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 1uzv_1_C 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 0.000 177.568 177.584 -0.026 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 2 T N 2.940 117.472 114.554 -0.036 0.000 2.928 2 T HA 0.421 4.771 4.350 0.000 0.000 0.305 2 T C -0.136 174.519 174.700 -0.075 0.000 1.035 2 T CA 0.386 62.453 62.100 -0.054 0.000 1.145 2 T CB 0.136 68.965 68.868 -0.065 0.000 0.963 2 T HN 0.522 nan 8.240 nan 0.000 0.545 3 Q N 0.606 120.356 119.800 -0.084 0.000 2.423 3 Q HA 0.534 4.874 4.340 0.000 0.000 0.278 3 Q C 0.893 176.791 176.000 -0.170 0.000 1.097 3 Q CA -0.483 55.256 55.803 -0.107 0.000 0.809 3 Q CB 2.051 30.769 28.738 -0.033 0.000 1.391 3 Q HN 0.984 nan 8.270 nan 0.000 0.428 4 G N 0.103 108.728 108.800 -0.291 0.000 2.148 4 G HA2 -0.226 3.734 3.960 0.000 0.000 0.254 4 G HA3 -0.226 3.734 3.960 0.000 0.000 0.254 4 G C -0.232 174.315 174.900 -0.589 0.000 0.981 4 G CA 0.303 45.202 45.100 -0.334 0.000 0.670 4 G HN 0.325 nan 8.290 nan 0.000 0.528 5 V N 0.463 119.906 119.914 -0.785 0.000 2.448 5 V HA 0.828 4.948 4.120 0.000 0.000 0.295 5 V C -0.407 175.223 176.094 -0.774 0.000 1.025 5 V CA -0.706 61.248 62.300 -0.575 0.000 0.859 5 V CB 1.342 33.003 31.823 -0.270 0.000 0.988 5 V HN 0.243 nan 8.190 nan 0.000 0.431 6 F N 1.010 120.939 119.950 -0.036 0.000 2.569 6 F HA 0.523 5.050 4.527 -0.000 0.000 0.312 6 F C 0.406 176.145 175.800 -0.102 0.000 1.109 6 F CA -0.722 57.255 58.000 -0.039 0.000 0.919 6 F CB 2.181 41.165 39.000 -0.027 0.000 1.211 6 F HN 0.257 nan 8.300 nan 0.000 0.446 7 T N 4.601 119.216 114.554 0.102 0.000 2.762 7 T HA 0.523 4.873 4.350 0.000 0.000 0.303 7 T C -0.187 174.460 174.700 -0.089 0.000 0.977 7 T CA -0.318 61.776 62.100 -0.011 0.000 0.961 7 T CB 0.122 68.995 68.868 0.008 0.000 0.944 7 T HN 0.164 nan 8.240 nan 0.000 0.481 8 L N 5.147 126.198 121.223 -0.288 0.000 2.416 8 L HA 0.484 4.824 4.340 0.000 0.000 0.262 8 L C -1.972 174.688 176.870 -0.351 0.000 1.093 8 L CA -2.344 52.139 54.840 -0.595 0.000 0.801 8 L CB -0.080 41.388 42.059 -0.985 0.000 1.191 8 L HN 0.341 nan 8.230 nan 0.000 0.459 9 P HA 0.083 nan 4.420 nan 0.000 0.264 9 P C -0.966 176.238 177.300 -0.160 0.000 1.183 9 P CA -0.195 62.808 63.100 -0.162 0.000 0.763 9 P CB 0.317 31.955 31.700 -0.104 0.000 0.807 10 A N 3.594 126.363 122.820 -0.085 0.000 2.483 10 A HA 0.117 4.437 4.320 0.000 0.000 0.238 10 A C 0.932 178.490 177.584 -0.045 0.000 1.070 10 A CA -0.088 51.911 52.037 -0.063 0.000 0.770 10 A CB -0.578 18.401 19.000 -0.037 0.000 1.008 10 A HN 0.757 nan 8.150 nan 0.000 0.497 11 N N -0.566 118.117 118.700 -0.029 0.000 2.741 11 N HA -0.137 4.603 4.740 0.000 0.000 0.251 11 N C -0.350 175.159 175.510 -0.002 0.000 1.112 11 N CA 1.647 54.691 53.050 -0.010 0.000 0.750 11 N CB -1.696 36.787 38.487 -0.007 0.000 1.119 11 N HN 0.698 nan 8.380 nan 0.000 0.561 12 T N 0.923 115.474 114.554 -0.006 0.000 2.823 12 T HA 0.355 4.705 4.350 0.000 0.000 0.279 12 T C 0.694 175.436 174.700 0.071 0.000 0.998 12 T CA -0.674 61.431 62.100 0.009 0.000 0.994 12 T CB 1.971 70.812 68.868 -0.046 0.000 0.960 12 T HN 0.020 nan 8.240 nan 0.000 0.448 13 R N 1.865 122.404 120.500 0.064 0.000 2.643 13 R HA 0.449 4.789 4.340 0.000 0.000 0.270 13 R C -0.527 175.884 176.300 0.185 0.000 1.061 13 R CA 0.043 56.175 56.100 0.053 0.000 1.107 13 R CB 0.200 30.507 30.300 0.013 0.000 0.999 13 R HN 0.649 nan 8.270 nan 0.000 0.460 14 F N -2.199 117.755 119.950 0.006 0.000 2.631 14 F HA 0.614 5.141 4.527 -0.000 0.000 0.308 14 F C -0.306 175.536 175.800 0.069 0.000 1.097 14 F CA -1.363 56.674 58.000 0.063 0.000 0.952 14 F CB 1.058 40.069 39.000 0.017 0.000 1.307 14 F HN 0.487 nan 8.300 nan 0.000 0.450 15 G N 0.856 109.797 108.800 0.236 0.000 2.377 15 G HA2 0.554 4.514 3.960 0.000 0.000 0.299 15 G HA3 0.554 4.514 3.960 0.000 0.000 0.299 15 G C -1.808 173.263 174.900 0.285 0.000 1.150 15 G CA -0.949 44.231 45.100 0.133 