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 2qov_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 0.000 174.733 174.600 0.222 0.000 1.055 1 S CA 0.000 58.492 58.200 0.487 0.000 1.107 1 S CB 0.000 63.306 63.200 0.177 0.000 0.593 2 R N -0.131 120.480 120.500 0.185 0.000 2.632 2 R HA -0.298 4.042 4.340 -0.000 0.000 0.149 2 R C 1.660 178.008 176.300 0.079 0.000 0.895 2 R CA 2.413 58.575 56.100 0.104 0.000 1.623 2 R CB -2.617 27.725 30.300 0.069 0.000 0.572 2 R HN 1.220 nan 8.270 nan 0.000 0.671 3 V N -1.593 118.354 119.914 0.055 0.000 2.490 3 V HA -0.057 4.063 4.120 -0.000 0.000 0.250 3 V C 2.159 178.253 176.094 0.001 0.000 1.061 3 V CA 2.421 64.733 62.300 0.020 0.000 1.064 3 V CB -0.919 30.899 31.823 -0.008 0.000 0.670 3 V HN 0.624 nan 8.190 nan 0.000 0.461 4 A N 0.087 122.923 122.820 0.026 0.000 2.067 4 A HA 0.027 4.347 4.320 -0.000 0.000 0.217 4 A C 2.138 179.731 177.584 0.015 0.000 1.156 4 A CA 1.205 53.231 52.037 -0.019 0.000 0.683 4 A CB -0.327 18.681 19.000 0.013 0.000 0.808 4 A HN 0.590 nan 8.150 nan 0.000 0.455 5 K N 0.166 120.602 120.400 0.059 0.000 2.374 5 K HA 0.336 4.656 4.320 -0.000 0.000 0.196 5 K C 0.615 177.258 176.600 0.072 0.000 1.023 5 K CA 0.384 56.708 56.287 0.061 0.000 1.103 5 K CB 0.037 32.591 32.500 0.091 0.000 0.848 5 K HN 0.406 nan 8.250 nan 0.000 0.528 6 A N 2.751 125.620 122.820 0.082 0.000 2.555 6 A HA 0.071 4.391 4.320 -0.000 0.000 0.233 6 A C -1.475 176.167 177.584 0.097 0.000 1.060 6 A CA -0.748 51.340 52.037 0.085 0.000 0.759 6 A CB 0.056 19.105 19.000 0.082 0.000 0.995 6 A HN -0.027 nan 8.150 nan 0.000 0.506 7 P HA -0.007 nan 4.420 nan 0.000 0.215 7 P C 1.025 178.348 177.300 0.038 0.000 1.157 7 P CA 1.919 65.044 63.100 0.042 0.000 0.863 7 P CB -0.014 31.704 31.700 0.031 0.000 0.787 8 V N -5.146 114.804 119.914 0.060 0.000 0.535 8 V HA -0.304 3.816 4.120 -0.000 0.000 0.092 8 V C 0.648 176.748 176.094 0.010 0.000 2.149 8 V CA 1.089 63.422 62.300 0.056 0.000 3.532 8 V CB -2.347 29.485 31.823 0.014 0.000 0.823 8 V HN -0.009 nan 8.190 nan 0.000 0.859 9 V N -1.472 118.432 119.914 -0.018 0.000 3.598 9 V HA -0.155 3.965 4.120 -0.000 0.000 0.514 9 V C -0.214 175.858 176.094 -0.035 0.000 0.682 9 V CA 0.743 63.031 62.300 -0.020 0.000 2.068 9 V CB -0.525 31.296 31.823 -0.003 0.000 2.488 9 V HN 1.339 nan 8.190 nan 0.000 0.512 10 V N 6.011 125.908 119.914 -0.030 0.000 2.313 10 V HA 0.251 4.371 4.120 -0.000 0.000 0.262 10 V C -1.213 174.875 176.094 -0.010 0.000 1.011 10 V CA -0.695 61.587 62.300 -0.030 0.000 0.858 10 V CB 0.928 32.731 31.823 -0.033 0.000 1.104 10 V HN 0.890 nan 8.190 nan 0.000 0.456 11 P HA 0.066 nan 4.420 nan 0.000 0.217 11 P C 0.227 177.522 177.300 -0.009 0.000 1.235 11 P CA 0.745 63.839 63.100 -0.010 0.000 0.726 11 P CB 0.394 32.085 31.700 -0.015 0.000 0.664 12 A N -1.963 120.850 122.820 -0.012 0.000 2.299 12 A HA 0.553 4.873 4.320 -0.000 0.000 0.332 12 A C 0.940 178.516 177.584 -0.014 0.000 1.131 12 A CA -0.134 51.896 52.037 -0.011 0.000 0.844 12 A CB 0.037 19.030 19.000 -0.013 0.000 1.251 12 A HN 0.663 nan 8.150 nan 0.000 0.486 13 G N -0.824 107.969 108.800 -0.011 0.000 2.309 13 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.286 13 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.286 13 G C 0.306 175.199 174.900 -0.012 0.000 1.002 13 G CA 0.732 45.825 45.100 -0.012 0.000 0.786 13 G HN 1.998 nan 8.290 nan 0.000 0.511 14 V N -1.923 117.985 119.914 -0.010 0.000 2.333 14 V HA 0.585 4.705 4.120 -0.000 0.000 0.274 14 V C 1.050 177.142 176.094 -0.003 0.000 1.028 14 V CA -0.148 62.145 62.300 -0.011 0.000 0.851 14 V CB 1.542 33.355 31.823 -0.017 0.000 1.000 14 V HN 0.223 nan 8.190 nan 0.000 0.456 15 D N 4.475 124.873 120.400 -0.003 0.000 2.088 15 D HA -0.119 4.521 4.640 -0.000 0.000 0.196 15 D C 0.541 176.849 176.300 0.013 0.000 0.983 15 D CA 2.043 56.046 54.000 0.006 0.000 0.846 15 D CB 0.102 40.904 40.800 0.004 0.000 0.992 15 D HN 0.768 nan 8.370 nan 0.000 0.448 16 V N -0.327 119.582 119.914 -0.007 0.000 4.436 16 V HA -0.186 3.934 4.120 -0.000 0.000 0.401 16 V C -0.529 175.573 176.094 0.012 0.000 0.653 16 V CA 0.484 62.766 62.300 -0.030 0.000 1.676 16 V CB -1.439 30.356 31.823 -0.046 0.000 2.052 16 V HN 0.463 nan 8.190 nan 0.000 0.484 17 K N 4.733 125.133 120.400 0.001 0.000 2.419 17 K HA 0.570 4.890 4.320 -0.000 0.000 0.244 17 K C -0.560 176.044 176.600 0.006 0.000 1.045 17 K CA -0.520 55.775 56.287 0.013 0.000 1.004 17 K CB 1.131 33.637 32.500 0.011 0.000 1.376 17 K HN 0.699 nan 8.250 nan 0.000 0.460 18 I N 3.585 124.163 120.570 0.014 0.000 2.301 18 I HA 0.315 4.485 4.170 -0.000 0.000 0.292 18 I C -1.172 174.951 176.117 0.009 0.000 1.046 18 I CA -0.472 60.831 61.300 0.004 0.000 1.282 18 I CB 0.284 38.285 38.000 0.002 0.000 1.409 18 I HN 0.535 nan 8.210 nan 0.000 0.484 19 N N 6.410 125.114 118.700 0.007 0.000 2.776 19 N HA 0.479 5.219 4.740 -0.000 0.000 0.245 19 N C 0.562 176.076 175.510 0.007 0.000 1.121 19 N CA 0.149 53.204 53.050 0.007 0.000 0.852 19 N CB 1.635 40.127 38.487 0.008 0.000 1.142 19 N HN 0.872 nan 8.380 nan 0.000 0.514 20 G N 1.311 110.114 108.800 0.005 0.000 3.581 20 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.336 20 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.336 20 G C 0.796 175.700 174.900 0.005 0.000 1.259 20 G CA 0.471 45.574 45.100 0.006 0.000 1.001 20 G HN 0.454 nan 8.290 nan 0.000 0.662 21 Q N -0.148 119.657 119.800 0.008 0.000 2.280 21 Q HA 0.367 4.706 4.340 -0.000 0.000 0.244 21 Q C 0.873 176.882 176.000 0.014 0.000 0.847 21 Q CA 0.561 56.370 55.803 0.009 0.000 0.945 21 Q CB 1.282 30.023 28.738 0.005 0.000 1.115 21 Q HN 0.522 nan 8.270 nan 0.000 0.513 22 V N 2.160 122.081 119.914 0.012 0.000 2.432 22 V HA 0.374 4.494 4.120 -0.000 0.000 0.275 22 V C -0.139 175.963 176.094 0.014 0.000 1.043 22 V CA -0.326 61.983 62.300 0.014 0.000 0.925 22 V CB 0.929 32.759 31.823 0.012 0.000 0.985 22 V HN 0.002 nan 8.190 nan 0.000 0.466 23 I N 4.103 124.683 120.570 0.017 0.000 2.569 23 I HA 0.616 4.786 4.170 -0.000 0.000 0.290 23 I C -0.060 176.067 176.117 0.016 0.000 1.088 23 I CA -0.096 61.213 61.300 0.014 0.000 1.047 23 I CB 2.653 40.662 38.000 