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 2qbe_1_G DATA FIRST_RESID 1 DATA SEQUENCE SRVAKAPVVV PAGVDVKING QVITIKGKNG ELTRTLNDAV EVKHADNTLT DATA SEQUENCE FGPRDGYADG WAQAGTARAL LNSMVIGVTE GFTKKLQLVG VGYRAAVKGN DATA SEQUENCE VINLSLGFSH PVDHQLPAGI TAECPTQTEI VLKGADKQVI GQVAADLRAY DATA SEQUENCE RRPEPYKGKG VRYADEVVRT KEAKKK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.483 174.600 -0.196 0.000 1.055 1 S CA 0.000 57.910 58.200 -0.483 0.000 1.107 1 S CB 0.000 62.731 63.200 -0.782 0.000 0.593 2 R N 1.313 121.717 120.500 -0.159 0.000 4.000 2 R HA -0.227 4.113 4.340 -0.000 0.000 0.362 2 R C 0.780 177.066 176.300 -0.023 0.000 1.183 2 R CA 1.908 57.961 56.100 -0.079 0.000 1.011 2 R CB -2.428 27.821 30.300 -0.085 0.000 1.501 2 R HN 1.307 nan 8.270 nan 0.000 0.553 3 V N -7.096 112.824 119.914 0.010 0.000 3.163 3 V HA 0.325 4.445 4.120 -0.000 0.000 0.217 3 V C 1.289 177.450 176.094 0.111 0.000 1.540 3 V CA 0.535 62.862 62.300 0.045 0.000 1.205 3 V CB -0.053 31.783 31.823 0.022 0.000 1.110 3 V HN 0.085 nan 8.190 nan 0.000 0.482 4 A N 0.729 123.650 122.820 0.167 0.000 2.239 4 A HA 0.140 4.460 4.320 -0.000 0.000 0.209 4 A C 1.784 179.573 177.584 0.342 0.000 1.171 4 A CA 1.055 53.280 52.037 0.313 0.000 0.768 4 A CB -0.367 18.899 19.000 0.443 0.000 0.790 4 A HN 0.472 nan 8.150 nan 0.000 0.478 5 K N 0.123 120.648 120.400 0.209 0.000 2.361 5 K HA 0.275 4.595 4.320 -0.000 0.000 0.194 5 K C 0.822 177.503 176.600 0.135 0.000 1.032 5 K CA 0.630 57.011 56.287 0.157 0.000 1.048 5 K CB -0.667 31.879 32.500 0.076 0.000 0.842 5 K HN 0.371 nan 8.250 nan 0.000 0.526 6 A N 3.379 126.293 122.820 0.157 0.000 2.567 6 A HA 0.089 4.409 4.320 -0.000 0.000 0.240 6 A C -1.446 176.223 177.584 0.141 0.000 1.053 6 A CA -0.663 51.456 52.037 0.138 0.000 0.755 6 A CB 0.001 19.090 19.000 0.147 0.000 0.978 6 A HN -0.019 nan 8.150 nan 0.000 0.507 7 P HA -0.039 nan 4.420 nan 0.000 0.213 7 P C 1.146 178.494 177.300 0.080 0.000 1.170 7 P CA 1.955 65.094 63.100 0.064 0.000 0.898 7 P CB 0.010 31.738 31.700 0.046 0.000 0.787 8 V N -5.006 114.967 119.914 0.099 0.000 0.568 8 V HA -0.296 3.824 4.120 -0.000 0.000 0.092 8 V C 0.516 176.658 176.094 0.079 0.000 1.963 8 V CA 1.162 63.531 62.300 0.115 0.000 3.453 8 V CB -2.310 29.615 31.823 0.170 0.000 0.745 8 V HN -0.005 nan 8.190 nan 0.000 0.773 9 V N -0.902 119.053 119.914 0.067 0.000 3.605 9 V HA -0.187 3.933 4.120 -0.000 0.000 0.515 9 V C -0.191 175.944 176.094 0.069 0.000 0.682 9 V CA 0.747 63.080 62.300 0.055 0.000 2.069 9 V CB -0.584 31.261 31.823 0.036 0.000 2.488 9 V HN 1.122 nan 8.190 nan 0.000 0.512 10 V N 7.539 127.503 119.914 0.083 0.000 2.304 10 V HA 0.267 4.387 4.120 -0.000 0.000 0.269 10 V C -0.781 175.347 176.094 0.057 0.000 1.036 10 V CA -0.896 61.459 62.300 0.093 0.000 0.840 10 V CB 1.044 32.981 31.823 0.189 0.000 1.036 10 V HN 0.944 nan 8.190 nan 0.000 0.466 11 P HA 0.004 nan 4.420 nan 0.000 0.271 11 P C -0.286 177.025 177.300 0.018 0.000 1.382 11 P CA 0.233 63.344 63.100 0.019 0.000 0.790 11 P CB 0.366 32.071 31.700 0.008 0.000 1.380 12 A N -0.939 121.886 122.820 0.008 0.000 2.258 12 A HA 0.560 4.880 4.320 -0.000 0.000 0.316 12 A C 0.394 177.981 177.584 0.005 0.000 1.279 12 A CA 0.047 52.088 52.037 0.007 0.000 0.876 12 A CB -0.413 18.588 19.000 0.001 0.000 1.170 12 A HN 0.760 nan 8.150 nan 0.000 0.520 13 G N 1.213 110.018 108.800 0.010 0.000 2.452 13 G HA2 0.047 4.007 3.960 -0.000 0.000 0.275 13 G HA3 0.047 4.007 3.960 -0.000 0.000 0.275 13 G C -0.397 174.507 174.900 0.006 0.000 1.131 13 G CA 0.010 45.114 45.100 0.006 0.000 1.031 13 G HN 1.574 nan 8.290 nan 0.000 0.511 14 V N 0.851 120.773 119.914 0.015 0.000 2.419 14 V HA 0.345 4.465 4.120 -0.000 0.000 0.287 14 V C 1.159 177.256 176.094 0.006 0.000 1.017 14 V CA 0.019 62.325 62.300 0.011 0.000 0.844 14 V CB 1.439 33.274 31.823 0.020 0.000 1.011 14 V HN 0.562 nan 8.190 nan 0.000 0.429 15 D N 4.367 124.762 120.400 -0.008 0.000 2.242 15 D HA -0.202 4.438 4.640 -0.000 0.000 0.193 15 D C 0.638 176.901 176.300 -0.062 0.000 1.005 15 D CA 2.502 56.490 54.000 -0.019 0.000 0.856 15 D CB 0.066 40.854 40.800 -0.020 0.000 1.001 15 D HN 0.630 nan 8.370 nan 0.000 0.452 16 V N -0.801 119.054 119.914 -0.098 0.000 4.660 16 V HA -0.232 3.888 4.120 -0.000 0.000 0.398 16 V C -0.288 175.690 176.094 -0.194 0.000 0.675 16 V CA 0.921 63.094 62.300 -0.211 0.000 1.614 16 V CB -1.689 29.842 31.823 -0.486 0.000 1.958 16 V HN 0.605 nan 8.190 nan 0.000 0.477 17 K N 5.314 125.651 120.400 -0.105 0.000 2.483 17 K HA 0.748 5.068 4.320 -0.000 0.000 0.256 17 K C -0.742 175.830 176.600 -0.046 0.000 0.961 17 K CA -0.629 55.620 56.287 -0.064 0.000 0.873 17 K CB 1.652 34.133 32.500 -0.033 0.000 1.107 17 K HN 0.674 nan 8.250 nan 0.000 0.432 18 I N 3.139 123.685 120.570 -0.040 0.000 2.437 18 I HA 0.440 4.610 4.170 -0.000 0.000 0.298 18 I C -1.079 175.035 176.117 -0.004 0.000 0.984 18 I CA -0.720 60.570 61.300 -0.016 0.000 1.214 18 I CB 1.218 39.213 38.000 -0.009 0.000 1.365 18 I HN 0.763 nan 8.210 nan 0.000 0.469 19 N N 5.335 124.035 118.700 0.000 0.000 2.679 19 N HA 0.413 5.153 4.740 -0.000 0.000 0.302 19 N C 0.298 175.810 175.510 0.004 0.000 1.941 19 N CA 0.432 53.483 53.050 0.002 0.000 0.875 19 N CB 1.510 39.997 38.487 0.000 0.000 1.278 19 N HN 0.953 nan 8.380 nan 0.000 0.490 20 G N 0.442 109.245 108.800 0.006 0.000 3.329 20 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.220 20 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.220 20 G C 0.814 175.718 174.900 0.006 0.000 1.358 20 G CA 0.372 45.475 45.100 0.006 0.000 0.856 20 G HN 0.372 nan 8.290 nan 0.000 0.551 21 Q N -0.894 118.908 119.800 0.004 0.000 2.063 21 Q HA 0.296 4.636 4.340 -0.000 0.000 0.234 21 Q C 0.626 176.627 176.000 0.003 0.000 0.748 21 Q CA 0.746 56.550 55.803 0.001 0.000 0.915 21 Q CB 1.354 30.085 28.738 -0.012 0.000 1.188 21 Q HN 0.631 nan 8.270 nan 0.000 0.456 22 V N 3.484 123.399 119.914 0.001 0.000 2.356 22 V HA 0.306 4.426 4.120 -0.000 0.000 0.258 22 V C 0.344 176.439 176.094 0.002 0.000 1.065 22 V CA 0.049 62.349 62.300 -0.000 0.000 0.935 22 V CB -0.100 31.722 31.823 -0.002 0.000 1.061 22 V HN 0.070 nan 8.190 nan 0.000 0.484 23 I N 4.754 125.327 