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 2jdh_1_C DATA FIRST_RESID 1 DATA SEQUENCE ATQGVFTLPA NTRFGVTAFA NSSGTQTVNV LVNNETAATF SGQSTNNAVI DATA SEQUENCE GTQVLNSGSS GKVQVQVSVN GRPSDLVSAQ VILTNELNFA LVGSEDGTDN DATA SEQUENCE DYNDAVVVIN WPLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.567 177.584 -0.028 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 -0.021 0.000 0.831 2 T N 2.827 117.359 114.554 -0.038 0.000 2.946 2 T HA 0.405 4.754 4.350 -0.000 0.000 0.311 2 T C -0.132 174.521 174.700 -0.077 0.000 1.063 2 T CA 0.433 62.499 62.100 -0.056 0.000 1.139 2 T CB 0.099 68.927 68.868 -0.067 0.000 0.994 2 T HN 0.525 nan 8.240 nan 0.000 0.547 3 Q N 0.473 120.220 119.800 -0.087 0.000 2.423 3 Q HA 0.528 4.868 4.340 -0.000 0.000 0.278 3 Q C 0.866 176.761 176.000 -0.174 0.000 1.097 3 Q CA -0.426 55.310 55.803 -0.111 0.000 0.809 3 Q CB 2.065 30.781 28.738 -0.035 0.000 1.391 3 Q HN 0.987 nan 8.270 nan 0.000 0.428 4 G N 0.086 108.708 108.800 -0.296 0.000 2.143 4 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.249 4 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.249 4 G C -0.245 174.280 174.900 -0.625 0.000 0.981 4 G CA 0.300 45.193 45.100 -0.346 0.000 0.665 4 G HN 0.323 nan 8.290 nan 0.000 0.528 5 V N 0.498 119.925 119.914 -0.812 0.000 2.448 5 V HA 0.826 4.946 4.120 -0.000 0.000 0.295 5 V C -0.424 175.194 176.094 -0.793 0.000 1.025 5 V CA -0.704 61.238 62.300 -0.596 0.000 0.859 5 V CB 1.359 33.014 31.823 -0.281 0.000 0.988 5 V HN 0.246 nan 8.190 nan 0.000 0.431 6 F N 1.034 120.962 119.950 -0.037 0.000 2.556 6 F HA 0.519 5.046 4.527 -0.000 0.000 0.314 6 F C 0.420 176.159 175.800 -0.102 0.000 1.106 6 F CA -0.731 57.246 58.000 -0.038 0.000 0.911 6 F CB 2.160 41.146 39.000 -0.024 0.000 1.190 6 F HN 0.251 nan 8.300 nan 0.000 0.448 7 T N 4.581 119.197 114.554 0.103 0.000 2.762 7 T HA 0.514 4.863 4.350 -0.000 0.000 0.303 7 T C -0.159 174.487 174.700 -0.091 0.000 0.977 7 T CA -0.310 61.783 62.100 -0.012 0.000 0.961 7 T CB 0.096 68.968 68.868 0.006 0.000 0.944 7 T HN 0.168 nan 8.240 nan 0.000 0.481 8 L N 5.143 126.190 121.223 -0.293 0.000 2.416 8 L HA 0.476 4.816 4.340 -0.000 0.000 0.262 8 L C -1.961 174.689 176.870 -0.365 0.000 1.093 8 L CA -2.313 52.160 54.840 -0.611 0.000 0.801 8 L CB -0.113 41.344 42.059 -1.004 0.000 1.191 8 L HN 0.341 nan 8.230 nan 0.000 0.459 9 P HA 0.073 nan 4.420 nan 0.000 0.264 9 P C -0.997 176.201 177.300 -0.170 0.000 1.183 9 P CA -0.156 62.837 63.100 -0.178 0.000 0.763 9 P CB 0.334 31.960 31.700 -0.125 0.000 0.807 10 A N 3.591 126.356 122.820 -0.091 0.000 2.445 10 A HA 0.120 4.440 4.320 -0.000 0.000 0.242 10 A C 0.908 178.463 177.584 -0.049 0.000 1.075 10 A CA -0.105 51.892 52.037 -0.067 0.000 0.777 10 A CB -0.576 18.401 19.000 -0.039 0.000 1.013 10 A HN 0.760 nan 8.150 nan 0.000 0.493 11 N N -0.456 118.225 118.700 -0.032 0.000 2.741 11 N HA -0.137 4.603 4.740 -0.000 0.000 0.250 11 N C -0.353 175.154 175.510 -0.004 0.000 1.115 11 N CA 1.661 54.704 53.050 -0.011 0.000 0.724 11 N CB -1.699 36.783 38.487 -0.009 0.000 1.090 11 N HN 0.694 nan 8.380 nan 0.000 0.558 12 T N 0.891 115.440 114.554 -0.010 0.000 2.829 12 T HA 0.371 4.721 4.350 -0.000 0.000 0.280 12 T C 0.671 175.413 174.700 0.070 0.000 0.999 12 T CA -0.657 61.446 62.100 0.004 0.000 0.983 12 T CB 1.989 70.823 68.868 -0.058 0.000 0.968 12 T HN 0.024 nan 8.240 nan 0.000 0.446 13 R N 1.878 122.415 120.500 0.063 0.000 2.543 13 R HA 0.519 4.859 4.340 -0.000 0.000 0.277 13 R C -0.552 175.852 176.300 0.174 0.000 1.074 13 R CA -0.172 55.957 56.100 0.049 0.000 1.076 13 R CB 0.334 30.635 30.300 0.003 0.000 0.993 13 R HN 0.641 nan 8.270 nan 0.000 0.459 14 F N -1.979 117.977 119.950 0.009 0.000 2.626 14 F HA 0.646 5.171 4.527 -0.002 0.000 0.311 14 F C -0.202 175.643 175.800 0.074 0.000 1.088 14 F CA -1.391 56.651 58.000 0.071 0.000 0.949 14 F CB 1.044 40.063 39.000 0.033 0.000 1.322 14 F HN 0.487 nan 8.300 nan 0.000 0.461 15 G N 0.753 109.690 