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 1ywh_1_I DATA FIRST_RESID 1 DATA SEQUENCE LRcMQcKTNG DcRVEEcALG QDLcRTTIVR LWEEGEELEL VEKScTHSEK DATA SEQUENCE TNRTLSYRTG LKITSLTEVV cGLDLcNQGN SGRAVXXXXX XYLEcIScGS DATA SEQUENCE SDMScERGRH QSLQcRSPEE QcLDVVTHWI QXXXXXRPKD DRHLRGcGYL DATA SEQUENCE PGcPGSNGFH NNDTFHFLKc cNTTKcNEGP ILELENLPQN GRQcYScKGQ DATA SEQUENCE STHGcSSEET FLIDcRGPMN QcLVATGTHE PKNQSYMVRG cATASMcQHA DATA SEQUENCE HLGDAFSMNH IDVSccTKSG cNHPD 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 0.000 176.862 176.870 -0.014 0.000 1.165 1 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 1 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 2 R N 2.150 122.643 120.500 -0.012 0.000 2.637 2 R HA 0.754 5.094 4.340 0.000 0.000 0.291 2 R C -1.201 175.092 176.300 -0.011 0.000 0.963 2 R CA -0.540 55.553 56.100 -0.012 0.000 0.901 2 R CB 2.148 32.442 30.300 -0.010 0.000 1.160 2 R HN 0.485 nan 8.270 nan 0.000 0.457 3 c N 2.166 120.759 118.600 -0.012 0.000 2.779 3 c HA 0.512 5.082 4.570 0.000 0.000 0.314 3 c C -0.181 173.903 174.090 -0.010 0.000 1.231 3 c CA -1.024 55.299 56.329 -0.011 0.000 1.652 3 c CB 1.788 44.291 42.510 -0.012 0.000 2.198 3 c HN 0.674 nan 8.230 nan 0.000 0.483 4 M N 2.265 121.860 119.600 -0.009 0.000 2.219 4 M HA 0.255 4.735 4.480 0.000 0.000 0.353 4 M C -0.086 176.209 176.300 -0.009 0.000 1.304 4 M CA 0.535 55.829 55.300 -0.009 0.000 1.115 4 M CB -0.181 32.414 32.600 -0.009 0.000 1.664 4 M HN 0.723 nan 8.290 nan 0.000 0.459 5 Q N 2.283 122.078 119.800 -0.009 0.000 2.325 5 Q HA 0.482 4.822 4.340 0.000 0.000 0.262 5 Q C -1.755 174.240 176.000 -0.008 0.000 0.968 5 Q CA -0.354 55.444 55.803 -0.008 0.000 0.877 5 Q CB 1.171 29.904 28.738 -0.008 0.000 1.253 5 Q HN 0.829 nan 8.270 nan 0.000 0.448 6 c N 4.139 122.734 118.600 -0.007 0.000 2.535 6 c HA 0.495 5.065 4.570 0.000 0.000 0.319 6 c C -0.415 173.670 174.090 -0.008 0.000 1.171 6 c CA -1.010 55.314 56.329 -0.009 0.000 1.394 6 c CB 1.664 44.168 42.510 -0.010 0.000 1.990 6 c HN 0.867 nan 8.230 nan 0.000 0.466 7 K N 0.670 121.065 120.400 -0.009 0.000 2.102 7 K HA 0.268 4.588 4.320 0.000 0.000 0.244 7 K C 1.097 177.690 176.600 -0.012 0.000 1.021 7 K CA -0.320 55.962 56.287 -0.009 0.000 0.913 7 K CB 0.419 32.913 32.500 -0.009 0.000 1.062 7 K HN 0.619 nan 8.250 nan 0.000 0.485 8 T N 1.501 116.047 114.554 -0.013 0.000 2.996 8 T HA -0.097 4.253 4.350 0.000 0.000 0.271 8 T C 1.063 175.752 174.700 -0.018 0.000 1.126 8 T CA 1.403 63.493 62.100 -0.017 0.000 1.103 8 T CB -0.403 68.455 68.868 -0.017 0.000 0.870 8 T HN 0.565 nan 8.240 nan 0.000 0.528 9 N N 0.306 118.997 118.700 -0.016 0.000 2.336 9 N HA 0.210 4.950 4.740 0.000 0.000 0.189 9 N C 1.191 176.692 175.510 -0.015 0.000 1.113 9 N CA 0.680 53.721 53.050 -0.016 0.000 0.858 9 N CB -0.222 38.258 38.487 -0.013 0.000 0.970 9 N HN 0.345 nan 8.380 nan 0.000 0.471 10 G N 0.304 109.095 108.800 -0.016 0.000 2.136 10 G HA2 -0.284 3.676 3.960 0.000 0.000 0.242 10 G HA3 -0.284 3.676 3.960 0.000 0.000 0.242 10 G C -0.688 174.204 174.900 -0.012 0.000 0.989 10 G CA 0.190 45.281 45.100 -0.015 0.000 0.682 10 G HN 0.662 nan 8.290 nan 0.000 0.522 11 D N 0.536 120.930 120.400 -0.011 0.000 2.396 11 D HA 0.568 5.208 4.640 0.000 0.000 0.225 11 D C 0.659 176.954 176.300 -0.009 0.000 1.121 11 D CA -0.322 53.672 54.000 -0.009 0.000 0.853 11 D CB 0.010 40.804 40.800 -0.008 0.000 1.043 11 D HN 0.243 nan 8.370 nan 0.000 0.500 12 c N 3.705 122.300 118.600 -0.008 0.000 2.668 12 c HA 0.906 5.476 4.570 0.000 0.000 0.355 12 c C -0.004 174.081 174.090 -0.007 0.000 1.277 12 c CA -0.852 55.472 56.329 -0.008 0.000 1.787 12 c CB 1.353 43.858 42.510 -0.009 0.000 2.233 12 c HN 0.816 nan 8.230 nan 0.000 0.495 13 R N -0.766 119.730 120.500 -0.007 0.000 2.733 13 R HA 0.730 5.070 4.340 0.000 0.000 0.272 13 R C -2.216 174.079 176.300 -0.008 0.000 1.029 13 R CA -0.644 55.452 56.100 -0.007 0.000 0.888 13 R CB 0.614 30.910 30.300 -0.007 0.000 1.251 13 R HN 0.339 nan 8.270 nan 0.000 0.464 14 V N 1.027 120.937 119.914 -0.008 0.000 2.498 14 V HA 0.246 4.366 4.120 0.000 0.000 0.279 14 V C 0.068 176.157 176.094 -0.009 0.000 1.048 14 V CA -0.150 62.145 62.300 -0.008 0.000 0.967 14 V CB 1.050 32.868 31.823 -0.008 0.000 0.988 14 V HN 0.776 nan 8.190 nan 0.000 0.473 15 E N 3.853 124.047 120.200 -0.011 0.000 2.187 15 E HA 0.335 4.685 4.350 0.000 0.000 0.268 15 E C -0.725 175.867 176.600 -0.014 0.000 0.896 15 E CA -0.734 55.658 56.400 -0.013 0.000 0.766 15 E CB 1.309 31.000 29.700 -0.014 0.000 1.142 15 E HN 0.618 nan 8.360 nan 0.000 0.408 16 E N 2.811 123.002 120.200 -0.015 0.000 2.259 16 E HA 0.131 4.481 4.350 0.000 0.000 0.281 16 E C -0.445 176.141 176.600 -0.023 0.000 1.037 16 E CA -0.287 56.103 56.400 -0.017 0.000 0.854 16 E CB 0.950 30.641 29.700 -0.015 0.000 1.051 16 E HN 0.540 nan 8.360 nan 0.000 0.409 17 c N 2.521 121.104 118.600 -0.028 0.000 2.657 17 c HA 0.412 4.982 4.570 0.000 0.000 0.404 17 c C 1.273 175.337 174.090 -0.043 0.000 1.291 17 c CA -0.575 55.730 56.329 -0.041 0.000 2.218 17 c CB 0.068 42.551 42.510 -0.044 0.000 2.687 17 c HN 0.788 nan 8.230 nan 0.000 0.634 18 A N 1.795 124.579 122.820 -0.060 0.000 2.251 18 A HA 0.353 4.673 4.320 0.000 0.000 0.278 18 A C 1.375 178.927 177.584 -0.053 0.000 1.206 18 A CA -0.295 51.709 52.037 -0.054 0.000 0.822 18 A CB -0.042 18.919 19.000 -0.065 0.000 1.187 18 A HN 0.934 nan 8.150 nan 0.000 0.504 19 L N -0.074 121.126 121.223 -0.038 0.000 2.046 19 L HA -0.072 4.268 4.340 0.000 0.000 0.208 19 L C 1.994 178.849 176.870 -0.025 0.000 1.077 19 L CA 2.562 57.387 54.840 -0.025 0.000 0.747 19 L CB -1.209 40.842 42.059 -0.013 0.000 0.896 19 L HN 0.856 nan 8.230 nan 0.000 0.432 20 G N -0.075 108.706 108.800 -0.031 0.000 3.379 20 G HA2 0.030 3.990 3.960 0.000 0.000 0.253 20 G HA3 0.030 3.990 3.960 0.000 0.000 0.253 20 G C 0.358 175.229 174.900 -0.048 0.000 1.262 20 G CA -0.260 44.832 45.100 -0.013 0.000 0.959 20 G HN 0.471 nan 8.290 nan 0.000 0.524 21 Q N 0.980 120.734 119.800 -0.078 0.000 2.788 21 Q HA 0.191 4.531 4.340 0.000 0.000 0.261 21 Q C -1.092 174.880 176.000 -0.046 0.000 1.029 21 Q CA -0.389 55.355 55.803 -0.099 0.000 0.848 21 Q CB 1.327 29.966 28.738 -0.166 0.000 1.185 21 Q HN 0.096 nan 8.270 nan 0.000 0.482 22 D N 2.129 122.518 120.400 -0.018 0.000 2.722 22 D HA 0.293 4.933 4.640 0.000 0.000 0.239 22 D C -0.300 176.000 176.300 -0.000 0.000 1.249 22 D CA 0.248 54.243 54.000 -0.008 0.000 0.830 22 D CB 0.569 41.368 40.800 -0.001 0.000 1.025 22 D HN 0.367 nan 8.370 nan 0.000 0.486 23 L N -0.291 120.931 121.223 -0.002 0.000 2.434 23 L HA 0.460 4.800 4.340 0.000 0.000 0.260 23 L C -0.668 176.202 176.870 -0.000 0.000 0.983 23 L CA -0.812 54.031 54.840 0.006 0.000 0.820 23 L CB 2.791 44.863 42.059 0.021 0.000 1.361 23 L HN -0.091 nan 8.230 nan 0.000 0.410 24 c N 1.302 119.903 118.600 0.001 0.000 2.391 24 c HA 0.747 5.317 4.570 0.000 0.000 0.339 24 c C 0.102 174.196 174.090 0.006 0.000 1.205 24 c CA -0.694 55.635 56.329 -0.000 0.000 1.937 24 c CB 1.194 43.702 42.510 -0.004 0.000 2.341 24 c HN 0.835 nan 8.230 nan 0.000 0.516 25 R N 0.729 121.233 120.500 0.007 0.000 2.854 25 R HA 0.863 5.203 4.340 0.000 0.000 0.271 25 R C -1.357 174.945 176.300 0.003 0.000 0.996 25 R CA -0.285 55.821 56.100 0.009 0.000 0.961 25 R CB 1.305 31.616 30.300 0.019 0.000 1.182 25 R HN 0.588 nan 8.270 nan 0.000 0.479 26 T N 1.114 115.669 114.554 0.001 0.000 2.881 26 T HA 0.388 4.738 4.350 0.000 0.000 0.290 26 T C -1.085 173.614 174.700 -0.002 0.000 1.000 26 T CA -0.564 61.534 62.100 -0.003 0.000 0.978 26 T CB 1.933 70.797 68.868 -0.007 0.000 0.997 26 T HN 0.587 nan 8.240 nan 0.000 0.443 27 T N 3.625 118.176 114.554 -0.004 0.000 2.812 27 T HA 0.633 4.984 4.350 0.000 0.000 0.282 27 T C -0.409 174.284 174.700 -0.011 0.000 0.990 27 T CA -0.475 61.623 62.100 -0.004 0.000 0.960 27 T CB 0.538 69.406 68.868 -0.001 0.000 0.948 27 T HN 0.428 nan 8.240 nan 0.000 0.438 28 I N 3.195 123.757 120.570 -0.013 0.000 2.418 28 I HA 0.494 4.664 4.170 0.000 0.000 0.287 28 I C -0.347 175.756 176.117 -0.023 0.000 1.008 28 I CA -1.189 60.097 61.300 -0.022 0.000 1.104 28 I CB 1.927 39.912 38.000 -0.026 0.000 1.264 28 I HN 0.324 nan 8.210 nan 0.000 0.438 29 V N 7.003 126.899 119.914 -0.030 0.000 2.417 29 V HA 0.562 4.682 4.120 0.000 0.000 0.291 29 V C -0.486 175.568 176.094 -0.066 0.000 1.024 29 V CA -0.365 61.915 62.300 -0.034 0.000 0.861 29 V CB 1.571 33.384 31.823 -0.016 0.000 0.985 29 V HN 0.744 nan 8.190 nan 0.000 0.436 30 R N 5.745 126.196 120.500 -0.082 0.000 2.246 30 R HA 0.682 5.022 4.340 0.000 0.000 0.332 30 R C -0.915 175.287 176.300 -0.163 0.000 0.974 30 R CA -0.487 55.524 56.100 -0.148 0.000 0.837 30 R CB 1.368 31.586 30.300 -0.137 0.000 1.145 30 R HN 0.847 nan 8.270 nan 0.000 0.467 31 L N -0.265 120.825 121.223 -0.221 0.000 2.257 31 L HA 0.794 5.134 4.340 0.000 0.000 0.257 31 L C -0.381 176.309 176.870 -0.301 0.000 1.033 31 L CA -0.628 54.130 54.840 -0.136 0.000 0.835 31 L CB 0.855 42.898 42.059 -0.026 0.000 1.398 31 L HN 0.443 nan 8.230 nan 0.000 0.429 32 W N -1.866 119.415 121.300 -0.031 0.000 4.454 32 W HA 0.606 5.266 4.660 -0.000 0.000 0.640 32 W C 0.755 177.272 176.519 -0.005 0.000 3.446 32 W CA 1.020 58.353 57.345 -0.019 0.000 1.133 32 W CB -0.105 29.340 29.460 -0.025 0.000 2.146 32 W HN 0.734 nan 8.180 nan 0.000 0.359 33 E N -0.451 119.951 120.200 0.336 0.000 3.426 33 E HA -0.297 4.053 4.350 0.000 0.000 0.242 33 E C 1.664 178.350 176.600 0.144 0.000 1.139 33 E CA 1.849 58.355 56.400 0.177 0.000 1.976 33 E CB -1.762 28.009 29.700 0.120 0.000 1.742 33 E HN 0.295 nan 8.360 nan 0.000 0.464 34 E N 1.214 121.484 120.200 0.116 0.000 2.058 34 E HA -0.064 4.286 4.350 0.000 0.000 0.194 34 E C 1.573 178.236 176.600 0.105 0.000 0.997 34 E CA 2.548 59.001 56.400 0.088 0.000 0.801 34 E CB -0.433 29.306 29.700 0.065 0.000 0.746 34 E HN 0.813 nan 8.360 nan 0.000 0.450 35 G N 0.147 109.043 108.800 0.161 0.000 4.378 35 G HA2 -0.044 3.916 3.960 0.000 0.000 0.191 35 G HA3 -0.044 3.916 3.960 0.000 0.000 0.191 35 G C -0.189 174.904 174.900 0.321 0.000 0.748 35 G CA -0.287 44.932 45.100 0.200 0.000 0.826 35 G HN 0.182 nan 8.290 nan 0.000 0.464 36 E N 0.856 121.185 120.200 0.216 0.000 2.214 36 E HA 0.404 4.755 4.350 0.000 0.000 0.274 36 E C -0.903 175.595 176.600 -0.170 0.000 0.977 36 E CA -0.591 55.854 56.400 0.076 0.000 0.827 36 E CB 2.153 31.853 29.700 0.000 0.000 1.130 36 E HN 0.200 nan 8.360 nan 0.000 0.394 37 E N 2.749 122.596 120.200 -0.589 0.000 2.223 37 E HA 0.154 4.504 4.350 0.000 0.000 0.282 37 E C -0.979 175.309 176.600 -0.521 0.000 1.046 37 E CA -0.209 55.538 56.400 -1.088 0.000 0.857 37 E CB 0.702 29.649 29.700 -1.255 0.000 1.055 37 E HN 0.295 nan 8.360 nan 0.000 0.409 38 L N 4.286 125.251 121.223 -0.430 0.000 2.295 38 L HA 0.357 4.697 4.340 0.000 0.000 0.285 38 L C -0.279 176.454 176.870 -0.229 0.000 1.035 38 L CA -0.390 54.305 54.840 -0.242 0.000 0.806 38 L CB 1.519 43.486 42.059 -0.154 0.000 1.214 38 L HN 0.622 nan 8.230 nan 0.000 0.426 39 E N 3.704 123.806 120.200 -0.164 0.000 2.179 39 E HA 0.419 4.769 4.350 0.000 0.000 0.275 39 E C -1.660 174.889 176.600 -0.085 0.000 0.945 39 E CA -0.805 55.519 56.400 -0.126 0.000 0.792 39 E CB 1.851 31.485 29.700 -0.111 0.000 1.125 39 E HN 0.330 nan 8.360 nan 0.000 0.397 40 L N 5.149 126.331 121.223 -0.069 0.000 2.372 40 L HA 0.371 4.711 4.340 0.000 0.000 0.273 40 L C -1.425 175.423 176.870 -0.037 0.000 0.989 40 L CA -0.670 54.141 54.840 -0.048 0.000 0.841 40 L CB 1.775 43.809 42.059 -0.041 0.000 1.225 40 L HN 0.357 nan 8.230 nan 0.000 0.414 41 V N 3.813 123.708 119.914 -0.032 0.000 2.448 41 V HA 0.566 4.686 4.120 0.000 0.000 0.295 41 V C -0.289 175.794 176.094 -0.019 0.000 1.025 41 V CA -0.711 61.573 62.300 -0.025 0.000 0.859 41 V CB 1.881 33.688 31.823 -0.026 0.000 0.988 41 V HN 0.687 nan 8.190 nan 0.000 0.431 42 E N 3.814 124.006 120.200 -0.014 0.000 2.248 42 E HA 0.587 4.937 4.350 0.000 0.000 0.267 42 E C -1.353 175.243 176.600 -0.007 0.000 0.877 42 E CA -0.785 55.609 56.400 -0.010 0.000 0.759 42 E CB 2.139 31.834 29.700 -0.007 0.000 1.182 42 E HN 0.621 nan 8.360 nan 0.000 0.418 43 K N 1.349 121.746 120.400 -0.006 0.000 2.375 43 K HA 0.566 4.886 4.320 0.000 0.000 0.249 43 K C -1.058 175.540 176.600 -0.003 0.000 0.942 43 K CA -0.724 55.560 56.287 -0.005 0.000 0.806 43 K CB 2.094 34.589 32.500 -0.007 0.000 1.227 43 K HN 0.633 nan 8.250 nan 0.000 0.430 44 S N -0.175 115.524 115.700 -0.002 0.000 2.643 44 S HA 0.257 4.727 4.470 0.000 0.000 0.266 44 S C -0.718 173.878 174.600 -0.007 0.000 1.130 44 S CA -0.992 57.205 58.200 -0.004 0.000 0.817 44 S CB 0.205 63.404 63.200 -0.002 0.000 1.107 44 S HN 0.654 nan 8.310 nan 0.000 0.471 45 c N 1.562 120.152 118.600 -0.017 0.000 2.679 45 c HA 0.762 5.332 4.570 0.000 0.000 0.417 45 c C 1.070 175.142 174.090 -0.031 0.000 1.302 45 c CA 0.486 56.798 56.329 -0.029 0.000 1.973 45 c CB 0.146 42.628 42.510 -0.046 0.000 2.715 45 c HN 0.936 nan 8.230 nan 0.000 0.628 46 T N 0.032 114.568 114.554 -0.030 0.000 2.816 46 T HA 0.399 4.749 4.350 0.000 0.000 0.299 46 T C -0.842 173.843 174.700 -0.024 0.000 1.230 46 T CA -0.582 61.517 62.100 -0.002 0.000 1.007 46 T CB 0.605 69.516 68.868 0.070 0.000 1.289 46 T HN 0.758 nan 8.240 nan 0.000 0.508 47 H N 0.626 119.704 119.070 0.015 0.000 2.757 47 H HA 0.276 4.832 4.556 0.000 0.000 0.370 47 H C 1.482 176.820 175.328 0.017 0.000 1.172 47 H CA 0.546 56.604 56.048 0.016 0.000 1.426 47 H CB 0.607 30.380 29.762 0.019 0.000 1.438 47 H HN 0.459 nan 8.280 nan 0.000 0.612 48 S N 0.702 116.480 115.700 0.130 0.000 2.428 48 S HA -0.129 4.342 4.470 0.000 0.000 0.230 48 S C 1.650 176.296 174.600 0.077 0.000 1.014 48 S CA 1.048 59.294 58.200 0.077 0.000 0.957 48 S CB 0.016 63.246 63.200 0.051 0.000 0.784 48 S HN 0.775 nan 8.310 nan 0.000 0.499 49 E N 1.483 121.738 120.200 0.092 0.000 2.502 49 E HA 0.083 4.433 4.350 0.000 0.000 0.194 49 E C 0.104 176.749 176.600 0.076 0.000 1.062 49 E CA 0.183 56.625 56.400 0.070 0.000 0.867 49 E CB -0.061 29.670 29.700 0.051 0.000 0.888 49 E HN 0.310 nan 8.360 nan 0.000 0.510 50 K N 1.099 121.550 120.400 0.086 0.000 2.138 50 K HA 0.241 4.561 4.320 0.000 0.000 0.251 50 K C 0.419 177.059 176.600 0.067 0.000 1.015 50 K CA 0.426 56.759 56.287 0.077 0.000 0.917 50 K CB 0.937 33.487 32.500 0.084 0.000 1.021 50 K HN 0.272 nan 8.250 nan 0.000 0.485 51 T N -1.748 112.844 114.554 0.063 0.000 2.787 51 T HA 0.267 4.617 4.350 0.000 0.000 0.297 51 T C -0.587 174.154 174.700 0.068 0.000 1.221 51 T CA -1.136 61.007 62.100 0.071 0.000 1.006 51 T CB 0.839 69.771 68.868 0.106 0.000 1.328 51 T HN 0.371 nan 8.240 nan 0.000 0.509 52 N N 2.147 120.892 118.700 0.075 0.000 2.441 52 N HA 0.373 5.113 4.740 0.000 0.000 0.251 52 N C 0.184 175.784 175.510 0.150 0.000 1.242 52 N CA -0.131 52.960 53.050 0.067 0.000 0.898 52 N CB 0.142 38.632 38.487 0.005 0.000 1.100 52 N HN 0.788 nan 8.380 nan 0.000 0.443 53 R N -0.948 119.610 120.500 0.096 0.000 2.716 53 R HA 0.711 5.051 4.340 0.000 0.000 0.271 53 R C -1.312 175.020 176.300 0.054 0.000 1.028 53 R CA -0.757 55.401 56.100 0.095 0.000 0.883 53 R CB 1.181 31.449 30.300 -0.053 0.000 1.250 53 R HN 0.436 nan 8.270 nan 0.000 0.465 54 T N 0.927 115.508 114.554 0.044 0.000 3.087 54 T HA 0.460 4.810 4.350 0.000 0.000 0.351 54 T C -2.120 172.604 174.700 0.041 0.000 1.520 54 T CA -0.700 61.426 62.100 0.044 0.000 1.111 54 T CB 1.424 70.326 68.868 0.057 0.000 1.353 54 T HN 0.467 nan 8.240 nan 0.000 0.481 55 L N 2.562 123.818 121.223 0.054 0.000 2.482 55 L HA 0.812 5.152 4.340 0.000 0.000 0.263 55 L C -1.442 175.499 176.870 0.119 0.000 0.957 55 L CA -0.384 54.510 54.840 0.091 0.000 0.836 55 L CB 2.098 44.217 42.059 0.100 0.000 1.324 55 L HN 0.739 nan 8.230 nan 0.000 0.406 56 S N 3.724 119.520 115.700 0.160 0.000 2.548 56 S HA 0.825 5.295 4.470 0.000 0.000 0.276 56 S C -1.755 172.996 174.600 0.251 0.000 1.129 56 S CA -0.406 57.869 58.200 0.125 0.000 0.931 56 S CB 1.941 65.187 63.200 0.077 0.000 1.068 56 S HN 0.594 nan 8.310 nan 0.000 0.480 57 Y N -0.387 119.947 120.300 0.056 0.000 2.581 57 Y HA 0.604 5.154 4.550 0.000 0.000 0.337 57 Y C -0.555 175.373 175.900 0.046 0.000 1.108 57 Y CA -1.437 56.691 58.100 0.047 0.000 1.033 57 Y CB 0.691 39.175 38.460 0.041 0.000 1.318 57 Y HN 0.391 nan 8.280 nan 0.000 0.459 58 R N 1.176 121.764 120.500 0.147 0.000 2.504 58 R HA 0.061 4.401 4.340 0.000 0.000 0.291 58 R C 0.447 176.785 176.300 0.063 0.000 0.974 58 R CA 1.168 57.300 56.100 0.053 0.000 1.077 58 R CB 0.894 31.232 30.300 0.063 0.000 0.926 58 R HN 1.039 nan 8.270 nan 0.000 0.407 59 T N -0.257 114.255 114.554 -0.070 0.000 2.958 59 T HA 0.190 4.540 4.350 0.000 0.000 0.256 59 T C 0.844 175.460 174.700 -0.141 0.000 0.983 59 T CA 0.646 62.711 62.100 -0.058 0.000 0.924 59 T CB 0.519 69.357 68.868 -0.049 0.000 1.136 59 T HN 0.718 nan 8.240 nan 0.000 0.506 60 G N -0.743 107.920 108.800 -0.228 0.000 4.636 60 G HA2 0.482 4.443 3.960 0.000 0.000 0.212 60 G HA3 0.482 4.443 3.960 0.000 0.000 0.212 60 G C 0.752 175.516 174.900 -0.226 0.000 0.829 60 G CA 0.467 45.436 45.100 -0.218 0.000 0.833 60 G HN 1.362 nan 8.290 nan 0.000 0.510 61 L N -1.175 119.927 121.223 -0.201 0.000 2.804 61 L HA -0.115 4.226 4.340 0.000 0.000 0.451 61 L C 0.851 177.577 176.870 -0.239 0.000 0.725 61 L CA 2.127 56.866 54.840 -0.168 0.000 2.793 61 L CB -2.085 nan 42.059 nan 0.000 0.947 61 L HN 0.444 nan 8.230 nan 0.000 0.660 62 K N 0.448 120.562 120.400 -0.475 0.000 2.270 62 K HA 0.767 5.087 4.320 0.000 0.000 0.276 62 K C -0.426 175.946 176.600 -0.379 0.000 1.023 62 K CA -0.205 55.632 56.287 -0.750 0.000 0.955 62 K CB 1.719 32.997 32.500 -2.037 0.000 0.975 62 K HN 0.511 nan 8.250 nan 0.000 0.471 63 I N 1.597 122.177 120.570 0.017 0.000 2.404 63 I HA 0.109 4.279 4.170 0.000 0.000 0.293 63 I C -0.180 176.032 176.117 0.159 0.000 0.992 63 I CA -0.201 61.128 61.300 0.048 0.000 1.149 63 I CB 2.133 40.164 38.000 0.052 0.000 1.315 63 I HN 0.520 nan 8.210 nan 0.000 0.446 64 T N 4.865 119.335 114.554 -0.141 0.000 2.832 64 T HA 0.496 4.846 4.350 0.000 0.000 0.296 64 T C -0.230 174.314 174.700 -0.260 0.000 0.968 64 T CA -0.538 61.405 62.100 -0.263 0.000 1.107 64 T CB 0.442 68.866 68.868 -0.740 0.000 0.916 64 T HN 0.662 nan 8.240 nan 0.000 0.517 65 S N 3.678 