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 1sds_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVYVKFKVPE EIQKELLDAV AKAQKIKKGA NEVTKAVERG IAKLVIIAED DATA SEQUENCE VKPEEVVAHL PYLCEEKGIP YAYVASKQDL GKAAGLEVAA SSVAIINEGD DATA SEQUENCE AEELKVLIEK VNVLK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.336 177.584 -0.413 0.000 1.274 2 A CA 0.000 51.784 52.037 -0.422 0.000 0.836 2 A CB 0.000 18.503 19.000 -0.829 0.000 0.831 3 V N 1.301 121.081 119.914 -0.224 0.000 2.594 3 V HA -0.235 3.885 4.120 -0.000 0.000 0.253 3 V C 2.067 178.105 176.094 -0.093 0.000 1.069 3 V CA 2.731 64.959 62.300 -0.119 0.000 1.082 3 V CB -1.320 30.491 31.823 -0.020 0.000 0.680 3 V HN 1.123 nan 8.190 nan 0.000 0.469 4 Y N -0.503 119.768 120.300 -0.047 0.000 2.616 4 Y HA 0.237 4.787 4.550 0.000 0.000 0.296 4 Y C 0.907 176.772 175.900 -0.059 0.000 1.154 4 Y CA -0.281 57.805 58.100 -0.024 0.000 1.325 4 Y CB -1.037 37.425 38.460 0.004 0.000 1.007 4 Y HN 0.052 nan 8.280 nan 0.000 0.542 5 V N 3.927 123.536 119.914 -0.509 0.000 2.338 5 V HA 0.082 4.202 4.120 -0.000 0.000 0.255 5 V C 0.814 176.589 176.094 -0.531 0.000 1.082 5 V CA -0.575 61.189 62.300 -0.893 0.000 0.951 5 V CB 0.675 31.898 31.823 -0.999 0.000 1.102 5 V HN 0.277 nan 8.190 nan 0.000 0.489 6 K N 4.013 124.245 120.400 -0.280 0.000 2.288 6 K HA 0.080 4.400 4.320 -0.000 0.000 0.201 6 K C 0.180 176.832 176.600 0.086 0.000 1.048 6 K CA 0.895 57.191 56.287 0.015 0.000 0.956 6 K CB -0.067 32.634 32.500 0.335 0.000 0.746 6 K HN 0.705 nan 8.250 nan 0.000 0.461 7 F N -1.511 118.439 119.950 0.001 0.000 2.693 7 F HA 0.515 5.042 4.527 -0.000 0.000 0.309 7 F C -0.762 175.015 175.800 -0.039 0.000 1.129 7 F CA -2.121 55.882 58.000 0.004 0.000 0.948 7 F CB 0.744 39.782 39.000 0.064 0.000 1.315 7 F HN -0.438 nan 8.300 nan 0.000 0.447 8 K N 1.358 121.897 120.400 0.232 0.000 2.234 8 K HA 0.648 4.968 4.320 -0.000 0.000 0.282 8 K C -1.545 175.200 176.600 0.243 0.000 1.039 8 K CA -0.411 55.953 56.287 0.128 0.000 0.928 8 K CB 1.195 33.734 32.500 0.065 0.000 1.039 8 K HN 0.665 nan 8.250 nan 0.000 0.470 9 V N 8.039 128.067 119.914 0.191 0.000 2.357 9 V HA 0.353 4.473 4.120 -0.000 0.000 0.284 9 V C -2.161 174.000 176.094 0.112 0.000 1.018 9 V CA -2.207 60.217 62.300 0.207 0.000 0.841 9 V CB 1.329 33.304 31.823 0.253 0.000 0.991 9 V HN 0.820 nan 8.190 nan 0.000 0.437 10 P HA 0.027 nan 4.420 nan 0.000 0.267 10 P C 0.972 178.302 177.300 0.050 0.000 1.200 10 P CA 0.158 63.290 63.100 0.053 0.000 0.772 10 P CB 0.759 32.483 31.700 0.041 0.000 0.855 11 E N 2.579 122.801 120.200 0.037 0.000 2.130 11 E HA -0.313 4.037 4.350 -0.000 0.000 0.196 11 E C 1.980 178.599 176.600 0.032 0.000 0.998 11 E CA 1.909 58.329 56.400 0.033 0.000 0.806 11 E CB -0.067 29.647 29.700 0.023 0.000 0.738 11 E HN 0.547 nan 8.360 nan 0.000 0.459 12 E N 0.794 121.010 120.200 0.028 0.000 2.110 12 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 12 E C 1.848 178.465 176.600 0.028 0.000 0.988 12 E CA 1.481 57.895 56.400 0.024 0.000 0.804 12 E CB -0.685 29.026 29.700 0.018 0.000 0.745 12 E HN 0.463 nan 8.360 nan 0.000 0.458 13 I N 0.058 120.650 120.570 0.036 0.000 2.500 13 I HA -0.190 3.979 4.170 -0.000 0.000 0.252 13 I C 2.876 179.023 176.117 0.050 0.000 1.142 13 I CA 0.928 62.253 61.300 0.041 0.000 1.451 13 I CB -0.152 37.879 38.000 0.051 0.000 1.093 13 I HN 0.328 nan 8.210 nan 0.000 0.430 14 Q N 0.536 120.371 119.800 0.058 0.000 2.135 14 Q HA -0.247 4.093 4.340 -0.000 0.000 0.204 14 Q C 2.450 178.476 176.000 0.044 0.000 0.981 14 Q CA 1.835 57.675 55.803 0.062 0.000 0.856 14 Q CB -0.165 28.610 28.738 0.062 0.000 0.902 14 Q HN 0.238 nan 8.270 nan 0.000 0.425 15 K N 1.032 121.453 120.400 0.035 0.000 2.057 15 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 15 K C 1.637 178.252 176.600 0.024 0.000 1.049 15 K CA 1.639 57.942 56.287 0.027 0.000 0.931 15 K CB -0.205 32.308 32.500 0.022 0.000 0.714 15 K HN 0.415 nan 8.250 nan 0.000 0.440 16 E N -0.040 120.175 120.200 0.025 0.000 2.106 16 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 