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 2jdk_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 0.000 177.569 177.584 -0.025 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 2 T N 2.859 117.392 114.554 -0.035 0.000 2.946 2 T HA 0.397 4.747 4.350 0.000 0.000 0.311 2 T C -0.127 174.529 174.700 -0.073 0.000 1.063 2 T CA 0.465 62.533 62.100 -0.053 0.000 1.139 2 T CB 0.077 68.906 68.868 -0.065 0.000 0.994 2 T HN 0.525 nan 8.240 nan 0.000 0.547 3 Q N 0.496 120.247 119.800 -0.083 0.000 2.423 3 Q HA 0.527 4.867 4.340 0.000 0.000 0.278 3 Q C 0.864 176.763 176.000 -0.168 0.000 1.097 3 Q CA -0.421 55.319 55.803 -0.105 0.000 0.809 3 Q CB 2.061 30.783 28.738 -0.028 0.000 1.391 3 Q HN 0.984 nan 8.270 nan 0.000 0.428 4 G N 0.085 108.713 108.800 -0.286 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 -0.237 174.296 174.900 -0.611 0.000 0.981 4 G CA 0.319 45.215 45.100 -0.340 0.000 0.670 4 G HN 0.319 nan 8.290 nan 0.000 0.528 5 V N 0.419 119.851 119.914 -0.803 0.000 2.495 5 V HA 0.838 4.958 4.120 0.000 0.000 0.298 5 V C -0.401 175.207 176.094 -0.809 0.000 1.031 5 V CA -0.691 61.250 62.300 -0.598 0.000 0.871 5 V CB 1.383 33.036 31.823 -0.283 0.000 0.988 5 V HN 0.245 nan 8.190 nan 0.000 0.432 6 F N 0.949 120.877 119.950 -0.036 0.000 2.569 6 F HA 0.510 5.037 4.527 0.000 0.000 0.312 6 F C 0.385 176.124 175.800 -0.101 0.000 1.109 6 F CA -0.723 57.255 58.000 -0.037 0.000 0.919 6 F CB 2.176 41.160 39.000 -0.026 0.000 1.211 6 F HN 0.255 nan 8.300 nan 0.000 0.446 7 T N 4.555 119.170 114.554 0.102 0.000 2.762 7 T HA 0.515 4.865 4.350 0.000 0.000 0.303 7 T C -0.162 174.485 174.700 -0.089 0.000 0.977 7 T CA -0.315 61.778 62.100 -0.011 0.000 0.961 7 T CB 0.083 68.955 68.868 0.007 0.000 0.944 7 T HN 0.163 nan 8.240 nan 0.000 0.481 8 L N 5.156 126.204 121.223 -0.292 0.000 2.439 8 L HA 0.467 4.807 4.340 0.000 0.000 0.259 8 L C -1.953 174.701 176.870 -0.359 0.000 1.129 8 L CA -2.318 52.160 54.840 -0.604 0.000 0.803 8 L CB -0.154 41.306 42.059 -0.998 0.000 1.161 8 L HN 0.345 nan 8.230 nan 0.000 0.462 9 P HA 0.073 nan 4.420 nan 0.000 0.264 9 P C -0.946 176.253 177.300 -0.168 0.000 1.183 9 P CA -0.170 62.826 63.100 -0.175 0.000 0.763 9 P CB 0.301 31.931 31.700 -0.116 0.000 0.807 10 A N 3.681 126.447 122.820 -0.090 0.000 2.466 10 A HA 0.101 4.422 4.320 0.000 0.000 0.238 10 A C 0.954 178.508 177.584 -0.049 0.000 1.074 10 A CA -0.071 51.927 52.037 -0.066 0.000 0.774 10 A CB -0.574 18.404 19.000 -0.038 0.000 1.015 10 A HN 0.759 nan 8.150 nan 0.000 0.498 11 N N -0.621 118.061 118.700 -0.031 0.000 2.741 11 N HA -0.139 4.602 4.740 0.000 0.000 0.251 11 N C -0.338 175.169 175.510 -0.004 0.000 1.112 11 N CA 1.675 54.718 53.050 -0.011 0.000 0.750 11 N CB -1.692 36.790 38.487 -0.009 0.000 1.119 11 N HN 0.695 nan 8.380 nan 0.000 0.561 12 T N 0.812 115.361 114.554 -0.008 0.000 2.829 12 T HA 0.360 4.710 4.350 0.000 0.000 0.280 12 T C 0.648 175.390 174.700 0.070 0.000 0.999 12 T CA -0.626 61.478 62.100 0.006 0.000 0.983 12 T CB 2.008 70.846 68.868 -0.051 0.000 0.968 12 T HN 0.030 nan 8.240 nan 0.000 0.446 13 R N 1.908 122.446 120.500 0.063 0.000 2.491 13 R HA 0.474 4.815 4.340 0.000 0.000 0.283 13 R C -0.542 175.857 176.300 0.165 0.000 1.072 13 R CA -0.060 56.068 56.100 0.047 0.000 1.048 13 R CB 0.250 30.551 30.300 0.001 0.000 0.983 13 R HN 0.619 nan 8.270 nan 0.000 0.450 14 F N -1.495 118.459 119.950 0.008 0.000 2.613 14 F HA 0.663 5.189 4.527 -0.002 0.000 0.314 14 F C -0.122 175.722 175.800 0.073 0.000 1.075 14 F CA -1.420 56.621 58.000 0.069 0.000 0.945 14 F CB 1.006 40.025 39.000 0.031 0.000 1.310 14 F HN 0.468 nan 8.300 nan 0.000 0.467 15 G N 0.714 109.654 108.800 0.233 0.000 2.377 15 G HA2 0.545 4.506 3.960 0.000 0.000 0.299 15 G HA3 0.545 4.506 3.960 0.000 0.000 0.299 15 G C -1.781 173.294 174.900 0.292 0.000 1.150 15 G CA -0.909 44.272 45.100 0.136 0.000 0.847 15 G HN 1.018 