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 2i9b_1_G DATA FIRST_RESID 1 DATA SEQUENCE LRcMQcKTNG DcRVEEcALG QDLcRTTIVR LXXXGEELEL VEKScTHSEK DATA SEQUENCE TNRTLSYRTG LKITSLTEVV cGLDLcNQGN SGXXXXXXXX XXXEcIScGS DATA SEQUENCE SDMScXXXXH QSLQcRSPEE QcLDVVTHWI QXXXXXXXKD DRHLRGcGYL DATA SEQUENCE PGcPGSNGFH NQDTFHFLKc cQTTKcNEGP ILELENLPQN GRQcYScKGQ DATA SEQUENCE STHGcSSEET FLIDcRGPMN QcLVATGTHE PKQQSYMVRG cATASXXXXA DATA SEQUENCE HLGDAFSMNH IDVSCcTKSG cNHPDLD 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.857 176.870 -0.022 0.000 1.165 1 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 1 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 2 R N 2.230 122.717 120.500 -0.022 0.000 2.584 2 R HA 0.823 5.163 4.340 0.000 0.000 0.276 2 R C -1.610 174.676 176.300 -0.023 0.000 1.046 2 R CA -0.805 55.281 56.100 -0.023 0.000 0.906 2 R CB 1.376 31.665 30.300 -0.018 0.000 1.215 2 R HN 0.569 nan 8.270 nan 0.000 0.449 3 c N 1.968 120.553 118.600 -0.026 0.000 2.710 3 c HA 0.633 5.203 4.570 0.000 0.000 0.367 3 c C -0.071 174.007 174.090 -0.021 0.000 1.315 3 c CA -1.038 55.276 56.329 -0.025 0.000 1.764 3 c CB 1.671 44.163 42.510 -0.030 0.000 2.182 3 c HN 0.729 nan 8.230 nan 0.000 0.491 4 M N 2.117 121.705 119.600 -0.020 0.000 2.318 4 M HA 0.376 4.856 4.480 0.000 0.000 0.347 4 M C -0.419 175.870 176.300 -0.018 0.000 1.175 4 M CA 0.311 55.600 55.300 -0.017 0.000 1.075 4 M CB 1.162 33.752 32.600 -0.015 0.000 1.614 4 M HN 0.874 nan 8.290 nan 0.000 0.456 5 Q N 1.723 121.513 119.800 -0.017 0.000 2.309 5 Q HA 0.603 4.943 4.340 0.000 0.000 0.270 5 Q C -1.762 174.230 176.000 -0.014 0.000 1.023 5 Q CA -0.662 55.131 55.803 -0.017 0.000 0.758 5 Q CB 1.315 30.042 28.738 -0.018 0.000 1.247 5 Q HN 0.650 nan 8.270 nan 0.000 0.455 6 c N 2.825 121.417 118.600 -0.013 0.000 2.417 6 c HA 0.521 5.092 4.570 0.000 0.000 0.324 6 c C 0.085 174.168 174.090 -0.011 0.000 1.240 6 c CA -0.741 55.581 56.329 -0.011 0.000 1.632 6 c CB 1.055 43.558 42.510 -0.011 0.000 2.241 6 c HN 0.845 nan 8.230 nan 0.000 0.499 7 K N 0.445 120.840 120.400 -0.009 0.000 2.168 7 K HA 0.164 4.484 4.320 0.000 0.000 0.258 7 K C 1.060 177.655 176.600 -0.008 0.000 1.010 7 K CA 0.005 56.287 56.287 -0.008 0.000 0.929 7 K CB 0.474 32.970 32.500 -0.007 0.000 0.998 7 K HN 0.720 nan 8.250 nan 0.000 0.479 8 T N 1.539 116.088 114.554 -0.007 0.000 3.584 8 T HA -0.017 4.333 4.350 0.000 0.000 0.252 8 T C 0.482 175.178 174.700 -0.006 0.000 1.103 8 T CA 0.816 62.912 62.100 -0.007 0.000 0.977 8 T CB -0.610 68.254 68.868 -0.006 0.000 1.044 8 T HN 0.633 nan 8.240 nan 0.000 0.589 9 N N -0.836 117.860 118.700 -0.005 0.000 2.266 9 N HA 0.299 5.039 4.740 0.000 0.000 0.217 9 N C 1.260 176.767 175.510 -0.005 0.000 1.211 9 N CA 0.647 53.694 53.050 -0.005 0.000 0.881 9 N CB 0.221 38.706 38.487 -0.004 0.000 1.153 9 N HN 0.261 nan 8.380 nan 0.000 0.489 10 G N -0.108 108.688 108.800 -0.006 0.000 2.559 10 G HA2 -0.085 3.875 3.960 0.000 0.000 0.202 10 G HA3 -0.085 3.875 3.960 0.000 0.000 0.202 10 G C -1.431 173.466 174.900 -0.006 0.000 0.992 10 G CA 0.008 45.105 45.100 -0.006 0.000 0.764 10 G HN 0.576 nan 8.290 nan 0.000 0.525 11 D N 0.334 120.730 120.400 -0.006 0.000 2.362 11 D HA 0.747 5.387 4.640 0.000 0.000 0.247 11 D C 0.440 176.735 176.300 -0.007 0.000 1.050 11 D CA -0.637 53.359 54.000 -0.006 0.000 0.839 11 D CB 1.398 42.195 40.800 -0.005 0.000 1.283 11 D HN 0.214 nan 8.370 nan 0.000 0.477 12 c N 1.029 119.624 118.600 -0.008 0.000 3.157 12 c HA 1.010 5.581 4.570 0.000 0.000 0.368 12 c C -0.365 173.720 174.090 -0.009 0.000 1.623 12 c CA -0.917 55.407 56.329 -0.009 0.000 1.530 12 c CB 1.219 43.723 42.510 -0.010 0.000 2.152 12 c HN 1.052 nan 8.230 nan 0.000 0.456 13 R N -1.145 119.349 120.500 -0.010 0.000 2.780 13 R HA 0.629 4.970 4.340 0.000 0.000 0.280 13 R C -2.087 174.206 176.300 -0.012 0.000 1.016 13 R CA -0.637 55.457 56.100 -0.010 0.000 0.854 13 R CB 0.833 31.127 30.300 -0.009 0.000 1.293 13 R HN 0.569 nan 8.270 nan 0.000 0.483 14 V N 1.436 121.344 119.914 -0.011 0.000 2.408 14 V HA 0.249 4.369 4.120 0.000 0.000 0.267 14 V C -0.317 175.769 176.094 -0.014 0.000 1.047 14 V CA -0.053 62.239 62.300 -0.013 0.000 0.937 14 V CB 1.004 32.820 31.823 -0.012 0.000 0.999 14 V HN 0.757 nan 8.190 nan 0.000 0.472 15 E N 4.955 125.144 120.200 -0.018 0.000 2.229 15 E HA 0.170 4.520 4.350 0.000 0.000 0.283 15 E C 0.057 176.644 176.600 -0.021 0.000 1.030 15 E CA -0.403 55.985 56.400 -0.020 0.000 0.836 15 E CB 0.921 30.606 29.700 -0.025 0.000 1.068 15 E HN 0.837 nan 8.360 nan 0.000 0.401 16 E N 5.318 125.506 120.200 -0.019 0.000 2.148 16 E HA 0.041 4.391 4.350 0.000 0.000 0.308 16 E C -0.712 175.873 176.600 -0.025 0.000 1.278 16 E CA -0.446 55.943 56.400 -0.019 0.000 1.368 16 E CB -0.372 29.319 29.700 -0.015 0.000 1.229 16 E HN 0.595 nan 8.360 nan 0.000 0.494 17 c N 2.817 121.398 118.600 -0.032 0.000 1.028 17 c HA -0.170 4.400 4.570 0.000 0.000 0.505 17 c C 1.013 175.075 174.090 -0.046 0.000 1.348 17 c CA 0.482 56.784 56.329 -0.045 0.000 1.848 17 c CB -1.653 40.830 42.510 -0.045 0.000 3.319 17 c HN 0.700 nan 8.230 nan 0.000 0.566 18 A N 8.006 130.790 122.820 -0.061 0.000 2.548 18 A HA 0.239 4.559 4.320 0.000 0.000 0.247 18 A C 0.701 178.260 177.584 -0.043 0.000 1.067 18 A CA -0.082 51.925 52.037 -0.051 0.000 0.757 18 A CB 0.121 19.083 19.000 -0.063 0.000 0.996 18 A HN 0.892 nan 8.150 nan 0.000 0.504 19 L N 3.337 124.551 121.223 -0.014 0.000 2.874 19 L HA 0.090 4.430 4.340 0.000 0.000 0.270 19 L C 1.291 178.180 176.870 0.032 0.000 1.404 19 L CA 1.742 56.583 54.840 0.002 0.000 1.192 19 L CB -1.505 40.557 42.059 0.005 0.000 1.415 19 L HN 1.076 nan 8.230 nan 0.000 0.443 20 G N 1.843 110.661 108.800 0.029 0.000 4.589 20 G HA2 -0.025 3.935 3.960 0.000 0.000 0.218 20 G HA3 -0.025 3.935 3.960 0.000 0.000 0.218 20 G C 0.226 175.137 174.900 0.020 0.000 0.678 20 G CA -0.446 44.727 45.100 0.122 0.000 0.859 20 G HN 0.442 nan 8.290 nan 0.000 0.650 21 Q N 1.551 121.290 119.800 -0.102 0.000 2.674 21 Q HA 0.262 4.602 4.340 0.000 0.000 0.249 21 Q C -0.173 175.775 176.000 -0.088 0.000 1.011 21 Q CA -0.361 55.337 55.803 -0.175 0.000 0.734 21 Q CB 1.179 29.737 28.738 -0.300 0.000 1.201 21 Q HN 0.398 nan 8.270 nan 0.000 0.498 22 D N 0.063 120.433 120.400 -0.050 0.000 2.363 22 D HA -0.019 4.621 4.640 0.000 0.000 0.220 22 D C 0.008 176.287 176.300 -0.035 0.000 0.994 22 D CA 0.385 54.365 54.000 -0.034 0.000 0.890 22 D CB 0.354 41.142 40.800 -0.019 0.000 0.906 22 D HN 0.150 nan 8.370 nan 0.000 0.530 23 L N 0.407 121.604 121.223 -0.042 0.000 2.334 23 L HA 0.371 4.712 4.340 0.000 0.000 0.276 23 L C -0.558 176.287 176.870 -0.041 0.000 1.014 23 L CA -0.879 53.939 54.840 -0.036 0.000 0.815 23 L CB 2.081 44.122 42.059 -0.029 0.000 1.268 23 L HN 0.063 nan 8.230 nan 0.000 0.428 24 c N 2.301 120.881 118.600 -0.033 0.000 2.341 24 c HA 0.783 5.353 4.570 0.000 0.000 0.338 24 c C 0.448 174.521 174.090 -0.027 0.000 1.257 24 c CA -0.822 55.488 56.329 -0.032 0.000 1.883 24 c CB 0.905 43.399 42.510 -0.028 0.000 2.334 24 c HN 0.886 nan 8.230 nan 0.000 0.524 25 R N 1.095 121.579 120.500 -0.027 0.000 2.875 25 R HA 0.883 5.223 4.340 0.000 0.000 0.251 25 R C -1.224 175.064 176.300 -0.019 0.000 1.123 25 R CA -0.313 55.774 56.100 -0.022 0.000 1.064 25 R CB 1.059 31.346 30.300 -0.022 0.000 1.205 25 R HN 0.568 nan 8.270 nan 0.000 0.503 26 T N 0.941 115.486 114.554 -0.016 0.000 3.293 26 T HA 0.261 4.612 4.350 0.000 0.000 0.320 26 T C -1.388 173.305 174.700 -0.011 0.000 0.995 26 T CA -0.647 61.445 62.100 -0.014 0.000 1.041 26 T CB 1.728 70.588 68.868 -0.013 0.000 1.058 26 T HN 0.607 nan 8.240 nan 0.000 0.453 27 T N 4.512 119.059 114.554 -0.011 0.000 2.788 27 T HA 0.586 4.936 4.350 0.000 0.000 0.296 27 T C -0.023 174.672 174.700 -0.008 0.000 1.009 27 T CA -0.446 61.649 62.100 -0.009 0.000 0.949 27 T CB 0.254 69.116 68.868 -0.010 0.000 0.946 27 T HN 0.441 nan 8.240 nan 0.000 0.453 28 I N 2.984 123.549 120.570 -0.007 0.000 2.441 28 I HA 0.560 4.730 4.170 0.000 0.000 0.295 28 I C -0.306 175.806 176.117 -0.009 0.000 0.994 28 I CA -1.264 60.031 61.300 -0.009 0.000 1.144 28 I CB 2.025 40.019 38.000 -0.010 0.000 1.314 28 I HN 0.271 nan 8.210 nan 0.000 0.445 29 V N 6.931 126.838 119.914 -0.011 0.000 2.378 29 V HA 0.543 4.663 4.120 0.000 0.000 0.288 29 V C -0.678 175.400 176.094 -0.026 0.000 1.016 29 V CA -0.453 61.837 