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 1oux_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 0.000 177.567 177.584 -0.029 0.000 1.274 1 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 1 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 2 T N 2.403 116.935 114.554 -0.038 0.000 2.930 2 T HA 0.479 4.829 4.350 0.001 0.000 0.306 2 T C -0.232 174.422 174.700 -0.076 0.000 1.045 2 T CA 0.262 62.330 62.100 -0.053 0.000 1.134 2 T CB 0.235 69.066 68.868 -0.061 0.000 0.961 2 T HN 0.512 nan 8.240 nan 0.000 0.545 3 Q N 0.399 120.148 119.800 -0.085 0.000 2.456 3 Q HA 0.533 4.874 4.340 0.001 0.000 0.283 3 Q C 0.805 176.708 176.000 -0.162 0.000 1.084 3 Q CA -0.500 55.236 55.803 -0.112 0.000 0.801 3 Q CB 2.091 30.802 28.738 -0.046 0.000 1.434 3 Q HN 0.977 nan 8.270 nan 0.000 0.419 4 G N -0.016 108.618 108.800 -0.277 0.000 2.157 4 G HA2 -0.223 3.737 3.960 0.001 0.000 0.248 4 G HA3 -0.223 3.737 3.960 0.001 0.000 0.248 4 G C -0.245 174.334 174.900 -0.535 0.000 0.979 4 G CA 0.239 45.163 45.100 -0.293 0.000 0.650 4 G HN 0.327 nan 8.290 nan 0.000 0.529 5 V N 0.688 120.158 119.914 -0.740 0.000 2.417 5 V HA 0.826 4.947 4.120 0.001 0.000 0.291 5 V C -0.383 175.232 176.094 -0.798 0.000 1.024 5 V CA -0.674 61.291 62.300 -0.558 0.000 0.861 5 V CB 1.274 32.933 31.823 -0.273 0.000 0.985 5 V HN 0.237 nan 8.190 nan 0.000 0.436 6 F N 1.124 121.055 119.950 -0.031 0.000 2.565 6 F HA 0.568 5.096 4.527 0.001 0.000 0.313 6 F C 0.382 176.117 175.800 -0.108 0.000 1.091 6 F CA -0.728 57.252 58.000 -0.034 0.000 0.915 6 F CB 2.279 41.273 39.000 -0.011 0.000 1.208 6 F HN 0.247 nan 8.300 nan 0.000 0.453 7 T N 4.495 119.111 114.554 0.104 0.000 2.801 7 T HA 0.586 4.937 4.350 0.001 0.000 0.306 7 T C -0.330 174.301 174.700 -0.116 0.000 1.020 7 T CA -0.369 61.716 62.100 -0.025 0.000 0.948 7 T CB 0.235 69.104 68.868 0.001 0.000 0.962 7 T HN 0.137 nan 8.240 nan 0.000 0.465 8 L N 4.743 125.758 121.223 -0.347 0.000 2.400 8 L HA 0.557 4.897 4.340 0.001 0.000 0.264 8 L C -2.062 174.586 176.870 -0.370 0.000 1.061 8 L CA -2.454 51.989 54.840 -0.663 0.000 0.799 8 L CB -0.111 41.237 42.059 -1.184 0.000 1.240 8 L HN 0.328 nan 8.230 nan 0.000 0.461 9 P HA 0.161 nan 4.420 nan 0.000 0.269 9 P C -1.012 176.199 177.300 -0.148 0.000 1.209 9 P CA -0.315 62.699 63.100 -0.143 0.000 0.776 9 P CB 0.469 32.130 31.700 -0.065 0.000 0.876 10 A N 2.854 125.625 122.820 -0.080 0.000 2.466 10 A HA 0.065 4.386 4.320 0.001 0.000 0.238 10 A C 0.631 178.188 177.584 -0.045 0.000 1.074 10 A CA -0.152 51.849 52.037 -0.061 0.000 0.774 10 A CB -0.723 18.256 19.000 -0.035 0.000 1.015 10 A HN 0.757 nan 8.150 nan 0.000 0.498 11 N N 0.155 118.837 118.700 -0.029 0.000 2.699 11 N HA -0.140 4.601 4.740 0.001 0.000 0.256 11 N C -0.550 174.959 175.510 -0.003 0.000 0.993 11 N CA 1.634 54.679 53.050 -0.009 0.000 0.759 11 N CB -1.283 37.201 38.487 -0.006 0.000 0.906 11 N HN 0.686 nan 8.380 nan 0.000 0.541 12 T N 0.026 114.577 114.554 -0.004 0.000 2.841 12 T HA 0.316 4.667 4.350 0.001 0.000 0.283 12 T C 0.477 175.234 174.700 0.096 0.000 1.000 12 T CA -0.612 61.496 62.100 0.014 0.000 0.977 12 T CB 1.902 70.734 68.868 -0.060 0.000 0.979 12 T HN 0.064 nan 8.240 nan 0.000 0.446 13 R N 1.937 122.484 120.500 0.079 0.000 2.543 13 R HA 0.640 4.981 4.340 0.001 0.000 0.277 13 R C -0.383 176.020 176.300 0.173 0.000 1.074 13 R CA -0.595 55.536 56.100 0.053 0.000 1.076 13 R CB -0.670 29.633 30.300 0.005 0.000 0.993 13 R HN 0.676 nan 8.270 nan 0.000 0.459 14 F N -2.097 117.864 119.950 0.019 0.000 2.645 14 F HA 0.825 5.352 4.527 0.001 0.000 0.310 14 F C 0.182 176.026 175.800 0.074 0.000 1.102 14 F CA -1.349 56.700 58.000 0.082 0.000 0.952 14 F CB 1.197 40.234 39.000 0.062 0.000 1.326 14 F HN 0.732 nan 8.300 nan 0.000 0.456 15 G N 0.420 109.329 108.800 0.181 0.000 2.412 15 G HA2 0.590 4.551 3.960 0.001 0.000 0.318 15 G HA3 0.590 4.551 3.960 0.001 0.000 0.318 15 G C -1.867 173.173 