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 3e1b_1_3 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 0.000 174.596 174.600 -0.007 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 2 R N 1.758 122.255 120.500 -0.005 0.000 2.370 2 R HA 0.227 4.567 4.340 0.000 0.000 0.309 2 R C -0.177 176.126 176.300 0.004 0.000 1.059 2 R CA -0.021 56.079 56.100 -0.001 0.000 0.981 2 R CB 0.405 30.705 30.300 0.001 0.000 0.972 2 R HN 0.043 nan 8.270 nan 0.000 0.437 3 V N 4.504 124.423 119.914 0.009 0.000 2.070 3 V HA -0.061 4.059 4.120 0.000 0.000 0.239 3 V C 1.704 177.808 176.094 0.016 0.000 1.472 3 V CA 0.568 62.875 62.300 0.013 0.000 1.453 3 V CB -0.404 31.431 31.823 0.020 0.000 1.503 3 V HN 0.945 nan 8.190 nan 0.000 0.501 4 A N 3.509 126.335 122.820 0.011 0.000 1.927 4 A HA -0.229 4.091 4.320 0.000 0.000 0.220 4 A C 1.748 179.340 177.584 0.012 0.000 1.185 4 A CA 1.449 53.492 52.037 0.012 0.000 0.639 4 A CB -0.264 18.740 19.000 0.007 0.000 0.820 4 A HN 0.635 nan 8.150 nan 0.000 0.451 5 K N 0.130 120.534 120.400 0.006 0.000 2.243 5 K HA 0.373 4.694 4.320 0.000 0.000 0.232 5 K C 0.604 177.204 176.600 0.000 0.000 1.237 5 K CA 0.301 56.588 56.287 -0.001 0.000 1.161 5 K CB -0.262 32.231 32.500 -0.012 0.000 1.505 5 K HN 0.373 nan 8.250 nan 0.000 0.271 6 A N 2.890 125.720 122.820 0.017 0.000 2.009 6 A HA 0.199 4.519 4.320 0.000 0.000 0.197 6 A C -1.786 175.823 177.584 0.043 0.000 1.471 6 A CA -0.246 51.812 52.037 0.035 0.000 0.973 6 A CB -0.132 18.902 19.000 0.055 0.000 1.020 6 A HN 0.508 nan 8.150 nan 0.000 0.476 7 P HA 0.288 nan 4.420 nan 0.000 0.273 7 P C -0.754 176.566 177.300 0.033 0.000 1.428 7 P CA 0.238 63.363 63.100 0.042 0.000 0.995 7 P CB 0.799 32.521 31.700 0.037 0.000 1.286 8 V N 5.091 125.029 119.914 0.040 0.000 2.324 8 V HA -0.041 4.079 4.120 0.000 0.000 0.244 8 V C 1.161 177.269 176.094 0.024 0.000 1.144 8 V CA -0.254 62.061 62.300 0.025 0.000 1.158 8 V CB 0.537 32.378 31.823 0.030 0.000 1.254 8 V HN 0.355 nan 8.190 nan 0.000 0.492 9 V N 7.255 127.181 119.914 0.020 0.000 2.397 9 V HA 0.211 4.331 4.120 0.000 0.000 0.262 9 V C 0.507 176.606 176.094 0.009 0.000 1.047 9 V CA 0.295 62.607 62.300 0.021 0.000 1.003 9 V CB 1.478 33.314 31.823 0.021 0.000 1.037 9 V HN 0.591 nan 8.190 nan 0.000 0.480 10 V N 10.151 130.065 119.914 0.001 0.000 2.763 10 V HA 0.280 4.400 4.120 0.000 0.000 0.306 10 V C -1.384 174.706 176.094 -0.006 0.000 1.059 10 V CA -0.930 61.356 62.300 -0.024 0.000 1.138 10 V CB 1.096 32.870 31.823 -0.082 0.000 0.940 10 V HN 0.999 nan 8.190 nan 0.000 0.489 11 P HA 0.394 nan 4.420 nan 0.000 0.273 11 P C -0.767 176.535 177.300 0.003 0.000 1.250 11 P CA -0.219 62.879 63.100 -0.003 0.000 0.793 11 P CB 0.469 32.166 31.700 -0.006 0.000 1.011 12 A N 0.199 123.022 122.820 0.005 0.000 2.257 12 A HA 0.544 4.865 4.320 0.000 0.000 0.289 12 A C 1.098 178.686 177.584 0.008 0.000 1.095 12 A CA -0.009 52.035 52.037 0.010 0.000 0.836 12 A CB -0.711 18.294 19.000 0.008 0.000 1.111 12 A HN 0.850 nan 8.150 nan 0.000 0.497 13 G N -1.304 107.503 108.800 0.011 0.000 2.283 13 G HA2 0.018 3.978 3.960 0.000 0.000 0.280 13 G HA3 0.018 3.978 3.960 0.000 0.000 0.280 13 G C 0.230 175.135 174.900 0.008 0.000 1.029 13 G CA 0.888 45.994 45.100 0.009 0.000 0.840 13 G HN 2.108 nan 8.290 nan 0.000 0.505 14 V N -4.367 115.553 119.914 0.010 0.000 3.158 14 V HA 0.914 5.035 4.120 0.000 0.000 0.315 14 V C -0.500 175.602 176.094 0.014 0.000 1.148 14 V CA -1.373 60.932 62.300 0.008 0.000 1.042 14 V CB 2.457 34.280 31.823 -0.000 0.000 1.101 14 V HN 0.061 nan 8.190 nan 0.000 0.448 15 D N 0.842 121.249 120.400 0.012 0.000 2.440 15 D HA 0.480 5.120 4.640 0.000 0.000 0.252 15 D C -1.017 175.289 176.300 0.010 0.000 1.180 15 D CA -0.088 53.923 54.000 0.018 0.000 0.894 15 D CB 1.730 42.542 40.800 0.020 0.000 1.111 15 D HN 0.514 nan 8.370 nan 0.000 0.544 16 V N 4.755 124.671 119.914 0.003 0.000 2.353 16 V HA 0.287 4.408 4.120 0.000 0.000 0.264 16 V C 0.491 176.590 176.094 0.009 0.000 1.049 16 V CA -0.484 61.804 62.300 -0.019 0.000 0.896 16 V CB 0.764 32.527 31.823 -0.100 0.000 1.025 16 V HN 0.235 nan 8.190 nan 0.000 0.475 17 K N 6.508 126.915 120.400 0.012 0.000 2.414 17 K HA 0.518 4.838 4.320 0.000 0.000 0.251 17 K C -0.460 176.152 176.600 0.020 0.000 1.037 17 K CA -0.346 55.954 56.287 0.023 0.000 0.980 17 K CB 1.506 34.018 32.500 0.019 0.000 1.280 17 K HN 0.755 nan 8.250 nan 0.000 0.451 18 I N -0.060 120.526 120.570 0.028 0.000 2.353 18 I HA 0.267 4.437 4.170 0.000 0.000 0.293 18 I C 0.180 176.307 176.117 0.016 0.000 0.992 18 I CA -0.374 60.941 61.300 0.023 0.000 1.268 18 I CB 1.015 39.037 38.000 0.036 0.000 1.387 18 I HN 0.497 nan 8.210 nan 0.000 0.478 19 N N 4.674 123.377 118.700 0.006 0.000 2.599 19 N HA 0.186 4.926 4.740 0.000 0.000 0.309 19 N C 0.921 176.423 175.510 -0.014 0.000 1.743 19 N CA 0.561 53.610 53.050 -0.002 0.000 0.918 19 N CB 0.818 39.306 38.487 0.001 0.000 1.339 19 N HN 1.163 nan 8.380 nan 0.000 0.493 20 G N 1.654 110.441 108.800 -0.022 0.000 3.718 20 G HA2 -0.450 3.510 3.960 0.000 0.000 0.224 20 G HA3 -0.450 3.510 3.960 0.000 0.000 0.224 20 G C 0.750 175.613 174.900 -0.062 0.000 1.328 20 G CA 0.985 46.059 45.100 -0.044 0.000 0.974 20 G HN 0.533 nan 8.290 nan 0.000 0.579 21 Q N -0.073 119.700 119.800 -0.045 0.000 2.226 21 Q HA 0.445 4.785 4.340 0.000 0.000 0.199 21 Q C 1.198 177.186 176.000 -0.019 0.000 0.945 21 Q CA 1.126 56.904 55.803 -0.042 0.000 0.861 21 Q CB 0.328 29.045 28.738 -0.034 0.000 0.953 21 Q HN 0.824 nan 8.270 nan 0.000 0.490 22 V N 1.843 121.753 119.914 -0.008 0.000 2.417 22 V HA 0.386 4.506 4.120 0.000 0.000 0.291 22 V C -0.790 175.311 176.094 0.011 0.000 1.024 22 V CA -0.677 61.627 62.300 0.006 0.000 0.861 22 V CB 1.528 33.354 31.823 0.005 0.000 0.985 22 V HN 0.244 nan 8.190 nan 0.000 0.436 23 I N 6.325 126.908 120.570 0.022 0.000 2.377 23 I HA 0.556 4.726 4.170 0.000 0.000 0.293 23 I C -0.187 175.942 176.117 0.020 0.000 0.987 23 I CA 0.247 61.561 61.300 0.024 0.000 1.185 23 I CB 1.852 39.875 38.000 0.037 0.000 1.341 23 I HN 0.822 nan 8.210 nan 