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 2bp6_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATQGVFTLPA NTRFGVTAFA NSSGTQTVNV LVNNETAATF SGQSTNNAVI DATA SEQUENCE GTQVLNSGSS GKVQVQVSVN GRPSDLVSAQ VILTNELNFA LVGSEDGTDN DATA SEQUENCE DYNDAVVVIN WPLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.568 177.584 -0.027 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 2 T N 2.793 117.325 114.554 -0.038 0.000 2.946 2 T HA 0.399 4.749 4.350 0.000 0.000 0.311 2 T C -0.142 174.512 174.700 -0.077 0.000 1.063 2 T CA 0.467 62.533 62.100 -0.056 0.000 1.139 2 T CB 0.070 68.897 68.868 -0.069 0.000 0.994 2 T HN 0.516 nan 8.240 nan 0.000 0.547 3 Q N 0.569 120.318 119.800 -0.085 0.000 2.423 3 Q HA 0.532 4.872 4.340 0.000 0.000 0.278 3 Q C 0.873 176.770 176.000 -0.171 0.000 1.097 3 Q CA -0.435 55.303 55.803 -0.107 0.000 0.809 3 Q CB 2.057 30.776 28.738 -0.031 0.000 1.391 3 Q HN 0.985 nan 8.270 nan 0.000 0.428 4 G N 0.062 108.689 108.800 -0.288 0.000 2.143 4 G HA2 -0.221 3.739 3.960 0.000 0.000 0.249 4 G HA3 -0.221 3.739 3.960 0.000 0.000 0.249 4 G C -0.266 174.258 174.900 -0.627 0.000 0.981 4 G CA 0.269 45.168 45.100 -0.335 0.000 0.665 4 G HN 0.327 nan 8.290 nan 0.000 0.528 5 V N 0.447 119.855 119.914 -0.844 0.000 2.495 5 V HA 0.840 4.960 4.120 0.000 0.000 0.298 5 V C -0.457 175.133 176.094 -0.839 0.000 1.031 5 V CA -0.706 61.222 62.300 -0.620 0.000 0.871 5 V CB 1.422 33.067 31.823 -0.297 0.000 0.988 5 V HN 0.257 nan 8.190 nan 0.000 0.432 6 F N 0.952 120.878 119.950 -0.040 0.000 2.569 6 F HA 0.508 5.035 4.527 -0.000 0.000 0.312 6 F C 0.380 176.116 175.800 -0.107 0.000 1.109 6 F CA -0.726 57.250 58.000 -0.040 0.000 0.919 6 F CB 2.151 41.137 39.000 -0.023 0.000 1.211 6 F HN 0.249 nan 8.300 nan 0.000 0.446 7 T N 4.542 119.156 114.554 0.099 0.000 2.747 7 T HA 0.513 4.864 4.350 0.000 0.000 0.301 7 T C -0.160 174.486 174.700 -0.091 0.000 0.952 7 T CA -0.301 61.791 62.100 -0.013 0.000 0.983 7 T CB 0.090 68.961 68.868 0.005 0.000 0.930 7 T HN 0.169 nan 8.240 nan 0.000 0.494 8 L N 5.166 126.210 121.223 -0.297 0.000 2.416 8 L HA 0.475 4.815 4.340 0.000 0.000 0.262 8 L C -1.965 174.690 176.870 -0.359 0.000 1.093 8 L CA -2.338 52.135 54.840 -0.613 0.000 0.801 8 L CB -0.120 41.322 42.059 -1.027 0.000 1.191 8 L HN 0.342 nan 8.230 nan 0.000 0.459 9 P HA 0.067 nan 4.420 nan 0.000 0.264 9 P C -0.968 176.234 177.300 -0.163 0.000 1.183 9 P CA -0.170 62.832 63.100 -0.163 0.000 0.763 9 P CB 0.309 31.947 31.700 -0.103 0.000 0.807 10 A N 3.650 126.418 122.820 -0.087 0.000 2.498 10 A HA 0.065 4.385 4.320 0.000 0.000 0.239 10 A C 0.777 178.334 177.584 -0.045 0.000 1.068 10 A CA 0.266 52.266 52.037 -0.063 0.000 0.766 10 A CB -1.119 17.860 19.000 -0.036 0.000 1.003 10 A HN 0.797 nan 8.150 nan 0.000 0.497 11 N N -0.936 117.747 118.700 -0.029 0.000 2.741 11 N HA -0.147 4.593 4.740 0.000 0.000 0.251 11 N C -0.472 175.038 175.510 -0.001 0.000 1.112 11 N CA 1.272 54.316 53.050 -0.009 0.000 0.750 11 N CB -1.469 37.014 38.487 -0.007 0.000 1.119 11 N HN 0.650 nan 8.380 nan 0.000 0.561 12 T N 0.469 115.020 114.554 -0.006 0.000 2.823 12 T HA 0.355 4.705 4.350 0.000 0.000 0.279 12 T C 0.370 175.115 174.700 0.074 0.000 0.998 12 T CA -0.693 61.412 62.100 0.008 0.000 0.994 12 T CB 1.560 70.399 68.868 -0.048 0.000 0.960 12 T HN 0.069 nan 8.240 nan 0.000 0.448 13 R N 2.054 122.592 120.500 0.063 0.000 2.590 13 R HA 0.471 4.811 4.340 0.000 0.000 0.274 13 R C -0.484 175.914 176.300 0.163 0.000 1.061 13 R CA -0.052 56.074 56.100 0.043 0.000 1.081 13 R CB 0.272 30.570 30.300 -0.004 0.000 0.984 13 R HN 0.651 nan 8.270 nan 0.000 0.448 14 F N -1.819 118.133 119.950 0.004 0.000 2.613 14 F HA 0.665 5.192 4.527 -0.000 0.000 0.314 14 F C -0.123 175.720 175.800 0.073 0.000 1.075 14 F CA -1.363 56.676 58.000 0.065 0.000 0.945 14 F CB 1.130 40.144 39.000 0.024 0.000 1.310 14 F HN 0.471 nan 8.300 nan 0.000 0.467 15 G N 0.724 109.654 108.800 