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 3nz2_1_H DATA FIRST_RESID 4 DATA SEQUENCE SELEKXLKGE HFDGASAEIE ALRSQAGRLK LEINQSLDEA ERYALQRELF DATA SEQUENCE GHLGHKSCVQ PPFHCEFGKT IRIGDHTFIN XNVVXLDGAP ITIGDHVLIG DATA SEQUENCE PSTQFYTASH SLDYRRRQAW ETICKPIVIE DDVWIGGNVV INQGVTIGAR DATA SEQUENCE SVVAANSVVN QDVPPDTLVG GTPARILRSL KD 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.608 174.600 0.014 0.000 1.055 4 S CA 0.000 58.204 58.200 0.007 0.000 1.107 4 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 5 E N 0.593 120.813 120.200 0.034 0.000 2.209 5 E HA -0.092 4.258 4.350 0.000 0.000 0.196 5 E C 1.694 178.308 176.600 0.023 0.000 0.993 5 E CA 1.459 57.902 56.400 0.071 0.000 0.819 5 E CB -0.179 29.586 29.700 0.108 0.000 0.745 5 E HN 0.593 nan 8.360 nan 0.000 0.477 6 L N 0.835 122.036 121.223 -0.037 0.000 2.017 6 L HA -0.200 4.140 4.340 0.000 0.000 0.208 6 L C 1.909 178.682 176.870 -0.160 0.000 1.073 6 L CA 1.599 56.358 54.840 -0.135 0.000 0.745 6 L CB -0.008 41.976 42.059 -0.124 0.000 0.894 6 L HN 0.026 nan 8.230 nan 0.000 0.432 7 E N 0.184 120.330 120.200 -0.090 0.000 2.208 7 E HA -0.090 4.260 4.350 0.000 0.000 0.193 7 E C 0.897 177.461 176.600 -0.060 0.000 0.988 7 E CA 0.445 56.798 56.400 -0.079 0.000 0.828 7 E CB -0.097 29.575 29.700 -0.047 0.000 0.763 7 E HN 0.560 nan 8.360 nan 0.000 0.478 11 K N 0.515 120.878 120.400 -0.062 0.000 2.387 11 K HA 0.514 4.834 4.320 0.000 0.000 0.198 11 K C 1.211 177.805 176.600 -0.010 0.000 1.022 11 K CA 0.612 56.883 56.287 -0.027 0.000 1.128 11 K CB 0.459 32.949 32.500 -0.017 0.000 0.853 11 K HN 0.301 nan 8.250 nan 0.000 0.523 12 G N 1.730 110.529 108.800 -0.001 0.000 2.148 12 G HA2 -0.221 3.739 3.960 0.000 0.000 0.254 12 G HA3 -0.221 3.739 3.960 0.000 0.000 0.254 12 G C -0.151 174.741 174.900 -0.013 0.000 0.981 12 G CA 0.099 45.201 45.100 0.003 0.000 0.670 12 G HN 0.228 nan 8.290 nan 0.000 0.528 13 E N -0.150 120.068 120.200 0.030 0.000 2.280 13 E HA 0.452 4.802 4.350 0.000 0.000 0.261 13 E C 0.145 176.792 176.600 0.079 0.000 1.088 13 E CA -0.739 55.675 56.400 0.022 0.000 0.915 13 E CB 0.454 30.195 29.700 0.069 0.000 1.141 13 E HN 0.550 nan 8.360 nan 0.000 0.433 14 H N -0.010 119.131 119.070 0.119 0.000 2.764 14 H HA 0.226 4.782 4.556 0.000 0.000 0.341 14 H C -0.353 175.049 175.328 0.122 0.000 1.072 14 H CA 0.021 56.100 56.048 0.052 0.000 1.444 14 H CB 0.156 29.911 29.762 -0.011 0.000 1.458 14 H HN 0.271 nan 8.280 nan 0.000 0.572 15 F N -0.581 119.474 119.950 0.174 0.000 2.620 15 F HA 0.322 4.849 4.527 0.000 0.000 0.320 15 F C -0.678 175.188 175.800 0.111 0.000 1.069 15 F CA -1.554 56.511 58.000 0.109 0.000 0.953 15 F CB 1.060 40.101 39.000 0.068 0.000 1.322 15 F HN 0.269 nan 8.300 nan 0.000 0.479 16 D N 1.117 121.684 120.400 0.279 0.000 2.393 16 D HA 0.253 4.893 4.640 0.000 0.000 0.232 16 D C 1.124 177.623 176.300 0.332 0.000 1.192 16 D CA -0.031 54.082 54.000 0.188 0.000 0.882 16 D CB 1.334 42.211 40.800 0.128 0.000 1.038 16 D HN 0.857 nan 8.370 nan 0.000 0.499 17 G N 2.625 111.631 108.800 0.344 0.000 2.679 17 G HA2 -0.015 3.945 3.960 0.000 0.000 0.212 17 G HA3 -0.015 3.945 3.960 0.000 0.000 0.212 17 G C 1.005 176.085 174.900 0.299 0.000 1.137 17 G CA 0.536 45.912 45.100 0.460 0.000 0.787 17 G HN 0.543 nan 8.290 nan 0.000 0.534 18 A N 0.274 123.216 122.820 0.205 0.000 2.387 18 A HA 0.527 4.847 4.320 0.000 0.000 0.234 18 A C 1.467 179.121 177.584 0.116 0.000 1.253 18 A CA 0.613 52.737 52.037 0.145 0.000 0.894 18 A CB -0.127 18.932 19.000 0.098 0.000 0.963 18 A HN 0.471 nan 8.150 nan 0.000 0.508 19 S N -0.354 115.422 115.700 0.128 0.000 2.584 19 S HA 0.422 4.892 4.470 0.000 0.000 0.270 19 S C 1.381 176.030 174.600 0.082 0.000 1.346 19 S CA 0.132 58.388 58.200 0.093 0.000 1.018 19 S CB 1.180 64.436 63.200 0.095 0.000 0.899 19 S HN 0.942 nan 8.310 nan 0.000 0.542 20 A N 2.495 125.351 122.820 0.059 0.000 1.877 20 A HA -0.067 4.253 4.320 0.000 0.000 0.216 20 A C 2.123 179.737 177.584 0.049 0.000 1.186 20 A CA 1.642 53.710 52.037 0.052 0.000 0.620 20 A CB -1.039 17.983 19.000 0.037 0.000 0.822 20 A HN 0.977 nan 8.150 nan 0.000 0.443 21 E N -0.450 119.771 120.200 0.034 0.000 2.110 21 E HA -0.156 4.194 4.350 0.000 0.000 0.193 21 E C 1.907 178.523 176.600 0.027 0.000 0.988 21 E CA 1.162 57.573 56.400 0.019 0.000 0.804 21 E CB -0.311 29.386 29.700 -0.006 0.000 0.745 21 E HN 0.694 nan 8.360 nan 0.000 0.458 22 I N 1.396 121.986 120.570 0.034 0.000 2.226 22 I HA -0.259 3.911 4.170 0.000 0.000 0.245 22 I C 2.376 178.611 176.117 0.196 0.000 1.100 22 I CA 1.260 62.599 61.300 0.066 0.000 1.374 22 I CB -0.102 37.953 38.000 0.092 0.000 1.057 22 I HN 0.084 nan 8.210 nan 0.000 0.413 23 E N 0.515 120.806 120.200 0.152 0.000 2.106 23 E HA -0.214 4.136 4.350 0.000 0.000 0.192 23 E C 2.324 178.994 176.600 0.117 0.000 0.984 23 E CA 1.163 57.648 56.400 0.142 0.000 0.806 23 E CB -0.140 29.623 29.700 0.105 0.000 0.750 23 E HN 0.519 nan 8.360 nan 0.000 0.458 24 A N 1.073 123.947 122.820 0.090 0.000 1.902 24 A HA -0.181 4.139 4.320 0.000 0.000 0.217 24 A C 2.118 179.755 177.584 0.089 0.000 1.181 24 A CA 1.093 53.172 52.037 0.070 0.000 0.623 24 A CB -0.439 18.589 19.000 0.047 0.000 0.818 24 A HN 0.223 nan 8.150 nan 0.000 0.443 25 L N -0.182 121.116 121.223 0.125 0.000 2.072 25 L HA -0.019 4.321 4.340 0.000 0.000 0.205 25 L C 2.442 179.448 176.870 0.226 0.000 1.079 25 L CA 2.223 57.162 54.840 0.165 0.000 0.752 25 L CB -0.705 41.449 42.059 0.158 0.000 0.906 25 L HN 0.501 nan 8.230 nan 0.000 0.436 26 R N -1.041 119.636 120.500 0.294 0.000 2.096 26 R HA -0.198 4.142 4.340 0.000 0.000 0.240 26 R C 2.308 178.637 176.300 0.049 0.000 1.139 26 R CA 2.016 58.187 56.100 0.118 0.000 0.952 26 R CB -0.541 29.820 30.300 0.101 0.000 0.854 26 R HN 0.391 nan 8.270 nan 0.000 0.436 27 S N 0.277 116.016 115.700 0.065 0.000 2.382 27 S HA -0.227 4.243 4.470 0.000 0.000 0.228 27 S C 1.838 176.453 174.600 0.026 0.000 1.027 27 S CA 1.593 59.815 58.200 0.037 0.000 0.991 27 S CB -0.178 63.047 63.200 0.041 0.000 