1.115 62.473 61.300 0.097 0.000 1.415 38 I CB -0.325 37.690 38.000 0.026 0.000 1.385 38 I HN 0.567 nan 8.210 nan 0.000 0.552 39 A N 4.931 127.901 122.820 0.251 0.000 2.609 39 A HA 0.933 5.253 4.320 -0.000 0.000 0.291 39 A C -0.343 177.315 177.584 0.124 0.000 1.096 39 A CA -0.088 52.065 52.037 0.192 0.000 0.684 39 A CB 1.947 20.992 19.000 0.075 0.000 1.282 39 A HN 0.805 nan 8.150 nan 0.000 0.412 40 G N -0.861 107.825 108.800 -0.191 0.000 2.649 40 G HA2 0.633 4.593 3.960 -0.000 0.000 0.290 40 G HA3 0.633 4.593 3.960 -0.000 0.000 0.290 40 G C -1.238 173.456 174.900 -0.343 0.000 1.426 40 G CA -0.255 44.564 45.100 -0.468 0.000 0.794 40 G HN 0.853 nan 8.290 nan 0.000 0.483 41 T N 0.447 114.825 114.554 -0.292 0.000 2.807 41 T HA 0.468 4.818 4.350 -0.000 0.000 0.279 41 T C 0.122 174.717 174.700 -0.175 0.000 0.993 41 T CA -0.305 61.685 62.100 -0.183 0.000 0.970 41 T CB 1.729 70.531 68.868 -0.110 0.000 0.950 41 T HN 0.460 nan 8.240 nan 0.000 0.441 42 V N 4.432 124.268 119.914 -0.130 0.000 2.458 42 V HA 0.019 4.139 4.120 -0.000 0.000 0.287 42 V C 1.219 177.271 176.094 -0.071 0.000 1.009 42 V CA 0.356 62.599 62.300 -0.096 0.000 1.091 42 V CB 0.582 32.366 31.823 -0.065 0.000 0.960 42 V HN 0.844 nan 8.190 nan 0.000 0.476 43 V N 2.988 122.864 119.914 -0.063 0.000 3.125 43 V HA 0.206 4.326 4.120 -0.000 0.000 0.249 43 V C 0.459 176.537 176.094 -0.027 0.000 1.113 43 V CA 1.073 63.348 62.300 -0.042 0.000 1.106 43 V CB 0.240 32.041 31.823 -0.037 0.000 0.768 43 V HN 1.002 nan 8.190 nan 0.000 0.468 44 D N -1.680 118.705 120.400 -0.024 0.000 2.671 44 D HA 0.342 4.982 4.640 -0.000 0.000 0.273 44 D C -1.915 174.379 176.300 -0.010 0.000 1.264 44 D CA -0.380 53.612 54.000 -0.013 0.000 0.788 44 D CB 2.020 42.816 40.800 -0.006 0.000 1.324 44 D HN -0.173 nan 8.370 nan 0.000 0.424 45 I N 2.206 122.775 120.570 -0.003 0.000 2.411 45 I HA 0.316 4.486 4.170 -0.000 0.000 0.284 45 I C 0.179 176.304 176.117 0.014 0.000 1.012 45 I CA -0.416 60.885 61.300 0.002 0.000 1.119 45 I CB 1.158 39.159 38.000 0.002 0.000 1.261 45 I HN 0.325 nan 8.210 nan 0.000 0.448 46 E N 3.465 123.675 120.200 0.017 0.000 2.264 46 E HA 0.402 4.752 4.350 -0.000 0.000 0.260 46 E C -0.989 175.646 176.600 0.059 0.000 0.961 46 E CA -0.923 55.500 56.400 0.037 0.000 0.834 46 E CB 1.950 31.664 29.700 0.024 0.000 1.230 46 E HN 0.466 nan 8.360 nan 0.000 0.412 47 H N 0.515 119.575 119.070 -0.017 0.000 2.527 47 H HA 0.148 4.704 4.556 -0.000 0.000 0.321 47 H C -1.210 174.101 175.328 -0.029 0.000 1.087 47 H CA -0.442 55.593 56.048 -0.022 0.000 1.337 47 H CB 0.942 30.693 29.762 -0.018 0.000 1.440 47 H HN 0.248 nan 8.280 nan 0.000 0.490 48 D N 5.660 125.698 120.400 -0.603 0.000 2.412 48 D HA 0.193 4.833 4.640 -0.000 0.000 0.224 48 D C -1.872 174.022 176.300 -0.677 0.000 1.093 48 D CA -2.643 51.066 54.000 -0.484 0.000 0.850 48 D CB 1.588 42.203 40.800 -0.309 0.000 1.046 48 D HN 0.417 nan 8.370 nan 0.000 0.507 49 P HA -0.085 nan 4.420 nan 0.000 0.219 49 P C 0.709 177.883 177.300 -0.209 0.000 1.146 49 P CA 0.912 63.907 63.100 -0.175 0.000 0.808 49 P CB 0.319 32.060 31.700 0.068 0.000 0.779 50 A N -0.733 121.769 122.820 -0.530 0.000 2.178 50 A HA 0.031 4.351 4.320 -0.000 0.000 0.211 50 A C 1.814 179.192 177.584 -0.343 0.000 1.157 50 A CA 0.666 52.267 52.037 -0.727 0.000 0.780 50 A CB -0.321 17.887 19.000 -1.320 0.000 0.828 50 A HN 0.126 nan 8.150 nan 0.000 0.476 51 R N -1.548 118.787 120.500 -0.276 0.000 2.541 51 R HA 0.234 4.574 4.340 -0.000 0.000 0.332 51 R C 0.099 176.332 176.300 -0.110 0.000 0.951 51 R CA 0.514 56.514 56.100 -0.167 0.000 1.136 51 R CB 0.332 30.536 30.300 -0.161 0.000 1.449 51 R HN 0.221 nan 8.270 nan 0.000 0.531 52 S N 0.536 116.160 115.700 -0.126 0.000 3.614 52 S HA -0.207 4.263 4.470 -0.000 0.000 0.360 52 S C -0.191 174.417 174.600 0.014 0.000 1.023 52 S CA 0.835 59.048 58.200 0.022 0.000 1.114 52 S CB -1.075 62.167 63.200 0.069 0.000 0.907 52 S HN 0.655 nan 8.310 nan 0.000 0.470 53 A N 0.629 123.401 122.820 -0.081 0.000 2.587 53 A HA 0.858 5.178 4.320 -0.000 0.000 0.293 53 A C -2.914 174.636 177.584 -0.056 0.000 1.087 53 A CA -1.707 50.310 52.037 -0.034 0.000 0.692 53 A CB 1.456 20.428 19.000 -0.046 0.000 1.291 53 A HN 0.120 nan 8.150 nan 0.000 0.407 54 P HA 0.408 nan 4.420 nan 0.000 0.275 54 P C -0.696 176.586 177.300 -0.030 0.000 1.228 54 P CA -0.014 63.086 63.100 -0.000 0.000 0.786 54 P CB 1.535 33.247 31.700 0.020 0.000 0.927 55 V N 1.523 121.419 119.914 -0.030 0.000 2.962 55 V HA 0.697 4.817 4.120 -0.000 0.000 0.313 55 V C -0.874 175.212 176.094 -0.013 0.000 1.099 55 V CA -0.973 61.308 62.300 -0.031 0.000 0.971 55 V CB 2.186 33.976 31.823 -0.055 0.000 1.028 55 V HN 0.779 nan 8.190 nan 0.000 0.430 56 A N 4.059 126.874 122.820 -0.007 0.000 2.318 56 A HA 0.909 5.229 4.320 -0.000 0.000 0.324 56 A C -0.010 177.572 177.584 -0.003 0.000 1.170 56 A CA -0.044 51.989 52.037 -0.006 0.000 0.810 56 A CB 1.241 20.236 19.000 -0.009 0.000 1.198 56 A HN 1.636 nan 8.150 nan 0.000 0.484 57 A N 2.087 124.902 122.820 -0.009 0.000 2.366 57 A HA 0.600 4.920 4.320 -0.000 0.000 0.272 57 A C -0.331 177.231 177.584 -0.037 0.000 1.135 57 A CA -0.190 51.843 52.037 -0.007 0.000 0.804 57 A CB 0.203 19.200 19.000 -0.005 0.000 1.064 57 A HN 1.139 nan 8.150 nan 0.000 0.499 58 V N 3.003 122.890 119.914 -0.045 0.000 2.709 58 V HA 0.327 4.447 4.120 -0.000 0.000 0.308 58 V C -0.257 175.723 176.094 -0.190 0.000 1.062 58 V CA -0.627 61.569 62.300 -0.173 0.000 0.901 58 V CB 1.952 33.596 31.823 -0.298 0.000 1.003 58 V HN 0.988 nan 8.190 nan 0.000 0.425 59 E N 3.343 123.399 120.200 -0.240 0.000 2.109 59 E HA 0.485 4.835 4.350 -0.000 0.000 0.278 59 E C -1.355 175.096 176.600 -0.248 0.000 0.954 59 E CA -0.311 56.008 56.400 -0.134 0.000 0.779 59 E CB 1.500 31.161 29.700 -0.066 0.000 1.093 59 E HN 0.480 nan 8.360 nan 0.000 0.401 60 F N 1.182 121.135 119.950 0.005 0.000 2.378 60 F HA 0.136 4.663 4.527 -0.000 0.000 0.325 60 F C 1.799 177.601 175.800 0.003 0.000 1.097 60 F CA -0.298 57.704 58.000 0.004 0.000 1.079 60 F CB 0.836 39.839 39.000 0.005 0.000 1.240 60 F HN 0.525 nan 8.300 nan 0.000 0.519 61 E N 0.331 120.647 120.200 0.194 0.000 2.130 61 E HA -0.232 4.118 4.350 -0.000 0.000 0.196 61 E C 0.820 177.477 176.600 0.094 0.000 0.998 61 E CA 1.568 58.033 56.400 0.107 0.000 0.806 61 E CB -0.216 29.539 29.700 0.092 0.000 0.738 61 E HN 0.563 nan 8.360 nan 0.000 0.459 62 D N -0.775 119.693 120.400 0.115 0.000 2.413 62 D HA 0.040 4.680 4.640 -0.000 0.000 0.237 62 D C 1.154 177.497 176.300 0.072 0.000 1.171 62 D CA 0.623 54.666 54.000 0.071 0.000 0.839 62 D CB 0.216 41.043 40.800 0.044 0.000 0.950 62 D HN 0.272 nan 8.370 nan 0.000 0.499 63 G N 0.588 109.440 108.800 0.086 0.000 2.284 63 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.261 63 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.261 63 G C 0.057 175.014 174.900 0.095 0.000 0.997 63 G CA 