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 1j1y_1_A DATA FIRST_RESID 2 DATA SEQUENCE RDPFMEALGL KVLHLAPGEA VVAGEVRADH LNLHGTAHGG FLYALADSAF DATA SEQUENCE ALASNTRGPA VALSCRMDYF RPLGAGARVE ARAVEVNLSR RTATYRVEVV DATA SEQUENCE SEGKLVALFT GTVFRL 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.307 176.300 0.011 0.000 0.893 2 R CA 0.000 56.100 56.100 0.001 0.000 0.921 2 R CB 0.000 30.301 30.300 0.002 0.000 0.687 3 D N 1.881 122.290 120.400 0.014 0.000 2.371 3 D HA 0.092 4.732 4.640 0.000 0.000 0.256 3 D C -1.692 174.645 176.300 0.062 0.000 1.193 3 D CA -1.575 52.447 54.000 0.037 0.000 0.881 3 D CB 1.431 42.253 40.800 0.037 0.000 1.143 3 D HN 0.087 nan 8.370 nan 0.000 0.473 4 P HA -0.167 nan 4.420 nan 0.000 0.214 4 P C 1.312 178.712 177.300 0.166 0.000 1.163 4 P CA 0.830 63.991 63.100 0.102 0.000 0.889 4 P CB -0.021 31.736 31.700 0.095 0.000 0.790 5 F N -0.751 119.211 119.950 0.019 0.000 2.171 5 F HA -0.121 4.406 4.527 -0.000 0.000 0.300 5 F C 2.247 178.067 175.800 0.032 0.000 1.090 5 F CA 1.409 59.427 58.000 0.029 0.000 1.293 5 F CB -0.864 38.153 39.000 0.028 0.000 1.013 5 F HN -0.196 nan 8.300 nan 0.000 0.486 6 M N -0.283 119.330 119.600 0.022 0.000 2.086 6 M HA -0.230 4.250 4.480 0.000 0.000 0.261 6 M C 2.160 178.420 176.300 -0.066 0.000 1.067 6 M CA 1.871 57.121 55.300 -0.083 0.000 1.116 6 M CB -0.574 32.009 32.600 -0.028 0.000 1.348 6 M HN 0.143 nan 8.290 nan 0.000 0.407 7 E N 0.248 120.442 120.200 -0.010 0.000 2.051 7 E HA -0.187 4.163 4.350 0.000 0.000 0.192 7 E C 2.040 178.642 176.600 0.004 0.000 0.991 7 E CA 1.364 57.767 56.400 0.004 0.000 0.799 7 E CB -0.177 29.536 29.700 0.022 0.000 0.748 7 E HN 0.513 nan 8.360 nan 0.000 0.449 8 A N 0.997 123.819 122.820 0.004 0.000 2.024 8 A HA -0.135 4.185 4.320 0.000 0.000 0.220 8 A C 2.047 179.636 177.584 0.008 0.000 1.164 8 A CA 1.036 53.083 52.037 0.017 0.000 0.643 8 A CB -0.388 18.651 19.000 0.066 0.000 0.806 8 A HN 0.152 nan 8.150 nan 0.000 0.451 9 L N -1.486 119.697 121.223 -0.068 0.000 2.592 9 L HA 0.212 4.553 4.340 0.000 0.000 0.227 9 L C 1.568 178.540 176.870 0.169 0.000 1.127 9 L CA 0.456 55.324 54.840 0.046 0.000 0.884 9 L CB -0.145 41.793 42.059 -0.201 0.000 1.065 9 L HN 0.566 nan 8.230 nan 0.000 0.457 10 G N 0.905 109.755 108.800 0.082 0.000 2.147 10 G HA2 -0.266 3.694 3.960 0.000 0.000 0.244 10 G HA3 -0.266 3.694 3.960 0.000 0.000 0.244 10 G C 0.151 175.094 174.900 0.072 0.000 1.005 10 G CA -0.152 45.000 45.100 0.087 0.000 0.713 10 G HN 0.238 nan 8.290 nan 0.000 0.515 11 L N -0.072 121.166 121.223 0.025 0.000 2.371 11 L HA 0.575 4.915 4.340 0.000 0.000 0.272 11 L C 0.386 177.250 176.870 -0.009 0.000 1.124 11 L CA -0.456 54.381 54.840 -0.005 0.000 0.816 11 L CB 0.956 42.970 42.059 -0.074 0.000 1.129 11 L HN -0.089 nan 8.230 nan 0.000 0.448 12 K N 2.133 122.530 120.400 -0.006 0.000 2.318 12 K HA 0.477 