0.000 0.455 24 T N 7.693 122.257 114.554 0.016 0.000 2.924 24 T HA 0.662 5.012 4.350 0.000 0.000 0.291 24 T C -1.044 173.663 174.700 0.012 0.000 1.045 24 T CA -0.574 61.534 62.100 0.014 0.000 1.015 24 T CB 1.497 70.373 68.868 0.013 0.000 1.103 24 T HN 0.569 nan 8.240 nan 0.000 0.496 25 I N 2.144 122.721 120.570 0.012 0.000 2.692 25 I HA 0.519 4.689 4.170 0.000 0.000 0.293 25 I C -1.145 174.979 176.117 0.012 0.000 1.200 25 I CA -0.835 60.470 61.300 0.009 0.000 1.036 25 I CB 1.938 39.941 38.000 0.005 0.000 1.258 25 I HN 0.582 nan 8.210 nan 0.000 0.421 26 K N 4.688 125.095 120.400 0.011 0.000 2.130 26 K HA 0.817 5.137 4.320 0.000 0.000 0.268 26 K C -0.319 176.288 176.600 0.010 0.000 0.983 26 K CA -0.468 55.826 56.287 0.012 0.000 0.893 26 K CB 1.880 34.387 32.500 0.011 0.000 1.066 26 K HN 0.820 nan 8.250 nan 0.000 0.450 27 G N 0.776 109.582 108.800 0.011 0.000 2.441 27 G HA2 0.074 4.034 3.960 0.000 0.000 0.294 27 G HA3 0.074 4.034 3.960 0.000 0.000 0.294 27 G C -0.276 174.627 174.900 0.006 0.000 1.393 27 G CA -0.750 44.354 45.100 0.008 0.000 0.796 27 G HN 0.504 nan 8.290 nan 0.000 0.494 28 K N -0.621 119.779 120.400 0.002 0.000 2.127 28 K HA -0.167 4.153 4.320 0.000 0.000 0.208 28 K C 1.763 178.364 176.600 0.002 0.000 1.047 28 K CA 2.152 58.438 56.287 -0.001 0.000 0.927 28 K CB -0.045 32.451 32.500 -0.008 0.000 0.716 28 K HN 0.377 nan 8.250 nan 0.000 0.450 29 N N -1.022 117.681 118.700 0.005 0.000 2.336 29 N HA 0.091 4.831 4.740 0.000 0.000 0.189 29 N C 0.176 175.696 175.510 0.017 0.000 1.113 29 N CA 0.550 53.606 53.050 0.010 0.000 0.858 29 N CB 1.455 39.949 38.487 0.012 0.000 0.970 29 N HN 0.334 nan 8.380 nan 0.000 0.471 30 G N 0.327 109.136 108.800 0.016 0.000 2.301 30 G HA2 -0.107 3.854 3.960 0.000 0.000 0.194 30 G HA3 -0.107 3.854 3.960 0.000 0.000 0.194 30 G C -1.648 173.263 174.900 0.019 0.000 1.266 30 G CA -0.431 44.679 45.100 0.017 0.000 1.210 30 G HN 0.265 nan 8.290 nan 0.000 0.524 31 E N -0.544 119.668 120.200 0.020 0.000 2.369 31 E HA 0.772 5.123 4.350 0.000 0.000 0.270 31 E C -0.944 175.670 176.600 0.023 0.000 0.909 31 E CA -1.025 55.386 56.400 0.020 0.000 0.775 31 E CB 2.519 32.228 29.700 0.016 0.000 1.270 31 E HN 1.475 nan 8.360 nan 0.000 0.445 32 L N -2.024 119.213 121.223 0.022 0.000 2.720 32 L HA 0.724 5.064 4.340 0.000 0.000 0.261 32 L C -0.814 176.067 176.870 0.018 0.000 1.046 32 L CA -0.678 54.175 54.840 0.022 0.000 0.886 32 L CB 1.665 43.740 42.059 0.027 0.000 1.493 32 L HN 0.626 nan 8.230 nan 0.000 0.407 33 T N -0.773 113.791 114.554 0.017 0.000 2.906 33 T HA 0.878 5.228 4.350 0.000 0.000 0.295 33 T C -1.039 173.670 174.700 0.016 0.000 1.075 33 T CA -0.695 61.414 62.100 0.016 0.000 1.005 33 T CB 2.193 71.069 68.868 0.014 0.000 1.136 33 T HN 0.715 nan 8.240 nan 0.000 0.498 34 R N 0.216 120.728 120.500 0.020 0.000 2.584 34 R HA 0.647 4.987 4.340 0.000 0.000 0.276 34 R C -1.061 175.256 176.300 0.028 0.000 1.046 34 R CA -0.432 55.682 56.100 0.023 0.000 0.906 34 R CB 2.144 32.461 30.300 0.028 0.000 1.215 34 R HN 0.718 nan 8.270 nan 0.000 0.449 35 T N 3.121 117.689 114.554 0.024 0.000 2.925 35 T HA 0.698 5.048 4.350 0.000 0.000 0.285 35 T C -0.844 173.875 174.700 0.033 0.000 1.021 35 T CA -0.539 61.575 62.100 0.022 0.000 1.042 35 T CB 0.570 69.445 68.868 0.012 0.000 1.037 35 T HN 0.337 nan 8.240 nan 0.000 0.481 36 L N 3.174 124.414 121.223 0.028 0.000 2.341 36 L HA 0.537 4.877 4.340 0.000 0.000 0.267 36 L C 0.752 177.626 176.870 0.006 0.000 1.009 36 L CA -1.287 53.575 54.840 0.037 0.000 0.819 36 L CB 1.653 43.733 42.059 0.035 0.000 1.323 36 L HN 0.611 nan 8.230 nan 0.000 0.425 37 N N 0.742 119.446 118.700 0.007 0.000 2.344 37 N HA -0.113 4.627 4.740 0.000 0.000 0.236 37 N C 0.011 175.494 175.510 -0.045 0.000 1.279 37 N CA 0.382 53.424 53.050 -0.015 0.000 0.882 37 N CB 1.148 39.631 38.487 -0.006 0.000 1.110 37 N HN 0.711 nan 8.380 nan 0.000 0.436 38 D N 1.286 121.655 120.400 -0.052 0.000 2.348 38 D HA 0.171 4.811 4.640 0.000 0.000 0.211 38 D C 1.559 177.801 176.300 -0.098 0.000 0.998 38 D CA 0.546 54.506 54.000 -0.066 0.000 0.873 38 D CB 0.089 40.860 40.800 -0.048 0.000 0.925 38 D HN 0.586 nan 8.370 nan 0.000 0.524 39 A N -0.005 122.748 122.820 -0.111 0.000 1.986 39 A HA 0.006 4.326 4.320 0.000 0.000 0.220 39 A C 1.268 178.733 177.584 -0.199 0.000 1.171 39 A CA 1.664 53.604 52.037 -0.161 0.000 0.640 39 A CB -0.483 18.418 19.000 -0.164 0.000 0.811 39 A HN 0.241 nan 8.150 nan 0.000 0.451 40 V N -4.211 115.586 119.914 -0.195 0.000 3.164 40 V HA 0.797 4.918 4.120 0.000 0.000 0.313 40 V C -1.130 174.781 176.094 -0.305 0.000 1.188 40 V CA -1.168 60.959 62.300 -0.288 0.000 1.058 40 V CB 1.818 33.441 31.823 -0.333 0.000 1.110 40 V HN 0.327 nan 8.190 nan 0.000 0.453 41 E N 0.334 120.270 120.200 -0.440 0.000 2.308 41 E HA 0.547 4.897 4.350 0.000 0.000 0.275 41 E C -1.421 174.940 176.600 -0.399 0.000 0.890 41 E CA -0.929 55.270 56.400 -0.334 0.000 0.754 41 E CB 2.546 32.108 29.700 -0.230 0.000 1.207 41 E HN 0.878 nan 8.360 nan 0.000 0.426 42 V N 0.345 120.134 119.914 -0.208 0.000 2.408 42 V HA 0.527 4.647 4.120 0.000 0.000 0.267 42 V C -0.132 175.939 176.094 -0.037 0.000 1.047 42 V CA -0.351 61.901 62.300 -0.080 0.000 0.937 42 V CB 0.115 31.942 31.823 0.006 0.000 0.999 42 V HN 0.611 nan 8.190 nan 0.000 0.472 43 K N 2.329 122.727 120.400 -0.003 0.000 2.430 43 K HA 0.661 4.982 4.320 0.000 0.000 0.268 43 K C -1.532 175.142 176.600 0.124 0.000 1.043 43 K CA -1.096 55.217 56.287 0.043 0.000 0.899 43 K CB 2.088 34.591 32.500 0.006 0.000 1.472 43 K HN 0.837 nan 8.250 nan 0.000 0.451 44 H N 0.246 119.319 119.070 0.006 0.000 3.181 44 H HA 0.570 5.126 4.556 0.000 0.000 0.331 44 H C -1.818 173.516 175.328 0.010 0.000 0.988 44 H CA -0.543 55.513 56.048 0.014 0.000 1.449 44 H CB 0.880 30.650 29.762 0.014 0.000 1.749 44 H HN 0.716 nan 8.280 nan 0.000 0.501 45 A N 3.132 126.039 122.820 0.144 0.000 2.352 45 A HA 0.410 4.731 4.320 0.000 0.000 0.299 45 A C 0.945 178.539 177.584 0.017 0.000 1.160 45 A CA -0.000 52.039 52.037 0.003 0.000 0.933 45 A CB 0.451 19.470 