120.570 0.005 0.000 2.460 23 I HA 0.655 4.825 4.170 -0.000 0.000 0.298 23 I C 0.453 176.569 176.117 -0.002 0.000 0.989 23 I CA -0.215 61.087 61.300 0.004 0.000 1.173 23 I CB 2.190 40.206 38.000 0.026 0.000 1.338 23 I HN 0.669 nan 8.210 nan 0.000 0.456 24 T N 3.022 117.568 114.554 -0.013 0.000 2.906 24 T HA 0.811 5.161 4.350 -0.000 0.000 0.295 24 T C -0.806 173.882 174.700 -0.020 0.000 1.061 24 T CA -0.672 61.422 62.100 -0.011 0.000 1.000 24 T CB 2.019 70.880 68.868 -0.011 0.000 1.103 24 T HN 0.284 nan 8.240 nan 0.000 0.486 25 I N 2.107 122.672 120.570 -0.009 0.000 2.529 25 I HA 0.454 4.624 4.170 -0.000 0.000 0.284 25 I C -0.384 175.731 176.117 -0.004 0.000 1.088 25 I CA -0.607 60.687 61.300 -0.011 0.000 1.062 25 I CB 2.100 40.101 38.000 0.002 0.000 1.218 25 I HN 0.700 nan 8.210 nan 0.000 0.442 26 K N 4.878 125.272 120.400 -0.009 0.000 2.166 26 K HA 0.979 5.299 4.320 -0.000 0.000 0.245 26 K C -0.441 176.156 176.600 -0.006 0.000 0.967 26 K CA -0.388 55.896 56.287 -0.005 0.000 0.863 26 K CB 2.131 34.629 32.500 -0.005 0.000 1.107 26 K HN 0.763 nan 8.250 nan 0.000 0.436 27 G N 1.609 110.405 108.800 -0.006 0.000 2.328 27 G HA2 0.114 4.074 3.960 -0.000 0.000 0.295 27 G HA3 0.114 4.074 3.960 -0.000 0.000 0.295 27 G C -1.521 173.372 174.900 -0.013 0.000 1.413 27 G CA -0.909 44.185 45.100 -0.010 0.000 0.817 27 G HN 0.677 nan 8.290 nan 0.000 0.546 28 K N 0.419 120.810 120.400 -0.016 0.000 2.527 28 K HA 0.066 4.386 4.320 -0.000 0.000 0.278 28 K C 0.889 177.475 176.600 -0.022 0.000 0.981 28 K CA 0.950 57.226 56.287 -0.018 0.000 1.009 28 K CB 0.985 33.472 32.500 -0.020 0.000 0.895 28 K HN 1.282 nan 8.250 nan 0.000 0.493 29 N N 1.503 120.193 118.700 -0.018 0.000 3.644 29 N HA -0.234 4.506 4.740 -0.000 0.000 0.220 29 N C 0.317 175.821 175.510 -0.010 0.000 0.167 29 N CA 2.494 55.534 53.050 -0.017 0.000 3.334 29 N CB -1.815 36.654 38.487 -0.029 0.000 1.186 29 N HN 0.936 nan 8.380 nan 0.000 0.301 30 G N 0.599 109.389 108.800 -0.015 0.000 2.624 30 G HA2 0.184 4.144 3.960 -0.000 0.000 0.292 30 G HA3 0.184 4.144 3.960 -0.000 0.000 0.292 30 G C -0.394 174.507 174.900 0.003 0.000 0.777 30 G CA 0.185 45.284 45.100 -0.001 0.000 1.883 30 G HN 0.547 nan 8.290 nan 0.000 0.505 31 E N 1.818 122.021 120.200 0.006 0.000 1.896 31 E HA 0.249 4.599 4.350 -0.000 0.000 0.276 31 E C 1.124 177.728 176.600 0.007 0.000 1.171 31 E CA 0.005 56.407 56.400 0.004 0.000 1.118 31 E CB -0.673 29.030 29.700 0.004 0.000 1.077 31 E HN 0.555 nan 8.360 nan 0.000 0.452 32 L N 0.902 122.128 121.223 0.005 0.000 0.592 32 L HA -0.289 4.051 4.340 -0.000 0.000 0.356 32 L C -0.860 176.017 176.870 0.012 0.000 0.995 32 L CA 1.153 55.996 54.840 0.006 0.000 1.223 32 L CB -0.145 41.915 42.059 0.003 0.000 0.013 32 L HN 0.637 nan 8.230 nan 0.000 0.094 33 T N 0.537 115.098 114.554 0.012 0.000 3.933 33 T HA 0.547 4.897 4.350 -0.000 0.000 0.357 33 T C -1.040 173.667 174.700 0.010 0.000 1.077 33 T CA -1.289 60.821 62.100 0.016 0.000 1.082 33 T CB 1.612 70.499 68.868 0.031 0.000 1.158 33 T HN 0.700 nan 8.240 nan 0.000 0.472 34 R N 1.442 121.946 120.500 0.006 0.000 2.828 34 R HA 0.940 5.280 4.340 -0.000 0.000 0.264 34 R C -0.829 175.471 176.300 -0.000 0.000 1.022 34 R CA -0.922 55.179 56.100 0.002 0.000 1.021 34 R CB 0.828 31.128 30.300 -0.000 0.000 1.163 34 R HN 0.692 nan 8.270 nan 0.000 0.494 35 T N 1.315 115.868 114.554 -0.003 0.000 3.097 35 T HA 0.306 4.656 4.350 -0.000 0.000 0.332 35 T C -0.629 174.064 174.700 -0.012 0.000 1.269 35 T CA -0.769 61.325 62.100 -0.010 0.000 1.076 35 T CB 1.587 70.447 68.868 -0.015 0.000 1.209 35 T HN 0.148 nan 8.240 nan 0.000 0.474 36 L N 3.075 124.288 121.223 -0.017 0.000 2.421 36 L HA 0.629 4.969 4.340 -0.000 0.000 0.263 36 L C 0.308 177.159 176.870 -0.031 0.000 1.122 36 L CA -0.193 54.635 54.840 -0.020 0.000 0.804 36 L CB 0.946 42.994 42.059 -0.019 0.000 1.150 36 L HN 0.747 nan 8.230 nan 0.000 0.457 37 N N -0.236 118.443 118.700 -0.035 0.000 3.439 37 N HA 0.584 5.324 4.740 -0.000 0.000 0.343 37 N C -0.718 174.747 175.510 -0.074 0.000 1.597 37 N CA -0.590 52.427 53.050 -0.054 0.000 0.733 37 N CB 0.988 39.448 38.487 -0.045 0.000 1.973 37 N HN 0.588 nan 8.380 nan 0.000 0.646 38 D N -1.099 119.232 120.400 -0.114 0.000 3.766 38 D HA 0.261 4.901 4.640 -0.000 0.000 0.154 38 D C -0.614 175.512 176.300 -0.290 0.000 1.496 38 D CA -0.335 53.554 54.000 -0.185 0.000 1.389 38 D CB -0.604 40.076 40.800 -0.199 0.000 1.737 38 D HN 0.470 nan 8.370 nan 0.000 0.404 39 A N 0.577 123.099 122.820 -0.496 0.000 3.051 39 A HA 0.531 4.851 4.320 -0.000 0.000 0.275 39 A C -0.374 177.046 177.584 -0.272 0.000 1.900 39 A CA -0.043 51.611 52.037 -0.637 0.000 1.496 39 A CB -1.147 17.255 19.000 -0.997 0.000 1.013 39 A HN 0.278 nan 8.150 nan 0.000 0.611 40 V N 1.498 121.314 119.914 -0.162 0.000 2.777 40 V HA 0.235 4.355 4.120 -0.000 0.000 0.306 40 V C -0.366 175.730 176.094 0.003 0.000 1.112 40 V CA -0.734 61.535 62.300 -0.052 0.000 0.917 40 V CB 2.177 33.991 31.823 -0.015 0.000 1.018 40 V HN 0.737 nan 8.190 nan 0.000 0.426 41 E N 2.654 122.873 120.200 0.032 0.000 2.206 41 E HA 0.285 4.635 4.350 -0.000 0.000 0.244 41 E C -0.360 176.276 176.600 0.060 0.000 1.055 41 E CA -0.216 56.199 56.400 0.025 0.000 0.970 41 E CB 1.948 31.635 29.700 -0.022 0.000 1.256 41 E HN 0.471 nan 8.360 nan 0.000 0.456 42 V N 2.462 122.446 119.914 0.116 0.000 2.811 42 V HA 0.187 4.307 4.120 -0.000 0.000 0.302 42 V C -0.488 175.552 176.094 -0.090 0.000 1.063 42 V CA 0.264 62.595 62.300 0.052 0.000 1.088 42 V CB 0.718 32.691 31.823 0.250 0.000 0.982 42 V HN 0.462 nan 8.190 nan 0.000 0.485 43 K N 4.061 124.321 120.400 -0.235 0.000 2.523 43 K HA 0.346 4.666 4.320 -0.000 0.000 0.257 43 K C -0.462 176.097 176.600 -0.069 0.000 0.932 43 K CA -0.767 55.449 56.287 -0.118 0.000 0.812 43 K CB 2.018 34.450 32.500 -0.113 0.000 1.326 43 K HN 0.855 nan 8.250 nan 0.000 0.433 44 H N 1.544 120.550 119.070 -0.107 0.000 2.332 44 H HA 0.292 4.848 4.556 -0.000 0.000 0.316 44 H C 1.096 176.384 175.328 -0.067 0.000 1.069 44 H CA 2.341 58.340 56.048 -0.081 0.000 1.484 44 H CB 0.400 30.136 29.762 -0.044 0.000 1.496 44 H HN 0.845 nan 8.280 nan 0.000 0.623 45 A N 0.222 122.969 122.820 -0.122 0.000 3.102 45 A HA -0.368 3.952 4.320 -0.000 0.000 0.332 45 A C 1.754 179.141 177.584 -0.329 0.000 1.862 45 A CA 2.680 54.610 52.037 -0.177 0.000 0.967 45 A CB -2.227 16.699 19.000 -0.124 0.000 1.442 45 A HN 0.688 nan 8.150 nan 0.000 0.640 46 D N -0.513 119.668 120.400 -0.364 0.000 2.999 46 D HA 0.182 4.822 4.640 -0.000 0.000 0.273 46 D C 1.147 177.142 176.300 -0.509 0.000 1.485 46 D CA 1.485 55.281 54.000 -0.341 0.000 1.101 46 D CB -0.676 40.023 40.800 -0.169 0.000 1.109 46 D HN 0.827 nan 8.370 nan 0.000 0.368 47 N N -0.352 118.177 118.700 -0.285 0.000 2.268 47 N HA -0.025 4.714 4.740 -0.000 0.000 0.256 47 N C -0.019 175.533 175.510 0.070 0.000 1.090 47 N CA 0.573 53.593 53.050 -0.051 0.000 0.806 47 N CB -0.155 38.336 38.487 0.007 0.000 1.644 47 N HN 0.194 nan 8.380 nan 0.000 0.544 48 T N 0.670 115.222 114.554 -0.003 0.000 2.908 48 T HA 0.211 4.561 4.350 -0.000 0.000 0.301 48 T C 0.108 174.808 174.700 0.001 0.000 1.019 48 T CA -0.379 61.728 62.100 0.011 0.000 1.152 48 T CB 0.421 69.279 68.868 -0.018 0.000 0.966 48 T HN 0.073 nan 8.240 nan 0.000 0.540 49 L N 4.203 125.415 121.223 -0.018 0.000 2.289 49 L HA 0.523 4.863 4.340 -0.000 0.000 0.285 49 L C 1.007 177.562 176.870 -0.526 0.000 1.049 49 L CA -0.036 54.680 54.840 -0.206 0.000 0.804 49 L CB 1.192 43.214 42.059 -0.061 0.000 1.195 49 L HN 1.150 nan 8.230 nan 0.000 0.428 50 T N 0.604 114.697 114.554 -0.769 0.000 2.912 50 T HA 0.809 5.159 4.350 -0.000 0.000 0.288 50 T C -0.728 173.332 174.700 -1.067 0.000 1.030 50 T CA -0.471 61.220 62.100 -0.682 0.000 1.020 50 T CB 1.614 70.325 68.868 -0.262 0.000 1.056 50 T HN 0.163 nan 8.240 nan 0.000 0.480 51 F N -0.070 119.914 119.950 0.057 0.000 2.619 51 F HA 0.808 5.335 4.527 -0.000 0.000 0.308 51 F C 0.467 176.286 175.800 0.033 0.000 1.097 51 F CA -0.735 57.286 58.000 0.037 0.000 0.953 51 F CB 2.476 41.504 39.000 0.046 0.000 1.287 51 F HN 1.111 nan 8.300 nan 0.000 0.446 52 G N 0.757 109.622 108.800 0.108 0.000 2.660 52 G HA2 0.670 4.630 3.960 -0.000 0.000 0.290 52 G HA3 0.670 4.630 3.960 -0.000 0.000 0.290 52 G C -3.503 171.238 174.900 -0.266 0.000 1.432 52 G CA -1.906 43.108 45.100 -0.144 0.000 0.807 52 G HN 0.226 nan 8.290 nan 0.000 0.485 53 P HA 0.178 nan 4.420 nan 0.000 0.271 53 P C -0.183 176.985 177.300 -0.221 0.000 1.233 53 P CA -0.402 62.437 63.100 -0.434 0.000 0.764 53 P CB 0.526 31.776 31.700 -0.750 0.000 0.825 54 R N 4.582 125.028 120.500 -0.090 0.000 2.446 54 R HA -0.012 4.328 4.340 -0.000 0.000 0.325 54 R C -0.333 176.018 176.300 0.086 0.000 0.997 54 R CA 0.315 56.427 56.100 0.020 0.000 1.010 54 R CB -0.664 29.677 30.300 0.068 0.000 0.946 54 R HN 0.516 nan 8.270 nan 0.000 0.422 55 D N 3.862 124.268 120.400 0.010 0.000 3.630 55 D HA -0.124 4.516 4.640 -0.000 0.000 0.263 55 D C 0.926 177.229 176.300 0.006 0.000 1.483 55 D CA 1.559 55.556 54.000 -0.006 0.000 1.036 55 D CB 0.242 41.034 40.800 -0.014 0.000 1.204 55 D HN 0.873 nan 8.370 nan 0.000 0.644 56 G N 2.222 111.016 108.800 -0.010 0.000 4.241 56 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.193 56 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.193 56 G C -0.379 174.443 174.900 -0.130 0.000 1.789 56 G CA -0.806 44.228 45.100 -0.109 0.000 1.025 56 G HN 0.359 nan 8.290 nan 0.000 0.346 57 Y N 2.557 122.830 120.300 -0.044 0.000 2.650 57 Y HA 0.460 5.010 4.550 -0.000 0.000 0.342 57 Y C 1.751 177.631 175.900 -0.034 0.000 1.110 57 Y CA 0.384 58.464 58.100 -0.034 0.000 1.438 57 Y CB 1.093 39.532 38.460 -0.035 0.000 1.181 57 Y HN 0.429 nan 8.280 nan 0.000 0.526 58 A N 2.429 125.303 122.820 0.089 0.000 2.067 58 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 58 A C 1.693 179.337 177.584 0.100 0.000 1.158 58 A CA 1.308 53.389 52.037 0.073 0.000 0.661 58 A CB -0.369 18.661 19.000 0.050 0.000 0.801 58 A HN 0.831 nan 8.150 nan 0.000 0.452 59 D N 0.000 120.471 120.400 0.118 0.000 2.324 59 D HA 0.123 4.763 4.640 -0.000 0.000 0.235 59 D C 0.951 177.308 176.300 0.096 0.000 1.095 59 D CA 0.586 54.649 54.000 0.104 0.000 0.871 59 D CB -0.667 40.190 40.800 0.094 0.000 0.906 59 D HN 0.262 nan 8.370 nan 0.000 0.522 60 G N -0.585 108.265 108.800 0.082 0.000 2.479 60 G HA2 0.128 4.088 3.960 -0.000 0.000 0.275 60 G HA3 0.128 4.088 3.960 -0.000 0.000 0.275 60 G C 0.264 175.247 174.900 0.138 0.000 1.421 60 G CA 0.092 45.199 45.100 0.012 0.000 1.059 60 G HN 0.373 nan 8.290 nan 0.000 0.535 61 W N -2.297 119.023 121.300 0.033 0.000 1.561 61 W HA -0.373 4.287 4.660 -0.000 0.000 0.290 61 W C 2.584 179.109 176.519 0.010 0.000 1.829 61 W CA 1.957 59.319 57.345 0.029 0.000 2.214 61 W CB -1.422 28.056 29.460 0.029 0.000 0.970 61 W HN 0.701 nan 8.180 nan 0.000 0.448 62 A N -1.107 121.893 122.820 0.300 0.000 1.902 62 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 62 A C 1.529 179.163 177.584 0.083 0.000 1.181 62 A CA 2.314 54.438 52.037 0.145 0.000 0.623 62 A CB -0.870 18.192 19.000 0.102 0.000 0.818 62 A HN 0.488 nan 8.150 nan 0.000 0.443 63 Q N -0.356 119.485 119.800 0.069 0.000 2.364 63 Q HA 0.087 4.427 4.340 -0.000 0.000 0.207 63 Q C 1.684 177.672 176.000 -0.019 0.000 0.970 63 Q CA 1.606 57.413 55.803 0.007 0.000 0.888 63 Q CB -0.428 28.301 28.738 -0.016 0.000 0.951 63 Q HN 0.584 nan 8.270 nan 0.000 0.469 64 A N -1.259 121.576 122.820 0.024 0.000 1.920 64 A HA 0.293 4.613 4.320 -0.000 0.000 0.209 64 A C 2.193 179.761 177.584 -0.026 0.000 1.229 64 A CA 0.678 52.718 52.037 0.006 0.000 0.671 64 A CB -0.968 18.077 19.000 0.075 0.000 0.886 64 A HN 0.441 nan 8.150 nan 0.000 0.461 65 G N -0.606 108.238 108.800 0.073 0.000 2.469 65 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.220 65 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.220 65 G C 1.674 176.536 174.900 -0.064 0.000 1.136 65 G CA 2.008 47.130 45.100 0.036 0.000 0.759 65 G HN 0.497 nan 8.290 nan 0.000 0.562 66 T N 0.779 115.298 114.554 -0.058 0.000 2.788 66 T HA 0.044 4.394 4.350 -0.000 0.000 0.268 66 T C 2.634 177.245 174.700 -0.148 0.000 1.044 66 T CA 2.062 64.113 62.100 -0.081 0.000 1.139 66 T CB -0.419 68.416 68.868 -0.056 0.000 0.867 66 T HN 0.343 nan 8.240 nan 0.000 0.454 67 A N 1.798 124.492 122.820 -0.211 0.000 2.015 67 A HA 0.035 4.355 