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_H 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 54.828 54.840 -0.019 0.000 0.813 1 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 2 R N 2.413 122.900 120.500 -0.022 0.000 2.604 2 R HA 0.823 5.163 4.340 0.000 0.000 0.281 2 R C -1.585 174.701 176.300 -0.023 0.000 1.020 2 R CA -0.800 55.286 56.100 -0.023 0.000 0.899 2 R CB 1.380 31.668 30.300 -0.019 0.000 1.205 2 R HN 0.568 nan 8.270 nan 0.000 0.450 3 c N 2.005 120.590 118.600 -0.026 0.000 2.564 3 c HA 0.630 5.201 4.570 0.000 0.000 0.381 3 c C -0.059 174.018 174.090 -0.022 0.000 1.297 3 c CA -1.028 55.286 56.329 -0.025 0.000 1.846 3 c CB 1.637 44.129 42.510 -0.030 0.000 2.198 3 c HN 0.728 nan 8.230 nan 0.000 0.507 4 M N 2.117 121.706 119.600 -0.020 0.000 2.318 4 M HA 0.371 4.851 4.480 0.000 0.000 0.347 4 M C -0.431 175.858 176.300 -0.018 0.000 1.175 4 M CA 0.302 55.592 55.300 -0.017 0.000 1.075 4 M CB 1.178 33.769 32.600 -0.015 0.000 1.614 4 M HN 0.871 nan 8.290 nan 0.000 0.456 5 Q N 1.816 121.606 119.800 -0.017 0.000 2.309 5 Q HA 0.598 4.938 4.340 0.000 0.000 0.270 5 Q C -1.740 174.252 176.000 -0.014 0.000 1.023 5 Q CA -0.654 55.139 55.803 -0.017 0.000 0.758 5 Q CB 1.287 30.014 28.738 -0.018 0.000 1.247 5 Q HN 0.650 nan 8.270 nan 0.000 0.455 6 c N 2.902 121.494 118.600 -0.013 0.000 2.351 6 c HA 0.514 5.084 4.570 0.000 0.000 0.326 6 c C 0.119 174.203 174.090 -0.011 0.000 1.272 6 c CA -0.740 55.583 56.329 -0.011 0.000 1.650 6 c CB 0.985 43.489 42.510 -0.011 0.000 2.257 6 c HN 0.846 nan 8.230 nan 0.000 0.505 7 K N 0.457 120.852 120.400 -0.009 0.000 2.219 7 K HA 0.154 4.474 4.320 0.000 0.000 0.258 7 K C 1.060 177.655 176.600 -0.008 0.000 1.008 7 K CA 0.023 56.305 56.287 -0.008 0.000 0.928 7 K CB 0.452 32.948 32.500 -0.007 0.000 0.983 7 K HN 0.721 nan 8.250 nan 0.000 0.484 8 T N 1.529 116.078 114.554 -0.007 0.000 3.584 8 T HA -0.009 4.341 4.350 0.000 0.000 0.252 8 T C 0.461 175.157 174.700 -0.006 0.000 1.103 8 T CA 0.732 62.828 62.100 -0.007 0.000 0.977 8 T CB -0.603 68.262 68.868 -0.006 0.000 1.044 8 T HN 0.632 nan 8.240 nan 0.000 0.589 9 N N -0.793 117.904 118.700 -0.006 0.000 2.325 9 N HA 0.296 5.036 4.740 0.000 0.000 0.220 9 N C 1.262 176.768 175.510 -0.005 0.000 1.176 9 N CA 0.664 53.711 53.050 -0.005 0.000 0.861 9 N CB 0.205 38.690 38.487 -0.004 0.000 1.230 9 N HN 0.268 nan 8.380 nan 0.000 0.479 10 G N -0.100 108.697 108.800 -0.006 0.000 2.870 10 G HA2 -0.077 3.883 3.960 0.000 0.000 0.216 10 G HA3 -0.077 3.883 3.960 0.000 0.000 0.216 10 G C -1.444 173.452 174.900 -0.006 0.000 0.973 10 G CA 0.015 45.111 45.100 -0.006 0.000 0.807 10 G HN 0.574 nan 8.290 nan 0.000 0.573 11 D N 0.340 120.736 120.400 -0.006 0.000 2.362 11 D HA 0.750 5.390 4.640 0.000 0.000 0.247 11 D C 0.454 176.750 176.300 -0.007 0.000 1.050 11 D CA -0.636 53.360 54.000 -0.006 0.000 0.839 11 D CB 1.415 42.212 40.800 -0.006 0.000 1.283 11 D HN 0.211 nan 8.370 nan 0.000 0.477 12 c N 1.003 119.598 118.600 -0.008 0.000 3.157 12 c HA 1.010 5.580 4.570 0.000 0.000 0.368 12 c C -0.358 173.727 174.090 -0.009 0.000 1.623 12 c CA -0.907 55.417 56.329 -0.009 0.000 1.530 12 c CB 1.192 43.697 42.510 -0.010 0.000 2.152 12 c HN 1.058 nan 8.230 nan 0.000 0.456 13 R N -1.152 119.342 120.500 -0.010 0.000 2.780 13 R HA 0.625 4.965 4.340 0.000 0.000 0.280 13 R C -2.110 174.183 176.300 -0.012 0.000 1.016 13 R CA -0.637 55.457 56.100 -0.010 0.000 0.854 13 R CB 0.800 31.095 30.300 -0.009 0.000 1.293 13 R HN 0.579 nan 8.270 nan 0.000 0.483 14 V N 1.360 121.267 119.914 -0.012 0.000 2.432 14 V HA 0.270 4.390 4.120 0.000 0.000 0.271 14 V C -0.333 175.752 176.094 -0.014 0.000 1.046 14 V CA -0.076 62.216 62.300 -0.013 0.000 0.945 14 V CB 1.050 32.866 31.823 -0.012 0.000 0.992 14 V HN 0.750 nan 8.190 nan 0.000 0.471 15 E N 4.879 125.069 120.200 -0.018 0.000 2.200 15 E HA 0.185 4.535 4.350 0.000 0.000 0.283 15 E C 0.014 176.601 176.600 -0.021 0.000 1.015 15 E CA -0.426 55.962 56.400 -0.020 0.000 0.819 15 E CB 0.981 30.666 29.700 -0.025 0.000 1.081 15 E HN 0.837 nan 8.360 nan 0.000 0.397 16 E N 5.264 125.453 120.200 -0.020 0.000 2.110 16 E HA 0.051 4.401 4.350 0.000 0.000 0.300 16 E C -0.731 175.854 176.600 -0.025 0.000 1.278 16 E CA -0.455 55.934 56.400 -0.020 0.000 1.365 16 E CB -0.353 29.338 29.700 -0.015 0.000 1.283 16 E HN 0.593 nan 8.360 nan 0.000 0.490 17 c N 2.757 121.338 118.600 -0.032 0.000 1.028 17 c HA -0.172 4.398 4.570 0.000 0.000 0.505 17 c C 1.018 175.079 174.090 -0.047 0.000 1.348 17 c CA 0.486 56.788 56.329 -0.046 0.000 1.848 17 c CB -1.661 40.822 42.510 -0.046 0.000 3.319 17 c HN 0.699 nan 8.230 nan 0.000 0.566 18 A N 8.055 130.838 122.820 -0.062 0.000 2.566 18 A HA 0.235 4.555 4.320 0.000 0.000 0.245 18 A C 0.712 178.269 177.584 -0.045 0.000 1.056 18 A CA -0.071 51.934 52.037 -0.053 0.000 0.757 18 A CB 0.116 19.076 19.000 -0.066 0.000 0.979 18 A HN 0.891 nan 8.150 nan 0.000 0.508 19 L N 3.342 124.555 121.223 -0.016 0.000 2.874 19 L HA 0.083 4.423 4.340 0.000 0.000 0.270 19 L C 1.294 178.182 176.870 0.030 0.000 1.404 19 L CA 1.745 56.585 54.840 0.001 0.000 1.192 19 L CB -1.540 40.522 42.059 0.004 0.000 1.415 19 L HN 1.073 nan 8.230 nan 0.000 0.443 20 G N 1.787 110.602 108.800 0.026 0.000 4.589 20 G HA2 -0.024 3.936 3.960 0.000 0.000 0.218 20 G HA3 -0.024 3.936 3.960 0.000 0.000 0.218 20 G C 0.234 175.137 174.900 0.006 0.000 0.678 20 G CA -0.444 44.727 45.100 0.117 0.000 0.859 20 G HN 0.441 nan 8.290 nan 0.000 0.650 21 Q N 1.561 121.296 119.800 -0.108 0.000 2.798 21 Q HA 0.255 4.595 4.340 0.000 0.000 0.250 21 Q C -0.102 175.844 176.000 -0.089 0.000 1.006 21 Q CA -0.347 55.349 55.803 -0.179 0.000 0.759 21 Q CB 1.168 29.728 28.738 -0.296 0.000 1.201 21 Q HN 0.404 nan 8.270 nan 0.000 0.486 22 D N 0.016 120.386 120.400 -0.051 0.000 2.347 22 D HA -0.035 4.605 4.640 0.000 0.000 0.215 22 D C 0.025 176.303 176.300 -0.036 0.000 0.976 22 D CA 0.455 54.434 54.000 -0.035 0.000 0.884 22 D CB 0.345 41.133 40.800 -0.020 0.000 0.915 22 D HN 0.150 nan 8.370 nan 0.000 0.526 23 L N 0.407 121.604 121.223 -0.043 0.000 2.334 23 L HA 0.365 4.706 4.340 0.000 0.000 0.276 23 L C -0.550 176.295 176.870 -0.041 0.000 1.014 23 L CA -0.903 53.915 54.840 -0.037 0.000 0.815 23 L CB 2.074 44.115 42.059 -0.030 0.000 1.268 23 L HN 0.063 nan 8.230 nan 0.000 0.428 24 c N 2.339 120.919 118.600 -0.033 0.000 2.341 24 c HA 0.776 5.346 4.570 0.000 0.000 0.338 24 c C 0.477 174.550 174.090 -0.027 0.000 1.257 24 c CA -0.812 55.498 56.329 -0.032 0.000 1.883 24 c CB 0.867 43.360 42.510 -0.028 0.000 2.334 24 c HN 0.886 nan 8.230 nan 0.000 0.524 25 R N 1.126 121.609 120.500 -0.027 0.000 2.875 25 R HA 0.880 5.220 4.340 0.000 0.000 0.251 25 R C -1.237 175.052 176.300 -0.019 0.000 1.123 25 R CA -0.315 55.772 56.100 -0.022 0.000 1.064 25 R CB 1.078 31.365 30.300 -0.022 0.000 1.205 25 R HN 0.573 nan 8.270 nan 0.000 0.503 26 T N 0.939 115.483 114.554 -0.016 0.000 3.293 26 T HA 0.259 4.609 4.350 0.000 0.000 0.320 26 T C -1.397 173.296 174.700 -0.012 0.000 0.995 26 T CA -0.647 61.445 62.100 -0.014 0.000 1.041 26 T CB 1.737 70.597 68.868 -0.014 0.000 1.058 26 T HN 0.609 nan 8.240 nan 0.000 0.453 27 T N 4.459 119.006 114.554 -0.011 0.000 2.788 27 T HA 0.596 4.946 4.350 0.000 0.000 0.296 27 T C -0.052 174.643 174.700 -0.008 0.000 1.009 27 T CA -0.452 61.642 62.100 -0.009 0.000 0.949 27 T CB 0.287 69.149 68.868 -0.010 0.000 0.946 27 T HN 0.442 nan 8.240 nan 0.000 0.453 28 I N 2.983 123.548 120.570 -0.007 0.000 2.441 28 I HA 0.552 4.722 4.170 0.000 0.000 0.295 28 I C -0.319 175.792 176.117 -0.009 0.000 0.994 28 I CA -1.270 60.025 61.300 -0.009 0.000 1.144 28 I CB 2.039 40.032 38.000 -0.011 0.000 1.314 28 I HN 0.274 nan 8.210 nan 0.000 0.445 29 V N 6.962 126.869 119.914 -0.012 0.000 2.378 29 V HA 0.542 4.662 4.120 0.000 0.000 0.288 29 V C -0.651 175.427 176.094 -0.027 0.000 1.016 29 V CA -0.444 61.846 62.300 -0.017 0.000 0.840 29 V CB 1.496 33.313 31.823 -0.010 0.000 0.994 29 V HN 0.767 nan 8.190 nan 0.000 0.431 30 R N 5.440 125.917 120.500 -0.039 0.000 2.294 30 R HA 0.760 5.100 4.340 0.000 0.000 0.319 30 R C -0.954 175.309 176.300 -0.062 0.000 0.984 30 R CA -0.214 55.860 56.100 -0.042 0.000 0.861 30 R CB 1.286 31.562 30.300 -0.039 0.000 1.104 30 R HN 0.876 nan 8.270 nan 0.000 0.451 36 E N 