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_A 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 -0.028 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.021 0.000 0.836 1 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 2 T N 2.730 117.261 114.554 -0.038 0.000 2.946 2 T HA 0.412 4.764 4.350 0.003 0.000 0.311 2 T C -0.125 174.528 174.700 -0.078 0.000 1.063 2 T CA 0.427 62.493 62.100 -0.056 0.000 1.139 2 T CB 0.110 68.938 68.868 -0.067 0.000 0.994 2 T HN 0.524 nan 8.240 nan 0.000 0.547 3 Q N 0.415 120.163 119.800 -0.087 0.000 2.451 3 Q HA 0.529 4.871 4.340 0.003 0.000 0.281 3 Q C 0.884 176.780 176.000 -0.172 0.000 1.099 3 Q CA -0.413 55.323 55.803 -0.110 0.000 0.806 3 Q CB 2.042 30.759 28.738 -0.035 0.000 1.419 3 Q HN 0.979 nan 8.270 nan 0.000 0.427 4 G N 0.005 108.633 108.800 -0.286 0.000 2.148 4 G HA2 -0.228 3.734 3.960 0.003 0.000 0.254 4 G HA3 -0.228 3.734 3.960 0.003 0.000 0.254 4 G C -0.219 174.309 174.900 -0.620 0.000 0.981 4 G CA 0.330 45.232 45.100 -0.330 0.000 0.670 4 G HN 0.316 nan 8.290 nan 0.000 0.528 5 V N 0.488 119.908 119.914 -0.823 0.000 2.459 5 V HA 0.831 4.954 4.120 0.003 0.000 0.295 5 V C -0.378 175.200 176.094 -0.860 0.000 1.029 5 V CA -0.657 61.277 62.300 -0.611 0.000 0.874 5 V CB 1.346 32.995 31.823 -0.291 0.000 0.985 5 V HN 0.245 nan 8.190 nan 0.000 0.438 6 F N 1.037 120.962 119.950 -0.042 0.000 2.569 6 F HA 0.523 5.051 4.527 0.002 0.000 0.312 6 F C 0.359 176.093 175.800 -0.110 0.000 1.109 6 F CA -0.702 57.272 58.000 -0.043 0.000 0.919 6 F CB 2.191 41.173 39.000 -0.031 0.000 1.211 6 F HN 0.251 nan 8.300 nan 0.000 0.446 7 T N 4.525 119.137 114.554 0.097 0.000 2.738 7 T HA 0.545 4.898 4.350 0.003 0.000 0.298 7 T C -0.237 174.408 174.700 -0.092 0.000 0.962 7 T CA -0.346 61.743 62.100 -0.018 0.000 0.972 7 T CB 0.248 69.119 68.868 0.004 0.000 0.928 7 T HN 0.166 nan 8.240 nan 0.000 0.474 8 L N 5.727 126.768 121.223 -0.303 0.000 2.416 8 L HA 0.484 4.827 4.340 0.003 0.000 0.262 8 L C -1.769 174.915 176.870 -0.310 0.000 1.093 8 L CA -2.208 52.283 54.840 -0.582 0.000 0.801 8 L CB 0.013 41.466 42.059 -1.010 0.000 1.191 8 L HN 0.368 nan 8.230 nan 0.000 0.459 9 P HA 0.072 nan 4.420 nan 0.000 0.266 9 P C -0.948 176.270 177.300 -0.137 0.000 1.195 9 P CA -0.369 62.662 63.100 -0.115 0.000 0.768 9 P CB 0.373 32.053 31.700 -0.033 0.000 0.838 10 A N 3.245 126.021 122.820 -0.073 0.000 2.466 10 A HA 0.074 4.397 4.320 0.003 0.000 0.238 10 A C 0.926 178.485 177.584 -0.042 0.000 1.074 10 A CA -0.066 51.936 52.037 -0.058 0.000 0.774 10 A CB -0.734 18.248 19.000 -0.031 0.000 1.015 10 A HN 0.729 nan 8.150 nan 0.000 0.498 11 N N -0.324 118.359 118.700 -0.028 0.000 2.735 11 N HA -0.132 4.610 4.740 0.003 0.000 0.248 11 N C -0.500 175.009 175.510 -0.002 0.000 1.083 11 N CA 1.631 54.676 53.050 -0.008 0.000 0.703 11 N CB -1.569 36.914 38.487 -0.006 0.000 1.005 11 N HN 0.702 nan 8.380 nan 0.000 0.550 12 T N 0.668 115.218 114.554 -0.007 0.000 2.807 12 T HA 0.387 4.739 4.350 0.003 0.000 0.279 12 T C 0.661 175.405 174.700 0.074 0.000 0.993 12 T CA -0.650 61.454 62.100 0.008 0.000 0.970 12 T CB 1.875 70.705 68.868 -0.062 0.000 0.950 12 T HN 0.058 nan 8.240 nan 0.000 0.441 13 R N 1.992 122.535 120.500 0.071 0.000 2.543 13 R HA 0.539 4.881 4.340 0.003 0.000 0.277 13 R C -0.437 175.971 176.300 0.180 0.000 1.074 13 R CA -0.172 55.962 56.100 0.058 0.000 1.076 13 R CB 0.270 30.575 30.300 0.008 0.000 0.993 13 R HN 0.649 nan 8.270 nan 0.000 0.459 14 F N -1.640 118.316 119.950 0.011 0.000 2.613 14 F HA 0.689 5.219 4.527 0.005 0.000 0.310 14 F C -0.137 175.706 175.800 0.073 0.000 1.085 14 F CA -1.424 56.618 58.000 0.070 0.000 0.945 14 F CB 1.115 40.128 39.000 0.023 0.000 1.298 14 F HN 0.489 nan 8.300 nan 0.000 0.455 15 G N 0.777 109.726 108.800 0.247 0.000 2.389 15 G HA2 0.559 4.521 3.960 0.003 0.000 0.317 15 G HA3 0.559 4.521 3.960 0.003 0.000 0.317 15 G C -1.807 173.272 174.900 0.299 