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 3hux_1_G DATA FIRST_RESID 2 DATA SEQUENCE PLDVALKRKY YEEVRPELIR RFGYQNVWEV PRLEKVVINQ GLGEAKEDAR DATA SEQUENCE ILEKAAQELA LITGQKPAVT RAKKSISNFK LRKGMPIGLR VTLRRDRMWI DATA SEQUENCE FLEKLLNVAL PRIRDFRGLN PNSFDGRGNY NLGLREQLIF PEITYDMVDA DATA SEQUENCE LRGMDIAVVT TAETDEEARA LLELLGFPFR K 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.333 177.300 0.056 0.000 1.155 2 P CA 0.000 63.135 63.100 0.059 0.000 0.800 2 P CB 0.000 31.726 31.700 0.044 0.000 0.726 3 L N -0.219 121.048 121.223 0.073 0.000 4.733 3 L HA -0.203 4.137 4.340 -0.000 0.000 0.388 3 L C -0.335 176.564 176.870 0.047 0.000 0.773 3 L CA 2.682 57.564 54.840 0.071 0.000 2.353 3 L CB -0.728 41.365 42.059 0.057 0.000 1.139 3 L HN 0.759 nan 8.230 nan 0.000 0.635 4 D N -1.098 119.316 120.400 0.024 0.000 2.717 4 D HA 0.600 5.240 4.640 -0.000 0.000 0.223 4 D C -0.500 175.784 176.300 -0.026 0.000 1.240 4 D CA 0.300 54.283 54.000 -0.029 0.000 0.801 4 D CB 2.166 42.957 40.800 -0.015 0.000 1.556 4 D HN 0.532 nan 8.370 nan 0.000 0.462 5 V N -1.960 117.906 119.914 -0.080 0.000 3.226 5 V HA 0.792 4.912 4.120 -0.000 0.000 0.304 5 V C 1.278 177.330 176.094 -0.070 0.000 1.336 5 V CA -0.114 62.163 62.300 -0.038 0.000 1.066 5 V CB 0.742 32.578 31.823 0.021 0.000 1.087 5 V HN 0.785 nan 8.190 nan 0.000 0.451 6 A N 0.075 122.881 122.820 -0.023 0.000 1.892 6 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 6 A C 1.867 179.424 177.584 -0.046 0.000 1.188 6 A CA 2.460 54.485 52.037 -0.020 0.000 0.631 6 A CB -0.789 18.218 19.000 0.011 0.000 0.822 6 A HN 1.045 nan 8.150 nan 0.000 0.447 7 L N -1.061 120.141 121.223 -0.036 0.000 2.072 7 L HA -0.137 4.203 4.340 -0.000 0.000 0.205 7 L C 2.609 179.297 176.870 -0.303 0.000 1.079 7 L CA 1.816 56.631 54.840 -0.041 0.000 0.752 7 L CB -0.310 41.827 42.059 0.131 0.000 0.906 7 L HN 0.504 nan 8.230 nan 0.000 0.436 8 K N 0.033 120.074 120.400 -0.599 0.000 2.034 8 K HA -0.275 4.045 4.320 -0.000 0.000 0.214 8 K C 2.153 178.373 176.600 -0.632 0.000 1.051 8 K CA 1.920 57.489 56.287 -1.196 0.000 0.931 8 K CB -0.048 31.809 32.500 -1.071 0.000 0.715 8 K HN 0.255 nan 8.250 nan 0.000 0.446 9 R N 0.616 120.926 120.500 -0.317 0.000 2.103 9 R HA -0.189 4.151 4.340 -0.000 0.000 0.234 9 R C 2.505 178.756 176.300 -0.082 0.000 1.132 9 R CA 2.041 58.062 56.100 -0.132 0.000 0.925 9 R CB -0.496 29.762 30.300 -0.070 0.000 0.842 9 R HN 0.216 nan 8.270 nan 0.000 0.430 10 K N 0.143 120.503 120.400 -0.067 0.000 2.107 10 K HA -0.308 4.012 4.320 -0.000 0.000 0.211 10 K C 2.159 178.775 176.600 0.026 0.000 1.049 10 K CA 2.023 58.307 56.287 -0.004 0.000 0.927 10 K CB -0.361 32.155 32.500 0.027 0.000 0.714 10 K HN 0.189 nan 8.250 nan 0.000 0.452 11 Y N 0.306 120.522 120.300 -0.140 0.000 2.070 11 Y HA -0.295 4.255 4.550 -0.000 0.000 0.280 11 Y C 1.858 177.791 175.900 0.055 0.000 1.148 11 Y CA 1.905 59.960 58.100 -0.076 0.000 1.125 11 Y CB -0.907 37.399 38.460 -0.257 0.000 0.975 11 Y HN 0.170 nan 8.280 nan 0.000 0.492 12 Y N 0.625 120.732 120.300 -0.321 0.000 2.165 12 Y HA -0.248 4.302 4.550 -0.000 0.000 0.286 12 Y C 1.866 177.610 175.900 -0.261 0.000 1.155 12 Y CA 1.167 59.046 58.100 -0.369 0.000 1.164 12 Y CB -0.067 38.287 38.460 -0.176 0.000 0.978 12 Y HN 0.400 nan 8.280 nan 0.000 0.513 13 E N -0.362 119.841 120.200 0.005 0.000 2.569 13 E HA 0.060 4.410 4.350 -0.000 0.000 0.205 13 E C 0.705 177.291 176.600 -0.024 0.000 1.006 13 E CA 0.027 56.412 56.400 -0.025 0.000 0.985 13 E CB 0.583 30.276 29.700 -0.012 0.000 1.060 13 E HN 0.465 nan 8.360 nan 0.000 0.460 14 E N 0.070 120.255 120.200 -0.025 0.000 2.640 14 E HA 0.022 4.372 4.350 -0.000 0.000 0.197 14 E C 1.043 177.653 176.600 0.017 0.000 0.925 14 E CA 0.316 56.718 56.400 0.003 0.000 1.604 14 E CB 0.923 30.638 29.700 0.024 0.000 1.769 14 E HN 0.153 nan 8.360 nan 0.000 0.965 15 V N 1.163 121.077 119.914 0.001 0.000 2.627 15 V HA 0.061 4.181 4.120 -0.000 0.000 0.239 15 V C 2.232 178.316 176.094 -0.016 0.000 1.077 15 V CA 0.446 62.776 62.300 0.048 0.000 1.103 15 V CB -0.297 31.634 31.823 0.179 0.000 0.802 15 V HN 0.059 nan 8.190 nan 0.000 0.482 16 R N 0.867 121.250 120.500 -0.195 0.000 2.159 16 R HA -0.174 4.165 4.340 -0.000 0.000 0.249 16 R C 0.192 176.465 176.300 -0.046 0.000 1.136 16 R CA 2.663 58.650 56.100 -0.188 0.000 0.951 16 R CB -2.224 27.914 30.300 -0.270 0.000 0.876 16 R HN 0.457 nan 8.270 nan 0.000 0.440 17 P HA -0.175 nan 4.420 nan 0.000 0.212 17 P C 1.188 178.513 177.300 0.041 0.000 1.178 17 P CA 1.352 64.450 63.100 -0.004 0.000 0.915 17 P CB -0.135 31.556 31.700 -0.016 0.000 0.788 18 E N 0.409 120.638 120.200 0.049 0.000 2.019 18 E HA -0.207 4.143 4.350 -0.000 0.000 0.208 18 E C 2.272 178.952 176.600 0.133 0.000 1.030 18 E CA 1.518 57.960 56.400 0.070 0.000 0.856 18 E CB -1.390 28.355 29.700 0.074 0.000 0.781 18 E HN 0.054 nan 8.360 nan 0.000 0.471 19 L N -0.012 121.342 121.223 0.217 0.000 2.058 19 L HA -0.324 4.016 4.340 -0.000 0.000 0.226 19 L C 2.622 179.776 176.870 0.473 0.000 1.089 19 L CA 2.031 57.124 54.840 0.423 0.000 0.799 19 L CB -0.770 41.538 42.059 0.415 0.000 0.900 19 L HN 0.324 nan 8.230 nan 0.000 0.442 20 I N -0.921 119.870 120.570 0.368 0.000 2.076 20 I HA -0.332 3.838 4.170 -0.000 0.000 0.237 20 I C 2.812 179.009 176.117 0.133 0.000 1.059 20 I CA 1.488 62.983 61.300 0.326 0.000 1.317 20 I CB -0.697 37.414 38.000 0.185 0.000 1.037 20 I HN 0.329 nan 8.210 nan 0.000 0.398 21 R N 1.829 122.374 120.500 0.075 0.000 2.139 21 R HA -0.209 4.131 4.340 -0.000 0.000 0.243 21 R C 2.175 178.449 176.300 -0.043 0.000 1.145 21 R CA 1.768 57.873 56.100 0.008 0.000 0.976 21 R CB -0.624 29.676 30.300 0.001 0.000 0.866 21 R HN 0.377 nan 8.270 nan 0.000 0.449 22 R N -1.133 119.349 120.500 -0.030 0.000 2.056 22 R HA -0.028 4.312 4.340 -0.000 0.000 0.227 22 R C 1.871 177.910 176.300 -0.435 0.000 1.149 22 R CA 1.935 57.906 56.100 -0.215 0.000 0.937 22 R CB -0.185 30.022 30.300 -0.155 0.000 0.835 22 R HN 0.219 nan 8.270 nan 0.000 0.430 23 F N -0.650 119.188 119.950 -0.187 0.000 2.746 23 F HA 0.347 4.874 4.527 -0.000 0.000 0.297 23 F C 0.876 176.414 175.800 -0.437 0.000 1.113 23 F CA 0.462 58.249 58.000 -0.356 0.000 1.367 23 F CB 0.714 39.389 39.000 -0.543 0.000 1.111 23 F HN 0.269 nan 8.300 nan 0.000 0.590 24 G N 0.966 109.643 108.800 -0.206 0.000 2.587 24 