0.218 0.000 2.400 15 G HA2 0.545 4.505 3.960 0.000 0.000 0.301 15 G HA3 0.545 4.505 3.960 0.000 0.000 0.301 15 G C -1.805 173.265 174.900 0.284 0.000 1.154 15 G CA -0.929 44.243 45.100 0.120 0.000 0.852 15 G HN 1.007 nan 8.290 nan 0.000 0.511 16 V N 1.387 121.433 119.914 0.219 0.000 2.686 16 V HA 0.826 4.946 4.120 0.000 0.000 0.306 16 V C -0.623 175.632 176.094 0.269 0.000 1.065 16 V CA -0.344 62.156 62.300 0.332 0.000 0.894 16 V CB 2.203 34.282 31.823 0.427 0.000 1.004 16 V HN 0.859 nan 8.190 nan 0.000 0.424 17 T N 5.761 120.432 114.554 0.195 0.000 2.916 17 T HA 0.822 5.172 4.350 0.000 0.000 0.298 17 T C -0.666 173.969 174.700 -0.109 0.000 1.031 17 T CA -0.043 62.009 62.100 -0.080 0.000 0.993 17 T CB 1.641 70.429 68.868 -0.133 0.000 1.045 17 T HN 1.187 nan 8.240 nan 0.000 0.454 18 A N 2.662 125.279 122.820 -0.339 0.000 2.365 18 A HA 0.924 5.244 4.320 0.000 0.000 0.318 18 A C -1.378 175.932 177.584 -0.456 0.000 1.091 18 A CA -0.678 51.268 52.037 -0.151 0.000 0.763 18 A CB 0.766 19.867 19.000 0.168 0.000 1.248 18 A HN 0.700 nan 8.150 nan 0.000 0.442 19 F N 0.809 120.790 119.950 0.053 0.000 2.532 19 F HA 0.703 5.230 4.527 0.000 0.000 0.321 19 F C 0.589 176.414 175.800 0.040 0.000 1.089 19 F CA -0.490 57.528 58.000 0.030 0.000 0.926 19 F CB 2.446 41.464 39.000 0.030 0.000 1.168 19 F HN 0.703 nan 8.300 nan 0.000 0.459 20 A N 2.118 125.055 122.820 0.195 0.000 2.342 20 A HA 0.711 5.031 4.320 0.000 0.000 0.323 20 A C -0.732 176.915 177.584 0.104 0.000 1.125 20 A CA -0.658 51.453 52.037 0.124 0.000 0.785 20 A CB 0.745 19.791 19.000 0.077 0.000 1.221 20 A HN 0.801 nan 8.150 nan 0.000 0.463 21 N N 1.206 119.952 118.700 0.078 0.000 2.716 21 N HA 0.321 5.061 4.740 0.000 0.000 0.245 21 N C -1.354 174.175 175.510 0.031 0.000 1.495 21 N CA 0.029 53.110 53.050 0.052 0.000 0.759 21 N CB 1.431 39.946 38.487 0.047 0.000 1.261 21 N HN 0.604 nan 8.380 nan 0.000 0.515 22 S N -0.614 115.102 115.700 0.027 0.000 2.565 22 S HA 0.192 4.662 4.470 0.000 0.000 0.274 22 S C 0.857 175.465 174.600 0.014 0.000 1.144 22 S CA -0.332 57.876 58.200 0.014 0.000 0.849 22 S CB 0.888 64.094 63.200 0.010 0.000 1.103 22 S HN 0.269 nan 8.310 nan 0.000 0.455 23 S N 1.858 117.562 115.700 0.007 0.000 2.447 23 S HA 0.193 4.663 4.470 0.000 0.000 0.233 23 S C 1.030 175.635 174.600 0.008 0.000 1.006 23 S CA 0.576 58.780 58.200 0.007 0.000 0.957 23 S CB -0.730 62.473 63.200 0.004 0.000 0.773 23 S HN 1.147 nan 8.310 nan 0.000 0.507 24 G N 0.965 109.770 108.800 0.007 0.000 2.395 24 G HA2 0.464 4.424 3.960 0.000 0.000 0.283 24 G HA3 0.464 4.424 3.960 0.000 0.000 0.283 24 G C -0.558 174.351 174.900 0.016 0.000 1.178 24 G CA -0.562 44.543 45.100 0.009 0.000 0.837 24 G HN 0.219 nan 8.290 nan 0.000 0.518 25 T N 3.126 117.690 114.554 0.017 0.000 2.817 25 T HA 0.145 4.495 4.350 0.000 0.000 0.295 25 T C 0.296 175.013 174.700 0.029 0.000 0.958 25 T CA 0.031 62.145 62.100 0.024 0.000 1.157 25 T CB 0.691 69.572 68.868 0.021 0.000 0.898 25 T HN 0.394 nan 8.240 nan 0.000 0.536 26 Q N 2.422 122.246 119.800 0.040 0.000 2.259 26 Q HA 0.397 4.737 4.340 0.000 0.000 0.246 26 Q C -0.153 175.883 176.000 0.059 0.000 0.920 26 Q CA -0.120 55.714 55.803 0.051 0.000 0.895 26 Q CB 1.409 30.188 28.738 0.067 0.000 1.220 26 Q HN 0.546 nan 8.270 nan 0.000 0.439 27 T N 1.311 115.898 114.554 0.055 0.000 2.840 27 T HA 0.449 4.799 4.350 0.000 0.000 0.287 27 T C -0.524 174.210 174.700 0.056 0.000 0.991 27 T CA -0.468 61.665 62.100 0.056 0.000 0.964 27 T CB 1.233 70.121 68.868 0.034 0.000 0.954 27 T HN 0.218 nan 8.240 nan 0.000 0.438 28 V N 4.975 124.931 119.914 0.070 0.000 2.384 28 V HA 0.467 4.588 4.120 0.000 0.000 0.287 28 V C -0.229 175.831 176.094 -0.057 0.000 1.020 28 V CA -0.985 61.346 62.300 0.051 0.000 0.850 28 V CB 1.478 33.389 31.823 0.148 0.000 0.987 28 V HN 0.764 nan 8.190 nan 0.000 0.436 29 N N 3.169 121.840 118.700 -0.049 0.000 2.399 29 N HA 0.571 5.311 4.740 0.000 