0.823 27 S HN 0.580 nan 8.310 nan 0.000 0.469 28 Q N 0.845 120.667 119.800 0.037 0.000 2.084 28 Q HA -0.070 4.270 4.340 0.000 0.000 0.202 28 Q C 2.049 178.051 176.000 0.004 0.000 0.978 28 Q CA 1.656 57.471 55.803 0.020 0.000 0.844 28 Q CB -0.445 28.310 28.738 0.029 0.000 0.898 28 Q HN 0.495 nan 8.270 nan 0.000 0.426 29 A N 0.692 123.521 122.820 0.016 0.000 1.929 29 A HA 0.009 4.329 4.320 0.000 0.000 0.216 29 A C 2.345 179.918 177.584 -0.018 0.000 1.176 29 A CA 1.267 53.301 52.037 -0.006 0.000 0.628 29 A CB -1.296 17.711 19.000 0.011 0.000 0.816 29 A HN 0.616 nan 8.150 nan 0.000 0.444 30 G N -0.300 108.491 108.800 -0.014 0.000 2.440 30 G HA2 -0.296 3.664 3.960 0.000 0.000 0.218 30 G HA3 -0.296 3.664 3.960 0.000 0.000 0.218 30 G C 1.755 176.650 174.900 -0.008 0.000 1.154 30 G CA 1.142 46.235 45.100 -0.011 0.000 0.767 30 G HN 0.572 nan 8.290 nan 0.000 0.552 31 R N -0.101 120.393 120.500 -0.011 0.000 2.066 31 R HA 0.098 4.438 4.340 0.000 0.000 0.232 31 R C 2.557 178.841 176.300 -0.027 0.000 1.131 31 R CA 1.029 57.120 56.100 -0.014 0.000 0.955 31 R CB -0.345 29.948 30.300 -0.012 0.000 0.851 31 R HN 0.397 nan 8.270 nan 0.000 0.432 32 L N 0.528 121.725 121.223 -0.043 0.000 2.156 32 L HA -0.105 4.235 4.340 0.000 0.000 0.208 32 L C 2.577 179.403 176.870 -0.074 0.000 1.095 32 L CA 1.159 55.955 54.840 -0.074 0.000 0.770 32 L CB -0.337 41.654 42.059 -0.113 0.000 0.914 32 L HN 0.180 nan 8.230 nan 0.000 0.439 33 K N 0.355 120.727 120.400 -0.045 0.000 2.001 33 K HA -0.241 4.079 4.320 0.000 0.000 0.214 33 K C 2.062 178.660 176.600 -0.004 0.000 1.050 33 K CA 1.593 57.874 56.287 -0.011 0.000 0.934 33 K CB -0.285 32.230 32.500 0.026 0.000 0.718 33 K HN 0.005 nan 8.250 nan 0.000 0.443 34 L N 1.501 122.725 121.223 0.002 0.000 1.990 34 L HA -0.276 4.064 4.340 0.000 0.000 0.213 34 L C 2.010 178.876 176.870 -0.006 0.000 1.072 34 L CA 1.912 56.755 54.840 0.005 0.000 0.755 34 L CB -0.330 41.732 42.059 0.004 0.000 0.889 34 L HN 0.274 nan 8.230 nan 0.000 0.432 35 E N -0.739 119.449 120.200 -0.020 0.000 2.077 35 E HA -0.235 4.115 4.350 0.000 0.000 0.193 35 E C 2.238 178.819 176.600 -0.032 0.000 0.989 35 E CA 1.591 57.976 56.400 -0.025 0.000 0.800 35 E CB -0.212 29.468 29.700 -0.034 0.000 0.746 35 E HN 0.511 nan 8.360 nan 0.000 0.452 36 I N 1.635 122.176 120.570 -0.048 0.000 2.099 36 I HA -0.281 3.889 4.170 0.000 0.000 0.239 36 I C 1.769 177.869 176.117 -0.029 0.000 1.066 36 I CA 0.965 62.232 61.300 -0.056 0.000 1.324 36 I CB -0.312 37.633 38.000 -0.092 0.000 1.037 36 I HN 0.088 nan 8.210 nan 0.000 0.401 37 N N 0.322 119.011 118.700 -0.017 0.000 2.520 37 N HA -0.198 4.542 4.740 0.000 0.000 0.185 37 N C 1.573 177.085 175.510 0.004 0.000 1.068 37 N CA 0.885 53.931 53.050 -0.006 0.000 0.911 37 N CB -0.126 38.362 38.487 0.002 0.000 0.961 37 N HN 0.528 nan 8.380 nan 0.000 0.446 38 Q N -0.473 119.327 119.800 0.001 0.000 2.246 38 Q HA 0.172 4.512 4.340 0.000 0.000 0.222 38 Q C -0.153 175.848 176.000 0.002 0.000 0.851 38 Q CA -0.195 55.611 55.803 0.005 0.000 0.945 38 Q CB 0.479 29.221 28.738 0.006 0.000 1.122 38 Q HN 0.038 nan 8.270 nan 0.000 0.508 39 S N 0.064 115.762 115.700 -0.004 0.000 2.549 39 S HA 0.135 4.605 4.470 0.000 0.000 0.283 39 S C 0.704 175.305 174.600 0.002 0.000 1.320 39 S CA -0.295 57.903 58.200 -0.003 0.000 1.058 39 S CB 0.451 63.645 63.200 -0.009 0.000 0.882 39 S HN 0.501 nan 8.310 nan 0.000 0.498 40 L N 3.373 124.599 121.223 0.004 0.000 2.628 40 L HA 0.328 4.668 4.340 0.000 0.000 0.229 40 L C 0.605 177.479 176.870 0.006 0.000 1.137 40 L CA 0.169 55.013 54.840 0.006 0.000 0.909 40 L CB 0.068 42.131 42.059 0.006 0.000 1.137 40 L HN 0.651 nan 8.230 nan 0.000 0.470 41 D N 0.587 120.990 120.400 0.006 0.000 2.440 41 D HA 0.040 4.680 4.640 0.000 0.000 0.239 41 D C 0.618 176.925 176.300 0.011 0.000 1.084 41 D CA -0.076 53.928 54.000 0.007 0.000 0.843 41 D CB 1.917 42.720 40.800 0.005 0.000 1.097 41 D HN 0.077 nan 8.370 nan 0.000 0.531 42 E N 2.636 122.843 120.200 0.012 0.000 2.077 42 E HA -0.181 4.169 4.350 0.000 0.000 0.193 42 E C 1.778 178.399 176.600 0.034 0.000 0.989 42 E CA 1.208 57.618 56.400 0.018 0.000 0.800 42 E CB 0.255 29.959 29.700 0.008 0.000 0.746 42 E HN 0.585 nan 8.360 nan 0.000 0.452 43 A N 0.950 123.785 122.820 0.025 0.000 1.877 43 A HA -0.223 4.097 4.320 0.000 0.000 0.216 43 A C 2.074 179.695 177.584 0.063 0.000 1.186 43 A CA 1.770 53.832 52.037 0.042 0.000 0.620 43 A CB -0.584 18.427 19.000 0.020 0.000 0.822 43 A HN 0.228 nan 8.150 nan 0.000 0.443 44 E N 0.046 120.265 120.200 0.032 0.000 2.153 44 E HA -0.184 4.166 4.350 0.000 0.000 0.194 44 E C 2.095 178.701 176.600 0.010 0.000 0.988 44 E CA 1.357 57.767 56.400 0.018 0.000 0.811 44 E CB -0.310 29.392 29.700 0.004 0.000 0.746 44 E HN 0.572 nan 8.360 nan 0.000 0.466 45 R N -1.267 119.244 120.500 0.019 0.000 2.081 45 R HA -0.185 4.155 4.340 0.000 0.000 0.235 45 R C 2.276 178.580 176.300 0.007 0.000 1.131 45 R CA 1.566 57.667 56.100 0.002 0.000 0.960 45 R CB -0.472 29.834 30.300 0.010 0.000 0.856 45 R HN 0.321 nan 8.270 nan 0.000 0.436 46 Y N 0.521 120.785 120.300 -0.061 0.000 2.133 46 Y HA -0.156 4.394 4.550 0.000 0.000 0.287 46 Y C 2.139 177.999 175.900 -0.065 0.000 1.134 46 Y CA 1.620 59.683 58.100 -0.063 0.000 1.133 46 Y CB -0.489 37.939 38.460 -0.053 0.000 0.987 46 Y HN 0.168 nan 8.280 nan 0.000 0.502 47 A N 0.258 123.095 122.820 0.029 0.000 1.927 47 A HA -0.241 4.079 4.320 0.000 0.000 0.220 47 A C 2.109 179.608 177.584 -0.141 0.000 1.185 47 A CA 2.071 54.074 52.037 -0.057 0.000 0.639 47 A CB -1.191 17.819 19.000 0.017 0.000 0.820 47 A HN 0.492 nan 8.150 nan 0.000 0.451 48 L N -0.404 120.744 121.223 -0.126 0.000 2.046 48 L HA -0.175 4.165 4.340 0.000 0.000 0.208 48 L C 2.634 179.351 176.870 -0.256 0.000 1.077 48 L CA 2.093 56.841 54.840 -0.153 0.000 0.747 48 L CB -1.286 40.702 42.059 -0.118 0.000 0.896 48 L HN 0.509 nan 8.230 nan 0.000 0.432 49 Q N -1.295 118.316 119.800 -0.315 0.000 2.226 49 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 49 Q C 