0.048 120.242 120.200 -0.008 0.000 2.284 36 E HA 0.683 5.033 4.350 0.000 0.000 0.255 36 E C -0.727 175.865 176.600 -0.014 0.000 1.052 36 E CA -0.747 55.647 56.400 -0.010 0.000 0.904 36 E CB 2.009 31.704 29.700 -0.008 0.000 1.217 36 E HN 0.183 nan 8.360 nan 0.000 0.438 37 E N 1.029 121.220 120.200 -0.014 0.000 2.287 37 E HA 0.274 4.624 4.350 0.000 0.000 0.274 37 E C -1.579 175.011 176.600 -0.017 0.000 0.896 37 E CA -0.278 56.111 56.400 -0.018 0.000 0.788 37 E CB 1.045 30.733 29.700 -0.019 0.000 1.244 37 E HN 0.311 nan 8.360 nan 0.000 0.408 38 L N 2.898 124.109 121.223 -0.019 0.000 2.344 38 L HA 0.585 4.925 4.340 0.000 0.000 0.272 38 L C -0.112 176.747 176.870 -0.018 0.000 1.035 38 L CA -0.636 54.194 54.840 -0.016 0.000 0.807 38 L CB 1.592 43.642 42.059 -0.015 0.000 1.237 38 L HN 0.579 nan 8.230 nan 0.000 0.442 39 E N 2.329 122.520 120.200 -0.015 0.000 2.260 39 E HA 0.523 4.873 4.350 0.000 0.000 0.266 39 E C -1.930 174.663 176.600 -0.012 0.000 0.887 39 E CA -0.672 55.719 56.400 -0.015 0.000 0.777 39 E CB 1.691 31.383 29.700 -0.014 0.000 1.205 39 E HN 0.338 nan 8.360 nan 0.000 0.414 40 L N 4.201 125.417 121.223 -0.012 0.000 2.333 40 L HA 0.509 4.849 4.340 0.000 0.000 0.280 40 L C -0.897 175.967 176.870 -0.010 0.000 1.004 40 L CA -0.840 53.994 54.840 -0.009 0.000 0.820 40 L CB 1.820 43.874 42.059 -0.007 0.000 1.247 40 L HN 0.382 nan 8.230 nan 0.000 0.416 41 V N 2.174 122.082 119.914 -0.009 0.000 2.555 41 V HA 0.601 4.721 4.120 0.000 0.000 0.302 41 V C -0.434 175.654 176.094 -0.010 0.000 1.038 41 V CA -0.682 61.612 62.300 -0.010 0.000 0.887 41 V CB 1.997 33.814 31.823 -0.010 0.000 0.991 41 V HN 0.778 nan 8.190 nan 0.000 0.434 42 E N 3.239 123.432 120.200 -0.011 0.000 2.275 42 E HA 0.631 4.981 4.350 0.000 0.000 0.270 42 E C -1.363 175.229 176.600 -0.013 0.000 0.882 42 E CA -0.739 55.654 56.400 -0.012 0.000 0.758 42 E CB 2.032 31.725 29.700 -0.012 0.000 1.195 42 E HN 0.680 nan 8.360 nan 0.000 0.419 43 K N 1.402 121.793 120.400 -0.015 0.000 2.443 43 K HA 0.718 5.038 4.320 0.000 0.000 0.251 43 K C -1.242 175.346 176.600 -0.019 0.000 0.972 43 K CA -0.723 55.554 56.287 -0.017 0.000 0.833 43 K CB 2.111 34.602 32.500 -0.016 0.000 1.317 43 K HN 0.679 nan 8.250 nan 0.000 0.441 44 S N -0.795 114.891 115.700 -0.023 0.000 2.648 44 S HA 0.196 4.666 4.470 0.000 0.000 0.266 44 S C -0.840 173.739 174.600 -0.034 0.000 1.046 44 S CA -1.092 57.091 58.200 -0.028 0.000 0.913 44 S CB -0.231 62.952 63.200 -0.028 0.000 1.179 44 S HN 0.638 nan 8.310 nan 0.000 0.476 45 c N 0.802 119.375 118.600 -0.044 0.000 2.411 45 c HA 0.985 5.555 4.570 0.000 0.000 0.358 45 c C 0.886 174.935 174.090 -0.067 0.000 1.349 45 c CA 0.389 56.684 56.329 -0.058 0.000 2.326 45 c CB 1.208 43.674 42.510 -0.074 0.000 2.166 45 c HN 1.047 nan 8.230 nan 0.000 0.609 46 T N -1.680 112.824 114.554 -0.084 0.000 2.885 46 T HA 0.327 4.677 4.350 0.000 0.000 0.322 46 T C -1.309 173.327 174.700 -0.106 0.000 1.387 46 T CA -0.515 61.538 62.100 -0.078 0.000 1.041 46 T CB 0.453 69.300 68.868 -0.034 0.000 1.287 46 T HN 0.748 nan 8.240 nan 0.000 0.491 47 H N 1.661 120.673 119.070 -0.096 0.000 3.001 47 H HA 0.141 4.697 4.556 0.000 0.000 0.334 47 H C 1.924 177.179 175.328 -0.121 0.000 1.034 47 H CA 1.324 57.282 56.048 -0.150 0.000 1.420 47 H CB 0.906 30.501 29.762 -0.279 0.000 1.405 47 H HN 0.706 nan 8.280 nan 0.000 0.593 48 S N 1.988 117.690 115.700 0.004 0.000 2.421 48 S HA -0.336 4.134 4.470 0.000 0.000 0.239 48 S C 1.425 176.008 174.600 -0.028 0.000 1.054 48 S CA 1.945 60.135 58.200 -0.017 0.000 1.035 48 S CB -0.193 63.001 63.200 -0.011 0.000 0.840 48 S HN 0.784 nan 8.310 nan 0.000 0.475 49 E N 0.810 120.988 120.200 -0.036 0.000 2.482 49 E HA 0.064 4.414 4.350 0.000 0.000 0.196 49 E C 0.200 176.782 176.600 -0.029 0.000 1.047 49 E CA 0.202 56.575 56.400 -0.046 0.000 0.869 49 E CB 0.105 29.768 29.700 -0.062 0.000 0.836 49 E HN 0.433 nan 8.360 nan 0.000 0.520 50 K N 1.661 122.049 120.400 -0.020 0.000 2.319 50 K HA 0.086 4.406 4.320 0.000 0.000 0.265 50 K C 0.436 177.032 176.600 -0.006 0.000 1.000 50 K CA 0.387 56.665 56.287 -0.015 0.000 0.943 50 K CB 1.005 33.496 32.500 -0.014 0.000 0.950 50 K HN 0.078 nan 8.250 nan 0.000 0.485 51 T N -1.440 113.117 114.554 0.006 0.000 2.864 51 T HA 0.304 4.655 4.350 0.000 0.000 0.299 51 T C -0.312 174.410 174.700 0.037 0.000 1.166 51 T CA -1.137 60.977 62.100 0.023 0.000 1.007 51 T CB 0.987 69.886 68.868 0.052 0.000 1.219 51 T HN 0.284 nan 8.240 nan 0.000 0.506 52 N N 2.538 121.257 118.700 0.032 0.000 2.359 52 N HA 0.172 4.912 4.740 0.000 0.000 0.261 52 N C 0.117 175.687 175.510 0.100 0.000 1.267 52 N CA 0.152 53.221 53.050 0.032 0.000 0.864 52 N CB 0.074 38.553 38.487 -0.013 0.000 1.063 52 N HN 0.745 nan 8.380 nan 0.000 0.474 53 R N -0.899 119.653 120.500 0.087 0.000 2.626 53 R HA 0.651 4.992 4.340 0.000 0.000 0.274 53 R C -1.100 175.251 176.300 0.085 0.000 1.031 53 R CA -0.929 55.248 56.100 0.128 0.000 0.898 53 R CB 1.572 31.918 30.300 0.077 0.000 1.222 53 R HN 0.371 nan 8.270 nan 0.000 0.455 54 T N 2.213 116.830 114.554 0.106 0.000 2.909 54 T HA 0.625 4.975 4.350 0.000 0.000 0.299 54 T C -1.572 173.172 174.700 0.072 0.000 1.073 54 T CA -0.785 61.359 62.100 0.073 0.000 0.999 54 T CB 1.627 70.534 68.868 0.065 0.000 1.098 54 T HN 0.594 nan 8.240 nan 0.000 0.477 55 L N 2.838 124.101 121.223 0.066 0.000 2.588 55 L HA 0.658 4.998 4.340 0.000 0.000 0.263 55 L C -1.365 175.568 176.870 0.106 0.000 0.935 55 L CA -0.329 54.567 54.840 0.092 0.000 0.891 55 L CB 2.061 44.183 42.059 0.105 0.000 1.318 55 L HN 0.778 nan 8.230 nan 0.000 0.409 56 S N 3.563 119.332 115.700 0.115 0.000 2.521 56 S HA 0.771 5.242 4.470 0.000 0.000 0.295 56 S C -1.644 173.052 174.600 0.159 0.000 1.098 56 S CA -0.459 57.777 58.200 0.061 0.000 0.999 56 S CB 1.649 64.859 63.200 0.015 0.000 1.034 56 S HN 0.540 nan 8.310 nan 0.000 0.483 57 Y N -0.577 119.729 120.300 0.009 0.000 2.399 57 Y HA 0.595 5.145 4.550 0.000 0.000 0.327 57 Y C -0.751 175.158 175.900 0.015 0.000 1.111 57 Y CA -1.222 56.884 58.100 0.012 0.000 1.047 57 Y CB 0.886 39.354 38.460 0.013 0.000 1.259 57 Y HN 0.431 nan 8.280 nan 0.000 0.434 58 R N 2.451 123.009 120.500 0.097 0.000 2.347 58 R HA 0.261 4.601 4.340 0.000 0.000 0.304 58 R C 0.036 176.411 176.300 0.126 0.000 1.072 58 R CA 0.377 56.507 56.100 0.050 0.000 0.980 58 R CB 1.173 31.498 30.300 0.042 0.000 0.986 58 R HN 0.981 nan 8.270 nan 0.000 0.448 59 T N 0.114 114.723 114.554 0.093 0.000 3.010 59 T HA 0.120 4.470 4.350 0.000 0.000 0.252 59 T C 0.868 175.618 174.700 0.084 0.000 1.047 59 T CA 0.598 62.778 62.100 0.134 0.000 1.140 59 T CB 0.527 69.474 68.868 0.132 0.000 0.885 59 T HN 0.782 nan 8.240 nan 0.000 0.464 60 G N 0.495 109.326 108.800 0.052 0.000 3.411 60 G HA2 0.388 4.348 3.960 0.000 0.000 0.241 60 G HA3 0.388 4.348 3.960 0.000 0.000 0.241 60 G C 0.105 175.020 174.900 0.024 0.000 3.906 60 G CA -0.842 44.282 45.100 0.040 0.000 0.435 60 G HN 0.291 nan 8.290 nan 0.000 0.284 61 L N -1.140 120.095 121.223 0.020 0.000 4.937 61 L HA -0.197 4.144 4.340 0.000 0.000 0.422 61 L C 1.027 177.897 176.870 -0.000 0.000 1.059 61 L CA 1.881 56.727 54.840 0.010 0.000 1.111 61 L CB -1.162 40.903 42.059 0.010 0.000 2.033 61 L HN 0.751 nan 8.230 nan 0.000 0.708 62 K N -0.214 120.183 120.400 -0.005 0.000 2.375 62 K HA 0.815 5.135 4.320 0.000 0.000 0.249 62 K C -0.773 175.794 176.600 -0.054 0.000 0.942 62 K CA -1.072 55.199 56.287 -0.026 0.000 0.806 62 K CB 2.699 35.185 32.500 -0.022 0.000 1.227 62 K HN -0.057 nan 8.250 nan 0.000 0.430 63 I N 1.686 122.209 120.570 -0.078 0.000 2.378 63 I HA 0.213 4.383 4.170 0.000 0.000 0.291 63 I C -0.637 175.365 176.117 -0.191 0.000 0.992 63 I CA -0.227 61.000 61.300 -0.121 0.000 1.154 63 I CB 2.197 40.150 38.000 -0.078 0.000 1.315 63 I HN 0.655 nan 8.210 nan 0.000 0.448 64 T N 4.342 118.683 114.554 -0.355 0.000 2.821 64 T HA 0.389 4.739 4.350 0.000 0.000 0.307 64 T C -0.194 174.301 174.700 -0.341 0.000 1.034 64 T CA -0.563 61.272 62.100 -0.441 0.000 0.953 64 T CB 0.524 68.849 68.868 -0.905 0.000 0.968 64 T HN 0.432 nan 8.240 nan 0.000 0.462 65 S N 3.829 119.427 115.700 -0.169 0.000 2.520 65 S HA 0.461 4.931 4.470 0.000 0.000 0.324 65 S C -0.119 174.454 174.600 -0.045 0.000 1.069 65 S CA -0.685 57.463 58.200 -0.088 0.000 1.121 65 S CB 0.241 