4.797 4.320 0.000 0.000 0.249 12 K C -1.017 175.575 176.600 -0.013 0.000 0.942 12 K CA -0.800 55.483 56.287 -0.005 0.000 0.808 12 K CB 2.705 35.210 32.500 0.007 0.000 1.189 12 K HN 0.210 nan 8.250 nan 0.000 0.428 13 V N 4.682 124.587 119.914 -0.015 0.000 2.389 13 V HA 0.141 4.261 4.120 0.000 0.000 0.264 13 V C 1.569 177.664 176.094 0.002 0.000 1.049 13 V CA -0.135 62.154 62.300 -0.018 0.000 0.932 13 V CB 0.298 32.102 31.823 -0.032 0.000 1.011 13 V HN 0.629 nan 8.190 nan 0.000 0.475 14 L N 3.604 124.840 121.223 0.022 0.000 2.298 14 L HA 0.260 4.600 4.340 0.000 0.000 0.209 14 L C 0.909 177.845 176.870 0.110 0.000 1.084 14 L CA 0.720 55.591 54.840 0.052 0.000 0.816 14 L CB 0.069 42.158 42.059 0.051 0.000 0.967 14 L HN 0.692 nan 8.230 nan 0.000 0.460 15 H N -0.392 118.668 119.070 -0.016 0.000 3.038 15 H HA 0.468 5.024 4.556 0.001 0.000 0.362 15 H C -2.019 173.298 175.328 -0.018 0.000 1.167 15 H CA -0.666 55.374 56.048 -0.013 0.000 1.197 15 H CB 2.811 32.569 29.762 -0.007 0.000 1.840 15 H HN -0.123 nan 8.280 nan 0.000 0.540 16 L N 3.954 124.776 121.223 -0.668 0.000 2.562 16 L HA 0.708 5.049 4.340 0.000 0.000 0.266 16 L C -1.732 174.843 176.870 -0.492 0.000 0.949 16 L CA 0.019 54.600 54.840 -0.432 0.000 0.879 16 L CB 1.239 43.173 42.059 -0.209 0.000 1.278 16 L HN 0.821 nan 8.230 nan 0.000 0.404 17 A N 4.651 127.279 122.820 -0.321 0.000 2.593 17 A HA 0.967 5.287 4.320 0.000 0.000 0.290 17 A C -2.975 174.584 177.584 -0.041 0.000 1.126 17 A CA -1.548 50.399 52.037 -0.151 0.000 0.695 17 A CB 1.366 20.332 19.000 -0.055 0.000 1.290 17 A HN 0.488 nan 8.150 nan 0.000 0.414 18 P HA 0.268 nan 4.420 nan 0.000 0.260 18 P C 0.979 178.317 177.300 0.063 0.000 1.185 18 P CA 2.381 65.494 63.100 0.022 0.000 0.763 18 P CB 0.393 32.107 31.700 0.022 0.000 0.776 19 G N 2.309 111.166 108.800 0.095 0.000 2.184 19 G HA2 -0.236 3.724 3.960 0.000 0.000 0.264 19 G HA3 -0.236 3.724 3.960 0.000 0.000 0.264 19 G C -0.060 174.969 174.900 0.214 0.000 0.975 19 G CA 0.494 45.712 45.100 0.196 0.000 0.642 19 G HN 0.666 nan 8.290 nan 0.000 0.536 20 E N -1.249 119.026 120.200 0.124 0.000 2.413 20 E HA 0.824 5.174 4.350 0.000 0.000 0.277 20 E C -0.593 176.053 176.600 0.077 0.000 0.958 20 E CA -0.742 55.738 56.400 0.134 0.000 0.779 20 E CB 1.978 31.780 29.700 0.171 0.000 1.278 20 E HN 1.520 nan 8.360 nan 0.000 0.456 21 A N 0.904 123.780 122.820 0.094 0.000 2.594 21 A HA 0.561 4.882 4.320 0.000 0.000 0.296 21 A C -1.663 175.969 177.584 0.079 0.000 1.061 21 A CA -0.690 51.382 52.037 0.058 0.000 0.689 21 A CB 1.928 20.903 19.000 -0.041 0.000 1.280 21 A HN 0.356 nan 8.150 nan 0.000 0.406 22 V N 1.572 121.540 119.914 0.091 0.000 2.483 22 V HA 0.583 4.703 4.120 0.000 0.000 0.297 22 V C -0.537 175.564 176.094 0.012 0.000 1.027 22 V CA -0.549 61.783 62.300 0.053 0.000 0.855 22 V CB 1.499 33.370 31.823 0.080 0.000 0.995 22 V HN 