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 2jdp_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATQGVFTLPA NTRFGVTAFA NSAGTQTVNV 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 2.990 117.522 114.554 -0.037 0.000 2.934 2 T HA 0.399 4.748 4.350 -0.001 0.000 0.306 2 T C -0.142 174.513 174.700 -0.076 0.000 1.042 2 T CA 0.484 62.551 62.100 -0.054 0.000 1.145 2 T CB 0.064 68.894 68.868 -0.064 0.000 0.982 2 T HN 0.520 nan 8.240 nan 0.000 0.544 3 Q N 0.642 120.391 119.800 -0.084 0.000 2.423 3 Q HA 0.531 4.870 4.340 -0.001 0.000 0.278 3 Q C 0.862 176.763 176.000 -0.164 0.000 1.097 3 Q CA -0.419 55.320 55.803 -0.108 0.000 0.809 3 Q CB 2.084 30.802 28.738 -0.034 0.000 1.391 3 Q HN 0.976 nan 8.270 nan 0.000 0.428 4 G N 0.116 108.747 108.800 -0.282 0.000 2.143 4 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.249 4 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.249 4 G C -0.239 174.307 174.900 -0.590 0.000 0.981 4 G CA 0.286 45.195 45.100 -0.319 0.000 0.665 4 G HN 0.327 nan 8.290 nan 0.000 0.528 5 V N 0.452 119.897 119.914 -0.782 0.000 2.495 5 V HA 0.840 4.960 4.120 -0.001 0.000 0.298 5 V C -0.407 175.203 176.094 -0.807 0.000 1.031 5 V CA -0.691 61.258 62.300 -0.586 0.000 0.871 5 V CB 1.405 33.062 31.823 -0.277 0.000 0.988 5 V HN 0.240 nan 8.190 nan 0.000 0.432 6 F N 0.973 120.902 119.950 -0.034 0.000 2.569 6 F HA 0.526 5.052 4.527 -0.001 0.000 0.312 6 F C 0.365 176.110 175.800 -0.092 0.000 1.109 6 F CA -0.701 57.278 58.000 -0.036 0.000 0.919 6 F CB 2.223 41.204 39.000 -0.032 0.000 1.211 6 F HN 0.260 nan 8.300 nan 0.000 0.446 7 T N 4.573 119.193 114.554 0.111 0.000 2.738 7 T HA 0.548 4.897 4.350 -0.001 0.000 0.298 7 T C -0.225 174.440 174.700 -0.058 0.000 0.962 7 T CA -0.344 61.758 62.100 0.003 0.000 0.972 7 T CB 0.216 69.092 68.868 0.014 0.000 0.928 7 T HN 0.156 nan 8.240 nan 0.000 0.474 8 L N 5.664 126.735 121.223 -0.253 0.000 2.416 8 L HA 0.501 4.840 4.340 -0.001 0.000 0.262 8 L C -1.753 174.950 176.870 -0.278 0.000 1.093 8 L CA -2.216 52.319 54.840 -0.509 0.000 0.801 8 L CB 0.025 41.521 42.059 -0.938 0.000 1.191 8 L HN 0.366 nan 8.230 nan 0.000 0.459 9 P HA 0.105 nan 4.420 nan 0.000 0.269 9 P C -1.019 176.204 177.300 -0.128 0.000 1.209 9 P CA -0.416 62.620 63.100 -0.106 0.000 0.776 9 P CB 0.471 32.151 31.700 -0.033 0.000 0.876 10 A N 3.055 125.834 122.820 -0.067 0.000 2.425 10 A HA 0.101 4.420 4.320 -0.001 0.000 0.242 10 A C 0.825 178.384 177.584 -0.041 0.000 1.077 10 A CA -0.168 51.837 52.037 -0.053 0.000 0.781 10 A CB -0.731 18.251 19.000 -0.029 0.000 1.020 10 A HN 0.726 nan 8.150 nan 0.000 0.494 11 N N -0.061 118.622 118.700 -0.028 0.000 2.725 11 N HA -0.130 4.609 4.740 -0.001 0.000 0.251 11 N C -0.585 174.921 175.510 -0.008 0.000 1.031 11 N CA 1.614 54.658 53.050 -0.011 0.000 0.720 11 N CB -1.483 37.000 38.487 -0.007 0.000 0.930 11 N HN 0.691 nan 8.380 nan 0.000 0.543 12 T N 0.687 115.232 114.554 -0.014 0.000 2.812 12 T HA 0.334 4.683 4.350 -0.001 0.000 0.282 12 T C 0.644 175.382 174.700 0.063 0.000 0.990 12 T CA -0.693 61.404 62.100 -0.006 0.000 0.960 12 T CB 1.946 70.757 68.868 -0.095 0.000 0.948 12 T HN 0.045 nan 8.240 nan 0.000 0.438 13 R N 2.223 122.757 120.500 0.057 0.000 2.590 13 R HA 0.505 4.845 4.340 -0.001 0.000 0.274 13 R C -0.534 175.861 176.300 0.158 0.000 1.061 13 R CA -0.047 56.074 56.100 0.036 0.000 1.081 13 R CB 0.302 30.604 30.300 0.004 0.000 0.984 13 R HN 0.662 nan 8.270 nan 0.000 0.448 14 F N -2.019 117.932 119.950 0.001 0.000 2.645 14 F HA 0.629 5.156 4.527 0.000 0.000 0.310 14 F C -0.317 175.524 175.800 0.068 0.000 1.102 14 F CA -1.323 56.715 58.000 0.062 0.000 0.952 14 F CB 1.093 40.099 39.000 0.010 0.000 1.326 14 F HN 0.481 nan 8.300 nan 0.000 0.456 15 G N 0.886 109.838 108.800 0.253 0.000 2.367 15 G HA2 0.557 4.517 3.960 -0.001 0.000 0.314 15 G HA3 0.557 4.517 3.960 -0.001 0.000 0.314 15 G C -1.832 173.254 174.900 0.309 0.000 1.130 15 G CA -0.953 44.235 