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 3ccq_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 45.092 45.100 -0.013 0.000 0.502 2 R N 0.039 120.533 120.500 -0.011 0.000 2.732 2 R HA 0.566 4.906 4.340 -0.000 0.000 0.278 2 R C 0.021 176.311 176.300 -0.017 0.000 0.976 2 R CA -0.983 55.112 56.100 -0.008 0.000 0.963 2 R CB 1.400 31.702 30.300 0.003 0.000 1.150 2 R HN 0.363 nan 8.270 nan 0.000 0.478 3 R N 2.397 122.886 120.500 -0.019 0.000 2.585 3 R HA 0.054 4.394 4.340 -0.000 0.000 0.275 3 R C 0.697 176.983 176.300 -0.023 0.000 1.018 3 R CA 0.126 56.207 56.100 -0.031 0.000 1.072 3 R CB -0.215 30.065 30.300 -0.034 0.000 0.953 3 R HN 0.594 nan 8.270 nan 0.000 0.419 4 I N -0.981 119.567 120.570 -0.038 0.000 3.211 4 I HA -0.019 4.151 4.170 -0.000 0.000 0.297 4 I C 1.704 177.821 176.117 -0.001 0.000 1.095 4 I CA -0.545 60.752 61.300 -0.005 0.000 1.239 4 I CB 0.442 38.422 38.000 -0.034 0.000 1.455 4 I HN 0.551 nan 8.210 nan 0.000 0.630 5 Q N 1.742 121.567 119.800 0.041 0.000 2.096 5 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 5 Q C 1.976 177.939 176.000 -0.061 0.000 0.982 5 Q CA 2.202 58.028 55.803 0.037 0.000 0.850 5 Q CB -0.518 28.277 28.738 0.094 0.000 0.901 5 Q HN 1.039 nan 8.270 nan 0.000 0.422 6 G N -0.096 108.675 108.800 -0.049 0.000 2.501 6 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.220 6 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.220 6 G C 1.070 175.879 174.900 -0.151 0.000 1.114 6 G CA 0.667 45.711 45.100 -0.094 0.000 0.757 6 G HN 0.429 nan 8.290 nan 0.000 0.559 7 Q N -0.831 118.884 119.800 -0.142 0.000 2.259 7 Q HA 0.099 4.439 4.340 -0.000 0.000 0.201 7 Q C 2.758 178.636 176.000 -0.203 0.000 0.938 7 Q CA 0.156 55.873 55.803 -0.142 0.000 0.872 7 Q CB 0.067 28.749 28.738 -0.095 0.000 0.971 7 Q HN 0.175 nan 8.270 nan 0.000 0.494 8 R N 0.893 121.245 120.500 -0.246 0.000 2.120 8 R HA -0.037 4.303 4.340 -0.000 0.000 0.234 8 R C 2.027 177.899 176.300 -0.713 0.000 1.123 8 R CA 1.158 57.071 56.100 -0.311 0.000 0.975 8 R CB -0.198 30.017 30.300 -0.143 0.000 0.866 8 R HN 0.154 nan 8.270 nan 0.000 0.446 9 R N -0.897 119.002 120.500 -1.001 0.000 2.103 9 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 9 R C 2.284 178.312 176.300 -0.453 0.000 1.132 9 R CA 1.728 57.186 56.100 -1.071 0.000 0.925 9 R CB -1.021 28.935 30.300 -0.572 0.000 0.842 9 R HN 0.422 nan 8.270 nan 0.000 0.430 10 G N 1.221 109.858 108.800 -0.272 0.000 2.545 10 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.222 10 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.222 10 G C 1.305 176.143 174.900 -0.104 0.000 1.126 10 G CA 1.108 46.122 45.100 -0.143 0.000 0.754 10 G HN 0.358 nan 8.290 nan 0.000 0.583 11 R N 0.275 120.704 120.500 -0.117 0.000 2.249 11 R HA 0.063 4.403 4.340 -0.000 0.000 0.230 11 R C 1.781 178.075 176.300 -0.011 0.000 1.121 11 R CA 0.415 56.483 56.100 -0.053 0.000 0.997 11 R CB -0.431 29.845 30.300 -0.040 0.000 0.867 11 R HN 0.445 nan 8.270 nan 0.000 0.465 12 G N 2.262 111.058 108.800 -0.006 0.000 2.350 12 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.298 12 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.298 12 G C 0.241 175.204 174.900 0.106 0.000 1.037 12 G CA 0.557 45.695 45.100 0.062 0.000 1.074 12 G HN 0.464 nan 8.290 nan 0.000 0.511 13 T N -2.655 112.015 114.554 0.194 0.000 2.788 13 T HA 0.629 4.979 4.350 -0.000 0.000 0.280 13 T C 1.669 176.440 174.700 0.119 0.000 0.984 13 T CA 0.617 62.810 62.100 0.154 0.000 0.972 13 T CB 1.615 70.595 68.868 0.187 0.000 1.039 13 T HN 0.771 nan 8.240 nan 0.000 0.530 14 S N 0.270 115.993 115.700 0.039 0.000 2.380 14 S HA -0.198 4.272 4.470 -0.000 0.000 0.229 14 S C 2.046 176.618 174.600 -0.047 0.000 1.043 14 S CA 2.310 60.502 58.200 -0.013 0.000 1.038 14 S CB -1.445 61.734 63.200 -0.036 0.000 0.872 14 S HN 0.837 nan 8.310 nan 0.000 0.456 15 T N 0.840 115.327 114.554 -0.112 0.000 2.720 15 T HA -0.073 4.277 4.350 -0.000 0.000 0.268 15 T C 1.235 175.701 174.700 -0.390 0.000 1.037 15 T CA 1.769 63.681 62.100 -0.313 0.000 1.144 15 T CB -0.464 68.074 68.868 -0.551 0.000 0.864 15 T HN 0.549 nan 8.240 nan 0.000 0.444 16 F N 0.696 120.651 119.950 0.008 0.000 2.664 16 F HA 0.263 4.790 4.527 -0.000 0.000 0.296 16 F C 1.514 177.320 175.800 0.011 0.000 1.125 16 F CA -0.172 57.837 58.000 0.014 0.000 1.444 16 F CB -0.078 38.929 39.000 0.012 0.000 1.114 16 F HN -0.188 nan 8.300 nan 0.000 0.576 17 R N 0.617 121.195 120.500 0.129 0.000 2.637 17 R HA 0.561 4.901 4.340 -0.000 0.000 0.269 17 R C 0.034 176.353 176.300 0.031 0.000 1.089 17 R CA -0.306 55.838 56.100 0.072 0.000 1.177 17 R CB 0.436 30.756 30.300 0.033 0.000 1.091 17 R HN 0.052 nan 8.270 nan 0.000 0.540 18 A N 2.256 125.083 122.820 0.013 0.000 2.304 18 A HA 0.343 4.663 4.320 -0.000 0.000 0.301 18 A C -1.982 175.502 177.584 -0.167 0.000 1.132 18 A CA -1.619 50.395 52.037 -0.039 0.000 0.819 18 A CB 0.327 19.350 19.000 0.038 0.000 1.094 18 A HN 0.536 nan 8.150 nan 0.000 0.492 19 P HA 0.081 nan 4.420 nan 0.000 0.231 19 P C 0.474 177.439 177.300 -0.558 0.000 1.756 19 P CA 0.124 63.101 63.100 -0.205 0.000 0.990 19 P CB 0.016 31.617 31.700 -0.165 0.000 1.973 20 S N 1.472 116.927 115.700 -0.408 0.000 2.374 20 S HA -0.192 4.278 4.470 -0.000 0.000 0.227 20 S C 1.756 176.290 174.600 -0.110 0.000 1.037 20 S CA 1.572 59.565 58.200 -0.345 0.000 1.024 20 S CB -1.053 62.110 63.200 -0.061 0.000 0.861 20 S HN 0.642 nan 8.310 nan 0.000 0.456 21 H N 0.779 119.750 119.070 -0.165 0.000 2.568 21 H HA 0.125 4.681 4.556 -0.000 0.000 0.281 21 H C 1.510 176.807 175.328 -0.052 0.000 1.028 21 H CA 0.961 56.964 56.048 -0.075 0.000 1.199 21 H CB -0.324 29.401 29.762 -0.060 0.000 1.352 21 H HN 0.330 nan 8.280 nan 0.000 0.605 22 R N -0.551 119.658 120.500 -0.485 0.000 2.476 22 R HA 0.173 4.513 4.340 -0.000 0.000 0.276 22 R C -0.504 175.808 176.300 0.020 0.000 0.941 22 R CA -0.214 55.678 56.100 -0.347 0.000 1.088 22 R CB 0.552 30.578 30.300 -0.458 0.000 1.216 22 R HN 0.233 nan 8.270 nan 0.000 0.533 23 Y N 0.671 120.925 120.300 -0.076 0.000 2.299 23 Y HA 0.108 4.658 4.550 -0.000 0.000 0.326 23 Y C 1.250 177.129 175.900 -0.034 0.000 1.164 23 Y CA -0.726 57.348 58.100 -0.043 0.000 1.234 23 Y CB 1.631 40.078 38.460 -0.022 0.000 1.219 23 Y HN -0.116 nan 8.280 nan 0.000 0.497 24 K N 2.258 122.716 120.400 0.096 0.000 1.974 24 K HA 0.154 4.474 4.320 -0.000 0.000 0.211 24 K C -0.082 176.533 176.600 0.024 0.000 1.039 24 K CA 0.947 57.254 56.287 0.034 0.000 0.947 24 K CB 0.022 32.517 32.500 -0.009 0.000 0.735 24 K HN 0.650 nan 8.250 nan 0.000 0.441 25 A N 0.856 123.670 122.820 -0.010 0.000 2.572 25 A HA 0.235 4.555 4.320 -0.000 0.000 0.295 25 A C -1.754 175.813 177.584 -0.028 0.000 1.072 25 A CA -0.666 51.367 52.037 -0.006 0.000 0.691 25 A CB 1.565 20.564 19.000 -0.002 0.000 1.291 25 A HN 0.249 nan 8.150 nan 0.000 0.404 26 D N 1.932 122.323 120.400 -0.015 0.000 2.551 26 D HA 0.305 4.945 4.640 -0.000 0.000 0.223 26 D C -0.093 176.181 176.300 -0.044 0.000 1.144 26 D CA -0.060 53.922 54.000 -0.030 0.000 1.025 26 D CB -0.593 40.198 40.800 -0.014 0.000 1.085 26 D HN 0.415 nan 8.370 nan 0.000 0.506 27 L N 3.065 124.252 121.223 -0.060 0.000 2.921 27 L HA -0.002 4.338 4.340 -0.000 0.000 0.299 27 L C 0.670 177.479 176.870 -0.101 0.000 1.120 27 L CA 0.723 55.525 54.840 -0.062 0.000 1.158 27 L CB -0.572 41.444 42.059 -0.072 0.000 1.518 27 L HN 0.323 nan 8.230 nan 0.000 0.433 28 E N 0.886 121.038 120.200 -0.081 0.000 2.299 28 E HA 0.405 4.755 4.350 -0.000 0.000 0.265 28 E C -0.644 175.924 176.600 -0.053 0.000 0.911 28 E CA -1.137 55.183 56.400 -0.133 0.000 0.789 28 E CB 1.584 31.231 29.700 -0.088 0.000 1.246 28 E HN 0.325 nan 8.360 nan 0.000 0.427 29 H N 1.485 120.543 119.070 -0.020 0.000 2.732 29 H HA 0.133 4.689 4.556 -0.000 0.000 0.351 29 H C 0.389 175.688 175.328 -0.048 0.000 1.090 29 H CA 0.316 56.352 56.048 -0.020 0.000 1.431 29 H CB 0.451 30.201 29.762 -0.020 0.000 1.447 29 H HN 0.246 nan 8.280 nan 0.000 0.582 30 R N 1.550 122.080 120.500 0.051 0.000 2.822 30 R HA 0.120 4.460 4.340 -0.000 0.000 0.277 30 R C -0.083 176.175 176.300 -0.070 0.000 1.102 30 R CA -0.044 56.000 56.100 -0.092 0.000 1.207 30 R CB 0.536 30.651 30.300 -0.308 