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.274 24 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.274 24 G C -0.625 174.167 174.900 -0.179 0.000 1.046 24 G CA -0.646 44.372 45.100 -0.136 0.000 1.308 24 G HN 0.233 nan 8.290 nan 0.000 0.529 25 Y N 0.147 120.499 120.300 0.088 0.000 2.316 25 Y HA 0.466 5.016 4.550 -0.000 0.000 0.324 25 Y C 1.609 177.534 175.900 0.042 0.000 1.267 25 Y CA -0.514 57.628 58.100 0.070 0.000 1.311 25 Y CB 0.813 39.315 38.460 0.070 0.000 1.267 25 Y HN 0.359 nan 8.280 nan 0.000 0.516 26 Q N 0.418 120.342 119.800 0.208 0.000 2.205 26 Q HA 0.008 4.348 4.340 -0.000 0.000 0.193 26 Q C 0.270 176.330 176.000 0.100 0.000 0.995 26 Q CA 0.284 56.157 55.803 0.116 0.000 0.842 26 Q CB -0.372 28.421 28.738 0.090 0.000 0.941 26 Q HN 0.633 nan 8.270 nan 0.000 0.515 27 N N 1.314 120.078 118.700 0.107 0.000 2.492 27 N HA -0.022 4.718 4.740 -0.000 0.000 0.260 27 N C 1.377 176.900 175.510 0.022 0.000 1.215 27 N CA -0.023 53.071 53.050 0.072 0.000 0.923 27 N CB 1.349 39.910 38.487 0.123 0.000 1.092 27 N HN -0.123 nan 8.380 nan 0.000 0.448 28 V N 4.132 123.985 119.914 -0.101 0.000 2.215 28 V HA -0.317 3.803 4.120 -0.000 0.000 0.249 28 V C 1.755 177.725 176.094 -0.207 0.000 1.054 28 V CA 1.928 64.074 62.300 -0.257 0.000 1.012 28 V CB -1.257 30.240 31.823 -0.544 0.000 0.639 28 V HN 0.781 nan 8.190 nan 0.000 0.448 29 W N 0.099 121.398 121.300 -0.001 0.000 2.274 29 W HA -0.311 4.349 4.660 -0.000 0.000 0.333 29 W C 2.551 179.048 176.519 -0.036 0.000 1.290 29 W CA 1.850 59.196 57.345 0.002 0.000 1.208 29 W CB -0.798 28.669 29.460 0.012 0.000 1.155 29 W HN 0.280 nan 8.180 nan 0.000 0.462 30 E N 0.334 120.677 120.200 0.238 0.000 2.504 30 E HA -0.308 4.042 4.350 -0.000 0.000 0.233 30 E C 0.735 177.222 176.600 -0.187 0.000 1.153 30 E CA 1.263 57.708 56.400 0.075 0.000 0.897 30 E CB -0.339 29.435 29.700 0.123 0.000 0.757 30 E HN 0.054 nan 8.360 nan 0.000 0.467 31 V N 0.992 120.725 119.914 -0.301 0.000 2.546 31 V HA 0.216 4.336 4.120 -0.000 0.000 0.284 31 V C -2.338 173.612 176.094 -0.239 0.000 1.050 31 V CA -2.060 59.846 62.300 -0.657 0.000 0.981 31 V CB 1.120 32.666 31.823 -0.461 0.000 0.990 31 V HN -0.001 nan 8.190 nan 0.000 0.474 32 P HA 0.028 nan 4.420 nan 0.000 0.260 32 P C -0.952 176.452 177.300 0.174 0.000 1.147 32 P CA 0.874 63.964 63.100 -0.016 0.000 0.758 32 P CB 0.219 31.912 31.700 -0.011 0.000 0.744 33 R N 2.251 122.831 120.500 0.133 0.000 2.987 33 R HA 0.674 5.014 4.340 -0.000 0.000 0.248 33 R C -0.693 175.576 176.300 -0.053 0.000 1.264 33 R CA -0.975 55.204 56.100 0.133 0.000 1.026 33 R CB 0.923 31.364 30.300 0.235 0.000 1.286 33 R HN 0.301 nan 8.270 nan 0.000 0.483 34 L N 1.163 122.294 121.223 -0.154 0.000 2.322 34 L HA 0.384 4.724 4.340 -0.000 0.000 0.281 34 L C 0.626 177.398 176.870 -0.163 0.000 1.014 34 L CA -0.202 54.504 54.840 -0.224 0.000 0.815 34 L CB 1.855 43.627 42.059 -0.480 0.000 1.247 34 L HN 0.710 nan 8.230 nan 0.000 0.421 35 E N 2.738 122.865 120.200 -0.121 0.000 2.065 35 E HA 0.048 4.398 4.350 -0.000 0.000 0.191 35 E C -0.340 176.191 176.600 -0.116 0.000 0.960 35 E CA 0.597 56.944 56.400 -0.088 0.000 0.824 35 E CB 0.627 30.294 29.700 -0.055 0.000 0.793 35 E HN 0.518 nan 8.360 nan 0.000 0.459 36 K N -0.782 119.548 120.400 -0.116 0.000 2.610 36 K HA 0.421 4.741 4.320 -0.000 0.000 0.278 36 K C -1.427 175.124 176.600 -0.082 0.000 0.964 36 K CA -0.631 55.590 56.287 -0.110 0.000 0.859 36 K CB 1.810 34.264 32.500 -0.076 0.000 1.434 36 K HN -0.150 nan 8.250 nan 0.000 0.410 37 V N 1.658 121.534 119.914 -0.063 0.000 2.443 37 V HA 0.362 4.482 4.120 -0.000 0.000 0.293 37 V C -0.440 175.658 176.094 0.008 0.000 1.021 37 V CA -0.865 61.434 62.300 -0.001 0.000 0.848 37 V CB 1.544 33.398 31.823 0.052 0.000 0.998 37 V HN 0.605 nan 8.190 nan 0.000 0.424 38 V N 5.599 125.513 119.914 0.001 0.000 2.617 38 V HA 0.589 4.709 4.120 -0.000 0.000 0.298 38 V C -0.402 175.691 176.094 -0.000 0.000 1.048 38 V CA -0.567 61.721 62.300 -0.020 0.000 0.964 38 V CB 1.888 33.691 31.823 -0.033 0.000 1.004 38 V HN 0.747 nan 8.190 nan 0.000 0.466 39 I N 5.043 125.592 120.570 -0.036 0.000 2.531 39 I HA 0.479 4.649 4.170 -0.000 0.000 0.283 39 I C -0.643 175.439 176.117 -0.057 0.000 1.083 39 I CA -0.384 60.899 61.300 -0.029 0.000 1.071 39 I CB 1.262 39.229 38.000 -0.055 0.000 1.210 39 I HN 0.809 nan 8.210 nan 0.000 0.450 40 N N 5.833 124.510 118.700 -0.039 0.000 2.531 40 N HA 0.572 5.312 4.740 -0.000 0.000 0.290 40 N C -1.394 174.096 175.510 -0.032 0.000 1.257 40 N CA -0.602 52.422 53.050 -0.042 0.000 0.863 40 N CB 2.057 40.520 38.487 -0.040 0.000 1.320 40 N HN 0.652 nan 8.380 nan 0.000 0.538 41 Q N -1.159 118.622 119.800 -0.032 0.000 2.289 41 Q HA 0.381 4.721 4.340 -0.000 0.000 0.270 41 Q C 0.360 176.343 176.000 -0.027 0.000 1.038 41 Q CA -0.872 54.916 55.803 -0.025 0.000 0.812 41 Q CB 2.264 30.989 28.738 -0.021 0.000 1.300 41 Q HN 0.889 nan 8.270 nan 0.000 0.427 42 G N 1.818 110.601 108.800 -0.029 0.000 2.396 42 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.214 42 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.214 42 G C 0.924 175.809 174.900 -0.024 0.000 1.166 42 G CA 0.429 45.510 45.100 -0.031 0.000 0.793 42 G HN 0.511 nan 8.290 nan 0.000 0.533 43 L N 0.008 121.219 121.223 -0.021 0.000 3.447 43 L HA -0.306 4.034 4.340 -0.000 0.000 0.337 43 L C 2.295 179.163 176.870 -0.004 0.000 4.145 43 L CA 2.430 57.264 54.840 -0.010 0.000 1.229 43 L CB -2.114 39.942 42.059 -0.005 0.000 3.307 43 L HN 1.330 nan 8.230 nan 0.000 0.751 44 G N -0.392 108.407 108.800 -0.002 0.000 2.200 44 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.268 44 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.268 44 G C 0.532 175.471 174.900 0.066 0.000 0.986 44 G CA 0.990 46.102 45.100 0.020 0.000 0.677 44 G HN 0.548 nan 8.290 nan 0.000 0.532 45 E N 0.121 120.348 120.200 0.044 0.000 2.698 45 E HA 0.577 4.927 4.350 -0.000 0.000 0.242 45 E C 0.944 177.565 176.600 0.035 0.000 1.243 45 E CA 0.319 56.749 56.400 0.051 0.000 1.483 45 E CB 0.240 29.962 29.700 0.037 0.000 1.495 45 E HN 0.590 nan 8.360 nan 0.000 0.440 46 A N 1.732 124.575 122.820 0.038 0.000 2.630 46 A HA 0.165 4.485 4.320 -0.000 0.000 0.290 46 A C 0.898 178.496 177.584 0.023 0.000 1.267 46 A CA -0.308 51.743 52.037 0.023 0.000 0.950 46 A CB 0.270 19.281 19.000 0.019 0.000 1.144 46 A HN -0.039 nan 8.150 nan 0.000 0.527 47 