62.300 -0.016 0.000 0.840 29 V CB 1.518 33.336 31.823 -0.009 0.000 0.994 29 V HN 0.772 nan 8.190 nan 0.000 0.431 30 R N 5.431 125.908 120.500 -0.038 0.000 2.338 30 R HA 0.770 5.110 4.340 0.000 0.000 0.317 30 R C -0.978 175.285 176.300 -0.062 0.000 0.968 30 R CA -0.216 55.858 56.100 -0.042 0.000 0.849 30 R CB 1.298 31.575 30.300 -0.039 0.000 1.128 30 R HN 0.877 nan 8.270 nan 0.000 0.448 36 E N 0.043 120.238 120.200 -0.009 0.000 2.284 36 E HA 0.681 5.032 4.350 0.000 0.000 0.255 36 E C -0.751 175.841 176.600 -0.014 0.000 1.052 36 E CA -0.767 55.627 56.400 -0.010 0.000 0.904 36 E CB 2.060 31.756 29.700 -0.008 0.000 1.217 36 E HN 0.181 nan 8.360 nan 0.000 0.438 37 E N 1.067 121.259 120.200 -0.014 0.000 2.287 37 E HA 0.273 4.623 4.350 0.000 0.000 0.274 37 E C -1.585 175.005 176.600 -0.017 0.000 0.896 37 E CA -0.283 56.106 56.400 -0.019 0.000 0.788 37 E CB 1.043 30.732 29.700 -0.019 0.000 1.244 37 E HN 0.311 nan 8.360 nan 0.000 0.408 38 L N 3.036 124.247 121.223 -0.019 0.000 2.334 38 L HA 0.563 4.903 4.340 0.000 0.000 0.275 38 L C -0.098 176.761 176.870 -0.018 0.000 1.036 38 L CA -0.596 54.234 54.840 -0.016 0.000 0.807 38 L CB 1.571 43.621 42.059 -0.015 0.000 1.231 38 L HN 0.576 nan 8.230 nan 0.000 0.438 39 E N 2.652 122.844 120.200 -0.015 0.000 2.260 39 E HA 0.516 4.866 4.350 0.000 0.000 0.266 39 E C -1.882 174.711 176.600 -0.012 0.000 0.887 39 E CA -0.687 55.704 56.400 -0.015 0.000 0.777 39 E CB 1.625 31.317 29.700 -0.014 0.000 1.205 39 E HN 0.342 nan 8.360 nan 0.000 0.414 40 L N 4.322 125.538 121.223 -0.012 0.000 2.333 40 L HA 0.494 4.834 4.340 0.000 0.000 0.280 40 L C -0.892 175.972 176.870 -0.009 0.000 1.004 40 L CA -0.827 54.008 54.840 -0.009 0.000 0.820 40 L CB 1.791 43.846 42.059 -0.007 0.000 1.247 40 L HN 0.371 nan 8.230 nan 0.000 0.416 41 V N 2.217 122.126 119.914 -0.009 0.000 2.555 41 V HA 0.596 4.716 4.120 0.000 0.000 0.302 41 V C -0.414 175.674 176.094 -0.010 0.000 1.038 41 V CA -0.689 61.605 62.300 -0.010 0.000 0.887 41 V CB 2.003 33.820 31.823 -0.010 0.000 0.991 41 V HN 0.771 nan 8.190 nan 0.000 0.434 42 E N 3.179 123.373 120.200 -0.010 0.000 2.272 42 E HA 0.641 4.992 4.350 0.000 0.000 0.269 42 E C -1.362 175.230 176.600 -0.013 0.000 0.877 42 E CA -0.755 55.639 56.400 -0.012 0.000 0.755 42 E CB 2.070 31.763 29.700 -0.012 0.000 1.192 42 E HN 0.676 nan 8.360 nan 0.000 0.422 43 K N 1.373 121.764 120.400 -0.014 0.000 2.443 43 K HA 0.699 5.019 4.320 0.000 0.000 0.251 43 K C -1.254 175.335 176.600 -0.019 0.000 0.972 43 K CA -0.714 55.563 56.287 -0.017 0.000 0.833 43 K CB 2.119 34.609 32.500 -0.016 0.000 1.317 43 K HN 0.676 nan 8.250 nan 0.000 0.441 44 S N -0.719 114.968 115.700 -0.023 0.000 2.653 44 S HA 0.236 4.706 4.470 0.000 0.000 0.264 44 S C -0.860 173.720 174.600 -0.034 0.000 1.070 44 S CA -1.076 57.108 58.200 -0.028 0.000 0.885 44 S CB -0.118 63.065 63.200 -0.028 0.000 1.157 44 S HN 0.632 nan 8.310 nan 0.000 0.479 45 c N 0.783 119.357 118.600 -0.045 0.000 2.411 45 c HA 0.988 5.559 4.570 0.000 0.000 0.358 45 c C 0.830 174.879 174.090 -0.069 0.000 1.349 45 c CA 0.344 56.638 56.329 -0.058 0.000 2.326 45 c CB 1.240 43.706 42.510 -0.074 0.000 2.166 45 c HN 1.041 nan 8.230 nan 0.000 0.609 46 T N -1.625 112.878 114.554 -0.085 0.000 2.885 46 T HA 0.329 4.679 4.350 0.000 0.000 0.322 46 T C -1.299 173.337 174.700 -0.107 0.000 1.387 46 T CA -0.511 61.541 62.100 -0.080 0.000 1.041 46 T CB 0.443 69.290 68.868 -0.035 0.000 1.287 46 T HN 0.750 nan 8.240 nan 0.000 0.491 47 H N 1.750 120.764 119.070 -0.093 0.000 3.001 47 H HA 0.128 4.684 4.556 0.000 0.000 0.334 47 H C 1.933 177.190 175.328 -0.120 0.000 1.034 47 H CA 1.333 57.294 56.048 -0.146 0.000 1.420 47 H CB 0.893 30.492 29.762 -0.272 0.000 1.405 47 H HN 0.714 nan 8.280 nan 0.000 0.593 48 S N 2.038 117.741 115.700 0.005 0.000 2.421 48 S HA -0.342 4.128 4.470 0.000 0.000 0.239 48 S C 1.429 176.012 174.600 -0.028 0.000 1.054 48 S CA 1.955 60.144 58.200 -0.017 0.000 1.035 48 S CB -0.196 62.997 63.200 -0.012 0.000 0.840 48 S HN 0.786 nan 8.310 nan 0.000 0.475 49 E N 0.753 120.930 120.200 -0.038 0.000 2.482 49 E HA 0.064 4.414 4.350 0.000 0.000 0.196 49 E C 0.155 176.738 176.600 -0.029 0.000 1.047 49 E CA 0.188 56.560 56.400 -0.047 0.000 0.869 49 E CB 0.104 29.765 29.700 -0.064 0.000 0.836 49 E HN 0.383 nan 8.360 nan 0.000 0.520 50 K N 1.637 122.025 120.400 -0.021 0.000 2.319 50 K HA 0.090 4.410 4.320 0.000 0.000 0.265 50 K C 0.424 177.020 176.600 -0.006 0.000 1.000 50 K CA 0.336 56.614 56.287 -0.015 0.000 0.943 50 K CB 0.921 33.412 32.500 -0.014 0.000 0.950 50 K HN 0.085 nan 8.250 nan 0.000 0.485 51 T N -1.447 113.110 114.554 0.006 0.000 2.864 51 T HA 0.331 4.681 4.350 0.000 0.000 0.299 51 T C -0.331 174.393 174.700 0.039 0.000 1.166 51 T CA -1.135 60.980 62.100 0.025 0.000 1.007 51 T CB 0.976 69.876 68.868 0.052 0.000 1.219 51 T HN 0.273 nan 8.240 nan 0.000 0.506 52 N N 2.504 121.226 118.700 0.037 0.000 2.359 52 N HA 0.182 4.922 4.740 0.000 0.000 0.261 52 N C 0.124 175.699 175.510 0.108 0.000 1.267 52 N CA 0.134 53.207 53.050 0.038 0.000 0.864 52 N CB 0.066 38.550 38.487 -0.005 0.000 1.063 52 N HN 0.750 nan 8.380 nan 0.000 0.474 53 R N -0.901 119.653 120.500 0.090 0.000 2.626 53 R HA 0.662 5.002 4.340 0.000 0.000 0.274 53 R C -1.106 175.246 176.300 0.085 0.000 1.031 53 R CA -0.922 55.255 56.100 0.127 0.000 0.898 53 R CB 1.592 31.935 30.300 0.071 0.000 1.222 53 R HN 0.377 nan 8.270 nan 0.000 0.455 54 T N 2.117 116.734 114.554 0.105 0.000 2.903 54 T HA 0.632 4.982 4.350 0.000 0.000 0.299 54 T C -1.604 173.139 174.700 0.071 0.000 1.093 54 T CA -0.784 61.360 62.100 0.074 0.000 1.002 54 T CB 1.667 70.575 68.868 0.067 0.000 1.127 54 T HN 0.599 nan 8.240 nan 0.000 0.488 55 L N 2.695 123.958 121.223 0.066 0.000 2.588 55 L HA 0.661 5.001 4.340 0.000 0.000 0.263 55 L C -1.378 175.556 176.870 0.106 0.000 0.935 55 L CA -0.326 54.570 54.840 0.092 0.000 0.891 55 L CB 2.078 44.200 42.059 0.105 0.000 1.318 55 L HN 0.783 nan 8.230 nan 0.000 0.409 56 S N 3.488 119.256 115.700 0.115 0.000 2.538 56 S HA 0.771 5.241 4.470 0.000 0.000 0.288 56 S C -1.654 173.041 174.600 0.159 0.000 1.108 56 S CA -0.462 57.775 58.200 0.061 0.000 0.971 56 S CB 1.642 64.853 63.200 0.017 0.000 1.041 56 S HN 0.538 nan 8.310 nan 0.000 0.483 57 Y N -0.580 119.726 120.300 0.009 0.000 2.399 57 Y HA 0.593 5.144 4.550 0.000 0.000 0.327 57 Y C -0.742 175.167 175.900 0.016 0.000 1.111 57 Y CA -1.219 56.888 58.100 0.012 0.000 1.047 57 Y CB 0.882 39.350 38.460 0.013 0.000 1.259 57 Y HN 0.432 nan 8.280 nan 0.000 0.434 58 R N 2.457 123.014 120.500 0.095 0.000 2.347 58 R HA 0.259 4.599 4.340 0.000 0.000 0.304 58 R C 0.036 176.411 176.300 0.124 0.000 1.072 58 R CA 0.396 56.525 56.100 0.048 0.000 0.980 58 R CB 1.170 31.495 30.300 0.041 0.000 0.986 58 R HN 0.981 nan 8.270 nan 0.000 0.448 59 T N 0.112 114.721 114.554 0.091 0.000 3.010 59 T HA 0.120 4.471 4.350 0.000 0.000 0.252 59 T C 0.866 175.616 174.700 0.084 0.000 1.047 59 T CA 0.596 62.776 62.100 0.133 0.000 1.140 59 T CB 0.532 69.478 68.868 0.131 0.000 0.885 59 T HN 0.778 nan 8.240 nan 0.000 0.464 60 G N 0.466 109.297 108.800 0.052 0.000 3.561 60 G HA2 0.395 4.356 3.960 0.000 0.000 0.248 60 G HA3 0.395 4.356 3.960 0.000 0.000 0.248 60 G C 0.120 175.035 174.900 0.024 0.000 3.909 60 G CA -0.817 44.307 45.100 0.040 0.000 0.463 60 G HN 0.291 nan 8.290 nan 0.000 0.270 61 L N -1.189 120.046 121.223 0.020 0.000 4.937 61 L HA -0.197 4.144 4.340 0.000 0.000 0.422 61 L C 1.069 177.939 176.870 -0.000 0.000 1.059 61 L CA 1.889 56.735 54.840 0.010 0.000 1.111 61 L CB -1.147 40.918 42.059 0.010 0.000 2.033 61 L HN 0.745 nan 8.230 nan 0.000 0.708 62 K N -0.154 120.242 120.400 -0.006 0.000 2.318 62 K HA 0.819 5.139 4.320 0.000 0.000 0.249 62 K C -0.754 175.813 176.600 -0.054 0.000 0.942 62 K CA -1.066 55.205 56.287 -0.026 0.000 0.808 62 K CB 2.704 35.190 32.500 -0.023 0.000 1.189 62 K HN -0.053 nan 8.250 nan 0.000 0.428 63 I N 1.571 122.094 120.570 -0.079 0.000 2.378 63 I HA 0.212 4.383 4.170 0.000 0.000 0.291 63 I C -0.677 175.323 176.117 -0.195 0.000 0.992 63 I CA -0.225 61.001 61.300 -0.123 0.000 1.154 63 I CB 2.229 40.181 38.000 -0.080 0.000 1.315 63 I HN 0.654 nan 8.210 nan 0.000 0.448 64 T N 4.342 118.677 114.554 -0.365 0.000 2.788 64 T HA 0.409 4.759 4.350 0.000 0.000 0.296 64 T C -0.222 174.271 174.700 -0.344 0.000 1.009 64 T CA -0.565 61.263 62.100 -0.453 0.000 0.949 64 T CB 0.584 68.890 68.868 -0.936 0.000 0.946 64 T HN 0.434 nan 8.240 nan 0.000 0.453 65 S N 3.791 119.389 115.700 -0.171 0.000 2.566 65 S HA 0.486 4.956 4.470 0.000 0.000 0.324 65 S C -0.289 174.285 174.600 -0.043 0.000 1.081 65 S CA -0.714 57.434 58.200 -0.087 0.000 1.105 65 S CB 0.240 63.406 63.200 -0.056 0.000 0.981 65 S HN 0.442 nan 8.310 nan 0.000 0.464 66 L N 3.100 124.320 121.223 -0.006 0.000 2.312 66 L HA 0.634 4.974 4.340 0.000 0.000 0.281 66 L C 0.441 177.321 176.870 0.017 0.000 1.070 66 L CA 0.058 54.907 54.840 0.016 0.000 0.805 66 L CB 1.341 43.430 42.059 0.050 0.000 1.174 66 L HN 0.467 nan 8.230 nan 0.000 0.434 67 T N 2.084 116.643 114.554 0.009 0.000 2.952 67 T HA 0.463 4.814 4.350 0.000 0.000 0.305 67 T C -1.227 173.477 174.700 0.006 0.000 1.064 67 T CA -0.677 61.429 62.100 0.010 0.000 1.008 67 T CB 1.906 70.775 68.868 0.002 0.000 1.078 67 T HN 0.590 nan 8.240 nan 0.000 0.459 68 E N 2.283 122.488 120.200 0.009 0.000 2.278 68 E HA 0.605 4.955 4.350 0.000 0.000 0.272 68 E C -1.639 174.963 176.600 0.003 0.000 0.890 68 E CA -0.619 55.783 56.400 0.003 0.000 0.770 68 E CB 1.446 31.146 29.700 0.001 0.000 1.212 68 E HN 0.348 nan 8.360 nan 0.000 0.415 69 V N 4.332 124.243 119.914 -0.004 0.000 2.555 69 V HA 0.496 4.616 4.120 0.000 0.000 0.302 69 V C -0.148 175.940 176.094 -0.011 0.000 1.038 69 V CA -0.794 61.501 62.300 -0.008 0.000 0.887 69 V CB 1.555 33.371 31.823 -0.012 0.000 0.991 69 V HN 0.545 nan 8.190 nan 0.000 0.434 70 V N 1.582 121.489 119.914 -0.012 0.000 2.628 70 V HA 0.928 5.048 4.120 0.000 0.000 0.306 70 V C -0.187 175.896 176.094 -0.018 0.000 1.045 70 V CA -0.763 61.528 62.300 -0.015 0.000 0.905 70 V CB 1.267 33.082 31.823 -0.014 0.000 0.997 70 V HN 1.138 nan 8.190 nan 0.000 0.436 71 c N 1.459 120.048 118.600 -0.019 0.000 2.994 71 c HA 0.979 5.549 4.570 0.000 0.000 0.304 71 c C 1.128 175.206 174.090 -0.020 0.000 1.273 71 c CA 0.287 56.604 56.329 -0.019 0.000 1.537 71 c CB 1.148 43.647 42.510 -0.018 0.000 2.001 71 c HN 1.257 nan 8.230 nan 0.000 0.471 72 G N 1.090 109.879 108.800 -0.019 0.000 2.664 72 G HA2 0.276 4.236 3.960 0.000 0.000 0.216 72 G HA3 0.276 4.236 3.960 0.000 0.000 0.216 72 G C 0.686 175.576 174.900 -0.018 0.000 1.243 72 G CA 0.317 45.406 45.100 -0.019 0.000 0.859 72 G HN 1.214 nan 8.290 nan 0.000 0.574 73 L N 0.036 121.249 121.223 -0.016 0.000 2.510 73 L HA 0.194 4.534 4.340 0.000 0.000 0.300 73 L C 0.082 176.943 176.870 -0.016 0.000 1.283 73 L CA -0.499 54.333 54.840 -0.015 0.000 0.834 73 L CB -0.072 41.979 42.059 -0.013 0.000 1.085 73 L HN 0.124 nan 8.230 nan 0.000 0.545 74 D N 0.770 121.162 120.400 -0.014 0.000 2.525 74 D HA 0.071 4.711 4.640 0.000 0.000 0.235 74 D C 0.987 177.278 176.300 -0.015 0.000 1.137 74 D CA 0.372 54.363 54.000 -0.015 0.000 0.868 74 D CB 0.430 41.223 40.800 -0.013 0.000 1.180 74 D HN 0.675 nan 8.370 nan 0.000 0.465 75 L N 2.227 123.440 121.223 -0.016 0.000 4.245 75 L HA -0.395 3.945 4.340 0.000 0.000 0.438 75 L C 1.734 178.595 176.870 -0.015 0.000 1.121 75 L CA 0.688 55.519 54.840 -0.015 0.000 0.984 75 L CB -1.888 40.163 42.059 -0.014 0.000 1.873 75 L HN 0.720 nan 8.230 nan 0.000 1.054 76 c N -2.974 115.616 118.600 -0.016 0.000 2.470 76 c HA -0.068 4.502 4.570 0.000 0.000 0.301 76 c C 1.929 176.010 174.090 -0.016 0.000 1.512 76 c CA 0.752 57.072 56.329 -0.015 0.000 1.678 76 c CB -1.906 40.595 42.510 -0.016 0.000 1.551 76 c HN 0.708 nan 8.230 nan 0.000 0.602 77 N N 0.465 119.156 118.700 -0.016 0.000 2.333 77 N HA -0.150 4.590 4.740 0.000 0.000 0.178 77 N C 2.028 177.530 175.510 -0.014 0.000 1.018 77 N CA 0.446 53.486 53.050 -0.016 0.000 0.882 77 N CB -0.344 38.132 38.487 -0.017 0.000 0.984 77 N HN 0.712 nan 8.380 nan 0.000 0.434 78 Q N 0.923 120.715 119.800 -0.013 0.000 2.362 78 Q HA -0.169 4.171 4.340 0.000 0.000 0.216 78 Q C 0.369 176.362 176.000 -0.012 0.000 1.002 78 Q CA 1.310 57.106 55.803 -0.012 0.000 0.937 78 Q CB -0.664 28.068 28.738 -0.011 0.000 0.937 78 Q HN 0.349 nan 8.270 nan 0.000 0.424 79 G N 1.674 110.467 108.800 -0.012 0.000 2.424 79 G HA2 -0.241 3.719 3.960 0.000 0.000 0.291 79 G HA3 -0.241 3.719 3.960 0.000 0.000 0.291 79 G C 0.308 175.201 174.900 -0.012 0.000 0.712 79 G CA 0.472 45.565 45.100 -0.012 0.000 1.874 79 G HN 0.626 nan 8.290 nan 0.000 0.434 80 N N 1.830 120.524 118.700 -0.011 0.000 2.062 80 N HA -0.228 4.512 4.740 0.000 0.000 0.191 80 N C 2.068 177.571 175.510 -0.010 0.000 1.042 80 N CA 1.422 54.466 53.050 -0.010 0.000 0.845 80 N CB 0.037 38.519 38.487 -0.009 0.000 1.024 80 N HN 0.517 nan 8.380 nan 0.000 0.424 81 S N -1.426 114.268 115.700 -0.010 0.000 1.885 81 S HA -0.214 4.256 4.470 0.000 0.000 0.220 81 S C 0.239 174.833 174.600 -0.010 0.000 0.988 81 S CA 2.420 60.613 58.200 -0.011 0.000 1.627 81 S CB -1.700 61.493 63.200 -0.012 0.000 2.182 81 S HN 1.072 nan 8.310 nan 0.000 0.556 95 c N 1.068 119.682 118.600 0.022 0.000 3.259 95 c HA 0.737 5.307 4.570 0.000 0.000 0.328 95 c C -0.050 174.049 174.090 0.016 0.000 1.425 95 c CA -0.899 55.441 56.329 0.017 0.000 1.465 95 c CB 1.107 43.625 42.510 0.014 0.000 1.890 95 c HN 0.910 nan 8.230 nan 0.000 0.450 96 I N 0.993 121.560 120.570 -0.005 0.000 2.918 96 I HA 0.629 4.799 4.170 0.000 0.000 0.316 96 I C 0.031 176.126 176.117 -0.037 0.000 1.001 96 I CA 0.510 61.803 61.300 -0.011 0.000 1.142 96 I CB 1.605 39.590 38.000 -0.023 0.000 1.356 96 I HN 0.757 nan 8.210 nan 0.000 0.524 97 S N 3.569 119.265 115.700 -0.007 0.000 2.537 97 S HA 0.742 5.212 4.470 0.000 0.000 0.270 97 S C -0.921 173.717 174.600 0.063 0.000 1.142 97 S CA -0.441 57.771 58.200 0.020 0.000 0.870 97 S CB 0.977 64.223 63.200 0.078 0.000 1.112 97 S HN 0.962 nan 8.310 nan 0.000 0.466 98 c N 1.357 119.995 118.600 0.064 0.000 3.251 98 c HA 1.073 5.644 4.570 0.000 0.000 0.376 98 c C 0.119 174.260 174.090 0.085 0.000 1.791 98 c CA 0.017 56.411 56.329 0.108 0.000 1.163 98 c CB 0.541 43.148 42.510 0.162 0.000 2.128 98 c HN 1.561 nan 8.230 nan 0.000 0.429 99 G N -0.226 108.622 108.800 0.079 0.000 2.547 99 G HA2 0.520 4.481 3.960 0.000 0.000 0.291 99 G HA3 0.520 4.481 3.960 0.000 0.000 0.291 99 G C -0.135 174.801 174.900 0.059 0.000 1.471 99 G CA 0.456 45.580 45.100 0.040 0.000 0.798 99 G HN 0.987 nan 8.290 nan 0.000 0.504 100 S N -0.179 115.556 115.700 0.058 0.000 2.425 100 S HA -0.041 4.429 4.470 0.000 0.000 0.225 100 S C 2.628 177.269 174.600 0.068 0.000 1.024 100 S CA 1.384 59.633 58.200 0.080 0.000 0.951 100 S CB -0.132 63.141 63.200 0.122 0.000 0.796 100 S HN 0.974 nan 8.310 nan 0.000 0.498 101 S N 2.354 118.094 115.700 0.066 0.000 2.429 101 S HA -0.258 4.212 4.470 0.000 0.000 0.251 101 S C 0.758 175.400 174.600 0.070 0.000 1.104 101 S CA 2.256 60.504 58.200 0.080 0.000 1.130 101 S CB -0.360 62.912 63.200 0.121 0.000 1.000 101 S HN 0.740 nan 8.310 nan 0.000 0.449 102 D N -1.305 119.135 120.400 0.067 0.000 2.940 102 D HA 0.187 4.827 4.640 0.000 0.000 0.366 102 D C 0.292 176.620 176.300 0.046 0.000 1.446 102 D CA -0.259 53.774 54.000 0.054 0.000 0.780 102 D CB -0.412 40.419 40.800 0.053 0.000 1.206 102 D HN 0.265 nan 8.370 nan 0.000 0.454 103 M N -0.032 119.595 119.600 0.045 0.000 2.612 103 M HA -0.243 4.237 4.480 0.000 0.000 0.194 103 M C 0.949 177.269 176.300 0.033 0.000 0.530 103 M CA 0.509 55.828 55.300 0.032 0.000 0.548 103 M CB -2.817 29.796 32.600 0.021 0.000 2.013 103 M HN 0.165 nan 8.290 nan 0.000 0.711 104 S N -0.782 114.948 115.700 0.051 0.000 2.402 104 S HA -0.108 4.363 4.470 0.000 0.000 0.233 104 S C 1.225 175.867 174.600 0.069 0.000 1.030 104 S CA 1.299 59.537 58.200 0.064 0.000 1.003 104 S CB -0.141 63.111 63.200 0.088 0.000 0.813 104 S HN 0.757 nan 8.310 nan 0.000 0.477 111 Q N 1.501 121.411 119.800 0.183 0.000 2.230 111 Q HA 0.388 4.728 4.340 0.000 0.000 0.253 111 Q C -0.699 175.353 176.000 0.087 0.000 0.919 111 Q CA -0.614 55.253 55.803 0.106 0.000 0.908 111 Q CB 1.551 30.339 28.738 0.082 0.000 1.245 111 Q HN 0.586 nan 8.270 nan 0.000 0.437 112 S N 2.429 118.168 115.700 0.065 0.000 2.572 112 S HA 0.366 4.837 4.470 0.000 0.000 0.279 112 S C -0.641 173.983 174.600 0.041 0.000 1.341 112 S CA -0.423 57.806 58.200 0.049 0.000 1.043 112 S CB 0.605 63.829 63.200 0.040 0.000 0.887 112 S HN 0.507 nan 8.310 nan 0.000 0.516 113 L N 2.599 123.843 121.223 0.035 0.000 2.464 113 L HA 0.439 4.779 4.340 0.000 0.000 0.266 113 L C -0.874 