nan 8.290 nan 0.000 0.501 16 V N 1.509 121.555 119.914 0.220 0.000 2.638 16 V HA 0.823 4.943 4.120 0.000 0.000 0.306 16 V C -0.606 175.650 176.094 0.270 0.000 1.052 16 V CA -0.354 62.140 62.300 0.323 0.000 0.885 16 V CB 2.220 34.285 31.823 0.403 0.000 0.999 16 V HN 0.854 nan 8.190 nan 0.000 0.424 17 T N 5.799 120.469 114.554 0.193 0.000 2.916 17 T HA 0.828 5.178 4.350 0.000 0.000 0.298 17 T C -0.626 174.010 174.700 -0.106 0.000 1.031 17 T CA -0.046 62.009 62.100 -0.074 0.000 0.993 17 T CB 1.634 70.413 68.868 -0.149 0.000 1.045 17 T HN 1.176 nan 8.240 nan 0.000 0.454 18 A N 2.589 125.220 122.820 -0.315 0.000 2.365 18 A HA 0.939 5.259 4.320 0.000 0.000 0.318 18 A C -1.478 175.839 177.584 -0.444 0.000 1.091 18 A CA -0.682 51.265 52.037 -0.150 0.000 0.763 18 A CB 0.851 19.951 19.000 0.168 0.000 1.248 18 A HN 0.686 nan 8.150 nan 0.000 0.442 19 F N 0.576 120.559 119.950 0.055 0.000 2.551 19 F HA 0.700 5.227 4.527 -0.001 0.000 0.316 19 F C 0.533 176.357 175.800 0.040 0.000 1.089 19 F CA -0.451 57.568 58.000 0.031 0.000 0.915 19 F CB 2.458 41.477 39.000 0.031 0.000 1.186 19 F HN 0.721 nan 8.300 nan 0.000 0.456 20 A N 2.198 125.137 122.820 0.198 0.000 2.330 20 A HA 0.742 5.062 4.320 0.000 0.000 0.327 20 A C -0.726 176.921 177.584 0.104 0.000 1.155 20 A CA -0.650 51.462 52.037 0.125 0.000 0.803 20 A CB 0.792 19.839 19.000 0.078 0.000 1.208 20 A HN 0.797 nan 8.150 nan 0.000 0.477 21 N N 1.151 119.897 118.700 0.076 0.000 2.716 21 N HA 0.335 5.075 4.740 0.000 0.000 0.245 21 N C -1.362 174.167 175.510 0.031 0.000 1.495 21 N CA 0.023 53.103 53.050 0.050 0.000 0.759 21 N CB 1.436 39.949 38.487 0.044 0.000 1.261 21 N HN 0.615 nan 8.380 nan 0.000 0.515 22 S N -0.608 115.108 115.700 0.027 0.000 2.578 22 S HA 0.189 4.659 4.470 0.000 0.000 0.272 22 S C 0.780 175.388 174.600 0.014 0.000 1.145 22 S CA -0.325 57.883 58.200 0.014 0.000 0.835 22 S CB 0.813 64.020 63.200 0.011 0.000 1.104 22 S HN 0.268 nan 8.310 nan 0.000 0.458 23 S N 1.661 117.366 115.700 0.008 0.000 2.453 23 S HA 0.213 4.683 4.470 0.000 0.000 0.231 23 S C 1.042 175.647 174.600 0.009 0.000 1.005 23 S CA 0.518 58.723 58.200 0.008 0.000 0.949 23 S CB -0.711 62.492 63.200 0.005 0.000 0.774 23 S HN 1.156 nan 8.310 nan 0.000 0.510 24 G N 1.035 109.839 108.800 0.008 0.000 2.415 24 G HA2 0.457 4.417 3.960 0.000 0.000 0.269 24 G HA3 0.457 4.417 3.960 0.000 0.000 0.269 24 G C -0.539 174.370 174.900 0.015 0.000 1.209 24 G CA -0.531 44.574 45.100 0.009 0.000 0.835 24 G HN 0.218 nan 8.290 nan 0.000 0.534 25 T N 3.105 117.669 114.554 0.017 0.000 2.799 25 T HA 0.160 4.510 4.350 0.000 0.000 0.296 25 T C 0.283 174.999 174.700 0.028 0.000 0.947 25 T CA 0.023 62.136 62.100 0.023 0.000 1.141 25 T CB 0.729 69.609 68.868 0.021 0.000 0.891 25 T HN 0.397 nan 8.240 nan 0.000 0.533 26 Q N 2.380 122.203 119.800 0.039 0.000 2.230 26 Q HA 0.414 4.755 4.340 0.000 0.000 0.248 26 Q C -0.200 175.834 176.000 0.057 0.000 0.915 26 Q CA -0.185 55.647 55.803 0.048 0.000 0.900 26 Q CB 1.490 30.266 28.738 0.065 0.000 1.229 26 Q HN 0.544 nan 8.270 nan 0.000 0.439 27 T N 1.262 115.847 114.554 0.053 0.000 2.840 27 T HA 0.450 4.800 4.350 0.000 0.000 0.287 27 T C -0.527 174.206 174.700 0.054 0.000 0.991 27 T CA -0.470 61.663 62.100 0.054 0.000 0.964 27 T CB 1.216 70.103 68.868 0.033 0.000 0.954 27 T HN 0.220 nan 8.240 nan 0.000 0.438 28 V N 4.207 124.162 119.914 0.067 0.000 2.384 28 V HA 0.498 4.618 4.120 0.000 0.000 0.287 28 V C -0.082 175.978 176.094 -0.056 0.000 1.020 28 V CA -0.929 61.399 62.300 0.047 0.000 0.850 28 V CB 1.545 33.451 31.823 0.138 0.000 0.987 28 V HN 0.739 nan 8.190 nan 0.000 0.436 29 N N 3.564 122.236 118.700 -0.048 0.000 2.399 29 N HA 0.590 5.330 4.740 0.000 0.000 0.295 29 N C -1.096 174.368 175.510 -0.076 0.000 1.048 29 N CA -0.278 52.721 53.050 -0.086 0.000 0.886 29 N CB 1.978 40.438 38.487 -0.044 0.000 1.185 29 N HN 0.375 nan 8.380 