0.000 0.295 29 N C -0.997 174.467 175.510 -0.075 0.000 1.048 29 N CA -0.322 52.674 53.050 -0.091 0.000 0.886 29 N CB 2.568 41.026 38.487 -0.048 0.000 1.185 29 N HN 0.372 nan 8.380 nan 0.000 0.487 30 V N 3.185 123.028 119.914 -0.118 0.000 2.378 30 V HA 0.405 4.525 4.120 0.000 0.000 0.288 30 V C -0.314 175.775 176.094 -0.007 0.000 1.016 30 V CA -0.735 61.544 62.300 -0.035 0.000 0.840 30 V CB 1.245 33.043 31.823 -0.041 0.000 0.994 30 V HN 0.406 nan 8.190 nan 0.000 0.431 31 L N 5.761 126.997 121.223 0.022 0.000 2.307 31 L HA 0.640 4.980 4.340 0.000 0.000 0.284 31 L C -0.169 176.726 176.870 0.041 0.000 1.023 31 L CA -0.197 54.653 54.840 0.016 0.000 0.810 31 L CB 1.894 43.953 42.059 0.000 0.000 1.231 31 L HN 0.381 nan 8.230 nan 0.000 0.423 32 V N 3.148 123.087 119.914 0.043 0.000 2.448 32 V HA 0.367 4.487 4.120 0.000 0.000 0.295 32 V C 0.371 176.476 176.094 0.018 0.000 1.025 32 V CA -0.797 61.533 62.300 0.051 0.000 0.859 32 V CB 1.402 33.285 31.823 0.100 0.000 0.988 32 V HN 0.852 nan 8.190 nan 0.000 0.431 33 N N 4.173 122.873 118.700 0.001 0.000 2.714 33 N HA -0.255 4.485 4.740 0.000 0.000 0.252 33 N C 0.543 176.048 175.510 -0.008 0.000 1.014 33 N CA 1.337 54.382 53.050 -0.008 0.000 0.735 33 N CB -1.213 37.270 38.487 -0.006 0.000 0.924 33 N HN 1.042 nan 8.380 nan 0.000 0.540 34 N N -2.124 116.570 118.700 -0.009 0.000 2.878 34 N HA -0.222 4.518 4.740 0.000 0.000 0.247 34 N C -1.183 174.321 175.510 -0.009 0.000 1.021 34 N CA 1.353 54.396 53.050 -0.011 0.000 0.873 34 N CB -0.721 37.758 38.487 -0.014 0.000 1.128 34 N HN 0.688 nan 8.380 nan 0.000 0.571 35 E N 0.142 120.339 120.200 -0.005 0.000 2.222 35 E HA 0.277 4.627 4.350 0.000 0.000 0.267 35 E C -0.639 175.956 176.600 -0.009 0.000 0.884 35 E CA -0.682 55.713 56.400 -0.007 0.000 0.764 35 E CB 1.384 31.080 29.700 -0.006 0.000 1.169 35 E HN -0.011 nan 8.360 nan 0.000 0.413 36 T N 1.844 116.388 114.554 -0.017 0.000 2.871 36 T HA 0.099 4.449 4.350 0.000 0.000 0.296 36 T C 0.699 175.380 174.700 -0.031 0.000 0.998 36 T CA 0.302 62.385 62.100 -0.028 0.000 1.162 36 T CB 0.680 69.527 68.868 -0.035 0.000 0.947 36 T HN 0.623 nan 8.240 nan 0.000 0.536 37 A N 2.525 125.322 122.820 -0.039 0.000 2.211 37 A HA 0.739 5.059 4.320 0.000 0.000 0.208 37 A C 0.902 178.436 177.584 -0.084 0.000 1.250 37 A CA 0.370 52.382 52.037 -0.041 0.000 0.935 37 A CB 0.529 19.525 19.000 -0.007 0.000 0.982 37 A HN 0.985 nan 8.150 nan 0.000 0.490 38 A N -1.196 121.536 122.820 -0.148 0.000 2.574 38 A HA 0.671 4.991 4.320 0.000 0.000 0.297 38 A C -0.839 176.516 177.584 -0.381 0.000 1.062 38 A CA -0.254 51.618 52.037 -0.275 0.000 0.686 38 A CB 0.922 19.679 19.000 -0.405 0.000 1.285 38 A HN 0.147 nan 8.150 nan 0.000 0.403 39 T N 1.607 115.934 114.554 -0.379 0.000 2.921 39 T HA 0.681 5.031 4.350 0.000 0.000 0.297 39 T C -1.369 173.222 174.700 -0.182 0.000 1.013 39 T CA -0.083 61.838 62.100 -0.298 0.000 0.990 39 T CB 0.492 69.298 68.868 -0.104 0.000 1.023 39 T HN 0.384 nan 8.240 nan 0.000 0.447 40 F N 1.176 121.130 119.950 0.006 0.000 2.561 40 F HA 0.852 5.379 4.527 0.000 0.000 0.321 40 F C 0.583 176.383 175.800 0.001 0.000 1.065 40 F CA -1.246 56.752 58.000 -0.004 0.000 0.934 40 F CB 2.155 41.147 39.000 -0.014 0.000 1.215 40 F HN 0.500 nan 8.300 nan 0.000 0.471 41 S N -0.001 115.820 115.700 0.201 0.000 2.537 41 S HA 0.890 5.360 4.470 0.000 0.000 0.270 41 S C -0.724 173.917 174.600 0.068 0.000 1.142 41 S CA 0.049 58.314 58.200 0.109 0.000 0.870 41 S CB 1.737 64.982 63.200 0.076 0.000 1.112 41 S HN 1.339 nan 8.310 nan 0.000 0.466 42 G N 1.728 110.559 108.800 0.051 0.000 2.342 42 G HA2 0.486 4.446 3.960 0.000 0.000 0.297 42 G HA3 0.486 4.446 3.960 0.000 0.000 0.297 42 G C -2.378 172.541 174.900 0.031 0.000 1.313 42 G CA -0.361 44.757 45.100 0.031 0.000 0.830 42 G HN 0.646 nan 8.290 nan 0.000 0.506 43 Q N 0.115 119.930 119.800 0.024 0.000 2.275 43 Q HA 0.632 4.972 4.340 0.000 0.000 0.258 43 Q C -1.539 174.475 176.000 0.024 0.000 0.960 43 Q CA -0.515 55.303 55.803 0.025 0.000 0.801 43 Q CB 1.581 30.330 28.738 0.020 0.000 1.302 43 Q HN 1.073 nan 8.270 nan 0.000 0.433 44 S N 1.679 117.397 115.700 0.030 0.000 2.535 44 S HA 0.519 4.989 4.470 0.000 0.000 0.272 44 S C -0.274 174.346 174.600 0.034 0.000 1.149 44 S CA 0.018 58.237 58.200 0.031 0.000 0.888 44 S CB 1.276 64.499 63.200 0.039 0.000 1.110 44 S HN 0.576 nan 8.310 nan 0.000 0.463 45 T N 0.787 115.358 114.554 0.028 0.000 3.248 45 T HA 0.367 4.717 4.350 0.000 0.000 0.271 45 T C 0.165 174.881 174.700 0.027 0.000 1.005 45 T CA -0.317 61.799 62.100 0.026 0.000 0.902 45 T CB -0.555 68.323 68.868 0.017 0.000 1.102 45 T HN 0.424 nan 8.240 nan 0.000 0.548 46 N N 1.505 120.227 118.700 0.036 0.000 2.547 46 N HA 0.191 4.931 4.740 0.000 0.000 0.285 46 N C -0.038 175.506 175.510 0.056 0.000 1.600 46 N CA -0.242 52.829 53.050 0.035 0.000 0.872 46 N CB -0.226 38.277 38.487 0.027 0.000 1.412 46 N HN 0.208 nan 8.380 nan 0.000 0.489 47 N N -0.444 118.304 118.700 0.081 0.000 2.776 47 N HA -0.185 4.555 4.740 0.000 0.000 0.250 47 N C -0.636 174.999 175.510 0.209 0.000 1.112 47 N CA 0.799 53.937 53.050 0.146 0.000 0.733 47 N CB -1.303 37.236 38.487 0.086 0.000 1.097 47 N HN 0.488 nan 8.380 nan 0.000 0.558 48 A N -0.488 122.406 122.820 0.123 0.000 2.531 48 A HA 0.332 4.652 4.320 0.000 0.000 0.236 48 A C 0.712 178.318 177.584 0.036 0.000 1.062 48 A CA 0.219 52.300 52.037 0.073 0.000 0.760 48 A CB 0.489 19.506 19.000 0.029 0.000 0.995 48 A HN 0.360 nan 8.150 nan 0.000 0.501 49 V N 5.205 125.083 119.914 -0.060 0.000 2.276 49 V HA 0.036 4.156 4.120 0.000 0.000 0.249 49 V C 1.388 177.317 176.094 -0.275 0.000 1.160 49 V CA 0.627 62.751 62.300 -0.294 0.000 1.042 49 V CB -0.743 30.899 31.823 -0.301 0.000 1.224 49 V HN 0.816 nan 8.190 nan 0.000 0.496 50 I N 1.037 121.455 120.570 -0.253 0.000 2.830 50 I HA 0.394 4.564 4.170 0.000 0.000 0.263 50 I C 0.911 176.824 176.117 -0.340 0.000 1.230 50 I CA 0.804 61.991 61.300 -0.188 0.000 1.480 50 I CB -0.008 37.954 38.000 -0.063 0.000 1.095 50 I HN 0.550 nan 8.210 nan 0.000 0.455 51 G N -0.295 108.097 108.800 -0.681 0.000 2.702 51 G HA2 0.495 4.455 3.960 0.000 0.000 0.296 51 G HA3 0.495 4.455 3.960 0.000 0.000 0.296 51 G C -1.443 172.652 174.900 -1.342 0.000 1.463 51 G CA -0.214 44.095 45.100 -1.319 0.000 0.890 51 G HN 0.016 nan 8.290 nan 0.000 0.534 52 T N -0.473 113.524 114.554 -0.929 0.000 3.041 52 T HA 0.718 5.068 4.350 0.000 0.000 0.321 52 T C -1.170 173.437 174.700 -0.155 0.000 1.184 52 T CA -0.393 61.435 62.100 -0.453 0.000 1.050 52 T CB 1.899 70.597 68.868 -0.282 0.000 1.159 52 T HN 0.873 nan 8.240 nan 0.000 0.469 53 Q N 2.522 122.354 119.800 0.054 0.000 2.472 53 Q HA 0.671 5.011 4.340 0.000 0.000 0.281 53 Q C -1.986 174.004 176.000 -0.016 0.000 0.997 53 Q CA -0.779 55.074 55.803 0.084 0.000 0.828 53 Q CB 2.234 31.124 28.738 0.253 0.000 1.443 53 Q HN 0.545 nan 8.270 nan 0.000 0.390 54 V N 3.843 123.706 119.914 -0.084 0.000 2.427 54 V HA 0.552 4.672 4.120 0.000 0.000 0.286 54 V C -0.339 175.580 176.094 -0.292 0.000 1.034 54 V CA -0.378 61.808 62.300 -0.190 0.000 0.893 54 V CB 1.207 32.959 31.823 -0.118 0.000 0.982 54 V HN 0.652 nan 8.190 nan 0.000 0.452 55 L N 3.561 124.417 121.223 -0.612 0.000 2.309 55 L HA 0.626 4.966 4.340 0.000 0.000 0.261 55 L C -0.239 176.309 176.870 -0.537 0.000 1.021 55 L CA -0.733 53.747 54.840 -0.600 0.000 0.823 55 L CB 2.205 43.810 42.059 -0.758 0.000 1.366 55 L HN 0.525 nan 8.230 nan 0.000 0.423 56 N N -0.188 118.394 118.700 -0.196 0.000 2.421 56 N HA 0.109 4.849 4.740 0.000 0.000 0.285 56 N C 0.649 176.270 175.510 0.185 0.000 1.027 56 N CA -0.054 52.992 53.050 -0.005 0.000 0.918 56 N CB 2.013 40.494 38.487 -0.010 0.000 1.152 56 N HN 0.702 nan 8.380 nan 0.000 0.485 57 S N 1.966 117.833 115.700 0.277 0.000 2.507 57 S HA 0.084 4.554 4.470 0.000 0.000 0.235 57 S C 1.150 175.778 174.600 0.047 