0.000 1.139 30 R HN 0.535 nan 8.270 nan 0.000 0.557 31 K N 0.831 121.171 120.400 -0.099 0.000 2.394 31 K HA 0.327 4.647 4.320 -0.000 0.000 0.260 31 K C -1.264 175.284 176.600 -0.086 0.000 0.967 31 K CA -0.497 55.748 56.287 -0.069 0.000 0.855 31 K CB 2.108 34.579 32.500 -0.049 0.000 1.101 31 K HN 0.166 nan 8.250 nan 0.000 0.433 32 V N 3.020 122.893 119.914 -0.069 0.000 2.581 32 V HA 0.119 4.239 4.120 -0.000 0.000 0.303 32 V C 0.671 176.741 176.094 -0.040 0.000 1.041 32 V CA -0.665 61.598 62.300 -0.062 0.000 0.907 32 V CB 1.755 33.541 31.823 -0.061 0.000 0.994 32 V HN 0.719 nan 8.190 nan 0.000 0.442 33 E N 1.666 121.846 120.200 -0.033 0.000 2.051 33 E HA 0.044 4.394 4.350 -0.000 0.000 0.192 33 E C 0.278 176.868 176.600 -0.018 0.000 0.991 33 E CA 1.489 57.875 56.400 -0.023 0.000 0.799 33 E CB 0.062 29.750 29.700 -0.019 0.000 0.748 33 E HN 0.887 nan 8.360 nan 0.000 0.449 34 D N -5.675 114.714 120.400 -0.018 0.000 2.943 34 D HA 0.313 4.953 4.640 -0.000 0.000 0.331 34 D C 0.348 176.641 176.300 -0.012 0.000 1.375 34 D CA 0.473 54.465 54.000 -0.013 0.000 0.746 34 D CB -0.285 40.509 40.800 -0.009 0.000 1.322 34 D HN 0.154 nan 8.370 nan 0.000 0.454 35 G N 0.573 109.368 108.800 -0.008 0.000 2.507 35 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.240 35 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.240 35 G C 0.883 175.781 174.900 -0.004 0.000 1.119 35 G CA 1.959 47.056 45.100 -0.005 0.000 0.664 35 G HN 1.585 nan 8.290 nan 0.000 0.516 36 D N -2.455 117.940 120.400 -0.008 0.000 2.954 36 D HA -0.245 4.395 4.640 -0.000 0.000 0.238 36 D C 1.345 177.645 176.300 0.001 0.000 0.925 36 D CA 3.344 57.341 54.000 -0.006 0.000 1.960 36 D CB -1.825 38.974 40.800 -0.001 0.000 1.294 36 D HN 2.039 nan 8.370 nan 0.000 0.616 37 V N -0.473 119.446 119.914 0.007 0.000 5.309 37 V HA 0.006 4.126 4.120 -0.000 0.000 0.150 37 V C 0.208 176.318 176.094 0.027 0.000 0.738 37 V CA 1.168 63.478 62.300 0.016 0.000 0.597 37 V CB -1.410 30.420 31.823 0.011 0.000 0.226 37 V HN 0.446 nan 8.190 nan 0.000 0.337 38 I N 1.954 122.550 120.570 0.044 0.000 2.563 38 I HA 0.838 5.008 4.170 -0.000 0.000 0.285 38 I C 0.110 176.325 176.117 0.164 0.000 1.123 38 I CA -0.045 61.306 61.300 0.086 0.000 1.059 38 I CB 1.357 39.366 38.000 0.016 0.000 1.229 38 I HN 0.659 nan 8.210 nan 0.000 0.442 39 A N 4.294 127.230 122.820 0.193 0.000 2.430 39 A HA 1.048 5.368 4.320 -0.000 0.000 0.300 39 A C -0.343 177.322 177.584 0.134 0.000 1.124 39 A CA -0.471 51.659 52.037 0.155 0.000 0.766 39 A CB 2.198 21.237 19.000 0.066 0.000 1.328 39 A HN 0.788 nan 8.150 nan 0.000 0.424 40 G N -0.862 107.893 108.800 -0.075 0.000 2.677 40 G HA2 0.573 4.533 3.960 -0.000 0.000 0.291 40 G HA3 0.573 4.533 3.960 -0.000 0.000 0.291 40 G C -1.144 173.612 174.900 -0.239 0.000 1.435 40 G CA -0.336 44.583 45.100 -0.302 0.000 0.826 40 G HN 0.743 nan 8.290 nan 0.000 0.491 41 T N 0.711 115.139 114.554 -0.211 0.000 2.794 41 T HA 0.437 4.787 4.350 -0.000 0.000 0.280 41 T C 0.301 174.907 174.700 -0.157 0.000 0.987 41 T CA -0.301 61.714 62.100 -0.141 0.000 0.993 41 T CB 1.669 70.484 68.868 -0.087 0.000 0.939 41 T HN 0.411 nan 8.240 nan 0.000 0.449 42 V N 4.831 124.672 119.914 -0.121 0.000 2.450 42 V HA 0.020 4.140 4.120 -0.000 0.000 0.281 42 V C 1.306 177.355 176.094 -0.075 0.000 1.019 42 V CA 0.240 62.478 62.300 -0.102 0.000 1.062 42 V CB 0.560 32.341 31.823 -0.071 0.000 0.979 42 V HN 0.849 nan 8.190 nan 0.000 0.477 43 V N 3.213 123.082 119.914 -0.074 0.000 2.992 43 V HA 0.153 4.273 4.120 -0.000 0.000 0.250 43 V C 0.491 176.565 176.094 -0.035 0.000 1.090 43 V CA 1.158 63.427 62.300 -0.050 0.000 1.101 43 V CB -0.010 31.784 31.823 -0.048 0.000 0.743 43 V HN 1.006 nan 8.190 nan 0.000 0.468 44 D N -1.924 118.456 120.400 -0.033 0.000 2.694 44 D HA 0.354 4.994 4.640 -0.000 0.000 0.260 44 D C -1.854 174.435 176.300 -0.018 0.000 1.250 44 D CA -0.443 53.545 54.000 -0.021 0.000 0.763 44 D CB 1.610 42.402 40.800 -0.014 0.000 1.311 44 D HN -0.172 nan 8.370 nan 0.000 0.420 45 I N 2.021 122.585 120.570 -0.009 0.000 2.406 45 I HA 0.401 4.571 4.170 -0.000 0.000 0.290 45 I C 0.176 176.297 176.117 0.008 0.000 0.999 45 I CA -0.439 60.858 61.300 -0.004 0.000 1.124 45 I CB 1.184 39.183 38.000 -0.003 0.000 1.289 45 I HN 0.380 nan 8.210 nan 0.000 0.441 46 E N 3.099 123.306 120.200 0.010 0.000 2.320 46 E HA 0.366 4.716 4.350 -0.000 0.000 0.264 46 E C -1.145 175.484 176.600 0.048 0.000 0.923 46 E CA -0.910 55.508 56.400 0.030 0.000 0.796 46 E CB 2.361 32.071 29.700 0.016 0.000 1.262 46 E HN 0.503 nan 8.360 nan 0.000 0.428 47 H N 0.698 119.755 119.070 -0.022 0.000 2.562 47 H HA 0.146 4.702 4.556 -0.000 0.000 0.314 47 H C -1.143 174.166 175.328 -0.032 0.000 1.079 47 H CA -0.455 55.577 56.048 -0.026 0.000 1.349 47 H CB 0.809 30.558 29.762 -0.022 0.000 1.432 47 H HN 0.202 nan 8.280 nan 0.000 0.479 48 D N 5.859 125.922 120.400 -0.563 0.000 2.347 48 D HA 0.160 4.800 4.640 -0.000 0.000 0.235 48 D C -1.789 174.141 176.300 -0.617 0.000 1.149 48 D CA -2.591 51.142 54.000 -0.446 0.000 0.850 48 D CB 1.636 42.257 40.800 -0.299 0.000 1.061 48 D HN 0.438 nan 8.370 nan 0.000 0.487 49 P HA -0.086 nan 4.420 nan 0.000 0.218 49 P C 0.736 177.919 177.300 -0.195 0.000 1.148 49 P CA 0.976 64.000 63.100 -0.126 0.000 0.822 49 P CB 0.318 32.078 31.700 0.099 0.000 0.784 50 A N -0.601 121.907 122.820 -0.521 0.000 2.072 50 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 50 A C 1.884 179.265 177.584 -0.338 0.000 1.156 50 A CA 0.889 52.491 52.037 -0.726 0.000 0.701 50 A CB -0.428 17.824 19.000 -1.246 0.000 0.816 50 A HN 0.138 nan 8.150 nan 0.000 0.458 51 R N -1.702 118.632 120.500 -0.277 0.000 2.531 51 R HA 0.268 4.608 4.340 -0.000 0.000 0.316 51 R C 0.271 176.496 176.300 -0.125 0.000 0.955 51 R CA 0.538 56.534 56.100 -0.173 0.000 1.120 51 R CB 0.364 30.566 30.300 -0.163 0.000 1.361 51 R HN 0.209 nan 8.270 nan 0.000 0.534 52 S N 0.181 115.786 115.700 -0.158 0.000 3.587 52 S HA -0.210 4.260 4.470 -0.000 0.000 0.337 52 S C -0.147 174.429 174.600 -0.039 0.000 1.119 52 S CA 0.843 59.017 58.200 -0.043 0.000 0.976 52 S CB -1.060 62.163 63.200 0.039 0.000 0.922 52 S HN 0.645 nan 8.310 nan 0.000 0.503 53 A N 0.700 123.444 122.820 -0.126 0.000 2.515 53 A HA 0.888 5.208 4.320 -0.000 0.000 0.296 53 A C -2.850 174.678 177.584 -0.093 0.000 1.094 53 A CA -1.760 50.236 52.037 -0.068 0.000 0.718 53 A CB 1.449 20.412 19.000 -0.062 0.000 1.307 53 A HN 0.130 nan 8.150 nan 0.000 0.408 54 P HA 0.503 nan 4.420 nan 0.000 0.277 54 P C -0.878 176.397 177.300 -0.041 0.000 1.240 54 P CA -0.165 62.921 63.100 -0.023 0.000 0.798 54 P CB 1.479 33.183 31.700 0.006 0.000 0.979 55 V N 0.981 120.873 119.914 -0.037 0.000 2.925 55 V HA 0.596 4.716 4.120 -0.000 0.000 0.311 55 V C -0.248 175.835 176.094 -0.019 0.000 1.104 55 V CA -0.905 61.375 62.300 -0.034 0.000 0.954 55 V CB 2.133 33.924 31.823 -0.053 0.000 1.022 55 V HN 0.776 nan 8.190 nan 0.000 0.427 56 A N 3.061 125.872 122.820 -0.015 0.000 2.292 56 A HA 0.879 5.199 4.320 -0.000 0.000 0.319 56 A C 0.113 177.685 177.584 -0.020 0.000 1.206 56 A CA -0.136 51.890 52.037 -0.018 0.000 0.835 56 A CB 1.117 20.104 19.000 -0.022 0.000 1.164 56 A HN 1.417 nan 8.150 nan 0.000 0.505 57 A N 2.674 125.478 122.820 -0.027 0.000 2.269 57 A HA 0.578 4.898 4.320 -0.000 0.000 0.302 57 A C -0.182 177.361 177.584 -0.068 0.000 1.266 57 A CA -0.252 51.767 52.037 -0.029 0.000 0.894 57 A CB -0.038 18.950 19.000 -0.020 0.000 1.147 57 A HN 0.905 nan 8.150 nan 0.000 0.537 58 V N 2.293 122.146 119.914 -0.102 0.000 2.769 58 V HA 0.469 4.589 4.120 -0.000 0.000 0.312 58 V C 0.112 176.043 176.094 -0.271 0.000 1.058 58 V CA -0.619 61.532 62.300 -0.248 0.000 0.952 58 V CB 1.871 33.437 31.823 -0.429 0.000 1.019 58 V HN 0.952 nan 8.190 nan 0.000 0.445 59 E N 2.174 122.179 120.200 -0.325 0.000 2.186 59 E HA 0.459 4.809 4.350 -0.000 0.000 0.255 59 E C -1.380 175.060 176.600 -0.267 0.000 0.881 59 E CA -0.477 55.806 56.400 -0.195 0.000 0.752 59 E CB 0.894 30.541 29.700 -0.090 0.000 1.176 59 E HN 0.493 nan 8.360 nan 0.000 0.421 60 F N 2.035 121.987 119.950 0.003 0.000 2.406 60 F HA 0.116 4.643 4.527 -0.000 0.000 0.327 60 F C 1.824 177.625 175.800 0.002 0.000 1.153 60 F CA -0.025 