19.000 0.032 0.000 1.387 45 A HN 0.805 nan 8.150 nan 0.000 0.487 46 D N 0.455 120.844 120.400 -0.018 0.000 2.472 46 D HA -0.370 4.270 4.640 0.000 0.000 0.194 46 D C 0.932 177.281 176.300 0.081 0.000 1.023 46 D CA 2.635 56.635 54.000 0.001 0.000 0.869 46 D CB -0.697 40.105 40.800 0.003 0.000 0.997 46 D HN 0.776 nan 8.370 nan 0.000 0.463 47 N N -1.935 116.819 118.700 0.091 0.000 2.254 47 N HA 0.027 4.767 4.740 0.000 0.000 0.190 47 N C -0.181 175.393 175.510 0.107 0.000 1.107 47 N CA 0.356 53.461 53.050 0.092 0.000 0.869 47 N CB 0.862 39.382 38.487 0.056 0.000 0.983 47 N HN 0.304 nan 8.380 nan 0.000 0.487 48 T N -0.024 114.619 114.554 0.148 0.000 2.903 48 T HA 0.427 4.777 4.350 0.000 0.000 0.299 48 T C -1.521 173.261 174.700 0.137 0.000 1.093 48 T CA -0.915 61.252 62.100 0.112 0.000 1.002 48 T CB 1.003 69.926 68.868 0.092 0.000 1.127 48 T HN 0.112 nan 8.240 nan 0.000 0.488 49 L N 4.743 126.001 121.223 0.057 0.000 2.314 49 L HA 0.332 4.672 4.340 0.000 0.000 0.275 49 L C 1.024 177.960 176.870 0.111 0.000 1.068 49 L CA -0.876 53.995 54.840 0.051 0.000 0.894 49 L CB 0.673 42.722 42.059 -0.017 0.000 1.275 49 L HN 0.822 nan 8.230 nan 0.000 0.432 50 T N -0.739 113.883 114.554 0.113 0.000 3.826 50 T HA 0.101 4.451 4.350 0.000 0.000 0.239 50 T C -0.015 174.741 174.700 0.093 0.000 1.007 50 T CA -0.314 61.848 62.100 0.103 0.000 1.171 50 T CB -0.747 68.163 68.868 0.069 0.000 1.153 50 T HN 0.184 nan 8.240 nan 0.000 0.854 51 F N 2.587 122.541 119.950 0.006 0.000 2.553 51 F HA 0.472 4.999 4.527 0.000 0.000 0.356 51 F C 1.194 176.989 175.800 -0.008 0.000 1.142 51 F CA 1.587 59.584 58.000 -0.004 0.000 1.322 51 F CB 0.046 39.043 39.000 -0.004 0.000 1.126 51 F HN 1.013 nan 8.300 nan 0.000 0.599 52 G N 4.394 112.934 108.800 -0.433 0.000 2.340 52 G HA2 0.185 4.146 3.960 0.000 0.000 0.282 52 G HA3 0.185 4.146 3.960 0.000 0.000 0.282 52 G C -3.289 171.416 174.900 -0.324 0.000 1.312 52 G CA -0.848 44.147 45.100 -0.176 0.000 0.942 52 G HN 0.536 nan 8.290 nan 0.000 0.495 53 P HA 0.638 nan 4.420 nan 0.000 0.280 53 P C -0.091 176.976 177.300 -0.388 0.000 1.272 53 P CA -0.308 62.536 63.100 -0.427 0.000 0.819 53 P CB 2.506 33.758 31.700 -0.746 0.000 1.122 54 R N -0.664 119.599 120.500 -0.395 0.000 2.568 54 R HA 0.253 4.593 4.340 0.000 0.000 0.254 54 R C -0.202 175.938 176.300 -0.268 0.000 0.925 54 R CA 0.583 56.517 56.100 -0.275 0.000 1.025 54 R CB 0.450 30.625 30.300 -0.208 0.000 1.428 54 R HN 0.416 nan 8.270 nan 0.000 0.573 55 D N -1.485 118.696 120.400 -0.366 0.000 2.374 55 D HA 0.324 4.964 4.640 0.000 0.000 0.239 55 D C -0.085 176.024 176.300 -0.318 0.000 0.991 55 D CA -0.557 53.283 54.000 -0.268 0.000 0.960 55 D CB 1.780 42.459 40.800 -0.201 0.000 1.284 55 D HN 0.217 nan 8.370 nan 0.000 0.512 56 G N 0.480 109.266 108.800 -0.023 0.000 3.496 56 G HA2 0.295 4.255 3.960 0.000 0.000 0.273 56 G HA3 0.295 4.255 3.960 0.000 0.000 0.273 56 G C -0.402 174.773 174.900 0.459 0.000 1.279 56 G CA 0.161 45.380 45.100 0.198 0.000 1.041 56 G HN 0.405 nan 8.290 nan 0.000 0.539 57 Y N -4.687 115.743 120.300 0.217 0.000 2.638 57 Y HA 0.656 5.206 4.550 0.000 0.000 0.335 57 Y C 1.096 177.238 175.900 0.403 0.000 1.155 57 Y CA -0.895 57.395 58.100 0.316 0.000 1.046 57 Y CB 0.825 39.377 38.460 0.152 0.000 1.303 57 Y HN 0.049 nan 8.280 nan 0.000 0.460 58 A N 1.191 124.326 122.820 0.526 0.000 1.909 58 A HA -0.337 3.983 4.320 0.000 0.000 0.221 58 A C 1.571 179.296 177.584 0.235 0.000 1.223 58 A CA 2.868 55.124 52.037 0.365 0.000 0.658 58 A CB -1.304 17.843 19.000 0.244 0.000 0.831 58 A HN 1.029 nan 8.150 nan 0.000 0.462 59 D N -1.159 119.303 120.400 0.103 0.000 2.133 59 D HA -0.117 4.523 4.640 0.000 0.000 0.192 59 D C 2.026 178.301 176.300 -0.042 0.000 1.001 59 D CA 1.944 55.952 54.000 0.012 0.000 0.844 59 D CB -0.455 40.326 40.800 -0.032 0.000 0.944 59 D HN 0.437 nan 8.370 nan 0.000 0.447 60 G N -0.583 108.111 108.800 -0.177 0.000 2.408 60 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 60 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 60 G C 1.395 176.246 174.900 -0.081 0.000 1.150 60 G CA 0.317 45.302 45.100 -0.191 0.000 0.776 60 G HN 0.295 nan 8.290 nan 0.000 0.542 61 W N 0.814 122.071 121.300 -0.072 0.000 2.381 61 W HA 0.039 4.699 4.660 0.000 0.000 0.301 61 W C 2.879 179.398 176.519 -0.000 0.000 1.205 61 W CA 0.989 58.322 57.345 -0.018 0.000 1.285 61 W CB -0.633 28.822 29.460 -0.008 0.000 1.133 61 W HN 0.317 nan 8.180 nan 0.000 0.521 62 A N 0.972 123.929 122.820 0.230 0.000 2.131 62 A HA -0.248 4.072 4.320 0.000 0.000 0.220 62 A C 1.978 179.616 177.584 0.089 0.000 1.158 62 A CA 2.060 54.174 52.037 0.128 0.000 0.665 62 A CB -0.679 18.381 19.000 0.101 0.000 0.795 62 A HN 0.609 nan 8.150 nan 0.000 0.460 63 Q N -1.329 118.517 119.800 0.077 0.000 2.159 63 Q HA 0.293 4.633 4.340 0.000 0.000 0.194 63 Q C 2.222 178.291 176.000 0.115 0.000 0.968 63 Q CA 0.799 56.644 55.803 0.069 0.000 0.837 63 Q CB -0.628 28.133 28.738 0.037 0.000 0.920 63 Q HN 0.325 nan 8.270 nan 0.000 0.485 64 A N 2.031 124.927 122.820 0.127 0.000 1.903 64 A HA -0.174 4.146 4.320 0.000 0.000 0.219 64 A C 2.356 180.098 177.584 0.264 0.000 1.191 64 A CA 1.949 54.130 52.037 0.240 0.000 0.638 64 A CB -1.657 17.398 19.000 0.092 0.000 0.823 64 A HN 0.610 nan 8.150 nan 0.000 0.451 65 G N -2.573 106.344 108.800 0.194 0.000 2.708 65 G HA2 0.074 4.035 3.960 0.000 0.000 0.210 65 G HA3 0.074 4.035 3.960 0.000 0.000 0.210 65 G C 1.140 176.081 174.900 0.067 0.000 1.141 65 G CA 1.730 46.915 45.100 0.141 0.000 0.788 65 G HN 0.601 nan 8.290 nan 0.000 0.531 66 T N -1.822 112.763 114.554 0.051 0.000 3.048 66 T HA 0.378 4.728 4.350 0.000 0.000 0.254 66 T C 2.378 177.049 174.700 -0.049 0.000 0.942 66 T CA 1.222 63.320 62.100 -0.004 0.000 0.931 66 T CB -0.252 68.620 68.868 0.007 0.000 1.220 66 T HN 0.191 nan 8.240 nan 0.000 0.503 67 A N 2.334 125.149 122.820 -0.007 0.000 2.178 67 A HA 0.018 4.338 4.320 0.000 0.000 0.218 67 A C 2.187 179.519 177.584 -0.420 0.000 1.157 67 A CA 1.572 53.584 52.037 -0.042 0.000 0.689 67 A CB -0.736 18.359 19.000 0.159 