0.000 0.988 57 S CA 0.573 58.876 58.200 0.171 0.000 0.944 57 S CB -0.657 62.501 63.200 -0.071 0.000 0.762 57 S HN 1.009 nan 8.310 nan 0.000 0.526 58 G N 1.190 110.012 108.800 0.037 0.000 2.750 58 G HA2 -0.279 3.682 3.960 0.000 0.000 0.228 58 G HA3 -0.279 3.682 3.960 0.000 0.000 0.228 58 G C 0.688 175.583 174.900 -0.009 0.000 1.367 58 G CA 0.441 45.548 45.100 0.011 0.000 0.871 58 G HN 1.215 nan 8.290 nan 0.000 0.560 59 S N -1.060 114.634 115.700 -0.009 0.000 2.399 59 S HA -0.061 4.409 4.470 0.000 0.000 0.231 59 S C 2.448 177.036 174.600 -0.021 0.000 1.022 59 S CA 2.330 60.522 58.200 -0.014 0.000 0.983 59 S CB -0.370 62.824 63.200 -0.010 0.000 0.803 59 S HN 2.242 nan 8.310 nan 0.000 0.480 60 S N 0.135 115.821 115.700 -0.024 0.000 2.492 60 S HA 0.451 4.921 4.470 0.000 0.000 0.218 60 S C 1.782 176.352 174.600 -0.050 0.000 1.016 60 S CA 0.621 58.802 58.200 -0.031 0.000 0.916 60 S CB -0.557 62.627 63.200 -0.027 0.000 0.791 60 S HN 1.445 nan 8.310 nan 0.000 0.513 61 G N 1.587 110.348 108.800 -0.066 0.000 2.189 61 G HA2 -0.339 3.621 3.960 0.000 0.000 0.267 61 G HA3 -0.339 3.621 3.960 0.000 0.000 0.267 61 G C 0.005 174.821 174.900 -0.139 0.000 0.975 61 G CA 0.574 45.602 45.100 -0.121 0.000 0.644 61 G HN 0.762 nan 8.290 nan 0.000 0.537 62 K N 0.556 120.904 120.400 -0.085 0.000 2.349 62 K HA 0.509 4.829 4.320 0.000 0.000 0.288 62 K C -0.326 176.229 176.600 -0.076 0.000 1.058 62 K CA -0.349 55.894 56.287 -0.075 0.000 0.953 62 K CB 0.711 33.182 32.500 -0.049 0.000 0.997 62 K HN 0.053 nan 8.250 nan 0.000 0.477 63 V N 4.813 124.677 119.914 -0.083 0.000 2.588 63 V HA 0.269 4.389 4.120 0.000 0.000 0.304 63 V C -0.733 175.369 176.094 0.014 0.000 1.042 63 V CA -0.802 61.465 62.300 -0.055 0.000 0.877 63 V CB 1.576 33.261 31.823 -0.231 0.000 0.996 63 V HN 0.829 nan 8.190 nan 0.000 0.425 64 Q N 3.118 122.931 119.800 0.020 0.000 2.337 64 Q HA 0.729 5.069 4.340 0.000 0.000 0.270 64 Q C -1.889 174.141 176.000 0.050 0.000 1.043 64 Q CA -0.495 55.306 55.803 -0.004 0.000 0.794 64 Q CB 2.456 31.172 28.738 -0.037 0.000 1.281 64 Q HN 0.571 nan 8.270 nan 0.000 0.446 65 V N 4.050 124.007 119.914 0.072 0.000 2.435 65 V HA 0.407 4.527 4.120 0.000 0.000 0.290 65 V C -0.506 175.622 176.094 0.056 0.000 1.030 65 V CA -0.497 61.864 62.300 0.102 0.000 0.881 65 V CB 1.607 33.552 31.823 0.203 0.000 0.983 65 V HN 0.804 nan 8.190 nan 0.000 0.445 66 Q N 3.064 122.889 119.800 0.042 0.000 2.375 66 Q HA 0.747 5.087 4.340 0.000 0.000 0.271 66 Q C -1.575 174.450 176.000 0.041 0.000 1.074 66 Q CA -0.714 55.108 55.803 0.031 0.000 0.808 66 Q CB 3.093 31.838 28.738 0.011 0.000 1.327 66 Q HN 0.542 nan 8.270 nan 0.000 0.441 67 V N 1.390 121.332 119.914 0.047 0.000 2.656 67 V HA 0.647 4.767 4.120 0.000 0.000 0.307 67 V C -0.561 175.554 176.094 0.035 0.000 1.051 67 V CA -0.568 61.763 62.300 0.051 0.000 0.893 67 V CB 1.925 33.790 31.823 0.070 0.000 0.999 67 V HN 0.932 nan 8.190 nan 0.000 0.426 68 S N 2.877 118.595 115.700 0.030 0.000 2.564 68 S HA 0.885 5.355 4.470 0.000 0.000 0.274 68 S C -1.327 173.285 174.600 0.020 0.000 1.124 68 S CA -0.779 57.433 58.200 0.020 0.000 0.869 68 S CB 2.154 65.363 63.200 0.014 0.000 1.105 68 S HN 0.490 nan 8.310 nan 0.000 0.472 69 V N 2.718 122.640 119.914 0.013 0.000 2.525 69 V HA 0.488 4.608 4.120 0.000 0.000 0.299 69 V C -0.486 175.612 176.094 0.008 0.000 1.034 69 V CA -0.898 61.409 62.300 0.011 0.000 0.863 69 V CB 1.054 32.881 31.823 0.005 0.000 0.999 69 V HN 1.047 nan 8.190 nan 0.000 0.423 70 N N 3.965 122.671 118.700 0.009 0.000 2.716 70 N HA -0.230 4.510 4.740 0.000 0.000 0.250 70 N C 1.214 176.728 175.510 0.006 0.000 1.033 70 N CA 1.525 54.579 53.050 0.007 0.000 0.727 70 N CB -0.999 37.491 38.487 0.005 0.000 0.950 70 N HN 1.595 nan 8.380 nan 0.000 0.541 71 G N -1.436 107.368 108.800 0.007 0.000 2.179 71 G HA2 -0.354 3.606 3.960 0.000 0.000 0.260 71 G HA3 -0.354 3.606 3.960 0.000 0.000 0.260 71 G C 0.002 174.905 