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 1ovs_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 0.000 177.570 177.584 -0.024 0.000 1.274 1 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 2 T N 2.489 117.022 114.554 -0.034 0.000 2.930 2 T HA 0.482 4.832 4.350 -0.001 0.000 0.306 2 T C -0.255 174.401 174.700 -0.073 0.000 1.045 2 T CA 0.289 62.358 62.100 -0.051 0.000 1.134 2 T CB 0.259 69.089 68.868 -0.063 0.000 0.961 2 T HN 0.514 nan 8.240 nan 0.000 0.545 3 Q N 0.461 120.212 119.800 -0.082 0.000 2.421 3 Q HA 0.536 4.876 4.340 -0.001 0.000 0.280 3 Q C 0.849 176.752 176.000 -0.161 0.000 1.085 3 Q CA -0.372 55.370 55.803 -0.103 0.000 0.807 3 Q CB 2.007 30.728 28.738 -0.028 0.000 1.405 3 Q HN 0.963 nan 8.270 nan 0.000 0.419 4 G N 0.065 108.699 108.800 -0.277 0.000 2.179 4 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.260 4 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.260 4 G C -0.180 174.347 174.900 -0.622 0.000 0.977 4 G CA 0.278 45.193 45.100 -0.308 0.000 0.641 4 G HN 0.341 nan 8.290 nan 0.000 0.533 5 V N 0.800 120.234 119.914 -0.800 0.000 2.398 5 V HA 0.821 4.941 4.120 -0.001 0.000 0.286 5 V C -0.306 175.280 176.094 -0.846 0.000 1.026 5 V CA -0.594 61.343 62.300 -0.604 0.000 0.868 5 V CB 1.180 32.831 31.823 -0.286 0.000 0.982 5 V HN 0.239 nan 8.190 nan 0.000 0.443 6 F N 1.062 120.999 119.950 -0.021 0.000 2.578 6 F HA 0.547 5.074 4.527 -0.001 0.000 0.311 6 F C 0.358 176.105 175.800 -0.089 0.000 1.094 6 F CA -0.728 57.258 58.000 -0.024 0.000 0.923 6 F CB 2.220 41.218 39.000 -0.002 0.000 1.230 6 F HN 0.238 nan 8.300 nan 0.000 0.450 7 T N 4.417 119.044 114.554 0.120 0.000 2.781 7 T HA 0.589 4.939 4.350 -0.001 0.000 0.305 7 T C -0.378 174.281 174.700 -0.067 0.000 1.001 7 T CA -0.346 61.754 62.100 -0.001 0.000 0.950 7 T CB 0.205 69.082 68.868 0.015 0.000 0.955 7 T HN 0.150 nan 8.240 nan 0.000 0.471 8 L N 5.656 126.714 121.223 -0.275 0.000 2.387 8 L HA 0.551 4.891 4.340 -0.001 0.000 0.266 8 L C -1.780 174.900 176.870 -0.317 0.000 1.059 8 L CA -2.338 52.179 54.840 -0.539 0.000 0.801 8 L CB 0.149 41.555 42.059 -1.088 0.000 1.223 8 L HN 0.355 nan 8.230 nan 0.000 0.456 9 P HA 0.112 nan 4.420 nan 0.000 0.269 9 P C -0.944 176.268 177.300 -0.147 0.000 1.209 9 P CA -0.405 62.622 63.100 -0.122 0.000 0.776 9 P CB 0.625 32.301 31.700 -0.040 0.000 0.876 10 A N 3.244 126.016 122.820 -0.080 0.000 2.507 10 A HA 0.021 4.341 4.320 -0.001 0.000 0.235 10 A C 0.902 178.458 177.584 -0.047 0.000 1.070 10 A CA -0.112 51.888 52.037 -0.062 0.000 0.768 10 A CB -0.791 18.188 19.000 -0.035 0.000 1.011 10 A HN 0.732 nan 8.150 nan 0.000 0.502 11 N N 0.021 118.702 118.700 -0.030 0.000 2.699 11 N HA -0.139 4.600 4.740 -0.001 0.000 0.256 11 N C -0.564 174.942 175.510 -0.006 0.000 0.993 11 N CA 1.649 54.693 53.050 -0.010 0.000 0.759 11 N CB -1.262 37.221 38.487 -0.006 0.000 0.906 11 N HN 0.678 nan 8.380 nan 0.000 0.541 12 T N 0.687 115.234 114.554 -0.013 0.000 2.824 12 T HA 0.360 4.709 4.350 -0.001 0.000 0.282 12 T C 0.580 175.325 174.700 0.076 0.000 0.993 12 T CA -0.736 61.363 62.100 -0.002 0.000 0.967 12 T CB 1.919 70.733 68.868 -0.090 0.000 0.960 12 T HN 0.066 nan 8.240 nan 0.000 0.441 13 R N 2.296 122.840 120.500 0.074 0.000 2.390 13 R HA 0.581 4.921 4.340 -0.001 0.000 0.291 13 R C -0.582 175.818 176.300 0.167 0.000 1.070 13 R CA -0.351 55.785 56.100 0.060 0.000 1.014 13 R CB 0.394 30.695 30.300 0.002 0.000 1.007 13 R HN 0.629 nan 8.270 nan 0.000 0.466 14 F N -1.618 118.331 119.950 -0.002 0.000 2.629 14 F HA 0.726 5.252 4.527 -0.001 0.000 0.316 14 F C -0.171 175.672 175.800 0.072 0.000 1.081 14 F CA -1.493 56.547 58.000 0.066 0.000 0.954 14 F CB 1.063 40.076 39.000 0.022 0.000 1.337 14 F HN 0.472 nan 8.300 nan 0.000 0.474 15 G N 0.450 109.378 108.800 0.213 0.000 2.389 15 G HA2 0.577 4.536 3.960 -0.001 0.000 0.328 15 G HA3 0.577 4.536 3.960 -0.001 0.000 0.328 15 G C -1.916 173.123 174.900 0.231 0.000 1.133 