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 1hng_1_B DATA FIRST_RESID 2 DATA SEQUENCE DSGTVWGALG HGINLNIPNF QMTDDIDEVR WERGSTLVAE FKRKMKPFLK DATA SEQUENCE SGAFEILANG DLKIKNLTRD DSGTYNVTVY STNGTRILNK ALDLRILEMV DATA SEQUENCE SKPMIYWEcS NATLTcEVLE GTDVELKLYQ GKEHLRSLRQ KTMSYQWTNL DATA SEQUENCE RAPFKcKAVN RVSQESEMEV VNcPE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.294 176.300 -0.010 0.000 2.045 2 D CA 0.000 53.989 54.000 -0.019 0.000 0.868 2 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 3 S N 0.401 116.100 115.700 -0.002 0.000 2.475 3 S HA 0.755 5.225 4.470 -0.000 0.000 0.281 3 S C 0.302 174.906 174.600 0.007 0.000 1.198 3 S CA -0.306 57.897 58.200 0.005 0.000 1.063 3 S CB 1.325 64.527 63.200 0.002 0.000 0.972 3 S HN 0.563 nan 8.310 nan 0.000 0.486 4 G N 1.295 110.101 108.800 0.010 0.000 2.788 4 G HA2 0.696 4.655 3.960 -0.000 0.000 0.293 4 G HA3 0.696 4.655 3.960 -0.000 0.000 0.293 4 G C -1.092 173.797 174.900 -0.019 0.000 1.305 4 G CA -0.695 44.411 45.100 0.009 0.000 1.005 4 G HN 0.564 nan 8.290 nan 0.000 0.496 5 T N -0.303 114.231 114.554 -0.033 0.000 2.841 5 T HA 0.597 4.947 4.350 -0.000 0.000 0.283 5 T C -0.690 173.915 174.700 -0.159 0.000 1.000 5 T CA -0.319 61.696 62.100 -0.141 0.000 0.977 5 T CB 1.851 70.631 68.868 -0.147 0.000 0.979 5 T HN 0.362 nan 8.240 nan 0.000 0.446 6 V N 2.488 122.227 119.914 -0.292 0.000 2.735 6 V HA 0.575 4.695 4.120 -0.000 0.000 0.310 6 V C -1.398 174.457 176.094 -0.398 0.000 1.061 6 V CA -1.021 61.159 62.300 -0.200 0.000 0.913 6 V CB 1.972 33.722 31.823 -0.123 0.000 1.005 6 V HN 0.902 nan 8.190 nan 0.000 0.428 7 W N 2.059 123.355 121.300 -0.007 0.000 2.587 7 W HA 0.774 5.434 4.660 -0.000 0.000 0.324 7 W C 0.389 176.895 176.519 -0.021 0.000 1.040 7 W CA -0.389 56.951 57.345 -0.009 0.000 1.222 7 W CB 2.159 31.614 29.460 -0.008 0.000 1.381 7 W HN 0.792 nan 8.180 nan 0.000 0.483 8 G N 0.561 109.473 108.800 0.185 0.000 2.630 8 G HA2 0.790 4.750 3.960 -0.000 0.000 0.296 8 G HA3 0.790 4.750 3.960 -0.000 0.000 0.296 8 G C -1.662 173.286 174.900 0.079 0.000 1.285 8 G CA -1.061 44.096 45.100 0.094 0.000 0.958 8 G HN 0.632 nan 8.290 nan 0.000 0.479 9 A N 0.216 123.042 122.820 0.010 0.000 2.304 9 A HA 0.652 4.972 4.320 -0.000 0.000 0.323 9 A C -0.191 177.412 177.584 0.032 0.000 1.195 9 A CA -0.553 51.447 52.037 -0.061 0.000 0.826 9 A CB 1.225 20.023 19.000 -0.337 0.000 1.184 9 A HN 1.011 nan 8.150 nan 0.000 0.496 10 L N 2.626 123.885 121.223 0.061 0.000 2.514 10 L HA 0.392 4.732 4.340 -0.000 0.000 0.280 10 L C 1.444 178.429 176.870 0.192 0.000 1.223 10 L CA 2.228 57.129 54.840 0.102 0.000 0.864 10 L CB 0.370 42.476 42.059 0.078 0.000 1.118 10 L HN 1.605 nan 8.230 nan 0.000 0.494 11 G N 1.531 110.413 108.800 0.137 0.000 2.186 11 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.266 11 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.266 11 G C 0.182 175.156 174.900 0.123 0.000 0.982 11 G CA 0.868 46.033 45.100 0.108 0.000 0.670 11 G HN 0.851 nan 8.290 nan 0.000 0.533 12 H N -0.762 118.304 119.070 -0.007 0.000 2.858 12 H HA 0.693 5.249 4.556 -0.000 0.000 0.318 12 H C 0.967 176.282 175.328 -0.023 0.000 1.419 12 H CA 0.140 56.181 56.048 -0.012 0.000 1.373 12 H CB 0.817 30.578 29.762 -0.001 0.000 1.915 12 H HN 0.398 nan 8.280 nan 0.000 0.704 13 G N -0.522 108.343 108.800 0.108 0.000 2.488 13 G HA2 0.538 4.498 3.960 -0.000 0.000 0.318 13 G HA3 0.538 4.498 3.960 -0.000 0.000 0.318 13 G C -1.139 173.777 174.900 0.027 0.000 1.188 13 G CA -0.192 44.925 45.100 0.028 0.000 0.944 13 G HN 0.483 nan 8.290 nan 0.000 0.495 14 I N -1.118 119.441 120.570 -0.018 0.000 2.984 14 I HA 0.480 4.650 4.170 -0.000 0.000 0.303 14 I C -1.914 174.155 176.117 -0.080 0.000 1.381 14 I CA -1.035 60.243 61.300 -0.037 0.000 0.988 14 I CB 2.624 40.595 38.000 -0.048 0.000 1.307 14 I HN 0.369 nan 8.210 nan 0.000 0.460 15 N N 5.070 123.720 118.700 -0.083 0.000 2.491 15 N HA 0.570 5.310 4.740 -0.000 0.000 0.274 15 N C -1.617 173.811 175.510 -0.136 0.000 1.023 15 N CA -0.310 52.674 53.050 -0.109 0.000 0.902 15 N CB 1.659 40.113 38.487 -0.056 0.000 1.267 15 N HN 0.452 nan 8.380 nan 0.000 0.503 16 L N 3.090 124.160 121.223 -0.256 0.000 2.283 16 L HA 0.355 4.695 4.340 -0.000 0.000 0.287 16 L C 0.195 177.016 176.870 -0.080 0.000 1.073 16 L CA -0.657 54.035 54.840 -0.247 0.000 0.822 16 L CB 0.147 41.880 42.059 -0.544 0.000 1.186 16 L HN 0.553 nan 8.230 nan 0.000 0.436 17 N N 5.029 123.771 118.700 0.069 0.000 2.400 17 N HA 0.370 5.110 4.740 -0.000 0.000 0.288 17 N C -0.441 175.211 175.510 0.236 0.000 1.024 17 N CA -0.749 52.401 53.050 0.168 0.000 0.894 17 N CB 2.170 40.722 38.487 0.110 0.000 1.173 17 N HN 0.406 nan 8.380 nan 0.000 0.487 18 I N 1.592 122.330 120.570 0.280 0.000 2.664 18 I HA 0.030 4.200 4.170 -0.000 0.000 0.284 18 I C -1.931 174.264 176.117 0.131 0.000 1.154 18 I CA -1.250 60.131 61.300 0.135 0.000 1.402 18 I CB -0.212 37.769 38.000 -0.033 0.000 1.395 18 I HN 0.269 nan 8.210 nan 0.000 0.545 19 P HA 0.006 nan 4.420 nan 0.000 0.271 19 P C -0.110 177.263 177.300 0.122 0.000 1.218 19 P CA -0.353 62.797 63.100 0.085 0.000 0.780 19 P CB 0.300 32.028 31.700 0.045 0.000 0.901 20 N N 1.484 120.252 118.700 0.113 0.000 2.759 20 N HA -0.268 4.472 4.740 -0.000 0.000 0.277 20 N C -1.151 174.467 175.510 0.180 0.000 0.982 20 N CA 0.523 53.640 53.050 0.111 0.000 0.833 20 N CB -1.229 37.299 38.487 0.069 0.000 0.927 20 N HN 0.255 nan 8.380 nan 0.000 0.573 21 F N 0.251 120.205 119.950 0.006 0.000 2.598 21 F HA 0.598 5.124 4.527 -0.000 0.000 0.327 21 F C -0.464 175.342 175.800 0.010 0.000 1.057 21 F CA -0.815 57.187 58.000 0.004 0.000 0.957 21 F CB 1.913 40.915 39.000 0.004 0.000 1.278 21 F HN 0.127 nan 8.300 nan 0.000 0.484 22 Q N 3.412 122.628 119.800 -0.974 0.000 2.315 22 Q HA 0.345 4.685 4.340 -0.000 0.000 0.273 22 Q C -1.236 174.086 176.000 -1.131 0.000 1.053 22 Q CA -0.837 54.552 55.803 -0.689 0.000 0.817 22 Q CB 2.512 31.030 28.738 -0.365 0.000 1.326 22 Q HN 0.828 nan 8.270 nan 0.000 0.423 23 M N 1.754 121.023 119.600 -0.552 0.000 2.255 23 M HA 0.550 5.030 4.480 -0.000 0.000 0.336 23 M C -0.711 175.499 176.300 -0.150 0.000 1.135 