45.100 0.147 0.000 0.864 15 G HN 1.007 nan 8.290 nan 0.000 0.486 16 V N 1.345 121.396 119.914 0.229 0.000 2.638 16 V HA 0.840 4.959 4.120 -0.001 0.000 0.306 16 V C -0.603 175.628 176.094 0.228 0.000 1.052 16 V CA -0.357 62.133 62.300 0.317 0.000 0.885 16 V CB 2.330 34.404 31.823 0.418 0.000 0.999 16 V HN 0.857 nan 8.190 nan 0.000 0.424 17 T N 5.701 120.347 114.554 0.153 0.000 2.971 17 T HA 0.805 5.155 4.350 -0.001 0.000 0.304 17 T C -0.654 173.943 174.700 -0.172 0.000 1.038 17 T CA -0.041 61.984 62.100 -0.125 0.000 1.007 17 T CB 1.598 70.368 68.868 -0.164 0.000 1.055 17 T HN 1.157 nan 8.240 nan 0.000 0.451 18 A N 2.698 125.287 122.820 -0.385 0.000 2.365 18 A HA 0.940 5.259 4.320 -0.001 0.000 0.318 18 A C -1.401 175.896 177.584 -0.478 0.000 1.091 18 A CA -0.667 51.253 52.037 -0.196 0.000 0.763 18 A CB 0.769 19.846 19.000 0.128 0.000 1.248 18 A HN 0.684 nan 8.150 nan 0.000 0.442 19 F N 0.608 120.585 119.950 0.046 0.000 2.532 19 F HA 0.697 5.224 4.527 -0.001 0.000 0.321 19 F C 0.548 176.371 175.800 0.038 0.000 1.089 19 F CA -0.480 57.535 58.000 0.026 0.000 0.926 19 F CB 2.424 41.440 39.000 0.027 0.000 1.168 19 F HN 0.706 nan 8.300 nan 0.000 0.459 20 A N 2.101 125.036 122.820 0.192 0.000 2.330 20 A HA 0.727 5.046 4.320 -0.001 0.000 0.327 20 A C -0.640 177.006 177.584 0.103 0.000 1.155 20 A CA -0.628 51.482 52.037 0.122 0.000 0.803 20 A CB 0.713 19.759 19.000 0.077 0.000 1.208 20 A HN 0.798 nan 8.150 nan 0.000 0.477 21 N N 1.147 119.892 118.700 0.076 0.000 2.697 21 N HA 0.291 5.031 4.740 -0.001 0.000 0.253 21 N C -1.331 174.197 175.510 0.031 0.000 1.604 21 N CA 0.040 53.120 53.050 0.050 0.000 0.772 21 N CB 1.399 39.913 38.487 0.044 0.000 1.267 21 N HN 0.594 nan 8.380 nan 0.000 0.510 22 S N -0.862 114.854 115.700 0.027 0.000 2.567 22 S HA 0.567 5.037 4.470 -0.001 0.000 0.270 22 S C 0.357 174.965 174.600 0.014 0.000 1.152 22 S CA -0.141 58.067 58.200 0.014 0.000 0.835 22 S CB 1.313 64.519 63.200 0.010 0.000 1.115 22 S HN 0.261 nan 8.310 nan 0.000 0.459 23 A N 2.033 124.858 122.820 0.007 0.000 2.015 23 A HA 0.348 4.668 4.320 -0.001 0.000 0.219 23 A C 1.229 178.818 177.584 0.008 0.000 1.163 23 A CA 1.218 53.259 52.037 0.007 0.000 0.646 23 A CB -1.104 17.898 19.000 0.004 0.000 0.806 23 A HN 1.158 nan 8.150 nan 0.000 0.448 24 G N -0.577 108.227 108.800 0.007 0.000 2.415 24 G HA2 0.433 4.393 3.960 -0.001 0.000 0.269 24 G HA3 0.433 4.393 3.960 -0.001 0.000 0.269 24 G C -0.211 174.698 174.900 0.015 0.000 1.209 24 G CA -0.120 44.985 45.100 0.008 0.000 0.835 24 G HN 0.102 nan 8.290 nan 0.000 0.534 25 T N 3.205 117.769 114.554 0.017 0.000 2.799 25 T HA 0.147 4.496 4.350 -0.001 0.000 0.296 25 T C 0.291 175.008 174.700 0.028 0.000 0.947 25 T CA 0.041 62.155 62.100 0.023 0.000 1.141 25 T CB 0.651 69.532 68.868 0.021 0.000 0.891 25 T HN 0.399 nan 8.240 nan 0.000 0.533 26 Q N 2.475 122.298 119.800 0.039 0.000 2.259 26 Q HA 0.401 4.740 4.340 -0.001 0.000 0.249 26 Q C -0.167 175.868 176.000 0.059 0.000 0.914 26 Q CA -0.159 55.674 55.803 0.050 0.000 0.904 26 Q CB 1.447 30.224 28.738 0.066 0.000 1.213 26 Q HN 0.536 nan 8.270 nan 0.000 0.428 27 T N 1.352 115.939 114.554 0.055 0.000 2.840 27 T HA 0.448 4.798 4.350 -0.001 0.000 0.287 27 T C -0.509 174.225 174.700 0.057 0.000 0.991 27 T CA -0.467 61.666 62.100 0.056 0.000 0.964 27 T CB 1.215 70.102 68.868 0.032 0.000 0.954 27 T HN 0.220 nan 8.240 nan 0.000 0.438 28 V N 4.960 124.917 119.914 0.072 0.000 2.384 28 V HA 0.466 4.585 4.120 -0.001 0.000 0.287 28 V C -0.131 175.926 176.094 -0.061 0.000 1.020 28 V CA -0.956 61.377 62.300 0.055 0.000 0.850 28 V CB 1.472 33.392 31.823 0.161 0.000 0.987 28 V HN 0.769 nan 8.190 nan 0.000 0.436 29 N N 2.952 121.619 118.700 -0.054 0.000 2.362 29 N HA 0.601 5.340 4.740 -0.001 0.000 0.298 29 N C -1.122 174.341 175.510 -0.080 0.000 1.048 29 N CA -0.321 52.666 53.050 -0.104 0.000 0.858 29 N CB 2.632 41.084 38.487 -0.058 0.000 1.218 29 N HN 0.376 nan 8.380 