119.316 115.700 -0.102 0.000 2.547 65 S HA 0.674 5.144 4.470 0.000 0.000 0.281 65 S C -1.070 173.522 174.600 -0.013 0.000 1.118 65 S CA -1.123 57.054 58.200 -0.038 0.000 0.947 65 S CB 1.125 64.321 63.200 -0.007 0.000 1.053 65 S HN 0.385 nan 8.310 nan 0.000 0.482 66 L N 2.308 123.543 121.223 0.020 0.000 2.331 66 L HA 0.742 5.082 4.340 0.000 0.000 0.275 66 L C -0.296 176.583 176.870 0.015 0.000 1.022 66 L CA -0.184 54.668 54.840 0.020 0.000 0.812 66 L CB 1.713 43.795 42.059 0.038 0.000 1.257 66 L HN 0.966 nan 8.230 nan 0.000 0.435 67 T N 2.105 116.662 114.554 0.005 0.000 3.237 67 T HA 0.267 4.617 4.350 0.000 0.000 0.319 67 T C -0.906 173.795 174.700 0.001 0.000 1.037 67 T CA -0.541 61.561 62.100 0.003 0.000 1.048 67 T CB 1.976 70.842 68.868 -0.004 0.000 1.081 67 T HN 0.557 nan 8.240 nan 0.000 0.455 68 E N 2.389 122.592 120.200 0.005 0.000 2.218 68 E HA 0.672 5.022 4.350 0.000 0.000 0.263 68 E C -1.315 175.289 176.600 0.007 0.000 0.879 68 E CA -0.733 55.670 56.400 0.005 0.000 0.762 68 E CB 1.685 31.389 29.700 0.007 0.000 1.166 68 E HN 0.408 nan 8.360 nan 0.000 0.415 69 V N 4.261 124.176 119.914 0.003 0.000 2.735 69 V HA 0.745 4.865 4.120 0.000 0.000 0.310 69 V C -1.616 174.480 176.094 0.003 0.000 1.061 69 V CA -0.435 61.864 62.300 -0.001 0.000 0.913 69 V CB 1.953 33.769 31.823 -0.012 0.000 1.005 69 V HN 0.510 nan 8.190 nan 0.000 0.428 70 V N 5.789 125.706 119.914 0.005 0.000 2.876 70 V HA 0.901 5.021 4.120 0.000 0.000 0.312 70 V C -0.474 175.623 176.094 0.005 0.000 1.085 70 V CA 0.205 62.511 62.300 0.011 0.000 0.945 70 V CB 1.911 33.748 31.823 0.023 0.000 1.017 70 V HN 1.532 nan 8.190 nan 0.000 0.428 71 c N 1.807 120.409 118.600 0.005 0.000 3.307 71 c HA 0.795 5.365 4.570 0.000 0.000 0.333 71 c C 0.576 174.667 174.090 0.002 0.000 1.291 71 c CA -0.101 56.228 56.329 0.001 0.000 1.273 71 c CB 1.184 43.691 42.510 -0.004 0.000 1.580 71 c HN 1.113 nan 8.230 nan 0.000 0.481 72 G N 0.567 109.367 108.800 0.001 0.000 3.651 72 G HA2 0.486 4.446 3.960 0.000 0.000 0.279 72 G HA3 0.486 4.446 3.960 0.000 0.000 0.279 72 G C -0.441 174.458 174.900 -0.002 0.000 1.024 72 G CA 0.154 45.255 45.100 0.001 0.000 0.813 72 G HN 0.540 nan 8.290 nan 0.000 0.518 73 L N 0.371 121.592 121.223 -0.003 0.000 2.334 73 L HA 0.445 4.785 4.340 0.000 0.000 0.272 73 L C -0.189 176.677 176.870 -0.005 0.000 1.020 73 L CA -1.476 53.361 54.840 -0.004 0.000 0.812 73 L CB 1.689 43.745 42.059 -0.004 0.000 1.264 73 L HN 0.102 nan 8.230 nan 0.000 0.439 74 D N 1.756 122.152 120.400 -0.005 0.000 2.581 74 D HA 0.048 4.688 4.640 0.000 0.000 0.238 74 D C 0.795 177.091 176.300 -0.006 0.000 1.145 74 D CA 0.477 54.474 54.000 -0.006 0.000 0.866 74 D CB 0.261 41.057 40.800 -0.006 0.000 1.151 74 D HN 0.480 nan 8.370 nan 0.000 0.500 75 L N 2.385 123.604 121.223 -0.007 0.000 3.970 75 L HA -0.384 3.956 4.340 0.000 0.000 0.425 75 L C 1.768 178.634 176.870 -0.007 0.000 1.162 75 L CA 0.393 55.229 54.840 -0.007 0.000 0.968 75 L CB -2.562 39.493 42.059 -0.007 0.000 1.896 75 L HN 0.706 nan 8.230 nan 0.000 1.006 76 c N -2.193 116.403 118.600 -0.007 0.000 2.485 76 c HA -0.007 4.563 4.570 0.000 0.000 0.283 76 c C 1.827 175.912 174.090 -0.007 0.000 1.478 76 c CA 0.648 56.972 56.329 -0.007 0.000 1.741 76 c CB -1.846 40.660 42.510 -0.006 0.000 1.675 76 c HN 0.876 nan 8.230 nan 0.000 0.573 77 N N -0.467 118.229 118.700 -0.007 0.000 2.203 77 N HA 0.053 4.793 4.740 0.000 0.000 0.207 77 N C 0.485 175.989 175.510 -0.009 0.000 1.130 77 N CA -0.438 52.607 53.050 -0.008 0.000 0.861 77 N CB -0.080 38.403 38.487 -0.006 0.000 1.005 77 N HN 0.683 nan 8.380 nan 0.000 0.507 78 Q N 1.182 120.977 119.800 -0.008 0.000 2.395 78 Q HA 0.305 4.645 4.340 0.000 0.000 0.271 78 Q C 0.126 176.120 176.000 -0.009 0.000 1.026 78 Q CA 0.868 56.665 55.803 -0.009 0.000 0.900 78 Q CB 0.557 29.290 28.738 -0.008 0.000 1.266 78 Q HN 0.415 nan 8.270 nan 0.000 0.430 79 G N 2.287 111.081 108.800 -0.010 0.000 2.879 79 G HA2 -0.227 3.733 3.960 0.000 0.000 0.686 79 G HA3 -0.227 3.733 3.960 0.000 0.000 0.686 79 G C -0.926 173.967 174.900 -0.012 0.000 1.115 79 G CA -0.223 44.871 45.100 -0.010 0.000 0.770 79 G HN 0.818 nan 8.290 nan 0.000 0.601 80 N N -0.609 118.084 118.700 -0.013 0.000 2.385 80 N HA 0.640 5.380 4.740 0.000 0.000 0.291 80 N C 0.579 176.080 175.510 -0.016 0.000 1.298 80 N CA 0.111 53.151 53.050 -0.015 0.000 0.955 80 N CB 0.461 38.937 38.487 -0.017 0.000 1.096 80 N HN 0.507 nan 8.380 nan 0.000 0.543 81 S N -0.659 115.029 115.700 -0.019 0.000 2.060 81 S HA 0.286 4.756 4.470 0.000 0.000 0.156 81 S C 0.620 175.207 174.600 -0.023 0.000 1.690 81 S CA -0.784 57.404 58.200 -0.021 0.000 1.238 81 S CB 0.807 63.993 63.200 -0.023 0.000 1.150 81 S HN 0.696 nan 8.310 nan 0.000 0.437 82 G N 1.226 110.015 108.800 -0.018 0.000 2.880 82 G HA2 -0.002 3.958 3.960 0.000 0.000 0.209 82 G HA3 -0.002 3.958 3.960 0.000 0.000 0.209 82 G C 0.702 175.595 174.900 -0.012 0.000 1.157 82 G CA -0.141 44.950 45.100 -0.015 0.000 0.779 82 G HN 0.351 nan 8.290 nan 0.000 0.539 83 R N 1.136 121.628 120.500 -0.013 0.000 2.235 83 R HA 0.647 4.987 4.340 0.000 0.000 0.338 83 R C -0.490 175.801 176.300 -0.014 0.000 1.087 83 R CA -0.354 55.738 56.100 -0.012 0.000 0.948 83 R CB -0.556 29.736 30.300 -0.013 0.000 1.099 83 R HN 0.365 nan 8.270 nan 0.000 0.483 84 A N 2.329 125.141 122.820 -0.012 0.000 2.624 84 A HA 0.239 4.559 4.320 0.000 0.000 0.303 84 A C -1.246 176.334 177.584 -0.007 0.000 0.885 84 A CA -0.559 51.470 52.037 -0.013 0.000 0.639 84 A CB -0.038 18.953 19.000 -0.016 0.000 1.263 84 A HN 0.341 nan 8.150 nan 0.000 0.396 93 L N 2.761 124.110 121.223 0.210 0.000 2.578 93 L HA 0.069 4.409 4.340 0.000 0.000 0.279 93 L C 0.373 177.299 176.870 0.094 0.000 1.227 93 L CA 0.542 55.452 54.840 0.117 0.000 0.900 93 L CB 0.055 42.172 42.059 0.097 0.000 1.144 93 L HN 0.559 nan 8.230 nan 0.000 0.496 94 E N 4.596 124.836 120.200 0.067 0.000 2.174 94 E HA 0.416 4.766 4.350 0.000 0.000 0.282 94 E C -1.346 175.286 176.600 0.053 0.000 0.992 94 E CA -0.703 55.730 56.400 0.055 0.000 0.803 94 E CB 0.795 30.520 29.700 0.041 0.000 1.090 94 E HN 0.705 nan 8.360 nan 0.000 0.396 95 c N 4.078 122.711 118.600 0.054 0.000 2.971 95 c HA 0.488 5.058 4.570 0.000 0.000 0.310 95 c C -0.362 173.756 174.090 0.045 0.000 1.285 95 c CA -1.046 55.313 56.329 0.050 0.000 1.593 95 c CB 0.955 43.498 42.510 0.055 0.000 2.076 95 c HN 0.701 nan 8.230 nan 0.000 0.472 96 I N 2.185 122.776 120.570 0.035 0.000 2.588 96 I HA 0.275 4.445 4.170 0.000 0.000 0.283 96 I C 0.583 176.719 176.117 0.033 0.000 1.119 96 I CA 0.955 62.268 61.300 0.022 0.000 1.419 96 I CB 0.640 38.633 38.000 -0.010 0.000 1.394 96 I HN 0.647 nan 8.210 nan 0.000 0.562 97 S N 5.657 121.381 115.700 0.040 0.000 2.561 97 S HA 0.787 5.257 4.470 0.000 0.000 0.303 97 S C -0.586 174.043 174.600 0.049 0.000 1.110 97 S CA -0.386 57.853 58.200 0.064 0.000 1.034 97 S CB 0.641 63.903 63.200 0.104 0.000 1.010 97 S HN 0.852 nan 8.310 nan 0.000 0.482 98 c N 0.778 119.398 118.600 0.034 0.000 3.284 98 c HA 0.933 5.503 4.570 0.000 0.000 0.348 98 c C 1.088 175.171 174.090 -0.012 0.000 1.448 98 c CA -0.014 56.328 56.329 0.022 0.000 1.223 98 c CB 0.475 42.983 42.510 -0.003 0.000 1.588 98 c HN 1.600 nan 8.230 nan 0.000 0.451 99 G N 0.735 109.535 108.800 0.001 0.000 2.195 99 G HA2 0.010 3.970 3.960 0.000 0.000 0.224 99 G HA3 0.010 3.970 3.960 0.000 0.000 0.224 99 G C 0.076 174.959 174.900 -0.028 0.000 0.990 99 G CA 0.733 45.822 45.100 -0.018 0.000 0.639 99 G HN 2.455 nan 8.290 nan 0.000 0.514 100 S N 0.935 116.654 115.700 0.032 0.000 2.562 100 S HA 0.524 4.994 4.470 0.000 0.000 0.281 100 S C 2.000 176.662 174.600 0.103 0.000 1.333 100 S CA 0.969 59.252 58.200 0.139 0.000 1.052 100 S CB 1.491 64.874 63.200 0.304 0.000 0.884 100 S HN 2.070 nan 8.310 nan 0.000 0.506 101 S N 2.087 117.854 115.700 0.112 0.000 2.426 101 S HA -0.335 4.136 4.470 0.000 0.000 0.332 101 S C 0.388 175.028 174.600 0.066 0.000 1.213 101 S CA 1.980 60.231 58.200 0.085 0.000 1.436 101 S CB -1.544 61.709 63.200 0.089 0.000 1.351 101 S HN 0.906 nan 8.310 nan 0.000 0.474 102 D N 0.527 120.964 120.400 0.060 0.000 2.252 102 D HA 0.466 5.106 4.640 0.000 0.000 0.245 102 D C -0.072 176.252 176.300 0.039 0.000 1.009 102 D CA -0.276 53.751 54.000 0.044 0.000 0.870 102 D CB 1.113 41.934 40.800 0.035 0.000 1.251 102 D HN 0.388 nan 8.370 nan 0.000 0.460 103 M N 1.179 120.798 119.600 0.032 0.000 3.844 103 M HA -0.186 4.294 4.480 0.000 0.000 0.160 103 M C 0.179 176.499 176.300 0.033 0.000 1.495 103 M CA 0.320 55.637 55.300 0.028 0.000 1.034 103 M CB -2.219 30.395 32.600 0.023 0.000 1.329 103 M HN 0.456 nan 8.290 nan 0.000 0.375 104 S N 0.261 115.980 115.700 0.031 0.000 2.552 104 S HA 0.360 4.830 4.470 0.000 0.000 0.271 104 S C 1.185 175.792 174.600 0.012 0.000 1.168 104 S CA -0.160 58.059 58.200 0.031 0.000 1.026 104 S CB 1.241 64.468 63.200 0.044 0.000 1.120 104 S HN 0.706 nan 8.310 nan 0.000 0.514 105 c N 0.772 119.375 118.600 0.005 0.000 2.539 105 c HA 0.187 4.757 4.570 0.000 0.000 0.268 105 c C 2.588 176.639 174.090 -0.065 0.000 1.395 105 c CA -0.010 56.299 56.329 -0.033 0.000 1.757 105 c