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 1mch_1_A DATA FIRST_RESID 1 DATA SEQUENCE PSALTQPPSA SGSLGQSVTI ScTGTSSDVG GYNYVSWYQQ HAGKAPKVII DATA SEQUENCE YEVNKRPSGV PDRFSGSKSG NTASLTVSGL QAEDEADYYc SSYEGSDNFV DATA SEQUENCE FGTGTKVTVL GQPKANPTVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADGSPVK AGVETTKPSK QSNNKYAASS YLSLTPEQWK SHRSYScQVT DATA SEQUENCE HEGSTVEKTV APTECS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.312 177.300 0.019 0.000 1.155 1 P CA 0.000 63.109 63.100 0.016 0.000 0.800 1 P CB 0.000 31.714 31.700 0.023 0.000 0.726 2 S N -0.261 115.454 115.700 0.024 0.000 2.964 2 S HA 0.263 4.733 4.470 -0.000 0.000 0.829 2 S C -0.007 174.617 174.600 0.041 0.000 0.843 2 S CA 0.146 58.363 58.200 0.028 0.000 1.458 2 S CB -1.008 62.204 63.200 0.020 0.000 1.044 2 S HN 0.886 nan 8.310 nan 0.000 0.490 3 A N 5.257 128.107 122.820 0.051 0.000 2.282 3 A HA 0.793 5.113 4.320 -0.000 0.000 0.319 3 A C 0.111 177.734 177.584 0.065 0.000 1.121 3 A CA -0.734 51.345 52.037 0.070 0.000 0.836 3 A CB 0.557 19.603 19.000 0.076 0.000 1.146 3 A HN 0.823 nan 8.150 nan 0.000 0.494 4 L N 1.038 122.305 121.223 0.074 0.000 2.367 4 L HA 0.259 4.598 4.340 -0.000 0.000 0.275 4 L C 0.404 177.315 176.870 0.068 0.000 1.129 4 L CA -0.182 54.692 54.840 0.057 0.000 0.839 4 L CB 0.582 42.661 42.059 0.033 0.000 1.133 4 L HN 0.630 nan 8.230 nan 0.000 0.453 5 T N 3.845 118.436 114.554 0.062 0.000 2.738 5 T HA 0.214 4.564 4.350 -0.000 0.000 0.293 5 T C 0.014 174.764 174.700 0.085 0.000 0.913 5 T CA -0.167 61.974 62.100 0.069 0.000 1.103 5 T CB 0.095 68.997 68.868 0.057 0.000 0.880 5 T HN 0.526 nan 8.240 nan 0.000 0.526 6 Q N 3.137 122.997 119.800 0.101 0.000 2.416 6 Q HA 0.482 4.822 4.340 -0.000 0.000 0.279 6 Q C -2.399 173.667 176.000 0.110 0.000 1.101 6 Q CA -2.401 53.478 55.803 0.127 0.000 0.830 6 Q CB 1.198 30.035 28.738 0.164 0.000 1.402 6 Q HN 0.371 nan 8.270 nan 0.000 0.445 7 P HA 0.092 nan 4.420 nan 0.000 0.275 7 P C -2.174 175.187 177.300 0.101 0.000 1.227 7 P CA -1.092 62.063 63.100 0.092 0.000 0.781 7 P CB 0.485 32.231 31.700 0.078 0.000 0.906 8 P HA 0.022 nan 4.420 nan 0.000 0.235 8 P C 0.297 177.646 177.300 0.081 0.000 1.177 8 P CA 0.673 63.825 63.100 0.087 0.000 0.785 8 P CB 0.711 32.458 31.700 0.078 0.000 0.885 9 S N -0.602 115.140 115.700 0.069 0.000 2.542 9 S HA 0.709 5.179 4.470 -0.000 0.000 0.293 9 S C -1.330 173.297 174.600 0.046 0.000 1.089 9 S CA -0.575 57.662 58.200 0.062 0.000 0.961 9 S CB 1.238 64.471 63.200 0.054 0.000 1.062 9 S HN 0.075 nan 8.310 nan 0.000 0.483 10 A N 3.072 125.913 122.820 0.035 0.000 2.984 10 A HA 0.588 4.908 4.320 -0.000 0.000 0.320 10 A C -0.478 177.099 177.584 -0.011 0.000 1.142 10 A CA -0.555 51.480 52.037 -0.002 0.000 0.772 10 A CB 0.412 19.393 19.000 -0.032 0.000 1.195 10 A HN 0.633 nan 8.150 nan 0.000 0.459 11 S N 0.693 116.393 115.700 0.001 0.000 2.499 11 S HA 0.668 5.138 4.470 -0.000 0.000 0.275 11 S C 0.621 175.212 174.600 -0.014 0.000 1.257 11 S CA 0.117 58.321 58.200 0.006 0.000 1.050 11 S CB 1.449 64.661 63.200 0.020 0.000 0.937 11 S HN 1.085 nan 8.310 nan 0.000 0.490 12 G N 0.926 109.715 108.800 -0.019 0.000 2.714 12 G HA2 0.631 4.591 3.960 -0.000 0.000 0.292 12 G HA3 0.631 4.591 3.960 -0.000 0.000 0.292 12 G C -0.981 173.908 174.900 -0.018 0.000 1.308 12 G CA -0.607 44.474 45.100 -0.032 0.000 0.964 12 G HN 0.618 nan 8.290 nan 0.000 0.484 13 S N -1.048 114.638 115.700 -0.023 0.000 2.651 13 S HA 0.453 4.923 4.470 -0.000 0.000 0.291 13 S C 0.343 174.926 174.600 -0.029 0.000 1.141 13 S CA -0.703 57.486 58.200 -0.017 0.000 1.027 13 S CB 0.914 64.106 63.200 -0.013 0.000 1.043 13 S HN 0.501 nan 8.310 nan 0.000 0.530 14 L N 3.503 124.711 121.223 -0.026 0.000 2.774 14 L HA 0.173 4.513 4.340 -0.000 0.000 0.279 14 L C 0.945 177.793 176.870 -0.037 0.000 1.137 14 L CA 0.794 55.613 54.840 -0.035 0.000 1.021 14 L CB -1.201 40.838 42.059 -0.034 0.000 1.366 14 L HN 1.097 nan 8.230 nan 0.000 0.471 15 G N 3.696 112.467 108.800 -0.048 0.000 2.473 15 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.289 15 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.289 15 G C -0.195 174.674 174.900 -0.051 0.000 1.084 15 G CA 0.305 45.373 45.100 -0.052 0.000 1.215 15 G HN 0.708 nan 8.290 nan 0.000 0.527 16 Q N -0.908 118.855 119.800 -0.062 0.000 3.074 16 Q HA 0.801 5.141 4.340 -0.000 0.000 0.208 16 Q C 0.291 176.242 176.000 -0.082 0.000 1.163 16 Q CA -0.009 55.758 55.803 -0.061 0.000 0.358 16 Q CB 1.519 30.227 28.738 -0.050 0.000 5.680 16 Q HN 0.596 nan 8.270 nan 0.000 0.297 17 S N -0.694 114.953 115.700 -0.089 0.000 2.588 17 S HA 0.644 5.114 4.470 -0.000 0.000 0.269 17 S C -2.000 172.526 174.600 -0.123 0.000 1.157 17 S CA -0.608 57.521 58.200 -0.119 0.000 0.824 17 S CB 1.812 64.948 63.200 -0.107 0.000 1.126 17 S HN 0.322 nan 8.310 nan 0.000 0.464 18 V N 0.733 120.549 119.914 -0.163 0.000 2.777 18 V HA 0.629 4.749 4.120 -0.000 0.000 0.306 18 V C -0.551 175.425 176.094 -0.197 0.000 1.112 18 V CA -0.738 61.464 62.300 -0.163 0.000 0.917 18 V CB 1.258 32.978 31.823 -0.172 0.000 1.018 18 V HN 0.738 nan 8.190 nan 0.000 0.426 19 T N 5.642 120.107 114.554 -0.149 0.000 2.743 19 T HA 0.723 5.073 4.350 -0.000 0.000 0.292 19 T C -0.323 174.299 174.700 -0.129 0.000 0.972 19 T CA 0.067 62.080 62.100 -0.144 0.000 0.967 19 T CB 0.398 69.216 68.868 -0.084 0.000 0.926 19 T HN 0.553 nan 8.240 nan 0.000 0.459 20 I N 2.745 123.194 120.570 -0.202 0.000 2.354 20 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 20 I C 0.466 176.600 176.117 0.028 0.000 0.989 20 I CA -0.398 60.848 61.300 -0.089 0.000 1.188 20 I CB 1.532 39.461 38.000 -0.120 0.000 1.342 20 I HN 0.415 nan 8.210 nan 0.000 0.457 21 S N 4.399 120.195 115.700 0.160 0.000 2.578 21 S HA 0.646 5.116 4.470 -0.000 0.000 0.283 21 S C -0.481 174.326 174.600 0.345 0.000 1.195 21 S CA -0.730 57.609 58.200 0.231 0.000 1.050 21 S CB 1.582 64.859 63.200 0.128 0.000 1.012 21 S HN 0.861 nan 8.310 nan 0.000 0.511 22 c N 2.492 121.292 118.600 0.333 0.000 2.516 22 c HA 0.779 5.349 4.570 -0.000 0.000 0.338 22 c C -0.524 173.633 174.090 0.111 0.000 1.132 22 c CA -0.208 56.224 56.329 0.172 0.000 1.310 22 c CB 0.169 42.669 42.510 -0.017 0.000 1.898 22 c HN 0.805 nan 8.230 nan 0.000 0.452 23 T N 4.437 119.037 114.554 0.077 0.000 2.861 23 T HA 0.837 5.187 4.350 -0.000 0.000 0.287 23 T C 0.463 175.189 174.700 0.043 0.000 1.003 23 T CA 0.210 62.346 62.100 0.061 0.000 0.977 23 T CB 1.765 70.670 68.868 0.061 0.000 0.996 23 T HN 1.219 nan 8.240 nan 0.000 0.448 24 G N 1.546 110.368 108.800 0.036 0.000 3.253 24 G HA2 0.720 4.680 3.960 -0.000 0.000 0.175 24 G HA3 0.720 4.680 3.960 -0.000 0.000 0.175 24 G C -0.718 174.195 174.900 0.023 0.000 1.098 24 G CA -0.431 44.686 45.100 0.029 0.000 0.790 24 G HN 0.697 nan 8.290 nan 0.000 0.648 25 T N -0.426 114.140 114.554 0.019 0.000 2.883 25 T HA 0.441 4.791 4.350 -0.000 0.000 0.284 25 T C 1.585 176.285 174.700 0.001 0.000 1.041 25 T CA 0.340 62.445 62.100 0.009 0.000 1.007 25 T CB 1.493 70.365 68.868 0.005 0.000 1.220 25 T HN 0.752 nan 8.240 nan 0.000 0.552 26 S N -0.183 115.507 115.700 -0.016 0.000 2.507 26 S HA -0.043 4.427 4.470 -0.000 0.000 0.235 26 S C 1.649 176.213 174.600 -0.059 0.000 0.988 26 S CA 0.764 58.938 58.200 -0.043 0.000 0.944 26 S CB -0.370 62.802 63.200 -0.047 0.000 0.762 26 S HN 0.420 nan 8.310 nan 0.000 0.526 27 S N 1.626 117.316 115.700 -0.016 0.000 2.558 27 S HA 0.121 4.590 4.470 -0.000 0.000 0.217 27 S C 0.842 175.524 174.600 0.137 0.000 0.975 27 S CA 0.692 