nan 0.000 0.488 30 V N 3.274 123.114 119.914 -0.124 0.000 2.409 30 V HA 0.449 4.568 4.120 -0.001 0.000 0.291 30 V C -0.353 175.735 176.094 -0.011 0.000 1.020 30 V CA -0.722 61.559 62.300 -0.032 0.000 0.848 30 V CB 1.311 33.121 31.823 -0.021 0.000 0.990 30 V HN 0.411 nan 8.190 nan 0.000 0.430 31 L N 5.631 126.868 121.223 0.024 0.000 2.322 31 L HA 0.674 5.014 4.340 -0.001 0.000 0.281 31 L C -0.306 176.592 176.870 0.047 0.000 1.014 31 L CA -0.401 54.450 54.840 0.019 0.000 0.815 31 L CB 1.961 44.022 42.059 0.003 0.000 1.247 31 L HN 0.369 nan 8.230 nan 0.000 0.421 32 V N 2.851 122.794 119.914 0.048 0.000 2.409 32 V HA 0.310 4.430 4.120 -0.001 0.000 0.291 32 V C 0.640 176.749 176.094 0.025 0.000 1.020 32 V CA -0.746 61.590 62.300 0.061 0.000 0.848 32 V CB 1.197 33.082 31.823 0.104 0.000 0.990 32 V HN 0.944 nan 8.190 nan 0.000 0.430 33 N N 5.158 123.865 118.700 0.010 0.000 2.714 33 N HA -0.246 4.493 4.740 -0.001 0.000 0.252 33 N C 0.659 176.167 175.510 -0.003 0.000 1.014 33 N CA 0.616 53.665 53.050 -0.002 0.000 0.735 33 N CB -0.431 38.056 38.487 -0.001 0.000 0.924 33 N HN 0.953 nan 8.380 nan 0.000 0.540 34 N N -1.637 117.060 118.700 -0.004 0.000 2.778 34 N HA -0.255 4.485 4.740 -0.001 0.000 0.249 34 N C -0.236 175.270 175.510 -0.006 0.000 1.069 34 N CA 1.653 54.699 53.050 -0.007 0.000 0.831 34 N CB -0.974 37.507 38.487 -0.010 0.000 1.142 34 N HN 0.820 nan 8.380 nan 0.000 0.573 35 E N 1.093 121.291 120.200 -0.003 0.000 2.197 35 E HA 0.237 4.587 4.350 -0.001 0.000 0.281 35 E C -0.641 175.953 176.600 -0.010 0.000 0.995 35 E CA -0.312 56.084 56.400 -0.007 0.000 0.808 35 E CB 0.832 30.528 29.700 -0.006 0.000 1.093 35 E HN 0.012 nan 8.360 nan 0.000 0.394 36 T N 3.845 118.387 114.554 -0.020 0.000 2.784 36 T HA 0.173 4.522 4.350 -0.001 0.000 0.291 36 T C 0.597 175.273 174.700 -0.040 0.000 0.942 36 T CA 0.344 62.424 62.100 -0.034 0.000 1.161 36 T CB 0.942 69.787 68.868 -0.040 0.000 0.885 36 T HN 0.592 nan 8.240 nan 0.000 0.534 37 A N 3.037 125.829 122.820 -0.047 0.000 2.085 37 A HA 0.728 5.048 4.320 -0.001 0.000 0.208 37 A C 1.039 178.563 177.584 -0.099 0.000 1.191 37 A CA 0.346 52.351 52.037 -0.053 0.000 0.799 37 A CB 0.422 19.410 19.000 -0.021 0.000 0.877 37 A HN 0.913 nan 8.150 nan 0.000 0.473 38 A N -1.316 121.402 122.820 -0.171 0.000 2.574 38 A HA 0.658 4.977 4.320 -0.001 0.000 0.297 38 A C -0.839 176.478 177.584 -0.445 0.000 1.062 38 A CA -0.269 51.571 52.037 -0.328 0.000 0.686 38 A CB 1.001 19.716 19.000 -0.476 0.000 1.285 38 A HN 0.116 nan 8.150 nan 0.000 0.403 39 T N 1.860 116.141 114.554 -0.455 0.000 2.937 39 T HA 0.658 5.007 4.350 -0.001 0.000 0.297 39 T C -1.400 173.171 174.700 -0.215 0.000 0.991 39 T CA -0.049 61.848 62.100 -0.339 0.000 0.990 39 T CB 0.315 69.110 68.868 -0.123 0.000 0.991 39 T HN 0.380 nan 8.240 nan 0.000 0.440 40 F N 1.230 121.183 119.950 0.004 0.000 2.546 40 F HA 0.848 5.375 4.527 -0.001 0.000 0.320 40 F C 0.561 176.361 175.800 0.000 0.000 1.076 40 F CA -1.240 56.757 58.000 -0.005 0.000 0.928 40 F CB 2.167 41.158 39.000 -0.015 0.000 1.189 40 F HN 0.482 nan 8.300 nan 0.000 0.465 41 S N 0.144 115.962 115.700 0.196 0.000 2.550 41 S HA 0.909 5.379 4.470 -0.001 0.000 0.270 41 S C -0.693 173.950 174.600 0.071 0.000 1.145 41 S CA 0.057 58.323 58.200 0.109 0.000 0.852 41 S CB 1.789 65.033 63.200 0.074 0.000 1.119 41 S HN 1.347 nan 8.310 nan 0.000 0.465 42 G N 1.690 110.522 108.800 0.054 0.000 2.342 42 G HA2 0.475 4.434 3.960 -0.001 0.000 0.297 42 G HA3 0.475 4.434 3.960 -0.001 0.000 0.297 42 G C -2.374 172.546 174.900 0.033 0.000 1.313 42 G CA -0.370 44.751 45.100 0.034 0.000 0.830 42 G HN 0.658 nan 8.290 nan 0.000 0.506 43 Q N 0.097 119.913 119.800 0.026 0.000 2.269 43 Q HA 0.641 4.981 4.340 -0.001 0.000 0.263 43 Q C -1.514 174.501 176.000 0.025 0.000 0.983 43 Q CA -0.520 55.299 55.803 0.026 0.000 0.777 43 Q CB 1.645 30.395 28.738 0.020 0.000 1.273 43 Q HN 1.079 nan 8.270 nan 0.000 0.440 44 S N 