4.320 -0.000 0.000 0.219 67 A C 2.369 179.618 177.584 -0.559 0.000 1.163 67 A CA 1.122 52.969 52.037 -0.317 0.000 0.646 67 A CB -0.608 18.208 19.000 -0.307 0.000 0.806 67 A HN 0.366 nan 8.150 nan 0.000 0.448 68 R N 0.360 120.465 120.500 -0.658 0.000 2.126 68 R HA -0.140 4.200 4.340 -0.000 0.000 0.224 68 R C 2.318 178.444 176.300 -0.290 0.000 1.128 68 R CA 2.063 57.723 56.100 -0.733 0.000 0.895 68 R CB -1.261 28.874 30.300 -0.275 0.000 0.817 68 R HN 0.410 nan 8.270 nan 0.000 0.435 69 A N 1.734 124.470 122.820 -0.140 0.000 2.024 69 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 69 A C 2.294 179.842 177.584 -0.059 0.000 1.164 69 A CA 1.121 53.126 52.037 -0.054 0.000 0.643 69 A CB -0.573 18.407 19.000 -0.034 0.000 0.806 69 A HN 0.392 nan 8.150 nan 0.000 0.451 70 L N -0.747 120.408 121.223 -0.114 0.000 2.131 70 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 70 L C 2.219 179.054 176.870 -0.058 0.000 1.092 70 L CA 1.501 56.287 54.840 -0.091 0.000 0.759 70 L CB -0.547 41.440 42.059 -0.121 0.000 0.903 70 L HN 0.349 nan 8.230 nan 0.000 0.435 71 L N -0.105 121.072 121.223 -0.076 0.000 2.121 71 L HA -0.133 4.207 4.340 -0.000 0.000 0.200 71 L C 2.351 179.254 176.870 0.057 0.000 1.077 71 L CA 1.459 56.303 54.840 0.005 0.000 0.766 71 L CB -1.374 40.720 42.059 0.059 0.000 0.931 71 L HN 0.430 nan 8.230 nan 0.000 0.452 72 N N 0.579 119.321 118.700 0.071 0.000 2.247 72 N HA -0.242 4.498 4.740 -0.000 0.000 0.189 72 N C 1.620 177.192 175.510 0.102 0.000 1.009 72 N CA 2.012 55.116 53.050 0.090 0.000 0.872 72 N CB -0.178 38.364 38.487 0.092 0.000 0.980 72 N HN 0.418 nan 8.380 nan 0.000 0.436 73 S N 1.372 117.138 115.700 0.110 0.000 2.353 73 S HA -0.196 4.274 4.470 -0.000 0.000 0.222 73 S C 2.261 177.038 174.600 0.294 0.000 1.035 73 S CA 1.761 60.088 58.200 0.212 0.000 1.025 73 S CB -0.674 62.587 63.200 0.102 0.000 0.902 73 S HN 0.349 nan 8.310 nan 0.000 0.440 74 M N 1.513 121.216 119.600 0.172 0.000 2.108 74 M HA -0.055 4.425 4.480 -0.000 0.000 0.261 74 M C 2.289 178.645 176.300 0.093 0.000 1.066 74 M CA 1.259 56.649 55.300 0.151 0.000 1.107 74 M CB -1.006 31.642 32.600 0.080 0.000 1.356 74 M HN 0.194 nan 8.290 nan 0.000 0.406 75 V N 0.662 120.616 119.914 0.066 0.000 2.392 75 V HA -0.239 3.881 4.120 -0.000 0.000 0.249 75 V C 2.299 178.371 176.094 -0.038 0.000 1.059 75 V CA 1.353 63.666 62.300 0.022 0.000 1.051 75 V CB -0.801 31.046 31.823 0.038 0.000 0.658 75 V HN 0.438 nan 8.190 nan 0.000 0.455 76 I N 0.926 121.463 120.570 -0.054 0.000 2.676 76 I HA -0.029 4.141 4.170 -0.000 0.000 0.259 76 I C 2.428 178.194 176.117 -0.585 0.000 1.194 76 I CA 1.596 62.742 61.300 -0.256 0.000 1.473 76 I CB -1.891 35.986 38.000 -0.205 0.000 1.096 76 I HN 0.360 nan 8.210 nan 0.000 0.443 77 G N 1.446 110.004 108.800 -0.402 0.000 2.408 77 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.213 77 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.213 77 G C 1.501 176.311 174.900 -0.150 0.000 1.177 77 G CA 0.812 45.713 45.100 -0.332 0.000 0.802 77 G HN 0.341 nan 8.290 nan 0.000 0.533 78 V N -0.493 119.381 119.914 -0.067 0.000 3.546 78 V HA 0.190 4.310 4.120 -0.000 0.000 0.272 78 V C 1.174 177.228 176.094 -0.066 0.000 1.228 78 V CA 1.445 63.719 62.300 -0.043 0.000 1.184 78 V CB -1.171 30.643 31.823 -0.015 0.000 0.886 78 V HN 0.248 nan 8.190 nan 0.000 0.508 79 T N -1.238 113.247 114.554 -0.116 0.000 2.310 79 T HA 0.194 4.544 4.350 -0.000 0.000 0.157 79 T C 1.120 175.736 174.700 -0.140 0.000 0.772 79 T CA 0.062 62.098 62.100 -0.107 0.000 0.860 79 T CB 0.109 68.919 68.868 -0.097 0.000 2.770 79 T HN 0.190 nan 8.240 nan 0.000 0.373 80 E N 1.351 121.448 120.200 -0.172 0.000 2.333 80 E HA 0.057 4.407 4.350 -0.000 0.000 0.200 80 E C 1.295 177.760 176.600 -0.226 0.000 1.010 80 E CA 1.237 57.533 56.400 -0.173 0.000 0.841 80 E CB -0.655 28.943 29.700 -0.171 0.000 0.757 80 E HN 0.732 nan 8.360 nan 0.000 0.508 81 G N 0.211 108.804 108.800 -0.345 0.000 2.542 81 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.235 81 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.235 81 G C -0.538 173.999 174.900 -0.604 0.000 1.286 81 G CA -0.153 44.741 45.100 -0.344 0.000 0.904 81 G HN 0.140 nan 8.290 nan 0.000 0.577 82 F N 0.448 120.393 119.950 -0.009 0.000 2.601 82 F HA 0.652 5.179 4.527 -0.000 0.000 0.309 82 F C 1.107 176.900 175.800 -0.012 0.000 1.089 82 F CA 0.141 58.134 58.000 -0.012 0.000 0.940 82 F CB 1.908 40.898 39.000 -0.016 0.000 1.273 82 F HN 0.979 nan 8.300 nan 0.000 0.450 83 T N -0.801 113.894 114.554 0.235 0.000 2.715 83 T HA 0.467 4.817 4.350 -0.000 0.000 0.320 83 T C 0.315 175.066 174.700 0.084 0.000 1.046 83 T CA 0.205 62.375 62.100 0.117 0.000 0.983 83 T CB 1.280 70.201 68.868 0.088 0.000 1.183 83 T HN 0.803 nan 8.240 nan 0.000 0.522 84 K N -1.342 119.092 120.400 0.055 0.000 3.172 84 K HA 0.030 4.350 4.320 -0.000 0.000 0.237 84 K C -0.667 175.969 176.600 0.060 0.000 2.324 84 K CA -0.037 56.277 56.287 0.045 0.000 1.521 84 K CB -0.817 31.709 32.500 0.042 0.000 2.603 84 K HN 0.818 nan 8.250 nan 0.000 0.537 85 K N 3.154 123.588 120.400 0.057 0.000 4.901 85 K HA -0.197 4.123 4.320 -0.000 0.000 0.477 85 K C -0.832 175.824 176.600 0.094 0.000 1.116 85 K CA 0.797 57.122 56.287 0.064 0.000 1.104 85 K CB -1.374 31.160 32.500 0.057 0.000 1.914 85 K HN 0.455 nan 8.250 nan 0.000 0.297 86 L N 2.570 123.843 121.223 0.082 0.000 2.436 86 L HA 0.297 4.637 4.340 -0.000 0.000 0.268 86 L C -0.222 176.681 176.870 0.055 0.000 0.974 86 L CA -0.629 54.267 54.840 0.093 0.000 0.826 86 L CB 1.854 43.979 42.059 0.110 0.000 1.291 86 L HN 0.747 nan 8.230 nan 0.000 0.406 87 Q N 4.211 124.038 119.800 0.044 0.000 2.387 87 Q HA 0.631 4.971 4.340 -0.000 0.000 0.273 87 Q C -1.473 174.546 176.000 0.033 0.000 1.089 87 Q CA -1.079 54.745 55.803 0.034 0.000 0.824 87 Q CB 2.964 31.718 28.738 0.027 0.000 1.367 87 Q HN 0.528 nan 8.270 nan 0.000 0.443 88 L N -0.959 120.296 121.223 0.053 0.000 2.343 88 L HA 0.704 5.044 4.340 -0.000 0.000 0.278 88 L C -0.749 176.172 176.870 0.085 0.000 0.996 88 L CA -0.952 53.947 54.840 0.099 0.000 0.831 88 L CB 1.681 43.832 42.059 0.155 0.000 1.232 88 L HN 0.320 nan 8.230 nan 0.000 0.413 89 V N 2.842 