0.000 0.787 67 A HN 0.742 nan 8.150 nan 0.000 0.465 68 R N -0.499 119.587 120.500 -0.690 0.000 2.159 68 R HA -0.028 4.312 4.340 0.000 0.000 0.237 68 R C 1.720 177.580 176.300 -0.734 0.000 1.131 68 R CA 1.554 56.866 56.100 -1.313 0.000 0.982 68 R CB -0.528 29.443 30.300 -0.548 0.000 0.868 68 R HN 0.293 nan 8.270 nan 0.000 0.453 69 A N 1.137 123.720 122.820 -0.395 0.000 2.178 69 A HA 0.191 4.511 4.320 0.000 0.000 0.211 69 A C 2.051 179.521 177.584 -0.191 0.000 1.157 69 A CA 0.183 52.081 52.037 -0.232 0.000 0.780 69 A CB -0.081 18.828 19.000 -0.152 0.000 0.828 69 A HN 0.299 nan 8.150 nan 0.000 0.476 70 L N -0.604 120.494 121.223 -0.209 0.000 2.313 70 L HA -0.018 4.322 4.340 0.000 0.000 0.214 70 L C 1.970 178.777 176.870 -0.105 0.000 1.119 70 L CA 0.429 55.186 54.840 -0.139 0.000 0.809 70 L CB -0.448 41.543 42.059 -0.113 0.000 0.933 70 L HN 0.350 nan 8.230 nan 0.000 0.449 71 L N -0.027 121.131 121.223 -0.109 0.000 2.353 71 L HA -0.179 4.161 4.340 0.000 0.000 0.220 71 L C 2.141 178.997 176.870 -0.024 0.000 1.133 71 L CA 1.013 55.821 54.840 -0.053 0.000 0.798 71 L CB -0.704 41.326 42.059 -0.048 0.000 0.922 71 L HN 0.406 nan 8.230 nan 0.000 0.445 72 N N -0.074 118.606 118.700 -0.034 0.000 2.080 72 N HA -0.177 4.563 4.740 0.000 0.000 0.189 72 N C 1.966 177.521 175.510 0.074 0.000 1.036 72 N CA 1.587 54.647 53.050 0.017 0.000 0.846 72 N CB 0.051 38.537 38.487 -0.002 0.000 1.015 72 N HN 0.032 nan 8.380 nan 0.000 0.423 73 S N -0.016 115.652 115.700 -0.054 0.000 2.374 73 S HA -0.220 4.250 4.470 0.000 0.000 0.227 73 S C 1.864 176.499 174.600 0.059 0.000 1.037 73 S CA 1.402 59.487 58.200 -0.191 0.000 1.024 73 S CB -0.362 62.649 63.200 -0.315 0.000 0.861 73 S HN 0.406 nan 8.310 nan 0.000 0.456 74 M N 0.964 120.583 119.600 0.033 0.000 2.062 74 M HA -0.124 4.356 4.480 0.000 0.000 0.259 74 M C 2.268 178.618 176.300 0.083 0.000 1.076 74 M CA 1.947 57.276 55.300 0.049 0.000 1.122 74 M CB -0.350 32.258 32.600 0.014 0.000 1.312 74 M HN 0.340 nan 8.290 nan 0.000 0.412 75 V N -1.143 118.811 119.914 0.066 0.000 2.358 75 V HA -0.208 3.912 4.120 0.000 0.000 0.246 75 V C 2.065 178.197 176.094 0.064 0.000 1.047 75 V CA 1.708 64.037 62.300 0.048 0.000 1.035 75 V CB -1.218 30.616 31.823 0.019 0.000 0.658 75 V HN 0.542 nan 8.190 nan 0.000 0.452 76 I N 2.007 122.642 120.570 0.109 0.000 2.163 76 I HA -0.126 4.044 4.170 0.000 0.000 0.243 76 I C 2.912 179.052 176.117 0.039 0.000 1.085 76 I CA 1.958 63.297 61.300 0.064 0.000 1.347 76 I CB -1.235 36.817 38.000 0.086 0.000 1.044 76 I HN 0.449 nan 8.210 nan 0.000 0.408 77 G N 0.862 109.812 108.800 0.249 0.000 2.469 77 G HA2 -0.251 3.709 3.960 0.000 0.000 0.220 77 G HA3 -0.251 3.709 3.960 0.000 0.000 0.220 77 G C 1.656 176.616 174.900 0.101 0.000 1.136 77 G CA 1.431 46.692 45.100 0.268 0.000 0.759 77 G HN 0.435 nan 8.290 nan 0.000 0.562 78 V N -0.601 119.355 119.914 0.069 0.000 3.461 78 V HA 0.083 4.203 4.120 0.000 0.000 0.267 78 V C 2.460 178.559 176.094 0.008 0.000 1.186 78 V CA 2.093 64.415 62.300 0.035 0.000 1.154 78 V CB -0.555 31.287 31.823 0.032 0.000 0.802 78 V HN 0.463 nan 8.190 nan 0.000 0.474 79 T N -2.083 112.465 114.554 -0.010 0.000 3.010 79 T HA 0.151 4.501 4.350 0.000 0.000 0.252 79 T C 1.412 176.080 174.700 -0.053 0.000 1.047 79 T CA 1.083 63.166 62.100 -0.029 0.000 1.140 79 T CB -0.036 68.814 68.868 -0.030 0.000 0.885 79 T HN 0.599 nan 8.240 nan 0.000 0.464 80 E N 0.130 120.274 120.200 -0.093 0.000 2.702 80 E HA 0.416 4.766 4.350 0.000 0.000 0.225 80 E C 0.902 177.421 176.600 -0.136 0.000 0.942 80 E CA -0.111 56.217 56.400 -0.121 0.000 1.210 80 E CB 1.299 30.901 29.700 -0.163 0.000 1.143 80 E HN 0.643 nan 8.360 nan 0.000 0.544 81 G N 1.352 110.083 108.800 -0.114 0.000 2.804 81 G HA2 -0.266 3.694 3.960 0.000 0.000 0.230 81 G HA3 -0.266 3.694 3.960 0.000 0.000 0.230 81 G C -0.596 174.182 174.900 -0.203 0.000 1.386 81 G CA -0.388 44.682 45.100 -0.049 0.000 0.875 81 G HN 0.100 nan 8.290 nan 0.000 0.557 82 F N -0.259 119.696 119.950 0.008 0.000 2.664 82 F HA 0.844 5.371 4.527 0.000 0.000 0.329 82 F C 0.854 176.664 175.800 0.017 0.000 1.090 82 F CA 0.324 58.330 58.000 0.009 0.000 0.978 82 F CB 2.665 41.670 39.000 0.007 0.000 1.378 82 F HN 1.038 nan 8.300 nan 0.000 0.495 83 T N -1.186 113.528 114.554 0.266 0.000 2.843 83 T HA 0.698 5.048 4.350 0.000 0.000 0.302 83 T C -1.348 173.441 174.700 0.148 0.000 1.232 83 T CA -0.953 61.238 62.100 0.152 0.000 1.009 83 T CB 2.617 71.542 68.868 0.096 0.000 1.254 83 T HN 0.399 nan 8.240 nan 0.000 0.504 84 K N 0.344 120.821 120.400 0.128 0.000 2.430 84 K HA 0.624 4.944 4.320 0.000 0.000 0.268 84 K C -1.146 175.528 176.600 0.123 0.000 1.043 84 K CA -0.890 55.484 56.287 0.146 0.000 0.899 84 K CB 2.581 35.219 32.500 0.231 0.000 1.472 84 K HN 0.693 nan 8.250 nan 0.000 0.451 85 K N 0.766 121.253 120.400 0.145 0.000 2.426 85 K HA 0.610 4.930 4.320 0.000 0.000 0.251 85 K C -1.203 175.461 176.600 0.106 0.000 0.941 85 K CA -0.928 55.420 56.287 0.102 0.000 0.808 85 K CB 1.961 34.509 32.500 0.080 0.000 1.265 85 K HN 0.218 nan 8.250 nan 0.000 0.432 86 L N 1.208 122.449 121.223 0.030 0.000 2.424 86 L HA 0.442 4.783 4.340 0.000 0.000 0.258 86 L C -1.341 175.514 176.870 -0.024 0.000 0.995 86 L CA -0.266 54.554 54.840 -0.034 0.000 0.821 86 L CB 2.384 44.380 42.059 -0.105 0.000 1.383 86 L HN 0.686 nan 8.230 nan 0.000 0.410 87 Q N 1.734 121.511 119.800 -0.039 0.000 2.435 87 Q HA 0.778 5.118 4.340 0.000 0.000 0.282 87 Q C -1.981 173.999 176.000 -0.034 0.000 1.020 87 Q CA -0.716 55.077 55.803 -0.017 0.000 0.820 87 Q CB 2.754 31.497 28.738 0.008 0.000 1.436 87 Q HN 0.513 nan 8.270 nan 0.000 0.395 88 L N -1.450 119.760 121.223 -0.021 0.000 2.654 88 L HA 0.894 5.234 4.340 0.000 0.000 0.257 88 L C -1.533 175.342 176.870 0.007 0.000 1.093 88 L CA -0.960 53.862 54.840 -0.030 0.000 0.903 88 L CB 1.065 43.085 42.059 -0.066 0.000 1.520 88 L HN 0.289 nan 8.230 nan 0.000 0.402 89 V N -0.611 119.318 119.914 0.026 0.000 2.668 89 V HA 0.994 5.114 4.120 0.000 0.000 0.304 89 V C 0.136 176.328 176.094 0.163 0.000 1.071 89 V CA 