63.407 63.200 -0.056 0.000 0.971 65 S HN 0.481 nan 8.310 nan 0.000 0.463 66 L N 3.190 124.407 121.223 -0.009 0.000 2.312 66 L HA 0.591 4.931 4.340 0.000 0.000 0.281 66 L C 0.388 177.268 176.870 0.016 0.000 1.070 66 L CA 0.115 54.964 54.840 0.015 0.000 0.805 66 L CB 1.319 43.410 42.059 0.054 0.000 1.174 66 L HN 0.484 nan 8.230 nan 0.000 0.434 67 T N 2.255 116.814 114.554 0.009 0.000 2.993 67 T HA 0.427 4.777 4.350 0.000 0.000 0.312 67 T C -1.286 173.417 174.700 0.006 0.000 1.115 67 T CA -0.697 61.409 62.100 0.009 0.000 1.027 67 T CB 2.019 70.888 68.868 0.001 0.000 1.116 67 T HN 0.570 nan 8.240 nan 0.000 0.464 68 E N 2.075 122.280 120.200 0.008 0.000 2.278 68 E HA 0.614 4.964 4.350 0.000 0.000 0.272 68 E C -1.682 174.919 176.600 0.002 0.000 0.890 68 E CA -0.621 55.781 56.400 0.002 0.000 0.770 68 E CB 1.498 31.198 29.700 0.001 0.000 1.212 68 E HN 0.352 nan 8.360 nan 0.000 0.415 69 V N 4.173 124.084 119.914 -0.006 0.000 2.555 69 V HA 0.523 4.643 4.120 0.000 0.000 0.302 69 V C -0.210 175.876 176.094 -0.013 0.000 1.038 69 V CA -0.793 61.501 62.300 -0.010 0.000 0.887 69 V CB 1.595 33.410 31.823 -0.013 0.000 0.991 69 V HN 0.545 nan 8.190 nan 0.000 0.434 70 V N 1.416 121.321 119.914 -0.014 0.000 2.680 70 V HA 0.934 5.054 4.120 0.000 0.000 0.309 70 V C -0.229 175.853 176.094 -0.019 0.000 1.052 70 V CA -0.773 61.517 62.300 -0.017 0.000 0.908 70 V CB 1.284 33.098 31.823 -0.015 0.000 1.001 70 V HN 1.150 nan 8.190 nan 0.000 0.431 71 c N 1.430 120.018 118.600 -0.020 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 -0.021 0.000 1.273 71 c CA 0.291 56.608 56.329 -0.020 0.000 1.537 71 c CB 1.152 43.650 42.510 -0.019 0.000 2.001 71 c HN 1.270 nan 8.230 nan 0.000 0.471 72 G N 1.134 109.922 108.800 -0.020 0.000 2.664 72 G HA2 0.275 4.235 3.960 0.000 0.000 0.216 72 G HA3 0.275 4.235 3.960 0.000 0.000 0.216 72 G C 0.687 175.576 174.900 -0.019 0.000 1.243 72 G CA 0.328 45.417 45.100 -0.019 0.000 0.859 72 G HN 1.210 nan 8.290 nan 0.000 0.574 73 L N 0.000 121.213 121.223 -0.017 0.000 2.510 73 L HA 0.200 4.540 4.340 0.000 0.000 0.300 73 L C 0.098 176.959 176.870 -0.016 0.000 1.283 73 L CA -0.506 54.325 54.840 -0.015 0.000 0.834 73 L CB -0.072 41.979 42.059 -0.014 0.000 1.085 73 L HN 0.118 nan 8.230 nan 0.000 0.545 74 D N 0.630 121.021 120.400 -0.015 0.000 2.525 74 D HA 0.074 4.714 4.640 0.000 0.000 0.235 74 D C 0.980 177.271 176.300 -0.015 0.000 1.137 74 D CA 0.353 54.344 54.000 -0.015 0.000 0.868 74 D CB 0.438 41.230 40.800 -0.013 0.000 1.180 74 D HN 0.672 nan 8.370 nan 0.000 0.465 75 L N 2.224 123.437 121.223 -0.016 0.000 4.245 75 L HA -0.395 3.945 4.340 0.000 0.000 0.438 75 L C 1.746 178.607 176.870 -0.016 0.000 1.121 75 L CA 0.678 55.508 54.840 -0.016 0.000 0.984 75 L CB -1.841 40.210 42.059 -0.014 0.000 1.873 75 L HN 0.714 nan 8.230 nan 0.000 1.054 76 c N -3.081 115.509 118.600 -0.016 0.000 2.470 76 c HA -0.074 4.496 4.570 0.000 0.000 0.301 76 c C 1.954 176.034 174.090 -0.016 0.000 1.512 76 c CA 0.758 57.078 56.329 -0.016 0.000 1.678 76 c CB -1.885 40.615 42.510 -0.017 0.000 1.551 76 c HN 0.710 nan 8.230 nan 0.000 0.602 77 N N 0.531 119.221 118.700 -0.017 0.000 2.250 77 N HA -0.165 4.576 4.740 0.000 0.000 0.181 77 N C 2.034 177.536 175.510 -0.015 0.000 1.017 77 N CA 0.568 53.608 53.050 -0.017 0.000 0.866 77 N CB -0.347 38.129 38.487 -0.018 0.000 0.985 77 N HN 0.714 nan 8.380 nan 0.000 0.429 78 Q N 0.872 120.663 119.800 -0.014 0.000 2.378 78 Q HA -0.176 4.164 4.340 0.000 0.000 0.218 78 Q C 0.372 176.365 176.000 -0.012 0.000 1.007 78 Q CA 1.374 57.170 55.803 -0.012 0.000 0.955 78 Q CB -0.694 28.037 28.738 -0.012 0.000 0.952 78 Q HN 0.361 nan 8.270 nan 0.000 0.423 79 G N 1.644 110.437 108.800 -0.013 0.000 2.424 79 G HA2 -0.247 3.713 3.960 0.000 0.000 0.291 79 G HA3 -0.247 3.713 3.960 0.000 0.000 0.291 79 G C 0.302 175.195 174.900 -0.012 0.000 0.712 79 G CA 0.502 45.594 45.100 -0.013 0.000 1.874 79 G HN 0.634 nan 8.290 nan 0.000 0.434 80 N N 1.837 120.531 118.700 -0.011 0.000 2.062 80 N HA -0.226 4.514 4.740 0.000 0.000 0.191 80 N C 2.076 177.579 175.510 -0.011 0.000 1.042 80 N CA 1.411 54.455 53.050 -0.011 0.000 0.845 80 N CB 0.037 38.519 38.487 -0.010 0.000 1.024 80 N HN 0.522 nan 8.380 nan 0.000 0.424 81 S N -1.454 114.239 115.700 -0.011 0.000 1.797 81 S HA -0.216 4.254 4.470 0.000 0.000 0.222 81 S C 0.238 174.831 174.600 -0.011 0.000 0.922 81 S CA 2.386 60.580 58.200 -0.011 0.000 1.575 81 S CB -1.693 61.500 63.200 -0.012 0.000 2.104 81 S HN 1.053 nan 8.310 nan 0.000 0.544 95 c N 1.157 119.770 118.600 0.022 0.000 3.259 95 c HA 0.740 5.310 4.570 0.000 0.000 0.328 95 c C -0.035 174.064 174.090 0.015 0.000 1.425 95 c CA -0.907 55.431 56.329 0.016 0.000 1.465 95 c CB 1.082 43.600 42.510 0.013 0.000 1.890 95 c HN 0.912 nan 8.230 nan 0.000 0.450 96 I N 0.969 121.536 120.570 -0.006 0.000 2.918 96 I HA 0.627 4.797 4.170 0.000 0.000 0.316 96 I C 0.015 176.109 176.117 -0.039 0.000 1.001 96 I CA 0.505 61.797 61.300 -0.013 0.000 1.142 96 I CB 1.608 39.591 38.000 -0.028 0.000 1.356 96 I HN 0.751 nan 8.210 nan 0.000 0.524 97 S N 3.622 119.317 115.700 -0.008 0.000 2.537 97 S HA 0.735 5.205 4.470 0.000 0.000 0.270 97 S C -0.928 173.711 174.600 0.065 0.000 1.142 97 S CA -0.462 57.750 58.200 0.020 0.000 0.870 97 S CB 0.953 64.200 63.200 0.078 0.000 1.112 97 S HN 0.953 nan 8.310 nan 0.000 0.466 98 c N 1.448 120.086 118.600 0.064 0.000 3.251 98 c HA 1.076 5.646 4.570 0.000 0.000 0.376 98 c C 0.117 174.257 174.090 0.084 0.000 1.791 98 c CA 0.015 56.409 56.329 0.108 0.000 1.163 98 c CB 0.568 43.176 42.510 0.163 0.000 2.128 98 c HN 1.544 nan 8.230 nan 0.000 0.429 99 G N -0.211 108.635 108.800 0.078 0.000 2.579 99 G HA2 0.516 4.476 3.960 0.000 0.000 0.292 99 G HA3 0.516 4.476 3.960 0.000 0.000 0.292 99 G C -0.127 174.809 174.900 0.060 0.000 1.484 99 G CA 0.445 45.569 45.100 0.039 0.000 0.813 99 G HN 0.986 nan 8.290 nan 0.000 0.515 100 S N -0.136 115.600 115.700 0.060 0.000 2.414 100 S HA -0.051 4.419 4.470 0.000 0.000 0.227 100 S C 2.637 177.279 174.600 0.070 0.000 1.022 100 S CA 1.414 59.664 58.200 0.082 0.000 0.958 100 S CB -0.138 63.136 63.200 0.124 0.000 0.797 100 S HN 0.988 nan 8.310 nan 0.000 0.493 101 S N 2.348 118.089 115.700 0.068 0.000 2.429 101 S HA -0.259 4.211 4.470 0.000 0.000 0.251 101 S C 0.784 175.427 174.600 0.071 0.000 1.104 101 S CA 2.253 60.501 58.200 0.081 0.000 1.130 101 S CB -0.354 62.919 63.200 0.122 0.000 1.000 101 S HN 0.744 nan 8.310 nan 0.000 0.449 102 D N -1.357 119.084 120.400 0.068 0.000 2.940 102 D HA 0.182 4.822 4.640 0.000 0.000 0.366 102 D C 0.298 176.627 176.300 0.047 0.000 1.446 102 D CA -0.247 53.786 54.000 0.055 0.000 0.780 102 D CB -0.429 40.403 40.800 0.053 0.000 1.206 102 D HN 0.270 nan 8.370 nan 0.000 0.454 103 M N -0.010 119.618 119.600 0.046 0.000 2.612 103 M HA -0.241 4.239 4.480 0.000 0.000 0.194 103 M C 0.942 177.262 176.300 0.033 0.000 0.530 103 M CA 0.527 55.847 55.300 0.033 0.000 0.548 103 M CB -2.831 29.783 32.600 0.023 0.000 2.013 103 M HN 0.162 nan 8.290 nan 0.000 0.711 104 S N -0.806 114.925 115.700 0.051 0.000 2.402 104 S HA -0.106 4.364 4.470 0.000 0.000 0.233 104 S C 1.227 175.868 174.600 0.068 0.000 1.030 104 S CA 1.298 59.536 58.200 0.063 0.000 1.003 104 S CB -0.150 63.102 63.200 0.088 0.000 0.813 104 S HN 0.757 nan 8.310 nan 0.000 0.477 111 Q N 1.490 121.400 119.800 0.183 0.000 2.230 111 Q HA 0.395 4.735 4.340 0.000 0.000 0.253 111 Q C -0.696 175.356 176.000 0.087 0.000 0.919 111 Q CA -0.612 55.255 55.803 0.106 0.000 0.908 111 Q CB 1.590 30.378 28.738 0.082 0.000 1.245 111 Q HN 0.590 nan 8.270 nan 0.000 0.437 112 S N 2.315 118.054 115.700 0.065 0.000 2.585 112 S HA 0.392 4.862 4.470 0.000 0.000 0.273 112 S C -0.648 173.977 174.600 0.041 0.000 1.339 112 S CA -0.446 57.784 58.200 0.049 0.000 1.028 112 S CB 0.641 63.865 63.200 0.040 0.000 0.906 112 S HN 0.509 nan 8.310 nan 0.000 0.528 113 L N 2.421 123.665 121.223 0.035 0.000 2.482 113 L HA 0.436 4.776 4.340 0.000 0.000 0.263 113 L C -0.921 175.964 176.870 0.026 0.000 0.957 113 L CA -0.243 54.616 54.840 0.031 0.000 0.836 113 L CB 2.082 44.164 42.059 0.039 0.000 1.324 113 L HN 0.706 nan 8.230 nan 0.000 0.406 114 Q N 3.936 123.748 119.800 0.021 0.000 2.314 114 Q HA 0.430 4.770 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 -0.679 55.135 55.803 0.019 0.000 0.909 114 Q CB 1.050 29.797 28.738 0.015 0.000 1.236 114 Q HN 0.872 nan 8.270 nan 0.000 0.444 115 c N 4.880 123.492 118.600 0.021 0.000 2.619 115 c HA 0.133 4.703 4.570 0.000 0.000 0.389 115 c C 1.553 175.653 174.090 0.016 0.000 1.314 115 c CA -0.405 55.937 56.329 0.022 0.000 1.678 115 c CB -1.262 41.266 42.510 0.029 0.000 2.398 115 c HN 0.895 nan 8.230 nan 0.000 0.582 116 R N 1.601 122.108 120.500 0.012 0.000 2.346 116 R HA 0.041 4.381 4.340 0.000 0.000 0.199 116 R C 0.139 176.442 176.300 0.005 0.000 1.015 116 R CA 0.483 56.587 56.100 0.007 0.000 1.058 116 R CB -0.301 30.001 30.300 0.003 0.000 0.921 116 R HN 0.672 nan 8.270 nan 0.000 0.475 117 S N -0.897 114.808 115.700 0.009 0.000 2.541 117 S HA 0.382 4.852 4.470 0.000 0.000 0.280 117 S C -2.398 172.206 174.600 0.008 0.000 1.112 117 S CA -1.629 56.573 58.200 0.004 0.000 0.925 117 S CB 2.563 65.763 63.200 0.000 0.000 1.067 117 S HN -0.212 nan 8.310 nan 0.000 0.479 118 P HA -0.136 nan 4.420 nan 0.000 0.214 118 P C 0.970 178.273 177.300 0.005 0.000 1.163 118 P CA 1.406 64.506 63.100 0.000 0.000 0.889 118 P CB 0.026 31.719 31.700 -0.011 0.000 0.790 119 E N -0.041 120.149 120.200 -0.017 0.000 2.118 119 E HA -0.146 4.204 4.350 0.000 0.000 0.195 119 E C 0.614 177.258 176.600 0.072 0.000 0.992 119 E CA 0.821 57.205 56.400 -0.027 0.000 0.804 119 E CB -0.890 28.721 29.700 -0.148 0.000 0.741 119 E HN 0.472 nan 8.360 nan 0.000 0.458 120 E N 1.256 121.496 120.200 0.068 0.000 2.442 120 E HA 0.009 4.359 4.350 0.000 0.000 0.262 120 E C -0.074 176.579 176.600 0.088 0.000 1.004 120 E CA 0.479 56.940 56.400 0.100 0.000 0.928 120 E CB 0.420 30.160 29.700 0.066 0.000 0.937 120 E HN 0.196 nan 8.360 nan 0.000 0.446 121 Q N 0.740 120.593 119.800 0.088 0.000 2.605 121 Q HA 0.374 4.715 4.340 0.000 0.000 0.296 121 Q C -1.100 174.921 176.000 0.035 0.000 1.056 121 Q CA -0.965 54.872 55.803 0.056 0.000 0.778 121 Q CB 1.742 30.512 28.738 0.055 0.000 1.497 121 Q HN 0.540 nan 8.270 nan 0.000 0.443 122 c N 1.734 120.348 118.600 0.023 0.000 2.585 122 c HA 0.463 5.033 4.570 0.000 0.000 0.406 122 c C -0.041 174.051 174.090 0.003 0.000 1.312 122 c CA -0.380 55.958 56.329 0.014 0.000 1.924 122 c CB -1.358 41.159 42.510 0.012 0.000 2.578 122 c HN 0.441 nan 8.230 nan 0.000 0.580 123 L N 2.774 123.997 121.223 -0.000 0.000 2.354 123 L HA 0.592 4.932 4.340 0.000 0.000 0.264 123 L C -0.760 176.105 176.870 -0.009 0.000 1.008 123 L CA -0.261 54.571 54.840 -0.013 0.000 0.819 123 L CB 1.873 43.921 42.059 -0.019 0.000 1.339 123 L HN 0.524 nan 8.230 nan 0.000 0.420 124 D N 1.518 121.918 120.400 -0.001 0.000 2.330 124 D HA 0.320 4.960 4.640 0.000 0.000 0.249 124 D C -1.339 174.973 176.300 0.020 0.000 1.306 124 D CA -0.199 53.813 54.000 0.021 0.000 0.956 124 D CB 1.649 42.489 40.800 0.066 0.000 1.261 124 D HN 0.085 nan 8.370 nan 0.000 0.544 125 V N 3.512 123.406 119.914 -0.034 0.000 2.385 125 V HA 0.382 4.502 4.120 0.000 0.000 0.269 125 V C 0.444 176.477 176.094 -0.102 0.000 1.043 125 V CA -0.675 61.585 62.300 -0.068 0.000 0.906 125 V CB 1.327 33.093 31.823 -0.095 0.000 0.995 125 V HN 0.340 nan 8.190 nan 0.000 0.467 126 V N 4.532 124.371 119.914 -0.126 0.000 2.472 126 V HA 0.642 4.762 4.120 0.000 0.000 0.290 126 V C 0.218 176.144 176.094 -0.279 0.000 1.037 126 V CA -0.119 61.996 62.300 -0.308 0.000 0.908 126 V CB 1.965 33.552 31.823 -0.393 0.000 0.985 126 V HN 0.971 nan 8.190 nan 0.000 0.454 127 T N 4.088 118.468 114.554 -0.289 0.000 3.335 127 T HA 0.322 4.672 4.350 0.000 0.000 0.321 127 T C -1.190 173.433 174.700 -0.129 0.000 0.960 127 T CA -0.398 61.593 62.100 -0.182 0.000 1.034 127 T CB 0.447 69.296 68.868 -0.031 0.000 1.040 127 T HN 0.792 nan 8.240 nan 0.000 0.454 128 H N 2.388 121.326 119.070 -0.221 0.000 2.589 128 H HA 0.188 4.744 4.556 0.000 0.000 0.351 128 H C 0.053 175.468 175.328 0.144 0.000 1.074 128 H CA -0.385 55.673 56.048 0.016 0.000 1.203 128 H CB 1.092 30.930 29.762 0.126 0.000 1.558 128 H HN 0.973 nan 8.280 nan 0.000 0.522 129 W N 5.102 126.079 121.300 -0.539 0.000 4.551 129 W HA -0.238 4.422 4.660 0.000 0.000 0.343 129 W C -1.638 174.869 176.519 -0.020 0.000 1.269 129 W CA 0.237 57.416 57.345 -0.277 0.000 0.799 129 W CB -1.109 28.245 29.460 -0.175 0.000 2.352 129 W HN 0.418 nan 8.180 nan 0.000 1.462 130 I N 1.904 122.410 120.570 -0.106 0.000 2.404 130 I HA 0.241 4.411 4.170 0.000 0.000 0.293 130 I C 1.065 177.114 176.117 -0.114 0.000 0.992 130 I CA -0.153 61.116 61.300 -0.053 0.000 1.149 130 I CB 1.311 39.469 38.000 0.263 0.000 1.315 130 I HN 0.254 nan 8.210 nan 0.000 0.446 140 D N 2.430 122.825 120.400 -0.009 0.000 2.455 140 D HA -0.003 4.637 4.640 0.000 0.000 0.241 140 D C -0.781 175.513 176.300 -0.009 0.000 1.138 140 D CA 0.420 54.416 54.000 -0.007 0.000 0.877 140 D CB 0.580 41.376 40.800 -0.008 0.000 1.187 140 D HN 0.136 nan 8.370 nan 0.000 0.451 141 D N 2.679 123.069 120.400 -0.017 0.000 2.472 141 D HA -0.078 4.562 4.640 0.000 0.000 0.248 141 D C 1.293 177.570 176.300 -0.039 0.000 1.174 141 D CA 0.087 54.071 54.000 -0.027 0.000 0.883 141 D CB 0.858 41.610 40.800 -0.079 0.000 1.149 141 D HN 0.396 nan 8.370 nan 0.000 0.488 142 R N 2.885 123.391 120.500 0.009 0.000 2.143 142 R HA -0.156 4.184 4.340 0.000 0.000 0.239 142 R C 0.451 176.692 176.300 -0.098 0.000 1.126 142 R CA 1.717 57.829 56.100 0.020 0.000 0.927 142 R CB 0.001 30.392 30.300 0.153 0.000 0.860 142 R HN 0.581 nan 8.270 nan 0.000 0.433 143 H N -1.418 117.642 119.070 -0.016 0.000 2.572 143 H HA 0.487 5.043 4.556 0.000 0.000 0.359 143 H C -1.266 174.002 175.328 -0.101 0.000 1.134 143 H CA -0.965 55.063 56.048 -0.032 0.000 1.187 143 H CB 1.749 31.515 29.762 0.007 0.000 1.597 143 H HN 0.059 nan 8.280 nan 0.000 0.524 144 L N 2.863 124.066 121.223 -0.034 0.000 2.505 144 L HA 0.374 4.714 4.340 0.000 0.000 0.266 144 L C -1.039 175.768 176.870 -0.105 0.000 0.954 144 L CA -0.245 54.488 54.840 -0.180 0.000 0.852 144 L CB 1.744 43.606 42.059 -0.328 0.000 1.282 144 L HN 0.589 nan 8.230 nan 0.000 0.403 145 R N 2.704 123.156 120.500 -0.080 0.000 2.686 145 R HA 0.933 5.273 4.340 0.000 0.000 0.283 145 R C -0.408 175.910 176.300 0.029 0.000 0.978 145 R CA -0.486 55.593 56.100 -0.035 0.000 0.897 145 R CB 2.307 32.559 30.300 -0.080 0.000 1.192 145 R HN 0.849 nan 8.270 nan 0.000 0.457 146 G N 0.629 109.451 108.800 0.036 0.000 2.513 146 G HA2 0.134 4.094 3.960 0.000 0.000 0.182 146 G HA3 0.134 4.094 3.960 0.000 0.000 0.182 146 G C -1.256 173.678 174.900 0.057 0.000 1.190 146 G CA -0.537 44.607 45.100 0.075 0.000 0.987 146 G HN 0.620 nan 8.290 nan 0.000 0.479 147 c N -0.038 118.604 118.600 0.071 0.000 2.531 147 c HA 1.094 5.664 4.570 0.000 0.000 0.369 147 c C 0.868 174.996 174.090 0.063 0.000 1.258 147 c CA 0.778 57.140 56.329 0.056 0.000 1.876 147 c CB 0.738 43.276 42.510 0.047 0.000 2.256 147 c HN 2.429 nan 8.230 nan 0.000 0.510 148 G N -0.214 108.625 108.800 0.065 0.000 2.347 148 G HA2 0.298 4.259 3.960 0.000 0.000 0.477 148 G HA3 0.298 4.259 3.960 0.000 0.000 0.477 148 G C -2.002 172.965 174.900 0.111 0.000 1.349 148 G CA -0.667 44.483 45.100 0.084 0.000 1.000 148 G HN 0.899 nan 8.290 nan 0.000 0.605 149 Y N 0.074 120.372 120.300 -0.003 0.000 2.376 149 Y HA 0.834 5.384 4.550 0.000 0.000 0.340 149 Y C -0.283 175.606 175.900 -0.019 0.000 0.965 149 Y CA -0.931 57.161 58.100 -0.012 0.000 1.078 149 Y CB 1.426 39.879 38.460 -0.011 0.000 1.193 149 Y HN 0.671 nan 8.280 nan 0.000 0.452 150 L N 6.820 127.714 121.223 -0.550 0.000 2.341 150 L HA 0.513 4.853 4.340 0.000 0.000 0.254 150 L C -1.886 174.690 176.870 -0.489 0.000 1.040 150 L CA -2.308 52.321 54.840 -0.351 0.000 0.837 150 L CB 2.330 44.256 42.059 -0.222 0.000 1.425 150 L HN 0.404 nan 8.230 nan 0.000 0.414 151 P HA -0.124 nan 4.420 nan 0.000 0.215 151 P C 1.386 178.565 177.300 -0.201 0.000 1.153 151 P CA 1.411 64.409 63.100 -0.171 0.000 0.853 151 P CB 0.157 31.791 31.700 -0.109 0.000 0.788 152 G N -0.664 108.006 108.800 -0.217 0.000 2.469 152 G HA2 -0.255 3.705 3.960 0.000 0.000 0.219 152 G HA3 -0.255 3.705 3.960 0.000 0.000 0.219 152 G C 0.585 175.365 174.900 -0.201 0.000 1.150 152 G CA 0.333 45.314 45.100 -0.198 0.000 0.763 152 G HN 0.297 nan 8.290 nan 0.000 0.561 153 c N 1.394 119.822 118.600 -0.286 0.000 2.674 153 c HA 0.168 4.738 4.570 0.000 0.000 