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 3nfp_1_I DATA FIRST_RESID 1 DATA SEQUENCE ELcDDDPPEI PHATFKAMAY KEGTMLNcEc KXXXXRIKSG SLYMLcTGNS DATA SEQUENCE SHSSWDNQcQ cTSSXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE PGHcREPPPW ENEATERIYH FVVGQMVYYQ cVQGYRALHR GPAESVcKMT DATA SEQUENCE HGKTRWTQPQ LIcT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.595 176.600 -0.009 0.000 1.382 1 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 1 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 2 L N 2.221 123.444 121.223 0.001 0.000 2.292 2 L HA 0.354 4.694 4.340 -0.000 0.000 0.284 2 L C -0.124 176.767 176.870 0.035 0.000 1.065 2 L CA -0.405 54.452 54.840 0.027 0.000 0.806 2 L CB 1.203 43.272 42.059 0.016 0.000 1.175 2 L HN 0.212 nan 8.230 nan 0.000 0.431 3 c N 3.912 122.555 118.600 0.072 0.000 2.482 3 c HA 0.160 4.730 4.570 -0.000 0.000 0.378 3 c C 0.887 175.064 174.090 0.146 0.000 1.284 3 c CA -0.549 55.815 56.329 0.058 0.000 1.826 3 c CB -0.212 42.319 42.510 0.034 0.000 2.473 3 c HN 0.832 nan 8.230 nan 0.000 0.562 4 D N 3.251 123.717 120.400 0.110 0.000 2.587 4 D HA 0.286 4.926 4.640 -0.000 0.000 0.233 4 D C -0.376 176.030 176.300 0.177 0.000 1.213 4 D CA 0.357 54.440 54.000 0.137 0.000 0.827 4 D CB -0.075 40.777 40.800 0.087 0.000 1.006 4 D HN 0.773 nan 8.370 nan 0.000 0.490 5 D N -0.908 119.654 120.400 0.270 0.000 2.599 5 D HA 0.251 4.891 4.640 -0.000 0.000 0.252 5 D C -1.374 175.248 176.300 0.537 0.000 1.232 5 D CA -0.569 53.634 54.000 0.338 0.000 0.819 5 D CB 1.648 42.640 40.800 0.319 0.000 1.401 5 D HN -0.161 nan 8.370 nan 0.000 0.429 6 D N 0.643 121.245 120.400 0.337 0.000 2.228 6 D HA 0.387 5.027 4.640 -0.000 0.000 0.247 6 D C -2.200 173.851 176.300 -0.415 0.000 0.995 6 D CA -1.367 52.689 54.000 0.093 0.000 0.903 6 D CB 1.838 42.685 40.800 0.079 0.000 1.205 6 D HN 0.084 nan 8.370 nan 0.000 0.459 7 P HA 0.117 nan 4.420 nan 0.000 0.268 7 P C -2.280 174.734 177.300 -0.478 0.000 1.205 7 P CA -0.808 61.509 63.100 -1.305 0.000 0.771 7 P CB -0.137 30.445 31.700 -1.865 0.000 0.858 8 P HA 0.139 nan 4.420 nan 0.000 0.272 8 P C -0.618 176.714 177.300 0.052 0.000 1.240 8 P CA -0.065 63.005 63.100 -0.051 0.000 0.791 8 P CB 0.797 32.473 31.700 -0.039 0.000 0.978 9 E N 0.899 121.143 120.200 0.073 0.000 2.130 9 E HA 0.307 4.657 4.350 -0.000 0.000 0.284 9 E C -0.308 176.326 176.600 0.058 0.000 1.018 9 E CA -0.589 55.886 56.400 0.124 0.000 0.817 9 E CB 0.597 30.349 29.700 0.087 0.000 1.078 9 E HN 0.284 nan 8.360 nan 0.000 0.396 10 I N 5.676 126.291 120.570 0.075 0.000 2.315 10 I HA 0.174 4.344 4.170 -0.000 0.000 0.291 10 I C -2.069 174.059 176.117 0.019 0.000 1.006 10 I CA -3.050 58.242 61.300 -0.014 0.000 1.265 10 I CB 0.694 38.605 38.000 -0.149 0.000 1.387 10 I HN 0.238 nan 8.210 nan 0.000 0.475 11 P HA -0.091 nan 4.420 nan 0.000 0.255 11 P C 0.114 177.420 177.300 0.009 0.000 1.151 11 P CA 0.845 63.893 63.100 -0.086 0.000 0.767 11 P CB -0.080 31.613 31.700 -0.011 0.000 0.736 12 H N -1.170 117.922 119.070 0.036 0.000 3.237 12 H HA -0.173 4.383 4.556 0.000 0.000 0.231 12 H C 0.378 175.738 175.328 0.054 0.000 1.148 12 H CA 1.170 57.239 56.048 0.035 0.000 1.155 12 H CB -1.813 27.964 29.762 0.026 0.000 1.210 12 H HN 0.662 nan 8.280 nan 0.000 0.317 13 A N 0.830 123.741 122.820 0.151 0.000 2.386 13 A HA 0.771 5.091 4.320 -0.000 0.000 0.308 13 A C 0.656 178.361 177.584 0.201 0.000 1.128 13 A CA 0.221 52.370 52.037 0.187 0.000 0.789 13 A CB 2.128 21.262 19.000 0.224 0.000 1.325 13 A HN 0.371 nan 8.150 nan 0.000 0.437 14 T N -1.613 113.059 114.554 0.196 0.000 2.901 14 T HA 0.799 5.149 4.350 -0.000 0.000 0.293 14 T C -0.643 174.094 174.700 0.061 0.000 1.084 14 T CA -0.513 61.646 62.100 0.099 0.000 1.008 14 T CB 1.284 70.139 68.868 -0.022 0.000 1.170 14 T HN 1.525 nan 8.240 nan 0.000 0.509 15 F N -0.732 119.084 119.950 -0.224 0.000 2.588 15 F HA 0.937 5.464 4.527 -0.000 0.000 0.314 15 F C -0.919 174.736 175.800 -0.241 0.000 1.069 15 F CA -1.191 56.525 58.000 -0.473 0.000 0.931 15 F CB 1.823 40.183 39.000 -1.067 0.000 1.260 15 F HN 0.731 nan 8.300 nan 0.000 0.465 16 K N 1.649 122.057 120.400 0.015 0.000 2.512 16 K HA 0.808 5.128 4.320 -0.000 