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 1w8f_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATQGVFTLPA NTRFGVTAFA NSSGTQTVNV LVNNETAATF SGQSTNNAVI DATA SEQUENCE GTQVLNSGSS GKVQVQVSVN GRPSDLVSAQ VILTNELNFA LVGSEDGTDN DATA SEQUENCE DYNDAVVVIN WPLG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.569 177.584 -0.024 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 2 T N 2.825 117.358 114.554 -0.035 0.000 2.928 2 T HA 0.427 4.944 4.350 0.277 0.000 0.305 2 T C -0.144 174.512 174.700 -0.073 0.000 1.035 2 T CA 0.400 62.469 62.100 -0.051 0.000 1.145 2 T CB 0.140 68.971 68.868 -0.063 0.000 0.963 2 T HN 0.519 nan 8.240 nan 0.000 0.545 3 Q N 0.552 120.304 119.800 -0.080 0.000 2.451 3 Q HA 0.533 5.039 4.340 0.277 0.000 0.281 3 Q C 0.887 176.791 176.000 -0.161 0.000 1.099 3 Q CA -0.443 55.299 55.803 -0.101 0.000 0.806 3 Q CB 2.040 30.762 28.738 -0.027 0.000 1.419 3 Q HN 0.974 nan 8.270 nan 0.000 0.427 4 G N 0.038 108.674 108.800 -0.272 0.000 2.148 4 G HA2 -0.227 3.899 3.960 0.277 0.000 0.254 4 G HA3 -0.227 3.899 3.960 0.277 0.000 0.254 4 G C -0.221 174.319 174.900 -0.600 0.000 0.981 4 G CA 0.324 45.235 45.100 -0.315 0.000 0.670 4 G HN 0.320 nan 8.290 nan 0.000 0.528 5 V N 0.461 119.898 119.914 -0.795 0.000 2.459 5 V HA 0.841 5.127 4.120 0.277 0.000 0.295 5 V C -0.378 175.226 176.094 -0.817 0.000 1.029 5 V CA -0.671 61.276 62.300 -0.589 0.000 0.874 5 V CB 1.364 33.021 31.823 -0.278 0.000 0.985 5 V HN 0.249 nan 8.190 nan 0.000 0.438 6 F N 0.952 120.883 119.950 -0.031 0.000 2.578 6 F HA 0.533 5.182 4.527 0.202 0.000 0.311 6 F C 0.333 176.075 175.800 -0.096 0.000 1.094 6 F CA -0.720 57.260 58.000 -0.033 0.000 0.923 6 F CB 2.186 41.174 39.000 -0.021 0.000 1.230 6 F HN 0.248 nan 8.300 nan 0.000 0.450 7 T N 4.413 119.032 114.554 0.109 0.000 2.738 7 T HA 0.567 5.084 4.350 0.277 0.000 0.298 7 T C -0.287 174.367 174.700 -0.077 0.000 0.962 7 T CA -0.337 61.760 62.100 -0.004 0.000 0.972 7 T CB 0.285 69.161 68.868 0.014 0.000 0.928 7 T HN 0.165 nan 8.240 nan 0.000 0.474 8 L N 5.713 126.766 121.223 -0.282 0.000 2.416 8 L HA 0.513 5.020 4.340 0.277 0.000 0.262 8 L C -1.767 174.925 176.870 -0.298 0.000 1.093 8 L CA -2.242 52.265 54.840 -0.554 0.000 0.801 8 L CB 0.087 41.553 42.059 -0.988 0.000 1.191 8 L HN 0.370 nan 8.230 nan 0.000 0.459 9 P HA 0.076 nan 4.420 nan 0.000 0.267 9 P C -0.990 176.226 177.300 -0.139 0.000 1.200 9 P CA -0.377 62.654 63.100 -0.115 0.000 0.772 9 P CB 0.400 32.078 31.700 -0.036 0.000 0.855 10 A N 2.908 125.684 122.820 -0.073 0.000 2.425 10 A HA 0.111 4.597 4.320 0.277 0.000 0.242 10 A C 0.850 178.411 177.584 -0.040 0.000 1.077 10 A CA -0.115 51.889 52.037 -0.055 0.000 0.781 10 A CB -0.763 18.219 19.000 -0.030 0.000 1.020 10 A HN 0.697 nan 8.150 nan 0.000 0.494 11 N N -0.342 118.343 118.700 -0.025 0.000 2.727 11 N HA -0.129 4.777 4.740 0.277 0.000 0.249 11 N C -0.539 174.971 175.510 -0.001 0.000 1.048 11 N CA 1.697 54.742 53.050 -0.007 0.000 0.714 11 N CB -1.435 37.050 38.487 -0.004 0.000 0.959 11 N HN 0.702 nan 8.380 nan 0.000 0.544 12 T N 0.675 115.225 114.554 -0.006 0.000 2.792 12 T HA 0.345 4.862 4.350 0.277 0.000 0.280 12 T C 0.644 175.390 174.700 0.077 0.000 0.990 12 T CA -0.697 61.409 62.100 0.009 0.000 0.960 12 T CB 1.774 70.602 68.868 -0.067 0.000 0.939 12 T HN 0.036 nan 8.240 nan 0.000 0.439 13 R N 2.318 122.862 120.500 0.073 0.000 2.590 13 R HA 0.479 4.986 4.340 0.277 0.000 0.274 13 R C -0.459 175.955 176.300 0.190 0.000 1.061 13 R CA -0.064 56.072 56.100 0.061 0.000 1.081 13 R CB 0.271 30.579 30.300 0.014 0.000 0.984 13 R HN 0.658 nan 8.270 nan 0.000 0.448 14 F N -1.880 118.077 119.950 0.011 0.000 2.613 14 F HA 0.656 5.323 4.527 0.233 0.000 0.310 14 F C -0.160 175.683 175.800 0.072 0.000 1.085 14 F CA -1.353 56.689 58.000 0.070 0.000 0.945 14 F CB 1.161 40.178 39.000 0.027 0.000 1.298 14 F HN 0.477 nan 8.300 nan 0.000 0.455 15 G N 0.845 109.796 108.800 0.252 0.000 2.400 15 