CB -1.702 40.792 42.510 -0.027 0.000 1.851 105 c HN 0.832 nan 8.230 nan 0.000 0.545 106 E N 1.205 121.376 120.200 -0.049 0.000 1.998 106 E HA -0.205 4.145 4.350 0.000 0.000 0.196 106 E C 2.292 178.878 176.600 -0.024 0.000 1.003 106 E CA 1.135 57.507 56.400 -0.046 0.000 0.829 106 E CB -0.304 29.380 29.700 -0.026 0.000 0.777 106 E HN 0.640 nan 8.360 nan 0.000 0.460 107 R N 0.353 120.851 120.500 -0.002 0.000 2.313 107 R HA 0.042 4.382 4.340 0.000 0.000 0.199 107 R C 1.662 177.974 176.300 0.020 0.000 0.958 107 R CA 1.030 57.140 56.100 0.017 0.000 1.047 107 R CB 0.092 30.405 30.300 0.021 0.000 0.955 107 R HN 0.109 nan 8.270 nan 0.000 0.481 108 G N 0.912 109.710 108.800 -0.003 0.000 2.887 108 G HA2 0.048 4.008 3.960 0.000 0.000 0.211 108 G HA3 0.048 4.008 3.960 0.000 0.000 0.211 108 G C 0.350 175.223 174.900 -0.045 0.000 1.152 108 G CA -0.560 44.538 45.100 -0.004 0.000 0.769 108 G HN 0.145 nan 8.290 nan 0.000 0.541 109 R N -0.456 119.965 120.500 -0.131 0.000 2.802 109 R HA 0.140 4.480 4.340 0.000 0.000 0.264 109 R C 0.834 176.937 176.300 -0.329 0.000 0.996 109 R CA 1.011 56.900 56.100 -0.351 0.000 1.123 109 R CB -0.077 29.843 30.300 -0.635 0.000 0.996 109 R HN 0.636 nan 8.270 nan 0.000 0.444 110 H N -2.501 116.574 119.070 0.008 0.000 4.158 110 H HA -0.237 4.319 4.556 0.000 0.000 0.150 110 H C -0.261 175.074 175.328 0.011 0.000 0.823 110 H CA 1.185 57.238 56.048 0.008 0.000 1.252 110 H CB -0.880 28.884 29.762 0.003 0.000 0.889 110 H HN 0.565 nan 8.280 nan 0.000 0.437 111 Q N 2.272 122.116 119.800 0.073 0.000 2.286 111 Q HA 0.285 4.625 4.340 0.000 0.000 0.267 111 Q C -0.178 175.848 176.000 0.043 0.000 1.028 111 Q CA 0.229 56.064 55.803 0.053 0.000 0.901 111 Q CB 0.685 29.444 28.738 0.036 0.000 1.183 111 Q HN 0.453 nan 8.270 nan 0.000 0.392 112 S N 3.271 118.997 115.700 0.044 0.000 2.525 112 S HA 0.701 5.171 4.470 0.000 0.000 0.290 112 S C -0.823 173.800 174.600 0.039 0.000 1.152 112 S CA -0.983 57.242 58.200 0.042 0.000 1.072 112 S CB 1.624 64.849 63.200 0.042 0.000 1.027 112 S HN 0.503 nan 8.310 nan 0.000 0.500 113 L N 1.501 122.751 121.223 0.045 0.000 2.408 113 L HA 0.596 4.936 4.340 0.000 0.000 0.268 113 L C -0.638 176.264 176.870 0.053 0.000 0.986 113 L CA -0.500 54.368 54.840 0.048 0.000 0.820 113 L CB 2.182 44.278 42.059 0.061 0.000 1.303 113 L HN 0.899 nan 8.230 nan 0.000 0.411 114 Q N 3.049 122.878 119.800 0.049 0.000 2.267 114 Q HA 0.425 4.765 4.340 0.000 0.000 0.255 114 Q C -1.004 175.047 176.000 0.085 0.000 0.923 114 Q CA -0.334 55.504 55.803 0.059 0.000 0.925 114 Q CB 1.017 29.777 28.738 0.036 0.000 1.195 114 Q HN 0.877 nan 8.270 nan 0.000 0.417 115 c N 3.808 122.477 118.600 0.115 0.000 2.601 115 c HA 0.353 4.923 4.570 0.000 0.000 0.409 115 c C 0.128 174.349 174.090 0.218 0.000 1.293 115 c CA -0.468 55.943 56.329 0.137 0.000 2.101 115 c CB -0.213 42.370 42.510 0.123 0.000 2.639 115 c HN 0.801 nan 8.230 nan 0.000 0.592 116 R N 2.101 122.701 120.500 0.167 0.000 2.357 116 R HA 0.515 4.855 4.340 0.000 0.000 0.296 116 R C 0.094 176.428 176.300 0.056 0.000 1.052 116 R CA 0.481 56.702 56.100 0.203 0.000 0.988 116 R CB 0.938 31.308 30.300 0.116 0.000 1.025 116 R HN 1.019 nan 8.270 nan 0.000 0.469 117 S N 2.763 118.378 115.700 -0.142 0.000 2.913 117 S HA -0.056 4.414 4.470 0.000 0.000 0.856 117 S C -1.834 172.316 174.600 -0.750 0.000 0.913 117 S CA -0.387 57.501 58.200 -0.521 0.000 1.428 117 S CB -0.021 63.039 63.200 -0.233 0.000 1.022 117 S HN 0.628 nan 8.310 nan 0.000 0.260 118 P HA -0.089 nan 4.420 nan 0.000 0.223 118 P C 1.304 178.450 177.300 -0.257 0.000 1.151 118 P CA 1.572 64.307 63.100 -0.608 0.000 0.787 118 P CB -0.100 31.322 31.700 -0.463 0.000 0.788 119 E N 0.391 120.430 120.200 -0.269 0.000 2.347 119 E HA -0.070 4.280 4.350 0.000 0.000 0.196 119 E C 0.472 177.024 176.600 -0.079 0.000 1.008 119 E CA 0.385 56.654 56.400 -0.218 0.000 0.852 119 E CB -0.633 28.814 29.700 -0.420 0.000 0.783 119 E HN 0.410 nan 8.360 nan 0.000 0.505 120 E N 1.557 121.720 120.200 -0.060 0.000 2.413 120 E HA 0.061 4.411 4.350 0.000 0.000 0.263 120 E C 0.045 176.686 176.600 0.067 0.000 1.015 120 E CA 0.353 56.776 56.400 0.039 0.000 0.916 120 E CB 0.635 30.350 29.700 0.025 0.000 0.947 120 E HN 0.203 nan 8.360 nan 0.000 0.440 121 Q N 0.743 120.597 119.800 0.090 0.000 2.486 121 Q HA 0.390 4.731 4.340 0.000 0.000 0.274 121 Q C -0.909 175.125 176.000 0.057 0.000 1.076 121 Q CA -0.954 54.891 55.803 0.070 0.000 0.872 121 Q CB 1.674 30.451 28.738 0.065 0.000 1.383 121 Q HN 0.529 nan 8.270 nan 0.000 0.478 122 c N 1.773 120.402 118.600 0.048 0.000 2.482 122 c HA 0.363 4.933 4.570 0.000 0.000 0.378 122 c C 0.036 174.146 174.090 0.033 0.000 1.284 122 c CA -0.641 55.714 56.329 0.044 0.000 1.826 122 c CB -0.968 41.568 42.510 0.043 0.000 2.473 122 c HN 0.483 nan 8.230 nan 0.000 0.562 123 L N 3.423 124.665 121.223 0.031 0.000 2.322 123 L HA 0.485 4.825 4.340 0.000 0.000 0.279 123 L C -0.340 176.544 176.870 0.023 0.000 1.036 123 L CA 0.574 55.424 54.840 0.016 0.000 0.807 123 L CB 1.624 43.688 42.059 0.009 0.000 1.226 123 L HN 0.676 nan 8.230 nan 0.000 0.433 124 D N 2.377 122.795 120.400 0.031 0.000 2.620 124 D HA 0.367 5.007 4.640 0.000 0.000 0.252 124 D C -1.335 174.995 176.300 0.051 0.000 1.207 124 D CA -0.127 53.904 54.000 0.050 0.000 0.884 124 D CB 2.073 42.926 40.800 0.088 0.000 1.262 124 D HN 0.194 nan 8.370 nan 0.000 0.552 125 V N 4.536 124.460 119.914 0.017 0.000 2.588 125 V HA 0.841 4.961 4.120 0.000 0.000 0.304 125 V C -1.208 174.870 176.094 -0.027 0.000 1.042 125 V CA -0.500 61.791 62.300 -0.014 0.000 0.877 125 V CB 1.630 33.418 31.823 -0.058 0.000 0.996 125 V HN 0.432 nan 8.190 nan 0.000 0.425 126 V N 3.501 123.382 119.914 -0.055 0.000 2.760 126 V HA 0.831 4.951 4.120 0.000 0.000 0.309 126 V C -0.594 175.359 176.094 -0.235 0.000 1.077 126 V CA -0.020 62.192 62.300 -0.145 0.000 0.910 126 V CB 2.070 33.886 31.823 -0.011 0.000 1.008 126 V HN 0.924 nan 8.190 nan 0.000 0.424 127 T N 4.444 118.835 114.554 -0.273 0.000 2.812 127 T HA 0.624 4.974 4.350 0.000 0.000 0.282 127 T C -1.382 173.127 174.700 -0.318 0.000 0.990 127 T CA -0.115 61.802 62.100 -0.305 0.000 0.960 127 T CB 0.700 69.472 68.868 -0.160 0.000 0.948 127 T HN 1.157 nan 8.240 nan 0.000 0.438 128 H N 1.509 120.314 119.070 -0.442 0.000 2.667 128 H HA 0.553 5.109 4.556 0.000 0.000 0.353 128 H C -1.753 173.385 175.328 -0.317 0.000 1.072 128 H CA -0.840 55.090 56.048 -0.196 0.000 1.214 128 H CB 0.843 30.709 29.762 0.173 0.000 1.600 128 H HN 0.602 nan 8.280 nan 0.000 0.527 129 W N 5.767 126.726 121.300 -0.569 0.000 2.469 129 W HA 0.453 5.113 4.660 0.000 0.000 0.320 129 W C -0.395 175.776 176.519 -0.581 0.000 1.086 129 W CA -0.817 56.291 57.345 -0.395 0.000 1.211 129 W CB 1.066 30.426 29.460 -0.166 0.000 1.298 129 W HN 0.450 nan 8.180 nan 0.000 0.525 130 I N 4.679 125.236 120.570 -0.021 0.000 2.313 130 I HA 0.099 4.269 4.170 0.000 0.000 0.286 130 I C 0.380 176.556 176.117 0.099 0.000 1.091 130 I CA -0.632 60.682 61.300 0.023 0.000 1.216 130 I CB -0.105 37.951 38.000 0.093 0.000 1.434 130 I HN 0.343 nan 8.210 nan 0.000 0.487 138 P HA 0.955 nan 4.420 nan 0.000 0.301 138 P C -0.723 176.523 177.300 -0.089 0.000 1.337 138 P CA 0.215 63.282 63.100 -0.054 0.000 0.889 138 P CB 1.441 33.133 31.700 -0.014 0.000 1.050 139 K N 1.750 122.063 120.400 -0.145 0.000 2.378 139 K HA 0.657 4.977 4.320 0.000 0.000 0.252 139 K C -0.618 175.942 176.600 -0.068 0.000 0.931 139 K CA -0.518 55.645 56.287 -0.206 0.000 0.794 139 K CB 1.161 33.349 32.500 -0.521 0.000 1.181 139 K HN 0.722 nan 8.250 nan 0.000 0.425 140 D N 1.329 121.751 120.400 0.037 0.000 2.313 140 D HA 0.313 4.953 4.640 0.000 0.000 0.247 140 D C -0.359 176.110 176.300 0.281 0.000 1.094 140 D CA -0.020 54.070 54.000 0.150 0.000 0.925 140 D CB 0.984 41.851 40.800 0.111 0.000 1.188 140 D HN 0.558 nan 8.370 nan 0.000 0.430 141 D N 0.374 120.940 120.400 0.276 0.000 2.377 141 D HA 0.280 4.920 4.640 0.000 0.000 0.245 141 D C 0.029 176.348 176.300 0.032 0.000 1.196 141 D CA -0.058 54.058 54.000 0.194 0.000 0.962 141 D CB 0.653 41.608 40.800 0.259 0.000 1.127 141 D HN 0.162 nan 8.370 nan 0.000 0.471 142 R N 0.318 120.692 120.500 -0.209 0.000 2.502 142 R HA 0.352 4.692 4.340 0.000 0.000 0.300 142 R C -1.389 174.648 176.300 -0.439 0.000 0.984 142 R CA -0.654 55.330 56.100 -0.194 0.000 0.882 142 R CB 0.589 30.843 30.300 -0.076 0.000 1.180 142 R HN 0.465 nan 8.270 nan 0.000 0.444 143 H N 4.045 123.118 119.070 0.004 0.000 2.860 143 H HA 0.338 4.894 4.556 0.000 0.000 0.312 143 H C -1.128 174.165 175.328 -0.060 0.000 0.995 143 H CA -0.513 55.525 56.048 -0.017 0.000 1.311 143 H CB 1.648 31.409 29.762 -0.002 0.000 1.478 143 H HN 0.289 nan 8.280 nan 0.000 0.508 144 L N 3.606 124.822 121.223 -0.011 0.000 2.356 144 L HA 0.582 4.922 4.340 0.000 0.000 0.277 144 L C -0.893 175.939 176.870 -0.063 0.000 0.996 144 L CA -0.639 54.136 54.840 -0.107 0.000 0.822 144 L CB 0.713 42.626 42.059 -0.243 0.000 1.256 144 L HN 0.518 nan 8.230 nan 0.000 0.413 145 R N 3.859 124.329 120.500 -0.051 0.000 2.637 145 R HA 0.904 5.244 4.340 0.000 0.000 0.291 145 R C -0.392 175.920 