0.000 1.137 15 G CA -0.970 44.215 45.100 0.142 0.000 0.870 15 G HN 1.058 nan 8.290 nan 0.000 0.496 16 V N 1.200 121.249 119.914 0.225 0.000 2.686 16 V HA 0.816 4.938 4.120 0.003 0.000 0.306 16 V C -0.655 175.599 176.094 0.266 0.000 1.065 16 V CA -0.370 62.125 62.300 0.325 0.000 0.894 16 V CB 2.243 34.313 31.823 0.411 0.000 1.004 16 V HN 0.855 nan 8.190 nan 0.000 0.424 17 T N 5.863 120.529 114.554 0.187 0.000 2.921 17 T HA 0.820 5.173 4.350 0.003 0.000 0.297 17 T C -0.612 174.028 174.700 -0.100 0.000 1.013 17 T CA -0.031 62.024 62.100 -0.075 0.000 0.990 17 T CB 1.603 70.383 68.868 -0.146 0.000 1.023 17 T HN 1.183 nan 8.240 nan 0.000 0.447 18 A N 2.804 125.453 122.820 -0.285 0.000 2.365 18 A HA 0.934 5.256 4.320 0.003 0.000 0.318 18 A C -1.355 175.997 177.584 -0.385 0.000 1.091 18 A CA -0.675 51.292 52.037 -0.118 0.000 0.763 18 A CB 0.786 19.890 19.000 0.174 0.000 1.248 18 A HN 0.699 nan 8.150 nan 0.000 0.442 19 F N 0.642 120.624 119.950 0.054 0.000 2.546 19 F HA 0.726 5.255 4.527 0.003 0.000 0.320 19 F C 0.573 176.398 175.800 0.041 0.000 1.076 19 F CA -0.476 57.543 58.000 0.031 0.000 0.928 19 F CB 2.461 41.480 39.000 0.032 0.000 1.189 19 F HN 0.717 nan 8.300 nan 0.000 0.465 20 A N 1.760 124.704 122.820 0.207 0.000 2.350 20 A HA 0.732 5.055 4.320 0.003 0.000 0.324 20 A C -0.849 176.798 177.584 0.105 0.000 1.118 20 A CA -0.672 51.443 52.037 0.130 0.000 0.783 20 A CB 0.900 19.950 19.000 0.083 0.000 1.236 20 A HN 0.795 nan 8.150 nan 0.000 0.457 21 N N 1.081 119.826 118.700 0.075 0.000 2.716 21 N HA 0.337 5.079 4.740 0.003 0.000 0.245 21 N C -1.344 174.184 175.510 0.029 0.000 1.495 21 N CA 0.040 53.118 53.050 0.048 0.000 0.759 21 N CB 1.419 39.930 38.487 0.040 0.000 1.261 21 N HN 0.628 nan 8.380 nan 0.000 0.515 22 S N -0.648 115.068 115.700 0.026 0.000 2.565 22 S HA 0.172 4.644 4.470 0.003 0.000 0.274 22 S C 0.954 175.562 174.600 0.014 0.000 1.144 22 S CA -0.254 57.955 58.200 0.014 0.000 0.849 22 S CB 0.833 64.039 63.200 0.011 0.000 1.103 22 S HN 0.274 nan 8.310 nan 0.000 0.455 23 S N 1.921 117.626 115.700 0.007 0.000 2.419 23 S HA 0.154 4.627 4.470 0.003 0.000 0.233 23 S C 1.038 175.644 174.600 0.009 0.000 1.016 23 S CA 0.820 59.024 58.200 0.008 0.000 0.974 23 S CB -0.855 62.347 63.200 0.004 0.000 0.786 23 S HN 1.204 nan 8.310 nan 0.000 0.492 24 G N 0.610 109.415 108.800 0.009 0.000 2.425 24 G HA2 0.490 4.452 3.960 0.003 0.000 0.302 24 G HA3 0.490 4.452 3.960 0.003 0.000 0.302 24 G C -0.681 174.230 174.900 0.018 0.000 1.159 24 G CA -0.610 44.496 45.100 0.010 0.000 0.865 24 G HN 0.213 nan 8.290 nan 0.000 0.515 25 T N 2.657 117.222 114.554 0.019 0.000 2.834 25 T HA 0.177 4.529 4.350 0.003 0.000 0.298 25 T C 0.135 174.854 174.700 0.031 0.000 0.966 25 T CA 0.035 62.150 62.100 0.026 0.000 1.141 25 T CB 0.732 69.614 68.868 0.023 0.000 0.905 25 T HN 0.373 nan 8.240 nan 0.000 0.535 26 Q N 2.582 122.408 119.800 0.043 0.000 2.243 26 Q HA 0.356 4.698 4.340 0.003 0.000 0.252 26 Q C -0.213 175.825 176.000 0.063 0.000 0.909 26 Q CA -0.205 55.630 55.803 0.054 0.000 0.922 26 Q CB 1.458 30.238 28.738 0.071 0.000 1.215 26 Q HN 0.519 nan 8.270 nan 0.000 0.427 27 T N 1.858 116.446 114.554 0.057 0.000 2.786 27 T HA 0.441 4.793 4.350 0.003 0.000 0.283 27 T C -0.317 174.418 174.700 0.059 0.000 0.992 27 T CA -0.445 61.690 62.100 0.058 0.000 0.954 27 T CB 1.060 69.950 68.868 0.036 0.000 0.934 27 T HN 0.220 nan 8.240 nan 0.000 0.440 28 V N 5.281 125.240 119.914 0.076 0.000 2.357 28 V HA 0.423 4.545 4.120 0.003 0.000 0.284 28 V C -0.109 175.954 176.094 -0.052 0.000 1.018 28 V CA -1.021 61.313 62.300 0.056 0.000 0.841 28 V CB 1.338 33.251 31.823 0.151 0.000 0.991 28 V HN 0.764 nan 8.190 nan 0.000 0.437 29 N N 3.247 121.919 118.700 -0.047 0.000 2.400 29 N HA 0.526 5.268 4.740 0.003 0.000 0.288 29 N C -0.899 174.564 175.510 -0.078 0.000 1.024 29 N CA -0.294 52.702 53.050 -0.090 0.000 0.894 29 N CB 2.526 40.986 38.487 -0.046 0.000 1.173 29 N HN 0.382 nan 8.380 nan 0.000 0.487 30 V N 3.491 123.329 119.914 -0.126 0.000 2.357 30 V HA 0.386 4.509 4.120 0.003 0.000 0.284 30 V C -0.181 175.905 176.094 -0.013 0.000 1.018 30 V CA -0.756 61.518 62.300 -0.044 0.000 0.841 30 V CB 1.107 32.897 31.823 -0.056 0.000 0.991 30 V HN 0.397 nan 8.190 nan 0.000 0.437 31 L N 5.759 126.994 121.223 0.020 0.000 2.309 31 L HA 0.667 5.009 4.340 0.003 0.000 0.282 31 L C -0.140 176.756 176.870 0.043 0.000 1.036 31 L CA -0.222 54.628 54.840 0.016 0.000 0.806 31 L CB 1.813 43.872 42.059 0.001 0.000 1.220 31 L HN 0.371 nan 8.230 nan 0.000 0.429 32 V N 2.545 122.484 119.914 0.041 0.000 2.487 32 V HA 0.366 4.488 4.120 0.003 0.000 0.298 32 V C 0.241 176.345 176.094 0.016 0.000 1.028 32 V CA -0.802 61.526 62.300 0.048 0.000 0.860 32 V CB 1.425 33.302 31.823 0.090 0.000 0.991 32 V HN 0.856 nan 8.190 nan 0.000 0.427 33 N N 4.010 122.711 118.700 0.001 0.000 2.727 33 N HA -0.245 4.497 4.740 0.003 0.000 0.249 33 N C 0.385 175.890 175.510 -0.008 0.000 1.048 33 N CA 1.179 54.225 53.050 -0.008 0.000 0.714 33 N CB -1.250 37.234 38.487 -0.005 0.000 0.959 33 N HN 1.001 nan 8.380 nan 0.000 0.544 34 N N -2.103 116.591 118.700 -0.010 0.000 2.741 34 N HA -0.221 4.521 4.740 0.003 0.000 0.250 34 N C -1.386 174.119 175.510 -0.009 0.000 1.115 34 N CA 1.338 54.381 53.050 -0.012 0.000 0.724 34 N CB -0.364 38.114 38.487 -0.014 0.000 1.090 34 N HN 0.514 nan 8.380 nan 0.000 0.558 35 E N -0.251 119.945 120.200 -0.007 0.000 2.317 35 E HA 0.299 4.651 4.350 0.003 0.000 0.270 35 E C -0.345 176.249 176.600 -0.010 0.000 0.885 35 E CA -0.506 55.889 56.400 -0.009 0.000 0.760 35 E CB 1.359 31.054 29.700 -0.008 0.000 1.227 35 E HN -0.011 nan 8.360 nan 0.000 0.434 36 T N 1.668 116.212 114.554 -0.017 0.000 2.867 36 T HA 0.224 4.576 4.350 0.003 0.000 0.297 36 T C 0.861 175.542 174.700 -0.032 0.000 0.989 36 T CA 0.353 62.436 62.100 -0.029 0.000 1.159 36 T CB 0.683 69.531 68.868 -0.035 0.000 0.928 36 T HN 0.548 nan 8.240 nan 0.000 0.538 37 A N 2.581 125.377 122.820 -0.039 0.000 2.167 37 A HA 0.738 5.060 4.320 0.003 0.000 0.208 37 A C 0.946 178.479 177.584 -0.084 0.000 1.198 37 A CA 0.375 52.386 52.037 -0.042 0.000 0.863 37 A CB 0.436 19.429 19.000 -0.011 0.000 0.904 37 A HN 0.983 nan 8.150 nan 0.000 0.484 38 A N -1.378 121.355 122.820 -0.144 0.000 2.604 38 A HA 0.654 4.976 4.320 0.003 0.000 0.295 38 A C -0.837 176.539 177.584 -0.346 0.000 1.067 38 A CA -0.248 51.639 52.037 -0.249 0.000 0.683 38 A CB 0.819 19.594 19.000 -0.376 0.000 1.281 38 A HN 0.141 nan 8.150 nan 0.000 0.407 39 T N 1.604 115.966 114.554 -0.321 0.000 2.921 39 T HA 0.684 5.036 4.350 0.003 0.000 0.297 39 T C -1.325 173.300 174.700 -0.124 0.000 1.013 39 T CA -0.098 61.850 62.100 -0.254 0.000 0.990 39 T CB 0.514 69.332 68.868 -0.084 0.000 1.023 39 T HN 0.379 nan 8.240 nan 0.000 0.447 40 F N 1.760 121.715 119.950 0.008 0.000 2.538 40 F HA 0.814 5.343 4.527 0.003 0.000 0.325 40 F C 0.690 176.492 175.800 0.004 0.000 1.066 40 F CA -1.291 56.708 58.000 -0.002 0.000 0.946 40 F CB 1.959 40.954 39.000 -0.009 0.000 1.199 40 F HN 0.606 nan 8.300 nan 0.000 0.473 41 S N 0.052 115.872 115.700 0.199 0.000 2.550 41 S HA 0.985 5.457 4.470 0.003 0.000 0.270 41 S C -0.737 173.905 174.600 0.070 0.000 1.145 41 S CA -0.360 57.907 58.200 0.112 0.000 0.852 41 S CB 2.051 65.296 63.200 0.076 0.000 1.119 41 S HN 1.463 nan 8.310 nan 0.000 0.465 42 G N 0.352 109.185 108.800 0.054 0.000 2.322 42 G HA2 0.477 4.439 3.960 0.003 0.000 0.295 42 G HA3 0.477 4.439 3.960 0.003 0.000 0.295 42 G C -2.469 172.451 174.900 0.034 0.000 1.369 42 G CA -0.547 44.572 45.100 0.033 0.000 0.821 42 G HN 0.764 nan 8.290 nan 0.000 0.536 43 Q N -0.044 119.772 119.800 0.026 0.000 2.305 43 Q HA 0.712 5.054 4.340 0.003 0.000 0.271 43 Q C -1.426 174.590 176.000 0.026 0.000 1.046 43 Q CA -0.616 55.203 55.803 0.027 0.000 0.798 43 Q CB 1.951 30.702 28.738 0.021 0.000 1.286 