57.977 58.000 0.003 0.000 1.218 60 F CB 0.681 39.684 39.000 0.004 0.000 1.215 60 F HN 0.599 nan 8.300 nan 0.000 0.570 61 E N 0.607 120.933 120.200 0.210 0.000 2.086 61 E HA -0.259 4.091 4.350 -0.000 0.000 0.200 61 E C 1.183 177.840 176.600 0.094 0.000 1.012 61 E CA 1.721 58.189 56.400 0.112 0.000 0.812 61 E CB -0.258 29.501 29.700 0.098 0.000 0.743 61 E HN 0.631 nan 8.360 nan 0.000 0.453 62 D N -0.530 119.937 120.400 0.111 0.000 2.344 62 D HA 0.010 4.650 4.640 -0.000 0.000 0.242 62 D C 0.765 177.109 176.300 0.074 0.000 1.159 62 D CA 0.647 54.689 54.000 0.071 0.000 0.859 62 D CB 0.054 40.880 40.800 0.043 0.000 0.925 62 D HN 0.249 nan 8.370 nan 0.000 0.510 63 G N 1.431 110.286 108.800 0.091 0.000 2.246 63 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.273 63 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.273 63 G C -0.538 174.419 174.900 0.095 0.000 1.055 63 G CA 0.128 45.274 45.100 0.077 0.000 0.851 63 G HN 0.521 nan 8.290 nan 0.000 0.500 64 D N -0.589 119.909 120.400 0.163 0.000 2.392 64 D HA 0.516 5.156 4.640 -0.000 0.000 0.228 64 D C 0.474 176.928 176.300 0.258 0.000 1.074 64 D CA -0.871 53.238 54.000 0.181 0.000 0.838 64 D CB 0.699 41.586 40.800 0.146 0.000 1.067 64 D HN 0.261 nan 8.370 nan 0.000 0.511 65 R N 3.437 124.025 120.500 0.146 0.000 2.196 65 R HA 0.468 4.808 4.340 -0.000 0.000 0.340 65 R C -0.684 175.688 176.300 0.120 0.000 1.043 65 R CA -0.233 55.931 56.100 0.108 0.000 0.883 65 R CB 0.149 30.481 30.300 0.053 0.000 1.078 65 R HN 0.355 nan 8.270 nan 0.000 0.462 66 R N 3.649 124.244 120.500 0.159 0.000 2.771 66 R HA 0.446 4.786 4.340 -0.000 0.000 0.274 66 R C -0.762 175.599 176.300 0.102 0.000 0.987 66 R CA -0.999 55.188 56.100 0.145 0.000 0.908 66 R CB 1.833 32.263 30.300 0.218 0.000 1.213 66 R HN 0.372 nan 8.270 nan 0.000 0.468 67 L N 2.505 123.767 121.223 0.064 0.000 2.350 67 L HA 0.506 4.846 4.340 -0.000 0.000 0.275 67 L C -0.157 176.743 176.870 0.049 0.000 1.099 67 L CA -0.381 54.480 54.840 0.035 0.000 0.808 67 L CB 0.940 43.005 42.059 0.010 0.000 1.149 67 L HN 0.480 nan 8.230 nan 0.000 0.442 68 I N 2.517 123.109 120.570 0.036 0.000 2.730 68 I HA 0.224 4.394 4.170 -0.000 0.000 0.298 68 I C -0.677 175.454 176.117 0.022 0.000 1.089 68 I CA -0.912 60.419 61.300 0.053 0.000 1.041 68 I CB 2.130 40.186 38.000 0.093 0.000 1.235 68 I HN 0.328 nan 8.210 nan 0.000 0.423 69 L N 6.747 127.982 121.223 0.021 0.000 2.678 69 L HA 0.242 4.582 4.340 -0.000 0.000 0.276 69 L C 0.195 177.076 176.870 0.018 0.000 1.142 69 L CA 0.294 55.135 54.840 0.001 0.000 0.961 69 L CB -0.418 41.637 42.059 -0.006 0.000 1.291 69 L HN 0.655 nan 8.230 nan 0.000 0.476 70 A N 8.440 131.261 122.820 0.002 0.000 2.451 70 A HA 0.551 4.871 4.320 -0.000 0.000 0.266 70 A C -2.154 175.434 177.584 0.007 0.000 1.119 70 A CA -0.941 51.099 52.037 0.005 0.000 0.786 70 A CB -0.320 18.677 19.000 -0.005 0.000 1.061 70 A HN 0.634 nan 8.150 nan 0.000 0.503 71 P HA 0.230 nan 4.420 nan 0.000 0.289 71 P C -0.184 177.120 177.300 0.007 0.000 1.299 71 P CA -0.646 62.463 63.100 0.014 0.000 0.766 71 P CB 0.520 32.232 31.700 0.020 0.000 1.226 72 E N -0.387 119.817 120.200 0.006 0.000 2.331 72 E HA 0.358 4.708 4.350 -0.000 0.000 0.272 72 E C 0.657 177.258 176.600 0.002 0.000 1.036 72 E CA 0.273 56.675 56.400 0.003 0.000 0.864 72 E CB -0.338 29.363 29.700 0.002 0.000 1.035 72 E HN 0.689 nan 8.360 nan 0.000 0.408 73 G N 2.671 111.471 108.800 -0.001 0.000 2.194 73 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.236 73 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.236 73 G C 0.098 174.996 174.900 -0.005 0.000 0.987 73 G CA 0.054 45.152 45.100 -0.002 0.000 0.635 73 G HN 0.518 nan 8.290 nan 0.000 0.520 74 V N 1.835 121.746 119.914 -0.005 0.000 2.446 74 V HA 0.550 4.670 4.120 -0.000 0.000 0.276 74 V C 1.210 177.297 176.094 -0.013 0.000 1.030 74 V CA 0.682 62.977 62.300 -0.009 0.000 1.033 74 V CB 0.814 32.632 31.823 -0.009 0.000 0.993 74 V HN 0.783 nan 8.190 nan 0.000 0.477 75 G N 3.521 112.312 108.800 -0.015 0.000 2.568 75 G HA2 0.590 4.550 3.960 -0.000 0.000 0.313 75 G HA3 0.590 4.550 3.960 -0.000 0.000 0.313 75 G C -0.625 174.261 174.900 -0.023 0.000 1.227 75 G CA -0.787 44.303 45.100 -0.017 0.000 0.979 75 G HN 0.508 nan 8.290 nan 0.000 0.486 76 V N 0.602 120.503 119.914 -0.022 0.000 2.763 76 V HA 0.409 4.529 4.120 -0.000 0.000 0.306 76 V C 1.719 177.796 176.094 -0.028 0.000 1.059 76 V CA 1.967 64.251 62.300 -0.027 0.000 1.138 76 V CB 0.639 32.449 31.823 -0.023 0.000 0.940 76 V HN 1.899 nan 8.190 nan 0.000 0.489 77 G N 3.636 112.414 108.800 -0.035 0.000 2.336 77 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.233 77 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.233 77 G C -0.019 174.860 174.900 -0.035 0.000 1.053 77 G CA 0.114 45.194 45.100 -0.033 0.000 0.625 77 G HN 0.719 nan 8.290 nan 0.000 0.511 78 D N 1.270 121.649 120.400 -0.034 0.000 2.419 78 D HA 0.429 5.069 4.640 -0.000 0.000 0.236 78 D C 0.485 176.759 176.300 -0.045 0.000 1.165 78 D CA 0.540 54.520 54.000 -0.033 0.000 0.882 78 D CB 0.661 41.445 40.800 -0.028 0.000 1.201 78 D HN 0.516 nan 8.370 nan 0.000 0.443 79 E N 1.410 121.588 120.200 -0.036 0.000 2.129 79 E HA 0.331 4.681 4.350 -0.000 0.000 0.268 79 E C -0.928 175.654 176.600 -0.031 0.000 0.900 79 E CA -0.587 55.788 56.400 -0.041 0.000 0.755 79 E CB 0.557 30.241 29.700 -0.027 0.000 1.117 79 E HN 0.322 nan 8.360 nan 0.000 0.410 80 L N 3.331 124.527 121.223 -0.045 0.000 2.334 80 L HA 0.446 4.786 4.340 -0.000 0.000 0.275 80 L C 0.047 176.935 176.870 0.031 0.000 1.036 80 L CA -0.750 54.083 54.840 -0.012 0.000 0.807 80 L CB 1.605 43.652 42.059 -0.020 0.000 1.231 80 L HN 0.519 nan 8.230 nan 0.000 0.438 81 Q N 1.161 120.993 119.800 0.053 0.000 2.413 81 Q HA 0.719 5.059 4.340 -0.000 0.000 0.276 81 Q C -1.521 174.526 176.000 0.080 0.000 1.099 81 Q CA -0.749 55.100 55.803 0.077 0.000 0.814 81 Q CB 3.434 32.198 28.738 0.043 0.000 1.379 81 Q HN 0.327 nan 8.270 nan 0.000 0.436 82 V N 0.899 120.863 119.914 0.084 0.000 2.612 82 V HA 0.912 5.032 4.120 -0.000 0.000 0.301 82 V C -0.133 175.959 176.094 -0.004 0.000 1.059 82 V CA -0.268 62.050 62.300 0.029 0.000 0.886 82 V CB 1.589 33.435 31.823 0.037 0.000 1.007 82 V HN 0.962 nan 8.190 nan 0.000 0.426 83 G N 2.626 111.411 108.800 -0.025 0.000 2.368 83 G HA2 0.257 4.217 3.960 -0.000 0.000 0.302 83 G HA3 0.257 4.217 3.960 -0.000 0.000 0.302 83 G C 0.008 174.897 174.900 -0.018 0.000 1.329 83 G CA -0.026 45.060 45.100 -0.024 0.000 0.935 83 G HN 0.551 nan 8.290 nan 0.000 0.590 84 V N 0.320 120.226 119.914 -0.013 0.000 2.343 84 V HA -0.083 4.037 4.120 -0.000 0.000 0.247 84 V C 2.620 178.712 176.094 -0.003 0.000 1.051 84 V CA 2.679 64.975 62.300 -0.006 0.000 1.036 84 V CB -0.409 31.412 31.823 -0.004 0.000 0.654 84 V HN 0.704 nan 8.190 nan 0.000 0.451 85 S N -0.051 115.648 115.700 -0.002 0.000 2.631 85 S HA 0.407 4.877 4.470 -0.000 0.000 0.217 85 S C 0.938 175.540 174.600 0.003 0.000 0.958 85 S CA 0.258 58.458 58.200 0.000 0.000 0.920 85 S CB -0.328 62.873 63.200 0.001 0.000 0.776 85 S HN 0.572 nan 8.310 nan 0.000 0.517 86 A N 1.934 124.755 122.820 0.002 0.000 2.507 86 A HA 0.133 4.453 4.320 -0.000 0.000 0.235 86 A C 0.417 178.004 177.584 0.005 0.000 1.070 86 A CA -0.104 51.937 52.037 0.006 0.000 0.768 86 A CB 0.110 19.112 19.000 0.003 0.000 1.011 86 A HN 0.451 nan 8.150 nan 0.000 0.502 87 E N 1.020 121.224 120.200 0.007 0.000 2.338 87 E HA 0.241 4.591 4.350 -0.000 0.000 0.272 87 E C -0.507 176.097 176.600 0.006 0.000 1.029 87 E CA -0.320 56.084 56.400 0.006 0.000 0.872 87 E CB 0.320 30.023 29.700 0.006 0.000 1.015 87 E HN 0.524 nan 8.360 nan 0.000 0.417 88 I N 4.270 124.843 120.570 0.006 0.000 2.532 88 I HA 0.045 4.215 4.170 -0.000 0.000 0.302 88 I C 0.172 176.293 176.117 0.008 0.000 1.176 88 I CA 0.109 61.413 61.300 0.008 0.000 1.975 88 I CB -0.643 37.362 38.000 0.008 0.000 1.536 88 I HN 0.324 nan 8.210 nan 0.000 0.919 89 A N 5.949 128.774 122.820 0.008 0.000 2.423 89 A HA 0.808 5.128 4.320 -0.000 0.000 0.304 89 A C -2.711 174.878 177.584 0.009 0.000 1.104 89 A CA -1.834 50.207 52.037 0.007 0.000 0.757 89 A CB 1.111 20.114 19.000 0.005 0.000 1.313 89 A HN 0.142 nan 8.150 nan 0.000 