58.907 58.200 0.025 0.000 0.912 27 S CB -0.018 63.187 63.200 0.008 0.000 0.776 27 S HN 0.971 nan 8.310 nan 0.000 0.526 28 D N -1.393 119.071 120.400 0.107 0.000 2.846 28 D HA 0.048 4.688 4.640 -0.000 0.000 0.200 28 D C 0.753 177.148 176.300 0.158 0.000 1.421 28 D CA -0.144 53.950 54.000 0.157 0.000 1.400 28 D CB -0.088 40.739 40.800 0.046 0.000 1.461 28 D HN 0.048 nan 8.370 nan 0.000 0.352 29 V N 0.321 120.282 119.914 0.077 0.000 3.499 29 V HA 0.562 4.682 4.120 -0.000 0.000 0.308 29 V C 1.256 177.376 176.094 0.044 0.000 1.319 29 V CA 1.120 63.458 62.300 0.064 0.000 1.194 29 V CB 0.307 32.156 31.823 0.043 0.000 1.072 29 V HN 0.605 nan 8.190 nan 0.000 0.426 30 G N -0.847 107.964 108.800 0.018 0.000 2.408 30 G HA2 0.145 4.105 3.960 -0.000 0.000 0.190 30 G HA3 0.145 4.105 3.960 -0.000 0.000 0.190 30 G C 1.259 176.082 174.900 -0.129 0.000 1.377 30 G CA 0.644 45.721 45.100 -0.039 0.000 0.690 30 G HN 0.430 nan 8.290 nan 0.000 1.014 31 G N -0.245 108.421 108.800 -0.224 0.000 2.426 31 G HA2 0.323 4.283 3.960 -0.000 0.000 0.214 31 G HA3 0.323 4.283 3.960 -0.000 0.000 0.214 31 G C 0.280 174.698 174.900 -0.804 0.000 1.156 31 G CA 0.562 45.296 45.100 -0.611 0.000 0.802 31 G HN 0.346 nan 8.290 nan 0.000 0.534 32 Y N -1.337 118.887 120.300 -0.127 0.000 2.524 32 Y HA 0.481 5.031 4.550 -0.000 0.000 0.347 32 Y C -0.678 175.125 175.900 -0.162 0.000 1.005 32 Y CA -1.772 56.177 58.100 -0.252 0.000 1.025 32 Y CB 1.214 39.474 38.460 -0.333 0.000 1.275 32 Y HN -0.172 nan 8.280 nan 0.000 0.460 33 N N 1.496 120.156 118.700 -0.067 0.000 3.250 33 N HA 0.155 4.895 4.740 -0.000 0.000 0.307 33 N C -1.283 174.375 175.510 0.247 0.000 1.355 33 N CA -0.070 53.014 53.050 0.058 0.000 1.192 33 N CB -0.140 38.359 38.487 0.020 0.000 1.478 33 N HN 0.483 nan 8.380 nan 0.000 0.543 34 Y N -0.649 119.704 120.300 0.088 0.000 2.629 34 Y HA 0.313 4.863 4.550 -0.000 0.000 0.282 34 Y C -0.080 175.864 175.900 0.074 0.000 0.994 34 Y CA -0.826 57.304 58.100 0.050 0.000 1.126 34 Y CB -0.060 38.424 38.460 0.040 0.000 1.187 34 Y HN -0.149 nan 8.280 nan 0.000 0.600 35 V N 0.609 120.626 119.914 0.173 0.000 2.432 35 V HA 0.462 4.582 4.120 -0.000 0.000 0.275 35 V C 0.419 176.512 176.094 -0.001 0.000 1.043 35 V CA -0.126 62.213 62.300 0.066 0.000 0.925 35 V CB 1.624 33.490 31.823 0.072 0.000 0.985 35 V HN 0.273 nan 8.190 nan 0.000 0.466 36 S N 3.310 118.920 115.700 -0.150 0.000 2.568 36 S HA 0.716 5.185 4.470 -0.000 0.000 0.302 36 S C -1.503 172.775 174.600 -0.536 0.000 1.082 36 S CA -0.512 57.522 58.200 -0.276 0.000 1.009 36 S CB 1.245 64.254 63.200 -0.319 0.000 1.069 36 S HN 0.614 nan 8.310 nan 0.000 0.500 37 W N 2.083 123.084 121.300 -0.499 0.000 2.785 37 W HA 0.583 5.243 4.660 -0.000 0.000 0.333 37 W C -1.503 174.723 176.519 -0.489 0.000 1.062 37 W CA -0.487 56.632 57.345 -0.376 0.000 1.233 37 W CB 1.000 30.435 29.460 -0.042 0.000 1.413 37 W HN 0.521 nan 8.180 nan 0.000 0.489 38 Y N 1.604 122.138 120.300 0.391 0.000 2.391 38 Y HA 0.349 4.899 4.550 -0.000 0.000 0.341 38 Y C 0.048 175.997 175.900 0.082 0.000 0.965 38 Y CA -1.448 56.785 58.100 0.222 0.000 1.067 38 Y CB 1.711 40.318 38.460 0.245 0.000 1.199 38 Y HN 0.245 nan 8.280 nan 0.000 0.450 39 Q N 3.608 123.411 119.800 0.006 0.000 2.314 39 Q HA 0.363 4.702 4.340 -0.000 0.000 0.259 39 Q C -1.336 174.491 176.000 -0.288 0.000 0.951 39 Q CA -0.736 54.830 55.803 -0.396 0.000 0.909 39 Q CB 1.749 30.199 28.738 -0.479 0.000 1.236 39 Q HN 0.881 nan 8.270 nan 0.000 0.444 40 Q N 3.221 122.827 119.800 -0.323 0.000 2.315 40 Q HA 0.307 4.647 4.340 -0.000 0.000 0.273 40 Q C -1.145 174.746 176.000 -0.181 0.000 1.053 40 Q CA -0.503 55.200 55.803 -0.166 0.000 0.817 40 Q CB 1.328 30.143 28.738 0.127 0.000 1.326 40 Q HN 0.630 nan 8.270 nan 0.000 0.423 41 H N 2.247 121.307 119.070 -0.016 0.000 3.676 41 H HA 0.682 5.238 4.556 -0.000 0.000 0.169 41 H C -0.509 174.829 175.328 0.016 0.000 1.513 41 H CA 0.308 56.347 56.048 -0.015 0.000 1.693 41 H CB 0.158 29.906 29.762 -0.024 0.000 1.222 41 H HN 0.713 nan 8.280 nan 0.000 0.628 42 A N 0.082 123.007 122.820 0.175 0.000 2.709 42 A HA 0.501 4.821 4.320 -0.000 0.000 0.332 42 A C 0.915 178.548 177.584 0.081 0.000 1.241 42 A CA 0.122 52.221 52.037 0.103 0.000 0.782 42 A CB -0.129 18.917 19.000 0.076 0.000 1.109 42 A HN 0.819 nan 8.150 nan 0.000 0.472 43 G N 0.792 109.637 108.800 0.075 0.000 2.234 43 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.260 43 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.260 43 G C 0.618 175.542 174.900 0.041 0.000 0.987 43 G CA 0.637 45.767 45.100 0.050 0.000 0.625 43 G HN 0.639 nan 8.290 nan 0.000 0.532 44 K N 0.955 121.391 120.400 0.060 0.000 2.149 44 K HA 0.617 4.937 4.320 -0.000 0.000 0.245 44 K C 0.994 177.606 176.600 0.019 0.000 1.024 44 K CA 0.307 56.625 56.287 0.051 0.000 0.899 44 K CB 0.383 32.946 32.500 0.104 0.000 1.038 44 K HN 0.742 nan 8.250 nan 0.000 0.496 45 A N 3.286 126.111 122.820 0.009 0.000 2.491 45 A HA 0.200 4.519 4.320 -0.000 0.000 0.261 45 A C -1.922 175.646 177.584 -0.027 0.000 1.101 45 A CA -0.736 51.293 52.037 -0.013 0.000 0.772 45 A CB -0.557 18.436 19.000 -0.011 0.000 1.043 45 A HN 0.318 nan 8.150 nan 0.000 0.501 46 P HA 0.307 nan 4.420 nan 0.000 0.262 46 P C -0.518 176.768 177.300 -0.023 0.000 1.579 46 P CA -0.631 62.444 63.100 -0.043 0.000 1.111 46 P CB 0.769 32.447 31.700 -0.037 0.000 1.386 47 K N 1.855 122.234 120.400 -0.035 0.000 2.440 47 K HA 0.192 4.512 4.320 -0.000 0.000 0.270 47 K C -0.401 176.257 176.600 0.096 0.000 0.980 47 K CA -0.072 56.208 56.287 -0.011 0.000 0.953 47 K CB 0.499 32.945 32.500 -0.090 0.000 0.925 47 K HN 0.169 nan 8.250 nan 0.000 0.497 48 V N 5.874 125.857 119.914 0.115 0.000 2.384 48 V HA 0.154 4.273 4.120 -0.000 0.000 0.287 48 V C 0.736 176.840 176.094 0.015 0.000 1.020 48 V CA -0.511 61.896 62.300 0.179 0.000 0.850 48 V CB 1.107 33.078 31.823 0.245 0.000 0.987 48 V HN 0.786 nan 8.190 nan 0.000 0.436 49 I N 2.881 123.439 120.570 -0.019 0.000 3.526 49 I HA 0.475 4.645 4.170 -0.000 0.000 0.294 49 I C 0.419 176.537 176.117 0.003 0.000 1.229 49 I CA 0.667 61.908 61.300 -0.097 0.000 1.408 49 I CB 0.313 38.133 38.000 -0.301 0.000 1.127 49 I HN 0.488 nan 8.210 nan 0.000 0.439 50 I N -1.688 118.930 120.570 0.080 0.000 2.644 50 I HA 0.390 4.560 4.170 -0.000 0.000 0.291 50 I C -0.043 176.180 176.117 0.176 0.000 1.180 50 I CA -1.018 60.371 61.300 0.148 0.000 1.040 50 I CB 1.672 39.764 38.000 0.154 0.000 1.255 50 I HN 0.145 nan 8.210 nan 0.000 0.422 51 Y N 3.207 123.520 120.300 0.021 0.000 2.507 51 Y HA 0.476 5.026 4.550 -0.000 0.000 0.263 51 Y C 0.241 176.153 175.900 0.019 0.000 1.093 51 Y CA 0.172 58.271 58.100 -0.002 0.000 1.285 51 Y CB 0.675 39.129 38.460 -0.010 0.000 1.115 51 Y HN 0.711 nan 8.280 nan 0.000 0.533 52 E N 0.787 120.798 120.200 -0.314 0.000 2.738 52 E HA 0.322 4.672 4.350 -0.000 0.000 0.347 52 E C 0.220 176.760 176.600 -0.101 0.000 1.077 52 E CA 0.074 56.221 56.400 -0.422 0.000 0.755 52 E CB 0.845 29.994 29.700 -0.918 0.000 1.576 52 E HN 0.165 nan 8.360 nan 0.000 0.379 53 V N 4.222 124.146 119.914 0.016 0.000 0.653 53 V HA -0.532 3.588 4.120 -0.000 0.000 0.092 53 V C 1.139 177.293 176.094 0.100 0.000 1.285 53 V CA 3.415 65.765 62.300 0.083 0.000 3.217 53 V CB -1.004 30.862 31.823 0.072 0.000 0.450 53 V HN 0.907 nan 8.190 nan 0.000 0.444 54 N N -0.785 117.959 118.700 0.073 0.000 2.368 54 N HA 0.151 4.890 4.740 -0.000 0.000 0.178 54 N C 0.619 176.192 175.510 0.104 0.000 1.076 54 N CA 0.369 53.466 53.050 0.079 0.000 0.889 54 N CB 0.032 38.553 