122.780 119.914 0.040 0.000 2.567 89 V HA 0.992 5.112 4.120 -0.000 0.000 0.289 89 V C 0.838 176.742 176.094 -0.317 0.000 1.049 89 V CA 0.443 62.696 62.300 -0.079 0.000 0.969 89 V CB 0.755 32.540 31.823 -0.064 0.000 0.995 89 V HN 1.228 nan 8.190 nan 0.000 0.471 90 G N 2.157 110.628 108.800 -0.549 0.000 2.350 90 G HA2 0.384 4.344 3.960 -0.000 0.000 0.305 90 G HA3 0.384 4.344 3.960 -0.000 0.000 0.305 90 G C -0.416 174.022 174.900 -0.770 0.000 1.479 90 G CA -0.112 44.265 45.100 -1.205 0.000 0.949 90 G HN 1.005 nan 8.290 nan 0.000 0.651 91 V N -0.473 119.104 119.914 -0.562 0.000 2.231 91 V HA 0.471 4.591 4.120 -0.000 0.000 0.170 91 V C 2.250 178.339 176.094 -0.008 0.000 0.905 91 V CA 1.600 63.795 62.300 -0.175 0.000 1.206 91 V CB -1.041 30.745 31.823 -0.061 0.000 0.736 91 V HN 2.125 nan 8.190 nan 0.000 0.453 92 G N -1.074 107.803 108.800 0.129 0.000 3.180 92 G HA2 0.158 4.118 3.960 -0.000 0.000 0.246 92 G HA3 0.158 4.118 3.960 -0.000 0.000 0.246 92 G C 0.269 175.371 174.900 0.338 0.000 0.939 92 G CA 0.044 45.254 45.100 0.182 0.000 1.920 92 G HN 0.688 nan 8.290 nan 0.000 0.612 93 Y N 0.557 120.870 120.300 0.022 0.000 2.612 93 Y HA 0.235 4.785 4.550 -0.000 0.000 0.230 93 Y C 1.447 177.360 175.900 0.022 0.000 0.993 93 Y CA -0.062 58.056 58.100 0.030 0.000 1.082 93 Y CB 0.146 38.623 38.460 0.028 0.000 1.037 93 Y HN 0.501 nan 8.280 nan 0.000 0.471 94 R N 0.683 121.318 120.500 0.226 0.000 1.113 94 R HA -0.146 4.194 4.340 -0.000 0.000 0.421 94 R C -1.685 174.655 176.300 0.066 0.000 1.359 94 R CA 0.126 56.291 56.100 0.110 0.000 1.299 94 R CB -1.594 28.752 30.300 0.076 0.000 3.643 94 R HN 0.505 nan 8.270 nan 0.000 0.496 95 A N 2.536 125.380 122.820 0.040 0.000 2.269 95 A HA 0.897 5.217 4.320 -0.000 0.000 0.319 95 A C 0.832 178.416 177.584 -0.000 0.000 1.110 95 A CA -0.101 51.940 52.037 0.007 0.000 0.847 95 A CB 1.340 20.340 19.000 -0.001 0.000 1.161 95 A HN 1.543 nan 8.150 nan 0.000 0.497 96 A N -0.873 121.937 122.820 -0.017 0.000 2.068 96 A HA 0.537 4.857 4.320 -0.000 0.000 0.206 96 A C 0.397 177.969 177.584 -0.020 0.000 1.822 96 A CA 0.892 52.920 52.037 -0.015 0.000 0.899 96 A CB -0.449 18.541 19.000 -0.018 0.000 1.251 96 A HN 1.873 nan 8.150 nan 0.000 0.599 97 V N 1.053 120.947 119.914 -0.032 0.000 4.700 97 V HA -0.147 3.973 4.120 -0.000 0.000 0.388 97 V C -0.887 175.190 176.094 -0.027 0.000 0.654 97 V CA 1.130 63.408 62.300 -0.036 0.000 1.587 97 V CB -2.171 29.634 31.823 -0.031 0.000 1.932 97 V HN 0.655 nan 8.190 nan 0.000 0.480 98 K N 3.125 123.508 120.400 -0.028 0.000 2.358 98 K HA 0.705 5.025 4.320 -0.000 0.000 0.260 98 K C 0.830 177.417 176.600 -0.021 0.000 0.956 98 K CA -0.038 56.237 56.287 -0.021 0.000 0.834 98 K CB 1.960 34.450 32.500 -0.017 0.000 1.102 98 K HN 1.275 nan 8.250 nan 0.000 0.431 99 G N 2.981 111.770 108.800 -0.018 0.000 2.552 99 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.265 99 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.265 99 G C 0.265 175.152 174.900 -0.023 0.000 1.234 99 G CA 0.228 45.318 45.100 -0.017 0.000 0.944 99 G HN 0.831 nan 8.290 nan 0.000 0.568 100 N N 0.476 119.163 118.700 -0.022 0.000 2.370 100 N HA 0.169 4.909 4.740 -0.000 0.000 0.198 100 N C 0.721 176.207 175.510 -0.040 0.000 1.156 100 N CA 1.209 54.243 53.050 -0.028 0.000 0.839 100 N CB 0.198 38.674 38.487 -0.020 0.000 0.989 100 N HN 1.584 nan 8.380 nan 0.000 0.468 101 V N -2.351 117.539 119.914 -0.040 0.000 2.735 101 V HA 0.577 4.697 4.120 -0.000 0.000 0.310 101 V C -0.158 175.898 176.094 -0.064 0.000 1.061 101 V CA -1.167 61.103 62.300 -0.051 0.000 0.913 101 V CB 1.904 33.712 31.823 -0.025 0.000 1.005 101 V HN -0.080 nan 8.190 nan 0.000 0.428 102 I N 4.568 125.081 120.570 -0.096 0.000 2.287 102 I HA 0.271 4.441 4.170 -0.000 0.000 0.290 102 I C 0.462 176.529 176.117 -0.084 0.000 1.069 102 I CA -0.060 61.179 61.300 -0.100 0.000 1.237 102 I CB 0.535 38.442 38.000 -0.154 0.000 1.418 102 I HN 0.778 nan 8.210 nan 0.000 0.481 103 N N 8.420 127.082 118.700 -0.063 0.000 2.405 103 N HA 0.238 4.978 4.740 -0.000 0.000 0.260 103 N C -1.008 174.459 175.510 -0.072 0.000 1.152 103 N CA 0.144 53.158 53.050 -0.059 0.000 0.948 103 N CB 0.714 39.177 38.487 -0.039 0.000 1.111 103 N HN 0.514 nan 8.380 nan 0.000 0.485 104 L N 1.731 122.894 121.223 -0.101 0.000 2.313 104 L HA 0.486 4.826 4.340 -0.000 0.000 0.268 104 L C -0.032 176.790 176.870 -0.080 0.000 1.010 104 L CA -0.650 54.126 54.840 -0.107 0.000 0.814 104 L CB 1.775 43.718 42.059 -0.194 0.000 1.304 104 L HN 0.438 nan 8.230 nan 0.000 0.441 105 S N 2.441 118.105 115.700 -0.060 0.000 2.599 105 S HA 0.602 5.072 4.470 -0.000 0.000 0.269 105 S C -1.360 173.175 174.600 -0.107 0.000 1.135 105 S CA -0.584 57.589 58.200 -0.045 0.000 1.027 105 S CB 1.143 64.335 63.200 -0.013 0.000 1.129 105 S HN 0.452 nan 8.310 nan 0.000 0.458 106 L N 0.116 121.233 121.223 -0.177 0.000 2.639 106 L HA 0.855 5.195 4.340 -0.000 0.000 0.264 106 L C 0.708 177.323 176.870 -0.425 0.000 0.948 106 L CA -0.487 53.940 54.840 -0.689 0.000 0.912 106 L CB 0.731 42.133 42.059 -1.095 0.000 1.294 106 L HN 0.749 nan 8.230 nan 0.000 0.412 107 G N 1.938 110.547 108.800 -0.318 0.000 5.186 107 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.291 107 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.291 107 G C 0.252 175.101 174.900 -0.085 0.000 1.394 107 G CA 0.785 45.787 45.100 -0.164 0.000 1.121 107 G HN 0.628 nan 8.290 nan 0.000 0.802 108 F N 2.723 122.671 119.950 -0.004 0.000 2.500 108 F HA 0.213 4.740 4.527 -0.000 0.000 0.409 108 F C 1.807 177.698 175.800 0.151 0.000 0.982 108 F CA 0.924 58.997 58.000 0.122 0.000 1.163 108 F CB 0.392 39.499 39.000 0.178 0.000 0.942 108 F HN 0.415 nan 8.300 nan 0.000 0.535 109 S N 3.927 119.829 115.700 0.336 0.000 2.994 109 S HA 0.181 4.651 4.470 -0.000 0.000 0.247 109 S C -0.376 174.407 174.600 0.305 0.000 1.323 109 S CA -0.273 58.062 58.200 0.225 0.000 1.246 109 S CB -0.946 62.326 63.200 0.119 0.000 0.994 109 S HN 0.785 nan 8.310 nan 0.000 0.484 110 H N -2.275 116.855 119.070 0.100 0.000 2.987 110 H HA 0.494 5.050 4.556 -0.000 0.000 0.316 110 H C -3.664 171.692 175.328 0.045 0.000 1.380 110 H CA -1.772 54.312 56.048 0.061 0.000 