0.423 90 P HA 0.329 nan 4.420 nan 0.000 0.263 90 P C 0.974 178.280 177.300 0.011 0.000 1.195 90 P CA 2.032 65.139 63.100 0.010 0.000 0.762 90 P CB 0.753 32.457 31.700 0.008 0.000 0.799 91 G N 2.344 111.153 108.800 0.016 0.000 2.232 91 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.226 91 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.226 91 G C 0.272 175.186 174.900 0.023 0.000 0.996 91 G CA -0.486 44.626 45.100 0.019 0.000 0.626 91 G HN 0.512 nan 8.290 nan 0.000 0.509 92 N N 1.255 119.964 118.700 0.016 0.000 2.529 92 N HA 0.555 5.295 4.740 -0.000 0.000 0.278 92 N C -0.313 175.194 175.510 -0.005 0.000 1.146 92 N CA 0.409 53.467 53.050 0.014 0.000 0.980 92 N CB 1.264 39.758 38.487 0.011 0.000 1.124 92 N HN 0.165 nan 8.380 nan 0.000 0.458 93 T N 2.813 117.350 114.554 -0.029 0.000 2.771 93 T HA 0.678 5.028 4.350 -0.000 0.000 0.281 93 T C -0.166 174.470 174.700 -0.106 0.000 0.982 93 T CA -0.622 61.411 62.100 -0.112 0.000 0.978 93 T CB 0.162 68.888 68.868 -0.237 0.000 0.930 93 T HN 0.381 nan 8.240 nan 0.000 0.447 94 L N 1.417 122.582 121.223 -0.096 0.000 2.518 94 L HA 0.748 5.088 4.340 -0.000 0.000 0.257 94 L C -2.999 173.847 176.870 -0.042 0.000 0.980 94 L CA -2.877 51.927 54.840 -0.059 0.000 0.837 94 L CB 1.891 43.937 42.059 -0.021 0.000 1.410 94 L HN 0.246 nan 8.230 nan 0.000 0.410 95 P HA 0.048 nan 4.420 nan 0.000 0.266 95 P C 0.977 178.294 177.300 0.028 0.000 1.193 95 P CA -0.075 63.026 63.100 0.003 0.000 0.770 95 P CB 1.091 32.798 31.700 0.012 0.000 0.836 96 L N 2.026 123.263 121.223 0.024 0.000 2.137 96 L HA -0.296 4.044 4.340 -0.000 0.000 0.213 96 L C 2.588 179.516 176.870 0.097 0.000 1.085 96 L CA 2.013 56.863 54.840 0.016 0.000 0.760 96 L CB -0.988 41.042 42.059 -0.047 0.000 0.893 96 L HN 0.434 nan 8.230 nan 0.000 0.434 97 A N -0.112 122.801 122.820 0.153 0.000 1.883 97 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 97 A C 2.108 179.859 177.584 0.280 0.000 1.186 97 A CA 1.663 53.910 52.037 0.350 0.000 0.624 97 A CB -0.322 18.774 19.000 0.160 0.000 0.822 97 A HN 0.400 nan 8.150 nan 0.000 0.444 98 E N -0.068 120.207 120.200 0.125 0.000 2.427 98 E HA 0.029 4.379 4.350 -0.000 0.000 0.196 98 E C 0.198 176.839 176.600 0.067 0.000 1.028 98 E CA 0.091 56.525 56.400 0.056 0.000 0.864 98 E CB -0.193 29.525 29.700 0.029 0.000 0.813 98 E HN 0.499 nan 8.360 nan 0.000 0.514 99 I N 4.572 125.222 120.570 0.132 0.000 2.396 99 I HA 0.100 4.270 4.170 -0.000 0.000 0.289 99 I C -2.059 174.163 176.117 0.175 0.000 1.056 99 I CA -2.324 59.048 61.300 0.121 0.000 1.365 99 I CB 0.164 38.222 38.000 0.096 0.000 1.407 99 I HN -0.252 nan 8.210 nan 0.000 0.509 100 P HA 0.084 nan 4.420 nan 0.000 0.268 100 P C -0.201 177.162 177.300 0.106 0.000 1.204 100 P CA -0.186 62.954 63.100 0.067 0.000 0.768 100 P CB 0.628 32.344 31.700 0.027 0.000 0.842 101 E N 1.192 121.471 120.200 0.132 0.000 2.459 101 E HA 0.167 4.517 4.350 -0.000 0.000 0.264 101 E C 1.196 177.833 176.600 0.062 0.000 1.055 101 E CA 0.716 57.189 56.400 0.123 0.000 0.957 101 E CB -0.247 29.527 29.700 0.123 0.000 0.952 101 E HN 0.785 nan 8.360 nan 0.000 0.448 102 G N 0.876 109.703 108.800 0.045 0.000 2.160 102 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.251 102 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.251 102 G C -0.081 174.834 174.900 0.025 0.000 1.008 102 G CA 0.171 45.288 45.100 0.028 0.000 0.724 102 G HN 0.323 nan 8.290 nan 0.000 0.514 103 V N 0.872 120.804 119.914 0.030 0.000 2.417 103 V HA 0.471 4.591 4.120 -0.000 0.000 0.291 103 V C -1.943 174.165 176.094 0.024 0.000 1.024 103 V CA -1.870 60.446 62.300 0.027 0.000 0.861 103 V CB 2.127 33.969 31.823 0.032 0.000 0.985 103 V HN 0.069 nan 8.190 nan 0.000 0.436 104 P HA 0.207 nan 4.420 nan 0.000 0.271 104 P C -0.634 176.682 177.300 0.026 0.000 1.233 104 P CA 0.267 63.379 63.100 0.020 0.000 0.764 104 P CB 0.647 32.357 31.700 0.017 0.000 0.825 105 V N 1.910 121.842 119.914 0.031 0.000 3.046 105 V HA 0.887 5.007 4.120 -0.000 0.000 0.316 105 V C -0.264 175.862 176.094 0.053 0.000 1.104 105 V CA -1.017 61.308 62.300 0.042 0.000 1.006 105 V CB 1.717 33.567 31.823 0.045 0.000 1.058 105 V HN 0.771 nan 8.190 nan 0.000 0.440 106 C N 0.264 119.605 119.300 0.068 0.000 3.241 106 C HA 0.811 5.271 4.460 -0.000 0.000 0.312 106 C C -0.068 174.985 174.990 0.106 0.000 1.350 106 C CA -0.227 58.837 59.018 0.077 0.000 1.415 106 C CB 0.788 28.561 27.740 0.056 0.000 1.770 106 C HN 1.661 nan 8.230 nan 0.000 0.466 107 N N 0.150 118.903 118.700 0.089 0.000 2.727 107 N HA -0.142 4.598 4.740 -0.000 0.000 0.251 107 N C -0.486 175.103 175.510 0.133 0.000 1.040 107 N CA 0.840 53.926 53.050 0.061 0.000 0.712 107 N CB -0.994 37.523 38.487 0.050 0.000 0.912 107 N HN 0.894 nan 8.380 nan 0.000 0.545 108 V N 0.843 120.841 119.914 0.140 0.000 2.583 108 V HA 0.173 4.293 4.120 -0.000 0.000 0.287 108 V C 1.140 177.293 176.094 0.097 0.000 1.051 108 V CA -0.367 62.041 62.300 0.179 0.000 1.010 108 V CB 1.278 33.251 31.823 0.251 0.000 0.988 108 V HN 0.230 nan 8.190 nan 0.000 0.478 109 E N 1.953 122.217 120.200 0.105 0.000 2.343 109 E HA 0.191 4.541 4.350 -0.000 0.000 0.269 109 E C 0.667 177.299 176.600 0.052 0.000 1.047 109 E CA -0.122 56.289 56.400 0.018 0.000 0.874 109 E CB 1.240 30.980 29.700 0.068 0.000 1.033 109 E HN 0.659 nan 8.360 nan 0.000 0.409 110 S N 1.113 116.784 115.700 -0.049 0.000 2.456 110 S HA -0.008 4.462 4.470 -0.000 0.000 0.224 110 S C 0.567 175.217 174.600 0.083 0.000 1.035 110 S CA 0.141 58.402 58.200 0.103 0.000 0.940 110 S CB 0.405 63.583 63.200 -0.037 0.000 0.799 110 S HN 0.372 nan 8.310 nan 0.000 0.508 111 S N 2.379 118.094 115.700 0.024 0.000 2.647 111 S HA 0.528 4.998 4.470 -0.000 0.000 0.300 111 S C -3.058 171.554 174.600 0.019 0.000 1.129 111 S CA -1.768 56.447 58.200 0.024 0.000 1.029 111 S CB 1.612 64.818 63.200 0.010 0.000 1.007 111 S HN 0.142 nan 8.310 nan 0.000 0.484 112 P HA 0.146 nan 4.420 nan 0.000 0.258 112 P C 0.883 178.194 177.300 0.019 0.000 1.172 112 P CA 1.408 64.524 63.100 0.027 0.000 0.762 112 P CB 0.095 31.808 31.700 0.022 0.000 0.764 113 G N 4.005 112.821 108.800 0.027 0.000 2.213 113 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.226 113 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.226 113 G C 0.618 175.522 174.900 0.007 0.000 0.992 113 G CA 0.359 45.470 45.100 0.018 0.000 0.632 113 G HN 0.560 nan 8.290 nan 0.000 0.511 114 D N 0.427 120.823 120.400 -0.006 0.000 2.348 114 D HA 0.342 4.982 4.640 -0.000 0.000 0.216 114 D C 1.936 178.198 176.300 -0.063 0.000 0.970 114 D CA 1.357 55.333 54.000 -0.039 0.000 0.889 114 D CB -0.675 40.087 40.800 -0.063 0.000 0.912 114 D HN 1.725 nan 8.370 nan 0.000 0.524 115 G N -1.032 107.744 108.800 -0.040 0.000 2.132 115 G HA2 0.162 4.122 3.960 -0.000 0.000 0.234 115 G HA3 0.162 4.122 3.960 -0.000 0.000 0.234 115 G C 0.683 175.363 174.900 -0.367 0.000 0.989 115 G CA 0.178 45.200 45.100 -0.129 0.000 0.676 115 G HN 1.378 nan 8.290 nan 0.000 0.522 116 G N -1.512 107.140 108.800 -0.247 0.000 2.895 116 G HA2 0.325 4.285 3.960 -0.000 0.000 0.686 116 G HA3 0.325 4.285 3.960 -0.000 0.000 0.686 116 G C 0.072 174.801 174.900 -0.285 0.000 1.108 116 G CA 0.503 45.434 45.100 -0.282 0.000 0.761 116 G HN 0.846 nan 8.290 nan 0.000 0.611 117 K N 0.513 120.697 120.400 -0.360 0.000 2.826 117 K HA 0.205 4.525 4.320 -0.000 0.000 0.195 117 K C 0.828 177.143 176.600 -0.475 0.000 1.516 117 K CA 0.487 56.456 56.287 -0.529 0.000 1.213 117 K CB 0.306 32.256 32.500 -0.917 0.000 1.762 117 K HN 0.447 nan 8.250 nan 0.000 0.583 118 F N 1.853 121.794 119.950 -0.014 0.000 2.370 118 F HA 0.481 5.008 4.527 -0.000 0.000 0.324 118 F C 0.763 176.560 175.800 -0.005 0.000 1.116 118 F CA -0.636 57.360 58.000 -0.007 0.000 1.123 118 F CB 0.743 39.742 39.000 -0.001 0.000 1.238 118 F HN 0.155 nan 8.300 nan 0.000 0.536 119 A N 2.008 124.950 122.820 0.204 0.000 1.936 119 A HA -0.222 4.098 4.320 -0.000 0.000 0.254 119 A C 0.673 178.292 177.584 0.058 0.000 1.352 119 A CA 0.737 52.837 52.037 0.106 0.000 0.724 119 A CB -1.335 17.725 19.000 0.100 0.000 1.196 119 A HN 0.954 nan 8.150 nan 0.000 0.283 120 R N 0.176 120.695 120.500 0.031 0.000 2.568 120 R HA 0.394 4.734 4.340 -0.000 0.000 0.254 