38.487 0.057 0.000 1.040 54 N HN 0.640 nan 8.380 nan 0.000 0.463 55 K N 1.044 121.526 120.400 0.137 0.000 2.276 55 K HA 0.261 4.581 4.320 -0.000 0.000 0.283 55 K C -0.464 176.316 176.600 0.299 0.000 1.044 55 K CA -0.393 56.026 56.287 0.220 0.000 0.944 55 K CB 0.948 33.631 32.500 0.305 0.000 1.012 55 K HN 0.120 nan 8.250 nan 0.000 0.472 56 R N 2.908 123.510 120.500 0.170 0.000 2.457 56 R HA 0.277 4.617 4.340 -0.000 0.000 0.284 56 R C -1.975 174.324 176.300 -0.003 0.000 1.024 56 R CA -1.402 54.757 56.100 0.098 0.000 1.025 56 R CB -0.122 30.222 30.300 0.072 0.000 1.063 56 R HN 0.446 nan 8.270 nan 0.000 0.493 57 P HA -0.014 nan 4.420 nan 0.000 0.272 57 P C 0.114 177.367 177.300 -0.077 0.000 1.254 57 P CA -0.255 62.773 63.100 -0.119 0.000 0.795 57 P CB 0.400 32.040 31.700 -0.101 0.000 1.022 58 S N -1.344 114.305 115.700 -0.086 0.000 2.448 58 S HA -0.105 4.365 4.470 -0.000 0.000 0.247 58 S C 1.107 175.687 174.600 -0.035 0.000 1.033 58 S CA 1.148 59.312 58.200 -0.060 0.000 1.003 58 S CB -1.082 62.081 63.200 -0.061 0.000 0.786 58 S HN 0.942 nan 8.310 nan 0.000 0.495 59 G N -0.598 108.185 108.800 -0.029 0.000 2.269 59 G HA2 0.477 4.437 3.960 -0.000 0.000 0.297 59 G HA3 0.477 4.437 3.960 -0.000 0.000 0.297 59 G C -0.856 174.042 174.900 -0.004 0.000 1.340 59 G CA -0.402 44.693 45.100 -0.008 0.000 1.240 59 G HN 0.567 nan 8.290 nan 0.000 0.596 60 V N 2.094 122.024 119.914 0.028 0.000 4.415 60 V HA 0.201 4.321 4.120 -0.000 0.000 0.719 60 V C -1.191 175.009 176.094 0.178 0.000 2.114 60 V CA -0.689 61.651 62.300 0.067 0.000 3.163 60 V CB 0.011 31.825 31.823 -0.015 0.000 1.047 60 V HN 0.601 nan 8.190 nan 0.000 0.650 61 P HA -0.251 nan 4.420 nan 0.000 0.278 61 P C 0.192 177.542 177.300 0.083 0.000 1.627 61 P CA 2.199 65.351 63.100 0.087 0.000 1.508 61 P CB 0.067 31.809 31.700 0.070 0.000 0.504 62 D N -2.688 117.745 120.400 0.055 0.000 2.788 62 D HA 0.156 4.795 4.640 -0.000 0.000 0.289 62 D C 0.735 177.039 176.300 0.007 0.000 1.340 62 D CA -0.445 53.578 54.000 0.037 0.000 0.831 62 D CB 0.075 40.889 40.800 0.023 0.000 1.103 62 D HN 0.045 nan 8.370 nan 0.000 0.476 63 R N -0.377 120.130 120.500 0.011 0.000 2.287 63 R HA 0.231 4.571 4.340 -0.000 0.000 0.197 63 R C -0.239 175.935 176.300 -0.210 0.000 0.900 63 R CA -0.126 55.915 56.100 -0.098 0.000 1.052 63 R CB -0.474 29.754 30.300 -0.120 0.000 1.117 63 R HN 0.153 nan 8.270 nan 0.000 0.568 64 F N 3.036 122.965 119.950 -0.036 0.000 2.377 64 F HA 0.259 4.786 4.527 -0.000 0.000 0.360 64 F C 0.147 175.910 175.800 -0.062 0.000 1.147 64 F CA -0.164 57.806 58.000 -0.051 0.000 1.170 64 F CB 0.710 39.707 39.000 -0.005 0.000 1.339 64 F HN -0.151 nan 8.300 nan 0.000 0.552 65 S N 1.260 116.955 115.700 -0.008 0.000 2.526 65 S HA 0.940 5.410 4.470 -0.000 0.000 0.293 65 S C -0.208 174.336 174.600 -0.093 0.000 1.092 65 S CA -1.002 57.179 58.200 -0.032 0.000 0.980 65 S CB 1.979 65.148 63.200 -0.052 0.000 1.048 65 S HN 0.685 nan 8.310 nan 0.000 0.483 66 G N 0.649 109.416 108.800 -0.054 0.000 2.619 66 G HA2 0.744 4.704 3.960 -0.000 0.000 0.296 66 G HA3 0.744 4.704 3.960 -0.000 0.000 0.296 66 G C -1.176 173.724 174.900 -0.000 0.000 1.334 66 G CA -0.898 44.160 45.100 -0.070 0.000 0.934 66 G HN 1.138 nan 8.290 nan 0.000 0.476 67 S N -0.217 115.496 115.700 0.020 0.000 2.537 67 S HA 0.717 5.186 4.470 -0.000 0.000 0.270 67 S C -1.019 173.628 174.600 0.078 0.000 1.142 67 S CA -1.031 57.192 58.200 0.039 0.000 0.870 67 S CB 2.580 65.785 63.200 0.008 0.000 1.112 67 S HN 0.725 nan 8.310 nan 0.000 0.466 68 K N 0.073 120.514 120.400 0.069 0.000 2.267 68 K HA 0.705 5.025 4.320 -0.000 0.000 0.246 68 K C 0.214 176.841 176.600 0.044 0.000 0.954 68 K CA -0.630 55.700 56.287 0.071 0.000 0.824 68 K CB 2.135 34.676 32.500 0.068 0.000 1.167 68 K HN 0.589 nan 8.250 nan 0.000 0.431 69 S N 0.516 116.240 115.700 0.041 0.000 3.142 69 S HA 0.369 4.839 4.470 -0.000 0.000 0.223 69 S C 0.711 175.321 174.600 0.016 0.000 0.939 69 S CA 0.619 58.834 58.200 0.025 0.000 0.826 69 S CB 0.452 63.668 63.200 0.026 0.000 0.823 69 S HN 0.821 nan 8.310 nan 0.000 0.612 70 G N 0.787 109.597 108.800 0.018 0.000 2.691 70 G HA2 0.172 4.132 3.960 -0.000 0.000 0.169 70 G HA3 0.172 4.132 3.960 -0.000 0.000 0.169 70 G C 0.347 175.254 174.900 0.010 0.000 1.638 70 G CA 0.049 45.152 45.100 0.005 0.000 0.822 70 G HN 0.360 nan 8.290 nan 0.000 0.768 71 N N 0.847 119.555 118.700 0.014 0.000 2.467 71 N HA 0.177 4.917 4.740 -0.000 0.000 0.184 71 N C -0.279 175.254 175.510 0.038 0.000 1.106 71 N CA 0.460 53.522 53.050 0.020 0.000 0.892 71 N CB 0.413 38.908 38.487 0.014 0.000 0.969 71 N HN 0.236 nan 8.380 nan 0.000 0.454 72 T N -0.012 114.571 114.554 0.048 0.000 2.792 72 T HA 0.712 5.062 4.350 -0.000 0.000 0.280 72 T C -0.232 174.527 174.700 0.098 0.000 0.990 72 T CA -0.809 61.335 62.100 0.073 0.000 0.960 72 T CB 2.128 71.036 68.868 0.067 0.000 0.939 72 T HN 0.065 nan 8.240 nan 0.000 0.439 73 A N 2.629 125.539 122.820 0.149 0.000 2.281 73 A HA 0.913 5.233 4.320 -0.000 0.000 0.329 73 A C -0.151 177.604 177.584 0.285 0.000 1.122 73 A CA -0.756 51.419 52.037 0.229 0.000 0.850 73 A CB 0.761 19.943 19.000 0.304 0.000 1.207 73 A HN 0.913 nan 8.150 nan 0.000 0.495 74 S N 0.240 116.081 115.700 0.235 0.000 2.566 74 S HA 0.527 4.997 4.470 -0.000 0.000 0.273 74 S C -1.192 173.305 174.600 -0.172 0.000 1.157 74 S CA -0.478 57.760 58.200 0.063 0.000 0.938 74 S CB 1.054 64.263 63.200 0.015 0.000 1.087 74 S HN 0.810 nan 8.310 nan 0.000 0.474 75 L N 3.459 124.381 121.223 -0.501 0.000 2.295 75 L HA 0.512 4.852 4.340 -0.000 0.000 0.281 75 L C -0.550 176.046 176.870 -0.456 0.000 1.018 75 L CA -0.311 54.100 54.840 -0.714 0.000 0.841 75 L CB 1.199 42.363 42.059 -1.492 0.000 1.218 75 L HN 0.999 nan 8.230 nan 0.000 0.424 76 T N 1.566 115.935 114.554 -0.309 0.000 3.400 76 T HA 0.132 4.482 4.350 -0.000 0.000 0.364 76 T C 0.018 174.558 174.700 -0.265 0.000 1.636 76 T CA -0.363 61.593 62.100 -0.240 0.000 1.211 76 T CB 0.755 69.528 68.868 -0.157 0.000 1.180 76 T HN 0.317 nan 8.240 nan 0.000 0.730 77 V N 2.844 122.548 119.914 -0.350 0.000 2.415 77 V HA 0.418 4.537 4.120 -0.000 0.000 0.267 77 V C 0.173 176.045 176.094 -0.369 0.000 1.042 77 V CA -0.021 62.001 62.300 -0.463 0.000 1.000 77 V CB 0.588 32.038 31.823 -0.623 0.000 1.015 77 V HN 0.824 nan 8.190 nan 0.000 0.478 78 S N 5.150 120.649 115.700 -0.335 0.000 2.508 78 S HA 0.678 5.148 4.470 -0.000 0.000 0.284 78 S C 0.485 174.958 174.600 -0.212 0.000 1.192 78 S CA 0.291 58.356 58.200 -0.225 0.000 1.070 78 S CB 0.942 64.042 63.200 -0.166 0.000 1.004 78 S HN 2.361 nan 8.310 nan 0.000 0.493 79 G N 4.223 112.932 108.800 -0.152 0.000 2.415 79 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.283 79 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.283 79 G C -0.289 174.540 174.900 -0.118 0.000 1.014 79 G CA -0.569 44.462 45.100 -0.115 0.000 1.323 79 G HN 0.599 nan 8.290 nan 0.000 0.502 80 L N 0.325 121.482 121.223 -0.111 0.000 2.559 80 L HA 0.082 4.421 4.340 -0.000 0.000 0.282 80 L C 1.608 178.442 176.870 -0.060 0.000 1.232 80 L CA 1.078 55.862 54.840 -0.094 0.000 0.885 80 L CB 0.767 42.779 42.059 -0.077 0.000 1.131 80 L HN 0.739 nan 8.230 nan 0.000 0.498 81 Q N 2.662 122.439 119.800 -0.038 0.000 2.387 81 Q HA 0.297 4.637 4.340 -0.000 0.000 0.212 81 Q C 1.130 177.118 176.000 -0.020 0.000 0.925 81 Q CA 0.951 56.745 55.803 -0.015 0.000 0.901 81 Q CB 0.389 29.140 28.738 0.023 0.000 1.020 81 Q HN 0.918 nan 8.270 nan 0.000 0.545 82 A N -0.454 122.358 122.820 -0.014 0.000 2.986 82 A HA -0.254 