108.800 0.228 0.000 2.377 15 G HA2 0.548 4.508 3.960 -0.000 0.000 0.299 15 G HA3 0.548 4.508 3.960 -0.000 0.000 0.299 15 G C -1.777 173.293 174.900 0.284 0.000 1.150 15 G CA -0.917 44.260 45.100 0.127 0.000 0.847 15 G HN 1.045 nan 8.290 nan 0.000 0.501 16 V N 1.443 121.487 119.914 0.216 0.000 2.638 16 V HA 0.828 4.948 4.120 -0.000 0.000 0.306 16 V C -0.618 175.639 176.094 0.272 0.000 1.052 16 V CA -0.355 62.141 62.300 0.326 0.000 0.885 16 V CB 2.237 34.306 31.823 0.411 0.000 0.999 16 V HN 0.856 nan 8.190 nan 0.000 0.424 17 T N 5.775 120.444 114.554 0.191 0.000 2.916 17 T HA 0.823 5.173 4.350 -0.000 0.000 0.298 17 T C -0.649 173.977 174.700 -0.122 0.000 1.031 17 T CA -0.038 62.007 62.100 -0.092 0.000 0.993 17 T CB 1.628 70.400 68.868 -0.159 0.000 1.045 17 T HN 1.188 nan 8.240 nan 0.000 0.454 18 A N 2.644 125.262 122.820 -0.336 0.000 2.365 18 A HA 0.929 5.248 4.320 -0.000 0.000 0.318 18 A C -1.428 175.887 177.584 -0.448 0.000 1.091 18 A CA -0.668 51.275 52.037 -0.156 0.000 0.763 18 A CB 0.794 19.895 19.000 0.168 0.000 1.248 18 A HN 0.690 nan 8.150 nan 0.000 0.442 19 F N 0.727 120.709 119.950 0.053 0.000 2.532 19 F HA 0.698 5.224 4.527 -0.002 0.000 0.321 19 F C 0.571 176.395 175.800 0.040 0.000 1.089 19 F CA -0.446 57.572 58.000 0.029 0.000 0.926 19 F CB 2.443 41.462 39.000 0.031 0.000 1.168 19 F HN 0.713 nan 8.300 nan 0.000 0.459 20 A N 2.182 125.122 122.820 0.201 0.000 2.330 20 A HA 0.729 5.049 4.320 -0.000 0.000 0.327 20 A C -0.690 176.956 177.584 0.104 0.000 1.155 20 A CA -0.641 51.472 52.037 0.126 0.000 0.803 20 A CB 0.752 19.799 19.000 0.079 0.000 1.208 20 A HN 0.799 nan 8.150 nan 0.000 0.477 21 N N 1.124 119.869 118.700 0.076 0.000 2.716 21 N HA 0.326 5.066 4.740 -0.000 0.000 0.245 21 N C -1.374 174.154 175.510 0.030 0.000 1.495 21 N CA 0.031 53.111 53.050 0.050 0.000 0.759 21 N CB 1.425 39.938 38.487 0.043 0.000 1.261 21 N HN 0.613 nan 8.380 nan 0.000 0.515 22 S N -0.632 115.083 115.700 0.026 0.000 2.578 22 S HA 0.190 4.660 4.470 -0.000 0.000 0.272 22 S C 0.783 175.391 174.600 0.013 0.000 1.145 22 S CA -0.333 57.875 58.200 0.013 0.000 0.835 22 S CB 0.822 64.028 63.200 0.010 0.000 1.104 22 S HN 0.265 nan 8.310 nan 0.000 0.458 23 S N 1.695 117.399 115.700 0.007 0.000 2.481 23 S HA 0.214 4.683 4.470 -0.000 0.000 0.231 23 S C 1.035 175.640 174.600 0.008 0.000 0.996 23 S CA 0.496 58.700 58.200 0.007 0.000 0.942 23 S CB -0.684 62.518 63.200 0.004 0.000 0.768 23 S HN 1.138 nan 8.310 nan 0.000 0.520 24 G N 0.943 109.747 108.800 0.007 0.000 2.444 24 G HA2 0.461 4.421 3.960 -0.000 0.000 0.268 24 G HA3 0.461 4.421 3.960 -0.000 0.000 0.268 24 G C -0.571 174.338 174.900 0.016 0.000 1.203 24 G CA -0.533 44.572 45.100 0.009 0.000 0.835 24 G HN 0.213 nan 8.290 nan 0.000 0.543 25 T N 3.008 117.572 114.554 0.017 0.000 2.799 25 T HA 0.180 4.529 4.350 -0.000 0.000 0.296 25 T C 0.261 174.978 174.700 0.029 0.000 0.947 25 T CA -0.015 62.099 62.100 0.024 0.000 1.141 25 T CB 0.769 69.649 68.868 0.021 0.000 0.891 25 T HN 0.391 nan 8.240 nan 0.000 0.533 26 Q N 2.316 122.140 119.800 0.040 0.000 2.230 26 Q HA 0.427 4.767 4.340 -0.000 0.000 0.248 26 Q C -0.216 175.819 176.000 0.059 0.000 0.915 26 Q CA -0.219 55.614 55.803 0.050 0.000 0.900 26 Q CB 1.511 30.290 28.738 0.067 0.000 1.229 26 Q HN 0.540 nan 8.270 nan 0.000 0.439 27 T N 1.173 115.761 114.554 0.056 0.000 2.840 27 T HA 0.445 4.795 4.350 -0.000 0.000 0.287 27 T C -0.536 174.199 174.700 0.058 0.000 0.991 27 T CA -0.464 61.670 62.100 0.057 0.000 0.964 27 T CB 1.206 70.095 68.868 0.035 0.000 0.954 27 T HN 0.217 nan 8.240 nan 0.000 0.438 28 V N 4.628 124.585 119.914 0.072 0.000 2.384 28 V HA 0.465 4.584 4.120 -0.000 0.000 0.287 28 V C 0.069 176.132 176.094 -0.053 0.000 1.020 28 V CA -0.974 61.357 62.300 0.053 0.000 0.850 28 V CB 1.534 33.445 31.823 0.148 0.000 0.987 28 V HN 0.760 nan 8.190 nan 0.000 0.436 29 N N 3.427 122.100 118.700 -0.045 0.000 2.400 29 N HA 0.506 5.245 4.740 -0.000 0.000 0.288 