23 M CA 0.415 55.565 55.300 -0.250 0.000 1.145 23 M CB 0.990 33.597 32.600 0.012 0.000 1.473 23 M HN 0.648 nan 8.290 nan 0.000 0.462 24 T N 0.241 114.778 114.554 -0.029 0.000 2.840 24 T HA 0.334 4.683 4.350 -0.000 0.000 0.317 24 T C -0.062 174.672 174.700 0.058 0.000 1.401 24 T CA -0.865 61.233 62.100 -0.003 0.000 1.028 24 T CB 0.760 69.611 68.868 -0.029 0.000 1.317 24 T HN 0.605 nan 8.240 nan 0.000 0.495 25 D N 0.837 121.267 120.400 0.050 0.000 2.315 25 D HA -0.128 4.512 4.640 -0.000 0.000 0.211 25 D C 1.649 177.993 176.300 0.074 0.000 0.977 25 D CA 1.525 55.565 54.000 0.067 0.000 0.894 25 D CB 0.067 40.895 40.800 0.047 0.000 0.910 25 D HN 0.730 nan 8.370 nan 0.000 0.490 26 D N 0.074 120.515 120.400 0.068 0.000 2.347 26 D HA -0.098 4.542 4.640 -0.000 0.000 0.213 26 D C 0.436 176.799 176.300 0.104 0.000 0.985 26 D CA 0.070 54.114 54.000 0.072 0.000 0.879 26 D CB 0.204 41.038 40.800 0.056 0.000 0.919 26 D HN 0.152 nan 8.370 nan 0.000 0.526 27 I N 2.514 123.170 120.570 0.143 0.000 2.421 27 I HA 0.011 4.181 4.170 -0.000 0.000 0.291 27 I C 1.020 177.250 176.117 0.189 0.000 1.089 27 I CA 0.027 61.446 61.300 0.198 0.000 1.354 27 I CB 0.685 38.857 38.000 0.287 0.000 1.413 27 I HN -0.143 nan 8.210 nan 0.000 0.513 28 D N 4.900 125.386 120.400 0.142 0.000 2.213 28 D HA 0.001 4.641 4.640 -0.000 0.000 0.205 28 D C 0.617 176.940 176.300 0.038 0.000 0.961 28 D CA 1.058 55.102 54.000 0.073 0.000 0.853 28 D CB 0.801 41.619 40.800 0.030 0.000 0.967 28 D HN 0.660 nan 8.370 nan 0.000 0.496 29 E N -0.720 119.555 120.200 0.125 0.000 2.390 29 E HA 0.461 4.811 4.350 -0.000 0.000 0.277 29 E C -2.035 174.690 176.600 0.209 0.000 0.939 29 E CA -0.935 55.529 56.400 0.107 0.000 0.769 29 E CB 2.453 32.179 29.700 0.043 0.000 1.251 29 E HN -0.146 nan 8.360 nan 0.000 0.450 30 V N 3.466 123.501 119.914 0.201 0.000 2.711 30 V HA 0.713 4.833 4.120 -0.000 0.000 0.304 30 V C -1.991 174.167 176.094 0.107 0.000 1.097 30 V CA -0.417 61.941 62.300 0.098 0.000 0.906 30 V CB 1.610 33.499 31.823 0.109 0.000 1.015 30 V HN 0.763 nan 8.190 nan 0.000 0.427 31 R N 4.119 124.595 120.500 -0.038 0.000 2.725 31 R HA 0.697 5.036 4.340 -0.000 0.000 0.277 31 R C -2.120 174.096 176.300 -0.140 0.000 0.987 31 R CA -0.811 55.316 56.100 0.044 0.000 0.901 31 R CB 1.750 32.106 30.300 0.094 0.000 1.207 31 R HN 0.602 nan 8.270 nan 0.000 0.463 32 W N 1.347 122.687 121.300 0.067 0.000 2.471 32 W HA 0.404 5.064 4.660 -0.000 0.000 0.318 32 W C -0.515 176.014 176.519 0.017 0.000 1.034 32 W CA -0.399 56.977 57.345 0.051 0.000 1.224 32 W CB 2.193 31.691 29.460 0.063 0.000 1.335 32 W HN 0.483 nan 8.180 nan 0.000 0.452 33 E N 2.714 123.045 120.200 0.219 0.000 2.210 33 E HA 0.354 4.704 4.350 -0.000 0.000 0.266 33 E C -0.584 175.978 176.600 -0.064 0.000 0.883 33 E CA -1.297 55.136 56.400 0.055 0.000 0.761 33 E CB 2.394 32.098 29.700 0.007 0.000 1.156 33 E HN 0.258 nan 8.360 nan 0.000 0.412 34 R N 2.399 122.722 120.500 -0.295 0.000 2.312 34 R HA 0.389 4.729 4.340 -0.000 0.000 0.311 34 R C 0.714 176.821 176.300 -0.323 0.000 1.004 34 R CA 0.746 56.441 56.100 -0.676 0.000 0.902 34 R CB 0.713 30.414 30.300 -0.998 0.000 1.073 34 R HN 0.777 nan 8.270 nan 0.000 0.457 35 G N 2.959 111.613 108.800 -0.243 0.000 2.665 35 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.326 35 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.326 35 G C 0.038 174.884 174.900 -0.091 0.000 1.231 35 G CA 0.806 45.829 45.100 -0.129 0.000 0.992 35 G HN 0.851 nan 8.290 nan 0.000 0.549 36 S N -0.723 114.934 115.700 -0.072 0.000 2.592 36 S HA 0.612 5.082 4.470 -0.000 0.000 0.243 36 S C -0.156 174.420 174.600 -0.040 0.000 1.160 36 S CA 0.671 58.843 58.200 -0.047 0.000 1.145 36 S CB 0.919 64.098 63.200 -0.034 0.000 0.909 36 S HN 0.901 nan 8.310 nan 0.000 0.487 37 T N 2.334 116.855 114.554 -0.055 0.000 2.879 37 T HA 0.403 4.753 4.350 -0.000 0.000 0.290 37 T C -0.380 174.311 174.700 -0.015 0.000 0.993 37 T CA -0.534 61.547 62.100 -0.031 0.000 0.975 37 T CB 1.259 70.101 68.868 -0.043 0.000 0.981 37 T HN 0.402 nan 8.240 nan 0.000 0.439 38 L N 4.037 125.286 121.223 0.042 0.000 2.462 38 L HA 0.175 4.515 4.340 -0.000 0.000 0.272 38 L C 0.989 177.943 176.870 0.140 0.000 1.166 38 L CA 0.045 54.953 54.840 0.113 0.000 0.880 38 L CB 0.866 43.020 42.059 0.160 0.000 1.142 38 L HN 0.563 nan 8.230 nan 0.000 0.473 39 V N 3.988 123.928 119.914 0.043 0.000 2.922 39 V HA 0.308 4.428 4.120 -0.000 0.000 0.242 39 V C 0.518 176.537 176.094 -0.126 0.000 1.094 39 V CA 0.958 63.128 62.300 -0.217 0.000 1.106 39 V CB 0.864 32.383 31.823 -0.505 0.000 0.799 39 V HN 0.846 nan 8.190 nan 0.000 0.474 40 A N -0.315 122.583 122.820 0.130 0.000 2.605 40 A HA 0.732 5.052 4.320 -0.000 0.000 0.294 40 A C -1.127 176.692 177.584 0.392 0.000 1.062 40 A CA -0.422 51.735 52.037 0.199 0.000 0.682 40 A CB 1.727 20.800 19.000 0.122 0.000 1.278 40 A HN 0.143 nan 8.150 nan 0.000 0.410 41 E N 0.784 121.234 120.200 0.416 0.000 2.321 41 E HA 0.532 4.882 4.350 -0.000 0.000 0.281 41 E C -2.199 174.593 176.600 0.319 0.000 0.910 41 E CA -0.466 56.144 56.400 0.350 0.000 0.770 41 E CB 1.513 31.382 29.700 0.282 0.000 1.225 41 E HN 0.688 nan 8.360 nan 0.000 0.417 42 F N 4.394 124.460 119.950 0.193 0.000 2.426 42 F HA 0.502 5.029 4.527 -0.000 0.000 0.348 42 F C -1.025 174.846 175.800 0.117 0.000 1.124 42 F CA -0.610 57.482 58.000 0.153 0.000 1.008 42 F CB 1.068 40.165 39.000 0.162 0.000 1.139 42 F HN 0.258 nan 8.300 nan 0.000 0.452 43 K N 5.518 125.353 120.400 -0.941 0.000 2.535 43 K HA 0.238 4.558 4.320 -0.000 0.000 0.253 43 K C 0.916 177.028 176.600 -0.813 0.000 0.953 43 K CA -0.775 55.114 56.287 -0.664 0.000 0.863 43 K CB 1.568 33.892 32.500 -0.294 0.000 1.111 43 K HN 0.733 nan 8.250 nan 0.000 0.431 44 R N 2.452 122.572 120.500 -0.635 0.000 2.335 44 R HA -0.229 4.111 4.340 -0.000 0.000 0.263 44 R C 0.212 176.483 176.300 -0.048 0.000 1.110 44 R CA 2.095 58.089 56.100 -0.178 0.000 0.973 44 R CB -0.108 30.196 30.300 0.006 0.000 0.915 44 R HN 0.459 nan 8.270 nan 0.000 0.466 45 K N 0.010 120.355 120.400 -0.093 0.000 2.592 45 K HA 0.367 4.687 4.320 -0.000 0.000 0.212 45 K C -0.633 175.937 176.600 -0.049 