0.163 45.307 45.100 0.073 0.000 0.621 63 G HN 0.468 nan 8.290 nan 0.000 0.534 64 D N 0.889 121.366 120.400 0.128 0.000 2.434 64 D HA 0.315 4.955 4.640 -0.000 0.000 0.252 64 D C 0.733 177.170 176.300 0.228 0.000 1.185 64 D CA 0.416 54.502 54.000 0.143 0.000 0.886 64 D CB 0.761 41.613 40.800 0.086 0.000 1.148 64 D HN 0.343 nan 8.370 nan 0.000 0.483 65 R N 2.992 123.579 120.500 0.146 0.000 2.310 65 R HA 0.399 4.739 4.340 -0.000 0.000 0.324 65 R C -0.981 175.395 176.300 0.126 0.000 0.955 65 R CA -0.444 55.732 56.100 0.128 0.000 0.830 65 R CB 0.584 30.924 30.300 0.068 0.000 1.154 65 R HN 0.360 nan 8.270 nan 0.000 0.458 66 R N 3.724 124.322 120.500 0.164 0.000 2.604 66 R HA 0.405 4.745 4.340 -0.000 0.000 0.270 66 R C -0.840 175.529 176.300 0.114 0.000 1.052 66 R CA -0.864 55.314 56.100 0.131 0.000 0.902 66 R CB 1.736 32.123 30.300 0.146 0.000 1.233 66 R HN 0.382 nan 8.270 nan 0.000 0.455 67 L N 2.813 124.074 121.223 0.064 0.000 2.417 67 L HA 0.463 4.803 4.340 -0.000 0.000 0.268 67 L C -0.003 176.898 176.870 0.051 0.000 1.158 67 L CA -0.154 54.710 54.840 0.041 0.000 0.819 67 L CB 0.662 42.727 42.059 0.010 0.000 1.112 67 L HN 0.519 nan 8.230 nan 0.000 0.458 68 I N 2.369 122.965 120.570 0.043 0.000 2.730 68 I HA 0.217 4.387 4.170 -0.000 0.000 0.298 68 I C -0.685 175.444 176.117 0.019 0.000 1.089 68 I CA -0.934 60.398 61.300 0.054 0.000 1.041 68 I CB 2.113 40.179 38.000 0.110 0.000 1.235 68 I HN 0.333 nan 8.210 nan 0.000 0.423 69 L N 6.503 127.731 121.223 0.008 0.000 2.638 69 L HA 0.228 4.568 4.340 -0.000 0.000 0.273 69 L C 0.112 176.991 176.870 0.015 0.000 1.147 69 L CA 0.395 55.229 54.840 -0.009 0.000 0.941 69 L CB -0.157 41.888 42.059 -0.024 0.000 1.251 69 L HN 0.675 nan 8.230 nan 0.000 0.479 70 A N 8.516 131.338 122.820 0.003 0.000 2.354 70 A HA 0.620 4.939 4.320 -0.000 0.000 0.281 70 A C -2.232 175.358 177.584 0.010 0.000 1.174 70 A CA -1.064 50.978 52.037 0.008 0.000 0.828 70 A CB -0.050 18.950 19.000 -0.000 0.000 1.099 70 A HN 0.638 nan 8.150 nan 0.000 0.516 71 P HA 0.261 nan 4.420 nan 0.000 0.282 71 P C -0.216 177.090 177.300 0.010 0.000 1.287 71 P CA -0.676 62.435 63.100 0.018 0.000 0.792 71 P CB 0.551 32.266 31.700 0.025 0.000 1.163 72 E N -0.230 119.975 120.200 0.009 0.000 2.366 72 E HA 0.334 4.684 4.350 -0.000 0.000 0.266 72 E C 0.673 177.276 176.600 0.004 0.000 1.051 72 E CA 0.324 56.727 56.400 0.005 0.000 0.884 72 E CB -0.382 29.321 29.700 0.005 0.000 1.006 72 E HN 0.696 nan 8.360 nan 0.000 0.417 73 G N 2.334 111.135 108.800 0.002 0.000 2.175 73 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.244 73 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.244 73 G C -0.031 174.868 174.900 -0.002 0.000 0.982 73 G CA 0.101 45.201 45.100 -0.000 0.000 0.641 73 G HN 0.489 nan 8.290 nan 0.000 0.527 74 V N 1.176 121.088 119.914 -0.002 0.000 2.461 74 V HA 0.707 4.827 4.120 -0.000 0.000 0.275 74 V C 0.992 177.081 176.094 -0.010 0.000 1.047 74 V CA 0.466 62.763 62.300 -0.006 0.000 0.955 74 V CB 1.240 33.060 31.823 -0.005 0.000 0.988 74 V HN 0.836 nan 8.190 nan 0.000 0.471 75 G N 2.991 111.783 108.800 -0.014 0.000 2.630 75 G HA2 0.604 4.564 3.960 -0.000 0.000 0.296 75 G HA3 0.604 4.564 3.960 -0.000 0.000 0.296 75 G C -0.805 174.083 174.900 -0.021 0.000 1.285 75 G CA -0.780 44.311 45.100 -0.015 0.000 0.958 75 G HN 0.525 nan 8.290 nan 0.000 0.479 76 V N 0.676 120.578 119.914 -0.020 0.000 2.788 76 V HA 0.393 4.513 4.120 -0.000 0.000 0.307 76 V C 1.758 177.836 176.094 -0.027 0.000 1.069 76 V CA 1.922 64.207 62.300 -0.025 0.000 1.173 76 V CB 0.491 32.302 31.823 -0.020 0.000 0.925 76 V HN 2.045 nan 8.190 nan 0.000 0.492 77 G N 3.486 112.266 108.800 -0.034 0.000 2.358 77 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.224 77 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.224 77 G C -0.041 174.837 174.900 -0.037 0.000 1.073 77 G CA 0.110 45.190 45.100 -0.032 0.000 0.635 77 G HN 0.748 nan 8.290 nan 0.000 0.509 78 D N 1.409 121.787 120.400 -0.036 0.000 2.443 78 D HA 0.432 5.072 4.640 -0.000 0.000 0.234 78 D C 0.491 176.759 176.300 -0.053 0.000 1.172 78 D CA 0.812 54.790 54.000 -0.037 0.000 0.878 78 D CB 0.591 41.372 40.800 -0.031 0.000 1.204 78 D HN 0.542 nan 8.370 nan 0.000 0.453 79 E N 1.258 121.430 120.200 -0.046 0.000 2.176 79 E HA 0.406 4.756 4.350 -0.000 0.000 0.267 79 E C -1.140 175.431 176.600 -0.047 0.000 0.893 79 E CA -0.621 55.744 56.400 -0.059 0.000 0.761 79 E CB 0.700 30.375 29.700 -0.042 0.000 1.133 79 E HN 0.327 nan 8.360 nan 0.000 0.409 80 L N 2.869 124.051 121.223 -0.068 0.000 2.322 80 L HA 0.509 4.849 4.340 -0.000 0.000 0.269 80 L C -0.111 176.766 176.870 0.012 0.000 1.012 80 L CA -0.894 53.930 54.840 -0.027 0.000 0.815 80 L CB 1.856 43.898 42.059 -0.028 0.000 1.295 80 L HN 0.533 nan 8.230 nan 0.000 0.438 81 Q N 0.882 120.712 119.800 0.050 0.000 2.423 81 Q HA 0.695 5.035 4.340 -0.000 0.000 0.278 81 Q C -1.597 174.457 176.000 0.091 0.000 1.097 81 Q CA -0.863 54.989 55.803 0.081 0.000 0.809 81 Q CB 3.440 32.205 28.738 0.046 0.000 1.391 81 Q HN 0.308 nan 8.270 nan 0.000 0.428 82 V N 0.702 120.678 119.914 0.103 0.000 2.524 82 V HA 0.901 5.021 4.120 -0.000 0.000 0.297 82 V C -0.052 176.049 176.094 0.013 0.000 1.035 82 V CA -0.336 61.993 62.300 0.049 0.000 0.867 82 V CB 1.338 33.198 31.823 0.061 0.000 1.004 82 V HN 0.983 nan 8.190 nan 0.000 0.426 83 G N 2.509 111.302 108.800 -0.011 0.000 2.337 83 G HA2 0.317 4.277 3.960 -0.000 0.000 0.298 83 G HA3 0.317 4.277 3.960 -0.000 0.000 0.298 83 G C 0.005 174.898 174.900 -0.012 0.000 1.335 83 G CA 0.051 45.143 45.100 -0.013 0.000 0.875 83 G HN 0.452 nan 8.290 nan 0.000 0.579 84 V N 0.324 120.233 119.914 -0.008 0.000 2.407 84 V HA -0.070 4.050 4.120 -0.000 0.000 0.248 84 V C 2.585 178.681 176.094 0.003 0.000 1.055 84 V CA 2.639 64.938 62.300 -0.002 0.000 1.049 84 V CB -0.371 31.452 31.823 0.000 0.000 0.662 84 V HN 0.664 nan 8.190 nan 0.000 0.455 85 S N -0.197 115.505 115.700 0.004 0.000 2.575 85 S HA 0.408 4.878 4.470 -0.000 0.000 0.215 85 S C 1.090 175.694 174.600 0.008 0.000 0.966 85 S CA 0.264 58.468 58.200 0.006 0.000 0.911 85 S CB -0.180 63.024 63.200 0.007 0.000 0.780 85 S HN 0.584 nan 8.310 nan 0.000 0.514 86 A N 2.137 124.962 122.820 0.008 0.000 2.609 86 A HA 0.022 4.342 4.320 -0.000 0.000 0.232 86 A C 0.510 178.099 177.584 0.009 0.000 1.041 86 A CA 0.172 52.216 52.037 0.011 0.000 0.753 86 A CB 0.001 19.008 19.000 0.010 0.000 0.966 86 A HN 0.462 nan 8.150 nan 0.000 0.510 87 E N 0.391 120.597 120.200 0.010 0.000 2.422 87 E HA 0.163 4.513 4.350 -0.000 0.000 0.260 87 E C -0.454 176.150 176.600 0.007 0.000 1.108 87 E CA -0.052 56.352 56.400 0.007 0.000 0.943 87 E CB 0.279 29.982 29.700 0.006 0.000 0.961 87 E HN 0.538 nan 8.360 nan 0.000 0.443 88 I N 3.203 123.776 120.570 0.005 0.000 2.191 88 I HA 0.233 4.403 4.170 -0.000 0.000 0.289 88 I C -0.067 176.053 176.117 0.006 0.000 1.141 88 I CA -0.072 