0.405 153 c C -0.342 173.652 174.090 -0.161 0.000 1.285 153 c CA -0.292 55.876 56.329 -0.269 0.000 1.845 153 c CB 1.016 43.251 42.510 -0.458 0.000 2.689 153 c HN 0.391 nan 8.230 nan 0.000 0.643 154 P HA 0.167 nan 4.420 nan 0.000 0.257 154 P C 0.800 178.072 177.300 -0.047 0.000 1.325 154 P CA 0.370 63.443 63.100 -0.045 0.000 0.850 154 P CB -0.086 31.622 31.700 0.013 0.000 1.324 155 G N 0.337 109.098 108.800 -0.065 0.000 2.608 155 G HA2 0.264 4.224 3.960 0.000 0.000 0.212 155 G HA3 0.264 4.224 3.960 0.000 0.000 0.212 155 G C -0.601 174.254 174.900 -0.076 0.000 1.572 155 G CA -0.067 44.999 45.100 -0.056 0.000 1.064 155 G HN 0.234 nan 8.290 nan 0.000 0.556 156 S N 0.111 115.751 115.700 -0.099 0.000 2.441 156 S HA 0.242 4.713 4.470 0.000 0.000 0.187 156 S C -0.995 173.450 174.600 -0.258 0.000 0.917 156 S CA -0.750 57.355 58.200 -0.159 0.000 1.078 156 S CB -0.625 62.573 63.200 -0.003 0.000 1.379 156 S HN 0.938 nan 8.310 nan 0.000 0.399 157 N N 1.919 120.370 118.700 -0.416 0.000 2.459 157 N HA 0.883 5.623 4.740 0.000 0.000 0.288 157 N C 0.086 175.241 175.510 -0.592 0.000 1.186 157 N CA -0.488 52.350 53.050 -0.354 0.000 0.917 157 N CB 1.418 39.798 38.487 -0.179 0.000 1.219 157 N HN 0.588 nan 8.380 nan 0.000 0.525 158 G N -1.567 107.172 108.800 -0.103 0.000 2.684 158 G HA2 0.639 4.599 3.960 0.000 0.000 0.290 158 G HA3 0.639 4.599 3.960 0.000 0.000 0.290 158 G C -2.179 172.983 174.900 0.437 0.000 1.425 158 G CA -0.744 44.494 45.100 0.231 0.000 0.822 158 G HN 0.565 nan 8.290 nan 0.000 0.482 159 F N 1.038 121.236 119.950 0.413 0.000 2.654 159 F HA 0.766 5.293 4.527 0.000 0.000 0.308 159 F C -1.130 175.045 175.800 0.625 0.000 1.108 159 F CA -0.651 57.623 58.000 0.457 0.000 0.957 159 F CB 2.213 41.505 39.000 0.487 0.000 1.309 159 F HN 0.908 nan 8.300 nan 0.000 0.446 160 H N 2.845 121.433 119.070 -0.804 0.000 3.068 160 H HA 0.531 5.087 4.556 0.000 0.000 0.342 160 H C -2.027 172.864 175.328 -0.729 0.000 1.284 160 H CA -0.675 55.105 56.048 -0.447 0.000 1.181 160 H CB 1.819 31.552 29.762 -0.049 0.000 1.898 160 H HN 0.843 nan 8.280 nan 0.000 0.540 161 N N 0.908 119.410 118.700 -0.330 0.000 3.522 161 N HA 0.028 4.768 4.740 0.000 0.000 0.328 161 N C 0.731 176.258 175.510 0.028 0.000 1.623 161 N CA -0.411 52.486 53.050 -0.256 0.000 0.812 161 N CB 0.634 39.043 38.487 -0.131 0.000 2.008 161 N HN 0.514 nan 8.380 nan 0.000 0.601 162 Q N -0.266 119.564 119.800 0.050 0.000 2.030 162 Q HA -0.035 4.305 4.340 0.000 0.000 0.204 162 Q C 0.423 176.553 176.000 0.217 0.000 0.986 162 Q CA 2.354 58.256 55.803 0.164 0.000 0.843 162 Q CB -0.575 28.318 28.738 0.258 0.000 0.904 162 Q HN 0.654 nan 8.270 nan 0.000 0.420 163 D N -1.005 119.563 120.400 0.280 0.000 2.305 163 D HA 0.064 4.704 4.640 0.000 0.000 0.206 163 D C 0.000 176.640 176.300 0.567 0.000 0.974 163 D CA 0.990 55.253 54.000 0.438 0.000 0.871 163 D CB 0.375 41.469 40.800 0.489 0.000 0.947 163 D HN 0.276 nan 8.370 nan 0.000 0.516 164 T N -1.384 113.447 114.554 0.461 0.000 2.883 164 T HA 0.494 4.844 4.350 0.000 0.000 0.301 164 T C -2.076 172.910 174.700 0.477 0.000 1.158 164 T CA -0.810 61.585 62.100 0.492 0.000 1.007 164 T CB 1.213 70.352 68.868 0.452 0.000 1.186 164 T HN -0.166 nan 8.240 nan 0.000 0.499 165 F N 4.057 124.111 119.950 0.174 0.000 2.562 165 F HA 0.610 5.137 4.527 0.000 0.000 0.319 165 F C -1.283 174.513 175.800 -0.006 0.000 1.154 165 F CA -1.001 57.078 58.000 0.133 0.000 0.931 165 F CB 1.235 40.265 39.000 0.049 0.000 1.198 165 F HN 0.682 nan 8.300 nan 0.000 0.444 166 H N 6.159 125.287 119.070 0.097 0.000 2.600 166 H HA 0.519 5.075 4.556 0.000 0.000 0.357 166 H C -1.656 173.561 175.328 -0.186 0.000 1.106 166 H CA -0.528 55.436 56.048 -0.140 0.000 1.193 166 H CB 2.485 32.269 29.762 0.036 0.000 1.594 166 H HN 0.672 nan 8.280 nan 0.000 0.526 167 F N 2.624 122.370 119.950 -0.339 0.000 2.619 167 F HA 0.372 4.900 4.527 0.000 0.000 0.308 167 F C -1.794 173.925 175.800 -0.136 0.000 1.097 167 F CA -0.926 56.955 58.000 -0.199 0.000 0.953 167 F CB 1.622 40.481 39.000 -0.234 0.000 1.287 167 F HN 0.330 nan 8.300 nan 0.000 0.446 168 L N 5.536 126.395 121.223 -0.607 0.000 2.491 168 L HA 0.534 4.874 4.340 0.000 0.000 0.267 168 L C -1.748 174.856 176.870 -0.444 0.000 0.971 168 L CA -0.448 54.170 54.840 -0.370 0.000 0.857 168 L CB 1.506 43.375 42.059 -0.316 0.000 1.226 168 L HN 0.614 nan 8.230 nan 0.000 0.408 169 K N 4.725 125.039 120.400 -0.143 0.000 2.358 169 K HA 0.709 5.030 4.320 0.000 0.000 0.260 169 K C -1.494 175.088 176.600 -0.031 0.000 0.956 169 K CA -0.389 55.881 56.287 -0.028 0.000 0.834 169 K CB 1.076 33.724 32.500 0.247 0.000 1.102 169 K HN 0.772 nan 8.250 nan 0.000 0.431 170 c N 3.817 122.386 118.600 -0.052 0.000 2.411 170 c HA 0.719 5.289 4.570 0.000 0.000 0.330 170 c C -0.008 174.077 174.090 -0.008 0.000 1.224 170 c CA -0.817 55.486 56.329 -0.045 0.000 1.770 170 c CB -0.406 42.053 42.510 -0.085 0.000 2.297 170 c HN 1.029 nan 8.230 nan 0.000 0.507 171 c N 2.446 121.048 118.600 0.004 0.000 3.340 171 c HA 0.739 5.309 4.570 0.000 0.000 0.333 171 c C 0.341 174.443 174.090 0.020 0.000 1.464 171 c CA -0.315 56.025 56.329 0.017 0.000 1.337 171 c CB 1.412 43.938 42.510 0.027 0.000 1.740 171 c HN 0.817 nan 8.230 nan 0.000 0.450 172 Q N 1.203 121.017 119.800 0.023 0.000 2.548 172 Q HA 0.222 4.562 4.340 0.000 0.000 0.230 172 Q C 1.209 177.224 176.000 0.024 0.000 0.899 172 Q CA 1.567 57.386 55.803 0.025 0.000 0.936 172 Q CB -0.239 28.515 28.738 0.026 0.000 1.114 172 Q HN 1.067 nan 8.270 nan 0.000 0.606 173 T N -1.185 113.383 114.554 0.023 0.000 2.560 173 T HA 0.026 4.376 4.350 0.000 0.000 0.354 173 T C 0.547 175.260 174.700 0.022 0.000 1.051 173 T CA 0.247 62.360 62.100 0.022 0.000 1.032 173 T CB -0.163 68.718 68.868 0.023 0.000 1.057 173 T HN 0.243 nan 8.240 nan 0.000 0.529 174 T N 0.336 114.903 114.554 0.022 0.000 2.851 174 T HA 0.202 4.552 4.350 0.000 0.000 0.298 174 T C 0.522 175.238 174.700 0.026 0.000 0.977 174 T CA -0.352 61.762 62.100 0.023 0.000 1.126 174 T CB -0.570 68.311 68.868 0.022 0.000 0.916 174 T HN 0.722 nan 8.240 nan 0.000 0.529 175 K N 2.415 122.831 120.400 0.026 0.000 2.971 175 K HA -0.238 4.082 4.320 0.000 0.000 0.265 175 K C 1.710 178.325 176.600 0.025 0.000 1.052 175 K CA 0.516 56.821 56.287 0.030 0.000 0.780 175 K CB -2.292 30.234 32.500 0.044 0.000 1.214 175 K HN 0.767 nan 8.250 nan 0.000 0.478 176 c N 2.402 121.015 118.600 0.021 0.000 2.318 176 c HA -0.244 4.327 4.570 0.000 0.000 0.272 176 c C 2.226 176.326 174.090 0.017 0.000 1.156 176 c CA 2.062 58.404 56.329 0.021 0.000 1.783 176 c CB -0.860 41.662 42.510 0.020 0.000 2.023 176 c HN 0.793 nan 8.230 nan 0.000 0.437 177 N N 0.874 119.574 118.700 0.000 0.000 2.575 177 N HA -0.033 4.707 4.740 0.000 0.000 0.192 177 N C 0.474 175.951 175.510 -0.054 0.000 1.200 177 N CA 0.385 53.426 53.050 -0.015 0.000 0.897 177 N CB -0.826 37.645 38.487 -0.027 0.000 0.990 177 N HN 0.798 nan 8.380 nan 0.000 0.449 178 E N -0.345 119.838 120.200 -0.029 0.000 2.391 178 E HA 0.442 4.792 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 0.238 56.647 56.400 0.014 0.000 0.941 178 E CB 0.494 30.261 29.700 0.112 0.000 1.010 178 E HN 0.356 nan 8.360 nan 0.000 0.458 179 G N 1.226 110.150 108.800 0.206 0.000 2.298 179 G HA2 -0.066 3.894 3.960 0.000 0.000 0.309 179 G HA3 -0.066 3.894 3.960 0.000 0.000 0.309 179 G C -2.641 172.339 174.900 0.133 0.000 1.279 179 G CA -0.552 44.627 45.100 0.131 0.000 1.042 179 G HN 0.580 nan 8.290 nan 0.000 0.480 180 P HA 0.464 nan 4.420 nan 0.000 0.271 180 P C 0.360 177.693 177.300 0.054 0.000 1.218 180 P CA -0.307 62.819 63.100 0.045 0.000 0.780 180 P CB 0.488 32.197 31.700 0.014 0.000 0.901 181 I N 2.094 122.686 120.570 0.036 0.000 2.813 181 I HA 0.010 4.180 4.170 0.000 0.000 0.287 181 I C 1.147 177.290 176.117 0.044 0.000 1.196 181 I CA -0.140 61.171 61.300 0.018 0.000 1.421 181 I CB -0.477 37.469 38.000 -0.091 0.000 1.365 181 I HN 0.384 nan 8.210 nan 0.000 0.591 182 L N 5.238 126.539 121.223 0.130 0.000 2.589 182 L HA 0.245 4.585 4.340 0.000 0.000 0.244 182 L C 0.336 177.367 176.870 0.269 0.000 1.159 182 L CA -0.280 54.632 54.840 0.120 0.000 1.074 182 L CB -0.258 41.824 42.059 0.037 0.000 1.391 182 L HN 0.536 nan 8.230 nan 0.000 0.423 183 E N 1.450 121.757 120.200 0.179 0.000 2.343 183 E HA -0.006 