2.269 178.003 176.000 -0.443 0.000 0.975 49 Q CA 1.206 56.726 55.803 -0.472 0.000 0.866 49 Q CB -0.061 28.475 28.738 -0.338 0.000 0.915 49 Q HN 0.352 nan 8.270 nan 0.000 0.440 50 R N 0.277 120.545 120.500 -0.386 0.000 2.193 50 R HA -0.068 4.272 4.340 0.000 0.000 0.213 50 R C 1.532 177.719 176.300 -0.189 0.000 1.055 50 R CA 0.837 56.758 56.100 -0.298 0.000 0.995 50 R CB 0.298 30.386 30.300 -0.352 0.000 0.893 50 R HN 0.267 nan 8.270 nan 0.000 0.459 51 E N -0.213 119.868 120.200 -0.198 0.000 2.170 51 E HA -0.131 4.219 4.350 0.000 0.000 0.191 51 E C 1.627 178.133 176.600 -0.158 0.000 0.981 51 E CA 0.436 56.753 56.400 -0.139 0.000 0.830 51 E CB 0.120 29.750 29.700 -0.118 0.000 0.775 51 E HN 0.120 nan 8.360 nan 0.000 0.470 52 L N 0.397 121.448 121.223 -0.287 0.000 2.005 52 L HA -0.022 4.318 4.340 0.000 0.000 0.207 52 L C 0.320 177.043 176.870 -0.245 0.000 1.072 52 L CA 1.413 56.037 54.840 -0.361 0.000 0.744 52 L CB -0.084 41.569 42.059 -0.676 0.000 0.895 52 L HN -0.140 nan 8.230 nan 0.000 0.433 53 F N -0.587 119.306 119.950 -0.094 0.000 2.371 53 F HA 0.421 4.948 4.527 0.000 0.000 0.329 53 F C 1.668 177.438 175.800 -0.050 0.000 1.107 53 F CA -0.626 57.327 58.000 -0.079 0.000 1.137 53 F CB 0.366 39.276 39.000 -0.150 0.000 1.214 53 F HN -0.057 nan 8.300 nan 0.000 0.536 54 G N -0.566 108.368 108.800 0.225 0.000 2.408 54 G HA2 -0.118 3.842 3.960 0.000 0.000 0.217 54 G HA3 -0.118 3.842 3.960 0.000 0.000 0.217 54 G C 0.189 175.192 174.900 0.171 0.000 1.150 54 G CA 0.776 45.959 45.100 0.139 0.000 0.776 54 G HN 0.588 nan 8.290 nan 0.000 0.542 55 H N -1.784 117.307 119.070 0.034 0.000 3.046 55 H HA 0.511 5.067 4.556 0.000 0.000 0.363 55 H C -2.120 173.178 175.328 -0.051 0.000 1.203 55 H CA -0.752 55.292 56.048 -0.007 0.000 1.169 55 H CB 2.304 32.051 29.762 -0.026 0.000 1.851 55 H HN 0.079 nan 8.280 nan 0.000 0.546 56 L N 3.596 124.510 121.223 -0.516 0.000 2.491 56 L HA 0.515 4.855 4.340 0.000 0.000 0.267 56 L C -0.232 176.457 176.870 -0.302 0.000 0.971 56 L CA -0.083 54.574 54.840 -0.305 0.000 0.857 56 L CB 1.434 43.357 42.059 -0.227 0.000 1.226 56 L HN 0.759 nan 8.230 nan 0.000 0.408 57 G N 1.443 110.197 108.800 -0.076 0.000 2.653 57 G HA2 0.157 4.117 3.960 0.000 0.000 0.265 57 G HA3 0.157 4.117 3.960 0.000 0.000 0.265 57 G C -0.803 174.140 174.900 0.071 0.000 1.237 57 G CA -0.434 44.693 45.100 0.044 0.000 0.946 57 G HN 0.800 nan 8.290 nan 0.000 0.522 58 H N 0.004 119.023 119.070 -0.086 0.000 3.046 58 H HA 0.090 4.646 4.556 0.000 0.000 0.303 58 H C 1.086 176.192 175.328 -0.369 0.000 1.002 58 H CA 0.790 56.732 56.048 -0.177 0.000 1.460 58 H CB 0.191 29.858 29.762 -0.157 0.000 1.493 58 H HN 0.604 nan 8.280 nan 0.000 0.559 59 K N 2.156 122.205 120.400 -0.585 0.000 3.160 59 K HA -0.175 4.145 4.320 0.000 0.000 0.280 59 K C -0.522 175.918 176.600 -0.266 0.000 1.154 59 K CA 0.810 56.794 56.287 -0.506 0.000 0.822 59 K CB -1.210 30.951 32.500 -0.565 0.000 1.239 59 K HN 0.540 nan 8.250 nan 0.000 0.489 60 S N -0.194 115.423 115.700 -0.140 0.000 2.578 60 S HA 0.450 4.920 4.470 0.000 0.000 0.283 60 S C -0.253 174.353 174.600 0.011 0.000 1.195 60 S CA -0.750 57.420 58.200 -0.049 0.000 1.050 60 S CB 2.259 65.428 63.200 -0.052 0.000 1.012 60 S HN 0.387 nan 8.310 nan 0.000 0.511 61 C N 3.028 122.309 119.300 -0.032 0.000 2.547 61 C HA 0.759 5.219 4.460 0.000 0.000 0.313 61 C C -0.984 173.838 174.990 -0.280 0.000 1.191 61 C CA -0.298 58.672 59.018 -0.080 0.000 1.474 61 C CB 0.280 28.023 27.740 0.005 0.000 2.081 61 C HN 0.636 nan 8.230 nan 0.000 0.476 62 V N 7.218 126.985 119.914 -0.245 0.000 2.380 62 V HA 0.356 4.476 4.120 0.000 0.000 0.286 62 V C -0.524 175.417 176.094 -0.255 0.000 1.015 62 V CA -0.384 61.713 62.300 -0.339 0.000 0.834 62 V CB 1.320 32.922 31.823 -0.367 0.000 1.009 62 V HN 0.829 nan 8.190 nan 0.000 0.428 63 Q N 5.729 125.353 119.800 -0.293 0.000 2.297 63 Q HA 0.310 4.650 4.340 0.000 0.000 0.267 63 Q C -2.405 173.574 176.000 -0.035 0.000 1.006 63 Q CA -1.746 53.976 55.803 -0.135 0.000 0.896 63 Q CB 1.214 29.885 28.738 -0.112 0.000 1.186 63 Q HN 0.411 nan 8.270 nan 0.000 0.392 64 P HA 0.226 nan 4.420 nan 0.000 0.277 64 P C -2.307 175.000 177.300 0.011 0.000 1.240 64 P CA -1.252 61.850 63.100 0.003 0.000 0.798 64 P CB -0.066 31.631 31.700 -0.004 0.000 0.979 65 P HA 0.346 nan 4.420 nan 0.000 0.282 65 P C -1.446 175.739 177.300 -0.190 0.000 1.249 65 P CA -0.185 62.858 63.100 -0.095 0.000 0.806 65 P CB 0.622 32.278 31.700 -0.072 0.000 0.984 66 F N 2.796 122.475 119.950 -0.451 0.000 2.520 66 F HA 0.429 4.956 4.527 0.000 0.000 0.322 66 F C -0.624 174.846 175.800 -0.550 0.000 1.103 66 F CA -0.532 57.231 58.000 -0.395 0.000 0.926 66 F CB 1.607 40.521 39.000 -0.143 0.000 1.154 66 F HN 0.298 nan 8.300 nan 0.000 0.453 67 H N 5.026 123.680 119.070 -0.693 0.000 2.547 67 H HA 0.597 5.153 4.556 0.000 0.000 0.342 67 H C -0.709 174.240 175.328 -0.632 0.000 1.048 67 H CA -0.669 55.091 56.048 -0.480 0.000 1.204 67 H CB 1.384 30.998 29.762 -0.247 0.000 1.493 67 H HN 0.948 nan 8.280 nan 0.000 0.511 68 C N 1.060 120.235 119.300 -0.207 0.000 3.288 68 C HA 0.404 4.864 4.460 0.000 0.000 0.318 68 C C 1.182 176.119 174.990 -0.088 0.000 1.356 68 C CA -0.682 58.270 59.018 -0.109 0.000 1.359 68 C CB 1.926 29.722 27.740 0.094 0.000 1.688 68 C HN 0.883 nan 8.230 nan 0.000 0.467 69 E N -0.034 120.072 120.200 -0.157 0.000 2.075 69 E HA 0.099 4.449 4.350 0.000 0.000 0.190 69 E C 0.659 176.929 176.600 -0.549 0.000 0.969 69 E CA 1.450 57.577 56.400 -0.456 0.000 0.815 69 E CB 0.047 29.270 29.700 -0.796 0.000 0.776 69 E HN 0.780 nan 8.360 nan 0.000 0.457 70 F N -1.536 118.454 119.950 0.067 0.000 2.711 70 F HA 0.329 4.856 4.527 0.000 0.000 0.296 70 F C 1.766 177.608 175.800 0.071 0.000 1.096 70 F CA 0.498 58.530 58.000 0.055 0.000 1.280 70 F CB 0.452 39.474 39.000 0.036 0.000 1.060 70 F HN 0.138 nan 8.300 nan 0.000 0.608 71 G N 0.770 109.744 108.800 0.290 0.000 3.639 71 G HA2 -0.397 3.563 3.960 0.000 0.000 0.224 71 G HA3 -0.397 3.563 3.960 0.000 0.000 0.224 71 G