nan 0.000 0.487 30 V N 3.891 123.735 119.914 -0.117 0.000 2.378 30 V HA 0.458 4.578 4.120 0.000 0.000 0.288 30 V C -0.509 175.579 176.094 -0.009 0.000 1.016 30 V CA -0.755 61.523 62.300 -0.037 0.000 0.840 30 V CB 1.061 32.855 31.823 -0.048 0.000 0.994 30 V HN 0.474 nan 8.190 nan 0.000 0.431 31 L N 5.626 126.862 121.223 0.022 0.000 2.295 31 L HA 0.648 4.988 4.340 0.000 0.000 0.285 31 L C -0.208 176.689 176.870 0.044 0.000 1.035 31 L CA -0.259 54.592 54.840 0.017 0.000 0.806 31 L CB 1.851 43.911 42.059 0.002 0.000 1.214 31 L HN 0.379 nan 8.230 nan 0.000 0.426 32 V N 3.092 123.033 119.914 0.045 0.000 2.409 32 V HA 0.352 4.472 4.120 0.000 0.000 0.291 32 V C 0.342 176.448 176.094 0.020 0.000 1.020 32 V CA -0.744 61.589 62.300 0.055 0.000 0.848 32 V CB 1.399 33.284 31.823 0.102 0.000 0.990 32 V HN 0.863 nan 8.190 nan 0.000 0.430 33 N N 4.919 123.621 118.700 0.004 0.000 2.714 33 N HA -0.231 4.510 4.740 0.000 0.000 0.252 33 N C 0.651 176.157 175.510 -0.006 0.000 1.014 33 N CA 1.151 54.198 53.050 -0.006 0.000 0.735 33 N CB -0.938 37.546 38.487 -0.004 0.000 0.924 33 N HN 0.909 nan 8.380 nan 0.000 0.540 34 N N -2.205 116.491 118.700 -0.007 0.000 2.800 34 N HA -0.200 4.540 4.740 0.000 0.000 0.250 34 N C -1.213 174.293 175.510 -0.008 0.000 1.078 34 N CA 1.409 54.453 53.050 -0.010 0.000 0.804 34 N CB -0.675 37.804 38.487 -0.012 0.000 1.135 34 N HN 0.627 nan 8.380 nan 0.000 0.565 35 E N 0.357 120.555 120.200 -0.004 0.000 2.238 35 E HA 0.320 4.670 4.350 0.000 0.000 0.267 35 E C -0.213 176.382 176.600 -0.008 0.000 0.887 35 E CA -0.379 56.017 56.400 -0.007 0.000 0.769 35 E CB 1.336 31.032 29.700 -0.006 0.000 1.187 35 E HN -0.058 nan 8.360 nan 0.000 0.416 36 T N 1.864 116.408 114.554 -0.016 0.000 2.867 36 T HA 0.202 4.553 4.350 0.000 0.000 0.297 36 T C 0.850 175.531 174.700 -0.032 0.000 0.989 36 T CA 0.410 62.493 62.100 -0.028 0.000 1.159 36 T CB 0.608 69.455 68.868 -0.035 0.000 0.928 36 T HN 0.558 nan 8.240 nan 0.000 0.538 37 A N 2.610 125.406 122.820 -0.040 0.000 2.192 37 A HA 0.742 5.063 4.320 0.000 0.000 0.208 37 A C 0.903 178.435 177.584 -0.087 0.000 1.220 37 A CA 0.353 52.364 52.037 -0.044 0.000 0.900 37 A CB 0.497 19.491 19.000 -0.011 0.000 0.937 37 A HN 0.961 nan 8.150 nan 0.000 0.487 38 A N -1.260 121.470 122.820 -0.151 0.000 2.594 38 A HA 0.673 4.993 4.320 0.000 0.000 0.295 38 A C -0.839 176.523 177.584 -0.370 0.000 1.071 38 A CA -0.262 51.611 52.037 -0.274 0.000 0.685 38 A CB 0.929 19.683 19.000 -0.409 0.000 1.285 38 A HN 0.135 nan 8.150 nan 0.000 0.405 39 T N 1.599 115.935 114.554 -0.363 0.000 2.928 39 T HA 0.681 5.031 4.350 0.000 0.000 0.296 39 T C -1.371 173.236 174.700 -0.156 0.000 1.000 39 T CA -0.067 61.866 62.100 -0.277 0.000 0.989 39 T CB 0.456 69.268 68.868 -0.093 0.000 1.005 39 T HN 0.383 nan 8.240 nan 0.000 0.442 40 F N 1.160 121.113 119.950 0.005 0.000 2.561 40 F HA 0.860 5.391 4.527 0.006 0.000 0.321 40 F C 0.588 176.389 175.800 0.000 0.000 1.065 40 F CA -1.256 56.740 58.000 -0.005 0.000 0.934 40 F CB 2.133 41.124 39.000 -0.015 0.000 1.215 40 F HN 0.505 nan 8.300 nan 0.000 0.471 41 S N -0.156 115.662 115.700 0.197 0.000 2.547 41 S HA 0.886 5.356 4.470 0.000 0.000 0.270 41 S C -0.746 173.894 174.600 0.066 0.000 1.150 41 S CA 0.075 58.339 58.200 0.107 0.000 0.850 41 S CB 1.759 65.004 63.200 0.075 0.000 1.118 41 S HN 1.367 nan 8.310 nan 0.000 0.461 42 G N 1.605 110.435 108.800 0.050 0.000 2.342 42 G HA2 0.485 4.445 3.960 0.000 0.000 0.297 42 G HA3 0.485 4.445 3.960 0.000 0.000 0.297 42 G C -2.368 172.551 174.900 0.031 0.000 1.313 42 G CA -0.350 44.768 45.100 0.030 0.000 0.830 42 G HN 0.656 nan 8.290 nan 0.000 0.506 43 Q N 0.151 119.966 119.800 0.025 0.000 2.309 43 Q HA 0.626 4.966 4.340 0.000 0.000 0.254 43 Q C -1.553 174.461 176.000 0.024 0.000 0.938 43 Q CA -0.502 55.316 55.803 0.025 0.000 0.789 43 Q CB 1.552 30.301 28.738 0.020 0.000 1.313 43 Q HN 