0.015 0.000 1.237 23 I HN 0.770 nan 8.210 nan 0.000 0.421 24 T N 3.522 118.083 114.554 0.012 0.000 2.886 24 T HA 0.855 5.205 4.350 -0.000 0.000 0.292 24 T C -0.925 173.780 174.700 0.009 0.000 1.012 24 T CA -0.552 61.556 62.100 0.013 0.000 0.982 24 T CB 1.371 70.246 68.868 0.013 0.000 1.018 24 T HN 0.192 nan 8.240 nan 0.000 0.451 25 I N 3.586 124.162 120.570 0.011 0.000 2.418 25 I HA 0.506 4.676 4.170 -0.000 0.000 0.287 25 I C -0.018 176.102 176.117 0.006 0.000 1.008 25 I CA -0.649 60.654 61.300 0.005 0.000 1.104 25 I CB 2.017 40.019 38.000 0.002 0.000 1.264 25 I HN 0.738 nan 8.210 nan 0.000 0.438 26 K N 5.158 125.559 120.400 0.002 0.000 2.168 26 K HA 0.995 5.315 4.320 -0.000 0.000 0.239 26 K C -0.337 176.260 176.600 -0.005 0.000 0.999 26 K CA -0.434 55.854 56.287 0.001 0.000 0.900 26 K CB 1.937 34.438 32.500 0.002 0.000 1.111 26 K HN 0.769 nan 8.250 nan 0.000 0.452 27 G N 0.706 109.502 108.800 -0.008 0.000 2.345 27 G HA2 0.063 4.023 3.960 -0.000 0.000 0.310 27 G HA3 0.063 4.023 3.960 -0.000 0.000 0.310 27 G C -1.627 173.262 174.900 -0.018 0.000 1.476 27 G CA -0.587 44.505 45.100 -0.013 0.000 0.978 27 G HN 0.855 nan 8.290 nan 0.000 0.656 28 K N 0.596 120.984 120.400 -0.021 0.000 2.604 28 K HA -0.027 4.293 4.320 -0.000 0.000 0.278 28 K C 1.007 177.588 176.600 -0.032 0.000 0.975 28 K CA 1.087 57.359 56.287 -0.025 0.000 1.066 28 K CB 0.436 32.919 32.500 -0.027 0.000 0.840 28 K HN 1.327 nan 8.250 nan 0.000 0.491 29 N N 1.150 119.833 118.700 -0.029 0.000 3.826 29 N HA -0.246 4.494 4.740 -0.000 0.000 0.217 29 N C 0.453 175.949 175.510 -0.023 0.000 0.197 29 N CA 2.205 55.236 53.050 -0.032 0.000 2.951 29 N CB -1.629 36.824 38.487 -0.056 0.000 1.282 29 N HN 0.887 nan 8.380 nan 0.000 0.338 30 G N 0.518 109.299 108.800 -0.032 0.000 3.003 30 G HA2 0.210 4.170 3.960 -0.000 0.000 0.266 30 G HA3 0.210 4.170 3.960 -0.000 0.000 0.266 30 G C -0.646 174.253 174.900 -0.003 0.000 0.755 30 G CA -0.028 45.065 45.100 -0.011 0.000 2.061 30 G HN 0.477 nan 8.290 nan 0.000 0.599 31 E N 1.199 121.399 120.200 -0.000 0.000 2.037 31 E HA 0.239 4.589 4.350 -0.000 0.000 0.253 31 E C 0.992 177.596 176.600 0.007 0.000 1.265 31 E CA 0.164 56.565 56.400 0.001 0.000 0.972 31 E CB -0.408 29.293 29.700 0.001 0.000 1.054 31 E HN 0.483 nan 8.360 nan 0.000 0.432 32 L N 1.628 122.856 121.223 0.007 0.000 0.609 32 L HA -0.255 4.085 4.340 -0.000 0.000 0.356 32 L C -0.641 176.241 176.870 0.019 0.000 1.005 32 L CA 1.000 55.847 54.840 0.011 0.000 1.222 32 L CB -0.307 41.758 42.059 0.010 0.000 0.046 32 L HN 0.700 nan 8.230 nan 0.000 0.101 33 T N 0.992 115.559 114.554 0.022 0.000 3.293 33 T HA 0.623 4.973 4.350 -0.000 0.000 0.320 33 T C -0.812 173.904 174.700 0.027 0.000 0.995 33 T CA -1.308 60.811 62.100 0.031 0.000 1.041 33 T CB 1.785 70.681 68.868 0.045 0.000 1.058 33 T HN 0.560 nan 8.240 nan 0.000 0.453 34 R N 1.904 122.418 120.500 0.024 0.000 2.486 34 R HA 0.886 5.226 4.340 -0.000 0.000 0.286 34 R C -0.590 175.723 176.300 0.023 0.000 0.999 34 R CA -0.806 55.306 56.100 0.021 0.000 0.993 34 R CB 0.813 31.123 30.300 0.017 0.000 1.084 34 R HN 0.753 nan 8.270 nan 0.000 0.487 35 T N 2.587 117.154 114.554 0.023 0.000 3.225 35 T HA 0.320 4.670 4.350 -0.000 0.000 0.356 35 T C -0.784 173.929 174.700 0.021 0.000 1.460 35 T CA -0.775 61.338 62.100 0.022 0.000 1.126 35 T CB 1.328 70.212 68.868 0.027 0.000 1.321 35 T HN 0.183 nan 8.240 nan 0.000 0.478 36 L N 2.461 123.693 121.223 0.015 0.000 2.331 36 L HA 0.723 5.063 4.340 -0.000 0.000 0.268 36 L C 0.473 177.348 176.870 0.009 0.000 1.015 36 L CA -0.757 54.091 54.840 0.013 0.000 0.807 36 L CB 0.875 42.940 42.059 0.010 0.000 1.293 36 L HN 0.586 nan 8.230 nan 0.000 0.451 37 N N -0.351 118.351 118.700 0.004 0.000 2.761 37 N HA 0.396 5.136 4.740 -0.000 0.000 0.246 37 N C 0.100 175.599 175.510 -0.020 0.000 1.512 37 N CA 0.104 53.147 53.050 -0.010 0.000 0.949 37 N CB 0.769 39.251 38.487 -0.008 0.000 1.818 37 N HN 0.728 nan 8.380 nan 0.000 0.380 38 D N -2.260 118.115 120.400 -0.042 0.000 1.948 38 D HA 0.181 4.821 4.640 -0.000 0.000 0.376 38 D C -0.688 175.548 176.300 -0.107 0.000 1.209 38 D CA 0.123 54.096 54.000 -0.045 0.000 1.207 38 D CB 0.541 41.321 40.800 -0.034 0.000 1.980 38 D HN 0.374 nan 8.370 nan 0.000 0.471 39 A N 1.336 124.033 122.820 -0.205 0.000 3.411 39 A HA 0.537 4.857 4.320 -0.000 0.000 0.238 39 A C -1.115 176.255 177.584 -0.357 0.000 1.140 39 A CA -0.375 51.398 52.037 -0.440 0.000 0.980 39 A CB 0.467 18.861 19.000 -1.010 0.000 1.371 39 A HN 0.078 nan 8.150 nan 0.000 0.700 40 V N 0.281 120.086 119.914 -0.182 0.000 2.715 40 V HA 0.443 4.563 4.120 -0.000 0.000 0.310 40 V C 0.585 176.648 176.094 -0.051 0.000 1.054 40 V CA -0.492 61.747 62.300 -0.101 0.000 0.928 40 V CB 2.076 33.890 31.823 -0.015 0.000 1.007 40 V HN 0.677 nan 8.190 nan 0.000 0.437 41 E N 2.360 122.541 120.200 -0.033 0.000 2.462 41 E HA 0.193 4.543 4.350 -0.000 0.000 0.255 41 E C -0.163 176.443 176.600 0.009 0.000 1.311 41 E CA -0.269 56.117 56.400 -0.025 0.000 1.629 41 E CB 1.152 30.819 29.700 -0.055 0.000 1.510 41 E HN 0.566 nan 8.360 nan 0.000 0.438 42 V N 2.023 121.967 119.914 0.051 0.000 2.752 42 V HA -0.082 4.038 4.120 -0.000 0.000 0.306 42 V C 0.035 176.029 176.094 -0.166 0.000 1.099 42 V CA 0.820 63.072 62.300 -0.080 0.000 1.240 42 V CB 0.625 32.381 31.823 -0.111 0.000 0.887 42 V HN 0.341 nan 8.190 nan 0.000 0.499 43 K N 4.023 124.256 120.400 -0.278 0.000 2.296 43 K HA 0.468 4.788 4.320 -0.000 0.000 0.243 43 K C -0.096 176.413 176.600 -0.151 0.000 1.082 43 K CA -0.677 55.516 56.287 -0.157 0.000 0.929 43 K CB 1.397 33.831 32.500 -0.110 0.000 1.353 43 K HN 0.897 nan 8.250 nan 0.000 0.536 44 H N -1.401 117.577 119.070 -0.153 0.000 2.859 44 H HA 0.155 4.711 4.556 -0.000 0.000 0.125 44 H C 0.692 175.965 175.328 -0.091 0.000 1.201 44 H CA 1.513 57.482 56.048 -0.131 0.000 1.150 44 H CB -0.069 29.628 29.762 -0.108 0.000 0.781 44 H HN 0.649 nan 8.280 nan 0.000 0.238 45 A N 0.924 123.802 122.820 0.096 0.000 5.093 45 A HA -0.350 3.970 4.320 -0.000 0.000 0.329 45 A C 0.381 177.965 177.584 -0.000 0.000 1.836 45 A CA 2.484 54.524 52.037 0.005 0.000 0.707 45 A CB -2.597 16.409 