0.000 0.847 15 G HN 1.043 nan 8.290 nan 0.000 0.501 16 V N 1.570 121.611 119.914 0.212 0.000 2.638 16 V HA 0.824 4.944 4.120 0.000 0.000 0.306 16 V C -0.569 175.665 176.094 0.233 0.000 1.052 16 V CA -0.347 62.138 62.300 0.308 0.000 0.885 16 V CB 2.209 34.274 31.823 0.402 0.000 0.999 16 V HN 0.856 nan 8.190 nan 0.000 0.424 17 T N 5.699 120.348 114.554 0.158 0.000 2.916 17 T HA 0.842 5.192 4.350 0.000 0.000 0.298 17 T C -0.645 173.974 174.700 -0.136 0.000 1.031 17 T CA -0.084 61.948 62.100 -0.113 0.000 0.993 17 T CB 1.668 70.442 68.868 -0.156 0.000 1.045 17 T HN 1.178 nan 8.240 nan 0.000 0.454 18 A N 2.461 125.062 122.820 -0.365 0.000 2.386 18 A HA 0.931 5.251 4.320 0.000 0.000 0.311 18 A C -1.516 175.787 177.584 -0.469 0.000 1.068 18 A CA -0.692 51.238 52.037 -0.180 0.000 0.743 18 A CB 0.879 19.953 19.000 0.124 0.000 1.258 18 A HN 0.676 nan 8.150 nan 0.000 0.429 19 F N 0.558 120.533 119.950 0.041 0.000 2.546 19 F HA 0.722 5.249 4.527 0.000 0.000 0.320 19 F C 0.545 176.366 175.800 0.035 0.000 1.076 19 F CA -0.479 57.535 58.000 0.023 0.000 0.928 19 F CB 2.463 41.478 39.000 0.025 0.000 1.189 19 F HN 0.723 nan 8.300 nan 0.000 0.465 20 A N 1.971 124.906 122.820 0.193 0.000 2.342 20 A HA 0.738 5.058 4.320 0.000 0.000 0.323 20 A C -0.737 176.908 177.584 0.101 0.000 1.125 20 A CA -0.641 51.469 52.037 0.122 0.000 0.785 20 A CB 0.796 19.841 19.000 0.076 0.000 1.221 20 A HN 0.798 nan 8.150 nan 0.000 0.463 21 N N 1.129 119.873 118.700 0.074 0.000 2.716 21 N HA 0.312 5.052 4.740 0.000 0.000 0.245 21 N C -1.334 174.193 175.510 0.029 0.000 1.495 21 N CA 0.036 53.115 53.050 0.048 0.000 0.759 21 N CB 1.414 39.926 38.487 0.042 0.000 1.261 21 N HN 0.612 nan 8.380 nan 0.000 0.515 22 S N -0.657 115.058 115.700 0.025 0.000 2.567 22 S HA 0.211 4.681 4.470 0.000 0.000 0.270 22 S C 0.885 175.493 174.600 0.013 0.000 1.152 22 S CA -0.291 57.917 58.200 0.013 0.000 0.835 22 S CB 0.922 64.128 63.200 0.010 0.000 1.115 22 S HN 0.257 nan 8.310 nan 0.000 0.459 23 S N 1.705 117.409 115.700 0.007 0.000 2.447 23 S HA 0.194 4.664 4.470 0.000 0.000 0.233 23 S C 1.032 175.637 174.600 0.008 0.000 1.006 23 S CA 0.619 58.823 58.200 0.007 0.000 0.957 23 S CB -0.790 62.412 63.200 0.004 0.000 0.773 23 S HN 1.157 nan 8.310 nan 0.000 0.507 24 G N 0.890 109.694 108.800 0.007 0.000 2.420 24 G HA2 0.463 4.423 3.960 0.000 0.000 0.284 24 G HA3 0.463 4.423 3.960 0.000 0.000 0.284 24 G C -0.581 174.328 174.900 0.015 0.000 1.177 24 G CA -0.541 44.564 45.100 0.009 0.000 0.841 24 G HN 0.219 nan 8.290 nan 0.000 0.527 25 T N 3.043 117.607 114.554 0.017 0.000 2.799 25 T HA 0.152 4.502 4.350 0.000 0.000 0.296 25 T C 0.276 174.993 174.700 0.028 0.000 0.947 25 T CA 0.058 62.172 62.100 0.023 0.000 1.141 25 T CB 0.662 69.543 68.868 0.021 0.000 0.891 25 T HN 0.391 nan 8.240 nan 0.000 0.533 26 Q N 2.468 122.291 119.800 0.039 0.000 2.235 26 Q HA 0.394 4.734 4.340 0.000 0.000 0.250 26 Q C -0.207 175.829 176.000 0.059 0.000 0.909 26 Q CA -0.170 55.663 55.803 0.050 0.000 0.910 26 Q CB 1.471 30.248 28.738 0.065 0.000 1.223 26 Q HN 0.535 nan 8.270 nan 0.000 0.432 27 T N 1.434 116.021 114.554 0.055 0.000 2.847 27 T HA 0.436 4.786 4.350 0.000 0.000 0.291 27 T C -0.459 174.276 174.700 0.058 0.000 0.998 27 T CA -0.461 61.673 62.100 0.056 0.000 0.967 27 T CB 1.153 70.042 68.868 0.034 0.000 0.954 27 T HN 0.218 nan 8.240 nan 0.000 0.441 28 V N 4.251 124.210 119.914 0.076 0.000 2.384 28 V HA 0.438 4.558 4.120 0.000 0.000 0.287 28 V C 0.063 176.130 176.094 -0.045 0.000 1.020 28 V CA -0.943 61.394 62.300 0.061 0.000 0.850 28 V CB 1.529 33.449 31.823 0.162 0.000 0.987 28 V HN 0.778 nan 8.190 nan 0.000 0.436 29 N N 2.690 121.366 118.700 -0.039 0.000 2.430 29 N HA 0.654 5.394 4.740 0.000 0.000 0.292 29 N C -1.127 174.342 175.510 -0.068 0.000 1.051 29 N CA -0.342 52.663 53.050 -0.076 0.000 0.917 29 N CB 1.795 40.261 38.487 -0.035 0.000 1.164 29 N HN 0.460 nan 8.380 nan 0.000 