0.000 1.013 45 K CA -0.273 55.999 56.287 -0.025 0.000 1.034 45 K CB 0.451 32.945 32.500 -0.009 0.000 1.292 45 K HN 0.330 nan 8.250 nan 0.000 0.521 46 M N 1.561 121.143 119.600 -0.030 0.000 2.958 46 M HA 0.166 4.645 4.480 -0.000 0.000 0.265 46 M C -1.965 174.362 176.300 0.046 0.000 0.976 46 M CA -0.472 54.819 55.300 -0.015 0.000 0.792 46 M CB 2.005 34.565 32.600 -0.066 0.000 1.668 46 M HN 0.509 nan 8.290 nan 0.000 0.559 47 K N 1.873 122.312 120.400 0.066 0.000 2.205 47 K HA 0.727 5.047 4.320 -0.000 0.000 0.279 47 K C -2.874 173.797 176.600 0.117 0.000 1.027 47 K CA -1.437 54.911 56.287 0.102 0.000 0.932 47 K CB 0.482 33.029 32.500 0.078 0.000 1.032 47 K HN 0.183 nan 8.250 nan 0.000 0.466 48 P HA 0.058 nan 4.420 nan 0.000 0.274 48 P C -1.192 176.218 177.300 0.184 0.000 1.246 48 P CA -0.535 62.686 63.100 0.202 0.000 0.795 48 P CB 0.307 32.181 31.700 0.291 0.000 1.006 49 F N 2.132 122.137 119.950 0.092 0.000 2.411 49 F HA 0.426 4.953 4.527 -0.000 0.000 0.355 49 F C -1.313 174.554 175.800 0.111 0.000 1.117 49 F CA -0.489 57.559 58.000 0.080 0.000 1.139 49 F CB 0.277 39.309 39.000 0.054 0.000 1.120 49 F HN -0.042 nan 8.300 nan 0.000 0.493 50 L N 6.791 127.581 121.223 -0.721 0.000 2.362 50 L HA 0.310 4.650 4.340 -0.000 0.000 0.275 50 L C 0.939 177.331 176.870 -0.797 0.000 0.998 50 L CA -0.811 53.716 54.840 -0.522 0.000 0.820 50 L CB 1.512 43.488 42.059 -0.139 0.000 1.270 50 L HN 0.671 nan 8.230 nan 0.000 0.415 51 K N 2.070 122.171 120.400 -0.498 0.000 2.103 51 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 51 K C 0.664 177.264 176.600 -0.001 0.000 1.048 51 K CA 1.419 57.597 56.287 -0.182 0.000 0.930 51 K CB 0.359 32.898 32.500 0.067 0.000 0.716 51 K HN 0.810 nan 8.250 nan 0.000 0.444 52 S N -4.628 111.129 115.700 0.096 0.000 2.727 52 S HA 0.461 4.931 4.470 -0.000 0.000 0.278 52 S C 1.066 175.641 174.600 -0.041 0.000 1.186 52 S CA -0.526 57.686 58.200 0.019 0.000 0.836 52 S CB 0.743 63.959 63.200 0.026 0.000 1.186 52 S HN 0.056 nan 8.310 nan 0.000 0.499 53 G N 0.195 108.942 108.800 -0.088 0.000 2.559 53 G HA2 0.222 4.182 3.960 -0.000 0.000 0.216 53 G HA3 0.222 4.182 3.960 -0.000 0.000 0.216 53 G C 1.313 176.089 174.900 -0.207 0.000 1.126 53 G CA 0.774 45.807 45.100 -0.111 0.000 0.778 53 G HN 1.256 nan 8.290 nan 0.000 0.543 54 A N -0.241 122.342 122.820 -0.394 0.000 2.015 54 A HA 0.370 4.690 4.320 -0.000 0.000 0.219 54 A C 0.497 177.597 177.584 -0.806 0.000 1.163 54 A CA 0.453 52.074 52.037 -0.695 0.000 0.646 54 A CB -0.176 18.184 19.000 -1.066 0.000 0.806 54 A HN 0.220 nan 8.150 nan 0.000 0.448 55 F N -1.709 118.200 119.950 -0.069 0.000 2.556 55 F HA 0.718 5.245 4.527 -0.000 0.000 0.327 55 F C 0.171 175.919 175.800 -0.086 0.000 1.059 55 F CA -1.201 56.746 58.000 -0.088 0.000 0.953 55 F CB 1.447 40.395 39.000 -0.087 0.000 1.227 55 F HN 0.090 nan 8.300 nan 0.000 0.478 56 E N 1.097 121.351 120.200 0.090 0.000 2.352 56 E HA 0.391 4.741 4.350 -0.000 0.000 0.280 56 E C -2.058 174.551 176.600 0.015 0.000 0.930 56 E CA -0.629 55.791 56.400 0.034 0.000 0.765 56 E CB 2.599 32.295 29.700 -0.006 0.000 1.219 56 E HN 0.465 nan 8.360 nan 0.000 0.434 57 I N 4.660 125.255 120.570 0.043 0.000 2.339 57 I HA 0.266 4.436 4.170 -0.000 0.000 0.290 57 I C -0.761 175.358 176.117 0.002 0.000 0.994 57 I CA -0.641 60.691 61.300 0.054 0.000 1.191 57 I CB 1.069 39.179 38.000 0.183 0.000 1.343 57 I HN 0.556 nan 8.210 nan 0.000 0.458 58 L N 6.037 127.246 121.223 -0.024 0.000 2.439 58 L HA 0.398 4.738 4.340 -0.000 0.000 0.261 58 L C 1.696 178.495 176.870 -0.119 0.000 1.153 58 L CA 0.375 55.184 54.840 -0.050 0.000 0.808 58 L CB 0.876 42.919 42.059 -0.026 0.000 1.126 58 L HN 0.745 nan 8.230 nan 0.000 0.460 59 A N 2.567 125.319 122.820 -0.113 0.000 1.954 59 A HA -0.260 4.060 4.320 -0.000 0.000 0.222 59 A C 1.344 178.841 177.584 -0.145 0.000 1.199 59 A CA 2.363 54.312 52.037 -0.145 0.000 0.657 59 A CB -0.912 18.047 19.000 -0.068 0.000 0.823 59 A HN 0.908 nan 8.150 nan 0.000 0.463 60 N N -1.250 117.421 118.700 -0.048 0.000 2.276 60 N HA 0.287 5.027 4.740 -0.000 0.000 0.212 60 N C 0.899 176.484 175.510 0.125 0.000 1.127 60 N CA 1.016 54.090 53.050 0.040 0.000 0.834 60 N CB -0.340 38.192 38.487 0.074 0.000 1.014 60 N HN 1.014 nan 8.380 nan 0.000 0.491 61 G N 0.009 108.826 108.800 0.029 0.000 2.162 61 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.260 61 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.260 61 G C -0.653 174.440 174.900 0.321 0.000 0.976 61 G CA 0.237 45.428 45.100 0.152 0.000 0.655 61 G HN 0.473 nan 8.290 nan 0.000 0.533 62 D N -0.009 120.516 120.400 0.208 0.000 2.372 62 D HA 0.382 5.022 4.640 -0.000 0.000 0.243 62 D C 0.857 177.117 176.300 -0.065 0.000 1.121 62 D CA -0.290 53.815 54.000 0.174 0.000 0.898 62 D CB 1.031 41.872 40.800 0.069 0.000 1.202 62 D HN 0.207 nan 8.370 nan 0.000 0.428 63 L N 1.993 122.896 121.223 -0.533 0.000 2.331 63 L HA 0.178 4.518 4.340 -0.000 0.000 0.278 63 L C 0.255 176.883 176.870 -0.404 0.000 1.106 63 L CA -0.224 54.139 54.840 -0.796 0.000 0.824 63 L CB 0.624 41.709 42.059 -1.624 0.000 1.142 63 L HN 0.124 nan 8.230 nan 0.000 0.443 64 K N 7.088 127.361 120.400 -0.211 0.000 2.425 64 K HA 0.426 4.746 4.320 -0.000 0.000 0.259 64 K C -1.063 175.495 176.600 -0.071 0.000 0.978 64 K CA -0.511 55.701 56.287 -0.126 0.000 0.883 64 K CB 0.966 33.420 32.500 -0.077 0.000 1.110 64 K HN 0.566 nan 8.250 nan 0.000 0.436 65 I N 4.973 125.499 120.570 -0.072 0.000 2.359 65 I HA 0.163 4.333 4.170 -0.000 0.000 0.294 65 I C 1.266 177.329 176.117 -0.089 0.000 0.987 65 I CA -0.443 60.833 61.300 -0.040 0.000 1.225 65 I CB 1.691 39.698 38.000 0.012 0.000 1.366 65 I HN 0.537 nan 8.210 nan 0.000 0.466 66 K N 3.405 123.719 120.400 -0.142 0.000 2.076 66 K HA -0.042 4.278 4.320 -0.000 0.000 0.204 66 K C 0.439 176.987 176.600 -0.088 0.000 1.051 66 K CA 1.048 57.266 56.287 -0.114 0.000 0.949 66 K CB 0.030 32.447 32.500 -0.139 0.000 0.726 66 K HN 0.588 nan 8.250 nan 0.000 0.443 67 N N 0.349 118.991 118.700 -0.097 0.000 2.664 67 N HA 0.166 4.906 4.740 -0.000 0.000 0.268 67 N C -1.355 174.130 175.510 -0.042 0.000 1.222 67 N CA -0.245 52.768 53.050 -0.061 0.000 