29 N C -1.237 174.229 175.510 -0.074 0.000 1.024 29 N CA -0.213 52.787 53.050 -0.082 0.000 0.894 29 N CB 2.173 40.636 38.487 -0.040 0.000 1.173 29 N HN 0.403 nan 8.380 nan 0.000 0.487 30 V N 4.974 124.818 119.914 -0.118 0.000 2.378 30 V HA 0.424 4.544 4.120 -0.000 0.000 0.288 30 V C 0.116 176.205 176.094 -0.009 0.000 1.016 30 V CA -0.705 61.574 62.300 -0.036 0.000 0.840 30 V CB 1.317 33.111 31.823 -0.048 0.000 0.994 30 V HN 0.460 nan 8.190 nan 0.000 0.431 31 L N 5.415 126.651 121.223 0.021 0.000 2.296 31 L HA 0.658 4.998 4.340 -0.000 0.000 0.286 31 L C -0.534 176.360 176.870 0.041 0.000 1.023 31 L CA -0.732 54.118 54.840 0.016 0.000 0.812 31 L CB 1.890 43.950 42.059 0.002 0.000 1.223 31 L HN 0.337 nan 8.230 nan 0.000 0.421 32 V N 2.979 122.920 119.914 0.045 0.000 2.417 32 V HA 0.247 4.366 4.120 -0.000 0.000 0.291 32 V C 0.442 176.548 176.094 0.020 0.000 1.024 32 V CA -0.579 61.753 62.300 0.054 0.000 0.861 32 V CB 1.368 33.253 31.823 0.102 0.000 0.985 32 V HN 0.920 nan 8.190 nan 0.000 0.436 33 N N 4.985 123.687 118.700 0.004 0.000 2.714 33 N HA -0.238 4.502 4.740 -0.000 0.000 0.252 33 N C 0.665 176.172 175.510 -0.006 0.000 1.014 33 N CA 1.159 54.205 53.050 -0.006 0.000 0.735 33 N CB -0.950 37.534 38.487 -0.005 0.000 0.924 33 N HN 0.906 nan 8.380 nan 0.000 0.540 34 N N -2.322 116.373 118.700 -0.007 0.000 2.878 34 N HA -0.199 4.540 4.740 -0.000 0.000 0.247 34 N C -1.205 174.301 175.510 -0.008 0.000 1.021 34 N CA 1.457 54.501 53.050 -0.010 0.000 0.873 34 N CB -0.687 37.793 38.487 -0.012 0.000 1.128 34 N HN 0.642 nan 8.380 nan 0.000 0.571 35 E N 0.440 120.638 120.200 -0.004 0.000 2.238 35 E HA 0.327 4.677 4.350 -0.000 0.000 0.267 35 E C -0.180 176.415 176.600 -0.009 0.000 0.887 35 E CA -0.382 56.014 56.400 -0.007 0.000 0.769 35 E CB 1.310 31.007 29.700 -0.006 0.000 1.187 35 E HN -0.059 nan 8.360 nan 0.000 0.416 36 T N 1.793 116.337 114.554 -0.017 0.000 2.867 36 T HA 0.207 4.557 4.350 -0.000 0.000 0.297 36 T C 0.834 175.514 174.700 -0.032 0.000 0.989 36 T CA 0.376 62.459 62.100 -0.029 0.000 1.159 36 T CB 0.627 69.473 68.868 -0.036 0.000 0.928 36 T HN 0.566 nan 8.240 nan 0.000 0.538 37 A N 2.535 125.330 122.820 -0.041 0.000 2.211 37 A HA 0.743 5.063 4.320 -0.000 0.000 0.208 37 A C 0.889 178.420 177.584 -0.088 0.000 1.250 37 A CA 0.343 52.354 52.037 -0.044 0.000 0.935 37 A CB 0.503 19.496 19.000 -0.010 0.000 0.982 37 A HN 0.964 nan 8.150 nan 0.000 0.490 38 A N -1.225 121.502 122.820 -0.155 0.000 2.594 38 A HA 0.674 4.994 4.320 -0.000 0.000 0.295 38 A C -0.842 176.511 177.584 -0.384 0.000 1.071 38 A CA -0.261 51.604 52.037 -0.287 0.000 0.685 38 A CB 0.943 19.684 19.000 -0.430 0.000 1.285 38 A HN 0.135 nan 8.150 nan 0.000 0.405 39 T N 1.631 115.956 114.554 -0.381 0.000 2.928 39 T HA 0.677 5.027 4.350 -0.000 0.000 0.296 39 T C -1.388 173.216 174.700 -0.161 0.000 1.000 39 T CA -0.063 61.864 62.100 -0.288 0.000 0.989 39 T CB 0.437 69.246 68.868 -0.097 0.000 1.005 39 T HN 0.381 nan 8.240 nan 0.000 0.442 40 F N 1.185 121.139 119.950 0.006 0.000 2.561 40 F HA 0.857 5.387 4.527 0.005 0.000 0.321 40 F C 0.580 176.380 175.800 0.001 0.000 1.065 40 F CA -1.241 56.756 58.000 -0.005 0.000 0.934 40 F CB 2.158 41.149 39.000 -0.015 0.000 1.215 40 F HN 0.500 nan 8.300 nan 0.000 0.471 41 S N -0.102 115.719 115.700 0.201 0.000 2.550 41 S HA 0.891 5.361 4.470 -0.000 0.000 0.270 41 S C -0.733 173.907 174.600 0.068 0.000 1.145 41 S CA 0.074 58.340 58.200 0.110 0.000 0.852 41 S CB 1.772 65.019 63.200 0.078 0.000 1.119 41 S HN 1.360 nan 8.310 nan 0.000 0.465 42 G N 1.624 110.455 108.800 0.052 0.000 2.342 42 G HA2 0.475 4.435 3.960 -0.000 0.000 0.297 42 G HA3 0.475 4.435 3.960 -0.000 0.000 0.297 42 G C -2.372 172.547 174.900 0.032 0.000 1.313 42 G CA -0.359 44.759 45.100 0.031 0.000 0.830 42 G HN 0.653 nan 8.290 nan 0.000 0.506 43 Q N 0.160 119.975 119.800 0.025 0.000 2.295 43 Q HA 0.633 4.973 4.340 -0.000 0.000 0.259 43 Q C -1.515 174.499 176.000 0.025 0.000 