4.344 4.350 0.000 0.000 0.269 183 E C 0.797 177.361 176.600 -0.059 0.000 1.047 183 E CA -0.154 56.353 56.400 0.178 0.000 0.874 183 E CB 2.344 32.092 29.700 0.080 0.000 1.033 183 E HN 0.530 nan 8.360 nan 0.000 0.409 184 L N 3.066 124.123 121.223 -0.277 0.000 2.046 184 L HA -0.192 4.148 4.340 0.000 0.000 0.208 184 L C 2.059 178.668 176.870 -0.436 0.000 1.077 184 L CA 1.509 55.912 54.840 -0.728 0.000 0.747 184 L CB -0.083 41.297 42.059 -1.133 0.000 0.896 184 L HN 0.498 nan 8.230 nan 0.000 0.432 185 E N -0.539 119.494 120.200 -0.278 0.000 2.510 185 E HA -0.199 4.151 4.350 0.000 0.000 0.202 185 E C 1.051 177.554 176.600 -0.162 0.000 1.072 185 E CA 0.732 57.012 56.400 -0.200 0.000 0.883 185 E CB -0.658 28.957 29.700 -0.143 0.000 0.818 185 E HN 0.624 nan 8.360 nan 0.000 0.548 186 N N 0.994 119.596 118.700 -0.163 0.000 2.333 186 N HA 0.044 4.784 4.740 0.000 0.000 0.178 186 N C 0.745 176.169 175.510 -0.143 0.000 1.018 186 N CA 0.319 53.294 53.050 -0.125 0.000 0.882 186 N CB 0.033 38.458 38.487 -0.103 0.000 0.984 186 N HN 0.244 nan 8.380 nan 0.000 0.434 187 L N 3.684 124.784 121.223 -0.204 0.000 2.418 187 L HA 0.207 4.547 4.340 0.000 0.000 0.274 187 L C -2.040 174.727 176.870 -0.172 0.000 1.135 187 L CA -1.471 53.245 54.840 -0.207 0.000 0.870 187 L CB 0.076 41.951 42.059 -0.306 0.000 1.154 187 L HN -0.118 nan 8.230 nan 0.000 0.462 188 P HA 0.036 nan 4.420 nan 0.000 0.271 188 P C -0.943 176.308 177.300 -0.082 0.000 1.220 188 P CA -0.466 62.581 63.100 -0.088 0.000 0.768 188 P CB 0.606 32.268 31.700 -0.063 0.000 0.848 189 Q N 2.725 122.483 119.800 -0.070 0.000 2.330 189 Q HA 0.015 4.355 4.340 0.000 0.000 0.279 189 Q C 0.635 176.617 176.000 -0.030 0.000 1.024 189 Q CA 0.312 56.086 55.803 -0.049 0.000 0.900 189 Q CB 0.021 28.736 28.738 -0.038 0.000 1.221 189 Q HN 0.550 nan 8.270 nan 0.000 0.396 190 N N 1.217 119.907 118.700 -0.015 0.000 2.276 190 N HA 0.104 4.844 4.740 0.000 0.000 0.212 190 N C 0.794 176.304 175.510 0.001 0.000 1.127 190 N CA 0.288 53.336 53.050 -0.004 0.000 0.834 190 N CB 0.397 38.889 38.487 0.008 0.000 1.014 190 N HN 0.885 nan 8.380 nan 0.000 0.491 191 G N 1.492 110.289 108.800 -0.004 0.000 2.304 191 G HA2 -0.378 3.582 3.960 0.000 0.000 0.252 191 G HA3 -0.378 3.582 3.960 0.000 0.000 0.252 191 G C 0.331 175.230 174.900 -0.002 0.000 1.014 191 G CA 0.456 45.553 45.100 -0.004 0.000 0.619 191 G HN 0.598 nan 8.290 nan 0.000 0.525 192 R N 1.489 121.991 120.500 0.004 0.000 2.539 192 R HA 0.627 4.967 4.340 0.000 0.000 0.275 192 R C 0.163 176.456 176.300 -0.011 0.000 1.077 192 R CA 0.251 56.354 56.100 0.004 0.000 1.097 192 R CB 0.328 30.638 30.300 0.016 0.000 1.018 192 R HN 0.473 nan 8.270 nan 0.000 0.483 193 Q N 2.355 122.141 119.800 -0.024 0.000 2.365 193 Q HA 0.544 4.884 4.340 0.000 0.000 0.269 193 Q C -1.278 174.675 176.000 -0.079 0.000 1.061 193 Q CA -0.901 54.862 55.803 -0.066 0.000 0.816 193 Q CB 2.320 31.005 28.738 -0.089 0.000 1.325 193 Q HN 0.622 nan 8.270 nan 0.000 0.446 194 c N 1.104 119.622 118.600 -0.137 0.000 2.994 194 c HA 0.473 5.043 4.570 0.000 0.000 0.305 194 c C -0.973 172.984 174.090 -0.221 0.000 1.251 194 c CA -1.019 55.249 56.329 -0.101 0.000 1.478 194 c CB 0.992 43.464 42.510 -0.063 0.000 1.922 194 c HN 0.790 nan 8.230 nan 0.000 0.472 195 Y N 0.923 121.174 120.300 -0.081 0.000 2.326 195 Y HA 0.425 4.975 4.550 0.000 0.000 0.333 195 Y C 0.952 176.719 175.900 -0.221 0.000 1.240 195 Y CA 0.648 58.660 58.100 -0.146 0.000 1.365 195 Y CB 0.828 39.196 38.460 -0.153 0.000 1.289 195 Y HN 0.623 nan 8.280 nan 0.000 0.548 196 S N 2.324 117.879 115.700 -0.242 0.000 2.561 196 S HA 0.788 5.258 4.470 0.000 0.000 0.303 196 S C -0.910 173.450 174.600 -0.400 0.000 1.110 196 S CA -0.438 57.558 58.200 -0.340 0.000 1.034 196 S CB 0.072 62.993 63.200 -0.466 0.000 1.010 196 S HN 0.935 nan 8.310 nan 0.000 0.482 197 c N 2.967 121.437 118.600 -0.217 0.000 3.295 197 c HA 0.884 5.454 4.570 0.000 0.000 0.341 197 c C -1.819 172.186 174.090 -0.142 0.000 1.418 197 c CA -0.782 55.435 56.329 -0.186 0.000 1.240 197 c CB 0.710 43.108 42.510 -0.187 0.000 1.562 197 c HN 1.050 nan 8.230 nan 0.000 0.457 198 K N 1.092 121.395 120.400 -0.162 0.000 2.575 198 K HA 0.557 4.877 4.320 0.000 0.000 0.271 198 K C -0.335 176.083 176.600 -0.303 0.000 1.013 198 K CA 0.825 56.959 56.287 -0.255 0.000 0.939 198 K CB 1.092 33.556 32.500 -0.060 0.000 1.328 198 K HN 2.599 nan 8.250 nan 0.000 0.450 199 G N 2.170 110.582 108.800 -0.647 0.000 2.293 199 G HA2 -0.098 3.862 3.960 0.000 0.000 0.282 199 G HA3 -0.098 3.862 3.960 0.000 0.000 0.282 199 G C -1.316 173.426 174.900 -0.263 0.000 1.299 199 G CA -1.003 43.866 45.100 -0.385 0.000 1.018 199 G HN 0.492 nan 8.290 nan 0.000 0.478 200 Q N -0.474 119.294 119.800 -0.052 0.000 2.584 200 Q HA 0.375 4.715 4.340 0.000 0.000 0.235 200 Q C 1.540 177.480 176.000 -0.099 0.000 1.079 200 Q CA 0.451 56.227 55.803 -0.043 0.000 0.977 200 Q CB 0.712 29.448 28.738 -0.004 0.000 1.293 200 Q HN 0.592 nan 8.270 nan 0.000 0.553 201 S N -0.317 115.322 115.700 -0.102 0.000 2.428 201 S HA -0.114 4.356 4.470 0.000 0.000 0.230 201 S C 1.736 176.253 174.600 -0.138 0.000 1.014 201 S CA 1.567 59.700 58.200 -0.112 0.000 0.957 201 S CB -0.136 63.008 63.200 -0.093 0.000 0.784 201 S HN 0.796 nan 8.310 nan 0.000 0.499 202 T N -1.267 113.165 114.554 -0.203 0.000 2.894 202 T HA 0.112 4.462 4.350 0.000 0.000 0.258 202 T C 0.351 174.742 174.700 -0.515 0.000 1.043 202 T CA 0.544 62.409 62.100 -0.392 0.000 1.141 202 T CB -0.354 68.185 68.868 -0.550 0.000 0.873 202 T HN 0.558 nan 8.240 nan 0.000 0.449 203 H N -0.819 118.244 119.070 -0.011 0.000 2.667 203 H HA 0.575 5.131 4.556 0.000 0.000 0.353 203 H C 1.029 176.345 175.328 -0.019 0.000 1.072 203 H CA -0.426 55.620 56.048 -0.003 0.000 1.214 203 H CB 1.897 31.667 29.762 0.013 0.000 1.600 203 H HN 0.298 nan 8.280 nan 0.000 0.527 204 G N 0.985 109.857 108.800 0.121 0.000 2.268 204 G HA2 -0.310 3.650 3.960 0.000 0.000 0.240 204 G HA3 -0.310 3.650 3.960 0.000 0.000 0.240 204 G C 0.682 175.566 174.900 -0.028 0.000 1.010 204 G CA 0.389 45.514 45.100 0.043 0.000 0.618 204 G HN 0.673 nan 8.290 nan 0.000 0.516 205 c N 2.474 121.041 118.600 -0.055 0.000 3.489 205 c HA 0.601 5.172 4.570 0.000 0.000 0.264 205 c C 1.232 175.270 174.090 -0.086 0.000 2.026 205 c CA -0.152 56.115 56.329 -0.102 0.000 1.705 205 c CB -0.766 41.646 42.510 -0.164 0.000 3.389 205 c HN 0.960 nan 8.230 nan 0.000 0.459 206 S N 0.379 116.054 115.700 -0.041 0.000 2.562 206 S HA 0.177 4.648 4.470 0.000 0.000 0.281 206 S C 1.264 175.844 174.600 -0.034 0.000 1.333 206 S CA 0.531 58.709 58.200 -0.036 0.000 1.052 206 S CB 1.177 64.376 63.200 -0.001 0.000 0.884 206 S HN 0.441 nan 8.310 nan 0.000 0.506 207 S N 1.504 117.177 115.700 -0.045 0.000 2.401 207 S HA -0.226 4.244 4.470 0.000 0.000 0.236 207 S C 1.159 175.760 174.600 0.002 0.000 1.058 207 S CA 1.863 60.031 58.200 -0.053 0.000 1.151 207 S CB -0.843 62.351 63.200 -0.010 0.000 1.049 207 S HN 0.935 nan 8.310 nan 0.000 0.432 208 E N 1.084 121.313 120.200 0.047 0.000 1.856 208 E HA 0.246 4.596 4.350 0.000 0.000 0.263 208 E C 0.080 176.747 176.600 0.111 0.000 1.137 208 E CA 0.084 56.539 56.400 0.091 0.000 1.007 208 E CB 0.448 30.197 29.700 0.081 0.000 1.117 208 E HN 0.755 nan 8.360 nan 0.000 0.438 209 E N 1.387 121.680 120.200 0.154 0.000 1.769 209 E HA -0.061 4.289 4.350 0.000 0.000 0.172 209 E C -0.981 175.739 176.600 0.201 0.000 0.799 209 E CA 0.277 56.803 56.400 0.210 0.000 1.207 209 E CB -0.001 29.776 29.700 0.128 0.000 3.012 209 E HN 0.447 nan 8.360 nan 0.000 0.607 210 T N -0.534 114.088 114.554 0.114 0.000 2.792 210 T HA 0.718 5.068 4.350 0.000 0.000 0.280 210 T C -0.443 174.341 174.700 0.140 0.000 0.990 210 T CA -0.708 61.344 62.100 -0.080 0.000 0.960 210 T CB 0.591 69.376 68.868 -0.138 0.000 0.939 210 T HN 0.185 nan 8.240 nan 0.000 0.439 211 F N 0.850 120.883 119.950 0.138 0.000 2.613 211 F HA 0.710 5.237 4.527 0.000 0.000 0.314 211 F C -0.847 174.879 175.800 -0.123 0.000 1.075 211 F CA -2.011 56.038 58.000 0.081 0.000 0.945 211 F CB 1.026 40.045 39.000 0.031 0.000 1.310 211 F HN 0.451 nan 8.300 nan 0.000 0.467 212 L N 2.598 123.754 121.223 -0.112 0.000 2.490 212 L HA 0.230 4.570 4.340 0.000 0.000 0.274 212 L C -0.572 176.256 176.870 -0.071 0.000 1.201 212 L CA 0.102 54.730 