15 G CA -1.048 44.105 45.100 0.088 0.000 0.891 15 G HN 1.026 nan 8.290 nan 0.000 0.485 16 V N 1.272 121.283 119.914 0.160 0.000 2.638 16 V HA 0.839 4.959 4.120 -0.001 0.000 0.306 16 V C -0.636 175.542 176.094 0.140 0.000 1.052 16 V CA -0.316 62.145 62.300 0.268 0.000 0.885 16 V CB 2.157 34.210 31.823 0.384 0.000 0.999 16 V HN 0.860 nan 8.190 nan 0.000 0.424 17 T N 5.734 120.324 114.554 0.060 0.000 2.916 17 T HA 0.817 5.166 4.350 -0.001 0.000 0.298 17 T C -0.599 173.938 174.700 -0.272 0.000 1.031 17 T CA -0.043 61.911 62.100 -0.244 0.000 0.993 17 T CB 1.670 70.376 68.868 -0.269 0.000 1.045 17 T HN 1.171 nan 8.240 nan 0.000 0.454 18 A N 2.449 124.973 122.820 -0.494 0.000 2.350 18 A HA 0.929 5.248 4.320 -0.001 0.000 0.324 18 A C -1.381 175.895 177.584 -0.514 0.000 1.118 18 A CA -0.634 51.241 52.037 -0.269 0.000 0.783 18 A CB 0.681 19.689 19.000 0.013 0.000 1.236 18 A HN 0.686 nan 8.150 nan 0.000 0.457 19 F N 0.570 120.535 119.950 0.024 0.000 2.532 19 F HA 0.687 5.214 4.527 -0.001 0.000 0.321 19 F C 0.543 176.362 175.800 0.030 0.000 1.089 19 F CA -0.385 57.624 58.000 0.015 0.000 0.926 19 F CB 2.467 41.479 39.000 0.021 0.000 1.168 19 F HN 0.709 nan 8.300 nan 0.000 0.459 20 A N 2.222 125.157 122.820 0.192 0.000 2.342 20 A HA 0.736 5.055 4.320 -0.001 0.000 0.323 20 A C -0.754 176.892 177.584 0.103 0.000 1.125 20 A CA -0.629 51.481 52.037 0.122 0.000 0.785 20 A CB 0.791 19.837 19.000 0.077 0.000 1.221 20 A HN 0.779 nan 8.150 nan 0.000 0.463 21 N N 1.123 119.869 118.700 0.077 0.000 2.716 21 N HA 0.323 5.063 4.740 -0.001 0.000 0.245 21 N C -1.323 174.206 175.510 0.033 0.000 1.495 21 N CA 0.048 53.129 53.050 0.051 0.000 0.759 21 N CB 1.413 39.928 38.487 0.047 0.000 1.261 21 N HN 0.625 nan 8.380 nan 0.000 0.515 22 S N -0.690 115.027 115.700 0.028 0.000 2.578 22 S HA 0.235 4.705 4.470 -0.001 0.000 0.272 22 S C 0.645 175.254 174.600 0.015 0.000 1.145 22 S CA -0.330 57.880 58.200 0.016 0.000 0.835 22 S CB 0.810 64.018 63.200 0.013 0.000 1.104 22 S HN 0.228 nan 8.310 nan 0.000 0.458 23 S N 1.378 117.083 115.700 0.008 0.000 2.496 23 S HA 0.286 4.756 4.470 -0.001 0.000 0.224 23 S C 0.970 175.576 174.600 0.009 0.000 0.996 23 S CA 0.357 58.562 58.200 0.009 0.000 0.927 23 S CB -0.462 62.741 63.200 0.005 0.000 0.774 23 S HN 1.101 nan 8.310 nan 0.000 0.524 24 G N 0.917 109.722 108.800 0.009 0.000 2.400 24 G HA2 0.475 4.434 3.960 -0.001 0.000 0.301 24 G HA3 0.475 4.434 3.960 -0.001 0.000 0.301 24 G C -0.627 174.284 174.900 0.017 0.000 1.154 24 G CA -0.549 44.557 45.100 0.010 0.000 0.852 24 G HN 0.196 nan 8.290 nan 0.000 0.511 25 T N 3.023 117.588 114.554 0.018 0.000 2.799 25 T HA 0.166 4.515 4.350 -0.001 0.000 0.296 25 T C 0.253 174.971 174.700 0.030 0.000 0.947 25 T CA 0.011 62.126 62.100 0.024 0.000 1.141 25 T CB 0.677 69.558 68.868 0.022 0.000 0.891 25 T HN 0.383 nan 8.240 nan 0.000 0.533 26 Q N 2.388 122.213 119.800 0.041 0.000 2.259 26 Q HA 0.417 4.756 4.340 -0.001 0.000 0.246 26 Q C -0.202 175.834 176.000 0.061 0.000 0.920 26 Q CA -0.157 55.677 55.803 0.052 0.000 0.895 26 Q CB 1.493 30.271 28.738 0.067 0.000 1.220 26 Q HN 0.529 nan 8.270 nan 0.000 0.439 27 T N 1.360 115.950 114.554 0.059 0.000 2.890 27 T HA 0.423 4.772 4.350 -0.001 0.000 0.295 27 T C -0.615 174.123 174.700 0.063 0.000 0.993 27 T CA -0.436 61.698 62.100 0.057 0.000 0.979 27 T CB 1.145 70.032 68.868 0.033 0.000 0.967 27 T HN 0.220 nan 8.240 nan 0.000 0.441 28 V N 4.554 124.518 119.914 0.083 0.000 2.417 28 V HA 0.482 4.601 4.120 -0.001 0.000 0.291 28 V C -0.289 175.793 176.094 -0.020 0.000 1.024 28 V CA -0.971 61.379 62.300 0.083 0.000 0.861 28 V CB 1.523 33.467 31.823 0.201 0.000 0.985 28 V HN 0.810 nan 8.190 nan 0.000 0.436 29 N N 2.835 121.525 118.700 -0.016 0.000 2.372 29 N HA 0.658 5.398 4.740 -0.001 0.000 0.291 29 N C -1.088 174.403 175.510 -0.033 0.000 1.024 29 N CA -0.485 52.526 53.050 -0.066 0.000 0.873 29 N CB 2.376 40.840 38.487 -0.037 0.000 1.206 