0.966 43 Q CA -0.506 55.312 55.803 0.025 0.000 0.763 43 Q CB 1.563 30.313 28.738 0.020 0.000 1.283 43 Q HN 1.033 nan 8.270 nan 0.000 0.445 44 S N 1.667 117.386 115.700 0.031 0.000 2.537 44 S HA 0.568 5.038 4.470 -0.000 0.000 0.270 44 S C -0.250 174.370 174.600 0.034 0.000 1.142 44 S CA -0.014 58.205 58.200 0.032 0.000 0.870 44 S CB 1.370 64.594 63.200 0.041 0.000 1.112 44 S HN 0.573 nan 8.310 nan 0.000 0.466 45 T N 0.731 115.301 114.554 0.027 0.000 3.248 45 T HA 0.369 4.718 4.350 -0.000 0.000 0.271 45 T C 0.121 174.836 174.700 0.025 0.000 1.005 45 T CA -0.343 61.772 62.100 0.024 0.000 0.902 45 T CB -0.591 68.287 68.868 0.016 0.000 1.102 45 T HN 0.433 nan 8.240 nan 0.000 0.548 46 N N 1.491 120.211 118.700 0.034 0.000 2.547 46 N HA 0.187 4.927 4.740 -0.000 0.000 0.285 46 N C -0.035 175.507 175.510 0.053 0.000 1.600 46 N CA -0.231 52.839 53.050 0.033 0.000 0.872 46 N CB -0.227 38.275 38.487 0.025 0.000 1.412 46 N HN 0.194 nan 8.380 nan 0.000 0.489 47 N N -0.453 118.293 118.700 0.076 0.000 2.776 47 N HA -0.185 4.555 4.740 -0.000 0.000 0.250 47 N C -0.612 175.023 175.510 0.208 0.000 1.112 47 N CA 0.814 53.947 53.050 0.138 0.000 0.733 47 N CB -1.309 37.221 38.487 0.070 0.000 1.097 47 N HN 0.507 nan 8.380 nan 0.000 0.558 48 A N -0.475 122.421 122.820 0.127 0.000 2.531 48 A HA 0.318 4.638 4.320 -0.000 0.000 0.236 48 A C 0.730 178.347 177.584 0.055 0.000 1.062 48 A CA 0.261 52.347 52.037 0.081 0.000 0.760 48 A CB 0.474 19.494 19.000 0.034 0.000 0.995 48 A HN 0.361 nan 8.150 nan 0.000 0.501 49 V N 5.271 125.160 119.914 -0.040 0.000 2.276 49 V HA 0.032 4.152 4.120 -0.000 0.000 0.249 49 V C 1.398 177.331 176.094 -0.268 0.000 1.160 49 V CA 0.637 62.771 62.300 -0.277 0.000 1.042 49 V CB -0.803 30.851 31.823 -0.283 0.000 1.224 49 V HN 0.816 nan 8.190 nan 0.000 0.496 50 I N 0.946 121.369 120.570 -0.245 0.000 2.830 50 I HA 0.376 4.546 4.170 -0.000 0.000 0.263 50 I C 0.918 176.825 176.117 -0.351 0.000 1.230 50 I CA 0.836 62.023 61.300 -0.188 0.000 1.480 50 I CB -0.030 37.932 38.000 -0.063 0.000 1.095 50 I HN 0.543 nan 8.210 nan 0.000 0.455 51 G N -0.370 108.004 108.800 -0.710 0.000 2.667 51 G HA2 0.504 4.464 3.960 -0.000 0.000 0.294 51 G HA3 0.504 4.464 3.960 -0.000 0.000 0.294 51 G C -1.449 172.640 174.900 -1.351 0.000 1.467 51 G CA -0.202 44.089 45.100 -1.349 0.000 0.852 51 G HN 0.018 nan 8.290 nan 0.000 0.521 52 T N -0.572 113.419 114.554 -0.938 0.000 3.041 52 T HA 0.707 5.057 4.350 -0.000 0.000 0.321 52 T C -1.233 173.389 174.700 -0.130 0.000 1.184 52 T CA -0.391 61.445 62.100 -0.440 0.000 1.050 52 T CB 1.896 70.599 68.868 -0.277 0.000 1.159 52 T HN 0.857 nan 8.240 nan 0.000 0.469 53 Q N 2.443 122.290 119.800 0.078 0.000 2.472 53 Q HA 0.670 5.010 4.340 -0.000 0.000 0.281 53 Q C -1.949 174.041 176.000 -0.016 0.000 0.997 53 Q CA -0.788 55.068 55.803 0.088 0.000 0.828 53 Q CB 2.266 31.154 28.738 0.250 0.000 1.443 53 Q HN 0.546 nan 8.270 nan 0.000 0.390 54 V N 3.877 123.742 119.914 -0.083 0.000 2.394 54 V HA 0.530 4.650 4.120 -0.000 0.000 0.282 54 V C -0.318 175.604 176.094 -0.286 0.000 1.031 54 V CA -0.356 61.834 62.300 -0.185 0.000 0.881 54 V CB 1.112 32.870 31.823 -0.110 0.000 0.982 54 V HN 0.642 nan 8.190 nan 0.000 0.451 55 L N 3.653 124.520 121.223 -0.593 0.000 2.309 55 L HA 0.628 4.968 4.340 -0.000 0.000 0.261 55 L C -0.207 176.349 176.870 -0.524 0.000 1.021 55 L CA -0.732 53.754 54.840 -0.589 0.000 0.823 55 L CB 2.215 43.806 42.059 -0.780 0.000 1.366 55 L HN 0.525 nan 8.230 nan 0.000 0.423 56 N N -0.201 118.382 118.700 -0.194 0.000 2.430 56 N HA 0.112 4.852 4.740 -0.000 0.000 0.292 56 N C 0.606 176.219 175.510 0.172 0.000 1.051 56 N CA -0.076 52.971 53.050 -0.005 0.000 0.917 56 N CB 2.010 40.490 38.487 -0.012 0.000 1.164 56 N HN 0.692 nan 8.380 nan 0.000 0.484 57 S N 1.883 117.741 115.700 0.264 0.000 2.515 57 S HA 0.109 4.579 4.470 -0.000 0.000 0.231 57 S C 1.164 175.792 174.600 0.047 0.000 0.987 57 S CA 0.530 58.834 58.200 0.173 0.000 