54.840 -0.353 0.000 0.869 212 L CB 0.612 42.474 42.059 -0.327 0.000 1.123 212 L HN 0.548 nan 8.230 nan 0.000 0.484 213 I N 2.284 122.770 120.570 -0.140 0.000 2.689 213 I HA 0.279 4.449 4.170 0.000 0.000 0.299 213 I C -0.556 175.524 176.117 -0.062 0.000 1.059 213 I CA -0.398 60.876 61.300 -0.044 0.000 1.055 213 I CB 2.108 40.074 38.000 -0.056 0.000 1.243 213 I HN 0.402 nan 8.210 nan 0.000 0.425 214 D N 5.359 125.753 120.400 -0.010 0.000 2.339 214 D HA 0.200 4.840 4.640 0.000 0.000 0.241 214 D C -0.389 175.945 176.300 0.057 0.000 1.183 214 D CA -0.061 53.938 54.000 -0.001 0.000 0.859 214 D CB 0.811 41.608 40.800 -0.006 0.000 1.067 214 D HN 0.423 nan 8.370 nan 0.000 0.484 215 c N 3.021 121.653 118.600 0.053 0.000 2.676 215 c HA 0.272 4.842 4.570 0.000 0.000 0.416 215 c C 1.139 175.287 174.090 0.096 0.000 1.299 215 c CA -0.488 55.941 56.329 0.167 0.000 2.048 215 c CB -0.155 42.410 42.510 0.092 0.000 2.713 215 c HN 0.459 nan 8.230 nan 0.000 0.624 216 R N 0.895 121.424 120.500 0.047 0.000 2.888 216 R HA 0.645 4.985 4.340 0.000 0.000 0.266 216 R C 0.744 176.973 176.300 -0.119 0.000 1.020 216 R CA 0.171 56.187 56.100 -0.139 0.000 0.963 216 R CB 1.056 31.158 30.300 -0.330 0.000 1.197 216 R HN 1.038 nan 8.270 nan 0.000 0.481 217 G N 1.847 110.581 108.800 -0.110 0.000 2.614 217 G HA2 -0.293 3.667 3.960 0.000 0.000 0.303 217 G HA3 -0.293 3.667 3.960 0.000 0.000 0.303 217 G C -1.377 173.526 174.900 0.005 0.000 1.270 217 G CA 0.208 45.265 45.100 -0.071 0.000 0.988 217 G HN 0.558 nan 8.290 nan 0.000 0.551 218 P HA 0.067 nan 4.420 nan 0.000 0.233 218 P C 1.025 178.408 177.300 0.137 0.000 1.167 218 P CA 0.930 64.094 63.100 0.107 0.000 0.770 218 P CB 0.067 31.869 31.700 0.169 0.000 0.837 219 M N 1.873 121.566 119.600 0.155 0.000 3.237 219 M HA 0.078 4.558 4.480 0.000 0.000 0.266 219 M C 0.677 177.055 176.300 0.130 0.000 1.456 219 M CA -0.050 55.361 55.300 0.186 0.000 1.593 219 M CB -0.506 32.266 32.600 0.286 0.000 1.129 219 M HN -0.121 nan 8.290 nan 0.000 0.547 220 N N 0.589 119.349 118.700 0.100 0.000 2.273 220 N HA 0.067 4.807 4.740 0.000 0.000 0.231 220 N C -0.553 174.996 175.510 0.064 0.000 1.134 220 N CA -0.228 52.864 53.050 0.070 0.000 0.856 220 N CB 0.435 38.955 38.487 0.055 0.000 1.068 220 N HN 0.418 nan 8.380 nan 0.000 0.510 221 Q N 0.375 120.221 119.800 0.078 0.000 2.309 221 Q HA 0.422 4.763 4.340 0.000 0.000 0.270 221 Q C -1.336 174.710 176.000 0.076 0.000 1.023 221 Q CA -0.411 55.437 55.803 0.075 0.000 0.758 221 Q CB 1.352 30.144 28.738 0.090 0.000 1.247 221 Q HN 0.289 nan 8.270 nan 0.000 0.455 222 c N 4.543 123.181 118.600 0.063 0.000 2.585 222 c HA 0.634 5.204 4.570 0.000 0.000 0.406 222 c C -0.396 173.741 174.090 0.079 0.000 1.312 222 c CA -0.665 55.702 56.329 0.064 0.000 1.924 222 c CB -1.391 41.159 42.510 0.068 0.000 2.578 222 c HN 0.762 nan 8.230 nan 0.000 0.580 223 L N 4.071 125.356 121.223 0.103 0.000 2.371 223 L HA 0.984 5.324 4.340 0.000 0.000 0.262 223 L C -0.763 176.132 176.870 0.043 0.000 1.006 223 L CA -0.564 54.331 54.840 0.091 0.000 0.818 223 L CB 1.438 43.582 42.059 0.141 0.000 1.354 223 L HN 0.443 nan 8.230 nan 0.000 0.415 224 V N 1.734 121.634 119.914 -0.022 0.000 2.735 224 V HA 1.007 5.127 4.120 0.000 0.000 0.310 224 V C -0.765 175.250 176.094 -0.132 0.000 1.061 224 V CA 0.315 62.562 62.300 -0.088 0.000 0.913 224 V CB 1.650 33.425 31.823 -0.079 0.000 1.005 224 V HN 1.483 nan 8.190 nan 0.000 0.428 225 A N 3.749 126.440 122.820 -0.214 0.000 2.455 225 A HA 0.887 5.207 4.320 0.000 0.000 0.300 225 A C -0.452 177.026 177.584 -0.177 0.000 1.040 225 A CA -0.147 51.764 52.037 -0.209 0.000 0.697 225 A CB 2.074 20.878 19.000 -0.327 0.000 1.265 225 A HN 1.291 nan 8.150 nan 0.000 0.407 226 T N 0.228 114.726 114.554 -0.094 0.000 2.930 226 T HA 0.717 5.067 4.350 0.000 0.000 0.313 226 T C 0.264 174.970 174.700 0.010 0.000 1.019 226 T CA 0.099 62.170 62.100 -0.049 0.000 1.004 226 T CB 1.173 70.010 68.868 -0.052 0.000 0.987 226 T HN 1.395 nan 8.240 nan 0.000 0.456 227 G N 1.724 110.560 108.800 0.060 0.000 3.340 227 G HA2 0.857 4.818 3.960 0.000 0.000 0.176 227 G HA3 0.857 4.818 3.960 0.000 0.000 0.176 227 G C -0.531 174.436 174.900 0.112 0.000 1.103 227 G CA -0.280 44.869 45.100 0.083 0.000 0.779 227 G HN 1.114 nan 8.290 nan 0.000 0.673 228 T N -3.208 111.408 114.554 0.102 0.000 2.916 228 T HA 0.666 5.017 4.350 0.000 0.000 0.305 228 T C -1.084 173.642 174.700 0.043 0.000 1.119 228 T CA -0.520 61.640 62.100 0.100 0.000 1.008 228 T CB 2.352 71.260 68.868 0.067 0.000 1.129 228 T HN 0.667 nan 8.240 nan 0.000 0.480 229 H N 0.046 119.051 119.070 -0.108 0.000 2.995 229 H HA 0.609 5.165 4.556 0.000 0.000 0.305 229 H C -0.164 175.069 175.328 -0.158 0.000 1.510 229 H CA -0.721 55.161 56.048 -0.277 0.000 1.376 229 H CB 1.431 30.746 29.762 -0.744 0.000 1.918 229 H HN 0.634 nan 8.280 nan 0.000 0.709 230 E N 1.654 121.813 120.200 -0.068 0.000 2.383 230 E HA 0.114 4.465 4.350 0.000 0.000 0.264 230 E C -1.827 174.807 176.600 0.056 0.000 1.050 230 E CA -1.488 54.908 56.400 -0.008 0.000 0.896 230 E CB 0.677 30.363 29.700 -0.024 0.000 0.982 230 E HN 0.493 nan 8.360 nan 0.000 0.424 231 P HA 0.006 nan 4.420 nan 0.000 0.320 231 P C -0.032 177.280 177.300 0.020 0.000 1.402 231 P CA -0.437 62.673 63.100 0.015 0.000 0.873 231 P CB 0.110 31.821 31.700 0.017 0.000 2.179 232 K N 1.458 121.872 120.400 0.023 0.000 2.281 232 K HA -0.169 4.151 4.320 0.000 0.000 0.255 232 K C -0.112 176.514 176.600 0.043 0.000 1.300 232 K CA 0.800 57.106 56.287 0.031 0.000 1.289 232 K CB -1.433 31.082 32.500 0.026 0.000 0.778 232 K HN 0.270 nan 8.250 nan 0.000 0.500 233 Q N 1.996 121.831 119.800 0.059 0.000 2.325 233 Q HA -0.283 4.057 4.340 0.000 0.000 0.369 233 Q C -0.013 176.022 176.000 0.058 0.000 1.237 233 Q CA 0.869 56.716 55.803 0.074 0.000 1.215 233 Q CB -0.431 28.385 28.738 0.129 0.000 1.414 233 Q HN 0.535 nan 8.270 nan 0.000 0.309 234 Q N 0.511 120.347 119.800 0.059 0.000 2.243 234 Q HA 0.294 4.634 4.340 0.000 0.000 0.252 234 Q C -0.279 175.781 176.000 0.100 0.000 0.909 234 Q CA -0.316 55.528 55.803 0.069 0.000 0.922 234 Q CB 1.361 30.141 28.738 0.070 0.000 1.215 234 Q HN 0.382 nan 8.270 nan 0.000 0.427 235 S N 3.399 119.153 115.700 0.089 0.000 2.554 235 S HA 0.027 4.497 4.470 0.000 0.000 0.290 235 S C -1.156 173.566 174.600 0.204 0.000 1.309 235 S CA 0.288 58.550 58.200 0.104 0.000 1.047 235 S CB 0.135 63.364 63.200 0.049 0.000 0.828 235 S HN 0.600 nan 8.310 nan 0.000 0.509 236 Y N 2.625 122.922 120.300 -0.006 0.000 2.624 236 Y HA 0.564 5.114 4.550 0.000 0.000 0.334 236 Y C -0.699 175.166 175.900 -0.060 0.000 1.155 236 Y CA -1.169 56.916 58.100 -0.024 0.000 1.046 236 Y CB 1.711 40.188 38.460 0.029 0.000 1.316 236 Y HN 0.802 nan 8.280 nan 0.000 0.457 237 M N 4.659 123.864 119.600 -0.659 0.000 2.365 237 M HA 0.701 5.181 4.480 0.000 0.000 0.287 237 M C -2.544 173.376 176.300 -0.633 0.000 1.154 237 M CA -0.563 54.447 55.300 -0.483 0.000 0.941 237 M CB 1.870 34.284 32.600 -0.309 0.000 1.704 237 M HN 0.416 nan 8.290 nan 0.000 0.479 238 V N 4.310 123.932 119.914 -0.486 0.000 2.789 238 V HA 0.719 4.839 4.120 0.000 0.000 0.311 238 V C -0.865 175.043 176.094 -0.310 0.000 1.073 238 V CA -0.652 61.367 62.300 -0.467 0.000 0.921 238 V CB 2.496 33.849 31.823 -0.784 0.000 1.009 238 V HN 0.907 nan 8.190 nan 0.000 0.426 239 R N 1.787 122.216 120.500 -0.120 0.000 2.651 239 R HA 0.834 5.174 4.340 0.000 0.000 0.278 239 R C -0.137 176.250 176.300 0.145 0.000 1.010 239 R CA -0.382 55.719 56.100 0.002 0.000 0.896 239 R CB 2.493 32.753 30.300 -0.066 0.000 1.211 239 R HN 1.048 nan 8.270 nan 0.000 0.456 240 G N 0.565 109.454 108.800 0.149 0.000 2.360 240 G HA2 0.191 4.151 3.960 0.000 0.000 0.276 240 G HA3 0.191 4.151 3.960 0.000 0.000 0.276 240 G C -1.472 173.304 174.900 -0.205 0.000 1.256 240 G CA -0.676 44.320 45.100 -0.173 0.000 0.890 240 G HN 0.603 nan 8.290 nan 0.000 0.486 241 c N 0.774 119.035 118.600 -0.564 0.000 2.341 241 c HA 0.954 5.524 4.570 0.000 0.000 0.338 241 c C 0.973 175.039 174.090 -0.040 0.000 1.257 241 c CA 0.594 56.763 56.329 -0.266 0.000 1.883 241 c CB 0.072 42.401 42.510 -0.303 0.000 2.334 241 c HN 1.260 nan 8.230 nan 0.000 0.524 242 A N 2.445 125.360 122.820 0.159 0.000 2.507 242 A HA 0.945 5.265 4.320 0.000 0.000 0.284 242 A C 0.455 178.163 