19.000 0.011 0.000 1.389 45 A HN 0.726 nan 8.150 nan 0.000 0.383 46 D N 0.819 121.243 120.400 0.039 0.000 2.349 46 D HA 0.310 4.950 4.640 -0.000 0.000 0.239 46 D C 0.976 177.338 176.300 0.103 0.000 1.315 46 D CA 0.361 54.381 54.000 0.035 0.000 0.937 46 D CB -0.176 40.640 40.800 0.026 0.000 1.133 46 D HN 0.987 nan 8.370 nan 0.000 0.489 47 N N -1.297 117.446 118.700 0.071 0.000 2.137 47 N HA -0.209 4.531 4.740 -0.000 0.000 0.190 47 N C 0.465 176.065 175.510 0.150 0.000 1.017 47 N CA 1.702 54.821 53.050 0.114 0.000 0.859 47 N CB -0.799 37.718 38.487 0.050 0.000 1.002 47 N HN 0.634 nan 8.380 nan 0.000 0.428 48 T N -1.830 112.763 114.554 0.065 0.000 2.856 48 T HA 0.268 4.618 4.350 -0.000 0.000 0.306 48 T C 0.159 174.802 174.700 -0.095 0.000 1.062 48 T CA -0.940 61.151 62.100 -0.014 0.000 1.083 48 T CB 0.875 69.735 68.868 -0.014 0.000 0.984 48 T HN 0.196 nan 8.240 nan 0.000 0.542 49 L N 1.312 122.394 121.223 -0.235 0.000 2.416 49 L HA 0.783 5.123 4.340 -0.000 0.000 0.263 49 L C 0.399 177.079 176.870 -0.317 0.000 1.065 49 L CA 0.152 54.740 54.840 -0.420 0.000 0.798 49 L CB 1.706 43.469 42.059 -0.493 0.000 1.267 49 L HN 1.204 nan 8.230 nan 0.000 0.467 50 T N -1.279 112.988 114.554 -0.478 0.000 2.648 50 T HA 0.601 4.951 4.350 -0.000 0.000 0.304 50 T C -1.096 173.143 174.700 -0.770 0.000 1.312 50 T CA -0.419 61.446 62.100 -0.392 0.000 1.023 50 T CB 0.932 69.703 68.868 -0.161 0.000 1.612 50 T HN 0.307 nan 8.240 nan 0.000 0.487 51 F N -0.527 119.378 119.950 -0.075 0.000 3.456 51 F HA 0.834 5.361 4.527 -0.000 0.000 0.329 51 F C 0.421 176.144 175.800 -0.128 0.000 1.251 51 F CA -0.181 57.762 58.000 -0.095 0.000 0.964 51 F CB 1.288 40.230 39.000 -0.096 0.000 1.587 51 F HN 1.163 nan 8.300 nan 0.000 0.522 52 G N 0.040 108.887 108.800 0.079 0.000 2.368 52 G HA2 0.403 4.363 3.960 -0.000 0.000 0.301 52 G HA3 0.403 4.363 3.960 -0.000 0.000 0.301 52 G C -3.480 171.286 174.900 -0.224 0.000 1.640 52 G CA -1.006 44.013 45.100 -0.135 0.000 0.941 52 G HN 0.177 nan 8.290 nan 0.000 0.695 53 P HA 0.216 nan 4.420 nan 0.000 0.271 53 P C 0.132 177.304 177.300 -0.213 0.000 1.233 53 P CA -0.266 62.566 63.100 -0.446 0.000 0.764 53 P CB 0.458 31.561 31.700 -0.994 0.000 0.825 54 R N 3.657 124.069 120.500 -0.147 0.000 2.486 54 R HA -0.006 4.334 4.340 -0.000 0.000 0.303 54 R C -0.168 176.177 176.300 0.075 0.000 0.958 54 R CA 0.633 56.685 56.100 -0.080 0.000 1.077 54 R CB -0.260 29.865 30.300 -0.293 0.000 0.921 54 R HN 0.480 nan 8.270 nan 0.000 0.406 55 D N 2.494 122.946 120.400 0.086 0.000 2.367 55 D HA 0.166 4.806 4.640 -0.000 0.000 0.255 55 D C 0.975 177.380 176.300 0.176 0.000 1.300 55 D CA 0.520 54.587 54.000 0.112 0.000 0.959 55 D CB 0.743 41.582 40.800 0.065 0.000 1.064 55 D HN 0.783 nan 8.370 nan 0.000 0.509 56 G N 1.880 110.797 108.800 0.196 0.000 2.148 56 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.120 56 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.120 56 G C -0.624 174.283 174.900 0.011 0.000 1.034 56 G CA -0.666 44.496 45.100 0.103 0.000 0.710 56 G HN 0.370 nan 8.290 nan 0.000 0.495 57 Y N -0.931 119.396 120.300 0.045 0.000 2.570 57 Y HA 0.719 5.269 4.550 -0.000 0.000 0.345 57 Y C 1.170 177.109 175.900 0.064 0.000 1.014 57 Y CA 0.027 58.155 58.100 0.047 0.000 1.063 57 Y CB 1.866 40.351 38.460 0.041 0.000 1.272 57 Y HN 0.152 nan 8.280 nan 0.000 0.477 58 A N 0.354 123.288 122.820 0.191 0.000 1.850 58 A HA -0.058 4.262 4.320 -0.000 0.000 0.212 58 A C 1.353 179.030 177.584 0.155 0.000 1.208 58 A CA 1.286 53.403 52.037 0.133 0.000 0.609 58 A CB -0.523 18.523 19.000 0.078 0.000 0.860 58 A HN 0.821 nan 8.150 nan 0.000 0.448 59 D N 0.897 121.395 120.400 0.164 0.000 2.355 59 D HA 0.116 4.756 4.640 -0.000 0.000 0.253 59 D C 0.911 177.302 176.300 0.151 0.000 1.187 59 D CA 0.584 54.663 54.000 0.133 0.000 0.900 59 D CB -1.020 39.843 40.800 0.106 0.000 0.915 59 D HN 0.301 nan 8.370 nan 0.000 0.516 60 G N -0.670 108.257 108.800 0.211 0.000 2.785 60 G HA2 0.076 4.036 3.960 -0.000 0.000 0.256 60 G HA3 0.076 4.036 3.960 -0.000 0.000 0.256 60 G C 0.073 175.164 174.900 0.319 0.000 1.248 60 G CA 0.177 45.407 45.100 0.218 0.000 0.914 60 G HN 0.316 nan 8.290 nan 0.000 0.580 61 W N -1.646 119.652 121.300 -0.003 0.000 1.843 61 W HA -0.354 4.306 4.660 -0.000 0.000 0.294 61 W C 2.591 179.088 176.519 -0.037 0.000 1.865 61 W CA 3.028 60.365 57.345 -0.013 0.000 2.170 61 W CB -1.868 27.591 29.460 -0.002 0.000 0.948 61 W HN 0.924 nan 8.180 nan 0.000 0.448 62 A N -1.116 121.862 122.820 0.264 0.000 1.971 62 A HA -0.346 3.974 4.320 -0.000 0.000 0.222 62 A C 1.706 179.309 177.584 0.031 0.000 1.182 62 A CA 2.950 55.054 52.037 0.112 0.000 0.649 62 A CB -0.861 18.188 19.000 0.082 0.000 0.818 62 A HN 0.576 nan 8.150 nan 0.000 0.458 63 Q N -0.827 118.989 119.800 0.026 0.000 2.124 63 Q HA 0.007 4.347 4.340 -0.000 0.000 0.202 63 Q C 2.140 178.085 176.000 -0.091 0.000 0.977 63 Q CA 1.991 57.774 55.803 -0.033 0.000 0.850 63 Q CB -0.555 28.159 28.738 -0.040 0.000 0.901 63 Q HN 0.645 nan 8.270 nan 0.000 0.429 64 A N -1.058 121.699 122.820 -0.104 0.000 1.984 64 A HA 0.189 4.509 4.320 -0.000 0.000 0.214 64 A C 2.173 179.599 177.584 -0.263 0.000 1.173 64 A CA 1.004 52.935 52.037 -0.177 0.000 0.673 64 A CB -0.846 18.060 19.000 -0.157 0.000 0.830 64 A HN 0.448 nan 8.150 nan 0.000 0.453 65 G N -0.581 108.134 108.800 -0.143 0.000 2.480 65 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.216 65 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.216 65 G C 1.732 176.516 174.900 -0.194 0.000 1.200 65 G CA 1.956 46.979 45.100 -0.128 0.000 0.782 65 G HN 0.479 nan 8.290 nan 0.000 0.554 66 T N 1.070 115.539 114.554 -0.143 0.000 2.720 66 T HA -0.058 4.292 4.350 -0.000 0.000 0.268 66 T C 2.648 177.217 174.700 -0.219 0.000 1.037 66 T CA 2.315 64.332 62.100 -0.138 0.000 1.144 66 T CB -0.556 68.258 68.868 -0.090 0.000 0.864 66 T HN 0.404 nan 8.240 nan 0.000 0.444 67 A N 2.408 125.046 122.820 -0.303 0.000 1.917 67 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 67 A C 2.432 179.632 177.584 -0.640 0.000 1.182 67 A CA 1.932 53.728 52.037 -0.402 0.000 0.633 67 A CB -0.832 17.907 19.000 -0.435 0.000 