1.035 nan 8.270 nan 0.000 0.438 44 S N 1.659 117.378 115.700 0.031 0.000 2.537 44 S HA 0.554 5.024 4.470 0.000 0.000 0.270 44 S C -0.158 174.462 174.600 0.034 0.000 1.142 44 S CA 0.019 58.238 58.200 0.032 0.000 0.870 44 S CB 1.358 64.583 63.200 0.040 0.000 1.112 44 S HN 0.578 nan 8.310 nan 0.000 0.466 45 T N 0.689 115.259 114.554 0.028 0.000 3.214 45 T HA 0.358 4.708 4.350 0.000 0.000 0.264 45 T C 0.193 174.909 174.700 0.026 0.000 1.012 45 T CA -0.285 61.830 62.100 0.025 0.000 0.901 45 T CB -0.564 68.314 68.868 0.017 0.000 1.070 45 T HN 0.432 nan 8.240 nan 0.000 0.561 46 N N 1.441 120.162 118.700 0.034 0.000 2.547 46 N HA 0.189 4.929 4.740 0.000 0.000 0.285 46 N C -0.039 175.503 175.510 0.054 0.000 1.600 46 N CA -0.233 52.837 53.050 0.033 0.000 0.872 46 N CB -0.221 38.281 38.487 0.026 0.000 1.412 46 N HN 0.197 nan 8.380 nan 0.000 0.489 47 N N -0.479 118.267 118.700 0.077 0.000 2.776 47 N HA -0.181 4.559 4.740 0.000 0.000 0.250 47 N C -0.617 175.016 175.510 0.206 0.000 1.112 47 N CA 0.800 53.932 53.050 0.137 0.000 0.733 47 N CB -1.329 37.202 38.487 0.073 0.000 1.097 47 N HN 0.489 nan 8.380 nan 0.000 0.558 48 A N -0.479 122.416 122.820 0.124 0.000 2.531 48 A HA 0.326 4.647 4.320 0.000 0.000 0.236 48 A C 0.737 178.354 177.584 0.054 0.000 1.062 48 A CA 0.270 52.355 52.037 0.079 0.000 0.760 48 A CB 0.471 19.489 19.000 0.032 0.000 0.995 48 A HN 0.381 nan 8.150 nan 0.000 0.501 49 V N 5.164 125.053 119.914 -0.041 0.000 2.276 49 V HA 0.039 4.159 4.120 0.000 0.000 0.249 49 V C 1.395 177.331 176.094 -0.264 0.000 1.160 49 V CA 0.628 62.763 62.300 -0.275 0.000 1.042 49 V CB -0.862 30.790 31.823 -0.284 0.000 1.224 49 V HN 0.820 nan 8.190 nan 0.000 0.496 50 I N 0.862 121.288 120.570 -0.241 0.000 2.830 50 I HA 0.377 4.547 4.170 0.000 0.000 0.263 50 I C 0.916 176.824 176.117 -0.349 0.000 1.230 50 I CA 0.891 62.080 61.300 -0.184 0.000 1.480 50 I CB 0.004 37.967 38.000 -0.061 0.000 1.095 50 I HN 0.541 nan 8.210 nan 0.000 0.455 51 G N -0.397 107.980 108.800 -0.706 0.000 2.632 51 G HA2 0.511 4.472 3.960 0.000 0.000 0.292 51 G HA3 0.511 4.472 3.960 0.000 0.000 0.292 51 G C -1.459 172.653 174.900 -1.313 0.000 1.465 51 G CA -0.201 44.099 45.100 -1.334 0.000 0.824 51 G HN 0.019 nan 8.290 nan 0.000 0.509 52 T N -0.637 113.360 114.554 -0.928 0.000 3.041 52 T HA 0.698 5.049 4.350 0.000 0.000 0.321 52 T C -1.241 173.380 174.700 -0.131 0.000 1.184 52 T CA -0.393 61.452 62.100 -0.425 0.000 1.050 52 T CB 1.880 70.588 68.868 -0.266 0.000 1.159 52 T HN 0.856 nan 8.240 nan 0.000 0.469 53 Q N 2.447 122.291 119.800 0.074 0.000 2.522 53 Q HA 0.682 5.022 4.340 0.000 0.000 0.285 53 Q C -1.960 174.029 176.000 -0.019 0.000 0.982 53 Q CA -0.787 55.067 55.803 0.085 0.000 0.805 53 Q CB 2.269 31.153 28.738 0.244 0.000 1.457 53 Q HN 0.542 nan 8.270 nan 0.000 0.394 54 V N 3.823 123.687 119.914 -0.084 0.000 2.398 54 V HA 0.532 4.652 4.120 0.000 0.000 0.286 54 V C -0.342 175.583 176.094 -0.283 0.000 1.026 54 V CA -0.380 61.810 62.300 -0.183 0.000 0.868 54 V CB 1.141 32.898 31.823 -0.110 0.000 0.982 54 V HN 0.644 nan 8.190 nan 0.000 0.443 55 L N 3.644 124.513 121.223 -0.590 0.000 2.309 55 L HA 0.631 4.971 4.340 0.000 0.000 0.261 55 L C -0.206 176.346 176.870 -0.530 0.000 1.021 55 L CA -0.736 53.748 54.840 -0.594 0.000 0.823 55 L CB 2.198 43.790 42.059 -0.778 0.000 1.366 55 L HN 0.523 nan 8.230 nan 0.000 0.423 56 N N -0.169 118.410 118.700 -0.200 0.000 2.400 56 N HA 0.106 4.847 4.740 0.000 0.000 0.288 56 N C 0.633 176.244 175.510 0.169 0.000 1.024 56 N CA -0.072 52.973 53.050 -0.009 0.000 0.894 56 N CB 2.004 40.483 38.487 -0.014 0.000 1.173 56 N HN 0.696 nan 8.380 nan 0.000 0.487 57 S N 1.966 117.824 115.700 0.264 0.000 2.507 57 S HA 0.090 4.560 4.470 0.000 0.000 0.235 57 S C 1.150 175.779 174.600 0.048 0.000 0.988 57 S CA 0.549 58.852 58.200 0.172 0.000 0.944 57 S CB -0.660 62.504 63.200 -0.061 0.000 0.762 57 