1.584 117.302 115.700 0.031 0.000 2.537 44 S HA 0.523 4.992 4.470 -0.001 0.000 0.271 44 S C -0.155 174.465 174.600 0.033 0.000 1.148 44 S CA 0.059 58.278 58.200 0.032 0.000 0.868 44 S CB 1.326 64.550 63.200 0.039 0.000 1.115 44 S HN 0.592 nan 8.310 nan 0.000 0.461 45 T N 0.279 114.849 114.554 0.027 0.000 3.176 45 T HA 0.370 4.719 4.350 -0.001 0.000 0.263 45 T C 0.374 175.090 174.700 0.026 0.000 1.021 45 T CA -0.289 61.826 62.100 0.025 0.000 0.905 45 T CB -0.653 68.225 68.868 0.016 0.000 1.057 45 T HN 0.576 nan 8.240 nan 0.000 0.558 46 N N 1.268 119.988 118.700 0.034 0.000 2.536 46 N HA 0.110 4.849 4.740 -0.001 0.000 0.286 46 N C -0.229 175.312 175.510 0.052 0.000 1.577 46 N CA -0.153 52.917 53.050 0.032 0.000 0.883 46 N CB 0.101 38.603 38.487 0.025 0.000 1.390 46 N HN 0.186 nan 8.380 nan 0.000 0.491 47 N N 0.431 119.176 118.700 0.076 0.000 2.818 47 N HA -0.174 4.566 4.740 -0.001 0.000 0.250 47 N C -0.483 175.148 175.510 0.201 0.000 1.108 47 N CA 0.749 53.880 53.050 0.135 0.000 0.745 47 N CB -1.264 37.266 38.487 0.071 0.000 1.104 47 N HN 0.504 nan 8.380 nan 0.000 0.557 48 A N -0.414 122.479 122.820 0.122 0.000 2.565 48 A HA 0.303 4.623 4.320 -0.001 0.000 0.237 48 A C 0.737 178.351 177.584 0.049 0.000 1.053 48 A CA 0.311 52.394 52.037 0.076 0.000 0.755 48 A CB 0.438 19.456 19.000 0.031 0.000 0.980 48 A HN 0.374 nan 8.150 nan 0.000 0.506 49 V N 5.512 125.400 119.914 -0.043 0.000 2.276 49 V HA 0.033 4.152 4.120 -0.001 0.000 0.249 49 V C 1.413 177.349 176.094 -0.263 0.000 1.160 49 V CA 0.608 62.747 62.300 -0.268 0.000 1.042 49 V CB -0.771 30.891 31.823 -0.269 0.000 1.224 49 V HN 0.824 nan 8.190 nan 0.000 0.496 50 I N 0.886 121.309 120.570 -0.245 0.000 2.830 50 I HA 0.383 4.553 4.170 -0.001 0.000 0.263 50 I C 0.904 176.809 176.117 -0.354 0.000 1.230 50 I CA 0.822 62.011 61.300 -0.184 0.000 1.480 50 I CB -0.025 37.940 38.000 -0.057 0.000 1.095 50 I HN 0.548 nan 8.210 nan 0.000 0.455 51 G N -0.335 108.032 108.800 -0.722 0.000 2.616 51 G HA2 0.492 4.452 3.960 -0.001 0.000 0.294 51 G HA3 0.492 4.452 3.960 -0.001 0.000 0.294 51 G C -1.448 172.677 174.900 -1.292 0.000 1.489 51 G CA -0.216 44.088 45.100 -1.325 0.000 0.836 51 G HN 0.010 nan 8.290 nan 0.000 0.527 52 T N -0.718 113.323 114.554 -0.855 0.000 3.041 52 T HA 0.660 5.010 4.350 -0.001 0.000 0.321 52 T C -1.620 173.007 174.700 -0.123 0.000 1.184 52 T CA -0.371 61.493 62.100 -0.393 0.000 1.050 52 T CB 1.990 70.700 68.868 -0.263 0.000 1.159 52 T HN 0.999 nan 8.240 nan 0.000 0.469 53 Q N 2.906 122.738 119.800 0.053 0.000 2.403 53 Q HA 0.548 4.887 4.340 -0.001 0.000 0.267 53 Q C -1.970 174.020 176.000 -0.016 0.000 0.991 53 Q CA -0.582 55.271 55.803 0.083 0.000 0.906 53 Q CB 1.818 30.703 28.738 0.245 0.000 1.422 53 Q HN 0.548 nan 8.270 nan 0.000 0.400 54 V N 5.435 125.304 119.914 -0.076 0.000 2.432 54 V HA 0.451 4.571 4.120 -0.001 0.000 0.271 54 V C 0.060 175.987 176.094 -0.278 0.000 1.046 54 V CA -0.061 62.138 62.300 -0.169 0.000 0.945 54 V CB 0.350 32.111 31.823 -0.103 0.000 0.992 54 V HN 0.741 nan 8.190 nan 0.000 0.471 55 L N 3.987 124.858 121.223 -0.587 0.000 2.256 55 L HA 0.670 5.010 4.340 -0.001 0.000 0.261 55 L C -0.116 176.379 176.870 -0.624 0.000 1.022 55 L CA -0.810 53.633 54.840 -0.662 0.000 0.828 55 L CB 1.917 43.453 42.059 -0.870 0.000 1.374 55 L HN 0.517 nan 8.230 nan 0.000 0.436 56 N N -0.606 117.922 118.700 -0.288 0.000 2.346 56 N HA 0.124 4.864 4.740 -0.001 0.000 0.289 56 N C 0.423 176.030 175.510 0.161 0.000 1.027 56 N CA -0.098 52.924 53.050 -0.047 0.000 0.864 56 N CB 2.104 40.569 38.487 -0.037 0.000 1.370 56 N HN 0.665 nan 8.380 nan 0.000 0.481 57 S N 1.843 117.704 115.700 0.268 0.000 2.469 57 S HA 0.076 4.546 4.470 -0.001 0.000 0.238 57 S C 1.166 175.795 174.600 0.048 0.000 0.998 57 S CA 0.756 59.053 58.200 0.162 0.000 0.957 57 S CB -0.636 62.521 63.200 -0.072 0.000 0.764 57 S HN 1.043 nan 8.310 nan 0.000 0.514 58 G N 1.162 109.982 108.800 0.033 0.000 