29 N HN 0.435 nan 8.380 nan 0.000 0.486 30 V N 2.942 122.812 119.914 -0.074 0.000 2.384 30 V HA 0.450 4.569 4.120 -0.001 0.000 0.287 30 V C -0.717 175.386 176.094 0.016 0.000 1.020 30 V CA -0.734 61.574 62.300 0.013 0.000 0.850 30 V CB 0.825 32.666 31.823 0.029 0.000 0.987 30 V HN 0.440 nan 8.190 nan 0.000 0.436 31 L N 5.682 126.932 121.223 0.045 0.000 2.329 31 L HA 0.686 5.026 4.340 -0.001 0.000 0.279 31 L C -0.197 176.709 176.870 0.059 0.000 1.014 31 L CA -0.373 54.487 54.840 0.032 0.000 0.814 31 L CB 1.926 43.993 42.059 0.013 0.000 1.257 31 L HN 0.368 nan 8.230 nan 0.000 0.424 32 V N 2.632 122.578 119.914 0.054 0.000 2.444 32 V HA 0.375 4.494 4.120 -0.001 0.000 0.294 32 V C 0.265 176.374 176.094 0.025 0.000 1.022 32 V CA -0.738 61.599 62.300 0.063 0.000 0.850 32 V CB 1.313 33.199 31.823 0.104 0.000 0.992 32 V HN 0.879 nan 8.190 nan 0.000 0.426 33 N N 4.956 123.661 118.700 0.008 0.000 2.738 33 N HA -0.229 4.510 4.740 -0.001 0.000 0.249 33 N C 0.549 176.056 175.510 -0.004 0.000 1.047 33 N CA 1.038 54.086 53.050 -0.003 0.000 0.707 33 N CB -1.002 37.483 38.487 -0.002 0.000 0.937 33 N HN 0.877 nan 8.380 nan 0.000 0.545 34 N N -1.850 116.848 118.700 -0.004 0.000 2.800 34 N HA -0.208 4.532 4.740 -0.001 0.000 0.250 34 N C -1.268 174.239 175.510 -0.005 0.000 1.078 34 N CA 1.608 54.654 53.050 -0.007 0.000 0.804 34 N CB -1.017 37.464 38.487 -0.010 0.000 1.135 34 N HN 0.793 nan 8.380 nan 0.000 0.565 35 E N 0.203 120.402 120.200 -0.001 0.000 2.256 35 E HA 0.245 4.594 4.350 -0.001 0.000 0.268 35 E C -0.559 176.037 176.600 -0.006 0.000 0.877 35 E CA -0.505 55.892 56.400 -0.005 0.000 0.757 35 E CB 1.378 31.074 29.700 -0.006 0.000 1.183 35 E HN -0.051 nan 8.360 nan 0.000 0.418 36 T N 1.813 116.357 114.554 -0.016 0.000 2.866 36 T HA 0.092 4.441 4.350 -0.001 0.000 0.293 36 T C 0.748 175.426 174.700 -0.037 0.000 1.005 36 T CA 0.402 62.484 62.100 -0.030 0.000 1.162 36 T CB 0.659 69.502 68.868 -0.042 0.000 0.968 36 T HN 0.625 nan 8.240 nan 0.000 0.530 37 A N 2.264 125.057 122.820 -0.045 0.000 2.287 37 A HA 0.737 5.056 4.320 -0.001 0.000 0.214 37 A C 0.803 178.324 177.584 -0.104 0.000 1.228 37 A CA 0.347 52.353 52.037 -0.052 0.000 0.939 37 A CB 0.575 19.566 19.000 -0.016 0.000 0.992 37 A HN 1.055 nan 8.150 nan 0.000 0.502 38 A N -1.162 121.555 122.820 -0.171 0.000 2.577 38 A HA 0.643 4.962 4.320 -0.001 0.000 0.297 38 A C -0.831 176.457 177.584 -0.493 0.000 1.060 38 A CA -0.191 51.647 52.037 -0.333 0.000 0.697 38 A CB 0.692 19.457 19.000 -0.392 0.000 1.281 38 A HN 0.169 nan 8.150 nan 0.000 0.402 39 T N 1.705 115.919 114.554 -0.566 0.000 2.921 39 T HA 0.718 5.067 4.350 -0.001 0.000 0.297 39 T C -1.341 173.087 174.700 -0.454 0.000 1.013 39 T CA -0.084 61.738 62.100 -0.463 0.000 0.990 39 T CB 0.547 69.304 68.868 -0.186 0.000 1.023 39 T HN 0.419 nan 8.240 nan 0.000 0.447 40 F N 1.014 120.966 119.950 0.003 0.000 2.577 40 F HA 0.844 5.371 4.527 -0.001 0.000 0.318 40 F C 0.508 176.307 175.800 -0.000 0.000 1.065 40 F CA -1.078 56.917 58.000 -0.007 0.000 0.929 40 F CB 2.224 41.213 39.000 -0.019 0.000 1.237 40 F HN 0.503 nan 8.300 nan 0.000 0.468 41 S N 0.012 115.831 115.700 0.198 0.000 2.570 41 S HA 0.919 5.389 4.470 -0.001 0.000 0.270 41 S C -0.759 173.887 174.600 0.077 0.000 1.149 41 S CA 0.008 58.273 58.200 0.110 0.000 0.837 41 S CB 1.861 65.104 63.200 0.071 0.000 1.124 41 S HN 1.387 nan 8.310 nan 0.000 0.465 42 G N 1.557 110.391 108.800 0.057 0.000 2.328 42 G HA2 0.461 4.421 3.960 -0.001 0.000 0.295 42 G HA3 0.461 4.421 3.960 -0.001 0.000 0.295 42 G C -2.403 172.519 174.900 0.036 0.000 1.413 42 G CA -0.390 44.733 45.100 0.038 0.000 0.817 42 G HN 0.636 nan 8.290 nan 0.000 0.546 43 Q N 0.206 120.024 119.800 0.029 0.000 2.295 43 Q HA 0.647 4.987 4.340 -0.001 0.000 0.259 43 Q C -1.496 174.520 176.000 0.026 0.000 0.966 43 Q CA -0.543 55.276 55.803 0.027 0.000 0.763 43 Q CB 1.515 30.267 28.738 0.022 0.000 1.283 43 Q HN 1.093 nan 8.270 