0.774 nan 8.190 nan 0.000 0.424 23 V N 3.714 123.611 119.914 -0.028 0.000 2.555 23 V HA 0.916 5.036 4.120 0.000 0.000 0.302 23 V C 0.264 176.334 176.094 -0.040 0.000 1.038 23 V CA -0.373 61.899 62.300 -0.047 0.000 0.887 23 V CB 1.874 33.642 31.823 -0.092 0.000 0.991 23 V HN 1.014 nan 8.190 nan 0.000 0.434 24 A N 2.840 125.647 122.820 -0.021 0.000 2.380 24 A HA 1.047 5.368 4.320 0.000 0.000 0.315 24 A C -0.025 177.571 177.584 0.021 0.000 1.101 24 A CA -0.026 52.011 52.037 0.001 0.000 0.771 24 A CB 2.061 21.072 19.000 0.017 0.000 1.287 24 A HN 1.330 nan 8.150 nan 0.000 0.436 25 G N -0.497 108.340 108.800 0.063 0.000 2.600 25 G HA2 0.564 4.524 3.960 0.000 0.000 0.293 25 G HA3 0.564 4.524 3.960 0.000 0.000 0.293 25 G C -1.713 173.299 174.900 0.186 0.000 1.408 25 G CA -0.383 44.801 45.100 0.141 0.000 0.782 25 G HN 0.795 nan 8.290 nan 0.000 0.482 26 E N -0.716 119.622 120.200 0.230 0.000 2.266 26 E HA 0.520 4.870 4.350 0.000 0.000 0.268 26 E C -0.874 175.825 176.600 0.164 0.000 0.879 26 E CA -0.716 55.783 56.400 0.166 0.000 0.762 26 E CB 2.640 32.392 29.700 0.086 0.000 1.199 26 E HN 0.240 nan 8.360 nan 0.000 0.422 27 V N 4.905 124.874 119.914 0.092 0.000 2.397 27 V HA 0.185 4.306 4.120 0.000 0.000 0.262 27 V C 0.479 176.513 176.094 -0.101 0.000 1.047 27 V CA 0.214 62.480 62.300 -0.057 0.000 1.003 27 V CB -0.039 31.788 31.823 0.006 0.000 1.037 27 V HN 0.583 nan 8.190 nan 0.000 0.480 28 R N 3.399 123.752 120.500 -0.245 0.000 2.549 28 R HA 0.594 4.935 4.340 0.000 0.000 0.259 28 R C 1.577 177.650 176.300 -0.377 0.000 1.095 28 R CA -0.172 55.690 56.100 -0.398 0.000 1.148 28 R CB 0.622 30.538 30.300 -0.640 0.000 1.181 28 R HN 0.627 nan 8.270 nan 0.000 0.571 29 A N 1.190 123.847 122.820 -0.272 0.000 1.978 29 A HA -0.183 4.138 4.320 0.000 0.000 0.220 29 A C 1.181 178.647 177.584 -0.198 0.000 1.170 29 A CA 1.964 53.892 52.037 -0.182 0.000 0.636 29 A CB -0.524 18.399 19.000 -0.129 0.000 0.810 29 A HN 0.846 nan 8.150 nan 0.000 0.448 30 D N -1.666 118.544 120.400 -0.317 0.000 2.325 30 D HA -0.022 4.618 4.640 0.000 0.000 0.234 30 D C 0.596 176.810 176.300 -0.142 0.000 1.122 30 D CA 0.406 54.272 54.000 -0.223 0.000 0.850 30 D CB -0.831 39.850 40.800 -0.198 0.000 0.921 30 D HN 0.751 nan 8.370 nan 0.000 0.513 31 H N -0.675 118.273 119.070 -0.203 0.000 2.893 31 H HA 0.315 4.871 4.556 -0.000 0.000 0.270 31 H C 0.373 175.634 175.328 -0.111 0.000 1.095 31 H CA -0.537 55.340 56.048 -0.285 0.000 1.186 31 H CB 1.084 30.346 29.762 -0.833 0.000 1.562 31 H HN -0.041 nan 8.280 nan 0.000 0.536 32 L N 1.813 123.061 121.223 0.042 0.000 2.421 32 L HA 0.188 4.528 4.340 0.000 0.000 0.263 32 L C 0.373 177.319 176.870 0.125 0.000 1.122 32 L CA -0.917 53.965 54.840 0.071 0.000 0.804 32 L CB 0.676 42.746 42.059 0.017 0.000 1.150 32 L HN 0.328 nan 8.230 nan 0.000 0.457 33 N N 0.546 119.312 118.700 0.111 0.000 2.604 