176.012 176.870 0.026 0.000 0.965 113 L CA -0.243 54.616 54.840 0.031 0.000 0.833 113 L CB 2.070 44.153 42.059 0.039 0.000 1.296 113 L HN 0.705 nan 8.230 nan 0.000 0.405 114 Q N 3.951 123.763 119.800 0.021 0.000 2.314 114 Q HA 0.429 4.769 4.340 0.000 0.000 0.259 114 Q C -1.256 174.755 176.000 0.018 0.000 0.951 114 Q CA -0.680 55.134 55.803 0.019 0.000 0.909 114 Q CB 1.052 29.799 28.738 0.015 0.000 1.236 114 Q HN 0.870 nan 8.270 nan 0.000 0.444 115 c N 4.568 123.180 118.600 0.021 0.000 2.619 115 c HA 0.143 4.713 4.570 0.000 0.000 0.389 115 c C 1.246 175.345 174.090 0.016 0.000 1.314 115 c CA -0.605 55.738 56.329 0.022 0.000 1.678 115 c CB -1.283 41.245 42.510 0.029 0.000 2.398 115 c HN 0.855 nan 8.230 nan 0.000 0.582 116 R N 1.051 121.558 120.500 0.012 0.000 2.328 116 R HA 0.125 4.465 4.340 0.000 0.000 0.206 116 R C -0.032 176.270 176.300 0.004 0.000 0.990 116 R CA 0.354 56.458 56.100 0.006 0.000 1.085 116 R CB -0.517 29.784 30.300 0.002 0.000 0.998 116 R HN 0.547 nan 8.270 nan 0.000 0.484 117 S N 0.074 115.779 115.700 0.008 0.000 2.547 117 S HA 0.358 4.828 4.470 0.000 0.000 0.281 117 S C -2.264 172.339 174.600 0.006 0.000 1.118 117 S CA -1.410 56.791 58.200 0.003 0.000 0.947 117 S CB 2.421 65.623 63.200 0.002 0.000 1.053 117 S HN -0.131 nan 8.310 nan 0.000 0.482 118 P HA -0.126 nan 4.420 nan 0.000 0.214 118 P C 0.905 178.206 177.300 0.001 0.000 1.163 118 P CA 1.271 64.370 63.100 -0.002 0.000 0.883 118 P CB 0.116 31.808 31.700 -0.013 0.000 0.788 119 E N -0.022 120.165 120.200 -0.022 0.000 2.118 119 E HA -0.141 4.209 4.350 0.000 0.000 0.195 119 E C 0.605 177.241 176.600 0.060 0.000 0.992 119 E CA 0.801 57.178 56.400 -0.037 0.000 0.804 119 E CB -0.887 28.718 29.700 -0.159 0.000 0.741 119 E HN 0.467 nan 8.360 nan 0.000 0.458 120 E N 1.254 121.491 120.200 0.061 0.000 2.442 120 E HA 0.007 4.357 4.350 0.000 0.000 0.262 120 E C -0.081 176.571 176.600 0.087 0.000 1.004 120 E CA 0.486 56.944 56.400 0.097 0.000 0.928 120 E CB 0.415 30.154 29.700 0.064 0.000 0.937 120 E HN 0.192 nan 8.360 nan 0.000 0.446 121 Q N 0.748 120.603 119.800 0.091 0.000 2.605 121 Q HA 0.372 4.712 4.340 0.000 0.000 0.296 121 Q C -1.107 174.916 176.000 0.038 0.000 1.056 121 Q CA -0.963 54.876 55.803 0.060 0.000 0.778 121 Q CB 1.800 30.575 28.738 0.061 0.000 1.497 121 Q HN 0.545 nan 8.270 nan 0.000 0.443 122 c N 1.745 120.360 118.600 0.026 0.000 2.585 122 c HA 0.471 5.041 4.570 0.000 0.000 0.406 122 c C -0.039 174.054 174.090 0.006 0.000 1.312 122 c CA -0.385 55.954 56.329 0.017 0.000 1.924 122 c CB -1.352 41.167 42.510 0.014 0.000 2.578 122 c HN 0.447 nan 8.230 nan 0.000 0.580 123 L N 2.723 123.948 121.223 0.003 0.000 2.371 123 L HA 0.603 4.943 4.340 0.000 0.000 0.262 123 L C -0.784 176.083 176.870 -0.006 0.000 1.006 123 L CA -0.285 54.550 54.840 -0.010 0.000 0.818 123 L CB 1.876 43.925 42.059 -0.017 0.000 1.354 123 L HN 0.518 nan 8.230 nan 0.000 0.415 124 D N 1.435 121.836 120.400 0.003 0.000 2.336 124 D HA 0.325 4.965 4.640 0.000 0.000 0.248 124 D C -1.364 174.948 176.300 0.020 0.000 1.326 124 D CA -0.198 53.815 54.000 0.022 0.000 0.973 124 D CB 1.700 42.539 40.800 0.066 0.000 1.255 124 D HN 0.091 nan 8.370 nan 0.000 0.558 125 V N 3.608 123.502 119.914 -0.033 0.000 2.385 125 V HA 0.374 4.494 4.120 0.000 0.000 0.269 125 V C 0.435 176.465 176.094 -0.106 0.000 1.043 125 V CA -0.680 61.580 62.300 -0.068 0.000 0.906 125 V CB 1.333 33.099 31.823 -0.095 0.000 0.995 125 V HN 0.349 nan 8.190 nan 0.000 0.467 126 V N 4.564 124.400 119.914 -0.130 0.000 2.472 126 V HA 0.632 4.753 4.120 0.000 0.000 0.290 126 V C 0.233 176.154 176.094 -0.288 0.000 1.037 126 V CA -0.105 62.005 62.300 -0.318 0.000 0.908 126 V CB 1.918 33.499 31.823 -0.403 0.000 0.985 126 V HN 0.968 nan 8.190 nan 0.000 0.454 127 T N 4.122 118.497 114.554 -0.297 0.000 3.335 127 T HA 0.314 4.664 4.350 0.000 0.000 0.321 127 T C -1.162 173.460 174.700 -0.130 0.000 0.960 127 T CA -0.398 61.590 62.100 -0.187 0.000 1.034 127 T CB 0.423 69.272 68.868 -0.032 0.000 1.040 127 T HN 0.788 nan 8.240 nan 0.000 0.454 128 H N 2.334 121.269 119.070 -0.226 0.000 2.589 128 H HA 0.188 4.744 4.556 0.000 0.000 0.351 128 H C 0.123 175.535 175.328 0.140 0.000 1.074 128 H CA -0.378 55.678 56.048 0.014 0.000 1.203 128 H CB 1.115 30.951 29.762 0.125 0.000 1.558 128 H HN 0.969 nan 8.280 nan 0.000 0.522 129 W N 5.009 125.983 121.300 -0.543 0.000 4.551 129 W HA -0.242 4.418 4.660 0.000 0.000 0.343 129 W C -1.597 174.910 176.519 -0.021 0.000 1.269 129 W CA 0.253 57.429 57.345 -0.281 0.000 0.799 129 W CB -1.083 28.268 29.460 -0.181 0.000 2.352 129 W HN 0.415 nan 8.180 nan 0.000 1.462 130 I N 1.908 122.417 120.570 -0.101 0.000 2.404 130 I HA 0.231 4.401 4.170 0.000 0.000 0.293 130 I C 1.077 177.129 176.117 -0.108 0.000 0.992 130 I CA -0.100 61.169 61.300 -0.051 0.000 1.149 130 I CB 1.290 39.446 38.000 0.259 0.000 1.315 130 I HN 0.250 nan 8.210 nan 0.000 0.446 140 D N 2.376 122.771 120.400 -0.007 0.000 2.455 140 D HA 0.003 4.643 4.640 0.000 0.000 0.241 140 D C -0.792 175.503 176.300 -0.009 0.000 1.138 140 D CA 0.387 54.383 54.000 -0.007 0.000 0.877 140 D CB 0.606 41.401 40.800 -0.008 0.000 1.187 140 D HN 0.136 nan 8.370 nan 0.000 0.451 141 D N 2.668 123.057 120.400 -0.019 0.000 2.472 141 D HA -0.072 4.569 4.640 0.000 0.000 0.248 141 D C 1.286 177.562 176.300 -0.040 0.000 1.174 141 D CA 0.071 54.054 54.000 -0.029 0.000 0.883 141 D CB 0.889 41.639 40.800 -0.083 0.000 1.149 141 D HN 0.394 nan 8.370 nan 0.000 0.488 142 R N 2.893 123.400 120.500 0.011 0.000 2.143 142 R HA -0.154 4.186 4.340 0.000 0.000 0.239 142 R C 0.448 176.693 176.300 -0.092 0.000 1.126 142 R CA 1.710 57.825 56.100 0.026 0.000 0.927 142 R CB -0.003 30.394 30.300 0.161 0.000 0.860 142 R HN 0.581 nan 8.270 nan 0.000 0.433 143 H N -1.396 117.664 119.070 -0.017 0.000 2.572 143 H HA 0.490 5.046 4.556 0.000 0.000 0.359 143 H C -1.253 174.015 175.328 -0.099 0.000 1.134 143 H CA -0.969 55.059 56.048 -0.033 0.000 1.187 143 H CB 1.749 31.515 29.762 0.006 0.000 1.597 143 H HN 0.059 nan 8.280 nan 0.000 0.524 144 L N 2.874 124.077 121.223 -0.034 0.000 2.543 144 L HA 0.366 4.706 4.340 0.000 0.000 0.265 144 L C -1.051 175.759 176.870 -0.102 0.000 0.945 144 L CA -0.238 54.497 54.840 -0.174 0.000 0.869 144 L CB 1.732 43.598 42.059 -0.322 0.000 1.294 144 L HN 0.590 nan 8.230 nan 0.000 0.405 145 R N 2.725 123.180 120.500 -0.075 0.000 2.686 145 R HA 0.936 5.276 4.340 0.000 0.000 0.283 145 R C -0.408 175.909 176.300 0.029 0.000 0.978 145 R CA -0.506 55.575 56.100 -0.033 0.000 0.897 145 R CB 2.313 32.566 30.300 -0.078 0.000 1.192 145 R HN 0.844 nan 8.270 nan 0.000 0.457 146 G N 0.637 109.458 108.800 0.036 0.000 2.513 146 G HA2 0.140 4.101 3.960 0.000 0.000 0.182 146 G HA3 0.140 4.101 3.960 0.000 0.000 0.182 146 G C -1.262 173.672 174.900 0.057 0.000 1.190 146 G CA -0.551 44.594 45.100 0.074 0.000 0.987 146 G HN 0.618 nan 8.290 nan 0.000 0.479 147 c N -0.021 118.621 118.600 0.070 0.000 2.423 147 c HA 1.088 5.658 4.570 0.000 0.000 0.378 147 c C 0.866 174.994 174.090 0.064 0.000 1.244 147 c CA 0.789 57.151 56.329 0.056 0.000 1.978 147 c CB 0.697 43.236 42.510 0.048 0.000 2.252 147 c HN 2.381 nan 8.230 nan 0.000 0.526 148 G N -0.162 108.678 108.800 0.066 0.000 2.340 148 G HA2 0.308 4.268 3.960 0.000 0.000 0.527 148 G HA3 0.308 4.268 3.960 0.000 0.000 0.527 148 G C -2.015 172.953 174.900 0.112 0.000 1.381 148 G CA -0.684 44.467 45.100 0.084 0.000 1.001 148 G HN 0.871 nan 8.290 nan 0.000 0.626 149 Y N 0.202 120.500 120.300 -0.003 0.000 2.376 149 Y HA 0.830 5.380 4.550 0.000 0.000 0.340 149 Y C -0.272 175.617 175.900 -0.018 0.000 0.965 149 Y CA -0.915 57.179 58.100 -0.011 0.000 1.078 149 Y CB 1.385 39.838 38.460 -0.011 0.000 1.193 149 Y HN 0.665 nan 8.280 nan 0.000 0.452 150 L N 6.830 127.721 121.223 -0.553 0.000 2.277 150 L HA 0.525 4.865 4.340 0.000 0.000 0.254 150 L C -1.866 174.701 176.870 -0.505 0.000 1.044 150 L CA -2.318 52.306 54.840 -0.361 0.000 0.842 150 L CB 2.284 44.208 42.059 -0.225 0.000 1.422 150 L HN 0.405 nan 8.230 nan 0.000 0.422 151 P HA -0.111 nan 4.420 nan 0.000 0.215 151 P C 1.386 178.561 177.300 -0.209 0.000 1.153 151 P CA 1.339 64.328 63.100 -0.185 0.000 0.853 151 P CB 0.149 31.779 31.700 -0.117 0.000 0.788 152 G N -0.601 108.067 108.800 -0.220 0.000 2.469 152 G HA2 -0.256 3.704 3.960 0.000 0.000 0.219 152 G HA3 -0.256 3.704 