1.160 110 H CB -0.495 29.297 29.762 0.051 0.000 1.865 110 H HN 0.027 nan 8.280 nan 0.000 0.521 111 P HA 0.088 nan 4.420 nan 0.000 0.265 111 P C 0.532 177.616 177.300 -0.359 0.000 1.193 111 P CA -0.049 62.942 63.100 -0.182 0.000 0.765 111 P CB 1.008 32.673 31.700 -0.059 0.000 0.823 112 V N 1.616 121.384 119.914 -0.243 0.000 3.608 112 V HA 0.081 4.201 4.120 -0.000 0.000 0.203 112 V C -0.491 175.554 176.094 -0.082 0.000 1.154 112 V CA 0.278 62.460 62.300 -0.197 0.000 1.386 112 V CB -0.845 30.886 31.823 -0.153 0.000 1.486 112 V HN 0.601 nan 8.190 nan 0.000 0.491 113 D N 1.022 121.379 120.400 -0.073 0.000 4.353 113 D HA -0.211 4.429 4.640 -0.000 0.000 0.242 113 D C -0.316 176.003 176.300 0.031 0.000 1.063 113 D CA 0.676 54.656 54.000 -0.033 0.000 1.224 113 D CB -1.443 39.343 40.800 -0.022 0.000 0.831 113 D HN 0.874 nan 8.370 nan 0.000 0.405 114 H N 2.068 121.054 119.070 -0.140 0.000 2.705 114 H HA 0.169 4.725 4.556 -0.000 0.000 0.291 114 H C 0.552 175.842 175.328 -0.064 0.000 1.085 114 H CA -0.931 55.054 56.048 -0.105 0.000 1.357 114 H CB 0.803 30.397 29.762 -0.281 0.000 1.419 114 H HN 0.162 nan 8.280 nan 0.000 0.462 115 Q N 5.446 125.379 119.800 0.222 0.000 2.293 115 Q HA 0.111 4.451 4.340 -0.000 0.000 0.263 115 Q C -0.724 175.267 176.000 -0.016 0.000 1.002 115 Q CA -0.558 55.281 55.803 0.059 0.000 0.910 115 Q CB 1.152 29.930 28.738 0.067 0.000 1.185 115 Q HN 0.479 nan 8.270 nan 0.000 0.401 116 L N 4.888 126.027 121.223 -0.140 0.000 2.464 116 L HA 0.208 4.548 4.340 -0.000 0.000 0.264 116 L C -1.177 175.664 176.870 -0.049 0.000 1.199 116 L CA -1.065 53.679 54.840 -0.160 0.000 0.818 116 L CB -0.623 41.343 42.059 -0.154 0.000 1.102 116 L HN 0.459 nan 8.230 nan 0.000 0.473 117 P HA -0.113 nan 4.420 nan 0.000 0.202 117 P C 0.326 177.623 177.300 -0.005 0.000 1.171 117 P CA 1.897 64.997 63.100 -0.000 0.000 0.925 117 P CB 0.258 31.960 31.700 0.003 0.000 0.760 118 A N -3.750 119.065 122.820 -0.007 0.000 1.595 118 A HA 0.257 4.577 4.320 -0.000 0.000 0.199 118 A C 1.623 179.205 177.584 -0.002 0.000 1.987 118 A CA 0.413 52.447 52.037 -0.005 0.000 1.632 118 A CB -1.128 17.872 19.000 0.000 0.000 1.535 118 A HN 0.251 nan 8.150 nan 0.000 0.299 119 G N 0.542 109.343 108.800 0.003 0.000 3.374 119 G HA2 0.451 4.411 3.960 -0.000 0.000 0.252 119 G HA3 0.451 4.411 3.960 -0.000 0.000 0.252 119 G C 0.138 175.046 174.900 0.014 0.000 1.326 119 G CA 0.949 46.055 45.100 0.010 0.000 1.133 119 G HN 1.039 nan 8.290 nan 0.000 0.528 120 I N -1.075 119.497 120.570 0.003 0.000 2.763 120 I HA 0.450 4.620 4.170 -0.000 0.000 0.292 120 I C -1.846 174.262 176.117 -0.016 0.000 1.610 120 I CA -0.279 61.023 61.300 0.003 0.000 1.002 120 I CB 1.745 39.748 38.000 0.004 0.000 1.416 120 I HN -0.058 nan 8.210 nan 0.000 0.479 121 T N 4.912 119.457 114.554 -0.014 0.000 2.932 121 T HA 0.819 5.169 4.350 -0.000 0.000 0.318 121 T C -0.384 174.301 174.700 -0.025 0.000 1.265 121 T CA -0.124 61.960 62.100 -0.028 0.000 1.036 121 T CB 1.809 70.665 68.868 -0.021 0.000 1.209 121 T HN 0.909 nan 8.240 nan 0.000 0.484 122 A N 1.316 124.114 122.820 -0.038 0.000 2.624 122 A HA 0.983 5.303 4.320 -0.000 0.000 0.267 122 A C -0.395 177.175 177.584 -0.023 0.000 1.282 122 A CA -0.485 51.534 52.037 -0.029 0.000 0.934 122 A CB 1.192 20.166 19.000 -0.044 0.000 1.510 122 A HN 0.853 nan 8.150 nan 0.000 0.477 123 E N -2.206 117.984 120.200 -0.017 0.000 2.409 123 E HA 0.369 4.719 4.350 -0.000 0.000 0.280 123 E C -2.151 174.444 176.600 -0.008 0.000 1.079 123 E CA -0.606 55.786 56.400 -0.013 0.000 0.840 123 E CB 1.712 31.408 29.700 -0.007 0.000 1.309 123 E HN 0.588 nan 8.360 nan 0.000 0.447 124 C N 3.848 123.144 119.300 -0.006 0.000 2.248 124 C HA 0.342 4.802 4.460 -0.000 0.000 0.320 124 C C -1.516 173.476 174.990 0.003 0.000 1.065 124 C CA -1.276 57.741 59.018 -0.001 0.000 1.558 124 C CB -0.178 27.560 27.740 -0.002 0.000 1.787 124 C HN 0.567 nan 8.230 nan 0.000 0.426 125 P HA -0.049 nan 4.420 nan 0.000 0.217 125 P C 0.316 177.620 177.300 0.007 0.000 1.148 125 P CA 1.570 64.674 63.100 0.007 0.000 0.828 125 P CB 0.233 31.938 31.700 0.009 0.000 0.783 126 T N -2.332 112.228 114.554 0.009 0.000 2.883 126 T HA 0.145 4.495 4.350 -0.000 0.000 0.301 126 T C 0.391 175.099 174.700 0.013 0.000 1.158 126 T CA -0.605 61.501 62.100 0.011 0.000 1.007 126 T CB 1.745 70.620 68.868 0.012 0.000 1.186 126 T HN -0.133 nan 8.240 nan 0.000 0.499 127 Q N 0.891 120.700 119.800 0.014 0.000 2.376 127 Q HA -0.102 4.238 4.340 -0.000 0.000 0.211 127 Q C 0.560 176.577 176.000 0.028 0.000 0.986 127 Q CA 1.210 57.024 55.803 0.019 0.000 0.886 127 Q CB -0.039 28.711 28.738 0.020 0.000 0.927 127 Q HN 0.777 nan 8.270 nan 0.000 0.457 128 T N -2.417 112.154 114.554 0.028 0.000 3.514 128 T HA 0.516 4.866 4.350 -0.000 0.000 0.259 128 T C -0.801 173.918 174.700 0.032 0.000 1.466 128 T CA -0.669 61.454 62.100 0.039 0.000 1.562 128 T CB 0.749 69.639 68.868 0.037 0.000 0.924 128 T HN 0.180 nan 8.240 nan 0.000 0.678 129 E N 1.466 121.682 120.200 0.027 0.000 2.431 129 E HA 0.495 4.845 4.350 -0.000 0.000 0.287 129 E C -1.944 174.666 176.600 0.017 0.000 1.032 129 E CA -0.793 55.621 56.400 0.024 0.000 0.839 129 E CB 1.764 31.476 29.700 0.020 0.000 1.218 129 E HN 0.511 nan 8.360 nan 0.000 0.424 130 I N 3.514 124.095 120.570 0.019 0.000 2.534 130 I HA 0.341 4.511 4.170 -0.000 0.000 0.288 130 I C -0.819 175.309 176.117 0.019 0.000 1.077 130 I CA -1.049 60.257 61.300 0.009 0.000 1.051 130 I CB 2.080 40.079 38.000 -0.002 0.000 1.234 130 I HN 0.342 nan 8.210 nan 0.000 0.425 131 V N 5.327 125.248 119.914 0.012 0.000 2.340 131 V HA 0.455 4.575 4.120 -0.000 0.000 0.277 131 V C -0.322 175.778 176.094 0.010 0.000 1.017 131 V CA -0.766 61.545 62.300 0.019 0.000 0.820 131 V CB 0.920 32.755 31.823 0.020 0.000 1.028 131 V HN 0.592 nan 8.190 nan 0.000 0.436 132 L N 1.290 122.519 121.223 0.010 0.000 2.302 132 L HA 0.614 4.954 4.340 -0.000 0.000 0.285 132 L C 0.258 177.139 176.870 0.019 0.000 1.090 132 L CA -0.381 54.459 54.840 -0.000 0.000 0.866 132 L CB -0.101 41.948 42.059 -0.017 0.000 1.244 132 L HN 0.442 nan 8.230 nan 0.000 0.435 133 K N 3.188 123.600 120.400 0.021 0.000 2.339 133 K HA 0.636 4.956 4.320 -0.000 