43 Q HN 1.071 nan 8.270 nan 0.000 0.435 44 S N 1.217 116.936 115.700 0.033 0.000 2.537 44 S HA 0.464 4.936 4.470 0.003 0.000 0.271 44 S C -0.244 174.377 174.600 0.035 0.000 1.148 44 S CA 0.068 58.288 58.200 0.034 0.000 0.868 44 S CB 1.236 64.463 63.200 0.045 0.000 1.115 44 S HN 0.643 nan 8.310 nan 0.000 0.461 45 T N 0.549 115.119 114.554 0.028 0.000 3.176 45 T HA 0.380 4.732 4.350 0.003 0.000 0.263 45 T C 0.102 174.817 174.700 0.025 0.000 1.021 45 T CA -0.347 61.768 62.100 0.024 0.000 0.905 45 T CB -0.365 68.512 68.868 0.016 0.000 1.057 45 T HN 0.459 nan 8.240 nan 0.000 0.558 46 N N 1.990 120.710 118.700 0.034 0.000 2.451 46 N HA 0.193 4.935 4.740 0.003 0.000 0.271 46 N C -0.021 175.520 175.510 0.052 0.000 1.410 46 N CA -0.190 52.880 53.050 0.033 0.000 0.884 46 N CB 0.531 39.035 38.487 0.027 0.000 1.332 46 N HN 0.306 nan 8.380 nan 0.000 0.498 47 N N 0.519 119.263 118.700 0.073 0.000 2.741 47 N HA -0.197 4.545 4.740 0.003 0.000 0.250 47 N C -0.308 175.330 175.510 0.213 0.000 1.115 47 N CA 0.706 53.832 53.050 0.128 0.000 0.724 47 N CB -0.969 37.546 38.487 0.047 0.000 1.090 47 N HN 0.470 nan 8.380 nan 0.000 0.558 48 A N -0.564 122.336 122.820 0.133 0.000 2.483 48 A HA 0.376 4.698 4.320 0.003 0.000 0.238 48 A C 0.638 178.271 177.584 0.082 0.000 1.070 48 A CA 0.046 52.141 52.037 0.097 0.000 0.770 48 A CB 0.560 19.585 19.000 0.041 0.000 1.008 48 A HN 0.267 nan 8.150 nan 0.000 0.497 49 V N 3.944 123.845 119.914 -0.022 0.000 2.421 49 V HA 0.027 4.150 4.120 0.003 0.000 0.271 49 V C 1.346 177.311 176.094 -0.216 0.000 1.031 49 V CA 0.924 63.069 62.300 -0.259 0.000 1.032 49 V CB 0.067 31.702 31.823 -0.313 0.000 1.009 49 V HN 0.776 nan 8.190 nan 0.000 0.477 50 I N 2.242 122.675 120.570 -0.228 0.000 3.728 50 I HA 0.610 4.782 4.170 0.003 0.000 0.307 50 I C 0.811 176.733 176.117 -0.325 0.000 1.276 50 I CA 0.394 61.593 61.300 -0.167 0.000 1.285 50 I CB 0.235 38.209 38.000 -0.043 0.000 1.038 50 I HN 0.605 nan 8.210 nan 0.000 0.445 51 G N -0.082 108.324 108.800 -0.656 0.000 2.519 51 G HA2 0.468 4.430 3.960 0.003 0.000 0.292 51 G HA3 0.468 4.430 3.960 0.003 0.000 0.292 51 G C -1.457 172.621 174.900 -1.369 0.000 1.507 51 G CA -0.203 44.122 45.100 -1.292 0.000 0.806 51 G HN 0.013 nan 8.290 nan 0.000 0.523 52 T N -0.599 113.352 114.554 -1.005 0.000 3.097 52 T HA 0.701 5.053 4.350 0.003 0.000 0.332 52 T C -1.196 173.418 174.700 -0.144 0.000 1.269 52 T CA -0.356 61.466 62.100 -0.463 0.000 1.076 52 T CB 1.840 70.539 68.868 -0.282 0.000 1.209 52 T HN 0.898 nan 8.240 nan 0.000 0.474 53 Q N 2.407 122.256 119.800 0.082 0.000 2.522 53 Q HA 0.692 5.034 4.340 0.003 0.000 0.285 53 Q C -1.946 174.050 176.000 -0.006 0.000 0.982 53 Q CA -0.805 55.054 55.803 0.092 0.000 0.805 53 Q CB 2.309 31.191 28.738 0.239 0.000 1.457 53 Q HN 0.549 nan 8.270 nan 0.000 0.394 54 V N 3.486 123.352 119.914 -0.079 0.000 2.398 54 V HA 0.551 4.673 4.120 0.003 0.000 0.286 54 V C -0.369 175.552 176.094 -0.289 0.000 1.026 54 V CA -0.394 61.796 62.300 -0.183 0.000 0.868 54 V CB 1.216 32.973 31.823 -0.110 0.000 0.982 54 V HN 0.640 nan 8.190 nan 0.000 0.443 55 L N 3.371 124.236 121.223 -0.597 0.000 2.283 55 L HA 0.641 4.983 4.340 0.003 0.000 0.259 55 L C -0.342 176.199 176.870 -0.547 0.000 1.027 55 L CA -0.808 53.664 54.840 -0.614 0.000 0.828 55 L CB 2.263 43.832 42.059 -0.817 0.000 1.380 55 L HN 0.514 nan 8.230 nan 0.000 0.425 56 N N -0.332 118.241 118.700 -0.212 0.000 2.430 56 N HA 0.128 4.870 4.740 0.003 0.000 0.292 56 N C 0.591 176.210 175.510 0.181 0.000 1.051 56 N CA -0.105 52.939 53.050 -0.011 0.000 0.917 56 N CB 1.961 40.440 38.487 -0.015 0.000 1.164 56 N HN 0.656 nan 8.380 nan 0.000 0.484 57 S N 1.805 117.659 115.700 0.257 0.000 2.515 57 S HA 0.112 4.584 4.470 0.003 0.000 0.231 57 S C 1.146 175.771 174.600 0.042 0.000 0.987 57 S CA 0.530 58.822 58.200 0.153 0.000 0.936 57 S CB -0.826 62.326 63.200 -0.080 0.000 0.766 57 S HN 1.015 nan 