3.960 0.000 0.000 0.219 152 G C 0.592 175.373 174.900 -0.198 0.000 1.150 152 G CA 0.329 45.310 45.100 -0.197 0.000 0.763 152 G HN 0.298 nan 8.290 nan 0.000 0.561 153 c N 1.425 119.857 118.600 -0.279 0.000 2.674 153 c HA 0.163 4.733 4.570 0.000 0.000 0.405 153 c C -0.301 173.698 174.090 -0.153 0.000 1.285 153 c CA -0.266 55.908 56.329 -0.258 0.000 1.845 153 c CB 1.023 43.271 42.510 -0.437 0.000 2.689 153 c HN 0.394 nan 8.230 nan 0.000 0.643 154 P HA 0.165 nan 4.420 nan 0.000 0.257 154 P C 0.815 178.091 177.300 -0.041 0.000 1.325 154 P CA 0.387 63.464 63.100 -0.038 0.000 0.850 154 P CB -0.081 31.630 31.700 0.019 0.000 1.324 155 G N 0.392 109.156 108.800 -0.060 0.000 2.608 155 G HA2 0.259 4.219 3.960 0.000 0.000 0.212 155 G HA3 0.259 4.219 3.960 0.000 0.000 0.212 155 G C -0.601 174.257 174.900 -0.071 0.000 1.572 155 G CA -0.010 45.059 45.100 -0.052 0.000 1.064 155 G HN 0.252 nan 8.290 nan 0.000 0.556 156 S N 0.089 115.732 115.700 -0.096 0.000 2.465 156 S HA 0.244 4.715 4.470 0.000 0.000 0.186 156 S C -1.095 173.354 174.600 -0.252 0.000 0.839 156 S CA -0.729 57.379 58.200 -0.153 0.000 1.037 156 S CB -0.593 62.608 63.200 0.002 0.000 1.407 156 S HN 0.960 nan 8.310 nan 0.000 0.396 157 N N 2.000 120.448 118.700 -0.419 0.000 2.404 157 N HA 0.883 5.623 4.740 0.000 0.000 0.297 157 N C 0.048 175.194 175.510 -0.606 0.000 1.163 157 N CA -0.485 52.348 53.050 -0.360 0.000 0.864 157 N CB 1.499 39.876 38.487 -0.184 0.000 1.247 157 N HN 0.603 nan 8.380 nan 0.000 0.510 158 G N -1.399 107.322 108.800 -0.131 0.000 2.684 158 G HA2 0.655 4.615 3.960 0.000 0.000 0.290 158 G HA3 0.655 4.615 3.960 0.000 0.000 0.290 158 G C -2.175 172.983 174.900 0.429 0.000 1.425 158 G CA -0.736 44.485 45.100 0.201 0.000 0.822 158 G HN 0.555 nan 8.290 nan 0.000 0.482 159 F N 0.965 121.160 119.950 0.409 0.000 2.654 159 F HA 0.757 5.284 4.527 0.000 0.000 0.308 159 F C -1.106 175.070 175.800 0.627 0.000 1.108 159 F CA -0.646 57.628 58.000 0.457 0.000 0.957 159 F CB 2.210 41.502 39.000 0.485 0.000 1.309 159 F HN 0.906 nan 8.300 nan 0.000 0.446 160 H N 2.854 121.462 119.070 -0.769 0.000 3.068 160 H HA 0.534 5.090 4.556 0.000 0.000 0.342 160 H C -2.013 172.876 175.328 -0.730 0.000 1.284 160 H CA -0.672 55.114 56.048 -0.436 0.000 1.181 160 H CB 1.831 31.564 29.762 -0.049 0.000 1.898 160 H HN 0.840 nan 8.280 nan 0.000 0.540 161 N N 0.700 119.214 118.700 -0.311 0.000 3.587 161 N HA 0.014 4.754 4.740 0.000 0.000 0.339 161 N C 0.549 176.081 175.510 0.037 0.000 1.636 161 N CA -0.509 52.395 53.050 -0.244 0.000 0.788 161 N CB 0.407 38.812 38.487 -0.136 0.000 2.205 161 N HN 0.442 nan 8.380 nan 0.000 0.600 162 Q N -0.138 119.698 119.800 0.060 0.000 2.002 162 Q HA -0.035 4.305 4.340 0.000 0.000 0.204 162 Q C 0.478 176.611 176.000 0.222 0.000 0.988 162 Q CA 2.167 58.074 55.803 0.172 0.000 0.843 162 Q CB -0.720 28.177 28.738 0.266 0.000 0.908 162 Q HN 0.656 nan 8.270 nan 0.000 0.420 163 D N -0.792 119.779 120.400 0.286 0.000 2.249 163 D HA 0.005 4.646 4.640 0.000 0.000 0.205 163 D C 0.359 177.003 176.300 0.573 0.000 0.962 163 D CA 0.716 54.984 54.000 0.447 0.000 0.860 163 D CB 0.353 41.445 40.800 0.488 0.000 0.955 163 D HN 0.211 nan 8.370 nan 0.000 0.505 164 T N -1.442 113.390 114.554 0.462 0.000 2.883 164 T HA 0.485 4.836 4.350 0.000 0.000 0.301 164 T C -2.095 172.887 174.700 0.471 0.000 1.158 164 T CA -0.827 61.566 62.100 0.489 0.000 1.007 164 T CB 1.168 70.303 68.868 0.445 0.000 1.186 164 T HN -0.160 nan 8.240 nan 0.000 0.499 165 F N 4.207 124.259 119.950 0.169 0.000 2.562 165 F HA 0.601 5.128 4.527 0.000 0.000 0.319 165 F C -1.262 174.530 175.800 -0.014 0.000 1.154 165 F CA -0.962 57.114 58.000 0.127 0.000 0.931 165 F CB 1.171 40.200 39.000 0.048 0.000 1.198 165 F HN 0.676 nan 8.300 nan 0.000 0.444 166 H N 6.101 125.220 119.070 0.082 0.000 2.572 166 H HA 0.529 5.085 4.556 0.000 0.000 0.359 166 H C -1.631 173.583 175.328 -0.189 0.000 1.134 166 H CA -0.543 55.412 56.048 -0.156 0.000 1.187 166 H CB 2.502 32.273 29.762 0.015 0.000 1.597 166 H HN 0.676 nan 8.280 nan 0.000 0.524 167 F N 2.528 122.279 119.950 -0.331 0.000 2.608 167 F HA 0.352 4.879 4.527 0.000 0.000 0.309 167 F C -1.800 173.920 175.800 -0.134 0.000 1.103 167 F CA -0.932 56.955 58.000 -0.189 0.000 0.954 167 F CB 1.610 40.480 39.000 -0.215 0.000 1.267 167 F HN 0.325 nan 8.300 nan 0.000 0.444 168 L N 5.614 126.494 121.223 -0.572 0.000 2.446 168 L HA 0.539 4.879 4.340 0.000 0.000 0.268 168 L C -1.724 174.899 176.870 -0.411 0.000 0.975 168 L CA -0.462 54.168 54.840 -0.349 0.000 0.848 168 L CB 1.469 43.342 42.059 -0.310 0.000 1.225 168 L HN 0.615 nan 8.230 nan 0.000 0.410 169 K N 4.672 125.001 120.400 -0.118 0.000 2.358 169 K HA 0.717 5.037 4.320 0.000 0.000 0.260 169 K C -1.488 175.100 176.600 -0.021 0.000 0.956 169 K CA -0.391 55.891 56.287 -0.009 0.000 0.834 169 K CB 1.121 33.780 32.500 0.265 0.000 1.102 169 K HN 0.771 nan 8.250 nan 0.000 0.431 170 c N 3.735 122.310 118.600 -0.042 0.000 2.411 170 c HA 0.723 5.293 4.570 0.000 0.000 0.330 170 c C -0.044 174.044 174.090 -0.003 0.000 1.224 170 c CA -0.793 55.514 56.329 -0.037 0.000 1.770 170 c CB -0.319 42.145 42.510 -0.077 0.000 2.297 170 c HN 1.035 nan 8.230 nan 0.000 0.507 171 c N 2.394 120.998 118.600 0.008 0.000 3.340 171 c HA 0.745 5.315 4.570 0.000 0.000 0.333 171 c C 0.296 174.399 174.090 0.023 0.000 1.464 171 c CA -0.308 56.033 56.329 0.020 0.000 1.337 171 c CB 1.402 43.929 42.510 0.030 0.000 1.740 171 c HN 0.820 nan 8.230 nan 0.000 0.450 172 Q N 1.091 120.906 119.800 0.025 0.000 2.532 172 Q HA 0.225 4.565 4.340 0.000 0.000 0.247 172 Q C 1.180 177.195 176.000 0.025 0.000 0.872 172 Q CA 1.495 57.314 55.803 0.027 0.000 0.963 172 Q CB -0.125 28.629 28.738 0.027 0.000 1.159 172 Q HN 1.064 nan 8.270 nan 0.000 0.598 173 T N -1.312 113.256 114.554 0.024 0.000 2.625 173 T HA 0.062 4.413 4.350 0.000 0.000 0.357 173 T C 0.539 175.252 174.700 0.023 0.000 1.053 173 T CA 0.195 62.309 62.100 0.023 0.000 1.037 173 T CB -0.118 68.764 68.868 0.023 0.000 1.123 173 T HN 0.216 nan 8.240 nan 0.000 0.520 174 T N 0.218 114.786 114.554 0.023 0.000 2.832 174 T HA 0.218 4.568 4.350 0.000 0.000 0.296 174 T C 0.459 175.175 174.700 0.026 0.000 0.968 174 T CA -0.395 61.719 62.100 0.023 0.000 1.107 174 T CB -0.546 68.336 68.868 0.022 0.000 0.916 174 T HN 0.721 nan 8.240 nan 0.000 0.517 175 K N 2.385 122.801 120.400 0.027 0.000 2.971 175 K HA -0.239 4.081 4.320 0.000 0.000 0.265 175 K C 1.715 178.331 176.600 0.026 0.000 1.052 175 K CA 0.523 56.828 56.287 0.030 0.000 0.780 175 K CB -2.311 30.216 32.500 0.045 0.000 1.214 175 K HN 0.768 nan 8.250 nan 0.000 0.478 176 c N 2.425 121.038 118.600 0.022 0.000 2.318 176 c HA -0.255 4.316 4.570 0.000 0.000 0.272 176 c C 2.246 176.346 174.090 0.018 0.000 1.156 176 c CA 2.110 58.452 56.329 0.022 0.000 1.783 176 c CB -0.877 41.646 42.510 0.021 0.000 2.023 176 c HN 0.800 nan 8.230 nan 0.000 0.437 177 N N 0.907 119.608 118.700 0.002 0.000 2.575 177 N HA -0.037 4.703 4.740 0.000 0.000 0.192 177 N C 0.485 175.965 175.510 -0.050 0.000 1.200 177 N CA 0.424 53.466 53.050 -0.013 0.000 0.897 177 N CB -0.840 37.633 38.487 -0.025 0.000 0.990 177 N HN 0.804 nan 8.380 nan 0.000 0.449 178 E N -0.358 119.826 120.200 -0.027 0.000 2.391 178 E HA 0.437 4.788 4.350 0.000 0.000 0.255 178 E C 0.425 177.080 176.600 0.092 0.000 1.187 178 E CA 0.261 56.671 56.400 0.017 0.000 0.941 178 E CB 0.475 30.242 29.700 0.112 0.000 1.010 178 E HN 0.363 nan 8.360 nan 0.000 0.458 179 G N 1.290 110.214 108.800 0.206 0.000 2.293 179 G HA2 -0.064 3.897 3.960 0.000 0.000 0.282 179 G HA3 -0.064 3.897 3.960 0.000 0.000 0.282 179 G C -2.649 172.331 174.900 0.134 0.000 1.299 179 G CA -0.563 44.615 45.100 0.131 0.000 1.018 179 G HN 0.578 nan 8.290 nan 0.000 0.478 180 P HA 0.461 nan 4.420 nan 0.000 0.271 180 P C 0.389 177.722 177.300 0.056 0.000 1.218 180 P CA -0.308 62.820 63.100 0.046 0.000 0.780 180 P CB 0.483 32.191 31.700 0.014 0.000 0.901 181 I N 2.086 122.680 120.570 0.039 0.000 2.892 181 I HA 0.001 4.171 4.170 0.000 0.000 0.287 181 I C 1.147 177.293 176.117 0.048 0.000 1.205 181 I CA -0.115 61.199 61.300 0.024 0.000 1.409 181 I CB -0.509 37.442 38.000 -0.082 0.000 1.367 181 I HN 0.383 nan 8.210 nan 0.000 0.597 182 L N 5.120 126.424 121.223 0.135 0.000 2.589 182 L HA 0.249 4.589 4.340 0.000 0.000 0.244 182 L C 0.282 177.314 176.870 0.269 