61.231 61.300 0.006 0.000 1.430 88 I CB -0.062 37.940 38.000 0.004 0.000 1.497 88 I HN 0.309 nan 8.210 nan 0.000 0.636 89 A N 5.662 128.486 122.820 0.008 0.000 2.485 89 A HA 0.843 5.163 4.320 -0.000 0.000 0.292 89 A C -2.791 174.799 177.584 0.010 0.000 1.147 89 A CA -1.761 50.280 52.037 0.007 0.000 0.750 89 A CB 1.182 20.185 19.000 0.004 0.000 1.331 89 A HN 0.140 nan 8.150 nan 0.000 0.419 90 P HA 0.336 nan 4.420 nan 0.000 0.264 90 P C 0.963 178.271 177.300 0.014 0.000 1.193 90 P CA 2.111 65.218 63.100 0.013 0.000 0.763 90 P CB 0.744 32.450 31.700 0.010 0.000 0.810 91 G N 2.126 110.939 108.800 0.021 0.000 2.254 91 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.225 91 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.225 91 G C 0.297 175.217 174.900 0.034 0.000 1.003 91 G CA -0.410 44.706 45.100 0.026 0.000 0.622 91 G HN 0.530 nan 8.290 nan 0.000 0.507 92 N N 1.115 119.830 118.700 0.025 0.000 2.524 92 N HA 0.596 5.336 4.740 -0.000 0.000 0.283 92 N C -0.339 175.177 175.510 0.009 0.000 1.142 92 N CA 0.513 53.577 53.050 0.024 0.000 0.984 92 N CB 1.238 39.736 38.487 0.017 0.000 1.155 92 N HN 0.168 nan 8.380 nan 0.000 0.467 93 T N 2.404 116.951 114.554 -0.011 0.000 2.792 93 T HA 0.680 5.030 4.350 -0.000 0.000 0.280 93 T C -0.470 174.171 174.700 -0.098 0.000 0.990 93 T CA -0.672 61.373 62.100 -0.093 0.000 0.960 93 T CB 0.068 68.814 68.868 -0.204 0.000 0.939 93 T HN 0.383 nan 8.240 nan 0.000 0.439 94 L N 1.078 122.246 121.223 -0.092 0.000 2.540 94 L HA 0.778 5.118 4.340 -0.000 0.000 0.256 94 L C -2.978 173.861 176.870 -0.051 0.000 1.001 94 L CA -2.983 51.821 54.840 -0.061 0.000 0.843 94 L CB 1.756 43.804 42.059 -0.020 0.000 1.436 94 L HN 0.234 nan 8.230 nan 0.000 0.410 95 P HA 0.060 nan 4.420 nan 0.000 0.266 95 P C 0.919 178.221 177.300 0.004 0.000 1.193 95 P CA -0.078 63.011 63.100 -0.019 0.000 0.770 95 P CB 1.116 32.809 31.700 -0.011 0.000 0.836 96 L N 1.959 123.177 121.223 -0.008 0.000 2.197 96 L HA -0.291 4.048 4.340 -0.000 0.000 0.215 96 L C 2.568 179.435 176.870 -0.005 0.000 1.095 96 L CA 2.010 56.839 54.840 -0.018 0.000 0.764 96 L CB -0.881 41.135 42.059 -0.071 0.000 0.897 96 L HN 0.441 nan 8.230 nan 0.000 0.436 97 A N -0.204 122.621 122.820 0.008 0.000 1.858 97 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 97 A C 2.053 179.831 177.584 0.324 0.000 1.190 97 A CA 1.448 53.575 52.037 0.148 0.000 0.617 97 A CB -0.311 18.730 19.000 0.069 0.000 0.827 97 A HN 0.366 nan 8.150 nan 0.000 0.443 98 E N 0.087 120.372 120.200 0.142 0.000 2.478 98 E HA 0.016 4.366 4.350 -0.000 0.000 0.198 98 E C 0.186 176.835 176.600 0.082 0.000 1.046 98 E CA 0.163 56.616 56.400 0.088 0.000 0.870 98 E CB -0.254 29.471 29.700 0.042 0.000 0.818 98 E HN 0.488 nan 8.360 nan 0.000 0.527 99 I N 3.835 124.489 120.570 0.139 0.000 2.365 99 I HA 0.150 4.320 4.170 -0.000 0.000 0.291 99 I C -2.130 174.046 176.117 0.098 0.000 1.004 99 I CA -2.572 58.792 61.300 0.108 0.000 1.311 99 I CB 0.758 38.824 38.000 0.110 0.000 1.401 99 I HN -0.256 nan 8.210 nan 0.000 0.491 100 P HA 0.153 nan 4.420 nan 0.000 0.276 100 P C -0.406 176.898 177.300 0.006 0.000 1.235 100 P CA -0.338 62.733 63.100 -0.048 0.000 0.772 100 P CB 0.656 32.334 31.700 -0.038 0.000 0.871 101 E N 1.322 121.508 120.200 -0.022 0.000 2.436 101 E HA 0.207 4.557 4.350 -0.000 0.000 0.262 101 E C 1.213 177.830 176.600 0.028 0.000 1.063 101 E CA 0.536 56.968 56.400 0.055 0.000 0.944 101 E CB -0.235 29.496 29.700 0.051 0.000 0.950 101 E HN 0.783 nan 8.360 nan 0.000 0.444 102 G N 0.609 109.431 108.800 0.036 0.000 2.179 102 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 102 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 102 G C 0.059 174.972 174.900 0.021 0.000 0.977 102 G CA 0.137 45.250 45.100 0.022 0.000 0.641 102 G HN 0.352 nan 8.290 nan 0.000 0.533 103 V N 1.451 121.383 119.914 0.029 0.000 2.427 103 V HA 0.513 4.633 4.120 -0.000 0.000 0.286 103 V C -1.855 174.257 176.094 0.030 0.000 1.034 103 V CA -1.815 60.501 62.300 0.027 0.000 0.893 103 V CB 1.896 33.736 31.823 0.028 0.000 0.982 103 V HN 0.060 nan 8.190 nan 0.000 0.452 104 P HA 0.300 nan 4.420 nan 0.000 0.271 104 P C -0.843 176.477 177.300 0.033 0.000 1.220 104 P CA 0.196 63.312 63.100 0.027 0.000 0.768 104 P CB 0.829 32.542 31.700 0.021 0.000 0.848 105 V N 3.055 122.993 119.914 0.040 0.000 3.102 105 V HA 0.691 4.811 4.120 -0.000 0.000 0.312 105 V C 0.195 176.326 176.094 0.061 0.000 1.135 105 V CA -0.476 61.855 62.300 0.051 0.000 1.022 105 V CB 2.154 34.012 31.823 0.057 0.000 1.056 105 V HN 0.849 nan 8.190 nan 0.000 0.436 106 C N 0.129 119.475 119.300 0.076 0.000 3.323 106 C HA 0.770 5.230 4.460 -0.000 0.000 0.324 106 C C 0.207 175.264 174.990 0.112 0.000 1.428 106 C CA -0.883 58.185 59.018 0.083 0.000 1.368 106 C CB 1.074 28.851 27.740 0.060 0.000 1.731 106 C HN 1.093 nan 8.230 nan 0.000 0.455 107 N N -0.118 118.636 118.700 0.090 0.000 2.686 107 N HA -0.152 4.588 4.740 -0.000 0.000 0.261 107 N C -0.471 175.127 175.510 0.147 0.000 1.001 107 N CA 0.806 53.892 53.050 0.060 0.000 0.764 107 N CB -0.939 37.564 38.487 0.026 0.000 0.898 107 N HN 0.825 nan 8.380 nan 0.000 0.544 108 V N 0.986 120.995 119.914 0.157 0.000 2.583 108 V HA 0.161 4.281 4.120 -0.000 0.000 0.287 108 V C 1.077 177.241 176.094 0.117 0.000 1.051 108 V CA -0.412 62.008 62.300 0.200 0.000 1.010 108 V CB 1.288 33.275 31.823 0.274 0.000 0.988 108 V HN 0.279 nan 8.190 nan 0.000 0.478 109 E N 2.078 122.352 120.200 0.122 0.000 2.349 109 E HA 0.195 4.545 4.350 -0.000 0.000 0.265 109 E C 0.706 177.337 176.600 0.051 0.000 1.064 109 E CA -0.113 56.301 56.400 0.023 0.000 0.886 109 E CB 1.281 31.024 29.700 0.072 0.000 1.036 109 E HN 0.659 nan 8.360 nan 0.000 0.413 110 S N 1.276 116.936 115.700 -0.066 0.000 2.398 110 S HA -0.026 4.444 4.470 -0.000 0.000 0.220 110 S C 0.799 175.450 174.600 0.085 0.000 1.046 110 S CA 0.258 58.519 58.200 0.102 0.000 0.953 110 S CB 0.335 63.505 63.200 -0.049 0.000 0.856 110 S HN 0.380 nan 8.310 nan 0.000 0.506 111 S N 2.496 118.208 115.700 0.020 0.000 2.473 111 S HA 0.545 5.015 4.470 -0.000 0.000 0.307 111 S C -2.932 171.678 174.600 0.015 0.000 1.094 111 S CA -2.054 56.159 58.200 0.021 0.000 1.070 111 S CB 1.436 64.640 63.200 0.006 0.000 1.019 111 S HN 0.232 nan 8.310 nan 0.000 0.480 112 P HA 0.111 nan 4.420 nan 0.000 0.258 112 P C 0.791 178.098 177.300 0.012 0.000 1.172 112 P CA 1.266 64.376 63.100 0.017 0.000 0.762 112 P CB 0.041 31.747 31.700 0.010 0.000 0.764 113 G N 3.921 112.734 108.800 0.022 0.000 2.175 113 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.244 113 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.244 113 G C 0.510 175.417 174.900 0.011 0.000 0.982 113 G CA 0.384 45.495 45.100 0.019 0.000 0.641 113 G HN 0.590 nan 8.290 nan 0.000 0.527 114 D N -0.149 120.252 120.400 0.001 0.000 2.363 114 D HA 0.369 5.009 4.640 -0.000 0.000 0.226 114 D C 1.926 178.196 