G HA2 0.545 4.672 3.960 0.277 0.000 0.301 15 G HA3 0.545 4.672 3.960 0.277 0.000 0.301 15 G C -1.805 173.261 174.900 0.277 0.000 1.154 15 G CA -0.936 44.251 45.100 0.145 0.000 0.852 15 G HN 0.986 nan 8.290 nan 0.000 0.511 16 V N 1.421 121.458 119.914 0.205 0.000 2.638 16 V HA 0.809 5.096 4.120 0.277 0.000 0.306 16 V C -0.578 175.639 176.094 0.204 0.000 1.052 16 V CA -0.375 62.100 62.300 0.292 0.000 0.885 16 V CB 2.222 34.274 31.823 0.382 0.000 0.999 16 V HN 0.851 nan 8.190 nan 0.000 0.424 17 T N 5.829 120.465 114.554 0.137 0.000 2.886 17 T HA 0.833 5.349 4.350 0.277 0.000 0.292 17 T C -0.600 174.020 174.700 -0.134 0.000 1.012 17 T CA -0.105 61.932 62.100 -0.105 0.000 0.982 17 T CB 1.633 70.412 68.868 -0.147 0.000 1.018 17 T HN 1.162 nan 8.240 nan 0.000 0.451 18 A N 2.727 125.334 122.820 -0.355 0.000 2.386 18 A HA 0.926 5.412 4.320 0.277 0.000 0.311 18 A C -1.383 175.941 177.584 -0.433 0.000 1.068 18 A CA -0.701 51.237 52.037 -0.165 0.000 0.743 18 A CB 0.826 19.890 19.000 0.106 0.000 1.258 18 A HN 0.697 nan 8.150 nan 0.000 0.429 19 F N 0.638 120.610 119.950 0.036 0.000 2.561 19 F HA 0.750 5.428 4.527 0.251 0.000 0.321 19 F C 0.563 176.382 175.800 0.032 0.000 1.065 19 F CA -0.506 57.506 58.000 0.020 0.000 0.934 19 F CB 2.481 41.495 39.000 0.024 0.000 1.215 19 F HN 0.725 nan 8.300 nan 0.000 0.471 20 A N 1.594 124.533 122.820 0.200 0.000 2.365 20 A HA 0.733 5.220 4.320 0.277 0.000 0.318 20 A C -0.931 176.714 177.584 0.100 0.000 1.091 20 A CA -0.683 51.428 52.037 0.123 0.000 0.763 20 A CB 0.956 20.003 19.000 0.077 0.000 1.248 20 A HN 0.802 nan 8.150 nan 0.000 0.442 21 N N 1.108 119.851 118.700 0.071 0.000 2.716 21 N HA 0.337 5.243 4.740 0.277 0.000 0.245 21 N C -1.333 174.194 175.510 0.027 0.000 1.495 21 N CA 0.028 53.105 53.050 0.045 0.000 0.759 21 N CB 1.427 39.937 38.487 0.038 0.000 1.261 21 N HN 0.627 nan 8.380 nan 0.000 0.515 22 S N -0.592 115.122 115.700 0.024 0.000 2.578 22 S HA 0.189 4.825 4.470 0.277 0.000 0.272 22 S C 0.781 175.389 174.600 0.013 0.000 1.145 22 S CA -0.340 57.867 58.200 0.012 0.000 0.835 22 S CB 0.827 64.033 63.200 0.009 0.000 1.104 22 S HN 0.258 nan 8.310 nan 0.000 0.458 23 S N 1.655 117.359 115.700 0.007 0.000 2.453 23 S HA 0.212 4.848 4.470 0.277 0.000 0.231 23 S C 1.037 175.643 174.600 0.008 0.000 1.005 23 S CA 0.504 58.709 58.200 0.007 0.000 0.949 23 S CB -0.699 62.504 63.200 0.004 0.000 0.774 23 S HN 1.150 nan 8.310 nan 0.000 0.510 24 G N 0.915 109.719 108.800 0.008 0.000 2.420 24 G HA2 0.466 4.593 3.960 0.277 0.000 0.284 24 G HA3 0.466 4.593 3.960 0.277 0.000 0.284 24 G C -0.569 174.341 174.900 0.017 0.000 1.177 24 G CA -0.572 44.533 45.100 0.009 0.000 0.841 24 G HN 0.202 nan 8.290 nan 0.000 0.527 25 T N 2.887 117.452 114.554 0.018 0.000 2.817 25 T HA 0.144 4.661 4.350 0.277 0.000 0.295 25 T C 0.218 174.936 174.700 0.031 0.000 0.958 25 T CA 0.097 62.212 62.100 0.025 0.000 1.157 25 T CB 0.656 69.538 68.868 0.022 0.000 0.898 25 T HN 0.373 nan 8.240 nan 0.000 0.536 26 Q N 2.671 122.496 119.800 0.042 0.000 2.256 26 Q HA 0.335 4.841 4.340 0.277 0.000 0.254 26 Q C -0.165 175.874 176.000 0.065 0.000 0.916 26 Q CA -0.127 55.708 55.803 0.053 0.000 0.932 26 Q CB 1.392 30.171 28.738 0.069 0.000 1.207 26 Q HN 0.531 nan 8.270 nan 0.000 0.426 27 T N 1.940 116.529 114.554 0.058 0.000 2.791 27 T HA 0.453 4.969 4.350 0.277 0.000 0.288 27 T C -0.281 174.455 174.700 0.061 0.000 0.999 27 T CA -0.451 61.684 62.100 0.058 0.000 0.952 27 T CB 1.007 69.896 68.868 0.034 0.000 0.938 27 T HN 0.212 nan 8.240 nan 0.000 0.444 28 V N 5.161 125.122 119.914 0.078 0.000 2.384 28 V HA 0.453 4.739 4.120 0.277 0.000 0.287 28 V C -0.090 175.969 176.094 -0.059 0.000 1.020 28 V CA -0.972 61.365 62.300 0.062 0.000 0.850 28 V CB 1.458 33.390 31.823 0.181 0.000 0.987 28 V HN 0.776 nan 8.190 nan 0.000 0.436 29 N N 2.893 121.560 118.700 -0.056 0.000 2.362 29 N HA 0.616 5.522 4.740 0.277 0.000 0.298 29 N C -1.191 174.271 