0.000 0.286 133 K C 0.343 176.971 176.600 0.046 0.000 1.050 133 K CA -0.080 56.231 56.287 0.039 0.000 0.956 133 K CB 1.373 33.887 32.500 0.024 0.000 0.990 133 K HN 0.874 nan 8.250 nan 0.000 0.475 134 G N 0.427 109.280 108.800 0.089 0.000 2.659 134 G HA2 0.476 4.436 3.960 -0.000 0.000 0.296 134 G HA3 0.476 4.436 3.960 -0.000 0.000 0.296 134 G C 0.051 175.063 174.900 0.187 0.000 1.369 134 G CA -0.598 44.562 45.100 0.100 0.000 0.937 134 G HN 0.530 nan 8.290 nan 0.000 0.485 135 A N 0.173 123.082 122.820 0.149 0.000 1.935 135 A HA 0.225 4.545 4.320 -0.000 0.000 0.214 135 A C 0.948 178.728 177.584 0.326 0.000 1.178 135 A CA 0.879 53.027 52.037 0.185 0.000 0.640 135 A CB -0.078 18.972 19.000 0.084 0.000 0.825 135 A HN 0.518 nan 8.150 nan 0.000 0.447 136 D N -0.390 120.120 120.400 0.183 0.000 2.295 136 D HA 0.234 4.873 4.640 -0.000 0.000 0.248 136 D C 0.896 177.161 176.300 -0.059 0.000 1.154 136 D CA -0.056 54.001 54.000 0.095 0.000 0.857 136 D CB 1.643 42.460 40.800 0.028 0.000 1.117 136 D HN 0.174 nan 8.370 nan 0.000 0.468 137 K N 3.505 123.710 120.400 -0.326 0.000 1.984 137 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 137 K C 1.722 178.091 176.600 -0.384 0.000 1.046 137 K CA 1.344 57.151 56.287 -0.801 0.000 0.934 137 K CB -0.273 31.551 32.500 -1.127 0.000 0.717 137 K HN 0.364 nan 8.250 nan 0.000 0.438 138 Q N 0.822 120.476 119.800 -0.243 0.000 2.014 138 Q HA -0.175 4.165 4.340 -0.000 0.000 0.207 138 Q C 2.015 177.949 176.000 -0.110 0.000 0.993 138 Q CA 2.618 58.330 55.803 -0.151 0.000 0.850 138 Q CB -0.591 28.088 28.738 -0.099 0.000 0.916 138 Q HN 0.229 nan 8.270 nan 0.000 0.417 139 V N 2.010 121.876 119.914 -0.080 0.000 2.218 139 V HA -0.353 3.767 4.120 -0.000 0.000 0.251 139 V C 2.657 178.725 176.094 -0.044 0.000 1.057 139 V CA 2.593 64.867 62.300 -0.043 0.000 1.022 139 V CB -1.236 30.573 31.823 -0.023 0.000 0.645 139 V HN 0.658 nan 8.190 nan 0.000 0.451 140 I N 0.610 121.144 120.570 -0.060 0.000 2.264 140 I HA -0.082 4.088 4.170 -0.000 0.000 0.248 140 I C 2.346 178.425 176.117 -0.063 0.000 1.111 140 I CA 2.253 63.524 61.300 -0.049 0.000 1.382 140 I CB -1.530 36.447 38.000 -0.040 0.000 1.060 140 I HN 0.176 nan 8.210 nan 0.000 0.418 141 G N -0.246 108.486 108.800 -0.112 0.000 2.422 141 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 141 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 141 G C 1.575 176.436 174.900 -0.065 0.000 1.146 141 G CA 1.093 46.118 45.100 -0.124 0.000 0.769 141 G HN 0.522 nan 8.290 nan 0.000 0.547 142 Q N 0.557 120.336 119.800 -0.035 0.000 1.946 142 Q HA -0.077 4.263 4.340 -0.000 0.000 0.199 142 Q C 2.721 178.758 176.000 0.062 0.000 0.979 142 Q CA 2.224 58.033 55.803 0.010 0.000 0.834 142 Q CB -0.710 28.033 28.738 0.008 0.000 0.899 142 Q HN 0.444 nan 8.270 nan 0.000 0.431 143 V N -0.868 119.083 119.914 0.062 0.000 2.944 143 V HA -0.120 4.000 4.120 -0.000 0.000 0.265 143 V C 1.840 178.007 176.094 0.121 0.000 1.125 143 V CA 1.738 64.104 62.300 0.110 0.000 1.145 143 V CB -1.507 30.337 31.823 0.034 0.000 0.725 143 V HN 0.408 nan 8.190 nan 0.000 0.510 144 A N 0.675 123.552 122.820 0.094 0.000 1.874 144 A HA 0.310 4.630 4.320 -0.000 0.000 0.214 144 A C 2.480 180.231 177.584 0.278 0.000 1.189 144 A CA 1.677 53.798 52.037 0.140 0.000 0.615 144 A CB -0.963 18.067 19.000 0.050 0.000 0.830 144 A HN 0.920 nan 8.150 nan 0.000 0.443 145 A N -0.459 122.513 122.820 0.253 0.000 1.930 145 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 145 A C 1.855 179.583 177.584 0.239 0.000 1.175 145 A CA 1.631 53.858 52.037 0.317 0.000 0.627 145 A CB -0.556 18.578 19.000 0.222 0.000 0.815 145 A HN 0.485 nan 8.150 nan 0.000 0.443 146 D N 0.038 120.572 120.400 0.224 0.000 2.106 146 D HA -0.173 4.467 4.640 -0.000 0.000 0.191 146 D C 1.925 178.446 176.300 0.368 0.000 0.997 146 D CA 1.542 55.693 54.000 0.251 0.000 0.834 146 D CB -0.175 40.806 40.800 0.302 0.000 0.956 146 D HN 0.379 nan 8.370 nan 0.000 0.448 147 L N 0.680 122.104 121.223 0.335 0.000 1.990 147 L HA -0.247 4.093 4.340 -0.000 0.000 0.213 147 L C 2.572 179.566 176.870 0.206 0.000 1.072 147 L CA 1.893 56.852 54.840 0.199 0.000 0.755 147 L CB -0.355 41.763 42.059 0.098 0.000 0.889 147 L HN 0.072 nan 8.230 nan 0.000 0.432 148 R N 0.383 120.981 120.500 0.165 0.000 2.148 148 R HA -0.036 4.304 4.340 -0.000 0.000 0.227 148 R C 1.937 178.317 176.300 0.133 0.000 1.103 148 R CA 1.287 57.433 56.100 0.077 0.000 0.983 148 R CB -1.326 28.899 30.300 -0.125 0.000 0.874 148 R HN 0.221 nan 8.270 nan 0.000 0.451 149 A N 0.184 123.116 122.820 0.188 0.000 2.070 149 A HA -0.087 4.233 4.320 -0.000 0.000 0.220 149 A C 1.130 178.798 177.584 0.140 0.000 1.159 149 A CA 0.785 52.901 52.037 0.132 0.000 0.656 149 A CB -0.794 18.260 19.000 0.089 0.000 0.800 149 A HN 0.442 nan 8.150 nan 0.000 0.453 150 Y N -1.585 118.739 120.300 0.041 0.000 2.680 150 Y HA 0.036 4.586 4.550 -0.000 0.000 0.303 150 Y C 2.224 178.260 175.900 0.227 0.000 1.166 150 Y CA 1.399 59.540 58.100 0.069 0.000 1.344 150 Y CB -0.021 38.439 38.460 0.001 0.000 1.002 150 Y HN 0.368 nan 8.280 nan 0.000 0.537 151 R N -1.743 118.915 120.500 0.263 0.000 3.892 151 R HA 0.170 4.510 4.340 -0.000 0.000 0.051 151 R C -0.741 175.628 176.300 0.114 0.000 0.775 151 R CA 0.050 56.267 56.100 0.194 0.000 2.306 151 R CB 0.319 30.729 30.300 0.184 0.000 1.401 151 R HN -0.055 nan 8.270 nan 0.000 0.457 152 R N 0.174 120.724 120.500 0.084 0.000 1.168 152 R HA -0.090 4.250 4.340 -0.000 0.000 0.418 152 R C -2.845 173.473 176.300 0.030 0.000 1.353 152 R CA 0.579 56.697 56.100 0.029 0.000 1.272 152 R CB -0.927 29.391 30.300 0.031 0.000 3.598 152 R HN 0.181 nan 8.270 nan 0.000 0.493 153 P HA -0.010 nan 4.420 nan 0.000 0.263 153 P C -0.671 176.634 177.300 0.009 0.000 1.175 153 P CA 0.310 63.411 63.100 0.001 0.000 0.761 153 P CB 0.468 32.150 31.700 -0.029 0.000 0.794 154 E N 5.479 125.695 120.200 0.026 0.000 2.113 154 E HA 0.210 4.560 4.350 -0.000 0.000 0.273 154 E C -2.416 174.167 176.600 -0.028 0.000 0.924 154 E CA -2.625 53.798 56.400 0.039 0.000 0.764 154 E CB 1.043 30.814 29.700 0.118 0.000 1.104 154 E HN 0.207 nan 8.360 nan 0.000 0.406 155 P HA 0.023 nan 4.420 nan 0.000 0.251 155 