8.310 nan 0.000 0.528 58 G N 1.300 110.119 108.800 0.032 0.000 2.752 58 G HA2 -0.298 3.664 3.960 0.003 0.000 0.234 58 G HA3 -0.298 3.664 3.960 0.003 0.000 0.234 58 G C 0.735 175.629 174.900 -0.010 0.000 1.367 58 G CA 0.489 45.594 45.100 0.008 0.000 0.879 58 G HN 1.211 nan 8.290 nan 0.000 0.563 59 S N -1.015 114.679 115.700 -0.010 0.000 2.399 59 S HA -0.082 4.390 4.470 0.003 0.000 0.231 59 S C 2.498 177.085 174.600 -0.021 0.000 1.022 59 S CA 2.339 60.531 58.200 -0.014 0.000 0.983 59 S CB -0.440 62.755 63.200 -0.010 0.000 0.803 59 S HN 2.221 nan 8.310 nan 0.000 0.480 60 S N 0.369 116.055 115.700 -0.024 0.000 2.503 60 S HA 0.422 4.894 4.470 0.003 0.000 0.217 60 S C 1.796 176.367 174.600 -0.048 0.000 0.999 60 S CA 0.607 58.789 58.200 -0.030 0.000 0.914 60 S CB -0.670 62.515 63.200 -0.025 0.000 0.782 60 S HN 1.429 nan 8.310 nan 0.000 0.520 61 G N 1.564 110.325 108.800 -0.065 0.000 2.189 61 G HA2 -0.348 3.615 3.960 0.003 0.000 0.267 61 G HA3 -0.348 3.615 3.960 0.003 0.000 0.267 61 G C 0.004 174.825 174.900 -0.133 0.000 0.975 61 G CA 0.642 45.671 45.100 -0.119 0.000 0.644 61 G HN 0.757 nan 8.290 nan 0.000 0.537 62 K N 0.566 120.917 120.400 -0.082 0.000 2.316 62 K HA 0.518 4.840 4.320 0.003 0.000 0.289 62 K C -0.266 176.292 176.600 -0.071 0.000 1.070 62 K CA -0.435 55.809 56.287 -0.072 0.000 0.928 62 K CB 0.741 33.213 32.500 -0.047 0.000 1.039 62 K HN 0.039 nan 8.250 nan 0.000 0.480 63 V N 4.705 124.569 119.914 -0.083 0.000 2.540 63 V HA 0.307 4.429 4.120 0.003 0.000 0.302 63 V C -0.648 175.456 176.094 0.016 0.000 1.035 63 V CA -0.793 61.473 62.300 -0.056 0.000 0.873 63 V CB 1.559 33.238 31.823 -0.241 0.000 0.992 63 V HN 0.830 nan 8.190 nan 0.000 0.428 64 Q N 2.951 122.767 119.800 0.027 0.000 2.347 64 Q HA 0.722 5.064 4.340 0.003 0.000 0.271 64 Q C -1.989 174.045 176.000 0.056 0.000 1.064 64 Q CA -0.510 55.297 55.803 0.006 0.000 0.800 64 Q CB 2.552 31.270 28.738 -0.033 0.000 1.304 64 Q HN 0.560 nan 8.270 nan 0.000 0.438 65 V N 3.760 123.722 119.914 0.078 0.000 2.435 65 V HA 0.422 4.544 4.120 0.003 0.000 0.290 65 V C -0.546 175.581 176.094 0.056 0.000 1.030 65 V CA -0.477 61.884 62.300 0.102 0.000 0.881 65 V CB 1.610 33.552 31.823 0.199 0.000 0.983 65 V HN 0.810 nan 8.190 nan 0.000 0.445 66 Q N 2.853 122.678 119.800 0.042 0.000 2.375 66 Q HA 0.761 5.103 4.340 0.003 0.000 0.271 66 Q C -1.596 174.429 176.000 0.042 0.000 1.074 66 Q CA -0.730 55.092 55.803 0.032 0.000 0.808 66 Q CB 3.085 31.830 28.738 0.012 0.000 1.327 66 Q HN 0.554 nan 8.270 nan 0.000 0.441 67 V N 1.010 120.952 119.914 0.047 0.000 2.588 67 V HA 0.565 4.687 4.120 0.003 0.000 0.304 67 V C -0.739 175.377 176.094 0.035 0.000 1.042 67 V CA -0.578 61.752 62.300 0.051 0.000 0.877 67 V CB 1.933 33.797 31.823 0.069 0.000 0.996 67 V HN 0.724 nan 8.190 nan 0.000 0.425 68 S N 3.121 118.840 115.700 0.031 0.000 2.526 68 S HA 0.898 5.370 4.470 0.003 0.000 0.293 68 S C -1.249 173.364 174.600 0.022 0.000 1.092 68 S CA -0.418 57.795 58.200 0.021 0.000 0.980 68 S CB 1.776 64.986 63.200 0.016 0.000 1.048 68 S HN 0.543 nan 8.310 nan 0.000 0.483 69 V N 4.571 124.493 119.914 0.014 0.000 2.733 69 V HA 0.519 4.641 4.120 0.003 0.000 0.306 69 V C 0.084 176.182 176.094 0.007 0.000 1.084 69 V CA -0.856 61.451 62.300 0.012 0.000 0.905 69 V CB 1.534 33.361 31.823 0.007 0.000 1.010 69 V HN 1.046 nan 8.190 nan 0.000 0.424 70 N N 2.886 121.590 118.700 0.008 0.000 2.725 70 N HA -0.198 4.544 4.740 0.003 0.000 0.249 70 N C 1.034 176.546 175.510 0.005 0.000 1.103 70 N CA 2.078 55.131 53.050 0.005 0.000 0.707 70 N CB -1.000 37.488 38.487 0.002 0.000 1.043 70 N HN 1.893 nan 8.380 nan 0.000 0.553 71 G N -1.848 106.956 108.800 0.006 0.000 2.176 71 G HA2 -0.334 3.628 3.960 0.003 0.000 0.253 71 G HA3 -0.334 3.628 3.960 0.003 0.000 0.253 71 G C 0.059 174.962 174.900 0.005 0.000 0.979 71 G CA 0.619 45.722 45.100 0.005 0.000 0.641 71 G HN 0.634 nan 8.290 nan 0.000 0.530 72 R N 