175.510 -0.080 0.000 1.048 29 N CA -0.336 52.652 53.050 -0.102 0.000 0.858 29 N CB 2.691 41.146 38.487 -0.054 0.000 1.218 29 N HN 0.373 nan 8.380 nan 0.000 0.488 30 V N 3.437 123.281 119.914 -0.118 0.000 2.409 30 V HA 0.439 4.726 4.120 0.277 0.000 0.291 30 V C 0.044 176.133 176.094 -0.008 0.000 1.020 30 V CA -0.702 61.582 62.300 -0.027 0.000 0.848 30 V CB 1.528 33.342 31.823 -0.016 0.000 0.990 30 V HN 0.413 nan 8.190 nan 0.000 0.430 31 L N 5.224 126.461 121.223 0.023 0.000 2.309 31 L HA 0.698 5.204 4.340 0.277 0.000 0.282 31 L C -0.596 176.302 176.870 0.047 0.000 1.036 31 L CA -0.804 54.047 54.840 0.018 0.000 0.806 31 L CB 1.912 43.973 42.059 0.004 0.000 1.220 31 L HN 0.329 nan 8.230 nan 0.000 0.429 32 V N 2.755 122.695 119.914 0.044 0.000 2.448 32 V HA 0.284 4.570 4.120 0.277 0.000 0.295 32 V C 0.393 176.499 176.094 0.020 0.000 1.025 32 V CA -0.539 61.793 62.300 0.054 0.000 0.859 32 V CB 1.361 33.241 31.823 0.095 0.000 0.988 32 V HN 0.918 nan 8.190 nan 0.000 0.431 33 N N 3.844 122.547 118.700 0.005 0.000 2.735 33 N HA -0.238 4.668 4.740 0.277 0.000 0.248 33 N C 0.533 176.039 175.510 -0.006 0.000 1.083 33 N CA 1.293 54.340 53.050 -0.004 0.000 0.703 33 N CB -1.185 37.301 38.487 -0.003 0.000 1.005 33 N HN 1.033 nan 8.380 nan 0.000 0.550 34 N N -2.344 116.352 118.700 -0.006 0.000 2.878 34 N HA -0.204 4.703 4.740 0.277 0.000 0.247 34 N C -1.309 174.196 175.510 -0.008 0.000 1.021 34 N CA 1.447 54.491 53.050 -0.009 0.000 0.873 34 N CB -0.408 38.072 38.487 -0.012 0.000 1.128 34 N HN 0.480 nan 8.380 nan 0.000 0.571 35 E N -0.070 120.127 120.200 -0.005 0.000 2.256 35 E HA 0.329 4.845 4.350 0.277 0.000 0.267 35 E C -0.291 176.303 176.600 -0.010 0.000 0.892 35 E CA -0.450 55.946 56.400 -0.008 0.000 0.775 35 E CB 1.256 30.951 29.700 -0.007 0.000 1.207 35 E HN -0.012 nan 8.360 nan 0.000 0.420 36 T N 1.640 116.183 114.554 -0.018 0.000 2.867 36 T HA 0.249 4.766 4.350 0.277 0.000 0.297 36 T C 0.811 175.491 174.700 -0.032 0.000 0.989 36 T CA 0.411 62.493 62.100 -0.029 0.000 1.159 36 T CB 0.685 69.532 68.868 -0.035 0.000 0.928 36 T HN 0.558 nan 8.240 nan 0.000 0.538 37 A N 2.443 125.238 122.820 -0.042 0.000 2.138 37 A HA 0.752 5.238 4.320 0.277 0.000 0.203 37 A C 0.870 178.400 177.584 -0.091 0.000 1.286 37 A CA 0.374 52.383 52.037 -0.047 0.000 0.929 37 A CB 0.498 19.490 19.000 -0.014 0.000 0.975 37 A HN 0.981 nan 8.150 nan 0.000 0.480 38 A N -1.140 121.588 122.820 -0.153 0.000 2.589 38 A HA 0.667 5.153 4.320 0.277 0.000 0.296 38 A C -0.866 176.483 177.584 -0.392 0.000 1.062 38 A CA -0.224 51.645 52.037 -0.280 0.000 0.686 38 A CB 0.917 19.675 19.000 -0.402 0.000 1.282 38 A HN 0.193 nan 8.150 nan 0.000 0.404 39 T N 1.538 115.851 114.554 -0.402 0.000 2.971 39 T HA 0.681 5.198 4.350 0.277 0.000 0.304 39 T C -1.387 173.191 174.700 -0.204 0.000 1.038 39 T CA -0.130 61.777 62.100 -0.320 0.000 1.007 39 T CB 0.572 69.369 68.868 -0.118 0.000 1.055 39 T HN 0.398 nan 8.240 nan 0.000 0.451 40 F N 1.075 121.029 119.950 0.007 0.000 2.546 40 F HA 0.827 5.479 4.527 0.207 0.000 0.320 40 F C 0.539 176.340 175.800 0.003 0.000 1.076 40 F CA -1.320 56.679 58.000 -0.002 0.000 0.928 40 F CB 2.171 41.166 39.000 -0.008 0.000 1.189 40 F HN 0.477 nan 8.300 nan 0.000 0.465 41 S N 0.246 116.067 115.700 0.202 0.000 2.540 41 S HA 0.915 5.551 4.470 0.277 0.000 0.275 41 S C -0.585 174.058 174.600 0.072 0.000 1.123 41 S CA -0.029 58.237 58.200 0.110 0.000 0.907 41 S CB 1.613 64.857 63.200 0.074 0.000 1.081 41 S HN 1.279 nan 8.310 nan 0.000 0.476 42 G N 2.107 110.939 108.800 0.054 0.000 2.322 42 G HA2 0.444 4.570 3.960 0.277 0.000 0.295 42 G HA3 0.444 4.570 3.960 0.277 0.000 0.295 42 G C -2.396 172.523 174.900 0.031 0.000 1.369 42 G CA -0.433 44.686 45.100 0.031 0.000 0.821 42 G HN 0.653 nan 8.290 nan 0.000 0.536 43 Q N -0.089 119.725 119.800 0.023 0.000 2.305 43 Q HA 0.711 5.217 4.340 0.277 0.000 0.271 43 Q C -1.471 174.543 176.000 0.024 0.000 1.046 43 Q CA -0.623 