0.819 67 A HN 0.453 nan 8.150 nan 0.000 0.448 68 R N -0.221 119.709 120.500 -0.950 0.000 2.127 68 R HA -0.201 4.139 4.340 -0.000 0.000 0.228 68 R C 2.463 178.625 176.300 -0.229 0.000 1.125 68 R CA 2.112 57.730 56.100 -0.803 0.000 0.904 68 R CB -1.336 28.694 30.300 -0.450 0.000 0.831 68 R HN 0.477 nan 8.270 nan 0.000 0.431 69 A N 2.167 124.894 122.820 -0.155 0.000 1.896 69 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 69 A C 2.345 179.909 177.584 -0.033 0.000 1.206 69 A CA 1.814 53.816 52.037 -0.058 0.000 0.647 69 A CB -0.972 17.993 19.000 -0.058 0.000 0.828 69 A HN 0.408 nan 8.150 nan 0.000 0.455 70 L N -0.377 120.805 121.223 -0.068 0.000 1.944 70 L HA -0.176 4.164 4.340 -0.000 0.000 0.218 70 L C 2.482 179.364 176.870 0.020 0.000 1.075 70 L CA 2.131 56.951 54.840 -0.033 0.000 0.767 70 L CB -1.084 40.942 42.059 -0.055 0.000 0.890 70 L HN 0.363 nan 8.230 nan 0.000 0.434 71 L N 0.409 121.654 121.223 0.038 0.000 2.089 71 L HA -0.305 4.035 4.340 -0.000 0.000 0.213 71 L C 2.452 179.403 176.870 0.135 0.000 1.079 71 L CA 2.193 57.117 54.840 0.139 0.000 0.758 71 L CB -1.653 40.627 42.059 0.368 0.000 0.891 71 L HN 0.600 nan 8.230 nan 0.000 0.433 72 N N -0.503 118.272 118.700 0.126 0.000 2.331 72 N HA -0.169 4.571 4.740 -0.000 0.000 0.180 72 N C 2.010 177.592 175.510 0.119 0.000 1.019 72 N CA 1.239 54.356 53.050 0.113 0.000 0.881 72 N CB 0.276 38.823 38.487 0.101 0.000 0.972 72 N HN 0.256 nan 8.380 nan 0.000 0.435 73 S N 0.869 116.644 115.700 0.125 0.000 2.370 73 S HA -0.157 4.313 4.470 -0.000 0.000 0.226 73 S C 2.117 176.890 174.600 0.289 0.000 1.033 73 S CA 1.408 59.736 58.200 0.213 0.000 1.011 73 S CB -0.168 63.086 63.200 0.091 0.000 0.852 73 S HN 0.386 nan 8.310 nan 0.000 0.457 74 M N 0.744 120.446 119.600 0.170 0.000 2.067 74 M HA -0.058 4.422 4.480 -0.000 0.000 0.260 74 M C 2.141 178.493 176.300 0.087 0.000 1.069 74 M CA 1.553 56.936 55.300 0.138 0.000 1.117 74 M CB -0.928 31.724 32.600 0.086 0.000 1.334 74 M HN 0.163 nan 8.290 nan 0.000 0.407 75 V N 1.248 121.201 119.914 0.065 0.000 2.439 75 V HA -0.256 3.864 4.120 -0.000 0.000 0.253 75 V C 2.403 178.482 176.094 -0.025 0.000 1.074 75 V CA 1.384 63.695 62.300 0.019 0.000 1.076 75 V CB -0.974 30.864 31.823 0.026 0.000 0.664 75 V HN 0.407 nan 8.190 nan 0.000 0.461 76 I N 1.026 121.583 120.570 -0.022 0.000 2.235 76 I HA -0.003 4.167 4.170 -0.000 0.000 0.241 76 I C 2.743 178.588 176.117 -0.453 0.000 1.085 76 I CA 1.778 62.960 61.300 -0.195 0.000 1.378 76 I CB -2.147 35.774 38.000 -0.132 0.000 1.076 76 I HN 0.337 nan 8.210 nan 0.000 0.415 77 G N 1.782 110.311 108.800 -0.452 0.000 2.442 77 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.219 77 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.219 77 G C 1.548 176.340 174.900 -0.181 0.000 1.141 77 G CA 1.283 46.141 45.100 -0.403 0.000 0.763 77 G HN 0.408 nan 8.290 nan 0.000 0.554 78 V N -1.743 118.114 119.914 -0.095 0.000 3.623 78 V HA 0.266 4.386 4.120 -0.000 0.000 0.274 78 V C 1.459 177.505 176.094 -0.080 0.000 1.244 78 V CA 1.487 63.751 62.300 -0.059 0.000 1.182 78 V CB -0.488 31.321 31.823 -0.024 0.000 0.925 78 V HN 0.176 nan 8.190 nan 0.000 0.462 79 T N -0.523 113.952 114.554 -0.132 0.000 3.447 79 T HA 0.257 4.607 4.350 -0.000 0.000 0.218 79 T C 0.950 175.570 174.700 -0.134 0.000 0.972 79 T CA 0.227 62.256 62.100 -0.118 0.000 1.264 79 T CB 0.246 69.042 68.868 -0.120 0.000 1.284 79 T HN 0.345 nan 8.240 nan 0.000 0.361 80 E N 1.171 121.252 120.200 -0.197 0.000 2.585 80 E HA 0.399 4.749 4.350 -0.000 0.000 0.206 80 E C 0.982 177.443 176.600 -0.232 0.000 1.007 80 E CA 0.106 56.401 56.400 -0.175 0.000 1.028 80 E CB 0.358 29.970 29.700 -0.147 0.000 1.087 80 E HN 0.624 nan 8.360 nan 0.000 0.455 81 G N 1.331 109.962 108.800 -0.281 0.000 2.582 81 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.288 81 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.288 81 G C -0.274 174.324 174.900 -0.502 0.000 1.247 81 G CA 0.132 45.078 45.100 -0.257 0.000 0.972 81 G HN 0.234 nan 8.290 nan 0.000 0.557 82 F N 0.269 120.218 119.950 -0.002 0.000 2.641 82 F HA 0.578 5.105 4.527 -0.000 0.000 0.308 82 F C 1.130 176.931 175.800 0.001 0.000 1.105 82 F CA 0.133 58.133 58.000 -0.001 0.000 0.964 82 F CB 1.539 40.538 39.000 -0.002 0.000 1.294 82 F HN 1.020 nan 8.300 nan 0.000 0.442 83 T N -0.231 114.481 114.554 0.263 0.000 2.905 83 T HA 0.337 4.687 4.350 -0.000 0.000 0.400 83 T C 0.352 175.120 174.700 0.113 0.000 1.098 83 T CA 0.942 63.125 62.100 0.139 0.000 1.095 83 T CB 0.736 69.671 68.868 0.112 0.000 1.281 83 T HN 0.826 nan 8.240 nan 0.000 0.515 84 K N -1.824 118.626 120.400 0.082 0.000 3.026 84 K HA 0.068 4.388 4.320 -0.000 0.000 0.287 84 K C -0.998 175.656 176.600 0.090 0.000 2.775 84 K CA -0.206 56.129 56.287 0.080 0.000 1.542 84 K CB -0.794 31.747 32.500 0.067 0.000 3.003 84 K HN 0.838 nan 8.250 nan 0.000 0.353 85 K N 2.506 122.948 120.400 0.071 0.000 6.729 85 K HA -0.187 4.133 4.320 -0.000 0.000 0.698 85 K C -0.562 176.095 176.600 0.095 0.000 2.405 85 K CA 1.066 57.394 56.287 0.070 0.000 1.737 85 K CB -1.164 31.375 32.500 0.065 0.000 1.870 85 K HN 0.562 nan 8.250 nan 0.000 0.294 86 L N 2.010 123.267 121.223 0.057 0.000 2.847 86 L HA 0.057 4.397 4.340 -0.000 0.000 0.243 86 L C -0.444 176.426 176.870 -0.000 0.000 0.978 86 L CA -0.368 54.492 54.840 0.032 0.000 1.030 86 L CB 1.219 43.282 42.059 0.007 0.000 1.351 86 L HN 0.806 nan 8.230 nan 0.000 0.512 87 Q N 3.145 122.949 119.800 0.006 0.000 2.241 87 Q HA 0.677 5.017 4.340 -0.000 0.000 0.254 87 Q C -0.902 175.096 176.000 -0.003 0.000 0.917 87 Q CA -0.910 54.894 55.803 0.001 0.000 0.919 87 Q CB 2.198 30.939 28.738 0.006 0.000 1.237 87 Q HN 0.484 nan 8.270 nan 0.000 0.434 88 L N 1.151 122.378 121.223 0.006 0.000 2.399 88 L HA 0.708 5.048 4.340 -0.000 0.000 0.265 88 L C -0.306 176.573 176.870 0.016 0.000 1.089 88 L CA -0.595 54.269 54.840 0.038 0.000 0.802 88 L CB 0.836 42.945 42.059 0.084 0.000 1.180 88 L HN 0.596 nan 8.230 nan 0.000 0.454 89 V N -0.467 119.454 119.914 0.011 0.000 5.548 89 V HA 0.930 5.049 4.120 -0.000 0.000 0.276 89 V C 1.115 176.904 176.094 -0.509 0.000 1.512 89 V CA -0.041 