0.221 62.560 62.300 0.065 0.000 0.894 89 V CB 0.719 32.568 31.823 0.042 0.000 1.008 89 V HN 1.459 nan 8.190 nan 0.000 0.425 90 G N 2.087 110.969 108.800 0.137 0.000 2.335 90 G HA2 0.316 4.276 3.960 0.000 0.000 0.592 90 G HA3 0.316 4.276 3.960 0.000 0.000 0.592 90 G C 0.092 174.944 174.900 -0.081 0.000 1.442 90 G CA 0.099 45.248 45.100 0.081 0.000 0.976 90 G HN 1.645 nan 8.290 nan 0.000 0.652 91 V N -1.175 118.644 119.914 -0.159 0.000 2.759 91 V HA 0.304 4.424 4.120 0.000 0.000 0.256 91 V C 1.983 177.926 176.094 -0.252 0.000 1.080 91 V CA 2.679 64.879 62.300 -0.166 0.000 1.101 91 V CB -0.340 31.408 31.823 -0.125 0.000 0.698 91 V HN 1.970 nan 8.190 nan 0.000 0.477 92 G N -1.202 107.295 108.800 -0.505 0.000 3.371 92 G HA2 0.362 4.322 3.960 0.000 0.000 0.248 92 G HA3 0.362 4.322 3.960 0.000 0.000 0.248 92 G C -0.384 174.147 174.900 -0.616 0.000 1.161 92 G CA -0.095 44.661 45.100 -0.574 0.000 0.796 92 G HN 0.552 nan 8.290 nan 0.000 0.539 93 Y N -0.183 120.095 120.300 -0.036 0.000 2.479 93 Y HA 0.642 5.192 4.550 0.000 0.000 0.338 93 Y C 0.102 175.978 175.900 -0.039 0.000 1.055 93 Y CA -1.991 56.080 58.100 -0.048 0.000 1.023 93 Y CB 1.655 40.073 38.460 -0.071 0.000 1.287 93 Y HN 0.315 nan 8.280 nan 0.000 0.447 94 R N 0.847 121.423 120.500 0.126 0.000 2.692 94 R HA 1.003 5.343 4.340 0.000 0.000 0.269 94 R C -1.920 174.403 176.300 0.039 0.000 1.030 94 R CA -1.297 54.838 56.100 0.058 0.000 0.882 94 R CB 1.729 32.050 30.300 0.034 0.000 1.250 94 R HN 0.707 nan 8.270 nan 0.000 0.465 95 A N 0.939 123.774 122.820 0.024 0.000 2.355 95 A HA 0.952 5.272 4.320 0.000 0.000 0.317 95 A C -0.996 176.599 177.584 0.019 0.000 1.094 95 A CA -0.154 51.892 52.037 0.016 0.000 0.764 95 A CB 1.776 20.780 19.000 0.006 0.000 1.230 95 A HN 1.083 nan 8.150 nan 0.000 0.448 96 A N 0.814 123.647 122.820 0.022 0.000 2.567 96 A HA 0.887 5.207 4.320 0.000 0.000 0.289 96 A C -1.310 176.291 177.584 0.028 0.000 1.177 96 A CA -0.535 51.516 52.037 0.024 0.000 0.694 96 A CB 1.123 20.137 19.000 0.024 0.000 1.292 96 A HN 1.603 nan 8.150 nan 0.000 0.425 97 V N -0.559 119.371 119.914 0.027 0.000 3.147 97 V HA 0.539 4.659 4.120 0.000 0.000 0.306 97 V C -0.465 175.644 176.094 0.026 0.000 1.209 97 V CA -0.651 61.667 62.300 0.030 0.000 1.023 97 V CB 2.401 34.242 31.823 0.029 0.000 1.059 97 V HN 0.941 nan 8.190 nan 0.000 0.435 98 K N 1.282 121.698 120.400 0.027 0.000 2.589 98 K HA 0.496 4.816 4.320 0.000 0.000 0.198 98 K C 0.348 176.959 176.600 0.018 0.000 1.114 98 K CA 0.321 56.621 56.287 0.021 0.000 1.070 98 K CB 1.430 33.943 32.500 0.021 0.000 0.860 98 K HN 1.238 nan 8.250 nan 0.000 0.536 99 G N 2.001 110.813 108.800 0.020 0.000 3.284 99 G HA2 -0.308 3.652 3.960 0.000 0.000 0.665 99 G HA3 -0.308 3.652 3.960 0.000 0.000 0.665 99 G C 0.098 175.009 174.900 0.019 0.000 0.894 99 G CA 0.353 45.464 45.100 0.019 0.000 0.838 99 G HN 0.551 nan 8.290 nan 0.000 0.501 100 N N -2.211 116.502 118.700 0.022 0.000 2.809 100 N HA -0.263 4.477 4.740 0.000 0.000 0.244 100 N C 0.222 175.747 175.510 0.026 0.000 1.018 100 N CA 1.877 54.941 53.050 0.022 0.000 0.917 100 N CB -0.448 38.046 38.487 0.012 0.000 1.130 100 N HN 1.158 nan 8.380 nan 0.000 0.591 101 V N 1.091 121.025 119.914 0.033 0.000 2.686 101 V HA 0.478 4.598 4.120 0.000 0.000 0.306 101 V C 0.005 176.137 176.094 0.063 0.000 1.065 101 V CA -0.703 61.623 62.300 0.043 0.000 0.894 101 V CB 1.913 33.752 31.823 0.026 0.000 1.004 101 V HN 0.066 nan 8.190 nan 0.000 0.424 102 I N 4.036 124.666 120.570 0.100 0.000 2.396 102 I HA 0.401 4.571 4.170 0.000 0.000 0.292 102 I C 0.135 176.309 176.117 0.095 0.000 0.999 102 I CA -0.169 61.187 61.300 0.094 0.000 1.310 102 I CB 1.138 39.197 38.000 0.099 0.000 1.404 102 I HN 0.625 nan 8.210 nan 0.000 0.496 103 N N 6.516 125.255 118.700 0.065 0.000 2.372 103 N HA 0.407 5.147 4.740 0.000 0.000 0.285 103 N C -1.752 173.784 175.510 0.044 0.000 1.008 103 N CA -0.500 52.585 53.050 0.059 0.000 0.880 103 N CB 2.010 40.525 38.487 0.047 0.000 1.239 103 N HN 0.381 nan 8.380 nan 0.000 0.484 104 L N 3.105 124.353 121.223 0.043 0.000 2.490 104 L HA 0.294 4.635 4.340 0.000 0.000 0.256 104 L C -0.428 176.434 176.870 -0.013 0.000 1.089 104 L CA -0.215 54.630 54.840 0.009 0.000 0.916 104 L CB 0.922 42.982 42.059 0.000 0.000 1.188 104 L HN 0.401 nan 8.230 nan 0.000 0.476 105 S N 4.143 119.851 115.700 0.014 0.000 3.716 105 S HA 0.088 4.558 4.470 0.000 0.000 0.254 105 S C 1.124 175.718 174.600 -0.011 0.000 1.209 105 S CA -0.170 58.054 58.200 0.040 0.000 1.026 105 S CB -0.531 62.730 63.200 0.102 0.000 1.625 105 S HN 0.563 nan 8.310 nan 0.000 0.500 106 L N -0.874 120.233 121.223 -0.193 0.000 2.616 106 L HA 0.653 4.993 4.340 0.000 0.000 0.229 106 L C 1.243 177.667 176.870 -0.744 0.000 1.110 106 L CA 0.756 55.348 54.840 -0.414 0.000 0.884 106 L CB -0.277 41.522 42.059 -0.433 0.000 1.115 106 L HN 0.488 nan 8.230 nan 0.000 0.481 107 G N -1.863 106.521 108.800 -0.693 0.000 2.902 107 G HA2 -0.036 3.924 3.960 0.000 0.000 0.215 107 G HA3 -0.036 3.924 3.960 0.000 0.000 0.215 107 G C -0.253 174.289 174.900 -0.596 0.000 0.976 107 G CA -0.392 44.184 45.100 -0.873 0.000 0.794 107 G HN 0.094 nan 8.290 nan 0.000 0.557 108 F N 1.144 120.984 119.950 -0.184 0.000 2.598 108 F HA 0.587 5.114 4.527 0.000 0.000 0.327 108 F C 1.866 177.622 175.800 -0.074 0.000 1.057 108 F CA -0.438 57.500 58.000 -0.104 0.000 0.957 108 F CB 1.536 40.488 39.000 -0.080 0.000 1.278 108 F HN 0.068 nan 8.300 nan 0.000 0.484 109 S N -0.025 115.745 115.700 0.118 0.000 2.381 109 S HA -0.192 4.278 4.470 0.000 0.000 0.230 109 S C 0.371 174.836 174.600 -0.224 0.000 1.052 109 S CA 1.554 59.674 58.200 -0.133 0.000 1.068 109 S CB -0.798 62.225 63.200 -0.296 0.000 0.918 109 S HN 0.628 nan 8.310 nan 0.000 0.448 110 H N 0.792 119.918 119.070 0.094 0.000 2.946 110 H HA 0.585 5.141 4.556 0.000 0.000 0.365 110 H C -2.976 172.393 175.328 0.069 0.000 1.197 110 H CA -2.250 53.841 56.048 0.072 0.000 1.131 110 H CB 0.324 30.121 29.762 0.059 0.000 1.849 110 H HN 0.138 nan 8.280 nan 0.000 0.555 111 P HA 0.083 nan 4.420 nan 