0.484 30 V N 3.720 123.571 119.914 -0.105 0.000 2.407 30 V HA 0.424 4.545 4.120 0.000 0.000 0.291 30 V C -0.772 175.319 176.094 -0.005 0.000 1.018 30 V CA -0.754 61.532 62.300 -0.024 0.000 0.842 30 V CB 1.080 32.891 31.823 -0.021 0.000 0.996 30 V HN 0.473 nan 8.190 nan 0.000 0.426 31 L N 5.622 126.859 121.223 0.024 0.000 2.295 31 L HA 0.653 4.993 4.340 0.000 0.000 0.285 31 L C -0.174 176.722 176.870 0.044 0.000 1.035 31 L CA -0.267 54.584 54.840 0.019 0.000 0.806 31 L CB 1.809 43.870 42.059 0.004 0.000 1.214 31 L HN 0.384 nan 8.230 nan 0.000 0.426 32 V N 3.103 123.044 119.914 0.045 0.000 2.409 32 V HA 0.358 4.478 4.120 0.000 0.000 0.291 32 V C 0.424 176.530 176.094 0.021 0.000 1.020 32 V CA -0.724 61.609 62.300 0.055 0.000 0.848 32 V CB 1.351 33.234 31.823 0.101 0.000 0.990 32 V HN 0.869 nan 8.190 nan 0.000 0.430 33 N N 4.800 123.503 118.700 0.005 0.000 2.727 33 N HA -0.234 4.506 4.740 0.000 0.000 0.249 33 N C 0.616 176.123 175.510 -0.006 0.000 1.048 33 N CA 1.160 54.207 53.050 -0.005 0.000 0.714 33 N CB -0.969 37.516 38.487 -0.003 0.000 0.959 33 N HN 0.916 nan 8.380 nan 0.000 0.544 34 N N -2.193 116.503 118.700 -0.006 0.000 2.850 34 N HA -0.193 4.547 4.740 0.000 0.000 0.249 34 N C -1.259 174.247 175.510 -0.007 0.000 1.060 34 N CA 1.375 54.420 53.050 -0.009 0.000 0.825 34 N CB -0.735 37.745 38.487 -0.011 0.000 1.132 34 N HN 0.616 nan 8.380 nan 0.000 0.564 35 E N 0.336 120.534 120.200 -0.004 0.000 2.238 35 E HA 0.329 4.679 4.350 0.000 0.000 0.267 35 E C -0.173 176.422 176.600 -0.009 0.000 0.887 35 E CA -0.390 56.006 56.400 -0.007 0.000 0.769 35 E CB 1.313 31.009 29.700 -0.006 0.000 1.187 35 E HN -0.053 nan 8.360 nan 0.000 0.416 36 T N 1.818 116.362 114.554 -0.017 0.000 2.867 36 T HA 0.214 4.564 4.350 0.000 0.000 0.297 36 T C 0.846 175.526 174.700 -0.033 0.000 0.989 36 T CA 0.429 62.511 62.100 -0.029 0.000 1.159 36 T CB 0.638 69.484 68.868 -0.036 0.000 0.928 36 T HN 0.563 nan 8.240 nan 0.000 0.538 37 A N 2.506 125.301 122.820 -0.042 0.000 2.211 37 A HA 0.746 5.066 4.320 0.000 0.000 0.208 37 A C 0.876 178.403 177.584 -0.094 0.000 1.250 37 A CA 0.364 52.373 52.037 -0.047 0.000 0.935 37 A CB 0.512 19.505 19.000 -0.013 0.000 0.982 37 A HN 0.981 nan 8.150 nan 0.000 0.490 38 A N -1.193 121.532 122.820 -0.159 0.000 2.589 38 A HA 0.663 4.983 4.320 0.000 0.000 0.296 38 A C -0.847 176.498 177.584 -0.399 0.000 1.062 38 A CA -0.236 51.624 52.037 -0.296 0.000 0.686 38 A CB 0.886 19.627 19.000 -0.431 0.000 1.282 38 A HN 0.153 nan 8.150 nan 0.000 0.404 39 T N 1.615 115.925 114.554 -0.407 0.000 2.921 39 T HA 0.694 5.044 4.350 0.000 0.000 0.297 39 T C -1.374 173.208 174.700 -0.198 0.000 1.013 39 T CA -0.084 61.830 62.100 -0.311 0.000 0.990 39 T CB 0.517 69.320 68.868 -0.109 0.000 1.023 39 T HN 0.399 nan 8.240 nan 0.000 0.447 40 F N 1.075 121.028 119.950 0.005 0.000 2.546 40 F HA 0.847 5.374 4.527 0.000 0.000 0.320 40 F C 0.523 176.324 175.800 0.001 0.000 1.076 40 F CA -1.212 56.785 58.000 -0.004 0.000 0.928 40 F CB 2.170 41.162 39.000 -0.014 0.000 1.189 40 F HN 0.498 nan 8.300 nan 0.000 0.465 41 S N 0.075 115.892 115.700 0.195 0.000 2.550 41 S HA 0.913 5.384 4.470 0.000 0.000 0.270 41 S C -0.689 173.951 174.600 0.066 0.000 1.145 41 S CA 0.042 58.306 58.200 0.107 0.000 0.852 41 S CB 1.806 65.051 63.200 0.075 0.000 1.119 41 S HN 1.354 nan 8.310 nan 0.000 0.465 42 G N 1.668 110.498 108.800 0.050 0.000 2.342 42 G HA2 0.475 4.435 3.960 0.000 0.000 0.297 42 G HA3 0.475 4.435 3.960 0.000 0.000 0.297 42 G C -2.375 172.543 174.900 0.031 0.000 1.313 42 G CA -0.368 44.750 45.100 0.030 0.000 0.830 42 G HN 0.645 nan 8.290 nan 0.000 0.506 43 Q N 0.115 119.930 119.800 0.024 0.000 2.269 43 Q HA 0.633 4.973 4.340 0.000 0.000 0.263 43 Q C -1.511 174.503 176.000 0.023 0.000 0.983 43 Q CA -0.508 55.309 55.803 0.024 0.000 0.777 43 Q CB 1.626 30.376 28.738 0.019 0.000 1.273 43 Q HN 1.041 nan 8.270 nan 0.000 0.440 44 S N 1.573 