176.300 0.020 0.000 0.963 145 R CA -0.632 55.464 56.100 -0.007 0.000 0.901 145 R CB 1.863 32.165 30.300 0.004 0.000 1.160 145 R HN 0.853 nan 8.270 nan 0.000 0.457 146 G N 0.330 109.161 108.800 0.052 0.000 2.325 146 G HA2 0.189 4.149 3.960 0.000 0.000 0.295 146 G HA3 0.189 4.149 3.960 0.000 0.000 0.295 146 G C -1.089 173.865 174.900 0.089 0.000 1.274 146 G CA -0.697 44.466 45.100 0.106 0.000 0.857 146 G HN 0.607 nan 8.290 nan 0.000 0.499 147 c N -0.495 118.168 118.600 0.105 0.000 2.563 147 c HA 0.954 5.524 4.570 0.000 0.000 0.358 147 c C 1.100 175.237 174.090 0.079 0.000 1.336 147 c CA 1.087 57.467 56.329 0.085 0.000 2.454 147 c CB 0.442 43.003 42.510 0.085 0.000 2.448 147 c HN 1.833 nan 8.230 nan 0.000 0.670 148 G N -0.207 108.635 108.800 0.069 0.000 2.340 148 G HA2 0.446 4.406 3.960 0.000 0.000 0.298 148 G HA3 0.446 4.406 3.960 0.000 0.000 0.298 148 G C -2.185 172.771 174.900 0.093 0.000 1.498 148 G CA -0.498 44.639 45.100 0.061 0.000 0.847 148 G HN 0.732 nan 8.290 nan 0.000 0.594 149 Y N 0.503 120.761 120.300 -0.069 0.000 2.406 149 Y HA 0.785 5.335 4.550 0.000 0.000 0.340 149 Y C -1.587 174.221 175.900 -0.153 0.000 0.975 149 Y CA -1.186 56.857 58.100 -0.094 0.000 1.056 149 Y CB 1.717 40.127 38.460 -0.083 0.000 1.210 149 Y HN 0.578 nan 8.280 nan 0.000 0.448 150 L N 7.450 128.081 121.223 -0.987 0.000 2.445 150 L HA 0.544 4.884 4.340 0.000 0.000 0.262 150 L C -2.524 173.754 176.870 -0.987 0.000 0.974 150 L CA -2.765 51.536 54.840 -0.898 0.000 0.822 150 L CB 1.875 43.511 42.059 -0.705 0.000 1.339 150 L HN 0.588 nan 8.230 nan 0.000 0.409 151 P HA 0.208 nan 4.420 nan 0.000 0.265 151 P C 0.602 177.613 177.300 -0.482 0.000 1.187 151 P CA 0.805 63.652 63.100 -0.423 0.000 0.766 151 P CB 0.531 32.132 31.700 -0.165 0.000 0.820 152 G N 1.435 110.098 108.800 -0.229 0.000 2.198 152 G HA2 -0.252 3.708 3.960 0.000 0.000 0.260 152 G HA3 -0.252 3.708 3.960 0.000 0.000 0.260 152 G C 0.109 174.912 174.900 -0.162 0.000 1.025 152 G CA -0.353 44.671 45.100 -0.127 0.000 0.769 152 G HN 0.661 nan 8.290 nan 0.000 0.507 153 c N 1.258 119.728 118.600 -0.218 0.000 2.365 153 c HA 0.742 5.312 4.570 0.000 0.000 0.351 153 c C -0.931 173.130 174.090 -0.049 0.000 1.240 153 c CA -1.051 55.180 56.329 -0.164 0.000 2.062 153 c CB 1.162 43.510 42.510 -0.270 0.000 2.387 153 c HN 0.553 nan 8.230 nan 0.000 0.537 154 P HA 0.783 nan 4.420 nan 0.000 0.283 154 P C -0.346 176.940 177.300 -0.024 0.000 1.278 154 P CA 0.094 63.180 63.100 -0.024 0.000 0.834 154 P CB 1.182 32.887 31.700 0.008 0.000 1.150 155 G N -1.229 107.555 108.800 -0.026 0.000 2.321 155 G HA2 0.386 4.346 3.960 0.000 0.000 0.298 155 G HA3 0.386 4.346 3.960 0.000 0.000 0.298 155 G C -1.743 173.126 174.900 -0.053 0.000 1.385 155 G CA -0.528 44.557 45.100 -0.025 0.000 0.856 155 G HN 0.400 nan 8.290 nan 0.000 0.584 156 S N 0.230 115.895 115.700 -0.059 0.000 2.456 156 S HA 0.656 5.126 4.470 0.000 0.000 0.316 156 S C -0.308 174.087 174.600 -0.341 0.000 1.089 156 S CA -0.631 57.469 58.200 -0.166 0.000 1.101 156 S CB 0.886 64.166 63.200 0.133 0.000 0.995 156 S HN 0.577 nan 8.310 nan 0.000 0.468 157 N N 1.028 119.327 118.700 -0.667 0.000 2.269 157 N HA 0.844 5.584 4.740 0.000 0.000 0.304 157 N C -0.247 174.833 175.510 -0.716 0.000 1.072 157 N CA -0.772 51.987 53.050 -0.485 0.000 0.802 157 N CB 2.097 40.391 38.487 -0.323 0.000 1.348 157 N HN 0.702 nan 8.380 nan 0.000 0.484 158 G N 0.093 108.732 108.800 -0.268 0.000 2.489 158 G HA2 0.477 4.437 3.960 0.000 0.000 0.291 158 G HA3 0.477 4.437 3.960 0.000 0.000 0.291 158 G C -2.288 172.761 174.900 0.250 0.000 1.487 158 G CA -0.751 44.333 45.100 -0.027 0.000 0.795 158 G HN 0.432 nan 8.290 nan 0.000 0.513 159 F N 0.893 120.946 119.950 0.170 0.000 2.576 159 F HA 0.873 5.400 4.527 0.000 0.000 0.313 159 F C -0.615 175.423 175.800 0.397 0.000 1.078 159 F CA -0.803 57.348 58.000 0.252 0.000 0.921 159 F CB 2.176 41.318 39.000 0.237 0.000 1.232 159 F HN 0.980 nan 8.300 nan 0.000 0.459 160 H N 2.536 121.058 119.070 -0.913 0.000 3.046 160 H HA 0.578 5.134 4.556 0.000 0.000 0.363 160 H C -1.718 173.056 175.328 -0.923 0.000 1.203 160 H CA -0.710 54.847 56.048 -0.819 0.000 1.169 160 H CB 1.497 31.201 29.762 -0.096 0.000 1.851 160 H HN 0.775 nan 8.280 nan 0.000 0.546 161 N N 0.868 119.255 118.700 -0.521 0.000 3.512 161 N HA 0.170 4.910 4.740 0.000 0.000 0.360 161 N C -0.192 175.317 175.510 -0.002 0.000 1.593 161 N CA -0.912 51.984 53.050 -0.257 0.000 0.672 161 N CB 0.570 39.004 38.487 -0.088 0.000 2.105 161 N HN 0.436 nan 8.380 nan 0.000 0.645 162 N N -0.644 118.090 118.700 0.057 0.000 2.467 162 N HA 0.054 4.794 4.740 0.000 0.000 0.184 162 N C -0.139 175.474 175.510 0.170 0.000 1.106 162 N CA 0.709 53.861 53.050 0.169 0.000 0.892 162 N CB -0.010 38.680 38.487 0.339 0.000 0.969 162 N HN 0.373 nan 8.380 nan 0.000 0.454 163 D N -1.891 118.612 120.400 0.172 0.000 2.514 163 D HA 0.110 4.750 4.640 0.000 0.000 0.249 163 D C -0.158 176.261 176.300 0.198 0.000 1.036 163 D CA 0.710 54.840 54.000 0.217 0.000 0.911 163 D CB 0.688 41.648 40.800 0.268 0.000 1.145 163 D HN 0.033 nan 8.370 nan 0.000 0.495 164 T N 0.216 114.865 114.554 0.159 0.000 2.900 164 T HA 0.485 4.835 4.350 0.000 0.000 0.295 164 T C -1.164 173.557 174.700 0.035 0.000 1.044 164 T CA -0.606 61.481 62.100 -0.021 0.000 0.995 164 T CB 2.232 71.148 68.868 0.080 0.000 1.072 164 T HN -0.066 nan 8.240 nan 0.000 0.473 165 F N 3.172 122.906 119.950 -0.360 0.000 2.579 165 F HA 0.474 5.001 4.527 0.000 0.000 0.325 165 F C -0.886 174.710 175.800 -0.341 0.000 1.162 165 F CA -0.692 57.193 58.000 -0.193 0.000 0.946 165 F CB 0.990 39.970 39.000 -0.033 0.000 1.211 165 F HN 0.561 nan 8.300 nan 0.000 0.447 166 H N 6.671 125.556 119.070 -0.308 0.000 2.529 166 H HA 0.427 4.983 4.556 0.000 0.000 0.348 166 H C -1.644 173.433 175.328 -0.419 0.000 1.079 166 H CA -0.702 55.102 56.048 -0.407 0.000 1.198 166 H CB 2.377 31.979 29.762 -0.266 0.000 1.521 166 H HN 0.691 nan 8.280 nan 0.000 0.514 167 F N 2.722 122.381 119.950 -0.486 0.000 2.574 167 F HA 0.413 4.940 4.527 0.000 0.000 0.313 167 F C -1.585 174.103 175.800 -0.186 0.000 1.130 167 F CA -0.723 57.074 58.000 -0.338 0.000 0.936 167 F CB 1.656 40.405 39.000 -0.419 0.000 1.219 167 F HN 0.368 nan 8.300 nan 0.000 0.445 168 L N 6.475 127.396 121.223 -0.504 0.000 2.372 168 L HA 0.538 4.878 4.340 0.000 0.000 0.274 168 L C -1.416 175.251 176.870 -0.339 0.000 0.988 168 L CA -0.486 54.186 54.840 -0.281 0.000 0.833 168 L CB 1.281 43.214 42.059 -0.210 0.000 1.236 168 L HN 0.614 nan 8.230 nan 0.000 0.410 169 K N 4.869 125.226 120.400 -0.071 0.000 2.358 169 K HA 0.584 4.904 4.320 0.000 0.000 0.260 169 K C -1.266 175.336 176.600 0.002 0.000 0.956 169 K CA -0.623 55.671 56.287 0.011 0.000 0.834 169 K CB 1.201 33.839 32.500 0.231 0.000 1.102 169 K HN 0.764 nan 8.250 nan 0.000 0.431 170 c N 1.812 120.397 118.600 -0.025 0.000 2.507 170 c HA 0.885 5.455 4.570 0.000 0.000 0.319 170 c C -0.102 173.990 174.090 0.003 0.000 1.208 170 c CA -1.169 55.149 56.329 -0.017 0.000 1.619 170 c CB -0.734 41.740 42.510 -0.059 0.000 2.230 170 c HN 0.928 nan 8.230 nan 0.000 0.492 171 c N 3.236 121.849 118.600 0.021 0.000 2.985 171 c HA 0.680 5.250 4.570 0.000 0.000 0.314 171 c C 0.549 174.661 174.090 0.037 0.000 1.215 171 c CA -0.424 55.923 56.329 0.030 0.000 1.414 171 c CB 1.377 43.910 42.510 0.038 0.000 1.842 171 c HN 0.984 nan 8.230 nan 0.000 0.477 172 N N 0.638 119.361 118.700 0.039 0.000 2.336 172 N HA 0.040 4.780 4.740 0.000 0.000 0.189 172 N C 0.308 175.844 175.510 0.043 0.000 1.113 172 N CA 0.519 53.595 53.050 0.045 0.000 0.858 172 N CB -0.202 38.312 38.487 0.045 0.000 0.970 172 N HN 0.950 nan 8.380 nan 0.000 0.471 173 T N -2.552 112.026 114.554 0.040 0.000 2.881 173 T HA 0.269 4.619 4.350 0.000 0.000 0.278 173 T C 0.163 174.887 174.700 0.041 0.000 0.982 173 T CA -0.518 61.605 62.100 0.038 0.000 0.989 173 T CB 0.846 69.734 68.868 0.034 0.000 1.058 173 T HN -0.070 nan 8.240 nan 0.000 0.529 174 T N 2.118 116.695 114.554 0.039 0.000 2.829 174 T HA 0.157 4.507 4.350 0.000 0.000 0.293 174 T C 0.889 175.612 174.700 0.039 0.000 0.970 174 T CA 0.271 62.395 62.100 0.040 0.000 1.168 174 T CB -0.176 68.713 68.868 0.035 0.000 0.911 174 T HN 0.839 nan 8.240 nan 0.000 0.535 175 K N 0.912 121.337 120.400 0.041 0.000 3.426 175 K HA -0.255 4.065 4.320 0.000 0.000 0.315 175 K C 1.601 178.223 176.600 0.037 0.000 1.293 175 K CA 1.005 57.316 56.287 0.040 0.000 0.955 175 K CB -2.102 30.424 32.500 0.044 0.000 1.238 175 K HN 0.944 nan 8.250 nan 0.000 0.441 176 c N 0.450 119.072 118.600 0.037 0.000 2.413 176 c HA -0.053 4.517 4.570 0.000 0.000 0.292 176 c C 1.722 175.832 174.090 0.034 0.000 1.435 176 c CA 0.625 56.975 56.329 0.035 0.000 1.791 176 c CB -1.183 41.349 42.510 0.037 0.000 1.784 176 c HN 0.582 nan 8.230 nan 0.000 0.548 177 N N 1.178 119.897 118.700 0.032 0.000 2.434 177 N HA -0.015 4.726 4.740 0.000 0.000 0.196 177 N C 0.186 175.700 175.510 0.007 0.000 1.183 177 N CA 0.184 53.250 53.050 0.027 0.000 0.849 177 N CB -0.623 37.883 38.487 0.030 0.000 0.992 177 N HN 0.824 nan 8.380 nan 0.000 0.460 178 E N -0.175 120.028 120.200 0.005 