0.000 0.271 111 P C -0.210 177.152 177.300 0.104 0.000 1.220 111 P CA -0.326 62.840 63.100 0.109 0.000 0.768 111 P CB 0.484 32.235 31.700 0.084 0.000 0.848 112 V N -0.190 119.782 119.914 0.096 0.000 2.863 112 V HA 0.598 4.718 4.120 0.000 0.000 0.307 112 V C -0.164 176.003 176.094 0.121 0.000 1.061 112 V CA -0.512 61.866 62.300 0.130 0.000 1.024 112 V CB 1.729 33.670 31.823 0.196 0.000 1.049 112 V HN 0.333 nan 8.190 nan 0.000 0.471 113 D N 0.636 121.116 120.400 0.132 0.000 2.696 113 D HA 0.372 5.012 4.640 0.000 0.000 0.251 113 D C -1.532 174.841 176.300 0.121 0.000 1.188 113 D CA -0.162 53.904 54.000 0.109 0.000 0.876 113 D CB 1.740 42.578 40.800 0.063 0.000 1.334 113 D HN 0.969 nan 8.370 nan 0.000 0.540 114 H N 1.543 120.643 119.070 0.050 0.000 2.887 114 H HA 0.182 4.738 4.556 0.000 0.000 0.300 114 H C -0.614 174.733 175.328 0.031 0.000 1.038 114 H CA -0.472 55.603 56.048 0.045 0.000 1.352 114 H CB 0.892 30.686 29.762 0.054 0.000 1.473 114 H HN 0.149 nan 8.280 nan 0.000 0.503 115 Q N 5.343 124.938 119.800 -0.341 0.000 2.296 115 Q HA 0.205 4.545 4.340 0.000 0.000 0.262 115 Q C -0.483 175.385 176.000 -0.221 0.000 0.981 115 Q CA -0.541 55.145 55.803 -0.195 0.000 0.905 115 Q CB 0.769 29.425 28.738 -0.137 0.000 1.186 115 Q HN 0.684 nan 8.270 nan 0.000 0.399 116 L N 5.292 126.496 121.223 -0.032 0.000 2.472 116 L HA 0.275 4.615 4.340 0.000 0.000 0.260 116 L C -1.759 175.124 176.870 0.022 0.000 1.209 116 L CA -1.809 53.061 54.840 0.051 0.000 0.817 116 L CB -0.036 42.071 42.059 0.079 0.000 1.106 116 L HN 0.650 nan 8.230 nan 0.000 0.479 117 P HA 0.055 nan 4.420 nan 0.000 0.270 117 P C -0.904 176.413 177.300 0.028 0.000 1.223 117 P CA -0.516 62.607 63.100 0.038 0.000 0.785 117 P CB 0.387 32.117 31.700 0.051 0.000 0.923 118 A N 1.868 124.700 122.820 0.020 0.000 2.504 118 A HA 0.326 4.646 4.320 0.000 0.000 0.280 118 A C 1.432 179.030 177.584 0.023 0.000 1.125 118 A CA 0.910 52.957 52.037 0.018 0.000 0.873 118 A CB -2.008 17.000 19.000 0.014 0.000 0.997 118 A HN 0.910 nan 8.150 nan 0.000 0.542 119 G N 1.157 109.971 108.800 0.024 0.000 2.192 119 G HA2 -0.112 3.849 3.960 0.000 0.000 0.193 119 G HA3 -0.112 3.849 3.960 0.000 0.000 0.193 119 G C -0.213 174.708 174.900 0.035 0.000 0.999 119 G CA 0.042 45.159 45.100 0.028 0.000 0.659 119 G HN 0.740 nan 8.290 nan 0.000 0.503 120 I N 2.057 122.650 120.570 0.039 0.000 2.474 120 I HA 0.698 4.869 4.170 0.000 0.000 0.294 120 I C 0.592 176.737 176.117 0.047 0.000 1.005 120 I CA -0.688 60.640 61.300 0.047 0.000 1.113 120 I CB 1.974 40.007 38.000 0.056 0.000 1.289 120 I HN 0.312 nan 8.210 nan 0.000 0.436 121 T N 2.119 116.701 114.554 0.046 0.000 2.926 121 T HA 1.005 5.355 4.350 0.000 0.000 0.289 121 T C -0.429 174.299 174.700 0.046 0.000 1.054 121 T CA -0.755 61.370 62.100 0.042 0.000 1.015 121 T CB 2.062 70.950 68.868 0.033 0.000 1.167 121 T HN 0.727 nan 8.240 nan 0.000 0.526 122 A N 0.451 123.297 122.820 0.043 0.000 2.443 122 A HA 0.911 5.231 4.320 0.000 0.000 0.278 122 A C -0.928 176.675 177.584 0.032 0.000 1.252 122 A CA -0.957 51.104 52.037 0.040 0.000 0.816 122 A CB 1.288 20.315 19.000 0.044 0.000 1.369 122 A HN 0.917 nan 8.150 nan 0.000 0.446 123 E N -1.247 118.970 120.200 0.029 0.000 2.408 123 E HA 0.431 4.781 4.350 0.000 0.000 0.275 123 E C -1.416 175.197 176.600 0.022 0.000 0.935 123 E CA -0.734 55.681 56.400 0.024 0.000 0.775 123 E CB 2.047 31.759 29.700 0.020 0.000 1.277 123 E HN 0.857 nan 8.360 nan 0.000 0.455 124 C N 0.696 120.007 119.300 0.020 0.000 2.170 124 C HA 0.450 4.910 4.460 0.000 0.000 0.339 124 C C -0.847 174.152 174.990 0.015 0.000 1.056 124 C CA -1.433 57.596 59.018 0.018 0.000 1.535 124 C CB -0.723 27.027 27.740 0.018 0.000 1.785 124 C HN 0.645 nan 8.230 nan 0.000 0.440 125 P HA 0.032 nan 4.420 nan 0.000 0.221 125 P C 0.633 177.941 177.300 0.012 0.000 1.150 125 P CA 1.400 64.508 63.100 0.013 0.000 0.800 125 P CB 0.353 32.062 31.700 0.015 0.000 0.787 126 T N -1.892 112.670 114.554 0.012 0.000 2.821 126 T HA 0.120 4.470 4.350 0.000 0.000 0.306 126 T C 0.214 174.921 174.700 0.012 0.000 1.313 126 T CA -0.500 61.606 62.100 0.011 0.000 1.012 126 T CB 1.590 70.464 68.868 0.011 0.000 1.298 126 T HN -0.142 nan 8.240 nan 0.000 0.502 127 Q N 0.585 120.391 119.800 0.010 0.000 2.522 127 Q HA -0.085 4.256 4.340 0.000 0.000 0.216 127 Q C 0.991 177.000 176.000 0.015 0.000 0.986 127 Q CA 1.996 57.806 55.803 0.011 0.000 0.901 127 Q CB -0.124 28.619 28.738 0.007 0.000 0.954 127 Q HN 0.733 nan 8.270 nan 0.000 0.502 128 T N -4.695 109.868 114.554 0.014 0.000 3.130 128 T HA 0.279 4.629 4.350 0.000 0.000 0.288 128 T C -0.226 174.480 174.700 0.010 0.000 0.936 128 T CA -0.559 61.550 62.100 0.016 0.000 0.897 128 T CB 0.537 69.417 68.868 0.020 0.000 1.178 128 T HN 0.176 nan 8.240 nan 0.000 0.543 129 E N 1.673 121.879 120.200 0.011 0.000 2.275 129 E HA 0.552 4.903 4.350 0.000 0.000 0.270 129 E C -1.244 175.364 176.600 0.014 0.000 0.882 129 E CA -1.063 55.344 56.400 0.012 0.000 0.758 129 E CB 1.792 31.503 29.700 0.018 0.000 1.195 129 E HN 0.426 nan 8.360 nan 0.000 0.419 130 I N 1.752 122.329 120.570 0.012 0.000 2.689 130 I HA 0.580 4.750 4.170 0.000 0.000 0.299 130 I C -1.506 174.625 176.117 0.024 0.000 1.059 130 I CA -0.976 60.334 61.300 0.017 0.000 1.055 130 I CB 1.337 39.346 38.000 0.015 0.000 1.243 130 I HN 0.362 nan 8.210 nan 0.000 0.425 131 V N 6.398 126.330 119.914 0.029 0.000 2.357 131 V HA 0.491 4.611 4.120 0.000 0.000 0.284 131 V C -0.670 175.449 176.094 0.042 0.000 1.018 131 V CA -0.418 61.905 62.300 0.038 0.000 0.841 131 V CB 1.369 33.213 31.823 0.035 0.000 0.991 131 V HN 0.631 nan 8.190 nan 0.000 0.437 132 L N 7.727 128.981 121.223 0.051 0.000 2.334 132 L HA 0.631 4.971 4.340 0.000 0.000 0.277 132 L C 0.175 177.085 176.870 0.066 0.000 1.075 132 L CA 0.332 55.205 54.840 0.056 0.000 0.804 132 L CB 1.317 43.411 42.059 0.057 0.000 1.174 132 L HN 0.588 nan 8.230 nan 0.000 0.438 133 K N 1.504 121.941 120.400 0.062 0.000 2.527 133 K HA 0.896 5.217 4.320 0.000 0.000 0.260 133 K C -0.638 175.999 176.600 0.062 0.000 0.937 