177.584 0.207 0.000 1.281 242 A CA 0.364 52.568 52.037 0.278 0.000 0.744 242 A CB 0.912 20.132 19.000 0.366 0.000 1.332 242 A HN 0.872 nan 8.150 nan 0.000 0.454 243 T N -4.004 110.667 114.554 0.196 0.000 3.422 243 T HA 0.489 4.840 4.350 0.000 0.000 0.179 243 T C 1.242 175.999 174.700 0.095 0.000 0.946 243 T CA 1.187 63.372 62.100 0.143 0.000 1.025 243 T CB -0.301 68.662 68.868 0.158 0.000 1.298 243 T HN 1.603 nan 8.240 nan 0.000 0.312 244 A N 1.112 123.973 122.820 0.067 0.000 2.470 244 A HA 0.711 5.031 4.320 0.000 0.000 0.251 244 A C 1.155 178.751 177.584 0.020 0.000 1.245 244 A CA -0.330 51.726 52.037 0.031 0.000 0.932 244 A CB -0.224 18.777 19.000 0.001 0.000 1.037 244 A HN 0.441 nan 8.150 nan 0.000 0.522 251 H N -0.940 118.129 119.070 -0.001 0.000 2.882 251 H HA -0.149 4.407 4.556 0.000 0.000 0.314 251 H C -0.585 174.722 175.328 -0.035 0.000 1.270 251 H CA 0.844 56.886 56.048 -0.011 0.000 1.165 251 H CB -1.518 28.236 29.762 -0.012 0.000 1.436 251 H HN 0.447 nan 8.280 nan 0.000 0.431 252 L N 0.545 121.770 121.223 0.004 0.000 2.589 252 L HA 0.401 4.741 4.340 0.000 0.000 0.244 252 L C 1.547 178.342 176.870 -0.126 0.000 1.159 252 L CA 0.884 55.684 54.840 -0.067 0.000 1.074 252 L CB 0.922 42.923 42.059 -0.098 0.000 1.391 252 L HN 0.523 nan 8.230 nan 0.000 0.423 253 G N -0.971 107.777 108.800 -0.087 0.000 3.088 253 G HA2 -0.056 3.905 3.960 0.000 0.000 0.217 253 G HA3 -0.056 3.905 3.960 0.000 0.000 0.217 253 G C 0.869 175.664 174.900 -0.175 0.000 1.159 253 G CA -0.112 44.936 45.100 -0.088 0.000 0.760 253 G HN 0.380 nan 8.290 nan 0.000 0.550 254 D N 0.856 121.122 120.400 -0.222 0.000 2.312 254 D HA 0.143 4.784 4.640 0.000 0.000 0.211 254 D C 2.549 178.635 176.300 -0.357 0.000 0.964 254 D CA 0.760 54.620 54.000 -0.233 0.000 0.877 254 D CB 0.214 40.909 40.800 -0.176 0.000 0.924 254 D HN 0.256 nan 8.370 nan 0.000 0.515 255 A N 0.963 123.430 122.820 -0.588 0.000 1.836 255 A HA -0.186 4.134 4.320 0.000 0.000 0.215 255 A C 1.116 178.144 177.584 -0.926 0.000 1.214 255 A CA 1.288 52.768 52.037 -0.928 0.000 0.636 255 A CB -1.184 17.037 19.000 -1.299 0.000 0.847 255 A HN 0.307 nan 8.150 nan 0.000 0.451 256 F N 0.518 120.209 119.950 -0.432 0.000 2.811 256 F HA 0.487 5.014 4.527 0.000 0.000 0.292 256 F C 0.901 176.666 175.800 -0.058 0.000 1.240 256 F CA -0.594 57.309 58.000 -0.161 0.000 1.422 256 F CB -1.694 37.256 39.000 -0.084 0.000 1.045 256 F HN 0.082 nan 8.300 nan 0.000 0.512 257 S N 2.503 118.158 115.700 -0.075 0.000 3.995 257 S HA -0.161 4.309 4.470 0.000 0.000 0.195 257 S C -0.221 174.248 174.600 -0.217 0.000 0.580 257 S CA 0.935 59.033 58.200 -0.170 0.000 1.355 257 S CB -0.849 62.208 63.200 -0.239 0.000 1.717 257 S HN 0.712 nan 8.310 nan 0.000 0.343 258 M N 2.657 122.201 119.600 -0.093 0.000 2.578 258 M HA 0.607 5.087 4.480 0.000 0.000 0.276 258 M C -1.051 175.208 176.300 -0.068 0.000 1.245 258 M CA -0.995 54.267 55.300 -0.062 0.000 0.871 258 M CB 1.646 34.315 32.600 0.115 0.000 1.722 258 M HN 0.336 nan 8.290 nan 0.000 0.473 259 N N -1.056 117.582 118.700 -0.103 0.000 2.653 259 N HA 0.561 5.301 4.740 0.000 0.000 0.294 259 N C -1.069 174.359 175.510 -0.136 0.000 1.305 259 N CA -0.770 52.152 53.050 -0.212 0.000 0.827 259 N CB 0.822 39.037 38.487 -0.453 0.000 1.415 259 N HN 1.003 nan 8.380 nan 0.000 0.546 260 H N -1.000 117.930 119.070 -0.234 0.000 2.971 260 H HA -0.186 4.370 4.556 0.000 0.000 0.281 260 H C -0.006 175.310 175.328 -0.021 0.000 1.131 260 H CA 0.392 56.366 56.048 -0.123 0.000 1.166 260 H CB -1.010 28.667 29.762 -0.142 0.000 1.311 260 H HN 0.389 nan 8.280 nan 0.000 0.349 261 I N 1.693 122.314 120.570 0.086 0.000 3.246 261 I HA -0.031 4.139 4.170 0.000 0.000 0.280 261 I C 0.260 176.423 176.117 0.077 0.000 1.239 261 I CA 0.900 62.245 61.300 0.076 0.000 1.336 261 I CB 0.469 38.507 38.000 0.063 0.000 1.383 261 I HN 0.381 nan 8.210 nan 0.000 0.617 262 D N 5.465 125.861 120.400 -0.006 0.000 2.369 262 D HA 0.075 4.715 4.640 0.000 0.000 0.212 262 D C -1.279 174.965 176.300 -0.094 0.000 1.326 262 D CA -0.418 53.532 54.000 -0.083 0.000 0.933 262 D CB 0.768 41.560 40.800 -0.012 0.000 1.516 262 D HN 0.320 nan 8.370 nan 0.000 0.557 263 V N 1.652 121.485 119.914 -0.135 0.000 2.439 263 V HA 0.660 4.780 4.120 0.000 0.000 0.282 263 V C -0.438 175.614 176.094 -0.070 0.000 1.039 263 V CA 0.001 62.248 62.300 -0.088 0.000 0.913 263 V CB 1.423 33.218 31.823 -0.048 0.000 0.983 263 V HN 0.679 nan 8.190 nan 0.000 0.460 264 S N 5.791 121.464 115.700 -0.046 0.000 2.593 264 S HA 0.740 5.210 4.470 0.000 0.000 0.297 264 S C -0.651 173.951 174.600 0.002 0.000 1.112 264 S CA -0.461 57.725 58.200 -0.024 0.000 1.043 264 S CB 1.124 64.310 63.200 -0.023 0.000 1.054 264 S HN 1.014 nan 8.310 nan 0.000 0.516 265 C N 2.502 121.811 119.300 0.015 0.000 2.898 265 C HA 0.890 5.350 4.460 0.000 0.000 0.304 265 C C -0.329 174.681 174.990 0.033 0.000 1.237 265 C CA -0.799 58.241 59.018 0.036 0.000 1.529 265 C CB 0.478 28.247 27.740 0.048 0.000 2.021 265 C HN 1.155 nan 8.230 nan 0.000 0.474 266 c N 0.073 118.698 118.600 0.042 0.000 3.241 266 c HA 0.832 5.402 4.570 0.000 0.000 0.312 266 c C 0.926 175.042 174.090 0.044 0.000 1.350 266 c CA -0.021 56.331 56.329 0.039 0.000 1.415 266 c CB 0.862 43.394 42.510 0.036 0.000 1.770 266 c HN 0.987 nan 8.230 nan 0.000 0.466 267 T N -2.548 112.029 114.554 0.039 0.000 3.001 267 T HA 0.263 4.613 4.350 0.000 0.000 0.251 267 T C 0.289 175.011 174.700 0.036 0.000 1.040 267 T CA 0.202 62.325 62.100 0.038 0.000 0.985 267 T CB -0.171 68.716 68.868 0.033 0.000 1.011 267 T HN 0.756 nan 8.240 nan 0.000 0.509 268 K N 2.197 122.619 120.400 0.038 0.000 2.156 268 K HA 0.539 4.859 4.320 0.000 0.000 0.271 268 K C -0.263 176.366 176.600 0.049 0.000 0.995 268 K CA -0.452 55.857 56.287 0.038 0.000 0.890 268 K CB 1.347 33.868 32.500 0.036 0.000 1.073 268 K HN 0.057 nan 8.250 nan 0.000 0.454 269 S N 1.134 116.858 115.700 0.041 0.000 2.593 269 S HA 0.052 4.522 4.470 0.000 0.000 0.300 269 S C 1.254 175.905 174.600 0.085 0.000 1.267 269 S CA 1.069 59.295 58.200 0.043 0.000 1.065 269 S CB 0.257 63.470 63.200 0.022 0.000 0.807 269 S HN 0.952 nan 8.310 nan 0.000 0.499 270 G N 1.275 110.150 108.800 0.125 0.000 2.168 270 G HA2 -0.361 3.599 3.960 0.000 0.000 0.263 270 G HA3 -0.361 3.599 3.960 0.000 0.000 0.263 270 G C 0.979 176.076 174.900 0.329 0.000 0.977 270 G CA 0.425 45.724 45.100 0.331 0.000 0.659 270 G HN 1.276 nan 8.290 nan 0.000 0.533 271 c N 0.165 118.872 118.600 0.179 0.000 2.491 271 c HA 0.232 4.803 4.570 0.000 0.000 0.277 271 c C 1.732 175.878 174.090 0.093 0.000 1.455 271 c CA 0.672 57.068 56.329 0.112 0.000 1.758 271 c CB -0.988 41.565 42.510 0.071 0.000 1.745 271 c HN 0.734 nan 8.230 nan 0.000 0.558 272 N N -0.375 118.401 118.700 0.127 0.000 2.320 272 N HA 0.066 4.806 4.740 0.000 0.000 0.237 272 N C -0.179 175.299 175.510 -0.053 0.000 1.129 272 N CA -0.313 52.768 53.050 0.052 0.000 0.854 272 N CB -1.368 37.155 38.487 0.059 0.000 1.083 272 N HN 0.754 nan 8.380 nan 0.000 0.504 273 H N 1.071 119.994 119.070 -0.245 0.000 2.897 273 H HA 0.128 4.684 4.556 0.000 0.000 0.347 273 H C -1.354 173.798 175.328 -0.293 0.000 1.068 273 H CA -0.701 55.021 56.048 -0.543 0.000 1.426 273 H CB 1.169 30.585 29.762 -0.576 0.000 1.410 273 H HN -0.043 nan 8.280 nan 0.000 0.597 274 P HA -0.174 nan 4.420 nan 0.000 0.216 274 P C 0.806 178.090 177.300 -0.027 0.000 1.150 274 P CA 1.410 64.389 63.100 -0.202 0.000 0.843 274 P CB 0.283 31.831 31.700 -0.254 0.000 0.787 275 D N -0.914 119.580 120.400 0.157 0.000 2.221 275 D HA -0.091 4.549 4.640 0.000 0.000 0.204 275 D C 1.576 177.888 176.300 0.019 0.000 0.982 275 D CA 0.947 54.997 54.000 0.083 0.000 0.857 275 D CB -0.486 40.351 40.800 0.062 0.000 0.934 275 D HN 0.251 nan 8.370 nan 0.000 0.475 276 L N -0.131 121.105 121.223 0.021 0.000 2.592 276 L HA 0.117 4.457 4.340 0.000 0.000 0.227 276 L C -0.218 176.646 176.870 -0.011 0.000 1.127 276 L CA 0.073 54.911 54.840 -0.003 0.000 0.884 276 L CB -0.071 41.990 42.059 0.003 0.000 1.065 276 L HN -0.134 nan 8.230 nan 0.000 0.457 277 D N 0.000 120.387 120.400 -0.021 0.000 6.856 277 D HA 0.000 4.640 4.640 0.000 0.000 0.175 277 D CA 0.000 53.981 54.000 -0.032 0.000 0.868 277 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 277 D HN 0.000 nan 8.370 nan 0.000 0.683