0.000 1.159 182 L CA -0.278 54.634 54.840 0.121 0.000 1.074 182 L CB -0.235 41.845 42.059 0.034 0.000 1.391 182 L HN 0.534 nan 8.230 nan 0.000 0.423 183 E N 1.573 121.879 120.200 0.177 0.000 2.331 183 E HA 0.003 4.353 4.350 0.000 0.000 0.272 183 E C 0.788 177.351 176.600 -0.062 0.000 1.036 183 E CA -0.166 56.339 56.400 0.175 0.000 0.864 183 E CB 2.397 32.143 29.700 0.077 0.000 1.035 183 E HN 0.535 nan 8.360 nan 0.000 0.408 184 L N 3.182 124.241 121.223 -0.272 0.000 2.046 184 L HA -0.193 4.148 4.340 0.000 0.000 0.208 184 L C 2.061 178.673 176.870 -0.431 0.000 1.077 184 L CA 1.502 55.910 54.840 -0.720 0.000 0.747 184 L CB -0.073 41.318 42.059 -1.114 0.000 0.896 184 L HN 0.495 nan 8.230 nan 0.000 0.432 185 E N -0.520 119.516 120.200 -0.273 0.000 2.463 185 E HA -0.205 4.145 4.350 0.000 0.000 0.201 185 E C 1.065 177.568 176.600 -0.161 0.000 1.045 185 E CA 0.789 57.070 56.400 -0.198 0.000 0.872 185 E CB -0.674 28.941 29.700 -0.142 0.000 0.797 185 E HN 0.626 nan 8.360 nan 0.000 0.538 186 N N 0.965 119.567 118.700 -0.163 0.000 2.376 186 N HA 0.047 4.787 4.740 0.000 0.000 0.177 186 N C 0.713 176.137 175.510 -0.144 0.000 1.024 186 N CA 0.321 53.295 53.050 -0.126 0.000 0.893 186 N CB 0.054 38.479 38.487 -0.104 0.000 0.980 186 N HN 0.245 nan 8.380 nan 0.000 0.439 187 L N 3.595 124.695 121.223 -0.206 0.000 2.361 187 L HA 0.231 4.571 4.340 0.000 0.000 0.278 187 L C -2.047 174.721 176.870 -0.171 0.000 1.113 187 L CA -1.548 53.168 54.840 -0.208 0.000 0.849 187 L CB 0.194 42.069 42.059 -0.306 0.000 1.155 187 L HN -0.132 nan 8.230 nan 0.000 0.452 188 P HA 0.034 nan 4.420 nan 0.000 0.271 188 P C -0.968 176.284 177.300 -0.080 0.000 1.220 188 P CA -0.461 62.587 63.100 -0.087 0.000 0.768 188 P CB 0.612 32.275 31.700 -0.062 0.000 0.848 189 Q N 2.739 122.499 119.800 -0.067 0.000 2.330 189 Q HA 0.017 4.357 4.340 0.000 0.000 0.279 189 Q C 0.616 176.599 176.000 -0.028 0.000 1.024 189 Q CA 0.304 56.079 55.803 -0.046 0.000 0.900 189 Q CB 0.014 28.730 28.738 -0.037 0.000 1.221 189 Q HN 0.551 nan 8.270 nan 0.000 0.396 190 N N 1.226 119.918 118.700 -0.014 0.000 2.295 190 N HA 0.112 4.852 4.740 0.000 0.000 0.221 190 N C 0.785 176.296 175.510 0.000 0.000 1.129 190 N CA 0.268 53.316 53.050 -0.003 0.000 0.836 190 N CB 0.384 38.876 38.487 0.009 0.000 1.040 190 N HN 0.886 nan 8.380 nan 0.000 0.494 191 G N 1.516 110.313 108.800 -0.005 0.000 2.377 191 G HA2 -0.384 3.576 3.960 0.000 0.000 0.250 191 G HA3 -0.384 3.576 3.960 0.000 0.000 0.250 191 G C 0.343 175.241 174.900 -0.004 0.000 1.039 191 G CA 0.467 45.564 45.100 -0.005 0.000 0.625 191 G HN 0.600 nan 8.290 nan 0.000 0.526 192 R N 1.596 122.096 120.500 0.001 0.000 2.594 192 R HA 0.610 4.950 4.340 0.000 0.000 0.272 192 R C 0.166 176.456 176.300 -0.017 0.000 1.074 192 R CA 0.316 56.416 56.100 0.000 0.000 1.105 192 R CB 0.306 30.613 30.300 0.012 0.000 1.008 192 R HN 0.489 nan 8.270 nan 0.000 0.472 193 Q N 2.511 122.292 119.800 -0.032 0.000 2.365 193 Q HA 0.538 4.878 4.340 0.000 0.000 0.269 193 Q C -1.260 174.682 176.000 -0.098 0.000 1.061 193 Q CA -0.900 54.857 55.803 -0.077 0.000 0.816 193 Q CB 2.308 30.986 28.738 -0.099 0.000 1.325 193 Q HN 0.621 nan 8.270 nan 0.000 0.446 194 c N 1.120 119.626 118.600 -0.156 0.000 2.994 194 c HA 0.481 5.051 4.570 0.000 0.000 0.305 194 c C -0.946 172.993 174.090 -0.253 0.000 1.251 194 c CA -1.019 55.233 56.329 -0.128 0.000 1.478 194 c CB 0.982 43.445 42.510 -0.077 0.000 1.922 194 c HN 0.785 nan 8.230 nan 0.000 0.472 195 Y N 0.917 121.163 120.300 -0.089 0.000 2.326 195 Y HA 0.430 4.980 4.550 0.000 0.000 0.333 195 Y C 0.951 176.713 175.900 -0.229 0.000 1.240 195 Y CA 0.650 58.656 58.100 -0.156 0.000 1.365 195 Y CB 0.815 39.175 38.460 -0.167 0.000 1.289 195 Y HN 0.626 nan 8.280 nan 0.000 0.548 196 S N 2.178 117.729 115.700 -0.248 0.000 2.532 196 S HA 0.795 5.265 4.470 0.000 0.000 0.299 196 S C -0.937 173.425 174.600 -0.396 0.000 1.105 196 S CA -0.427 57.568 58.200 -0.341 0.000 1.018 196 S CB 0.095 63.015 63.200 -0.466 0.000 1.021 196 S HN 0.947 nan 8.310 nan 0.000 0.483 197 c N 2.904 121.375 118.600 -0.215 0.000 3.295 197 c HA 0.882 5.452 4.570 0.000 0.000 0.341 197 c C -1.817 172.189 174.090 -0.141 0.000 1.418 197 c CA -0.791 55.428 56.329 -0.184 0.000 1.240 197 c CB 0.703 43.102 42.510 -0.186 0.000 1.562 197 c HN 1.062 nan 8.230 nan 0.000 0.457 198 K N 1.123 121.426 120.400 -0.160 0.000 2.575 198 K HA 0.562 4.882 4.320 0.000 0.000 0.271 198 K C -0.324 176.093 176.600 -0.305 0.000 1.013 198 K CA 0.812 56.946 56.287 -0.255 0.000 0.939 198 K CB 1.156 33.620 32.500 -0.062 0.000 1.328 198 K HN 2.627 nan 8.250 nan 0.000 0.450 199 G N 2.170 110.583 108.800 -0.645 0.000 2.293 199 G HA2 -0.102 3.859 3.960 0.000 0.000 0.282 199 G HA3 -0.102 3.859 3.960 0.000 0.000 0.282 199 G C -1.320 173.419 174.900 -0.269 0.000 1.299 199 G CA -1.004 43.861 45.100 -0.391 0.000 1.018 199 G HN 0.500 nan 8.290 nan 0.000 0.478 200 Q N -0.462 119.302 119.800 -0.060 0.000 2.584 200 Q HA 0.371 4.711 4.340 0.000 0.000 0.235 200 Q C 1.573 177.512 176.000 -0.101 0.000 1.079 200 Q CA 0.450 56.225 55.803 -0.047 0.000 0.977 200 Q CB 0.721 29.457 28.738 -0.003 0.000 1.293 200 Q HN 0.616 nan 8.270 nan 0.000 0.553 201 S N -0.221 115.417 115.700 -0.103 0.000 2.428 201 S HA -0.121 4.350 4.470 0.000 0.000 0.230 201 S C 1.749 176.265 174.600 -0.140 0.000 1.014 201 S CA 1.629 59.761 58.200 -0.113 0.000 0.957 201 S CB -0.157 62.986 63.200 -0.094 0.000 0.784 201 S HN 0.800 nan 8.310 nan 0.000 0.499 202 T N -1.269 113.163 114.554 -0.204 0.000 2.851 202 T HA 0.102 4.452 4.350 0.000 0.000 0.262 202 T C 0.350 174.739 174.700 -0.519 0.000 1.043 202 T CA 0.574 62.437 62.100 -0.395 0.000 1.140 202 T CB -0.374 68.162 68.868 -0.553 0.000 0.872 202 T HN 0.569 nan 8.240 nan 0.000 0.446 203 H N -0.749 118.314 119.070 -0.013 0.000 2.589 203 H HA 0.576 5.132 4.556 0.000 0.000 0.351 203 H C 1.026 176.342 175.328 -0.021 0.000 1.074 203 H CA -0.403 55.643 56.048 -0.004 0.000 1.203 203 H CB 1.889 31.658 29.762 0.012 0.000 1.558 203 H HN 0.309 nan 8.280 nan 0.000 0.522 204 G N 1.010 109.880 108.800 0.117 0.000 2.284 204 G HA2 -0.310 3.650 3.960 0.000 0.000 0.230 204 G HA3 -0.310 3.650 3.960 0.000 0.000 0.230 204 G C 0.738 175.620 174.900 -0.029 0.000 1.021 204 G CA 0.358 45.482 45.100 0.040 0.000 0.619 204 G HN 0.656 nan 8.290 nan 0.000 0.510 205 c N 2.766 121.330 118.600 -0.060 0.000 3.226 205 c HA 0.629 5.199 4.570 0.000 0.000 0.258 205 c C 1.274 175.312 174.090 -0.088 0.000 1.688 205 c CA -0.124 56.142 56.329 -0.104 0.000 1.774 205 c CB -0.825 41.585 42.510 -0.167 0.000 3.167 205 c HN 0.925 nan 8.230 nan 0.000 0.509 206 S N 0.342 116.016 115.700 -0.043 0.000 2.562 206 S HA 0.167 4.637 4.470 0.000 0.000 0.281 206 S C 1.253 175.832 174.600 -0.034 0.000 1.333 206 S CA 0.447 58.624 58.200 -0.038 0.000 1.052 206 S CB 1.193 64.390 63.200 -0.004 0.000 0.884 206 S HN 0.442 nan 8.310 nan 0.000 0.506 207 S N 1.537 117.209 115.700 -0.047 0.000 2.393 207 S HA -0.228 4.242 4.470 0.000 0.000 0.235 207 S C 1.162 175.762 174.600 -0.001 0.000 1.061 207 S CA 1.877 60.045 58.200 -0.054 0.000 1.129 207 S CB -0.826 62.368 63.200 -0.010 0.000 1.011 207 S HN 0.936 nan 8.310 nan 0.000 0.436 208 E N 1.030 121.257 120.200 0.045 0.000 1.856 208 E HA 0.257 4.608 4.350 0.000 0.000 0.263 208 E C 0.088 176.755 176.600 0.111 0.000 1.137 208 E CA 0.071 56.525 56.400 0.090 0.000 1.007 208 E CB 0.497 30.244 29.700 0.080 0.000 1.117 208 E HN 0.753 nan 8.360 nan 0.000 0.438 209 E N 1.359 121.652 120.200 0.156 0.000 1.769 209 E HA -0.062 4.288 4.350 0.000 0.000 0.172 209 E C -0.924 175.806 176.600 0.216 0.000 0.799 209 E CA 0.299 56.828 56.400 0.216 0.000 1.207 209 E CB 0.015 29.792 29.700 0.129 0.000 3.012 209 E HN 0.453 nan 8.360 nan 0.000 0.607 210 T N -0.536 114.085 114.554 0.112 0.000 2.792 210 T HA 0.723 5.074 4.350 0.000 0.000 0.280 210 T C -0.412 174.370 174.700 0.136 0.000 0.990 210 T CA -0.689 61.356 62.100 -0.092 0.000 0.960 210 T CB 0.677 69.453 68.868 -0.152 0.000 0.939 210 T HN 0.182 nan 8.240 nan 0.000 0.439 211 F N 0.728 120.768 119.950 0.150 0.000 2.626 211 F HA 0.694 5.221 4.527 0.000 0.000 0.311 211 F C -0.892 174.852 175.800 -0.094 0.000 1.088 211 F CA -1.983 56.080 58.000 0.106 0.000 0.949 211 F CB 1.011 40.037 39.000 0.044 0.000 1.322 211 F HN 0.463 nan 8.300 nan 0.000 0.461 212 L N 2.570 123.735 