117.291 115.700 0.029 0.000 2.537 44 S HA 0.548 5.018 4.470 0.000 0.000 0.270 44 S C -0.236 174.383 174.600 0.032 0.000 1.142 44 S CA 0.006 58.224 58.200 0.030 0.000 0.870 44 S CB 1.375 64.598 63.200 0.038 0.000 1.112 44 S HN 0.578 nan 8.310 nan 0.000 0.466 45 T N 0.662 115.232 114.554 0.026 0.000 3.215 45 T HA 0.364 4.714 4.350 0.000 0.000 0.271 45 T C 0.160 174.875 174.700 0.024 0.000 1.012 45 T CA -0.305 61.809 62.100 0.024 0.000 0.899 45 T CB -0.572 68.305 68.868 0.016 0.000 1.089 45 T HN 0.425 nan 8.240 nan 0.000 0.552 46 N N 1.484 120.203 118.700 0.032 0.000 2.547 46 N HA 0.190 4.930 4.740 0.000 0.000 0.285 46 N C -0.019 175.522 175.510 0.051 0.000 1.600 46 N CA -0.238 52.831 53.050 0.032 0.000 0.872 46 N CB -0.224 38.277 38.487 0.024 0.000 1.412 46 N HN 0.202 nan 8.380 nan 0.000 0.489 47 N N -0.494 118.250 118.700 0.073 0.000 2.776 47 N HA -0.183 4.557 4.740 0.000 0.000 0.250 47 N C -0.619 175.012 175.510 0.202 0.000 1.112 47 N CA 0.802 53.931 53.050 0.132 0.000 0.733 47 N CB -1.315 37.213 38.487 0.068 0.000 1.097 47 N HN 0.488 nan 8.380 nan 0.000 0.558 48 A N -0.471 122.422 122.820 0.121 0.000 2.531 48 A HA 0.330 4.650 4.320 0.000 0.000 0.236 48 A C 0.723 178.338 177.584 0.052 0.000 1.062 48 A CA 0.256 52.340 52.037 0.077 0.000 0.760 48 A CB 0.471 19.489 19.000 0.031 0.000 0.995 48 A HN 0.379 nan 8.150 nan 0.000 0.501 49 V N 5.156 125.044 119.914 -0.042 0.000 2.276 49 V HA 0.041 4.161 4.120 0.000 0.000 0.249 49 V C 1.389 177.327 176.094 -0.261 0.000 1.160 49 V CA 0.623 62.761 62.300 -0.270 0.000 1.042 49 V CB -0.827 30.824 31.823 -0.288 0.000 1.224 49 V HN 0.819 nan 8.190 nan 0.000 0.496 50 I N 0.918 121.341 120.570 -0.245 0.000 2.830 50 I HA 0.399 4.569 4.170 0.000 0.000 0.263 50 I C 0.907 176.814 176.117 -0.350 0.000 1.230 50 I CA 0.859 62.045 61.300 -0.189 0.000 1.480 50 I CB 0.001 37.960 38.000 -0.068 0.000 1.095 50 I HN 0.551 nan 8.210 nan 0.000 0.455 51 G N -0.386 107.994 108.800 -0.701 0.000 2.632 51 G HA2 0.497 4.458 3.960 0.000 0.000 0.292 51 G HA3 0.497 4.458 3.960 0.000 0.000 0.292 51 G C -1.461 172.683 174.900 -1.260 0.000 1.465 51 G CA -0.211 44.142 45.100 -1.245 0.000 0.824 51 G HN 0.010 nan 8.290 nan 0.000 0.509 52 T N -0.567 113.477 114.554 -0.849 0.000 3.041 52 T HA 0.704 5.054 4.350 0.000 0.000 0.321 52 T C -1.196 173.443 174.700 -0.102 0.000 1.184 52 T CA -0.376 61.490 62.100 -0.390 0.000 1.050 52 T CB 1.866 70.583 68.868 -0.251 0.000 1.159 52 T HN 0.833 nan 8.240 nan 0.000 0.469 53 Q N 2.438 122.287 119.800 0.082 0.000 2.435 53 Q HA 0.678 5.018 4.340 0.000 0.000 0.282 53 Q C -1.907 174.083 176.000 -0.016 0.000 1.020 53 Q CA -0.791 55.065 55.803 0.089 0.000 0.820 53 Q CB 2.279 31.155 28.738 0.229 0.000 1.436 53 Q HN 0.540 nan 8.270 nan 0.000 0.395 54 V N 3.886 123.752 119.914 -0.080 0.000 2.394 54 V HA 0.515 4.635 4.120 0.000 0.000 0.282 54 V C -0.301 175.624 176.094 -0.282 0.000 1.031 54 V CA -0.367 61.825 62.300 -0.180 0.000 0.881 54 V CB 1.060 32.817 31.823 -0.110 0.000 0.982 54 V HN 0.640 nan 8.190 nan 0.000 0.451 55 L N 3.638 124.511 121.223 -0.583 0.000 2.301 55 L HA 0.632 4.972 4.340 0.000 0.000 0.264 55 L C -0.147 176.405 176.870 -0.530 0.000 1.016 55 L CA -0.735 53.742 54.840 -0.606 0.000 0.821 55 L CB 2.117 43.692 42.059 -0.807 0.000 1.346 55 L HN 0.524 nan 8.230 nan 0.000 0.429 56 N N -0.219 118.358 118.700 -0.206 0.000 2.400 56 N HA 0.113 4.853 4.740 0.000 0.000 0.288 56 N C 0.574 176.188 175.510 0.174 0.000 1.024 56 N CA -0.084 52.960 53.050 -0.010 0.000 0.894 56 N CB 2.003 40.481 38.487 -0.015 0.000 1.173 56 N HN 0.692 nan 8.380 nan 0.000 0.487 57 S N 1.840 117.695 115.700 0.257 0.000 2.515 57 S HA 0.119 4.589 4.470 0.000 0.000 0.231 57 S C 1.137 175.765 174.600 0.047 0.000 0.987 57 S CA 0.494 58.795 58.200 0.167 0.000 0.936 57 S CB -0.597 62.564 63.200 -0.064 0.000 0.766 57 S HN 0.992 nan 8.310 nan 0.000 0.528 58 G N 0.771 109.592 108.800 0.035 