16 E C 2.188 178.801 176.600 0.022 0.000 0.984 16 E CA 1.485 57.898 56.400 0.020 0.000 0.806 16 E CB -0.166 29.545 29.700 0.018 0.000 0.750 16 E HN 0.359 nan 8.360 nan 0.000 0.458 17 L N 0.531 121.772 121.223 0.029 0.000 2.056 17 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 17 L C 2.412 179.297 176.870 0.024 0.000 1.078 17 L CA 0.866 55.724 54.840 0.029 0.000 0.749 17 L CB -0.305 41.779 42.059 0.041 0.000 0.901 17 L HN 0.161 nan 8.230 nan 0.000 0.433 18 L N -0.423 120.816 121.223 0.026 0.000 2.083 18 L HA -0.246 4.094 4.340 -0.000 0.000 0.209 18 L C 2.507 179.387 176.870 0.017 0.000 1.083 18 L CA 1.598 56.451 54.840 0.022 0.000 0.752 18 L CB -0.692 41.382 42.059 0.024 0.000 0.899 18 L HN 0.306 nan 8.230 nan 0.000 0.433 19 D N -0.347 120.063 120.400 0.016 0.000 2.117 19 D HA -0.141 4.499 4.640 -0.000 0.000 0.198 19 D C 2.283 178.589 176.300 0.010 0.000 0.982 19 D CA 1.072 55.079 54.000 0.012 0.000 0.828 19 D CB 0.089 40.896 40.800 0.012 0.000 0.967 19 D HN 0.446 nan 8.370 nan 0.000 0.464 20 A N -0.194 122.632 122.820 0.011 0.000 1.902 20 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 20 A C 2.566 180.155 177.584 0.008 0.000 1.181 20 A CA 1.753 53.795 52.037 0.009 0.000 0.623 20 A CB -0.833 18.172 19.000 0.009 0.000 0.818 20 A HN 0.436 nan 8.150 nan 0.000 0.443 21 V N -0.208 119.711 119.914 0.010 0.000 2.295 21 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 21 V C 3.048 179.147 176.094 0.007 0.000 1.049 21 V CA 1.954 64.259 62.300 0.008 0.000 1.024 21 V CB -1.182 30.647 31.823 0.010 0.000 0.648 21 V HN 0.613 nan 8.190 nan 0.000 0.447 22 A N -0.410 122.415 122.820 0.008 0.000 1.972 22 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 22 A C 2.193 179.781 177.584 0.006 0.000 1.169 22 A CA 1.688 53.730 52.037 0.007 0.000 0.635 22 A CB -0.317 18.688 19.000 0.008 0.000 0.810 22 A HN 0.587 nan 8.150 nan 0.000 0.446 23 K N -0.334 120.070 120.400 0.006 0.000 2.379 23 K HA 0.334 4.654 4.320 -0.000 0.000 0.194 23 K C 0.739 177.342 176.600 0.004 0.000 1.031 23 K CA 0.294 56.584 56.287 0.005 0.000 1.037 23 K CB 0.004 32.507 32.500 0.005 0.000 0.824 23 K HN 0.414 nan 8.250 nan 0.000 0.516 24 A N 1.626 124.449 122.820 0.004 0.000 2.520 24 A HA -0.048 4.272 4.320 -0.000 0.000 0.235 24 A C 1.028 178.614 177.584 0.003 0.000 1.065 24 A CA 0.013 52.052 52.037 0.003 0.000 0.764 24 A CB 0.395 19.398 19.000 0.003 0.000 1.002 24 A HN 0.116 nan 8.150 nan 0.000 0.502 25 Q N 0.334 120.135 119.800 0.002 0.000 2.212 25 Q HA 0.059 4.399 4.340 -0.000 0.000 0.199 25 Q C 0.411 176.413 176.000 0.002 0.000 0.950 25 Q CA 1.274 57.078 55.803 0.002 0.000 0.863 25 Q CB 0.098 28.837 28.738 0.002 0.000 0.944 25 Q HN 0.729 nan 8.270 nan 0.000 0.465 26 K N 0.490 120.891 120.400 0.002 0.000 2.553 26 K HA 0.461 4.781 4.320 -0.000 0.000 0.250 26 K C -1.257 175.344 176.600 0.001 0.000 0.953 26 K CA -0.320 55.968 56.287 0.002 0.000 0.800 26 K CB 1.354 33.854 32.500 0.001 0.000 1.243 26 K HN 0.072 nan 8.250 nan 0.000 0.435 27 I N -0.772 119.798 120.570 0.001 0.000 3.174 27 I HA 0.639 4.809 4.170 -0.000 0.000 0.313 27 I C -1.400 174.717 176.117 0.000 0.000 1.155 27 I CA -1.099 60.202 61.300 0.001 0.000 0.977 27 I CB 2.211 40.212 38.000 0.001 0.000 1.248 27 I HN 0.259 nan 8.210 nan 0.000 0.453 28 K N 2.716 123.116 120.400 -0.001 0.000 2.345 28 K HA 0.496 4.816 4.320 -0.000 0.000 0.255 28 K C -1.418 175.180 176.600 -0.003 0.000 0.934 28 K CA -0.600 55.686 56.287 -0.002 0.000 0.801 28 K CB 2.231 34.729 32.500 -0.002 0.000 1.137 28 K HN 0.711 nan 8.250 nan 0.000 0.424 29 K N 0.461 120.860 120.400 -0.002 0.000 2.345 29 K HA 0.786 5.106 4.320 -0.000 0.000 0.255 29 K C -0.079 176.520 176.600 -0.002 0.000 0.934 29 K CA -1.057 55.228 56.287 -0.002 0.000 0.801 29 K CB 1.855 34.355 32.500 0.000 0.000 1.137 29 K HN 0.623 nan 8.250 nan 0.000 0.424 30 G N 0.835 109.633 108.800 -0.004 0.000 2.640 30 G HA2 0.079 4.039 3.960 -0.000 0.000 0.686 30 G HA3 0.079 4.039 3.960 -0.000 0.000 0.686 30 G C 0.446 175.345 174.900 -0.002 0.000 1.229 30 