0.936 57 S CB -0.639 62.525 63.200 -0.061 0.000 0.766 57 S HN 1.002 nan 8.310 nan 0.000 0.528 58 G N 0.816 109.637 108.800 0.035 0.000 2.698 58 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.233 58 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.233 58 G C 0.636 175.530 174.900 -0.009 0.000 1.352 58 G CA -0.095 45.011 45.100 0.010 0.000 0.879 58 G HN 0.485 nan 8.290 nan 0.000 0.567 59 S N -0.117 115.577 115.700 -0.010 0.000 2.402 59 S HA -0.049 4.421 4.470 -0.000 0.000 0.229 59 S C 2.659 177.246 174.600 -0.021 0.000 1.021 59 S CA 2.260 60.451 58.200 -0.014 0.000 0.974 59 S CB -0.271 62.923 63.200 -0.010 0.000 0.800 59 S HN 1.751 nan 8.310 nan 0.000 0.484 60 S N 0.039 115.724 115.700 -0.024 0.000 2.503 60 S HA 0.355 4.825 4.470 -0.000 0.000 0.217 60 S C 1.631 176.201 174.600 -0.050 0.000 0.999 60 S CA 0.751 58.933 58.200 -0.031 0.000 0.914 60 S CB -0.029 63.156 63.200 -0.026 0.000 0.782 60 S HN 0.708 nan 8.310 nan 0.000 0.520 61 G N 1.529 110.290 108.800 -0.064 0.000 2.189 61 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.267 61 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.267 61 G C -0.012 174.809 174.900 -0.131 0.000 0.975 61 G CA 0.571 45.600 45.100 -0.118 0.000 0.644 61 G HN 0.762 nan 8.290 nan 0.000 0.537 62 K N 0.492 120.844 120.400 -0.080 0.000 2.297 62 K HA 0.537 4.856 4.320 -0.000 0.000 0.286 62 K C -0.318 176.241 176.600 -0.069 0.000 1.053 62 K CA -0.413 55.832 56.287 -0.069 0.000 0.940 62 K CB 0.832 33.305 32.500 -0.044 0.000 1.019 62 K HN 0.053 nan 8.250 nan 0.000 0.475 63 V N 4.580 124.450 119.914 -0.074 0.000 2.588 63 V HA 0.297 4.416 4.120 -0.000 0.000 0.304 63 V C -0.785 175.325 176.094 0.027 0.000 1.042 63 V CA -0.818 61.456 62.300 -0.044 0.000 0.877 63 V CB 1.618 33.311 31.823 -0.217 0.000 0.996 63 V HN 0.844 nan 8.190 nan 0.000 0.425 64 Q N 2.886 122.705 119.800 0.031 0.000 2.347 64 Q HA 0.745 5.085 4.340 -0.000 0.000 0.271 64 Q C -1.995 174.038 176.000 0.055 0.000 1.064 64 Q CA -0.495 55.311 55.803 0.005 0.000 0.800 64 Q CB 2.541 31.260 28.738 -0.031 0.000 1.304 64 Q HN 0.567 nan 8.270 nan 0.000 0.438 65 V N 3.799 123.757 119.914 0.074 0.000 2.459 65 V HA 0.407 4.527 4.120 -0.000 0.000 0.295 65 V C -0.610 175.518 176.094 0.056 0.000 1.029 65 V CA -0.544 61.816 62.300 0.101 0.000 0.874 65 V CB 1.665 33.606 31.823 0.197 0.000 0.985 65 V HN 0.817 nan 8.190 nan 0.000 0.438 66 Q N 2.873 122.699 119.800 0.042 0.000 2.345 66 Q HA 0.800 5.140 4.340 -0.000 0.000 0.268 66 Q C -1.486 174.540 176.000 0.044 0.000 1.054 66 Q CA -0.746 55.076 55.803 0.032 0.000 0.835 66 Q CB 3.008 31.753 28.738 0.011 0.000 1.339 66 Q HN 0.547 nan 8.270 nan 0.000 0.447 67 V N 1.306 121.248 119.914 0.047 0.000 2.709 67 V HA 0.655 4.775 4.120 -0.000 0.000 0.308 67 V C -0.704 175.410 176.094 0.034 0.000 1.062 67 V CA -0.590 61.741 62.300 0.051 0.000 0.901 67 V CB 1.960 33.825 31.823 0.070 0.000 1.003 67 V HN 0.941 nan 8.190 nan 0.000 0.425 68 S N 2.930 118.648 115.700 0.030 0.000 2.588 68 S HA 0.919 5.389 4.470 -0.000 0.000 0.275 68 S C -1.311 173.301 174.600 0.020 0.000 1.130 68 S CA -0.794 57.418 58.200 0.020 0.000 0.855 68 S CB 2.216 65.425 63.200 0.015 0.000 1.116 68 S HN 0.518 nan 8.310 nan 0.000 0.472 69 V N 2.079 122.001 119.914 0.013 0.000 2.638 69 V HA 0.509 4.629 4.120 -0.000 0.000 0.306 69 V C -0.503 175.596 176.094 0.008 0.000 1.052 69 V CA -0.885 61.421 62.300 0.011 0.000 0.885 69 V CB 1.278 33.105 31.823 0.006 0.000 0.999 69 V HN 1.045 nan 8.190 nan 0.000 0.424 70 N N 3.292 121.997 118.700 0.009 0.000 2.708 70 N HA -0.217 4.523 4.740 -0.000 0.000 0.249 70 N C 1.212 176.726 175.510 0.006 0.000 1.097 70 N CA 1.953 55.007 53.050 0.006 0.000 0.710 70 N CB -1.096 37.393 38.487 0.004 0.000 1.032 70 N HN 1.635 nan 8.380 nan 0.000 0.551 71 G N -1.472 107.332 108.800 0.007 0.000 2.189 71 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.267 71 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.267 71 