0.000 0.263 16 K C -1.461 175.192 176.600 0.088 0.000 0.966 16 K CA -1.220 55.085 56.287 0.029 0.000 0.851 16 K CB 2.501 34.999 32.500 -0.003 0.000 1.395 16 K HN 0.928 nan 8.250 nan 0.000 0.440 17 A N 1.873 124.705 122.820 0.020 0.000 2.312 17 A HA 0.503 4.823 4.320 -0.000 0.000 0.328 17 A C 0.289 177.769 177.584 -0.173 0.000 1.158 17 A CA -0.556 51.393 52.037 -0.146 0.000 0.821 17 A CB 0.527 19.278 19.000 -0.415 0.000 1.170 17 A HN 0.811 nan 8.150 nan 0.000 0.490 18 M N 0.661 120.178 119.600 -0.138 0.000 2.491 18 M HA 0.285 4.765 4.480 -0.000 0.000 0.259 18 M C 0.591 176.825 176.300 -0.110 0.000 1.163 18 M CA 0.744 55.985 55.300 -0.099 0.000 1.109 18 M CB 0.449 32.987 32.600 -0.103 0.000 1.353 18 M HN 0.799 nan 8.290 nan 0.000 0.500 19 A N -0.055 122.648 122.820 -0.196 0.000 2.520 19 A HA 0.685 5.005 4.320 -0.000 0.000 0.298 19 A C -1.979 175.568 177.584 -0.061 0.000 1.051 19 A CA -0.510 51.477 52.037 -0.082 0.000 0.690 19 A CB 0.926 19.814 19.000 -0.186 0.000 1.281 19 A HN 0.243 nan 8.150 nan 0.000 0.402 20 Y N 1.421 121.884 120.300 0.272 0.000 2.328 20 Y HA 0.444 4.994 4.550 0.000 0.000 0.337 20 Y C 0.733 176.756 175.900 0.204 0.000 1.008 20 Y CA -0.117 58.147 58.100 0.274 0.000 1.129 20 Y CB 1.575 40.201 38.460 0.277 0.000 1.185 20 Y HN 0.711 nan 8.280 nan 0.000 0.476 21 K N 3.184 123.747 120.400 0.272 0.000 2.326 21 K HA 0.051 4.371 4.320 -0.000 0.000 0.275 21 K C -0.089 176.467 176.600 -0.074 0.000 1.018 21 K CA -0.409 55.831 56.287 -0.078 0.000 0.962 21 K CB 0.482 32.988 32.500 0.010 0.000 0.953 21 K HN 0.777 nan 8.250 nan 0.000 0.475 22 E N 2.218 122.298 120.200 -0.201 0.000 2.366 22 E HA 0.145 4.495 4.350 -0.000 0.000 0.266 22 E C 0.509 177.071 176.600 -0.064 0.000 1.015 22 E CA 0.150 56.461 56.400 -0.148 0.000 0.906 22 E CB 0.543 30.147 29.700 -0.159 0.000 0.979 22 E HN 0.796 nan 8.360 nan 0.000 0.443 23 G N 3.088 111.869 108.800 -0.032 0.000 2.255 23 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.196 23 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.196 23 G C 0.325 175.273 174.900 0.080 0.000 0.998 23 G CA -0.087 45.022 45.100 0.015 0.000 0.656 23 G HN 0.925 nan 8.290 nan 0.000 0.490 24 T N 0.088 114.732 114.554 0.150 0.000 2.913 24 T HA 0.691 5.041 4.350 -0.000 0.000 0.297 24 T C 0.299 175.196 174.700 0.327 0.000 1.029 24 T CA -0.074 62.192 62.100 0.278 0.000 1.104 24 T CB 1.497 70.632 68.868 0.444 0.000 0.964 24 T HN 0.412 nan 8.240 nan 0.000 0.532 25 M N 2.274 122.040 119.600 0.277 0.000 2.464 25 M HA 0.615 5.095 4.480 -0.000 0.000 0.308 25 M C -1.403 175.041 176.300 0.240 0.000 1.127 25 M CA -1.114 54.314 55.300 0.215 0.000 0.913 25 M CB 2.258 34.777 32.600 -0.135 0.000 1.689 25 M HN 0.517 nan 8.290 nan 0.000 0.445 26 L N 2.686 124.018 121.223 0.183 0.000 2.406 26 L HA 0.523 4.863 4.340 -0.000 0.000 0.272 26 L C -1.059 175.897 176.870 0.143 0.000 0.980 26 L CA -0.123 54.729 54.840 0.019 0.000 0.831 26 L CB 1.771 43.658 42.059 -0.286 0.000 1.253 26 L HN 0.665 nan 8.230 nan 0.000 0.406 27 N N 2.864 121.675 118.700 0.186 0.000 2.441 27 N HA 0.149 4.889 4.740 -0.000 0.000 0.251 27 N C -0.830 174.680 175.510 0.000 0.000 1.242 27 N CA 0.202 53.310 53.050 0.096 0.000 0.898 27 N CB 0.408 38.944 38.487 0.080 0.000 1.100 27 N HN 0.565 nan 8.380 nan 0.000 0.443 28 c N 2.537 121.082 118.600 -0.090 0.000 2.135 28 c HA 0.277 4.847 4.570 -0.000 0.000 0.345 28 c C -0.166 173.911 174.090 -0.023 0.000 1.067 28 c CA -0.715 55.541 56.329 -0.123 0.000 1.517 28 c CB -1.573 40.771 42.510 -0.277 0.000 1.923 28 c HN 0.538 nan 8.230 nan 0.000 0.466 29 E N 1.250 121.527 120.200 0.129 0.000 2.195 29 E HA 0.545 4.895 4.350 -0.000 0.000 0.271 29 E C -0.476 176.237 176.600 0.188 0.000 0.923 29 E CA -0.249 56.214 56.400 0.104 0.000 0.790 29 E CB 1.857 31.591 29.700 0.058 0.000 1.155 29 E HN 0.579 nan 8.360 nan 0.000 0.402 30 c N 1.143 119.809 118.600 0.111 0.000 2.803 30 c HA 0.543 5.113 4.570 -0.000 0.000 0.389 30 c C 0.610 174.727 174.090 0.045 0.000 1.433 30 c CA -0.724 55.674 56.329 0.115 0.000 1.714 30 c CB 1.343 43.912 42.510 0.099 0.000 2.106 30 c HN 0.604 nan 8.230 nan 0.000 0.480 37 I N -2.463 118.102 120.570 -0.007 0.000 4.237 37 I HA 0.742 