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 1pz8_1_B DATA FIRST_RESID 11 DATA SEQUENCE DAEAIAFDGR TYMEYHNAVT XXXXXXXXXA EKALQSNHFE LSIKTEATQG DATA SEQUENCE LILWSGKGLE RSDYIALAIV DGFVQMMYDL GSKPVVLRST VPINTNHWTH DATA SEQUENCE IKAYRVQREG SLQVGNEAPI TGSSPLGATQ LDTDGALWLG GMERLSVAHK DATA SEQUENCE LPKAYSTGFI GcIRDVIVDR QELHLVEDAL NNPTILHc 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.270 176.300 -0.050 0.000 2.045 11 D CA 0.000 53.973 54.000 -0.044 0.000 0.868 11 D CB 0.000 40.769 40.800 -0.051 0.000 0.688 12 A N 1.750 124.520 122.820 -0.083 0.000 2.496 12 A HA 0.194 4.514 4.320 0.000 0.000 0.278 12 A C 0.327 177.878 177.584 -0.056 0.000 1.137 12 A CA 0.459 52.432 52.037 -0.107 0.000 0.805 12 A CB -0.492 18.373 19.000 -0.226 0.000 1.077 12 A HN 0.172 nan 8.150 nan 0.000 0.513 13 E N 2.738 122.938 120.200 -0.001 0.000 1.944 13 E HA 0.381 4.731 4.350 0.000 0.000 0.272 13 E C 0.209 176.884 176.600 0.124 0.000 1.195 13 E CA -0.177 56.267 56.400 0.072 0.000 0.926 13 E CB 0.180 29.942 29.700 0.103 0.000 1.051 13 E HN 0.705 nan 8.360 nan 0.000 0.404 14 A N 5.946 128.869 122.820 0.171 0.000 2.301 14 A HA 0.396 4.716 4.320 0.000 0.000 0.298 14 A C -0.408 177.375 177.584 0.333 0.000 1.185 14 A CA -0.653 51.556 52.037 0.287 0.000 0.830 14 A CB 0.478 19.723 19.000 0.408 0.000 1.112 14 A HN 0.586 nan 8.150 nan 0.000 0.508 15 I N 1.721 122.490 120.570 0.332 0.000 2.412 15 I HA 0.524 4.694 4.170 0.000 0.000 0.296 15 I C 0.665 176.932 176.117 0.250 0.000 0.987 15 I CA -0.318 61.103 61.300 0.201 0.000 1.180 15 I CB 1.253 39.333 38.000 0.134 0.000 1.340 15 I HN 0.703 nan 8.210 nan 0.000 0.455 16 A N 6.413 129.266 122.820 0.055 0.000 2.312 16 A HA 0.800 5.120 4.320 0.000 0.000 0.326 16 A C -1.151 176.366 177.584 -0.111 0.000 1.172 16 A CA -0.342 51.752 52.037 0.095 0.000 0.821 16 A CB 0.547 19.580 19.000 0.054 0.000 1.166 16 A HN 0.493 nan 8.150 nan 0.000 0.493 17 F N 1.181 121.173 119.950 0.069 0.000 2.467 17 F HA 0.309 4.836 4.527 0.000 0.000 0.336 17 F C 0.661 176.432 175.800 -0.048 0.000 1.123 17 F CA -0.524 57.512 58.000 0.059 0.000 0.964 17 F CB 2.303 41.416 39.000 0.189 0.000 1.136 17 F HN 0.722 nan 8.300 nan 0.000 0.447 18 D N 0.285 120.743 120.400 0.097 0.000 2.349 18 D HA 0.218 4.858 4.640 0.000 0.000 0.214 18 D C 1.576 177.891 176.300 0.025 0.000 1.063 18 D CA 0.695 54.710 54.000 0.026 0.000 0.847 18 D CB 0.633 41.437 40.800 0.007 0.000 0.933 18 D HN 0.757 nan 8.370 nan 0.000 0.513 19 G N 0.669 109.517 108.800 0.079 0.000 2.218 19 G HA2 -0.249 3.711 3.960 0.000 0.000 0.216 19 G HA3 -0.249 3.711 3.960 0.000 0.000 0.216 19 G C 0.913 175.862 174.900 0.083 0.000 0.994 19 G CA -0.121 45.013 45.100 0.056 0.000 0.637 19 G HN 0.378 nan 8.290 nan 0.000 0.505 20 R N 0.399 120.963 120.500 0.106 0.000 2.629 20 R HA 0.306 4.646 4.340 0.000 0.000 0.408 20 R C -0.485 175.924 176.300 0.181 0.000 1.057 20 R CA 0.111 56.280 56.100 0.116 0.000 1.119 20 R CB 1.040 31.380 30.300 0.067 0.000 1.403 20 R HN 0.239 nan 8.270 nan 0.000 0.576 21 T N 1.259 115.965 114.554 0.254 0.000 2.829 21 T HA 0.500 4.851 4.350 0.000 0.000 0.280 21 T C -1.214 173.813 174.700 0.545 0.000 0.999 21 T CA -0.510 61.756 62.100 0.276 0.000 0.983 21 T CB 1.201 70.124 68.868 0.093 0.000 0.968 21 T HN 0.235 nan 8.240 nan 0.000 0.446 22 Y N 0.691 121.153 120.300 0.270 0.000 2.558 22 Y HA 0.785 5.335 4.550 0.000 0.000 0.333 22 Y C -1.837 174.223 175.900 0.267 0.000 1.125 22 Y CA -1.694 56.620 58.100 0.357 0.000 1.039 22 Y CB 1.054 39.672 38.460 0.264 0.000 1.331 22 Y HN 0.515 nan 8.280 nan 0.000 0.456 23 M N 2.989 122.714 119.600 0.210 0.000 2.535 23 M HA 0.435 4.915 4.480 0.000 0.000 0.314 23 M C -0.914 175.309 176.300 -0.127 0.000 1.153 23 M CA -0.599 54.626 55.300 -0.126 0.000 0.924 23 M CB 2.521 35.045 32.600 -0.126 0.000 1.710 23 M HN 0.810 nan 8.290 nan 0.000 0.451 24 E N 1.270 121.220 120.200 -0.416 0.000 2.191 24 E HA 0.547 4.897 4.350 0.000 0.000 0.274 24 E C -1.940 174.251 176.600 -0.681 0.000 0.948 24 E CA -0.421 55.704 56.400 -0.458 0.000 0.802 24 E CB 1.329 30.892 29.700 -0.228 0.000 1.137 24 E HN 0.579 nan 8.360 nan 0.000 0.397 25 Y N 0.995 121.154 120.300 -0.234 0.000 2.581 25 Y HA 0.309 4.859 4.550 0.000 0.000 0.345 25 Y C -0.003 175.834 175.900 -0.105 0.000 1.036 25 Y CA -0.997 57.043 58.100 -0.099 0.000 1.042 25 Y CB 1.579 40.015 38.460 -0.041 0.000 1.289 25 Y HN 0.544 nan 8.280 nan 0.000 0.471 26 H N 0.886 120.004 119.070 0.080 0.000 2.615 26 H HA 0.422 4.979 4.556 0.000 0.000 0.346 26 H C -0.752 174.606 175.328 0.049 0.000 1.200 26 H CA -0.385 55.678 56.048 0.024 0.000 1.264 26 H CB 1.843 31.615 29.762 0.016 0.000 1.699 26 H HN 0.926 nan 8.280 nan 0.000 0.567 27 N N -0.496 117.825 118.700 -0.631 0.000 2.295 27 N HA 0.227 4.967 4.740 0.000 0.000 0.273 27 N C -0.185 175.357 175.510 0.052 0.000 1.318 27 N CA 0.056 52.967 53.050 -0.231 0.000 0.935 27 N CB 0.094 38.390 38.487 -0.318 0.000 1.061 27 N HN 0.698 nan 8.380 nan 0.000 0.462 28 A N -0.506 122.334 122.820 0.034 0.000 2.672 28 A HA 0.008 4.328 4.320 0.000 0.000 0.232 28 A C 0.754 178.396 177.584 0.097 0.000 1.121 28 A CA 0.457 52.531 52.037 0.061 0.000 0.829 28 A CB 0.036 19.061 19.000 0.041 0.000 1.027 28 A HN 0.504 nan 8.150 nan 0.000 0.515 29 V N -0.176 119.774 119.914 0.060 0.000 3.547 29 V HA 0.181 4.301 4.120 0.000 0.000 0.259 29 V C 0.332 176.445 176.094 0.031 0.000 1.814 29 V CA 1.496 63.827 62.300 0.052 0.000 1.077 29 V CB -0.406 31.454 31.823 0.062 0.000 0.964 29 V HN 1.425 nan 8.190 nan 0.000 0.334 41 E N 1.899 122.135 120.200 0.060 0.000 2.173 41 E HA 0.449 4.799 4.350 0.000 0.000 0.249 41 E C -0.493 176.137 176.600 0.050 0.000 0.923 41 E CA -0.312 56.126 56.400 0.063 0.000 0.754 41 E CB 0.307 30.047 29.700 0.066 0.000 1.177 41 E HN 0.325 nan 8.360 nan 0.000 0.430 42 K N 1.845 122.271 120.400 0.044 0.000 2.561 42 K HA 0.066 4.386 4.320 0.000 0.000 0.280 42 K C -0.480 176.136 176.600 0.027 0.000 0.975 42 K CA 0.670 56.975 56.287 0.030 0.000 1.024 42 K CB 0.483 32.995 32.500 0.019 0.000 0.883 42 K HN 0.525 nan 8.250 nan 0.000 0.496 43 A N 5.632 128.462 122.820 0.018 0.000 2.801 43 A HA 0.292 4.612 4.320 0.000 0.000 0.344 43 A C -0.347 177.239 