62.178 62.300 -0.136 0.000 0.718 89 V CB -0.149 31.622 31.823 -0.087 0.000 1.393 89 V HN 1.401 nan 8.190 nan 0.000 0.415 90 G N -0.529 107.845 108.800 -0.709 0.000 2.645 90 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.246 90 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.246 90 G C 0.347 174.753 174.900 -0.824 0.000 1.322 90 G CA 0.878 45.148 45.100 -1.382 0.000 0.898 90 G HN 1.617 nan 8.290 nan 0.000 0.573 91 V N -2.519 117.002 119.914 -0.654 0.000 3.945 91 V HA 0.704 4.824 4.120 -0.000 0.000 0.196 91 V C 2.656 178.755 176.094 0.009 0.000 1.110 91 V CA 1.630 63.822 62.300 -0.180 0.000 1.411 91 V CB -0.645 31.151 31.823 -0.045 0.000 1.707 91 V HN 2.166 nan 8.190 nan 0.000 0.477 92 G N -1.493 107.406 108.800 0.165 0.000 3.028 92 G HA2 0.008 3.968 3.960 -0.000 0.000 0.205 92 G HA3 0.008 3.968 3.960 -0.000 0.000 0.205 92 G C 0.819 175.895 174.900 0.293 0.000 1.182 92 G CA 0.295 45.509 45.100 0.190 0.000 0.860 92 G HN 0.665 nan 8.290 nan 0.000 0.507 93 Y N 0.997 121.306 120.300 0.015 0.000 2.159 93 Y HA -0.041 4.509 4.550 -0.000 0.000 0.263 93 Y C 1.814 177.702 175.900 -0.019 0.000 1.082 93 Y CA 0.520 58.621 58.100 0.000 0.000 1.072 93 Y CB -0.178 38.281 38.460 -0.002 0.000 1.003 93 Y HN 0.376 nan 8.280 nan 0.000 0.474 94 R N 0.205 120.812 120.500 0.179 0.000 3.309 94 R HA -0.178 4.161 4.340 -0.000 0.000 0.660 94 R C -0.943 175.375 176.300 0.030 0.000 0.248 94 R CA 0.335 56.478 56.100 0.072 0.000 2.024 94 R CB -1.463 28.866 30.300 0.048 0.000 0.815 94 R HN 0.411 nan 8.270 nan 0.000 0.641 95 A N -0.101 122.722 122.820 0.005 0.000 3.120 95 A HA 0.952 5.272 4.320 -0.000 0.000 0.213 95 A C 0.344 177.917 177.584 -0.019 0.000 1.202 95 A CA 0.082 52.106 52.037 -0.021 0.000 0.876 95 A CB 0.952 19.935 19.000 -0.029 0.000 1.456 95 A HN 1.697 nan 8.150 nan 0.000 0.530 96 A N -3.118 119.687 122.820 -0.026 0.000 1.461 96 A HA 0.500 4.820 4.320 -0.000 0.000 0.209 96 A C 0.039 177.609 177.584 -0.023 0.000 1.769 96 A CA 0.892 52.917 52.037 -0.020 0.000 1.456 96 A CB -0.501 18.488 19.000 -0.020 0.000 1.363 96 A HN 1.947 nan 8.150 nan 0.000 0.395 97 V N 1.470 121.365 119.914 -0.031 0.000 4.438 97 V HA -0.175 3.945 4.120 -0.000 0.000 0.425 97 V C -0.360 175.719 176.094 -0.024 0.000 0.682 97 V CA 1.677 63.957 62.300 -0.032 0.000 1.725 97 V CB -1.612 30.192 31.823 -0.030 0.000 2.088 97 V HN 0.640 nan 8.190 nan 0.000 0.484 98 K N 3.749 124.135 120.400 -0.024 0.000 2.901 98 K HA 0.589 4.908 4.320 -0.000 0.000 0.199 98 K C 0.898 177.487 176.600 -0.018 0.000 1.140 98 K CA 0.208 56.485 56.287 -0.017 0.000 1.030 98 K CB 1.334 33.827 32.500 -0.013 0.000 1.437 98 K HN 1.205 nan 8.250 nan 0.000 0.552 99 G N 2.146 110.934 108.800 -0.021 0.000 3.110 99 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.238 99 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.238 99 G C 0.236 175.119 174.900 -0.029 0.000 1.647 99 G CA 0.076 45.164 45.100 -0.021 0.000 1.146 99 G HN 0.486 nan 8.290 nan 0.000 0.545 100 N N 1.136 119.816 118.700 -0.033 0.000 2.205 100 N HA 0.217 4.957 4.740 -0.000 0.000 0.201 100 N C 0.912 176.382 175.510 -0.068 0.000 1.128 100 N CA 1.353 54.374 53.050 -0.048 0.000 0.867 100 N CB 0.545 39.007 38.487 -0.041 0.000 0.996 100 N HN 1.507 nan 8.380 nan 0.000 0.503 101 V N -1.465 118.417 119.914 -0.054 0.000 2.975 101 V HA 0.645 4.765 4.120 -0.000 0.000 0.318 101 V C -0.053 176.007 176.094 -0.058 0.000 1.077 101 V CA -1.065 61.200 62.300 -0.058 0.000 1.000 101 V CB 1.795 33.600 31.823 -0.030 0.000 1.066 101 V HN -0.048 nan 8.190 nan 0.000 0.452 102 I N 2.590 123.125 120.570 -0.059 0.000 2.495 102 I HA 0.329 4.499 4.170 -0.000 0.000 0.277 102 I C 0.085 176.164 176.117 -0.063 0.000 1.045 102 I CA -0.208 61.054 61.300 -0.064 0.000 1.135 102 I CB 1.074 39.024 38.000 -0.084 0.000 1.241 102 I HN 0.867 nan 8.210 nan 0.000 0.469 103 N N 7.622 126.292 118.700 -0.050 0.000 2.438 103 N HA 0.259 4.999 4.740 -0.000 0.000 0.267 103 N C -1.222 174.244 175.510 -0.073 0.000 1.222 103 N CA 0.116 53.136 53.050 -0.051 0.000 0.930 103 N CB 0.812 39.280 38.487 -0.030 0.000 1.083 103 N HN 0.522 nan 8.380 nan 0.000 0.476 104 L N 2.023 123.182 121.223 -0.107 0.000 2.323 104 L HA 0.386 4.726 4.340 -0.000 0.000 0.265 104 L C -0.167 176.610 176.870 -0.156 0.000 1.012 104 L CA -0.680 54.075 54.840 -0.142 0.000 0.820 104 L CB 2.175 44.102 42.059 -0.220 0.000 1.334 104 L HN 0.491 nan 8.230 nan 0.000 0.427 105 S N 2.196 117.812 115.700 -0.139 0.000 2.606 105 S HA 0.311 4.781 4.470 -0.000 0.000 0.156 105 S C -0.382 174.153 174.600 -0.109 0.000 1.308 105 S CA -0.523 57.614 58.200 -0.106 0.000 1.228 105 S CB 0.118 63.306 63.200 -0.020 0.000 1.568 105 S HN 0.384 nan 8.310 nan 0.000 0.397 106 L N 1.960 123.007 121.223 -0.293 0.000 2.388 106 L HA 0.322 4.662 4.340 -0.000 0.000 0.252 106 L C 1.577 178.256 176.870 -0.318 0.000 1.357 106 L CA -0.019 54.476 54.840 -0.575 0.000 1.214 106 L CB -1.284 40.379 42.059 -0.660 0.000 1.392 106 L HN 0.696 nan 8.230 nan 0.000 0.432 107 G N 0.532 109.271 108.800 -0.101 0.000 2.382 107 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.259 107 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.259 107 G C 0.325 175.323 174.900 0.162 0.000 1.009 107 G CA -0.099 45.051 45.100 0.084 0.000 0.625 107 G HN 0.349 nan 8.290 nan 0.000 0.541 108 F N 1.998 121.881 119.950 -0.112 0.000 2.628 108 F HA 0.308 4.835 4.527 -0.000 0.000 0.362 108 F C 2.018 177.834 175.800 0.027 0.000 1.148 108 F CA 0.233 58.203 58.000 -0.049 0.000 1.352 108 F CB 0.775 39.691 39.000 -0.140 0.000 1.081 108 F HN 0.232 nan 8.300 nan 0.000 0.605 109 S N 1.858 117.700 115.700 0.237 0.000 2.803 109 S HA 0.048 4.518 4.470 -0.000 0.000 0.226 109 S C -0.120 174.672 174.600 0.319 0.000 0.962 109 S CA 0.480 58.802 58.200 0.203 0.000 0.968 109 S CB -1.292 61.970 63.200 0.103 0.000 0.786 109 S HN 0.812 nan 8.310 nan 0.000 0.527 110 H N -3.144 116.001 119.070 0.125 0.000 2.951 110 H HA 0.459 5.015 4.556 -0.000 0.000 0.292 110 H C -3.704 171.685 175.328 0.101 0.000 1.412 110 H CA -1.665 54.441 56.048 0.097 0.000 1.206 110 H CB -0.342 29.469 29.762 0.082 0.000 1.862 110 H HN -0.058 nan 8.280 