2.697 58 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.240 58 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.240 58 G C 0.712 175.608 174.900 -0.007 0.000 1.346 58 G CA 0.482 45.587 45.100 0.009 0.000 0.887 58 G HN 1.196 nan 8.290 nan 0.000 0.569 59 S N -0.906 114.790 115.700 -0.007 0.000 2.399 59 S HA -0.057 4.413 4.470 -0.001 0.000 0.231 59 S C 2.486 177.076 174.600 -0.017 0.000 1.022 59 S CA 2.281 60.474 58.200 -0.011 0.000 0.983 59 S CB -0.373 62.822 63.200 -0.008 0.000 0.803 59 S HN 2.186 nan 8.310 nan 0.000 0.480 60 S N 0.507 116.195 115.700 -0.018 0.000 2.486 60 S HA 0.417 4.887 4.470 -0.001 0.000 0.220 60 S C 1.833 176.410 174.600 -0.039 0.000 1.011 60 S CA 0.648 58.834 58.200 -0.023 0.000 0.921 60 S CB -0.693 62.495 63.200 -0.019 0.000 0.785 60 S HN 1.362 nan 8.310 nan 0.000 0.517 61 G N 1.606 110.375 108.800 -0.053 0.000 2.189 61 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.267 61 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.267 61 G C 0.021 174.854 174.900 -0.112 0.000 0.975 61 G CA 0.669 45.708 45.100 -0.101 0.000 0.644 61 G HN 0.767 nan 8.290 nan 0.000 0.537 62 K N 0.602 120.963 120.400 -0.065 0.000 2.316 62 K HA 0.507 4.826 4.320 -0.001 0.000 0.289 62 K C -0.273 176.298 176.600 -0.048 0.000 1.070 62 K CA -0.410 55.845 56.287 -0.054 0.000 0.928 62 K CB 0.694 33.173 32.500 -0.035 0.000 1.039 62 K HN 0.041 nan 8.250 nan 0.000 0.480 63 V N 4.790 124.671 119.914 -0.055 0.000 2.540 63 V HA 0.283 4.403 4.120 -0.001 0.000 0.302 63 V C -0.588 175.527 176.094 0.034 0.000 1.035 63 V CA -0.799 61.490 62.300 -0.019 0.000 0.873 63 V CB 1.530 33.256 31.823 -0.161 0.000 0.992 63 V HN 0.817 nan 8.190 nan 0.000 0.428 64 Q N 3.007 122.829 119.800 0.036 0.000 2.356 64 Q HA 0.732 5.072 4.340 -0.001 0.000 0.270 64 Q C -1.908 174.128 176.000 0.059 0.000 1.058 64 Q CA -0.507 55.301 55.803 0.009 0.000 0.802 64 Q CB 2.481 31.203 28.738 -0.027 0.000 1.303 64 Q HN 0.569 nan 8.270 nan 0.000 0.444 65 V N 3.880 123.839 119.914 0.076 0.000 2.435 65 V HA 0.408 4.527 4.120 -0.001 0.000 0.290 65 V C -0.564 175.565 176.094 0.059 0.000 1.030 65 V CA -0.527 61.835 62.300 0.103 0.000 0.881 65 V CB 1.661 33.603 31.823 0.199 0.000 0.983 65 V HN 0.809 nan 8.190 nan 0.000 0.445 66 Q N 2.933 122.760 119.800 0.045 0.000 2.365 66 Q HA 0.758 5.098 4.340 -0.001 0.000 0.269 66 Q C -1.565 174.462 176.000 0.044 0.000 1.061 66 Q CA -0.729 55.094 55.803 0.034 0.000 0.816 66 Q CB 3.069 31.814 28.738 0.013 0.000 1.325 66 Q HN 0.548 nan 8.270 nan 0.000 0.446 67 V N 1.446 121.389 119.914 0.048 0.000 2.588 67 V HA 0.614 4.733 4.120 -0.001 0.000 0.304 67 V C -0.546 175.569 176.094 0.034 0.000 1.042 67 V CA -0.564 61.767 62.300 0.052 0.000 0.877 67 V CB 1.849 33.714 31.823 0.070 0.000 0.996 67 V HN 0.935 nan 8.190 nan 0.000 0.425 68 S N 2.940 118.657 115.700 0.029 0.000 2.627 68 S HA 0.876 5.346 4.470 -0.001 0.000 0.283 68 S C -1.214 173.397 174.600 0.019 0.000 1.127 68 S CA -0.846 57.366 58.200 0.019 0.000 0.863 68 S CB 2.216 65.424 63.200 0.013 0.000 1.121 68 S HN 0.453 nan 8.310 nan 0.000 0.479 69 V N 2.412 122.333 119.914 0.012 0.000 2.380 69 V HA 0.463 4.583 4.120 -0.001 0.000 0.286 69 V C -0.419 175.680 176.094 0.008 0.000 1.015 69 V CA -0.717 61.589 62.300 0.011 0.000 0.834 69 V CB 0.418 32.243 31.823 0.004 0.000 1.009 69 V HN 1.046 nan 8.190 nan 0.000 0.428 70 N N 3.931 122.637 118.700 0.010 0.000 2.714 70 N HA -0.217 4.523 4.740 -0.001 0.000 0.250 70 N C 1.129 176.642 175.510 0.006 0.000 1.117 70 N CA 2.028 55.083 53.050 0.008 0.000 0.719 70 N CB -1.032 37.458 38.487 0.006 0.000 1.081 70 N HN 1.425 nan 8.380 nan 0.000 0.557 71 G N -1.051 107.752 108.800 0.006 0.000 2.232 71 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.226 71 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.226 71 G C 0.088 174.991 174.900 0.004 0.000 0.996 71 G CA 0.188 45.291 45.100 0.005 0.000 0.626 71 G HN 0.607 nan 8.290 nan 