G C 0.141 175.044 174.900 0.005 0.000 0.975 71 G CA 0.654 45.758 45.100 0.006 0.000 0.644 71 G HN 0.552 nan 8.290 nan 0.000 0.537 72 R N 0.903 121.406 120.500 0.005 0.000 2.294 72 R HA 0.419 4.759 4.340 -0.000 0.000 0.319 72 R C -2.628 173.675 176.300 0.006 0.000 0.984 72 R CA -1.849 54.253 56.100 0.004 0.000 0.861 72 R CB 1.205 31.506 30.300 0.001 0.000 1.104 72 R HN 0.075 nan 8.270 nan 0.000 0.451 73 P HA 0.020 nan 4.420 nan 0.000 0.267 73 P C -0.665 176.642 177.300 0.011 0.000 1.205 73 P CA 0.280 63.387 63.100 0.011 0.000 0.765 73 P CB 0.857 32.564 31.700 0.012 0.000 0.828 74 S N 1.562 117.270 115.700 0.014 0.000 2.601 74 S HA 0.142 4.612 4.470 -0.000 0.000 0.271 74 S C 0.003 174.622 174.600 0.032 0.000 1.305 74 S CA -0.336 57.868 58.200 0.006 0.000 1.022 74 S CB 0.241 63.443 63.200 0.004 0.000 0.940 74 S HN 0.465 nan 8.310 nan 0.000 0.525 75 D N 1.174 121.595 120.400 0.035 0.000 2.351 75 D HA 0.309 4.949 4.640 -0.000 0.000 0.251 75 D C -0.694 175.733 176.300 0.212 0.000 1.137 75 D CA 0.059 54.132 54.000 0.120 0.000 0.879 75 D CB 0.326 41.227 40.800 0.169 0.000 1.181 75 D HN 0.267 nan 8.370 nan 0.000 0.448 76 L N 3.133 124.467 121.223 0.185 0.000 2.334 76 L HA 0.692 5.032 4.340 -0.000 0.000 0.272 76 L C -0.431 176.531 176.870 0.154 0.000 1.020 76 L CA -1.234 53.718 54.840 0.185 0.000 0.812 76 L CB 1.835 43.955 42.059 0.101 0.000 1.264 76 L HN 0.188 nan 8.230 nan 0.000 0.439 77 V N 1.153 121.151 119.914 0.140 0.000 2.841 77 V HA 0.812 4.931 4.120 -0.000 0.000 0.310 77 V C -0.802 175.347 176.094 0.091 0.000 1.090 77 V CA -0.013 62.308 62.300 0.035 0.000 0.930 77 V CB 2.400 34.153 31.823 -0.117 0.000 1.014 77 V HN 0.986 nan 8.190 nan 0.000 0.425 78 S N 4.155 119.906 115.700 0.085 0.000 2.588 78 S HA 1.023 5.493 4.470 -0.000 0.000 0.269 78 S C -0.735 173.975 174.600 0.183 0.000 1.157 78 S CA -0.177 58.137 58.200 0.189 0.000 0.824 78 S CB 1.791 65.126 63.200 0.225 0.000 1.126 78 S HN 2.300 nan 8.310 nan 0.000 0.464 79 A N 0.437 123.424 122.820 0.279 0.000 2.586 79 A HA 0.784 5.103 4.320 -0.000 0.000 0.291 79 A C -1.722 176.014 177.584 0.252 0.000 1.062 79 A CA -0.683 51.491 52.037 0.229 0.000 0.666 79 A CB 1.498 20.564 19.000 0.110 0.000 1.281 79 A HN 0.976 nan 8.150 nan 0.000 0.421 80 Q N 0.634 120.552 119.800 0.198 0.000 2.337 80 Q HA 0.700 5.040 4.340 -0.000 0.000 0.266 80 Q C -1.767 174.268 176.000 0.059 0.000 1.023 80 Q CA -0.618 55.248 55.803 0.105 0.000 0.829 80 Q CB 2.022 30.861 28.738 0.168 0.000 1.306 80 Q HN 0.701 nan 8.270 nan 0.000 0.449 81 V N 4.885 124.816 119.914 0.029 0.000 2.680 81 V HA 0.578 4.698 4.120 -0.000 0.000 0.309 81 V C -0.442 175.660 176.094 0.013 0.000 1.052 81 V CA -0.696 61.620 62.300 0.026 0.000 0.908 81 V CB 1.931 33.760 31.823 0.010 0.000 1.001 81 V HN 0.729 nan 8.190 nan 0.000 0.431 82 I N 4.701 125.270 120.570 -0.001 0.000 2.466 82 I HA 0.483 4.653 4.170 -0.000 0.000 0.289 82 I C -0.918 175.198 176.117 -0.003 0.000 1.026 82 I CA -0.443 60.835 61.300 -0.038 0.000 1.078 82 I CB 1.923 39.894 38.000 -0.047 0.000 1.249 82 I HN 0.305 nan 8.210 nan 0.000 0.429 83 L N 4.656 125.884 121.223 0.009 0.000 2.317 83 L HA 0.365 4.704 4.340 -0.000 0.000 0.281 83 L C 1.060 177.928 176.870 -0.004 0.000 1.024 83 L CA -0.523 54.329 54.840 0.020 0.000 0.810 83 L CB 1.671 43.772 42.059 0.071 0.000 1.240 83 L HN 0.745 nan 8.230 nan 0.000 0.427 84 T N 2.220 116.773 114.554 -0.002 0.000 3.799 84 T HA -0.269 4.080 4.350 -0.000 0.000 0.358 84 T C 0.980 175.674 174.700 -0.010 0.000 0.759 84 T CA 1.295 63.392 62.100 -0.004 0.000 1.869 84 T CB -1.170 67.697 68.868 -0.002 0.000 1.837 84 T HN 0.906 nan 8.240 nan 0.000 0.762 85 N N -0.586 118.107 118.700 -0.011 0.000 2.753 85 N HA -0.171 4.569 4.740 -0.000 0.000 0.251 85 N C 0.470 175.970 175.510 -0.016 0.000 1.097 85 N CA 2.121 55.166 53.050 -0.008 0.000 0.786 85 N CB -0.494 37.994 38.487 0.001 0.000 1.137 85 N HN 0.778 nan 8.380 nan 0.000 0.566 86 E N -1.660 118.516 