K N 0.705 121.123 120.400 0.030 0.000 2.774 47 K HA 0.230 4.550 4.320 -0.000 0.000 0.297 47 K C 0.201 176.804 176.600 0.004 0.000 1.044 47 K CA -0.076 56.222 56.287 0.017 0.000 1.011 47 K CB -0.077 32.436 32.500 0.021 0.000 1.214 47 K HN 0.440 nan 8.250 nan 0.000 0.477 48 E N 0.553 120.749 120.200 -0.005 0.000 2.416 48 E HA -0.048 4.302 4.350 -0.000 0.000 0.254 48 E C -0.009 176.588 176.600 -0.005 0.000 1.241 48 E CA 0.675 57.070 56.400 -0.009 0.000 0.969 48 E CB 0.158 29.848 29.700 -0.016 0.000 0.999 48 E HN 0.608 nan 8.360 nan 0.000 0.481 49 D N -0.420 119.976 120.400 -0.006 0.000 2.954 49 D HA -0.215 4.425 4.640 -0.000 0.000 0.200 49 D C -0.963 175.334 176.300 -0.004 0.000 1.022 49 D CA 1.181 55.178 54.000 -0.005 0.000 1.003 49 D CB -1.308 39.489 40.800 -0.004 0.000 1.073 49 D HN 0.882 nan 8.370 nan 0.000 0.438 50 A N -0.168 122.649 122.820 -0.004 0.000 2.171 50 A HA -0.138 4.181 4.320 -0.000 0.000 0.261 50 A C -0.002 177.580 177.584 -0.003 0.000 1.376 50 A CA 0.774 52.808 52.037 -0.004 0.000 0.712 50 A CB -0.780 18.216 19.000 -0.006 0.000 1.171 50 A HN 0.273 nan 8.150 nan 0.000 0.312 51 R N 2.465 122.965 120.500 -0.000 0.000 2.853 51 R HA 0.169 4.509 4.340 -0.000 0.000 0.238 51 R C 1.596 177.895 176.300 -0.002 0.000 1.538 51 R CA -0.177 55.923 56.100 0.001 0.000 1.166 51 R CB -0.575 29.729 30.300 0.007 0.000 1.201 51 R HN 0.715 nan 8.270 nan 0.000 0.606 52 I N 1.147 121.715 120.570 -0.004 0.000 2.072 52 I HA -0.224 3.946 4.170 -0.000 0.000 0.235 52 I C 1.173 177.285 176.117 -0.008 0.000 1.058 52 I CA 0.478 61.774 61.300 -0.007 0.000 1.320 52 I CB -0.689 37.306 38.000 -0.009 0.000 1.047 52 I HN 0.330 nan 8.210 nan 0.000 0.397 53 L N 1.887 123.105 121.223 -0.008 0.000 3.965 53 L HA -0.223 4.117 4.340 -0.000 0.000 0.476 53 L C 1.258 178.119 176.870 -0.014 0.000 1.201 53 L CA 0.800 55.634 54.840 -0.009 0.000 0.710 53 L CB -1.531 40.525 42.059 -0.005 0.000 1.509 53 L HN 0.526 nan 8.230 nan 0.000 0.815 54 E N -0.221 119.969 120.200 -0.016 0.000 2.330 54 E HA 0.010 4.360 4.350 -0.000 0.000 0.200 54 E C 1.752 178.338 176.600 -0.023 0.000 0.922 54 E CA 0.476 56.864 56.400 -0.020 0.000 0.935 54 E CB 0.313 30.002 29.700 -0.019 0.000 0.917 54 E HN 0.554 nan 8.360 nan 0.000 0.491 55 K N 1.253 121.641 120.400 -0.019 0.000 2.089 55 K HA -0.155 4.165 4.320 -0.000 0.000 0.210 55 K C 1.859 178.446 176.600 -0.022 0.000 1.048 55 K CA 1.599 57.874 56.287 -0.020 0.000 0.926 55 K CB -0.061 32.429 32.500 -0.017 0.000 0.714 55 K HN 0.042 nan 8.250 nan 0.000 0.448 56 A N 0.137 122.945 122.820 -0.020 0.000 2.121 56 A HA 0.020 4.340 4.320 -0.000 0.000 0.218 56 A C 2.047 179.610 177.584 -0.035 0.000 1.154 56 A CA 1.514 53.538 52.037 -0.022 0.000 0.679 56 A CB -0.400 18.591 19.000 -0.016 0.000 0.795 56 A HN 0.508 nan 8.150 nan 0.000 0.458 57 A N 0.076 122.873 122.820 -0.037 0.000 1.924 57 A HA 0.058 4.378 4.320 -0.000 0.000 0.211 57 A C 2.040 179.590 177.584 -0.056 0.000 1.198 57 A CA 1.219 53.228 52.037 -0.048 0.000 0.657 57 A CB -0.382 18.594 19.000 -0.041 0.000 0.852 57 A HN 0.579 nan 8.150 nan 0.000 0.454 58 Q N 0.372 120.145 119.800 -0.045 0.000 2.369 58 Q HA -0.029 4.311 4.340 -0.000 0.000 0.206 58 Q C 1.474 177.443 176.000 -0.052 0.000 0.963 58 Q CA 1.824 57.599 55.803 -0.046 0.000 0.894 58 Q CB -0.304 28.413 28.738 -0.034 0.000 0.965 58 Q HN 0.782 nan 8.270 nan 0.000 0.475 59 E N 0.073 120.242 120.200 -0.051 0.000 2.079 59 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 59 E C 1.818 178.365 176.600 -0.088 0.000 0.961 59 E CA 0.257 56.627 56.400 -0.051 0.000 0.823 59 E CB -0.178 29.506 29.700 -0.026 0.000 0.789 59 E HN 0.302 nan 8.360 nan 0.000 0.459 60 L N 1.361 122.528 121.223 -0.094 0.000 2.034 60 L HA -0.209 4.131 4.340 -0.000 0.000 0.217 60 L C 2.232 178.979 176.870 -0.205 0.000 1.077 60 L CA 2.612 57.365 54.840 -0.145 0.000 0.769 60 L CB -1.332 40.656 42.059 -0.119 0.000 0.890 60 L HN 0.339 nan 8.230 nan 0.000 0.435 61 A N -1.279 121.446 122.820 -0.159 0.000 2.123 61 A HA -0.081 4.239 4.320 -0.000 0.000 0.214 61 A C 2.052 179.549 177.584 -0.146 0.000 1.152 61 A CA 0.800 52.738 52.037 -0.165 0.000 0.728 61 A CB -0.445 18.483 19.000 -0.121 0.000 0.814 61 A HN 0.465 nan 8.150 nan 0.000 0.464 62 L N 0.335 121.487 121.223 -0.118 0.000 2.201 62 L HA 0.012 4.352 4.340 -0.000 0.000 0.212 62 L C 1.878 178.686 176.870 -0.102 0.000 1.105 62 L CA 1.833 56.622 54.840 -0.085 0.000 0.775 62 L CB -0.311 41.716 42.059 -0.053 0.000 0.913 62 L HN 0.594 nan 8.230 nan 0.000 0.440 63 I N -6.127 114.339 120.570 -0.173 0.000 3.968 63 I HA 0.117 4.287 4.170 -0.000 0.000 0.328 63 I C 1.608 177.533 176.117 -0.321 0.000 1.290 63 I CA 0.630 61.797 61.300 -0.222 0.000 1.163 63 I CB -0.076 37.700 38.000 -0.373 0.000 1.024 63 I HN 0.057 nan 8.210 nan 0.000 0.413 64 T N 0.224 114.570 114.554 -0.348 0.000 3.085 64 T HA 0.360 4.710 4.350 -0.000 0.000 0.241 64 T C 1.373 175.932 174.700 -0.235 0.000 0.988 64 T CA 1.104 62.947 62.100 -0.428 0.000 1.117 64 T CB 0.019 68.580 68.868 -0.511 0.000 0.978 64 T HN 0.654 nan 8.240 nan 0.000 0.454 65 G N 1.413 110.110 108.800 -0.171 0.000 2.134 65 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.209 65 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.209 65 G C -0.097 174.742 174.900 -0.102 0.000 0.993 65 G CA 0.089 45.125 45.100 -0.107 0.000 0.669 65 G HN 0.583 nan 8.290 nan 0.000 0.519 66 Q N 0.167 119.890 119.800 -0.129 0.000 2.414 66 Q HA 0.361 4.701 4.340 -0.000 0.000 0.256 66 Q C -0.202 175.733 176.000 -0.108 0.000 0.974 66 Q CA -0.743 54.993 55.803 -0.111 0.000 0.723 66 Q CB 1.012 29.674 28.738 -0.127 0.000 1.281 66 Q HN 0.373 nan 8.270 nan 0.000 0.470 67 K N 3.130 123.481 120.400 -0.082 0.000 2.530 67 K HA 0.004 4.324 4.320 -0.000 0.000 0.280 67 K C -2.346 174.207 176.600 -0.078 0.000 1.004 67 K CA -0.342 55.900 56.287 -0.074 0.000 1.071 67 K CB -0.069 32.398 32.500 -0.055 0.000 0.876 67 K HN 0.258 nan 8.250 nan 0.000 0.487 68 P HA 0.085 nan 4.420 nan 0.000 0.274 68 P C -1.302 175.962 177.300 -0.060 0.000 1.256 68 P CA -0.514 62.538 63.100 -0.079 0.000 0.795 68 P CB 0.845 32.495 31.700 -0.083 0.000 1.038 69 A N 1.004 123.790 122.820 -0.056 0.000 2.249 69 A HA 0.425 4.745 4.320 -0.000 0.000 0.314 69 A C 0.038 177.599 177.584 -0.039 0.000 1.290 69 A CA -0.634 51.376 52.037 -0.044 0.000 0.893 69 A CB -0.115 18.859 19.000 -0.043 0.000 1.165 69 A HN 0.441 nan 8.150 nan 0.000 0.530 70 V N 2.901 122.795 119.914 -0.033 0.000 2.324 70 V HA 0.308 4.428 4.120 -0.000 0.000 0.244 70 V C 0.734 176.814 176.094 -0.024 0.000 1.144 70 V CA 0.133 62.417 62.300 -0.028 0.000 1.158 70 V CB -1.667 30.142 31.823 -0.024 0.000 1.254 70 V HN 0.910 nan 8.190 nan 0.000 0.492 71 T N 3.578 118.117 114.554 -0.025 0.000 2.856 71 T HA 0.516 4.866 4.350 -0.000 0.000 0.306 71 T C 0.130 174.821 174.700 -0.016 0.000 1.062 71 T CA -0.386 61.701 62.100 -0.021 0.000 1.083 71 T CB 0.988 69.842 68.868 -0.023 0.000 0.984 71 T HN 0.825 nan 8.240 nan 0.000 0.542 72 R N 0.180 120.672 120.500 -0.013 0.000 2.912 72 R HA 0.701 5.041 4.340 -0.000 0.000 0.262 72 R C -0.449 175.847 176.300 -0.006 0.000 1.057 72 R CA -1.224 54.871 56.100 -0.008 0.000 0.981 72 R CB 1.605 31.901 30.300 -0.007 0.000 1.201 72 R HN 0.844 nan 8.270 nan 0.000 0.484 73 A N 1.209 124.029 122.820 -0.001 0.000 2.450 73 A HA 0.141 4.461 4.320 -0.000 0.000 0.255 73 A C 0.476 178.060 177.584 -0.000 0.000 1.096 73 A CA -0.063 51.975 52.037 0.002 0.000 0.778 73 A CB 0.332 19.338 19.000 0.010 0.000 1.031 73 A HN 0.747 nan 8.150 nan 0.000 0.494 74 K N 1.648 122.047 120.400 -0.002 0.000 2.137 74 K HA -0.034 4.286 4.320 -0.000 0.000 0.202 74 K C 1.223 177.823 176.600 -0.000 0.000 1.052 74 K CA 1.190 57.475 56.287 -0.003 0.000 0.961 74 K CB 0.091 32.588 32.500 -0.005 0.000 0.741 74 K HN 0.699 nan 8.250 nan 0.000 0.452 75 K N 0.312 120.713 120.400 0.003 0.000 3.257 75 K HA 0.114 4.434 4.320 -0.000 0.000 0.185 75 K C -0.123 176.481 176.600 0.008 0.000 1.120 75 K CA 0.383 56.673 56.287 0.005 0.000 1.419 75 K CB 0.552 33.055 32.500 0.005 0.000 1.952 75 K HN 0.091 nan 8.250 nan 0.000 0.477 76 S N 0.180 115.888 115.700 0.013 0.000 2.740 76 S HA 0.220 4.690 4.470 -0.000 0.000 0.320 76 S C -1.471 173.143 174.600 0.022 0.000 0.781 76 S CA -1.001 57.209 58.200 0.017 0.000 0.746 76 S CB -0.034 63.173 63.200 0.011 0.000 0.982 76 S HN 0.175 nan 8.310 nan 0.000 0.525 77 I N 3.072 123.662 120.570 0.034 0.000 2.447 77 I HA 0.493 4.663 4.170 -0.000 0.000 0.287 77 I C 1.543 177.687 176.117 0.045 0.000 1.023 77 I CA -0.481 60.845 61.300 0.043 0.000 1.083 77 I CB 1.276 39.312 38.000 0.061 0.000 1.245 77 I HN 0.899 nan 8.210 nan 0.000 0.434 78 S N 5.189 120.907 115.700 0.030 0.000 2.354 78 S HA -0.196 4.274 4.470 -0.000 0.000 0.219 78 S C 1.567 176.182 174.600 0.024 0.000 1.035 78 S CA 2.235 60.445 58.200 0.017 0.000 1.037 78 S CB -0.031 63.175 63.200 0.010 0.000 0.956 78 S HN 0.756 nan 8.310 nan 0.000 0.428 79 N N 0.385 119.112 118.700 0.046 0.000 2.165 79 N HA -0.182 4.558 4.740 -0.000 0.000 0.200 79 N C 0.354 175.930 175.510 0.110 0.000 0.991 79 N CA 1.803 54.897 53.050 0.074 0.000 0.904 79 N CB -0.379 38.167 38.487 0.098 0.000 1.068 79 N HN 0.491 nan 8.380 nan 0.000 0.530 80 F N 1.448 121.396 119.950 -0.003 0.000 2.449 80 F HA 0.282 4.809 4.527 -0.000 0.000 0.329 80 F C 0.280 176.077 175.800 -0.004 0.000 1.245 80 F CA -0.761 57.236 58.000 -0.004 0.000 1.193 80 F CB -0.034 38.964 39.000 -0.004 0.000 1.425 80 F HN -0.088 nan 8.300 nan 0.000 0.544 81 K N 1.201 121.539 120.400 -0.104 0.000 2.334 81 K HA -0.285 4.035 4.320 -0.000 0.000 0.118 81 K C -0.150 176.465 176.600 0.025 0.000 1.375 81 K CA 1.331 57.576 56.287 -0.070 0.000 0.671 81 K CB -0.890 31.520 32.500 -0.149 0.000 0.495 81 K HN 0.466 nan 8.250 nan 0.000 1.014 82 L N 1.020 122.257 121.223 0.023 0.000 4.686 82 L HA -0.308 4.032 4.340 -0.000 0.000 0.583 82 L C 0.210 177.105 176.870 0.042 0.000 0.964 82 L CA 0.800 55.664 54.840 0.040 0.000 0.458 82 L CB -0.920 41.179 42.059 0.068 0.000 0.332 82 L HN 0.708 nan 8.230 nan 0.000 1.172 83 R N 1.818 122.332 120.500 0.024 0.000 2.762 83 R HA 0.681 5.021 4.340 -0.000 0.000 0.271 83 R C 0.090 176.397 176.300 0.012 0.000 1.038 83 R CA -0.637 55.476 56.100 0.021 0.000 0.906 83 R CB 0.566 30.877 30.300 0.018 0.000 1.259 83 R HN 0.336 nan 8.270 nan 0.000 0.457 84 K N -1.400 119.006 120.400 0.010 0.000 6.581 84 K HA -0.277 4.043 4.320 -0.000 0.000 0.456 84 K C 0.721 177.323 176.600 0.004 0.000 0.402 84 K CA 2.083 58.373 56.287 0.005 0.000 1.893 84 K CB -1.539 30.963 32.500 0.003 0.000 0.843 84 K HN 0.891 nan 8.250 nan 0.000 0.751 85 G N -1.542 107.260 108.800 0.004 0.000 3.111 85 G HA2 0.388 4.348 3.960 -0.000 0.000 0.158 85 G HA3 0.388 4.348 3.960 -0.000 0.000 0.158 85 G C 0.422 175.323 174.900 0.002 0.000 1.161 85 G CA 0.151 45.251 45.100 0.001 0.000 1.025 85 G HN 0.020 nan 8.290 nan 0.000 0.619 86 M N 0.670 120.269 119.600 -0.001 0.000 3.579 86 M HA -0.231 4.249 4.480 -0.000 0.000 0.278 86 M C -0.446 175.854 176.300 0.000 0.000 0.877 86 M CA 3.371 58.670 55.300 -0.002 0.000 0.973 86 M CB -2.118 30.480 32.600 -0.003 0.000 1.433 86 M HN 0.326 nan 8.290 nan 0.000 0.572 87 P HA -0.253 nan 4.420 nan 0.000 0.263 87 P C 0.379 177.683 177.300 0.007 0.000 0.954 87 P CA 1.525 64.631 63.100 0.009 0.000 1.122 87 P CB -0.230 31.480 31.700 0.017 0.000 0.797 88 I N -1.159 119.418 120.570 0.011 0.000 3.322 88 I HA 0.508 4.678 4.170 -0.000 0.000 0.296 88 I C 0.668 176.782 176.117 -0.004 0.000 1.101 88 I CA 1.042 62.345 61.300 0.005 0.000 1.166 88 I CB -0.064 37.943 38.000 0.011 0.000 1.475 88 I HN 0.602 nan 8.210 nan 0.000 0.665 89 G N 3.918 112.712 108.800 -0.010 0.000 3.326 89 G HA2 0.110 4.070 3.960 -0.000 0.000 0.681 89 G HA3 0.110 4.070 3.960 -0.000 0.000 0.681 89 G C -1.612 173.274 174.900 -0.023 0.000 1.255 89 G CA -0.738 44.351 45.100 -0.018 0.000 0.976 89 G HN 0.648 nan 8.290 nan 0.000 0.563 90 L N 2.830 124.036 121.223 -0.029 0.000 2.505 90 L HA 0.881 5.221 4.340 -0.000 0.000 0.266 90 L C -0.360 176.483 176.870 -0.045 0.000 0.954 90 L CA -1.008 53.810 54.840 -0.037 0.000 0.852 90 L CB 2.117 44.154 42.059 -0.037 0.000 1.282 90 L HN 0.816 nan 8.230 nan 0.000 0.403 91 R N 3.539 124.007 120.500 -0.053 0.000 2.563 91 R HA 0.499 4.839 4.340 -0.000 0.000 0.262 91 R C -2.613 173.642 176.300 -0.074 0.000 1.128 91 R CA -0.391 55.672 56.100 -0.062 0.000 0.969 91 R CB 2.267 32.537 30.300 -0.050 0.000 1.251 91 R HN 0.400 nan 8.270 nan 0.000 0.442 92 V N 3.235 123.092 119.914 -0.096 0.000 2.604 92 V HA 0.609 4.729 4.120 -0.000 0.000 0.305 92 V C -0.834 175.193 176.094 -0.110 0.000 1.043 92 V CA -0.225 62.009 62.300 -0.111 0.000 0.888 92 V CB 2.331 34.064 31.823 -0.151 0.000 0.995 92 V