C 1.581 176.662 174.900 0.302 0.000 1.339 71 G CA 0.870 46.143 45.100 0.289 0.000 0.933 71 G HN 0.141 nan 8.290 nan 0.000 0.568 72 K N 0.624 121.142 120.400 0.197 0.000 2.280 72 K HA 0.017 4.337 4.320 0.000 0.000 0.202 72 K C 2.324 178.998 176.600 0.123 0.000 1.047 72 K CA 1.571 57.942 56.287 0.140 0.000 0.942 72 K CB -0.799 31.750 32.500 0.081 0.000 0.739 72 K HN 0.562 nan 8.250 nan 0.000 0.457 73 T N 0.118 114.752 114.554 0.134 0.000 3.148 73 T HA 0.146 4.496 4.350 0.000 0.000 0.253 73 T C 0.504 175.255 174.700 0.085 0.000 1.134 73 T CA -0.042 62.109 62.100 0.086 0.000 1.051 73 T CB -0.014 68.906 68.868 0.087 0.000 0.959 73 T HN -0.016 nan 8.240 nan 0.000 0.525 74 I N 2.535 123.174 120.570 0.115 0.000 2.339 74 I HA 0.442 4.612 4.170 0.000 0.000 0.290 74 I C -0.174 175.915 176.117 -0.046 0.000 0.994 74 I CA -0.833 60.480 61.300 0.021 0.000 1.191 74 I CB 1.368 39.374 38.000 0.011 0.000 1.343 74 I HN -0.075 nan 8.210 nan 0.000 0.458 75 R N 7.156 127.614 120.500 -0.070 0.000 2.480 75 R HA 0.720 5.060 4.340 0.000 0.000 0.306 75 R C -1.179 175.069 176.300 -0.087 0.000 0.958 75 R CA -0.743 55.335 56.100 -0.037 0.000 0.861 75 R CB 2.452 32.753 30.300 0.002 0.000 1.171 75 R HN 0.520 nan 8.270 nan 0.000 0.445 76 I N 1.197 121.716 120.570 -0.084 0.000 2.545 76 I HA 0.367 4.537 4.170 0.000 0.000 0.292 76 I C 0.848 176.965 176.117 0.000 0.000 1.040 76 I CA -0.607 60.620 61.300 -0.120 0.000 1.068 76 I CB 2.289 40.114 38.000 -0.291 0.000 1.251 76 I HN 0.719 nan 8.210 nan 0.000 0.424 77 G N 3.436 112.228 108.800 -0.013 0.000 2.624 77 G HA2 0.185 4.145 3.960 0.000 0.000 0.217 77 G HA3 0.185 4.145 3.960 0.000 0.000 0.217 77 G C -0.726 174.167 174.900 -0.011 0.000 1.506 77 G CA -0.154 44.955 45.100 0.014 0.000 1.072 77 G HN 0.506 nan 8.290 nan 0.000 0.568 78 D N -0.874 119.496 120.400 -0.050 0.000 2.163 78 D HA 0.433 5.073 4.640 0.000 0.000 0.248 78 D C -0.313 175.871 176.300 -0.193 0.000 1.035 78 D CA -0.201 53.717 54.000 -0.136 0.000 0.872 78 D CB 0.903 41.670 40.800 -0.055 0.000 1.183 78 D HN 0.534 nan 8.370 nan 0.000 0.445 79 H N -0.966 118.020 119.070 -0.140 0.000 2.741 79 H HA -0.143 4.413 4.556 0.000 0.000 0.305 79 H C -0.441 174.849 175.328 -0.063 0.000 1.169 79 H CA 0.923 56.898 56.048 -0.123 0.000 1.144 79 H CB -1.708 27.944 29.762 -0.184 0.000 1.397 79 H HN 0.109 nan 8.280 nan 0.000 0.409 80 T N 0.815 115.381 114.554 0.018 0.000 2.771 80 T HA 0.434 4.784 4.350 0.000 0.000 0.281 80 T C -0.326 174.432 174.700 0.096 0.000 0.982 80 T CA -0.610 61.522 62.100 0.055 0.000 0.978 80 T CB 0.857 69.719 68.868 -0.010 0.000 0.930 80 T HN 0.304 nan 8.240 nan 0.000 0.447 81 F N 4.853 124.801 119.950 -0.003 0.000 2.444 81 F HA 0.681 5.208 4.527 0.000 0.000 0.342 81 F C -0.990 174.815 175.800 0.009 0.000 1.121 81 F CA -1.090 56.907 58.000 -0.006 0.000 0.997 81 F CB 0.652 39.651 39.000 -0.002 0.000 1.130 81 F HN 0.410 nan 8.300 nan 0.000 0.454 82 I N 5.989 126.192 120.570 -0.611 0.000 2.406 82 I HA 0.253 4.423 4.170 0.000 0.000 0.290 82 I C -0.206 175.514 176.117 -0.662 0.000 0.999 82 I CA -0.857 60.211 61.300 -0.387 0.000 1.124 82 I CB 1.401 39.240 38.000 -0.268 0.000 1.289 82 I HN 0.613 nan 8.210 nan 0.000 0.441 86 V N 1.126 121.089 119.914 0.083 0.000 2.637 86 V HA 0.368 4.488 4.120 0.000 0.000 0.296 86 V C 0.712 176.726 176.094 -0.132 0.000 1.046 86 V CA -0.060 62.275 62.300 0.058 0.000 1.066 86 V CB 1.320 33.241 31.823 0.164 0.000 0.968 86 V HN -0.093 nan 8.190 nan 0.000 0.483 90 D N 0.742 121.274 120.400 0.220 0.000 2.892 90 D HA 0.156 4.796 4.640 0.000 0.000 0.291 90 D C 1.328 177.846 176.300 0.362 0.000 1.341 90 D CA -0.041 54.121 54.000 0.270 0.000 0.844 90 D CB 0.963 41.913 40.800 0.250 0.000 1.093 90 D HN 0.506 nan 8.370 nan 0.000 0.480 91 G N -0.180 108.817 108.800 0.328 0.000 2.470 91 G HA2 0.146 4.106 3.960 0.000 0.000 0.220 91 G HA3 0.146 4.106 3.960 0.000 0.000 0.220 91 G C 0.631 175.493 174.900 -0.063 0.000 1.121 91 G CA 0.604 45.793 45.100 0.148 0.000 0.766 91 G HN 0.624 nan 8.290 nan 0.000 0.553 92 A N -0.487 122.351 122.820 0.031 0.000 2.384 92 A HA 0.787 5.107 4.320 0.000 0.000 0.312 92 A C -2.861 174.746 177.584 0.038 0.000 1.113 92 A CA -1.682 50.356 52.037 0.001 0.000 0.779 92 A CB 1.407 20.418 19.000 0.018 0.000 1.307 92 A HN -0.006 nan 8.150 nan 0.000 0.436 93 P HA 0.302 nan 4.420 nan 0.000 0.268 93 P C -0.989 176.344 177.300 0.055 0.000 1.204 93 P CA 0.588 63.707 63.100 0.031 0.000 0.768 93 P CB 0.259 31.965 31.700 0.011 0.000 0.842 94 I N 2.647 123.251 120.570 0.057 0.000 2.389 94 I HA 0.277 4.447 4.170 0.000 0.000 0.288 94 I C -0.064 176.065 176.117 0.019 0.000 0.999 94 I CA -0.162 61.176 61.300 0.063 0.000 1.129 94 I CB 1.743 39.779 38.000 0.061 0.000 1.288 94 I HN 0.147 nan 8.210 nan 0.000 0.444 95 T N 7.067 121.640 114.554 0.032 0.000 2.812 95 T HA 0.653 5.003 4.350 0.000 0.000 0.282 95 T C -0.322 174.389 174.700 0.018 0.000 0.990 95 T CA -0.345 61.760 62.100 0.008 0.000 0.960 95 T CB 1.254 70.128 68.868 0.010 0.000 0.948 95 T HN 0.237 nan 8.240 nan 0.000 0.438 96 I N 2.027 122.589 120.570 -0.013 0.000 2.509 96 I HA 0.557 4.727 4.170 0.000 0.000 0.293 96 I C 1.072 177.190 176.117 0.002 0.000 1.020 96 I CA -0.705 60.596 61.300 0.001 0.000 1.088 96 I CB 2.032 40.003 38.000 -0.048 0.000 1.267 96 I HN 0.752 nan 8.210 nan 0.000 0.430 97 G N 3.955 112.772 108.800 0.029 0.000 2.514 97 G HA2 0.209 4.170 3.960 0.000 0.000 0.245 97 G HA3 0.209 4.170 3.960 0.000 0.000 0.245 97 G C -0.569 174.339 174.900 0.014 0.000 1.488 97 G CA -0.329 44.788 45.100 0.028 0.000 1.063 97 G HN 0.550 nan 8.290 nan 0.000 0.557 98 D N -1.171 119.237 120.400 0.015 0.000 2.268 98 D HA 0.342 4.982 4.640 0.000 0.000 0.249 98 D C -0.159 176.133 176.300 -0.014 0.000 1.008 98 D CA -0.318 53.637 54.000 -0.074 0.000 0.939 98 D CB 0.801 41.527 40.800 -0.124 0.000 1.170 98 D HN 0.610 nan 8.370 nan 0.000 0.468 99 H N -1.913 117.229 119.070 0.120 0.000 2.776 99 H HA -0.134 4.422 4.556 0.000 0.000 0.300 99 H C -0.406 174.972 175.328 0.083 