174.900 0.005 0.000 0.977 71 G CA 0.410 45.513 45.100 0.005 0.000 0.641 71 G HN 0.407 nan 8.290 nan 0.000 0.533 72 R N 0.763 121.266 120.500 0.005 0.000 2.294 72 R HA 0.456 4.796 4.340 0.000 0.000 0.319 72 R C -2.674 173.629 176.300 0.005 0.000 0.984 72 R CA -2.240 53.863 56.100 0.003 0.000 0.861 72 R CB 0.941 31.241 30.300 0.001 0.000 1.104 72 R HN 0.123 nan 8.270 nan 0.000 0.451 73 P HA 0.076 nan 4.420 nan 0.000 0.267 73 P C -0.405 176.902 177.300 0.011 0.000 1.205 73 P CA 0.227 63.334 63.100 0.011 0.000 0.765 73 P CB 0.667 32.374 31.700 0.012 0.000 0.828 74 S N 1.547 117.255 115.700 0.014 0.000 2.601 74 S HA 0.137 4.607 4.470 0.000 0.000 0.271 74 S C 0.016 174.635 174.600 0.032 0.000 1.305 74 S CA -0.303 57.901 58.200 0.007 0.000 1.022 74 S CB 0.205 63.408 63.200 0.005 0.000 0.940 74 S HN 0.465 nan 8.310 nan 0.000 0.525 75 D N 1.310 121.730 120.400 0.034 0.000 2.351 75 D HA 0.313 4.953 4.640 0.000 0.000 0.251 75 D C -0.730 175.693 176.300 0.206 0.000 1.137 75 D CA 0.003 54.073 54.000 0.116 0.000 0.879 75 D CB 0.310 41.209 40.800 0.165 0.000 1.181 75 D HN 0.274 nan 8.370 nan 0.000 0.448 76 L N 3.339 124.669 121.223 0.180 0.000 2.331 76 L HA 0.624 4.964 4.340 0.000 0.000 0.275 76 L C -0.231 176.731 176.870 0.154 0.000 1.022 76 L CA -1.281 53.669 54.840 0.183 0.000 0.812 76 L CB 1.644 43.765 42.059 0.105 0.000 1.257 76 L HN 0.262 nan 8.230 nan 0.000 0.435 77 V N -0.801 119.200 119.914 0.146 0.000 2.914 77 V HA 0.973 5.093 4.120 0.000 0.000 0.314 77 V C -0.353 175.801 176.094 0.100 0.000 1.084 77 V CA -0.453 61.875 62.300 0.047 0.000 0.963 77 V CB 1.706 33.481 31.823 -0.080 0.000 1.025 77 V HN 0.918 nan 8.190 nan 0.000 0.432 78 S N 1.215 116.970 115.700 0.092 0.000 2.588 78 S HA 1.008 5.479 4.470 0.000 0.000 0.269 78 S C -0.640 174.073 174.600 0.189 0.000 1.157 78 S CA -0.221 58.096 58.200 0.194 0.000 0.824 78 S CB 1.471 64.815 63.200 0.240 0.000 1.126 78 S HN 2.652 nan 8.310 nan 0.000 0.464 79 A N 0.552 123.538 122.820 0.278 0.000 2.601 79 A HA 0.800 5.120 4.320 0.000 0.000 0.291 79 A C -1.669 176.064 177.584 0.248 0.000 1.075 79 A CA -0.681 51.493 52.037 0.228 0.000 0.671 79 A CB 1.586 20.652 19.000 0.109 0.000 1.277 79 A HN 0.992 nan 8.150 nan 0.000 0.417 80 Q N 0.417 120.335 119.800 0.196 0.000 2.337 80 Q HA 0.688 5.028 4.340 0.000 0.000 0.266 80 Q C -1.953 174.082 176.000 0.058 0.000 1.023 80 Q CA -0.642 55.223 55.803 0.103 0.000 0.829 80 Q CB 2.157 30.996 28.738 0.168 0.000 1.306 80 Q HN 1.123 nan 8.270 nan 0.000 0.449 81 V N 5.701 125.632 119.914 0.028 0.000 2.709 81 V HA 0.607 4.727 4.120 0.000 0.000 0.308 81 V C -1.282 174.824 176.094 0.021 0.000 1.062 81 V CA -0.629 61.685 62.300 0.024 0.000 0.901 81 V CB 1.870 33.693 31.823 0.001 0.000 1.003 81 V HN 0.802 nan 8.190 nan 0.000 0.425 82 I N 6.843 127.411 120.570 -0.002 0.000 2.433 82 I HA 0.495 4.665 4.170 0.000 0.000 0.292 82 I C -0.739 175.378 176.117 -0.002 0.000 1.001 82 I CA -0.629 60.651 61.300 -0.035 0.000 1.119 82 I CB 1.829 39.796 38.000 -0.054 0.000 1.289 82 I HN 0.341 nan 8.210 nan 0.000 0.438 83 L N 4.368 125.596 121.223 0.009 0.000 2.334 83 L HA 0.359 4.699 4.340 0.000 0.000 0.276 83 L C 1.017 177.884 176.870 -0.004 0.000 1.014 83 L CA -0.585 54.266 54.840 0.019 0.000 0.815 83 L CB 1.717 43.818 42.059 0.069 0.000 1.268 83 L HN 0.754 nan 8.230 nan 0.000 0.428 84 T N 2.142 116.695 114.554 -0.002 0.000 3.799 84 T HA -0.267 4.083 4.350 0.000 0.000 0.358 84 T C 0.912 175.606 174.700 -0.010 0.000 0.759 84 T CA 1.270 63.367 62.100 -0.005 0.000 1.869 84 T CB -1.222 67.644 68.868 -0.003 0.000 1.837 84 T HN 0.880 nan 8.240 nan 0.000 0.762 85 N N -0.283 118.410 118.700 -0.012 0.000 2.714 85 N HA -0.173 4.567 4.740 0.000 0.000 0.250 85 N C 0.372 175.872 175.510 -0.017 0.000 1.117 85 N CA 1.996 55.040 53.050 -0.010 0.000 0.719 85 N CB -0.621 37.866 38.487 0.000 0.000 1.081 85 N HN 0.839 nan 8.380 nan 0.000 0.557 86 E N -1.527 118.646 