0.000 2.349 178 E HA 0.486 4.836 4.350 0.000 0.000 0.265 178 E C 0.186 176.773 176.600 -0.021 0.000 1.064 178 E CA -0.052 56.337 56.400 -0.019 0.000 0.886 178 E CB 0.669 30.380 29.700 0.019 0.000 1.036 178 E HN 0.383 nan 8.360 nan 0.000 0.413 179 G N 2.853 111.618 108.800 -0.059 0.000 2.315 179 G HA2 -0.063 3.897 3.960 0.000 0.000 0.296 179 G HA3 -0.063 3.897 3.960 0.000 0.000 0.296 179 G C -2.820 172.042 174.900 -0.065 0.000 1.289 179 G CA -0.737 44.341 45.100 -0.035 0.000 0.996 179 G HN 0.528 nan 8.290 nan 0.000 0.487 180 P HA 0.405 nan 4.420 nan 0.000 0.269 180 P C 0.404 177.653 177.300 -0.086 0.000 1.215 180 P CA -0.141 62.919 63.100 -0.067 0.000 0.780 180 P CB 0.437 32.102 31.700 -0.057 0.000 0.898 181 I N 1.624 122.122 120.570 -0.119 0.000 2.752 181 I HA -0.055 4.115 4.170 0.000 0.000 0.289 181 I C 1.315 177.367 176.117 -0.109 0.000 1.197 181 I CA 0.013 61.222 61.300 -0.152 0.000 1.432 181 I CB -0.153 37.672 38.000 -0.292 0.000 1.359 181 I HN 0.231 nan 8.210 nan 0.000 0.571 182 L N 7.296 128.490 121.223 -0.048 0.000 2.418 182 L HA 0.174 4.514 4.340 0.000 0.000 0.274 182 L C -0.038 176.826 176.870 -0.010 0.000 1.135 182 L CA 0.245 55.057 54.840 -0.048 0.000 0.870 182 L CB 0.228 42.257 42.059 -0.050 0.000 1.154 182 L HN 0.696 nan 8.230 nan 0.000 0.462 183 E N 3.315 123.433 120.200 -0.136 0.000 2.256 183 E HA 0.096 4.446 4.350 0.000 0.000 0.267 183 E C 0.234 176.554 176.600 -0.467 0.000 0.892 183 E CA -0.833 55.414 56.400 -0.254 0.000 0.775 183 E CB 2.309 31.860 29.700 -0.248 0.000 1.207 183 E HN 0.454 nan 8.360 nan 0.000 0.420 184 L N 2.400 123.129 121.223 -0.824 0.000 2.187 184 L HA -0.174 4.166 4.340 0.000 0.000 0.213 184 L C 1.606 178.139 176.870 -0.561 0.000 1.100 184 L CA 1.885 56.107 54.840 -1.031 0.000 0.765 184 L CB -0.316 41.015 42.059 -1.213 0.000 0.904 184 L HN 0.539 nan 8.230 nan 0.000 0.437 185 E N -0.888 119.079 120.200 -0.389 0.000 2.216 185 E HA -0.085 4.265 4.350 0.000 0.000 0.192 185 E C 1.464 177.939 176.600 -0.207 0.000 0.988 185 E CA 0.578 56.827 56.400 -0.252 0.000 0.834 185 E CB -0.590 29.000 29.700 -0.184 0.000 0.772 185 E HN 0.562 nan 8.360 nan 0.000 0.479 186 N N 0.668 119.237 118.700 -0.219 0.000 2.461 186 N HA 0.041 4.781 4.740 0.000 0.000 0.188 186 N C 0.298 175.709 175.510 -0.165 0.000 1.134 186 N CA 0.204 53.154 53.050 -0.167 0.000 0.878 186 N CB 0.356 38.754 38.487 -0.149 0.000 0.972 186 N HN 0.183 nan 8.380 nan 0.000 0.456 187 L N 3.049 124.143 121.223 -0.214 0.000 2.290 187 L HA 0.299 4.639 4.340 0.000 0.000 0.284 187 L C -1.971 174.819 176.870 -0.134 0.000 1.078 187 L CA -1.766 52.966 54.840 -0.181 0.000 0.815 187 L CB 0.916 42.833 42.059 -0.237 0.000 1.162 187 L HN -0.189 nan 8.230 nan 0.000 0.435 188 P HA -0.055 nan 4.420 nan 0.000 0.267 188 P C -0.700 176.573 177.300 -0.046 0.000 1.205 188 P CA -0.232 62.834 63.100 -0.057 0.000 0.765 188 P CB 0.644 32.324 31.700 -0.033 0.000 0.828 189 Q N 2.768 122.543 119.800 -0.042 0.000 2.269 189 Q HA -0.065 4.275 4.340 0.000 0.000 0.300 189 Q C 1.456 177.455 176.000 -0.001 0.000 1.070 189 Q CA 0.351 56.143 55.803 -0.019 0.000 0.957 189 Q CB 0.130 28.856 28.738 -0.019 0.000 1.131 189 Q HN 0.492 nan 8.270 nan 0.000 0.377 190 N N 3.008 121.718 118.700 0.017 0.000 2.254 190 N HA 0.073 4.813 4.740 0.000 0.000 0.190 190 N C 0.853 176.375 175.510 0.020 0.000 1.107 190 N CA 0.521 53.584 53.050 0.023 0.000 0.869 190 N CB 0.855 39.367 38.487 0.041 0.000 0.983 190 N HN 0.784 nan 8.380 nan 0.000 0.487 191 G N 1.007 109.816 108.800 0.015 0.000 2.254 191 G HA2 -0.268 3.693 3.960 0.000 0.000 0.225 191 G HA3 -0.268 3.693 3.960 0.000 0.000 0.225 191 G C 0.202 175.107 174.900 0.008 0.000 1.003 191 G CA -0.158 44.948 45.100 0.009 0.000 0.622 191 G HN 0.424 nan 8.290 nan 0.000 0.507 192 R N 1.505 122.013 120.500 0.013 0.000 2.539 192 R HA 0.600 4.940 4.340 0.000 0.000 0.275 192 R C 0.129 176.423 176.300 -0.011 0.000 1.077 192 R CA 0.098 56.202 56.100 0.007 0.000 1.097 192 R CB 0.426 30.736 30.300 0.017 0.000 1.018 192 R HN 0.378 nan 8.270 nan 0.000 0.483 193 Q N 2.385 122.168 119.800 -0.029 0.000 2.340 193 Q HA 0.451 4.791 4.340 0.000 0.000 0.268 193 Q C -0.981 174.960 176.000 -0.099 0.000 1.031 193 Q CA -0.561 55.199 55.803 -0.073 0.000 0.804 193 Q CB 1.999 30.684 28.738 -0.089 0.000 1.286 193 Q HN 0.509 nan 8.270 nan 0.000 0.448 194 c N 1.388 119.901 118.600 -0.146 0.000 2.802 194 c HA 0.547 5.117 4.570 0.000 0.000 0.307 194 c C -0.579 173.369 174.090 -0.236 0.000 1.222 194 c CA -0.796 55.456 56.329 -0.129 0.000 1.580 194 c CB 0.998 43.457 42.510 -0.084 0.000 2.119 194 c HN 0.795 nan 8.230 nan 0.000 0.479 195 Y N 1.264 121.506 120.300 -0.097 0.000 2.359 195 Y HA 0.393 4.943 4.550 0.000 0.000 0.330 195 Y C 0.938 176.695 175.900 -0.240 0.000 1.143 195 Y CA 0.672 58.674 58.100 -0.164 0.000 1.318 195 Y CB 0.899 39.284 38.460 -0.125 0.000 1.234 195 Y HN 0.633 nan 8.280 nan 0.000 0.522 196 S N 3.748 119.261 115.700 -0.311 0.000 2.519 196 S HA 0.815 5.285 4.470 0.000 0.000 0.309 196 S C -0.811 173.525 174.600 -0.441 0.000 1.100 196 S CA -0.431 57.527 58.200 -0.403 0.000 1.059 196 S CB -0.076 62.787 63.200 -0.561 0.000 1.008 196 S HN 0.918 nan 8.310 nan 0.000 0.478 197 c N 2.686 121.172 118.600 -0.191 0.000 3.306 197 c HA 0.827 5.397 4.570 0.000 0.000 0.335 197 c C -1.661 172.395 174.090 -0.057 0.000 1.382 197 c CA -0.906 55.335 56.329 -0.147 0.000 1.254 197 c CB 0.881 43.290 42.510 -0.168 0.000 1.555 197 c HN 0.965 nan 8.230 nan 0.000 0.463 198 K N 0.914 121.257 120.400 -0.094 0.000 2.535 198 K HA 0.623 4.943 4.320 0.000 0.000 0.251 198 K C -0.181 176.194 176.600 -0.375 0.000 0.942 198 K CA 0.712 56.937 56.287 -0.104 0.000 0.798 198 K CB 1.799 34.382 32.500 0.137 0.000 1.267 198 K HN 2.334 nan 8.250 nan 0.000 0.434 199 G N 2.080 110.352 108.800 -0.880 0.000 2.316 199 G HA2 -0.106 3.854 3.960 0.000 0.000 0.349 199 G HA3 -0.106 3.854 3.960 0.000 0.000 0.349 199 G C -1.468 173.061 174.900 -0.619 0.000 1.274 199 G CA -0.991 43.514 45.100 -0.991 0.000 1.018 199 G HN 0.517 nan 8.290 nan 0.000 0.486 200 Q N -0.399 119.381 119.800 -0.034 0.000 2.417 200 Q HA 0.475 4.815 4.340 0.000 0.000 0.241 200 Q C 1.279 177.260 176.000 -0.032 0.000 1.008 200 Q CA 0.328 56.148 55.803 0.029 0.000 0.901 200 Q CB 1.121 29.940 28.738 0.136 0.000 1.259 200 Q HN 0.573 nan 8.270 nan 0.000 0.489 201 S N 0.012 115.690 115.700 -0.037 0.000 2.603 201 S HA -0.040 4.430 4.470 0.000 0.000 0.229 201 S C 0.538 175.117 174.600 -0.036 0.000 0.972 201 S CA 0.943 59.110 58.200 -0.055 0.000 0.935 201 S CB -0.011 63.162 63.200 -0.044 0.000 0.769 201 S HN 0.690 nan 8.310 nan 0.000 0.536 202 T N -1.181 113.376 114.554 0.004 0.000 3.058 202 T HA 0.231 4.581 4.350 0.000 0.000 0.278 202 T C 0.731 175.472 174.700 0.068 0.000 0.974 202 T CA 0.143 62.255 62.100 0.019 0.000 0.893 202 T CB 0.166 69.046 68.868 0.020 0.000 1.138 202 T HN 0.776 nan 8.240 nan 0.000 0.529 203 H N -0.070 118.964 119.070 -0.060 0.000 2.162 203 H HA 0.508 5.064 4.556 0.000 0.000 0.228 203 H C 2.170 177.466 175.328 -0.054 0.000 0.941 203 H CA 0.771 56.790 56.048 -0.049 0.000 1.213 203 H CB -0.227 29.510 29.762 -0.041 0.000 1.318 203 H HN 0.056 nan 8.280 nan 0.000 0.496 204 G N -0.531 107.705 108.800 -0.939 0.000 2.545 204 G HA2 -0.007 3.953 3.960 0.000 0.000 0.212 204 G HA3 -0.007 3.953 3.960 0.000 0.000 0.212 204 G C 0.916 175.609 174.900 -0.344 0.000 1.144 204 G CA 0.612 45.268 45.100 -0.741 0.000 0.813 204 G HN 0.517 nan 8.290 nan 0.000 0.531 205 c N 2.205 120.639 118.600 -0.278 0.000 2.974 205 c HA 0.399 4.969 4.570 0.000 0.000 0.282 205 c C 1.507 175.507 174.090 -0.149 0.000 1.292 205 c CA -0.678 55.535 56.329 -0.194 0.000 1.710 205 c CB -1.246 41.148 42.510 -0.194 0.000 2.036 205 c HN 0.411 nan 8.230 nan 0.000 0.629 206 S N 0.124 115.747 115.700 -0.128 0.000 2.596 206 S HA 0.106 4.576 4.470 0.000 0.000 0.260 206 S C 0.369 174.904 174.600 -0.107 0.000 1.336 206 S CA -0.143 57.996 58.200 -0.101 0.000 0.993 206 S CB 0.422 63.583 63.200 -0.065 0.000 0.923 206 S HN 0.334 nan 8.310 nan 0.000 0.567 207 S N 2.027 117.657 115.700 -0.116 0.000 3.355 207 S HA 0.187 4.657 4.470 0.000 0.000 0.293 207 S C 0.484 175.052 174.600 -0.052 0.000 1.197 207 S CA 0.003 58.132 58.200 -0.118 0.000 1.117 207 S CB -1.088 62.024 63.200 -0.147 0.000 1.587 207 S HN 0.818 nan 8.310 nan 0.000 0.536 208 E N 1.101 121.289 120.200 -0.019 0.000 1.555 208 E HA -0.003 4.347 4.350 0.000 0.000 0.232 208 E C 0.897 177.537 176.600 0.068 0.000 1.063 208 E CA -0.336 56.075 56.400 0.019 0.000 1.393 208 E CB -0.500 29.201 29.700 0.003 0.000 4.318 208 E HN 0.244 nan 8.360 nan 0.000 0.821 209 E N 1.259 121.489 120.200 0.050 0.000 2.447 209 E HA 0.131 4.481 4.350 0.000 0.000 0.195 209 E C -0.282 176.415 176.600 0.161 0.000 1.028 209 E CA 0.723 57.193 56.400 0.117 0.000 0.876 209 E CB 0.379 30.086 29.700 0.011 0.000 0.885 209 E HN 0.353 nan 8.360 nan 0.000 0.500 210 T N 1.774 116.366 114.554 0.063 0.000 2.794 210 T HA 0.418 4.768 4.350 0.000 0.000 0.296 210 T C -0.020 174.824 174.700 0.240 0.000 0.949 210 T CA -0.327 61.777 62.100 0.007 0.000 1.101 210 T CB -0.026 