33 N HA 0.315 5.056 4.740 0.000 0.000 0.297 33 N C 0.552 176.042 175.510 -0.032 0.000 1.266 33 N CA -0.810 52.285 53.050 0.075 0.000 0.961 33 N CB 0.410 38.877 38.487 -0.033 0.000 1.166 33 N HN 0.479 nan 8.380 nan 0.000 0.601 34 L N -0.968 120.157 121.223 -0.164 0.000 2.131 34 L HA -0.142 4.198 4.340 0.000 0.000 0.210 34 L C 1.662 178.413 176.870 -0.198 0.000 1.092 34 L CA 1.147 55.859 54.840 -0.213 0.000 0.759 34 L CB -0.648 41.223 42.059 -0.313 0.000 0.903 34 L HN 0.554 nan 8.230 nan 0.000 0.435 35 H N -0.137 118.928 119.070 -0.009 0.000 2.524 35 H HA 0.045 4.604 4.556 0.005 0.000 0.282 35 H C 1.834 177.160 175.328 -0.004 0.000 1.016 35 H CA 0.954 56.995 56.048 -0.011 0.000 1.270 35 H CB 0.147 29.894 29.762 -0.024 0.000 1.394 35 H HN 0.464 nan 8.280 nan 0.000 0.568 36 G N 1.096 109.946 108.800 0.084 0.000 2.157 36 G HA2 -0.276 3.684 3.960 0.000 0.000 0.239 36 G HA3 -0.276 3.684 3.960 0.000 0.000 0.239 36 G C 0.642 175.577 174.900 0.060 0.000 0.982 36 G CA 0.538 45.671 45.100 0.055 0.000 0.650 36 G HN 0.653 nan 8.290 nan 0.000 0.527 37 T N -1.873 112.731 114.554 0.084 0.000 2.949 37 T HA 0.833 5.183 4.350 0.000 0.000 0.287 37 T C 0.620 175.372 174.700 0.087 0.000 1.034 37 T CA 0.339 62.484 62.100 0.075 0.000 1.018 37 T CB 1.944 70.854 68.868 0.070 0.000 1.135 37 T HN 1.791 nan 8.240 nan 0.000 0.532 38 A N 1.997 124.879 122.820 0.104 0.000 2.548 38 A HA 0.168 4.489 4.320 0.000 0.000 0.247 38 A C 0.584 178.280 177.584 0.188 0.000 1.067 38 A CA -0.127 52.008 52.037 0.163 0.000 0.757 38 A CB -0.761 18.378 19.000 0.232 0.000 0.996 38 A HN 0.930 nan 8.150 nan 0.000 0.504 39 H N 2.354 121.508 119.070 0.140 0.000 2.848 39 H HA 0.102 4.659 4.556 0.002 0.000 0.341 39 H C 1.613 177.032 175.328 0.151 0.000 1.060 39 H CA 1.086 57.206 56.048 0.120 0.000 1.444 39 H CB 1.076 30.915 29.762 0.129 0.000 1.446 39 H HN 0.691 nan 8.280 nan 0.000 0.583 40 G N 3.215 111.996 108.800 -0.031 0.000 2.450 40 G HA2 -0.271 3.689 3.960 0.000 0.000 0.220 40 G HA3 -0.271 3.689 3.960 0.000 0.000 0.220 40 G C 1.636 176.798 174.900 0.436 0.000 1.130 40 G CA 0.611 45.746 45.100 0.058 0.000 0.760 40 G HN 0.711 nan 8.290 nan 0.000 0.557 41 G N 0.103 109.304 108.800 0.669 0.000 2.422 41 G HA2 -0.113 3.847 3.960 0.000 0.000 0.218 41 G HA3 -0.113 3.847 3.960 0.000 0.000 0.218 41 G C 1.531 176.653 174.900 0.370 0.000 1.140 41 G CA 0.809 46.175 45.100 0.444 0.000 0.775 41 G HN 0.383 nan 8.290 nan 0.000 0.545 42 F N 1.221 121.301 119.950 0.217 0.000 2.128 42 F HA 0.144 4.671 4.527 -0.001 0.000 0.295 42 F C 2.367 178.212 175.800 0.074 0.000 1.100 42 F CA 0.893 58.917 58.000 0.040 0.000 1.260 42 F CB -0.236 38.732 39.000 -0.054 0.000 1.009 42 F HN 0.022 nan 8.300 nan 0.000 0.476 43 L N -0.874 120.392 121.223 0.071 0.000 2.083 43 L HA -0.243 4.097 4.340 0.000 0.000 0.209 43 L C 2.387 179.247 176.870 -0.017 0.000 1.083 