4.912 4.170 -0.000 0.000 0.161 37 I C -0.838 175.254 176.117 -0.041 0.000 0.582 37 I CA -0.830 60.456 61.300 -0.024 0.000 2.408 37 I CB 0.904 38.887 38.000 -0.028 0.000 1.214 37 I HN 0.167 nan 8.210 nan 0.000 0.424 38 K N 0.804 121.174 120.400 -0.051 0.000 8.506 38 K HA 0.129 4.449 4.320 -0.000 0.000 1.002 38 K C -1.619 174.938 176.600 -0.071 0.000 1.135 38 K CA 0.330 56.579 56.287 -0.064 0.000 0.829 38 K CB 0.239 32.686 32.500 -0.089 0.000 1.229 38 K HN 0.982 nan 8.250 nan 0.000 0.492 39 S N 0.203 115.865 115.700 -0.063 0.000 2.454 39 S HA 0.902 5.372 4.470 -0.000 0.000 0.306 39 S C 0.208 174.771 174.600 -0.062 0.000 1.100 39 S CA -0.014 58.151 58.200 -0.059 0.000 1.087 39 S CB 1.949 65.123 63.200 -0.044 0.000 1.019 39 S HN 1.366 nan 8.310 nan 0.000 0.480 40 G N 0.821 109.583 108.800 -0.063 0.000 2.789 40 G HA2 0.417 4.377 3.960 -0.000 0.000 0.353 40 G HA3 0.417 4.377 3.960 -0.000 0.000 0.353 40 G C -0.238 174.622 174.900 -0.066 0.000 1.220 40 G CA -0.140 44.926 45.100 -0.057 0.000 1.204 40 G HN 1.730 nan 8.290 nan 0.000 0.574 41 S N -0.040 115.630 115.700 -0.050 0.000 3.443 41 S HA -0.213 4.257 4.470 -0.000 0.000 0.635 41 S C 1.123 175.664 174.600 -0.099 0.000 2.555 41 S CA 1.545 59.717 58.200 -0.046 0.000 2.778 41 S CB -0.949 62.242 63.200 -0.015 0.000 0.331 41 S HN 1.833 nan 8.310 nan 0.000 1.765 42 L N -1.207 119.937 121.223 -0.132 0.000 2.815 42 L HA 0.410 4.750 4.340 -0.000 0.000 0.241 42 L C -0.382 176.228 176.870 -0.434 0.000 1.047 42 L CA -0.067 54.574 54.840 -0.331 0.000 0.939 42 L CB 0.344 42.115 42.059 -0.480 0.000 1.490 42 L HN 0.707 nan 8.230 nan 0.000 0.510 43 Y N -0.722 119.558 120.300 -0.033 0.000 2.621 43 Y HA 0.508 5.058 4.550 -0.000 0.000 0.334 43 Y C -0.073 175.808 175.900 -0.032 0.000 1.074 43 Y CA -0.806 57.281 58.100 -0.022 0.000 1.149 43 Y CB 1.357 39.829 38.460 0.021 0.000 1.302 43 Y HN -0.214 nan 8.280 nan 0.000 0.501 44 M N 2.535 122.232 119.600 0.163 0.000 2.180 44 M HA 0.336 4.816 4.480 -0.000 0.000 0.350 44 M C -1.361 175.134 176.300 0.324 0.000 1.125 44 M CA -0.524 54.853 55.300 0.129 0.000 1.031 44 M CB 1.183 33.725 32.600 -0.097 0.000 1.623 44 M HN 0.282 nan 8.290 nan 0.000 0.451 45 L N 3.082 124.527 121.223 0.371 0.000 2.334 45 L HA 0.438 4.778 4.340 -0.000 0.000 0.276 45 L C -1.151 175.924 176.870 0.342 0.000 1.014 45 L CA -0.351 54.691 54.840 0.336 0.000 0.815 45 L CB 1.846 44.005 42.059 0.166 0.000 1.268 45 L HN 0.853 nan 8.230 nan 0.000 0.428 46 c N 4.936 123.579 118.600 0.071 0.000 2.227 46 c HA 0.505 5.075 4.570 -0.000 0.000 0.333 46 c C 0.879 174.856 174.090 -0.187 0.000 1.145 46 c CA -0.365 55.727 56.329 -0.395 0.000 1.643 46 c CB -0.756 41.286 42.510 -0.780 0.000 2.185 46 c HN 0.869 nan 8.230 nan 0.000 0.497 47 T N 2.967 117.444 114.554 -0.128 0.000 2.929 47 T HA 0.794 5.144 4.350 -0.000 0.000 0.284 47 T C 0.011 174.659 174.700 -0.086 0.000 1.014 47 T CA -0.300 61.758 62.100 -0.071 0.000 1.051 47 T CB 1.767 70.625 68.868 -0.016 0.000 1.028 47 T HN 1.053 nan 8.240 nan 0.000 0.485 48 G N 2.035 110.799 108.800 -0.060 0.000 2.741 48 G HA2 0.479 4.439 3.960 -0.000 0.000 0.293 48 G HA3 0.479 4.439 3.960 -0.000 0.000 0.293 48 G C -0.233 174.652 174.900 -0.024 0.000 1.457 48 G CA -0.788 44.283 45.100 -0.049 0.000 1.098 48 G HN 0.604 nan 8.290 nan 0.000 0.536 49 N N 0.552 119.251 118.700 -0.002 0.000 2.024 49 N HA 0.084 4.824 4.740 -0.000 0.000 0.207 49 N C 2.260 177.762 175.510 -0.013 0.000 1.076 49 N CA 1.259 54.312 53.050 0.005 0.000 1.022 49 N CB -0.157 38.352 38.487 0.038 0.000 1.266 49 N HN 0.544 nan 8.380 nan 0.000 0.508 50 S N -1.346 114.343 115.700 -0.019 0.000 3.066 50 S HA 0.226 4.696 4.470 -0.000 0.000 0.235 50 S C 1.865 176.408 174.600 -0.095 0.000 0.995 50 S CA 0.062 58.234 58.200 -0.046 0.000 0.835 50 S CB -0.088 63.090 63.200 -0.036 0.000 0.814 50 S HN 0.195 nan 8.310 nan 0.000 0.594 51 S N 1.054 116.649 115.700 -0.175 0.000 2.470 51 S HA 0.296 4.766 4.470 -0.000 0.000 0.222 51 S C 0.166 174.464 174.600 -0.504 0.000 1.024 51 S CA 0.031 58.005 58.200 -0.378 0.000 0.931 51 S CB -0.186 62.684 63.200 -0.549 0.000 0.791 51 S HN 0.581 nan 8.310 nan 0.000 0.513 52 H N 0.047 119.115 119.070 -0.002 