176.300 -0.049 0.000 1.020 114 D CA 1.110 55.091 54.000 -0.031 0.000 0.892 114 D CB -0.522 40.245 40.800 -0.056 0.000 0.900 114 D HN 1.621 nan 8.370 nan 0.000 0.531 115 G N -1.049 107.744 108.800 -0.012 0.000 2.176 115 G HA2 0.072 4.032 3.960 -0.000 0.000 0.253 115 G HA3 0.072 4.032 3.960 -0.000 0.000 0.253 115 G C 0.723 175.447 174.900 -0.293 0.000 0.979 115 G CA 0.103 45.153 45.100 -0.083 0.000 0.641 115 G HN 1.411 nan 8.290 nan 0.000 0.530 116 G N -1.244 107.448 108.800 -0.180 0.000 3.209 116 G HA2 0.345 4.305 3.960 -0.000 0.000 0.686 116 G HA3 0.345 4.305 3.960 -0.000 0.000 0.686 116 G C 0.078 174.817 174.900 -0.267 0.000 1.065 116 G CA 0.541 45.499 45.100 -0.237 0.000 0.812 116 G HN 0.755 nan 8.290 nan 0.000 0.573 117 K N 0.941 121.125 120.400 -0.359 0.000 2.485 117 K HA 0.251 4.571 4.320 -0.000 0.000 0.200 117 K C 0.928 177.273 176.600 -0.426 0.000 1.344 117 K CA 0.565 56.541 56.287 -0.518 0.000 0.948 117 K CB 0.261 32.200 32.500 -0.936 0.000 1.454 117 K HN 0.466 nan 8.250 nan 0.000 0.502 118 F N 1.741 121.687 119.950 -0.007 0.000 2.370 118 F HA 0.468 4.995 4.527 -0.000 0.000 0.324 118 F C 0.751 176.551 175.800 0.000 0.000 1.116 118 F CA -0.770 57.229 58.000 -0.002 0.000 1.123 118 F CB 0.663 39.666 39.000 0.005 0.000 1.238 118 F HN 0.119 nan 8.300 nan 0.000 0.536 119 A N 2.258 125.206 122.820 0.212 0.000 1.900 119 A HA -0.215 4.105 4.320 -0.000 0.000 0.251 119 A C 0.641 178.264 177.584 0.064 0.000 1.334 119 A CA 0.634 52.738 52.037 0.112 0.000 0.728 119 A CB -1.161 17.902 19.000 0.105 0.000 1.197 119 A HN 0.900 nan 8.150 nan 0.000 0.278 120 R N -0.133 120.388 120.500 0.035 0.000 2.539 120 R HA 0.436 4.776 4.340 -0.000 0.000 0.342 120 R C 0.729 177.023 176.300 -0.010 0.000 0.941 120 R CA 0.393 56.493 56.100 0.000 0.000 1.146 120 R CB 0.494 30.775 30.300 -0.032 0.000 1.541 120 R HN 1.183 nan 8.270 nan 0.000 0.525 121 A N 1.420 124.242 122.820 0.003 0.000 2.257 121 A HA 0.455 4.775 4.320 -0.000 0.000 0.289 121 A C 0.242 177.824 177.584 -0.002 0.000 1.095 121 A CA -0.272 51.763 52.037 -0.004 0.000 0.836 121 A CB 0.568 19.572 19.000 0.006 0.000 1.111 121 A HN 0.139 nan 8.150 nan 0.000 0.497 122 S N 0.010 115.706 115.700 -0.006 0.000 2.784 122 S HA 0.309 4.779 4.470 -0.000 0.000 0.322 122 S C 1.542 176.143 174.600 0.001 0.000 1.234 122 S CA 1.216 59.413 58.200 -0.005 0.000 1.064 122 S CB -0.272 62.924 63.200 -0.006 0.000 0.787 122 S HN 2.195 nan 8.310 nan 0.000 0.506 123 G N 1.661 110.462 108.800 0.002 0.000 2.238 123 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.270 123 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.270 123 G C 0.445 175.350 174.900 0.009 0.000 0.977 123 G CA 0.583 45.686 45.100 0.004 0.000 0.639 123 G HN 1.389 nan 8.290 nan 0.000 0.544 124 V N -1.268 118.654 119.914 0.013 0.000 3.385 124 V HA 0.792 4.912 4.120 -0.000 0.000 0.301 124 V C -0.002 176.107 176.094 0.024 0.000 1.082 124 V CA 0.043 62.354 62.300 0.019 0.000 1.085 124 V CB 1.529 33.367 31.823 0.024 0.000 1.152 124 V HN 1.654 nan 8.190 nan 0.000 0.465 125 N N -0.634 118.082 118.700 0.027 0.000 3.265 125 N HA 0.679 5.418 4.740 -0.000 0.000 0.235 125 N C -0.977 174.551 175.510 0.031 0.000 1.343 125 N CA -0.142 52.928 53.050 0.032 0.000 0.904 125 N CB 1.279 39.781 38.487 0.026 0.000 1.492 125 N HN 1.189 nan 8.380 nan 0.000 0.504 126 A N 0.046 122.889 122.820 0.039 0.000 2.256 126 A HA 0.762 5.082 4.320 -0.000 0.000 0.318 126 A C -0.752 176.846 177.584 0.023 0.000 1.103 126 A CA -0.341 51.714 52.037 0.029 0.000 0.860 126 A CB 1.144 20.171 19.000 0.045 0.000 1.182 126 A HN 0.708 nan 8.150 nan 0.000 0.501 127 Q N 0.314 120.122 119.800 0.013 0.000 2.397 127 Q HA 0.474 4.814 4.340 -0.000 0.000 0.260 127 Q C -1.520 174.490 176.000 0.017 0.000 1.002 127 Q CA -0.400 55.413 55.803 0.016 0.000 0.716 127 Q CB 1.090 29.834 28.738 0.009 0.000 1.258 127 Q HN 0.697 nan 8.270 nan 0.000 0.477 128 L N 5.005 126.247 121.223 0.031 0.000 2.477 128 L HA 0.193 4.533 4.340 -0.000 0.000 0.272 128 L C -0.685 176.215 176.870 0.050 0.000 1.157 128 L CA 0.951 55.816 54.840 0.041 0.000 0.889 128 L CB 0.174 42.274 42.059 0.068 0.000 1.158 128 L HN 0.968 nan 8.230 nan 0.000 0.473 129 L N 2.664 123.913 121.223 0.043 0.000 2.614 129 L HA 0.279 4.619 4.340 -0.000 0.000 0.185 129 L C 0.478 177.391 176.870 0.071 0.000 1.098 129 L CA 0.092 54.959 54.840 0.045 0.000 0.852 129 L CB -0.039 42.032 42.059 0.020 0.000 1.213 129 L HN 0.533 nan 8.230 nan 0.000 0.491 130 T N -0.893 113.698 114.554 0.061 0.000 2.855 130 T HA 0.488 4.838 4.350 -0.000 0.000 0.281 130 T C -1.082 173.672 174.700 0.090 0.000 1.007 130 T CA -0.359 61.788 62.100 0.079 0.000 1.009 130 T CB 2.052 70.941 68.868 0.035 0.000 0.983 130 T HN 0.001 nan 8.240 nan 0.000 0.455 131 H N 0.710 119.780 119.070 0.001 0.000 2.713 131 H HA 0.794 5.350 4.556 -0.000 0.000 0.340 131 H C -0.276 175.053 175.328 0.002 0.000 1.271 131 H CA -0.181 55.868 56.048 0.002 0.000 1.306 131 H CB 1.425 31.188 29.762 0.002 0.000 1.839 131 H HN 0.616 nan 8.280 nan 0.000 0.627 132 D N -1.320 119.137 120.400 0.095 0.000 2.940 132 D HA 0.041 4.681 4.640 -0.000 0.000 0.304 132 D C -0.036 176.286 176.300 0.036 0.000 1.255 132 D CA -0.484 53.547 54.000 0.052 0.000 0.734 132 D CB 0.856 41.665 40.800 0.015 0.000 1.261 132 D HN 0.577 nan 8.370 nan 0.000 0.436 133 R N 0.027 120.543 120.500 0.026 0.000 2.276 133 R HA 0.209 4.549 4.340 -0.000 0.000 0.196 133 R C 1.160 177.462 176.300 0.005 0.000 0.961 133 R CA 0.504 56.616 56.100 0.020 0.000 1.024 133 R CB 0.324 30.636 30.300 0.019 0.000 0.940 133 R HN 0.281 nan 8.270 nan 0.000 0.480 134 N N -0.384 118.315 118.700 -0.002 0.000 2.672 134 N HA 0.019 4.759 4.740 -0.000 0.000 0.229 134 N C -0.046 175.453 175.510 -0.020 0.000 1.043 134 N CA 0.330 53.375 53.050 -0.008 0.000 0.932 134 N CB 0.696 39.181 38.487 -0.003 0.000 1.500 134 N HN -0.088 nan 8.380 nan 0.000 0.445 135 V N 0.941 120.840 119.914 -0.025 0.000 2.540 135 V HA 0.772 4.892 4.120 -0.000 0.000 0.302 135 V C -1.402 174.651 176.094 -0.069 0.000 1.035 135 V CA -0.767 61.510 62.300 -0.038 0.000 0.873 135 V CB 1.424 33.233 31.823 -0.024 0.000 0.992 135 V HN 0.254 nan 8.190 nan 0.000 0.428 136 A N 6.329 129.091 122.820 -0.096 0.000 2.273 136 A HA 0.741 5.061 4.320 -0.000 0.000 0.315 136 A C -0.694 176.840 177.584 -0.083 0.000 1.256 136 A CA -0.467 51.479 52.037 -0.152 0.000 0.851 136 A CB 1.143 20.008 19.000 -0.224 0.000 1.172 136 A HN 0.948 nan 8.150 nan 0.000 0.508 137 V N 3.985 123.865 119.914 -0.057 0.000 2.432 137 V HA 0.325 4.445 4.120 -0.000 0.000 0.271 137 V C 0.055 176.130 176.094 -0.031 0.000 1.046 137 V CA -0.160 62.118 62.300 -0.038 0.000 0.945 137 V CB 1.007 32.817 31.823 -0.022 0.000 0.992 137 V HN 0.610 nan 8.190 nan 0.000 0.471 138 V N 4.912 124.801 119.914 -0.042 0.000 2.628 138 V HA 0.467 4.587 4.120 -0.000 0.000 0.306 138 V C -0.002 176.059 176.094 -0.055 0.000 