68.800 68.868 -0.070 0.000 0.905 210 T HN 0.062 nan 8.240 nan 0.000 0.516 211 F N 0.137 120.216 119.950 0.215 0.000 2.685 211 F HA 0.676 5.203 4.527 0.000 0.000 0.315 211 F C -1.289 174.432 175.800 -0.133 0.000 1.126 211 F CA -1.939 56.130 58.000 0.115 0.000 0.950 211 F CB 0.985 40.002 39.000 0.028 0.000 1.360 211 F HN 0.238 nan 8.300 nan 0.000 0.469 212 L N 2.761 123.947 121.223 -0.061 0.000 2.361 212 L HA 0.357 4.697 4.340 0.000 0.000 0.278 212 L C -0.336 176.576 176.870 0.069 0.000 1.113 212 L CA -0.339 54.358 54.840 -0.239 0.000 0.849 212 L CB 0.990 42.880 42.059 -0.282 0.000 1.155 212 L HN 0.611 nan 8.230 nan 0.000 0.452 213 I N 2.854 123.403 120.570 -0.036 0.000 2.707 213 I HA 0.275 4.446 4.170 0.000 0.000 0.309 213 I C -0.337 175.763 176.117 -0.027 0.000 1.001 213 I CA -0.262 61.058 61.300 0.033 0.000 1.129 213 I CB 1.541 39.540 38.000 -0.001 0.000 1.308 213 I HN 0.452 nan 8.210 nan 0.000 0.466 214 D N 5.538 125.947 120.400 0.015 0.000 2.225 214 D HA 0.217 4.857 4.640 0.000 0.000 0.248 214 D C -0.635 175.705 176.300 0.067 0.000 1.096 214 D CA -0.137 53.872 54.000 0.014 0.000 0.863 214 D CB 1.157 41.966 40.800 0.015 0.000 1.156 214 D HN 0.446 nan 8.370 nan 0.000 0.450 215 c N 2.292 120.927 118.600 0.058 0.000 2.539 215 c HA 0.385 4.955 4.570 0.000 0.000 0.392 215 c C 0.904 175.104 174.090 0.184 0.000 1.269 215 c CA -0.548 55.880 56.329 0.164 0.000 2.250 215 c CB -0.077 42.481 42.510 0.080 0.000 2.584 215 c HN 0.448 nan 8.230 nan 0.000 0.589 216 R N 0.720 121.389 120.500 0.281 0.000 2.589 216 R HA 0.635 4.975 4.340 0.000 0.000 0.293 216 R C 0.744 177.073 176.300 0.048 0.000 0.963 216 R CA 1.266 57.367 56.100 0.002 0.000 0.905 216 R CB 1.111 31.220 30.300 -0.319 0.000 1.144 216 R HN 1.185 nan 8.270 nan 0.000 0.459 217 G N 3.905 112.716 108.800 0.019 0.000 2.547 217 G HA2 -0.257 3.703 3.960 0.000 0.000 0.271 217 G HA3 -0.257 3.703 3.960 0.000 0.000 0.271 217 G C -1.636 173.330 174.900 0.111 0.000 1.209 217 G CA -0.068 45.064 45.100 0.054 0.000 0.959 217 G HN 0.590 nan 8.290 nan 0.000 0.563 218 P HA 0.190 nan 4.420 nan 0.000 0.255 218 P C 0.628 178.025 177.300 0.162 0.000 1.301 218 P CA 0.528 63.723 63.100 0.158 0.000 0.817 218 P CB -0.027 31.787 31.700 0.189 0.000 1.259 219 M N 1.221 120.937 119.600 0.193 0.000 3.512 219 M HA 0.144 4.624 4.480 0.000 0.000 0.231 219 M C 0.449 176.829 176.300 0.134 0.000 1.345 219 M CA -0.287 55.128 55.300 0.192 0.000 1.504 219 M CB -0.276 32.502 32.600 0.297 0.000 1.074 219 M HN -0.148 nan 8.290 nan 0.000 0.615 220 N N -0.445 118.314 118.700 0.098 0.000 2.276 220 N HA 0.069 4.809 4.740 0.000 0.000 0.212 220 N C -0.424 175.118 175.510 0.054 0.000 1.127 220 N CA -0.180 52.911 53.050 0.069 0.000 0.834 220 N CB 0.410 38.932 38.487 0.059 0.000 1.014 220 N HN 0.429 nan 8.380 nan 0.000 0.491 221 Q N -0.396 119.441 119.800 0.061 0.000 2.399 221 Q HA 0.456 4.796 4.340 0.000 0.000 0.276 221 Q C -0.945 175.087 176.000 0.054 0.000 1.098 221 Q CA -0.897 54.938 55.803 0.053 0.000 0.827 221 Q CB 2.234 31.006 28.738 0.056 0.000 1.386 221 Q HN 0.142 nan 8.270 nan 0.000 0.443 222 c N 1.871 120.502 118.600 0.050 0.000 2.369 222 c HA 0.567 5.137 4.570 0.000 0.000 0.358 222 c C 0.014 174.149 174.090 0.075 0.000 1.274 222 c CA -0.544 55.818 56.329 0.055 0.000 1.935 222 c CB -0.386 42.158 42.510 0.056 0.000 2.431 222 c HN 0.631 nan 8.230 nan 0.000 0.545 223 L N 4.136 125.423 121.223 0.106 0.000 2.341 223 L HA 0.796 5.136 4.340 0.000 0.000 0.278 223 L C -0.620 176.291 176.870 0.068 0.000 1.005 223 L CA -0.213 54.696 54.840 0.115 0.000 0.818 223 L CB 1.404 43.603 42.059 0.233 0.000 1.259 223 L HN 0.552 nan 8.230 nan 0.000 0.418 224 V N 5.294 125.211 119.914 0.006 0.000 2.409 224 V HA 0.858 4.978 4.120 0.000 0.000 0.291 224 V C -0.390 175.632 176.094 -0.121 0.000 1.020 224 V CA -0.040 62.231 62.300 -0.048 0.000 0.848 224 V CB 1.445 33.247 31.823 -0.036 0.000 0.990 224 V HN 0.878 nan 8.190 nan 0.000 0.430 225 A N 4.561 127.238 122.820 -0.238 0.000 2.303 225 A HA 0.795 5.115 4.320 0.000 0.000 0.320 225 A C -0.084 177.363 177.584 -0.229 0.000 1.192 225 A CA -0.393 51.441 52.037 -0.339 0.000 0.821 225 A CB 1.679 20.187 19.000 -0.820 0.000 1.188 225 A HN 0.937 nan 8.150 nan 0.000 0.492 226 T N 1.052 115.526 114.554 -0.133 0.000 2.885 226 T HA 0.791 5.141 4.350 0.000 0.000 0.285 226 T C 0.280 174.976 174.700 -0.007 0.000 1.019 226 T CA 0.417 62.487 62.100 -0.051 0.000 1.010 226 T CB 1.320 70.171 68.868 -0.028 0.000 1.022 226 T HN 1.624 nan 8.240 nan 0.000 0.466 227 G N 1.488 110.328 108.800 0.067 0.000 2.570 227 G HA2 0.632 4.592 3.960 0.000 0.000 0.310 227 G HA3 0.632 4.592 3.960 0.000 0.000 0.310 227 G C -0.868 174.134 174.900 0.170 0.000 1.266 227 G CA -0.150 45.014 45.100 0.107 0.000 0.825 227 G HN 0.973 nan 8.290 nan 0.000 0.483 228 T N -2.637 112.018 114.554 0.168 0.000 2.916 228 T HA 0.794 5.144 4.350 0.000 0.000 0.292 228 T C -0.959 173.825 174.700 0.141 0.000 1.055 228 T CA -0.722 61.491 62.100 0.188 0.000 1.009 228 T CB 2.343 71.328 68.868 0.195 0.000 1.118 228 T HN 0.610 nan 8.240 nan 0.000 0.497 229 H N -0.122 118.974 119.070 0.043 0.000 2.855 229 H HA 0.529 5.085 4.556 0.000 0.000 0.363 229 H C -0.607 174.728 175.328 0.012 0.000 1.185 229 H CA -0.798 55.244 56.048 -0.011 0.000 1.174 229 H CB 2.235 31.968 29.762 -0.049 0.000 1.857 229 H HN 0.631 nan 8.280 nan 0.000 0.565 230 E N 1.446 121.704 120.200 0.096 0.000 2.235 230 E HA 0.329 4.679 4.350 0.000 0.000 0.265 230 E C -2.099 174.542 176.600 0.069 0.000 0.940 230 E CA -1.803 54.636 56.400 0.064 0.000 0.819 230 E CB 1.415 31.128 29.700 0.023 0.000 1.206 230 E HN 0.409 nan 8.360 nan 0.000 0.409 231 P HA 0.262 nan 4.420 nan 0.000 0.274 231 P C -0.718 176.608 177.300 0.043 0.000 1.256 231 P CA -0.415 62.707 63.100 0.036 0.000 0.795 231 P CB 0.544 32.258 31.700 0.023 0.000 1.038 232 K N -1.079 119.343 120.400 0.037 0.000 1.016 232 K HA -0.224 4.096 4.320 0.000 0.000 0.786 232 K C 0.227 176.860 176.600 0.055 0.000 1.947 232 K CA 0.524 56.834 56.287 0.038 0.000 1.330 232 K CB -1.102 31.416 32.500 0.031 0.000 2.468 232 K HN 0.447 nan 8.250 nan 0.000 0.366 233 N N 1.578 120.309 118.700 0.052 0.000 2.389 233 N HA 0.014 4.754 4.740 0.000 0.000 0.237 233 N C -0.739 174.821 175.510 0.083 0.000 1.148 233 N CA 0.303 53.393 53.050 0.068 0.000 0.854 233 N CB 0.215 38.725 38.487 0.040 0.000 1.115 233 N HN 0.255 nan 8.380 nan 0.000 0.492 234 Q N 0.319 120.173 119.800 0.090 0.000 2.283 234 Q HA -0.012 4.328 4.340 0.000 0.000 0.301 234 Q C -0.124 175.962 176.000 0.144 0.000 1.063 234 Q CA 0.473 56.334 55.803 0.096 0.000 0.952 234 Q CB 0.379 29.168 28.738 0.085 0.000 1.166 234 Q HN 0.400 nan 8.270 nan 0.000 0.381 235 S N 2.826 118.598 115.700 0.120 0.000 2.499 235 S HA 0.381 4.851 4.470 0.000 0.000 0.279 235 S C -0.995 173.719 174.600 0.190 0.000 1.219 235 S CA -0.734 57.551 58.200 0.143 0.000 1.062 235 S CB 0.736 63.983 63.200 0.078 0.000 0.978 235 S HN 0.521 nan 8.310 nan 0.000 0.489 236 Y N 2.031 122.377 120.300 0.077 0.000 2.534 236 Y HA 0.708 5.259 4.550 0.000 0.000 0.329 236 Y C -0.032 175.882 175.900 0.022 0.000 1.154 236 Y CA -1.198 56.938 58.100 0.060 0.000 1.192 236 Y CB 1.901 40.443 38.460 0.137 0.000 1.275 236 Y HN 0.652 nan 8.280 nan 0.000 0.491 237 M N 2.880 122.391 119.600 -0.148 0.000 2.484 237 M HA 0.515 4.996 4.480 0.000 0.000 0.289 237 M C -1.976 174.236 176.300 -0.148 0.000 1.206 237 M CA -0.965 54.261 55.300 -0.124 0.000 0.892 237 M CB 2.417 34.927 32.600 -0.149 0.000 1.712 237 M HN 0.302 nan 8.290 nan 0.000 0.462 238 V N 2.933 122.758 119.914 -0.149 0.000 2.525 238 V HA 0.548 4.669 4.120 0.000 0.000 0.299 238 V C -0.675 175.364 176.094 -0.091 0.000 1.034 238 V CA -0.717 61.506 62.300 -0.128 0.000 0.863 238 V CB 2.020 33.673 31.823 -0.283 0.000 0.999 238 V HN 0.795 nan 8.190 nan 0.000 0.423 239 R N 2.402 122.908 120.500 0.009 0.000 2.445 239 R HA 0.829 5.169 4.340 0.000 0.000 0.308 239 R C 0.161 176.556 176.300 0.157 0.000 0.961 239 R CA -0.256 55.876 56.100 0.053 0.000 0.862 239 R CB 2.241 32.533 30.300 -0.013 0.000 1.144 239 R HN 0.974 nan 8.270 nan 0.000 0.447 240 G N 0.951 109.882 108.800 0.218 0.000 2.490 240 G HA2 0.237 4.197 3.960 0.000 0.000 0.308 240 G HA3 0.237 4.197 3.960 0.000 0.000 0.308 240 G C -1.122 173.750 174.900 -0.046 0.000 1.286 240 G CA -0.577 44.544 45.100 0.035 0.000 0.825 240 G HN 0.614 nan 8.290 nan 0.000 0.479 241 c N 0.102 118.504 118.600 -0.330 0.000 2.534 241 c HA 0.882 5.452 4.570 0.000 0.000 0.385 241 c C 0.887 174.948 174.090 -0.048 0.000 1.264 241 c CA 0.850 57.037 56.329 -0.237 0.000 2.342 241 c CB 0.138 42.362 42.510 -0.475 0.000 2.564 241 c HN 1.373 nan 8.230 nan 0.000 0.603 242 A N 1.319 124.197 122.820 0.097 0.000 2.599 242 A HA 0.634 4.955 4.320 0.000 0.000 0.294 242 A C -0.534 177.142 177.584 0.154 0.000 1.055 242 A CA -0.269 51.892 52.037 0.207 0.000 0.683 242 A CB 0.658 19.838 19.000 0.300 0.000 1.278 242 A HN 0.725 nan 8.150 nan 0.000 0.412 243 T N 0.505 115.148 114.554 0.148 0.000 2.899 243 T HA 0.472 4.822 4.350 0.000 0.000 0.295 243 T C 1.597 176.341 174.700 0.073 0.000 1.033 243 T CA 