0.000 1.161 99 H CA -0.050 56.052 56.048 0.091 0.000 1.147 99 H CB -1.475 28.316 29.762 0.049 0.000 1.366 99 H HN 0.012 nan 8.280 nan 0.000 0.397 100 V N 1.314 121.316 119.914 0.147 0.000 2.567 100 V HA 0.309 4.429 4.120 0.000 0.000 0.289 100 V C 0.704 176.901 176.094 0.172 0.000 1.049 100 V CA -0.462 61.930 62.300 0.153 0.000 0.969 100 V CB 1.828 33.725 31.823 0.123 0.000 0.995 100 V HN 0.218 nan 8.190 nan 0.000 0.471 101 L N 6.062 127.410 121.223 0.209 0.000 2.343 101 L HA 0.607 4.947 4.340 0.000 0.000 0.278 101 L C -0.805 176.274 176.870 0.348 0.000 0.996 101 L CA -0.209 54.776 54.840 0.243 0.000 0.831 101 L CB 1.640 43.736 42.059 0.062 0.000 1.232 101 L HN 0.487 nan 8.230 nan 0.000 0.413 102 I N 2.189 122.958 120.570 0.331 0.000 2.433 102 I HA 0.453 4.623 4.170 0.000 0.000 0.292 102 I C 0.807 177.120 176.117 0.328 0.000 1.001 102 I CA -0.459 61.033 61.300 0.321 0.000 1.119 102 I CB 2.068 40.224 38.000 0.261 0.000 1.289 102 I HN 0.579 nan 8.210 nan 0.000 0.438 103 G N 5.700 114.689 108.800 0.315 0.000 2.572 103 G HA2 0.441 4.401 3.960 0.000 0.000 0.261 103 G HA3 0.441 4.401 3.960 0.000 0.000 0.261 103 G C -2.707 172.320 174.900 0.211 0.000 1.197 103 G CA -1.074 44.192 45.100 0.277 0.000 0.870 103 G HN 0.277 nan 8.290 nan 0.000 0.548 104 P HA 0.143 nan 4.420 nan 0.000 0.268 104 P C 0.445 177.820 177.300 0.125 0.000 1.208 104 P CA 0.231 63.422 63.100 0.151 0.000 0.777 104 P CB 0.802 32.583 31.700 0.136 0.000 0.875 105 S N -2.078 113.690 115.700 0.113 0.000 3.358 105 S HA -0.155 4.315 4.470 0.000 0.000 0.309 105 S C 0.524 175.178 174.600 0.091 0.000 1.247 105 S CA 1.363 59.620 58.200 0.096 0.000 0.961 105 S CB -2.480 60.768 63.200 0.079 0.000 1.074 105 S HN 0.652 nan 8.310 nan 0.000 0.625 106 T N 3.095 117.721 114.554 0.120 0.000 2.913 106 T HA 0.338 4.688 4.350 0.000 0.000 0.297 106 T C 0.235 175.012 174.700 0.128 0.000 1.029 106 T CA -0.129 62.042 62.100 0.119 0.000 1.104 106 T CB 0.556 69.536 68.868 0.187 0.000 0.964 106 T HN 0.167 nan 8.240 nan 0.000 0.532 107 Q N 1.987 121.783 119.800 -0.007 0.000 2.337 107 Q HA 0.445 4.785 4.340 0.000 0.000 0.266 107 Q C -1.240 174.600 176.000 -0.268 0.000 1.023 107 Q CA -0.304 55.406 55.803 -0.155 0.000 0.829 107 Q CB 2.003 30.447 28.738 -0.490 0.000 1.306 107 Q HN 0.628 nan 8.270 nan 0.000 0.449 108 F N 2.240 121.977 119.950 -0.355 0.000 2.445 108 F HA 0.336 4.863 4.527 0.000 0.000 0.348 108 F C -0.762 174.995 175.800 -0.071 0.000 1.125 108 F CA -0.943 56.919 58.000 -0.230 0.000 0.983 108 F CB 1.190 40.158 39.000 -0.053 0.000 1.198 108 F HN 0.369 nan 8.300 nan 0.000 0.436 109 Y N 1.717 122.081 120.300 0.105 0.000 2.587 109 Y HA 0.186 4.736 4.550 0.000 0.000 0.328 109 Y C 1.405 177.341 175.900 0.060 0.000 0.980 109 Y CA -1.813 56.327 58.100 0.066 0.000 1.272 109 Y CB 0.687 39.157 38.460 0.017 0.000 1.094 109 Y HN 0.628 nan 8.280 nan 0.000 0.503 110 T N -1.229 113.466 114.554 0.235 0.000 2.995 110 T HA 0.245 4.595 4.350 0.000 0.000 0.269 110 T C 0.886 175.652 174.700 0.111 0.000 1.091 110 T CA 0.547 62.739 62.100 0.153 0.000 1.128 110 T CB 0.057 69.008 68.868 0.138 0.000 0.891 110 T HN 0.476 nan 8.240 nan 0.000 0.492 111 A N 0.428 123.311 122.820 0.105 0.000 2.303 111 A HA 0.761 5.081 4.320 0.000 0.000 0.317 111 A C 0.110 177.629 177.584 -0.108 0.000 1.149 111 A CA -0.614 51.433 52.037 0.016 0.000 0.822 111 A CB 1.381 20.403 19.000 0.036 0.000 1.131 111 A HN 0.358 nan 8.150 nan 0.000 0.493 112 S N -0.452 115.117 115.700 -0.218 0.000 2.671 112 S HA 0.717 5.187 4.470 0.000 0.000 0.277 112 S C -1.092 173.201 174.600 -0.512 0.000 1.165 112 S CA -0.710 57.310 58.200 -0.300 0.000 0.822 112 S CB 0.938 64.084 63.200 -0.090 0.000 1.150 112 S HN 0.809 nan 8.310 nan 0.000 0.479 113 H N -0.003 119.083 119.070 0.026 0.000 2.869 113 H HA 0.531 5.087 4.556 0.000 0.000 0.342 113 H C -0.285 175.070 175.328 0.045 0.000 1.250 113 H CA -0.625 55.447 56.048 0.039 0.000 1.217 113 H CB 1.166 30.942 29.762 0.023 0.000 1.917 113 H HN 0.547 nan 8.280 nan 0.000 0.586 114 S N -0.142 115.679 115.700 0.202 0.000 2.610 114 S HA 0.181 4.651 4.470 0.000 0.000 0.273 114 S C 1.282 175.944 174.600 0.104 0.000 1.274 114 S CA -0.662 57.611 58.200 0.121 0.000 1.023 114 S CB 0.283 63.542 63.200 0.099 0.000 0.962 114 S HN 0.488 nan 8.310 nan 0.000 0.523 115 L N 1.587 122.856 121.223 0.077 0.000 2.395 115 L HA 0.129 4.469 4.340 0.000 0.000 0.218 115 L C 0.650 177.567 176.870 0.078 0.000 1.130 115 L CA 0.376 55.259 54.840 0.073 0.000 0.826 115 L CB -0.180 41.913 42.059 0.058 0.000 0.941 115 L HN 0.645 nan 8.230 nan 0.000 0.451 116 D N -0.361 120.070 120.400 0.051 0.000 2.336 116 D HA -0.068 4.572 4.640 0.000 0.000 0.249 116 D C 1.019 177.309 176.300 -0.016 0.000 1.213 116 D CA -0.328 53.678 54.000 0.011 0.000 0.870 116 D CB 0.846 41.619 40.800 -0.045 0.000 1.076 116 D HN 0.231 nan 8.370 nan 0.000 0.483 117 Y N 3.558 123.865 120.300 0.012 0.000 2.483 117 Y HA -0.050 4.500 4.550 0.000 0.000 0.291 117 Y C 1.550 177.452 175.900 0.003 0.000 1.143 117 Y CA 0.856 58.959 58.100 0.006 0.000 1.289 117 Y CB -0.211 38.250 38.460 0.001 0.000 0.983 117 Y HN 0.294 nan 8.280 nan 0.000 0.556 118 R N 0.570 120.573 120.500 -0.829 0.000 2.236 118 R HA 0.108 4.448 4.340 0.000 0.000 0.208 118 R C 1.288 177.440 176.300 -0.247 0.000 1.036 118 R CA 0.743 56.474 56.100 -0.615 0.000 1.001 118 R CB -0.103 29.815 30.300 -0.637 0.000 0.896 118 R HN 0.350 nan 8.270 nan 0.000 0.464 119 R N 0.298 120.698 120.500 -0.166 0.000 2.515 119 R HA 0.201 4.541 4.340 0.000 0.000 0.294 119 R C 0.920 177.206 176.300 -0.022 0.000 1.021 119 R CA 0.001 56.050 56.100 -0.085 0.000 1.081 119 R CB 0.516 30.785 30.300 -0.052 0.000 1.263 119 R HN 0.071 nan 8.270 nan 0.000 0.557 120 R N -0.537 119.960 120.500 -0.005 0.000 2.531 120 R HA 0.112 4.452 4.340 0.000 0.000 0.316 120 R C 1.107 177.455 176.300 0.080 0.000 0.955 120 R CA -0.006 56.115 56.100 0.036 0.000 1.120 120 R CB 0.703 31.019 30.300 0.026 0.000 1.361 120 R HN 0.202 nan 8.270 nan 0.000 0.534 121 Q N 