120.200 -0.041 0.000 2.661 86 E HA 0.205 4.554 4.350 -0.000 0.000 0.202 86 E C -0.328 176.191 176.600 -0.136 0.000 0.911 86 E CA -0.139 56.227 56.400 -0.055 0.000 1.581 86 E CB 0.071 29.751 29.700 -0.034 0.000 1.667 86 E HN 0.249 nan 8.360 nan 0.000 0.911 87 L N 2.633 123.757 121.223 -0.166 0.000 2.272 87 L HA 0.419 4.759 4.340 -0.000 0.000 0.289 87 L C -1.117 175.479 176.870 -0.456 0.000 1.032 87 L CA -0.249 54.414 54.840 -0.294 0.000 0.810 87 L CB 0.854 42.817 42.059 -0.160 0.000 1.205 87 L HN -0.165 nan 8.230 nan 0.000 0.422 88 N N 4.336 122.508 118.700 -0.879 0.000 2.361 88 N HA 0.664 5.404 4.740 -0.000 0.000 0.302 88 N C -1.645 173.133 175.510 -1.220 0.000 1.074 88 N CA -0.110 52.274 53.050 -1.111 0.000 0.850 88 N CB 1.360 38.536 38.487 -2.186 0.000 1.228 88 N HN 0.322 nan 8.380 nan 0.000 0.491 89 F N 0.647 120.259 119.950 -0.564 0.000 2.529 89 F HA 0.679 5.207 4.527 0.000 0.000 0.320 89 F C -0.098 175.513 175.800 -0.315 0.000 1.118 89 F CA -1.066 56.728 58.000 -0.344 0.000 0.915 89 F CB 1.746 40.634 39.000 -0.187 0.000 1.161 89 F HN 0.380 nan 8.300 nan 0.000 0.445 90 A N 5.002 127.739 122.820 -0.137 0.000 2.287 90 A HA 0.870 5.190 4.320 -0.000 0.000 0.317 90 A C -1.158 176.277 177.584 -0.249 0.000 1.220 90 A CA -0.543 51.210 52.037 -0.474 0.000 0.835 90 A CB 0.560 18.832 19.000 -1.213 0.000 1.180 90 A HN 0.793 nan 8.150 nan 0.000 0.500 91 L N 2.854 124.052 121.223 -0.041 0.000 2.346 91 L HA 0.717 5.057 4.340 -0.000 0.000 0.276 91 L C -0.879 176.147 176.870 0.260 0.000 1.006 91 L CA -0.945 53.969 54.840 0.124 0.000 0.817 91 L CB 2.062 44.176 42.059 0.092 0.000 1.272 91 L HN 0.405 nan 8.230 nan 0.000 0.421 92 V N 1.258 121.324 119.914 0.252 0.000 2.638 92 V HA 0.769 4.889 4.120 -0.000 0.000 0.306 92 V C 0.215 176.436 176.094 0.212 0.000 1.052 92 V CA -0.484 61.974 62.300 0.264 0.000 0.885 92 V CB 1.883 33.884 31.823 0.296 0.000 0.999 92 V HN 0.881 nan 8.190 nan 0.000 0.424 93 G N 2.119 111.040 108.800 0.202 0.000 2.511 93 G HA2 0.838 4.798 3.960 -0.000 0.000 0.318 93 G HA3 0.838 4.798 3.960 -0.000 0.000 0.318 93 G C -0.665 174.396 174.900 0.269 0.000 1.210 93 G CA -0.316 44.919 45.100 0.224 0.000 0.969 93 G HN 1.076 nan 8.290 nan 0.000 0.484 94 S N -0.840 114.997 115.700 0.229 0.000 2.537 94 S HA 0.658 5.128 4.470 -0.000 0.000 0.270 94 S C -1.531 172.999 174.600 -0.116 0.000 1.142 94 S CA -0.866 57.411 58.200 0.130 0.000 0.870 94 S CB 2.525 65.782 63.200 0.095 0.000 1.112 94 S HN 0.691 nan 8.310 nan 0.000 0.466 95 E N 0.776 120.778 120.200 -0.330 0.000 2.218 95 E HA 0.474 4.824 4.350 -0.000 0.000 0.263 95 E C -0.661 175.794 176.600 -0.242 0.000 0.879 95 E CA -0.560 55.522 56.400 -0.530 0.000 0.762 95 E CB 1.482 30.432 29.700 -1.251 0.000 1.166 95 E HN 0.708 nan 8.360 nan 0.000 0.415 96 D N 2.401 122.705 120.400 -0.160 0.000 2.369 96 D HA 0.251 4.891 4.640 -0.000 0.000 0.211 96 D C 0.699 176.955 176.300 -0.073 0.000 1.077 96 D CA 0.218 54.168 54.000 -0.084 0.000 0.842 96 D CB 0.575 41.347 40.800 -0.046 0.000 0.947 96 D HN 0.400 nan 8.370 nan 0.000 0.509 97 G N -0.462 108.278 108.800 -0.099 0.000 3.100 97 G HA2 0.375 4.335 3.960 -0.000 0.000 0.174 97 G HA3 0.375 4.335 3.960 -0.000 0.000 0.174 97 G C 0.378 175.238 174.900 -0.066 0.000 1.136 97 G CA 0.083 45.144 45.100 -0.064 0.000 0.881 97 G HN 0.130 nan 8.290 nan 0.000 0.616 98 T N -1.861 112.666 114.554 -0.045 0.000 2.975 98 T HA 0.138 4.488 4.350 -0.000 0.000 0.257 98 T C 1.171 175.862 174.700 -0.015 0.000 1.003 98 T CA 1.189 63.275 62.100 -0.023 0.000 0.932 98 T CB 0.424 69.287 68.868 -0.009 0.000 1.087 98 T HN 0.407 nan 8.240 nan 0.000 0.512 99 D N 1.642 122.027 120.400 -0.025 0.000 2.347 99 D HA -0.030 4.610 4.640 -0.000 0.000 0.213 99 D C 0.323 176.633 176.300 0.016 0.000 0.985 99 D CA 0.027 54.025 54.000 -0.004 0.000 0.879 99 D CB -0.768 40.028 40.800 -0.006 0.000 0.919 99 D HN 0.220 nan 8.370 nan 0.000 0.526 100 N N 1.354 120.047 118.700 -0.011 0.000 2.735 100 N HA -0.164 4.576 4.740 -0.000 0.000 0.248 100 N C -0.017 175.603 175.510 0.183 0.000 1.083 100 N CA 1.195 54.301 53.050 0.094 0.000 0.703 100 N CB -1.513 37.105 38.487 0.218 0.000 1.005 100 N HN 0.621 nan 8.380 nan 0.000 0.550 101 D N -1.567 118.867 120.400 0.057 0.000 2.323 101 D HA -0.095 4.545 4.640 -0.000 0.000 0.209 101 D C 0.679 177.080 176.300 0.168 0.000 0.973 101 D CA 0.210 54.268 54.000 0.097 0.000 0.874 101 D CB -0.386 40.437 40.800 0.039 0.000 0.930 101 D HN 0.514 nan 8.370 nan 0.000 0.521 102 Y N 0.357 120.669 120.300 0.021 0.000 4.079 102 Y HA -0.291 4.258 4.550 -0.003 0.000 0.223 102 Y C 0.635 176.556 175.900 0.035 0.000 1.155 102 Y CA 0.838 58.955 58.100 0.029 0.000 1.805 102 Y CB -2.355 36.121 38.460 0.027 0.000 1.571 102 Y HN 0.363 nan 8.280 nan 0.000 0.654 103 N N -1.919 116.825 118.700 0.074 0.000 2.200 103 N HA 0.060 4.800 4.740 -0.000 0.000 0.224 103 N C 0.629 176.174 175.510 0.059 0.000 1.179 103 N CA 0.526 53.619 53.050 0.072 0.000 0.877 103 N CB 0.203 38.719 38.487 0.047 0.000 1.072 103 N HN 0.225 nan 8.380 nan 0.000 0.519 104 D N 1.007 121.423 120.400 0.026 0.000 2.117 104 D HA 0.028 4.668 4.640 -0.000 0.000 0.198 104 D C 0.182 176.520 176.300 0.062 0.000 0.982 104 D CA 1.070 55.083 54.000 0.021 0.000 0.828 104 D CB 0.187 40.973 40.800 -0.024 0.000 0.967 104 D HN 0.480 nan 8.370 nan 0.000 0.464 105 A N 0.476 123.347 122.820 0.084 0.000 2.356 105 A HA 0.549 4.869 4.320 -0.000 0.000 0.310 105 A C -0.774 176.913 177.584 0.171 0.000 1.075 105 A CA -0.545 51.572 52.037 0.134 0.000 0.746 105 A CB 1.949 21.024 19.000 0.126 0.000 1.221 105 A HN -0.083 nan 8.150 nan 0.000 0.443 106 V N 2.783 122.838 119.914 0.236 0.000 2.459 106 V HA 0.566 4.685 4.120 -0.000 0.000 0.295 106 V C -0.429 175.885 176.094 0.368 0.000 1.029 106 V CA -0.451 62.011 62.300 0.270 0.000 0.874 106 V CB 1.588 33.542 31.823 0.219 0.000 0.985 106 V HN 0.676 nan 8.190 nan 0.000 0.438 107 V N 5.285 125.385 119.914 0.310 0.000 2.588 107 V HA 0.556 4.676 4.120 -0.000 0.000 0.304 107 V C -0.465 175.809 176.094 0.301 0.000 1.042 107 V CA -0.628 61.859 62.300 0.312 0.000 0.877 107 V CB 2.139 34.126 31.823 0.275 0.000 0.996 107 V HN 0.580 nan 8.190 nan 0.000 0.425 108 V N 6.045 126.154 119.914 0.325 0.000 2.448 108 V HA 0.543 4.662 4.120 -0.000 0.000 0.295 108 V C -0.332 175.918 176.094 0.259 0.000 1.025 108 V CA -0.404 62.070 62.300 0.291 0.000 0.859 108 V CB 1.871 33.913 31.823 0.365 0.000 0.988 108 V HN 0.697 nan 8.190 nan 0.000 0.431 109 I N 6.264 126.954 120.570 0.200 0.000 2.404 109 I HA 0.505 4.675 4.170 -0.000 0.000 0.293 109 I C -0.437 175.805 176.117 0.209 0.000 0.992 109 I CA -0.340 61.105 61.300 0.241 0.000 1.149 109 I CB 1.683 39.760 38.000 0.129 0.000 1.315 109 I HN 0.774 nan 8.210 nan 0.000 0.446 110 N N 6.509 125.354 118.700 0.241 0.000 2.225 110 N HA 0.545 5.285 4.740 -0.000 0.000 0.298 110 N C -1.677 173.965 175.510 0.219 0.000 1.076 110 N CA -0.686 52.352 53.050 -0.019 0.000 0.792 110 N CB 2.432 40.808 38.487 -0.185 0.000 1.498 110 N HN 0.729 nan 8.380 nan 0.000 0.474 111 W N -0.287 120.903 121.300 -0.184 0.000 3.066 111 W HA 0.652 5.312 4.660 -0.001 0.000 0.330 111 W C -3.116 173.316 176.519 -0.145 0.000 1.253 111 W CA -1.549 55.739 57.345 -0.095 0.000 1.187 111 W CB 0.251 29.704 29.460 -0.012 0.000 1.434 111 W HN 0.298 nan 8.180 nan 0.000 0.572 112 P HA 0.266 nan 4.420 nan 0.000 0.274 112 P C -0.557 176.802 177.300 0.100 0.000 1.256 112 P CA 0.046 63.273 63.100 0.212 0.000 0.795 112 P CB 1.525 33.312 31.700 0.145 0.000 1.038 113 L N -0.522 120.765 121.223 0.107 0.000 2.335 113 L HA 0.740 5.080 4.340 -0.000 0.000 0.268 113 L C 1.077 177.970 176.870 0.038 0.000 1.016 113 L CA -0.427 54.448 54.840 0.059 0.000 0.805 113 L CB 0.740 42.835 42.059 0.059 0.000 1.311 113 L HN 0.761 nan 8.230 nan 0.000 0.456 114 G N 0.000 108.814 108.800 0.024 0.000 5.446 114 G HA2 0.000 3.960 3.960 -0.000 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