174.900 0.234 0.000 1.146 15 G CA -1.073 44.068 45.100 0.068 0.000 0.882 15 G HN 1.199 nan 8.290 nan 0.000 0.501 16 V N 0.835 120.849 119.914 0.165 0.000 2.668 16 V HA 0.778 4.898 4.120 0.001 0.000 0.304 16 V C -0.693 175.502 176.094 0.169 0.000 1.071 16 V CA -0.359 62.109 62.300 0.280 0.000 0.894 16 V CB 2.031 34.096 31.823 0.403 0.000 1.008 16 V HN 0.881 nan 8.190 nan 0.000 0.425 17 T N 5.792 120.397 114.554 0.084 0.000 2.893 17 T HA 0.860 5.211 4.350 0.001 0.000 0.293 17 T C -0.544 174.014 174.700 -0.236 0.000 1.027 17 T CA -0.069 61.911 62.100 -0.200 0.000 0.988 17 T CB 1.709 70.422 68.868 -0.257 0.000 1.043 17 T HN 1.214 nan 8.240 nan 0.000 0.461 18 A N 2.457 124.994 122.820 -0.473 0.000 2.365 18 A HA 0.920 5.241 4.320 0.001 0.000 0.318 18 A C -1.433 175.859 177.584 -0.487 0.000 1.091 18 A CA -0.681 51.204 52.037 -0.253 0.000 0.763 18 A CB 0.759 19.776 19.000 0.027 0.000 1.248 18 A HN 0.654 nan 8.150 nan 0.000 0.442 19 F N 0.503 120.465 119.950 0.019 0.000 2.561 19 F HA 0.772 5.300 4.527 0.001 0.000 0.321 19 F C 0.549 176.365 175.800 0.027 0.000 1.065 19 F CA -0.618 57.388 58.000 0.009 0.000 0.934 19 F CB 2.335 41.344 39.000 0.015 0.000 1.215 19 F HN 0.717 nan 8.300 nan 0.000 0.471 20 A N 1.364 124.305 122.820 0.201 0.000 2.365 20 A HA 0.742 5.063 4.320 0.001 0.000 0.318 20 A C -0.825 176.820 177.584 0.101 0.000 1.091 20 A CA -0.661 51.452 52.037 0.126 0.000 0.763 20 A CB 0.882 19.930 19.000 0.080 0.000 1.248 20 A HN 0.787 nan 8.150 nan 0.000 0.442 21 N N 1.082 119.827 118.700 0.075 0.000 2.673 21 N HA 0.288 5.029 4.740 0.001 0.000 0.265 21 N C -1.265 174.263 175.510 0.031 0.000 1.709 21 N CA 0.043 53.121 53.050 0.048 0.000 0.792 21 N CB 1.384 39.895 38.487 0.041 0.000 1.286 21 N HN 0.592 nan 8.380 nan 0.000 0.506 22 S N -1.128 114.589 115.700 0.028 0.000 2.547 22 S HA 0.336 4.807 4.470 0.001 0.000 0.270 22 S C 0.649 175.258 174.600 0.015 0.000 1.150 22 S CA -0.306 57.904 58.200 0.016 0.000 0.850 22 S CB 1.268 64.477 63.200 0.014 0.000 1.118 22 S HN 0.092 nan 8.310 nan 0.000 0.461 23 S N 1.661 117.366 115.700 0.009 0.000 2.402 23 S HA 0.155 4.625 4.470 0.001 0.000 0.229 23 S C 1.125 175.731 174.600 0.011 0.000 1.021 23 S CA 0.919 59.124 58.200 0.009 0.000 0.974 23 S CB -0.547 62.656 63.200 0.004 0.000 0.800 23 S HN 0.926 nan 8.310 nan 0.000 0.484 24 G N 1.051 109.857 108.800 0.010 0.000 2.507 24 G HA2 0.423 4.384 3.960 0.001 0.000 0.271 24 G HA3 0.423 4.384 3.960 0.001 0.000 0.271 24 G C -0.504 174.408 174.900 0.020 0.000 1.189 24 G CA -0.457 44.651 45.100 0.012 0.000 0.859 24 G HN 0.152 nan 8.290 nan 0.000 0.542 25 T N 2.323 116.889 114.554 0.021 0.000 2.834 25 T HA 0.197 4.548 4.350 0.001 0.000 0.298 25 T C 0.115 174.836 174.700 0.035 0.000 0.966 25 T CA 0.025 62.141 62.100 0.028 0.000 1.141 25 T CB 0.835 69.718 68.868 0.026 0.000 0.905 25 T HN 0.349 nan 8.240 nan 0.000 0.535 26 Q N 2.532 122.359 119.800 0.046 0.000 2.256 26 Q HA 0.347 4.688 4.340 0.001 0.000 0.254 26 Q C -0.314 175.728 176.000 0.070 0.000 0.916 26 Q CA -0.168 55.670 55.803 0.059 0.000 0.932 26 Q CB 1.521 30.303 28.738 0.074 0.000 1.207 26 Q HN 0.528 nan 8.270 nan 0.000 0.426 27 T N 2.121 116.714 114.554 0.065 0.000 2.842 27 T HA 0.383 4.733 4.350 0.001 0.000 0.308 27 T C -0.228 174.515 174.700 0.070 0.000 1.041 27 T CA -0.395 61.743 62.100 0.064 0.000 0.964 27 T CB 0.815 69.707 68.868 0.040 0.000 0.972 27 T HN 0.200 nan 8.240 nan 0.000 0.460 28 V N 3.638 123.611 119.914 0.099 0.000 2.370 28 V HA 0.414 4.534 4.120 0.001 0.000 0.279 28 V C 0.409 176.502 176.094 -0.001 0.000 1.029 28 V CA -0.853 61.505 62.300 0.097 0.000 0.870 28 V CB 1.371 33.319 31.823 0.210 0.000 0.984 28 V HN 0.780 nan 8.190 nan 0.000 0.451 29 N N 3.803 122.499 118.700 -0.008 0.000 2.408 29 N HA 0.541 5.282 4.740 0.001 0.000 0.280 29 N C -0.850 174.635 175.510 -0.041 0.000 1.002 29 N CA -0.398 52.618 53.050 -0.058 0.000 0.907 29 N CB 1.934 40.404 38.487 -0.029 0.000 1.161 29 N HN 0.468 nan 8.380 nan 0.000 0.488 30 V N 4.976 124.836 119.914 -0.091 0.000 2.334 30 V HA 0.439 4.560 4.120 0.001 0.000 0.281 30 V C 0.180 176.274 176.094 -0.000 0.000 1.016 30 V CA -0.606 61.685 62.300 -0.015 0.000 0.832 30 V CB 0.826 32.637 31.823 -0.020 0.000 0.999 30 V HN 0.661 nan 8.190 nan 0.000 0.439 31 L N 5.386 126.624 121.223 0.024 0.000 2.307 31 L HA 0.659 5.000 4.340 0.001 0.000 0.282 31 L C -0.538 176.353 176.870 0.034 0.000 1.051 31 L CA -0.692 54.157 54.840 0.016 0.000 0.804 31 L CB 1.841 43.901 42.059 0.002 0.000 1.197 31 L HN 0.329 nan 8.230 nan 0.000 0.431 32 V N 1.901 121.834 119.914 0.030 0.000 2.409 32 V HA 0.354 4.474 4.120 0.001 0.000 0.290 32 V C 0.510 176.610 176.094 0.010 0.000 1.017 32 V CA -0.033 62.289 62.300 0.036 0.000 0.841 32 V CB 1.189 33.057 31.823 0.075 0.000 1.003 32 V HN 0.972 nan 8.190 nan 0.000 0.426 33 N N 4.114 122.811 118.700 -0.005 0.000 2.756 33 N HA -0.239 4.502 4.740 0.001 0.000 0.248 33 N C 0.620 176.124 175.510 -0.010 0.000 1.062 33 N CA 0.864 53.907 53.050 -0.011 0.000 0.696 33 N CB -2.107 36.375 38.487 -0.008 0.000 0.946 33 N HN 0.995 nan 8.380 nan 0.000 0.548 34 N N -4.118 114.575 118.700 -0.012 0.000 2.778 34 N HA -0.170 4.571 4.740 0.001 0.000 0.249 34 N C 0.068 175.572 175.510 -0.010 0.000 1.069 34 N CA 2.134 55.177 53.050 -0.012 0.000 0.831 34 N CB -1.653 36.826 38.487 -0.013 0.000 1.142 34 N HN 2.032 nan 8.380 nan 0.000 0.573 35 E N -0.049 120.147 120.200 -0.008 0.000 2.222 35 E HA 0.528 4.878 4.350 0.001 0.000 0.267 35 E C -0.280 176.313 176.600 -0.012 0.000 0.884 35 E CA -0.483 55.911 56.400 -0.010 0.000 0.764 35 E CB 0.899 30.593 29.700 -0.009 0.000 1.169 35 E HN 0.119 nan 8.360 nan 0.000 0.413 36 T N 1.813 116.355 114.554 -0.020 0.000 2.761 36 T HA 0.403 4.754 4.350 0.001 0.000 0.287 36 T C 1.165 175.841 174.700 -0.039 0.000 0.931 36 T CA 0.627 62.708 62.100 -0.033 0.000 1.164 36 T CB 0.548 69.392 68.868 -0.040 0.000 0.876 36 T HN 0.800 nan 8.240 nan 0.000 0.534 37 A N 3.076 125.871 122.820 -0.042 0.000 2.140 37 A HA 0.718 5.039 4.320 0.001 0.000 0.209 37 A C 1.029 178.555 177.584 -0.097 0.000 1.181 37 A CA 0.380 52.389 52.037 -0.046 0.000 0.824 37 A CB 0.392 19.387 19.000 -0.009 0.000 0.879 37 A HN 0.942 nan 8.150 nan 0.000 0.480 38 A N -1.622 121.102 122.820 -0.160 0.000 2.594 38 A HA 0.634 4.954 4.320 0.001 0.000 0.296 38 A C -0.798 176.532 177.584 -0.423 0.000 1.061 38 A CA -0.243 51.611 52.037 -0.306 0.000 0.689 38 A CB 0.734 19.485 19.000 -0.415 0.000 1.280 38 A HN 0.113 nan 8.150 nan 0.000 0.406 39 T N 1.575 115.854 114.554 -0.458 0.000 2.921 39 T HA 0.677 5.028 4.350 0.001 0.000 0.297 39 T C -1.487 173.027 174.700 -0.310 0.000 1.013 39 T CA -0.057 61.832 62.100 -0.351 0.000 0.990 39 T CB 0.503 69.292 68.868 -0.133 0.000 1.023 39 T HN 0.377 nan 8.240 nan 0.000 0.447 40 F N 1.625 121.581 119.950 0.009 0.000 2.507 40 F HA 0.722 5.249 4.527 0.001 0.000 0.325 40 F C 0.521 176.324 175.800 0.005 0.000 1.116 40 F CA -1.162 56.837 58.000 -0.001 0.000 0.930 40 F CB 2.089 41.084 39.000 -0.009 0.000 1.146 40 F HN 0.438 nan 8.300 nan 0.000 0.447 41 S N 1.798 117.615 115.700 0.195 0.000 2.594 41 S HA 0.913 5.384 4.470 0.001 0.000 0.296 41 S C -0.534 174.113 174.600 0.077 0.000 1.124 41 S CA -0.124 58.142 58.200 0.109 0.000 1.011 41 S CB 1.178 64.421 63.200 0.072 0.000 1.016 41 S HN 1.172 nan 8.310 nan 0.000 0.485 42 G N 2.427 111.263 108.800 0.061 0.000 2.466 42 G HA2 0.482 4.443 3.960 0.001 0.000 0.291 42 G HA3 0.482 4.443 3.960 0.001 0.000 0.291 42 G C -2.319 172.603 174.900 0.037 0.000 1.460 42 G CA -0.438 44.685 45.100 0.039 0.000 0.791 42 G HN 0.641 nan 8.290 nan 0.000 0.505 43 Q N -0.073 119.744 119.800 0.028 0.000 2.347 43 Q HA 0.746 5.086 4.340 0.001 0.000 0.271 43 Q C -1.348 174.668 176.000 0.027 0.000 1.064 43 Q CA -0.695 55.125 55.803 0.028 0.000 0.800 43 Q CB 2.048 30.800 28.738 0.023 0.000 1.304 43 Q HN 