120 R C 1.050 177.344 176.300 -0.010 0.000 0.925 120 R CA 0.434 56.532 56.100 -0.003 0.000 1.025 120 R CB 0.497 30.777 30.300 -0.034 0.000 1.428 120 R HN 1.182 nan 8.270 nan 0.000 0.573 121 A N 1.310 124.131 122.820 0.002 0.000 2.386 121 A HA 0.277 4.597 4.320 -0.000 0.000 0.246 121 A C 0.181 177.763 177.584 -0.004 0.000 1.089 121 A CA -0.074 51.960 52.037 -0.004 0.000 0.790 121 A CB 0.325 19.331 19.000 0.009 0.000 1.042 121 A HN 0.172 nan 8.150 nan 0.000 0.497 122 S N 0.179 115.874 115.700 -0.009 0.000 2.673 122 S HA 0.333 4.803 4.470 -0.000 0.000 0.308 122 S C 1.549 176.148 174.600 -0.002 0.000 1.246 122 S CA 1.098 59.292 58.200 -0.009 0.000 1.077 122 S CB -0.138 63.055 63.200 -0.011 0.000 0.814 122 S HN 2.194 nan 8.310 nan 0.000 0.503 123 G N 1.637 110.436 108.800 -0.001 0.000 2.196 123 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.268 123 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.268 123 G C 0.406 175.311 174.900 0.007 0.000 0.975 123 G CA 0.544 45.645 45.100 0.002 0.000 0.648 123 G HN 1.326 nan 8.290 nan 0.000 0.538 124 V N -1.489 118.432 119.914 0.011 0.000 3.385 124 V HA 0.825 4.945 4.120 -0.000 0.000 0.301 124 V C -0.038 176.069 176.094 0.021 0.000 1.082 124 V CA -0.118 62.192 62.300 0.017 0.000 1.085 124 V CB 1.559 33.395 31.823 0.022 0.000 1.152 124 V HN 1.569 nan 8.190 nan 0.000 0.465 125 N N -0.647 118.067 118.700 0.024 0.000 3.049 125 N HA 0.643 5.383 4.740 -0.000 0.000 0.244 125 N C -1.048 174.477 175.510 0.025 0.000 1.203 125 N CA -0.156 52.910 53.050 0.028 0.000 0.945 125 N CB 1.334 39.834 38.487 0.022 0.000 1.616 125 N HN 1.194 nan 8.380 nan 0.000 0.505 126 A N 0.486 123.325 122.820 0.032 0.000 2.295 126 A HA 0.696 5.016 4.320 -0.000 0.000 0.318 126 A C -0.584 177.007 177.584 0.013 0.000 1.134 126 A CA -0.390 51.658 52.037 0.019 0.000 0.827 126 A CB 1.230 20.250 19.000 0.032 0.000 1.136 126 A HN 0.690 nan 8.150 nan 0.000 0.493 127 Q N 0.584 120.383 119.800 -0.000 0.000 2.333 127 Q HA 0.521 4.861 4.340 -0.000 0.000 0.265 127 Q C -1.286 174.709 176.000 -0.007 0.000 0.989 127 Q CA -0.442 55.361 55.803 0.000 0.000 0.842 127 Q CB 1.361 30.097 28.738 -0.002 0.000 1.262 127 Q HN 0.672 nan 8.270 nan 0.000 0.451 128 L N 5.468 126.690 121.223 -0.002 0.000 2.319 128 L HA 0.291 4.631 4.340 -0.000 0.000 0.280 128 L C -0.778 176.086 176.870 -0.009 0.000 1.099 128 L CA 0.697 55.527 54.840 -0.017 0.000 0.828 128 L CB 0.270 42.322 42.059 -0.010 0.000 1.150 128 L HN 0.955 nan 8.230 nan 0.000 0.442 129 L N 2.228 123.437 121.223 -0.024 0.000 2.670 129 L HA 0.300 4.640 4.340 -0.000 0.000 0.177 129 L C 0.526 177.401 176.870 0.008 0.000 1.181 129 L CA -0.043 54.794 54.840 -0.004 0.000 0.856 129 L CB -0.370 41.682 42.059 -0.011 0.000 1.205 129 L HN 0.475 nan 8.230 nan 0.000 0.506 130 T N -0.555 113.989 114.554 -0.017 0.000 2.882 130 T HA 0.381 4.731 4.350 -0.000 0.000 0.287 130 T C -0.941 173.739 174.700 -0.033 0.000 0.992 130 T CA -0.164 61.937 62.100 0.003 0.000 1.076 130 T CB 1.454 70.318 68.868 -0.006 0.000 0.961 130 T HN 0.096 nan 8.240 nan 0.000 0.490 131 H N 0.392 119.463 119.070 0.002 0.000 2.710 131 H HA 0.674 5.230 4.556 -0.000 0.000 0.361 131 H C -0.389 174.940 175.328 0.003 0.000 1.175 131 H CA -0.352 55.698 56.048 0.003 0.000 1.206 131 H CB 1.617 31.380 29.762 0.003 0.000 1.750 131 H HN 0.644 nan 8.280 nan 0.000 0.553 132 D N -0.681 119.840 120.400 0.201 0.000 2.827 132 D HA 0.072 4.712 4.640 -0.000 0.000 0.336 132 D C 0.014 176.377 176.300 0.104 0.000 1.374 132 D CA -0.455 53.610 54.000 0.108 0.000 0.794 132 D CB 1.170 42.001 40.800 0.051 0.000 1.364 132 D HN 0.582 nan 8.370 nan 0.000 0.464 133 R N -0.017 120.519 120.500 0.060 0.000 2.254 133 R HA 0.217 4.557 4.340 -0.000 0.000 0.195 133 R C 1.425 177.747 176.300 0.036 0.000 0.957 133 R CA 0.491 56.619 56.100 0.047 0.000 1.024 133 R CB 0.435 30.753 30.300 0.030 0.000 0.952 133 R HN 0.276 nan 8.270 nan 0.000 0.484 134 N N -0.298 118.419 118.700 0.030 0.000 2.684 134 N HA 0.033 4.773 4.740 -0.000 0.000 0.220 134 N C -0.165 175.352 175.510 0.011 0.000 1.037 134 N CA 0.396 53.457 53.050 0.019 0.000 0.975 134 N CB 0.831 39.326 38.487 0.014 0.000 1.426 134 N HN -0.110 nan 8.380 nan 0.000 0.450 135 V N 0.976 120.893 119.914 0.005 0.000 2.604 135 V HA 0.731 4.851 4.120 -0.000 0.000 0.305 135 V C -1.421 174.648 176.094 -0.042 0.000 1.043 135 V CA -0.649 61.644 62.300 -0.013 0.000 0.888 135 V CB 1.510 33.326 31.823 -0.012 0.000 0.995 135 V HN 0.232 nan 8.190 nan 0.000 0.429 136 A N 6.385 129.161 122.820 -0.074 0.000 2.277 136 A HA 0.719 5.038 4.320 -0.000 0.000 0.318 136 A C -0.594 176.927 177.584 -0.106 0.000 1.339 136 A CA -0.442 51.504 52.037 -0.152 0.000 0.875 136 A CB 0.936 19.808 19.000 -0.214 0.000 1.158 136 A HN 0.897 nan 8.150 nan 0.000 0.514 137 V N 3.254 123.112 119.914 -0.092 0.000 2.555 137 V HA 0.321 4.441 4.120 -0.000 0.000 0.286 137 V C 0.096 176.148 176.094 -0.070 0.000 1.044 137 V CA 0.061 62.321 62.300 -0.067 0.000 1.026 137 V CB 1.132 32.926 31.823 -0.047 0.000 0.981 137 V HN 0.595 nan 8.190 nan 0.000 0.480 138 V N 4.741 124.615 119.914 -0.066 0.000 2.709 138 V HA 0.435 4.555 4.120 -0.000 0.000 0.308 138 V C -0.153 175.901 176.094 -0.067 0.000 1.062 138 V CA -1.123 61.142 62.300 -0.059 0.000 0.901 138 V CB 2.003 33.796 31.823 -0.051 0.000 1.003 138 V HN 0.824 nan 8.190 nan 0.000 0.425 139 K N 4.590 124.960 120.400 -0.050 0.000 2.266 139 K HA 0.539 4.859 4.320 -0.000 0.000 0.274 139 K C -0.527 176.041 176.600 -0.054 0.000 1.090 139 K CA -0.462 55.794 56.287 -0.052 0.000 0.925 139 K CB 0.485 32.965 32.500 -0.032 0.000 1.225 139 K HN 0.604 nan 8.250 nan 0.000 0.458 140 L N 5.574 126.744 121.223 -0.087 0.000 2.473 140 L HA 0.103 4.443 4.340 -0.000 0.000 0.268 140 L C -0.978 175.866 176.870 -0.043 0.000 1.215 140 L CA -1.488 53.300 54.840 -0.087 0.000 0.823 140 L CB 0.274 42.227 42.059 -0.178 0.000 1.099 140 L HN 0.566 nan 8.230 nan 0.000 0.483 141 P HA -0.160 nan 4.420 nan 0.000 0.222 141 P C 1.048 178.345 177.300 -0.005 0.000 1.142 141 P CA 1.219 64.319 63.100 -0.000 0.000 0.788 141 P CB 0.080 31.791 31.700 0.019 0.000 0.767 142 S N -2.271 113.419 115.700 -0.017 0.000 2.548 142 S HA 0.336 4.806 4.470 -0.000 0.000 0.215 142 S C 1.629 176.217 174.600 -0.020 0.000 0.976 142 S CA 0.487 58.678 58.200 -0.014 0.000 0.908 142 S CB -0.745 62.444 63.200 -0.018 0.000 0.781 142 S HN 0.293 nan 8.310 nan 0.000 0.519 143 G N 0.947 109.731 108.800 -0.027 0.000 2.176 143 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.232 143 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.232 143 G C -0.209 174.669 174.900 -0.037 0.000 0.986 143 G CA 0.127 45.211 45.100 -0.026 0.000 0.643 143 G HN 0.694 nan 8.290 nan 0.000 0.522 144 E N 0.753 120.920 120.200 -0.054 0.000 2.313 144 E HA 0.479 4.829 4.350 -0.000 0.000 0.276 144 E C 0.558 177.109 176.600 -0.081 0.000 1.031 144 E CA -0.807 55.553 56.400 -0.067 0.000 0.857 144 E CB 0.201 29.850 29.700 -0.085 0.000 1.040 144 E HN 0.105 nan 8.360 nan 0.000 0.408 145 M N 4.229 123.788 119.600 -0.068 0.000 2.319 145 M HA 0.160 4.640 4.480 -0.000 0.000 0.343 145 M C -0.401 175.848 176.300 -0.085 0.000 1.364 145 M CA -0.306 54.954 55.300 -0.067 0.000 1.292 145 M CB -0.201 32.372 32.600 -0.046 0.000 1.432 145 M HN 0.212 nan 8.290 nan 0.000 0.448 146 K N 3.796 124.126 120.400 -0.117 0.000 2.267 146 K HA 0.288 4.608 4.320 -0.000 0.000 0.282 146 K C -0.439 176.105 176.600 -0.093 0.000 1.078 146 K CA -0.116 56.087 56.287 -0.140 0.000 0.903 146 K CB 0.587 32.930 32.500 -0.262 0.000 1.111 146 K HN 0.420 nan 8.250 nan 0.000 0.475 147 R N 4.664 125.126 120.500 -0.064 0.000 2.248 147 R HA 0.300 4.640 4.340 -0.000 0.000 0.328 147 R C -0.369 175.916 176.300 -0.025 0.000 1.067 147 R CA -0.192 55.883 56.100 -0.041 0.000 0.924 147 R CB 0.299 30.581 30.300 -0.029 0.000 1.013 147 R HN 0.448 nan 8.270 nan 0.000 0.454 148 L N 1.106 122.316 121.223 -0.021 0.000 2.323 148 L HA 0.311 4.651 4.340 -0.000 0.000 0.265 148 L C 0.057 176.929 176.870 0.002 0.000 1.012 148 L CA -1.142 53.703 54.840 0.008 0.000 0.820 148 L CB 1.877 43.955 42.059 0.032 0.000 1.334 148 L HN 0.502 nan 8.230 nan 0.000 0.427 149 D N 3.097 123.508 120.400 0.019 