G CA -0.430 44.668 45.100 -0.003 0.000 0.796 30 G HN 0.673 nan 8.290 nan 0.000 0.654 31 A N 1.088 123.910 122.820 0.002 0.000 1.948 31 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 31 A C 2.212 179.817 177.584 0.035 0.000 1.177 31 A CA 2.716 54.766 52.037 0.022 0.000 0.636 31 A CB -0.412 18.610 19.000 0.037 0.000 0.815 31 A HN 1.175 nan 8.150 nan 0.000 0.449 32 N N -0.339 118.370 118.700 0.015 0.000 2.135 32 N HA -0.117 4.623 4.740 -0.000 0.000 0.186 32 N C 1.707 177.223 175.510 0.011 0.000 1.027 32 N CA 1.795 54.851 53.050 0.010 0.000 0.849 32 N CB -0.272 38.213 38.487 -0.002 0.000 1.002 32 N HN 0.618 nan 8.380 nan 0.000 0.425 33 E N -0.573 119.630 120.200 0.006 0.000 2.150 33 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 33 E C 1.890 178.492 176.600 0.003 0.000 0.985 33 E CA 0.788 57.190 56.400 0.003 0.000 0.814 33 E CB 0.092 29.792 29.700 0.001 0.000 0.752 33 E HN 0.154 nan 8.360 nan 0.000 0.466 34 V N 1.140 121.055 119.914 0.002 0.000 2.358 34 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 34 V C 2.287 178.381 176.094 -0.001 0.000 1.047 34 V CA 2.090 64.385 62.300 -0.008 0.000 1.035 34 V CB -0.610 31.197 31.823 -0.027 0.000 0.658 34 V HN 0.320 nan 8.190 nan 0.000 0.452 35 T N -0.353 114.218 114.554 0.029 0.000 2.746 35 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 35 T C 1.923 176.642 174.700 0.032 0.000 1.039 35 T CA 1.412 63.548 62.100 0.061 0.000 1.142 35 T CB -0.205 68.752 68.868 0.147 0.000 0.866 35 T HN 0.463 nan 8.240 nan 0.000 0.444 36 K N 1.158 121.570 120.400 0.020 0.000 2.057 36 K HA 0.021 4.341 4.320 -0.000 0.000 0.207 36 K C 2.689 179.293 176.600 0.007 0.000 1.049 36 K CA 1.192 57.486 56.287 0.010 0.000 0.931 36 K CB -0.287 32.216 32.500 0.005 0.000 0.714 36 K HN 0.286 nan 8.250 nan 0.000 0.440 37 A N 1.089 123.912 122.820 0.004 0.000 1.902 37 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 37 A C 2.384 179.969 177.584 0.002 0.000 1.181 37 A CA 1.401 53.439 52.037 0.002 0.000 0.623 37 A CB -0.634 18.365 19.000 -0.001 0.000 0.818 37 A HN 0.070 nan 8.150 nan 0.000 0.443 38 V N 0.283 120.197 119.914 -0.001 0.000 2.358 38 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 38 V C 2.336 178.433 176.094 0.004 0.000 1.047 38 V CA 2.225 64.524 62.300 -0.002 0.000 1.035 38 V CB -0.877 30.936 31.823 -0.016 0.000 0.658 38 V HN 0.649 nan 8.190 nan 0.000 0.452 39 E N -0.222 119.983 120.200 0.009 0.000 2.150 39 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 39 E C 2.437 179.041 176.600 0.007 0.000 0.985 39 E CA 0.961 57.367 56.400 0.010 0.000 0.814 39 E CB -0.118 29.589 29.700 0.012 0.000 0.752 39 E HN 0.374 nan 8.360 nan 0.000 0.466 40 R N -0.431 120.073 120.500 0.006 0.000 2.275 40 R HA 0.083 4.423 4.340 -0.000 0.000 0.199 40 R C 1.524 177.827 176.300 0.005 0.000 0.989 40 R CA 0.596 56.699 56.100 0.004 0.000 1.016 40 R CB -0.366 29.936 30.300 0.003 0.000 0.918 40 R HN 0.530 nan 8.270 nan 0.000 0.473 41 G N 1.330 110.134 108.800 0.006 0.000 2.147 41 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.244 41 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.244 41 G C 0.628 175.532 174.900 0.006 0.000 1.005 41 G CA 0.490 45.594 45.100 0.007 0.000 0.713 41 G HN 0.641 nan 8.290 nan 0.000 0.515 42 I N -2.502 118.070 120.570 0.005 0.000 3.956 42 I HA 0.717 4.887 4.170 -0.000 0.000 0.333 42 I C 1.167 177.287 176.117 0.004 0.000 1.302 42 I CA 0.196 61.499 61.300 0.004 0.000 1.122 42 I CB 0.407 38.409 38.000 0.003 0.000 1.013 42 I HN 0.355 nan 8.210 nan 0.000 0.405 43 A N 1.658 124.481 122.820 0.005 0.000 2.363 43 A HA 0.393 4.713 4.320 -0.000 0.000 0.270 43 A C 0.884 178.474 177.584 0.009 0.000 1.121 43 A CA -0.393 51.647 52.037 0.005 0.000 0.800 43 A CB 0.616 19.617 19.000 0.002 0.000 1.052 43 A HN 0.351 nan 8.150 nan 0.000 0.493 44 K N 0.365 120.770 120.400 0.008 0.000 2.335 44 K HA 0.257 4.577 4.320 -0.000 0.000 0.195 44 K C -0.667 175.940 176.600 0.013 0.000 1.058 44 K CA 0.416 56.709 56.287 0.009 0.000 0.988 44 K CB 0.272 32.775 32.500 0.005 0.000 0.880 44 K