1.045 138 V CA -1.052 61.226 62.300 -0.036 0.000 0.905 138 V CB 2.029 33.833 31.823 -0.032 0.000 0.997 138 V HN 0.824 nan 8.190 nan 0.000 0.436 139 K N 4.477 124.853 120.400 -0.039 0.000 2.347 139 K HA 0.521 4.841 4.320 -0.000 0.000 0.262 139 K C -0.571 175.999 176.600 -0.050 0.000 1.052 139 K CA -0.492 55.768 56.287 -0.046 0.000 0.946 139 K CB 0.496 32.981 32.500 -0.025 0.000 1.220 139 K HN 0.602 nan 8.250 nan 0.000 0.450 140 L N 5.300 126.470 121.223 -0.089 0.000 2.479 140 L HA 0.088 4.428 4.340 -0.000 0.000 0.270 140 L C -0.985 175.861 176.870 -0.040 0.000 1.236 140 L CA -1.400 53.389 54.840 -0.085 0.000 0.823 140 L CB 0.203 42.157 42.059 -0.175 0.000 1.098 140 L HN 0.557 nan 8.230 nan 0.000 0.500 141 P HA -0.152 nan 4.420 nan 0.000 0.223 141 P C 1.180 178.478 177.300 -0.003 0.000 1.144 141 P CA 1.225 64.326 63.100 0.001 0.000 0.783 141 P CB 0.081 31.791 31.700 0.018 0.000 0.771 142 S N -1.741 113.950 115.700 -0.014 0.000 2.527 142 S HA 0.235 4.705 4.470 -0.000 0.000 0.222 142 S C 1.722 176.312 174.600 -0.016 0.000 0.985 142 S CA 0.745 58.938 58.200 -0.011 0.000 0.921 142 S CB -0.977 62.213 63.200 -0.016 0.000 0.772 142 S HN 0.308 nan 8.310 nan 0.000 0.529 143 G N 0.952 109.738 108.800 -0.024 0.000 2.179 143 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.220 143 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.220 143 G C -0.163 174.717 174.900 -0.033 0.000 0.990 143 G CA 0.094 45.180 45.100 -0.022 0.000 0.646 143 G HN 0.779 nan 8.290 nan 0.000 0.517 144 E N 0.735 120.905 120.200 -0.049 0.000 2.373 144 E HA 0.509 4.859 4.350 -0.000 0.000 0.263 144 E C 0.418 176.975 176.600 -0.073 0.000 1.073 144 E CA -0.699 55.664 56.400 -0.061 0.000 0.894 144 E CB 0.241 29.894 29.700 -0.079 0.000 1.008 144 E HN 0.090 nan 8.360 nan 0.000 0.420 145 M N 3.824 123.386 119.600 -0.063 0.000 2.111 145 M HA 0.221 4.701 4.480 -0.000 0.000 0.351 145 M C -0.571 175.681 176.300 -0.080 0.000 1.214 145 M CA -0.578 54.686 55.300 -0.061 0.000 1.120 145 M CB 0.257 32.834 32.600 -0.039 0.000 1.443 145 M HN 0.285 nan 8.290 nan 0.000 0.429 146 K N 3.383 123.717 120.400 -0.110 0.000 2.253 146 K HA 0.341 4.661 4.320 -0.000 0.000 0.277 146 K C -0.456 176.093 176.600 -0.086 0.000 1.053 146 K CA -0.152 56.054 56.287 -0.134 0.000 0.892 146 K CB 0.726 33.071 32.500 -0.257 0.000 1.102 146 K HN 0.441 nan 8.250 nan 0.000 0.469 147 R N 4.140 124.605 120.500 -0.059 0.000 2.347 147 R HA 0.336 4.676 4.340 -0.000 0.000 0.304 147 R C -0.465 175.820 176.300 -0.024 0.000 1.072 147 R CA -0.080 55.998 56.100 -0.037 0.000 0.980 147 R CB 0.358 30.643 30.300 -0.025 0.000 0.986 147 R HN 0.503 nan 8.270 nan 0.000 0.448 148 L N 1.271 122.481 121.223 -0.022 0.000 2.371 148 L HA 0.286 4.626 4.340 -0.000 0.000 0.262 148 L C -0.316 176.547 176.870 -0.013 0.000 1.006 148 L CA -1.089 53.752 54.840 0.002 0.000 0.818 148 L CB 2.184 44.256 42.059 0.023 0.000 1.354 148 L HN 0.530 nan 8.230 nan 0.000 0.415 149 D N 3.426 123.828 120.400 0.004 0.000 2.417 149 D HA 0.046 4.686 4.640 -0.000 0.000 0.250 149 D C -1.627 174.657 176.300 -0.027 0.000 1.166 149 D CA -1.213 52.782 54.000 -0.008 0.000 0.881 149 D CB 1.676 42.479 40.800 0.006 0.000 1.164 149 D HN 0.259 nan 8.370 nan 0.000 0.467 150 P HA -0.145 nan 4.420 nan 0.000 0.228 150 P C 0.884 178.158 177.300 -0.043 0.000 1.151 150 P CA 0.666 63.715 63.100 -0.085 0.000 0.770 150 P CB 0.516 32.156 31.700 -0.100 0.000 0.786 151 Q N -0.571 119.217 119.800 -0.021 0.000 2.451 151 Q HA 0.060 4.400 4.340 -0.000 0.000 0.206 151 Q C 0.208 176.206 176.000 -0.004 0.000 0.947 151 Q CA 0.063 55.860 55.803 -0.009 0.000 0.937 151 Q CB -1.116 27.619 28.738 -0.004 0.000 1.025 151 Q HN 0.148 nan 8.270 nan 0.000 0.511 152 C N 2.483 121.784 119.300 0.003 0.000 2.627 152 C HA 0.239 4.699 4.460 -0.000 0.000 0.404 152 C C 0.515 175.513 174.990 0.013 0.000 1.340 152 C CA -0.513 58.518 59.018 0.022 0.000 1.758 152 C CB -0.699 27.071 27.740 0.049 0.000 2.501 152 C HN 0.363 nan 8.230 nan 0.000 0.588 153 R N 2.260 122.762 120.500 0.004 0.000 2.641 153 R HA 0.589 4.929 4.340 -0.000 0.000 0.269 153 R C 0.038 176.314 176.300 -0.040 0.000 1.074 153 R CA 0.021 56.079 56.100 -0.070 0.000 1.133 153 R CB 0.542 30.737 30.300 -0.175 0.000 1.029 153 R HN 0.855 nan 8.270 nan 0.000 0.488 154 A N 0.914 123.674 122.820 -0.100 0.000 2.602 154 A HA 0.541 4.861 4.320 -0.000 0.000 0.290 154 A C -1.081 176.484 177.584 -0.033 0.000 1.114 154 A CA -0.693 51.354 52.037 0.017 0.000 0.683 154 A CB 2.115 21.152 19.000 0.062 0.000 1.281 154 A HN 0.533 nan 8.150 nan 0.000 0.416 155 T N 1.399 115.995 114.554 0.071 0.000 2.823 155 T HA 0.555 4.905 4.350 -0.000 0.000 0.279 155 T C -0.002 174.731 174.700 0.054 0.000 0.998 155 T CA -0.121 62.017 62.100 0.063 0.000 0.994 155 T CB 0.657 69.604 68.868 0.132 0.000 0.960 155 T HN 0.455 nan 8.240 nan 0.000 0.448 156 I N 2.582 123.174 120.570 0.037 0.000 2.575 156 I HA 0.517 4.687 4.170 -0.000 0.000 0.285 156 I C 1.143 177.279 176.117 0.032 0.000 1.085 156 I CA 0.359 61.678 61.300 0.033 0.000 1.403 156 I CB 0.277 38.291 38.000 0.024 0.000 1.409 156 I HN 0.925 nan 8.210 nan 0.000 0.557 157 G N 4.052 112.870 108.800 0.030 0.000 2.612 157 G HA2 0.018 3.978 3.960 -0.000 0.000 0.686 157 G HA3 0.018 3.978 3.960 -0.000 0.000 0.686 157 G C -0.768 174.149 174.900 0.028 0.000 1.274 157 G CA -0.541 44.574 45.100 0.025 0.000 0.849 157 G HN 0.895 nan 8.290 nan 0.000 0.595 158 V N -1.381 118.546 119.914 0.022 0.000 2.863 158 V HA 0.823 4.943 4.120 -0.000 0.000 0.307 158 V C 1.180 177.285 176.094 0.019 0.000 1.061 158 V CA -0.587 61.726 62.300 0.021 0.000 1.024 158 V CB 1.447 33.279 31.823 0.015 0.000 1.049 158 V HN 1.442 nan 8.190 nan 0.000 0.471 159 V N 2.999 122.924 119.914 0.019 0.000 2.843 159 V HA 0.456 4.576 4.120 -0.000 0.000 0.305 159 V C 1.206 177.304 176.094 0.007 0.000 1.065 159 V CA 0.512 62.819 62.300 0.013 0.000 1.116 159 V CB 0.492 32.321 31.823 0.009 0.000 0.968 159 V HN 1.405 nan 8.190 nan 0.000 0.487 160 A N 3.110 125.932 122.820 0.003 0.000 2.346 160 A HA 0.560 4.880 4.320 -0.000 0.000 0.255 160 A C 1.537 179.121 177.584 -0.001 0.000 1.113 160 A CA 0.322 52.360 52.037 0.001 0.000 0.798 160 A CB -0.504 18.496 19.000 0.001 0.000 1.073 160 A HN 2.288 nan 8.150 nan 0.000 0.502 161 G N -1.365 107.435 108.800 0.000 0.000 2.148 161 G HA2 0.058 4.018 3.960 -0.000 0.000 0.254 161 G HA3 0.058 4.018 3.960 -0.000 0.000 0.254 161 G C 0.937 175.834 174.900 -0.005 0.000 0.981 161 G CA 0.667 45.767 45.100 -0.001 0.000 0.670 161 G HN 2.026 nan 8.290 nan 0.000 0.528 162 G N -1.098 107.699 108.800 -0.004 0.000 2.474 162 G HA2 0.476 4.436 3.960 -0.000 0.000 0.233 162 G HA3 0.476 4.436 3.960 -0.000 0.000 0.233 162 G C 1.555 176.448 174.900 -0.012 0.000 1.278 162 G CA 1.502 46.599 45.100 -0.006 0.000 0.861 162 G HN 1.959 nan 8.290 nan 0.000 0.567 163 G N 1.019 109.811 108.800 -0.014 0.000 2.159 