121.223 -0.097 0.000 2.490 212 L HA 0.248 4.588 4.340 0.000 0.000 0.274 212 L C -0.593 176.232 176.870 -0.076 0.000 1.201 212 L CA 0.103 54.728 54.840 -0.358 0.000 0.869 212 L CB 0.624 42.487 42.059 -0.327 0.000 1.123 212 L HN 0.548 nan 8.230 nan 0.000 0.484 213 I N 2.149 122.633 120.570 -0.144 0.000 2.730 213 I HA 0.278 4.448 4.170 0.000 0.000 0.298 213 I C -0.627 175.450 176.117 -0.067 0.000 1.089 213 I CA -0.409 60.862 61.300 -0.047 0.000 1.041 213 I CB 2.148 40.112 38.000 -0.061 0.000 1.235 213 I HN 0.401 nan 8.210 nan 0.000 0.423 214 D N 5.357 125.749 120.400 -0.013 0.000 2.339 214 D HA 0.203 4.844 4.640 0.000 0.000 0.241 214 D C -0.388 175.946 176.300 0.056 0.000 1.183 214 D CA -0.054 53.944 54.000 -0.003 0.000 0.859 214 D CB 0.803 41.599 40.800 -0.006 0.000 1.067 214 D HN 0.422 nan 8.370 nan 0.000 0.484 215 c N 3.051 121.681 118.600 0.049 0.000 2.676 215 c HA 0.275 4.845 4.570 0.000 0.000 0.416 215 c C 1.136 175.288 174.090 0.103 0.000 1.299 215 c CA -0.497 55.929 56.329 0.162 0.000 2.048 215 c CB -0.169 42.391 42.510 0.083 0.000 2.713 215 c HN 0.456 nan 8.230 nan 0.000 0.624 216 R N 0.927 121.468 120.500 0.068 0.000 2.888 216 R HA 0.649 4.989 4.340 0.000 0.000 0.266 216 R C 0.737 176.971 176.300 -0.109 0.000 1.020 216 R CA 0.180 56.205 56.100 -0.126 0.000 0.963 216 R CB 1.074 31.185 30.300 -0.316 0.000 1.197 216 R HN 1.043 nan 8.270 nan 0.000 0.481 217 G N 1.855 110.593 108.800 -0.104 0.000 2.614 217 G HA2 -0.290 3.670 3.960 0.000 0.000 0.303 217 G HA3 -0.290 3.670 3.960 0.000 0.000 0.303 217 G C -1.383 173.522 174.900 0.008 0.000 1.270 217 G CA 0.185 45.245 45.100 -0.067 0.000 0.988 217 G HN 0.556 nan 8.290 nan 0.000 0.551 218 P HA 0.059 nan 4.420 nan 0.000 0.233 218 P C 1.037 178.420 177.300 0.138 0.000 1.167 218 P CA 0.955 64.121 63.100 0.109 0.000 0.770 218 P CB 0.068 31.872 31.700 0.173 0.000 0.837 219 M N 1.868 121.563 119.600 0.157 0.000 3.237 219 M HA 0.077 4.557 4.480 0.000 0.000 0.266 219 M C 0.663 177.040 176.300 0.130 0.000 1.456 219 M CA -0.059 55.353 55.300 0.187 0.000 1.593 219 M CB -0.490 32.282 32.600 0.287 0.000 1.129 219 M HN -0.120 nan 8.290 nan 0.000 0.547 220 N N 0.613 119.373 118.700 0.099 0.000 2.273 220 N HA 0.069 4.810 4.740 0.000 0.000 0.231 220 N C -0.556 174.991 175.510 0.061 0.000 1.134 220 N CA -0.229 52.862 53.050 0.068 0.000 0.856 220 N CB 0.433 38.953 38.487 0.054 0.000 1.068 220 N HN 0.417 nan 8.380 nan 0.000 0.510 221 Q N 0.336 120.181 119.800 0.074 0.000 2.310 221 Q HA 0.426 4.766 4.340 0.000 0.000 0.270 221 Q C -1.344 174.700 176.000 0.073 0.000 1.025 221 Q CA -0.415 55.431 55.803 0.072 0.000 0.772 221 Q CB 1.382 30.173 28.738 0.088 0.000 1.253 221 Q HN 0.289 nan 8.270 nan 0.000 0.450 222 c N 4.487 123.122 118.600 0.059 0.000 2.585 222 c HA 0.646 5.217 4.570 0.000 0.000 0.406 222 c C -0.388 173.748 174.090 0.077 0.000 1.312 222 c CA -0.637 55.728 56.329 0.059 0.000 1.924 222 c CB -1.343 41.204 42.510 0.062 0.000 2.578 222 c HN 0.766 nan 8.230 nan 0.000 0.580 223 L N 3.971 125.255 121.223 0.102 0.000 2.371 223 L HA 0.991 5.331 4.340 0.000 0.000 0.262 223 L C -0.771 176.125 176.870 0.043 0.000 1.006 223 L CA -0.601 54.293 54.840 0.089 0.000 0.818 223 L CB 1.437 43.579 42.059 0.137 0.000 1.354 223 L HN 0.445 nan 8.230 nan 0.000 0.415 224 V N 1.346 121.246 119.914 -0.023 0.000 2.789 224 V HA 1.009 5.129 4.120 0.000 0.000 0.311 224 V C -0.846 175.168 176.094 -0.134 0.000 1.073 224 V CA 0.324 62.571 62.300 -0.090 0.000 0.921 224 V CB 1.668 33.444 31.823 -0.078 0.000 1.009 224 V HN 1.504 nan 8.190 nan 0.000 0.426 225 A N 3.728 126.418 122.820 -0.217 0.000 2.455 225 A HA 0.902 5.222 4.320 0.000 0.000 0.300 225 A C -0.465 177.012 177.584 -0.179 0.000 1.040 225 A CA -0.140 51.769 52.037 -0.213 0.000 0.697 225 A CB 2.113 20.908 19.000 -0.341 0.000 1.265 225 A HN 1.327 nan 8.150 nan 0.000 0.407 226 T N 0.157 114.654 114.554 -0.096 0.000 2.985 226 T HA 0.722 5.072 4.350 0.000 0.000 0.315 226 T C 0.243 174.948 174.700 0.009 0.000 1.001 226 T CA 0.098 62.168 62.100 -0.050 0.000 1.016 226 T CB 1.184 70.020 68.868 -0.053 0.000 0.993 226 T HN 1.440 nan 8.240 nan 0.000 0.454 227 G N 1.726 110.562 108.800 0.060 0.000 3.340 227 G HA2 0.856 4.817 3.960 0.000 0.000 0.176 227 G HA3 0.856 4.817 3.960 0.000 0.000 0.176 227 G C -0.541 174.426 174.900 0.112 0.000 1.103 227 G CA -0.248 44.901 45.100 0.083 0.000 0.779 227 G HN 1.128 nan 8.290 nan 0.000 0.673 228 T N -3.170 111.446 114.554 0.104 0.000 2.916 228 T HA 0.672 5.022 4.350 0.000 0.000 0.305 228 T C -1.105 173.624 174.700 0.047 0.000 1.119 228 T CA -0.515 61.646 62.100 0.101 0.000 1.008 228 T CB 2.365 71.273 68.868 0.068 0.000 1.129 228 T HN 0.671 nan 8.240 nan 0.000 0.480 229 H N 0.013 119.019 119.070 -0.106 0.000 2.896 229 H HA 0.602 5.158 4.556 0.000 0.000 0.318 229 H C -0.181 175.053 175.328 -0.157 0.000 1.409 229 H CA -0.731 55.151 56.048 -0.278 0.000 1.328 229 H CB 1.461 30.772 29.762 -0.751 0.000 1.940 229 H HN 0.638 nan 8.280 nan 0.000 0.665 230 E N 1.710 121.865 120.200 -0.075 0.000 2.383 230 E HA 0.105 4.456 4.350 0.000 0.000 0.264 230 E C -1.826 174.807 176.600 0.055 0.000 1.050 230 E CA -1.456 54.937 56.400 -0.011 0.000 0.896 230 E CB 0.642 30.324 29.700 -0.030 0.000 0.982 230 E HN 0.495 nan 8.360 nan 0.000 0.424 231 P HA 0.001 nan 4.420 nan 0.000 0.320 231 P C -0.001 177.312 177.300 0.021 0.000 1.402 231 P CA -0.426 62.683 63.100 0.016 0.000 0.873 231 P CB 0.111 31.822 31.700 0.018 0.000 2.179 232 K N 1.475 121.890 120.400 0.024 0.000 2.216 232 K HA -0.167 4.153 4.320 0.000 0.000 0.252 232 K C -0.120 176.506 176.600 0.043 0.000 1.335 232 K CA 0.793 57.099 56.287 0.031 0.000 1.323 232 K CB -1.504 31.011 32.500 0.026 0.000 0.776 232 K HN 0.269 nan 8.250 nan 0.000 0.491 233 Q N 1.878 121.713 119.800 0.058 0.000 2.325 233 Q HA -0.283 4.057 4.340 0.000 0.000 0.369 233 Q C -0.026 176.009 176.000 0.058 0.000 1.237 233 Q CA 0.867 56.714 55.803 0.073 0.000 1.215 233 Q CB -0.446 28.369 28.738 0.128 0.000 1.414 233 Q HN 0.545 nan 8.270 nan 0.000 0.309 234 Q N 0.515 120.350 119.800 0.060 0.000 2.243 234 Q HA 0.298 4.638 4.340 0.000 0.000 0.252 234 Q C -0.272 175.789 176.000 0.101 0.000 0.909 234 Q CA -0.306 55.539 55.803 0.069 0.000 0.922 234 Q CB 1.369 30.150 28.738 0.072 0.000 1.215 234 Q HN 0.377 nan 8.270 nan 0.000 0.427 235 S N 3.379 119.133 115.700 0.089 0.000 2.554 235 S HA 0.020 4.490 4.470 0.000 0.000 0.290 235 S C -1.153 173.569 174.600 0.203 0.000 1.309 235 S CA 0.309 58.571 58.200 0.103 0.000 1.047 235 S CB 0.128 63.357 63.200 0.049 0.000 0.828 235 S HN 0.598 nan 8.310 nan 0.000 0.509 236 Y N 2.599 122.895 120.300 -0.006 0.000 2.656 236 Y HA 0.566 5.116 4.550 0.000 0.000 0.334 236 Y C -0.679 175.184 175.900 -0.061 0.000 1.179 236 Y CA -1.173 56.912 58.100 -0.025 0.000 1.050 236 Y CB 1.700 40.176 38.460 0.027 0.000 1.308 236 Y HN 0.805 nan 8.280 nan 0.000 0.456 237 M N 4.495 123.715 119.600 -0.634 0.000 2.365 237 M HA 0.714 5.194 4.480 0.000 0.000 0.287 237 M C -2.552 173.376 176.300 -0.620 0.000 1.154 237 M CA -0.552 54.467 55.300 -0.468 0.000 0.941 237 M CB 1.935 34.352 32.600 -0.303 0.000 1.704 237 M HN 0.417 nan 8.290 nan 0.000 0.479 238 V N 4.107 123.737 119.914 -0.473 0.000 2.789 238 V HA 0.721 4.841 4.120 0.000 0.000 0.311 238 V C -0.932 174.982 176.094 -0.300 0.000 1.073 238 V CA -0.657 61.370 62.300 -0.454 0.000 0.921 238 V CB 2.554 33.919 31.823 -0.764 0.000 1.009 238 V HN 0.915 nan 8.190 nan 0.000 0.426 239 R N 1.761 122.193 120.500 -0.113 0.000 2.651 239 R HA 0.839 5.179 4.340 0.000 0.000 0.278 239 R C -0.172 176.217 176.300 0.148 0.000 1.010 239 R CA -0.428 55.674 56.100 0.004 0.000 0.896 239 R CB 2.491 32.752 30.300 -0.065 0.000 1.211 239 R HN 1.049 nan 8.270 nan 0.000 0.456 240 G N 0.552 109.445 108.800 0.155 0.000 2.336 240 G HA2 0.212 4.172 3.960 0.000 0.000 0.286 240 G HA3 0.212 4.172 3.960 0.000 0.000 0.286 240 G C -1.437 173.343 174.900 -0.200 0.000 1.269 240 G CA -0.692 44.302 45.100 -0.176 0.000 0.873 240 G HN 0.605 nan 8.290 nan 0.000 0.494 241 c N 0.677 118.947 118.600 -0.551 0.000 2.350 241 c HA 0.947 5.518 4.570 0.000 0.000 0.348 241 c C 0.995 175.061 174.090 -0.038 0.000 1.260 241 c CA 0.623 56.793 56.329 -0.265 0.000 1.966 241 c CB 0.060 42.376 42.510 -0.324 0.000 2.380 241 c HN 1.266 nan 8.230 nan 0.000 0.535 242 A N 2.412 125.328 122.820 0.159 0.000 