S HN 1.001 nan 8.310 nan 0.000 0.526 58 G N 1.240 110.061 108.800 0.035 0.000 2.752 58 G HA2 -0.286 3.675 3.960 0.000 0.000 0.234 58 G HA3 -0.286 3.675 3.960 0.000 0.000 0.234 58 G C 0.700 175.594 174.900 -0.009 0.000 1.367 58 G CA 0.450 45.556 45.100 0.010 0.000 0.879 58 G HN 1.221 nan 8.290 nan 0.000 0.563 59 S N -1.108 114.586 115.700 -0.009 0.000 2.402 59 S HA -0.046 4.424 4.470 0.000 0.000 0.229 59 S C 2.422 177.010 174.600 -0.021 0.000 1.021 59 S CA 2.264 60.456 58.200 -0.014 0.000 0.974 59 S CB -0.351 62.843 63.200 -0.010 0.000 0.800 59 S HN 2.228 nan 8.310 nan 0.000 0.484 60 S N 0.048 115.734 115.700 -0.024 0.000 2.503 60 S HA 0.458 4.929 4.470 0.000 0.000 0.215 60 S C 1.746 176.317 174.600 -0.049 0.000 1.003 60 S CA 0.566 58.748 58.200 -0.030 0.000 0.910 60 S CB -0.508 62.677 63.200 -0.026 0.000 0.790 60 S HN 1.430 nan 8.310 nan 0.000 0.514 61 G N 1.607 110.368 108.800 -0.064 0.000 2.189 61 G HA2 -0.342 3.618 3.960 0.000 0.000 0.267 61 G HA3 -0.342 3.618 3.960 0.000 0.000 0.267 61 G C -0.008 174.814 174.900 -0.130 0.000 0.975 61 G CA 0.607 45.635 45.100 -0.119 0.000 0.644 61 G HN 0.762 nan 8.290 nan 0.000 0.537 62 K N 0.480 120.833 120.400 -0.079 0.000 2.297 62 K HA 0.528 4.848 4.320 0.000 0.000 0.286 62 K C -0.318 176.241 176.600 -0.068 0.000 1.053 62 K CA -0.399 55.847 56.287 -0.068 0.000 0.940 62 K CB 0.790 33.264 32.500 -0.044 0.000 1.019 62 K HN 0.055 nan 8.250 nan 0.000 0.475 63 V N 4.563 124.434 119.914 -0.073 0.000 2.588 63 V HA 0.297 4.418 4.120 0.000 0.000 0.304 63 V C -0.796 175.314 176.094 0.026 0.000 1.042 63 V CA -0.828 61.447 62.300 -0.042 0.000 0.877 63 V CB 1.634 33.335 31.823 -0.205 0.000 0.996 63 V HN 0.845 nan 8.190 nan 0.000 0.425 64 Q N 2.848 122.667 119.800 0.031 0.000 2.347 64 Q HA 0.749 5.089 4.340 0.000 0.000 0.271 64 Q C -2.008 174.025 176.000 0.055 0.000 1.064 64 Q CA -0.493 55.313 55.803 0.005 0.000 0.800 64 Q CB 2.540 31.259 28.738 -0.032 0.000 1.304 64 Q HN 0.567 nan 8.270 nan 0.000 0.438 65 V N 3.756 123.714 119.914 0.073 0.000 2.459 65 V HA 0.439 4.559 4.120 0.000 0.000 0.295 65 V C -0.514 175.612 176.094 0.054 0.000 1.029 65 V CA -0.527 61.832 62.300 0.099 0.000 0.874 65 V CB 1.670 33.608 31.823 0.193 0.000 0.985 65 V HN 0.814 nan 8.190 nan 0.000 0.438 66 Q N 2.642 122.466 119.800 0.040 0.000 2.394 66 Q HA 0.788 5.128 4.340 0.000 0.000 0.273 66 Q C -1.629 174.395 176.000 0.039 0.000 1.089 66 Q CA -0.756 55.065 55.803 0.030 0.000 0.812 66 Q CB 3.112 31.856 28.738 0.011 0.000 1.353 66 Q HN 0.544 nan 8.270 nan 0.000 0.438 67 V N 1.239 121.179 119.914 0.042 0.000 2.709 67 V HA 0.634 4.755 4.120 0.000 0.000 0.308 67 V C -0.668 175.444 176.094 0.030 0.000 1.062 67 V CA -0.572 61.756 62.300 0.046 0.000 0.901 67 V CB 1.925 33.786 31.823 0.063 0.000 1.003 67 V HN 0.937 nan 8.190 nan 0.000 0.425 68 S N 2.822 118.537 115.700 0.026 0.000 2.588 68 S HA 0.903 5.374 4.470 0.000 0.000 0.275 68 S C -1.313 173.297 174.600 0.017 0.000 1.130 68 S CA -0.819 57.391 58.200 0.017 0.000 0.855 68 S CB 2.227 65.435 63.200 0.012 0.000 1.116 68 S HN 0.512 nan 8.310 nan 0.000 0.472 69 V N 2.746 122.666 119.914 0.010 0.000 2.524 69 V HA 0.410 4.531 4.120 0.000 0.000 0.297 69 V C -0.540 175.558 176.094 0.007 0.000 1.035 69 V CA -0.351 61.954 62.300 0.010 0.000 0.867 69 V CB 0.772 32.597 31.823 0.004 0.000 1.004 69 V HN 1.272 nan 8.190 nan 0.000 0.426 70 N N 3.050 121.755 118.700 0.009 0.000 2.707 70 N HA -0.184 4.556 4.740 0.000 0.000 0.253 70 N C 0.885 176.398 175.510 0.005 0.000 0.998 70 N CA 1.760 54.814 53.050 0.007 0.000 0.751 70 N CB -1.446 37.044 38.487 0.005 0.000 0.920 70 N HN 1.871 nan 8.380 nan 0.000 0.539 71 G N -2.066 106.737 108.800 0.006 0.000 2.205 71 G HA2 -0.385 3.575 3.960 0.000 0.000 0.261 71 G HA3 -0.385 3.575 3.960 0.000 0.000 0.261 71 G C 0.031 174.933 174.900 0.004 0.000 0.980 71 G CA 0.386 45.489 45.100 0.005 0.000 0.632 