0.805 67 N CB 0.699 39.137 38.487 -0.081 0.000 1.399 67 N HN -0.108 nan 8.380 nan 0.000 0.547 68 L N 1.978 123.205 121.223 0.006 0.000 2.456 68 L HA 0.300 4.640 4.340 -0.000 0.000 0.272 68 L C 0.348 177.238 176.870 0.034 0.000 1.189 68 L CA 0.416 55.272 54.840 0.027 0.000 0.846 68 L CB 0.866 42.956 42.059 0.052 0.000 1.111 68 L HN 0.535 nan 8.230 nan 0.000 0.475 69 T N 1.653 116.232 114.554 0.042 0.000 2.906 69 T HA 0.321 4.671 4.350 -0.000 0.000 0.295 69 T C 0.781 175.516 174.700 0.060 0.000 1.075 69 T CA -0.820 61.305 62.100 0.042 0.000 1.005 69 T CB 2.059 70.944 68.868 0.030 0.000 1.136 69 T HN 0.428 nan 8.240 nan 0.000 0.498 70 R N 1.016 121.548 120.500 0.053 0.000 2.285 70 R HA -0.013 4.327 4.340 -0.000 0.000 0.213 70 R C 0.319 176.655 176.300 0.060 0.000 1.068 70 R CA 0.878 57.011 56.100 0.055 0.000 1.004 70 R CB -0.181 30.146 30.300 0.045 0.000 0.873 70 R HN 0.546 nan 8.270 nan 0.000 0.467 71 D N 0.047 120.486 120.400 0.065 0.000 2.340 71 D HA -0.020 4.620 4.640 -0.000 0.000 0.220 71 D C 0.424 176.787 176.300 0.105 0.000 1.039 71 D CA 0.451 54.493 54.000 0.070 0.000 0.866 71 D CB 0.219 41.059 40.800 0.067 0.000 0.913 71 D HN 0.082 nan 8.370 nan 0.000 0.523 72 D N -0.003 120.479 120.400 0.138 0.000 2.349 72 D HA 0.006 4.646 4.640 -0.000 0.000 0.214 72 D C 0.758 177.215 176.300 0.262 0.000 1.063 72 D CA 0.170 54.311 54.000 0.234 0.000 0.847 72 D CB 0.538 41.483 40.800 0.242 0.000 0.933 72 D HN 0.098 nan 8.370 nan 0.000 0.513 73 S N -0.436 115.359 115.700 0.157 0.000 2.669 73 S HA 0.713 5.183 4.470 -0.000 0.000 0.270 73 S C 0.707 175.381 174.600 0.123 0.000 1.225 73 S CA 0.043 58.329 58.200 0.142 0.000 0.991 73 S CB 2.306 65.547 63.200 0.069 0.000 0.987 73 S HN 0.282 nan 8.310 nan 0.000 0.552 74 G N -0.167 108.697 108.800 0.108 0.000 2.331 74 G HA2 0.202 4.162 3.960 -0.000 0.000 0.402 74 G HA3 0.202 4.162 3.960 -0.000 0.000 0.402 74 G C -0.883 174.078 174.900 0.100 0.000 1.275 74 G CA -0.601 44.526 45.100 0.044 0.000 1.003 74 G HN 0.955 nan 8.290 nan 0.000 0.500 75 T N 1.393 115.960 114.554 0.022 0.000 2.729 75 T HA 0.548 4.898 4.350 -0.000 0.000 0.296 75 T C -0.482 174.237 174.700 0.031 0.000 0.928 75 T CA 0.335 62.470 62.100 0.058 0.000 1.045 75 T CB 0.423 69.297 68.868 0.010 0.000 0.902 75 T HN 0.400 nan 8.240 nan 0.000 0.500 76 Y N 2.424 122.752 120.300 0.046 0.000 2.354 76 Y HA 0.397 4.947 4.550 -0.000 0.000 0.322 76 Y C 1.101 177.061 175.900 0.100 0.000 1.253 76 Y CA -0.716 57.452 58.100 0.112 0.000 1.272 76 Y CB 1.073 39.649 38.460 0.195 0.000 1.255 76 Y HN 0.500 nan 8.280 nan 0.000 0.500 77 N N 0.695 119.521 118.700 0.211 0.000 2.295 77 N HA 0.520 5.260 4.740 -0.000 0.000 0.293 77 N C -1.947 173.486 175.510 -0.130 0.000 1.040 77 N CA -0.379 52.686 53.050 0.025 0.000 0.840 77 N CB 2.436 40.905 38.487 -0.030 0.000 1.468 77 N HN 0.329 nan 8.380 nan 0.000 0.478 78 V N 0.173 119.858 119.914 -0.380 0.000 2.555 78 V HA 0.705 4.825 4.120 -0.000 0.000 0.302 78 V C 0.026 175.828 176.094 -0.487 0.000 1.038 78 V CA -0.741 61.109 62.300 -0.751 0.000 0.887 78 V CB 1.338 32.478 31.823 -1.139 0.000 0.991 78 V HN 0.734 nan 8.190 nan 0.000 0.434 79 T N 0.925 115.208 114.554 -0.451 0.000 2.928 79 T HA 0.705 5.055 4.350 -0.000 0.000 0.296 79 T C -0.891 173.570 174.700 -0.398 0.000 1.000 79 T CA -0.717 61.139 62.100 -0.405 0.000 0.989 79 T CB 1.678 70.357 68.868 -0.315 0.000 1.005 79 T HN 0.880 nan 8.240 nan 0.000 0.442 80 V N 4.013 123.647 119.914 -0.466 0.000 2.588 80 V HA 0.732 4.852 4.120 -0.000 0.000 0.304 80 V C -2.016 173.906 176.094 -0.287 0.000 1.042 80 V CA -0.855 61.271 62.300 -0.289 0.000 0.877 80 V CB 1.363 32.948 31.823 -0.396 0.000 0.996 80 V HN 0.922 nan 8.190 nan 0.000 0.425 81 Y N 3.953 124.234 120.300 -0.032 0.000 2.393 81 Y HA 0.637 5.187 4.550 -0.000 0.000 0.341 81 Y C 0.857 176.774 175.900 0.030 0.000 0.988 81 Y CA -0.499 57.598 58.100 -0.006 0.000 1.078 81 Y CB 2.151 40.599 38.460 -0.019 0.000 1.203 81 Y HN 0.798 nan 8.280 nan 0.000 0.453 82 S N -0.730 115.093 115.700 0.206 0.000 2.641 82 S HA 0.085 4.555 4.470 -0.000 0.000 0.261 82 S C 1.148 175.813 174.600 0.108 0.000 1.257 82 S CA -0.042 58.241 58.200 0.139 0.000 0.983 82 S CB 0.641 63.903 63.200 0.103 0.000 0.990 82 S HN 0.769 nan 8.310 nan 0.000 0.572 83 T N -0.002 114.596 114.554 0.075 0.000 2.821 83 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 83 T C 1.036 175.752 174.700 0.028 0.000 1.046 83 T CA 1.040 63.166 62.100 0.044 0.000 1.139 83 T CB -0.962 67.930 68.868 0.039 0.000 0.871 83 T HN 0.787 nan 8.240 nan 0.000 0.454 84 N N 2.367 121.089 118.700 0.036 0.000 2.906 84 N HA 0.148 4.888 4.740 -0.000 0.000 0.282 84 N C 1.204 176.735 175.510 0.035 0.000 1.293 84 N CA 0.390 53.456 53.050 0.028 0.000 1.059 84 N CB -1.010 37.495 38.487 0.029 0.000 1.388 84 N HN 0.564 nan 8.380 nan 0.000 0.533 85 G N 0.514 109.329 108.800 0.026 0.000 2.485 85 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.315 85 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.315 85 G C -0.111 174.868 174.900 0.131 0.000 0.914 85 G CA 0.994 46.108 45.100 0.025 0.000 0.889 85 G HN 0.531 nan 8.290 nan 0.000 0.512 86 T N -0.578 114.074 114.554 0.163 0.000 2.837 86 T HA 0.455 4.805 4.350 -0.000 0.000 0.285 86 T C 0.589 175.407 174.700 0.197 0.000 0.984 86 T CA -0.765 61.433 62.100 0.164 0.000 1.049 86 T CB 1.903 70.820 68.868 0.082 0.000 0.947 86 T HN 0.372 nan 8.240 nan 0.000 0.472 87 R N 3.243 123.792 120.500 0.082 0.000 2.288 87 R HA 0.106 4.446 4.340 -0.000 0.000 0.330 87 R C 0.752 176.950 176.300 -0.170 0.000 1.069 87 R CA -0.461 55.459 56.100 -0.299 0.000 0.941 87 R CB 0.019 30.095 30.300 -0.374 0.000 0.998 87 R HN 0.528 nan 8.270 nan 0.000 0.452 88 I N 4.517 124.990 120.570 -0.162 0.000 2.233 88 I HA -0.050 4.120 4.170 -0.000 0.000 0.243 88 I C 1.095 177.153 176.117 -0.098 0.000 1.093 88 I CA 1.089 62.350 61.300 -0.066 0.000 1.380 88 I CB -0.960 37.052 38.000 0.021 0.000 1.067 88 I HN 0.561 nan 8.210 nan 0.000 0.413 89 L N -0.024 121.080 121.223 -0.198 0.000 2.506 89 L HA 0.457 4.797 4.340 -0.000 0.000 0.257 89 L C -1.197 175.505 176.870 -0.280 0.000 0.964 89 L CA -0.497 54.224 