120.200 -0.044 0.000 2.586 86 E HA 0.077 4.427 4.350 0.000 0.000 0.225 86 E C -0.762 175.751 176.600 -0.145 0.000 1.064 86 E CA -0.197 56.167 56.400 -0.059 0.000 1.695 86 E CB -0.214 29.466 29.700 -0.034 0.000 2.917 86 E HN 0.190 nan 8.360 nan 0.000 1.096 87 L N 3.227 124.351 121.223 -0.166 0.000 2.264 87 L HA 0.431 4.771 4.340 0.000 0.000 0.289 87 L C -0.771 175.829 176.870 -0.449 0.000 1.044 87 L CA -0.085 54.581 54.840 -0.290 0.000 0.807 87 L CB 0.814 42.781 42.059 -0.154 0.000 1.192 87 L HN -0.040 nan 8.230 nan 0.000 0.425 88 N N 5.203 123.378 118.700 -0.876 0.000 2.362 88 N HA 0.459 5.200 4.740 0.000 0.000 0.298 88 N C -1.530 173.258 175.510 -1.203 0.000 1.048 88 N CA -0.269 52.104 53.050 -1.127 0.000 0.858 88 N CB 1.548 38.712 38.487 -2.206 0.000 1.218 88 N HN 0.364 nan 8.380 nan 0.000 0.488 89 F N 0.700 120.317 119.950 -0.555 0.000 2.518 89 F HA 0.514 5.041 4.527 0.000 0.000 0.323 89 F C 0.139 175.749 175.800 -0.316 0.000 1.129 89 F CA -0.941 56.855 58.000 -0.341 0.000 0.920 89 F CB 1.741 40.630 39.000 -0.186 0.000 1.160 89 F HN 0.337 nan 8.300 nan 0.000 0.440 90 A N 5.058 127.792 122.820 -0.143 0.000 2.303 90 A HA 0.877 5.197 4.320 0.000 0.000 0.320 90 A C -1.138 176.295 177.584 -0.253 0.000 1.192 90 A CA -0.557 51.188 52.037 -0.486 0.000 0.821 90 A CB 0.632 18.910 19.000 -1.203 0.000 1.188 90 A HN 0.803 nan 8.150 nan 0.000 0.492 91 L N 2.809 123.998 121.223 -0.056 0.000 2.365 91 L HA 0.713 5.053 4.340 0.000 0.000 0.273 91 L C -0.913 176.107 176.870 0.250 0.000 1.000 91 L CA -0.936 53.973 54.840 0.115 0.000 0.819 91 L CB 2.071 44.181 42.059 0.086 0.000 1.284 91 L HN 0.407 nan 8.230 nan 0.000 0.418 92 V N 1.283 121.345 119.914 0.247 0.000 2.638 92 V HA 0.775 4.896 4.120 0.000 0.000 0.306 92 V C 0.192 176.413 176.094 0.211 0.000 1.052 92 V CA -0.471 61.987 62.300 0.264 0.000 0.885 92 V CB 1.910 33.912 31.823 0.299 0.000 0.999 92 V HN 0.882 nan 8.190 nan 0.000 0.424 93 G N 2.158 111.079 108.800 0.202 0.000 2.511 93 G HA2 0.841 4.801 3.960 0.000 0.000 0.318 93 G HA3 0.841 4.801 3.960 0.000 0.000 0.318 93 G C -0.692 174.368 174.900 0.267 0.000 1.210 93 G CA -0.334 44.899 45.100 0.222 0.000 0.969 93 G HN 1.067 nan 8.290 nan 0.000 0.484 94 S N -0.804 115.032 115.700 0.228 0.000 2.537 94 S HA 0.660 5.130 4.470 0.000 0.000 0.270 94 S C -1.514 173.021 174.600 -0.109 0.000 1.142 94 S CA -0.874 57.405 58.200 0.132 0.000 0.870 94 S CB 2.517 65.775 63.200 0.096 0.000 1.112 94 S HN 0.697 nan 8.310 nan 0.000 0.466 95 E N 0.727 120.735 120.200 -0.321 0.000 2.224 95 E HA 0.490 4.840 4.350 0.000 0.000 0.265 95 E C -0.693 175.762 176.600 -0.242 0.000 0.878 95 E CA -0.554 55.532 56.400 -0.524 0.000 0.759 95 E CB 1.469 30.423 29.700 -1.244 0.000 1.164 95 E HN 0.709 nan 8.360 nan 0.000 0.414 96 D N 2.341 122.645 120.400 -0.159 0.000 2.398 96 D HA 0.257 4.897 4.640 0.000 0.000 0.210 96 D C 0.695 176.951 176.300 -0.072 0.000 1.094 96 D CA 0.130 54.081 54.000 -0.083 0.000 0.839 96 D CB 0.596 41.369 40.800 -0.045 0.000 0.963 96 D HN 0.395 nan 8.370 nan 0.000 0.506 97 G N -0.454 108.287 108.800 -0.098 0.000 3.137 97 G HA2 0.405 4.366 3.960 0.000 0.000 0.196 97 G HA3 0.405 4.366 3.960 0.000 0.000 0.196 97 G C 0.318 175.179 174.900 -0.065 0.000 1.135 97 G CA 0.051 45.112 45.100 -0.065 0.000 0.803 97 G HN 0.125 nan 8.290 nan 0.000 0.619 98 T N -2.051 112.477 114.554 -0.044 0.000 3.043 98 T HA 0.150 4.500 4.350 0.000 0.000 0.272 98 T C 1.008 175.699 174.700 -0.015 0.000 0.990 98 T CA 1.104 63.189 62.100 -0.024 0.000 0.897 98 T CB 0.464 69.326 68.868 -0.010 0.000 1.111 98 T HN 0.406 nan 8.240 nan 0.000 0.529 99 D N 1.472 121.856 120.400 -0.025 0.000 2.348 99 D HA -0.005 4.635 4.640 0.000 0.000 0.211 99 D C 0.351 176.661 176.300 0.016 0.000 0.998 99 D CA -0.026 53.972 54.000 -0.004 0.000 0.873 99 D CB -0.678 40.118 40.800 -0.006 0.000 0.925 99 D HN 0.218 nan 8.370 nan 0.000 0.524 100 N N 1.490 120.183 118.700 -0.012 