HN 0.530 nan 8.250 nan 0.000 0.513 45 L N 0.426 121.657 121.223 0.013 0.000 2.565 45 L HA 0.311 4.651 4.340 -0.000 0.000 0.261 45 L C -1.822 175.056 176.870 0.014 0.000 0.932 45 L CA -0.659 54.191 54.840 0.017 0.000 0.878 45 L CB 2.242 44.306 42.059 0.009 0.000 1.333 45 L HN -0.312 nan 8.230 nan 0.000 0.409 46 V N 6.053 125.983 119.914 0.027 0.000 2.417 46 V HA 0.550 4.670 4.120 -0.000 0.000 0.291 46 V C -0.050 176.033 176.094 -0.019 0.000 1.024 46 V CA -0.350 61.950 62.300 -0.001 0.000 0.861 46 V CB 1.636 33.448 31.823 -0.017 0.000 0.985 46 V HN 0.604 nan 8.190 nan 0.000 0.436 47 I N 6.061 126.610 120.570 -0.035 0.000 2.378 47 I HA 0.512 4.682 4.170 -0.000 0.000 0.291 47 I C -0.569 175.517 176.117 -0.051 0.000 0.992 47 I CA -0.332 60.941 61.300 -0.044 0.000 1.154 47 I CB 1.602 39.597 38.000 -0.007 0.000 1.315 47 I HN 0.420 nan 8.210 nan 0.000 0.448 48 I N 5.363 125.890 120.570 -0.072 0.000 2.433 48 I HA 0.506 4.676 4.170 -0.000 0.000 0.292 48 I C 0.440 176.664 176.117 0.178 0.000 1.001 48 I CA -0.693 60.615 61.300 0.012 0.000 1.119 48 I CB 1.898 39.894 38.000 -0.007 0.000 1.289 48 I HN 0.580 nan 8.210 nan 0.000 0.438 49 A N 4.838 127.748 122.820 0.149 0.000 2.425 49 A HA 0.225 4.545 4.320 -0.000 0.000 0.249 49 A C 0.820 178.583 177.584 0.299 0.000 1.084 49 A CA -0.131 52.012 52.037 0.176 0.000 0.781 49 A CB 0.204 19.269 19.000 0.107 0.000 1.019 49 A HN 0.883 nan 8.150 nan 0.000 0.490 50 E N 0.411 120.740 120.200 0.215 0.000 2.435 50 E HA -0.083 4.267 4.350 -0.000 0.000 0.195 50 E C -0.237 176.422 176.600 0.099 0.000 1.029 50 E CA 0.753 57.228 56.400 0.125 0.000 0.865 50 E CB 0.169 29.852 29.700 -0.028 0.000 0.833 50 E HN 0.831 nan 8.360 nan 0.000 0.510 51 D N 0.434 120.906 120.400 0.121 0.000 2.615 51 D HA 0.033 4.673 4.640 -0.000 0.000 0.236 51 D C -0.088 176.282 176.300 0.116 0.000 1.233 51 D CA -0.286 53.767 54.000 0.088 0.000 0.829 51 D CB -0.020 40.809 40.800 0.048 0.000 1.024 51 D HN -0.195 nan 8.370 nan 0.000 0.490 52 V N 0.653 120.686 119.914 0.198 0.000 2.488 52 V HA 0.260 4.380 4.120 -0.000 0.000 0.277 52 V C 0.357 176.535 176.094 0.141 0.000 1.046 52 V CA -0.149 62.234 62.300 0.139 0.000 0.986 52 V CB 0.879 32.752 31.823 0.082 0.000 0.989 52 V HN 0.097 nan 8.190 nan 0.000 0.475 53 K N 4.840 125.288 120.400 0.080 0.000 2.535 53 K HA 0.479 4.799 4.320 -0.000 0.000 0.250 53 K C -2.738 173.886 176.600 0.040 0.000 0.948 53 K CA -1.621 54.706 56.287 0.066 0.000 0.796 53 K CB 2.270 34.801 32.500 0.051 0.000 1.216 53 K HN 0.429 nan 8.250 nan 0.000 0.432 54 P HA 0.055 nan 4.420 nan 0.000 0.268 54 P C -0.032 177.304 177.300 0.061 0.000 1.204 54 P CA -0.106 63.019 63.100 0.042 0.000 0.768 54 P CB 0.722 32.437 31.700 0.025 0.000 0.842 55 E N 1.588 121.852 120.200 0.106 0.000 2.204 55 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 55 E C 2.231 178.870 176.600 0.064 0.000 0.990 55 E CA 1.715 58.224 56.400 0.182 0.000 0.821 55 E CB -0.471 29.404 29.700 0.293 0.000 0.750 55 E HN 0.697 nan 8.360 nan 0.000 0.477 56 E N 0.669 120.898 120.200 0.049 0.000 2.267 56 E HA -0.165 4.185 4.350 -0.000 0.000 0.197 56 E C 2.090 178.693 176.600 0.006 0.000 0.998 56 E CA 1.334 57.748 56.400 0.025 0.000 0.830 56 E CB -1.028 28.680 29.700 0.014 0.000 0.751 56 E HN 0.154 nan 8.360 nan 0.000 0.491 57 V N 0.534 120.441 119.914 -0.012 0.000 2.407 57 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 57 V C 2.517 178.632 176.094 0.034 0.000 1.055 57 V CA 2.136 64.430 62.300 -0.010 0.000 1.049 57 V CB 0.176 31.988 31.823 -0.018 0.000 0.662 57 V HN 0.791 nan 8.190 nan 0.000 0.455 58 V N -3.491 116.356 119.914 -0.110 0.000 3.477 58 V HA 0.520 4.640 4.120 -0.000 0.000 0.297 58 V C 2.012 177.881 176.094 -0.375 0.000 1.433 58 V CA 0.562 62.710 62.300 -0.254 0.000 1.052 58 V CB -0.102 31.443 31.823 -0.464 0.000 0.895 58 V HN 0.253 nan 8.190 nan 0.000 0.438 59 A N 1.951 124.649 122.820 -0.204 0.000 2.024 59 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 59 A C 2.120 179.688 177.584 -0.026 0.000 1.164 59 A CA 2.123 54.110 52.037 -0.083 0.000 0.643 59 A CB -0.964 18.075 19.000 0.066 0.000 0.806 59 A HN 0.957 nan 8.150 nan 0.000 0.451 60 H N -0.757 118.246 119.070 -0.111 0.000 2.502 60 H HA 0.100 4.656 4.556 -0.000 0.000 0.283 60 H C 1.757 177.012 175.328 -0.122 0.000 1.015 60 H CA 1.032 57.027 56.048 -0.089 0.000 1.298 60 H CB -0.856 28.862 29.762 -0.074 0.000 1.411 60 H HN 0.445 nan 8.280 nan 0.000 0.556 61 L N 0.744 121.488 121.223 -0.798 0.000 2.012 61 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 61 L C -0.209 176.363 176.870 -0.497 0.000 1.073 61 L CA 1.483 55.941 54.840 -0.637 0.000 0.748 61 L CB -1.531 40.172 42.059 -0.594 0.000 0.891 61 L HN 0.306 nan 8.230 nan 0.000 0.431 62 P HA -0.230 nan 4.420 nan 0.000 0.215 62 P C 1.817 178.843 177.300 -0.456 0.000 1.153 62 P CA 2.488 65.122 63.100 -0.776 0.000 0.853 62 P CB -0.213 31.271 31.700 -0.361 0.000 0.788 63 Y N -0.117 120.059 120.300 -0.207 0.000 2.145 63 Y HA -0.123 4.427 4.550 -0.000 0.000 0.286 63 Y C 2.387 178.242 175.900 -0.075 0.000 1.145 63 Y CA 1.719 59.770 58.100 -0.082 0.000 1.148 63 Y CB -1.597 36.849 38.460 -0.023 0.000 0.981 63 Y HN -0.130 nan 8.280 nan 0.000 0.507 64 L N 0.422 121.584 121.223 -0.102 0.000 2.012 64 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 64 L C 2.548 179.382 176.870 -0.060 0.000 1.073 64 L CA 2.214 57.018 54.840 -0.061 0.000 0.748 64 L CB -1.151 40.873 42.059 -0.058 0.000 0.891 64 L HN 0.550 nan 8.230 nan 0.000 0.431 65 C N -0.466 118.761 119.300 -0.122 0.000 2.432 65 C HA -0.120 4.340 4.460 -0.000 0.000 0.277 65 C C 2.653 177.684 174.990 0.067 0.000 1.249 65 C CA 0.591 59.590 59.018 -0.032 0.000 1.725 65 C CB -0.939 26.770 27.740 -0.051 0.000 2.028 65 C HN 0.554 nan 8.230 nan 0.000 0.477 66 E N 0.681 120.924 120.200 0.071 0.000 2.097 66 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 66 E C 2.387 179.034 176.600 0.079 0.000 1.000 66 E CA 2.120 58.605 56.400 0.142 0.000 0.804 66 E CB -0.452 29.331 29.700 0.138 0.000 0.740 66 E HN 0.839 nan 8.360 nan 0.000 0.454 67 E N 1.625 121.851 120.200 0.042 0.000 2.106 67 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 67 E C 1.838 178.457 176.600 0.031 0.000 0.984 67 E CA 1.113 57.532 56.400 0.032 0.000 0.806 67 E CB -0.427 29.285 29.700 0.020 0.000 0.750 67 E HN -0.000 nan 8.360 nan 0.000 0.458 68 K N -1.198 119.220 120.400 0.030 0.000 2.459 68 K HA 0.140 4.460 4.320 -0.000 0.000 0.193 68 K C 1.469 178.091 176.600 0.037 0.000 1.030 68 K CA 0.630 56.934 56.287 0.028 0.000 1.026 68 K CB 0.393 32.905 32.500 0.020 0.000 0.809 68 K HN 0.605 nan 8.250 nan 0.000 0.504 69 G N 1.660 110.492 108.800 0.053 0.000 2.160 69 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.251 69 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.251 69 G C 0.131 175.066 174.900 0.058 0.000 1.008 69 G CA 0.270 45.403 45.100 0.054 0.000 0.724 69 G HN 0.127 nan 8.290 nan 0.000 0.514 70 I N 1.200 121.816 120.570 0.078 0.000 2.365 70 I HA 0.440 4.610 4.170 -0.000 0.000 0.291 70 I C -1.460 174.738 176.117 0.135 0.000 1.004 70 I CA -2.311 59.037 61.300 0.079 0.000 1.311 70 I CB 1.002 39.038 38.000 0.060 0.000 1.401 70 I HN 0.059 nan 8.210 nan 0.000 0.491 71 P HA 0.302 nan 4.420 nan 0.000 0.271 71 P C -1.373 175.992 177.300 0.108 0.000 1.216 71 P CA 0.145 63.269 63.100 0.039 0.000 0.776 71 P CB 0.201 31.895 31.700 -0.010 0.000 0.881 72 Y N 0.580 120.885 120.300 0.008 0.000 2.571 72 Y HA 0.870 5.420 4.550 -0.000 0.000 0.341 72 Y C -1.104 174.772 175.900 -0.039 0.000 1.076 72 Y CA -1.494 56.566 58.100 -0.068 0.000 1.029 72 Y CB 0.869 39.249 38.460 -0.133 0.000 1.308 72 Y HN 0.576 nan 8.280 nan 0.000 0.461 73 A N 1.273 124.026 122.820 -0.111 0.000 2.529 73 A HA 0.875 5.195 4.320 -0.000 0.000 0.296 73 A C -2.369 174.934 177.584 -0.468 0.000 1.205 73 A CA -1.036 50.900 52.037 -0.168 0.000 0.671 73 A CB 1.154 20.200 19.000 0.078 0.000 1.301 73 A HN 0.788 nan 8.150 nan 0.000 0.450 74 Y N -1.501 118.829 120.300 0.050 0.000 2.576 74 Y HA 0.635 5.185 4.550 0.000 0.000 0.346 74 Y C -0.002 175.920 175.900 0.037 0.000 