54.840 -0.199 0.000 0.836 89 L CB 2.719 44.671 42.059 -0.179 0.000 1.384 89 L HN 0.142 nan 8.230 nan 0.000 0.410 90 N N 3.393 121.964 118.700 -0.214 0.000 2.581 90 N HA 0.381 5.121 4.740 -0.000 0.000 0.279 90 N C -1.648 173.765 175.510 -0.161 0.000 1.124 90 N CA -0.669 52.254 53.050 -0.211 0.000 0.833 90 N CB 1.066 39.451 38.487 -0.169 0.000 1.338 90 N HN 0.481 nan 8.380 nan 0.000 0.533 91 K N 1.327 121.617 120.400 -0.183 0.000 2.395 91 K HA 0.687 5.007 4.320 -0.000 0.000 0.247 91 K C -1.116 175.425 176.600 -0.098 0.000 0.973 91 K CA -0.757 55.458 56.287 -0.121 0.000 0.828 91 K CB 2.162 34.593 32.500 -0.115 0.000 1.272 91 K HN 0.461 nan 8.250 nan 0.000 0.439 92 A N 2.011 124.809 122.820 -0.036 0.000 2.355 92 A HA 0.809 5.129 4.320 -0.000 0.000 0.317 92 A C -1.043 176.569 177.584 0.046 0.000 1.094 92 A CA -0.692 51.351 52.037 0.011 0.000 0.764 92 A CB 0.751 19.751 19.000 -0.000 0.000 1.230 92 A HN 0.546 nan 8.150 nan 0.000 0.448 93 L N 1.232 122.515 121.223 0.101 0.000 2.409 93 L HA 0.487 4.827 4.340 -0.000 0.000 0.262 93 L C -1.068 175.851 176.870 0.082 0.000 0.992 93 L CA -0.833 54.056 54.840 0.083 0.000 0.817 93 L CB 2.462 44.587 42.059 0.109 0.000 1.350 93 L HN 0.604 nan 8.230 nan 0.000 0.411 94 D N 2.779 123.180 120.400 0.001 0.000 2.392 94 D HA 0.331 4.971 4.640 -0.000 0.000 0.228 94 D C -0.885 175.343 176.300 -0.119 0.000 1.074 94 D CA -0.177 53.800 54.000 -0.039 0.000 0.838 94 D CB 1.995 42.737 40.800 -0.095 0.000 1.067 94 D HN 0.291 nan 8.370 nan 0.000 0.511 95 L N 4.246 125.444 121.223 -0.043 0.000 2.260 95 L HA 0.348 4.688 4.340 -0.000 0.000 0.289 95 L C -0.006 176.768 176.870 -0.160 0.000 1.057 95 L CA -0.369 54.403 54.840 -0.114 0.000 0.811 95 L CB 0.349 42.396 42.059 -0.021 0.000 1.184 95 L HN 0.159 nan 8.230 nan 0.000 0.429 96 R N 5.270 125.566 120.500 -0.340 0.000 2.494 96 R HA 0.547 4.887 4.340 -0.000 0.000 0.305 96 R C -0.872 175.390 176.300 -0.063 0.000 0.959 96 R CA -0.816 55.104 56.100 -0.299 0.000 0.864 96 R CB 2.273 32.108 30.300 -0.775 0.000 1.159 96 R HN 0.524 nan 8.270 nan 0.000 0.446 97 I N 0.269 120.877 120.570 0.064 0.000 2.603 97 I HA 0.556 4.726 4.170 -0.000 0.000 0.300 97 I C -1.161 175.056 176.117 0.167 0.000 1.017 97 I CA -0.559 60.814 61.300 0.122 0.000 1.098 97 I CB 1.433 39.480 38.000 0.079 0.000 1.279 97 I HN 0.472 nan 8.210 nan 0.000 0.437 98 L N 3.905 125.225 121.223 0.162 0.000 2.283 98 L HA 0.634 4.974 4.340 -0.000 0.000 0.259 98 L C -0.298 176.607 176.870 0.060 0.000 1.027 98 L CA -0.882 54.031 54.840 0.122 0.000 0.828 98 L CB 2.030 44.158 42.059 0.114 0.000 1.380 98 L HN 0.637 nan 8.230 nan 0.000 0.425 99 E N 0.987 121.210 120.200 0.039 0.000 2.204 99 E HA 0.457 4.806 4.350 -0.000 0.000 0.276 99 E C -0.981 175.616 176.600 -0.004 0.000 0.974 99 E CA -0.630 55.782 56.400 0.021 0.000 0.815 99 E CB 1.971 31.689 29.700 0.030 0.000 1.119 99 E HN 0.383 nan 8.360 nan 0.000 0.393 100 M N 1.699 121.286 119.600 -0.022 0.000 2.243 100 M HA 0.143 4.623 4.480 -0.000 0.000 0.341 100 M C 0.093 176.389 176.300 -0.007 0.000 1.130 100 M CA -0.375 54.902 55.300 -0.037 0.000 1.162 100 M CB 0.760 33.323 32.600 -0.061 0.000 1.497 100 M HN 0.237 nan 8.290 nan 0.000 0.456 101 V N 2.382 122.290 119.914 -0.011 0.000 2.924 101 V HA 0.133 4.252 4.120 -0.000 0.000 0.305 101 V C 0.538 176.639 176.094 0.012 0.000 1.073 101 V CA 0.054 62.354 62.300 0.001 0.000 1.098 101 V CB 1.641 33.460 31.823 -0.007 0.000 1.000 101 V HN 1.093 nan 8.190 nan 0.000 0.484 102 S N 4.527 120.238 115.700 0.019 0.000 2.758 102 S HA 0.515 4.985 4.470 -0.000 0.000 0.292 102 S C -0.305 174.311 174.600 0.026 0.000 1.131 102 S CA -0.762 57.453 58.200 0.024 0.000 0.997 102 S CB 1.056 64.272 63.200 0.027 0.000 1.111 102 S HN 0.659 nan 8.310 nan 0.000 0.552 103 K N 1.243 121.660 120.400 0.030 0.000 2.298 103 K HA 0.349 4.669 4.320 -0.000 0.000 0.280 103 K C -2.584 174.040 176.600 0.039 0.000 1.032 103 K CA -1.744 54.563 56.287 0.034 0.000 0.958 103 K CB 0.019 32.539 32.500 0.034 0.000 0.978 103 K HN 0.341 nan 8.250 nan 0.000 0.472 104 P HA 0.039 nan 4.420 nan 0.000 0.272 104 P C -0.848 176.487 177.300 0.058 0.000 1.223 104 P CA 0.114 63.241 63.100 0.045 0.000 0.784 104 P CB 0.594 32.318 31.700 0.039 0.000 0.923 105 M N 1.917 121.559 119.600 0.071 0.000 2.336 105 M HA 0.423 4.903 4.480 -0.000 0.000 0.342 105 M C -0.354 175.992 176.300 0.077 0.000 1.128 105 M CA -0.131 55.234 55.300 0.108 0.000 1.016 105 M CB 1.108 33.817 32.600 0.182 0.000 1.665 105 M HN 0.155 nan 8.290 nan 0.000 0.445 106 I N 3.858 124.484 120.570 0.093 0.000 2.436 106 I HA 0.495 4.665 4.170 -0.000 0.000 0.289 106 I C -1.241 174.937 176.117 0.102 0.000 1.010 106 I CA -0.831 60.486 61.300 0.029 0.000 1.098 106 I CB 1.233 39.287 38.000 0.091 0.000 1.266 106 I HN 0.650 nan 8.210 nan 0.000 0.434 107 Y N 4.616 124.944 120.300 0.046 0.000 2.644 107 Y HA 0.814 5.364 4.550 -0.000 0.000 0.338 107 Y C -1.587 174.316 175.900 0.004 0.000 1.119 107 Y CA -1.451 56.572 58.100 -0.128 0.000 1.060 107 Y CB 1.362 39.711 38.460 -0.185 0.000 1.294 107 Y HN 0.502 nan 8.280 nan 0.000 0.472 108 W N -0.321 121.111 121.300 0.220 0.000 3.075 108 W HA 0.674 5.334 4.660 -0.000 0.000 0.334 108 W C -1.506 175.149 176.519 0.225 0.000 1.243 108 W CA -0.765 56.704 57.345 0.208 0.000 1.170 108 W CB 1.911 31.516 29.460 0.241 0.000 1.452 108 W HN 0.576 nan 8.180 nan 0.000 0.572 109 E N 0.806 121.272 120.200 0.442 0.000 2.279 109 E HA 0.314 4.664 4.350 -0.000 0.000 0.252 109 E C 0.517 177.286 176.600 0.282 0.000 0.894 109 E CA -0.336 56.227 56.400 0.271 0.000 0.785 109 E CB 1.692 31.458 29.700 0.111 0.000 1.237 109 E HN 0.516 nan 8.360 nan 0.000 0.418 110 c N 1.669 120.524 118.600 0.425 0.000 2.398 110 c HA -0.166 4.404 4.570 -0.000 0.000 0.276 110 c C 2.472 176.634 174.090 0.120 0.000 1.222 110 c CA 1.231 57.777 56.329 0.361 0.000 1.746 110 c CB -0.777 41.956 42.510 0.372 0.000 2.039 110 c HN 0.691 nan 8.230 nan 0.000 0.470 111 S N 2.882 118.626 115.700 0.073 0.000 2.359 111 S HA -0.209 4.261 4.470 -0.000 0.000 0.223 111 S C 1.371 175.933 174.600 -0.064 0.000 1.039 111 S CA 2.005 60.211 58.200 0.010 0.000 1.042 111 S CB -0.666 