177.584 0.002 0.000 1.322 43 A CA -0.621 51.424 52.037 0.012 0.000 0.913 43 A CB -0.052 18.955 19.000 0.012 0.000 1.140 43 A HN 0.597 nan 8.150 nan 0.000 0.487 44 L N 1.255 122.477 121.223 -0.002 0.000 2.331 44 L HA 0.211 4.552 4.340 0.000 0.000 0.278 44 L C 1.209 178.066 176.870 -0.023 0.000 1.106 44 L CA -0.526 54.306 54.840 -0.014 0.000 0.824 44 L CB 1.200 43.246 42.059 -0.020 0.000 1.142 44 L HN 0.616 nan 8.230 nan 0.000 0.443 45 Q N 1.200 120.988 119.800 -0.020 0.000 2.354 45 Q HA 0.074 4.414 4.340 0.000 0.000 0.203 45 Q C 0.328 176.309 176.000 -0.032 0.000 0.933 45 Q CA 0.308 56.099 55.803 -0.021 0.000 0.901 45 Q CB 0.733 29.466 28.738 -0.008 0.000 1.007 45 Q HN 0.817 nan 8.270 nan 0.000 0.495 46 S N -0.361 115.324 115.700 -0.026 0.000 2.638 46 S HA 0.645 5.115 4.470 0.000 0.000 0.274 46 S C -0.787 173.781 174.600 -0.053 0.000 1.157 46 S CA -0.945 57.239 58.200 -0.027 0.000 0.826 46 S CB 2.205 65.462 63.200 0.094 0.000 1.139 46 S HN 0.024 nan 8.310 nan 0.000 0.474 47 N N 0.263 118.886 118.700 -0.128 0.000 2.367 47 N HA 0.418 5.158 4.740 0.000 0.000 0.278 47 N C -2.208 173.070 175.510 -0.387 0.000 1.117 47 N CA -0.360 52.534 53.050 -0.261 0.000 0.867 47 N CB 1.882 40.187 38.487 -0.303 0.000 1.649 47 N HN 0.749 nan 8.380 nan 0.000 0.479 48 H N 0.624 119.336 119.070 -0.596 0.000 2.689 48 H HA 0.545 5.101 4.556 0.000 0.000 0.346 48 H C -1.157 173.799 175.328 -0.621 0.000 1.037 48 H CA -0.171 55.637 56.048 -0.401 0.000 1.234 48 H CB 0.960 30.579 29.762 -0.239 0.000 1.572 48 H HN 0.330 nan 8.280 nan 0.000 0.524 49 F N 1.230 121.243 119.950 0.103 0.000 2.539 49 F HA 0.438 4.965 4.527 0.000 0.000 0.318 49 F C -0.065 175.745 175.800 0.018 0.000 1.135 49 F CA -0.653 57.370 58.000 0.038 0.000 0.915 49 F CB 1.955 40.957 39.000 0.003 0.000 1.176 49 F HN 0.405 nan 8.300 nan 0.000 0.440 50 E N 5.047 125.355 120.200 0.179 0.000 2.275 50 E HA 0.805 5.155 4.350 0.000 0.000 0.270 50 E C -1.270 175.365 176.600 0.058 0.000 0.882 50 E CA -0.854 55.591 56.400 0.075 0.000 0.758 50 E CB 3.141 32.917 29.700 0.127 0.000 1.195 50 E HN 0.665 nan 8.360 nan 0.000 0.419 51 L N -1.726 119.477 121.223 -0.033 0.000 2.940 51 L HA 0.707 5.047 4.340 0.000 0.000 0.270 51 L C -1.320 175.584 176.870 0.057 0.000 1.030 51 L CA -0.878 53.984 54.840 0.037 0.000 0.928 51 L CB 2.123 44.195 42.059 0.021 0.000 1.506 51 L HN 0.338 nan 8.230 nan 0.000 0.405 52 S N 1.317 117.129 115.700 0.187 0.000 2.513 52 S HA 0.882 5.352 4.470 0.000 0.000 0.299 52 S C -0.627 174.231 174.600 0.430 0.000 1.087 52 S CA -0.593 57.793 58.200 0.311 0.000 1.012 52 S CB 1.778 65.174 63.200 0.326 0.000 1.044 52 S HN 0.735 nan 8.310 nan 0.000 0.485 53 I N -0.404 120.404 120.570 0.397 0.000 2.865 53 I HA 0.729 4.899 4.170 0.000 0.000 0.302 53 I C -1.147 175.012 176.117 0.070 0.000 1.140 53 I CA -0.907 60.562 61.300 0.281 0.000 1.021 53 I CB 2.176 40.224 38.000 0.080 0.000 1.233 53 I HN 0.471 nan 8.210 nan 0.000 0.427 54 K N 3.162 123.393 120.400 -0.282 0.000 2.545 54 K HA 0.664 4.984 4.320 0.000 0.000 0.252 54 K C -1.271 175.192 176.600 -0.227 0.000 0.948 54 K CA -0.157 55.813 56.287 -0.528 0.000 0.827 54 K CB 1.910 33.535 32.500 -1.457 0.000 1.128 54 K HN 0.968 nan 8.250 nan 0.000 0.429 55 T N 1.520 115.990 114.554 -0.140 0.000 2.749 55 T HA 0.270 4.620 4.350 0.000 0.000 0.310 55 T C -0.782 173.844 174.700 -0.122 0.000 1.496 55 T CA -0.442 61.587 62.100 -0.118 0.000 1.006 55 T CB 1.610 70.485 68.868 0.011 0.000 1.457 55 T HN 0.686 nan 8.240 nan 0.000 0.497 56 E N 0.131 120.249 120.200 -0.137 0.000 2.601 56 E HA 0.412 4.762 4.350 0.000 0.000 0.219 56 E C 0.387 176.922 176.600 -0.109 0.000 0.964 56 E CA -0.363 55.966 56.400 -0.119 0.000 1.050 56 E CB 1.101 30.734 29.700 -0.112 0.000 1.068 56 E HN 0.717 nan 8.360 nan 0.000 0.496 57 A N 1.148 123.900 122.820 -0.114 0.000 2.407 57 A HA 0.209 4.529 4.320 0.000 0.000 0.248 57 A C 1.209 178.757 177.584 -0.060 0.000 1.082 57 A CA 0.184 52.166 52.037 -0.091 0.000 0.785 57 A CB 0.263 19.197 19.000 -0.111 0.000 1.020 57 A HN 0.178 nan 8.150 nan 0.000 0.489 58 T N -1.426 113.099 114.554 -0.049 0.000 2.990 58 T HA 0.244 4.594 4.350 0.000 0.000 0.250 58 T C 0.246 174.937 174.700 -0.015 0.000 1.041 58 T CA 0.089 62.167 62.100 -0.037 0.000 1.010 58 T CB 0.185 69.036 68.868 -0.027 0.000 1.003 58 T HN 0.589 nan 8.240 nan 0.000 0.499 59 Q N 0.613 120.402 119.800 -0.018 0.000 2.305 59 Q HA 0.697 5.037 4.340 0.000 0.000 0.271 59 Q C -0.572 175.419 176.000 -0.015 0.000 1.046 59 Q CA -0.574 55.217 55.803 -0.019 0.000 0.798 59 Q CB 2.254 30.982 28.738 -0.016 0.000 1.286 59 Q HN 0.530 nan 8.270 nan 0.000 0.435 60 G N 0.926 109.708 108.800 -0.029 0.000 2.402 60 G HA2 0.296 4.256 3.960 0.000 0.000 0.301 60 G HA3 0.296 4.256 3.960 0.000 0.000 0.301 60 G C -2.182 172.678 174.900 -0.066 0.000 1.615 60 G CA -0.820 44.289 45.100 0.014 0.000 0.889 60 G HN 0.328 nan 8.290 nan 0.000 0.647 61 L N 2.103 123.286 121.223 -0.067 0.000 2.281 61 L HA 0.612 4.952 4.340 0.000 0.000 0.285 61 L C 0.956 177.740 176.870 -0.142 0.000 1.074 61 L CA -0.375 54.389 54.840 -0.126 0.000 0.817 61 L CB 0.562 42.587 42.059 -0.057 0.000 1.168 61 L HN 0.568 nan 8.230 nan 0.000 0.434 62 I N 4.500 124.924 120.570 -0.244 0.000 2.499 62 I HA 0.096 4.266 4.170 0.000 0.000 0.243 62 I C 0.219 176.195 176.117 -0.235 0.000 1.085 62 I CA 0.462 61.510 61.300 -0.420 0.000 1.422 62 I CB 0.109 37.839 38.000 -0.451 0.000 1.165 62 I HN 0.495 nan 8.210 nan 0.000 0.440 63 L N -0.113 121.036 121.223 -0.122 0.000 2.482 63 L HA 0.405 4.745 4.340 0.000 0.000 0.263 63 L C -2.267 174.664 176.870 0.103 0.000 0.957 63 L CA -0.583 54.232 54.840 -0.041 0.000 0.836 63 L CB 2.746 44.660 42.059 -0.242 0.000 1.324 63 L HN 0.144 nan 8.230 nan 0.000 0.406 64 W N 4.520 125.863 121.300 0.071 0.000 2.715 64 W HA 0.551 5.212 4.660 0.000 0.000 0.331 64 W C -1.689 175.001 176.519 0.286 0.000 1.031 64 W CA -0.548 56.895 57.345 0.163 0.000 1.237 64 W CB 2.199 31.764 29.460 0.175 0.000 1.378 64 W HN 0.573 nan 8.180 nan 0.000 0.454 65 S N 3.558 119.345 115.700 0.145 0.000 2.478 65 S HA 0.882 5.352 4.470 0.000 0.000 0.312 65 S C -0.191 174.591 174.600 0.303 0.000 1.094 65 S CA 0.341 58.720 