nan 0.000 0.445 44 S N 1.757 117.476 115.700 0.032 0.000 2.535 44 S HA 0.510 4.980 4.470 -0.001 0.000 0.272 44 S C -0.078 174.543 174.600 0.035 0.000 1.149 44 S CA 0.094 58.313 58.200 0.033 0.000 0.888 44 S CB 1.263 64.486 63.200 0.039 0.000 1.110 44 S HN 0.591 nan 8.310 nan 0.000 0.463 45 T N 0.300 114.871 114.554 0.028 0.000 3.134 45 T HA 0.349 4.699 4.350 -0.001 0.000 0.260 45 T C 0.440 175.156 174.700 0.026 0.000 1.027 45 T CA -0.217 61.898 62.100 0.025 0.000 0.913 45 T CB -0.612 68.266 68.868 0.017 0.000 1.046 45 T HN 0.575 nan 8.240 nan 0.000 0.553 46 N N 1.381 120.101 118.700 0.033 0.000 2.416 46 N HA 0.124 4.863 4.740 -0.001 0.000 0.267 46 N C -0.108 175.432 175.510 0.050 0.000 1.294 46 N CA -0.194 52.875 53.050 0.032 0.000 0.891 46 N CB -0.001 38.502 38.487 0.026 0.000 1.238 46 N HN 0.208 nan 8.380 nan 0.000 0.508 47 N N 0.552 119.293 118.700 0.070 0.000 2.747 47 N HA -0.202 4.538 4.740 -0.001 0.000 0.249 47 N C -0.578 175.044 175.510 0.187 0.000 1.107 47 N CA 0.690 53.814 53.050 0.123 0.000 0.707 47 N CB -1.141 37.385 38.487 0.064 0.000 1.054 47 N HN 0.467 nan 8.380 nan 0.000 0.555 48 A N -0.461 122.431 122.820 0.119 0.000 2.511 48 A HA 0.333 4.652 4.320 -0.001 0.000 0.242 48 A C 0.721 178.341 177.584 0.060 0.000 1.069 48 A CA 0.096 52.181 52.037 0.080 0.000 0.763 48 A CB 0.524 19.545 19.000 0.036 0.000 1.001 48 A HN 0.353 nan 8.150 nan 0.000 0.498 49 V N 5.678 125.579 119.914 -0.021 0.000 2.229 49 V HA 0.000 4.120 4.120 -0.001 0.000 0.245 49 V C 1.489 177.434 176.094 -0.248 0.000 1.243 49 V CA 0.626 62.769 62.300 -0.262 0.000 1.176 49 V CB -0.907 30.753 31.823 -0.272 0.000 1.323 49 V HN 0.830 nan 8.190 nan 0.000 0.499 50 I N 0.861 121.304 120.570 -0.212 0.000 2.850 50 I HA 0.282 4.452 4.170 -0.001 0.000 0.266 50 I C 0.895 176.861 176.117 -0.251 0.000 1.257 50 I CA 0.921 62.130 61.300 -0.151 0.000 1.465 50 I CB -0.220 37.751 38.000 -0.049 0.000 1.091 50 I HN 0.565 nan 8.210 nan 0.000 0.467 51 G N -0.440 108.041 108.800 -0.532 0.000 2.442 51 G HA2 0.455 4.414 3.960 -0.001 0.000 0.296 51 G HA3 0.455 4.414 3.960 -0.001 0.000 0.296 51 G C -1.357 172.770 174.900 -1.289 0.000 1.564 51 G CA -0.049 44.504 45.100 -0.913 0.000 0.828 51 G HN 0.096 nan 8.290 nan 0.000 0.571 52 T N -0.704 113.295 114.554 -0.926 0.000 2.932 52 T HA 0.746 5.095 4.350 -0.001 0.000 0.318 52 T C -1.277 173.331 174.700 -0.153 0.000 1.265 52 T CA -0.352 61.422 62.100 -0.543 0.000 1.036 52 T CB 1.984 70.663 68.868 -0.315 0.000 1.209 52 T HN 1.050 nan 8.240 nan 0.000 0.484 53 Q N 2.136 121.957 119.800 0.035 0.000 2.578 53 Q HA 0.620 4.959 4.340 -0.001 0.000 0.284 53 Q C -2.117 173.867 176.000 -0.026 0.000 0.960 53 Q CA -0.764 55.086 55.803 0.078 0.000 0.809 53 Q CB 1.997 30.877 28.738 0.236 0.000 1.462 53 Q HN 0.542 nan 8.270 nan 0.000 0.392 54 V N 3.769 123.631 119.914 -0.088 0.000 2.394 54 V HA 0.532 4.652 4.120 -0.001 0.000 0.282 54 V C -0.260 175.663 176.094 -0.285 0.000 1.031 54 V CA -0.343 61.844 62.300 -0.188 0.000 0.881 54 V CB 1.144 32.898 31.823 -0.115 0.000 0.982 54 V HN 0.641 nan 8.190 nan 0.000 0.451 55 L N 3.680 124.548 121.223 -0.592 0.000 2.279 55 L HA 0.653 4.993 4.340 -0.001 0.000 0.262 55 L C -0.238 176.319 176.870 -0.522 0.000 1.019 55 L CA -0.770 53.720 54.840 -0.584 0.000 0.823 55 L CB 2.132 43.753 42.059 -0.730 0.000 1.358 55 L HN 0.520 nan 8.230 nan 0.000 0.432 56 N N -0.389 118.202 118.700 -0.181 0.000 2.372 56 N HA 0.123 4.862 4.740 -0.001 0.000 0.291 56 N C 0.558 176.181 175.510 0.189 0.000 1.024 56 N CA -0.127 52.928 53.050 0.008 0.000 0.873 56 N CB 2.043 40.525 38.487 -0.008 0.000 1.206 56 N HN 0.676 nan 8.380 nan 0.000 0.486 57 S N 1.906 117.769 115.700 0.272 0.000 2.500 57 S HA 0.081 4.550 4.470 -0.001 0.000 0.239 57 S C 1.175 175.800 174.600 0.042 0.000 0.989 57 S CA 0.588 58.878 58.200 0.150 0.000 0.951 57 S CB -0.735 62.407 63.200 -0.097 0.000 0.759 57 S HN 1.034 nan 8.310 nan 0.000 0.523 58 G N 