0.000 2.771 52 H HA 0.714 5.270 4.556 -0.000 0.000 0.367 52 H C -0.777 174.541 175.328 -0.016 0.000 1.172 52 H CA -0.502 55.545 56.048 -0.002 0.000 1.186 52 H CB 1.750 31.514 29.762 0.004 0.000 1.790 52 H HN 0.050 nan 8.280 nan 0.000 0.556 53 S N 0.337 116.104 115.700 0.112 0.000 2.543 53 S HA 0.514 4.984 4.470 -0.000 0.000 0.271 53 S C -1.183 173.405 174.600 -0.021 0.000 1.148 53 S CA -0.485 57.720 58.200 0.008 0.000 0.914 53 S CB 1.548 64.728 63.200 -0.032 0.000 1.096 53 S HN 0.688 nan 8.310 nan 0.000 0.471 54 S N 2.303 117.956 115.700 -0.078 0.000 2.588 54 S HA 0.645 5.115 4.470 -0.000 0.000 0.269 54 S C -1.989 172.541 174.600 -0.116 0.000 1.157 54 S CA -0.702 57.456 58.200 -0.068 0.000 0.824 54 S CB 0.491 63.713 63.200 0.036 0.000 1.126 54 S HN 0.669 nan 8.310 nan 0.000 0.464 55 W N 2.232 123.564 121.300 0.054 0.000 2.190 55 W HA 0.258 4.918 4.660 -0.000 0.000 0.330 55 W C 1.330 177.866 176.519 0.027 0.000 1.299 55 W CA 0.161 57.532 57.345 0.043 0.000 1.215 55 W CB 0.418 29.902 29.460 0.041 0.000 1.147 55 W HN 0.918 nan 8.180 nan 0.000 0.563 56 D N 1.391 121.966 120.400 0.290 0.000 2.096 56 D HA -0.138 4.502 4.640 -0.000 0.000 0.207 56 D C 0.377 176.752 176.300 0.125 0.000 0.976 56 D CA 1.357 55.453 54.000 0.160 0.000 0.875 56 D CB -0.019 40.862 40.800 0.134 0.000 1.009 56 D HN 0.280 nan 8.370 nan 0.000 0.449 57 N N 0.228 118.991 118.700 0.104 0.000 2.463 57 N HA 0.185 4.925 4.740 -0.000 0.000 0.270 57 N C -0.764 174.732 175.510 -0.023 0.000 1.205 57 N CA -0.075 52.987 53.050 0.020 0.000 0.974 57 N CB 1.113 39.587 38.487 -0.021 0.000 1.197 57 N HN 0.340 nan 8.380 nan 0.000 0.504 58 Q N 0.013 119.757 119.800 -0.093 0.000 2.294 58 Q HA 0.433 4.773 4.340 -0.000 0.000 0.264 58 Q C -1.349 174.481 176.000 -0.284 0.000 0.992 58 Q CA -0.676 55.024 55.803 -0.171 0.000 0.747 58 Q CB 0.695 29.385 28.738 -0.079 0.000 1.262 58 Q HN 0.404 nan 8.270 nan 0.000 0.452 59 c N 3.022 121.301 118.600 -0.535 0.000 2.405 59 c HA 0.485 5.055 4.570 -0.000 0.000 0.365 59 c C 0.326 173.968 174.090 -0.746 0.000 1.233 59 c CA -0.157 55.786 56.329 -0.643 0.000 2.230 59 c CB 0.673 42.707 42.510 -0.794 0.000 2.443 59 c HN 0.956 nan 8.230 nan 0.000 0.556 60 Q N 1.296 120.834 119.800 -0.437 0.000 2.633 60 Q HA 0.851 5.191 4.340 -0.000 0.000 0.292 60 Q C -1.458 174.461 176.000 -0.136 0.000 1.089 60 Q CA -0.657 54.997 55.803 -0.249 0.000 0.811 60 Q CB 1.380 30.049 28.738 -0.116 0.000 1.472 60 Q HN 0.686 nan 8.270 nan 0.000 0.464 61 c N 0.131 118.725 118.600 -0.010 0.000 2.797 61 c HA 0.818 5.388 4.570 -0.000 0.000 0.306 61 c C 0.135 174.234 174.090 0.015 0.000 1.207 61 c CA -0.216 56.123 56.329 0.018 0.000 1.507 61 c CB 1.757 44.318 42.510 0.085 0.000 2.028 61 c HN 1.003 nan 8.230 nan 0.000 0.475 62 T N 0.186 114.742 114.554 0.003 0.000 2.405 62 T HA 0.495 4.845 4.350 -0.000 0.000 0.197 62 T C 0.645 175.347 174.700 0.003 0.000 0.784 62 T CA -0.065 62.035 62.100 0.001 0.000 1.262 62 T CB -0.205 68.658 68.868 -0.009 0.000 2.105 62 T HN 0.829 nan 8.240 nan 0.000 0.474 63 S N 1.356 117.055 115.700 -0.002 0.000 2.607 63 S HA 0.548 5.018 4.470 -0.000 0.000 0.272 63 S C 0.672 175.270 174.600 -0.003 0.000 1.166 63 S CA -0.409 57.790 58.200 -0.002 0.000 1.021 63 S CB -0.028 63.170 63.200 -0.003 0.000 1.113 63 S HN 0.902 nan 8.310 nan 0.000 0.531 102 G N -0.072 108.781 108.800 0.088 0.000 2.176 102 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.232 102 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.232 102 G C 0.041 174.882 174.900 -0.099 0.000 0.986 102 G CA 0.251 45.365 45.100 0.024 0.000 0.643 102 G HN 0.617 nan 8.290 nan 0.000 0.522 103 H N -0.669 118.392 119.070 -0.016 0.000 2.834 103 H HA 0.721 5.277 4.556 0.000 0.000 0.369 103 H C 0.577 175.886 175.328 -0.031 0.000 1.174 103 H CA -0.096 55.945 56.048 -0.012 0.000 1.165 103 H CB 1.651 31.426 29.762 0.022 0.000 1.820 103 H HN 0.734 nan 8.280 nan 0.000 0.558 104 c N 0.256 118.886 118.600 0.050 0.000 2.454 104 c HA 0.751 5.321 4.570 -0.000 0.000 0.336 104 c C 0.461 174.661 174.090 0.184 0.000 1.189 104 c CA -1.115 55.184 56.329 -0.049 0.000 1.877 104 c CB 1.327 43.529 42.510 -0.513 0.000 2.348 104 c HN 0.797 nan 8.230 