HN 0.834 nan 8.190 nan 0.000 0.429 93 T N 8.094 122.592 114.554 -0.095 0.000 2.749 93 T HA 0.550 4.900 4.350 -0.000 0.000 0.287 93 T C -0.404 174.239 174.700 -0.096 0.000 0.970 93 T CA -0.100 61.950 62.100 -0.084 0.000 0.980 93 T CB 0.549 69.379 68.868 -0.064 0.000 0.924 93 T HN 0.518 nan 8.240 nan 0.000 0.456 94 L N 4.739 125.904 121.223 -0.097 0.000 2.295 94 L HA 0.638 4.978 4.340 -0.000 0.000 0.285 94 L C 0.599 177.411 176.870 -0.097 0.000 1.035 94 L CA -0.722 54.057 54.840 -0.101 0.000 0.806 94 L CB 1.293 43.292 42.059 -0.101 0.000 1.214 94 L HN 0.470 nan 8.230 nan 0.000 0.426 95 R N 1.995 122.438 120.500 -0.094 0.000 2.987 95 R HA 0.617 4.957 4.340 -0.000 0.000 0.248 95 R C -0.119 176.122 176.300 -0.097 0.000 1.264 95 R CA -1.081 54.958 56.100 -0.102 0.000 1.026 95 R CB 1.108 31.370 30.300 -0.063 0.000 1.286 95 R HN 0.484 nan 8.270 nan 0.000 0.483 96 R N 0.728 121.184 120.500 -0.072 0.000 3.460 96 R HA -0.293 4.047 4.340 -0.000 0.000 0.602 96 R C 0.778 177.114 176.300 0.060 0.000 0.241 96 R CA 2.003 58.115 56.100 0.019 0.000 1.856 96 R CB -1.623 28.716 30.300 0.065 0.000 0.839 96 R HN 0.826 nan 8.270 nan 0.000 0.630 97 D N 1.428 121.929 120.400 0.169 0.000 2.178 97 D HA -0.095 4.545 4.640 -0.000 0.000 0.201 97 D C 1.989 178.381 176.300 0.153 0.000 0.980 97 D CA 1.104 55.251 54.000 0.244 0.000 0.842 97 D CB -0.181 40.722 40.800 0.172 0.000 0.948 97 D HN 0.299 nan 8.370 nan 0.000 0.472 98 R N 0.719 121.255 120.500 0.059 0.000 2.096 98 R HA -0.049 4.291 4.340 -0.000 0.000 0.235 98 R C 2.275 178.595 176.300 0.033 0.000 1.127 98 R CA 0.355 56.471 56.100 0.025 0.000 0.968 98 R CB -0.865 29.414 30.300 -0.034 0.000 0.861 98 R HN 0.325 nan 8.270 nan 0.000 0.440 99 M N -0.379 119.191 119.600 -0.051 0.000 2.117 99 M HA -0.168 4.312 4.480 -0.000 0.000 0.262 99 M C 1.550 177.768 176.300 -0.136 0.000 1.065 99 M CA 1.871 57.078 55.300 -0.156 0.000 1.114 99 M CB -0.145 32.214 32.600 -0.402 0.000 1.361 99 M HN 0.101 nan 8.290 nan 0.000 0.408 100 W N 0.915 122.247 121.300 0.053 0.000 2.452 100 W HA -0.090 4.570 4.660 -0.000 0.000 0.313 100 W C 2.202 178.756 176.519 0.059 0.000 1.176 100 W CA 0.423 57.789 57.345 0.034 0.000 1.350 100 W CB -0.469 28.993 29.460 0.002 0.000 1.148 100 W HN 0.255 nan 8.180 nan 0.000 0.498 101 I N -0.172 120.587 120.570 0.316 0.000 3.102 101 I HA -0.227 3.943 4.170 -0.000 0.000 0.278 101 I C 1.330 177.585 176.117 0.230 0.000 1.316 101 I CA 1.597 63.026 61.300 0.215 0.000 1.425 101 I CB -1.927 36.165 38.000 0.153 0.000 1.073 101 I HN 0.202 nan 8.210 nan 0.000 0.503 102 F N 0.997 120.974 119.950 0.045 0.000 2.289 102 F HA 0.103 4.630 4.527 -0.000 0.000 0.280 102 F C 2.253 178.064 175.800 0.018 0.000 1.045 102 F CA 0.396 58.391 58.000 -0.009 0.000 1.236 102 F CB -0.147 38.812 39.000 -0.068 0.000 1.116 102 F HN -0.081 nan 8.300 nan 0.000 0.550 103 L N 0.878 121.976 121.223 -0.207 0.000 2.137 103 L HA -0.289 4.051 4.340 -0.000 0.000 0.213 103 L C 2.213 178.983 176.870 -0.167 0.000 1.085 103 L CA 1.647 56.300 54.840 -0.311 0.000 0.760 103 L CB -0.696 41.326 42.059 -0.062 0.000 0.893 103 L HN 0.388 nan 8.230 nan 0.000 0.434 104 E N 0.343 120.543 120.200 0.000 0.000 1.995 104 E HA -0.273 4.077 4.350 -0.000 0.000 0.207 104 E C 2.093 178.674 176.600 -0.031 0.000 1.016 104 E CA 1.738 58.157 56.400 0.033 0.000 0.865 104 E CB 0.020 29.772 29.700 0.087 0.000 0.797 104 E HN 0.311 nan 8.360 nan 0.000 0.491 105 K N 0.149 120.552 120.400 0.005 0.000 2.066 105 K HA -0.288 4.032 4.320 -0.000 0.000 0.221 105 K C 2.273 178.848 176.600 -0.042 0.000 1.056 105 K CA 1.863 58.166 56.287 0.026 0.000 0.950 105 K CB -0.672 31.903 32.500 0.125 0.000 0.726 105 K HN 0.157 nan 8.250 nan 0.000 0.456 106 L N 1.555 122.688 121.223 -0.151 0.000 1.991 106 L HA -0.235 4.105 4.340 -0.000 0.000 0.221 106 L C 2.095 178.803 176.870 -0.271 0.000 1.079 106 L CA 1.812 56.505 54.840 -0.246 0.000 0.778 106 L CB -0.500 41.224 42.059 -0.559 0.000 0.893 106 L HN 0.199 nan 8.230 nan 0.000 0.437 107 L N -0.831 120.228 121.223 -0.272 0.000 2.217 107 L HA -0.128 4.212 4.340 -0.000 0.000 0.211 107 L C 1.989 178.799 176.870 -0.100 0.000 1.107 107 L CA 1.260 55.967 54.840 -0.223 0.000 0.783 107 L CB -0.615 41.333 42.059 -0.185 0.000 0.919 107 L HN 0.415 nan 8.230 nan 0.000 0.442 108 N N -1.188 117.473 118.700 -0.065 0.000 2.349 108 N HA -0.044 4.696 4.740 -0.000 0.000 0.180 108 N C 1.568 177.061 175.510 -0.027 0.000 1.024 108 N CA 0.794 53.831 53.050 -0.022 0.000 0.869 108 N CB 0.123 38.612 38.487 0.003 0.000 1.022 108 N HN -0.038 nan 8.380 nan 0.000 0.433 109 V N -0.076 119.815 119.914 -0.039 0.000 3.212 109 V HA 0.336 4.456 4.120 -0.000 0.000 0.244 109 V C 1.778 177.805 176.094 -0.111 0.000 1.151 109 V CA 0.877 63.151 62.300 -0.043 0.000 1.119 109 V CB -0.329 31.492 31.823 -0.003 0.000 0.838 109 V HN 0.267 nan 8.190 nan 0.000 0.470 110 A N 0.819 123.539 122.820 -0.166 0.000 1.839 110 A HA -0.050 4.270 4.320 -0.000 0.000 0.213 110 A C 2.081 179.421 177.584 -0.407 0.000 1.274 110 A CA 1.560 53.385 52.037 -0.353 0.000 0.608 110 A CB -0.910 17.850 19.000 -0.401 0.000 0.920 110 A HN 0.333 nan 8.150 nan 0.000 0.465 111 L N -0.025 120.916 121.223 -0.470 0.000 2.082 111 L HA -0.259 4.081 4.340 -0.000 0.000 0.223 111 L C -0.334 176.182 176.870 -0.590 0.000 1.086 111 L CA 2.252 56.641 54.840 -0.751 0.000 0.793 111 L CB -1.974 39.626 42.059 -0.765 0.000 0.896 111 L HN 0.276 nan 8.230 nan 0.000 0.441 112 P HA -0.211 nan 4.420 nan 0.000 0.214 112 P C 0.551 177.869 177.300 0.030 0.000 1.164 112 P CA 1.446 64.572 63.100 0.043 0.000 0.942 112 P CB -0.020 31.677 31.700 -0.005 0.000 0.791 113 R N 0.565 121.015 120.500 -0.083 0.000 2.419 113 R HA 0.306 4.646 4.340 -0.000 0.000 0.305 113 R C -0.416 175.807 176.300 -0.129 0.000 1.242 113 R CA -0.100 55.956 56.100 -0.074 0.000 1.105 113 R CB -1.378 28.871 30.300 -0.085 0.000 1.116 113 R HN 0.304 nan 8.270 nan 0.000 0.523 114 I N 4.761 125.292 120.570 -0.065 0.000 2.719 114 I HA 0.135 4.305 4.170 -0.000 0.000 0.275 114 I C 0.801 176.926 176.117 0.012 0.000 1.228 114 I CA -0.448 60.800 61.300 -0.087 0.000 1.035 114 I CB 0.719 38.597 38.000 -0.204 0.000 1.286 114 I HN 0.550 nan 8.210 nan 0.000 0.531 115 R N 1.732 122.226 120.500 -0.010 0.000 3.505 115 R HA -0.331 4.009 4.340 -0.000 0.000 0.347 115 R C 0.621 176.942 176.300 0.035 0.000 0.679 115 R CA 