0.077 120.579 120.500 0.005 0.000 2.744 72 R HA 0.622 4.964 4.340 0.003 0.000 0.279 72 R C -2.859 173.444 176.300 0.006 0.000 0.977 72 R CA -1.944 54.158 56.100 0.004 0.000 0.906 72 R CB 1.620 31.921 30.300 0.002 0.000 1.197 72 R HN 0.017 nan 8.270 nan 0.000 0.463 73 P HA 0.109 nan 4.420 nan 0.000 0.268 73 P C -0.682 176.625 177.300 0.012 0.000 1.204 73 P CA 0.049 63.156 63.100 0.012 0.000 0.768 73 P CB 0.876 32.583 31.700 0.012 0.000 0.842 74 S N 1.467 117.176 115.700 0.015 0.000 2.592 74 S HA 0.112 4.584 4.470 0.003 0.000 0.271 74 S C 0.060 174.679 174.600 0.032 0.000 1.326 74 S CA -0.261 57.944 58.200 0.007 0.000 1.024 74 S CB 0.140 63.343 63.200 0.006 0.000 0.921 74 S HN 0.474 nan 8.310 nan 0.000 0.527 75 D N 1.208 121.630 120.400 0.036 0.000 2.351 75 D HA 0.308 4.950 4.640 0.003 0.000 0.251 75 D C -0.741 175.683 176.300 0.206 0.000 1.137 75 D CA 0.037 54.107 54.000 0.117 0.000 0.879 75 D CB 0.329 41.228 40.800 0.164 0.000 1.181 75 D HN 0.270 nan 8.370 nan 0.000 0.448 76 L N 3.351 124.682 121.223 0.180 0.000 2.334 76 L HA 0.594 4.936 4.340 0.003 0.000 0.273 76 L C -0.253 176.706 176.870 0.148 0.000 1.013 76 L CA -1.297 53.652 54.840 0.181 0.000 0.816 76 L CB 1.684 43.802 42.059 0.099 0.000 1.278 76 L HN 0.271 nan 8.230 nan 0.000 0.431 77 V N -0.619 119.378 119.914 0.138 0.000 2.864 77 V HA 0.972 5.094 4.120 0.003 0.000 0.314 77 V C -0.271 175.877 176.094 0.089 0.000 1.073 77 V CA -0.459 61.861 62.300 0.032 0.000 0.956 77 V CB 1.666 33.429 31.823 -0.100 0.000 1.023 77 V HN 0.925 nan 8.190 nan 0.000 0.435 78 S N 1.019 116.767 115.700 0.081 0.000 2.587 78 S HA 1.000 5.472 4.470 0.003 0.000 0.269 78 S C -0.648 174.059 174.600 0.179 0.000 1.154 78 S CA -0.243 58.067 58.200 0.182 0.000 0.824 78 S CB 1.398 64.732 63.200 0.223 0.000 1.118 78 S HN 2.637 nan 8.310 nan 0.000 0.462 79 A N 0.472 123.457 122.820 0.275 0.000 2.586 79 A HA 0.783 5.105 4.320 0.003 0.000 0.291 79 A C -1.700 176.041 177.584 0.261 0.000 1.062 79 A CA -0.667 51.509 52.037 0.233 0.000 0.666 79 A CB 1.531 20.597 19.000 0.110 0.000 1.281 79 A HN 0.972 nan 8.150 nan 0.000 0.421 80 Q N 0.631 120.557 119.800 0.211 0.000 2.337 80 Q HA 0.708 5.050 4.340 0.003 0.000 0.266 80 Q C -1.752 174.288 176.000 0.068 0.000 1.023 80 Q CA -0.612 55.261 55.803 0.118 0.000 0.829 80 Q CB 1.951 30.795 28.738 0.178 0.000 1.306 80 Q HN 0.701 nan 8.270 nan 0.000 0.449 81 V N 4.953 124.892 119.914 0.042 0.000 2.735 81 V HA 0.554 4.676 4.120 0.003 0.000 0.310 81 V C -0.536 175.579 176.094 0.034 0.000 1.061 81 V CA -0.696 61.627 62.300 0.039 0.000 0.913 81 V CB 1.984 33.818 31.823 0.019 0.000 1.005 81 V HN 0.729 nan 8.190 nan 0.000 0.428 82 I N 4.873 125.446 120.570 0.004 0.000 2.436 82 I HA 0.497 4.669 4.170 0.003 0.000 0.289 82 I C -0.853 175.263 176.117 -0.001 0.000 1.010 82 I CA -0.491 60.784 61.300 -0.042 0.000 1.098 82 I CB 1.857 39.816 38.000 -0.067 0.000 1.266 82 I HN 0.305 nan 8.210 nan 0.000 0.434 83 L N 4.796 126.026 121.223 0.011 0.000 2.317 83 L HA 0.350 4.692 4.340 0.003 0.000 0.281 83 L C 1.079 177.944 176.870 -0.009 0.000 1.024 83 L CA -0.504 54.349 54.840 0.022 0.000 0.810 83 L CB 1.618 43.725 42.059 0.080 0.000 1.240 83 L HN 0.750 nan 8.230 nan 0.000 0.427 84 T N 2.187 116.738 114.554 -0.005 0.000 3.830 84 T HA -0.272 4.080 4.350 0.003 0.000 0.351 84 T C 0.991 175.680 174.700 -0.017 0.000 0.758 84 T CA 1.309 63.403 62.100 -0.009 0.000 1.857 84 T CB -1.155 67.709 68.868 -0.006 0.000 1.864 84 T HN 0.903 nan 8.240 nan 0.000 0.772 85 N N -0.584 118.103 118.700 -0.021 0.000 2.753 85 N HA -0.170 4.572 4.740 0.003 0.000 0.251 85 N C 0.501 175.990 175.510 -0.035 0.000 1.097 85 N CA 2.100 55.137 53.050 -0.022 0.000 0.786 85 N CB -0.481 38.001 38.487 -0.008 0.000 1.137 85 N HN 0.792 nan 8.380 nan 0.000 0.566 86 E N -1.639 118.523 120.200 -0.062 0.000 2.571 86 E HA 0.185 4.538 4.350 0.003 0.000 0.204 86 E C -0.194 176.307 176.600 -0.165 0.000 