0.000 2.750 58 G HA2 -0.247 3.713 3.960 0.000 0.000 0.228 58 G HA3 -0.247 3.713 3.960 0.000 0.000 0.228 58 G C 0.601 175.496 174.900 -0.009 0.000 1.367 58 G CA -0.160 44.946 45.100 0.010 0.000 0.871 58 G HN 0.442 nan 8.290 nan 0.000 0.560 59 S N -0.189 115.505 115.700 -0.009 0.000 2.399 59 S HA -0.106 4.364 4.470 0.000 0.000 0.231 59 S C 2.699 177.287 174.600 -0.020 0.000 1.022 59 S CA 2.465 60.657 58.200 -0.013 0.000 0.983 59 S CB -0.311 62.883 63.200 -0.009 0.000 0.803 59 S HN 1.793 nan 8.310 nan 0.000 0.480 60 S N -0.010 115.676 115.700 -0.023 0.000 2.486 60 S HA 0.330 4.800 4.470 0.000 0.000 0.220 60 S C 1.651 176.222 174.600 -0.048 0.000 1.011 60 S CA 0.856 59.038 58.200 -0.029 0.000 0.921 60 S CB -0.095 63.090 63.200 -0.024 0.000 0.785 60 S HN 0.735 nan 8.310 nan 0.000 0.517 61 G N 1.538 110.300 108.800 -0.063 0.000 2.189 61 G HA2 -0.336 3.624 3.960 0.000 0.000 0.267 61 G HA3 -0.336 3.624 3.960 0.000 0.000 0.267 61 G C -0.001 174.822 174.900 -0.128 0.000 0.975 61 G CA 0.598 45.629 45.100 -0.115 0.000 0.644 61 G HN 0.760 nan 8.290 nan 0.000 0.537 62 K N 0.547 120.900 120.400 -0.078 0.000 2.349 62 K HA 0.508 4.828 4.320 0.000 0.000 0.288 62 K C -0.284 176.277 176.600 -0.066 0.000 1.058 62 K CA -0.360 55.886 56.287 -0.067 0.000 0.953 62 K CB 0.704 33.178 32.500 -0.042 0.000 0.997 62 K HN 0.055 nan 8.250 nan 0.000 0.477 63 V N 4.669 124.540 119.914 -0.073 0.000 2.588 63 V HA 0.292 4.412 4.120 0.000 0.000 0.304 63 V C -0.718 175.391 176.094 0.026 0.000 1.042 63 V CA -0.831 61.444 62.300 -0.042 0.000 0.877 63 V CB 1.591 33.288 31.823 -0.209 0.000 0.996 63 V HN 0.825 nan 8.190 nan 0.000 0.425 64 Q N 2.878 122.698 119.800 0.032 0.000 2.347 64 Q HA 0.730 5.070 4.340 0.000 0.000 0.271 64 Q C -1.919 174.117 176.000 0.059 0.000 1.064 64 Q CA -0.499 55.310 55.803 0.009 0.000 0.800 64 Q CB 2.511 31.232 28.738 -0.028 0.000 1.304 64 Q HN 0.580 nan 8.270 nan 0.000 0.438 65 V N 4.006 123.967 119.914 0.078 0.000 2.435 65 V HA 0.426 4.546 4.120 0.000 0.000 0.290 65 V C -0.499 175.631 176.094 0.059 0.000 1.030 65 V CA -0.502 61.860 62.300 0.103 0.000 0.881 65 V CB 1.585 33.525 31.823 0.196 0.000 0.983 65 V HN 0.793 nan 8.190 nan 0.000 0.445 66 Q N 3.132 122.960 119.800 0.046 0.000 2.394 66 Q HA 0.777 5.117 4.340 0.000 0.000 0.273 66 Q C -1.625 174.402 176.000 0.044 0.000 1.089 66 Q CA -0.798 55.026 55.803 0.035 0.000 0.812 66 Q CB 3.168 31.915 28.738 0.014 0.000 1.353 66 Q HN 0.515 nan 8.270 nan 0.000 0.438 67 V N 1.179 121.121 119.914 0.047 0.000 2.709 67 V HA 0.635 4.755 4.120 0.000 0.000 0.308 67 V C -0.562 175.552 176.094 0.034 0.000 1.062 67 V CA -0.581 61.749 62.300 0.050 0.000 0.901 67 V CB 1.897 33.761 31.823 0.068 0.000 1.003 67 V HN 0.953 nan 8.190 nan 0.000 0.425 68 S N 2.876 118.594 115.700 0.029 0.000 2.595 68 S HA 0.918 5.388 4.470 0.000 0.000 0.281 68 S C -1.289 173.323 174.600 0.019 0.000 1.117 68 S CA -0.811 57.401 58.200 0.019 0.000 0.873 68 S CB 2.250 65.458 63.200 0.014 0.000 1.108 68 S HN 0.541 nan 8.310 nan 0.000 0.477 69 V N 2.662 122.583 119.914 0.012 0.000 2.569 69 V HA 0.408 4.528 4.120 0.000 0.000 0.301 69 V C -0.709 175.389 176.094 0.007 0.000 1.044 69 V CA -0.481 61.825 62.300 0.010 0.000 0.874 69 V CB 0.963 32.789 31.823 0.005 0.000 1.002 69 V HN 1.259 nan 8.190 nan 0.000 0.424 70 N N 2.816 121.521 118.700 0.008 0.000 2.707 70 N HA -0.192 4.548 4.740 0.000 0.000 0.253 70 N C 0.919 176.432 175.510 0.005 0.000 0.998 70 N CA 1.782 54.836 53.050 0.006 0.000 0.751 70 N CB -1.538 36.952 38.487 0.005 0.000 0.920 70 N HN 1.959 nan 8.380 nan 0.000 0.539 71 G N -2.072 106.732 108.800 0.006 0.000 2.184 71 G HA2 -0.398 3.562 3.960 0.000 0.000 0.264 71 G HA3 -0.398 3.562 3.960 0.000 0.000 0.264 71 G C 0.015 174.918 174.900 0.005 0.000 0.975 71 G CA 0.489 45.592 45.100 0.005 0.000 0.642 71 G HN 0.806 nan 8.290 nan 0.000 0.536 72 R N 0.863 121.365 120.500 0.004 0.000 2.294 72 R HA 0.434 