1.048 nan 8.270 nan 0.000 0.438 44 S N 1.119 116.838 115.700 0.032 0.000 2.558 44 S HA 0.423 4.894 4.470 0.001 0.000 0.277 44 S C -0.454 174.168 174.600 0.035 0.000 1.143 44 S CA 0.172 58.392 58.200 0.034 0.000 0.865 44 S CB 1.014 64.239 63.200 0.042 0.000 1.102 44 S HN 0.678 nan 8.310 nan 0.000 0.454 45 T N 0.383 114.955 114.554 0.029 0.000 3.132 45 T HA 0.350 4.701 4.350 0.001 0.000 0.274 45 T C 0.208 174.923 174.700 0.025 0.000 1.011 45 T CA -0.183 61.932 62.100 0.025 0.000 0.899 45 T CB -0.389 68.489 68.868 0.016 0.000 1.089 45 T HN 0.398 nan 8.240 nan 0.000 0.543 46 N N 1.691 120.411 118.700 0.033 0.000 2.571 46 N HA 0.212 4.953 4.740 0.001 0.000 0.298 46 N C 0.005 175.545 175.510 0.049 0.000 1.671 46 N CA -0.273 52.796 53.050 0.031 0.000 0.900 46 N CB -0.434 38.068 38.487 0.025 0.000 1.365 46 N HN 0.213 nan 8.380 nan 0.000 0.493 47 N N -0.450 118.291 118.700 0.068 0.000 2.708 47 N HA -0.225 4.516 4.740 0.001 0.000 0.249 47 N C -0.709 174.925 175.510 0.207 0.000 1.097 47 N CA 0.835 53.957 53.050 0.119 0.000 0.710 47 N CB -1.067 37.439 38.487 0.033 0.000 1.032 47 N HN 0.504 nan 8.380 nan 0.000 0.551 48 A N -0.712 122.191 122.820 0.137 0.000 2.407 48 A HA 0.454 4.774 4.320 0.001 0.000 0.248 48 A C 0.527 178.152 177.584 0.069 0.000 1.082 48 A CA -0.210 51.887 52.037 0.100 0.000 0.785 48 A CB 0.746 19.772 19.000 0.043 0.000 1.020 48 A HN 0.238 nan 8.150 nan 0.000 0.489 49 V N 3.784 123.679 119.914 -0.032 0.000 2.387 49 V HA 0.043 4.164 4.120 0.001 0.000 0.260 49 V C 1.265 177.226 176.094 -0.223 0.000 1.054 49 V CA 0.631 62.778 62.300 -0.255 0.000 0.967 49 V CB 0.075 31.720 31.823 -0.297 0.000 1.036 49 V HN 0.761 nan 8.190 nan 0.000 0.481 50 I N 2.052 122.480 120.570 -0.236 0.000 3.684 50 I HA 0.587 4.758 4.170 0.001 0.000 0.304 50 I C 0.790 176.714 176.117 -0.321 0.000 1.278 50 I CA 0.300 61.498 61.300 -0.170 0.000 1.272 50 I CB 0.051 38.019 38.000 -0.054 0.000 1.029 50 I HN 0.606 nan 8.210 nan 0.000 0.458 51 G N 0.128 108.546 108.800 -0.637 0.000 2.443 51 G HA2 0.406 4.366 3.960 0.001 0.000 0.303 51 G HA3 0.406 4.366 3.960 0.001 0.000 0.303 51 G C -1.317 172.798 174.900 -1.308 0.000 1.613 51 G CA -0.287 44.078 45.100 -1.225 0.000 0.879 51 G HN 0.035 nan 8.290 nan 0.000 0.632 52 T N 0.062 114.112 114.554 -0.841 0.000 3.105 52 T HA 0.726 5.077 4.350 0.001 0.000 0.321 52 T C -0.946 173.678 174.700 -0.126 0.000 1.135 52 T CA -0.333 61.517 62.100 -0.416 0.000 1.053 52 T CB 1.787 70.485 68.868 -0.283 0.000 1.133 52 T HN 0.937 nan 8.240 nan 0.000 0.463 53 Q N 2.508 122.333 119.800 0.042 0.000 2.630 53 Q HA 0.689 5.029 4.340 0.001 0.000 0.295 53 Q C -1.950 174.033 176.000 -0.027 0.000 0.944 53 Q CA -0.816 55.028 55.803 0.068 0.000 0.766 53 Q CB 2.170 31.051 28.738 0.239 0.000 1.471 53 Q HN 0.534 nan 8.270 nan 0.000 0.416 54 V N 2.783 122.644 119.914 -0.089 0.000 2.435 54 V HA 0.563 4.684 4.120 0.001 0.000 0.290 54 V C -0.330 175.588 176.094 -0.292 0.000 1.030 54 V CA -0.419 61.763 62.300 -0.196 0.000 0.881 54 V CB 1.282 33.029 31.823 -0.126 0.000 0.983 54 V HN 0.624 nan 8.190 nan 0.000 0.445 55 L N 3.345 124.205 121.223 -0.605 0.000 2.257 55 L HA 0.669 5.010 4.340 0.001 0.000 0.257 55 L C -0.386 176.160 176.870 -0.541 0.000 1.033 55 L CA -0.774 53.712 54.840 -0.589 0.000 0.835 55 L CB 2.217 43.868 42.059 -0.681 0.000 1.398 55 L HN 0.532 nan 8.230 nan 0.000 0.429 56 N N -0.527 118.072 118.700 -0.168 0.000 2.354 56 N HA 0.131 4.871 4.740 0.001 0.000 0.287 56 N C 0.554 176.192 175.510 0.213 0.000 1.016 56 N CA -0.060 53.008 53.050 0.029 0.000 0.871 56 N CB 2.061 40.546 38.487 -0.003 0.000 1.299 56 N HN 0.689 nan 8.380 nan 0.000 0.482 57 S N 2.095 117.972 115.700 0.296 0.000 2.419 57 S HA 0.012 4.483 4.470 0.001 0.000 0.235 57 S C 1.222 175.844 174.600 0.036 0.000 1.019 57 S CA 0.871 59.147 58.200 0.125 0.000 0.982 57 S CB -0.717 62.419 63.200 -0.107 0.000 0.789 57 S HN 1.062 nan 8.310 nan 0.000 0.490 58 G