71 G HN 0.766 nan 8.290 nan 0.000 0.533 72 R N 0.963 121.465 120.500 0.003 0.000 2.294 72 R HA 0.429 4.770 4.340 0.000 0.000 0.319 72 R C -2.674 173.627 176.300 0.003 0.000 0.984 72 R CA -1.827 54.274 56.100 0.002 0.000 0.861 72 R CB 1.287 31.586 30.300 -0.000 0.000 1.104 72 R HN 0.076 nan 8.270 nan 0.000 0.451 73 P HA 0.023 nan 4.420 nan 0.000 0.267 73 P C -0.668 176.636 177.300 0.006 0.000 1.205 73 P CA 0.282 63.387 63.100 0.008 0.000 0.765 73 P CB 0.848 32.553 31.700 0.009 0.000 0.828 74 S N 1.585 117.290 115.700 0.007 0.000 2.601 74 S HA 0.135 4.605 4.470 0.000 0.000 0.271 74 S C 0.020 174.631 174.600 0.018 0.000 1.305 74 S CA -0.316 57.882 58.200 -0.003 0.000 1.022 74 S CB 0.222 63.418 63.200 -0.007 0.000 0.940 74 S HN 0.466 nan 8.310 nan 0.000 0.525 75 D N 1.157 121.566 120.400 0.014 0.000 2.351 75 D HA 0.317 4.957 4.640 0.000 0.000 0.251 75 D C -0.722 175.683 176.300 0.174 0.000 1.137 75 D CA 0.028 54.084 54.000 0.094 0.000 0.879 75 D CB 0.337 41.219 40.800 0.137 0.000 1.181 75 D HN 0.271 nan 8.370 nan 0.000 0.448 76 L N 3.224 124.549 121.223 0.170 0.000 2.334 76 L HA 0.636 4.976 4.340 0.000 0.000 0.272 76 L C -0.321 176.651 176.870 0.171 0.000 1.020 76 L CA -1.284 53.664 54.840 0.179 0.000 0.812 76 L CB 1.696 43.815 42.059 0.100 0.000 1.264 76 L HN 0.282 nan 8.230 nan 0.000 0.439 77 V N -0.807 119.207 119.914 0.166 0.000 2.876 77 V HA 0.959 5.079 4.120 0.000 0.000 0.312 77 V C -0.417 175.742 176.094 0.107 0.000 1.085 77 V CA -0.438 61.902 62.300 0.066 0.000 0.945 77 V CB 1.717 33.508 31.823 -0.052 0.000 1.017 77 V HN 0.913 nan 8.190 nan 0.000 0.428 78 S N 1.443 117.201 115.700 0.096 0.000 2.588 78 S HA 1.026 5.496 4.470 0.000 0.000 0.269 78 S C -0.587 174.125 174.600 0.187 0.000 1.157 78 S CA -0.250 58.067 58.200 0.195 0.000 0.824 78 S CB 1.507 64.844 63.200 0.228 0.000 1.126 78 S HN 2.667 nan 8.310 nan 0.000 0.464 79 A N 0.434 123.422 122.820 0.279 0.000 2.566 79 A HA 0.793 5.113 4.320 0.000 0.000 0.290 79 A C -1.735 176.002 177.584 0.256 0.000 1.071 79 A CA -0.681 51.493 52.037 0.229 0.000 0.658 79 A CB 1.496 20.564 19.000 0.112 0.000 1.285 79 A HN 0.982 nan 8.150 nan 0.000 0.427 80 Q N 0.567 120.486 119.800 0.198 0.000 2.353 80 Q HA 0.706 5.046 4.340 0.000 0.000 0.268 80 Q C -1.824 174.212 176.000 0.060 0.000 1.045 80 Q CA -0.619 55.249 55.803 0.107 0.000 0.811 80 Q CB 2.080 30.920 28.738 0.171 0.000 1.305 80 Q HN 0.701 nan 8.270 nan 0.000 0.447 81 V N 4.907 124.838 119.914 0.029 0.000 2.680 81 V HA 0.569 4.689 4.120 0.000 0.000 0.309 81 V C -0.517 175.585 176.094 0.014 0.000 1.052 81 V CA -0.678 61.638 62.300 0.026 0.000 0.908 81 V CB 1.969 33.797 31.823 0.008 0.000 1.001 81 V HN 0.725 nan 8.190 nan 0.000 0.431 82 I N 4.937 125.507 120.570 -0.001 0.000 2.447 82 I HA 0.485 4.655 4.170 0.000 0.000 0.287 82 I C -0.872 175.243 176.117 -0.003 0.000 1.023 82 I CA -0.438 60.840 61.300 -0.037 0.000 1.083 82 I CB 1.846 39.817 38.000 -0.048 0.000 1.245 82 I HN 0.303 nan 8.210 nan 0.000 0.434 83 L N 4.649 125.878 121.223 0.009 0.000 2.325 83 L HA 0.370 4.710 4.340 0.000 0.000 0.278 83 L C 1.106 177.973 176.870 -0.005 0.000 1.023 83 L CA -0.542 54.310 54.840 0.019 0.000 0.811 83 L CB 1.629 43.729 42.059 0.068 0.000 1.249 83 L HN 0.733 nan 8.230 nan 0.000 0.431 84 T N 2.173 116.726 114.554 -0.002 0.000 3.799 84 T HA -0.272 4.079 4.350 0.000 0.000 0.358 84 T C 0.986 175.680 174.700 -0.010 0.000 0.759 84 T CA 1.307 63.404 62.100 -0.005 0.000 1.869 84 T CB -1.172 67.694 68.868 -0.003 0.000 1.837 84 T HN 0.907 nan 8.240 nan 0.000 0.762 85 N N -0.771 117.922 118.700 -0.012 0.000 2.753 85 N HA -0.204 4.536 4.740 0.000 0.000 0.251 85 N C 0.292 175.791 175.510 -0.017 0.000 1.097 85 N CA 2.368 55.413 53.050 -0.009 0.000 0.786 85 N CB -0.710 37.778 38.487 0.001 0.000 1.137 85 N HN 0.876 nan 8.380 nan 0.000 0.566 86 E N -1.120 119.055 120.200 -0.042 0.000 2.879 86 