4.774 4.340 0.000 0.000 0.319 72 R C -2.687 173.616 176.300 0.005 0.000 0.984 72 R CA -1.861 54.241 56.100 0.003 0.000 0.861 72 R CB 1.295 31.595 30.300 0.000 0.000 1.104 72 R HN 0.077 nan 8.270 nan 0.000 0.451 73 P HA 0.033 nan 4.420 nan 0.000 0.271 73 P C -0.671 176.634 177.300 0.009 0.000 1.220 73 P CA 0.202 63.308 63.100 0.010 0.000 0.768 73 P CB 0.870 32.577 31.700 0.011 0.000 0.848 74 S N 1.593 117.301 115.700 0.012 0.000 2.601 74 S HA 0.140 4.610 4.470 0.000 0.000 0.271 74 S C 0.019 174.636 174.600 0.027 0.000 1.305 74 S CA -0.306 57.896 58.200 0.003 0.000 1.022 74 S CB 0.218 63.418 63.200 0.000 0.000 0.940 74 S HN 0.467 nan 8.310 nan 0.000 0.525 75 D N 1.213 121.630 120.400 0.028 0.000 2.350 75 D HA 0.336 4.976 4.640 0.000 0.000 0.249 75 D C -0.717 175.704 176.300 0.201 0.000 1.119 75 D CA 0.006 54.072 54.000 0.111 0.000 0.886 75 D CB 0.351 41.246 40.800 0.157 0.000 1.195 75 D HN 0.277 nan 8.370 nan 0.000 0.437 76 L N 3.082 124.417 121.223 0.187 0.000 2.330 76 L HA 0.689 5.029 4.340 0.000 0.000 0.271 76 L C -0.496 176.468 176.870 0.157 0.000 1.013 76 L CA -1.261 53.691 54.840 0.187 0.000 0.816 76 L CB 1.886 44.007 42.059 0.102 0.000 1.287 76 L HN 0.185 nan 8.230 nan 0.000 0.435 77 V N 1.272 121.271 119.914 0.142 0.000 2.841 77 V HA 0.816 4.936 4.120 0.000 0.000 0.310 77 V C -0.767 175.381 176.094 0.090 0.000 1.090 77 V CA -0.009 62.313 62.300 0.037 0.000 0.930 77 V CB 2.379 34.133 31.823 -0.114 0.000 1.014 77 V HN 0.985 nan 8.190 nan 0.000 0.425 78 S N 4.246 119.996 115.700 0.083 0.000 2.596 78 S HA 1.022 5.492 4.470 0.000 0.000 0.270 78 S C -0.737 173.970 174.600 0.178 0.000 1.155 78 S CA -0.167 58.142 58.200 0.183 0.000 0.827 78 S CB 1.813 65.142 63.200 0.215 0.000 1.130 78 S HN 2.294 nan 8.310 nan 0.000 0.467 79 A N 0.461 123.445 122.820 0.273 0.000 2.586 79 A HA 0.785 5.105 4.320 0.000 0.000 0.291 79 A C -1.710 176.027 177.584 0.255 0.000 1.062 79 A CA -0.685 51.489 52.037 0.228 0.000 0.666 79 A CB 1.483 20.549 19.000 0.110 0.000 1.281 79 A HN 0.975 nan 8.150 nan 0.000 0.421 80 Q N 0.566 120.483 119.800 0.196 0.000 2.342 80 Q HA 0.713 5.053 4.340 0.000 0.000 0.267 80 Q C -1.748 174.286 176.000 0.057 0.000 1.038 80 Q CA -0.628 55.238 55.803 0.104 0.000 0.832 80 Q CB 2.070 30.904 28.738 0.160 0.000 1.323 80 Q HN 0.705 nan 8.270 nan 0.000 0.448 81 V N 4.249 124.178 119.914 0.025 0.000 2.769 81 V HA 0.606 4.726 4.120 0.000 0.000 0.312 81 V C -0.756 175.343 176.094 0.007 0.000 1.061 81 V CA -0.739 61.575 62.300 0.025 0.000 0.931 81 V CB 1.957 33.788 31.823 0.014 0.000 1.010 81 V HN 0.707 nan 8.190 nan 0.000 0.433 82 I N 4.093 124.664 120.570 0.001 0.000 2.534 82 I HA 0.493 4.663 4.170 0.000 0.000 0.288 82 I C -0.786 175.331 176.117 -0.001 0.000 1.077 82 I CA -0.139 61.143 61.300 -0.031 0.000 1.051 82 I CB 1.903 39.872 38.000 -0.052 0.000 1.234 82 I HN 0.309 nan 8.210 nan 0.000 0.425 83 L N 4.657 125.886 121.223 0.010 0.000 2.329 83 L HA 0.450 4.790 4.340 0.000 0.000 0.279 83 L C 0.940 177.808 176.870 -0.004 0.000 1.014 83 L CA -0.693 54.159 54.840 0.020 0.000 0.814 83 L CB 1.766 43.866 42.059 0.069 0.000 1.257 83 L HN 0.775 nan 8.230 nan 0.000 0.424 84 T N 2.165 116.718 114.554 -0.002 0.000 3.897 84 T HA -0.264 4.086 4.350 0.000 0.000 0.353 84 T C 0.924 175.617 174.700 -0.010 0.000 0.758 84 T CA 1.287 63.384 62.100 -0.005 0.000 1.883 84 T CB -1.180 67.686 68.868 -0.002 0.000 1.849 84 T HN 0.899 nan 8.240 nan 0.000 0.791 85 N N -0.327 118.365 118.700 -0.012 0.000 2.741 85 N HA -0.171 4.569 4.740 0.000 0.000 0.251 85 N C 0.371 175.870 175.510 -0.018 0.000 1.112 85 N CA 2.074 55.118 53.050 -0.010 0.000 0.750 85 N CB -0.654 37.832 38.487 -0.001 0.000 1.119 85 N HN 0.837 nan 8.380 nan 0.000 0.561 86 E N -1.471 118.703 120.200 -0.044 0.000 2.662 86 E HA 0.088 4.438 4.350 0.000 0.000 0.205 86 E C -0.766 175.750 176.600 -0.140 0.000 1.003 86 E CA -0.194 56.171 56.400 -0.059 0.000 1.685 86 