4.066 4.320 -0.000 0.000 0.207 82 A C 1.411 178.978 177.584 -0.028 0.000 0.676 82 A CA 0.905 52.913 52.037 -0.047 0.000 1.852 82 A CB -1.772 17.171 19.000 -0.096 0.000 0.993 82 A HN 0.282 nan 8.150 nan 0.000 0.644 83 E N 1.623 121.828 120.200 0.008 0.000 2.077 83 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 83 E C 1.078 177.762 176.600 0.140 0.000 0.989 83 E CA 1.393 57.815 56.400 0.036 0.000 0.800 83 E CB -0.299 29.449 29.700 0.080 0.000 0.746 83 E HN 0.791 nan 8.360 nan 0.000 0.452 84 D N 1.403 121.931 120.400 0.213 0.000 2.384 84 D HA -0.125 4.515 4.640 -0.000 0.000 0.222 84 D C -0.070 176.433 176.300 0.338 0.000 0.976 84 D CA 0.430 54.646 54.000 0.360 0.000 0.915 84 D CB -0.329 40.700 40.800 0.383 0.000 0.896 84 D HN 0.266 nan 8.370 nan 0.000 0.523 85 E N 0.861 121.177 120.200 0.194 0.000 2.481 85 E HA 0.222 4.572 4.350 -0.000 0.000 0.240 85 E C -0.090 176.661 176.600 0.250 0.000 1.193 85 E CA 0.292 56.795 56.400 0.172 0.000 0.955 85 E CB 0.192 29.930 29.700 0.063 0.000 1.006 85 E HN 0.225 nan 8.360 nan 0.000 0.483 86 A N 4.035 127.019 122.820 0.274 0.000 2.601 86 A HA 0.275 4.595 4.320 -0.000 0.000 0.291 86 A C -1.399 176.224 177.584 0.065 0.000 1.075 86 A CA -0.991 51.135 52.037 0.149 0.000 0.671 86 A CB 1.236 20.179 19.000 -0.094 0.000 1.277 86 A HN 0.400 nan 8.150 nan 0.000 0.417 87 D N 1.298 121.632 120.400 -0.110 0.000 2.316 87 D HA 0.395 5.034 4.640 -0.000 0.000 0.245 87 D C -1.396 174.610 176.300 -0.491 0.000 1.171 87 D CA 0.705 54.549 54.000 -0.260 0.000 0.856 87 D CB 0.596 41.173 40.800 -0.373 0.000 1.090 87 D HN 0.381 nan 8.370 nan 0.000 0.476 88 Y N 1.878 122.036 120.300 -0.237 0.000 2.491 88 Y HA 0.199 4.749 4.550 -0.000 0.000 0.334 88 Y C -0.314 175.618 175.900 0.054 0.000 0.969 88 Y CA -0.861 57.254 58.100 0.024 0.000 1.241 88 Y CB 0.377 38.977 38.460 0.235 0.000 1.105 88 Y HN 0.237 nan 8.280 nan 0.000 0.503 89 Y N 1.814 122.361 120.300 0.412 0.000 2.323 89 Y HA 0.480 5.030 4.550 -0.000 0.000 0.331 89 Y C 0.797 176.786 175.900 0.149 0.000 1.092 89 Y CA -1.501 56.784 58.100 0.308 0.000 1.150 89 Y CB 0.672 39.337 38.460 0.342 0.000 1.200 89 Y HN 0.622 nan 8.280 nan 0.000 0.472 90 c N 0.425 118.952 118.600 -0.121 0.000 2.325 90 c HA 0.957 5.527 4.570 -0.000 0.000 0.370 90 c C 0.233 174.163 174.090 -0.267 0.000 1.217 90 c CA -0.498 55.386 56.329 -0.742 0.000 2.254 90 c CB 0.836 42.496 42.510 -1.416 0.000 2.282 90 c HN 0.989 nan 8.230 nan 0.000 0.564 91 S N 0.036 115.474 115.700 -0.437 0.000 2.656 91 S HA 0.925 5.395 4.470 -0.000 0.000 0.273 91 S C -0.878 173.599 174.600 -0.205 0.000 1.168 91 S CA 0.165 58.118 58.200 -0.411 0.000 0.817 91 S CB 1.296 64.057 63.200 -0.731 0.000 1.146 91 S HN 2.511 nan 8.310 nan 0.000 0.475 92 S N 0.053 115.715 115.700 -0.064 0.000 2.565 92 S HA 0.500 4.970 4.470 -0.000 0.000 0.274 92 S C -1.736 172.873 174.600 0.015 0.000 1.144 92 S CA -0.865 57.379 58.200 0.073 0.000 0.849 92 S CB 0.375 63.600 63.200 0.042 0.000 1.103 92 S HN 1.242 nan 8.310 nan 0.000 0.455 93 Y N 1.526 121.628 120.300 -0.330 0.000 2.442 93 Y HA 0.375 4.925 4.550 -0.000 0.000 0.330 93 Y C 1.356 176.871 175.900 -0.641 0.000 1.129 93 Y CA -0.113 57.425 58.100 -0.936 0.000 1.365 93 Y CB 1.000 38.880 38.460 -0.967 0.000 1.233 93 Y HN 0.983 nan 8.280 nan 0.000 0.529 94 E N 3.259 122.995 120.200 -0.774 0.000 2.170 94 E HA 0.252 4.602 4.350 -0.000 0.000 0.191 94 E C 0.554 176.755 176.600 -0.665 0.000 0.981 94 E CA 0.763 56.855 56.400 -0.513 0.000 0.830 94 E CB 0.060 29.557 29.700 -0.339 0.000 0.775 94 E HN 1.011 nan 8.360 nan 0.000 0.470 95 G N -0.288 107.689 108.800 -1.372 0.000 2.479 95 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.686 95 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.686 95 G C 0.036 174.541 174.900 -0.658 0.000 1.295 95 G CA -0.456 44.044 45.100 -1.000 0.000 0.922 95 G HN 0.476 nan 8.290 nan 0.000 0.582 96 S N -0.573 114.927 115.700 -0.334 0.000 3.420 96 S HA -0.222 4.248 4.470 -0.000 0.000 0.367 96 S C 0.911 175.468 174.600 -0.072 0.000 1.063 96 S CA 1.911 60.032 58.200 -0.131 0.000 1.073 96 S CB -1.324 61.820 63.200 -0.093 0.000 0.905 96 S HN 2.344 nan 8.310 nan 0.000 0.485 97 D N -0.752 119.633 120.400 -0.026 0.000 2.078 97 D HA -0.180 4.460 4.640 -0.000 0.000 0.169 97 D C -0.104 176.292 176.300 0.160 0.000 1.364 97 D CA 2.076 56.185 54.000 0.182 0.000 1.286 97 D CB -1.755 39.129 40.800 0.141 0.000 1.274 97 D HN 0.960 nan 8.370 nan 0.000 0.522 98 N N 0.317 118.997 118.700 -0.034 0.000 2.525 98 N HA 0.450 5.190 4.740 -0.000 0.000 0.271 98 N C -0.703 174.726 175.510 -0.135 0.000 1.194 98 N CA -0.038 53.022 53.050 0.016 0.000 0.964 98 N CB 0.382 38.867 38.487 -0.002 0.000 1.126 98 N HN -0.029 nan 8.380 nan 0.000 0.452 99 F N 0.722 120.717 119.950 0.075 0.000 2.444 99 F HA 0.444 4.971 4.527 -0.000 0.000 0.342 99 F C -0.124 175.713 175.800 0.063 0.000 1.121 99 F CA -0.946 57.087 58.000 0.054 0.000 0.997 99 F CB 1.597 40.624 39.000 0.046 0.000 1.130 99 F HN 0.203 nan 8.300 nan 0.000 0.454 100 V N 4.936 124.918 119.914 0.113 0.000 2.483 100 V HA 0.457 4.577 4.120 -0.000 0.000 0.295 100 V C -0.713 175.417 176.094 0.060 0.000 1.035 100 V CA -0.680 61.698 62.300 0.130 0.000 0.896 100 V CB 1.599 33.452 31.823 0.050 0.000 0.986 100 V HN 0.516 nan 8.190 nan 0.000 0.447 101 F N 1.997 121.985 119.950 0.062 0.000 2.575 101 F HA 0.763 5.290 4.527 -0.000 0.000 0.330 101 F C 0.902 176.724 175.800 0.037 0.000 1.056 101 F CA -0.417 57.614 58.000 0.052 0.000 0.964 101 F CB 1.684 40.698 39.000 0.023 0.000 1.258 101 F HN 0.550 nan 8.300 nan 0.000 0.484 102 G N 0.349 109.321 108.800 0.286 0.000 2.476 102 G HA2 0.438 4.398 3.960 -0.000 0.000 0.286 102 G HA3 0.438 4.398 3.960 -0.000 0.000 0.286 102 G C -0.451 174.607 174.900 0.263 0.000 1.177 102 G CA -0.365 44.856 45.100 0.202 0.000 0.870 102 G HN 0.520 nan 8.290 nan 0.000 0.528 103 T N -0.145 114.532 114.554 0.206 0.000 2.802 103 T HA 0.386 4.736 4.350 -0.000 0.000 0.305 103 T C 1.192 176.049 174.700 0.261 0.000 1.053 103 T CA 0.650 62.868 62.100 0.197 0.000 1.058 103 T CB 0.769 69.718 68.868 0.134 0.000 0.988 103 T HN 0.704 nan 8.240 nan 0.000 0.539 104 G N 2.334 111.269 108.800 0.225 0.000 2.327 104 G HA2 0.404 4.364 3.960 -0.000 0.000 0.278 104 G HA3 0.404 4.364 3.960 -0.000 0.000 0.278 104 G C 0.331 175.327 174.900 0.160 0.000 1.145 104 G CA -0.417 44.830 45.100 0.244 0.000 1.097 104 G HN 0.775 nan 8.290 nan 0.000 0.430 105 T N -0.218 114.397 114.554 0.102 0.000 2.807 105 T HA 0.834 5.184 4.350 -0.000 0.000 0.277 105 T C -0.450 174.272 174.700 0.035 0.000 1.006 105 T CA -1.062 61.069 62.100 0.051 0.000 1.006 105 T CB 2.544 71.434 68.868 0.037 0.000 1.274 105 T HN 0.557 nan 8.240 nan 0.000 0.569 106 K N 0.302 120.751 120.400 0.081 0.000 2.669 106 K HA 0.369 4.689 4.320 -0.000 0.000 0.274 106 K C -1.822 174.855 176.600 0.128 0.000 1.057 106 K CA -0.696 55.656 56.287 0.108 0.000 1.001 106 K CB 1.325 33.880 32.500 0.092 0.000 1.384 106 K HN 0.815 nan 8.250 nan 0.000 0.418 107 V N 0.704 120.723 119.914 0.175 0.000 2.394 107 V HA 0.632 4.752 4.120 -0.000 0.000 0.282 107 V C -0.457 175.708 176.094 0.117 0.000 1.031 107 V CA -0.110 62.267 62.300 0.128 0.000 0.881 107 V CB 1.487 33.371 31.823 0.101 0.000 0.982 107 V HN 0.668 nan 8.190 nan 0.000 0.451 108 T N 5.354 119.957 114.554 0.081 0.000 2.749 108 T HA 0.483 4.833 4.350 -0.000 0.000 0.287 108 T C -0.193 174.545 174.700 0.064 0.000 0.970 108 T CA -0.143 62.008 62.100 0.085 0.000 0.980 108 T CB 1.203 70.123 68.868 0.087 0.000 