43 L CA 1.664 56.489 54.840 -0.025 0.000 0.752 43 L CB -1.046 41.159 42.059 0.243 0.000 0.899 43 L HN 0.268 nan 8.230 nan 0.000 0.433 44 Y N 0.735 121.068 120.300 0.055 0.000 2.200 44 Y HA -0.207 4.343 4.550 -0.001 0.000 0.290 44 Y C 2.513 178.396 175.900 -0.028 0.000 1.137 44 Y CA 1.151 59.295 58.100 0.073 0.000 1.163 44 Y CB -0.202 38.375 38.460 0.194 0.000 0.988 44 Y HN 0.085 nan 8.280 nan 0.000 0.518 45 A N 0.194 123.103 122.820 0.149 0.000 1.908 45 A HA -0.209 4.111 4.320 0.000 0.000 0.218 45 A C 2.168 179.614 177.584 -0.230 0.000 1.181 45 A CA 1.829 53.900 52.037 0.056 0.000 0.627 45 A CB -1.221 17.810 19.000 0.052 0.000 0.818 45 A HN 0.561 nan 8.150 nan 0.000 0.445 46 L N -0.304 120.663 121.223 -0.426 0.000 2.017 46 L HA -0.041 4.300 4.340 0.000 0.000 0.208 46 L C 2.667 179.306 176.870 -0.385 0.000 1.073 46 L CA 2.324 56.898 54.840 -0.443 0.000 0.745 46 L CB -0.851 40.874 42.059 -0.556 0.000 0.894 46 L HN 0.325 nan 8.230 nan 0.000 0.432 47 A N -0.861 121.679 122.820 -0.466 0.000 1.902 47 A HA -0.273 4.048 4.320 0.000 0.000 0.217 47 A C 2.099 179.105 177.584 -0.963 0.000 1.181 47 A CA 1.844 53.471 52.037 -0.683 0.000 0.623 47 A CB -1.078 17.471 19.000 -0.751 0.000 0.818 47 A HN 0.590 nan 8.150 nan 0.000 0.443 48 D N -0.576 119.275 120.400 -0.915 0.000 2.144 48 D HA -0.098 4.542 4.640 0.000 0.000 0.199 48 D C 2.076 178.255 176.300 -0.201 0.000 0.984 48 D CA 1.596 55.252 54.000 -0.575 0.000 0.834 48 D CB 0.023 40.653 40.800 -0.282 0.000 0.955 48 D HN 0.355 nan 8.370 nan 0.000 0.465 49 S N -0.440 115.137 115.700 -0.206 0.000 2.368 49 S HA -0.109 4.361 4.470 0.000 0.000 0.224 49 S C 2.080 176.589 174.600 -0.152 0.000 1.029 49 S CA 0.996 59.117 58.200 -0.131 0.000 0.988 49 S CB -0.393 62.731 63.200 -0.127 0.000 0.838 49 S HN 0.462 nan 8.310 nan 0.000 0.462 50 A N 1.094 123.799 122.820 -0.192 0.000 1.930 50 A HA -0.029 4.292 4.320 0.000 0.000 0.217 50 A C 1.884 179.382 177.584 -0.143 0.000 1.175 50 A CA 1.286 53.231 52.037 -0.154 0.000 0.627 50 A CB -0.813 18.096 19.000 -0.151 0.000 0.815 50 A HN 0.498 nan 8.150 nan 0.000 0.443 51 F N 1.368 121.096 119.950 -0.371 0.000 2.095 51 F HA -0.101 4.427 4.527 0.002 0.000 0.298 51 F C 2.426 178.029 175.800 -0.327 0.000 1.104 51 F CA 1.211 59.002 58.000 -0.348 0.000 1.232 51 F CB -0.729 38.036 39.000 -0.391 0.000 0.987 51 F HN 0.238 nan 8.300 nan 0.000 0.475 52 A N 0.896 123.474 122.820 -0.402 0.000 1.877 52 A HA -0.125 4.195 4.320 0.000 0.000 0.216 52 A C 2.372 179.737 177.584 -0.365 0.000 1.186 52 A CA 1.886 53.647 52.037 -0.459 0.000 0.620 52 A CB -1.258 17.612 19.000 -0.217 0.000 0.822 52 A HN 0.517 nan 8.150 nan 0.000 0.443 53 L N -0.845 120.225 121.223 -0.255 0.000 2.017 53 L HA -0.191 4.149 4.340 0.000 0.000 0.208 53 L C 3.121 179.853 176.870 -0.230 0.000 1.073 53 L CA 1.119 55.840 54.840 -0.198 0.000 0.745 53 L CB -0.546 