E HA 0.311 4.661 4.350 0.000 0.000 0.206 86 E C -0.527 175.988 176.600 -0.141 0.000 0.969 86 E CA 0.033 56.399 56.400 -0.057 0.000 1.496 86 E CB 0.021 29.699 29.700 -0.036 0.000 1.454 86 E HN 0.233 nan 8.360 nan 0.000 0.750 87 L N 2.347 123.469 121.223 -0.167 0.000 2.264 87 L HA 0.538 4.879 4.340 0.000 0.000 0.289 87 L C -1.407 175.192 176.870 -0.452 0.000 1.044 87 L CA -0.189 54.474 54.840 -0.296 0.000 0.807 87 L CB 0.964 42.926 42.059 -0.161 0.000 1.192 87 L HN 0.039 nan 8.230 nan 0.000 0.425 88 N N 4.430 122.604 118.700 -0.876 0.000 2.362 88 N HA 0.645 5.386 4.740 0.000 0.000 0.298 88 N C -1.643 173.137 175.510 -1.216 0.000 1.048 88 N CA -0.105 52.273 53.050 -1.122 0.000 0.858 88 N CB 1.310 38.474 38.487 -2.204 0.000 1.218 88 N HN 0.320 nan 8.380 nan 0.000 0.488 89 F N 0.687 120.298 119.950 -0.566 0.000 2.539 89 F HA 0.663 5.191 4.527 0.001 0.000 0.318 89 F C -0.080 175.535 175.800 -0.308 0.000 1.135 89 F CA -1.078 56.719 58.000 -0.339 0.000 0.915 89 F CB 1.683 40.571 39.000 -0.185 0.000 1.176 89 F HN 0.379 nan 8.300 nan 0.000 0.440 90 A N 5.131 127.870 122.820 -0.134 0.000 2.271 90 A HA 0.874 5.194 4.320 0.000 0.000 0.317 90 A C -1.100 176.336 177.584 -0.247 0.000 1.245 90 A CA -0.539 51.213 52.037 -0.474 0.000 0.857 90 A CB 0.549 18.806 19.000 -1.239 0.000 1.175 90 A HN 0.798 nan 8.150 nan 0.000 0.512 91 L N 2.838 124.035 121.223 -0.043 0.000 2.346 91 L HA 0.723 5.064 4.340 0.000 0.000 0.276 91 L C -0.890 176.134 176.870 0.257 0.000 1.006 91 L CA -0.952 53.961 54.840 0.122 0.000 0.817 91 L CB 2.076 44.190 42.059 0.092 0.000 1.272 91 L HN 0.406 nan 8.230 nan 0.000 0.421 92 V N 1.147 121.211 119.914 0.249 0.000 2.638 92 V HA 0.773 4.893 4.120 0.000 0.000 0.306 92 V C 0.198 176.418 176.094 0.209 0.000 1.052 92 V CA -0.489 61.968 62.300 0.262 0.000 0.885 92 V CB 1.880 33.879 31.823 0.293 0.000 0.999 92 V HN 0.883 nan 8.190 nan 0.000 0.424 93 G N 2.057 110.977 108.800 0.201 0.000 2.511 93 G HA2 0.842 4.802 3.960 0.000 0.000 0.318 93 G HA3 0.842 4.802 3.960 0.000 0.000 0.318 93 G C -0.670 174.381 174.900 0.251 0.000 1.210 93 G CA -0.313 44.918 45.100 0.218 0.000 0.969 93 G HN 1.100 nan 8.290 nan 0.000 0.484 94 S N -0.831 114.988 115.700 0.199 0.000 2.537 94 S HA 0.646 5.116 4.470 0.000 0.000 0.270 94 S C -1.551 172.959 174.600 -0.150 0.000 1.142 94 S CA -0.867 57.386 58.200 0.088 0.000 0.870 94 S CB 2.506 65.751 63.200 0.075 0.000 1.112 94 S HN 0.688 nan 8.310 nan 0.000 0.466 95 E N 0.846 120.827 120.200 -0.366 0.000 2.218 95 E HA 0.471 4.822 4.350 0.000 0.000 0.263 95 E C -0.587 175.865 176.600 -0.247 0.000 0.879 95 E CA -0.557 55.524 56.400 -0.532 0.000 0.762 95 E CB 1.456 30.422 29.700 -1.222 0.000 1.166 95 E HN 0.706 nan 8.360 nan 0.000 0.415 96 D N 2.441 122.746 120.400 -0.158 0.000 2.369 96 D HA 0.242 4.883 4.640 0.000 0.000 0.211 96 D C 0.713 176.971 176.300 -0.071 0.000 1.077 96 D CA 0.271 54.220 54.000 -0.084 0.000 0.842 96 D CB 0.568 41.340 40.800 -0.047 0.000 0.947 96 D HN 0.402 nan 8.370 nan 0.000 0.509 97 G N -0.445 108.300 108.800 -0.093 0.000 3.100 97 G HA2 0.367 4.327 3.960 0.000 0.000 0.174 97 G HA3 0.367 4.327 3.960 0.000 0.000 0.174 97 G C 0.376 175.241 174.900 -0.058 0.000 1.136 97 G CA 0.096 45.160 45.100 -0.059 0.000 0.881 97 G HN 0.138 nan 8.290 nan 0.000 0.616 98 T N -1.849 112.683 114.554 -0.037 0.000 3.004 98 T HA 0.140 4.490 4.350 0.000 0.000 0.266 98 T C 1.183 175.881 174.700 -0.004 0.000 0.986 98 T CA 1.197 63.288 62.100 -0.015 0.000 0.902 98 T CB 0.432 69.297 68.868 -0.004 0.000 1.118 98 T HN 0.400 nan 8.240 nan 0.000 0.522 99 D N 1.689 122.081 120.400 -0.013 0.000 2.347 99 D HA -0.033 4.608 4.640 0.000 0.000 0.215 99 D C 0.369 176.688 176.300 0.032 0.000 0.976 99 D CA 0.079 54.083 54.000 0.007 0.000 0.884 99 D CB -0.751 40.051 40.800 0.003 0.000 0.915 99 D HN 0.243 nan 8.370 nan 0.000 0.526 100 N N 1.288 120.000 118.700 0.019 