58.200 0.299 0.000 1.081 65 S CB 0.984 64.339 63.200 0.258 0.000 1.007 65 S HN 0.957 nan 8.310 nan 0.000 0.475 66 G N 3.025 112.140 108.800 0.526 0.000 2.350 66 G HA2 0.113 4.073 3.960 0.000 0.000 0.304 66 G HA3 0.113 4.073 3.960 0.000 0.000 0.304 66 G C -0.261 175.026 174.900 0.644 0.000 1.421 66 G CA -0.539 44.865 45.100 0.507 0.000 0.934 66 G HN 0.603 nan 8.290 nan 0.000 0.632 67 K N -0.506 120.170 120.400 0.460 0.000 2.365 67 K HA 0.245 4.565 4.320 0.000 0.000 0.199 67 K C 1.864 178.709 176.600 0.409 0.000 1.045 67 K CA 1.744 58.282 56.287 0.419 0.000 0.962 67 K CB -0.371 32.289 32.500 0.266 0.000 0.759 67 K HN 2.063 nan 8.250 nan 0.000 0.469 68 G N 0.335 109.341 108.800 0.342 0.000 2.176 68 G HA2 -0.247 3.713 3.960 0.000 0.000 0.253 68 G HA3 -0.247 3.713 3.960 0.000 0.000 0.253 68 G C 0.043 174.928 174.900 -0.025 0.000 0.979 68 G CA 0.439 45.535 45.100 -0.007 0.000 0.641 68 G HN 0.201 nan 8.290 nan 0.000 0.530 69 L N -0.014 121.265 121.223 0.094 0.000 2.439 69 L HA 0.454 4.794 4.340 0.000 0.000 0.259 69 L C 1.769 178.691 176.870 0.088 0.000 1.129 69 L CA -0.682 54.197 54.840 0.066 0.000 0.803 69 L CB 0.410 42.521 42.059 0.087 0.000 1.161 69 L HN 0.087 nan 8.230 nan 0.000 0.462 70 E N 0.620 120.856 120.200 0.060 0.000 2.160 70 E HA -0.222 4.128 4.350 0.000 0.000 0.195 70 E C 1.646 178.306 176.600 0.101 0.000 0.991 70 E CA 1.406 57.850 56.400 0.073 0.000 0.810 70 E CB 0.022 29.751 29.700 0.048 0.000 0.742 70 E HN 0.498 nan 8.360 nan 0.000 0.466 71 R N 0.259 120.817 120.500 0.097 0.000 2.317 71 R HA 0.163 4.503 4.340 0.000 0.000 0.208 71 R C 0.215 176.589 176.300 0.123 0.000 0.914 71 R CA -0.053 56.104 56.100 0.095 0.000 1.060 71 R CB 0.413 30.756 30.300 0.072 0.000 1.015 71 R HN -0.167 nan 8.270 nan 0.000 0.498 72 S N 1.270 117.073 115.700 0.171 0.000 2.601 72 S HA 0.161 4.631 4.470 0.000 0.000 0.271 72 S C -0.504 174.242 174.600 0.243 0.000 1.305 72 S CA -0.788 57.534 58.200 0.204 0.000 1.022 72 S CB 1.181 64.531 63.200 0.250 0.000 0.940 72 S HN 0.146 nan 8.310 nan 0.000 0.525 73 D N 0.953 121.455 120.400 0.170 0.000 2.360 73 D HA 0.466 5.106 4.640 0.000 0.000 0.242 73 D C -0.310 176.103 176.300 0.188 0.000 1.184 73 D CA 0.317 54.368 54.000 0.085 0.000 0.930 73 D CB 0.406 41.224 40.800 0.028 0.000 1.161 73 D HN 0.629 nan 8.370 nan 0.000 0.447 74 Y N -1.762 118.541 120.300 0.005 0.000 2.662 74 Y HA 0.604 5.154 4.550 0.000 0.000 0.334 74 Y C -1.878 173.904 175.900 -0.198 0.000 1.185 74 Y CA -1.280 56.722 58.100 -0.163 0.000 1.074 74 Y CB 0.948 39.179 38.460 -0.381 0.000 1.330 74 Y HN 0.317 nan 8.280 nan 0.000 0.458 75 I N 2.174 122.721 120.570 -0.039 0.000 2.656 75 I HA 0.937 5.107 4.170 0.000 0.000 0.292 75 I C -1.532 174.467 176.117 -0.196 0.000 1.144 75 I CA -0.794 60.515 61.300 0.015 0.000 1.038 75 I CB 1.767 39.805 38.000 0.064 0.000 1.244 75 I HN 1.177 nan 8.210 nan 0.000 0.420 76 A N 7.286 130.030 122.820 -0.127 0.000 2.606 76 A HA 0.814 5.135 4.320 0.000 0.000 0.293 76 A C -2.079 175.486 177.584 -0.033 0.000 1.082 76 A CA -0.610 51.335 52.037 -0.154 0.000 0.685 76 A CB 1.788 20.685 19.000 -0.173 0.000 1.284 76 A HN 0.632 nan 8.150 nan 0.000 0.408 77 L N 0.652 121.824 121.223 -0.085 0.000 2.341 77 L HA 0.826 5.166 4.340 0.000 0.000 0.278 77 L C 0.186 176.988 176.870 -0.114 0.000 1.005 77 L CA -0.509 54.279 54.840 -0.087 0.000 0.818 77 L CB 1.882 43.843 42.059 -0.164 0.000 1.259 77 L HN 0.991 nan 8.230 nan 0.000 0.418 78 A N 3.581 126.322 122.820 -0.131 0.000 2.587 78 A HA 0.759 5.079 4.320 0.000 0.000 0.293 78 A C -1.013 176.473 177.584 -0.163 0.000 1.087 78 A CA -0.545 51.335 52.037 -0.261 0.000 0.692 78 A CB 1.466 20.052 19.000 -0.690 0.000 1.291 78 A HN 0.629 nan 8.150 nan 0.000 0.407 79 I N 1.803 122.289 120.570 -0.141 0.000 2.301 79 I HA 0.340 4.510 4.170 0.000 0.000 0.292 79 I C -0.858 175.227 176.117 -0.053 0.000 1.046 79 I CA -0.446 60.821 61.300 -0.055 0.000 1.282 79 I CB 1.102 39.100 38.000 -0.003 0.000 1.409 79 I HN 0.241 nan 8.210 nan 0.000 0.484 80 V N 5.676 125.596 119.914 0.010 0.000 2.349 80 V HA 0.237 4.358 4.120 0.000 0.000 0.284 80 V C -0.171 175.989 176.094 0.109 0.000 1.014 80 V CA -0.547 61.781 62.300 0.048 0.000 0.826 80 V CB 1.096 32.969 31.823 0.083 0.000 1.009 80 V HN 0.791 nan 8.190 nan 0.000 0.431 81 D N 4.319 124.772 120.400 0.088 0.000 2.837 81 D HA -0.194 4.446 4.640 0.000 0.000 0.230 81 D C 1.290 177.702 176.300 0.187 0.000 1.152 81 D CA 1.804 55.873 54.000 0.116 0.000 0.736 81 D CB -1.216 39.656 40.800 0.120 0.000 1.084 81 D HN 1.357 nan 8.370 nan 0.000 0.429 82 G N -1.720 107.135 108.800 0.091 0.000 2.232 82 G HA2 -0.270 3.690 3.960 0.000 0.000 0.226 82 G HA3 -0.270 3.690 3.960 0.000 0.000 0.226 82 G C 0.087 174.812 174.900 -0.292 0.000 0.996 82 G CA 0.023 45.079 45.100 -0.074 0.000 0.626 82 G HN 0.337 nan 8.290 nan 0.000 0.509 83 F N 0.559 120.506 119.950 -0.005 0.000 2.522 83 F HA 0.703 5.231 4.527 0.000 0.000 0.324 83 F C 0.680 176.474 175.800 -0.010 0.000 1.077 83 F CA -1.147 56.851 58.000 -0.004 0.000 0.944 83 F CB 2.041 41.041 39.000 0.000 0.000 1.175 83 F HN 0.003 nan 8.300 nan 0.000 0.468 84 V N 2.731 122.723 119.914 0.131 0.000 2.715 84 V HA 0.270 4.390 4.120 0.000 0.000 0.299 84 V C -0.264 175.880 176.094 0.085 0.000 1.054 84 V CA -0.176 62.162 62.300 0.063 0.000 1.077 84 V CB 0.989 32.826 31.823 0.023 0.000 0.972 84 V HN 0.831 nan 8.190 nan 0.000 0.484 85 Q N 4.395 124.227 119.800 0.054 0.000 2.379 85 Q HA 0.724 5.064 4.340 0.000 0.000 0.278 85 Q C -1.025 175.017 176.000 0.070 0.000 1.068 85 Q CA -0.880 54.965 55.803 0.069 0.000 0.816 85 Q CB 2.463 31.256 28.738 0.091 0.000 1.387 85 Q HN 0.695 nan 8.270 nan 0.000 0.413 86 M N 3.498 123.141 119.600 0.073 0.000 2.336 86 M HA 0.597 5.078 4.480 0.000 0.000 0.342 86 M C -1.739 174.624 176.300 0.106 0.000 1.128 86 M CA -0.626 54.733 55.300 0.098 0.000 1.016 86 M CB 1.820 34.486 32.600 0.108 0.000 1.665 86 M HN 0.941 nan 8.290 nan 0.000 0.445 87 M N 5.688 125.374 119.600 0.143 0.000 2.386 87 M HA 0.583 5.063 4.480 0.000 0.000 0.293 87 M C -2.174 174.212 176.300 0.143 0.000 1.120 87 M CA -0.591 54.751 55.300 0.070 0.000 0.909 87 M CB 2.126 34.794 32.600 0.114 0.000 1.661 87 M HN 