41.429 42.059 -0.140 0.000 0.894 53 L HN 0.441 nan 8.230 nan 0.000 0.432 54 A N 0.134 122.783 122.820 -0.284 0.000 1.877 54 A HA -0.214 4.106 4.320 0.000 0.000 0.216 54 A C 2.527 179.844 177.584 -0.444 0.000 1.186 54 A CA 2.020 53.885 52.037 -0.286 0.000 0.620 54 A CB -0.749 18.104 19.000 -0.245 0.000 0.822 54 A HN 0.521 nan 8.150 nan 0.000 0.443 55 S N 0.431 115.648 115.700 -0.805 0.000 2.402 55 S HA -0.156 4.314 4.470 0.000 0.000 0.229 55 S C 1.557 175.995 174.600 -0.270 0.000 1.021 55 S CA 1.239 59.028 58.200 -0.685 0.000 0.974 55 S CB -0.649 62.044 63.200 -0.846 0.000 0.800 55 S HN 0.564 nan 8.310 nan 0.000 0.484 56 N N 2.045 120.590 118.700 -0.259 0.000 2.453 56 N HA -0.053 4.688 4.740 0.000 0.000 0.183 56 N C 1.791 177.246 175.510 -0.091 0.000 1.041 56 N CA 1.585 54.547 53.050 -0.147 0.000 0.900 56 N CB -0.776 37.627 38.487 -0.139 0.000 0.961 56 N HN 0.850 nan 8.380 nan 0.000 0.443 57 T N -1.568 112.933 114.554 -0.088 0.000 3.007 57 T HA 0.027 4.378 4.350 0.000 0.000 0.270 57 T C 1.506 176.198 174.700 -0.013 0.000 1.107 57 T CA 0.626 62.699 62.100 -0.045 0.000 1.118 57 T CB 0.124 68.972 68.868 -0.034 0.000 0.889 57 T HN -0.016 nan 8.240 nan 0.000 0.506 58 R N 1.348 121.848 120.500 0.001 0.000 2.312 58 R HA 0.496 4.836 4.340 0.000 0.000 0.205 58 R C 1.309 177.613 176.300 0.008 0.000 0.904 58 R CA 0.535 56.648 56.100 0.022 0.000 1.052 58 R CB -0.012 30.326 30.300 0.065 0.000 1.014 58 R HN 0.634 nan 8.270 nan 0.000 0.503 59 G N 1.601 110.396 108.800 -0.009 0.000 2.357 59 G HA2 -0.090 3.870 3.960 0.000 0.000 0.643 59 G HA3 -0.090 3.870 3.960 0.000 0.000 0.643 59 G C -2.967 171.926 174.900 -0.013 0.000 1.358 59 G CA -1.222 43.874 45.100 -0.007 0.000 0.986 59 G HN -0.133 nan 8.290 nan 0.000 0.620 60 P HA 0.454 nan 4.420 nan 0.000 0.265 60 P C -0.051 177.260 177.300 0.018 0.000 1.193 60 P CA 1.005 64.103 63.100 -0.003 0.000 0.765 60 P CB 1.284 32.989 31.700 0.008 0.000 0.823 61 A N 2.855 125.676 122.820 0.001 0.000 2.606 61 A HA 0.627 4.947 4.320 0.000 0.000 0.293 61 A C -1.477 176.120 177.584 0.021 0.000 1.082 61 A CA -0.698 51.362 52.037 0.039 0.000 0.685 61 A CB 1.999 21.003 19.000 0.006 0.000 1.284 61 A HN 0.416 nan 8.150 nan 0.000 0.408 62 V N 0.861 120.828 119.914 0.088 0.000 2.656 62 V HA 0.740 4.860 4.120 0.000 0.000 0.307 62 V C 0.432 176.605 176.094 0.131 0.000 1.051 62 V CA -0.010 62.331 62.300 0.069 0.000 0.893 62 V CB 1.461 33.311 31.823 0.045 0.000 0.999 62 V HN 2.015 nan 8.190 nan 0.000 0.426 63 A N 6.029 128.937 122.820 0.146 0.000 2.511 63 A HA 0.486 4.806 4.320 0.000 0.000 0.242 63 A C 0.516 178.243 177.584 0.238 0.000 1.069 63 A CA 0.181 52.396 52.037 0.296 0.000 0.763 63 A CB 0.307 19.577 19.000 0.450 0.000 1.001 63 A HN 0.996 nan 8.150 nan 0.000 0.498 64 L N 1.376 122.752 121.223 0.255 0.000 2.453 64 L HA 0.239 4.579 4.340 0.000 0.000 0.190 64 L C 1.056 