P C -1.000 175.931 177.300 -0.615 0.000 1.624 155 P CA 0.776 63.667 63.100 -0.348 0.000 0.907 155 P CB -0.690 30.768 31.700 -0.404 0.000 1.867 156 Y N -1.909 118.387 120.300 -0.006 0.000 2.580 156 Y HA 0.236 4.786 4.550 -0.000 0.000 0.290 156 Y C 1.717 177.609 175.900 -0.013 0.000 0.981 156 Y CA -0.201 57.894 58.100 -0.008 0.000 1.120 156 Y CB 0.713 39.168 38.460 -0.008 0.000 1.415 156 Y HN -0.161 nan 8.280 nan 0.000 0.588 157 K N -0.655 119.812 120.400 0.110 0.000 2.612 157 K HA 0.319 4.639 4.320 -0.000 0.000 0.199 157 K C 1.055 177.662 176.600 0.013 0.000 1.520 157 K CA 0.816 57.134 56.287 0.051 0.000 1.039 157 K CB 0.905 33.430 32.500 0.043 0.000 1.286 157 K HN 0.133 nan 8.250 nan 0.000 0.622 158 G N 1.777 110.583 108.800 0.010 0.000 2.189 158 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.267 158 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.267 158 G C -0.283 174.616 174.900 -0.002 0.000 0.975 158 G CA 0.940 46.036 45.100 -0.006 0.000 0.644 158 G HN 0.247 nan 8.290 nan 0.000 0.537 159 K N 0.694 121.095 120.400 0.002 0.000 2.527 159 K HA 0.412 4.732 4.320 -0.000 0.000 0.278 159 K C 0.870 177.518 176.600 0.080 0.000 0.981 159 K CA 1.146 57.431 56.287 -0.004 0.000 1.009 159 K CB 0.277 32.767 32.500 -0.015 0.000 0.895 159 K HN 1.547 nan 8.250 nan 0.000 0.493 160 G N 0.059 108.953 108.800 0.157 0.000 2.392 160 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.677 160 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.677 160 G C -1.078 173.900 174.900 0.129 0.000 1.334 160 G CA -1.107 44.122 45.100 0.215 0.000 0.961 160 G HN 0.371 nan 8.290 nan 0.000 0.616 161 V N 2.270 122.248 119.914 0.106 0.000 2.508 161 V HA 0.654 4.774 4.120 -0.000 0.000 0.281 161 V C 0.684 176.715 176.094 -0.105 0.000 1.041 161 V CA 0.352 62.669 62.300 0.028 0.000 1.016 161 V CB 0.840 32.687 31.823 0.040 0.000 0.984 161 V HN 1.138 nan 8.190 nan 0.000 0.478 162 R N 4.670 125.079 120.500 -0.152 0.000 2.626 162 R HA 0.345 4.685 4.340 -0.000 0.000 0.274 162 R C -1.499 174.658 176.300 -0.239 0.000 1.031 162 R CA -0.813 55.089 56.100 -0.329 0.000 0.898 162 R CB 0.799 30.988 30.300 -0.185 0.000 1.222 162 R HN 0.458 nan 8.270 nan 0.000 0.455 163 Y N 1.205 121.526 120.300 0.035 0.000 2.550 163 Y HA 0.244 4.794 4.550 -0.000 0.000 0.343 163 Y C 1.932 177.845 175.900 0.022 0.000 1.245 163 Y CA 0.457 58.573 58.100 0.027 0.000 1.462 163 Y CB 0.115 38.589 38.460 0.022 0.000 1.340 163 Y HN 0.795 nan 8.280 nan 0.000 0.604 164 A N 0.767 123.692 122.820 0.177 0.000 1.933 164 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 164 A C 1.196 178.836 177.584 0.094 0.000 1.175 164 A CA 1.741 53.839 52.037 0.101 0.000 0.628 164 A CB -0.701 18.346 19.000 0.078 0.000 0.814 164 A HN 0.848 nan 8.150 nan 0.000 0.444 165 D N -0.038 120.432 120.400 0.116 0.000 3.060 165 D HA 0.138 4.778 4.640 -0.000 0.000 0.245 165 D C 0.578 176.943 176.300 0.109 0.000 1.274 165 D CA -0.095 53.956 54.000 0.086 0.000 0.864 165 D CB 0.107 40.941 40.800 0.057 0.000 1.073 165 D HN 0.530 nan 8.370 nan 0.000 0.473 166 E N -0.746 119.522 120.200 0.112 0.000 2.803 166 E HA 0.245 4.595 4.350 -0.000 0.000 0.250 166 E C 0.600 177.234 176.600 0.057 0.000 1.102 166 E CA -0.526 55.938 56.400 0.107 0.000 1.017 166 E CB 0.462 30.216 29.700 0.089 0.000 1.346 166 E HN -0.000 nan 8.360 nan 0.000 0.532 167 V N -3.056 116.882 119.914 0.041 0.000 3.264 167 V HA 0.282 4.402 4.120 -0.000 0.000 0.217 167 V C 0.629 176.727 176.094 0.006 0.000 1.236 167 V CA 0.136 62.449 62.300 0.021 0.000 1.287 167 V CB -0.737 31.096 31.823 0.018 0.000 1.241 167 V HN 0.457 nan 8.190 nan 0.000 0.518 168 V N 2.257 122.169 119.914 -0.003 0.000 4.438 168 V HA -0.219 3.901 4.120 -0.000 0.000 0.425 168 V C 1.389 177.469 176.094 -0.023 0.000 0.682 168 V CA 1.229 63.518 62.300 -0.018 0.000 1.725 168 V CB -1.824 29.988 31.823 -0.018 0.000 2.088 168 V HN 0.730 nan 8.190 nan 0.000 0.484 169 R N 2.326 122.806 120.500 -0.034 0.000 2.048 169 R HA 0.242 4.582 4.340 -0.000 0.000 0.221 169 R C 1.043 177.312 176.300 -0.052 0.000 1.174 169 R CA 1.033 57.111 56.100 -0.036 0.000 0.971 169 R CB 0.036 30.314 30.300 -0.037 0.000 0.863 169 R HN 1.401 nan 8.270 nan 0.000 0.439 170 T N 0.447 114.948 114.554 -0.089 0.000 0.542 170 T HA -0.131 4.218 4.350 -0.000 0.000 0.774 170 T C -0.762 173.878 174.700 -0.100 0.000 0.992 170 T CA 0.147 62.166 62.100 -0.135 0.000 4.076 170 T CB -0.186 68.625 68.868 -0.094 0.000 2.303 170 T HN 0.064 nan 8.240 nan 0.000 0.398 171 K N 2.273 122.592 120.400 -0.134 0.000 2.306 171 K HA 0.582 4.902 4.320 -0.000 0.000 0.236 171 K C 0.751 177.373 176.600 0.035 0.000 1.013 171 K CA -0.645 55.614 56.287 -0.047 0.000 0.857 171 K CB 1.384 33.855 32.500 -0.047 0.000 1.214 171 K HN 1.046 nan 8.250 nan 0.000 0.449 172 E N 0.269 120.503 120.200 0.057 0.000 2.425 172 E HA 0.353 4.703 4.350 -0.000 0.000 0.258 172 E C -0.141 176.548 176.600 0.147 0.000 1.151 172 E CA -0.562 55.891 56.400 0.089 0.000 0.958 172 E CB 0.489 30.219 29.700 0.051 0.000 0.968 172 E HN 0.506 nan 8.360 nan 0.000 0.451 173 A N 1.437 124.331 122.820 0.124 0.000 2.292 173 A HA 0.133 4.453 4.320 -0.000 0.000 0.265 173 A C 0.151 177.776 177.584 0.068 0.000 1.133 173 A CA -0.299 51.797 52.037 0.098 0.000 0.807 173 A CB 0.169 19.175 19.000 0.010 0.000 1.102 173 A HN 0.700 nan 8.150 nan 0.000 0.502 174 K N 0.535 120.959 120.400 0.041 0.000 2.416 174 K HA 0.040 4.360 4.320 -0.000 0.000 0.283 174 K C -0.417 176.192 176.600 0.016 0.000 1.037 174 K CA -0.160 56.145 56.287 0.031 0.000 0.995 174 K CB 0.314 32.824 32.500 0.017 0.000 0.938 174 K HN 0.414 nan 8.250 nan 0.000 0.475 175 K N 5.672 126.083 120.400 0.017 0.000 2.449 175 K HA 0.000 4.320 4.320 -0.000 0.000 0.237 175 K C -0.164 176.439 176.600 0.006 0.000 1.265 175 K CA 0.250 56.543 56.287 0.011 0.000 1.193 175 K CB -0.118 32.389 32.500 0.012 0.000 1.515 175 K HN 0.584 nan 8.250 nan 0.000 0.259 176 K N 0.000 120.401 120.400 0.001 0.000 2.780 176 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 176 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 176 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 176 K HN 0.000 nan 8.250 nan 0.000 0.543