0.786 nan 8.290 nan 0.000 0.452 88 Y N 0.341 120.596 120.300 -0.075 0.000 2.552 88 Y HA 0.764 5.315 4.550 0.000 0.000 0.337 88 Y C -1.919 173.741 175.900 -0.400 0.000 1.094 88 Y CA -1.276 56.671 58.100 -0.255 0.000 1.028 88 Y CB 1.211 39.572 38.460 -0.165 0.000 1.321 88 Y HN 0.585 nan 8.280 nan 0.000 0.456 89 D N 2.845 122.907 120.400 -0.564 0.000 2.686 89 D HA 0.379 5.019 4.640 0.000 0.000 0.249 89 D C -0.548 175.582 176.300 -0.284 0.000 1.260 89 D CA -0.540 53.194 54.000 -0.443 0.000 0.910 89 D CB 1.745 42.187 40.800 -0.597 0.000 1.323 89 D HN 0.780 nan 8.370 nan 0.000 0.561 90 L N 2.472 123.636 121.223 -0.098 0.000 2.640 90 L HA 0.447 4.787 4.340 0.000 0.000 0.230 90 L C 1.406 178.254 176.870 -0.038 0.000 1.123 90 L CA 0.245 55.057 54.840 -0.047 0.000 0.900 90 L CB 0.384 42.445 42.059 0.004 0.000 1.146 90 L HN 0.681 nan 8.230 nan 0.000 0.484 91 G N -0.844 107.924 108.800 -0.052 0.000 2.234 91 G HA2 -0.178 3.782 3.960 0.000 0.000 0.153 91 G HA3 -0.178 3.782 3.960 0.000 0.000 0.153 91 G C 0.446 175.330 174.900 -0.026 0.000 1.013 91 G CA 0.021 45.105 45.100 -0.027 0.000 0.712 91 G HN 0.163 nan 8.290 nan 0.000 0.491 92 S N 1.074 116.751 115.700 -0.038 0.000 2.941 92 S HA 0.491 4.961 4.470 0.000 0.000 0.251 92 S C 0.026 174.596 174.600 -0.051 0.000 1.029 92 S CA 0.241 58.420 58.200 -0.035 0.000 1.062 92 S CB 0.777 63.962 63.200 -0.026 0.000 0.977 92 S HN 0.572 nan 8.310 nan 0.000 0.552 93 K N 0.455 120.815 120.400 -0.067 0.000 9.909 93 K HA -0.071 4.250 4.320 0.000 0.000 0.917 93 K C -3.490 173.034 176.600 -0.128 0.000 2.556 93 K CA -0.314 55.926 56.287 -0.078 0.000 1.535 93 K CB -1.767 30.698 32.500 -0.059 0.000 1.652 93 K HN 0.147 nan 8.250 nan 0.000 0.408 94 P HA 0.494 nan 4.420 nan 0.000 0.278 94 P C -0.864 176.296 177.300 -0.233 0.000 1.258 94 P CA -0.739 62.237 63.100 -0.208 0.000 0.811 94 P CB 0.968 32.593 31.700 -0.126 0.000 1.063 95 V N 1.438 121.126 119.914 -0.377 0.000 2.735 95 V HA 0.469 4.589 4.120 0.000 0.000 0.310 95 V C -1.075 174.812 176.094 -0.346 0.000 1.061 95 V CA -0.891 61.185 62.300 -0.373 0.000 0.913 95 V CB 2.316 33.831 31.823 -0.514 0.000 1.005 95 V HN 0.167 nan 8.190 nan 0.000 0.428 96 V N 7.096 126.892 119.914 -0.197 0.000 2.448 96 V HA 0.543 4.664 4.120 0.000 0.000 0.295 96 V C -0.819 175.225 176.094 -0.084 0.000 1.025 96 V CA -0.619 61.614 62.300 -0.111 0.000 0.859 96 V CB 1.652 33.448 31.823 -0.045 0.000 0.988 96 V HN 0.660 nan 8.190 nan 0.000 0.431 97 L N 5.551 126.746 121.223 -0.047 0.000 2.298 97 L HA 0.582 4.922 4.340 0.000 0.000 0.284 97 L C 0.047 176.920 176.870 0.005 0.000 1.013 97 L CA -0.025 54.801 54.840 -0.023 0.000 0.824 97 L CB 1.364 43.418 42.059 -0.008 0.000 1.221 97 L HN 0.541 nan 8.230 nan 0.000 0.418 98 R N 1.863 122.361 120.500 -0.003 0.000 2.310 98 R HA 0.496 4.836 4.340 0.000 0.000 0.324 98 R C -0.003 176.308 176.300 0.019 0.000 0.955 98 R CA -0.218 55.889 56.100 0.012 0.000 0.830 98 R CB 1.358 31.644 30.300 -0.023 0.000 1.154 98 R HN 0.706 nan 8.270 nan 0.000 0.458 99 S N 1.412 117.158 115.700 0.076 0.000 2.576 99 S HA -0.017 4.453 4.470 0.000 0.000 0.272 99 S C 1.132 175.829 174.600 0.163 0.000 1.352 99 S CA 0.304 58.574 58.200 0.116 0.000 1.021 99 S CB 0.892 64.182 63.200 0.149 0.000 0.887 99 S HN 0.740 nan 8.310 nan 0.000 0.542 100 T N 0.137 114.794 114.554 0.171 0.000 3.054 100 T HA 0.285 4.635 4.350 0.000 0.000 0.255 100 T C 0.042 174.989 174.700 0.411 0.000 1.035 100 T CA -0.285 61.925 62.100 0.184 0.000 0.941 100 T CB -0.141 68.766 68.868 0.064 0.000 1.026 100 T HN 0.295 nan 8.240 nan 0.000 0.533 101 V N 3.883 124.000 119.914 0.339 0.000 2.406 101 V HA 0.349 4.469 4.120 0.000 0.000 0.272 101 V C -2.398 173.659 176.094 -0.062 0.000 1.043 101 V CA -2.156 60.245 62.300 0.168 0.000 0.915 101 V CB 0.947 32.824 31.823 0.090 0.000 0.988 101 V HN 0.215 nan 8.190 nan 0.000 0.466 102 P HA 0.096 nan 4.420 nan 0.000 0.261 102 P C 0.497 177.605 177.300 -0.320 0.000 1.203 102 P CA 0.131 62.916 63.100 -0.525 0.000 0.767 102 P CB 0.588 32.120 31.700 -0.281 0.000 0.785 103 I N 3.684 124.043 120.570 -0.352 0.000 2.852 103 I HA -0.040 4.130 4.170 0.000 0.000 0.264 103 I C 1.012 177.040 176.117 -0.149 0.000 1.179 103 I CA 0.509 61.703 61.300 -0.177 0.000 1.480 103 I CB -0.250 37.675 38.000 -0.125 0.000 1.111 103 I HN 0.226 nan 8.210 nan 0.000 0.441 104 N N 0.451 119.039 118.700 -0.185 0.000 3.210 104 N HA -0.041 4.699 4.740 0.000 0.000 0.314 104 N C 0.699 176.111 175.510 -0.162 0.000 1.291 104 N CA 0.864 53.825 53.050 -0.148 0.000 1.202 104 N CB -0.686 37.719 38.487 -0.137 0.000 1.475 104 N HN 0.406 nan 8.380 nan 0.000 0.554 105 T N -3.622 110.824 114.554 -0.180 0.000 3.022 105 T HA 0.055 4.405 4.350 0.000 0.000 0.250 105 T C 0.725 175.235 174.700 -0.316 0.000 1.060 105 T CA -0.281 61.653 62.100 -0.276 0.000 1.013 105 T CB -0.182 68.496 68.868 -0.317 0.000 0.982 105 T HN 0.323 nan 8.240 nan 0.000 0.508 106 N N 1.429 120.026 118.700 -0.173 0.000 2.747 106 N HA -0.187 4.553 4.740 0.000 0.000 0.249 106 N C -0.967 174.569 175.510 0.044 0.000 1.107 106 N CA 0.584 53.567 53.050 -0.111 0.000 0.707 106 N CB -2.237 36.195 38.487 -0.091 0.000 1.054 106 N HN 0.839 nan 8.380 nan 0.000 0.555 107 H N -1.443 117.562 119.070 -0.110 0.000 2.538 107 H HA 0.224 4.780 4.556 0.000 0.000 0.353 107 H C -0.351 174.966 175.328 -0.020 0.000 1.109 107 H CA -1.043 54.975 56.048 -0.050 0.000 1.192 107 H CB 0.562 30.336 29.762 0.020 0.000 1.555 107 H HN 0.145 nan 8.280 nan 0.000 0.518 108 W N 2.703 124.095 121.300 0.154 0.000 2.385 108 W HA 0.024 4.684 4.660 0.000 0.000 0.336 108 W C -0.044 176.546 176.519 0.119 0.000 1.351 108 W CA 0.382 57.797 57.345 0.117 0.000 1.295 108 W CB 0.389 29.899 29.460 0.083 0.000 1.239 108 W HN 0.372 nan 8.180 nan 0.000 0.565 109 T N 2.914 117.689 114.554 0.368 0.000 2.881 109 T HA 0.105 4.455 4.350 0.000 0.000 0.290 109 T C -1.043 173.818 174.700 0.269 0.000 1.000 109 T CA -0.758 61.498 62.100 0.259 0.000 0.978 109 T CB 1.030 69.993 68.868 0.159 0.000 0.997 109 T HN 0.238 nan 8.240 nan 0.000 0.443 110 H N 2.151 121.304 119.070 0.138 0.000 2.562 110 H HA 0.640 5.196 4.556 0.000 0.000 0.352 110 H C -0.655 174.728 175.328 0.092 0.000 