0.000 2.735 100 N HA -0.162 4.578 4.740 0.000 0.000 0.248 100 N C 0.035 175.676 175.510 0.218 0.000 1.083 100 N CA 1.189 54.327 53.050 0.148 0.000 0.703 100 N CB -1.588 37.041 38.487 0.237 0.000 1.005 100 N HN 0.625 nan 8.380 nan 0.000 0.550 101 D N -1.349 119.105 120.400 0.089 0.000 2.323 101 D HA -0.114 4.526 4.640 0.000 0.000 0.209 101 D C 0.639 177.050 176.300 0.185 0.000 0.973 101 D CA 0.270 54.338 54.000 0.113 0.000 0.874 101 D CB -0.397 40.432 40.800 0.048 0.000 0.930 101 D HN 0.486 nan 8.370 nan 0.000 0.521 102 Y N 0.465 120.778 120.300 0.021 0.000 3.721 102 Y HA -0.280 4.269 4.550 -0.002 0.000 0.218 102 Y C 0.620 176.541 175.900 0.034 0.000 1.188 102 Y CA 0.811 58.929 58.100 0.029 0.000 1.607 102 Y CB -2.534 35.942 38.460 0.027 0.000 1.496 102 Y HN 0.377 nan 8.280 nan 0.000 0.626 103 N N -2.102 116.643 118.700 0.076 0.000 2.200 103 N HA 0.066 4.807 4.740 0.000 0.000 0.224 103 N C 0.634 176.179 175.510 0.057 0.000 1.179 103 N CA 0.471 53.563 53.050 0.071 0.000 0.877 103 N CB 0.230 38.745 38.487 0.048 0.000 1.072 103 N HN 0.215 nan 8.380 nan 0.000 0.519 104 D N 1.019 121.434 120.400 0.025 0.000 2.144 104 D HA 0.034 4.675 4.640 0.000 0.000 0.200 104 D C 0.187 176.522 176.300 0.059 0.000 0.978 104 D CA 1.061 55.073 54.000 0.021 0.000 0.833 104 D CB 0.195 40.981 40.800 -0.023 0.000 0.961 104 D HN 0.480 nan 8.370 nan 0.000 0.470 105 A N 0.474 123.342 122.820 0.080 0.000 2.356 105 A HA 0.552 4.872 4.320 0.000 0.000 0.310 105 A C -0.766 176.917 177.584 0.166 0.000 1.075 105 A CA -0.541 51.573 52.037 0.129 0.000 0.746 105 A CB 1.957 21.030 19.000 0.122 0.000 1.221 105 A HN -0.083 nan 8.150 nan 0.000 0.443 106 V N 2.785 122.838 119.914 0.231 0.000 2.459 106 V HA 0.562 4.682 4.120 0.000 0.000 0.295 106 V C -0.439 175.873 176.094 0.363 0.000 1.029 106 V CA -0.452 62.007 62.300 0.265 0.000 0.874 106 V CB 1.610 33.562 31.823 0.215 0.000 0.985 106 V HN 0.678 nan 8.190 nan 0.000 0.438 107 V N 5.284 125.382 119.914 0.307 0.000 2.588 107 V HA 0.568 4.688 4.120 0.000 0.000 0.304 107 V C -0.464 175.808 176.094 0.298 0.000 1.042 107 V CA -0.629 61.856 62.300 0.308 0.000 0.877 107 V CB 2.104 34.089 31.823 0.270 0.000 0.996 107 V HN 0.579 nan 8.190 nan 0.000 0.425 108 V N 6.019 126.126 119.914 0.322 0.000 2.487 108 V HA 0.545 4.665 4.120 0.000 0.000 0.298 108 V C -0.344 175.903 176.094 0.256 0.000 1.028 108 V CA -0.408 62.063 62.300 0.286 0.000 0.860 108 V CB 1.905 33.944 31.823 0.360 0.000 0.991 108 V HN 0.700 nan 8.190 nan 0.000 0.427 109 I N 6.196 126.884 120.570 0.197 0.000 2.404 109 I HA 0.510 4.680 4.170 0.000 0.000 0.293 109 I C -0.416 175.825 176.117 0.207 0.000 0.992 109 I CA -0.339 61.104 61.300 0.238 0.000 1.149 109 I CB 1.702 39.779 38.000 0.129 0.000 1.315 109 I HN 0.780 nan 8.210 nan 0.000 0.446 110 N N 6.477 125.321 118.700 0.239 0.000 2.225 110 N HA 0.547 5.287 4.740 0.000 0.000 0.298 110 N C -1.696 173.945 175.510 0.219 0.000 1.076 110 N CA -0.677 52.359 53.050 -0.023 0.000 0.792 110 N CB 2.467 40.843 38.487 -0.185 0.000 1.498 110 N HN 0.738 nan 8.380 nan 0.000 0.474 111 W N -0.320 120.868 121.300 -0.186 0.000 3.059 111 W HA 0.638 5.298 4.660 0.000 0.000 0.329 111 W C -3.123 173.310 176.519 -0.144 0.000 1.246 111 W CA -1.526 55.763 57.345 -0.092 0.000 1.190 111 W CB 0.248 29.702 29.460 -0.011 0.000 1.423 111 W HN 0.297 nan 8.180 nan 0.000 0.571 112 P HA 0.246 nan 4.420 nan 0.000 0.272 112 P C -0.530 176.830 177.300 0.100 0.000 1.240 112 P CA 0.074 63.301 63.100 0.211 0.000 0.791 112 P CB 1.550 33.336 31.700 0.143 0.000 0.978 113 L N -0.355 120.932 121.223 0.108 0.000 2.397 113 L HA 0.728 5.068 4.340 0.000 0.000 0.266 113 L C 1.121 178.015 176.870 0.039 0.000 1.040 113 L CA -0.366 54.509 54.840 0.059 0.000 0.800 113 L CB 0.614 42.709 42.059 0.059 0.000 1.324 113 L HN 0.764 nan 8.230 nan 0.000 0.469 114 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