1.219 110.039 108.800 0.034 0.000 2.752 58 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.234 58 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.234 58 G C 0.700 175.595 174.900 -0.010 0.000 1.367 58 G CA 0.482 45.588 45.100 0.010 0.000 0.879 58 G HN 1.209 nan 8.290 nan 0.000 0.563 59 S N -0.998 114.697 115.700 -0.010 0.000 2.423 59 S HA -0.064 4.405 4.470 -0.001 0.000 0.231 59 S C 2.525 177.112 174.600 -0.021 0.000 1.014 59 S CA 2.295 60.486 58.200 -0.014 0.000 0.965 59 S CB -0.418 62.777 63.200 -0.010 0.000 0.785 59 S HN 2.199 nan 8.310 nan 0.000 0.495 60 S N 0.628 116.314 115.700 -0.023 0.000 2.439 60 S HA 0.402 4.872 4.470 -0.001 0.000 0.224 60 S C 1.896 176.467 174.600 -0.048 0.000 1.029 60 S CA 0.687 58.870 58.200 -0.029 0.000 0.946 60 S CB -0.910 62.276 63.200 -0.024 0.000 0.797 60 S HN 1.466 nan 8.310 nan 0.000 0.504 61 G N 1.512 110.273 108.800 -0.064 0.000 2.184 61 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.264 61 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.264 61 G C 0.005 174.824 174.900 -0.136 0.000 0.975 61 G CA 0.567 45.594 45.100 -0.122 0.000 0.642 61 G HN 0.784 nan 8.290 nan 0.000 0.536 62 K N 0.492 120.844 120.400 -0.080 0.000 2.339 62 K HA 0.525 4.845 4.320 -0.001 0.000 0.286 62 K C -0.307 176.256 176.600 -0.060 0.000 1.050 62 K CA -0.363 55.885 56.287 -0.066 0.000 0.956 62 K CB 0.765 33.241 32.500 -0.041 0.000 0.990 62 K HN 0.070 nan 8.250 nan 0.000 0.475 63 V N 4.555 124.434 119.914 -0.058 0.000 2.588 63 V HA 0.303 4.423 4.120 -0.001 0.000 0.304 63 V C -0.801 175.320 176.094 0.045 0.000 1.042 63 V CA -0.848 61.444 62.300 -0.014 0.000 0.877 63 V CB 1.634 33.376 31.823 -0.136 0.000 0.996 63 V HN 0.843 nan 8.190 nan 0.000 0.425 64 Q N 2.676 122.509 119.800 0.054 0.000 2.347 64 Q HA 0.753 5.092 4.340 -0.001 0.000 0.271 64 Q C -2.029 174.020 176.000 0.083 0.000 1.064 64 Q CA -0.514 55.304 55.803 0.025 0.000 0.800 64 Q CB 2.632 31.358 28.738 -0.020 0.000 1.304 64 Q HN 0.577 nan 8.270 nan 0.000 0.438 65 V N 3.669 123.643 119.914 0.100 0.000 2.417 65 V HA 0.416 4.536 4.120 -0.001 0.000 0.291 65 V C -0.688 175.456 176.094 0.084 0.000 1.024 65 V CA -0.542 61.840 62.300 0.137 0.000 0.861 65 V CB 1.671 33.640 31.823 0.243 0.000 0.985 65 V HN 0.803 nan 8.190 nan 0.000 0.436 66 Q N 2.999 122.840 119.800 0.069 0.000 2.353 66 Q HA 0.763 5.103 4.340 -0.001 0.000 0.268 66 Q C -1.517 174.520 176.000 0.061 0.000 1.045 66 Q CA -0.700 55.133 55.803 0.050 0.000 0.811 66 Q CB 3.054 31.808 28.738 0.025 0.000 1.305 66 Q HN 0.564 nan 8.270 nan 0.000 0.447 67 V N 1.627 121.578 119.914 0.063 0.000 2.588 67 V HA 0.662 4.782 4.120 -0.001 0.000 0.304 67 V C -0.637 175.484 176.094 0.046 0.000 1.042 67 V CA -0.571 61.769 62.300 0.066 0.000 0.877 67 V CB 1.774 33.649 31.823 0.086 0.000 0.996 67 V HN 0.910 nan 8.190 nan 0.000 0.425 68 S N 3.179 118.902 115.700 0.039 0.000 2.564 68 S HA 0.860 5.330 4.470 -0.001 0.000 0.274 68 S C -1.257 173.358 174.600 0.025 0.000 1.124 68 S CA -0.808 57.408 58.200 0.026 0.000 0.869 68 S CB 2.167 65.378 63.200 0.019 0.000 1.105 68 S HN 0.440 nan 8.310 nan 0.000 0.472 69 V N 2.434 122.359 119.914 0.017 0.000 2.376 69 V HA 0.501 4.620 4.120 -0.001 0.000 0.287 69 V C 0.110 176.210 176.094 0.011 0.000 1.015 69 V CA -0.741 61.568 62.300 0.015 0.000 0.834 69 V CB 0.275 32.104 31.823 0.009 0.000 1.001 69 V HN 1.140 nan 8.190 nan 0.000 0.428 70 N N 3.999 122.706 118.700 0.012 0.000 2.735 70 N HA -0.245 4.494 4.740 -0.001 0.000 0.248 70 N C 1.147 176.661 175.510 0.007 0.000 1.083 70 N CA 0.508 53.564 53.050 0.009 0.000 0.703 70 N CB -0.752 37.739 38.487 0.007 0.000 1.005 70 N HN 1.349 nan 8.380 nan 0.000 0.550 71 G N -1.050 107.755 108.800 0.008 0.000 2.225 71 G HA2 -0.385 3.575 3.960 -0.001 0.000 0.254 71 G HA3 -0.385 3.575 3.960 -0.001 0.000 0.254 71 G C 0.045 174.949 174.900 0.007 0.000 0.988 71 G CA 0.445 45.549 45.100 0.007 0.000 0.625 71 G HN 0.527 nan 8.290 