2.794 58.898 56.100 0.006 0.000 0.765 115 R CB -0.736 29.567 30.300 0.006 0.000 0.653 115 R HN 0.525 nan 8.270 nan 0.000 0.385 116 D N -1.325 119.111 120.400 0.061 0.000 2.566 116 D HA 0.128 4.768 4.640 -0.000 0.000 0.253 116 D C -0.176 176.197 176.300 0.120 0.000 0.992 116 D CA 0.669 54.707 54.000 0.064 0.000 0.940 116 D CB 0.147 40.973 40.800 0.043 0.000 1.095 116 D HN 0.238 nan 8.370 nan 0.000 0.480 117 F N 1.818 121.752 119.950 -0.027 0.000 1.988 117 F HA -0.297 4.230 4.527 -0.000 0.000 0.171 117 F C -0.384 175.406 175.800 -0.017 0.000 1.000 117 F CA 0.321 58.303 58.000 -0.029 0.000 0.710 117 F CB -0.116 38.853 39.000 -0.052 0.000 0.904 117 F HN 0.025 nan 8.300 nan 0.000 0.754 118 R N 4.316 124.610 120.500 -0.343 0.000 2.989 118 R HA 0.512 4.852 4.340 -0.000 0.000 0.340 118 R C 0.738 176.749 176.300 -0.481 0.000 1.205 118 R CA -0.090 55.775 56.100 -0.392 0.000 1.235 118 R CB 0.448 30.660 30.300 -0.147 0.000 1.394 118 R HN 1.142 nan 8.270 nan 0.000 0.598 119 G N 0.841 108.981 108.800 -1.100 0.000 2.661 119 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.685 119 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.685 119 G C -0.851 174.067 174.900 0.031 0.000 1.298 119 G CA -1.079 43.686 45.100 -0.558 0.000 0.855 119 G HN 0.195 nan 8.290 nan 0.000 0.560 120 L N 1.370 122.694 121.223 0.168 0.000 2.265 120 L HA 0.315 4.655 4.340 -0.000 0.000 0.289 120 L C 0.990 178.046 176.870 0.309 0.000 1.033 120 L CA -0.999 53.984 54.840 0.238 0.000 0.814 120 L CB 1.405 43.494 42.059 0.051 0.000 1.203 120 L HN 0.725 nan 8.230 nan 0.000 0.423 121 N N 6.550 125.430 118.700 0.299 0.000 2.034 121 N HA -0.097 4.642 4.740 -0.000 0.000 0.293 121 N C -1.520 174.275 175.510 0.475 0.000 1.336 121 N CA -0.370 52.864 53.050 0.308 0.000 0.819 121 N CB 0.951 39.571 38.487 0.222 0.000 1.071 121 N HN 0.417 nan 8.380 nan 0.000 0.495 122 P HA -0.011 nan 4.420 nan 0.000 0.242 122 P C -0.248 177.318 177.300 0.444 0.000 1.197 122 P CA 0.692 64.095 63.100 0.505 0.000 0.765 122 P CB 0.310 32.172 31.700 0.270 0.000 0.936 123 N N -0.702 118.224 118.700 0.377 0.000 2.388 123 N HA -0.009 4.731 4.740 -0.000 0.000 0.176 123 N C 1.353 177.061 175.510 0.330 0.000 1.062 123 N CA 0.355 53.583 53.050 0.296 0.000 0.895 123 N CB -0.662 37.933 38.487 0.180 0.000 1.018 123 N HN -0.060 nan 8.380 nan 0.000 0.456 124 S N 0.304 116.215 115.700 0.352 0.000 2.626 124 S HA 0.003 4.473 4.470 -0.000 0.000 0.245 124 S C 0.522 175.188 174.600 0.110 0.000 0.973 124 S CA 0.610 58.875 58.200 0.109 0.000 0.959 124 S CB -0.405 62.664 63.200 -0.218 0.000 0.762 124 S HN 0.216 nan 8.310 nan 0.000 0.539 125 F N 1.407 121.539 119.950 0.303 0.000 2.293 125 F HA 0.179 4.706 4.527 -0.000 0.000 0.256 125 F C 0.605 176.484 175.800 0.131 0.000 1.142 125 F CA -0.001 58.162 58.000 0.272 0.000 1.041 125 F CB -0.260 38.876 39.000 0.227 0.000 1.070 125 F HN -0.005 nan 8.300 nan 0.000 0.570 126 D N 0.457 121.079 120.400 0.370 0.000 4.867 126 D HA -0.121 4.519 4.640 -0.000 0.000 0.238 126 D C 1.091 177.478 176.300 0.145 0.000 1.114 126 D CA 1.104 55.220 54.000 0.193 0.000 1.283 126 D CB -0.850 40.035 40.800 0.141 0.000 0.739 126 D HN 0.784 nan 8.370 nan 0.000 0.371 127 G N 2.254 111.124 108.800 0.116 0.000 2.366 127 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.263 127 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.263 127 G C 0.400 175.355 174.900 0.093 0.000 0.986 127 G CA 0.930 46.081 45.100 0.085 0.000 0.632 127 G HN 0.547 nan 8.290 nan 0.000 0.555 128 R N 1.002 121.579 120.500 0.129 0.000 2.248 128 R HA 0.455 4.795 4.340 -0.000 0.000 0.328 128 R C 1.138 177.533 176.300 0.158 0.000 1.067 128 R CA -0.477 55.693 56.100 0.117 0.000 0.924 128 R CB 0.337 30.694 30.300 0.095 0.000 1.013 128 R HN 0.345 nan 8.270 nan 0.000 0.454 129 G N 3.687 112.548 108.800 0.102 0.000 3.375 129 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.247 129 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.247 129 G C -0.201 174.757 174.900 0.097 0.000 1.343 129 G CA -0.248 44.912 45.100 0.100 0.000 1.368 129 G HN 0.531 nan 8.290 nan 0.000 0.549 130 N N -0.979 117.791 118.700 0.116 0.000 2.825 130 N HA 0.364 5.104 4.740 -0.000 0.000 0.253 130 N C -2.025 173.496 175.510 0.017 0.000 1.426 130 N CA -0.626 52.458 53.050 0.058 0.000 0.851 130 N CB 1.714 40.212 38.487 0.019 0.000 1.470 130 N HN 0.046 nan 8.380 nan 0.000 0.517 131 Y N 0.001 120.162 120.300 -0.233 0.000 2.581 131 Y HA 0.511 5.061 4.550 -0.000 0.000 0.345 131 Y C -1.429 174.351 175.900 -0.200 0.000 1.036 131 Y CA -0.621 57.230 58.100 -0.415 0.000 1.042 131 Y CB 1.831 39.870 38.460 -0.701 0.000 1.289 131 Y HN 0.455 nan 8.280 nan 0.000 0.471 132 N N 4.150 122.248 118.700 -1.003 0.000 2.264 132 N HA 0.691 5.431 4.740 -0.000 0.000 0.288 132 N C -2.015 173.036 175.510 -0.765 0.000 1.094 132 N CA -0.441 52.226 53.050 -0.639 0.000 0.817 132 N CB 2.732 41.012 38.487 -0.345 0.000 1.604 132 N HN 0.767 nan 8.380 nan 0.000 0.473 133 L N -1.865 119.135 121.223 -0.371 0.000 2.612 133 L HA 0.866 5.206 4.340 -0.000 0.000 0.256 133 L C -0.535 176.272 176.870 -0.104 0.000 0.949 133 L CA -0.977 53.733 54.840 -0.217 0.000 0.867 133 L CB 1.723 43.715 42.059 -0.112 0.000 1.417 133 L HN 0.489 nan 8.230 nan 0.000 0.414 134 G N 1.630 110.387 108.800 -0.072 0.000 2.454 134 G HA2 0.770 4.730 3.960 -0.000 0.000 0.329 134 G HA3 0.770 4.730 3.960 -0.000 0.000 0.329 134 G C -1.479 173.395 174.900 -0.044 0.000 1.177 134 G CA -0.760 44.312 45.100 -0.046 0.000 0.951 134 G HN 0.379 nan 8.290 nan 0.000 0.485 135 L N 0.063 121.269 121.223 -0.029 0.000 2.408 135 L HA 0.547 4.887 4.340 -0.000 0.000 0.268 135 L C 1.292 178.149 176.870 -0.022 0.000 0.986 135 L CA -0.762 54.053 54.840 -0.042 0.000 0.820 135 L CB 2.006 44.049 42.059 -0.028 0.000 1.303 135 L HN 0.657 nan 8.230 nan 0.000 0.411 136 R N 0.362 120.843 120.500 -0.032 0.000 2.052 136 R HA 0.136 4.476 4.340 -0.000 0.000 0.224 136 R C 0.177 176.475 176.300 -0.003 0.000 1.149 136 R CA 0.621 56.712 56.100 -0.015 0.000 0.962 136 R CB 0.230 30.520 30.300 -0.016 0.000 0.856 136 R HN 0.638 nan 8.270 nan 0.000 0.433 137 E N 0.307 120.497 120.200 -0.017 0.000 2.602 137 E HA -0.011 4.339 4.350 -0.000 0.000 0.255 137 E C 0.763 177.381 176.600 0.030 0.000 1.268 137 E CA -0.150 56.252 56.400 0.003 0.000 1.007 137 E CB 0.649 30.339 29.700 -0.017 0.000 