nan 0.000 0.508 105 R N 0.524 121.172 120.500 0.247 0.000 2.652 105 R HA 0.355 4.695 4.340 -0.000 0.000 0.272 105 R C 0.229 176.879 176.300 0.582 0.000 1.162 105 R CA -0.397 55.931 56.100 0.379 0.000 1.199 105 R CB 0.403 30.864 30.300 0.268 0.000 1.166 105 R HN 0.872 nan 8.270 nan 0.000 0.597 106 E N 1.843 122.335 120.200 0.486 0.000 2.376 106 E HA 0.078 4.428 4.350 -0.000 0.000 0.266 106 E C -2.091 174.656 176.600 0.246 0.000 1.009 106 E CA -1.687 54.929 56.400 0.359 0.000 0.902 106 E CB 0.597 30.501 29.700 0.340 0.000 0.972 106 E HN 0.154 nan 8.360 nan 0.000 0.439 107 P HA 0.114 nan 4.420 nan 0.000 0.271 107 P C -2.416 174.885 177.300 0.001 0.000 1.220 107 P CA -0.970 62.042 63.100 -0.146 0.000 0.768 107 P CB 0.173 31.529 31.700 -0.574 0.000 0.848 108 P HA 0.175 nan 4.420 nan 0.000 0.270 108 P C -2.395 174.940 177.300 0.057 0.000 1.223 108 P CA -1.189 61.947 63.100 0.060 0.000 0.785 108 P CB -0.743 31.004 31.700 0.079 0.000 0.923 109 P HA 0.180 nan 4.420 nan 0.000 0.274 109 P C -0.974 176.340 177.300 0.024 0.000 1.231 109 P CA -0.156 62.865 63.100 -0.132 0.000 0.790 109 P CB 0.380 31.975 31.700 -0.175 0.000 0.951 110 W N 0.966 122.229 121.300 -0.060 0.000 2.736 110 W HA 0.502 5.162 4.660 0.000 0.000 0.355 110 W C -0.062 176.430 176.519 -0.044 0.000 1.102 110 W CA -1.089 56.224 57.345 -0.052 0.000 1.164 110 W CB 0.183 29.606 29.460 -0.062 0.000 1.422 110 W HN 0.276 nan 8.180 nan 0.000 0.572 111 E N 2.141 122.468 120.200 0.212 0.000 2.413 111 E HA -0.022 4.327 4.350 -0.000 0.000 0.263 111 E C 0.175 176.856 176.600 0.134 0.000 1.015 111 E CA 0.074 56.537 56.400 0.106 0.000 0.916 111 E CB 0.102 29.857 29.700 0.092 0.000 0.947 111 E HN 0.665 nan 8.360 nan 0.000 0.440 112 N N 0.469 119.187 118.700 0.029 0.000 2.714 112 N HA -0.241 4.499 4.740 -0.000 0.000 0.250 112 N C -0.184 175.333 175.510 0.010 0.000 1.117 112 N CA 1.320 54.385 53.050 0.024 0.000 0.719 112 N CB -1.291 37.232 38.487 0.060 0.000 1.081 112 N HN 0.833 nan 8.380 nan 0.000 0.557 113 E N 0.442 120.536 120.200 -0.177 0.000 2.413 113 E HA 0.302 4.652 4.350 -0.000 0.000 0.263 113 E C 0.357 176.823 176.600 -0.223 0.000 1.015 113 E CA 0.019 56.169 56.400 -0.417 0.000 0.916 113 E CB 0.528 29.558 29.700 -1.116 0.000 0.947 113 E HN 0.324 nan 8.360 nan 0.000 0.440 114 A N 3.376 126.122 122.820 -0.124 0.000 2.477 114 A HA 0.084 4.404 4.320 -0.000 0.000 0.246 114 A C 0.379 177.870 177.584 -0.155 0.000 1.078 114 A CA 0.075 52.057 52.037 -0.092 0.000 0.770 114 A CB 0.077 19.061 19.000 -0.026 0.000 1.011 114 A HN 0.696 nan 8.150 nan 0.000 0.494 115 T N 0.945 115.427 114.554 -0.119 0.000 3.842 115 T HA 0.450 4.800 4.350 -0.000 0.000 0.267 115 T C -0.206 174.431 174.700 -0.104 0.000 1.173 115 T CA 0.039 62.066 62.100 -0.121 0.000 1.142 115 T CB -0.777 68.036 68.868 -0.091 0.000 1.191 115 T HN 0.780 nan 8.240 nan 0.000 0.895 116 E N 1.835 121.959 120.200 -0.126 0.000 2.419 116 E HA 0.330 4.680 4.350 -0.000 0.000 0.285 116 E C -1.682 174.832 176.600 -0.142 0.000 1.079 116 E CA -0.840 55.495 56.400 -0.108 0.000 0.864 116 E CB 1.479 31.132 29.700 -0.079 0.000 1.216 116 E HN 0.479 nan 8.360 nan 0.000 0.428 117 R N 3.553 123.971 120.500 -0.136 0.000 2.605 117 R HA 0.419 4.759 4.340 -0.000 0.000 0.291 117 R C -1.254 174.936 176.300 -0.184 0.000 1.226 117 R CA -0.210 55.762 56.100 -0.214 0.000 0.981 117 R CB 1.029 31.204 30.300 -0.209 0.000 1.215 117 R HN 0.371 nan 8.270 nan 0.000 0.428 118 I N 3.849 124.274 120.570 -0.242 0.000 2.382 118 I HA 0.335 4.505 4.170 -0.000 0.000 0.286 118 I C -0.658 175.235 176.117 -0.374 0.000 1.002 118 I CA -0.776 60.409 61.300 -0.192 0.000 1.135 118 I CB 1.085 39.001 38.000 -0.140 0.000 1.288 118 I HN 0.410 nan 8.210 nan 0.000 0.448 119 Y N 4.329 124.439 120.300 -0.317 0.000 2.310 119 Y HA 0.302 4.852 4.550 0.000 0.000 0.326 119 Y C 0.600 176.097 175.900 -0.670 0.000 1.151 119 Y CA -0.328 57.459 58.100 -0.520 0.000 1.195 119 Y CB 0.773 38.768 38.460 -0.776 0.000 1.210 119 Y HN 0.404 nan 8.280 nan 0.000 0.483 120 H N 4.474 123.474 119.070 -0.116 0.000 2.690 120 H HA 0.173 4.729 4.556 0.000 0.000 0.289 120 H C -0.917 174.412 175.328 0.002 0.000 1.089 120 H CA -0.517 55.506 56.048 -0.042 0.000 1.299 120 H CB -0.026 29.718 29.762 -0.029 0.000 1.405 120 H HN 0.443 nan 8.280 nan 0.000 0.463 121 F N 1.973 122.146 119.950 0.373 0.000 2.371 121 F HA 0.130 4.657 4.527 0.000 0.000 0.329 121 F C 1.265 177.176 175.800 0.186 0.000 1.107 121 F CA -0.703 57.487 58.000 0.317 0.000 1.137 121 F CB 0.753 39.998 39.000 0.408 0.000 1.214 121 F HN 0.224 nan 8.300 nan 0.000 0.536 122 V N 0.695 120.814 119.914 0.340 0.000 3.882 122 V HA 0.356 4.476 4.120 -0.000 0.000 0.271 122 V C 0.925 177.036 176.094 0.030 0.000 1.026 122 V CA -0.178 62.206 62.300 0.141 0.000 0.841 122 V CB -0.021 31.855 31.823 0.087 0.000 1.206 122 V HN 0.688 nan 8.190 nan 0.000 0.404 123 V N 0.839 120.731 119.914 -0.038 0.000 2.251 123 V HA 0.132 4.252 4.120 -0.000 0.000 0.233 123 V C 2.188 178.176 176.094 -0.176 0.000 1.041 123 V CA 2.181 64.406 62.300 -0.125 0.000 1.000 123 V CB -0.875 30.888 31.823 -0.099 0.000 0.643 123 V HN 1.167 nan 8.190 nan 0.000 0.460 124 G N 0.163 108.894 108.800 -0.115 0.000 3.028 124 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.205 124 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.205 124 G C 0.615 175.459 174.900 -0.093 0.000 1.182 124 G CA 0.325 45.358 45.100 -0.111 0.000 0.860 124 G HN 0.627 nan 8.290 nan 0.000 0.507 125 Q N 0.238 119.970 119.800 -0.113 0.000 2.386 125 Q HA 0.401 4.741 4.340 -0.000 0.000 0.282 125 Q C 0.024 175.966 176.000 -0.097 0.000 1.050 125 Q CA 0.318 56.076 55.803 -0.076 0.000 0.918 125 Q CB 0.530 29.232 28.738 -0.061 0.000 1.266 125 Q HN 0.315 nan 8.270 nan 0.000 0.423 126 M N 4.151 123.699 119.600 -0.087 0.000 2.465 126 M HA 0.598 5.078 4.480 -0.000 0.000 0.316 126 M C -1.562 174.602 176.300 -0.227 0.000 1.121 126 M CA -1.038 54.182 55.300 -0.133 0.000 0.934 126 M CB 1.775 34.267 32.600 -0.180 0.000 1.692 126 M HN 0.556 nan 8.290 nan 0.000 0.444 127 V N 1.176 120.906 119.914 -0.305 0.000 2.823 127 V HA 0.619 4.739 4.120 -0.000 0.000 0.312 127 V C -1.881 173.962 176.094 -0.419 0.000 1.072 127 V CA -0.658 61.434 62.300 -0.346 0.000 0.937 127 V CB 1.702 33.220 31.823 -0.508 0.000 1.013 127 V HN 0.831 nan 8.190 nan 0.000 0.430 128 Y N 2.587 122.809 120.300 -0.130 0.000 2.341 128 Y HA 0.719 5.269 4.550 -0.000 0.000 0.337 128 Y C -0.425 175.425 175.900 -0.085 0.000 1.014 128 Y CA -0.417 57.660 58.100 -0.039 0.000 1.111 128 Y CB 1.808 40.260 38.460 -0.014 0.000 1.194 128 Y HN 0.679 nan 8.280 nan 0.000 0.462 129 Y N 1.990 122.400 120.300 0.183 0.000 2.419 129 Y HA 0.507 5.057 4.550 -0.000 0.000 0.328 129 Y C -0.165 175.810 175.900 0.125 0.000 1.162 129 Y CA -0.756 57.432 58.100 0.146 0.000 1.174 129 Y CB 1.713 40.228 38.460 0.092 0.000 1.228 129 Y HN 0.514 nan 8.280 nan 0.000 0.473 130 Q N 0.126 120.078 119.800 0.253 0.000 2.435 130 Q HA 0.668 5.008 4.340 -0.000 0.000 0.282 130 Q C -1.883 174.202 176.000 0.142 0.000 1.020 130 Q CA -1.023 54.878 55.803 0.164 0.000 0.820 130 Q CB 1.292 30.092 28.738 0.104 0.000 1.436 130 Q HN 0.604 nan 8.270 nan 0.000 0.395 131 c N 1.497 120.162 118.600 0.109 0.000 2.347 131 c HA 0.619 5.189 4.570 -0.000 0.000 0.353 131 c C 0.436 174.560 174.090 0.057 0.000 1.273 131 c CA -0.755 55.630 56.329 0.093 0.000 1.861 131 c CB 0.010 42.569 42.510 0.081 0.000 2.420 131 c HN 0.575 nan 8.230 nan 0.000 0.542 132 V N 5.490 125.435 119.914 0.051 0.000 2.461 132 V HA 0.267 4.387 4.120 -0.000 0.000 0.275 132 V C 0.403 176.497 176.094 -0.000 0.000 1.047 132 V CA 0.225 62.538 62.300 0.021 0.000 0.955 132 V CB 0.425 32.259 31.823 0.017 0.000 0.988 132 V HN 1.043 nan 8.190 nan 0.000 0.471 133 Q N 2.632 122.415 119.800 -0.029 0.000 0.968 133 Q HA -0.276 4.064 4.340 -0.000 0.000 0.349 133 Q C 1.084 177.007 176.000 -0.127 0.000 1.042 133 Q CA 1.675 57.433 55.803 -0.076 0.000 0.517 133 Q CB -1.506 27.191 28.738 -0.069 0.000 5.043 133 Q HN 1.650 nan 8.270 nan 0.000 0.448 134 G N -0.372 108.295 108.800 -0.222 0.000 2.652 134 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.318 134 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.318 134 G C -0.347 174.238 174.900 -0.525 0.000 1.295 134 G CA 1.241 46.115 45.100 -0.376 0.000 0.999 134 G HN 0.553 nan 8.290 nan 0.000 0.548 135 Y N -1.010 119.263 