0.000 0.509 72 R N 1.778 122.281 120.500 0.004 0.000 2.216 72 R HA 0.511 4.850 4.340 -0.001 0.000 0.332 72 R C -2.477 173.826 176.300 0.004 0.000 1.056 72 R CA -1.736 54.365 56.100 0.003 0.000 0.901 72 R CB 0.698 30.998 30.300 -0.000 0.000 1.039 72 R HN 0.080 nan 8.270 nan 0.000 0.456 73 P HA 0.011 nan 4.420 nan 0.000 0.267 73 P C -0.913 176.393 177.300 0.009 0.000 1.205 73 P CA 0.215 63.321 63.100 0.010 0.000 0.765 73 P CB 1.121 32.828 31.700 0.011 0.000 0.828 74 S N 1.566 117.274 115.700 0.013 0.000 2.601 74 S HA 0.159 4.629 4.470 -0.001 0.000 0.271 74 S C -0.010 174.609 174.600 0.031 0.000 1.305 74 S CA -0.361 57.841 58.200 0.004 0.000 1.022 74 S CB 0.294 63.493 63.200 -0.001 0.000 0.940 74 S HN 0.471 nan 8.310 nan 0.000 0.525 75 D N 1.153 121.573 120.400 0.034 0.000 2.350 75 D HA 0.338 4.978 4.640 -0.001 0.000 0.249 75 D C -0.721 175.713 176.300 0.224 0.000 1.119 75 D CA 0.023 54.096 54.000 0.122 0.000 0.886 75 D CB 0.369 41.268 40.800 0.165 0.000 1.195 75 D HN 0.274 nan 8.370 nan 0.000 0.437 76 L N 2.963 124.309 121.223 0.206 0.000 2.330 76 L HA 0.689 5.028 4.340 -0.001 0.000 0.271 76 L C -0.543 176.424 176.870 0.162 0.000 1.013 76 L CA -1.290 53.675 54.840 0.207 0.000 0.816 76 L CB 1.899 44.025 42.059 0.112 0.000 1.287 76 L HN 0.190 nan 8.230 nan 0.000 0.435 77 V N 1.132 121.128 119.914 0.137 0.000 2.841 77 V HA 0.811 4.931 4.120 -0.001 0.000 0.310 77 V C -0.741 175.402 176.094 0.082 0.000 1.090 77 V CA -0.017 62.291 62.300 0.013 0.000 0.930 77 V CB 2.364 34.080 31.823 -0.179 0.000 1.014 77 V HN 0.985 nan 8.190 nan 0.000 0.425 78 S N 4.222 119.970 115.700 0.079 0.000 2.596 78 S HA 1.023 5.492 4.470 -0.001 0.000 0.270 78 S C -0.740 173.971 174.600 0.184 0.000 1.155 78 S CA -0.172 58.140 58.200 0.187 0.000 0.827 78 S CB 1.858 65.192 63.200 0.222 0.000 1.130 78 S HN 2.261 nan 8.310 nan 0.000 0.467 79 A N 0.458 123.448 122.820 0.284 0.000 2.586 79 A HA 0.776 5.096 4.320 -0.001 0.000 0.291 79 A C -1.718 176.015 177.584 0.249 0.000 1.062 79 A CA -0.678 51.499 52.037 0.234 0.000 0.666 79 A CB 1.464 20.529 19.000 0.108 0.000 1.281 79 A HN 0.970 nan 8.150 nan 0.000 0.421 80 Q N 0.546 120.462 119.800 0.193 0.000 2.365 80 Q HA 0.720 5.060 4.340 -0.001 0.000 0.269 80 Q C -1.811 174.222 176.000 0.054 0.000 1.061 80 Q CA -0.642 55.218 55.803 0.094 0.000 0.816 80 Q CB 2.131 30.959 28.738 0.150 0.000 1.325 80 Q HN 0.716 nan 8.270 nan 0.000 0.446 81 V N 4.726 124.655 119.914 0.026 0.000 2.735 81 V HA 0.565 4.685 4.120 -0.001 0.000 0.310 81 V C -0.539 175.562 176.094 0.011 0.000 1.061 81 V CA -0.673 61.642 62.300 0.025 0.000 0.913 81 V CB 1.973 33.804 31.823 0.014 0.000 1.005 81 V HN 0.721 nan 8.190 nan 0.000 0.428 82 I N 4.948 125.514 120.570 -0.008 0.000 2.466 82 I HA 0.490 4.660 4.170 -0.001 0.000 0.289 82 I C -0.873 175.239 176.117 -0.008 0.000 1.026 82 I CA -0.453 60.818 61.300 -0.049 0.000 1.078 82 I CB 1.879 39.840 38.000 -0.065 0.000 1.249 82 I HN 0.302 nan 8.210 nan 0.000 0.429 83 L N 4.614 125.841 121.223 0.006 0.000 2.325 83 L HA 0.367 4.707 4.340 -0.001 0.000 0.278 83 L C 1.089 177.953 176.870 -0.009 0.000 1.023 83 L CA -0.535 54.316 54.840 0.018 0.000 0.811 83 L CB 1.665 43.767 42.059 0.073 0.000 1.249 83 L HN 0.736 nan 8.230 nan 0.000 0.431 84 T N 2.101 116.652 114.554 -0.005 0.000 3.799 84 T HA -0.268 4.082 4.350 -0.001 0.000 0.358 84 T C 0.982 175.673 174.700 -0.015 0.000 0.759 84 T CA 1.284 63.379 62.100 -0.008 0.000 1.869 84 T CB -1.174 67.691 68.868 -0.005 0.000 1.837 84 T HN 0.895 nan 8.240 nan 0.000 0.762 85 N N -0.344 118.346 118.700 -0.018 0.000 2.713 85 N HA -0.189 4.551 4.740 -0.001 0.000 0.251 85 N C 0.417 175.910 175.510 -0.028 0.000 1.117 85 N CA 2.360 55.400 53.050 -0.017 0.000 0.770 85 N CB -0.855 37.630 38.487 -0.005 0.000 1.137 85 N HN 0.911 nan 8.380 nan 0.000 0.566 86 E N -2.262 117.905 120.200 -0.056 0.000 2.640 86 E HA 0.195 4.545 4.350 -0.001 0.000 0.197 86 E C -0.749 175.756 176.600 -0.159 0.000 0.925 86 E CA -0.322 56.035 56.400 -0.072 0.000 1.604 86 E CB 0.494 30.169 29.700 -0.042 0.000 1.769 86 E HN 0.162 nan 8.360 nan 0.000 0.965 87 L N 2.348 123.461 121.223 -0.184 0.000 2.265 87 L HA 0.450 4.789 4.340 -0.001 0.000 0.289 87 L C -1.328 175.258 176.870 -0.473 0.000 1.033 87 L CA -0.302 54.352 54.840 -0.310 0.000 0.814 87 L CB 0.766 42.724 42.059 -0.169 0.000 1.203 87 L HN -0.116 nan 8.230 nan 0.000 0.423 88 N N 4.752 122.919 118.700 -0.888 0.000 2.399 88 N HA 0.631 5.371 4.740 -0.001 0.000 0.295 88 N C -1.588 173.216 175.510 -1.177 0.000 1.048 88 N CA -0.041 52.326 53.050 -1.138 0.000 0.886 88 N CB 1.225 38.349 38.487 -2.272 0.000 1.185 88 N HN 0.336 nan 8.380 nan 0.000 0.487 89 F N 0.667 120.299 119.950 -0.529 0.000 2.518 89 F HA 0.676 5.202 4.527 -0.001 0.000 0.323 89 F C -0.035 175.590 175.800 -0.291 0.000 1.129 89 F CA -1.088 56.724 58.000 -0.314 0.000 0.920 89 F CB 1.726 40.621 39.000 -0.175 0.000 1.160 89 F HN 0.375 nan 8.300 nan 0.000 0.440 90 A N 5.125 127.875 122.820 -0.117 0.000 2.287 90 A HA 0.874 5.193 4.320 -0.001 0.000 0.317 90 A C -1.160 176.267 177.584 -0.261 0.000 1.220 90 A CA -0.552 51.197 52.037 -0.479 0.000 0.835 90 A CB 0.603 18.887 19.000 -1.193 0.000 1.180 90 A HN 0.798 nan 8.150 nan 0.000 0.500 91 L N 2.828 124.017 121.223 -0.056 0.000 2.346 91 L HA 0.726 5.065 4.340 -0.001 0.000 0.276 91 L C -0.869 176.153 176.870 0.254 0.000 1.006 91 L CA -0.957 53.953 54.840 0.116 0.000 0.817 91 L CB 2.055 44.165 42.059 0.086 0.000 1.272 91 L HN 0.403 nan 8.230 nan 0.000 0.421 92 V N 1.183 121.247 119.914 0.249 0.000 2.709 92 V HA 0.787 4.906 4.120 -0.001 0.000 0.308 92 V C 0.203 176.424 176.094 0.212 0.000 1.062 92 V CA -0.475 61.982 62.300 0.262 0.000 0.901 92 V CB 1.926 33.925 31.823 0.292 0.000 1.003 92 V HN 0.884 nan 8.190 nan 0.000 0.425 93 G N 2.019 110.942 108.800 0.205 0.000 2.511 93 G HA2 0.830 4.790 3.960 -0.001 0.000 0.318 93 G HA3 0.830 4.790 3.960 -0.001 0.000 0.318 93 G C -0.700 174.370 174.900 0.283 0.000 1.210 93 G CA -0.340 44.898 45.100 0.229 0.000 0.969 93 G HN 1.065 nan 8.290 nan 0.000 0.484 94 S N -0.776 115.064 115.700 0.233 0.000 2.537 94 S HA 0.660 5.130 4.470 -0.001 0.000 0.270 94 S C -1.524 172.993 174.600 -0.138 0.000 1.142 94 S CA -0.859 57.417 58.200 0.127 0.000 0.870 94 S CB 2.553 65.808 63.200 0.092 0.000 1.112 94 S HN 0.662 nan 8.310 nan 0.000 0.466 95 E N 0.871 120.843 120.200 -0.379 0.000 2.218 95 E HA 0.474 4.823 4.350 -0.001 0.000 0.263 95 E C -0.684 175.758 176.600 -0.263 0.000 0.879 95 E CA -0.567 55.488 56.400 -0.575 0.000 0.762 95 E CB 1.494 30.398 29.700 -1.327 0.000 1.166 95 E HN 0.723 nan 8.360 nan 0.000 0.415 96 D N 2.396 122.693 120.400 -0.171 0.000 2.398 96 D HA 0.260 4.900 4.640 -0.001 0.000 0.210 96 D C 0.677 176.932 176.300 -0.075 0.000 1.094 96 D CA 0.190 54.136 54.000 -0.089 0.000 0.839 96 D CB 0.551 41.322 40.800 -0.050 0.000 0.963 96 D HN 0.404 nan 8.370 nan 0.000 0.506 97 G N -0.507 108.234 108.800 -0.099 0.000 3.000 97 G HA2 0.379 4.338 3.960 -0.001 0.000 0.170 97 G HA3 0.379 4.338 3.960 -0.001 0.000 0.170 97 G C 0.354 175.216 174.900 -0.063 0.000 1.160 97 G CA 0.092 45.153 45.100 -0.064 0.000 0.945 97 G HN 0.138 nan 8.290 nan 0.000 0.593 98 T N -2.023 112.505 114.554 -0.042 0.000 2.975 98 T HA 0.137 4.487 4.350 -0.001 0.000 0.261 98 T C 1.210 175.903 174.700 -0.011 0.000 0.984 98 T CA 1.204 63.291 62.100 -0.022 0.000 0.911 98 T CB 0.424 69.287 68.868 -0.009 0.000 1.127 98 T HN 0.411 nan 8.240 nan 0.000 0.514 99 D N 1.864 122.253 120.400 -0.020 0.000 2.347 99 D HA -0.051 4.588 4.640 -0.001 0.000 0.215 99 D C 0.339 176.650 176.300 0.018 0.000 0.976 99 D CA 0.134 54.134 54.000 -0.001 0.000 0.884 99 D CB -0.756 40.042 40.800 -0.004 0.000 0.915 99 D HN 0.271 nan 8.370 nan 0.000 0.526 100 N N 1.387 120.087 118.700 -0.000 0.000 2.735 100 N HA -0.159 4.581 4.740 -0.001 0.000 0.248 100 N C -0.013 175.598 175.510 0.168 0.000 