0.851 86 E CA -0.116 56.236 56.400 -0.079 0.000 1.358 86 E CB 0.084 29.752 29.700 -0.053 0.000 1.327 86 E HN 0.239 nan 8.360 nan 0.000 0.665 87 L N 2.676 123.781 121.223 -0.197 0.000 2.287 87 L HA 0.428 4.770 4.340 0.003 0.000 0.287 87 L C -1.194 175.377 176.870 -0.497 0.000 1.022 87 L CA -0.373 54.265 54.840 -0.337 0.000 0.814 87 L CB 0.949 42.874 42.059 -0.224 0.000 1.217 87 L HN -0.171 nan 8.230 nan 0.000 0.420 88 N N 4.698 122.872 118.700 -0.877 0.000 2.362 88 N HA 0.643 5.385 4.740 0.003 0.000 0.298 88 N C -1.607 173.231 175.510 -1.121 0.000 1.048 88 N CA -0.045 52.343 53.050 -1.103 0.000 0.858 88 N CB 1.246 38.408 38.487 -2.209 0.000 1.218 88 N HN 0.359 nan 8.380 nan 0.000 0.488 89 F N 0.749 120.395 119.950 -0.507 0.000 2.518 89 F HA 0.673 5.201 4.527 0.002 0.000 0.323 89 F C -0.038 175.589 175.800 -0.289 0.000 1.129 89 F CA -1.065 56.755 58.000 -0.300 0.000 0.920 89 F CB 1.729 40.629 39.000 -0.167 0.000 1.160 89 F HN 0.378 nan 8.300 nan 0.000 0.440 90 A N 5.193 127.941 122.820 -0.121 0.000 2.287 90 A HA 0.858 5.180 4.320 0.003 0.000 0.317 90 A C -1.168 176.265 177.584 -0.251 0.000 1.220 90 A CA -0.529 51.211 52.037 -0.495 0.000 0.835 90 A CB 0.551 18.798 19.000 -1.254 0.000 1.180 90 A HN 0.800 nan 8.150 nan 0.000 0.500 91 L N 2.866 124.066 121.223 -0.038 0.000 2.346 91 L HA 0.713 5.055 4.340 0.003 0.000 0.276 91 L C -0.911 176.110 176.870 0.251 0.000 1.006 91 L CA -0.939 53.974 54.840 0.122 0.000 0.817 91 L CB 2.153 44.264 42.059 0.088 0.000 1.272 91 L HN 0.412 nan 8.230 nan 0.000 0.421 92 V N 1.353 121.414 119.914 0.244 0.000 2.638 92 V HA 0.746 4.868 4.120 0.003 0.000 0.306 92 V C 0.219 176.436 176.094 0.205 0.000 1.052 92 V CA -0.499 61.955 62.300 0.256 0.000 0.885 92 V CB 1.838 33.834 31.823 0.289 0.000 0.999 92 V HN 0.872 nan 8.190 nan 0.000 0.424 93 G N 2.219 111.135 108.800 0.193 0.000 2.537 93 G HA2 0.838 4.800 3.960 0.003 0.000 0.323 93 G HA3 0.838 4.800 3.960 0.003 0.000 0.323 93 G C -0.625 174.430 174.900 0.258 0.000 1.207 93 G CA -0.315 44.913 45.100 0.213 0.000 0.976 93 G HN 1.077 nan 8.290 nan 0.000 0.487 94 S N -0.873 114.962 115.700 0.226 0.000 2.537 94 S HA 0.634 5.106 4.470 0.003 0.000 0.270 94 S C -1.520 173.026 174.600 -0.090 0.000 1.142 94 S CA -0.872 57.409 58.200 0.136 0.000 0.870 94 S CB 2.487 65.746 63.200 0.098 0.000 1.112 94 S HN 0.677 nan 8.310 nan 0.000 0.466 95 E N 0.875 120.896 120.200 -0.299 0.000 2.191 95 E HA 0.466 4.818 4.350 0.003 0.000 0.263 95 E C -0.537 175.925 176.600 -0.231 0.000 0.881 95 E CA -0.562 55.537 56.400 -0.502 0.000 0.757 95 E CB 1.404 30.389 29.700 -1.192 0.000 1.147 95 E HN 0.705 nan 8.360 nan 0.000 0.414 96 D N 2.442 122.751 120.400 -0.151 0.000 2.369 96 D HA 0.235 4.877 4.640 0.003 0.000 0.211 96 D C 0.720 176.978 176.300 -0.070 0.000 1.077 96 D CA 0.248 54.201 54.000 -0.079 0.000 0.842 96 D CB 0.562 41.337 40.800 -0.042 0.000 0.947 96 D HN 0.396 nan 8.370 nan 0.000 0.509 97 G N -0.460 108.283 108.800 -0.095 0.000 3.100 97 G HA2 0.379 4.341 3.960 0.003 0.000 0.174 97 G HA3 0.379 4.341 3.960 0.003 0.000 0.174 97 G C 0.401 175.261 174.900 -0.067 0.000 1.136 97 G CA 0.103 45.165 45.100 -0.064 0.000 0.881 97 G HN 0.143 nan 8.290 nan 0.000 0.616 98 T N -2.076 112.450 114.554 -0.048 0.000 2.975 98 T HA 0.134 4.486 4.350 0.003 0.000 0.261 98 T C 1.150 175.838 174.700 -0.020 0.000 0.984 98 T CA 1.204 63.288 62.100 -0.027 0.000 0.911 98 T CB 0.422 69.283 68.868 -0.012 0.000 1.127 98 T HN 0.394 nan 8.240 nan 0.000 0.514 99 D N 1.640 122.022 120.400 -0.030 0.000 2.347 99 D HA -0.014 4.629 4.640 0.003 0.000 0.213 99 D C 0.337 176.642 176.300 0.008 0.000 0.985 99 D CA 0.045 54.040 54.000 -0.010 0.000 0.879 99 D CB -0.723 40.072 40.800 -0.009 0.000 0.919 99 D HN 0.262 nan 8.370 nan 0.000 0.526 100 N N 1.355 120.040 118.700 -0.024 0.000 2.754 100 N HA -0.159 4.583 4.740 0.003 0.000 0.248 100 N C 0.049 175.655 175.510 0.160 0.000 1.093 