178.006 176.870 0.134 0.000 1.093 64 L CA 0.694 55.641 54.840 0.178 0.000 0.834 64 L CB 0.108 42.283 42.059 0.194 0.000 1.090 64 L HN 0.667 nan 8.230 nan 0.000 0.489 65 S N -1.028 114.745 115.700 0.122 0.000 2.575 65 S HA 0.583 5.054 4.470 0.000 0.000 0.278 65 S C -1.202 173.366 174.600 -0.053 0.000 1.139 65 S CA -0.640 57.584 58.200 0.039 0.000 0.954 65 S CB 1.361 64.572 63.200 0.018 0.000 1.054 65 S HN 0.190 nan 8.310 nan 0.000 0.483 66 C N 3.548 122.776 119.300 -0.121 0.000 2.797 66 C HA 0.744 5.204 4.460 0.000 0.000 0.306 66 C C -0.317 174.465 174.990 -0.346 0.000 1.207 66 C CA -0.921 57.859 59.018 -0.395 0.000 1.507 66 C CB 1.582 29.081 27.740 -0.402 0.000 2.028 66 C HN 0.983 nan 8.230 nan 0.000 0.475 67 R N 1.981 122.154 120.500 -0.546 0.000 2.599 67 R HA 0.792 5.132 4.340 0.000 0.000 0.295 67 R C -1.390 174.661 176.300 -0.415 0.000 0.963 67 R CA -0.533 55.360 56.100 -0.344 0.000 0.883 67 R CB 1.485 31.634 30.300 -0.251 0.000 1.171 67 R HN 0.759 nan 8.270 nan 0.000 0.450 68 M N 3.425 122.880 119.600 -0.241 0.000 2.197 68 M HA 0.372 4.852 4.480 0.000 0.000 0.301 68 M C -1.865 174.162 176.300 -0.455 0.000 0.987 68 M CA -0.273 54.840 55.300 -0.311 0.000 0.921 68 M CB 1.829 34.340 32.600 -0.148 0.000 1.569 68 M HN 0.473 nan 8.290 nan 0.000 0.431 69 D N 4.576 124.650 120.400 -0.543 0.000 2.344 69 D HA 0.261 4.902 4.640 0.000 0.000 0.239 69 D C -1.445 174.293 176.300 -0.937 0.000 1.064 69 D CA 0.127 53.803 54.000 -0.539 0.000 0.829 69 D CB 0.975 41.581 40.800 -0.322 0.000 1.129 69 D HN 0.510 nan 8.370 nan 0.000 0.506 70 Y N 1.599 121.652 120.300 -0.411 0.000 2.326 70 Y HA 0.187 4.736 4.550 -0.002 0.000 0.337 70 Y C 0.753 176.504 175.900 -0.249 0.000 1.023 70 Y CA -0.615 57.271 58.100 -0.357 0.000 1.143 70 Y CB 0.670 39.060 38.460 -0.116 0.000 1.183 70 Y HN 0.305 nan 8.280 nan 0.000 0.485 71 F N 0.373 120.424 119.950 0.169 0.000 2.557 71 F HA 0.366 4.892 4.527 -0.001 0.000 0.278 71 F C 0.367 176.221 175.800 0.089 0.000 1.051 71 F CA -0.459 57.602 58.000 0.101 0.000 1.357 71 F CB 0.205 39.242 39.000 0.063 0.000 1.104 71 F HN 0.182 nan 8.300 nan 0.000 0.654 72 R N 0.534 121.198 120.500 0.274 0.000 2.725 72 R HA 0.442 4.782 4.340 0.000 0.000 0.277 72 R C -2.775 173.606 176.300 0.134 0.000 0.987 72 R CA -1.862 54.342 56.100 0.174 0.000 0.901 72 R CB 1.554 31.949 30.300 0.159 0.000 1.207 72 R HN -0.190 nan 8.270 nan 0.000 0.463 73 P HA 0.278 nan 4.420 nan 0.000 0.276 73 P C -0.902 176.449 177.300 0.085 0.000 1.244 73 P CA -0.381 62.761 63.100 0.071 0.000 0.801 73 P CB 1.187 32.908 31.700 0.034 0.000 1.006 74 L N 0.712 121.990 121.223 0.093 0.000 2.365 74 L HA 0.576 4.916 4.340 0.000 0.000 0.273 74 L C 0.867 177.785 176.870 0.080 0.000 1.000 74 L CA -0.753 54.145 54.840 0.097 0.000 0.819 74 L CB 2.187 44.326 42.059 0.133 0.000 1.284 74 L HN 0.505 nan 8.230 nan 0.000 0.418 75 G