1.083 100 N CA 1.171 54.275 53.050 0.089 0.000 0.703 100 N CB -1.577 37.022 38.487 0.187 0.000 1.005 100 N HN 0.608 nan 8.380 nan 0.000 0.550 101 D N -1.372 119.067 120.400 0.065 0.000 2.317 101 D HA -0.115 4.524 4.640 -0.001 0.000 0.211 101 D C 0.735 177.143 176.300 0.180 0.000 0.966 101 D CA 0.282 54.341 54.000 0.098 0.000 0.876 101 D CB -0.390 40.435 40.800 0.042 0.000 0.927 101 D HN 0.492 nan 8.370 nan 0.000 0.519 102 Y N 0.396 120.708 120.300 0.021 0.000 4.236 102 Y HA -0.296 4.254 4.550 0.001 0.000 0.220 102 Y C 0.740 176.662 175.900 0.036 0.000 1.115 102 Y CA 0.868 58.986 58.100 0.030 0.000 1.811 102 Y CB -2.442 36.035 38.460 0.029 0.000 1.581 102 Y HN 0.374 nan 8.280 nan 0.000 0.643 103 N N -1.830 116.920 118.700 0.082 0.000 2.187 103 N HA 0.041 4.781 4.740 -0.001 0.000 0.212 103 N C 0.740 176.283 175.510 0.056 0.000 1.152 103 N CA 0.624 53.718 53.050 0.073 0.000 0.872 103 N CB 0.147 38.664 38.487 0.049 0.000 1.025 103 N HN 0.226 nan 8.380 nan 0.000 0.514 104 D N 1.077 121.490 120.400 0.022 0.000 2.097 104 D HA -0.021 4.619 4.640 -0.001 0.000 0.195 104 D C 0.242 176.577 176.300 0.059 0.000 0.989 104 D CA 1.289 55.300 54.000 0.019 0.000 0.827 104 D CB 0.075 40.859 40.800 -0.026 0.000 0.966 104 D HN 0.490 nan 8.370 nan 0.000 0.456 105 A N 0.325 123.194 122.820 0.081 0.000 2.356 105 A HA 0.557 4.876 4.320 -0.001 0.000 0.310 105 A C -0.787 176.898 177.584 0.168 0.000 1.075 105 A CA -0.544 51.572 52.037 0.131 0.000 0.746 105 A CB 2.046 21.121 19.000 0.124 0.000 1.221 105 A HN -0.075 nan 8.150 nan 0.000 0.443 106 V N 2.662 122.715 119.914 0.232 0.000 2.495 106 V HA 0.555 4.675 4.120 -0.001 0.000 0.298 106 V C -0.482 175.829 176.094 0.361 0.000 1.031 106 V CA -0.457 62.001 62.300 0.265 0.000 0.871 106 V CB 1.649 33.597 31.823 0.209 0.000 0.988 106 V HN 0.681 nan 8.190 nan 0.000 0.432 107 V N 5.314 125.411 119.914 0.305 0.000 2.540 107 V HA 0.561 4.681 4.120 -0.001 0.000 0.302 107 V C -0.467 175.803 176.094 0.294 0.000 1.035 107 V CA -0.619 61.864 62.300 0.304 0.000 0.873 107 V CB 2.088 34.074 31.823 0.272 0.000 0.992 107 V HN 0.581 nan 8.190 nan 0.000 0.428 108 V N 6.163 126.267 119.914 0.316 0.000 2.444 108 V HA 0.535 4.655 4.120 -0.001 0.000 0.294 108 V C -0.336 175.910 176.094 0.253 0.000 1.022 108 V CA -0.400 62.070 62.300 0.284 0.000 0.850 108 V CB 1.859 33.897 31.823 0.358 0.000 0.992 108 V HN 0.702 nan 8.190 nan 0.000 0.426 109 I N 6.374 127.061 120.570 0.195 0.000 2.354 109 I HA 0.490 4.659 4.170 -0.001 0.000 0.292 109 I C -0.301 175.939 176.117 0.206 0.000 0.989 109 I CA -0.277 61.160 61.300 0.228 0.000 1.188 109 I CB 1.552 39.616 38.000 0.106 0.000 1.342 109 I HN 0.772 nan 8.210 nan 0.000 0.457 110 N N 6.590 125.433 118.700 0.239 0.000 2.229 110 N HA 0.549 5.289 4.740 -0.001 0.000 0.298 110 N C -1.669 173.976 175.510 0.224 0.000 1.114 110 N CA -0.691 52.355 53.050 -0.007 0.000 0.776 110 N CB 2.443 40.822 38.487 -0.179 0.000 1.501 110 N HN 0.734 nan 8.380 nan 0.000 0.474 111 W N -0.170 121.018 121.300 -0.187 0.000 3.066 111 W HA 0.647 5.306 4.660 -0.001 0.000 0.330 111 W C -3.180 173.252 176.519 -0.145 0.000 1.253 111 W CA -1.538 55.752 57.345 -0.092 0.000 1.187 111 W CB 0.446 29.903 29.460 -0.004 0.000 1.434 111 W HN 0.303 nan 8.180 nan 0.000 0.572 112 P HA 0.327 nan 4.420 nan 0.000 0.276 112 P C -0.529 176.831 177.300 0.100 0.000 1.252 112 P CA -0.083 63.140 63.100 0.206 0.000 0.802 112 P CB 1.699 33.484 31.700 0.143 0.000 1.035 113 L N -0.340 120.948 121.223 0.109 0.000 2.492 113 L HA 0.747 5.087 4.340 -0.001 0.000 0.263 113 L C 1.147 178.040 176.870 0.038 0.000 1.062 113 L CA -0.403 54.472 54.840 0.059 0.000 0.817 113 L CB 0.286 42.379 42.059 0.056 0.000 1.441 113 L HN 0.746 nan 8.230 nan 0.000 0.493 114 G N 0.000 108.814 108.800 0.024 0.000 5.446 114 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 114 G HA3 0.000 3.960 3.960 -0.001 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