0.066 119.892 119.800 0.043 0.000 2.369 121 Q HA 0.076 4.416 4.340 0.000 0.000 0.206 121 Q C 1.258 177.240 176.000 -0.030 0.000 0.963 121 Q CA 1.059 56.887 55.803 0.041 0.000 0.894 121 Q CB 0.425 29.172 28.738 0.013 0.000 0.965 121 Q HN 0.166 nan 8.270 nan 0.000 0.475 122 A N -0.666 122.135 122.820 -0.032 0.000 2.415 122 A HA 0.058 4.378 4.320 0.000 0.000 0.248 122 A C -0.688 176.927 177.584 0.051 0.000 1.299 122 A CA -0.495 51.482 52.037 -0.099 0.000 0.899 122 A CB -0.198 18.740 19.000 -0.103 0.000 0.997 122 A HN 0.503 nan 8.150 nan 0.000 0.506 123 W N 0.153 121.405 121.300 -0.079 0.000 5.121 123 W HA -0.173 4.487 4.660 0.000 0.000 0.372 123 W C -0.345 176.159 176.519 -0.025 0.000 1.394 123 W CA 0.465 57.764 57.345 -0.076 0.000 0.885 123 W CB -2.467 26.966 29.460 -0.045 0.000 2.520 123 W HN 0.508 nan 8.180 nan 0.000 1.455 124 E N -0.222 120.081 120.200 0.172 0.000 2.392 124 E HA 0.457 4.807 4.350 0.000 0.000 0.264 124 E C 0.743 177.503 176.600 0.267 0.000 1.024 124 E CA 0.670 57.144 56.400 0.123 0.000 0.903 124 E CB 0.527 30.235 29.700 0.013 0.000 0.963 124 E HN -0.040 nan 8.360 nan 0.000 0.432 125 T N 2.876 117.490 114.554 0.100 0.000 2.971 125 T HA 0.426 4.777 4.350 0.000 0.000 0.304 125 T C -0.794 173.940 174.700 0.056 0.000 1.038 125 T CA -0.697 61.428 62.100 0.041 0.000 1.007 125 T CB 0.746 69.638 68.868 0.040 0.000 1.055 125 T HN 0.188 nan 8.240 nan 0.000 0.451 126 I N 2.158 122.740 120.570 0.021 0.000 2.378 126 I HA 0.411 4.581 4.170 0.000 0.000 0.291 126 I C -0.151 176.009 176.117 0.071 0.000 0.992 126 I CA -0.650 60.663 61.300 0.021 0.000 1.154 126 I CB 1.146 39.108 38.000 -0.063 0.000 1.315 126 I HN 0.700 nan 8.210 nan 0.000 0.448 127 C N 6.477 125.849 119.300 0.121 0.000 2.351 127 C HA 0.541 5.001 4.460 0.000 0.000 0.326 127 C C 0.338 175.353 174.990 0.043 0.000 1.272 127 C CA -0.809 58.260 59.018 0.086 0.000 1.650 127 C CB 0.991 28.782 27.740 0.085 0.000 2.257 127 C HN 0.660 nan 8.230 nan 0.000 0.505 128 K N 3.848 124.274 120.400 0.043 0.000 2.371 128 K HA 0.513 4.833 4.320 0.000 0.000 0.251 128 K C -2.746 173.881 176.600 0.045 0.000 0.934 128 K CA -1.370 54.936 56.287 0.032 0.000 0.798 128 K CB 2.239 34.753 32.500 0.024 0.000 1.204 128 K HN 0.392 nan 8.250 nan 0.000 0.427 129 P HA 0.142 nan 4.420 nan 0.000 0.271 129 P C -0.672 176.664 177.300 0.060 0.000 1.216 129 P CA 0.048 63.177 63.100 0.048 0.000 0.776 129 P CB 0.656 32.374 31.700 0.030 0.000 0.881 130 I N 2.081 122.704 120.570 0.089 0.000 2.441 130 I HA 0.341 4.511 4.170 0.000 0.000 0.295 130 I C -0.106 176.074 176.117 0.105 0.000 0.994 130 I CA -1.045 60.318 61.300 0.105 0.000 1.144 130 I CB 2.034 40.142 38.000 0.179 0.000 1.314 130 I HN 0.002 nan 8.210 nan 0.000 0.445 131 V N 7.102 127.066 119.914 0.083 0.000 2.487 131 V HA 0.467 4.587 4.120 0.000 0.000 0.298 131 V C -0.153 175.993 176.094 0.086 0.000 1.028 131 V CA -0.463 61.881 62.300 0.073 0.000 0.860 131 V CB 1.956 33.806 31.823 0.045 0.000 0.991 131 V HN 0.472 nan 8.190 nan 0.000 0.427 132 I N 4.147 124.778 120.570 0.102 0.000 2.362 132 I HA 0.427 4.597 4.170 0.000 0.000 0.289 132 I C 0.502 176.668 176.117 0.081 0.000 0.994 132 I CA -0.453 60.913 61.300 0.110 0.000 1.158 132 I CB 1.679 39.781 38.000 0.170 0.000 1.315 132 I HN 0.647 nan 8.210 nan 0.000 0.451 133 E N 4.207 124.451 120.200 0.073 0.000 2.405 133 E HA 0.136 4.486 4.350 0.000 0.000 0.253 133 E C -0.760 175.888 176.600 0.081 0.000 1.257 133 E CA -0.754 55.685 56.400 0.065 0.000 0.960 133 E CB 0.768 30.501 29.700 0.055 0.000 1.077 133 E HN 0.415 nan 8.360 nan 0.000 0.512 134 D N 1.297 121.746 120.400 0.081 0.000 2.400 134 D HA -0.019 4.621 4.640 0.000 0.000 0.238 134 D C -0.089 176.284 176.300 0.123 0.000 1.157 134 D CA 0.518 54.582 54.000 0.108 0.000 0.889 134 D CB 0.330 41.199 40.800 0.114 0.000 1.199 134 D HN 0.348 nan 8.370 nan 0.000 0.436 135 D N -0.690 119.806 120.400 0.159 0.000 3.041 135 D HA -0.157 4.483 4.640 0.000 0.000 0.220 135 D C -0.413 175.975 176.300 0.147 0.000 1.157 135 D CA 0.448 54.535 54.000 0.144 0.000 0.876 135 D CB -1.243 39.615 40.800 0.096 0.000 1.107 135 D HN 0.077 nan 8.370 nan 0.000 0.422 136 V N 0.445 120.455 119.914 0.160 0.000 2.546 136 V HA 0.328 4.448 4.120 0.000 0.000 0.284 136 V C 0.286 176.546 176.094 0.276 0.000 1.050 136 V CA -0.545 61.864 62.300 0.182 0.000 0.981 136 V CB 1.609 33.520 31.823 0.147 0.000 0.990 136 V HN 0.208 nan 8.190 nan 0.000 0.474 137 W N 6.893 128.228 121.300 0.058 0.000 2.361 137 W HA 0.666 5.326 4.660 -0.000 0.000 0.314 137 W C -0.966 175.587 176.519 0.057 0.000 1.041 137 W CA -1.843 55.539 57.345 0.062 0.000 1.241 137 W CB 0.847 30.334 29.460 0.045 0.000 1.279 137 W HN 0.370 nan 8.180 nan 0.000 0.436 138 I N 6.813 127.594 120.570 0.351 0.000 2.362 138 I HA 0.417 4.587 4.170 0.000 0.000 0.289 138 I C 1.174 177.344 176.117 0.089 0.000 0.994 138 I CA -0.795 60.560 61.300 0.091 0.000 1.158 138 I CB 1.121 39.208 38.000 0.144 0.000 1.315 138 I HN 0.548 nan 8.210 nan 0.000 0.451 139 G N 3.847 112.557 108.800 -0.150 0.000 2.653 139 G HA2 0.427 4.387 3.960 0.000 0.000 0.265 139 G HA3 0.427 4.387 3.960 0.000 0.000 0.265 139 G C 0.282 175.215 174.900 0.055 0.000 1.237 139 G CA -0.378 44.680 45.100 -0.071 0.000 0.946 139 G HN 0.734 nan 8.290 nan 0.000 0.522 140 G N -1.593 107.254 108.800 0.078 0.000 2.527 140 G HA2 0.324 4.284 3.960 0.000 0.000 0.248 140 G HA3 0.324 4.284 3.960 0.000 0.000 0.248 140 G C 0.511 175.436 174.900 0.041 0.000 1.231 140 G CA 0.330 45.483 45.100 0.088 0.000 0.838 140 G HN 0.963 nan 8.290 nan 0.000 0.570 141 N N -1.271 117.457 118.700 0.047 0.000 2.725 141 N HA -0.194 4.546 4.740 0.000 0.000 0.249 141 N C 0.080 175.583 175.510 -0.013 0.000 1.103 141 N CA 0.814 53.877 53.050 0.022 0.000 0.707 141 N CB -1.072 37.428 38.487 0.021 0.000 1.043 141 N HN 0.362 nan 8.380 nan 0.000 0.553 142 V N 0.007 119.903 119.914 -0.030 0.000 2.785 142 V HA 0.474 4.594 4.120 0.000 0.000 0.300 142 V C 0.750 176.755 176.094 -0.148 0.000 1.062 142 V CA -0.603 61.645 