133 K CA -1.036 55.288 56.287 0.061 0.000 0.826 133 K CB 2.695 35.221 32.500 0.043 0.000 1.359 133 K HN 0.756 nan 8.250 nan 0.000 0.434 134 G N -0.323 108.518 108.800 0.068 0.000 2.352 134 G HA2 0.328 4.288 3.960 0.000 0.000 0.302 134 G HA3 0.328 4.288 3.960 0.000 0.000 0.302 134 G C -0.158 174.798 174.900 0.093 0.000 1.370 134 G CA -0.261 44.879 45.100 0.068 0.000 0.918 134 G HN 0.514 nan 8.290 nan 0.000 0.610 135 A N -0.878 121.993 122.820 0.085 0.000 1.897 135 A HA 0.230 4.551 4.320 0.000 0.000 0.215 135 A C 1.115 178.787 177.584 0.147 0.000 1.181 135 A CA 2.074 54.178 52.037 0.112 0.000 0.620 135 A CB -0.223 18.821 19.000 0.073 0.000 0.821 135 A HN 0.587 nan 8.150 nan 0.000 0.443 136 D N -0.205 120.253 120.400 0.095 0.000 2.393 136 D HA 0.153 4.793 4.640 0.000 0.000 0.232 136 D C 0.903 177.229 176.300 0.043 0.000 1.192 136 D CA -0.032 54.005 54.000 0.062 0.000 0.882 136 D CB 0.886 41.708 40.800 0.037 0.000 1.038 136 D HN 0.336 nan 8.370 nan 0.000 0.499 137 K N 2.764 123.156 120.400 -0.013 0.000 2.209 137 K HA -0.188 4.132 4.320 0.000 0.000 0.204 137 K C 1.641 178.191 176.600 -0.082 0.000 1.048 137 K CA 1.049 57.269 56.287 -0.112 0.000 0.940 137 K CB 0.268 32.466 32.500 -0.503 0.000 0.729 137 K HN 0.448 nan 8.250 nan 0.000 0.451 138 Q N 0.029 119.789 119.800 -0.066 0.000 2.083 138 Q HA -0.090 4.250 4.340 0.000 0.000 0.198 138 Q C 1.820 177.819 176.000 -0.001 0.000 0.969 138 Q CA 1.182 56.963 55.803 -0.036 0.000 0.838 138 Q CB 0.286 29.003 28.738 -0.035 0.000 0.900 138 Q HN 0.166 nan 8.270 nan 0.000 0.436 139 V N 1.541 121.462 119.914 0.011 0.000 2.626 139 V HA -0.241 3.879 4.120 0.000 0.000 0.252 139 V C 2.269 178.388 176.094 0.041 0.000 1.067 139 V CA 0.854 63.171 62.300 0.028 0.000 1.081 139 V CB -0.560 31.282 31.823 0.031 0.000 0.686 139 V HN 0.401 nan 8.190 nan 0.000 0.468 140 I N 1.604 122.202 120.570 0.046 0.000 2.127 140 I HA -0.176 3.994 4.170 0.000 0.000 0.241 140 I C 2.658 178.813 176.117 0.063 0.000 1.075 140 I CA 2.197 63.534 61.300 0.061 0.000 1.334 140 I CB -1.907 36.142 38.000 0.081 0.000 1.040 140 I HN 0.405 nan 8.210 nan 0.000 0.405 141 G N -0.177 108.658 108.800 0.059 0.000 2.471 141 G HA2 -0.219 3.741 3.960 0.000 0.000 0.219 141 G HA3 -0.219 3.741 3.960 0.000 0.000 0.219 141 G C 1.630 176.566 174.900 0.061 0.000 1.125 141 G CA 0.286 45.436 45.100 0.083 0.000 0.775 141 G HN 0.429 nan 8.290 nan 0.000 0.548 142 Q N -0.352 119.469 119.800 0.036 0.000 2.020 142 Q HA -0.017 4.324 4.340 0.000 0.000 0.198 142 Q C 2.871 178.876 176.000 0.008 0.000 0.974 142 Q CA 1.318 57.136 55.803 0.025 0.000 0.829 142 Q CB -0.219 28.536 28.738 0.029 0.000 0.894 142 Q HN 0.316 nan 8.270 nan 0.000 0.433 143 V N 1.123 121.043 119.914 0.010 0.000 2.282 143 V HA -0.349 3.771 4.120 0.000 0.000 0.249 143 V C 2.221 178.250 176.094 -0.108 0.000 1.057 143 V CA 1.957 64.235 62.300 -0.037 0.000 1.032 143 V CB -1.151 30.673 31.823 0.002 0.000 0.645 143 V HN 0.456 nan 8.190 nan 0.000 0.447 144 A N 0.129 122.900 122.820 -0.081 0.000 1.851 144 A HA -0.171 4.149 4.320 0.000 0.000 0.216 144 A C 2.473 179.878 177.584 -0.298 0.000 1.195 144 A CA 2.429 54.339 52.037 -0.211 0.000 0.622 144 A CB -1.112 17.837 19.000 -0.084 0.000 0.831 144 A HN 0.624 nan 8.150 nan 0.000 0.444 145 A N -0.477 122.261 122.820 -0.137 0.000 1.986 145 A HA -0.254 4.066 4.320 0.000 0.000 0.220 145 A C 1.793 179.328 177.584 -0.080 0.000 1.171 145 A CA 2.365 54.354 52.037 -0.079 0.000 0.640 145 A CB -0.815 18.193 19.000 0.013 0.000 0.811 145 A HN 0.534 nan 8.150 nan 0.000 0.451 146 D N -0.614 119.733 120.400 -0.088 0.000 2.092 146 D HA -0.108 4.532 4.640 0.000 0.000 0.193 146 D C 1.800 178.036 176.300 -0.106 0.000 0.994 146 D CA 1.153 55.099 54.000 -0.090 0.000 0.828 146 D CB -0.178 40.567 40.800 -0.092 0.000 0.963 146 D HN 0.280 nan 8.370 nan 0.000 0.450 147 L N 0.499 121.620 121.223 -0.170 0.000 1.955 147 L HA -0.150 4.191 4.340 0.000 0.000 0.213 147 L C 2.480 179.320 176.870 -0.050 0.000 1.072 147 L CA 1.657 56.428 54.840 -0.115 0.000 0.755 147 L CB -0.734 41.210 42.059 -0.192 0.000 0.888 147 L HN -0.019 nan 8.230 nan 0.000 0.432 148 R N -0.370 120.054 120.500 -0.126 0.000 2.134 148 R HA -0.282 4.059 4.340 0.000 0.000 0.248 148 R C 2.137 178.422 176.300 -0.026 0.000 1.143 148 R CA 1.877 57.910 56.100 -0.112 0.000 0.957 148 R CB -0.497 29.680 30.300 -0.204 0.000 0.867 148 R HN 0.410 nan 8.270 nan 0.000 0.441 149 A N -0.179 122.637 122.820 -0.008 0.000 2.084 149 A HA -0.227 4.093 4.320 0.000 0.000 0.221 149 A C 1.936 179.580 177.584 0.099 0.000 1.161 149 A CA 1.372 53.427 52.037 0.029 0.000 0.653 149 A CB -0.789 18.214 19.000 0.004 0.000 0.802 149 A HN 0.621 nan 8.150 nan 0.000 0.457 150 Y N -0.160 120.131 120.300 -0.015 0.000 2.133 150 Y HA 0.006 4.556 4.550 0.000 0.000 0.287 150 Y C 0.917 176.843 175.900 0.044 0.000 1.134 150 Y CA 1.209 59.329 58.100 0.034 0.000 1.133 150 Y CB 0.129 38.603 38.460 0.023 0.000 0.987 150 Y HN 0.156 nan 8.280 nan 0.000 0.502 151 R N 1.439 122.021 120.500 0.136 0.000 2.629 151 R HA 0.233 4.574 4.340 0.000 0.000 0.275 151 R C -0.465 175.814 176.300 -0.036 0.000 1.719 151 R CA -0.435 55.648 56.100 -0.028 0.000 1.472 151 R CB 0.942 31.084 30.300 -0.263 0.000 1.237 151 R HN 0.249 nan 8.270 nan 0.000 0.589 152 R N 1.769 122.274 120.500 0.008 0.000 2.861 152 R HA 0.062 4.402 4.340 0.000 0.000 0.268 152 R C -1.820 174.475 176.300 -0.009 0.000 1.027 152 R CA -0.879 55.222 56.100 0.002 0.000 1.163 152 R CB 0.012 30.325 30.300 0.021 0.000 1.060 152 R HN 0.218 nan 8.270 nan 0.000 0.483 153 P HA -0.058 nan 4.420 nan 0.000 0.265 153 P C -1.147 176.161 177.300 0.014 0.000 1.193 153 P CA 0.333 63.434 63.100 0.002 0.000 0.765 153 P CB 0.467 32.173 31.700 0.010 0.000 0.823 154 E N 4.829 125.044 120.200 0.025 0.000 2.202 154 E HA 0.413 4.763 4.350 0.000 0.000 0.272 154 E C -2.070 174.532 176.600 0.004 0.000 0.951 154 E CA -2.160 54.275 56.400 0.058 0.000 0.813 154 E CB 1.163 30.952 29.700 0.148 0.000 1.151 154 E HN 0.165 nan 8.360 nan 0.000 0.398 155 P HA -0.165 nan 4.420 nan 0.000 0.213 