E CB -0.119 29.561 29.700 -0.034 0.000 2.386 86 E HN 0.194 nan 8.360 nan 0.000 1.092 87 L N 3.057 124.181 121.223 -0.165 0.000 2.257 87 L HA 0.444 4.784 4.340 0.000 0.000 0.290 87 L C -1.234 175.370 176.870 -0.443 0.000 1.044 87 L CA -0.164 54.503 54.840 -0.288 0.000 0.810 87 L CB 0.858 42.825 42.059 -0.153 0.000 1.193 87 L HN -0.070 nan 8.230 nan 0.000 0.425 88 N N 4.583 122.771 118.700 -0.854 0.000 2.399 88 N HA 0.644 5.384 4.740 0.000 0.000 0.295 88 N C -1.597 173.194 175.510 -1.198 0.000 1.048 88 N CA -0.095 52.292 53.050 -1.105 0.000 0.886 88 N CB 1.237 38.438 38.487 -2.143 0.000 1.185 88 N HN 0.315 nan 8.380 nan 0.000 0.487 89 F N 0.658 120.277 119.950 -0.551 0.000 2.518 89 F HA 0.670 5.197 4.527 0.000 0.000 0.323 89 F C -0.077 175.538 175.800 -0.307 0.000 1.129 89 F CA -1.092 56.708 58.000 -0.333 0.000 0.920 89 F CB 1.684 40.575 39.000 -0.182 0.000 1.160 89 F HN 0.378 nan 8.300 nan 0.000 0.440 90 A N 4.937 127.677 122.820 -0.134 0.000 2.303 90 A HA 0.882 5.202 4.320 0.000 0.000 0.320 90 A C -1.158 176.295 177.584 -0.217 0.000 1.192 90 A CA -0.552 51.212 52.037 -0.454 0.000 0.821 90 A CB 0.597 18.854 19.000 -1.237 0.000 1.188 90 A HN 0.795 nan 8.150 nan 0.000 0.492 91 L N 2.822 124.026 121.223 -0.032 0.000 2.365 91 L HA 0.720 5.060 4.340 0.000 0.000 0.273 91 L C -0.920 176.101 176.870 0.252 0.000 1.000 91 L CA -0.922 53.992 54.840 0.123 0.000 0.819 91 L CB 2.087 44.200 42.059 0.090 0.000 1.284 91 L HN 0.408 nan 8.230 nan 0.000 0.418 92 V N 1.252 121.313 119.914 0.245 0.000 2.686 92 V HA 0.763 4.883 4.120 0.000 0.000 0.306 92 V C 0.191 176.409 176.094 0.206 0.000 1.065 92 V CA -0.496 61.958 62.300 0.257 0.000 0.894 92 V CB 1.904 33.902 31.823 0.292 0.000 1.004 92 V HN 0.873 nan 8.190 nan 0.000 0.424 93 G N 2.098 111.016 108.800 0.198 0.000 2.511 93 G HA2 0.828 4.788 3.960 0.000 0.000 0.318 93 G HA3 0.828 4.788 3.960 0.000 0.000 0.318 93 G C -0.627 174.431 174.900 0.263 0.000 1.210 93 G CA -0.304 44.927 45.100 0.219 0.000 0.969 93 G HN 1.070 nan 8.290 nan 0.000 0.484 94 S N -0.796 115.035 115.700 0.218 0.000 2.556 94 S HA 0.668 5.138 4.470 0.000 0.000 0.271 94 S C -1.475 173.051 174.600 -0.122 0.000 1.135 94 S CA -0.864 57.407 58.200 0.118 0.000 0.858 94 S CB 2.544 65.798 63.200 0.090 0.000 1.114 94 S HN 0.685 nan 8.310 nan 0.000 0.468 95 E N 0.740 120.740 120.200 -0.333 0.000 2.218 95 E HA 0.471 4.821 4.350 0.000 0.000 0.263 95 E C -0.668 175.785 176.600 -0.245 0.000 0.879 95 E CA -0.553 55.533 56.400 -0.523 0.000 0.762 95 E CB 1.483 30.445 29.700 -1.230 0.000 1.166 95 E HN 0.708 nan 8.360 nan 0.000 0.415 96 D N 2.403 122.708 120.400 -0.158 0.000 2.398 96 D HA 0.254 4.894 4.640 0.000 0.000 0.210 96 D C 0.695 176.952 176.300 -0.072 0.000 1.094 96 D CA 0.206 54.156 54.000 -0.083 0.000 0.839 96 D CB 0.582 41.355 40.800 -0.046 0.000 0.963 96 D HN 0.399 nan 8.370 nan 0.000 0.506 97 G N -0.484 108.260 108.800 -0.095 0.000 3.039 97 G HA2 0.384 4.344 3.960 0.000 0.000 0.202 97 G HA3 0.384 4.344 3.960 0.000 0.000 0.202 97 G C 0.350 175.212 174.900 -0.062 0.000 1.151 97 G CA 0.059 45.122 45.100 -0.061 0.000 0.836 97 G HN 0.114 nan 8.290 nan 0.000 0.598 98 T N -1.958 112.572 114.554 -0.041 0.000 3.003 98 T HA 0.142 4.492 4.350 0.000 0.000 0.261 98 T C 1.079 175.772 174.700 -0.011 0.000 1.003 98 T CA 1.184 63.272 62.100 -0.021 0.000 0.917 98 T CB 0.407 69.270 68.868 -0.008 0.000 1.084 98 T HN 0.406 nan 8.240 nan 0.000 0.522 99 D N 1.424 121.812 120.400 -0.020 0.000 2.348 99 D HA -0.007 4.633 4.640 0.000 0.000 0.211 99 D C 0.362 176.676 176.300 0.023 0.000 0.998 99 D CA -0.083 53.917 54.000 0.000 0.000 0.873 99 D CB -0.748 40.050 40.800 -0.003 0.000 0.925 99 D HN 0.207 nan 8.370 nan 0.000 0.524 100 N N 1.544 120.246 118.700 0.004 0.000 2.721 100 N HA -0.171 4.569 4.740 0.000 0.000 0.249 100 N C 0.132 175.758 175.510 0.193 0.000 1.072 100 N CA 1.216 54.334 53.050 0.112 0.000 0.710 100 N CB -1.402 