2.507 242 A HA 0.942 5.263 4.320 0.000 0.000 0.284 242 A C 0.428 178.136 177.584 0.207 0.000 1.281 242 A CA 0.358 52.563 52.037 0.281 0.000 0.744 242 A CB 0.864 20.087 19.000 0.372 0.000 1.332 242 A HN 0.863 nan 8.150 nan 0.000 0.454 243 T N -3.853 110.817 114.554 0.194 0.000 3.413 243 T HA 0.500 4.850 4.350 0.000 0.000 0.187 243 T C 1.221 175.976 174.700 0.092 0.000 0.961 243 T CA 1.146 63.330 62.100 0.140 0.000 1.085 243 T CB -0.286 68.673 68.868 0.153 0.000 1.345 243 T HN 1.619 nan 8.240 nan 0.000 0.326 244 A N 1.109 123.967 122.820 0.063 0.000 2.470 244 A HA 0.713 5.033 4.320 0.000 0.000 0.251 244 A C 1.108 178.701 177.584 0.015 0.000 1.245 244 A CA -0.361 51.693 52.037 0.028 0.000 0.932 244 A CB -0.226 18.774 19.000 -0.000 0.000 1.037 244 A HN 0.435 nan 8.150 nan 0.000 0.522 251 H N -0.958 118.110 119.070 -0.003 0.000 2.880 251 H HA -0.150 4.406 4.556 0.000 0.000 0.304 251 H C -0.570 174.736 175.328 -0.037 0.000 1.259 251 H CA 0.847 56.887 56.048 -0.013 0.000 1.153 251 H CB -1.515 28.238 29.762 -0.014 0.000 1.395 251 H HN 0.444 nan 8.280 nan 0.000 0.420 252 L N 0.555 121.779 121.223 0.001 0.000 2.589 252 L HA 0.400 4.740 4.340 0.000 0.000 0.244 252 L C 1.549 178.343 176.870 -0.127 0.000 1.159 252 L CA 0.893 55.691 54.840 -0.069 0.000 1.074 252 L CB 0.912 42.910 42.059 -0.100 0.000 1.391 252 L HN 0.524 nan 8.230 nan 0.000 0.423 253 G N -0.964 107.783 108.800 -0.088 0.000 3.088 253 G HA2 -0.057 3.904 3.960 0.000 0.000 0.217 253 G HA3 -0.057 3.904 3.960 0.000 0.000 0.217 253 G C 0.879 175.673 174.900 -0.177 0.000 1.159 253 G CA -0.118 44.929 45.100 -0.088 0.000 0.760 253 G HN 0.381 nan 8.290 nan 0.000 0.550 254 D N 0.914 121.181 120.400 -0.222 0.000 2.312 254 D HA 0.127 4.767 4.640 0.000 0.000 0.211 254 D C 2.539 178.627 176.300 -0.355 0.000 0.964 254 D CA 0.773 54.633 54.000 -0.232 0.000 0.877 254 D CB 0.206 40.899 40.800 -0.177 0.000 0.924 254 D HN 0.266 nan 8.370 nan 0.000 0.515 255 A N 0.913 123.382 122.820 -0.585 0.000 1.836 255 A HA -0.180 4.140 4.320 0.000 0.000 0.215 255 A C 1.137 178.165 177.584 -0.927 0.000 1.214 255 A CA 1.262 52.741 52.037 -0.930 0.000 0.636 255 A CB -1.155 17.061 19.000 -1.306 0.000 0.847 255 A HN 0.303 nan 8.150 nan 0.000 0.451 256 F N 0.529 120.223 119.950 -0.427 0.000 2.811 256 F HA 0.480 5.008 4.527 0.000 0.000 0.292 256 F C 0.905 176.671 175.800 -0.057 0.000 1.240 256 F CA -0.594 57.312 58.000 -0.157 0.000 1.422 256 F CB -1.687 37.266 39.000 -0.078 0.000 1.045 256 F HN 0.086 nan 8.300 nan 0.000 0.512 257 S N 2.446 118.101 115.700 -0.075 0.000 3.995 257 S HA -0.167 4.303 4.470 0.000 0.000 0.195 257 S C -0.227 174.241 174.600 -0.221 0.000 0.580 257 S CA 0.934 59.032 58.200 -0.171 0.000 1.355 257 S CB -0.868 62.188 63.200 -0.239 0.000 1.717 257 S HN 0.709 nan 8.310 nan 0.000 0.343 258 M N 2.600 122.145 119.600 -0.092 0.000 2.578 258 M HA 0.619 5.100 4.480 0.000 0.000 0.276 258 M C -1.026 175.235 176.300 -0.065 0.000 1.245 258 M CA -1.004 54.260 55.300 -0.061 0.000 0.871 258 M CB 1.653 34.323 32.600 0.116 0.000 1.722 258 M HN 0.333 nan 8.290 nan 0.000 0.473 259 N N -1.106 117.534 118.700 -0.099 0.000 2.653 259 N HA 0.563 5.304 4.740 0.000 0.000 0.294 259 N C -1.102 174.329 175.510 -0.133 0.000 1.305 259 N CA -0.775 52.150 53.050 -0.207 0.000 0.827 259 N CB 0.814 39.034 38.487 -0.445 0.000 1.415 259 N HN 1.001 nan 8.380 nan 0.000 0.546 260 H N -1.014 117.916 119.070 -0.234 0.000 2.884 260 H HA -0.184 4.373 4.556 0.000 0.000 0.289 260 H C -0.038 175.277 175.328 -0.022 0.000 1.142 260 H CA 0.386 56.359 56.048 -0.125 0.000 1.158 260 H CB -1.034 28.642 29.762 -0.144 0.000 1.325 260 H HN 0.389 nan 8.280 nan 0.000 0.366 261 I N 1.671 122.291 120.570 0.083 0.000 3.246 261 I HA -0.025 4.145 4.170 0.000 0.000 0.280 261 I C 0.253 176.417 176.117 0.079 0.000 1.239 261 I CA 0.860 62.206 61.300 0.076 0.000 1.336 261 I CB 0.478 38.516 38.000 0.062 0.000 1.383 261 I HN 0.385 nan 8.210 nan 0.000 0.617 262 D N 5.439 125.835 120.400 -0.006 0.000 2.369 262 D HA 0.079 4.719 4.640 0.000 0.000 0.212 262 D C -1.288 174.954 176.300 -0.097 0.000 1.326 262 D CA -0.413 53.536 54.000 -0.085 0.000 0.933 262 D CB 0.759 41.552 40.800 -0.011 0.000 1.516 262 D HN 0.319 nan 8.370 nan 0.000 0.557 263 V N 1.652 121.482 119.914 -0.140 0.000 2.439 263 V HA 0.683 4.803 4.120 0.000 0.000 0.282 263 V C -0.489 175.561 176.094 -0.073 0.000 1.039 263 V CA -0.017 62.228 62.300 -0.092 0.000 0.913 263 V CB 1.438 33.230 31.823 -0.052 0.000 0.983 263 V HN 0.680 nan 8.190 nan 0.000 0.460 264 S N 5.934 121.605 115.700 -0.048 0.000 2.537 264 S HA 0.736 5.206 4.470 0.000 0.000 0.301 264 S C -0.668 173.932 174.600 0.001 0.000 1.092 264 S CA -0.472 57.713 58.200 -0.025 0.000 1.048 264 S CB 1.077 64.262 63.200 -0.024 0.000 1.053 264 S HN 1.013 nan 8.310 nan 0.000 0.501 265 C N 2.825 122.133 119.300 0.014 0.000 2.898 265 C HA 0.887 5.347 4.460 0.000 0.000 0.304 265 C C -0.220 174.790 174.990 0.032 0.000 1.237 265 C CA -0.821 58.218 59.018 0.035 0.000 1.529 265 C CB 0.397 28.166 27.740 0.048 0.000 2.021 265 C HN 1.151 nan 8.230 nan 0.000 0.474 266 c N 0.155 118.779 118.600 0.041 0.000 3.241 266 c HA 0.844 5.414 4.570 0.000 0.000 0.312 266 c C 0.983 175.098 174.090 0.042 0.000 1.350 266 c CA -0.042 56.310 56.329 0.038 0.000 1.415 266 c CB 0.884 43.416 42.510 0.036 0.000 1.770 266 c HN 0.982 nan 8.230 nan 0.000 0.466 267 T N -2.551 112.025 114.554 0.037 0.000 3.001 267 T HA 0.262 4.612 4.350 0.000 0.000 0.251 267 T C 0.292 175.013 174.700 0.035 0.000 1.040 267 T CA 0.203 62.325 62.100 0.036 0.000 0.985 267 T CB -0.183 68.704 68.868 0.032 0.000 1.011 267 T HN 0.756 nan 8.240 nan 0.000 0.509 268 K N 2.114 122.536 120.400 0.037 0.000 2.156 268 K HA 0.550 4.870 4.320 0.000 0.000 0.271 268 K C -0.289 176.338 176.600 0.046 0.000 0.995 268 K CA -0.474 55.835 56.287 0.037 0.000 0.890 268 K CB 1.371 33.892 32.500 0.035 0.000 1.073 268 K HN 0.044 nan 8.250 nan 0.000 0.454 269 S N 1.120 116.843 115.700 0.038 0.000 2.563 269 S HA 0.089 4.559 4.470 0.000 0.000 0.294 269 S C 1.237 175.883 174.600 0.076 0.000 1.279 269 S CA 1.012 59.234 58.200 0.036 0.000 1.069 269 S CB 0.304 63.514 63.200 0.015 0.000 0.828 269 S HN 0.947 nan 8.310 nan 0.000 0.497 270 G N 1.301 110.166 108.800 0.110 0.000 2.184 270 G HA2 -0.359 3.601 3.960 0.000 0.000 0.264 270 G HA3 -0.359 3.601 3.960 0.000 0.000 0.264 270 G C 1.002 176.100 174.900 0.330 0.000 0.975 270 G CA 0.371 45.658 45.100 0.311 0.000 0.642 270 G HN 1.255 nan 8.290 nan 0.000 0.536 271 c N 0.336 119.043 118.600 0.178 0.000 2.466 271 c HA 0.220 4.790 4.570 0.000 0.000 0.283 271 c C 1.767 175.918 174.090 0.102 0.000 1.472 271 c CA 0.745 57.144 56.329 0.116 0.000 1.765 271 c CB -1.070 41.484 42.510 0.073 0.000 1.724 271 c HN 0.746 nan 8.230 nan 0.000 0.560 272 N N -0.475 118.310 118.700 0.141 0.000 2.320 272 N HA 0.065 4.805 4.740 0.000 0.000 0.237 272 N C -0.145 175.346 175.510 -0.031 0.000 1.129 272 N CA -0.329 52.761 53.050 0.066 0.000 0.854 272 N CB -1.380 37.146 38.487 0.065 0.000 1.083 272 N HN 0.757 nan 8.380 nan 0.000 0.504 273 H N 1.054 120.000 119.070 -0.208 0.000 2.897 273 H HA 0.111 4.668 4.556 0.000 0.000 0.347 273 H C -1.333 173.826 175.328 -0.282 0.000 1.068 273 H CA -0.672 55.069 56.048 -0.512 0.000 1.426 273 H CB 1.135 30.569 29.762 -0.545 0.000 1.410 273 H HN -0.043 nan 8.280 nan 0.000 0.597 274 P HA -0.179 nan 4.420 nan 0.000 0.216 274 P C 0.832 178.123 177.300 -0.015 0.000 1.153 274 P CA 1.458 64.448 63.100 -0.184 0.000 0.858 274 P CB 0.267 31.825 31.700 -0.237 0.000 0.789 275 D N -0.962 119.534 120.400 0.160 0.000 2.265 275 D HA -0.099 4.541 4.640 0.000 0.000 0.208 275 D C 1.588 177.898 176.300 0.017 0.000 0.977 275 D CA 0.944 54.990 54.000 0.077 0.000 0.871 275 D CB -0.493 40.332 40.800 0.043 0.000 0.925 275 D HN 0.254 nan 8.370 nan 0.000 0.485 276 L N -0.244 120.992 121.223 0.022 0.000 2.592 276 L HA 0.126 4.467 4.340 0.000 0.000 0.227 276 L C -0.199 176.666 176.870 -0.008 0.000 1.127 276 L CA 0.081 54.920 54.840 -0.000 0.000 0.884 276 L CB -0.011 42.053 42.059 0.009 0.000 1.065 276 L HN -0.133 nan 8.230 nan 0.000 0.457 277 D N 0.000 120.389 120.400 -0.018 0.000 6.856 277 D HA 0.000 4.640 4.640 0.000 0.000 0.175 277 D CA 0.000 53.983 54.000 -0.029 0.000 0.868 277 D CB 0.000 40.788 40.800 -0.021 0.000 0.688 277 D HN 0.000 nan 8.370 nan 0.000 0.683