0.924 108 T HN 0.697 nan 8.240 nan 0.000 0.456 109 V N 6.407 126.362 119.914 0.067 0.000 2.334 109 V HA 0.314 4.434 4.120 -0.000 0.000 0.267 109 V C -0.058 176.062 176.094 0.043 0.000 1.040 109 V CA -0.587 61.735 62.300 0.037 0.000 0.866 109 V CB 0.452 32.289 31.823 0.024 0.000 1.019 109 V HN 0.646 nan 8.190 nan 0.000 0.468 110 L N 3.407 124.651 121.223 0.034 0.000 2.399 110 L HA 0.739 5.079 4.340 -0.000 0.000 0.265 110 L C 1.227 178.115 176.870 0.029 0.000 1.089 110 L CA 0.767 55.636 54.840 0.048 0.000 0.802 110 L CB 1.036 43.120 42.059 0.043 0.000 1.180 110 L HN 0.816 nan 8.230 nan 0.000 0.454 111 G N 0.676 109.504 108.800 0.048 0.000 2.246 111 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.273 111 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.273 111 G C 0.008 174.912 174.900 0.006 0.000 1.055 111 G CA -0.092 45.029 45.100 0.035 0.000 0.851 111 G HN 0.589 nan 8.290 nan 0.000 0.500 112 Q N -0.137 119.651 119.800 -0.021 0.000 2.259 112 Q HA 0.550 4.890 4.340 -0.000 0.000 0.246 112 Q C -2.027 173.933 176.000 -0.065 0.000 0.920 112 Q CA -1.720 54.006 55.803 -0.129 0.000 0.895 112 Q CB 0.836 29.361 28.738 -0.355 0.000 1.220 112 Q HN 0.278 nan 8.270 nan 0.000 0.439 113 P HA 0.106 nan 4.420 nan 0.000 0.274 113 P C -1.115 176.271 177.300 0.143 0.000 1.256 113 P CA -0.437 62.687 63.100 0.040 0.000 0.795 113 P CB 0.612 32.323 31.700 0.018 0.000 1.038 114 K N 0.554 121.078 120.400 0.207 0.000 2.235 114 K HA 0.689 5.009 4.320 -0.000 0.000 0.266 114 K C -0.769 175.978 176.600 0.245 0.000 0.980 114 K CA -0.589 55.885 56.287 0.312 0.000 0.849 114 K CB 1.554 34.210 32.500 0.260 0.000 1.098 114 K HN 0.440 nan 8.250 nan 0.000 0.445 115 A N 3.383 126.383 122.820 0.300 0.000 2.303 115 A HA 0.372 4.692 4.320 -0.000 0.000 0.320 115 A C -0.744 176.933 177.584 0.155 0.000 1.192 115 A CA -0.745 51.410 52.037 0.197 0.000 0.821 115 A CB 0.521 19.622 19.000 0.169 0.000 1.188 115 A HN 0.784 nan 8.150 nan 0.000 0.492 116 N N 1.964 120.728 118.700 0.107 0.000 2.498 116 N HA 0.587 5.327 4.740 -0.000 0.000 0.287 116 N C -2.645 172.843 175.510 -0.037 0.000 1.097 116 N CA -1.029 52.045 53.050 0.040 0.000 0.973 116 N CB 1.069 39.622 38.487 0.110 0.000 1.153 116 N HN 0.407 nan 8.380 nan 0.000 0.472 117 P HA 0.178 nan 4.420 nan 0.000 0.277 117 P C -1.114 176.159 177.300 -0.045 0.000 1.240 117 P CA -0.449 62.584 63.100 -0.113 0.000 0.798 117 P CB 0.614 32.141 31.700 -0.289 0.000 0.979 118 T N -1.099 113.455 114.554 0.000 0.000 2.733 118 T HA 0.405 4.755 4.350 -0.000 0.000 0.294 118 T C -0.080 174.609 174.700 -0.018 0.000 0.956 118 T CA -0.681 61.416 62.100 -0.005 0.000 0.987 118 T CB 0.126 69.003 68.868 0.015 0.000 0.920 118 T HN 0.033 nan 8.240 nan 0.000 0.470 119 V N 4.842 124.724 119.914 -0.054 0.000 2.333 119 V HA 0.468 4.588 4.120 -0.000 0.000 0.274 119 V C 0.446 176.486 176.094 -0.090 0.000 1.028 119 V CA -0.725 61.528 62.300 -0.079 0.000 0.851 119 V CB 0.816 32.569 31.823 -0.116 0.000 1.000 119 V HN 1.126 nan 8.190 nan 0.000 0.456 120 T N 4.437 118.948 114.554 -0.071 0.000 2.791 120 T HA 0.649 4.999 4.350 -0.000 0.000 0.288 120 T C -0.647 173.900 174.700 -0.256 0.000 0.999 120 T CA -0.470 61.512 62.100 -0.197 0.000 0.952 120 T CB 1.529 70.331 68.868 -0.110 0.000 0.938 120 T HN 0.399 nan 8.240 nan 0.000 0.444 121 L N 4.026 125.016 121.223 -0.388 0.000 2.322 121 L HA 0.716 5.056 4.340 -0.000 0.000 0.281 121 L C -1.452 175.178 176.870 -0.399 0.000 1.014 121 L CA -1.068 53.643 54.840 -0.216 0.000 0.815 121 L CB 1.082 43.060 42.059 -0.134 0.000 1.247 121 L HN 0.612 nan 8.230 nan 0.000 0.421 122 F N 3.792 123.787 119.950 0.075 0.000 2.523 122 F HA 0.624 5.151 4.527 -0.000 0.000 0.329 122 F C -1.932 173.892 175.800 0.041 0.000 1.061 122 F CA -2.283 55.747 58.000 0.050 0.000 0.967 122 F CB 0.769 39.782 39.000 0.021 0.000 1.218 122 F HN 0.364 nan 8.300 nan 0.000 0.480 123 P HA 0.207 nan 4.420 nan 0.000 0.274 123 P C -2.633 174.575 177.300 -0.154 0.000 1.246 123 P CA -1.276 61.808 63.100 -0.028 0.000 0.795 123 P CB -0.205 31.522 31.700 0.045 0.000 1.006 124 P HA 0.068 nan 4.420 nan 0.000 0.276 124 P C -0.336 176.809 177.300 -0.258 0.000 1.230 124 P CA -0.021 62.834 63.100 -0.408 0.000 0.776 124 P CB 0.390 31.691 31.700 -0.666 0.000 0.888 125 S N 1.164 116.765 115.700 -0.165 0.000 2.614 125 S HA 0.193 4.663 4.470 -0.000 0.000 0.265 125 S C 0.578 175.126 174.600 -0.085 0.000 1.303 125 S CA -0.626 57.515 58.200 -0.098 0.000 1.000 125 S CB 0.187 63.338 63.200 -0.082 0.000 0.935 125 S HN 0.334 nan 8.310 nan 0.000 0.551 126 S N 1.279 116.951 115.700 -0.046 0.000 4.120 126 S HA 0.260 4.730 4.470 -0.000 0.000 0.196 126 S C 0.209 174.791 174.600 -0.031 0.000 1.447 126 S CA -0.459 57.725 58.200 -0.028 0.000 0.939 126 S CB -0.844 62.353 63.200 -0.005 0.000 1.496 126 S HN 0.808 nan 8.310 nan 0.000 0.460 127 E N 0.143 120.316 120.200 -0.045 0.000 2.714 127 E HA 0.056 4.406 4.350 -0.000 0.000 0.240 127 E C 1.320 177.887 176.600 -0.055 0.000 1.102 127 E CA -0.232 56.141 56.400 -0.046 0.000 1.758 127 E CB -0.042 29.626 29.700 -0.052 0.000 2.849 127 E HN 0.260 nan 8.360 nan 0.000 1.071 128 E N 0.951 121.105 120.200 -0.076 0.000 2.076 128 E HA -0.035 4.315 4.350 -0.000 0.000 0.190 128 E C 1.881 178.431 176.600 -0.083 0.000 0.979 128 E CA 0.744 57.089 56.400 -0.092 0.000 0.807 128 E CB 0.262 29.883 29.700 -0.132 0.000 0.761 128 E HN 0.153 nan 8.360 nan 0.000 0.454 129 L N 0.702 121.878 121.223 -0.080 0.000 2.240 129 L HA -0.117 4.223 4.340 -0.000 0.000 0.211 129 L C 2.366 179.224 176.870 -0.021 0.000 1.106 129 L CA 0.628 55.436 54.840 -0.053 0.000 0.793 129 L CB -0.125 41.906 42.059 -0.047 0.000 0.927 129 L HN 0.036 nan 8.230 nan 0.000 0.446 130 Q N -0.131 119.655 119.800 -0.024 0.000 2.389 130 Q HA 0.028 4.368 4.340 -0.000 0.000 0.204 130 Q C 2.084 178.074 176.000 -0.017 0.000 0.944 130 Q CA 1.107 56.902 55.803 -0.014 0.000 0.908 130 Q CB 0.143 28.873 28.738 -0.015 0.000 1.002 130 Q HN 0.512 nan 8.270 nan 0.000 0.493 131 A N 0.998 123.801 122.820 -0.028 0.000 2.238 131 A HA 0.023 4.343 4.320 -0.000 0.000 0.210 131 A C 0.247 177.816 177.584 -0.024 0.000 1.179 131 A CA -0.049 51.971 52.037 -0.029 0.000 0.827 131 A CB -0.151 18.824 19.000 -0.042 0.000 0.856 131 A HN 0.429 nan 8.150 nan 0.000 0.488 132 N N -0.228 118.461 118.700 -0.020 0.000 2.568 132 N HA -0.164 4.576 4.740 -0.000 0.000 0.277 132 N C -0.678 174.819 175.510 -0.020 0.000 1.200 132 N CA 1.402 54.446 53.050 -0.010 0.000 0.702 132 N CB -0.738 37.750 38.487 0.002 0.000 0.889 132 N HN 0.811 nan 8.380 nan 0.000 0.546 133 K N -0.871 119.507 120.400 -0.037 0.000 2.660 133 K HA 0.774 5.094 4.320 -0.000 0.000 0.285 133 K C -1.889 174.653 176.600 -0.097 0.000 0.997 133 K CA -0.747 55.507 56.287 -0.055 0.000 0.861 133 K CB 0.960 33.423 32.500 -0.061 0.000 1.469 133 K HN 0.327 nan 8.250 nan 0.000 0.395 134 A N 0.928 123.677 122.820 -0.119 0.000 2.488 134 A HA 0.755 5.075 4.320 -0.000 0.000 0.295 134 A C -1.330 176.132 177.584 -0.203 0.000 1.045 134 A CA -0.552 51.356 52.037 -0.215 0.000 0.703 134 A CB 1.978 20.837 19.000 -0.234 0.000 1.271 134 A HN 0.689 nan 8.150 nan 0.000 0.400 135 T N 2.080 116.493 114.554 -0.235 0.000 3.041 135 T HA 0.638 4.987 4.350 -0.000 0.000 0.321 135 T C -0.834 173.772 174.700 -0.157 0.000 1.184 135 T CA -0.536 61.463 62.100 -0.169 0.000 1.050 135 T CB 1.188 69.978 68.868 -0.131 0.000 1.159 135 T HN 1.127 nan 8.240 nan 0.000 0.469 136 L N -0.210 120.964 121.223 -0.082 0.000 2.409 136 L HA 0.919 5.259 4.340 -0.000 0.000 