1.018 74 Y CA -0.883 57.232 58.100 0.026 0.000 1.050 74 Y CB 2.267 40.699 38.460 -0.046 0.000 1.280 74 Y HN 0.835 nan 8.280 nan 0.000 0.474 75 V N -1.290 118.749 119.914 0.208 0.000 2.876 75 V HA 0.844 4.964 4.120 -0.000 0.000 0.312 75 V C 0.365 176.526 176.094 0.112 0.000 1.085 75 V CA -0.562 61.813 62.300 0.126 0.000 0.945 75 V CB 1.337 33.212 31.823 0.085 0.000 1.017 75 V HN 0.994 nan 8.190 nan 0.000 0.428 76 A N 2.463 125.326 122.820 0.072 0.000 1.902 76 A HA 0.072 4.392 4.320 -0.000 0.000 0.217 76 A C 1.491 179.104 177.584 0.049 0.000 1.181 76 A CA 1.910 53.975 52.037 0.047 0.000 0.623 76 A CB -0.375 18.641 19.000 0.026 0.000 0.818 76 A HN 1.435 nan 8.150 nan 0.000 0.443 77 S N -0.804 114.925 115.700 0.049 0.000 2.478 77 S HA 0.390 4.860 4.470 -0.000 0.000 0.312 77 S C 0.904 175.532 174.600 0.047 0.000 1.094 77 S CA -0.217 58.010 58.200 0.043 0.000 1.081 77 S CB 1.112 64.331 63.200 0.031 0.000 1.007 77 S HN 0.486 nan 8.310 nan 0.000 0.475 78 K N 3.389 123.819 120.400 0.049 0.000 2.211 78 K HA -0.125 4.195 4.320 -0.000 0.000 0.203 78 K C 1.690 178.308 176.600 0.030 0.000 1.050 78 K CA 1.080 57.393 56.287 0.043 0.000 0.945 78 K CB -0.215 32.311 32.500 0.042 0.000 0.732 78 K HN 0.510 nan 8.250 nan 0.000 0.451 79 Q N 1.704 121.520 119.800 0.027 0.000 2.046 79 Q HA -0.145 4.195 4.340 -0.000 0.000 0.200 79 Q C 1.398 177.411 176.000 0.020 0.000 0.975 79 Q CA 2.003 57.818 55.803 0.021 0.000 0.836 79 Q CB -0.145 28.604 28.738 0.018 0.000 0.896 79 Q HN 0.354 nan 8.270 nan 0.000 0.428 80 D N -0.431 119.983 120.400 0.024 0.000 2.117 80 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 80 D C 1.734 178.048 176.300 0.023 0.000 0.987 80 D CA 0.813 54.827 54.000 0.023 0.000 0.829 80 D CB -0.239 40.576 40.800 0.026 0.000 0.961 80 D HN 0.236 nan 8.370 nan 0.000 0.460 81 L N 0.774 122.013 121.223 0.027 0.000 2.046 81 L HA 0.026 4.366 4.340 -0.000 0.000 0.208 81 L C 2.163 179.044 176.870 0.018 0.000 1.077 81 L CA 1.923 56.778 54.840 0.025 0.000 0.747 81 L CB -0.932 41.145 42.059 0.031 0.000 0.896 81 L HN 0.054 nan 8.230 nan 0.000 0.432 82 G N -0.863 107.948 108.800 0.017 0.000 2.418 82 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.217 82 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.217 82 G C 1.718 176.625 174.900 0.011 0.000 1.158 82 G CA 0.839 45.947 45.100 0.013 0.000 0.771 82 G HN 0.443 nan 8.290 nan 0.000 0.545 83 K N 0.576 120.984 120.400 0.013 0.000 2.057 83 K HA 0.038 4.358 4.320 -0.000 0.000 0.207 83 K C 2.756 179.363 176.600 0.011 0.000 1.049 83 K CA 1.275 57.568 56.287 0.011 0.000 0.931 83 K CB -0.320 32.187 32.500 0.012 0.000 0.714 83 K HN 0.198 nan 8.250 nan 0.000 0.440 84 A N 0.869 123.696 122.820 0.013 0.000 1.972 84 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 84 A C 2.135 179.725 177.584 0.010 0.000 1.169 84 A CA 1.709 53.753 52.037 0.012 0.000 0.635 84 A CB -0.593 18.416 19.000 0.015 0.000 0.810 84 A HN 0.461 nan 8.150 nan 0.000 0.446 85 A N -1.719 121.107 122.820 0.009 0.000 2.235 85 A HA 0.410 4.730 4.320 -0.000 0.000 0.208 85 A C 1.703 179.291 177.584 0.006 0.000 1.172 85 A CA 1.147 53.188 52.037 0.007 0.000 0.786 85 A CB -1.043 17.961 19.000 0.006 0.000 0.804 85 A HN 1.891 nan 8.150 nan 0.000 0.479 86 G N -1.434 107.370 108.800 0.007 0.000 2.143 86 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.249 86 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.249 86 G C 0.042 174.946 174.900 0.005 0.000 0.981 86 G CA 0.379 45.482 45.100 0.006 0.000 0.665 86 G HN 0.446 nan 8.290 nan 0.000 0.528 87 L N -1.333 119.894 121.223 0.006 0.000 2.400 87 L HA 0.792 5.132 4.340 -0.000 0.000 0.264 87 L C 1.552 178.425 176.870 0.006 0.000 1.061 87 L CA -0.092 54.752 54.840 0.006 0.000 0.799 87 L CB 0.932 42.995 42.059 0.006 0.000 1.240 87 L HN 0.215 nan 8.230 nan 0.000 0.461 88 E N 0.944 121.147 120.200 0.006 0.000 2.474 88 E HA 0.293 4.643 4.350 -0.000 0.000 0.195 88 E C 0.231 176.835 176.600 0.007 0.000 1.039 88 E CA 0.631 57.035 56.400 0.006 0.000 0.881 88 E CB 0.213 29.916 29.700 