55.195 55.803 0.025 0.000 0.798 43 Q CB 2.017 30.767 28.738 0.020 0.000 1.286 43 Q HN 1.064 nan 8.270 nan 0.000 0.435 44 S N 1.128 116.846 115.700 0.030 0.000 2.537 44 S HA 0.486 5.122 4.470 0.277 0.000 0.271 44 S C -0.335 174.285 174.600 0.033 0.000 1.148 44 S CA 0.092 58.311 58.200 0.032 0.000 0.868 44 S CB 1.265 64.491 63.200 0.042 0.000 1.115 44 S HN 0.649 nan 8.310 nan 0.000 0.461 45 T N 0.498 115.068 114.554 0.027 0.000 3.174 45 T HA 0.402 4.918 4.350 0.277 0.000 0.269 45 T C 0.081 174.796 174.700 0.025 0.000 1.017 45 T CA -0.378 61.736 62.100 0.024 0.000 0.899 45 T CB -0.342 68.535 68.868 0.016 0.000 1.077 45 T HN 0.443 nan 8.240 nan 0.000 0.552 46 N N 1.943 120.662 118.700 0.033 0.000 2.451 46 N HA 0.197 5.103 4.740 0.277 0.000 0.271 46 N C 0.005 175.545 175.510 0.050 0.000 1.410 46 N CA -0.166 52.903 53.050 0.031 0.000 0.884 46 N CB 0.563 39.065 38.487 0.026 0.000 1.332 46 N HN 0.299 nan 8.380 nan 0.000 0.498 47 N N 0.437 119.180 118.700 0.072 0.000 2.782 47 N HA -0.190 4.716 4.740 0.277 0.000 0.251 47 N C -0.294 175.343 175.510 0.211 0.000 1.101 47 N CA 0.726 53.852 53.050 0.126 0.000 0.764 47 N CB -1.011 37.505 38.487 0.048 0.000 1.122 47 N HN 0.453 nan 8.380 nan 0.000 0.561 48 A N -0.511 122.387 122.820 0.131 0.000 2.483 48 A HA 0.375 4.862 4.320 0.277 0.000 0.238 48 A C 0.647 178.274 177.584 0.072 0.000 1.070 48 A CA 0.072 52.165 52.037 0.092 0.000 0.770 48 A CB 0.539 19.562 19.000 0.038 0.000 1.008 48 A HN 0.257 nan 8.150 nan 0.000 0.497 49 V N 3.940 123.834 119.914 -0.033 0.000 2.446 49 V HA 0.037 4.324 4.120 0.277 0.000 0.276 49 V C 1.359 177.320 176.094 -0.222 0.000 1.030 49 V CA 0.944 63.085 62.300 -0.266 0.000 1.033 49 V CB 0.186 31.816 31.823 -0.322 0.000 0.993 49 V HN 0.788 nan 8.190 nan 0.000 0.477 50 I N 2.208 122.629 120.570 -0.247 0.000 3.783 50 I HA 0.616 4.952 4.170 0.277 0.000 0.310 50 I C 0.802 176.706 176.117 -0.355 0.000 1.274 50 I CA 0.393 61.580 61.300 -0.187 0.000 1.294 50 I CB 0.333 38.296 38.000 -0.061 0.000 1.051 50 I HN 0.606 nan 8.210 nan 0.000 0.435 51 G N -0.059 108.325 108.800 -0.694 0.000 2.616 51 G HA2 0.480 4.606 3.960 0.277 0.000 0.294 51 G HA3 0.480 4.606 3.960 0.277 0.000 0.294 51 G C -1.505 172.641 174.900 -1.256 0.000 1.489 51 G CA -0.258 44.049 45.100 -1.322 0.000 0.836 51 G HN -0.017 nan 8.290 nan 0.000 0.527 52 T N -0.447 113.585 114.554 -0.871 0.000 2.993 52 T HA 0.724 5.240 4.350 0.277 0.000 0.312 52 T C -1.113 173.521 174.700 -0.110 0.000 1.115 52 T CA -0.363 61.499 62.100 -0.397 0.000 1.027 52 T CB 1.908 70.621 68.868 -0.257 0.000 1.116 52 T HN 0.840 nan 8.240 nan 0.000 0.464 53 Q N 2.271 122.111 119.800 0.066 0.000 2.522 53 Q HA 0.684 5.190 4.340 0.277 0.000 0.285 53 Q C -1.962 174.030 176.000 -0.013 0.000 0.982 53 Q CA -0.790 55.062 55.803 0.081 0.000 0.805 53 Q CB 2.289 31.154 28.738 0.213 0.000 1.457 53 Q HN 0.538 nan 8.270 nan 0.000 0.394 54 V N 3.545 123.412 119.914 -0.078 0.000 2.398 54 V HA 0.549 4.835 4.120 0.277 0.000 0.286 54 V C -0.389 175.537 176.094 -0.280 0.000 1.026 54 V CA -0.429 61.767 62.300 -0.173 0.000 0.868 54 V CB 1.222 32.983 31.823 -0.103 0.000 0.982 54 V HN 0.642 nan 8.190 nan 0.000 0.443 55 L N 3.521 124.397 121.223 -0.578 0.000 2.279 55 L HA 0.646 5.153 4.340 0.277 0.000 0.262 55 L C -0.240 176.297 176.870 -0.555 0.000 1.019 55 L CA -0.750 53.715 54.840 -0.625 0.000 0.823 55 L CB 2.155 43.693 42.059 -0.868 0.000 1.358 55 L HN 0.520 nan 8.230 nan 0.000 0.432 56 N N -0.258 118.301 118.700 -0.234 0.000 2.392 56 N HA 0.117 5.023 4.740 0.277 0.000 0.283 56 N C 0.570 176.163 175.510 0.139 0.000 1.003 56 N CA -0.092 52.940 53.050 -0.031 0.000 0.892 56 N CB 2.014 40.485 38.487 -0.026 0.000 1.193 56 N HN 0.686 nan 8.380 nan 0.000 0.487 57 S N 2.004 117.848 115.700 0.241 0.000 2.507 57 S HA 0.080 4.717 4.470 0.277 0.000 0.235 57 S C 1.178 175.805 174.600 0.045 0.000 0.988 57 S CA 0.602 58.898 58.200 0.159 0.000 0.944 57 S CB -0.640 