120.300 -0.046 0.000 2.659 135 Y HA 0.805 5.355 4.550 -0.000 0.000 0.333 135 Y C 0.902 176.785 175.900 -0.028 0.000 1.064 135 Y CA -0.661 57.418 58.100 -0.036 0.000 1.141 135 Y CB 1.102 39.535 38.460 -0.045 0.000 1.316 135 Y HN 0.784 nan 8.280 nan 0.000 0.509 136 R N 0.613 121.212 120.500 0.164 0.000 2.542 136 R HA 0.751 5.091 4.340 -0.000 0.000 0.227 136 R C -0.784 175.546 176.300 0.049 0.000 1.257 136 R CA -0.227 55.924 56.100 0.085 0.000 1.053 136 R CB -0.080 30.261 30.300 0.069 0.000 1.463 136 R HN 0.807 nan 8.270 nan 0.000 0.550 137 A N 0.881 123.715 122.820 0.022 0.000 2.388 137 A HA 0.186 4.506 4.320 -0.000 0.000 0.257 137 A C 1.209 178.740 177.584 -0.089 0.000 1.095 137 A CA -0.278 51.742 52.037 -0.029 0.000 0.791 137 A CB -0.016 18.982 19.000 -0.003 0.000 1.029 137 A HN 0.804 nan 8.150 nan 0.000 0.489 138 L N 2.056 123.150 121.223 -0.215 0.000 2.013 138 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 138 L C 0.475 177.179 176.870 -0.277 0.000 1.073 138 L CA 1.202 55.854 54.840 -0.314 0.000 0.753 138 L CB -0.237 41.521 42.059 -0.502 0.000 0.890 138 L HN 0.781 nan 8.230 nan 0.000 0.432 139 H N 0.638 119.710 119.070 0.003 0.000 2.661 139 H HA 0.213 4.769 4.556 -0.000 0.000 0.290 139 H C -0.222 175.114 175.328 0.014 0.000 1.082 139 H CA -0.766 55.286 56.048 0.005 0.000 1.234 139 H CB 0.003 29.766 29.762 0.003 0.000 1.387 139 H HN 0.305 nan 8.280 nan 0.000 0.476 140 R N 1.799 122.354 120.500 0.093 0.000 3.206 140 R HA 0.269 4.609 4.340 -0.000 0.000 0.209 140 R C 0.345 176.692 176.300 0.078 0.000 1.632 140 R CA -0.310 55.831 56.100 0.069 0.000 1.234 140 R CB -0.487 29.844 30.300 0.052 0.000 1.270 140 R HN 0.478 nan 8.270 nan 0.000 0.665 141 G N 2.380 111.231 108.800 0.086 0.000 2.535 141 G HA2 0.238 4.198 3.960 -0.000 0.000 0.282 141 G HA3 0.238 4.198 3.960 -0.000 0.000 0.282 141 G C -1.369 173.576 174.900 0.075 0.000 1.350 141 G CA -1.406 43.739 45.100 0.075 0.000 1.039 141 G HN 0.269 nan 8.290 nan 0.000 0.509 142 P HA 0.039 nan 4.420 nan 0.000 0.217 142 P C 0.975 178.348 177.300 0.122 0.000 1.150 142 P CA 1.792 64.945 63.100 0.089 0.000 0.832 142 P CB 0.053 31.790 31.700 0.061 0.000 0.787 143 A N -0.230 122.644 122.820 0.091 0.000 2.667 143 A HA -0.207 4.113 4.320 -0.000 0.000 0.298 143 A C 0.155 177.845 177.584 0.176 0.000 1.483 143 A CA 1.067 53.175 52.037 0.118 0.000 0.738 143 A CB -2.527 16.577 19.000 0.172 0.000 1.067 143 A HN 0.550 nan 8.150 nan 0.000 0.451 144 E N -0.688 119.548 120.200 0.060 0.000 2.317 144 E HA 0.797 5.147 4.350 -0.000 0.000 0.270 144 E C -0.466 176.121 176.600 -0.023 0.000 0.885 144 E CA -0.420 55.938 56.400 -0.070 0.000 0.760 144 E CB 1.938 31.478 29.700 -0.267 0.000 1.227 144 E HN 0.598 nan 8.360 nan 0.000 0.434 145 S N 1.359 117.056 115.700 -0.006 0.000 2.548 145 S HA 0.612 5.082 4.470 -0.000 0.000 0.286 145 S C -1.301 173.383 174.600 0.140 0.000 1.098 145 S CA -0.558 57.702 58.200 0.100 0.000 0.930 145 S CB 1.608 64.936 63.200 0.214 0.000 1.070 145 S HN 0.414 nan 8.310 nan 0.000 0.480 146 V N 2.567 122.579 119.914 0.165 0.000 2.789 146 V HA 0.463 4.583 4.120 -0.000 0.000 0.311 146 V C -0.225 175.714 176.094 -0.259 0.000 1.073 146 V CA -1.019 61.275 62.300 -0.010 0.000 0.921 146 V CB 1.599 33.368 31.823 -0.090 0.000 1.009 146 V HN 1.018 nan 8.190 nan 0.000 0.426 147 c N 5.900 123.962 118.600 -0.895 0.000 2.322 147 c HA 0.466 5.036 4.570 -0.000 0.000 0.343 147 c C 0.341 174.112 174.090 -0.532 0.000 1.190 147 c CA -0.445 55.191 56.329 -1.154 0.000 1.704 147 c CB -1.565 39.886 42.510 -1.765 0.000 2.293 147 c HN 0.886 nan 8.230 nan 0.000 0.523 148 K N 4.834 125.026 120.400 -0.347 0.000 2.221 148 K HA 0.605 4.925 4.320 -0.000 0.000 0.243 148 K C -0.716 175.779 176.600 -0.174 0.000 0.968 148 K CA -0.575 55.584 56.287 -0.212 0.000 0.846 148 K CB 1.973 34.387 32.500 -0.144 0.000 1.141 148 K HN 0.693 nan 8.250 nan 0.000 0.434 149 M N 1.537 121.055 119.600 -0.137 0.000 2.326 149 M HA 0.194 4.674 4.480 -0.000 0.000 0.306 149 M C -0.065 176.165 176.300 -0.117 0.000 1.054 149 M CA -0.152 55.082 55.300 -0.110 0.000 0.922 149 M CB 1.794 34.336 32.600 -0.097 0.000 1.632 149 M HN 0.886 nan 8.290 nan 0.000 0.436 150 T N -1.057 113.423 114.554 -0.123 0.000 3.257 150 T HA 0.281 4.631 4.350 -0.000 0.000 0.176 150 T C 0.758 175.295 174.700 -0.272 0.000 0.892 150 T CA -0.211 61.745 62.100 -0.240 0.000 1.147 150 T CB -0.187 68.502 68.868 -0.299 0.000 1.840 150 T HN 0.681 nan 8.240 nan 0.000 0.375 151 H N 2.010 121.069 119.070 -0.019 0.000 2.820 151 H HA 0.437 4.993 4.556 -0.000 0.000 0.291 151 H C 1.547 176.868 175.328 -0.013 0.000 1.412 151 H CA 0.384 56.424 56.048 -0.014 0.000 1.176 151 H CB -0.640 29.116 29.762 -0.010 0.000 1.467 151 H HN 0.991 nan 8.280 nan 0.000 0.517 152 G N 1.553 110.374 108.800 0.036 0.000 2.162 152 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.260 152 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.260 152 G C 0.159 175.071 174.900 0.020 0.000 0.976 152 G CA -0.151 44.963 45.100 0.023 0.000 0.655 152 G HN 0.382 nan 8.290 nan 0.000 0.533 153 K N 1.071 121.484 120.400 0.022 0.000 2.221 153 K HA 0.565 4.885 4.320 -0.000 0.000 0.258 153 K C 0.050 176.639 176.600 -0.017 0.000 0.944 153 K CA -0.071 56.226 56.287 0.017 0.000 0.823 153 K CB 1.651 34.176 32.500 0.041 0.000 1.113 153 K HN 0.286 nan 8.250 nan 0.000 0.431 154 T N 0.658 115.198 114.554 -0.023 0.000 2.743 154 T HA 0.487 4.837 4.350 -0.000 0.000 0.292 154 T C -0.251 174.411 174.700 -0.064 0.000 0.972 154 T CA -0.873 61.183 62.100 -0.073 0.000 0.967 154 T CB 0.906 69.726 68.868 -0.080 0.000 0.926 154 T HN 0.591 nan 8.240 nan 0.000 0.459 155 R N 2.280 122.713 120.500 -0.111 0.000 2.651 155 R HA 0.503 4.843 4.340 -0.000 0.000 0.278 155 R C -1.532 174.714 176.300 -0.090 0.000 1.010 155 R CA -0.883 55.198 56.100 -0.032 0.000 0.896 155 R CB 1.648 31.960 30.300 0.021 0.000 1.211 155 R HN 0.690 nan 8.270 nan 0.000 0.456 156 W N 1.315 122.602 121.300 -0.021 0.000 2.237 156 W HA 0.292 4.952 4.660 -0.000 0.000 0.335 156 W C 0.486 176.975 176.519 -0.050 0.000 1.230 156 W CA 0.038 57.354 57.345 -0.048 0.000 1.253 156 W CB 1.370 30.791 29.460 -0.066 0.000 1.129 156 W HN 0.284 nan 8.180 nan 0.000 0.590 157 T N 3.469 118.137 114.554 0.190 0.000 2.907 157 T HA 0.034 4.384 4.350 -0.000 0.000 0.298 157 T C 0.100 174.834 174.700 0.056 0.000 1.017 157 T CA -0.533 61.616 62.100 0.081 0.000 1.118 157 T CB 0.429 69.317 68.868 0.033 0.000 0.948 157 T HN 0.105 nan 8.240 nan 0.000 0.531 158 Q N 4.481 124.287 119.800 0.010 0.000 2.263 158 Q HA 0.099 4.439 4.340 -0.000 0.000 0.270 158 Q C -1.184 174.771 176.000 -0.075 0.000 1.104 158 Q CA -1.743 54.036 55.803 -0.039 0.000 0.909 158 Q CB 1.156 29.876 28.738 -0.029 0.000 1.214 158 Q HN 0.498 nan 8.270 nan 0.000 0.400 159 P HA -0.243 nan 4.420 nan 0.000 0.216 159 P C -0.420 176.815 177.300 -0.108 0.000 1.153 159 P CA 0.893 63.881 63.100 -0.187 0.000 0.858 159 P CB 0.365 31.738 31.700 -0.545 0.000 0.789 160 Q N -1.615 118.123 119.800 -0.103 0.000 2.298 160 Q HA -0.073 4.267 4.340 -0.000 0.000 0.305 160 Q C -1.546 174.443 176.000 -0.019 0.000 1.275 160 Q CA -0.100 55.680 55.803 -0.039 0.000 0.693 160 Q CB -1.568 27.162 28.738 -0.013 0.000 0.975 160 Q HN 0.238 nan 8.270 nan 0.000 0.335 161 L N 3.613 124.819 121.223 -0.027 0.000 2.643 161 L HA 0.676 5.016 4.340 -0.000 0.000 0.257 161 L C -1.830 175.038 176.870 -0.003 0.000 0.922 161 L CA -0.381 54.457 54.840 -0.002 0.000 0.909 161 L CB 1.775 43.827 42.059 -0.013 0.000 1.424 161 L HN 0.374 nan 8.230 nan 0.000 0.422 162 I N 1.927 122.501 120.570 0.008 0.000 2.493 162 I HA 0.530 4.700 4.170 -0.000 0.000 0.279 162 I C -0.697 175.417 176.117 -0.005 0.000 1.045 162 I CA -0.522 60.778 61.300 0.000 0.000 1.106 162 I CB 1.207 39.199 38.000 -0.014 0.000 1.216 162 I HN 0.489 nan 8.210 nan 0.000 0.459 163 c N 4.502 123.123 118.600 0.034 0.000 2.593 163 c HA 0.711 5.281 4.570 -0.000 0.000 0.409 163 c C 1.184 175.267 174.090 -0.011 0.000 1.304 163 c CA 0.208 56.557 56.329 0.033 0.000 2.007 163 c CB 0.145 42.703 42.510 0.080 0.000 2.614 163 c HN 0.929 nan 8.230 nan 0.000 0.585 164 T N 0.000 114.550 114.554 -0.007 0.000 3.816 164 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 164 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 164 T CB 0.000 68.853 68.868 -0.025 0.000 0.612 164 T HN 0.000 nan 8.240 nan 0.000 0.658