0.000 2.417 149 D HA 0.040 4.680 4.640 -0.000 0.000 0.250 149 D C -1.622 174.683 176.300 0.008 0.000 1.166 149 D CA -1.303 52.706 54.000 0.015 0.000 0.881 149 D CB 1.596 42.410 40.800 0.024 0.000 1.164 149 D HN 0.253 nan 8.370 nan 0.000 0.467 150 P HA -0.155 nan 4.420 nan 0.000 0.229 150 P C 0.827 178.138 177.300 0.018 0.000 1.150 150 P CA 0.728 63.825 63.100 -0.005 0.000 0.765 150 P CB 0.488 32.198 31.700 0.016 0.000 0.783 151 Q N -0.853 118.960 119.800 0.021 0.000 2.360 151 Q HA 0.082 4.422 4.340 -0.000 0.000 0.202 151 Q C 0.125 176.139 176.000 0.023 0.000 0.915 151 Q CA 0.070 55.886 55.803 0.022 0.000 0.943 151 Q CB -0.867 27.882 28.738 0.019 0.000 1.064 151 Q HN 0.145 nan 8.270 nan 0.000 0.511 152 C N 2.504 121.822 119.300 0.030 0.000 2.624 152 C HA 0.264 4.724 4.460 -0.000 0.000 0.397 152 C C 0.489 175.504 174.990 0.042 0.000 1.331 152 C CA -0.562 58.484 59.018 0.046 0.000 1.716 152 C CB -0.793 26.986 27.740 0.065 0.000 2.452 152 C HN 0.376 nan 8.230 nan 0.000 0.586 153 R N 2.245 122.769 120.500 0.040 0.000 2.679 153 R HA 0.579 4.919 4.340 -0.000 0.000 0.269 153 R C 0.029 176.340 176.300 0.019 0.000 1.076 153 R CA 0.043 56.131 56.100 -0.019 0.000 1.160 153 R CB 0.455 30.690 30.300 -0.109 0.000 1.054 153 R HN 0.851 nan 8.270 nan 0.000 0.507 154 A N 0.810 123.594 122.820 -0.059 0.000 2.612 154 A HA 0.469 4.789 4.320 -0.000 0.000 0.293 154 A C -1.051 176.517 177.584 -0.027 0.000 1.075 154 A CA -0.752 51.309 52.037 0.040 0.000 0.680 154 A CB 1.988 21.030 19.000 0.069 0.000 1.279 154 A HN 0.541 nan 8.150 nan 0.000 0.411 155 T N 1.582 116.171 114.554 0.059 0.000 2.829 155 T HA 0.540 4.890 4.350 -0.000 0.000 0.282 155 T C 0.052 174.777 174.700 0.042 0.000 0.990 155 T CA -0.055 62.071 62.100 0.043 0.000 1.028 155 T CB 0.573 69.501 68.868 0.101 0.000 0.951 155 T HN 0.430 nan 8.240 nan 0.000 0.460 156 I N 3.006 123.592 120.570 0.026 0.000 2.441 156 I HA 0.527 4.697 4.170 -0.000 0.000 0.287 156 I C 1.068 177.201 176.117 0.026 0.000 1.049 156 I CA 0.574 61.890 61.300 0.025 0.000 1.381 156 I CB 0.409 38.420 38.000 0.019 0.000 1.409 156 I HN 0.935 nan 8.210 nan 0.000 0.523 157 G N 4.438 113.253 108.800 0.025 0.000 2.381 157 G HA2 0.079 4.039 3.960 -0.000 0.000 0.672 157 G HA3 0.079 4.039 3.960 -0.000 0.000 0.672 157 G C -0.968 173.946 174.900 0.024 0.000 1.324 157 G CA -0.541 44.572 45.100 0.021 0.000 0.975 157 G HN 0.750 nan 8.290 nan 0.000 0.593 158 V N -1.562 118.363 119.914 0.018 0.000 2.716 158 V HA 0.837 4.957 4.120 -0.000 0.000 0.304 158 V C 1.095 177.198 176.094 0.016 0.000 1.053 158 V CA -0.857 61.454 62.300 0.018 0.000 0.984 158 V CB 1.427 33.257 31.823 0.012 0.000 1.021 158 V HN 1.358 nan 8.190 nan 0.000 0.467 159 V N 3.010 122.933 119.914 0.016 0.000 2.763 159 V HA 0.422 4.542 4.120 -0.000 0.000 0.306 159 V C 1.210 177.306 176.094 0.003 0.000 1.059 159 V CA 0.561 62.866 62.300 0.009 0.000 1.138 159 V CB 0.511 32.338 31.823 0.006 0.000 0.940 159 V HN 1.380 nan 8.190 nan 0.000 0.489 160 A N 3.420 126.239 122.820 -0.001 0.000 2.386 160 A HA 0.550 4.870 4.320 -0.000 0.000 0.246 160 A C 1.440 179.020 177.584 -0.007 0.000 1.089 160 A CA 0.350 52.385 52.037 -0.004 0.000 0.790 160 A CB -0.295 18.702 19.000 -0.005 0.000 1.042 160 A HN 2.320 nan 8.150 nan 0.000 0.497 161 G N -0.220 108.577 108.800 -0.005 0.000 2.147 161 G HA2 0.094 4.054 3.960 -0.000 0.000 0.244 161 G HA3 0.094 4.054 3.960 -0.000 0.000 0.244 161 G C 0.825 175.720 174.900 -0.009 0.000 1.005 161 G CA 0.566 45.663 45.100 -0.006 0.000 0.713 161 G HN 1.937 nan 8.290 nan 0.000 0.515 162 G N -1.380 107.415 108.800 -0.007 0.000 2.630 162 G HA2 0.515 4.475 3.960 -0.000 0.000 0.236 162 G HA3 0.515 4.475 3.960 -0.000 0.000 0.236 162 G C 1.535 176.427 174.900 -0.013 0.000 1.248 162 G CA 1.340 46.436 45.100 -0.008 0.000 0.844 162 G HN 1.929 nan 8.290 nan 0.000 0.588 163 G N 0.286 109.078 108.800 -0.014 0.000 2.162 163 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.260 163 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.260 163 G C 1.382 176.261 174.900 -0.035 0.000 0.976 163 G CA 0.969 46.057 45.100 -0.021 0.000 0.655 163 G HN 0.884 nan 8.290 nan 0.000 0.533 164 R N -0.086 120.392 120.500 -0.037 0.000 2.105 164 R HA -0.084 4.256 4.340 -0.000 0.000 0.239 164 R C 2.321 178.567 176.300 -0.090 0.000 1.135 164 R CA 2.097 58.162 56.100 -0.059 0.000 0.967 164 R CB -0.505 29.769 30.300 -0.044 0.000 0.861 164 R HN 0.373 nan 8.270 nan 0.000 0.442 165 T N 1.008 115.526 114.554 -0.060 0.000 3.035 165 T HA -0.058 4.292 4.350 -0.000 0.000 0.268 165 T C 0.738 175.402 174.700 -0.059 0.000 1.109 165 T CA 1.073 63.139 62.100 -0.056 0.000 1.119 165 T CB -0.138 68.723 68.868 -0.013 0.000 0.900 165 T HN 0.325 nan 8.240 nan 0.000 0.503 166 D N 1.071 121.438 120.400 -0.054 0.000 2.178 166 D HA -0.003 4.637 4.640 -0.000 0.000 0.202 166 D C 1.069 177.334 176.300 -0.057 0.000 0.974 166 D CA 0.987 54.961 54.000 -0.043 0.000 0.841 166 D CB 0.060 40.840 40.800 -0.033 0.000 0.953 166 D HN 0.367 nan 8.370 nan 0.000 0.478 167 K N 1.713 122.057 120.400 -0.094 0.000 2.201 167 K HA 0.226 4.546 4.320 -0.000 0.000 0.278 167 K C -2.410 174.097 176.600 -0.155 0.000 1.027 167 K CA -1.513 54.711 56.287 -0.106 0.000 0.909 167 K CB 1.433 33.863 32.500 -0.117 0.000 1.062 167 K HN -0.118 nan 8.250 nan 0.000 0.465 168 P HA 0.062 nan 4.420 nan 0.000 0.277 168 P C 0.088 177.343 177.300 -0.076 0.000 1.240 168 P CA -0.230 62.841 63.100 -0.049 0.000 0.798 168 P CB 0.501 32.218 31.700 0.028 0.000 0.979 169 F N 0.628 120.589 119.950 0.018 0.000 2.293 169 F HA -0.188 4.339 4.527 -0.000 0.000 0.300 169 F C 2.186 178.004 175.800 0.029 0.000 1.086 169 F CA 1.128 59.138 58.000 0.018 0.000 1.375 169 F CB -0.321 38.685 39.000 0.011 0.000 1.045 169 F HN 0.066 nan 8.300 nan 0.000 0.516 170 V N -1.704 118.332 119.914 0.205 0.000 0.524 170 V HA -0.437 3.683 4.120 -0.000 0.000 0.092 170 V C 0.407 176.582 176.094 0.135 0.000 2.204 170 V CA 2.296 64.675 62.300 0.132 0.000 3.556 170 V CB -1.473 30.403 31.823 0.088 0.000 0.846 170 V HN 0.464 nan 8.190 nan 0.000 0.884 171 K N 0.257 120.749 120.400 0.153 0.000 2.385 171 K HA 0.902 5.222 4.320 -0.000 0.000 0.248 171 K C 0.771 177.456 176.600 0.142 0.000 0.955 171 K CA -0.152 56.213 56.287 0.129 0.000 0.816 171 K CB 2.494 35.056 32.500 0.103 0.000 1.250 171 K HN 0.403 nan 8.250 nan 0.000 0.434 172 A N 2.211 125.117 122.820 0.143 0.000 1.917 172 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 172 A C 2.089 179.772 177.584 0.164 0.000 1.182 172 A CA 2.231 54.397 52.037 0.215 0.000 0.633 172 A CB -1.564 17.583 19.000 0.245 0.000 0.819 172 A HN 1.000 nan 8.150 nan 0.000 0.448 173 G N 0.088 108.950 108.800 0.104 0.000 2.469 173 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.219 173 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.219 173 G C 1.396 176.342 174.900 0.076 0.000 1.150 173 G CA 1.302 46.424 45.100 0.036 0.000 0.763 173 G HN 0.566 nan 8.290 nan 0.000 0.561 174 N N 0.487 119.286 118.700 0.165 0.000 2.120 174 N HA -0.054 4.686 4.740 -0.000 0.000 0.188 174 N C 2.107 177.687 175.510 0.116 0.000 1.024 174 N CA 0.778 53.980 53.050 0.254 0.000 0.852 174 N CB -0.265 38.415 38.487 0.321 0.000 1.003 174 N HN 0.139 nan 8.380 nan 0.000 0.424 175 K N 0.671 120.951 120.400 -0.200 0.000 2.026 175 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 175 K C 1.933 178.020 176.600 -0.855 0.000 1.048 175 K CA 1.053 56.857 56.287 -0.805 0.000 0.929 175 K CB -0.613 31.268 32.500 -1.031 0.000 0.713 175 K HN 0.379 nan 8.250 nan 0.000 0.439 176 H N 0.310 118.866 119.070 -0.857 0.000 2.289 176 H HA -0.177 4.379 4.556 -0.000 0.000 0.294 176 H C 1.986 177.079 175.328 -0.391 0.000 1.095 176 H CA 2.368 58.029 56.048 -0.646 0.000 1.256 176 H CB -0.062 29.518 29.762 -0.303 0.000 1.359 176 H HN 0.317 nan 8.280 nan 0.000 0.487 177 H N 0.047 119.025 119.070 -0.154 0.000 2.389 177 H HA -0.068 4.488 4.556 -0.000 0.000 0.299 177 H C 2.343 177.589 175.328 -0.136 0.000 1.081 177 H CA 1.443 57.421 56.048 -0.118 0.000 1.345 177 H CB -0.128 29.656 29.762 0.037 0.000 1.393 177 H HN 0.446 nan 8.280 nan 0.000 0.520 178 K N 0.228 120.615 120.400 -0.021 0.000 2.025 178 