nan 0.000 0.527 72 R N 1.264 121.768 120.500 0.007 0.000 2.216 72 R HA 0.585 4.924 4.340 -0.001 0.000 0.332 72 R C -2.529 173.777 176.300 0.010 0.000 1.056 72 R CA -1.124 54.980 56.100 0.007 0.000 0.901 72 R CB 0.227 30.529 30.300 0.004 0.000 1.039 72 R HN 0.276 nan 8.270 nan 0.000 0.456 73 P HA 0.153 nan 4.420 nan 0.000 0.267 73 P C -0.710 176.601 177.300 0.018 0.000 1.205 73 P CA 0.299 63.409 63.100 0.017 0.000 0.765 73 P CB 0.839 32.549 31.700 0.017 0.000 0.828 74 S N 1.460 117.175 115.700 0.025 0.000 2.652 74 S HA 0.204 4.673 4.470 -0.001 0.000 0.270 74 S C -0.147 174.481 174.600 0.046 0.000 1.243 74 S CA -0.437 57.775 58.200 0.020 0.000 0.999 74 S CB 0.391 63.602 63.200 0.018 0.000 0.973 74 S HN 0.463 nan 8.310 nan 0.000 0.544 75 D N 1.048 121.480 120.400 0.054 0.000 2.312 75 D HA 0.342 4.982 4.640 -0.001 0.000 0.252 75 D C -0.792 175.643 176.300 0.224 0.000 1.150 75 D CA -0.075 54.004 54.000 0.133 0.000 0.870 75 D CB 0.282 41.189 40.800 0.178 0.000 1.153 75 D HN 0.270 nan 8.370 nan 0.000 0.457 76 L N 3.396 124.726 121.223 0.179 0.000 2.334 76 L HA 0.657 4.996 4.340 -0.001 0.000 0.272 76 L C -0.300 176.646 176.870 0.127 0.000 1.020 76 L CA -1.291 53.654 54.840 0.174 0.000 0.812 76 L CB 1.647 43.770 42.059 0.106 0.000 1.264 76 L HN 0.287 nan 8.230 nan 0.000 0.439 77 V N -0.821 119.160 119.914 0.112 0.000 2.925 77 V HA 0.967 5.087 4.120 -0.001 0.000 0.311 77 V C -0.440 175.706 176.094 0.087 0.000 1.104 77 V CA -0.391 61.921 62.300 0.021 0.000 0.954 77 V CB 1.657 33.411 31.823 -0.115 0.000 1.022 77 V HN 0.940 nan 8.190 nan 0.000 0.427 78 S N 1.551 117.303 115.700 0.088 0.000 2.611 78 S HA 1.028 5.497 4.470 -0.001 0.000 0.268 78 S C -0.614 174.100 174.600 0.191 0.000 1.156 78 S CA -0.258 58.059 58.200 0.194 0.000 0.817 78 S CB 1.375 64.746 63.200 0.286 0.000 1.122 78 S HN 2.773 nan 8.310 nan 0.000 0.466 79 A N 0.298 123.294 122.820 0.293 0.000 2.567 79 A HA 0.756 5.076 4.320 -0.001 0.000 0.291 79 A C -1.805 175.923 177.584 0.241 0.000 1.048 79 A CA -0.621 51.558 52.037 0.237 0.000 0.661 79 A CB 1.305 20.371 19.000 0.110 0.000 1.288 79 A HN 0.990 nan 8.150 nan 0.000 0.424 80 Q N 0.250 120.163 119.800 0.189 0.000 2.353 80 Q HA 0.695 5.034 4.340 -0.001 0.000 0.268 80 Q C -1.331 174.704 176.000 0.057 0.000 1.045 80 Q CA -0.783 55.079 55.803 0.098 0.000 0.811 80 Q CB 2.111 30.947 28.738 0.163 0.000 1.305 80 Q HN 1.589 nan 8.270 nan 0.000 0.447 81 V N 1.476 121.408 119.914 0.029 0.000 2.709 81 V HA 0.681 4.800 4.120 -0.001 0.000 0.308 81 V C -0.792 175.317 176.094 0.026 0.000 1.062 81 V CA -0.765 61.550 62.300 0.026 0.000 0.901 81 V CB 1.664 33.488 31.823 0.000 0.000 1.003 81 V HN 0.752 nan 8.190 nan 0.000 0.425 82 I N 5.055 125.625 120.570 0.001 0.000 2.406 82 I HA 0.511 4.680 4.170 -0.001 0.000 0.290 82 I C -0.636 175.481 176.117 -0.000 0.000 0.999 82 I CA -0.551 60.729 61.300 -0.034 0.000 1.124 82 I CB 1.923 39.893 38.000 -0.050 0.000 1.289 82 I HN 0.470 nan 8.210 nan 0.000 0.441 83 L N 4.876 126.109 121.223 0.017 0.000 2.317 83 L HA 0.344 4.683 4.340 -0.001 0.000 0.281 83 L C 1.075 177.943 176.870 -0.003 0.000 1.024 83 L CA -0.503 54.352 54.840 0.023 0.000 0.810 83 L CB 1.632 43.736 42.059 0.075 0.000 1.240 83 L HN 0.730 nan 8.230 nan 0.000 0.427 84 T N 2.168 116.721 114.554 -0.002 0.000 3.799 84 T HA -0.268 4.082 4.350 -0.001 0.000 0.358 84 T C 0.917 175.610 174.700 -0.012 0.000 0.759 84 T CA 1.184 63.281 62.100 -0.006 0.000 1.869 84 T CB -1.285 67.581 68.868 -0.004 0.000 1.837 84 T HN 0.895 nan 8.240 nan 0.000 0.762 85 N N -0.531 118.160 118.700 -0.014 0.000 2.696 85 N HA -0.217 4.523 4.740 -0.001 0.000 0.249 85 N C 0.279 175.774 175.510 -0.024 0.000 1.090 85 N CA 2.188 55.230 53.050 -0.014 0.000 0.716 85 N CB -0.590 37.896 38.487 -0.002 0.000 1.020 85 N HN 0.922 nan 8.380 nan 0.000 0.548 86 E N -1.299 118.871 120.200 -0.051 0.000 3.027 86 E HA 0.242 4.591 4.350 -0.001 0.000 0.221 86 E C -0.579 175.924 