1.125 110 H CA -0.413 55.701 56.048 0.110 0.000 1.379 110 H CB 0.364 30.176 29.762 0.084 0.000 1.464 110 H HN 0.490 nan 8.280 nan 0.000 0.563 111 I N 4.095 124.384 120.570 -0.469 0.000 2.569 111 I HA 0.258 4.428 4.170 0.000 0.000 0.290 111 I C -0.794 175.108 176.117 -0.358 0.000 1.088 111 I CA -0.787 60.350 61.300 -0.272 0.000 1.047 111 I CB 1.855 39.777 38.000 -0.131 0.000 1.237 111 I HN 0.457 nan 8.210 nan 0.000 0.421 112 K N 5.429 125.749 120.400 -0.133 0.000 2.545 112 K HA 0.843 5.163 4.320 0.000 0.000 0.252 112 K C -1.618 175.031 176.600 0.081 0.000 0.948 112 K CA -0.351 55.937 56.287 0.001 0.000 0.827 112 K CB 1.892 34.446 32.500 0.089 0.000 1.128 112 K HN 0.752 nan 8.250 nan 0.000 0.429 113 A N 3.721 126.622 122.820 0.135 0.000 2.414 113 A HA 0.745 5.065 4.320 0.000 0.000 0.306 113 A C -1.785 175.901 177.584 0.170 0.000 1.054 113 A CA -0.712 51.395 52.037 0.117 0.000 0.724 113 A CB 0.714 19.791 19.000 0.128 0.000 1.267 113 A HN 0.789 nan 8.150 nan 0.000 0.418 114 Y N -0.428 119.825 120.300 -0.079 0.000 2.670 114 Y HA 0.846 5.396 4.550 0.000 0.000 0.334 114 Y C -0.872 174.857 175.900 -0.284 0.000 1.185 114 Y CA -1.112 56.810 58.100 -0.297 0.000 1.053 114 Y CB 1.280 39.413 38.460 -0.545 0.000 1.298 114 Y HN 0.798 nan 8.280 nan 0.000 0.459 115 R N 1.815 122.188 120.500 -0.211 0.000 2.564 115 R HA 0.744 5.084 4.340 0.000 0.000 0.284 115 R C -2.500 173.726 176.300 -0.123 0.000 1.031 115 R CA -0.851 55.092 56.100 -0.261 0.000 0.904 115 R CB 2.369 32.363 30.300 -0.510 0.000 1.199 115 R HN 0.751 nan 8.270 nan 0.000 0.443 116 V N 6.260 126.147 119.914 -0.044 0.000 2.325 116 V HA 0.233 4.353 4.120 0.000 0.000 0.280 116 V C 0.417 176.499 176.094 -0.020 0.000 1.016 116 V CA -0.278 62.024 62.300 0.003 0.000 0.818 116 V CB 0.956 32.824 31.823 0.074 0.000 1.019 116 V HN 1.034 nan 8.190 nan 0.000 0.434 117 Q N 2.954 122.731 119.800 -0.037 0.000 1.823 117 Q HA -0.350 3.990 4.340 0.000 0.000 0.353 117 Q C 1.310 177.294 176.000 -0.026 0.000 0.724 117 Q CA 2.372 58.160 55.803 -0.026 0.000 0.937 117 Q CB -0.613 28.123 28.738 -0.002 0.000 2.739 117 Q HN 0.706 nan 8.270 nan 0.000 0.718 118 R N 1.156 121.667 120.500 0.018 0.000 2.290 118 R HA 0.160 4.500 4.340 0.000 0.000 0.197 118 R C 0.058 176.426 176.300 0.113 0.000 0.913 118 R CA 0.109 56.257 56.100 0.080 0.000 1.040 118 R CB 0.288 30.623 30.300 0.060 0.000 0.992 118 R HN 0.308 nan 8.270 nan 0.000 0.500 119 E N 0.659 120.886 120.200 0.045 0.000 2.229 119 E HA 0.249 4.599 4.350 0.000 0.000 0.283 119 E C -0.219 176.370 176.600 -0.018 0.000 1.030 119 E CA -0.359 56.060 56.400 0.032 0.000 0.836 119 E CB 1.584 31.291 29.700 0.012 0.000 1.068 119 E HN 0.179 nan 8.360 nan 0.000 0.401 120 G N 1.006 109.819 108.800 0.023 0.000 2.432 120 G HA2 0.425 4.386 3.960 0.000 0.000 0.331 120 G HA3 0.425 4.386 3.960 0.000 0.000 0.331 120 G C -1.006 173.746 174.900 -0.246 0.000 1.170 120 G CA -0.423 44.639 45.100 -0.063 0.000 0.943 120 G HN 0.332 nan 8.290 nan 0.000 0.483 121 S N 0.026 115.427 115.700 -0.498 0.000 2.614 121 S HA 0.594 5.064 4.470 0.000 0.000 0.288 121 S C -1.502 172.918 174.600 -0.299 0.000 1.137 121 S CA -0.553 57.352 58.200 -0.490 0.000 0.992 121 S CB 1.276 63.938 63.200 -0.895 0.000 1.026 121 S HN 0.713 nan 8.310 nan 0.000 0.486 122 L N 4.673 125.823 121.223 -0.122 0.000 2.381 122 L HA 0.671 5.011 4.340 0.000 0.000 0.274 122 L C -0.783 176.087 176.870 0.001 0.000 0.988 122 L CA 0.068 54.886 54.840 -0.037 0.000 0.824 122 L CB 1.780 43.835 42.059 -0.006 0.000 1.263 122 L HN 0.801 nan 8.230 nan 0.000 0.410 123 Q N 3.960 123.776 119.800 0.027 0.000 2.275 123 Q HA 0.652 4.992 4.340 0.000 0.000 0.266 123 Q C -2.043 173.985 176.000 0.047 0.000 1.002 123 Q CA -0.632 55.202 55.803 0.051 0.000 0.761 123 Q CB 2.135 30.923 28.738 0.082 0.000 1.255 123 Q HN 0.570 nan 8.270 nan 0.000 0.446 124 V N 4.003 123.952 119.914 0.057 0.000 2.448 124 V HA 0.729 4.849 4.120 0.000 0.000 0.295 124 V C 0.875 177.022 176.094 0.087 0.000 1.025 124 V CA 0.463 62.799 62.300 0.059 0.000 0.859 124 V CB 0.755 32.612 31.823 0.057 0.000 0.988 124 V HN 1.098 nan 8.190 nan 0.000 0.431 125 G N 5.140 114.009 108.800 0.115 0.000 2.556 125 G HA2 -0.278 3.682 3.960 0.000 0.000 0.283 125 G HA3 -0.278 3.682 3.960 0.000 0.000 0.283 125 G C 0.428 175.401 174.900 0.122 0.000 1.177 125 G CA 0.577 45.754 45.100 0.128 0.000 0.978 125 G HN 0.659 nan 8.290 nan 0.000 0.554 126 N N 2.287 121.044 118.700 0.096 0.000 2.187 126 N HA 0.158 4.898 4.740 0.000 0.000 0.212 126 N C 0.938 176.491 175.510 0.072 0.000 1.152 126 N CA 0.893 53.992 53.050 0.083 0.000 0.872 126 N CB 0.414 38.942 38.487 0.068 0.000 1.025 126 N HN 0.922 nan 8.380 nan 0.000 0.514 127 E N 0.628 120.871 120.200 0.073 0.000 2.461 127 E HA 0.185 4.535 4.350 0.000 0.000 0.263 127 E C -0.069 176.566 176.600 0.057 0.000 1.143 127 E CA -0.363 56.076 56.400 0.064 0.000 0.994 127 E CB 0.727 30.468 29.700 0.070 0.000 0.973 127 E HN 0.024 nan 8.360 nan 0.000 0.457 128 A N 2.830 125.679 122.820 0.047 0.000 2.450 128 A HA 0.260 4.580 4.320 0.000 0.000 0.255 128 A C -2.102 175.505 177.584 0.038 0.000 1.096 128 A CA -1.295 50.766 52.037 0.041 0.000 0.778 128 A CB -0.297 18.722 19.000 0.032 0.000 1.031 128 A HN 0.487 nan 8.150 nan 0.000 0.494 129 P HA 0.035 nan 4.420 nan 0.000 0.261 129 P C -0.348 176.958 177.300 0.010 0.000 1.183 129 P CA 0.194 63.312 63.100 0.030 0.000 0.761 129 P CB 0.214 31.938 31.700 0.040 0.000 0.785 130 I N 3.437 124.007 120.570 -0.000 0.000 2.474 130 I HA 0.205 4.376 4.170 0.000 0.000 0.287 130 I C 1.082 177.178 176.117 -0.035 0.000 1.048 130 I CA 0.342 61.635 61.300 -0.012 0.000 1.383 130 I CB 0.543 38.539 38.000 -0.006 0.000 1.412 130 I HN 0.388 nan 8.210 nan 0.000 0.531 131 T N 1.945 116.479 114.554 -0.033 0.000 2.901 131 T HA 0.936 5.287 4.350 0.000 0.000 0.293 131 T C -0.213 174.466 174.700 -0.035 0.000 1.084 131 T CA -0.812 61.261 62.100 -0.045 0.000 1.008 131 T CB 2.582 71.428 68.868 -0.037 0.000 1.170 131 T HN 0.949 nan 8.240 nan 0.000 0.509 132 G N -0.109 108.671 108.800 -0.032 0.000 2.356 132 G HA2 0.556 4.516 3.960 0.000 0.000 0.294 132 G HA3 0.556 4.516 3.960 0.000 0.000 0.294 132 G C -1.632 173.263 174.900 -0.009 0.000 1.423 132 G CA -0.812 44.270 45.100 -0.030 0.000 0.806 132 G HN 0.883 nan 8.290 nan 0.000 0.527 133 S N -0.891 114.796 115.700 -0.021 0.000 2.564 133 S HA 0.787 5.257 4.470 0.000 0.000 0.274 133 S C 0.094 174.669 174.600 -0.042 0.000 1.124 133 S CA -0.231 57.974 58.200 0.009 0.000 0.869 133 S CB 1.720 64.929 63.200 0.015 0.000 1.105 133 S HN 1.514 nan 8.310 nan 0.000 0.472 134 S N 1.546 117.240 115.700 -0.011 0.000 2.601 134 S HA 0.572 5.042 4.470 0.000 0.000 0.271 134 S C -2.898 171.682 174.600 -0.033 0.000 1.305 134 S CA -1.255 56.902 58.200 -0.071 0.000 1.022 134 S CB -0.155 63.026 63.200 -0.032 0.000 0.940 134 S HN 0.354 nan 8.310 nan 0.000 0.525 135 P HA 0.067 nan 4.420 nan 0.000 0.266 135 P C -0.179 177.111 177.300 -0.017 0.000 1.193 135 P CA -0.406 62.673 63.100 -0.033 0.000 0.770 135 P CB 0.190 31.866 31.700 -0.041 0.000 0.836 136 L N 2.479 123.695 121.223 -0.012 0.000 2.514 136 L HA 0.292 4.632 4.340 0.000 0.000 0.280 136 L C 1.345 178.211 176.870 -0.006 0.000 1.223 136 L CA 2.254 57.091 54.840 -0.006 0.000 0.864 136 L CB -0.598 41.457 42.059 -0.006 0.000 1.118 136 L HN 0.757 nan 8.230 nan 0.000 0.494 137 G N 2.628 111.426 108.800 -0.003 0.000 3.134 137 G HA2 0.194 4.154 3.960 0.000 0.000 0.195 137 G HA3 0.194 4.154 3.960 0.000 0.000 0.195 137 G C -0.152 174.747 174.900 -0.001 0.000 1.054 137 G CA 0.025 45.123 45.100 -0.003 0.000 0.828 137 G HN 1.361 nan 8.290 nan 0.000 0.462 138 A N -0.109 122.711 122.820 0.000 0.000 2.488 138 A HA 0.817 5.137 4.320 0.000 0.000 0.298 138 A C 0.422 178.010 177.584 0.008 0.000 1.044 138 A CA 0.879 52.917 52.037 0.002 0.000 0.693 138 A CB 1.362 20.360 19.000 -0.002 0.000 1.272 138 A HN 1.435 nan 8.150 nan 0.000 0.402 139 T N -1.642 112.915 114.554 0.004 0.000 3.058 139 T HA 0.222 4.573 4.350 0.000 0.000 0.278 139 T C 0.284 174.977 174.700 -0.012 0.000 0.974 139 T CA 0.264 62.364 62.100 0.001 0.000 0.893 139 T CB -0.274 68.594 68.868 0.000 0.000 1.138 139 T HN 0.859 nan 8.240 nan 0.000 0.529 140 Q N 1.102 120.897 119.800 -0.008 0.000 2.312 140 Q HA 0.629 4.969 4.340 0.000 0.000 0.263 140 Q C -1.198 174.796 176.000 -0.010 0.000 0.995 140 Q CA -1.075 54.722 55.803 -0.010 0.000 0.853 140 Q CB 2.238 30.975 28.738 -0.001 0.000 1.300 140 Q HN 0.338 nan 8.270 nan 0.000 0.448 141 L N 3.341 124.555 121.223 -0.014 0.000 2.264 141 L HA 0.302 4.642 4.340 0.000 0.000 0.287 141 L C -0.953 175.931 176.870 0.023 0.000 1.039 141 L CA -0.541 54.298 54.840 -0.002 0.000 0.829 141 L CB 0.789 42.840 42.059 -0.014 0.000 1.211 141 L HN 0.704 nan 8.230 nan 0.000 0.427 142 D N 3.733 124.155 120.400 0.038 0.000 2.402 142 D HA 0.112 4.752 4.640 0.000 0.000 0.235 142 D C 0.152 176.501 176.300 0.082 0.000 1.226 142 D CA 0.308 54.339 54.000 0.052 0.000 0.918 142 D CB 1.232 42.062 40.800 0.050 0.000 1.043 142 D HN 0.430 nan 8.370 nan 0.000 0.506 143 T N -0.021 114.581 114.554 0.080 0.000 2.927 143 T HA 0.245 4.596 4.350 0.000 0.000 0.286 143 T C 0.082 174.833 174.700 0.085 0.000 1.040 143 T CA -0.760 61.405 62.100 0.109 0.000 1.010 143 T CB 1.580 70.517 68.868 0.115 0.000 1.177 143 T HN 0.244 nan 8.240 nan 0.000 0.546 144 D N -0.739 119.718 120.400 0.095 0.000 2.462 144 D HA 0.298 4.938 4.640 0.000 0.000 0.221 144 D C 1.259 177.557 176.300 -0.003 0.000 1.173 144 D CA 0.470 54.517 54.000 0.079 0.000 0.831 144 D CB -0.227 40.647 40.800 0.123 0.000 1.001 144 D HN 1.026 nan 8.370 nan 0.000 0.499 145 G N -0.165 108.586 108.800 -0.082 0.000 2.213 145 G HA2 -0.152 3.808 3.960 0.000 0.000 0.226 145 G HA3 -0.152 3.808 3.960 0.000 0.000 0.226 145 G C 0.609 175.337 174.900 -0.286 0.000 0.992 145 G CA 0.015 44.931 45.100 -0.307 0.000 0.632 145 G HN 0.828 nan 8.290 nan 0.000 0.511 146 A N -0.095 122.641 122.820 -0.141 0.000 2.531 146 A HA 0.641 4.961 4.320 0.000 0.000 0.236 146 A C -0.064 177.401 177.584 -0.199 0.000 1.062 146 A CA 1.248 53.132 52.037 -0.256 0.000 0.760 146 A CB 0.738 19.614 19.000 -0.206 0.000 0.995 146 A HN 1.842 nan 8.150 nan 0.000 0.501 147 L N 2.709 123.687 121.223 -0.409 0.000 2.543 147 L HA 0.614 4.954 4.340 0.000 0.000 0.265 147 L C -1.740 175.042 176.870 -0.148 0.000 0.945 147 L CA -0.339 54.457 54.840 -0.073 0.000 0.869 147 L CB 1.306 43.402 42.059 0.060 0.000 1.294 147 L HN 0.771 nan 8.230 nan 0.000 0.405 148 W N 5.987 127.476 121.300 0.315 0.000 2.632 148 W HA 0.592 5.252 4.660 0.000 0.000 0.328 148 W C -1.231 175.449 176.519 0.270 0.000 1.044 148 W CA -0.832 56.703 57.345 0.318 0.000 1.225 148 W CB 2.214 31.832 29.460 0.263 0.000 1.396 148 W HN 0.375 nan 8.180 nan 0.000 0.499 149 L N 1.751 123.288 121.223 0.523 0.000 2.341 149 L HA 0.634 4.974 4.340 0.000 0.000 0.278 149 L C 0.799 177.844 176.870 0.292 0.000 1.005 149 L CA 0.708 55.742 54.840 0.324 0.000 0.818 149 L CB 1.696 44.002 42.059 0.411 0.000 1.259 149 L HN 0.801 nan 8.230 nan 0.000 0.418 150 G N 2.371 111.139 108.800 -0.053 0.000 2.234 150 G HA2 0.035 3.995 3.960 0.000 0.000 0.260 150 G HA3 0.035 3.995 3.960 0.000 0.000 0.260 150 G C 0.482 175.476 174.900 0.157 0.000 0.987 150 G CA 0.070 45.104 45.100 -0.111 0.000 0.625 150 G HN 1.579 nan 8.290 nan 0.000 0.532 151 G N -1.840 107.067 108.800 0.178 0.000 2.343 151 G HA2 0.575 4.535 3.960 0.000 0.000 0.289 151 G HA3 0.575 4.535 3.960 0.000 0.000 0.289 151 G C -1.417 173.397 174.900 -0.143 0.000 1.295 151 G CA 0.226 45.340 45.100 0.023 0.000 0.869 151 G HN 1.099 nan 8.290 nan 0.000 0.522 152 M N 0.299 119.603 119.600 -0.493 0.000 2.591 152 M HA 0.561 5.042 4.480 0.000 0.000 0.306 152 M C 0.958 176.620 176.300 -1.062 0.000 1.190 152 M CA -0.905 53.903 55.300 -0.820 0.000 0.889 152 M CB 1.959 34.065 32.600 -0.822 0.000 1.728 152 M HN 0.829 nan 8.290 nan 0.000 0.458 153 E N 1.893 121.482 120.200 -1.019 0.000 2.005 153 E HA -0.017 4.334 4.350 0.000 0.000 0.191 153 E C -0.499 175.812 176.600 -0.482 0.000 0.987 153 E CA 1.107 57.162 56.400 -0.574 0.000 0.814 153 E CB 0.421 30.076 29.700 -0.074 0.000 0.772 153 E HN 0.649 nan 8.360 nan 0.000 0.453 154 R N -0.071 120.108 120.500 -0.536 0.000 2.562 154 R HA 0.674 5.014 4.340 0.000 0.000 0.298 154 R C -0.964 175.009 176.300 -0.546 0.000 0.961 154 R CA -0.476 55.373 56.100 -0.417 0.000 0.881 