N 0.519 109.336 108.800 0.030 0.000 2.698 58 G HA2 -0.254 3.706 3.960 0.001 0.000 0.233 58 G HA3 -0.254 3.706 3.960 0.001 0.000 0.233 58 G C 0.653 175.545 174.900 -0.013 0.000 1.352 58 G CA -0.017 45.087 45.100 0.007 0.000 0.879 58 G HN 0.493 nan 8.290 nan 0.000 0.567 59 S N 0.009 115.702 115.700 -0.013 0.000 2.351 59 S HA -0.177 4.293 4.470 0.001 0.000 0.220 59 S C 2.915 177.500 174.600 -0.026 0.000 1.035 59 S CA 3.199 61.389 58.200 -0.017 0.000 1.031 59 S CB -0.678 62.515 63.200 -0.013 0.000 0.928 59 S HN 1.919 nan 8.310 nan 0.000 0.433 60 S N 0.707 116.391 115.700 -0.027 0.000 2.423 60 S HA 0.118 4.588 4.470 0.001 0.000 0.231 60 S C 1.778 176.346 174.600 -0.054 0.000 1.014 60 S CA 1.214 59.393 58.200 -0.034 0.000 0.965 60 S CB -0.872 62.310 63.200 -0.030 0.000 0.785 60 S HN 1.019 nan 8.310 nan 0.000 0.495 61 G N 1.286 110.044 108.800 -0.070 0.000 2.168 61 G HA2 -0.343 3.618 3.960 0.001 0.000 0.263 61 G HA3 -0.343 3.618 3.960 0.001 0.000 0.263 61 G C -0.021 174.791 174.900 -0.147 0.000 0.977 61 G CA 0.560 45.585 45.100 -0.126 0.000 0.659 61 G HN 0.812 nan 8.290 nan 0.000 0.533 62 K N 0.488 120.833 120.400 -0.093 0.000 2.312 62 K HA 0.534 4.854 4.320 0.001 0.000 0.287 62 K C -0.328 176.225 176.600 -0.079 0.000 1.062 62 K CA -0.461 55.779 56.287 -0.080 0.000 0.934 62 K CB 0.812 33.281 32.500 -0.051 0.000 1.027 62 K HN 0.047 nan 8.250 nan 0.000 0.478 63 V N 4.819 124.681 119.914 -0.086 0.000 2.588 63 V HA 0.292 4.413 4.120 0.001 0.000 0.304 63 V C -0.764 175.340 176.094 0.015 0.000 1.042 63 V CA -0.805 61.463 62.300 -0.053 0.000 0.877 63 V CB 1.540 33.243 31.823 -0.200 0.000 0.996 63 V HN 0.841 nan 8.190 nan 0.000 0.425 64 Q N 3.324 123.139 119.800 0.024 0.000 2.323 64 Q HA 0.720 5.061 4.340 0.001 0.000 0.271 64 Q C -1.996 174.038 176.000 0.055 0.000 1.048 64 Q CA -0.494 55.312 55.803 0.006 0.000 0.792 64 Q CB 2.500 31.218 28.738 -0.033 0.000 1.280 64 Q HN 0.560 nan 8.270 nan 0.000 0.441 65 V N 3.840 123.803 119.914 0.080 0.000 2.472 65 V HA 0.430 4.551 4.120 0.001 0.000 0.290 65 V C -0.485 175.651 176.094 0.070 0.000 1.037 65 V CA -0.463 61.905 62.300 0.113 0.000 0.908 65 V CB 1.617 33.563 31.823 0.206 0.000 0.985 65 V HN 0.819 nan 8.190 nan 0.000 0.454 66 Q N 2.810 122.647 119.800 0.062 0.000 2.372 66 Q HA 0.756 5.097 4.340 0.001 0.000 0.273 66 Q C -1.652 174.384 176.000 0.061 0.000 1.078 66 Q CA -0.701 55.131 55.803 0.048 0.000 0.806 66 Q CB 3.085 31.837 28.738 0.024 0.000 1.332 66 Q HN 0.547 nan 8.270 nan 0.000 0.435 67 V N 1.357 121.309 119.914 0.063 0.000 2.709 67 V HA 0.705 4.826 4.120 0.001 0.000 0.308 67 V C -0.677 175.447 176.094 0.049 0.000 1.062 67 V CA -0.574 61.766 62.300 0.068 0.000 0.901 67 V CB 1.937 33.813 31.823 0.089 0.000 1.003 67 V HN 0.926 nan 8.190 nan 0.000 0.425 68 S N 2.664 118.389 115.700 0.043 0.000 2.556 68 S HA 0.829 5.299 4.470 0.001 0.000 0.271 68 S C -1.367 173.250 174.600 0.029 0.000 1.135 68 S CA -0.775 57.444 58.200 0.031 0.000 0.858 68 S CB 2.114 65.328 63.200 0.023 0.000 1.114 68 S HN 0.484 nan 8.310 nan 0.000 0.468 69 V N 2.127 122.054 119.914 0.021 0.000 2.357 69 V HA 0.698 4.819 4.120 0.001 0.000 0.281 69 V C 0.716 176.818 176.094 0.013 0.000 1.015 69 V CA 0.287 62.598 62.300 0.018 0.000 0.827 69 V CB -0.216 31.614 31.823 0.013 0.000 1.018 69 V HN 1.708 nan 8.190 nan 0.000 0.432 70 N N 2.709 121.418 118.700 0.014 0.000 2.780 70 N HA 0.045 4.786 4.740 0.001 0.000 0.247 70 N C 1.690 177.205 175.510 0.010 0.000 1.076 70 N CA 1.414 54.470 53.050 0.011 0.000 0.688 70 N CB -1.495 36.997 38.487 0.008 0.000 0.957 70 N HN 2.369 nan 8.380 nan 0.000 0.551 71 G N -3.079 105.727 108.800 0.011 0.000 2.347 71 G HA2 0.176 4.136 3.960 0.001 0.000 0.247 71 G HA3 0.176 4.136 3.960 0.001 0.000 0.247 71 G C 0.677 175.582 174.900 0.009 0.000 1.037 71 G CA 1.957 47.063 45.100 0.009 0.000 0.622 71 G HN 2.450 nan 8.290 nan 0.000 0.521 72 R N 1.165 121.671 120.500 0.009 0.000 2.296 