176.600 -0.162 0.000 1.070 86 E CA -0.099 56.259 56.400 -0.070 0.000 1.705 86 E CB -0.209 29.466 29.700 -0.042 0.000 1.998 86 E HN 0.214 nan 8.360 nan 0.000 0.976 87 L N 2.889 124.007 121.223 -0.175 0.000 2.313 87 L HA 0.466 4.805 4.340 -0.001 0.000 0.282 87 L C -1.046 175.545 176.870 -0.466 0.000 1.092 87 L CA 0.046 54.700 54.840 -0.310 0.000 0.831 87 L CB 0.596 42.554 42.059 -0.168 0.000 1.159 87 L HN 0.094 nan 8.230 nan 0.000 0.442 88 N N 5.415 123.578 118.700 -0.894 0.000 2.400 88 N HA 0.423 5.162 4.740 -0.001 0.000 0.288 88 N C -1.502 173.312 175.510 -1.159 0.000 1.024 88 N CA -0.218 52.145 53.050 -1.145 0.000 0.894 88 N CB 1.431 38.553 38.487 -2.275 0.000 1.173 88 N HN 0.361 nan 8.380 nan 0.000 0.487 89 F N 0.745 120.381 119.950 -0.525 0.000 2.518 89 F HA 0.505 5.032 4.527 -0.001 0.000 0.323 89 F C 0.110 175.732 175.800 -0.296 0.000 1.129 89 F CA -0.931 56.882 58.000 -0.312 0.000 0.920 89 F CB 1.735 40.627 39.000 -0.179 0.000 1.160 89 F HN 0.346 nan 8.300 nan 0.000 0.440 90 A N 5.346 128.081 122.820 -0.141 0.000 2.273 90 A HA 0.851 5.170 4.320 -0.001 0.000 0.315 90 A C -1.096 176.312 177.584 -0.292 0.000 1.256 90 A CA -0.536 51.178 52.037 -0.537 0.000 0.851 90 A CB 0.468 18.776 19.000 -1.154 0.000 1.172 90 A HN 0.785 nan 8.150 nan 0.000 0.508 91 L N 2.625 123.794 121.223 -0.090 0.000 2.334 91 L HA 0.785 5.125 4.340 -0.001 0.000 0.276 91 L C -0.732 176.283 176.870 0.242 0.000 1.014 91 L CA -1.012 53.885 54.840 0.096 0.000 0.815 91 L CB 1.942 44.048 42.059 0.078 0.000 1.268 91 L HN 0.384 nan 8.230 nan 0.000 0.428 92 V N 0.817 120.876 119.914 0.242 0.000 2.760 92 V HA 0.802 4.921 4.120 -0.001 0.000 0.309 92 V C 0.093 176.312 176.094 0.208 0.000 1.077 92 V CA -0.479 61.978 62.300 0.262 0.000 0.910 92 V CB 1.987 33.993 31.823 0.305 0.000 1.008 92 V HN 0.902 nan 8.190 nan 0.000 0.424 93 G N 1.837 110.754 108.800 0.196 0.000 2.533 93 G HA2 0.840 4.800 3.960 -0.001 0.000 0.304 93 G HA3 0.840 4.800 3.960 -0.001 0.000 0.304 93 G C -0.795 174.260 174.900 0.259 0.000 1.263 93 G CA -0.325 44.901 45.100 0.211 0.000 0.964 93 G HN 1.088 nan 8.290 nan 0.000 0.479 94 S N -0.700 115.146 115.700 0.244 0.000 2.537 94 S HA 0.673 5.143 4.470 -0.001 0.000 0.270 94 S C -1.516 173.068 174.600 -0.027 0.000 1.142 94 S CA -0.872 57.436 58.200 0.180 0.000 0.870 94 S CB 2.545 65.816 63.200 0.119 0.000 1.112 94 S HN 0.680 nan 8.310 nan 0.000 0.466 95 E N 0.830 120.895 120.200 -0.226 0.000 2.191 95 E HA 0.462 4.811 4.350 -0.001 0.000 0.263 95 E C -0.647 175.825 176.600 -0.215 0.000 0.881 95 E CA -0.572 55.545 56.400 -0.472 0.000 0.757 95 E CB 1.357 30.339 29.700 -1.196 0.000 1.147 95 E HN 0.706 nan 8.360 nan 0.000 0.414 96 D N 2.358 122.673 120.400 -0.143 0.000 2.369 96 D HA 0.242 4.882 4.640 -0.001 0.000 0.211 96 D C 0.743 177.000 176.300 -0.072 0.000 1.077 96 D CA 0.126 54.081 54.000 -0.075 0.000 0.842 96 D CB 0.627 41.404 40.800 -0.038 0.000 0.947 96 D HN 0.393 nan 8.370 nan 0.000 0.509 97 G N -0.395 108.342 108.800 -0.105 0.000 3.187 97 G HA2 0.407 4.367 3.960 -0.001 0.000 0.175 97 G HA3 0.407 4.367 3.960 -0.001 0.000 0.175 97 G C 0.230 175.081 174.900 -0.082 0.000 1.112 97 G CA 0.032 45.087 45.100 -0.075 0.000 0.821 97 G HN 0.171 nan 8.290 nan 0.000 0.636 98 T N -1.970 112.548 114.554 -0.060 0.000 3.087 98 T HA 0.157 4.507 4.350 -0.001 0.000 0.283 98 T C 0.862 175.544 174.700 -0.029 0.000 0.956 98 T CA 1.033 63.109 62.100 -0.040 0.000 0.894 98 T CB 0.465 69.323 68.868 -0.016 0.000 1.160 98 T HN 0.431 nan 8.240 nan 0.000 0.532 99 D N 1.956 122.332 120.400 -0.040 0.000 2.349 99 D HA -0.057 4.583 4.640 -0.001 0.000 0.224 99 D C 0.182 176.476 176.300 -0.010 0.000 1.029 99 D CA -0.101 53.888 54.000 -0.019 0.000 0.879 99 D CB -1.142 39.646 40.800 -0.020 0.000 0.906 99 D HN 0.598 nan 8.370 nan 0.000 0.528 100 N N 1.592 120.265 118.700 -0.044 0.000 2.678 100 N HA -0.177 4.563 4.740 -0.001 0.000 0.268 100 N C -0.396 175.172 175.510 