154 R CB 1.520 31.659 30.300 -0.268 0.000 1.159 154 R HN 0.131 nan 8.270 nan 0.000 0.450 155 L N 1.522 122.482 121.223 -0.438 0.000 3.111 155 L HA 0.149 4.489 4.340 0.000 0.000 0.259 155 L C -0.586 176.090 176.870 -0.324 0.000 0.946 155 L CA -0.453 54.105 54.840 -0.470 0.000 1.119 155 L CB 2.401 44.040 42.059 -0.699 0.000 1.698 155 L HN 0.991 nan 8.230 nan 0.000 0.540 156 S N 1.414 116.998 115.700 -0.192 0.000 3.811 156 S HA 0.175 4.645 4.470 0.000 0.000 0.205 156 S C 0.533 175.151 174.600 0.029 0.000 1.445 156 S CA -0.433 57.727 58.200 -0.065 0.000 1.097 156 S CB 0.154 63.454 63.200 0.168 0.000 1.350 156 S HN 0.390 nan 8.310 nan 0.000 0.471 157 V N 0.523 120.329 119.914 -0.180 0.000 3.661 157 V HA 0.309 4.429 4.120 0.000 0.000 0.271 157 V C 2.004 178.063 176.094 -0.057 0.000 1.315 157 V CA 0.661 62.921 62.300 -0.066 0.000 1.072 157 V CB -0.291 31.430 31.823 -0.169 0.000 0.830 157 V HN 0.755 nan 8.190 nan 0.000 0.443 158 A N 0.811 123.457 122.820 -0.289 0.000 2.190 158 A HA 0.041 4.361 4.320 0.000 0.000 0.226 158 A C 1.060 178.562 177.584 -0.136 0.000 1.402 158 A CA 1.214 53.108 52.037 -0.238 0.000 1.288 158 A CB -1.254 17.566 19.000 -0.301 0.000 0.833 158 A HN 0.967 nan 8.150 nan 0.000 0.564 159 H N -3.788 115.259 119.070 -0.038 0.000 1.985 159 H HA 0.020 4.577 4.556 0.000 0.000 0.132 159 H C 0.946 176.259 175.328 -0.025 0.000 1.020 159 H CA 0.372 56.403 56.048 -0.028 0.000 0.531 159 H CB -0.595 29.148 29.762 -0.031 0.000 0.521 159 H HN 0.501 nan 8.280 nan 0.000 0.326 160 K N 1.523 122.076 120.400 0.255 0.000 2.438 160 K HA 0.436 4.756 4.320 0.000 0.000 0.206 160 K C -0.315 176.305 176.600 0.032 0.000 1.081 160 K CA -0.155 56.166 56.287 0.056 0.000 1.053 160 K CB 1.336 33.836 32.500 -0.000 0.000 0.908 160 K HN 0.175 nan 8.250 nan 0.000 0.556 161 L N 1.117 122.366 121.223 0.042 0.000 2.403 161 L HA 0.531 4.871 4.340 0.000 0.000 0.253 161 L C -2.570 174.340 176.870 0.067 0.000 1.045 161 L CA -2.823 52.009 54.840 -0.012 0.000 0.845 161 L CB 2.121 44.097 42.059 -0.138 0.000 1.447 161 L HN -0.130 nan 8.230 nan 0.000 0.411 162 P HA 0.014 nan 4.420 nan 0.000 0.265 162 P C 0.036 177.463 177.300 0.211 0.000 1.187 162 P CA -0.220 62.988 63.100 0.180 0.000 0.766 162 P CB 0.469 32.318 31.700 0.248 0.000 0.820 163 K N 2.575 123.044 120.400 0.115 0.000 2.127 163 K HA -0.229 4.092 4.320 0.000 0.000 0.208 163 K C 1.886 178.524 176.600 0.062 0.000 1.047 163 K CA 2.041 58.370 56.287 0.069 0.000 0.927 163 K CB -1.128 31.392 32.500 0.034 0.000 0.716 163 K HN 0.556 nan 8.250 nan 0.000 0.450 164 A N 0.405 123.258 122.820 0.056 0.000 1.940 164 A HA -0.225 4.095 4.320 0.000 0.000 0.221 164 A C 1.938 179.443 177.584 -0.132 0.000 1.190 164 A CA 1.818 53.813 52.037 -0.069 0.000 0.647 164 A CB -0.983 17.913 19.000 -0.173 0.000 0.821 164 A HN 0.382 nan 8.150 nan 0.000 0.457 165 Y N -0.068 120.236 120.300 0.007 0.000 2.639 165 Y HA 0.021 4.571 4.550 0.000 0.000 0.297 165 Y C 2.058 177.897 175.900 -0.101 0.000 1.151 165 Y CA 1.084 59.178 58.100 -0.009 0.000 1.335 165 Y CB 0.007 38.488 38.460 0.035 0.000 0.994 165 Y HN 0.226 nan 8.280 nan 0.000 0.548 166 S N -1.270 114.438 115.700 0.012 0.000 2.602 166 S HA 0.146 4.617 4.470 0.000 0.000 0.240 166 S C 0.266 174.821 174.600 -0.075 0.000 0.992 166 S CA -0.134 58.020 58.200 -0.077 0.000 0.971 166 S CB 0.228 63.380 63.200 -0.081 0.000 0.855 166 S HN 0.087 nan 8.310 nan 0.000 0.481 167 T N 1.968 116.489 114.554 -0.055 0.000 2.770 167 T HA 0.502 4.852 4.350 0.000 0.000 0.283 167 T C 0.453 175.141 174.700 -0.019 0.000 0.988 167 T CA -0.574 61.503 62.100 -0.040 0.000 0.957 167 T CB 1.532 70.381 68.868 -0.032 0.000 0.930 167 T HN 0.244 nan 8.240 nan 0.000 0.443 168 G N 2.288 111.087 108.800 -0.002 0.000 2.343 168 G HA2 0.361 4.322 3.960 0.000 0.000 0.254 168 G HA3 0.361 4.322 3.960 0.000 0.000 0.254 168 G C -0.227 174.726 174.900 0.087 0.000 1.277 168 G CA -0.417 44.718 45.100 0.058 0.000 0.909 168 G HN 0.740 nan 8.290 nan 0.000 0.502 169 F N 2.679 122.609 119.950 -0.033 0.000 2.607 169 F HA 0.352 4.879 4.527 0.000 0.000 0.374 169 F C 0.447 176.260 175.800 0.023 0.000 1.104 169 F CA -0.090 57.866 58.000 -0.074 0.000 1.296 169 F CB 0.436 39.302 39.000 -0.223 0.000 1.085 169 F HN 0.236 nan 8.300 nan 0.000 0.584 170 I N 6.408 126.427 120.570 -0.919 0.000 2.448 170 I HA 0.596 4.766 4.170 0.000 0.000 0.281 170 I C 0.105 175.616 176.117 -1.009 0.000 1.027 170 I CA -0.256 60.645 61.300 -0.666 0.000 1.111 170 I CB 0.910 38.720 38.000 -0.317 0.000 1.236 170 I HN 0.855 nan 8.210 nan 0.000 0.452 171 G N 4.523 112.862 108.800 -0.769 0.000 2.345 171 G HA2 0.261 4.221 3.960 0.000 0.000 0.285 171 G HA3 0.261 4.221 3.960 0.000 0.000 0.285 171 G C -1.814 173.153 174.900 0.111 0.000 1.297 171 G CA -0.556 44.291 45.100 -0.422 0.000 0.875 171 G HN 0.488 nan 8.290 nan 0.000 0.506 172 c N -0.291 118.420 118.600 0.185 0.000 2.529 172 c HA 0.892 5.462 4.570 0.000 0.000 0.329 172 c C 0.067 174.437 174.090 0.467 0.000 1.194 172 c CA -0.404 56.119 56.329 0.323 0.000 1.779 172 c CB 0.544 43.110 42.510 0.093 0.000 2.322 172 c HN 0.625 nan 8.230 nan 0.000 0.500 173 I N 2.467 123.423 120.570 0.643 0.000 2.619 173 I HA 0.643 4.813 4.170 0.000 0.000 0.292 173 I C -0.292 176.118 176.117 0.488 0.000 1.100 173 I CA -0.466 61.164 61.300 0.550 0.000 1.043 173 I CB 1.762 39.977 38.000 0.359 0.000 1.239 173 I HN 0.823 nan 8.210 nan 0.000 0.420 174 R N 2.928 123.629 120.500 0.335 0.000 2.799 174 R HA 0.493 4.833 4.340 0.000 0.000 0.270 174 R C -1.483 174.848 176.300 0.052 0.000 1.010 174 R CA -0.713 55.447 56.100 0.100 0.000 0.916 174 R CB 1.461 31.661 30.300 -0.167 0.000 1.228 174 R HN 0.504 nan 8.270 nan 0.000 0.469 175 D N 0.300 120.706 120.400 0.011 0.000 2.737 175 D HA -0.109 4.531 4.640 0.000 0.000 0.238 175 D C -0.584 175.733 176.300 0.028 0.000 1.157 175 D CA 0.762 54.764 54.000 0.003 0.000 0.694 175 D CB -1.079 39.717 40.800 -0.007 0.000 1.021 175 D HN 0.335 nan 8.370 nan 0.000 0.420 176 V N 1.554 121.473 119.914 0.008 0.000 2.461 176 V HA 0.303 4.423 4.120 0.000 0.000 0.275 176 V C 0.822 176.901 176.094 -0.025 0.000 1.047 176 V CA -0.426 61.875 62.300 0.002 0.000 0.955 176 V CB 1.526 33.333 