163 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.256 163 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.256 163 G C 1.363 176.241 174.900 -0.036 0.000 0.977 163 G CA 0.948 46.035 45.100 -0.022 0.000 0.652 163 G HN 0.931 nan 8.290 nan 0.000 0.531 164 R N -0.039 120.439 120.500 -0.037 0.000 2.127 164 R HA -0.074 4.266 4.340 -0.000 0.000 0.238 164 R C 2.188 178.432 176.300 -0.094 0.000 1.134 164 R CA 2.067 58.131 56.100 -0.060 0.000 0.975 164 R CB -0.439 29.836 30.300 -0.042 0.000 0.865 164 R HN 0.364 nan 8.270 nan 0.000 0.447 165 T N 0.916 115.431 114.554 -0.065 0.000 3.085 165 T HA -0.025 4.325 4.350 -0.000 0.000 0.263 165 T C 0.647 175.306 174.700 -0.069 0.000 1.127 165 T CA 0.812 62.872 62.100 -0.067 0.000 1.103 165 T CB -0.048 68.809 68.868 -0.019 0.000 0.921 165 T HN 0.325 nan 8.240 nan 0.000 0.510 166 D N 1.239 121.602 120.400 -0.062 0.000 2.219 166 D HA -0.009 4.631 4.640 -0.000 0.000 0.205 166 D C 1.029 177.291 176.300 -0.064 0.000 0.970 166 D CA 0.930 54.901 54.000 -0.049 0.000 0.851 166 D CB 0.107 40.885 40.800 -0.037 0.000 0.943 166 D HN 0.360 nan 8.370 nan 0.000 0.488 167 K N 1.924 122.261 120.400 -0.104 0.000 2.227 167 K HA 0.219 4.539 4.320 -0.000 0.000 0.280 167 K C -2.404 174.094 176.600 -0.170 0.000 1.041 167 K CA -1.552 54.664 56.287 -0.118 0.000 0.905 167 K CB 1.444 33.867 32.500 -0.129 0.000 1.068 167 K HN -0.132 nan 8.250 nan 0.000 0.470 168 P HA 0.036 nan 4.420 nan 0.000 0.274 168 P C 0.052 177.306 177.300 -0.075 0.000 1.231 168 P CA -0.164 62.905 63.100 -0.053 0.000 0.790 168 P CB 0.488 32.202 31.700 0.024 0.000 0.951 169 F N 0.802 120.763 119.950 0.018 0.000 2.365 169 F HA -0.182 4.345 4.527 -0.000 0.000 0.300 169 F C 2.183 178.000 175.800 0.028 0.000 1.090 169 F CA 0.998 59.008 58.000 0.016 0.000 1.408 169 F CB -0.358 38.646 39.000 0.007 0.000 1.060 169 F HN 0.064 nan 8.300 nan 0.000 0.534 170 V N -1.593 118.441 119.914 0.199 0.000 0.489 170 V HA -0.433 3.687 4.120 -0.000 0.000 0.092 170 V C 0.334 176.509 176.094 0.135 0.000 2.367 170 V CA 2.322 64.700 62.300 0.130 0.000 3.630 170 V CB -1.527 30.348 31.823 0.087 0.000 0.914 170 V HN 0.494 nan 8.190 nan 0.000 0.957 171 K N -0.303 120.192 120.400 0.158 0.000 2.426 171 K HA 0.899 5.219 4.320 -0.000 0.000 0.251 171 K C 0.715 177.399 176.600 0.140 0.000 0.941 171 K CA -0.162 56.204 56.287 0.131 0.000 0.808 171 K CB 2.486 35.048 32.500 0.103 0.000 1.265 171 K HN 0.383 nan 8.250 nan 0.000 0.432 172 A N 2.489 125.397 122.820 0.146 0.000 1.915 172 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 172 A C 2.082 179.757 177.584 0.152 0.000 1.198 172 A CA 2.476 54.646 52.037 0.223 0.000 0.647 172 A CB -1.650 17.498 19.000 0.246 0.000 0.825 172 A HN 1.015 nan 8.150 nan 0.000 0.456 173 G N -0.204 108.650 108.800 0.090 0.000 2.469 173 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.219 173 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.219 173 G C 1.408 176.332 174.900 0.040 0.000 1.150 173 G CA 1.267 46.372 45.100 0.009 0.000 0.763 173 G HN 0.583 nan 8.290 nan 0.000 0.561 174 N N 0.518 119.304 118.700 0.144 0.000 2.142 174 N HA -0.050 4.690 4.740 -0.000 0.000 0.186 174 N C 2.135 177.683 175.510 0.063 0.000 1.023 174 N CA 0.727 53.925 53.050 0.246 0.000 0.852 174 N CB -0.298 38.394 38.487 0.341 0.000 0.998 174 N HN 0.122 nan 8.380 nan 0.000 0.424 175 K N 0.889 121.125 120.400 -0.273 0.000 2.032 175 K HA -0.183 4.137 4.320 -0.000 0.000 0.209 175 K C 1.960 178.030 176.600 -0.882 0.000 1.048 175 K CA 1.200 56.942 56.287 -0.909 0.000 0.927 175 K CB -0.745 31.116 32.500 -1.067 0.000 0.712 175 K HN 0.385 nan 8.250 nan 0.000 0.441 176 H N 0.318 118.862 119.070 -0.876 0.000 2.292 176 H HA -0.190 4.366 4.556 -0.000 0.000 0.292 176 H C 2.053 177.131 175.328 -0.416 0.000 1.100 176 H CA 2.443 58.098 56.048 -0.653 0.000 1.238 176 H CB -0.089 29.467 29.762 -0.343 0.000 1.355 176 H HN 0.339 nan 8.280 nan 0.000 0.484 177 H N 0.072 119.087 119.070 -0.091 0.000 2.387 177 H HA -0.092 4.464 4.556 -0.000 0.000 0.299 177 H C 2.375 177.628 175.328 -0.126 0.000 1.090 177 H CA 1.538 57.543 56.048 -0.071 0.000 1.332 177 H CB -0.202 29.593 29.762 0.055 0.000 1.386 177 H HN 0.453 nan 8.280 nan 0.000 0.516 178 K N 0.151 120.535 120.400 -0.028 0.000 2.025 178 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 178 K C 2.116 178.632 176.600 -0.140 0.000 1.049 178 K CA 0.888 57.159 56.287 -0.027 0.000 0.933 178 K CB 0.061 32.588 32.500 0.044 0.000 0.714 178 K HN -0.033 nan 8.250 nan 0.000 0.438 179 M N 1.726 121.123 119.600 -0.338 0.000 2.144 179 M HA -0.159 4.321 4.480 -0.000 0.000 0.260 179 M C 1.856 178.038 176.300 -0.197 0.000 1.067 179 M CA 1.597 56.700 55.300 -0.329 0.000 1.095 179 M CB -0.299 31.955 32.600 -0.578 0.000 1.365 179 M HN 0.040 nan 8.290 nan 0.000 0.406 180 K N -0.694 119.561 120.400 -0.242 0.000 2.442 180 K HA -0.002 4.318 4.320 -0.000 0.000 0.198 180 K C 1.012 177.573 176.600 -0.064 0.000 1.044 180 K CA 1.185 57.369 56.287 -0.171 0.000 0.948 180 K CB -0.009 32.355 32.500 -0.227 0.000 0.762 180 K HN 0.324 nan 8.250 nan 0.000 0.472 181 A N 0.560 123.367 122.820 -0.021 0.000 2.500 181 A HA 0.218 4.538 4.320 -0.000 0.000 0.267 181 A C -0.148 177.508 177.584 0.121 0.000 1.290 181 A CA -0.414 51.661 52.037 0.063 0.000 0.928 181 A CB 0.175 19.236 19.000 0.102 0.000 1.066 181 A HN 0.016 nan 8.150 nan 0.000 0.516 182 R N -1.622 118.913 120.500 0.058 0.000 2.888 182 R HA 0.488 4.828 4.340 -0.000 0.000 0.264 182 R C 0.045 176.383 176.300 0.064 0.000 1.045 182 R CA -0.310 55.845 56.100 0.091 0.000 0.962 182 R CB 0.958 31.287 30.300 0.048 0.000 1.210 182 R HN 0.127 nan 8.270 nan 0.000 0.479 183 G N 0.825 109.679 108.800 0.089 0.000 3.209 183 G HA2 0.340 4.300 3.960 -0.000 0.000 0.274 183 G HA3 0.340 4.300 3.960 -0.000 0.000 0.274 183 G C -0.699 174.262 174.900 0.101 0.000 0.850 183 G CA 0.180 45.331 45.100 0.085 0.000 1.907 183 G HN 0.294 nan 8.290 nan 0.000 0.591 184 T N 0.224 114.825 114.554 0.080 0.000 2.956 184 T HA 0.362 4.712 4.350 -0.000 0.000 0.312 184 T C -0.696 174.055 174.700 0.085 0.000 1.151 184 T CA -0.841 61.324 62.100 0.109 0.000 1.024 184 T CB 2.397 71.320 68.868 0.092 0.000 1.140 184 T HN 0.343 nan 8.240 nan 0.000 0.473 185 K N 1.696 122.168 120.400 0.120 0.000 2.227 185 K HA 0.581 4.901 4.320 -0.000 0.000 0.280 185 K C -1.617 175.086 176.600 0.171 0.000 1.041 185 K CA -0.564 55.746 56.287 0.039 0.000 0.905 185 K CB 0.652 33.157 32.500 0.008 0.000 1.068 185 K HN 0.682 nan 8.250 nan 0.000 0.470 186 W N 6.610 127.871 121.300 -0.066 0.000 3.296 186 W HA 0.440 5.100 4.660 -0.000 0.000 0.314 186 W C -2.287 174.205 176.519 -0.045 0.000 1.238 186 W CA -1.431 55.883 57.345 -0.051 0.000 1.193 186 W CB 1.050 30.467 29.460 -0.071 0.000 1.383 186 W HN 0.636 nan 8.180 nan 0.000 0.545 187 P HA 0.258 nan 4.420 nan 0.000 0.282 187 P C -1.135 175.816 177.300 -0.582 0.000 1.286 187 