62.540 63.200 0.011 0.000 0.915 111 S HN 0.866 nan 8.310 nan 0.000 0.439 112 N N 1.627 120.264 118.700 -0.105 0.000 2.322 112 N HA 0.369 5.109 4.740 -0.000 0.000 0.194 112 N C 0.446 175.732 175.510 -0.373 0.000 1.126 112 N CA 0.590 53.530 53.050 -0.182 0.000 0.845 112 N CB -0.535 37.869 38.487 -0.139 0.000 0.976 112 N HN 0.450 nan 8.380 nan 0.000 0.475 113 A N -0.863 121.641 122.820 -0.527 0.000 2.560 113 A HA -0.160 4.159 4.320 -0.000 0.000 0.299 113 A C -0.165 176.509 177.584 -1.517 0.000 1.484 113 A CA 1.074 52.286 52.037 -1.375 0.000 0.749 113 A CB -2.510 15.763 19.000 -1.212 0.000 1.072 113 A HN 0.394 nan 8.150 nan 0.000 0.426 114 T N -0.009 114.074 114.554 -0.785 0.000 2.841 114 T HA 0.638 4.988 4.350 -0.000 0.000 0.283 114 T C -0.226 174.498 174.700 0.040 0.000 1.000 114 T CA -0.158 61.735 62.100 -0.345 0.000 0.977 114 T CB 1.819 70.572 68.868 -0.191 0.000 0.979 114 T HN 0.995 nan 8.240 nan 0.000 0.446 115 L N 2.479 123.788 121.223 0.144 0.000 2.334 115 L HA 0.798 5.138 4.340 -0.000 0.000 0.276 115 L C -0.698 176.153 176.870 -0.031 0.000 1.014 115 L CA -0.150 54.789 54.840 0.165 0.000 0.815 115 L CB 1.809 43.897 42.059 0.049 0.000 1.268 115 L HN 0.606 nan 8.230 nan 0.000 0.428 116 T N 3.269 117.694 114.554 -0.216 0.000 2.861 116 T HA 0.386 4.736 4.350 -0.000 0.000 0.287 116 T C -1.352 173.075 174.700 -0.455 0.000 1.003 116 T CA -0.386 61.493 62.100 -0.368 0.000 0.977 116 T CB 1.351 69.875 68.868 -0.575 0.000 0.996 116 T HN 0.712 nan 8.240 nan 0.000 0.448 117 c N 3.144 121.590 118.600 -0.255 0.000 2.507 117 c HA 0.829 5.399 4.570 -0.000 0.000 0.319 117 c C -0.668 173.357 174.090 -0.108 0.000 1.208 117 c CA -0.238 55.994 56.329 -0.163 0.000 1.619 117 c CB 0.522 42.985 42.510 -0.078 0.000 2.230 117 c HN 1.057 nan 8.230 nan 0.000 0.492 118 E N 2.735 122.910 120.200 -0.041 0.000 2.366 118 E HA 0.692 5.042 4.350 -0.000 0.000 0.278 118 E C -2.013 174.614 176.600 0.044 0.000 0.923 118 E CA -0.491 55.925 56.400 0.026 0.000 0.761 118 E CB 2.381 32.146 29.700 0.109 0.000 1.231 118 E HN 0.624 nan 8.360 nan 0.000 0.443 119 V N 4.493 124.430 119.914 0.040 0.000 2.925 119 V HA 0.293 4.413 4.120 -0.000 0.000 0.311 119 V C -0.571 175.545 176.094 0.036 0.000 1.104 119 V CA -0.457 61.865 62.300 0.037 0.000 0.954 119 V CB 1.824 33.662 31.823 0.025 0.000 1.022 119 V HN 0.792 nan 8.190 nan 0.000 0.427 120 L N 3.095 124.339 121.223 0.034 0.000 2.269 120 L HA 0.451 4.791 4.340 -0.000 0.000 0.200 120 L C 0.987 177.872 176.870 0.025 0.000 1.069 120 L CA 1.119 55.977 54.840 0.030 0.000 0.804 120 L CB -0.280 41.796 42.059 0.028 0.000 0.987 120 L HN 0.715 nan 8.230 nan 0.000 0.468 121 E N -1.251 118.963 120.200 0.024 0.000 2.283 121 E HA 0.551 4.901 4.350 -0.000 0.000 0.267 121 E C -0.080 176.530 176.600 0.017 0.000 1.045 121 E CA 0.299 56.712 56.400 0.022 0.000 0.884 121 E CB 1.185 30.899 29.700 0.024 0.000 1.106 121 E HN 0.245 nan 8.360 nan 0.000 0.408 122 G N 0.509 109.319 108.800 0.017 0.000 2.381 122 G HA2 0.111 4.071 3.960 -0.000 0.000 0.672 122 G HA3 0.111 4.071 3.960 -0.000 0.000 0.672 122 G C -0.893 174.015 174.900 0.013 0.000 1.324 122 G CA -0.551 44.555 45.100 0.010 0.000 0.975 122 G HN 0.567 nan 8.290 nan 0.000 0.593 123 T N -0.243 114.317 114.554 0.009 0.000 2.912 123 T HA 0.549 4.899 4.350 -0.000 0.000 0.299 123 T C -0.043 174.658 174.700 0.000 0.000 1.052 123 T CA 1.139 63.248 62.100 0.016 0.000 0.996 123 T CB 1.665 70.554 68.868 0.034 0.000 1.070 123 T HN 1.826 nan 8.240 nan 0.000 0.465 124 D N 1.683 122.083 120.400 0.000 0.000 2.689 124 D HA -0.148 4.492 4.640 -0.000 0.000 0.237 124 D C -0.369 175.904 176.300 -0.045 0.000 1.148 124 D CA 0.443 54.429 54.000 -0.023 0.000 0.656 124 D CB -0.989 39.789 40.800 -0.037 0.000 1.050 124 D HN 0.229 nan 8.370 nan 0.000 0.426 125 V N 1.004 120.903 119.914 -0.025 0.000 2.546 125 V HA 0.351 4.470 4.120 -0.000 0.000 0.284 125 V C 0.755 176.834 176.094 -0.025 0.000 1.050 125 V CA -0.067 62.218 62.300 -0.025 0.000 0.981 125 V CB 1.671 33.488 31.823 -0.010 0.000 0.990 125 V HN 0.293 nan 8.190 nan 0.000 0.474 126 E N 3.219 123.403 120.200 -0.027 0.000 2.212 126 E HA 0.555 4.905 4.350 -0.000 0.000 0.268 126 E C -1.813 174.779 176.600 -0.013 0.000 0.902 126 E CA -0.864 55.523 56.400 -0.021 0.000 0.779 126 E CB 1.905 31.590 29.700 -0.025 0.000 1.172 126 E HN 0.447 nan 8.360 nan 0.000 0.409 127 L N 4.133 125.346 121.223 -0.017 0.000 2.313 127 L HA 0.428 4.768 4.340 -0.000 0.000 0.283 127 L C -0.988 175.852 176.870 -0.050 0.000 1.013 127 L CA -0.441 54.386 54.840 -0.022 0.000 0.816 127 L CB 1.311 43.356 42.059 -0.023 0.000 1.236 127 L HN 0.420 nan 8.230 nan 0.000 0.419 128 K N 5.916 126.277 120.400 -0.066 0.000 2.323 128 K HA 0.506 4.826 4.320 -0.000 0.000 0.259 128 K C -1.288 175.117 176.600 -0.324 0.000 0.947 128 K CA -0.591 55.583 56.287 -0.189 0.000 0.819 128 K CB 2.506 34.938 32.500 -0.113 0.000 1.109 128 K HN 0.508 nan 8.250 nan 0.000 0.429 129 L N 3.765 124.679 121.223 -0.515 0.000 2.329 129 L HA 0.501 4.841 4.340 -0.000 0.000 0.279 129 L C -1.301 175.210 176.870 -0.598 0.000 1.014 129 L CA -0.917 53.680 54.840 -0.406 0.000 0.814 129 L CB 0.942 42.812 42.059 -0.313 0.000 1.257 129 L HN 0.564 nan 8.230 nan 0.000 0.424 130 Y N 1.744 121.990 120.300 -0.089 0.000 2.512 130 Y HA 0.441 4.991 4.550 -0.000 0.000 0.348 130 Y C -0.349 175.494 175.900 -0.095 0.000 0.990 130 Y CA -0.781 57.262 58.100 -0.095 0.000 1.033 130 Y CB 1.948 40.386 38.460 -0.037 0.000 1.259 130 Y HN 0.420 nan 8.280 nan 0.000 0.461 131 Q N 1.519 121.298 119.800 -0.034 0.000 2.309 131 Q HA 0.521 4.861 4.340 -0.000 0.000 0.270 131 Q C 0.517 176.407 176.000 -0.184 0.000 1.023 131 Q CA 0.209 55.835 55.803 -0.294 0.000 0.758 131 Q CB 1.510 29.938 28.738 -0.517 0.000 1.247 131 Q HN 0.974 nan 8.270 nan 0.000 0.455 132 G N 4.182 112.875 108.800 -0.179 0.000 2.677 132 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.321 132 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.321 132 G C 0.382 175.241 174.900 -0.069 0.000 1.181 132 G CA 0.914 45.941 45.100 -0.121 0.000 0.965 132 G HN 0.594 nan 8.290 nan 0.000 0.548 133 K N 1.750 122.125 120.400 -0.042 