62.525 63.200 -0.059 0.000 0.762 57 S HN 0.988 nan 8.310 nan 0.000 0.526 58 G N 1.348 110.166 108.800 0.029 0.000 2.697 58 G HA2 -0.313 3.813 3.960 0.277 0.000 0.240 58 G HA3 -0.313 3.813 3.960 0.277 0.000 0.240 58 G C 0.759 175.655 174.900 -0.008 0.000 1.346 58 G CA 0.644 45.749 45.100 0.008 0.000 0.887 58 G HN 1.257 nan 8.290 nan 0.000 0.569 59 S N -0.952 114.743 115.700 -0.008 0.000 2.423 59 S HA -0.052 4.584 4.470 0.277 0.000 0.231 59 S C 2.485 177.075 174.600 -0.017 0.000 1.014 59 S CA 2.296 60.490 58.200 -0.012 0.000 0.965 59 S CB -0.388 62.807 63.200 -0.008 0.000 0.785 59 S HN 2.194 nan 8.310 nan 0.000 0.495 60 S N 0.473 116.162 115.700 -0.020 0.000 2.470 60 S HA 0.415 5.052 4.470 0.277 0.000 0.222 60 S C 1.863 176.437 174.600 -0.043 0.000 1.024 60 S CA 0.673 58.857 58.200 -0.026 0.000 0.931 60 S CB -0.814 62.373 63.200 -0.022 0.000 0.791 60 S HN 1.451 nan 8.310 nan 0.000 0.513 61 G N 1.032 109.797 108.800 -0.059 0.000 2.189 61 G HA2 -0.323 3.803 3.960 0.277 0.000 0.267 61 G HA3 -0.323 3.803 3.960 0.277 0.000 0.267 61 G C 0.083 174.911 174.900 -0.121 0.000 0.975 61 G CA 0.569 45.602 45.100 -0.111 0.000 0.644 61 G HN 0.752 nan 8.290 nan 0.000 0.537 62 K N 0.697 121.054 120.400 -0.072 0.000 2.349 62 K HA 0.555 5.041 4.320 0.277 0.000 0.288 62 K C -0.092 176.473 176.600 -0.059 0.000 1.058 62 K CA -0.187 56.065 56.287 -0.058 0.000 0.953 62 K CB 0.894 33.372 32.500 -0.035 0.000 0.997 62 K HN 0.266 nan 8.250 nan 0.000 0.477 63 V N 5.004 124.880 119.914 -0.064 0.000 2.588 63 V HA 0.414 4.700 4.120 0.277 0.000 0.304 63 V C -0.772 175.341 176.094 0.031 0.000 1.042 63 V CA -0.848 61.434 62.300 -0.031 0.000 0.877 63 V CB 1.648 33.360 31.823 -0.186 0.000 0.996 63 V HN 0.791 nan 8.190 nan 0.000 0.425 64 Q N 2.893 122.717 119.800 0.040 0.000 2.347 64 Q HA 0.733 5.239 4.340 0.277 0.000 0.271 64 Q C -1.975 174.065 176.000 0.067 0.000 1.064 64 Q CA -0.507 55.306 55.803 0.017 0.000 0.800 64 Q CB 2.553 31.276 28.738 -0.024 0.000 1.304 64 Q HN 0.575 nan 8.270 nan 0.000 0.438 65 V N 3.903 123.872 119.914 0.091 0.000 2.435 65 V HA 0.395 4.681 4.120 0.277 0.000 0.290 65 V C -0.599 175.533 176.094 0.064 0.000 1.030 65 V CA -0.495 61.873 62.300 0.114 0.000 0.881 65 V CB 1.568 33.518 31.823 0.211 0.000 0.983 65 V HN 0.812 nan 8.190 nan 0.000 0.445 66 Q N 3.083 122.911 119.800 0.047 0.000 2.365 66 Q HA 0.800 5.306 4.340 0.277 0.000 0.269 66 Q C -1.491 174.536 176.000 0.047 0.000 1.061 66 Q CA -0.764 55.060 55.803 0.036 0.000 0.816 66 Q CB 3.054 31.801 28.738 0.014 0.000 1.325 66 Q HN 0.544 nan 8.270 nan 0.000 0.446 67 V N 1.367 121.311 119.914 0.050 0.000 2.638 67 V HA 0.686 4.973 4.120 0.277 0.000 0.306 67 V C -0.676 175.440 176.094 0.036 0.000 1.052 67 V CA -0.571 61.762 62.300 0.054 0.000 0.885 67 V CB 1.845 33.712 31.823 0.073 0.000 0.999 67 V HN 0.942 nan 8.190 nan 0.000 0.424 68 S N 2.998 118.717 115.700 0.031 0.000 2.618 68 S HA 0.881 5.517 4.470 0.277 0.000 0.277 68 S C -1.305 173.307 174.600 0.021 0.000 1.138 68 S CA -0.825 57.388 58.200 0.021 0.000 0.844 68 S CB 2.245 65.455 63.200 0.015 0.000 1.127 68 S HN 0.493 nan 8.310 nan 0.000 0.474 69 V N 2.086 122.008 119.914 0.013 0.000 2.419 69 V HA 0.461 4.748 4.120 0.277 0.000 0.287 69 V C -0.370 175.729 176.094 0.009 0.000 1.017 69 V CA -0.801 61.506 62.300 0.012 0.000 0.844 69 V CB 0.288 32.114 31.823 0.006 0.000 1.011 69 V HN 1.106 nan 8.190 nan 0.000 0.429 70 N N 3.880 122.587 118.700 0.011 0.000 2.714 70 N HA -0.222 4.684 4.740 0.277 0.000 0.252 70 N C 1.106 176.619 175.510 0.006 0.000 1.014 70 N CA 0.914 53.969 53.050 0.008 0.000 0.735 70 N CB -0.778 37.713 38.487 0.006 0.000 0.924 70 N HN 1.437 nan 8.380 nan 0.000 0.540 71 G N -0.570 108.234 108.800 0.007 0.000 2.176 71 G HA2 -0.387 3.739 3.960 0.277 0.000 0.253 71 G HA3 -0.387 3.739 3.960 0.277 0.000 0.253 71 G C 0.061 174.964 174.900 0.005 0.000 0.979 71 G CA 0.367 45.471 45.100 0.005 0.000 0.641 71 G HN 0.627 