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 178 K C 2.103 178.634 176.600 -0.115 0.000 1.049 178 K CA 0.901 57.181 56.287 -0.011 0.000 0.933 178 K CB 0.063 32.602 32.500 0.064 0.000 0.714 178 K HN -0.026 nan 8.250 nan 0.000 0.438 179 M N 1.730 121.149 119.600 -0.302 0.000 2.144 179 M HA -0.163 4.317 4.480 -0.000 0.000 0.260 179 M C 1.857 178.059 176.300 -0.164 0.000 1.067 179 M CA 1.603 56.730 55.300 -0.287 0.000 1.095 179 M CB -0.255 32.043 32.600 -0.504 0.000 1.365 179 M HN 0.038 nan 8.290 nan 0.000 0.406 180 K N -0.669 119.605 120.400 -0.210 0.000 2.442 180 K HA -0.002 4.318 4.320 -0.000 0.000 0.198 180 K C 0.875 177.453 176.600 -0.035 0.000 1.044 180 K CA 1.134 57.337 56.287 -0.140 0.000 0.948 180 K CB -0.004 32.375 32.500 -0.202 0.000 0.762 180 K HN 0.331 nan 8.250 nan 0.000 0.472 181 A N 0.674 123.497 122.820 0.004 0.000 2.500 181 A HA 0.235 4.555 4.320 -0.000 0.000 0.267 181 A C -0.271 177.408 177.584 0.158 0.000 1.290 181 A CA -0.467 51.628 52.037 0.096 0.000 0.928 181 A CB 0.207 19.281 19.000 0.123 0.000 1.066 181 A HN 0.012 nan 8.150 nan 0.000 0.516 182 R N -1.615 118.939 120.500 0.090 0.000 2.855 182 R HA 0.476 4.816 4.340 -0.000 0.000 0.266 182 R C 0.097 176.448 176.300 0.086 0.000 1.034 182 R CA -0.374 55.798 56.100 0.120 0.000 0.944 182 R CB 0.936 31.277 30.300 0.068 0.000 1.219 182 R HN 0.133 nan 8.270 nan 0.000 0.474 183 G N 0.887 109.752 108.800 0.107 0.000 3.209 183 G HA2 0.316 4.276 3.960 -0.000 0.000 0.274 183 G HA3 0.316 4.276 3.960 -0.000 0.000 0.274 183 G C -0.719 174.245 174.900 0.106 0.000 0.850 183 G CA 0.193 45.350 45.100 0.094 0.000 1.907 183 G HN 0.303 nan 8.290 nan 0.000 0.591 184 T N 0.220 114.826 114.554 0.086 0.000 3.032 184 T HA 0.338 4.688 4.350 -0.000 0.000 0.312 184 T C -0.559 174.196 174.700 0.092 0.000 1.078 184 T CA -0.868 61.299 62.100 0.112 0.000 1.028 184 T CB 2.354 71.279 68.868 0.096 0.000 1.091 184 T HN 0.329 nan 8.240 nan 0.000 0.457 185 K N 2.027 122.494 120.400 0.113 0.000 2.297 185 K HA 0.542 4.862 4.320 -0.000 0.000 0.286 185 K C -1.468 175.234 176.600 0.170 0.000 1.053 185 K CA -0.505 55.799 56.287 0.029 0.000 0.940 185 K CB 0.594 33.059 32.500 -0.058 0.000 1.019 185 K HN 0.695 nan 8.250 nan 0.000 0.475 186 W N 6.539 127.803 121.300 -0.061 0.000 3.167 186 W HA 0.461 5.121 4.660 -0.000 0.000 0.324 186 W C -2.337 174.158 176.519 -0.040 0.000 1.230 186 W CA -1.501 55.817 57.345 -0.045 0.000 1.184 186 W CB 1.113 30.537 29.460 -0.059 0.000 1.414 186 W HN 0.630 nan 8.180 nan 0.000 0.551 187 P HA 0.282 nan 4.420 nan 0.000 0.286 187 P C -1.162 175.794 177.300 -0.572 0.000 1.293 187 P CA -0.144 62.084 63.100 -1.452 0.000 0.770 187 P CB 0.826 31.696 31.700 -1.382 0.000 1.206 188 N N -0.556 117.876 118.700 -0.446 0.000 2.408 188 N HA 0.298 5.038 4.740 -0.000 0.000 0.280 188 N C -0.791 174.622 175.510 -0.161 0.000 1.002 188 N CA -0.431 52.508 53.050 -0.185 0.000 0.907 188 N CB 1.967 40.412 38.487 -0.070 0.000 1.161 188 N HN 0.101 nan 8.380 nan 0.000 0.488 189 V N 2.861 122.702 119.914 -0.121 0.000 2.394 189 V HA 0.298 4.418 4.120 -0.000 0.000 0.282 189 V C 0.662 176.700 176.094 -0.094 0.000 1.031 189 V CA -0.728 61.510 62.300 -0.104 0.000 0.881 189 V CB 1.125 32.893 31.823 -0.092 0.000 0.982 189 V HN 0.511 nan 8.190 nan 0.000 0.451 190 R N 2.922 123.374 120.500 -0.079 0.000 2.590 190 R HA 0.235 4.575 4.340 -0.000 0.000 0.274 190 R C 1.587 177.810 176.300 -0.129 0.000 1.061 190 R CA 0.680 56.735 56.100 -0.075 0.000 1.081 190 R CB 0.382 30.663 30.300 -0.032 0.000 0.984 190 R HN 0.924 nan 8.270 nan 0.000 0.448 191 G N 1.303 109.960 108.800 -0.239 0.000 2.440 191 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 191 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 191 G C 1.153 175.993 174.900 -0.100 0.000 1.154 191 G CA 0.527 45.328 45.100 -0.499 0.000 0.767 191 G HN 0.416 nan 8.290 nan 0.000 0.552 192 V N 1.141 121.078 119.914 0.040 0.000 2.828 192 V HA -0.052 4.068 4.120 -0.000 0.000 0.260 192 V C 2.912 179.020 176.094 0.022 0.000 1.101 192 V CA 1.694 64.031 62.300 0.062 0.000 1.123 192 V CB -0.307 31.535 31.823 0.031 0.000 0.704 192 V HN 0.486 nan 8.190 nan 0.000 0.493 193 A N -1.458 121.358 122.820 -0.006 0.000 2.275 193 A HA 0.358 4.678 4.320 -0.000 0.000 0.212 193 A C 1.100 178.679 177.584 -0.008 0.000 1.201 193 A CA 0.109 52.141 52.037 -0.009 0.000 0.843 193 A CB -0.099 18.886 19.000 -0.025 0.000 0.873 193 A HN 0.479 nan 8.150 nan 0.000 0.492 194 M N -0.094 119.503 119.600 -0.004 0.000 2.513 194 M HA 0.287 4.767 4.480 -0.000 0.000 0.291 194 M C -0.391 175.928 176.300 0.032 0.000 1.190 194 M CA -0.771 54.534 55.300 0.009 0.000 0.960 194 M CB 0.292 32.897 32.600 0.009 0.000 1.517 194 M HN 0.057 nan 8.290 nan 0.000 0.499 195 N N 0.307 119.027 118.700 0.033 0.000 2.513 195 N HA 0.236 4.976 4.740 -0.000 0.000 0.274 195 N C 0.557 176.095 175.510 0.047 0.000 1.189 195 N CA 0.035 53.104 53.050 0.033 0.000 0.975 195 N CB 1.361 39.862 38.487 0.023 0.000 1.157 195 N HN 0.769 nan 8.380 nan 0.000 0.465 196 A N 1.565 124.409 122.820 0.040 0.000 1.948 196 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 196 A C 2.094 179.697 177.584 0.032 0.000 1.177 196 A CA 1.545 53.607 52.037 0.041 0.000 0.636 196 A CB -0.698 18.318 19.000 0.027 0.000 0.815 196 A HN 0.506 nan 8.150 nan 0.000 0.449 197 V N 0.219 120.147 119.914 0.024 0.000 2.594 197 V HA -0.199 3.921 4.120 -0.000 0.000 0.253 197 V C 1.512 177.617 176.094 0.018 0.000 1.069 197 V CA 2.642 64.950 62.300 0.015 0.000 1.082 197 V CB -0.516 31.314 31.823 0.012 0.000 0.680 197 V HN 0.579 nan 8.190 nan 0.000 0.469 198 D N -1.906 118.517 120.400 0.039 0.000 2.346 198 D HA 0.146 4.786 4.640 -0.000 0.000 0.206 198 D C 0.416 176.780 176.300 0.106 0.000 1.001 198 D CA 0.514 54.547 54.000 0.055 0.000 0.871 198 D CB 0.352 41.185 40.800 0.055 0.000 0.943 198 D HN 0.698 nan 8.370 nan 0.000 0.518 199 H N -2.036 117.017 119.070 -0.029 0.000 3.094 199 H HA 0.165 4.721 4.556 -0.000 0.000 0.335 199 H C -2.254 173.043 175.328 -0.052 0.000 1.254 199 H CA -0.889 55.123 56.048 -0.061 0.000 1.240 199 H CB 1.946 31.672 29.762 -0.059 0.000 1.936 199 H HN -0.339 nan 8.280 nan 0.000 0.536 200 P HA -0.119 nan 4.420 nan 0.000 0.217 200 P C 0.598 178.014 177.300 0.193 0.000 1.148 200 P CA 1.501 64.482 63.100 -0.199 0.000 0.828 200 P CB 0.108 31.539 31.700 -0.448 0.000 0.783 201 F N -1.719 118.384 119.950 0.255 0.000 2.765 201 F HA 0.218 4.745 4.527 -0.000 0.000 0.302 201 F C 1.705 177.547 175.800 0.070 0.000 1.111 201 F CA -0.880 57.215 58.000 0.158 0.000 1.359 201 F CB 0.049 39.161 39.000 0.187 0.000 1.097 201 F HN -0.116 nan 8.300 nan 0.000 0.577 202 G N 0.423 109.386 108.800 0.271 0.000 2.572 202 G HA2 0.461 4.421 3.960 -0.000 0.000 0.261 202 G HA3 0.461 4.421 3.960 -0.000 0.000 0.261 202 G C 0.254 175.193 174.900 0.065 0.000 1.197 202 G CA 0.464 45.645 45.100 0.133 0.000 0.870 202 G HN 0.459 nan 8.290 nan 0.000 0.548 203 G N -1.184 107.639 108.800 0.040 0.000 2.472 203 G HA2 0.532 4.492 3.960 -0.000 0.000 0.205 203 G HA3 0.532 4.492 3.960 -0.000 0.000 0.205 203 G C 0.601 175.512 174.900 0.019 0.000 1.270 203 G CA 0.470 45.584 45.100 0.024 0.000 0.974 203 G HN 2.858 nan 8.290 nan 0.000 0.542 204 G N -1.820 106.997 108.800 0.028 0.000 2.801 204 G HA2 0.373 4.333 3.960 -0.000 0.000 0.686 204 G HA3 0.373 4.333 3.960 -0.000 0.000 0.686 204 G C 1.425 176.371 174.900 0.077 0.000 1.507 204 G CA 0.881 46.023 45.100 0.071 0.000 0.980 204 G HN 2.437 nan 8.290 nan 0.000 0.589 205 G N 0.454 109.304 108.800 0.084 0.000 2.650 205 G HA2 0.364 4.324 3.960 -0.000 0.000 0.214 205 G HA3 0.364 4.324 3.960 -0.000 0.000 0.214 205 G C 0.819 175.752 174.900 0.055 0.000 1.136 205 G CA 1.389 46.522 45.100 0.054 0.000 0.789 205 G HN 1.207 nan 8.290 nan 0.000 0.536 206 R N -0.921 119.636 120.500 0.095 0.000 2.799 206 R HA 0.482 4.822 4.340 -0.000 0.000 0.270 206 R C -1.310 175.092 176.300 0.170 0.000 1.010 206 R CA -0.890 55.261 56.100 0.084 0.000 0.916 206 R CB 0.990 31.305 30.300 0.024 0.000 1.228 206 R HN -0.007 nan 8.270 nan 0.000 0.469 207 Q N 1.537 121.407 119.800 0.116 0.000 2.314 207 Q HA 0.234 4.574 4.340 -0.000 0.000 0.257 207 Q C -1.065 175.041 176.000 0.177 0.000 0.975 