0.000 2.469 133 K HA 0.406 4.726 4.320 -0.000 0.000 0.204 133 K C 0.253 176.879 176.600 0.043 0.000 1.047 133 K CA 0.420 56.696 56.287 -0.018 0.000 1.072 133 K CB 0.314 32.795 32.500 -0.031 0.000 0.863 133 K HN 0.554 nan 8.250 nan 0.000 0.530 134 E N 0.617 120.852 120.200 0.059 0.000 2.179 134 E HA 0.085 4.435 4.350 -0.000 0.000 0.275 134 E C -1.135 175.572 176.600 0.179 0.000 0.945 134 E CA -0.835 55.623 56.400 0.096 0.000 0.792 134 E CB 0.878 30.602 29.700 0.040 0.000 1.125 134 E HN 0.261 nan 8.360 nan 0.000 0.397 135 H N 4.576 123.712 119.070 0.111 0.000 2.668 135 H HA 0.068 4.624 4.556 -0.000 0.000 0.303 135 H C -0.024 175.236 175.328 -0.112 0.000 1.074 135 H CA -0.312 55.748 56.048 0.021 0.000 1.406 135 H CB 0.863 30.642 29.762 0.029 0.000 1.442 135 H HN 0.407 nan 8.280 nan 0.000 0.482 136 L N 4.510 125.354 121.223 -0.631 0.000 2.121 136 L HA 0.256 4.596 4.340 -0.000 0.000 0.200 136 L C 1.100 177.559 176.870 -0.686 0.000 1.077 136 L CA 1.155 55.641 54.840 -0.591 0.000 0.766 136 L CB -0.316 41.280 42.059 -0.771 0.000 0.931 136 L HN 0.663 nan 8.230 nan 0.000 0.452 137 R N -1.780 118.184 120.500 -0.893 0.000 2.663 137 R HA 0.509 4.849 4.340 -0.000 0.000 0.267 137 R C -1.517 174.557 176.300 -0.376 0.000 1.038 137 R CA -0.288 55.530 56.100 -0.470 0.000 0.886 137 R CB 1.697 31.852 30.300 -0.242 0.000 1.249 137 R HN -0.001 nan 8.270 nan 0.000 0.463 138 S N 2.494 118.143 115.700 -0.086 0.000 2.548 138 S HA 0.701 5.171 4.470 -0.000 0.000 0.286 138 S C -1.432 173.161 174.600 -0.012 0.000 1.098 138 S CA -0.697 57.493 58.200 -0.016 0.000 0.930 138 S CB 1.682 64.939 63.200 0.095 0.000 1.070 138 S HN 0.418 nan 8.310 nan 0.000 0.480 139 L N 1.623 122.835 121.223 -0.018 0.000 2.545 139 L HA 0.477 4.817 4.340 -0.000 0.000 0.258 139 L C -0.609 176.255 176.870 -0.010 0.000 0.942 139 L CA -0.522 54.312 54.840 -0.010 0.000 0.855 139 L CB 2.248 44.300 42.059 -0.011 0.000 1.374 139 L HN 0.573 nan 8.230 nan 0.000 0.411 140 R N 2.915 123.411 120.500 -0.007 0.000 4.138 140 R HA 0.256 4.596 4.340 -0.000 0.000 0.206 140 R C -0.902 175.396 176.300 -0.004 0.000 1.667 140 R CA -0.235 55.860 56.100 -0.008 0.000 1.481 140 R CB 0.214 30.509 30.300 -0.008 0.000 1.388 140 R HN 0.401 nan 8.270 nan 0.000 0.776 141 Q N -0.000 119.798 119.800 -0.004 0.000 2.416 141 Q HA 0.214 4.554 4.340 -0.000 0.000 0.281 141 Q C -0.079 175.922 176.000 0.001 0.000 1.067 141 Q CA -0.671 55.132 55.803 0.001 0.000 0.809 141 Q CB 2.196 30.935 28.738 0.001 0.000 1.418 141 Q HN 0.123 nan 8.270 nan 0.000 0.411 142 K N 0.134 120.538 120.400 0.007 0.000 2.444 142 K HA 0.161 4.481 4.320 -0.000 0.000 0.193 142 K C -0.263 176.345 176.600 0.013 0.000 1.024 142 K CA 0.576 56.869 56.287 0.011 0.000 1.077 142 K CB 0.554 33.064 32.500 0.016 0.000 0.833 142 K HN 0.394 nan 8.250 nan 0.000 0.517 143 T N 0.694 115.253 114.554 0.008 0.000 2.952 143 T HA 0.431 4.781 4.350 -0.000 0.000 0.305 143 T C -1.237 173.458 174.700 -0.008 0.000 1.064 143 T CA -0.675 61.428 62.100 0.006 0.000 1.008 143 T CB 2.044 70.926 68.868 0.024 0.000 1.078 143 T HN 0.019 nan 8.240 nan 0.000 0.459 144 M N 2.133 121.716 119.600 -0.027 0.000 2.371 144 M HA 0.634 5.114 4.480 -0.000 0.000 0.287 144 M C -1.689 174.592 176.300 -0.032 0.000 1.149 144 M CA -0.331 54.955 55.300 -0.024 0.000 0.929 144 M CB 1.875 34.456 32.600 -0.031 0.000 1.683 144 M HN 0.580 nan 8.290 nan 0.000 0.470 145 S N 2.884 118.581 115.700 -0.004 0.000 2.526 145 S HA 0.699 5.169 4.470 -0.000 0.000 0.293 145 S C -1.962 172.682 174.600 0.073 0.000 1.092 145 S CA -0.490 57.712 58.200 0.002 0.000 0.980 145 S CB 1.720 64.909 63.200 -0.019 0.000 1.048 145 S HN 0.626 nan 8.310 nan 0.000 0.483 146 Y N 1.965 122.229 120.300 -0.061 0.000 2.492 146 Y HA 0.473 5.022 4.550 -0.000 0.000 0.346 146 Y C -0.720 175.160 175.900 -0.032 0.000 0.997 146 Y CA -0.681 57.399 58.100 -0.034 0.000 1.025 146 Y CB 1.475 39.927 38.460 -0.013 0.000 1.263 146 Y HN 0.623 nan 8.280 nan 0.000 0.454 147 Q N 6.703 126.124 119.800 -0.632 0.000 2.360 147 Q HA 0.298 4.637 4.340 -0.000 0.000 0.254 147 Q C -1.185 174.411 176.000 -0.674 0.000 0.975 147 Q CA -0.829 54.624 55.803 -0.583 0.000 0.912 147 Q CB 0.585 29.054 28.738 -0.448 0.000 1.212 147 Q HN 0.645 nan 8.270 nan 0.000 0.452 148 W N 3.295 124.409 121.300 -0.311 0.000 2.093 148 W HA 0.350 5.010 4.660 -0.000 0.000 0.352 148 W C 0.421 176.925 176.519 -0.025 0.000 1.294 148 W CA 0.398 57.715 57.345 -0.046 0.000 1.290 148 W CB 0.201 29.790 29.460 0.215 0.000 1.149 148 W HN 0.581 nan 8.180 nan 0.000 0.606 149 T N -2.621 112.191 114.554 0.429 0.000 2.964 149 T HA 0.213 4.563 4.350 -0.000 0.000 0.250 149 T C -0.101 174.762 174.700 0.271 0.000 0.982 149 T CA 0.332 62.587 62.100 0.258 0.000 0.959 149 T CB -0.466 68.500 68.868 0.163 0.000 1.141 149 T HN 0.686 nan 8.240 nan 0.000 0.494 150 N N -0.084 118.774 118.700 0.264 0.000 2.610 150 N HA 0.508 5.248 4.740 -0.000 0.000 0.264 150 N C -0.939 174.571 175.510 0.001 0.000 1.348 150 N CA -1.150 51.970 53.050 0.117 0.000 0.819 150 N CB 1.062 39.578 38.487 0.050 0.000 1.521 150 N HN 0.016 nan 8.380 nan 0.000 0.497 151 L N 0.621 121.783 121.223 -0.101 0.000 3.288 151 L HA 0.387 4.727 4.340 -0.000 0.000 0.293 151 L C 1.086 177.835 176.870 -0.200 0.000 1.294 151 L CA -0.301 54.403 54.840 -0.227 0.000 1.006 151 L CB 0.075 41.955 42.059 -0.300 0.000 1.407 151 L HN 0.578 nan 8.230 nan 0.000 0.592 152 R N 0.770 121.173 120.500 -0.162 0.000 2.280 152 R HA 0.186 4.526 4.340 -0.000 0.000 0.207 152 R C 0.670 176.869 176.300 -0.169 0.000 1.043 152 R CA 0.595 56.613 56.100 -0.136 0.000 1.006 152 R CB 0.171 30.413 30.300 -0.096 0.000 0.885 152 R HN 0.312 nan 8.270 nan 0.000 0.467 153 A N 0.870 123.537 122.820 -0.255 0.000 2.556 153 A HA 0.549 4.869 4.320 -0.000 0.000 0.294 153 A C -2.689 174.666 177.584 -0.381 0.000 1.091 153 A CA -1.896 49.982 52.037 -0.265 0.000 0.704 153 A CB 1.342 20.194 19.000 -0.247 0.000 1.300 153 A HN -0.179 nan 8.150 nan 0.000 0.406 154 P HA 0.276 nan 4.420 nan 0.000 0.269 154 P C -0.973 176.130 177.300 -0.328 0.000 1.211 154 P CA 0.541 63.523 63.100 -0.197 0.000 0.781 154 P CB 0.117 31.768 31.700 -0.081 