100 N CA 1.190 54.282 53.050 0.071 0.000 0.699 100 N CB -1.607 37.000 38.487 0.200 0.000 1.016 100 N HN 0.615 nan 8.380 nan 0.000 0.552 101 D N -1.325 119.101 120.400 0.044 0.000 2.323 101 D HA -0.107 4.536 4.640 0.003 0.000 0.209 101 D C 0.699 177.098 176.300 0.164 0.000 0.973 101 D CA 0.319 54.373 54.000 0.091 0.000 0.874 101 D CB -0.388 40.434 40.800 0.036 0.000 0.930 101 D HN 0.512 nan 8.370 nan 0.000 0.521 102 Y N 0.341 120.652 120.300 0.019 0.000 4.079 102 Y HA -0.285 4.268 4.550 0.005 0.000 0.223 102 Y C 0.599 176.518 175.900 0.032 0.000 1.155 102 Y CA 0.819 58.935 58.100 0.027 0.000 1.805 102 Y CB -2.404 36.071 38.460 0.025 0.000 1.571 102 Y HN 0.363 nan 8.280 nan 0.000 0.654 103 N N -1.964 116.780 118.700 0.075 0.000 2.200 103 N HA 0.063 4.806 4.740 0.003 0.000 0.224 103 N C 0.627 176.172 175.510 0.058 0.000 1.179 103 N CA 0.513 53.605 53.050 0.070 0.000 0.877 103 N CB 0.203 38.716 38.487 0.043 0.000 1.072 103 N HN 0.222 nan 8.380 nan 0.000 0.519 104 D N 1.051 121.467 120.400 0.028 0.000 2.117 104 D HA 0.011 4.653 4.640 0.003 0.000 0.198 104 D C 0.212 176.550 176.300 0.063 0.000 0.982 104 D CA 1.114 55.128 54.000 0.024 0.000 0.828 104 D CB 0.154 40.942 40.800 -0.019 0.000 0.967 104 D HN 0.480 nan 8.370 nan 0.000 0.464 105 A N 0.501 123.372 122.820 0.086 0.000 2.356 105 A HA 0.551 4.873 4.320 0.003 0.000 0.310 105 A C -0.752 176.933 177.584 0.168 0.000 1.075 105 A CA -0.535 51.583 52.037 0.134 0.000 0.746 105 A CB 1.970 21.047 19.000 0.128 0.000 1.221 105 A HN -0.077 nan 8.150 nan 0.000 0.443 106 V N 2.858 122.910 119.914 0.232 0.000 2.495 106 V HA 0.552 4.674 4.120 0.003 0.000 0.298 106 V C -0.464 175.845 176.094 0.358 0.000 1.031 106 V CA -0.449 62.006 62.300 0.259 0.000 0.871 106 V CB 1.634 33.578 31.823 0.202 0.000 0.988 106 V HN 0.678 nan 8.190 nan 0.000 0.432 107 V N 5.328 125.422 119.914 0.301 0.000 2.540 107 V HA 0.552 4.674 4.120 0.003 0.000 0.302 107 V C -0.452 175.816 176.094 0.290 0.000 1.035 107 V CA -0.639 61.843 62.300 0.302 0.000 0.873 107 V CB 2.110 34.095 31.823 0.269 0.000 0.992 107 V HN 0.577 nan 8.190 nan 0.000 0.428 108 V N 6.151 126.250 119.914 0.309 0.000 2.409 108 V HA 0.540 4.662 4.120 0.003 0.000 0.291 108 V C -0.297 175.948 176.094 0.250 0.000 1.020 108 V CA -0.377 62.091 62.300 0.280 0.000 0.848 108 V CB 1.787 33.822 31.823 0.352 0.000 0.990 108 V HN 0.693 nan 8.190 nan 0.000 0.430 109 I N 6.238 126.925 120.570 0.195 0.000 2.404 109 I HA 0.530 4.702 4.170 0.003 0.000 0.293 109 I C -0.430 175.809 176.117 0.204 0.000 0.992 109 I CA -0.360 61.078 61.300 0.230 0.000 1.149 109 I CB 1.792 39.860 38.000 0.114 0.000 1.315 109 I HN 0.777 nan 8.210 nan 0.000 0.446 110 N N 6.249 125.096 118.700 0.245 0.000 2.242 110 N HA 0.539 5.281 4.740 0.003 0.000 0.292 110 N C -1.731 173.929 175.510 0.249 0.000 1.125 110 N CA -0.710 52.351 53.050 0.018 0.000 0.783 110 N CB 2.443 40.831 38.487 -0.165 0.000 1.558 110 N HN 0.751 nan 8.380 nan 0.000 0.472 111 W N -0.245 120.964 121.300 -0.153 0.000 3.066 111 W HA 0.658 5.318 4.660 0.001 0.000 0.330 111 W C -3.143 173.302 176.519 -0.123 0.000 1.253 111 W CA -1.485 55.817 57.345 -0.072 0.000 1.187 111 W CB 0.419 29.883 29.460 0.006 0.000 1.434 111 W HN 0.314 nan 8.180 nan 0.000 0.572 112 P HA 0.331 nan 4.420 nan 0.000 0.276 112 P C -0.628 176.734 177.300 0.103 0.000 1.261 112 P CA -0.064 63.169 63.100 0.221 0.000 0.800 112 P CB 1.698 33.495 31.700 0.161 0.000 1.066 113 L N -0.676 120.613 121.223 0.110 0.000 2.376 113 L HA 0.731 5.073 4.340 0.003 0.000 0.267 113 L C 1.075 177.968 176.870 0.039 0.000 1.035 113 L CA -0.400 54.476 54.840 0.060 0.000 0.800 113 L CB 0.672 42.767 42.059 0.060 0.000 1.290 113 L HN 0.773 nan 8.230 nan 0.000 0.462 114 G N 0.000 108.814 108.800 0.023 0.000 5.446 114 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 114 G HA3 0.000 3.962 3.960 0.003 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