31.823 -0.027 0.000 0.988 176 V HN 0.130 nan 8.190 nan 0.000 0.471 177 I N 5.765 126.346 120.570 0.019 0.000 2.418 177 I HA 0.450 4.620 4.170 0.000 0.000 0.287 177 I C -0.337 175.801 176.117 0.036 0.000 1.008 177 I CA -0.681 60.619 61.300 0.000 0.000 1.104 177 I CB 1.641 39.645 38.000 0.008 0.000 1.264 177 I HN 0.232 nan 8.210 nan 0.000 0.438 178 V N 5.334 125.245 119.914 -0.006 0.000 2.357 178 V HA 0.330 4.450 4.120 0.000 0.000 0.284 178 V C -0.202 175.832 176.094 -0.101 0.000 1.018 178 V CA -0.505 61.788 62.300 -0.011 0.000 0.841 178 V CB 1.171 33.020 31.823 0.043 0.000 0.991 178 V HN 0.797 nan 8.190 nan 0.000 0.437 179 D N 4.406 124.697 120.400 -0.182 0.000 2.689 179 D HA -0.212 4.429 4.640 0.000 0.000 0.237 179 D C 1.126 177.314 176.300 -0.187 0.000 1.148 179 D CA 1.093 54.977 54.000 -0.193 0.000 0.656 179 D CB -0.617 40.086 40.800 -0.163 0.000 1.050 179 D HN 0.904 nan 8.370 nan 0.000 0.426 180 R N -3.102 117.302 120.500 -0.160 0.000 3.884 180 R HA -0.297 4.043 4.340 0.000 0.000 0.464 180 R C 0.574 176.815 176.300 -0.097 0.000 0.963 180 R CA 1.796 57.813 56.100 -0.138 0.000 1.408 180 R CB -1.119 29.071 30.300 -0.184 0.000 2.054 180 R HN 0.389 nan 8.270 nan 0.000 0.522 181 Q N 1.956 121.702 119.800 -0.090 0.000 2.257 181 Q HA 0.254 4.594 4.340 0.000 0.000 0.255 181 Q C -0.648 175.295 176.000 -0.094 0.000 0.920 181 Q CA -0.292 55.465 55.803 -0.076 0.000 0.927 181 Q CB 1.385 30.087 28.738 -0.060 0.000 1.229 181 Q HN 0.163 nan 8.270 nan 0.000 0.433 182 E N 3.199 123.326 120.200 -0.121 0.000 2.376 182 E HA 0.141 4.491 4.350 0.000 0.000 0.266 182 E C -1.123 175.293 176.600 -0.308 0.000 1.009 182 E CA -0.354 55.927 56.400 -0.199 0.000 0.902 182 E CB 0.566 30.127 29.700 -0.231 0.000 0.972 182 E HN 0.590 nan 8.360 nan 0.000 0.439 183 L N 5.075 126.128 121.223 -0.284 0.000 2.289 183 L HA 0.225 4.565 4.340 0.000 0.000 0.285 183 L C -0.989 175.681 176.870 -0.334 0.000 1.049 183 L CA -0.317 54.344 54.840 -0.297 0.000 0.804 183 L CB 1.067 42.953 42.059 -0.290 0.000 1.195 183 L HN 0.547 nan 8.230 nan 0.000 0.428 184 H N 5.767 124.823 119.070 -0.024 0.000 2.908 184 H HA 0.244 4.801 4.556 0.000 0.000 0.269 184 H C 1.066 176.456 175.328 0.105 0.000 1.303 184 H CA -0.274 55.798 56.048 0.040 0.000 1.341 184 H CB 0.466 30.263 29.762 0.059 0.000 1.519 184 H HN 0.640 nan 8.280 nan 0.000 0.505 185 L N 1.396 122.715 121.223 0.160 0.000 1.991 185 L HA -0.316 4.024 4.340 0.000 0.000 0.221 185 L C 1.792 178.868 176.870 0.345 0.000 1.079 185 L CA 1.418 56.411 54.840 0.254 0.000 0.778 185 L CB -0.532 41.650 42.059 0.204 0.000 0.893 185 L HN 0.454 nan 8.230 nan 0.000 0.437 186 V N -0.765 119.280 119.914 0.219 0.000 2.255 186 V HA -0.175 3.945 4.120 0.000 0.000 0.243 186 V C 2.467 178.641 176.094 0.133 0.000 1.038 186 V CA 1.608 63.992 62.300 0.140 0.000 1.008 186 V CB -0.442 31.443 31.823 0.104 0.000 0.645 186 V HN 0.404 nan 8.190 nan 0.000 0.449 187 E N -0.024 120.262 120.200 0.143 0.000 2.152 187 E HA -0.162 4.188 4.350 0.000 0.000 0.192 187 E C 1.763 178.438 176.600 0.124 0.000 0.983 187 E CA 0.988 57.444 56.400 0.094 0.000 0.818 187 E CB -0.336 29.385 29.700 0.034 0.000 0.758 187 E HN 0.564 nan 8.360 nan 0.000 0.467 188 D N 0.595 121.141 120.400 0.242 0.000 2.323 188 D HA 0.067 4.707 4.640 0.000 0.000 0.209 188 D C 0.501 176.952 176.300 0.251 0.000 0.973 188 D CA 0.252 54.427 54.000 0.293 0.000 0.874 188 D CB -0.053 40.982 40.800 0.392 0.000 0.930 188 D HN 0.030 nan 8.370 nan 0.000 0.521 189 A N 0.279 123.170 122.820 0.118 0.000 2.520 189 A HA 0.131 4.452 4.320 0.000 0.000 0.235 189 A C 1.129 178.585 177.584 -0.213 0.000 1.065 189 A CA 0.245 52.072 52.037 -0.351 0.000 0.764 189 A CB 0.288 19.121 19.000 -0.278 0.000 1.002 189 A HN 0.214 nan 8.150 nan 0.000 0.502 190 L N 0.969 122.021 121.223 -0.285 0.000 2.547 190 L HA 0.058 4.399 4.340 0.000 0.000 0.218 190 L C 1.634 178.425 176.870 -0.132 0.000 1.048 190 L CA 0.462 55.212 54.840 -0.150 0.000 0.859 190 L CB -0.306 41.684 42.059 -0.114 0.000 1.128 190 L HN 0.910 nan 8.230 nan 0.000 0.483 191 N N 0.079 118.669 118.700 -0.183 0.000 2.413 191 N HA -0.141 4.599 4.740 0.000 0.000 0.207 191 N C 0.112 175.533 175.510 -0.149 0.000 1.206 191 N CA 0.135 53.095 53.050 -0.150 0.000 0.832 191 N CB -0.642 37.718 38.487 -0.212 0.000 1.037 191 N HN 0.191 nan 8.380 nan 0.000 0.467 192 N N 1.787 120.410 118.700 -0.129 0.000 2.684 192 N HA -0.116 4.624 4.740 0.000 0.000 0.284 192 N C -2.286 173.155 175.510 -0.116 0.000 1.067 192 N CA 0.325 53.314 53.050 -0.102 0.000 0.791 192 N CB -0.122 38.325 38.487 -0.066 0.000 0.934 192 N HN 0.438 nan 8.380 nan 0.000 0.566 193 P HA 0.251 nan 4.420 nan 0.000 0.284 193 P C -0.624 176.607 177.300 -0.116 0.000 1.287 193 P CA -0.338 62.673 63.100 -0.148 0.000 0.824 193 P CB 0.608 32.193 31.700 -0.193 0.000 1.180 194 T N 1.772 116.260 114.554 -0.111 0.000 2.738 194 T HA 0.222 4.572 4.350 0.000 0.000 0.294 194 T C 0.526 175.141 174.700 -0.142 0.000 0.914 194 T CA -0.146 61.894 62.100 -0.101 0.000 1.052 194 T CB -0.506 68.316 68.868 -0.077 0.000 0.897 194 T HN 0.154 nan 8.240 nan 0.000 0.522 195 I N 4.949 125.430 120.570 -0.149 0.000 2.452 195 I HA 0.201 4.371 4.170 0.000 0.000 0.287 195 I C -0.073 175.890 176.117 -0.256 0.000 1.079 195 I CA -0.425 60.742 61.300 -0.222 0.000 1.387 195 I CB 0.217 38.086 38.000 -0.219 0.000 1.404 195 I HN 0.417 nan 8.210 nan 0.000 0.522 196 L N 7.371 128.423 121.223 -0.284 0.000 2.362 196 L HA 0.385 4.726 4.340 0.000 0.000 0.275 196 L C 0.163 176.893 176.870 -0.233 0.000 0.998 196 L CA -0.438 54.278 54.840 -0.207 0.000 0.820 196 L CB 1.320 43.304 42.059 -0.124 0.000 1.270 196 L HN 0.385 nan 8.230 nan 0.000 0.415 197 H N 1.083 120.160 119.070 0.012 0.000 2.502 197 H HA 0.195 4.751 4.556 0.000 0.000 0.327 197 H C 0.036 175.407 175.328 0.072 0.000 1.099 197 H CA -0.528 55.548 56.048 0.048 0.000 1.323 197 H CB 1.795 31.586 29.762 0.048 0.000 1.450 197 H HN 0.709 nan 8.280 nan 0.000 0.502 198 c N 0.000 118.751 118.600 0.251 0.000 2.653 198 c HA 0.000 4.570 4.570 0.000 0.000 0.325 198 c CA 0.000 56.463 56.329 0.224 0.000 1.963 198 c CB 0.000 42.715 42.510 0.342 0.000 2.134 198 c HN 0.000 nan 8.230 nan 0.000 0.568