62.300 -0.087 0.000 1.029 142 V CB 1.922 33.683 31.823 -0.103 0.000 1.024 142 V HN -0.014 nan 8.190 nan 0.000 0.477 143 V N 5.209 125.014 119.914 -0.182 0.000 2.495 143 V HA 0.516 4.636 4.120 0.000 0.000 0.298 143 V C -0.366 175.531 176.094 -0.328 0.000 1.031 143 V CA -0.378 61.747 62.300 -0.291 0.000 0.871 143 V CB 1.707 33.429 31.823 -0.169 0.000 0.988 143 V HN 0.641 nan 8.190 nan 0.000 0.432 144 I N 4.956 125.227 120.570 -0.498 0.000 2.411 144 I HA 0.410 4.580 4.170 0.000 0.000 0.284 144 I C 0.055 175.985 176.117 -0.312 0.000 1.012 144 I CA -0.375 60.658 61.300 -0.446 0.000 1.119 144 I CB 1.527 39.085 38.000 -0.738 0.000 1.261 144 I HN 0.543 nan 8.210 nan 0.000 0.448 145 N N 4.584 123.201 118.700 -0.138 0.000 2.364 145 N HA 0.176 4.916 4.740 0.000 0.000 0.264 145 N C -0.333 175.181 175.510 0.008 0.000 1.263 145 N CA -0.479 52.565 53.050 -0.010 0.000 0.959 145 N CB 0.539 39.045 38.487 0.032 0.000 1.204 145 N HN 0.566 nan 8.380 nan 0.000 0.550 146 Q N -1.009 118.822 119.800 0.052 0.000 2.421 146 Q HA 0.312 4.653 4.340 0.000 0.000 0.255 146 Q C 0.659 176.675 176.000 0.026 0.000 1.013 146 Q CA 0.157 55.990 55.803 0.049 0.000 0.895 146 Q CB 0.196 28.964 28.738 0.050 0.000 1.271 146 Q HN 0.771 nan 8.270 nan 0.000 0.460 147 G N 0.679 109.495 108.800 0.028 0.000 2.184 147 G HA2 -0.260 3.700 3.960 0.000 0.000 0.264 147 G HA3 -0.260 3.700 3.960 0.000 0.000 0.264 147 G C 0.025 174.932 174.900 0.012 0.000 0.975 147 G CA 0.107 45.218 45.100 0.019 0.000 0.642 147 G HN 0.570 nan 8.290 nan 0.000 0.536 148 V N 1.010 120.927 119.914 0.006 0.000 2.607 148 V HA 0.639 4.759 4.120 0.000 0.000 0.289 148 V C 0.631 176.728 176.094 0.006 0.000 1.053 148 V CA 0.339 62.635 62.300 -0.007 0.000 0.996 148 V CB 1.710 33.510 31.823 -0.038 0.000 0.995 148 V HN 0.274 nan 8.190 nan 0.000 0.476 149 T N 5.545 120.102 114.554 0.004 0.000 2.812 149 T HA 0.614 4.964 4.350 0.000 0.000 0.282 149 T C -0.487 174.218 174.700 0.010 0.000 0.990 149 T CA -0.157 61.952 62.100 0.016 0.000 0.960 149 T CB 1.129 70.007 68.868 0.017 0.000 0.948 149 T HN 0.334 nan 8.240 nan 0.000 0.438 150 I N 2.862 123.444 120.570 0.020 0.000 2.321 150 I HA 0.441 4.611 4.170 0.000 0.000 0.291 150 I C 1.135 177.271 176.117 0.032 0.000 0.998 150 I CA -0.056 61.254 61.300 0.017 0.000 1.227 150 I CB 1.213 39.222 38.000 0.014 0.000 1.368 150 I HN 0.734 nan 8.210 nan 0.000 0.466 151 G N 4.860 113.675 108.800 0.025 0.000 2.491 151 G HA2 0.425 4.385 3.960 0.000 0.000 0.238 151 G HA3 0.425 4.385 3.960 0.000 0.000 0.238 151 G C 0.104 175.030 174.900 0.044 0.000 1.277 151 G CA -0.403 44.715 45.100 0.030 0.000 0.851 151 G HN 0.848 nan 8.290 nan 0.000 0.573 152 A N 1.847 124.694 122.820 0.046 0.000 2.540 152 A HA 0.436 4.756 4.320 0.000 0.000 0.239 152 A C 1.350 178.969 177.584 0.058 0.000 1.061 152 A CA 0.493 52.565 52.037 0.058 0.000 0.758 152 A CB -0.130 18.902 19.000 0.053 0.000 0.991 152 A HN 1.176 nan 8.150 nan 0.000 0.502 153 R N 0.130 120.674 120.500 0.075 0.000 3.963 153 R HA -0.135 4.205 4.340 0.000 0.000 0.394 153 R C 0.103 176.450 176.300 0.079 0.000 1.131 153 R CA 0.897 57.043 56.100 0.076 0.000 1.059 153 R CB -2.651 27.681 30.300 0.054 0.000 1.614 153 R HN 0.640 nan 8.270 nan 0.000 0.546 154 S N 0.123 115.868 115.700 0.075 0.000 2.632 154 S HA 0.604 5.074 4.470 0.000 0.000 0.271 154 S C 0.298 174.943 174.600 0.076 0.000 1.260 154 S CA -0.692 57.542 58.200 0.057 0.000 1.010 154 S CB 2.398 65.617 63.200 0.032 0.000 0.965 154 S HN 0.106 nan 8.310 nan 0.000 0.534 155 V N 2.063 121.993 119.914 0.027 0.000 2.588 155 V HA 0.449 4.569 4.120 0.000 0.000 0.304 155 V C -0.633 175.376 176.094 -0.142 0.000 1.042 155 V CA -0.725 61.550 62.300 -0.041 0.000 0.877 155 V CB 1.741 33.537 31.823 -0.046 0.000 0.996 155 V HN 0.665 nan 8.190 nan 0.000 0.425 156 V N 3.727 123.512 119.914 -0.215 0.000 2.384 156 V HA 0.704 4.824 4.120 0.000 0.000 0.287 156 V C 0.667 176.581 176.094 -0.301 0.000 1.020 156 V CA -0.588 61.588 62.300 -0.207 0.000 0.850 156 V CB 1.587 33.324 31.823 -0.145 0.000 0.987 156 V HN 1.035 nan 8.190 nan 0.000 0.436 157 A N 4.094 126.772 122.820 -0.237 0.000 2.445 157 A HA 0.683 5.003 4.320 0.000 0.000 0.242 157 A C 0.832 178.308 177.584 -0.179 0.000 1.075 157 A CA 0.282 52.180 52.037 -0.232 0.000 0.777 157 A CB 0.262 19.166 19.000 -0.158 0.000 1.013 157 A HN 1.447 nan 8.150 nan 0.000 0.493 158 A N 1.584 124.308 122.820 -0.160 0.000 2.531 158 A HA 0.390 4.710 4.320 0.000 0.000 0.236 158 A C 1.028 178.571 177.584 -0.068 0.000 1.062 158 A CA 0.779 52.760 52.037 -0.093 0.000 0.760 158 A CB -0.509 18.457 19.000 -0.055 0.000 0.995 158 A HN 1.846 nan 8.150 nan 0.000 0.501 159 N N -0.195 118.475 118.700 -0.051 0.000 2.878 159 N HA -0.163 4.577 4.740 0.000 0.000 0.247 159 N C -0.028 175.452 175.510 -0.049 0.000 1.021 159 N CA 1.216 54.242 53.050 -0.039 0.000 0.873 159 N CB -1.703 36.769 38.487 -0.024 0.000 1.128 159 N HN 0.711 nan 8.380 nan 0.000 0.571 160 S N -0.690 114.968 115.700 -0.070 0.000 2.603 160 S HA 0.501 4.971 4.470 0.000 0.000 0.268 160 S C 0.247 174.801 174.600 -0.076 0.000 1.317 160 S CA -0.439 57.717 58.200 -0.073 0.000 1.012 160 S CB 2.237 65.383 63.200 -0.091 0.000 0.926 160 S HN 0.125 nan 8.310 nan 0.000 0.539 161 V N 2.558 122.433 119.914 -0.064 0.000 2.407 161 V HA 0.306 4.426 4.120 0.000 0.000 0.291 161 V C -0.593 175.460 176.094 -0.068 0.000 1.018 161 V CA -0.656 61.605 62.300 -0.066 0.000 0.842 161 V CB 1.644 33.448 31.823 -0.031 0.000 0.996 161 V HN 0.700 nan 8.190 nan 0.000 0.426 162 V N 5.202 125.059 119.914 -0.095 0.000 2.348 162 V HA 0.310 4.430 4.120 0.000 0.000 0.270 162 V C 0.722 176.776 176.094 -0.066 0.000 1.037 162 V CA -0.231 62.018 62.300 -0.085 0.000 0.872 162 V CB 0.869 32.623 31.823 -0.115 0.000 1.002 162 V HN 0.953 nan 8.190 nan 0.000 0.464 163 N N 3.018 121.695 118.700 -0.039 0.000 2.254 163 N HA 0.122 4.862 4.740 0.000 0.000 0.190 163 N C 0.287 175.787 175.510 -0.018 0.000 1.107 163 N CA -0.170 52.867 53.050 -0.021 0.000 0.869 163 N CB 0.504 