nan 8.290 nan 0.000 0.530 72 R N 1.105 121.607 120.500 0.005 0.000 2.215 72 R HA 0.528 5.034 4.340 0.277 0.000 0.336 72 R C -2.591 173.712 176.300 0.005 0.000 0.996 72 R CA -2.013 54.089 56.100 0.003 0.000 0.847 72 R CB 1.112 31.412 30.300 0.000 0.000 1.127 72 R HN 0.042 nan 8.270 nan 0.000 0.465 73 P HA 0.020 nan 4.420 nan 0.000 0.268 73 P C -0.896 176.410 177.300 0.010 0.000 1.204 73 P CA 0.206 63.313 63.100 0.011 0.000 0.768 73 P CB 1.115 32.822 31.700 0.012 0.000 0.842 74 S N 1.541 117.249 115.700 0.014 0.000 2.601 74 S HA 0.151 4.788 4.470 0.277 0.000 0.271 74 S C -0.019 174.599 174.600 0.030 0.000 1.305 74 S CA -0.351 57.852 58.200 0.005 0.000 1.022 74 S CB 0.260 63.462 63.200 0.002 0.000 0.940 74 S HN 0.457 nan 8.310 nan 0.000 0.525 75 D N 1.386 121.804 120.400 0.031 0.000 2.351 75 D HA 0.292 5.098 4.640 0.277 0.000 0.251 75 D C -0.722 175.701 176.300 0.205 0.000 1.137 75 D CA 0.052 54.121 54.000 0.116 0.000 0.879 75 D CB 0.309 41.210 40.800 0.167 0.000 1.181 75 D HN 0.276 nan 8.370 nan 0.000 0.448 76 L N 3.363 124.697 121.223 0.184 0.000 2.331 76 L HA 0.578 5.084 4.340 0.277 0.000 0.275 76 L C -0.235 176.735 176.870 0.167 0.000 1.022 76 L CA -1.284 53.670 54.840 0.189 0.000 0.812 76 L CB 1.654 43.778 42.059 0.107 0.000 1.257 76 L HN 0.254 nan 8.230 nan 0.000 0.435 77 V N -0.550 119.460 119.914 0.160 0.000 2.769 77 V HA 0.950 5.236 4.120 0.277 0.000 0.312 77 V C -0.264 175.888 176.094 0.097 0.000 1.061 77 V CA -0.456 61.870 62.300 0.043 0.000 0.931 77 V CB 1.592 33.362 31.823 -0.089 0.000 1.010 77 V HN 0.910 nan 8.190 nan 0.000 0.433 78 S N 1.395 117.148 115.700 0.087 0.000 2.588 78 S HA 1.010 5.646 4.470 0.277 0.000 0.269 78 S C -0.628 174.077 174.600 0.175 0.000 1.157 78 S CA -0.235 58.074 58.200 0.183 0.000 0.824 78 S CB 1.560 64.895 63.200 0.226 0.000 1.126 78 S HN 2.589 nan 8.310 nan 0.000 0.464 79 A N 0.521 123.502 122.820 0.268 0.000 2.601 79 A HA 0.790 5.277 4.320 0.277 0.000 0.291 79 A C -1.665 176.070 177.584 0.252 0.000 1.075 79 A CA -0.684 51.486 52.037 0.222 0.000 0.671 79 A CB 1.561 20.624 19.000 0.106 0.000 1.277 79 A HN 0.982 nan 8.150 nan 0.000 0.417 80 Q N 0.591 120.511 119.800 0.201 0.000 2.337 80 Q HA 0.710 5.216 4.340 0.277 0.000 0.266 80 Q C -1.815 174.222 176.000 0.062 0.000 1.023 80 Q CA -0.621 55.248 55.803 0.110 0.000 0.829 80 Q CB 2.007 30.848 28.738 0.171 0.000 1.306 80 Q HN 0.702 nan 8.270 nan 0.000 0.449 81 V N 5.050 124.985 119.914 0.034 0.000 2.656 81 V HA 0.536 4.823 4.120 0.277 0.000 0.307 81 V C -0.554 175.557 176.094 0.028 0.000 1.051 81 V CA -0.671 61.648 62.300 0.032 0.000 0.893 81 V CB 1.904 33.733 31.823 0.010 0.000 0.999 81 V HN 0.731 nan 8.190 nan 0.000 0.426 82 I N 5.195 125.765 120.570 -0.000 0.000 2.436 82 I HA 0.498 4.834 4.170 0.277 0.000 0.289 82 I C -0.787 175.329 176.117 -0.003 0.000 1.010 82 I CA -0.468 60.807 61.300 -0.042 0.000 1.098 82 I CB 1.775 39.739 38.000 -0.061 0.000 1.266 82 I HN 0.314 nan 8.210 nan 0.000 0.434 83 L N 4.813 126.042 121.223 0.010 0.000 2.317 83 L HA 0.354 4.860 4.340 0.277 0.000 0.281 83 L C 1.097 177.962 176.870 -0.008 0.000 1.024 83 L CA -0.537 54.316 54.840 0.021 0.000 0.810 83 L CB 1.624 43.729 42.059 0.076 0.000 1.240 83 L HN 0.733 nan 8.230 nan 0.000 0.427 84 T N 2.145 116.696 114.554 -0.005 0.000 3.830 84 T HA -0.274 4.242 4.350 0.277 0.000 0.351 84 T C 0.980 175.671 174.700 -0.015 0.000 0.758 84 T CA 1.317 63.411 62.100 -0.008 0.000 1.857 84 T CB -1.175 67.689 68.868 -0.006 0.000 1.864 84 T HN 0.904 nan 8.240 nan 0.000 0.772 85 N N -0.544 118.145 118.700 -0.018 0.000 2.708 85 N HA -0.173 4.733 4.740 0.277 0.000 0.251 85 N C 0.494 175.986 175.510 -0.029 0.000 1.123 85 N CA 2.122 55.162 53.050 -0.018 0.000 0.739 85 N CB -0.470 38.014 38.487 -0.005 0.000 1.113 85 N HN 0.807 nan 8.380 nan 0.000 0.561 86 E N -1.816 118.350 120.200 -0.056 0.000 2.783 86 E HA 0.168 4.684 4.350 0.277 0.000 0.205 86 E C -0.272 176.232 176.600 -0.160 0.000 0.955 86 E CA -0.173 56.183 56.400 -0.073 0.000 1.594 86 E CB 0.073 29.744 29.700 -0.048 0.000 1.686 86 E HN 0.228 nan 8.360 nan 0.000 0.902 87 L N 2.949 124.058 121.223 -0.190 0.000 2.272 87 L HA 0.401 4.907 4.340 0.277 0.000 0.289 87 L C -0.794 175.786 176.870 -0.483 0.000 1.032 87 L CA -0.153 54.494 54.840 -0.321 0.000 0.810 87 L CB 0.749 42.688 42.059 -0.201 0.000 1.205 87 L HN -0.119 nan 8.230 nan 0.000 0.422 88 N N 5.196 123.372 118.700 -0.873 0.000 2.362 88 N HA 0.470 5.376 4.740 0.277 0.000 0.298 88 N C -1.572 173.246 175.510 -1.154 0.000 1.048 88 N CA -0.261 52.126 53.050 -1.104 0.000 0.858 88 N CB 1.622 38.807 38.487 -2.170 0.000 1.218 88 N HN 0.366 nan 8.380 nan 0.000 0.488 89 F N 0.764 120.399 119.950 -0.525 0.000 2.529 89 F HA 0.530 5.212 4.527 0.258 0.000 0.320 89 F C 0.150 175.771 175.800 -0.300 0.000 1.118 89 F CA -0.914 56.898 58.000 -0.313 0.000 0.915 89 F CB 1.770 40.664 39.000 -0.175 0.000 1.161 89 F HN 0.343 nan 8.300 nan 0.000 0.445 90 A N 5.139 127.886 122.820 -0.120 0.000 2.287 90 A HA 0.863 5.350 4.320 0.277 0.000 0.317 90 A C -1.187 176.268 177.584 -0.216 0.000 1.220 90 A CA -0.538 51.222 52.037 -0.462 0.000 0.835 90 A CB 0.571 18.844 19.000 -1.211 0.000 1.180 90 A HN 0.799 nan 8.150 nan 0.000 0.500 91 L N 2.854 124.064 121.223 -0.023 0.000 2.365 91 L HA 0.719 5.226 4.340 0.277 0.000 0.273 91 L C -0.903 176.111 176.870 0.240 0.000 1.000 91 L CA -0.950 53.962 54.840 0.120 0.000 0.819 91 L CB 2.136 44.245 42.059 0.083 0.000 1.284 91 L HN 0.408 nan 8.230 nan 0.000 0.418 92 V N 1.285 121.341 119.914 0.235 0.000 2.638 92 V HA 0.768 5.054 4.120 0.277 0.000 0.306 92 V C 0.211 176.426 176.094 0.202 0.000 1.052 92 V CA -0.487 61.963 62.300 0.249 0.000 0.885 92 V CB 1.871 33.865 31.823 0.285 0.000 0.999 92 V HN 0.876 nan 8.190 nan 0.000 0.424 93 G N 2.143 111.060 108.800 0.195 0.000 2.511 93 G HA2 0.838 4.965 3.960 0.277 0.000 0.318 93 G HA3 0.838 4.965 3.960 0.277 0.000 0.318 93 G C -0.653 174.403 174.900 0.260 0.000 1.210 93 G CA -0.310 44.918 45.100 0.214 0.000 0.969 93 G HN 1.074 nan 8.290 nan 0.000 0.484 94 S N -0.862 114.965 115.700 0.212 0.000 2.550 94 S HA 0.657 5.293 4.470 0.277 0.000 0.270 94 S C -1.520 173.001 174.600 -0.133 0.000 1.145 94 S CA -0.864 57.403 58.200 0.112 0.000 0.852 94 S CB 2.522 65.774 63.200 0.086 0.000 1.119 94 S HN 0.688 nan 8.310 nan 0.000 0.465 95 E N 0.725 120.710 120.200 -0.358 0.000 2.224 95 E HA 0.491 5.008 4.350 0.277 0.000 0.265 95 E C -0.711 175.739 176.600 -0.250 0.000 0.878 95 E CA -0.545 55.528 56.400 -0.545 0.000 0.759 95 E CB 1.503 30.456 29.700 -1.246 0.000 1.164 95 E HN 0.718 nan 8.360 nan 0.000 0.414 96 D N 2.360 122.662 120.400 -0.165 0.000 2.433 96 D HA 0.264 5.070 4.640 0.277 0.000 0.211 96 D C 0.658 176.914 176.300 -0.073 0.000 1.114 96 D CA 0.129 54.077 54.000 -0.086 0.000 0.837 96 D CB 0.565 41.337 40.800 -0.048 0.000 0.984 96 D HN 0.399 nan 8.370 nan 0.000 0.505 97 G N -0.507 108.235 108.800 -0.096 0.000 3.039 97 G HA2 0.398 4.524 3.960 0.277 0.000 0.202 97 G HA3 0.398 4.524 3.960 0.277 0.000 0.202 97 G C 0.299 175.164 174.900 -0.059 0.000 1.151 97 G CA 0.041 45.104 45.100 -0.062 0.000 0.836 97 G HN 0.123 nan 8.290 nan 0.000 0.598 98 T N -2.170 112.361 114.554 -0.039 0.000 3.040 98 T HA 0.165 4.681 4.350 0.277 0.000 0.266 98 T C 0.836 175.530 174.700 -0.009 0.000 1.005 98 T CA 1.122 63.210 62.100 -0.019 0.000 0.906 98 T CB 0.425 69.287 68.868 -0.009 0.000 1.082 98 T HN 0.387 nan 8.240 nan 0.000 0.531 99 D N 0.991 121.381 120.400 -0.018 0.000 2.367 99 D HA 0.061 4.867 4.640 0.277 0.000 0.207 99 D C 0.380 176.694 176.300 0.023 0.000 1.034 99 D CA -0.202 53.799 54.000 0.002 0.000 0.861 99 D CB -0.626 40.173 40.800 -0.001 0.000 0.943 99 D HN 0.207 nan 8.370 nan 0.000 0.515 100 N N 1.566 120.270 118.700 0.007 0.000 2.735 100 N HA -0.160 4.747 4.740 0.277 0.000 0.248 100 N C 0.108 175.733 175.510 0.193 0.000 1.083 100 N CA 1.209 