155 P C 0.739 177.906 177.300 -0.222 0.000 1.169 155 P CA 1.218 64.165 63.100 -0.256 0.000 0.885 155 P CB -0.146 31.317 31.700 -0.395 0.000 0.779 156 Y N 1.334 121.635 120.300 0.002 0.000 1.967 156 Y HA -0.220 4.330 4.550 0.000 0.000 0.260 156 Y C 2.348 178.250 175.900 0.002 0.000 1.181 156 Y CA 1.744 59.845 58.100 0.002 0.000 1.097 156 Y CB -1.509 36.952 38.460 0.002 0.000 0.934 156 Y HN -0.084 nan 8.280 nan 0.000 0.492 157 K N -1.017 119.495 120.400 0.187 0.000 2.353 157 K HA 0.258 4.579 4.320 0.000 0.000 0.195 157 K C 1.677 178.315 176.600 0.063 0.000 1.031 157 K CA 0.723 57.071 56.287 0.101 0.000 1.079 157 K CB 0.395 32.949 32.500 0.090 0.000 0.857 157 K HN 0.571 nan 8.250 nan 0.000 0.535 158 G N 2.990 111.820 108.800 0.050 0.000 2.228 158 G HA2 -0.396 3.564 3.960 0.000 0.000 0.270 158 G HA3 -0.396 3.564 3.960 0.000 0.000 0.270 158 G C 0.272 175.184 174.900 0.020 0.000 0.976 158 G CA 1.475 46.591 45.100 0.026 0.000 0.636 158 G HN 0.499 nan 8.290 nan 0.000 0.542 159 K N 0.221 120.636 120.400 0.024 0.000 2.149 159 K HA 0.570 4.890 4.320 0.000 0.000 0.245 159 K C 0.789 177.364 176.600 -0.041 0.000 1.024 159 K CA 0.067 56.353 56.287 -0.001 0.000 0.899 159 K CB 0.917 33.425 32.500 0.014 0.000 1.038 159 K HN 1.794 nan 8.250 nan 0.000 0.496 160 G N -0.758 107.984 108.800 -0.097 0.000 2.707 160 G HA2 -0.149 3.811 3.960 0.000 0.000 0.686 160 G HA3 -0.149 3.811 3.960 0.000 0.000 0.686 160 G C -0.775 174.064 174.900 -0.101 0.000 1.315 160 G CA -0.540 44.481 45.100 -0.132 0.000 0.832 160 G HN 0.594 nan 8.290 nan 0.000 0.573 161 V N 1.479 121.323 119.914 -0.117 0.000 2.470 161 V HA 0.640 4.761 4.120 0.000 0.000 0.276 161 V C 0.912 176.950 176.094 -0.093 0.000 1.040 161 V CA 0.976 63.212 62.300 -0.106 0.000 1.008 161 V CB 0.241 31.994 31.823 -0.118 0.000 0.990 161 V HN 1.153 nan 8.190 nan 0.000 0.477 162 R N 2.915 123.361 120.500 -0.092 0.000 2.752 162 R HA 0.580 4.921 4.340 0.000 0.000 0.271 162 R C -1.402 174.855 176.300 -0.072 0.000 1.026 162 R CA -1.111 54.947 56.100 -0.070 0.000 0.901 162 R CB 0.784 31.087 30.300 0.005 0.000 1.243 162 R HN 0.321 nan 8.270 nan 0.000 0.463 163 Y N 0.251 120.545 120.300 -0.010 0.000 2.511 163 Y HA 0.115 4.665 4.550 0.000 0.000 0.347 163 Y C 1.870 177.767 175.900 -0.004 0.000 1.257 163 Y CA 1.080 59.176 58.100 -0.007 0.000 1.469 163 Y CB 0.643 39.099 38.460 -0.006 0.000 1.353 163 Y HN 0.904 nan 8.280 nan 0.000 0.617 164 A N 1.015 123.956 122.820 0.202 0.000 2.076 164 A HA -0.208 4.112 4.320 0.000 0.000 0.220 164 A C 1.319 178.955 177.584 0.085 0.000 1.160 164 A CA 2.080 54.185 52.037 0.114 0.000 0.653 164 A CB -0.698 18.360 19.000 0.097 0.000 0.801 164 A HN 0.889 nan 8.150 nan 0.000 0.455 165 D N -1.248 119.207 120.400 0.091 0.000 2.350 165 D HA 0.105 4.745 4.640 0.000 0.000 0.213 165 D C 0.816 177.128 176.300 0.020 0.000 1.031 165 D CA 0.368 54.374 54.000 0.011 0.000 0.861 165 D CB 0.188 40.934 40.800 -0.091 0.000 0.926 165 D HN 0.615 nan 8.370 nan 0.000 0.520 166 E N 1.488 121.733 120.200 0.075 0.000 2.360 166 E HA 0.181 4.531 4.350 0.000 0.000 0.253 166 E C -0.568 176.057 176.600 0.043 0.000 1.189 166 E CA -0.347 56.094 56.400 0.069 0.000 1.252 166 E CB 0.307 30.089 29.700 0.137 0.000 1.408 166 E HN -0.100 nan 8.360 nan 0.000 0.464 167 V N 2.693 122.621 119.914 0.023 0.000 3.319 167 V HA 0.190 4.310 4.120 0.000 0.000 0.303 167 V C -0.181 175.916 176.094 0.005 0.000 1.094 167 V CA -0.126 62.182 62.300 0.014 0.000 1.106 167 V CB 1.709 33.537 31.823 0.008 0.000 1.099 167 V HN 0.333 nan 8.190 nan 0.000 0.476 168 V N 5.498 125.413 119.914 0.001 0.000 2.823 168 V HA 0.686 4.806 4.120 0.000 0.000 0.312 168 V C 0.214 176.301 176.094 -0.011 0.000 1.072 168 V CA -0.646 61.648 62.300 -0.009 0.000 0.937 168 V CB 2.000 33.818 31.823 -0.007 0.000 1.013 168 V HN 0.936 nan 8.190 nan 0.000 0.430 169 R N 1.735 122.222 120.500 -0.022 0.000 2.487 169 R HA 0.206 4.547 4.340 0.000 0.000 0.272 169 R C 0.634 176.920 176.300 -0.023 0.000 0.928 169 R CA 0.672 56.761 56.100 -0.019 0.000 1.077 169 R CB -0.335 29.952 30.300 -0.021 0.000 1.265 169 R HN 0.900 nan 8.270 nan 0.000 0.537 170 T N 1.662 116.194 114.554 -0.037 0.000 1.362 170 T HA -0.225 4.126 4.350 0.000 0.000 0.725 170 T C 0.920 175.609 174.700 -0.017 0.000 0.987 170 T CA 0.955 63.032 62.100 -0.039 0.000 3.843 170 T CB -0.181 68.679 68.868 -0.013 0.000 1.959 170 T HN 0.309 nan 8.240 nan 0.000 0.346 171 K N 2.682 123.067 120.400 -0.024 0.000 2.367 171 K HA 0.084 4.404 4.320 0.000 0.000 0.194 171 K C 0.600 177.210 176.600 0.016 0.000 1.027 171 K CA 0.142 56.426 56.287 -0.004 0.000 1.075 171 K CB 0.275 32.769 32.500 -0.010 0.000 0.845 171 K HN 0.660 nan 8.250 nan 0.000 0.529 172 E N 1.445 121.658 120.200 0.022 0.000 2.323 172 E HA 0.034 4.384 4.350 0.000 0.000 0.313 172 E C -0.900 175.782 176.600 0.137 0.000 1.236 172 E CA -0.134 56.322 56.400 0.094 0.000 1.333 172 E CB 0.509 30.270 29.700 0.102 0.000 1.138 172 E HN 0.206 nan 8.360 nan 0.000 0.492 173 A N 3.509 126.377 122.820 0.079 0.000 2.303 173 A HA 0.549 4.869 4.320 0.000 0.000 0.320 173 A C 0.082 177.693 177.584 0.045 0.000 1.192 173 A CA -0.723 51.351 52.037 0.061 0.000 0.821 173 A CB 0.388 19.413 19.000 0.043 0.000 1.188 173 A HN 0.515 nan 8.150 nan 0.000 0.492 174 K N 0.781 121.205 120.400 0.039 0.000 1.903 174 K HA -0.174 4.146 4.320 0.000 0.000 0.489 174 K C -0.744 175.876 176.600 0.033 0.000 1.748 174 K CA 0.746 57.050 56.287 0.030 0.000 0.898 174 K CB -0.750 31.762 32.500 0.020 0.000 1.381 174 K HN 0.427 nan 8.250 nan 0.000 0.745 175 K N 1.436 121.851 120.400 0.024 0.000 2.110 175 K HA 0.243 4.563 4.320 0.000 0.000 0.263 175 K C 0.203 176.815 176.600 0.020 0.000 0.975 175 K CA -0.656 55.645 56.287 0.023 0.000 0.895 175 K CB 1.638 34.148 32.500 0.017 0.000 1.060 175 K HN 0.464 nan 8.250 nan 0.000 0.448 176 K N 0.000 120.412 120.400 0.020 0.000 2.780 176 K HA 0.000 4.320 4.320 0.000 0.000 0.191 176 K CA 0.000 56.297 56.287 0.016 0.000 0.838 176 K CB 0.000 32.510 32.500 0.016 0.000 1.064 176 K HN 0.000 nan 8.250 nan 0.000 0.543