38.987 38.487 -0.007 0.000 0.983 163 N HN 0.864 nan 8.380 nan 0.000 0.487 164 Q N -0.327 119.459 119.800 -0.023 0.000 2.565 164 Q HA 0.359 4.699 4.340 0.000 0.000 0.294 164 Q C -1.788 174.200 176.000 -0.020 0.000 1.005 164 Q CA -1.037 54.756 55.803 -0.016 0.000 0.771 164 Q CB 1.008 29.740 28.738 -0.010 0.000 1.486 164 Q HN -0.158 nan 8.270 nan 0.000 0.422 165 D N 0.691 121.084 120.400 -0.012 0.000 2.478 165 D HA 0.142 4.782 4.640 0.000 0.000 0.234 165 D C -0.587 175.706 176.300 -0.013 0.000 1.154 165 D CA 0.277 54.271 54.000 -0.010 0.000 0.874 165 D CB 0.916 41.715 40.800 -0.002 0.000 1.198 165 D HN 0.253 nan 8.370 nan 0.000 0.455 166 V N 4.281 124.188 119.914 -0.012 0.000 2.384 166 V HA 0.239 4.359 4.120 0.000 0.000 0.287 166 V C -2.032 174.062 176.094 -0.001 0.000 1.020 166 V CA -1.627 60.666 62.300 -0.011 0.000 0.850 166 V CB 1.743 33.555 31.823 -0.018 0.000 0.987 166 V HN 0.441 nan 8.190 nan 0.000 0.436 167 P HA 0.114 nan 4.420 nan 0.000 0.265 167 P C -2.604 174.702 177.300 0.010 0.000 1.187 167 P CA -1.019 62.084 63.100 0.005 0.000 0.766 167 P CB -0.244 31.457 31.700 0.002 0.000 0.820 168 P HA -0.078 nan 4.420 nan 0.000 0.268 168 P C -0.036 177.277 177.300 0.021 0.000 1.208 168 P CA 0.648 63.761 63.100 0.022 0.000 0.777 168 P CB 0.188 31.902 31.700 0.022 0.000 0.875 169 D N -0.982 119.435 120.400 0.028 0.000 2.705 169 D HA -0.104 4.536 4.640 0.000 0.000 0.240 169 D C -0.617 175.696 176.300 0.021 0.000 1.137 169 D CA 1.183 55.200 54.000 0.028 0.000 0.677 169 D CB -1.576 39.238 40.800 0.023 0.000 1.049 169 D HN 0.366 nan 8.370 nan 0.000 0.427 170 T N 0.665 115.231 114.554 0.019 0.000 2.912 170 T HA 0.475 4.825 4.350 0.000 0.000 0.299 170 T C -0.465 174.234 174.700 -0.002 0.000 1.052 170 T CA -0.683 61.420 62.100 0.006 0.000 0.996 170 T CB 2.384 71.252 68.868 -0.000 0.000 1.070 170 T HN 0.104 nan 8.240 nan 0.000 0.465 171 L N 5.159 126.374 121.223 -0.014 0.000 2.262 171 L HA 0.746 5.086 4.340 0.000 0.000 0.288 171 L C -0.366 176.475 176.870 -0.049 0.000 1.035 171 L CA -0.498 54.319 54.840 -0.038 0.000 0.820 171 L CB 0.451 42.488 42.059 -0.037 0.000 1.204 171 L HN 0.536 nan 8.230 nan 0.000 0.424 172 V N 2.627 122.502 119.914 -0.065 0.000 2.815 172 V HA 1.119 5.239 4.120 0.000 0.000 0.314 172 V C -0.102 175.942 176.094 -0.082 0.000 1.064 172 V CA 0.171 62.433 62.300 -0.063 0.000 0.952 172 V CB 1.375 33.166 31.823 -0.053 0.000 1.020 172 V HN 0.966 nan 8.190 nan 0.000 0.439 173 G N 0.246 109.005 108.800 -0.069 0.000 2.646 173 G HA2 0.849 4.809 3.960 0.000 0.000 0.291 173 G HA3 0.849 4.809 3.960 0.000 0.000 0.291 173 G C -0.212 174.655 174.900 -0.056 0.000 1.445 173 G CA 0.104 45.160 45.100 -0.074 0.000 0.814 173 G HN 2.388 nan 8.290 nan 0.000 0.495 174 G N -1.251 107.517 108.800 -0.054 0.000 2.661 174 G HA2 0.396 4.356 3.960 0.000 0.000 0.685 174 G HA3 0.396 4.356 3.960 0.000 0.000 0.685 174 G C -0.494 174.383 174.900 -0.038 0.000 1.298 174 G CA -0.043 45.033 45.100 -0.040 0.000 0.855 174 G HN 1.419 nan 8.290 nan 0.000 0.560 175 T N 3.243 117.781 114.554 -0.027 0.000 2.892 175 T HA 0.614 4.964 4.350 0.000 0.000 0.311 175 T C -1.756 172.935 174.700 -0.015 0.000 1.033 175 T CA -0.506 61.581 62.100 -0.022 0.000 0.991 175 T CB 1.542 70.400 68.868 -0.015 0.000 0.981 175 T HN 0.736 nan 8.240 nan 0.000 0.457 176 P HA 0.417 nan 4.420 nan 0.000 0.269 176 P C -0.273 177.010 177.300 -0.028 0.000 1.209 176 P CA -0.569 62.519 63.100 -0.020 0.000 0.776 176 P CB 0.452 32.144 31.700 -0.014 0.000 0.876 177 A N 3.512 126.309 122.820 -0.038 0.000 2.498 177 A HA 0.305 4.625 4.320 0.000 0.000 0.239 177 A C 0.407 177.970 177.584 -0.035 0.000 1.068 177 A CA 0.081 52.092 52.037 -0.044 0.000 0.766 177 A CB -0.077 18.889 19.000 -0.058 0.000 1.003 177 A HN 0.422 nan 8.150 nan 0.000 0.497 178 R N 1.139 121.619 120.500 -0.034 0.000 2.744 178 R HA 0.429 4.769 4.340 0.000 0.000 0.279 178 R C -0.661 175.621 176.300 -0.029 0.000 0.977 178 R CA -0.969 55.114 56.100 -0.027 0.000 0.906 178 R CB 1.166 31.453 30.300 -0.022 0.000 1.197 178 R HN 0.742 nan 8.270 nan 0.000 0.463 179 I N 3.776 124.331 120.570 -0.024 0.000 2.742 179 I HA -0.130 4.040 4.170 0.000 0.000 0.287 179 I C 1.388 177.491 176.117 -0.022 0.000 1.186 179 I CA 0.491 61.778 61.300 -0.022 0.000 1.417 179 I CB 0.357 38.348 38.000 -0.015 0.000 1.377 179 I HN 0.413 nan 8.210 nan 0.000 0.556 180 L N 6.356 127.563 121.223 -0.026 0.000 2.388 180 L HA 0.257 4.597 4.340 0.000 0.000 0.209 180 L C 0.763 177.623 176.870 -0.018 0.000 1.061 180 L CA 0.198 55.024 54.840 -0.024 0.000 0.834 180 L CB 0.031 42.069 42.059 -0.034 0.000 1.029 180 L HN 0.708 nan 8.230 nan 0.000 0.473 181 R N -1.161 119.329 120.500 -0.016 0.000 2.728 181 R HA 0.326 4.666 4.340 0.000 0.000 0.274 181 R C -1.041 175.256 176.300 -0.005 0.000 1.032 181 R CA -0.545 55.550 56.100 -0.009 0.000 0.866 181 R CB 1.185 31.482 30.300 -0.006 0.000 1.263 181 R HN -0.144 nan 8.270 nan 0.000 0.475 182 S N 0.798 116.499 115.700 0.000 0.000 2.562 182 S HA 0.311 4.781 4.470 0.000 0.000 0.275 182 S C 0.597 175.203 174.600 0.010 0.000 1.281 182 S CA -0.875 57.327 58.200 0.005 0.000 1.045 182 S CB 0.700 63.903 63.200 0.005 0.000 0.962 182 S HN 0.582 nan 8.310 nan 0.000 0.503 183 L N 2.313 123.545 121.223 0.015 0.000 2.607 183 L HA 0.302 4.642 4.340 0.000 0.000 0.228 183 L C 1.270 178.152 176.870 0.020 0.000 1.123 183 L CA -0.084 54.769 54.840 0.023 0.000 0.890 183 L CB -0.307 41.773 42.059 0.035 0.000 1.103 183 L HN 0.620 nan 8.230 nan 0.000 0.468 184 K N 0.521 120.930 120.400 0.015 0.000 2.286 184 K HA 0.050 4.370 4.320 0.000 0.000 0.256 184 K C -0.387 176.219 176.600 0.010 0.000 0.999 184 K CA -0.054 56.240 56.287 0.012 0.000 0.908 184 K CB 0.553 33.058 32.500 0.009 0.000 0.981 184 K HN -0.077 nan 8.250 nan 0.000 0.500 185 D N 0.000 120.405 120.400 0.008 0.000 6.856 185 D HA 0.000 4.640 4.640 0.000 0.000 0.175 185 D CA 0.000 54.004 54.000 0.006 0.000 0.868 185 D CB 0.000 40.803 40.800 0.005 0.000 0.688 185 D HN 0.000 nan 8.370 nan 0.000 0.683