nan 0.000 0.502 111 P HA 0.148 nan 4.420 nan 0.000 0.281 111 P C 0.348 177.500 177.300 -0.247 0.000 1.274 111 P CA 0.005 63.038 63.100 -0.112 0.000 0.794 111 P CB 0.792 32.489 31.700 -0.005 0.000 1.201 112 V N -2.857 116.972 119.914 -0.141 0.000 4.763 112 V HA 0.157 4.277 4.120 -0.000 0.000 0.146 112 V C -0.894 175.190 176.094 -0.017 0.000 1.198 112 V CA 0.106 62.344 62.300 -0.104 0.000 1.220 112 V CB -0.649 31.085 31.823 -0.148 0.000 1.571 112 V HN 0.506 nan 8.190 nan 0.000 0.595 113 D N 1.589 121.967 120.400 -0.036 0.000 4.248 113 D HA -0.163 4.477 4.640 -0.000 0.000 0.248 113 D C -0.345 175.986 176.300 0.052 0.000 1.056 113 D CA 0.685 54.681 54.000 -0.005 0.000 1.191 113 D CB -0.798 40.007 40.800 0.008 0.000 0.870 113 D HN 0.763 nan 8.370 nan 0.000 0.410 114 H N 1.830 120.828 119.070 -0.120 0.000 2.580 114 H HA 0.210 4.766 4.556 -0.000 0.000 0.322 114 H C 0.555 175.841 175.328 -0.071 0.000 1.082 114 H CA -0.687 55.293 56.048 -0.112 0.000 1.383 114 H CB 1.014 30.622 29.762 -0.256 0.000 1.450 114 H HN 0.200 nan 8.280 nan 0.000 0.505 115 Q N 5.475 125.252 119.800 -0.038 0.000 2.274 115 Q HA 0.166 4.506 4.340 -0.000 0.000 0.256 115 Q C -1.441 174.358 176.000 -0.335 0.000 0.927 115 Q CA -0.853 54.863 55.803 -0.146 0.000 0.939 115 Q CB 1.499 30.223 28.738 -0.025 0.000 1.201 115 Q HN 0.440 nan 8.270 nan 0.000 0.426 116 L N 6.020 127.084 121.223 -0.264 0.000 2.349 116 L HA 0.322 4.662 4.340 -0.000 0.000 0.275 116 L C -1.461 175.336 176.870 -0.123 0.000 1.115 116 L CA -1.334 53.366 54.840 -0.234 0.000 0.820 116 L CB 0.242 42.202 42.059 -0.166 0.000 1.135 116 L HN 0.555 nan 8.230 nan 0.000 0.445 117 P HA -0.087 nan 4.420 nan 0.000 0.207 117 P C 0.156 177.438 177.300 -0.030 0.000 0.993 117 P CA 1.720 64.795 63.100 -0.041 0.000 0.885 117 P CB 0.371 32.057 31.700 -0.023 0.000 0.600 118 A N -3.002 119.807 122.820 -0.018 0.000 1.594 118 A HA 0.349 4.669 4.320 -0.000 0.000 0.200 118 A C 1.780 179.362 177.584 -0.003 0.000 1.674 118 A CA 0.540 52.571 52.037 -0.011 0.000 1.272 118 A CB -0.996 18.002 19.000 -0.004 0.000 1.157 118 A HN 0.279 nan 8.150 nan 0.000 0.486 119 G N 0.360 109.164 108.800 0.006 0.000 3.229 119 G HA2 0.373 4.333 3.960 -0.000 0.000 0.214 119 G HA3 0.373 4.333 3.960 -0.000 0.000 0.214 119 G C 0.233 175.148 174.900 0.025 0.000 1.256 119 G CA 1.117 46.228 45.100 0.019 0.000 1.042 119 G HN 0.734 nan 8.290 nan 0.000 0.497 120 I N -0.962 119.614 120.570 0.010 0.000 2.743 120 I HA 0.494 4.664 4.170 -0.000 0.000 0.292 120 I C -1.827 174.284 176.117 -0.010 0.000 1.343 120 I CA -0.310 60.996 61.300 0.010 0.000 1.038 120 I CB 2.089 40.093 38.000 0.006 0.000 1.311 120 I HN -0.149 nan 8.210 nan 0.000 0.426 121 T N 6.490 121.041 114.554 -0.005 0.000 3.109 121 T HA 0.705 5.055 4.350 -0.000 0.000 0.311 121 T C -0.003 174.689 174.700 -0.012 0.000 1.011 121 T CA -0.157 61.933 62.100 -0.017 0.000 1.026 121 T CB 1.564 70.425 68.868 -0.012 0.000 1.047 121 T HN 0.833 nan 8.240 nan 0.000 0.448 122 A N 2.490 125.295 122.820 -0.025 0.000 2.529 122 A HA 0.906 5.226 4.320 -0.000 0.000 0.269 122 A C -0.001 177.574 177.584 -0.016 0.000 1.509 122 A CA -0.234 51.791 52.037 -0.019 0.000 0.857 122 A CB 0.580 19.561 19.000 -0.032 0.000 1.531 122 A HN 0.664 nan 8.150 nan 0.000 0.541 123 E N -2.424 117.767 120.200 -0.014 0.000 2.388 123 E HA 0.250 4.600 4.350 -0.000 0.000 0.282 123 E C -2.168 174.425 176.600 -0.012 0.000 1.026 123 E CA -0.416 55.977 56.400 -0.012 0.000 0.820 123 E CB 1.838 31.535 29.700 -0.006 0.000 1.226 123 E HN 0.561 nan 8.360 nan 0.000 0.432 124 C N 5.845 125.137 119.300 -0.013 0.000 2.376 124 C HA 0.400 4.860 4.460 -0.000 0.000 0.341 124 C C -1.398 173.588 174.990 -0.007 0.000 1.106 124 C CA -1.815 57.196 59.018 -0.012 0.000 1.631 124 C CB -0.957 26.774 27.740 -0.016 0.000 1.649 124 C HN 0.534 nan 8.230 nan 0.000 0.456 125 P HA -0.049 nan 4.420 nan 0.000 0.208 125 P C 0.458 177.757 177.300 -0.002 0.000 1.189 125 P CA 1.521 64.619 63.100 -0.002 0.000 0.931 125 P CB 0.063 31.764 31.700 0.000 0.000 0.783 126 T N -0.465 114.088 114.554 -0.002 0.000 2.928 126 T HA 0.085 4.435 4.350 -0.000 0.000 0.284 126 T C 0.985 175.684 174.700 -0.002 0.000 1.008 126 T CA -0.464 61.635 62.100 -0.002 0.000 1.057 126 T CB 1.221 70.088 68.868 -0.002 0.000 1.018 126 T HN 0.137 nan 8.240 nan 0.000 0.493 127 Q N 1.488 121.288 119.800 -0.001 0.000 2.173 127 Q HA -0.186 4.154 4.340 -0.000 0.000 0.208 127 Q C 1.371 177.373 176.000 0.003 0.000 0.989 127 Q CA 1.945 57.748 55.803 0.001 0.000 0.872 127 Q CB -0.189 28.551 28.738 0.003 0.000 0.909 127 Q HN 0.825 nan 8.270 nan 0.000 0.420 128 T N -2.529 112.026 114.554 0.001 0.000 3.243 128 T HA 0.358 4.708 4.350 -0.000 0.000 0.264 128 T C -0.441 174.259 174.700 0.000 0.000 1.000 128 T CA -0.536 61.566 62.100 0.003 0.000 0.901 128 T CB 0.324 69.189 68.868 -0.004 0.000 1.083 128 T HN 0.161 nan 8.240 nan 0.000 0.559 129 E N 0.737 120.936 120.200 -0.002 0.000 2.272 129 E HA 0.693 5.043 4.350 -0.000 0.000 0.269 129 E C -1.229 175.368 176.600 -0.005 0.000 0.877 129 E CA -0.884 55.515 56.400 -0.002 0.000 0.755 129 E CB 2.490 32.190 29.700 0.001 0.000 1.192 129 E HN 0.370 nan 8.360 nan 0.000 0.422 130 I N 1.407 121.974 120.570 -0.005 0.000 2.722 130 I HA 0.385 4.555 4.170 -0.000 0.000 0.295 130 I C -1.101 175.018 176.117 0.004 0.000 1.161 130 I CA -1.195 60.099 61.300 -0.009 0.000 1.032 130 I CB 2.357 40.342 38.000 -0.025 0.000 1.244 130 I HN 0.253 nan 8.210 nan 0.000 0.421 131 V N 3.702 123.620 119.914 0.005 0.000 2.559 131 V HA 0.426 4.546 4.120 -0.000 0.000 0.289 131 V C -0.431 175.673 176.094 0.017 0.000 1.036 131 V CA -0.831 61.481 62.300 0.020 0.000 0.887 131 V CB 1.253 33.089 31.823 0.022 0.000 1.022 131 V HN 0.658 nan 8.190 nan 0.000 0.442 132 L N 1.202 122.440 121.223 0.025 0.000 2.462 132 L HA 0.543 4.883 4.340 -0.000 0.000 0.283 132 L C 0.328 177.220 176.870 0.037 0.000 1.166 132 L CA -0.208 54.644 54.840 0.020 0.000 0.964 132 L CB -0.396 41.675 42.059 0.021 0.000 1.294 132 L HN 0.584 nan 8.230 nan 0.000 0.449 133 K N 4.006 124.424 120.400 0.029 0.000 2.336 133 K HA 0.428 4.747 4.320 -0.000 0.000 0.290 133 K C 0.638 177.268 