0.098 0.000 1.010 100 N CA 0.625 53.674 53.050 -0.001 0.000 0.784 100 N CB -0.435 38.143 38.487 0.152 0.000 0.905 100 N HN 0.491 nan 8.380 nan 0.000 0.552 101 D N -0.834 119.575 120.400 0.015 0.000 2.417 101 D HA -0.060 4.579 4.640 -0.001 0.000 0.207 101 D C 0.284 176.678 176.300 0.156 0.000 1.075 101 D CA -0.086 53.965 54.000 0.084 0.000 0.851 101 D CB -0.191 40.627 40.800 0.030 0.000 0.976 101 D HN 0.505 nan 8.370 nan 0.000 0.505 102 Y N 1.259 121.571 120.300 0.020 0.000 3.875 102 Y HA -0.298 4.252 4.550 -0.001 0.000 0.216 102 Y C 0.698 176.619 175.900 0.035 0.000 1.148 102 Y CA 0.986 59.103 58.100 0.029 0.000 1.629 102 Y CB -2.278 36.199 38.460 0.027 0.000 1.506 102 Y HN 0.352 nan 8.280 nan 0.000 0.629 103 N N -2.145 116.606 118.700 0.086 0.000 2.177 103 N HA 0.043 4.783 4.740 -0.001 0.000 0.218 103 N C 0.695 176.243 175.510 0.064 0.000 1.182 103 N CA 0.545 53.642 53.050 0.079 0.000 0.882 103 N CB 0.110 38.628 38.487 0.051 0.000 1.052 103 N HN 0.205 nan 8.380 nan 0.000 0.519 104 D N 1.245 121.665 120.400 0.033 0.000 2.158 104 D HA -0.073 4.566 4.640 -0.001 0.000 0.197 104 D C 0.161 176.501 176.300 0.068 0.000 0.995 104 D CA 1.479 55.496 54.000 0.028 0.000 0.846 104 D CB 0.105 40.898 40.800 -0.013 0.000 0.941 104 D HN 0.521 nan 8.370 nan 0.000 0.456 105 A N 0.251 123.127 122.820 0.094 0.000 2.402 105 A HA 0.527 4.847 4.320 -0.001 0.000 0.291 105 A C -0.959 176.729 177.584 0.172 0.000 1.051 105 A CA -0.574 51.543 52.037 0.133 0.000 0.716 105 A CB 1.896 20.967 19.000 0.119 0.000 1.223 105 A HN -0.082 nan 8.150 nan 0.000 0.425 106 V N 2.687 122.740 119.914 0.233 0.000 2.495 106 V HA 0.623 4.742 4.120 -0.001 0.000 0.298 106 V C -0.471 175.840 176.094 0.362 0.000 1.031 106 V CA -0.531 61.931 62.300 0.269 0.000 0.871 106 V CB 1.753 33.713 31.823 0.228 0.000 0.988 106 V HN 0.705 nan 8.190 nan 0.000 0.432 107 V N 5.113 125.211 119.914 0.307 0.000 2.588 107 V HA 0.584 4.703 4.120 -0.001 0.000 0.304 107 V C -0.527 175.742 176.094 0.291 0.000 1.042 107 V CA -0.615 61.865 62.300 0.300 0.000 0.877 107 V CB 2.151 34.138 31.823 0.274 0.000 0.996 107 V HN 0.589 nan 8.190 nan 0.000 0.425 108 V N 6.014 126.112 119.914 0.306 0.000 2.487 108 V HA 0.551 4.670 4.120 -0.001 0.000 0.298 108 V C -0.378 175.858 176.094 0.237 0.000 1.028 108 V CA -0.406 62.059 62.300 0.275 0.000 0.860 108 V CB 1.919 33.959 31.823 0.361 0.000 0.991 108 V HN 0.694 nan 8.190 nan 0.000 0.427 109 I N 6.204 126.887 120.570 0.188 0.000 2.404 109 I HA 0.528 4.698 4.170 -0.001 0.000 0.293 109 I C -0.577 175.661 176.117 0.201 0.000 0.992 109 I CA -0.379 61.067 61.300 0.245 0.000 1.149 109 I CB 1.818 39.924 38.000 0.176 0.000 1.315 109 I HN 0.787 nan 8.210 nan 0.000 0.446 110 N N 6.398 125.239 118.700 0.235 0.000 2.242 110 N HA 0.559 5.299 4.740 -0.001 0.000 0.292 110 N C -1.704 173.945 175.510 0.231 0.000 1.125 110 N CA -0.683 52.357 53.050 -0.016 0.000 0.783 110 N CB 2.512 40.857 38.487 -0.237 0.000 1.558 110 N HN 0.735 nan 8.380 nan 0.000 0.472 111 W N -0.492 120.706 121.300 -0.170 0.000 3.059 111 W HA 0.632 5.292 4.660 -0.000 0.000 0.329 111 W C -3.150 173.292 176.519 -0.129 0.000 1.246 111 W CA -1.395 55.903 57.345 -0.079 0.000 1.190 111 W CB 0.335 29.801 29.460 0.011 0.000 1.423 111 W HN 0.337 nan 8.180 nan 0.000 0.571 112 P HA 0.337 nan 4.420 nan 0.000 0.275 112 P C -0.696 176.671 177.300 0.113 0.000 1.266 112 P CA 0.016 63.249 63.100 0.222 0.000 0.793 112 P CB 1.757 33.548 31.700 0.151 0.000 1.074 113 L N -1.070 120.220 121.223 0.112 0.000 2.299 113 L HA 0.715 5.054 4.340 -0.001 0.000 0.268 113 L C 0.979 177.872 176.870 0.039 0.000 1.012 113 L CA -0.523 54.354 54.840 0.062 0.000 0.816 113 L CB 0.953 43.049 42.059 0.062 0.000 1.355 113 L HN 0.766 nan 8.230 nan 0.000 0.457 114 G N 0.000 108.814 108.800 0.024 0.000 5.446 114 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 114 G HA3 0.000 3.959 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