72 R HA 0.659 5.000 4.340 0.001 0.000 0.323 72 R C -2.175 174.133 176.300 0.013 0.000 1.067 72 R CA -0.649 55.457 56.100 0.009 0.000 0.946 72 R CB -0.487 29.816 30.300 0.006 0.000 0.991 72 R HN 0.386 nan 8.270 nan 0.000 0.448 73 P HA 0.137 nan 4.420 nan 0.000 0.268 73 P C -0.602 176.712 177.300 0.023 0.000 1.204 73 P CA 0.009 63.121 63.100 0.021 0.000 0.768 73 P CB 1.263 32.975 31.700 0.019 0.000 0.842 74 S N 1.468 117.187 115.700 0.032 0.000 2.610 74 S HA 0.184 4.655 4.470 0.001 0.000 0.273 74 S C -0.108 174.528 174.600 0.060 0.000 1.274 74 S CA -0.391 57.828 58.200 0.032 0.000 1.023 74 S CB 0.352 63.572 63.200 0.034 0.000 0.962 74 S HN 0.467 nan 8.310 nan 0.000 0.523 75 D N 1.259 121.703 120.400 0.074 0.000 2.350 75 D HA 0.335 4.976 4.640 0.001 0.000 0.249 75 D C -0.735 175.713 176.300 0.247 0.000 1.119 75 D CA 0.022 54.112 54.000 0.150 0.000 0.886 75 D CB 0.347 41.264 40.800 0.196 0.000 1.195 75 D HN 0.280 nan 8.370 nan 0.000 0.437 76 L N 3.030 124.365 121.223 0.188 0.000 2.322 76 L HA 0.677 5.017 4.340 0.001 0.000 0.269 76 L C -0.444 176.480 176.870 0.089 0.000 1.012 76 L CA -1.349 53.594 54.840 0.172 0.000 0.815 76 L CB 1.752 43.871 42.059 0.100 0.000 1.295 76 L HN 0.286 nan 8.230 nan 0.000 0.438 77 V N -1.013 118.935 119.914 0.056 0.000 2.841 77 V HA 0.967 5.088 4.120 0.001 0.000 0.310 77 V C -0.473 175.647 176.094 0.044 0.000 1.090 77 V CA -0.356 61.913 62.300 -0.051 0.000 0.930 77 V CB 1.640 33.319 31.823 -0.241 0.000 1.014 77 V HN 0.940 nan 8.190 nan 0.000 0.425 78 S N 1.849 117.581 115.700 0.054 0.000 2.611 78 S HA 1.026 5.497 4.470 0.001 0.000 0.268 78 S C -0.615 174.094 174.600 0.181 0.000 1.156 78 S CA -0.262 58.040 58.200 0.170 0.000 0.817 78 S CB 1.438 64.772 63.200 0.224 0.000 1.122 78 S HN 2.742 nan 8.310 nan 0.000 0.466 79 A N 0.393 123.397 122.820 0.307 0.000 2.586 79 A HA 0.764 5.085 4.320 0.001 0.000 0.291 79 A C -1.761 175.990 177.584 0.278 0.000 1.062 79 A CA -0.630 51.559 52.037 0.253 0.000 0.666 79 A CB 1.458 20.527 19.000 0.115 0.000 1.281 79 A HN 0.954 nan 8.150 nan 0.000 0.421 80 Q N 0.643 120.574 119.800 0.217 0.000 2.337 80 Q HA 0.698 5.039 4.340 0.001 0.000 0.266 80 Q C -1.819 174.217 176.000 0.059 0.000 1.023 80 Q CA -0.622 55.248 55.803 0.111 0.000 0.829 80 Q CB 2.040 30.889 28.738 0.185 0.000 1.306 80 Q HN 0.716 nan 8.270 nan 0.000 0.449 81 V N 5.262 125.191 119.914 0.025 0.000 2.588 81 V HA 0.528 4.649 4.120 0.001 0.000 0.304 81 V C -0.544 175.566 176.094 0.027 0.000 1.042 81 V CA -0.643 61.671 62.300 0.023 0.000 0.877 81 V CB 1.877 33.695 31.823 -0.009 0.000 0.996 81 V HN 0.719 nan 8.190 nan 0.000 0.425 82 I N 5.298 125.867 120.570 -0.001 0.000 2.406 82 I HA 0.508 4.679 4.170 0.001 0.000 0.290 82 I C -0.712 175.406 176.117 0.002 0.000 0.999 82 I CA -0.496 60.785 61.300 -0.031 0.000 1.124 82 I CB 1.789 39.758 38.000 -0.051 0.000 1.289 82 I HN 0.316 nan 8.210 nan 0.000 0.441 83 L N 4.673 125.907 121.223 0.018 0.000 2.325 83 L HA 0.348 4.689 4.340 0.001 0.000 0.278 83 L C 1.054 177.924 176.870 -0.000 0.000 1.023 83 L CA -0.563 54.291 54.840 0.023 0.000 0.811 83 L CB 1.645 43.745 42.059 0.069 0.000 1.249 83 L HN 0.730 nan 8.230 nan 0.000 0.431 84 T N 2.112 116.665 114.554 -0.000 0.000 3.799 84 T HA -0.272 4.079 4.350 0.001 0.000 0.358 84 T C 0.952 175.647 174.700 -0.009 0.000 0.759 84 T CA 1.242 63.340 62.100 -0.004 0.000 1.869 84 T CB -1.283 67.584 68.868 -0.002 0.000 1.837 84 T HN 0.899 nan 8.240 nan 0.000 0.762 85 N N -1.321 117.372 118.700 -0.011 0.000 2.678 85 N HA -0.273 4.468 4.740 0.001 0.000 0.249 85 N C 0.443 175.941 175.510 -0.020 0.000 1.119 85 N CA 3.370 56.413 53.050 -0.011 0.000 0.718 85 N CB -1.189 37.298 38.487 0.000 0.000 1.060 85 N HN 1.038 nan 8.380 nan 0.000 0.552 86 E N -1.545 118.629 120.200 -0.043 0.000 2.661 86 E HA 0.310 4.661 4.350 0.001 0.000 0.202 86 E C 0.111 176.631 176.600 -0.134 0.000 0.911 86 E CA 0.411 56.776 56.400 -0.058 0.000 