0.272 136 L C -0.844 176.219 176.870 0.322 0.000 0.980 136 L CA -1.356 53.542 54.840 0.097 0.000 0.826 136 L CB 1.476 43.612 42.059 0.128 0.000 1.268 136 L HN 0.330 nan 8.230 nan 0.000 0.407 137 V N 1.786 121.901 119.914 0.334 0.000 2.432 137 V HA 0.202 4.322 4.120 -0.000 0.000 0.275 137 V C 0.066 176.456 176.094 0.494 0.000 1.043 137 V CA -0.253 62.273 62.300 0.378 0.000 0.925 137 V CB 1.521 33.428 31.823 0.140 0.000 0.985 137 V HN 0.951 nan 8.190 nan 0.000 0.466 138 c N 7.368 126.215 118.600 0.411 0.000 2.239 138 c HA 0.475 5.045 4.570 -0.000 0.000 0.323 138 c C -0.000 174.194 174.090 0.173 0.000 1.205 138 c CA -0.711 55.710 56.329 0.154 0.000 1.584 138 c CB -0.707 41.677 42.510 -0.211 0.000 2.201 138 c HN 0.891 nan 8.230 nan 0.000 0.475 139 L N 6.571 127.924 121.223 0.218 0.000 2.305 139 L HA 0.544 4.884 4.340 -0.000 0.000 0.281 139 L C -0.927 176.005 176.870 0.102 0.000 1.085 139 L CA -0.089 54.866 54.840 0.193 0.000 0.813 139 L CB 1.013 43.250 42.059 0.296 0.000 1.157 139 L HN 0.600 nan 8.230 nan 0.000 0.436 140 I N 3.973 124.603 120.570 0.101 0.000 2.437 140 I HA 0.258 4.428 4.170 -0.000 0.000 0.279 140 I C 0.049 176.307 176.117 0.234 0.000 1.028 140 I CA 0.213 61.543 61.300 0.049 0.000 1.142 140 I CB 1.548 39.478 38.000 -0.117 0.000 1.266 140 I HN 0.367 nan 8.210 nan 0.000 0.461 141 S N 2.924 118.744 115.700 0.201 0.000 2.608 141 S HA 0.332 4.802 4.470 -0.000 0.000 0.291 141 S C -0.283 174.488 174.600 0.285 0.000 1.146 141 S CA -0.611 57.729 58.200 0.232 0.000 1.043 141 S CB 0.874 64.153 63.200 0.132 0.000 1.037 141 S HN 0.883 nan 8.310 nan 0.000 0.520 142 D N 0.560 121.081 120.400 0.202 0.000 2.781 142 D HA -0.240 4.400 4.640 -0.000 0.000 0.221 142 D C -0.231 176.170 176.300 0.170 0.000 1.224 142 D CA 0.806 54.880 54.000 0.123 0.000 0.625 142 D CB -2.016 38.825 40.800 0.067 0.000 0.987 142 D HN 0.336 nan 8.370 nan 0.000 0.402 143 F N -2.058 117.931 119.950 0.064 0.000 2.425 143 F HA 0.734 5.261 4.527 -0.000 0.000 0.331 143 F C -0.614 175.342 175.800 0.260 0.000 1.085 143 F CA -1.846 56.158 58.000 0.007 0.000 1.028 143 F CB 1.296 40.139 39.000 -0.262 0.000 1.177 143 F HN -0.034 nan 8.300 nan 0.000 0.487 144 Y N 3.304 123.735 120.300 0.217 0.000 2.492 144 Y HA 0.599 5.149 4.550 -0.000 0.000 0.346 144 Y C -2.895 173.246 175.900 0.402 0.000 0.997 144 Y CA -2.696 55.566 58.100 0.270 0.000 1.025 144 Y CB 2.597 41.165 38.460 0.180 0.000 1.263 144 Y HN 0.465 nan 8.280 nan 0.000 0.454 145 P HA 0.192 nan 4.420 nan 0.000 0.273 145 P C -0.429 176.720 177.300 -0.252 0.000 1.250 145 P CA -0.074 62.690 63.100 -0.560 0.000 0.793 145 P CB 0.694 32.106 31.700 -0.481 0.000 1.011 146 G N 0.142 108.455 108.800 -0.811 0.000 3.213 146 G HA2 0.449 4.409 3.960 -0.000 0.000 0.263 146 G HA3 0.449 4.409 3.960 -0.000 0.000 0.263 146 G C -0.393 174.336 174.900 -0.285 0.000 0.829 146 G CA 0.075 44.511 45.100 -1.108 0.000 1.983 146 G HN 0.592 nan 8.290 nan 0.000 0.616 147 A N 0.571 123.450 122.820 0.098 0.000 2.437 147 A HA 0.759 5.079 4.320 -0.000 0.000 0.293 147 A C -1.333 176.358 177.584 0.179 0.000 1.038 147 A CA -0.483 51.599 52.037 0.075 0.000 0.708 147 A CB 2.223 21.198 19.000 -0.042 0.000 1.251 147 A HN 0.733 nan 8.150 nan 0.000 0.409 148 V N 1.552 121.497 119.914 0.051 0.000 2.969 148 V HA 0.729 4.849 4.120 -0.000 0.000 0.304 148 V C -0.744 175.319 176.094 -0.052 0.000 1.192 148 V CA -0.214 62.041 62.300 -0.075 0.000 0.962 148 V CB 2.962 34.565 31.823 -0.367 0.000 1.045 148 V HN 1.195 nan 8.190 nan 0.000 0.428 149 T N 1.908 116.426 114.554 -0.061 0.000 2.864 149 T HA 0.651 5.001 4.350 -0.000 0.000 0.310 149 T C -0.613 174.057 174.700 -0.050 0.000 1.040 149 T CA -0.570 61.506 62.100 -0.039 0.000 0.977 149 T CB 1.188 70.041 68.868 -0.025 0.000 0.976 149 T HN 0.364 nan 8.240 nan 0.000 0.459 150 V N 2.317 122.208 119.914 -0.037 0.000 2.649 150 V HA 0.789 4.909 4.120 -0.000 0.000 0.292 150 V C 0.472 176.570 176.094 0.007 0.000 1.055 150 V CA -0.460 61.810 62.300 -0.050 0.000 1.023 150 V CB 0.877 32.685 31.823 -0.026 0.000 0.992 150 V HN 1.221 nan 8.190 nan 0.000 0.480 151 A N 3.821 126.624 122.820 -0.028 0.000 2.549 151 A HA 0.815 5.135 4.320 -0.000 0.000 0.297 151 A C -1.844 175.771 177.584 0.051 0.000 1.061 151 A CA -0.628 51.450 52.037 0.069 0.000 0.690 151 A CB 1.174 20.198 19.000 0.040 0.000 1.287 151 A HN 0.735 nan 8.150 nan 0.000 0.402 152 W N 1.347 122.667 121.300 0.034 0.000 2.799 152 W HA 0.730 5.390 4.660 -0.000 0.000 0.349 152 W C -0.135 176.426 176.519 0.069 0.000 1.100 152 W CA -0.231 57.154 57.345 0.066 0.000 1.174 152 W CB 1.878 31.390 29.460 0.088 0.000 1.427 152 W HN 0.653 nan 8.180 nan 0.000 0.547 153 K N 0.834 121.469 120.400 0.393 0.000 2.532 153 K HA 0.856 5.176 4.320 -0.000 0.000 0.265 153 K C -1.510 175.172 176.600 0.137 0.000 0.948 153 K CA -1.081 55.334 56.287 0.214 0.000 0.842 153 K CB 1.764 34.326 32.500 0.104 0.000 1.392 153 K HN 0.453 nan 8.250 nan 0.000 0.436 154 A N 1.676 124.465 122.820 -0.051 0.000 2.256 154 A HA 0.375 4.695 4.320 -0.000 0.000 0.317 154 A C 0.383 177.872 177.584 -0.158 0.000 1.318 154 A CA -0.210 51.589 52.037 -0.397 0.000 0.894 154 A CB 0.032 18.833 19.000 -0.331 0.000 1.165 154 A HN 0.896 nan 8.150 nan 0.000 0.525 155 D N 1.602 121.897 120.400 -0.175 0.000 2.673 155 D HA -0.285 4.355 4.640 -0.000 0.000 0.182 155 D C 1.052 177.328 176.300 -0.042 0.000 1.212 155 D CA 3.019 56.975 54.000 -0.074 0.000 1.088 155 D CB -0.644 40.124 40.800 -0.052 0.000 1.101 155 D HN 1.448 nan 8.370 nan 0.000 0.409 156 G N -1.662 107.122 108.800 -0.028 0.000 4.362 156 G HA2 0.075 4.035 3.960 -0.000 0.000 0.220 156 G HA3 0.075 4.035 3.960 -0.000 0.000 0.220 156 G C -0.295 174.607 174.900 0.003 0.000 0.795 156 G CA 0.538 45.633 45.100 -0.009 0.000 0.920 156 G HN 0.301 nan 8.290 nan 0.000 0.715 157 S N 1.872 117.575 115.700 0.005 0.000 2.605 157 S HA 0.661 5.131 4.470 -0.000 0.000 0.308 157 S C -2.713 171.908 174.600 0.036 0.000 1.113 157 S CA -0.981 57.229 58.200 0.017 0.000 1.049 157 S CB 2.494 65.699 63.200 0.009 0.000 1.001 157 S HN 0.086 nan 8.310 nan 0.000 0.480 158 P HA 0.071 nan 4.420 nan 0.000 0.267 158 P C -1.041 176.313 177.300 0.089 0.000 1.195 158 P CA -0.248 62.899 63.100 0.078 0.000 0.773 158 P CB 0.329 32.069 31.700 0.066 0.000 0.837 159 V N 2.599 122.593 119.914 0.133 0.000 2.357 159 V HA 0.404 4.524 4.120 -0.000 0.000 0.284 159 V C 0.183 176.326 176.094 0.082 0.000 1.018 159 V CA -0.224 62.141 62.300 0.109 0.000 0.841 159 V CB 0.977 32.883 31.823 0.137 0.000 0.991 159 V HN 0.442 nan 8.190 nan 0.000 0.437 160 K N 3.555 123.980 120.400 0.040 0.000 2.675 160 K HA 0.720 5.040 4.320 -0.000 0.000 0.224 160 K C -0.700 175.894 176.600 -0.009 0.000 1.003 160 K CA 0.104 56.404 56.287 0.021 0.000 1.034 160 K CB 1.250 33.768 32.500 0.030 0.000 1.218 160 K HN 1.227 nan 8.250 nan 0.000 0.507 161 A N 1.997 124.790 122.820 -0.044 0.000 2.300 161 A HA 0.383 4.703 4.320 -0.000 0.000 0.649 161 A C 0.391 177.917 177.584 -0.097 0.000 0.140 161 A CA -0.092 51.907 52.037 -0.063 0.000 0.128 161 A CB -1.297 17.684 19.000 -0.032 0.000 3.750 161 A HN 1.156 nan 8.150 nan 0.000 0.528 162 G N -0.200 108.511 108.800 -0.148 0.000 2.541 162 G HA2 0.289 4.249 3.960 -0.000 0.000 0.201 162 G HA3 0.289 4.249 3.960 -0.000 0.000 0.201 162 G C 1.187 175.876 174.900 -0.351 0.000 1.026 162 G CA 0.798 45.770 45.100 -0.213 0.000 0.687 162 G HN 2.523 nan 8.290 nan 0.000 0.492 163 V N -0.430 119.279 119.914 -0.342 0.000 2.649 163 V HA 0.836 4.956 4.120 -0.000 0.000 0.292 163 V