54.330 53.050 0.118 0.000 0.703 100 N CB -1.417 37.191 38.487 0.202 0.000 1.005 100 N HN 0.616 nan 8.380 nan 0.000 0.550 101 D N -1.324 119.120 120.400 0.073 0.000 2.289 101 D HA -0.115 4.691 4.640 0.277 0.000 0.207 101 D C 0.700 177.106 176.300 0.176 0.000 0.966 101 D CA 0.349 54.410 54.000 0.102 0.000 0.868 101 D CB -0.371 40.454 40.800 0.041 0.000 0.943 101 D HN 0.483 nan 8.370 nan 0.000 0.514 102 Y N 0.354 120.665 120.300 0.019 0.000 4.079 102 Y HA -0.280 4.429 4.550 0.266 0.000 0.223 102 Y C 0.653 176.572 175.900 0.032 0.000 1.155 102 Y CA 0.808 58.923 58.100 0.026 0.000 1.805 102 Y CB -2.516 35.959 38.460 0.025 0.000 1.571 102 Y HN 0.370 nan 8.280 nan 0.000 0.654 103 N N -1.897 116.845 118.700 0.071 0.000 2.204 103 N HA 0.059 4.965 4.740 0.277 0.000 0.219 103 N C 0.694 176.236 175.510 0.053 0.000 1.151 103 N CA 0.587 53.676 53.050 0.065 0.000 0.867 103 N CB 0.193 38.704 38.487 0.041 0.000 1.043 103 N HN 0.226 nan 8.380 nan 0.000 0.516 104 D N 1.021 121.433 120.400 0.021 0.000 2.117 104 D HA 0.016 4.822 4.640 0.277 0.000 0.198 104 D C 0.232 176.565 176.300 0.057 0.000 0.982 104 D CA 1.142 55.152 54.000 0.017 0.000 0.828 104 D CB 0.123 40.906 40.800 -0.028 0.000 0.967 104 D HN 0.476 nan 8.370 nan 0.000 0.464 105 A N 0.385 123.252 122.820 0.078 0.000 2.356 105 A HA 0.563 5.049 4.320 0.277 0.000 0.310 105 A C -0.797 176.884 177.584 0.161 0.000 1.075 105 A CA -0.536 51.577 52.037 0.127 0.000 0.746 105 A CB 2.030 21.104 19.000 0.123 0.000 1.221 105 A HN -0.078 nan 8.150 nan 0.000 0.443 106 V N 2.670 122.717 119.914 0.223 0.000 2.495 106 V HA 0.558 4.844 4.120 0.277 0.000 0.298 106 V C -0.522 175.780 176.094 0.346 0.000 1.031 106 V CA -0.470 61.981 62.300 0.252 0.000 0.871 106 V CB 1.638 33.577 31.823 0.194 0.000 0.988 106 V HN 0.685 nan 8.190 nan 0.000 0.432 107 V N 5.278 125.368 119.914 0.294 0.000 2.540 107 V HA 0.561 4.847 4.120 0.277 0.000 0.302 107 V C -0.452 175.812 176.094 0.283 0.000 1.035 107 V CA -0.646 61.832 62.300 0.296 0.000 0.873 107 V CB 2.073 34.057 31.823 0.269 0.000 0.992 107 V HN 0.580 nan 8.190 nan 0.000 0.428 108 V N 6.147 126.242 119.914 0.303 0.000 2.409 108 V HA 0.542 4.828 4.120 0.277 0.000 0.291 108 V C -0.300 175.942 176.094 0.246 0.000 1.020 108 V CA -0.383 62.080 62.300 0.272 0.000 0.848 108 V CB 1.802 33.827 31.823 0.336 0.000 0.990 108 V HN 0.700 nan 8.190 nan 0.000 0.430 109 I N 6.229 126.917 120.570 0.197 0.000 2.404 109 I HA 0.527 4.863 4.170 0.277 0.000 0.293 109 I C -0.425 175.810 176.117 0.197 0.000 0.992 109 I CA -0.338 61.101 61.300 0.230 0.000 1.149 109 I CB 1.763 39.848 38.000 0.141 0.000 1.315 109 I HN 0.786 nan 8.210 nan 0.000 0.446 110 N N 6.304 125.143 118.700 0.231 0.000 2.242 110 N HA 0.532 5.439 4.740 0.277 0.000 0.292 110 N C -1.741 173.912 175.510 0.239 0.000 1.125 110 N CA -0.706 52.348 53.050 0.006 0.000 0.783 110 N CB 2.439 40.824 38.487 -0.171 0.000 1.558 110 N HN 0.736 nan 8.380 nan 0.000 0.472 111 W N -0.258 120.946 121.300 -0.159 0.000 3.066 111 W HA 0.664 5.471 4.660 0.245 0.000 0.330 111 W C -3.116 173.326 176.519 -0.128 0.000 1.253 111 W CA -1.513 55.786 57.345 -0.077 0.000 1.187 111 W CB 0.342 29.800 29.460 -0.004 0.000 1.434 111 W HN 0.312 nan 8.180 nan 0.000 0.572 112 P HA 0.314 nan 4.420 nan 0.000 0.274 112 P C -0.598 176.765 177.300 0.104 0.000 1.256 112 P CA -0.042 63.188 63.100 0.218 0.000 0.795 112 P CB 1.595 33.388 31.700 0.155 0.000 1.038 113 L N -0.811 120.478 121.223 0.110 0.000 2.376 113 L HA 0.733 5.239 4.340 0.277 0.000 0.267 113 L C 1.081 177.976 176.870 0.040 0.000 1.035 113 L CA -0.413 54.464 54.840 0.062 0.000 0.800 113 L CB 0.619 42.715 42.059 0.061 0.000 1.290 113 L HN 0.771 nan 8.230 nan 0.000 0.462 114 G N 0.000 108.815 108.800 0.025 0.000 5.446 114 G HA2 0.000 4.126 3.960 0.277 0.000 0.244 114 G HA3 0.000 4.126 3.960 0.277 0.000 0.244 114 G CA 0.000 45.111 45.100 0.018 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925