176.600 0.050 0.000 1.067 133 K CA 0.036 56.348 56.287 0.041 0.000 0.962 133 K CB 0.743 33.256 32.500 0.022 0.000 1.008 133 K HN 0.835 nan 8.250 nan 0.000 0.467 134 G N 0.722 109.576 108.800 0.091 0.000 2.887 134 G HA2 0.551 4.511 3.960 -0.000 0.000 0.277 134 G HA3 0.551 4.511 3.960 -0.000 0.000 0.277 134 G C -0.158 174.835 174.900 0.155 0.000 1.346 134 G CA -0.598 44.566 45.100 0.107 0.000 1.058 134 G HN 0.500 nan 8.290 nan 0.000 0.535 135 A N -1.348 121.579 122.820 0.179 0.000 2.456 135 A HA 0.521 4.841 4.320 -0.000 0.000 0.237 135 A C 0.070 177.891 177.584 0.396 0.000 1.217 135 A CA 0.596 52.750 52.037 0.195 0.000 0.962 135 A CB 0.429 19.483 19.000 0.090 0.000 1.079 135 A HN 0.541 nan 8.150 nan 0.000 0.536 136 D N -0.973 119.642 120.400 0.358 0.000 2.947 136 D HA 0.379 5.019 4.640 -0.000 0.000 0.224 136 D C 0.665 176.866 176.300 -0.165 0.000 1.230 136 D CA -0.470 53.645 54.000 0.192 0.000 0.871 136 D CB 1.340 42.197 40.800 0.096 0.000 1.671 136 D HN -0.009 nan 8.370 nan 0.000 0.507 137 K N 1.410 121.434 120.400 -0.626 0.000 1.965 137 K HA -0.200 4.120 4.320 -0.000 0.000 0.218 137 K C 1.672 178.120 176.600 -0.252 0.000 1.048 137 K CA 0.813 56.746 56.287 -0.591 0.000 0.960 137 K CB -0.267 31.832 32.500 -0.668 0.000 0.732 137 K HN 0.472 nan 8.250 nan 0.000 0.444 138 Q N 1.233 120.921 119.800 -0.187 0.000 2.207 138 Q HA -0.264 4.076 4.340 -0.000 0.000 0.215 138 Q C 2.122 178.086 176.000 -0.060 0.000 1.006 138 Q CA 2.452 58.196 55.803 -0.099 0.000 0.903 138 Q CB -0.340 28.358 28.738 -0.068 0.000 0.947 138 Q HN 0.248 nan 8.270 nan 0.000 0.414 139 V N 1.103 120.987 119.914 -0.050 0.000 2.223 139 V HA -0.295 3.825 4.120 -0.000 0.000 0.244 139 V C 2.497 178.585 176.094 -0.010 0.000 1.045 139 V CA 2.038 64.329 62.300 -0.016 0.000 1.000 139 V CB -0.967 30.856 31.823 0.000 0.000 0.635 139 V HN 0.579 nan 8.190 nan 0.000 0.445 140 I N 0.876 121.434 120.570 -0.020 0.000 2.208 140 I HA -0.055 4.115 4.170 -0.000 0.000 0.245 140 I C 2.388 178.513 176.117 0.012 0.000 1.097 140 I CA 2.206 63.507 61.300 0.001 0.000 1.363 140 I CB -1.641 36.362 38.000 0.006 0.000 1.051 140 I HN 0.183 nan 8.210 nan 0.000 0.413 141 G N -0.301 108.481 108.800 -0.030 0.000 2.499 141 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.221 141 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.221 141 G C 1.535 176.460 174.900 0.042 0.000 1.109 141 G CA 1.146 46.237 45.100 -0.016 0.000 0.749 141 G HN 0.478 nan 8.290 nan 0.000 0.568 142 Q N 0.379 120.202 119.800 0.038 0.000 1.922 142 Q HA -0.056 4.284 4.340 -0.000 0.000 0.201 142 Q C 2.986 179.048 176.000 0.105 0.000 0.979 142 Q CA 2.022 57.863 55.803 0.063 0.000 0.841 142 Q CB -0.872 27.895 28.738 0.049 0.000 0.903 142 Q HN 0.404 nan 8.270 nan 0.000 0.431 143 V N -0.373 119.606 119.914 0.109 0.000 2.370 143 V HA -0.269 3.851 4.120 -0.000 0.000 0.252 143 V C 2.176 178.353 176.094 0.138 0.000 1.068 143 V CA 2.209 64.609 62.300 0.166 0.000 1.061 143 V CB -1.979 29.897 31.823 0.089 0.000 0.656 143 V HN 0.389 nan 8.190 nan 0.000 0.455 144 A N 0.762 123.664 122.820 0.136 0.000 1.948 144 A HA -0.082 4.238 4.320 -0.000 0.000 0.220 144 A C 2.483 180.176 177.584 0.181 0.000 1.177 144 A CA 2.932 55.090 52.037 0.202 0.000 0.636 144 A CB -1.039 18.169 19.000 0.347 0.000 0.815 144 A HN 1.003 nan 8.150 nan 0.000 0.449 145 A N 0.198 123.141 122.820 0.205 0.000 1.825 145 A HA -0.167 4.153 4.320 -0.000 0.000 0.214 145 A C 1.817 179.446 177.584 0.076 0.000 1.206 145 A CA 1.596 53.737 52.037 0.175 0.000 0.609 145 A CB -0.812 18.280 19.000 0.154 0.000 0.851 145 A HN 0.526 nan 8.150 nan 0.000 0.445 146 D N 0.340 120.795 120.400 0.091 0.000 2.177 146 D HA -0.238 4.402 4.640 -0.000 0.000 0.189 146 D C 1.983 178.306 176.300 0.037 0.000 1.002 146 D CA 1.895 55.961 54.000 0.109 0.000 0.845 146 D CB -0.692 40.117 40.800 0.015 0.000 0.960 146 D HN 0.432 nan 8.370 nan 0.000 0.447 147 L N 0.422 121.570 121.223 -0.125 0.000 2.064 147 L HA -0.264 4.076 4.340 -0.000 0.000 0.216 147 L C 2.582 179.342 176.870 -0.183 0.000 1.077 147 L CA 2.004 56.700 54.840 -0.241 0.000 0.766 147 L CB -0.544 41.439 42.059 -0.128 0.000 0.890 147 L HN 0.121 nan 8.230 nan 0.000 0.435 148 R N -0.006 120.387 120.500 -0.178 0.000 2.254 148 R HA 0.156 4.496 4.340 -0.000 0.000 0.195 148 R C 1.978 178.239 176.300 -0.064 0.000 0.957 148 R CA 0.952 56.920 56.100 -0.220 0.000 1.024 148 R CB -0.541 29.417 30.300 -0.570 0.000 0.952 148 R HN 0.139 nan 8.270 nan 0.000 0.484 149 A N 0.275 123.112 122.820 0.029 0.000 1.968 149 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 149 A C 1.105 178.752 177.584 0.106 0.000 1.169 149 A CA 0.544 52.625 52.037 0.074 0.000 0.638 149 A CB -0.695 18.356 19.000 0.085 0.000 0.812 149 A HN 0.379 nan 8.150 nan 0.000 0.446 150 Y N -1.067 119.162 120.300 -0.119 0.000 2.736 150 Y HA -0.028 4.522 4.550 -0.000 0.000 0.298 150 Y C 2.206 178.043 175.900 -0.105 0.000 1.156 150 Y CA 1.462 59.467 58.100 -0.157 0.000 1.384 150 Y CB -0.204 38.081 38.460 -0.292 0.000 0.976 150 Y HN 0.418 nan 8.280 nan 0.000 0.556 151 R N -1.284 119.264 120.500 0.080 0.000 5.145 151 R HA 0.181 4.521 4.340 -0.000 0.000 0.050 151 R C -0.738 175.607 176.300 0.075 0.000 0.753 151 R CA 0.357 56.501 56.100 0.074 0.000 1.635 151 R CB 0.198 30.517 30.300 0.031 0.000 1.308 151 R HN -0.060 nan 8.270 nan 0.000 0.414 152 R N 0.614 121.148 120.500 0.056 0.000 1.282 152 R HA -0.076 4.264 4.340 -0.000 0.000 0.415 152 R C -2.929 173.419 176.300 0.079 0.000 1.333 152 R CA 0.542 56.669 56.100 0.045 0.000 1.160 152 R CB -1.249 29.075 30.300 0.039 0.000 3.395 152 R HN 0.251 nan 8.270 nan 0.000 0.494 153 P HA -0.026 nan 4.420 nan 0.000 0.263 153 P C -0.473 176.875 177.300 0.081 0.000 1.175 153 P CA 0.447 63.597 63.100 0.083 0.000 0.761 153 P CB 0.474 32.208 31.700 0.057 0.000 0.794 154 E N 5.186 125.447 120.200 0.102 0.000 2.242 154 E HA 0.218 4.568 4.350 -0.000 0.000 0.275 154 E C -2.395 174.250 176.600 0.075 0.000 1.002 154 E CA -2.491 53.977 56.400 0.115 0.000 0.841 154 E CB 0.662 30.469 29.700 0.179 0.000 1.109 154 E HN 0.210 nan 8.360 nan 0.000 0.394 155 P HA -0.006 nan 4.420 nan 0.000 0.261 155 