0.000 2.735 100 N HA -0.157 4.583 4.740 0.000 0.000 0.248 100 N C 0.047 175.666 175.510 0.181 0.000 1.083 100 N CA 1.178 54.281 53.050 0.088 0.000 0.703 100 N CB -1.509 37.106 38.487 0.213 0.000 1.005 100 N HN 0.619 nan 8.380 nan 0.000 0.550 101 D N -1.415 119.020 120.400 0.058 0.000 2.323 101 D HA -0.101 4.539 4.640 0.000 0.000 0.209 101 D C 0.692 177.096 176.300 0.173 0.000 0.973 101 D CA 0.238 54.298 54.000 0.101 0.000 0.874 101 D CB -0.360 40.465 40.800 0.041 0.000 0.930 101 D HN 0.497 nan 8.370 nan 0.000 0.521 102 Y N 0.366 120.679 120.300 0.021 0.000 4.324 102 Y HA -0.288 4.262 4.550 -0.000 0.000 0.224 102 Y C 0.616 176.537 175.900 0.036 0.000 1.113 102 Y CA 0.855 58.973 58.100 0.029 0.000 1.887 102 Y CB -2.413 36.063 38.460 0.027 0.000 1.602 102 Y HN 0.369 nan 8.280 nan 0.000 0.654 103 N N -1.940 116.805 118.700 0.076 0.000 2.200 103 N HA 0.067 4.807 4.740 0.000 0.000 0.224 103 N C 0.625 176.171 175.510 0.060 0.000 1.179 103 N CA 0.520 53.614 53.050 0.074 0.000 0.877 103 N CB 0.201 38.718 38.487 0.050 0.000 1.072 103 N HN 0.220 nan 8.380 nan 0.000 0.519 104 D N 1.037 121.453 120.400 0.027 0.000 2.117 104 D HA 0.014 4.655 4.640 0.000 0.000 0.198 104 D C 0.212 176.549 176.300 0.063 0.000 0.982 104 D CA 1.108 55.122 54.000 0.022 0.000 0.828 104 D CB 0.159 40.946 40.800 -0.022 0.000 0.967 104 D HN 0.478 nan 8.370 nan 0.000 0.464 105 A N 0.528 123.398 122.820 0.085 0.000 2.356 105 A HA 0.550 4.870 4.320 0.000 0.000 0.310 105 A C -0.751 176.936 177.584 0.172 0.000 1.075 105 A CA -0.536 51.582 52.037 0.134 0.000 0.746 105 A CB 1.972 21.048 19.000 0.126 0.000 1.221 105 A HN -0.076 nan 8.150 nan 0.000 0.443 106 V N 2.819 122.875 119.914 0.237 0.000 2.459 106 V HA 0.558 4.678 4.120 0.000 0.000 0.295 106 V C -0.463 175.854 176.094 0.372 0.000 1.029 106 V CA -0.448 62.012 62.300 0.268 0.000 0.874 106 V CB 1.642 33.590 31.823 0.209 0.000 0.985 106 V HN 0.678 nan 8.190 nan 0.000 0.438 107 V N 5.325 125.426 119.914 0.312 0.000 2.588 107 V HA 0.566 4.686 4.120 0.000 0.000 0.304 107 V C -0.480 175.796 176.094 0.303 0.000 1.042 107 V CA -0.616 61.875 62.300 0.317 0.000 0.877 107 V CB 2.105 34.097 31.823 0.281 0.000 0.996 107 V HN 0.580 nan 8.190 nan 0.000 0.425 108 V N 6.095 126.207 119.914 0.330 0.000 2.487 108 V HA 0.546 4.666 4.120 0.000 0.000 0.298 108 V C -0.352 175.900 176.094 0.263 0.000 1.028 108 V CA -0.408 62.067 62.300 0.292 0.000 0.860 108 V CB 1.919 33.960 31.823 0.364 0.000 0.991 108 V HN 0.700 nan 8.190 nan 0.000 0.427 109 I N 6.159 126.849 120.570 0.199 0.000 2.404 109 I HA 0.509 4.679 4.170 0.000 0.000 0.293 109 I C -0.463 175.780 176.117 0.209 0.000 0.992 109 I CA -0.361 61.085 61.300 0.243 0.000 1.149 109 I CB 1.748 39.830 38.000 0.136 0.000 1.315 109 I HN 0.776 nan 8.210 nan 0.000 0.446 110 N N 6.529 125.375 118.700 0.244 0.000 2.225 110 N HA 0.540 5.280 4.740 0.000 0.000 0.298 110 N C -1.694 173.953 175.510 0.228 0.000 1.076 110 N CA -0.677 52.364 53.050 -0.015 0.000 0.792 110 N CB 2.424 40.788 38.487 -0.204 0.000 1.498 110 N HN 0.736 nan 8.380 nan 0.000 0.474 111 W N -0.115 121.073 121.300 -0.187 0.000 3.066 111 W HA 0.650 5.310 4.660 0.000 0.000 0.330 111 W C -3.135 173.296 176.519 -0.146 0.000 1.253 111 W CA -1.533 55.756 57.345 -0.094 0.000 1.187 111 W CB 0.363 29.819 29.460 -0.007 0.000 1.434 111 W HN 0.299 nan 8.180 nan 0.000 0.572 112 P HA 0.300 nan 4.420 nan 0.000 0.274 112 P C -0.589 176.771 177.300 0.100 0.000 1.256 112 P CA -0.016 63.210 63.100 0.210 0.000 0.795 112 P CB 1.670 33.452 31.700 0.138 0.000 1.038 113 L N -0.500 120.788 121.223 0.108 0.000 2.347 113 L HA 0.733 5.073 4.340 0.000 0.000 0.268 113 L C 1.070 177.963 176.870 0.038 0.000 1.019 113 L CA -0.416 54.459 54.840 0.059 0.000 0.806 113 L CB 0.742 42.835 42.059 0.058 0.000 1.339 113 L HN 0.763 nan 8.230 nan 0.000 0.463 114 G N 0.000 108.814 108.800 0.023 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