1.208 137 E HN 0.186 nan 8.360 nan 0.000 0.584 138 Q N 0.244 120.087 119.800 0.072 0.000 2.089 138 Q HA 0.028 4.368 4.340 -0.000 0.000 0.227 138 Q C 1.374 177.502 176.000 0.214 0.000 0.774 138 Q CA 0.237 56.159 55.803 0.199 0.000 0.960 138 Q CB -0.013 28.830 28.738 0.174 0.000 1.179 138 Q HN 0.586 nan 8.270 nan 0.000 0.460 139 L N -1.467 119.807 121.223 0.085 0.000 2.599 139 L HA 0.312 4.652 4.340 -0.000 0.000 0.230 139 L C 1.847 178.693 176.870 -0.040 0.000 1.141 139 L CA 0.092 54.978 54.840 0.076 0.000 0.877 139 L CB -0.694 41.425 42.059 0.100 0.000 1.009 139 L HN -0.102 nan 8.230 nan 0.000 0.447 140 I N -0.188 120.244 120.570 -0.230 0.000 2.850 140 I HA -0.129 4.041 4.170 -0.000 0.000 0.266 140 I C 0.469 176.238 176.117 -0.581 0.000 1.257 140 I CA 0.813 61.836 61.300 -0.463 0.000 1.465 140 I CB -0.311 37.278 38.000 -0.685 0.000 1.091 140 I HN 0.119 nan 8.210 nan 0.000 0.467 141 F N 1.180 121.131 119.950 0.001 0.000 2.403 141 F HA 0.303 4.829 4.527 -0.000 0.000 0.326 141 F C -1.093 174.718 175.800 0.020 0.000 1.081 141 F CA -2.455 55.555 58.000 0.017 0.000 1.041 141 F CB -0.150 38.881 39.000 0.051 0.000 1.234 141 F HN -0.291 nan 8.300 nan 0.000 0.503 142 P HA -0.123 nan 4.420 nan 0.000 0.215 142 P C 0.871 178.241 177.300 0.116 0.000 1.160 142 P CA 1.528 64.705 63.100 0.128 0.000 0.869 142 P CB -0.013 31.752 31.700 0.107 0.000 0.782 143 E N -0.208 120.064 120.200 0.121 0.000 2.448 143 E HA -0.135 4.215 4.350 -0.000 0.000 0.203 143 E C 0.606 177.249 176.600 0.071 0.000 1.046 143 E CA 0.628 57.073 56.400 0.076 0.000 0.871 143 E CB -0.627 29.101 29.700 0.046 0.000 0.790 143 E HN 0.277 nan 8.360 nan 0.000 0.545 144 I N 1.269 121.901 120.570 0.104 0.000 2.582 144 I HA 0.170 4.340 4.170 -0.000 0.000 0.292 144 I C -0.370 175.804 176.117 0.095 0.000 1.066 144 I CA -0.888 60.466 61.300 0.090 0.000 1.053 144 I CB 2.207 40.265 38.000 0.097 0.000 1.241 144 I HN 0.020 nan 8.210 nan 0.000 0.421 145 T N 3.577 118.179 114.554 0.080 0.000 2.936 145 T HA 0.273 4.623 4.350 -0.000 0.000 0.282 145 T C 0.921 175.701 174.700 0.132 0.000 1.003 145 T CA -0.054 62.106 62.100 0.100 0.000 1.005 145 T CB 0.691 69.609 68.868 0.083 0.000 1.097 145 T HN 0.534 nan 8.240 nan 0.000 0.532 146 Y N 1.030 121.337 120.300 0.013 0.000 2.097 146 Y HA -0.118 4.432 4.550 -0.000 0.000 0.282 146 Y C 2.238 178.143 175.900 0.009 0.000 1.152 146 Y CA 2.535 60.640 58.100 0.009 0.000 1.136 146 Y CB -0.826 37.636 38.460 0.004 0.000 0.975 146 Y HN 0.953 nan 8.280 nan 0.000 0.498 147 D N 0.460 120.831 120.400 -0.047 0.000 2.137 147 D HA -0.267 4.373 4.640 -0.000 0.000 0.189 147 D C 0.786 177.002 176.300 -0.139 0.000 0.998 147 D CA 1.571 55.484 54.000 -0.145 0.000 0.839 147 D CB -0.376 40.408 40.800 -0.027 0.000 0.962 147 D HN 0.231 nan 8.370 nan 0.000 0.446 148 M N 0.634 120.199 119.600 -0.060 0.000 2.383 148 M HA 0.309 4.789 4.480 -0.000 0.000 0.337 148 M C -1.187 175.087 176.300 -0.044 0.000 1.422 148 M CA -0.288 54.984 55.300 -0.046 0.000 1.333 148 M CB 0.166 32.756 32.600 -0.017 0.000 1.488 148 M HN 0.120 nan 8.290 nan 0.000 0.454 149 V N 3.362 123.235 119.914 -0.069 0.000 5.374 149 V HA 0.085 4.205 4.120 -0.000 0.000 0.241 149 V C 0.415 176.462 176.094 -0.079 0.000 1.001 149 V CA -0.573 61.695 62.300 -0.053 0.000 1.453 149 V CB -1.118 30.689 31.823 -0.026 0.000 0.352 149 V HN 0.761 nan 8.190 nan 0.000 0.442 150 D N 3.160 123.524 120.400 -0.061 0.000 2.154 150 D HA -0.101 4.538 4.640 -0.000 0.000 0.190 150 D C 0.781 177.050 176.300 -0.051 0.000 1.003 150 D CA 2.415 56.380 54.000 -0.059 0.000 0.849 150 D CB 0.345 41.122 40.800 -0.037 0.000 0.942 150 D HN 1.422 nan 8.370 nan 0.000 0.446 151 A N -0.718 122.084 122.820 -0.030 0.000 2.387 151 A HA 0.560 4.880 4.320 -0.000 0.000 0.298 151 A C -0.468 177.116 177.584 -0.000 0.000 1.165 151 A CA -0.756 51.273 52.037 -0.014 0.000 0.814 151 A CB 1.185 20.183 19.000 -0.005 0.000 1.357 151 A HN 0.189 nan 8.150 nan 0.000 0.443 152 L N -0.275 120.956 121.223 0.013 0.000 2.470 152 L HA 0.690 5.030 4.340 -0.000 0.000 0.243 152 L C 0.343 177.227 176.870 0.023 0.000 1.227 152 L CA 0.450 55.306 54.840 0.026 0.000 0.824 152 L CB 0.420 42.497 42.059 0.030 0.000 1.175 152 L HN 0.755 nan 8.230 nan 0.000 0.503 153 R N 0.054 120.571 120.500 0.029 0.000 3.090 153 R HA 0.355 4.695 4.340 -0.000 0.000 0.264 153 R C -0.528 175.793 176.300 0.035 0.000 1.380 153 R CA 0.362 56.477 56.100 0.026 0.000 0.952 153 R CB 0.338 30.654 30.300 0.027 0.000 1.428 153 R HN 0.875 nan 8.270 nan 0.000 0.371 154 G N 2.290 111.103 108.800 0.021 0.000 2.611 154 G HA2 0.623 4.583 3.960 -0.000 0.000 0.273 154 G HA3 0.623 4.583 3.960 -0.000 0.000 0.273 154 G C -0.074 174.841 174.900 0.026 0.000 1.305 154 G CA -0.146 44.966 45.100 0.021 0.000 1.010 154 G HN 0.547 nan 8.290 nan 0.000 0.509 155 M N -1.610 118.006 119.600 0.026 0.000 2.755 155 M HA 0.371 4.850 4.480 -0.000 0.000 0.276 155 M C -2.384 173.924 176.300 0.014 0.000 1.129 155 M CA -0.998 54.315 55.300 0.023 0.000 0.832 155 M CB 1.959 34.589 32.600 0.048 0.000 1.700 155 M HN 0.284 nan 8.290 nan 0.000 0.518 156 D N 2.481 122.880 120.400 -0.002 0.000 2.163 156 D HA 0.709 5.349 4.640 -0.000 0.000 0.248 156 D C -0.856 175.444 176.300 -0.001 0.000 1.035 156 D CA -0.109 53.880 54.000 -0.018 0.000 0.872 156 D CB 2.482 43.260 40.800 -0.038 0.000 1.183 156 D HN 0.589 nan 8.370 nan 0.000 0.445 157 I N 1.111 121.678 120.570 -0.005 0.000 2.410 157 I HA 0.451 4.621 4.170 -0.000 0.000 0.286 157 I C -0.393 175.717 176.117 -0.013 0.000 1.009 157 I CA -0.868 60.449 61.300 0.029 0.000 1.111 157 I CB 1.846 39.891 38.000 0.074 0.000 1.262 157 I HN 0.246 nan 8.210 nan 0.000 0.443 158 A N 6.180 128.997 122.820 -0.004 0.000 2.291 158 A HA 0.633 4.953 4.320 -0.000 0.000 0.311 158 A C -0.872 176.719 177.584 0.012 0.000 1.224 158 A CA -0.589 51.431 52.037 -0.028 0.000 0.821 158 A CB 1.575 20.546 19.000 -0.049 0.000 1.172 158 A HN 0.524 nan 8.150 nan 0.000 0.494 159 V N 4.963 124.905 119.914 0.046 0.000 2.370 159 V HA 0.568 4.688 4.120 -0.000 0.000 0.279 159 V C -0.401 175.701 176.094 0.013 0.000 1.029 159 V CA -0.249 62.083 62.300 0.053 0.000 0.870 159 V CB 1.266 33.173 31.823 0.141 0.000 0.984 159 V HN 0.657 nan 8.190 nan 0.000 0.451 160 V N 6.011 125.915 119.914 -0.017 0.000 2.539 160 V HA 0.620 4.740 4.120 -0.000 0.000 0.292 160 V C 0.384 176.461 176.094 -0.029 0.000 1.045 160 V CA -0.194 62.094 62.300 -0.020 0.000 0.945 160 V CB 1.725 33.530 31.823 -0.030 0.000 0.993 160 V HN 0.999 nan 8.190 nan 0.000 0.464 161 T N 1.413 115.962 114.554 -0.009 0.000 2.909 161 T HA 0.280 4.630 4.350 -0.000 0.000 0.299 161 T C 0.815 175.517 174.700 0.002 0.000 1.073 161 T CA -0.080 62.014 62.100 -0.009 0.000 0.999 161 T CB 1.711 70.587 68.868 0.013 0.000 1.098 161 T HN 0.874 nan 8.240 nan 0.000 0.477 162 T N -0.559 113.995 114.554 0.001 0.000 3.215 162 T HA 0.334 4.684 4.350 -0.000 0.000 0.254 162 T C 0.911 175.614 174.700 0.006 0.000 1.149 162 T CA -0.157 61.947 62.100 0.007 0.000 1.042 162 T CB -0.274 68.605 68.868 0.019 0.000 0.966 162 T HN 0.724 nan 8.240 nan 0.000 0.534 163 A N 1.205 124.029 122.820 0.007 0.000 2.407 163 A HA 0.417 4.737 4.320 -0.000 0.000 0.248 163 A C 0.949 178.542 177.584 0.016 0.000 1.082 163 A CA -0.548 51.489 52.037 -0.000 0.000 0.785 163 A CB 0.437 19.441 19.000 0.008 0.000 1.020 163 A HN 0.521 nan 8.150 nan 0.000 0.489 164 E N -0.041 120.165 120.200 0.009 0.000 2.244 164 E HA 0.052 4.402 4.350 -0.000 0.000 0.196 164 E C 0.872 177.484 176.600 0.020 0.000 0.939 164 E CA 0.818 57.230 56.400 0.020 0.000 0.884 164 E CB 0.172 29.886 29.700 0.023 0.000 0.850 164 E HN 0.827 nan 8.360 nan 0.000 0.481 165 T N -1.244 113.306 114.554 -0.007 0.000 2.923 165 T HA 0.173 4.523 4.350 -0.000 0.000 0.281 165 T C 0.356 175.049 174.700 -0.012 0.000 0.995 165 T CA -0.700 61.391 62.100 -0.015 0.000 0.985 165 T CB 1.477 70.311 68.868 -0.057 0.000 1.114 165 T HN -0.308 nan 8.240 nan 0.000 0.548 166 D N 0.177 120.563 120.400 -0.024 0.000 2.149 166 D HA 0.040 4.680 4.640 -0.000 0.000 0.206 166 D C 2.062 178.211 176.300 -0.252 0.000 0.967 166 D CA 1.139 55.087 54.000 -0.087 0.000 0.848 166 D CB -0.262 40.483 40.800 -0.091 0.000 0.998 166 D HN 0.801 nan 8.370 nan 0.000 0.474 167 E N 1.350 121.452 120.200 -0.165 0.000 2.070 167 E HA -0.209 4.141 4.350 -0.000 0.000 0.197 167 E C 1.924 178.410 176.600 -0.190 0.000 1.004 167 E CA 1.199 57.538 56.400 -0.101 0.000 0.805 167 E CB -0.264 29.514 29.700 0.130 0.000 0.744 167 E HN 0.409 nan 8.360 nan 0.000 0.451 168 E N 0.609 120.596 120.200 -0.355 0.000 2.058 168 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 168 E C 2.210 178.717 176.600 -0.154 0.000 0.997 168 E CA 1.098 57.249 56.400 -0.415 0.000 0.801 168 E CB -0.241 29.276 29.700 -0.306 0.000 0.746 168 E HN 0.338 nan 8.360 nan 0.000 0.450 169 A N 1.631 124.407 122.820 -0.073 0.000 1.873 169 A HA -0.202 4.118 4.320 -0.000 0.000 0.215 169 A C 2.107 179.705 177.584 0.022 0.000 1.186 169 A CA 1.679 53.776 52.037 0.101 0.000 0.616 169 A CB -0.435 18.795 19.000 0.384 0.000 0.823 169 A HN 0.035 nan 8.150 nan 0.000 0.442 170 R N 0.488 120.702 120.500 -0.476 0.000 2.113 170 R HA -0.140 4.200 4.340 -0.000 0.000 0.231 170 R C 2.193 178.321 176.300 -0.287 0.000 1.129 170 R CA 2.571 58.206 56.100 -0.774 0.000 0.915 170 R CB -1.348 28.438 30.300 -0.857 0.000 0.837 170 R HN 0.398 nan 8.270 nan 0.000 0.430 171 A N 1.021 123.754 122.820 -0.145 0.000 1.869 171 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 171 A C 2.372 179.988 177.584 0.053 0.000 1.203 171 A CA 2.056 54.101 52.037 0.013 0.000 0.638 171 A CB -1.238 17.891 19.000 0.215 0.000 0.831 171 A HN 0.504 nan 8.150 nan 0.000 0.450 172 L N -0.349 120.914 121.223 0.066 0.000 1.965 172 L HA -0.257 4.083 4.340 -0.000 0.000 0.226 172 L C 2.486 179.376 176.870 0.033 0.000 1.083 172 L CA 2.401 57.297 54.840 0.093 0.000 0.790 172 L CB -0.389 41.716 42.059 0.076 0.000 0.898 172 L HN 0.493 nan 8.230 nan 0.000 0.439 173 L N -0.494 120.657 121.223 -0.119 0.000 2.189 173 L HA -0.254 4.086 4.340 -0.000 0.000 0.214 173 L C 2.572 179.414 176.870 -0.047 0.000 1.097 173 L CA 1.709 56.242 54.840 -0.512 0.000 0.764 173 L CB -0.705 40.736 42.059 -1.030 0.000 0.900 173 L HN 0.541 nan 8.230 nan 0.000 0.436 174 E N 0.379 120.680 120.200 0.168 0.000 2.076 174 E HA -0.191 4.159 4.350 -0.000 0.000 0.190 174 E C 2.088 178.822 176.600 0.224 0.000 0.979 174 E CA 0.712 57.295 56.400 0.304 0.000 0.807 174 E CB 0.145 29.892 29.700 0.078 0.000 0.761 174 E HN 0.271 nan 8.360 nan 0.000 0.454 175 L N 0.780 122.103 121.223 0.167 0.000 2.395 175 L HA -0.023 4.317 4.340 -0.000 0.000 0.218 175 L C 1.989 178.975 176.870 0.193 0.000 1.130 175 L CA 0.966 55.903 54.840 0.162 0.000 0.826 175 L CB -0.271 41.880 42.059 0.153 0.000 0.941 175 L HN 0.245 nan 8.230 nan 0.000 0.451 176 L N -1.340 120.021 121.223 0.231 0.000 2.095 176 L HA 0.131 4.471 4.340 -0.000 0.000 0.204 176 L C 1.644 178.689 176.870 0.291 0.000 1.080 176 L CA 1.129 56.138 54.840 0.282 0.000 0.759 176 L CB -0.371 41.881 42.059 0.321 0.000 0.914 176 L HN 0.439 nan 8.230 nan 0.000 0.439 177 G N -2.001 107.002 108.800 0.338 0.000 2.870 177 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.216 177 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.216 177 G C -0.105 174.973 174.900 0.296 0.000 0.973 177 G CA -0.775 44.487 45.100 0.270 0.000 0.807 177 G HN -0.019 nan 8.290 nan 0.000 0.573 178 F N 2.692 122.682 119.950 0.067 0.000 2.538 178 F HA 0.355 4.882 4.527 -0.000 0.000 0.382 178 F C -1.331 174.386 175.800 -0.137 0.000 1.069 178 F CA -1.547 56.396 58.000 -0.095 0.000 1.138 178 F CB 0.367 39.233 39.000 -0.224 0.000 1.068 178 F HN -0.059 nan 8.300 nan 0.000 0.556 179 P HA 0.166 nan 4.420 nan 0.000 0.273 179 P C -1.024 176.192 177.300 -0.140 0.000 1.250 179 P CA 0.013 63.157 63.100 0.074 0.000 0.793 179 P CB 0.548 32.347 31.700 0.166 0.000 1.011 180 F N -0.343 119.668 119.950 0.102 0.000 2.573 180 F HA 0.355 4.882 4.527 -0.000 0.000 0.316 180 F C 1.360 177.179 175.800 0.032 0.000 1.148 180 F CA -0.612 57.452 58.000 0.107 0.000 0.940 180 F CB 1.792 40.854 39.000 0.104 0.000 1.214 180 F HN 0.136 nan 8.300 nan 0.000 0.448 181 R N 2.712 123.347 120.500 0.224 0.000 2.417 181 R HA -0.090 4.250 4.340 -0.000 0.000 0.220 181 R C 0.558 176.944 176.300 0.145 0.000 1.128 181 R CA 1.112 57.284 56.100 0.121 0.000 1.048 181 R CB -0.163 30.222 30.300 0.142 0.000 0.835 181 R HN 0.728 nan 8.270 nan 0.000 0.483 182 K N 0.000 120.542 120.400 0.237 0.000 2.780 182 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 182 K CA 0.000 56.374 56.287 0.145 0.000 0.838 182 K CB 0.000 32.556 32.500 0.093 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543