0.592 62.748 62.100 0.094 0.000 1.084 243 T CB 0.903 69.801 68.868 0.049 0.000 0.979 243 T HN 1.518 nan 8.240 nan 0.000 0.532 244 A N 2.319 125.170 122.820 0.052 0.000 1.930 244 A HA -0.026 4.294 4.320 0.000 0.000 0.217 244 A C 2.490 180.086 177.584 0.019 0.000 1.175 244 A CA 1.922 53.981 52.037 0.037 0.000 0.627 244 A CB -1.054 17.962 19.000 0.027 0.000 0.815 244 A HN 0.968 nan 8.150 nan 0.000 0.443 245 S N -0.489 115.227 115.700 0.027 0.000 2.440 245 S HA -0.215 4.255 4.470 0.000 0.000 0.240 245 S C 1.830 176.442 174.600 0.019 0.000 1.014 245 S CA 1.605 59.834 58.200 0.049 0.000 0.980 245 S CB -0.583 62.694 63.200 0.129 0.000 0.775 245 S HN 0.376 nan 8.310 nan 0.000 0.499 246 M N 0.934 120.542 119.600 0.013 0.000 2.195 246 M HA -0.069 4.411 4.480 0.000 0.000 0.260 246 M C 1.972 178.280 176.300 0.014 0.000 1.066 246 M CA 0.894 56.203 55.300 0.015 0.000 1.089 246 M CB -1.743 30.918 32.600 0.102 0.000 1.377 246 M HN 0.505 nan 8.290 nan 0.000 0.411 247 c N -0.363 118.238 118.600 0.001 0.000 2.696 247 c HA 0.054 4.624 4.570 0.000 0.000 0.264 247 c C 2.335 176.377 174.090 -0.081 0.000 1.288 247 c CA 0.098 56.414 56.329 -0.022 0.000 1.717 247 c CB -0.453 42.050 42.510 -0.011 0.000 1.893 247 c HN 0.515 nan 8.230 nan 0.000 0.577 248 Q N -0.524 119.188 119.800 -0.146 0.000 2.378 248 Q HA 0.177 4.518 4.340 0.000 0.000 0.229 248 Q C -0.050 175.667 176.000 -0.473 0.000 0.882 248 Q CA 0.789 56.403 55.803 -0.315 0.000 0.936 248 Q CB 0.294 28.790 28.738 -0.403 0.000 1.092 248 Q HN 0.691 nan 8.270 nan 0.000 0.535 249 H N -0.404 118.606 119.070 -0.101 0.000 2.708 249 H HA 0.404 4.960 4.556 0.000 0.000 0.320 249 H C 0.616 175.842 175.328 -0.170 0.000 0.991 249 H CA -0.025 55.952 56.048 -0.119 0.000 1.243 249 H CB 1.775 31.416 29.762 -0.201 0.000 1.446 249 H HN 0.048 nan 8.280 nan 0.000 0.502 250 A N 3.539 126.370 122.820 0.018 0.000 1.929 250 A HA -0.301 4.019 4.320 0.000 0.000 0.221 250 A C 2.119 179.682 177.584 -0.035 0.000 1.211 250 A CA 2.252 54.279 52.037 -0.015 0.000 0.657 250 A CB -0.974 18.019 19.000 -0.012 0.000 0.827 250 A HN 0.918 nan 8.150 nan 0.000 0.462 251 H N -1.546 117.511 119.070 -0.022 0.000 2.456 251 H HA -0.059 4.497 4.556 0.000 0.000 0.296 251 H C 1.695 176.958 175.328 -0.109 0.000 1.079 251 H CA 1.526 57.533 56.048 -0.069 0.000 1.322 251 H CB -0.489 29.222 29.762 -0.085 0.000 1.388 251 H HN 0.337 nan 8.280 nan 0.000 0.538 252 L N 1.482 122.306 121.223 -0.665 0.000 2.109 252 L HA 0.077 4.417 4.340 0.000 0.000 0.207 252 L C 2.998 179.657 176.870 -0.353 0.000 1.086 252 L CA 1.665 56.209 54.840 -0.494 0.000 0.760 252 L CB -1.318 40.477 42.059 -0.441 0.000 0.910 252 L HN 0.512 nan 8.230 nan 0.000 0.437 253 G N -1.234 107.443 108.800 -0.206 0.000 2.509 253 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 253 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 253 G C 1.185 176.024 174.900 -0.101 0.000 1.124 253 G CA 0.413 45.476 45.100 -0.061 0.000 0.776 253 G HN 0.314 nan 8.290 nan 0.000 0.547 254 D N 1.032 121.335 120.400 -0.163 0.000 2.264 254 D HA -0.002 4.638 4.640 0.000 0.000 0.208 254 D C 2.725 178.870 176.300 -0.257 0.000 0.966 254 D CA 0.832 54.746 54.000 -0.143 0.000 0.864 254 D CB -0.219 40.524 40.800 -0.096 0.000 0.933 254 D HN 0.288 nan 8.370 nan 0.000 0.499 255 A N 0.754 123.287 122.820 -0.479 0.000 1.940 255 A HA -0.214 4.106 4.320 0.000 0.000 0.221 255 A C 0.939 178.069 177.584 -0.757 0.000 1.190 255 A CA 0.960 52.508 52.037 -0.815 0.000 0.647 255 A CB -0.931 17.288 19.000 -1.301 0.000 0.821 255 A HN 0.180 nan 8.150 nan 0.000 0.457 256 F N 0.543 120.298 119.950 -0.324 0.000 2.471 256 F HA 0.215 4.742 4.527 0.000 0.000 0.353 256 F C 1.233 176.985 175.800 -0.079 0.000 1.113 256 F CA 0.195 58.092 58.000 -0.171 0.000 1.262 256 F CB 0.821 39.727 39.000 -0.156 0.000 1.146 256 F HN 0.065 nan 8.300 nan 0.000 0.578 257 S N 4.103 119.935 115.700 0.220 0.000 3.324 257 S HA 0.377 4.847 4.470 0.000 0.000 0.229 257 S C -0.287 174.263 174.600 -0.082 0.000 1.417 257 S CA -0.556 57.695 58.200 0.086 0.000 1.211 257 S CB -1.121 62.179 63.200 0.166 0.000 1.157 257 S HN 0.598 nan 8.310 nan 0.000 0.491 258 M N -0.778 118.781 119.600 -0.068 0.000 2.622 258 M HA 0.535 5.015 4.480 0.000 0.000 0.276 258 M C -1.288 174.941 176.300 -0.118 0.000 1.265 258 M CA -0.902 54.293 55.300 -0.175 0.000 0.850 258 M CB 1.281 33.878 32.600 -0.006 0.000 1.720 258 M HN -0.054 nan 8.290 nan 0.000 0.465 259 N N -1.138 117.477 118.700 -0.141 0.000 2.478 259 N HA 0.452 5.192 4.740 0.000 0.000 0.275 259 N C -1.328 174.141 175.510 -0.069 0.000 1.221 259 N CA -0.831 52.115 53.050 -0.173 0.000 0.979 259 N CB 0.395 38.717 38.487 -0.275 0.000 1.202 259 N HN 0.817 nan 8.380 nan 0.000 0.564 260 H N -0.451 118.612 119.070 -0.012 0.000 2.514 260 H HA -0.169 4.387 4.556 0.000 0.000 0.318 260 H C -0.893 174.431 175.328 -0.006 0.000 0.994 260 H CA -0.043 56.003 56.048 -0.005 0.000 1.056 260 H CB -1.070 28.693 29.762 0.003 0.000 1.621 260 H HN 0.356 nan 8.280 nan 0.000 0.360 261 I N 1.505 122.115 120.570 0.066 0.000 2.396 261 I HA 0.162 4.332 4.170 0.000 0.000 0.292 261 I C 0.061 176.187 176.117 0.015 0.000 0.999 261 I CA -0.060 61.259 61.300 0.032 0.000 1.310 261 I CB 0.790 38.807 38.000 0.029 0.000 1.404 261 I HN 0.405 nan 8.210 nan 0.000 0.496 262 D N 6.626 127.020 120.400 -0.010 0.000 2.696 262 D HA 0.398 5.038 4.640 0.000 0.000 0.251 262 D C -1.332 174.937 176.300 -0.052 0.000 1.188 262 D CA -0.199 53.788 54.000 -0.022 0.000 0.876 262 D CB 1.949 42.741 40.800 -0.014 0.000 1.334 262 D HN 0.252 nan 8.370 nan 0.000 0.540 263 V N 1.077 120.965 119.914 -0.043 0.000 2.604 263 V HA 0.890 5.010 4.120 0.000 0.000 0.305 263 V C -0.763 175.314 176.094 -0.029 0.000 1.043 263 V CA -0.427 61.842 62.300 -0.053 0.000 0.888 263 V CB 1.866 33.676 31.823 -0.022 0.000 0.995 263 V HN 0.449 nan 8.190 nan 0.000 0.429 264 S N 3.459 119.144 115.700 -0.025 0.000 2.538 264 S HA 0.730 5.200 4.470 0.000 0.000 0.288 264 S C -0.650 173.957 174.600 0.011 0.000 1.108 264 S CA -0.516 57.679 58.200 -0.009 0.000 0.971 264 S CB 1.487 64.679 63.200 -0.013 0.000 1.041 264 S HN 1.064 nan 8.310 nan 0.000 0.483 265 c N 2.307 120.916 118.600 0.015 0.000 2.493 265 c HA 0.909 5.479 4.570 0.000 0.000 0.326 265 c C 0.600 174.704 174.090 0.023 0.000 1.200 265 c CA -0.836 55.511 56.329 0.030 0.000 1.739 265 c CB 0.011 42.541 42.510 0.033 0.000 2.300 265 c HN 1.118 nan 8.230 nan 0.000 0.500 266 c N 0.231 118.850 118.600 0.031 0.000 3.213 266 c HA 0.827 5.397 4.570 0.000 0.000 0.319 266 c C 1.097 175.206 174.090 0.031 0.000 1.386 266 c CA -0.157 56.189 56.329 0.027 0.000 1.494 266 c CB 0.900 43.427 42.510 0.029 0.000 1.905 266 c HN 0.883 nan 8.230 nan 0.000 0.456 267 T N -0.373 114.197 114.554 0.028 0.000 2.980 267 T HA 0.175 4.525 4.350 0.000 0.000 0.239 267 T C 0.600 175.317 174.700 0.029 0.000 1.011 267 T CA 0.976 63.092 62.100 0.026 0.000 1.171 267 T CB -0.345 68.536 68.868 0.021 0.000 0.873 267 T HN 0.791 nan 8.240 nan 0.000 0.431 268 K N 1.693 122.110 120.400 0.029 0.000 2.098 268 K HA 0.505 4.825 4.320 0.000 0.000 0.261 268 K C -0.393 176.229 176.600 0.037 0.000 0.987 268 K CA -0.299 56.006 56.287 0.030 0.000 0.916 268 K CB 1.141 33.657 32.500 0.027 0.000 1.039 268 K HN 0.186 nan 8.250 nan 0.000 0.455 269 S N 1.420 117.138 115.700 0.031 0.000 2.573 269 S HA 0.214 4.684 4.470 0.000 0.000 0.297 269 S C 0.915 175.550 174.600 0.058 0.000 1.280 269 S CA 0.978 59.194 58.200 0.028 0.000 1.061 269 S CB 0.123 63.329 63.200 0.009 0.000 0.812 269 S HN 0.907 nan 8.310 nan 0.000 0.500 270 G N 0.990 109.837 108.800 0.078 0.000 2.159 270 G HA2 -0.312 3.648 3.960 0.000 0.000 0.256 270 G HA3 -0.312 3.648 3.960 0.000 0.000 0.256 270 G C 0.559 175.626 174.900 0.278 0.000 0.977 270 G CA 0.047 45.276 45.100 0.215 0.000 0.652 270 G HN 1.298 nan 8.290 nan 0.000 0.531 271 c N 0.093 118.787 118.600 0.156 0.000 2.340 271 c HA 0.507 5.077 4.570 0.000 0.000 0.375 271 c C 0.617 174.765 174.090 0.097 0.000 1.306 271 c CA -1.018 55.376 56.329 0.108 0.000 1.622 271 c CB -1.682 40.867 42.510 0.065 0.000 1.719 271 c HN 0.331 nan 8.230 nan 0.000 0.592 272 N N 0.710 119.492 118.700 0.138 0.000 2.990 272 N HA 0.147 4.887 4.740 0.000 0.000 0.288 272 N C -0.271 175.124 175.510 -0.192 0.000 1.624 272 N CA -0.127 52.944 53.050 0.036 0.000 0.961 272 N CB -0.287 38.260 38.487 0.100 0.000 1.259 272 N HN 0.721 nan 8.380 nan 0.000 0.489 273 H N 1.861 120.797 119.070 -0.224 0.000 2.929 273 H HA 0.049 4.605 4.556 0.000 0.000 0.358 273 H C -0.944 174.223 175.328 -0.269 0.000 1.111 273 H CA -0.379 55.490 56.048 -0.298 0.000 1.409 273 H CB 0.941 30.609 29.762 -0.157 0.000 1.373 273 H HN 0.161 nan 8.280 nan 0.000 0.610 274 P HA -0.193 nan 4.420 nan 0.000 0.219 274 P C -0.216 176.971 177.300 -0.188 0.000 1.145 274 P CA 1.639 64.459 63.100 -0.467 0.000 0.813 274 P CB 0.319 31.686 31.700 -0.555 0.000 0.771 275 D N 0.000 120.434 120.400 0.056 0.000 6.856 275 D HA 0.000 4.640 4.640 0.000 0.000 0.175 275 D CA 0.000 54.081 54.000 0.136 0.000 0.868 275 D CB 0.000 40.886 40.800 0.144 0.000 0.688 275 D HN 0.000 nan 8.370 nan 0.000 0.683