1.581 86 E CB -0.032 29.648 29.700 -0.033 0.000 1.667 86 E HN 0.270 nan 8.360 nan 0.000 0.911 87 L N 2.853 123.985 121.223 -0.152 0.000 2.265 87 L HA 0.593 4.933 4.340 0.001 0.000 0.288 87 L C -1.253 175.366 176.870 -0.419 0.000 1.058 87 L CA -0.652 54.025 54.840 -0.272 0.000 0.809 87 L CB 1.096 43.065 42.059 -0.149 0.000 1.179 87 L HN 0.199 nan 8.230 nan 0.000 0.429 88 N N 4.842 123.055 118.700 -0.811 0.000 2.399 88 N HA 0.619 5.359 4.740 0.001 0.000 0.295 88 N C -1.576 173.266 175.510 -1.114 0.000 1.048 88 N CA -0.052 52.357 53.050 -1.068 0.000 0.886 88 N CB 1.192 38.401 38.487 -2.128 0.000 1.185 88 N HN 0.325 nan 8.380 nan 0.000 0.487 89 F N 0.623 120.244 119.950 -0.547 0.000 2.518 89 F HA 0.646 5.173 4.527 0.001 0.000 0.323 89 F C -0.137 175.461 175.800 -0.336 0.000 1.129 89 F CA -1.079 56.720 58.000 -0.334 0.000 0.920 89 F CB 1.699 40.586 39.000 -0.189 0.000 1.160 89 F HN 0.412 nan 8.300 nan 0.000 0.440 90 A N 5.496 128.200 122.820 -0.193 0.000 2.267 90 A HA 0.824 5.145 4.320 0.001 0.000 0.315 90 A C -1.083 176.302 177.584 -0.330 0.000 1.297 90 A CA -0.509 51.136 52.037 -0.652 0.000 0.865 90 A CB 0.314 18.588 19.000 -1.210 0.000 1.165 90 A HN 0.783 nan 8.150 nan 0.000 0.513 91 L N 2.926 124.099 121.223 -0.083 0.000 2.329 91 L HA 0.723 5.063 4.340 0.001 0.000 0.279 91 L C -0.699 176.333 176.870 0.271 0.000 1.014 91 L CA -0.912 54.000 54.840 0.120 0.000 0.814 91 L CB 1.880 43.993 42.059 0.091 0.000 1.257 91 L HN 0.378 nan 8.230 nan 0.000 0.424 92 V N 1.236 121.306 119.914 0.260 0.000 2.709 92 V HA 0.795 4.916 4.120 0.001 0.000 0.308 92 V C 0.169 176.388 176.094 0.209 0.000 1.062 92 V CA -0.506 61.954 62.300 0.266 0.000 0.901 92 V CB 1.984 33.990 31.823 0.304 0.000 1.003 92 V HN 0.876 nan 8.190 nan 0.000 0.425 93 G N 1.899 110.813 108.800 0.191 0.000 2.481 93 G HA2 0.779 4.740 3.960 0.001 0.000 0.315 93 G HA3 0.779 4.740 3.960 0.001 0.000 0.315 93 G C -0.746 174.318 174.900 0.273 0.000 1.231 93 G CA -0.424 44.804 45.100 0.214 0.000 0.968 93 G HN 0.988 nan 8.290 nan 0.000 0.482 94 S N -0.353 115.504 115.700 0.263 0.000 2.540 94 S HA 0.680 5.151 4.470 0.001 0.000 0.275 94 S C -1.320 173.305 174.600 0.042 0.000 1.123 94 S CA -0.899 57.428 58.200 0.211 0.000 0.907 94 S CB 2.569 65.851 63.200 0.137 0.000 1.081 94 S HN 0.628 nan 8.310 nan 0.000 0.476 95 E N 0.972 121.094 120.200 -0.131 0.000 2.185 95 E HA 0.432 4.783 4.350 0.001 0.000 0.261 95 E C -0.554 175.937 176.600 -0.182 0.000 0.879 95 E CA -0.585 55.572 56.400 -0.404 0.000 0.756 95 E CB 1.300 30.344 29.700 -1.093 0.000 1.152 95 E HN 0.720 nan 8.360 nan 0.000 0.416 96 D N 2.325 122.651 120.400 -0.123 0.000 2.369 96 D HA 0.220 4.861 4.640 0.001 0.000 0.211 96 D C 0.757 177.017 176.300 -0.066 0.000 1.077 96 D CA 0.112 54.074 54.000 -0.063 0.000 0.842 96 D CB 0.568 41.351 40.800 -0.029 0.000 0.947 96 D HN 0.381 nan 8.370 nan 0.000 0.509 97 G N -0.411 108.329 108.800 -0.100 0.000 3.291 97 G HA2 0.407 4.367 3.960 0.001 0.000 0.173 97 G HA3 0.407 4.367 3.960 0.001 0.000 0.173 97 G C 0.492 175.340 174.900 -0.086 0.000 1.099 97 G CA 0.093 45.148 45.100 -0.075 0.000 0.794 97 G HN 0.147 nan 8.290 nan 0.000 0.651 98 T N -2.096 112.418 114.554 -0.066 0.000 2.975 98 T HA 0.109 4.460 4.350 0.001 0.000 0.261 98 T C 1.155 175.828 174.700 -0.046 0.000 0.984 98 T CA 1.123 63.193 62.100 -0.050 0.000 0.911 98 T CB 0.364 69.217 68.868 -0.024 0.000 1.127 98 T HN 0.394 nan 8.240 nan 0.000 0.514 99 D N 1.972 122.339 120.400 -0.055 0.000 2.378 99 D HA -0.069 4.572 4.640 0.001 0.000 0.227 99 D C 0.194 176.474 176.300 -0.033 0.000 1.012 99 D CA -0.014 53.966 54.000 -0.034 0.000 0.905 99 D CB -0.934 39.849 40.800 -0.029 0.000 0.895 99 D HN 0.286 nan 8.370 nan 0.000 0.532 100 N N 1.639 120.281 118.700 -0.096 0.000 2.705 100 N HA -0.172 4.569 4.740 0.001 0.000 0.255 100 N C -0.013 175.527 175.510 0.049 0.000 1.008 100 N CA 1.220 54.215 53.050 -0.092 0.000 0.742 100 N CB -1.230 37.343 38.487 0.143 0.000 0.906 100 N HN 0.634 nan 8.380 nan 0.000 0.541 101 D N -1.545 118.831 120.400 -0.040 0.000 2.354 101 D HA -0.082 4.558 4.640 0.001 0.000 0.209 101 D C 0.571 176.957 176.300 0.144 0.000 1.015 101 D CA -0.050 53.987 54.000 0.062 0.000 0.867 101 D CB -0.336 40.473 40.800 0.016 0.000 0.933 101 D HN 0.444 nan 8.370 nan 0.000 0.520 102 Y N 0.862 121.174 120.300 0.021 0.000 3.721 102 Y HA -0.294 4.257 4.550 0.001 0.000 0.218 102 Y C 0.668 176.589 175.900 0.036 0.000 1.188 102 Y CA 0.899 59.017 58.100 0.030 0.000 1.607 102 Y CB -2.482 35.995 38.460 0.029 0.000 1.496 102 Y HN 0.362 nan 8.280 nan 0.000 0.626 103 N N -2.409 116.343 118.700 0.088 0.000 2.159 103 N HA 0.043 4.784 4.740 0.001 0.000 0.217 103 N C 0.760 176.310 175.510 0.067 0.000 1.223 103 N CA 0.591 53.689 53.050 0.080 0.000 0.896 103 N CB 0.084 38.600 38.487 0.048 0.000 1.064 103 N HN 0.199 nan 8.380 nan 0.000 0.518 104 D N 1.219 121.641 120.400 0.037 0.000 2.172 104 D HA -0.115 4.525 4.640 0.001 0.000 0.196 104 D C 0.088 176.431 176.300 0.072 0.000 0.999 104 D CA 1.648 55.668 54.000 0.033 0.000 0.856 104 D CB 0.048 40.846 40.800 -0.003 0.000 0.934 104 D HN 0.524 nan 8.370 nan 0.000 0.453 105 A N 0.303 123.183 122.820 0.100 0.000 2.442 105 A HA 0.495 4.816 4.320 0.001 0.000 0.284 105 A C -0.945 176.746 177.584 0.178 0.000 1.058 105 A CA -0.583 51.537 52.037 0.138 0.000 0.738 105 A CB 1.781 20.856 19.000 0.124 0.000 1.242 105 A HN -0.079 nan 8.150 nan 0.000 0.421 106 V N 3.007 123.062 119.914 0.235 0.000 2.417 106 V HA 0.554 4.675 4.120 0.001 0.000 0.291 106 V C -0.359 175.955 176.094 0.367 0.000 1.024 106 V CA -0.486 61.977 62.300 0.272 0.000 0.861 106 V CB 1.643 33.597 31.823 0.218 0.000 0.985 106 V HN 0.675 nan 8.190 nan 0.000 0.436 107 V N 5.564 125.661 119.914 0.305 0.000 2.448 107 V HA 0.527 4.648 4.120 0.001 0.000 0.295 107 V C -0.354 175.918 176.094 0.296 0.000 1.025 107 V CA -0.646 61.834 62.300 0.300 0.000 0.859 107 V CB 2.014 34.003 31.823 0.276 0.000 0.988 107 V HN 0.567 nan 8.190 nan 0.000 0.431 108 V N 6.365 126.467 119.914 0.313 0.000 2.378 108 V HA 0.515 4.636 4.120 0.001 0.000 0.288 108 V C -0.234 176.004 176.094 0.239 0.000 1.016 108 V CA -0.322 62.149 62.300 0.285 0.000 0.840 108 V CB 1.688 33.732 31.823 0.369 0.000 0.994 108 V HN 0.689 nan 8.190 nan 0.000 0.431 109 I N 6.525 127.207 120.570 0.187 0.000 2.377 109 I HA 0.528 4.699 4.170 0.001 0.000 0.293 109 I C -0.439 175.777 176.117 0.165 0.000 0.987 109 I CA -0.374 61.063 61.300 0.228 0.000 1.185 109 I CB 1.766 39.862 38.000 0.160 0.000 1.341 109 I HN 0.754 nan 8.210 nan 0.000 0.455 110 N N 6.392 125.213 118.700 0.203 0.000 2.242 110 N HA 0.544 5.285 4.740 0.001 0.000 0.292 110 N C -1.727 173.906 175.510 0.205 0.000 1.125 110 N CA -0.684 52.336 53.050 -0.049 0.000 0.783 110 N CB 2.498 40.816 38.487 -0.281 0.000 1.558 110 N HN 0.740 nan 8.380 nan 0.000 0.472 111 W N -0.317 120.890 121.300 -0.155 0.000 3.153 111 W HA 0.639 5.299 4.660 0.001 0.000 0.316 111 W C -3.208 173.244 176.519 -0.112 0.000 1.255 111 W CA -1.354 55.953 57.345 -0.063 0.000 1.192 111 W CB 0.397 29.870 29.460 0.023 0.000 1.400 111 W HN 0.346 nan 8.180 nan 0.000 0.568 112 P HA 0.369 nan 4.420 nan 0.000 0.276 112 P C -0.673 176.691 177.300 0.107 0.000 1.261 112 P CA -0.076 63.163 63.100 0.232 0.000 0.800 112 P CB 1.923 33.726 31.700 0.171 0.000 1.066 113 L N -0.569 120.718 121.223 0.108 0.000 2.347 113 L HA 0.680 5.021 4.340 0.001 0.000 0.268 113 L C 1.128 178.019 176.870 0.035 0.000 1.019 113 L CA -0.458 54.415 54.840 0.055 0.000 0.806 113 L CB 0.536 42.626 42.059 0.051 0.000 1.339 113 L HN 0.751 nan 8.230 nan 0.000 0.463 114 G N 0.000 108.812 108.800 0.019 0.000 5.446 114 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 114 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 114 G CA 0.000 45.108 45.100 0.014 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925