0.000 0.877 155 F N 1.070 120.981 119.950 -0.065 0.000 2.422 155 F HA 0.465 4.992 4.527 -0.000 0.000 0.333 155 F C 1.007 176.813 175.800 0.009 0.000 1.095 155 F CA -0.218 57.765 58.000 -0.028 0.000 1.038 155 F CB 1.416 40.399 39.000 -0.029 0.000 1.156 155 F HN 0.029 nan 8.300 nan 0.000 0.483 156 K N 2.494 123.030 120.400 0.227 0.000 2.345 156 K HA 0.612 4.932 4.320 -0.000 0.000 0.255 156 K C -1.809 174.924 176.600 0.222 0.000 0.934 156 K CA -0.485 55.915 56.287 0.188 0.000 0.801 156 K CB 1.795 34.388 32.500 0.155 0.000 1.137 156 K HN 0.803 nan 8.250 nan 0.000 0.424 157 c N 4.440 123.135 118.600 0.159 0.000 2.396 157 c HA 0.564 5.134 4.570 -0.000 0.000 0.321 157 c C -1.127 173.032 174.090 0.115 0.000 1.233 157 c CA -0.645 55.749 56.329 0.108 0.000 1.440 157 c CB 0.600 43.144 42.510 0.057 0.000 2.110 157 c HN 0.994 nan 8.230 nan 0.000 0.473 158 K N 4.061 124.537 120.400 0.126 0.000 2.345 158 K HA 0.806 5.126 4.320 -0.000 0.000 0.255 158 K C -0.884 175.757 176.600 0.069 0.000 0.934 158 K CA -0.177 56.185 56.287 0.124 0.000 0.801 158 K CB 1.581 34.218 32.500 0.227 0.000 1.137 158 K HN 0.825 nan 8.250 nan 0.000 0.424 159 A N 3.332 126.181 122.820 0.047 0.000 2.303 159 A HA 0.709 5.029 4.320 -0.000 0.000 0.320 159 A C -1.442 176.151 177.584 0.015 0.000 1.192 159 A CA -0.698 51.353 52.037 0.023 0.000 0.821 159 A CB 1.557 20.569 19.000 0.019 0.000 1.188 159 A HN 0.542 nan 8.150 nan 0.000 0.492 160 V N 3.393 123.307 119.914 0.001 0.000 3.012 160 V HA 0.750 4.870 4.120 -0.000 0.000 0.307 160 V C -1.663 174.404 176.094 -0.045 0.000 1.166 160 V CA -0.548 61.742 62.300 -0.016 0.000 0.974 160 V CB 2.406 34.228 31.823 -0.002 0.000 1.040 160 V HN 1.333 nan 8.190 nan 0.000 0.428 161 N N 4.298 122.956 118.700 -0.069 0.000 3.204 161 N HA 0.492 5.232 4.740 -0.000 0.000 0.285 161 N C 0.383 175.797 175.510 -0.160 0.000 1.536 161 N CA -0.895 52.086 53.050 -0.116 0.000 0.832 161 N CB 0.716 39.144 38.487 -0.099 0.000 1.645 161 N HN 0.361 nan 8.380 nan 0.000 0.586 162 R N -0.737 119.602 120.500 -0.268 0.000 2.152 162 R HA 0.007 4.347 4.340 -0.000 0.000 0.232 162 R C 0.882 177.084 176.300 -0.164 0.000 1.117 162 R CA 0.809 56.716 56.100 -0.322 0.000 0.981 162 R CB -0.641 29.256 30.300 -0.673 0.000 0.870 162 R HN 0.456 nan 8.270 nan 0.000 0.451 163 V N 0.404 120.250 119.914 -0.113 0.000 3.528 163 V HA 0.065 4.185 4.120 -0.000 0.000 0.294 163 V C -0.013 176.036 176.094 -0.075 0.000 1.404 163 V CA 0.505 62.766 62.300 -0.065 0.000 1.065 163 V CB 0.337 32.141 31.823 -0.032 0.000 0.904 163 V HN 0.399 nan 8.190 nan 0.000 0.435 164 S N -0.598 115.061 115.700 -0.069 0.000 2.615 164 S HA 0.691 5.161 4.470 -0.000 0.000 0.269 164 S C -1.061 173.518 174.600 -0.036 0.000 1.161 164 S CA -0.685 57.484 58.200 -0.052 0.000 0.817 164 S CB 2.506 65.674 63.200 -0.053 0.000 1.131 164 S HN 0.243 nan 8.310 nan 0.000 0.467 165 Q N -0.164 119.625 119.800 -0.019 0.000 2.352 165 Q HA 0.657 4.997 4.340 -0.000 0.000 0.270 165 Q C -2.312 173.691 176.000 0.005 0.000 1.006 165 Q CA -0.212 55.588 55.803 -0.005 0.000 0.880 165 Q CB 2.060 30.795 28.738 -0.004 0.000 1.392 165 Q HN 0.758 nan 8.270 nan 0.000 0.401 166 E N 0.605 120.815 120.200 0.016 0.000 2.352 166 E HA 0.604 4.954 4.350 -0.000 0.000 0.280 166 E C -1.885 174.735 176.600 0.034 0.000 0.930 166 E CA -0.217 56.196 56.400 0.022 0.000 0.765 166 E CB 2.476 32.188 29.700 0.021 0.000 1.219 166 E HN 0.548 nan 8.360 nan 0.000 0.434 167 S N 1.737 117.458 115.700 0.036 0.000 2.632 167 S HA 0.811 5.281 4.470 -0.000 0.000 0.289 167 S C -1.195 173.435 174.600 0.050 0.000 1.115 167 S CA -0.865 57.365 58.200 0.050 0.000 0.889 167 S CB 1.959 65.187 63.200 0.046 0.000 1.116 167 S HN 0.475 nan 8.310 nan 0.000 0.486 168 E N 0.495 120.733 120.200 0.064 0.000 2.390 168 E HA 0.652 5.002 4.350 -0.000 0.000 0.277 168 E C -1.760 174.890 176.600 0.083 0.000 0.939 168 E CA -0.448 55.992 56.400 0.067 0.000 0.769 168 E CB 1.428 31.170 29.700 0.069 0.000 1.251 168 E HN 0.617 nan 8.360 nan 0.000 0.450 169 M N 2.047 121.695 119.600 0.081 0.000 2.457 169 M HA 0.547 5.027 4.480 -0.000 0.000 0.300 169 M C -1.123 175.243 176.300 0.108 0.000 1.141 169 M CA -0.801 54.554 55.300 0.092 0.000 0.901 169 M CB 2.392 35.026 32.600 0.057 0.000 1.687 169 M HN 0.510 nan 8.290 nan 0.000 0.449 170 E N 0.975 121.260 120.200 0.141 0.000 2.392 170 E HA 0.595 4.945 4.350 -0.000 0.000 0.279 170 E C -1.630 175.047 176.600 0.127 0.000 0.964 170 E CA -0.647 55.847 56.400 0.156 0.000 0.777 170 E CB 2.616 32.457 29.700 0.235 0.000 1.249 170 E HN 0.468 nan 8.360 nan 0.000 0.449 171 V N 0.463 120.409 119.914 0.054 0.000 2.435 171 V HA 0.648 4.768 4.120 -0.000 0.000 0.290 171 V C -0.258 175.667 176.094 -0.282 0.000 1.030 171 V CA -0.912 61.349 62.300 -0.065 0.000 0.881 171 V CB 1.540 33.307 31.823 -0.093 0.000 0.983 171 V HN 0.447 nan 8.190 nan 0.000 0.445 172 V N 4.438 124.012 119.914 -0.567 0.000 2.470 172 V HA 0.234 4.354 4.120 -0.000 0.000 0.276 172 V C 0.444 175.928 176.094 -1.016 0.000 1.040 172 V CA 0.290 61.748 62.300 -1.404 0.000 1.008 172 V CB 0.640 31.586 31.823 -1.461 0.000 0.990 172 V HN 1.068 nan 8.190 nan 0.000 0.477 173 N N 3.812 121.807 118.700 -1.175 0.000 2.804 173 N HA 0.326 5.066 4.740 -0.000 0.000 0.251 173 N C -0.742 174.624 175.510 -0.239 0.000 1.250 173 N CA -0.399 52.395 53.050 -0.427 0.000 0.820 173 N CB 0.473 38.900 38.487 -0.101 0.000 1.156 173 N HN 0.646 nan 8.380 nan 0.000 0.512 174 c N 2.973 121.443 118.600 -0.217 0.000 2.527 174 c HA 0.431 5.001 4.570 -0.000 0.000 0.396 174 c C -1.543 172.606 174.090 0.098 0.000 1.289 174 c CA -1.201 55.170 56.329 0.069 0.000 2.047 174 c CB 0.234 42.815 42.510 0.118 0.000 2.568 174 c HN 0.591 nan 8.230 nan 0.000 0.573 175 P HA 0.080 nan 4.420 nan 0.000 0.260 175 P C -0.238 177.112 177.300 0.084 0.000 1.172 175 P CA 0.775 63.935 63.100 0.101 0.000 0.760 175 P CB 0.664 32.428 31.700 0.107 0.000 0.773 176 E N 0.000 120.235 120.200 0.059 0.000 2.725 176 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 176 E CA 0.000 56.430 56.400 0.050 0.000 0.976 176 E CB 0.000 29.722 29.700 0.037 0.000 0.812 176 E HN 0.000 nan 8.360 nan 0.000 0.440