P CA -0.075 62.138 63.100 -1.478 0.000 0.777 187 P CB 0.776 31.651 31.700 -1.375 0.000 1.184 188 N N -0.408 118.021 118.700 -0.451 0.000 2.446 188 N HA 0.266 5.006 4.740 -0.000 0.000 0.265 188 N C -0.673 174.743 175.510 -0.156 0.000 0.975 188 N CA -0.410 52.529 53.050 -0.186 0.000 0.928 188 N CB 1.761 40.205 38.487 -0.072 0.000 1.160 188 N HN 0.100 nan 8.380 nan 0.000 0.495 189 V N 2.882 122.723 119.914 -0.121 0.000 2.498 189 V HA 0.255 4.375 4.120 -0.000 0.000 0.279 189 V C 0.889 176.926 176.094 -0.095 0.000 1.048 189 V CA -0.606 61.632 62.300 -0.103 0.000 0.967 189 V CB 0.790 32.561 31.823 -0.087 0.000 0.988 189 V HN 0.464 nan 8.190 nan 0.000 0.473 190 R N 2.994 123.445 120.500 -0.083 0.000 2.491 190 R HA 0.262 4.602 4.340 -0.000 0.000 0.283 190 R C 1.585 177.802 176.300 -0.138 0.000 1.072 190 R CA 0.578 56.629 56.100 -0.083 0.000 1.048 190 R CB 0.504 30.781 30.300 -0.039 0.000 0.983 190 R HN 0.938 nan 8.270 nan 0.000 0.450 191 G N 1.453 110.097 108.800 -0.260 0.000 2.476 191 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 191 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 191 G C 1.116 175.956 174.900 -0.100 0.000 1.164 191 G CA 0.575 45.362 45.100 -0.521 0.000 0.768 191 G HN 0.428 nan 8.290 nan 0.000 0.560 192 V N 1.124 121.057 119.914 0.032 0.000 3.186 192 V HA 0.035 4.155 4.120 -0.000 0.000 0.270 192 V C 2.711 178.814 176.094 0.015 0.000 1.149 192 V CA 1.540 63.869 62.300 0.049 0.000 1.160 192 V CB -0.262 31.572 31.823 0.019 0.000 0.758 192 V HN 0.504 nan 8.190 nan 0.000 0.516 193 A N -1.524 121.290 122.820 -0.011 0.000 2.348 193 A HA 0.429 4.749 4.320 -0.000 0.000 0.224 193 A C 1.032 178.611 177.584 -0.009 0.000 1.227 193 A CA -0.024 52.006 52.037 -0.011 0.000 0.885 193 A CB 0.005 18.989 19.000 -0.026 0.000 0.933 193 A HN 0.461 nan 8.150 nan 0.000 0.506 194 M N -0.197 119.401 119.600 -0.003 0.000 2.531 194 M HA 0.308 4.788 4.480 -0.000 0.000 0.262 194 M C -0.371 175.949 176.300 0.033 0.000 1.168 194 M CA -0.766 54.542 55.300 0.013 0.000 0.926 194 M CB 0.286 32.897 32.600 0.019 0.000 1.445 194 M HN 0.062 nan 8.290 nan 0.000 0.531 195 N N 0.087 118.809 118.700 0.036 0.000 2.508 195 N HA 0.297 5.037 4.740 -0.000 0.000 0.285 195 N C 0.470 176.009 175.510 0.048 0.000 1.144 195 N CA -0.004 53.067 53.050 0.034 0.000 0.978 195 N CB 1.464 39.965 38.487 0.024 0.000 1.180 195 N HN 0.752 nan 8.380 nan 0.000 0.484 196 A N 1.457 124.301 122.820 0.040 0.000 1.927 196 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 196 A C 2.099 179.702 177.584 0.031 0.000 1.185 196 A CA 1.847 53.908 52.037 0.040 0.000 0.639 196 A CB -0.868 18.146 19.000 0.025 0.000 0.820 196 A HN 0.507 nan 8.150 nan 0.000 0.451 197 V N 0.276 120.203 119.914 0.023 0.000 2.469 197 V HA -0.239 3.881 4.120 -0.000 0.000 0.251 197 V C 1.654 177.758 176.094 0.016 0.000 1.064 197 V CA 2.795 65.103 62.300 0.013 0.000 1.066 197 V CB -0.574 31.256 31.823 0.011 0.000 0.667 197 V HN 0.592 nan 8.190 nan 0.000 0.461 198 D N -2.060 118.363 120.400 0.037 0.000 2.327 198 D HA 0.123 4.763 4.640 -0.000 0.000 0.205 198 D C 0.519 176.877 176.300 0.096 0.000 0.989 198 D CA 0.627 54.659 54.000 0.053 0.000 0.873 198 D CB 0.320 41.155 40.800 0.058 0.000 0.955 198 D HN 0.683 nan 8.370 nan 0.000 0.515 199 H N -1.320 117.735 119.070 -0.025 0.000 3.079 199 H HA 0.165 4.721 4.556 -0.000 0.000 0.356 199 H C -2.088 173.214 175.328 -0.044 0.000 1.221 199 H CA -1.095 54.920 56.048 -0.055 0.000 1.185 199 H CB 2.461 32.194 29.762 -0.048 0.000 1.882 199 H HN -0.333 nan 8.280 nan 0.000 0.543 200 P HA -0.119 nan 4.420 nan 0.000 0.223 200 P C 0.626 178.055 177.300 0.216 0.000 1.144 200 P CA 1.370 64.371 63.100 -0.166 0.000 0.783 200 P CB 0.141 31.637 31.700 -0.341 0.000 0.771 201 F N -0.727 119.369 119.950 0.242 0.000 2.695 201 F HA 0.255 4.782 4.527 -0.000 0.000 0.303 201 F C 1.796 177.633 175.800 0.062 0.000 1.091 201 F CA -0.721 57.375 58.000 0.160 0.000 1.300 201 F CB 0.318 39.441 39.000 0.205 0.000 1.071 201 F HN -0.105 nan 8.300 nan 0.000 0.578 202 G N 0.506 109.466 108.800 0.267 0.000 2.606 202 G HA2 0.450 4.410 3.960 -0.000 0.000 0.252 202 G HA3 0.450 4.410 3.960 -0.000 0.000 0.252 202 G C 0.202 175.136 174.900 0.058 0.000 1.206 202 G CA 0.488 45.664 45.100 0.128 0.000 0.861 202 G HN 0.450 nan 8.290 nan 0.000 0.561 203 G N -1.558 107.261 108.800 0.031 0.000 2.566 203 G HA2 0.578 4.538 3.960 -0.000 0.000 0.599 203 G HA3 0.578 4.538 3.960 -0.000 0.000 0.599 203 G C 0.426 175.327 174.900 0.002 0.000 1.292 203 G CA 0.392 45.501 45.100 0.014 0.000 0.922 203 G HN 2.916 nan 8.290 nan 0.000 0.514 204 G N -2.213 106.599 108.800 0.019 0.000 2.730 204 G HA2 0.447 4.407 3.960 -0.000 0.000 0.686 204 G HA3 0.447 4.407 3.960 -0.000 0.000 0.686 204 G C 1.241 176.182 174.900 0.069 0.000 1.343 204 G CA 0.832 45.968 45.100 0.060 0.000 0.826 204 G HN 2.409 nan 8.290 nan 0.000 0.582 205 G N -0.274 108.576 108.800 0.083 0.000 2.623 205 G HA2 0.433 4.393 3.960 -0.000 0.000 0.214 205 G HA3 0.433 4.393 3.960 -0.000 0.000 0.214 205 G C 0.775 175.709 174.900 0.056 0.000 1.138 205 G CA 1.395 46.527 45.100 0.054 0.000 0.794 205 G HN 1.212 nan 8.290 nan 0.000 0.535 206 R N -0.752 119.806 120.500 0.097 0.000 2.836 206 R HA 0.504 4.844 4.340 -0.000 0.000 0.269 206 R C -1.317 175.088 176.300 0.175 0.000 1.010 206 R CA -0.836 55.319 56.100 0.090 0.000 0.930 206 R CB 0.920 31.240 30.300 0.035 0.000 1.218 206 R HN -0.012 nan 8.270 nan 0.000 0.473 207 Q N 1.611 121.483 119.800 0.121 0.000 2.314 207 Q HA 0.248 4.588 4.340 -0.000 0.000 0.257 207 Q C -1.139 174.971 176.000 0.183 0.000 0.975 207 Q CA -0.185 55.688 55.803 0.116 0.000 0.933 207 Q CB 0.840 29.608 28.738 0.050 0.000 1.195 207 Q HN 0.789 nan 8.270 nan 0.000 0.426 208 H N -0.152 118.891 119.070 -0.045 0.000 3.081 208 H HA 0.406 4.962 4.556 -0.000 0.000 0.322 208 H C -3.052 172.195 175.328 -0.136 0.000 1.266 208 H CA -2.032 53.963 56.048 -0.088 0.000 1.279 208 H CB 0.745 30.463 29.762 -0.072 0.000 1.954 208 H HN 0.292 nan 8.280 nan 0.000 0.530 209 P HA 0.072 nan 4.420 nan 0.000 0.271 209 P C 0.771 177.805 177.300 -0.442 0.000 1.218 209 P CA 0.375 63.104 63.100 -0.618 0.000 0.780 209 P CB 1.452 32.508 31.700 -1.073 0.000 0.901 210 G N 3.023 111.652 108.800 -0.285 0.000 2.434 210 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.214 210 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.214 210 G C 0.615 175.473 174.900 -0.070 0.000 1.202 210 G CA 0.686 45.690 45.100 -0.161 0.000 0.788 210 G HN 0.486 nan 8.290 nan 0.000 0.539 211 K N 0.106 120.491 120.400 -0.026 0.000 2.502 211 K HA 0.398 4.718 4.320 -0.000 0.000 0.256 211 K C -2.467 174.120 176.600 -0.022 0.000 1.053 211 K CA -1.716 54.575 56.287 0.008 0.000 1.002 211 K CB 0.700 33.236 32.500 0.059 0.000 1.384 211 K HN -0.015 nan 8.250 nan 0.000 0.537 212 P HA 0.106 nan 4.420 nan 0.000 0.275 212 P C -0.704 176.633 177.300 0.062 