0.005 0.000 0.970 88 E HN 0.452 nan 8.360 nan 0.000 0.486 89 V N -4.532 115.386 119.914 0.007 0.000 3.145 89 V HA 0.960 5.080 4.120 -0.000 0.000 0.311 89 V C 0.604 176.704 176.094 0.010 0.000 1.238 89 V CA -1.025 61.280 62.300 0.008 0.000 1.066 89 V CB 1.052 32.880 31.823 0.007 0.000 1.144 89 V HN 0.416 nan 8.190 nan 0.000 0.465 90 A N 0.018 122.845 122.820 0.011 0.000 2.296 90 A HA 0.885 5.205 4.320 -0.000 0.000 0.264 90 A C 0.287 177.878 177.584 0.012 0.000 1.097 90 A CA 0.024 52.069 52.037 0.014 0.000 0.811 90 A CB 0.354 19.365 19.000 0.017 0.000 1.072 90 A HN 2.472 nan 8.150 nan 0.000 0.495 91 A N -0.089 122.739 122.820 0.014 0.000 2.402 91 A HA 0.553 4.873 4.320 -0.000 0.000 0.291 91 A C 0.737 178.327 177.584 0.012 0.000 1.051 91 A CA 0.208 52.251 52.037 0.009 0.000 0.716 91 A CB 0.761 19.765 19.000 0.008 0.000 1.223 91 A HN 1.827 nan 8.150 nan 0.000 0.425 92 S N 1.233 116.936 115.700 0.004 0.000 2.423 92 S HA 0.126 4.596 4.470 -0.000 0.000 0.231 92 S C 0.770 175.362 174.600 -0.013 0.000 1.014 92 S CA 1.195 59.394 58.200 -0.002 0.000 0.965 92 S CB -0.493 62.694 63.200 -0.021 0.000 0.785 92 S HN 2.059 nan 8.310 nan 0.000 0.495 93 S N -1.241 114.448 115.700 -0.018 0.000 2.567 93 S HA 0.724 5.194 4.470 -0.000 0.000 0.270 93 S C -1.300 173.287 174.600 -0.020 0.000 1.152 93 S CA -0.842 57.340 58.200 -0.031 0.000 0.835 93 S CB 1.741 64.899 63.200 -0.070 0.000 1.115 93 S HN 0.296 nan 8.310 nan 0.000 0.459 94 V N 0.236 120.137 119.914 -0.021 0.000 2.971 94 V HA 0.904 5.024 4.120 -0.000 0.000 0.309 94 V C -0.550 175.534 176.094 -0.017 0.000 1.130 94 V CA -0.397 61.895 62.300 -0.013 0.000 0.964 94 V CB 1.985 33.806 31.823 -0.003 0.000 1.029 94 V HN 1.478 nan 8.190 nan 0.000 0.427 95 A N 4.451 127.264 122.820 -0.012 0.000 2.330 95 A HA 0.852 5.172 4.320 -0.000 0.000 0.313 95 A C -0.805 176.777 177.584 -0.003 0.000 1.124 95 A CA -0.490 51.541 52.037 -0.009 0.000 0.774 95 A CB 0.766 19.759 19.000 -0.011 0.000 1.198 95 A HN 0.758 nan 8.150 nan 0.000 0.465 96 I N 4.234 124.804 120.570 -0.000 0.000 2.352 96 I HA 0.117 4.287 4.170 -0.000 0.000 0.290 96 I C 0.401 176.519 176.117 0.002 0.000 1.036 96 I CA -0.380 60.920 61.300 0.001 0.000 1.336 96 I CB 0.957 38.959 38.000 0.003 0.000 1.407 96 I HN 0.610 nan 8.210 nan 0.000 0.497 97 I N 4.465 125.036 120.570 0.002 0.000 2.810 97 I HA 0.071 4.241 4.170 -0.000 0.000 0.262 97 I C 0.816 176.934 176.117 0.002 0.000 1.131 97 I CA 0.993 62.295 61.300 0.002 0.000 1.453 97 I CB -0.522 37.479 38.000 0.001 0.000 1.161 97 I HN 0.563 nan 8.210 nan 0.000 0.444 98 N N 2.364 121.065 118.700 0.002 0.000 2.504 98 N HA 0.068 4.808 4.740 -0.000 0.000 0.280 98 N C -0.432 175.079 175.510 0.002 0.000 1.052 98 N CA -0.152 52.899 53.050 0.002 0.000 0.887 98 N CB 1.930 40.418 38.487 0.002 0.000 1.323 98 N HN 0.146 nan 8.380 nan 0.000 0.509 99 E N 2.024 122.225 120.200 0.002 0.000 2.391 99 E HA 0.184 4.534 4.350 -0.000 0.000 0.255 99 E C 0.675 177.276 176.600 0.002 0.000 1.187 99 E CA -0.284 56.117 56.400 0.002 0.000 0.941 99 E CB 0.648 30.349 29.700 0.001 0.000 1.010 99 E HN 0.548 nan 8.360 nan 0.000 0.458 100 G N 0.159 108.960 108.800 0.002 0.000 2.430 100 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.216 100 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.216 100 G C 0.179 175.080 174.900 0.001 0.000 1.146 100 G CA 0.643 45.744 45.100 0.002 0.000 0.793 100 G HN 0.654 nan 8.290 nan 0.000 0.537 101 D N -0.822 119.578 120.400 0.001 0.000 2.736 101 D HA 0.469 5.109 4.640 -0.000 0.000 0.243 101 D C 1.176 177.476 176.300 -0.000 0.000 1.304 101 D CA -0.046 53.954 54.000 0.000 0.000 0.934 101 D CB 1.845 42.645 40.800 0.001 0.000 1.382 101 D HN -0.000 nan 8.370 nan 0.000 0.571 102 A N 3.136 125.956 122.820 -0.001 0.000 1.892 102 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 102 A C 1.934 179.516 177.584 -0.003 0.000 1.188 102 A CA 1.861 53.897 52.037 -0.001 0.000 0.631 102 A CB -0.301 18.698 19.000 -0.002 0.000 0.822 102 A HN 0.591 nan 8.150 nan 0.000 0.447 103 E N -0.348 119.851 120.200 -0.003 0.000 2.077 103 E HA -0.192 4.157 4.350 -0.000 0.000 0.193 103 E C 1.997 178.595 176.600 -0.004 0.000 0.989 103 E CA 1.358 57.755 56.400 -0.004 0.000 0.800 103 E CB -0.556 29.142 29.700 -0.003 0.000 0.746 103 E HN 0.855 nan 8.360 nan 0.000 0.452 104 E N -0.119 120.080 120.200 -0.002 0.000 2.077 104 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 104 E C 2.243 178.842 176.600 -0.003 0.000 0.989 104 E CA 1.199 57.597 56.400 -0.002 0.000 0.800 104 E CB -0.248 29.452 29.700 0.000 0.000 0.746 104 E HN 0.161 nan 8.360 nan 0.000 0.452 105 L N 1.767 122.988 121.223 -0.003 0.000 2.017 105 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 105 L C 2.273 179.139 176.870 -0.007 0.000 1.073 105 L CA 1.865 56.703 54.840 -0.003 0.000 0.745 105 L CB -0.288 41.769 42.059 -0.002 0.000 0.894 105 L HN -0.094 nan 8.230 nan 0.000 0.432 106 K N -1.085 119.310 120.400 -0.008 0.000 2.057 106 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 106 K C 1.852 178.443 176.600 -0.014 0.000 1.049 106 K CA 1.851 58.131 56.287 -0.011 0.000 0.931 106 K CB -0.092 32.402 32.500 -0.010 0.000 0.714 106 K HN 0.306 nan 8.250 nan 0.000 0.440 107 V N 1.471 121.378 119.914 -0.012 0.000 2.358 107 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 107 V C 2.247 178.332 176.094 -0.016 0.000 1.047 107 V CA 1.357 63.649 62.300 -0.014 0.000 1.035 107 V CB -0.416 31.401 31.823 -0.010 0.000 0.658 107 V HN 0.347 nan 8.190 nan 0.000 0.452 108 L N -0.051 121.165 121.223 -0.012 0.000 2.056 108 L HA -0.081 4.259 4.340 -0.000 0.000 0.207 108 L C 2.148 179.006 176.870 -0.020 0.000 1.078 108 L CA 1.810 56.644 54.840 -0.010 0.000 0.749 108 L CB -0.503 41.554 42.059 -0.002 0.000 0.901 108 L HN 0.207 nan 8.230 nan 0.000 0.433 109 I N -0.738 119.818 120.570 -0.023 0.000 2.286 109 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 109 I C 2.440 178.524 176.117 -0.055 0.000 1.115 109 I CA 0.934 62.212 61.300 -0.037 0.000 1.392 109 I CB -0.324 37.658 38.000 -0.029 0.000 1.065 109 I HN 0.325 nan 8.210 nan 0.000 0.418 110 E N 1.256 121.429 120.200 -0.045 0.000 2.072 110 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 110 E C 2.104 178.665 176.600 -0.065 0.000 0.985 110 E CA 1.145 57.513 56.400 -0.053 0.000 0.801 110 E CB 0.023 29.700 29.700 -0.039 0.000 0.750 110 E HN 0.431 nan 8.360 nan 0.000 0.452 111 K N 0.065 120.434 120.400 -0.052 0.000 2.097 111 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 111 K C 2.172 178.722 176.600 -0.083 0.000 1.049 111 K CA 1.110 57.365 56.287 -0.052 0.000 0.933 111 K CB -0.005 32.478 32.500 -0.028 0.000 0.717 111 K HN -0.016 nan 8.250 nan 0.000 0.442 112 V N 2.240 122.099 119.914 -0.091 0.000 2.379 112 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 112 V C 1.710 177.630 176.094 -0.290 0.000 1.044 112 V CA 1.531 63.742 62.300 -0.149 0.000 1.036 112 V CB -0.480 31.289 31.823 -0.090 0.000 0.664 112 V HN 0.342 nan 8.190 nan 0.000 0.453 113 N N 0.234 118.805 118.700 -0.215 0.000 2.364 113 N HA -0.115 4.625 4.740 -0.000 0.000 0.183 113 N C 1.688 177.065 175.510 -0.222 0.000 1.022 113 N CA 1.180 54.095 53.050 -0.226 0.000 0.883 113 N CB -0.130 38.274 38.487 -0.138 0.000 0.965 113 N HN 0.382 nan 8.380 nan 0.000 0.438 114 V N 1.398 121.201 119.914 -0.184 0.000 2.407 114 V HA -0.074 4.046 4.120 -0.000 0.000 0.245 114 V C 2.310 178.289 176.094 -0.191 0.000 1.041 114 V CA 0.865 63.077 62.300 -0.148 0.000 1.040 114 V CB -0.364 31.401 31.823 -0.097 0.000 0.671 114 V HN 0.190 nan 8.190 nan 0.000 0.455 115 L N -0.309 120.766 121.223 -0.247 0.000 2.265 115 L HA -0.099 4.241 4.340 -0.000 0.000 0.215 115 L C 1.602 178.179 176.870 -0.487 0.000 1.117 115 L CA 1.083 55.759 54.840 -0.274 0.000 0.782 115 L CB -0.434 41.490 42.059 -0.225 0.000 0.914 115 L HN 0.249 nan 8.230 nan 0.000 0.441 116 K N 0.000 120.005 120.400 -0.659 0.000 2.780 116 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 116 K CA 0.000 55.880 56.287 -0.678 0.000 0.838 116 K CB 0.000 32.119 32.500 -0.634 0.000 1.064 116 K HN 0.000 nan 8.250 nan 0.000 0.543