37.217 38.487 0.219 0.000 0.993 100 N HN 0.627 nan 8.380 nan 0.000 0.547 101 D N -1.398 119.044 120.400 0.070 0.000 2.289 101 D HA -0.128 4.512 4.640 0.000 0.000 0.207 101 D C 0.716 177.125 176.300 0.181 0.000 0.966 101 D CA 0.379 54.441 54.000 0.103 0.000 0.868 101 D CB -0.392 40.434 40.800 0.043 0.000 0.943 101 D HN 0.526 nan 8.370 nan 0.000 0.514 102 Y N 0.214 120.526 120.300 0.021 0.000 4.324 102 Y HA -0.290 4.260 4.550 -0.000 0.000 0.224 102 Y C 0.695 176.615 175.900 0.034 0.000 1.113 102 Y CA 0.818 58.935 58.100 0.028 0.000 1.887 102 Y CB -2.390 36.086 38.460 0.027 0.000 1.602 102 Y HN 0.361 nan 8.280 nan 0.000 0.654 103 N N -1.789 116.958 118.700 0.079 0.000 2.187 103 N HA 0.048 4.788 4.740 0.000 0.000 0.212 103 N C 0.675 176.220 175.510 0.057 0.000 1.152 103 N CA 0.611 53.703 53.050 0.071 0.000 0.872 103 N CB 0.176 38.691 38.487 0.047 0.000 1.025 103 N HN 0.241 nan 8.380 nan 0.000 0.514 104 D N 0.971 121.386 120.400 0.026 0.000 2.144 104 D HA 0.018 4.659 4.640 0.000 0.000 0.200 104 D C 0.193 176.528 176.300 0.059 0.000 0.978 104 D CA 1.082 55.095 54.000 0.021 0.000 0.833 104 D CB 0.162 40.948 40.800 -0.023 0.000 0.961 104 D HN 0.477 nan 8.370 nan 0.000 0.470 105 A N 0.455 123.323 122.820 0.081 0.000 2.356 105 A HA 0.555 4.875 4.320 0.000 0.000 0.310 105 A C -0.779 176.904 177.584 0.165 0.000 1.075 105 A CA -0.537 51.578 52.037 0.129 0.000 0.746 105 A CB 1.995 21.069 19.000 0.123 0.000 1.221 105 A HN -0.081 nan 8.150 nan 0.000 0.443 106 V N 2.742 122.793 119.914 0.227 0.000 2.495 106 V HA 0.569 4.689 4.120 0.000 0.000 0.298 106 V C -0.479 175.826 176.094 0.352 0.000 1.031 106 V CA -0.470 61.986 62.300 0.259 0.000 0.871 106 V CB 1.651 33.600 31.823 0.211 0.000 0.988 106 V HN 0.685 nan 8.190 nan 0.000 0.432 107 V N 5.221 125.315 119.914 0.300 0.000 2.588 107 V HA 0.578 4.698 4.120 0.000 0.000 0.304 107 V C -0.484 175.784 176.094 0.290 0.000 1.042 107 V CA -0.632 61.849 62.300 0.301 0.000 0.877 107 V CB 2.120 34.105 31.823 0.270 0.000 0.996 107 V HN 0.585 nan 8.190 nan 0.000 0.425 108 V N 5.994 126.094 119.914 0.310 0.000 2.487 108 V HA 0.551 4.671 4.120 0.000 0.000 0.298 108 V C -0.366 175.877 176.094 0.250 0.000 1.028 108 V CA -0.414 62.052 62.300 0.276 0.000 0.860 108 V CB 1.877 33.905 31.823 0.342 0.000 0.991 108 V HN 0.701 nan 8.190 nan 0.000 0.427 109 I N 6.122 126.809 120.570 0.195 0.000 2.404 109 I HA 0.510 4.680 4.170 0.000 0.000 0.293 109 I C -0.451 175.789 176.117 0.206 0.000 0.992 109 I CA -0.343 61.097 61.300 0.234 0.000 1.149 109 I CB 1.744 39.826 38.000 0.137 0.000 1.315 109 I HN 0.782 nan 8.210 nan 0.000 0.446 110 N N 6.497 125.339 118.700 0.237 0.000 2.225 110 N HA 0.552 5.292 4.740 0.000 0.000 0.298 110 N C -1.681 173.964 175.510 0.224 0.000 1.076 110 N CA -0.684 52.359 53.050 -0.012 0.000 0.792 110 N CB 2.399 40.788 38.487 -0.163 0.000 1.498 110 N HN 0.737 nan 8.380 nan 0.000 0.474 111 W N -0.222 120.967 121.300 -0.185 0.000 3.066 111 W HA 0.644 5.304 4.660 0.000 0.000 0.330 111 W C -3.126 173.305 176.519 -0.146 0.000 1.253 111 W CA -1.544 55.744 57.345 -0.094 0.000 1.187 111 W CB 0.330 29.782 29.460 -0.014 0.000 1.434 111 W HN 0.302 nan 8.180 nan 0.000 0.572 112 P HA 0.266 nan 4.420 nan 0.000 0.274 112 P C -0.559 176.799 177.300 0.096 0.000 1.246 112 P CA 0.029 63.249 63.100 0.200 0.000 0.795 112 P CB 1.621 33.401 31.700 0.133 0.000 1.006 113 L N -0.195 121.091 121.223 0.105 0.000 2.376 113 L HA 0.722 5.062 4.340 0.000 0.000 0.267 113 L C 1.134 178.027 176.870 0.038 0.000 1.035 113 L CA -0.334 54.542 54.840 0.059 0.000 0.800 113 L CB 0.580 42.674 42.059 0.058 0.000 1.290 113 L HN 0.767 nan 8.230 nan 0.000 0.462 114 G N 0.000 108.814 108.800 0.024 0.000 5.446 114 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 114 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 114 G CA 0.000 45.110 45.100 0.017 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925