207 Q CA -0.049 55.822 55.803 0.113 0.000 0.933 207 Q CB 0.706 29.474 28.738 0.050 0.000 1.195 207 Q HN 0.778 nan 8.270 nan 0.000 0.426 208 H N -0.038 119.005 119.070 -0.044 0.000 3.081 208 H HA 0.406 4.962 4.556 -0.000 0.000 0.322 208 H C -3.040 172.208 175.328 -0.134 0.000 1.266 208 H CA -2.018 53.977 56.048 -0.088 0.000 1.279 208 H CB 0.724 30.444 29.762 -0.071 0.000 1.954 208 H HN 0.290 nan 8.280 nan 0.000 0.530 209 P HA 0.105 nan 4.420 nan 0.000 0.271 209 P C 0.691 177.722 177.300 -0.449 0.000 1.218 209 P CA 0.146 62.879 63.100 -0.613 0.000 0.780 209 P CB 1.244 32.337 31.700 -1.013 0.000 0.901 210 G N 1.760 110.390 108.800 -0.282 0.000 2.920 210 G HA2 0.027 3.987 3.960 -0.000 0.000 0.208 210 G HA3 0.027 3.987 3.960 -0.000 0.000 0.208 210 G C 0.482 175.349 174.900 -0.054 0.000 1.159 210 G CA 0.166 45.162 45.100 -0.173 0.000 0.784 210 G HN 0.458 nan 8.290 nan 0.000 0.535 211 K N -0.784 119.584 120.400 -0.053 0.000 2.556 211 K HA 0.337 4.657 4.320 -0.000 0.000 0.289 211 K C -2.912 173.673 176.600 -0.024 0.000 1.040 211 K CA -1.611 54.678 56.287 0.004 0.000 0.894 211 K CB 1.592 34.134 32.500 0.069 0.000 1.547 211 K HN -0.220 nan 8.250 nan 0.000 0.417 212 P HA 0.114 nan 4.420 nan 0.000 0.271 212 P C -0.521 176.818 177.300 0.064 0.000 1.216 212 P CA -0.070 63.038 63.100 0.012 0.000 0.776 212 P CB 0.781 32.496 31.700 0.026 0.000 0.881 213 K N 0.379 120.809 120.400 0.051 0.000 2.288 213 K HA 0.036 4.356 4.320 -0.000 0.000 0.201 213 K C 0.579 177.289 176.600 0.183 0.000 1.048 213 K CA 0.653 57.053 56.287 0.188 0.000 0.956 213 K CB -0.063 32.512 32.500 0.126 0.000 0.746 213 K HN 0.365 nan 8.250 nan 0.000 0.461 214 S N 1.820 117.582 115.700 0.103 0.000 2.414 214 S HA 0.115 4.585 4.470 -0.000 0.000 0.290 214 S C -0.186 174.455 174.600 0.068 0.000 1.160 214 S CA -0.403 57.843 58.200 0.077 0.000 1.069 214 S CB 0.044 63.275 63.200 0.050 0.000 1.012 214 S HN 0.102 nan 8.310 nan 0.000 0.510 215 I N 3.153 123.761 120.570 0.063 0.000 2.488 215 I HA 0.336 4.506 4.170 -0.000 0.000 0.299 215 I C 0.503 176.634 176.117 0.023 0.000 0.984 215 I CA -0.092 61.231 61.300 0.039 0.000 1.250 215 I CB 1.640 39.653 38.000 0.021 0.000 1.389 215 I HN 0.510 nan 8.210 nan 0.000 0.488 216 S N 5.808 121.517 115.700 0.014 0.000 2.564 216 S HA 0.192 4.662 4.470 -0.000 0.000 0.278 216 S C 1.418 176.020 174.600 0.002 0.000 1.333 216 S CA -0.202 58.003 58.200 0.009 0.000 1.048 216 S CB 0.578 63.782 63.200 0.006 0.000 0.900 216 S HN 0.683 nan 8.310 nan 0.000 0.505 217 R N 2.479 122.981 120.500 0.003 0.000 2.105 217 R HA -0.076 4.264 4.340 -0.000 0.000 0.239 217 R C 0.947 177.244 176.300 -0.005 0.000 1.135 217 R CA 1.340 57.440 56.100 -0.000 0.000 0.967 217 R CB -0.721 29.580 30.300 0.002 0.000 0.861 217 R HN 0.685 nan 8.270 nan 0.000 0.442 218 N N 0.663 119.360 118.700 -0.005 0.000 2.571 218 N HA -0.017 4.723 4.740 -0.000 0.000 0.189 218 N C 0.126 175.628 175.510 -0.013 0.000 1.154 218 N CA 0.303 53.348 53.050 -0.008 0.000 0.907 218 N CB 0.008 38.492 38.487 -0.006 0.000 0.977 218 N HN 0.119 nan 8.380 nan 0.000 0.449 219 A N 2.588 125.399 122.820 -0.015 0.000 2.511 219 A HA 0.231 4.551 4.320 -0.000 0.000 0.242 219 A C -1.821 175.744 177.584 -0.031 0.000 1.069 219 A CA -0.820 51.202 52.037 -0.024 0.000 0.763 219 A CB -0.055 18.928 19.000 -0.028 0.000 1.001 219 A HN 0.046 nan 8.150 nan 0.000 0.498 220 P HA 0.256 nan 4.420 nan 0.000 0.277 220 P C -2.812 174.457 177.300 -0.053 0.000 1.240 220 P CA -1.531 61.545 63.100 -0.040 0.000 0.798 220 P CB 0.229 31.906 31.700 -0.038 0.000 0.979 221 P HA 0.067 nan 4.420 nan 0.000 0.267 221 P C 0.786 178.041 177.300 -0.076 0.000 1.205 221 P CA 0.852 63.914 63.100 -0.063 0.000 0.765 221 P CB 0.226 31.892 31.700 -0.056 0.000 0.828 222 G N 3.538 112.278 108.800 -0.100 0.000 2.428 222 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.199 222 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.199 222 G C 1.064 175.865 174.900 -0.164 0.000 1.005 222 G CA -0.001 45.027 45.100 -0.120 0.000 0.671 222 G HN 0.588 nan 8.290 nan 0.000 0.485 223 R N 0.780 121.195 120.500 -0.142 0.000 2.394 223 R HA 0.245 4.585 4.340 -0.000 0.000 0.220 223 R C 0.798 177.004 176.300 -0.156 0.000 0.887 223 R CA 0.295 56.301 56.100 -0.156 0.000 1.034 223 R CB 0.124 30.366 30.300 -0.097 0.000 1.179 223 R HN 0.168 nan 8.270 nan 0.000 0.561 224 K N 2.428 122.754 120.400 -0.124 0.000 2.127 224 K HA 0.122 4.442 4.320 -0.000 0.000 0.261 224 K C -0.690 175.839 176.600 -0.119 0.000 1.129 224 K CA -0.172 56.059 56.287 -0.095 0.000 0.993 224 K CB 0.272 32.736 32.500 -0.060 0.000 1.410 224 K HN 0.066 nan 8.250 nan 0.000 0.380 225 V N -0.133 119.687 119.914 -0.158 0.000 3.181 225 V HA 0.869 4.989 4.120 -0.000 0.000 0.308 225 V C 0.394 176.432 176.094 -0.094 0.000 1.214 225 V CA -0.044 62.148 62.300 -0.180 0.000 1.053 225 V CB 1.011 32.585 31.823 -0.415 0.000 1.069 225 V HN 0.830 nan 8.190 nan 0.000 0.441 226 G N 1.278 110.081 108.800 0.005 0.000 2.509 226 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.256 226 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.256 226 G C -0.644 174.339 174.900 0.138 0.000 1.152 226 G CA 0.390 45.617 45.100 0.212 0.000 0.951 226 G HN 1.173 nan 8.290 nan 0.000 0.559 227 D N 1.869 122.356 120.400 0.144 0.000 2.468 227 D HA 0.433 5.073 4.640 -0.000 0.000 0.218 227 D C 0.821 177.160 176.300 0.064 0.000 1.155 227 D CA -0.027 54.028 54.000 0.090 0.000 0.924 227 D CB 0.192 41.042 40.800 0.083 0.000 1.029 227 D HN 0.527 nan 8.370 nan 0.000 0.515 228 I N 1.352 121.950 120.570 0.046 0.000 2.662 228 I HA -0.022 4.148 4.170 -0.000 0.000 0.285 228 I C 1.300 177.433 176.117 0.026 0.000 1.161 228 I CA -0.213 61.104 61.300 0.029 0.000 1.415 228 I CB 0.385 38.396 38.000 0.019 0.000 1.385 228 I HN 0.409 nan 8.210 nan 0.000 0.552 229 A N 4.625 127.458 122.820 0.022 0.000 2.681 229 A HA -0.213 4.107 4.320 -0.000 0.000 0.304 229 A C 0.912 178.509 177.584 0.021 0.000 1.516 229 A CA 0.882 52.931 52.037 0.019 0.000 0.837 229 A CB -2.085 16.924 19.000 0.014 0.000 0.998 229 A HN 0.955 nan 8.150 nan 0.000 0.466 230 S N -0.999 114.718 115.700 0.027 0.000 2.546 230 S HA 0.269 4.739 4.470 -0.000 0.000 0.290 230 S C 0.866 175.479 174.600 0.022 0.000 1.262 230 S CA 0.354 58.570 58.200 0.027 0.000 1.083 230 S CB 0.898 64.118 63.200 0.033 0.000 0.859 230 S HN 0.526 nan 8.310 nan 0.000 0.495 231 K N 2.451 122.862 120.400 0.018 0.000 2.288 231 K HA -0.011 4.309 4.320 -0.000 0.000 0.201 231 K C 0.964 177.573 176.600 0.015 0.000 1.048 231 K CA 0.925 57.221 56.287 0.015 0.000 0.956 231 K CB -0.121 32.386 32.500 0.012 0.000 0.746 231 K HN 0.903 nan 8.250 nan 0.000 0.461 232 R N -1.342 119.168 120.500 0.017 0.000 2.789 232 R HA 0.256 4.596 4.340 -0.000 0.000 0.279 232 R C -1.311 175.001 176.300 0.020 0.000 1.010 232 R CA -0.922 55.188 56.100 0.017 0.000 0.855 232 R CB 0.826 31.134 30.300 0.014 0.000 1.312 232 R HN -0.033 nan 8.270 nan 0.000 0.479 233 T N -2.549 112.017 114.554 0.019 0.000 2.812 233 T HA 0.791 5.141 4.350 -0.000 0.000 0.294 233 T C 0.436 175.147 174.700 0.018 0.000 1.159 233 T CA -0.301 61.812 62.100 0.021 0.000 1.008 233 T CB 1.336 70.218 68.868 0.023 0.000 1.289 233 T HN 1.740 nan 8.240 nan 0.000 0.514 234 G N 0.640 109.451 108.800 0.018 0.000 2.829 234 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.628 234 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.628 234 G C 0.150 175.060 174.900 0.015 0.000 1.412 234 G CA 0.096 45.205 45.100 0.015 0.000 0.864 234 G HN 0.954 nan 8.290 nan 0.000 0.544 235 R N 0.282 120.790 120.500 0.014 0.000 2.142 235 R HA 0.296 4.636 4.340 -0.000 0.000 0.204 235 R C 1.903 178.209 176.300 0.011 0.000 1.059 235 R CA 0.420 56.528 56.100 0.013 0.000 1.055 235 R CB -0.186 30.122 30.300 0.013 0.000 0.976 235 R HN 0.916 nan 8.270 nan 0.000 0.483 236 G N 0.595 109.401 108.800 0.009 0.000 2.684 236 G HA2 0.381 4.341 3.960 -0.000 0.000 0.255 236 G HA3 0.381 4.341 3.960 -0.000 0.000 0.255 236 G C 0.271 175.176 174.900 0.008 0.000 1.219 236 G CA 0.299 45.404 45.100 0.008 0.000 0.901 236 G HN 0.439 nan 8.290 nan 0.000 0.548 237 G N 0.000 108.804 108.800 0.006 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