C -0.288 175.598 176.094 -0.346 0.000 1.055 163 V CA -0.066 62.001 62.300 -0.388 0.000 1.023 163 V CB 1.576 33.261 31.823 -0.230 0.000 0.992 163 V HN 0.379 nan 8.190 nan 0.000 0.480 164 E N 2.204 122.150 120.200 -0.422 0.000 2.542 164 E HA 0.314 4.663 4.350 -0.000 0.000 0.298 164 E C -0.932 175.588 176.600 -0.132 0.000 0.980 164 E CA -0.142 56.047 56.400 -0.352 0.000 0.792 164 E CB 1.578 30.913 29.700 -0.608 0.000 1.463 164 E HN 0.986 nan 8.360 nan 0.000 0.389 165 T N 2.319 116.874 114.554 0.001 0.000 2.733 165 T HA 0.277 4.627 4.350 -0.000 0.000 0.294 165 T C 0.135 174.883 174.700 0.080 0.000 0.956 165 T CA -0.348 61.804 62.100 0.086 0.000 0.987 165 T CB 0.364 69.297 68.868 0.108 0.000 0.920 165 T HN 0.342 nan 8.240 nan 0.000 0.470 166 T N 4.943 119.563 114.554 0.110 0.000 2.855 166 T HA 0.225 4.574 4.350 -0.000 0.000 0.314 166 T C 0.602 175.365 174.700 0.105 0.000 1.077 166 T CA -0.436 61.729 62.100 0.108 0.000 1.095 166 T CB 0.502 69.447 68.868 0.128 0.000 0.987 166 T HN 0.558 nan 8.240 nan 0.000 0.546 167 K N 1.353 121.811 120.400 0.097 0.000 2.102 167 K HA 0.326 4.646 4.320 -0.000 0.000 0.244 167 K C -2.353 174.324 176.600 0.127 0.000 1.021 167 K CA -1.615 54.729 56.287 0.096 0.000 0.913 167 K CB 0.040 32.586 32.500 0.076 0.000 1.062 167 K HN 0.352 nan 8.250 nan 0.000 0.485 168 P HA 0.077 nan 4.420 nan 0.000 0.276 168 P C -1.484 175.934 177.300 0.197 0.000 1.230 168 P CA -0.049 63.133 63.100 0.137 0.000 0.776 168 P CB 0.976 32.651 31.700 -0.043 0.000 0.888 169 S N 1.393 117.258 115.700 0.275 0.000 2.542 169 S HA 0.400 4.870 4.470 -0.000 0.000 0.276 169 S C -1.013 173.629 174.600 0.069 0.000 1.148 169 S CA -1.222 57.090 58.200 0.187 0.000 0.886 169 S CB 1.185 64.447 63.200 0.104 0.000 1.109 169 S HN 0.059 nan 8.310 nan 0.000 0.458 170 K N 1.979 122.316 120.400 -0.104 0.000 2.350 170 K HA 0.198 4.518 4.320 -0.000 0.000 0.279 170 K C 0.773 177.263 176.600 -0.184 0.000 1.027 170 K CA -0.238 55.865 56.287 -0.307 0.000 0.969 170 K CB 0.564 32.864 32.500 -0.333 0.000 0.954 170 K HN 0.691 nan 8.250 nan 0.000 0.474 171 Q N 0.428 120.108 119.800 -0.200 0.000 2.389 171 Q HA -0.081 4.259 4.340 -0.000 0.000 0.204 171 Q C 0.493 176.429 176.000 -0.107 0.000 0.944 171 Q CA 0.375 56.108 55.803 -0.115 0.000 0.908 171 Q CB 0.207 28.887 28.738 -0.097 0.000 1.002 171 Q HN 0.803 nan 8.270 nan 0.000 0.493 172 S N 1.008 116.614 115.700 -0.157 0.000 3.084 172 S HA -0.155 4.315 4.470 -0.000 0.000 0.277 172 S C 0.728 175.264 174.600 -0.107 0.000 1.295 172 S CA 1.036 59.153 58.200 -0.139 0.000 1.170 172 S CB -1.475 61.677 63.200 -0.079 0.000 1.412 172 S HN 0.774 nan 8.310 nan 0.000 0.669 173 N N 1.023 119.655 118.700 -0.114 0.000 2.280 173 N HA 0.095 4.835 4.740 -0.000 0.000 0.192 173 N C 0.453 175.876 175.510 -0.146 0.000 1.109 173 N CA 0.811 53.802 53.050 -0.099 0.000 0.855 173 N CB -0.567 37.877 38.487 -0.070 0.000 0.974 173 N HN 0.588 nan 8.380 nan 0.000 0.482 174 N N -0.319 118.260 118.700 -0.203 0.000 2.713 174 N HA -0.179 4.561 4.740 -0.000 0.000 0.251 174 N C -0.517 174.792 175.510 -0.334 0.000 1.117 174 N CA 1.160 54.045 53.050 -0.276 0.000 0.770 174 N CB -0.573 37.777 38.487 -0.229 0.000 1.137 174 N HN 0.505 nan 8.380 nan 0.000 0.566 175 K N -0.892 119.339 120.400 -0.282 0.000 2.868 175 K HA 0.401 4.721 4.320 -0.000 0.000 0.304 175 K C -0.233 176.068 176.600 -0.498 0.000 1.007 175 K CA -0.199 55.932 56.287 -0.260 0.000 1.123 175 K CB 0.312 32.776 32.500 -0.061 0.000 1.408 175 K HN 0.010 nan 8.250 nan 0.000 0.522 176 Y N -1.722 118.381 120.300 -0.327 0.000 2.562 176 Y HA 0.409 4.958 4.550 -0.000 0.000 0.343 176 Y C 0.442 176.140 175.900 -0.338 0.000 1.025 176 Y CA -0.723 57.071 58.100 -0.511 0.000 1.082 176 Y CB 1.983 39.851 38.460 -0.988 0.000 1.264 176 Y HN 0.634 nan 8.280 nan 0.000 0.478 177 A N 0.792 123.653 122.820 0.067 0.000 2.312 177 A HA 0.586 4.906 4.320 -0.000 0.000 0.215 177 A C 1.000 178.747 177.584 0.271 0.000 1.256 177 A CA 0.317 52.460 52.037 0.176 0.000 0.966 177 A CB -0.487 18.565 19.000 0.086 0.000 1.053 177 A HN 0.901 nan 8.150 nan 0.000 0.510 178 A N 0.875 123.888 122.820 0.322 0.000 2.603 178 A HA 0.275 4.595 4.320 -0.000 0.000 0.228 178 A C 0.835 178.542 177.584 0.203 0.000 1.118 178 A CA 1.192 53.392 52.037 0.271 0.000 0.921 178 A CB -0.390 18.814 19.000 0.340 0.000 0.938 178 A HN 1.748 nan 8.150 nan 0.000 0.475 179 S N 0.024 115.825 115.700 0.168 0.000 2.740 179 S HA 0.868 5.338 4.470 -0.000 0.000 0.300 179 S C -0.382 174.332 174.600 0.189 0.000 1.147 179 S CA 0.090 58.391 58.200 0.168 0.000 0.871 179 S CB 1.905 65.203 63.200 0.164 0.000 1.173 179 S HN 2.145 nan 8.310 nan 0.000 0.510 180 S N 0.414 116.268 115.700 0.257 0.000 2.592 180 S HA 0.552 5.021 4.470 -0.000 0.000 0.275 180 S C -1.816 173.078 174.600 0.490 0.000 1.169 180 S CA -0.809 57.596 58.200 0.341 0.000 0.958 180 S CB 0.544 63.980 63.200 0.392 0.000 1.095 180 S HN 1.151 nan 8.310 nan 0.000 0.471 181 Y N 4.253 124.670 120.300 0.195 0.000 2.409 181 Y HA 0.823 5.372 4.550 -0.000 0.000 0.339 181 Y C -1.096 174.661 175.900 -0.239 0.000 1.033 181 Y CA -1.338 56.791 58.100 0.048 0.000 1.094 181 Y CB 1.166 39.621 38.460 -0.008 0.000 1.210 181 Y HN 0.551 nan 8.280 nan 0.000 0.456 182 L N 6.049 127.038 121.223 -0.390 0.000 2.318 182 L HA 0.495 4.835 4.340 -0.000 0.000 0.277 182 L C -0.939 175.728 176.870 -0.338 0.000 1.008 182 L CA -0.341 54.067 54.840 -0.720 0.000 0.846 182 L CB 1.239 42.321 42.059 -1.629 0.000 1.220 182 L HN 0.978 nan 8.230 nan 0.000 0.423 183 S N 5.941 121.540 115.700 -0.168 0.000 2.420 183 S HA 0.653 5.122 4.470 -0.000 0.000 0.313 183 S C -0.329 174.208 174.600 -0.104 0.000 1.079 183 S CA -0.726 57.442 58.200 -0.053 0.000 1.104 183 S CB 1.208 64.477 63.200 0.115 0.000 0.969 183 S HN 0.608 nan 8.310 nan 0.000 0.471 184 L N 2.521 123.672 121.223 -0.120 0.000 2.335 184 L HA 0.695 5.035 4.340 -0.000 0.000 0.268 184 L C 0.569 177.416 176.870 -0.037 0.000 1.016 184 L CA -0.844 53.947 54.840 -0.082 0.000 0.805 184 L CB 2.006 44.000 42.059 -0.108 0.000 1.311 184 L HN 0.806 nan 8.230 nan 0.000 0.456 185 T N -3.022 111.537 114.554 0.008 0.000 2.771 185 T HA 0.343 4.693 4.350 -0.000 0.000 0.281 185 T C -1.928 172.822 174.700 0.084 0.000 0.982 185 T CA -2.025 60.093 62.100 0.030 0.000 0.978 185 T CB 1.552 70.440 68.868 0.033 0.000 0.930 185 T HN 0.391 nan 8.240 nan 0.000 0.447 186 P HA -0.111 nan 4.420 nan 0.000 0.227 186 P C 0.656 178.096 177.300 0.232 0.000 1.145 186 P CA 0.943 64.147 63.100 0.172 0.000 0.769 186 P CB 0.294 32.057 31.700 0.106 0.000 0.769 187 E N -0.057 120.240 120.200 0.161 0.000 2.112 187 E HA -0.070 4.280 4.350 -0.000 0.000 0.190 187 E C 2.239 178.946 176.600 0.177 0.000 0.979 187 E CA 0.872 57.358 56.400 0.142 0.000 0.814 187 E CB -0.628 29.131 29.700 0.099 0.000 0.762 187 E HN 0.341 nan 8.360 nan 0.000 0.460 188 Q N -0.802 119.114 119.800 0.193 0.000 2.436 188 Q HA -0.089 4.251 4.340 -0.000 0.000 0.209 188 Q C 1.303 177.477 176.000 0.289 0.000 0.965 188 Q CA 0.624 56.570 55.803 0.237 0.000 0.910 188 Q CB 0.064 28.902 28.738 0.167 0.000 0.980 188 Q HN 0.485 nan 8.270 nan 0.000 0.491 189 W N 0.571 121.932 121.300 0.102 0.000 2.678 189 W HA 0.043 4.703 4.660 -0.000 0.000 0.282 189 W C 1.021 177.651 176.519 0.185 0.000 1.137 189 W CA 0.415 57.806 57.345 0.077 0.000 1.515 189 W CB 0.073 29.517 29.460 -0.026 0.000 1.101 189 W HN -0.173 nan 8.180 nan 0.000 0.564 190 K N 1.148 121.543 120.400 -0.009 0.000 2.365 190 K HA -0.046 4.274 4.320 -0.000 0.000 0.199 190 K C 