0.000 1.228 212 P CA -0.106 63.000 63.100 0.010 0.000 0.786 212 P CB 0.862 32.577 31.700 0.025 0.000 0.927 213 K N 0.172 120.603 120.400 0.052 0.000 2.296 213 K HA 0.057 4.377 4.320 -0.000 0.000 0.200 213 K C 0.611 177.323 176.600 0.186 0.000 1.048 213 K CA 0.581 56.984 56.287 0.193 0.000 0.966 213 K CB -0.067 32.514 32.500 0.134 0.000 0.754 213 K HN 0.346 nan 8.250 nan 0.000 0.466 214 S N 1.816 117.579 115.700 0.105 0.000 2.430 214 S HA 0.134 4.604 4.470 -0.000 0.000 0.282 214 S C -0.234 174.409 174.600 0.071 0.000 1.186 214 S CA -0.426 57.822 58.200 0.079 0.000 1.060 214 S CB 0.145 63.376 63.200 0.052 0.000 0.966 214 S HN 0.111 nan 8.310 nan 0.000 0.501 215 I N 3.199 123.808 120.570 0.064 0.000 2.437 215 I HA 0.348 4.518 4.170 -0.000 0.000 0.298 215 I C 0.523 176.654 176.117 0.024 0.000 0.984 215 I CA -0.076 61.249 61.300 0.042 0.000 1.214 215 I CB 1.645 39.661 38.000 0.026 0.000 1.365 215 I HN 0.550 nan 8.210 nan 0.000 0.469 216 S N 5.665 121.375 115.700 0.016 0.000 2.566 216 S HA 0.078 4.548 4.470 -0.000 0.000 0.280 216 S C 1.444 176.046 174.600 0.004 0.000 1.343 216 S CA -0.022 58.184 58.200 0.010 0.000 1.036 216 S CB 0.506 63.710 63.200 0.006 0.000 0.866 216 S HN 0.704 nan 8.310 nan 0.000 0.526 217 R N 2.040 122.543 120.500 0.004 0.000 2.115 217 R HA -0.014 4.326 4.340 -0.000 0.000 0.230 217 R C 1.192 177.489 176.300 -0.004 0.000 1.111 217 R CA 1.153 57.254 56.100 0.001 0.000 0.976 217 R CB -0.829 29.473 30.300 0.003 0.000 0.870 217 R HN 0.683 nan 8.270 nan 0.000 0.445 218 N N 0.716 119.414 118.700 -0.004 0.000 2.515 218 N HA -0.021 4.719 4.740 -0.000 0.000 0.185 218 N C 0.340 175.842 175.510 -0.013 0.000 1.109 218 N CA 0.361 53.407 53.050 -0.007 0.000 0.903 218 N CB -0.056 38.427 38.487 -0.005 0.000 0.969 218 N HN 0.081 nan 8.380 nan 0.000 0.450 219 A N 2.994 125.806 122.820 -0.014 0.000 2.561 219 A HA 0.135 4.455 4.320 -0.000 0.000 0.234 219 A C -1.836 175.730 177.584 -0.031 0.000 1.055 219 A CA -0.583 51.440 52.037 -0.023 0.000 0.756 219 A CB -0.232 18.752 19.000 -0.027 0.000 0.986 219 A HN 0.071 nan 8.150 nan 0.000 0.505 220 P HA 0.286 nan 4.420 nan 0.000 0.277 220 P C -2.802 174.466 177.300 -0.054 0.000 1.240 220 P CA -1.618 61.458 63.100 -0.040 0.000 0.798 220 P CB 0.317 31.994 31.700 -0.038 0.000 0.979 221 P HA 0.057 nan 4.420 nan 0.000 0.268 221 P C 0.805 178.058 177.300 -0.078 0.000 1.205 221 P CA 0.880 63.941 63.100 -0.065 0.000 0.771 221 P CB 0.205 31.870 31.700 -0.057 0.000 0.858 222 G N 2.889 111.628 108.800 -0.102 0.000 2.253 222 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.209 222 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.209 222 G C 0.974 175.777 174.900 -0.162 0.000 0.997 222 G CA 0.237 45.266 45.100 -0.119 0.000 0.640 222 G HN 0.643 nan 8.290 nan 0.000 0.496 223 R N 0.461 120.874 120.500 -0.146 0.000 2.568 223 R HA 0.251 4.591 4.340 -0.000 0.000 0.254 223 R C 0.764 176.968 176.300 -0.159 0.000 0.925 223 R CA 0.339 56.341 56.100 -0.164 0.000 1.025 223 R CB 0.186 30.424 30.300 -0.105 0.000 1.428 223 R HN 0.140 nan 8.270 nan 0.000 0.573 224 K N 2.589 122.916 120.400 -0.121 0.000 2.167 224 K HA 0.142 4.462 4.320 -0.000 0.000 0.275 224 K C -0.755 175.776 176.600 -0.116 0.000 1.103 224 K CA -0.127 56.105 56.287 -0.091 0.000 0.963 224 K CB 0.441 32.906 32.500 -0.058 0.000 1.243 224 K HN 0.111 nan 8.250 nan 0.000 0.407 225 V N 0.028 119.850 119.914 -0.153 0.000 3.188 225 V HA 0.875 4.995 4.120 -0.000 0.000 0.305 225 V C 0.200 176.229 176.094 -0.107 0.000 1.232 225 V CA 0.031 62.225 62.300 -0.177 0.000 1.043 225 V CB 1.086 32.682 31.823 -0.379 0.000 1.068 225 V HN 0.874 nan 8.190 nan 0.000 0.439 226 G N 1.538 110.339 108.800 0.001 0.000 2.496 226 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.243 226 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.243 226 G C -0.772 174.212 174.900 0.139 0.000 1.176 226 G CA 0.290 45.519 45.100 0.215 0.000 0.940 226 G HN 1.204 nan 8.290 nan 0.000 0.573 227 D N 1.824 122.310 120.400 0.143 0.000 2.468 227 D HA 0.420 5.060 4.640 -0.000 0.000 0.218 227 D C 0.785 177.124 176.300 0.064 0.000 1.155 227 D CA -0.037 54.017 54.000 0.090 0.000 0.924 227 D CB 0.190 41.040 40.800 0.083 0.000 1.029 227 D HN 0.532 nan 8.370 nan 0.000 0.515 228 I N 1.421 122.019 120.570 0.046 0.000 2.664 228 I HA -0.029 4.141 4.170 -0.000 0.000 0.284 228 I C 1.261 177.394 176.117 0.027 0.000 1.154 228 I CA -0.104 61.214 61.300 0.029 0.000 1.402 228 I CB 0.159 38.170 38.000 0.019 0.000 1.395 228 I HN 0.407 nan 8.210 nan 0.000 0.545 229 A N 4.604 127.438 122.820 0.024 0.000 2.715 229 A HA -0.206 4.114 4.320 -0.000 0.000 0.301 229 A C 0.914 178.512 177.584 0.023 0.000 1.515 229 A CA 0.814 52.864 52.037 0.021 0.000 0.816 229 A CB -2.123 16.886 19.000 0.015 0.000 1.004 229 A HN 0.959 nan 8.150 nan 0.000 0.483 230 S N -0.919 114.798 115.700 0.029 0.000 2.544 230 S HA 0.282 4.752 4.470 -0.000 0.000 0.290 230 S C 0.871 175.485 174.600 0.023 0.000 1.276 230 S CA 0.368 58.585 58.200 0.028 0.000 1.075 230 S CB 0.900 64.120 63.200 0.034 0.000 0.849 230 S HN 0.533 nan 8.310 nan 0.000 0.494 231 K N 2.290 122.701 120.400 0.019 0.000 2.296 231 K HA 0.043 4.363 4.320 -0.000 0.000 0.200 231 K C 0.814 177.424 176.600 0.016 0.000 1.048 231 K CA 0.676 56.972 56.287 0.016 0.000 0.966 231 K CB -0.113 32.395 32.500 0.013 0.000 0.754 231 K HN 0.896 nan 8.250 nan 0.000 0.466 232 R N -1.038 119.473 120.500 0.018 0.000 2.774 232 R HA 0.237 4.577 4.340 -0.000 0.000 0.279 232 R C -1.276 175.037 176.300 0.021 0.000 1.022 232 R CA -0.910 55.201 56.100 0.018 0.000 0.855 232 R CB 0.777 31.085 30.300 0.015 0.000 1.279 232 R HN -0.031 nan 8.270 nan 0.000 0.485 233 T N -2.282 112.284 114.554 0.020 0.000 2.812 233 T HA 0.818 5.168 4.350 -0.000 0.000 0.294 233 T C 0.571 175.282 174.700 0.019 0.000 1.159 233 T CA -0.226 61.887 62.100 0.022 0.000 1.008 233 T CB 1.394 70.277 68.868 0.025 0.000 1.289 233 T HN 1.731 nan 8.240 nan 0.000 0.514 234 G N 0.969 109.781 108.800 0.019 0.000 2.642 234 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.231 234 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.231 234 G C 0.111 175.020 174.900 0.016 0.000 1.338 234 G CA 0.164 45.274 45.100 0.016 0.000 0.883 234 G HN 0.993 nan 8.290 nan 0.000 0.570 235 R N -0.083 120.425 120.500 0.014 0.000 2.513 235 R HA 0.358 4.698 4.340 -0.000 0.000 0.245 235 R C 1.515 177.822 176.300 0.011 0.000 0.908 235 R CA 0.235 56.343 56.100 0.013 0.000 1.023 235 R CB 0.504 30.812 30.300 0.013 0.000 1.338 235 R HN 1.004 nan 8.270 nan 0.000 0.575 236 G N 1.228 110.034 108.800 0.010 0.000 2.559 236 G HA2 0.347 4.307 3.960 -0.000 0.000 0.235 236 G HA3 0.347 4.307 3.960 -0.000 0.000 0.235 236 G C 0.546 175.451 174.900 0.008 0.000 1.266 236 G CA 0.493 45.598 45.100 0.008 0.000 0.847 236 G HN 0.348 nan 8.290 nan 0.000 0.583 237 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