P C -0.582 176.513 177.300 -0.342 0.000 1.297 155 P CA 0.865 63.866 63.100 -0.165 0.000 0.757 155 P CB -0.531 31.029 31.700 -0.233 0.000 1.149 156 Y N -1.998 118.315 120.300 0.022 0.000 2.682 156 Y HA 0.300 4.850 4.550 -0.000 0.000 0.251 156 Y C 1.578 177.488 175.900 0.016 0.000 1.172 156 Y CA -0.061 58.050 58.100 0.018 0.000 1.186 156 Y CB 0.706 39.177 38.460 0.019 0.000 1.216 156 Y HN -0.173 nan 8.280 nan 0.000 0.540 157 K N -1.444 119.021 120.400 0.109 0.000 2.963 157 K HA 0.316 4.636 4.320 -0.000 0.000 0.284 157 K C 0.807 177.432 176.600 0.041 0.000 2.944 157 K CA 1.018 57.347 56.287 0.071 0.000 1.586 157 K CB -0.232 32.315 32.500 0.079 0.000 3.161 157 K HN -0.009 nan 8.250 nan 0.000 0.322 158 G N 1.152 109.983 108.800 0.052 0.000 2.870 158 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.216 158 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.216 158 G C -1.188 173.739 174.900 0.045 0.000 0.973 158 G CA -0.086 45.037 45.100 0.039 0.000 0.807 158 G HN 0.090 nan 8.290 nan 0.000 0.573 159 K N 1.218 121.649 120.400 0.052 0.000 2.437 159 K HA 0.438 4.758 4.320 -0.000 0.000 0.277 159 K C 0.727 177.474 176.600 0.244 0.000 1.073 159 K CA 1.111 57.430 56.287 0.054 0.000 1.105 159 K CB 0.385 32.936 32.500 0.085 0.000 0.881 159 K HN 1.075 nan 8.250 nan 0.000 0.475 160 G N 0.549 109.541 108.800 0.320 0.000 2.369 160 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.307 160 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.307 160 G C -1.390 173.625 174.900 0.190 0.000 1.327 160 G CA -1.165 44.156 45.100 0.368 0.000 0.963 160 G HN 0.270 nan 8.290 nan 0.000 0.590 161 V N 2.415 122.391 119.914 0.103 0.000 2.372 161 V HA 0.491 4.611 4.120 -0.000 0.000 0.261 161 V C 0.871 176.915 176.094 -0.083 0.000 1.055 161 V CA -0.241 62.058 62.300 -0.001 0.000 0.930 161 V CB 0.335 32.122 31.823 -0.060 0.000 1.031 161 V HN 0.870 nan 8.190 nan 0.000 0.479 162 R N 4.167 124.627 120.500 -0.067 0.000 2.732 162 R HA 0.467 4.807 4.340 -0.000 0.000 0.278 162 R C -0.675 175.571 176.300 -0.091 0.000 0.976 162 R CA -0.655 55.396 56.100 -0.081 0.000 0.963 162 R CB 1.091 31.398 30.300 0.013 0.000 1.150 162 R HN 0.385 nan 8.270 nan 0.000 0.478 163 Y N 0.866 121.178 120.300 0.021 0.000 2.190 163 Y HA 0.000 4.550 4.550 -0.000 0.000 0.405 163 Y C 2.070 177.978 175.900 0.013 0.000 1.262 163 Y CA 1.131 59.239 58.100 0.015 0.000 1.867 163 Y CB -0.138 38.329 38.460 0.011 0.000 1.579 163 Y HN 0.849 nan 8.280 nan 0.000 0.726 164 A N -0.055 122.901 122.820 0.227 0.000 1.839 164 A HA -0.117 4.203 4.320 -0.000 0.000 0.213 164 A C 0.326 177.963 177.584 0.088 0.000 1.274 164 A CA 1.730 53.836 52.037 0.115 0.000 0.608 164 A CB -0.808 18.244 19.000 0.087 0.000 0.920 164 A HN 0.673 nan 8.150 nan 0.000 0.465 165 D N -0.149 120.293 120.400 0.070 0.000 2.485 165 D HA 0.366 5.006 4.640 -0.000 0.000 0.229 165 D C -0.080 176.250 176.300 0.050 0.000 1.101 165 D CA -0.357 53.672 54.000 0.048 0.000 0.906 165 D CB 0.415 41.232 40.800 0.028 0.000 1.019 165 D HN 0.428 nan 8.370 nan 0.000 0.516 166 E N 1.839 122.078 120.200 0.066 0.000 2.518 166 E HA 0.318 4.668 4.350 -0.000 0.000 0.241 166 E C 0.601 177.227 176.600 0.044 0.000 0.899 166 E CA -0.616 55.824 56.400 0.067 0.000 0.888 166 E CB -0.172 29.602 29.700 0.124 0.000 1.426 166 E HN 0.084 nan 8.360 nan 0.000 0.401 167 V N -1.580 118.359 119.914 0.042 0.000 2.504 167 V HA 0.153 4.273 4.120 -0.000 0.000 0.215 167 V C 1.126 177.233 176.094 0.022 0.000 1.123 167 V CA 0.484 62.799 62.300 0.025 0.000 1.143 167 V CB -1.263 30.572 31.823 0.019 0.000 0.743 167 V HN 0.574 nan 8.190 nan 0.000 0.494 168 V N 0.654 120.581 119.914 0.022 0.000 6.356 168 V HA -0.241 3.878 4.120 -0.000 0.000 0.325 168 V C 1.662 177.753 176.094 -0.004 0.000 0.504 168 V CA 1.046 63.354 62.300 0.014 0.000 0.668 168 V CB -2.427 29.410 31.823 0.023 0.000 0.306 168 V HN 0.731 nan 8.190 nan 0.000 0.878 169 R N 1.340 121.831 120.500 -0.015 0.000 2.097 169 R HA -0.018 4.322 4.340 -0.000 0.000 0.236 169 R C 1.225 177.497 176.300 -0.046 0.000 1.135 169 R CA 1.634 57.717 56.100 -0.028 0.000 0.934 169 R CB -0.304 29.976 30.300 -0.033 0.000 0.846 169 R HN 1.523 nan 8.270 nan 0.000 0.431 170 T N -0.818 113.690 114.554 -0.076 0.000 0.582 170 T HA -0.158 4.192 4.350 -0.000 0.000 0.769 170 T C -0.447 174.171 174.700 -0.137 0.000 0.992 170 T CA 0.105 62.130 62.100 -0.125 0.000 4.053 170 T CB -0.345 68.482 68.868 -0.069 0.000 2.289 170 T HN 0.048 nan 8.240 nan 0.000 0.395 171 K N 2.835 123.098 120.400 -0.229 0.000 2.210 171 K HA 0.477 4.797 4.320 -0.000 0.000 0.236 171 K C 1.271 177.789 176.600 -0.136 0.000 1.016 171 K CA -0.556 55.632 56.287 -0.165 0.000 0.913 171 K CB 0.964 33.368 32.500 -0.160 0.000 1.141 171 K HN 0.993 nan 8.250 nan 0.000 0.462 172 E N -0.131 120.046 120.200 -0.038 0.000 2.435 172 E HA 0.284 4.634 4.350 -0.000 0.000 0.254 172 E C -0.674 176.011 176.600 0.142 0.000 1.289 172 E CA -0.598 55.827 56.400 0.042 0.000 0.983 172 E CB 0.365 30.087 29.700 0.037 0.000 1.010 172 E HN 0.413 nan 8.360 nan 0.000 0.509 173 A N 1.522 124.454 122.820 0.186 0.000 2.260 173 A HA 0.155 4.475 4.320 -0.000 0.000 0.312 173 A C 0.081 177.746 177.584 0.136 0.000 1.321 173 A CA -0.739 51.444 52.037 0.243 0.000 0.928 173 A CB 0.486 19.574 19.000 0.146 0.000 1.158 173 A HN 0.519 nan 8.150 nan 0.000 0.542 174 K N 2.677 123.166 120.400 0.147 0.000 2.530 174 K HA -0.014 4.305 4.320 -0.000 0.000 0.280 174 K C -0.776 175.854 176.600 0.050 0.000 1.004 174 K CA 0.611 56.948 56.287 0.083 0.000 1.071 174 K CB 0.314 32.864 32.500 0.082 0.000 0.876 174 K HN 0.492 nan 8.250 nan 0.000 0.487 175 K N 4.286 124.708 120.400 0.035 0.000 2.394 175 K HA 0.216 4.536 4.320 -0.000 0.000 0.260 175 K C -0.513 176.096 176.600 0.016 0.000 0.967 175 K CA -0.755 55.545 56.287 0.022 0.000 0.855 175 K CB 1.564 34.076 32.500 0.020 0.000 1.101 175 K HN 0.576 nan 8.250 nan 0.000 0.433 176 K N 0.000 120.407 120.400 0.011 0.000 2.780 176 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 176 K CA 0.000 56.292 56.287 0.009 0.000 0.838 176 K CB 0.000 32.504 32.500 0.007 0.000 1.064 176 K HN 0.000 nan 8.250 nan 0.000 0.543