2.209 178.780 176.600 -0.048 0.000 1.045 190 K CA 1.210 57.418 56.287 -0.130 0.000 0.962 190 K CB -0.007 32.539 32.500 0.077 0.000 0.759 190 K HN -0.080 nan 8.250 nan 0.000 0.469 191 S N -0.190 115.566 115.700 0.094 0.000 2.382 191 S HA -0.074 4.396 4.470 -0.000 0.000 0.228 191 S C 0.445 175.031 174.600 -0.025 0.000 1.027 191 S CA 0.977 59.216 58.200 0.066 0.000 0.991 191 S CB -0.185 63.072 63.200 0.094 0.000 0.823 191 S HN 0.347 nan 8.310 nan 0.000 0.469 192 H N -0.651 118.340 119.070 -0.131 0.000 2.437 192 H HA 0.489 5.045 4.556 -0.000 0.000 0.338 192 H C 1.376 176.602 175.328 -0.170 0.000 1.495 192 H CA -0.214 55.742 56.048 -0.154 0.000 1.453 192 H CB 0.474 30.116 29.762 -0.200 0.000 1.707 192 H HN 0.041 nan 8.280 nan 0.000 0.655 193 R N -0.197 120.293 120.500 -0.017 0.000 1.970 193 R HA 0.178 4.517 4.340 -0.000 0.000 0.200 193 R C 0.232 176.508 176.300 -0.039 0.000 1.457 193 R CA 0.596 56.667 56.100 -0.049 0.000 1.139 193 R CB -0.031 30.236 30.300 -0.055 0.000 0.977 193 R HN 0.508 nan 8.270 nan 0.000 0.477 194 S N -0.970 114.711 115.700 -0.032 0.000 2.608 194 S HA 0.400 4.870 4.470 -0.000 0.000 0.291 194 S C -1.483 173.088 174.600 -0.048 0.000 1.146 194 S CA -0.602 57.594 58.200 -0.006 0.000 1.043 194 S CB 1.282 64.483 63.200 0.001 0.000 1.037 194 S HN 0.326 nan 8.310 nan 0.000 0.520 195 Y N 1.668 122.018 120.300 0.083 0.000 2.344 195 Y HA 0.481 5.031 4.550 -0.000 0.000 0.328 195 Y C -0.015 176.013 175.900 0.213 0.000 1.067 195 Y CA -0.383 57.816 58.100 0.165 0.000 1.247 195 Y CB 1.820 40.414 38.460 0.224 0.000 1.113 195 Y HN 0.762 nan 8.280 nan 0.000 0.465 196 S N 1.956 117.863 115.700 0.344 0.000 2.621 196 S HA 0.594 5.064 4.470 -0.000 0.000 0.302 196 S C -1.249 173.378 174.600 0.044 0.000 1.093 196 S CA -0.555 57.741 58.200 0.160 0.000 1.017 196 S CB 1.658 64.896 63.200 0.064 0.000 1.077 196 S HN 0.659 nan 8.310 nan 0.000 0.517 197 c N 3.322 121.776 118.600 -0.243 0.000 2.301 197 c HA 0.550 5.120 4.570 -0.000 0.000 0.323 197 c C -0.611 173.277 174.090 -0.335 0.000 1.265 197 c CA -0.426 55.536 56.329 -0.611 0.000 1.503 197 c CB 0.309 42.264 42.510 -0.925 0.000 2.195 197 c HN 0.794 nan 8.230 nan 0.000 0.477 198 Q N 4.408 124.041 119.800 -0.278 0.000 2.368 198 Q HA 0.518 4.858 4.340 -0.000 0.000 0.263 198 Q C -0.978 174.925 176.000 -0.162 0.000 1.009 198 Q CA -0.097 55.609 55.803 -0.162 0.000 0.818 198 Q CB 1.756 30.443 28.738 -0.084 0.000 1.239 198 Q HN 0.839 nan 8.270 nan 0.000 0.464 199 V N 2.236 122.060 119.914 -0.151 0.000 2.540 199 V HA 0.669 4.788 4.120 -0.000 0.000 0.302 199 V C -0.730 175.305 176.094 -0.099 0.000 1.035 199 V CA -0.248 61.966 62.300 -0.143 0.000 0.873 199 V CB 2.004 33.713 31.823 -0.190 0.000 0.992 199 V HN 0.633 nan 8.190 nan 0.000 0.428 200 T N 5.710 120.215 114.554 -0.081 0.000 2.853 200 T HA 0.393 4.743 4.350 -0.000 0.000 0.317 200 T C -0.842 173.836 174.700 -0.036 0.000 1.059 200 T CA 0.217 62.286 62.100 -0.052 0.000 0.954 200 T CB -0.262 68.577 68.868 -0.049 0.000 0.994 200 T HN 0.942 nan 8.240 nan 0.000 0.479 201 H N 2.314 121.312 119.070 -0.120 0.000 2.595 201 H HA 0.360 4.916 4.556 -0.000 0.000 0.313 201 H C 0.195 175.491 175.328 -0.053 0.000 1.023 201 H CA -0.440 55.542 56.048 -0.109 0.000 1.218 201 H CB 0.533 30.209 29.762 -0.143 0.000 1.403 201 H HN 0.722 nan 8.280 nan 0.000 0.477 202 E N 3.689 123.633 120.200 -0.428 0.000 2.228 202 E HA -0.216 4.134 4.350 -0.000 0.000 0.213 202 E C 0.661 177.175 176.600 -0.143 0.000 1.282 202 E CA 1.167 57.370 56.400 -0.328 0.000 0.707 202 E CB -1.378 28.066 29.700 -0.426 0.000 1.150 202 E HN 1.178 nan 8.360 nan 0.000 0.362 203 G N 0.146 108.886 108.800 -0.101 0.000 2.225 203 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.264 203 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.264 203 G C -0.133 174.747 174.900 -0.035 0.000 1.060 203 G CA 0.558 45.625 45.100 -0.056 0.000 0.833 203 G HN 1.322 nan 8.290 nan 0.000 0.498 204 S N -1.373 114.309 115.700 -0.029 0.000 2.566 204 S HA 0.707 5.177 4.470 -0.000 0.000 0.273 204 S C -0.462 174.130 174.600 -0.013 0.000 1.157 204 S CA 0.106 58.299 58.200 -0.011 0.000 0.938 204 S CB 2.162 65.367 63.200 0.008 0.000 1.087 204 S HN 0.665 nan 8.310 nan 0.000 0.474 205 T N 2.768 117.309 114.554 -0.021 0.000 2.869 205 T HA 0.536 4.886 4.350 -0.000 0.000 0.295 205 T C -0.430 174.248 174.700 -0.036 0.000 0.987 205 T CA -0.294 61.786 62.100 -0.033 0.000 1.109 205 T CB 0.737 69.585 68.868 -0.034 0.000 0.932 205 T HN 0.756 nan 8.240 nan 0.000 0.518 206 V N 3.864 123.745 119.914 -0.055 0.000 2.398 206 V HA 0.390 4.510 4.120 -0.000 0.000 0.282 206 V C -0.046 175.994 176.094 -0.091 0.000 1.014 206 V CA -0.822 61.439 62.300 -0.065 0.000 0.838 206 V CB 1.262 33.042 31.823 -0.072 0.000 1.018 206 V HN 0.839 nan 8.190 nan 0.000 0.432 207 E N 3.272 123.427 120.200 -0.076 0.000 2.156 207 E HA 0.586 4.936 4.350 -0.000 0.000 0.279 207 E C -0.816 175.737 176.600 -0.079 0.000 0.965 207 E CA -0.797 55.552 56.400 -0.085 0.000 0.789 207 E CB 1.485 31.150 29.700 -0.058 0.000 1.098 207 E HN 0.470 nan 8.360 nan 0.000 0.397 208 K N 1.410 121.749 120.400 -0.101 0.000 2.221 208 K HA 0.478 4.798 4.320 -0.000 0.000 0.243 208 K C -1.076 175.493 176.600 -0.052 0.000 0.968 208 K CA -0.457 55.782 56.287 -0.081 0.000 0.846 208 K CB 2.115 34.551 32.500 -0.107 0.000 1.141 208 K HN 0.346 nan 8.250 nan 0.000 0.434 209 T N 0.264 114.808 114.554 -0.017 0.000 2.856 209 T HA 0.649 4.999 4.350 -0.000 0.000 0.283 209 T C -1.084 173.655 174.700 0.066 0.000 1.008 209 T CA -0.736 61.383 62.100 0.032 0.000 0.997 209 T CB 1.562 70.446 68.868 0.026 0.000 0.992 209 T HN 0.177 nan 8.240 nan 0.000 0.454 210 V N 1.128 121.129 119.914 0.145 0.000 2.925 210 V HA 0.902 5.022 4.120 -0.000 0.000 0.311 210 V C -0.923 175.302 176.094 0.218 0.000 1.104 210 V CA -0.624 61.798 62.300 0.203 0.000 0.954 210 V CB 2.093 34.075 31.823 0.264 0.000 1.022 210 V HN 1.188 nan 8.190 nan 0.000 0.427 211 A N 4.830 127.755 122.820 0.174 0.000 2.527 211 A HA 0.919 5.239 4.320 -0.000 0.000 0.293 211 A C -2.395 175.162 177.584 -0.045 0.000 1.117 211 A CA -1.331 50.718 52.037 0.019 0.000 0.723 211 A CB 1.443 20.449 19.000 0.010 0.000 1.313 211 A HN 0.618 nan 8.150 nan 0.000 0.411 212 P HA -0.112 nan 4.420 nan 0.000 0.202 212 P C 0.612 177.917 177.300 0.009 0.000 1.121 212 P CA 2.134 65.082 63.100 -0.253 0.000 0.939 212 P CB -0.354 31.160 31.700 -0.311 0.000 0.761 213 T N 0.103 114.652 114.554 -0.009 0.000 3.354 213 T HA 0.037 4.387 4.350 -0.000 0.000 0.222 213 T C 0.162 174.895 174.700 0.056 0.000 0.997 213 T CA 0.209 62.324 62.100 0.025 0.000 1.742 213 T CB -0.632 68.238 68.868 0.005 0.000 1.109 213 T HN 0.069 nan 8.240 nan 0.000 0.657 214 E N 0.629 120.884 120.200 0.091 0.000 2.440 214 E HA 0.282 4.632 4.350 -0.000 0.000 0.263 214 E C 0.320 176.977 176.600 0.096 0.000 0.938 214 E CA -1.066 55.394 56.400 0.100 0.000 0.831 214 E CB 1.773 31.558 29.700 0.142 0.000 1.456 214 E HN 0.540 nan 8.360 nan 0.000 0.427 215 C N 1.049 120.400 119.300 0.085 0.000 2.389 215 C HA 0.540 5.000 4.460 -0.000 0.000 0.416 215 C C 0.603 175.638 174.990 0.075 0.000 1.304 215 C CA -0.019 59.041 59.018 0.069 0.000 1.675 215 C CB -2.371 25.401 27.740 0.053 0.000 1.989 215 C HN 0.413 nan 8.230 nan 0.000 0.591 216 S N 0.000 115.761 115.700 0.101 0.000 2.498 216 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 216 S CA 0.000 58.260 58.200 0.099 0.000 1.107 216 S CB 0.000 63.253 63.200 0.088 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517