N 1.096 109.934 108.800 0.064 0.000 2.477 75 G HA2 0.573 4.533 3.960 0.000 0.000 0.304 75 G HA3 0.573 4.533 3.960 0.000 0.000 0.304 75 G C -0.242 174.681 174.900 0.038 0.000 1.175 75 G CA -0.401 44.727 45.100 0.047 0.000 0.907 75 G HN 0.754 nan 8.290 nan 0.000 0.509 76 A N -0.845 121.987 122.820 0.019 0.000 2.540 76 A HA 0.504 4.824 4.320 0.000 0.000 0.239 76 A C 1.639 179.224 177.584 0.001 0.000 1.061 76 A CA 1.321 53.356 52.037 -0.003 0.000 0.758 76 A CB -0.341 18.649 19.000 -0.016 0.000 0.991 76 A HN 2.577 nan 8.150 nan 0.000 0.502 77 G N 0.685 109.481 108.800 -0.007 0.000 2.225 77 G HA2 0.129 4.090 3.960 0.000 0.000 0.254 77 G HA3 0.129 4.090 3.960 0.000 0.000 0.254 77 G C 0.670 175.586 174.900 0.027 0.000 0.988 77 G CA 0.489 45.590 45.100 0.003 0.000 0.625 77 G HN 2.277 nan 8.290 nan 0.000 0.527 78 A N 0.104 122.951 122.820 0.044 0.000 2.511 78 A HA 0.666 4.987 4.320 0.000 0.000 0.242 78 A C 0.655 178.288 177.584 0.082 0.000 1.069 78 A CA 0.510 52.585 52.037 0.063 0.000 0.763 78 A CB 0.217 19.264 19.000 0.078 0.000 1.001 78 A HN 0.493 nan 8.150 nan 0.000 0.498 79 R N 0.598 121.141 120.500 0.072 0.000 2.297 79 R HA 0.537 4.877 4.340 0.000 0.000 0.308 79 R C -0.477 175.873 176.300 0.083 0.000 1.029 79 R CA -0.088 56.058 56.100 0.076 0.000 0.929 79 R CB 1.354 31.686 30.300 0.054 0.000 1.046 79 R HN 0.561 nan 8.270 nan 0.000 0.461 80 V N 1.924 121.897 119.914 0.098 0.000 2.962 80 V HA 0.545 4.665 4.120 0.000 0.000 0.313 80 V C -1.082 175.038 176.094 0.044 0.000 1.099 80 V CA -0.529 61.820 62.300 0.081 0.000 0.971 80 V CB 2.330 34.224 31.823 0.119 0.000 1.028 80 V HN 0.821 nan 8.190 nan 0.000 0.430 81 E N 2.836 123.048 120.200 0.020 0.000 2.343 81 E HA 0.786 5.137 4.350 0.000 0.000 0.270 81 E C -1.164 175.417 176.600 -0.031 0.000 0.895 81 E CA -0.885 55.511 56.400 -0.006 0.000 0.767 81 E CB 2.301 32.004 29.700 0.004 0.000 1.248 81 E HN 0.947 nan 8.360 nan 0.000 0.440 82 A N 2.639 125.423 122.820 -0.060 0.000 2.311 82 A HA 0.529 4.849 4.320 0.000 0.000 0.306 82 A C -0.686 176.864 177.584 -0.055 0.000 1.189 82 A CA -0.666 51.317 52.037 -0.089 0.000 0.791 82 A CB 0.518 19.416 19.000 -0.170 0.000 1.172 82 A HN 0.544 nan 8.150 nan 0.000 0.481 83 R N 2.033 122.517 120.500 -0.026 0.000 2.275 83 R HA 0.568 4.908 4.340 0.000 0.000 0.326 83 R C -0.199 176.117 176.300 0.027 0.000 0.973 83 R CA -0.186 55.918 56.100 0.006 0.000 0.854 83 R CB 1.830 32.139 30.300 0.014 0.000 1.156 83 R HN 0.740 nan 8.270 nan 0.000 0.487 84 A N 2.963 125.809 122.820 0.042 0.000 2.301 84 A HA 0.626 4.946 4.320 0.000 0.000 0.312 84 A C -0.005 177.673 177.584 0.158 0.000 1.182 84 A CA -0.616 51.481 52.037 0.099 0.000 0.826 84 A CB 0.885 19.925 19.000 0.067 0.000 1.134 84 A HN 0.540 nan 8.150 nan 0.000 0.501 85 V N 0.121 120.163 119.914 0.213 0.000 2.925 85 V HA 0.629 4.749 4.120 0.000 0.000 0.311 85 V C -0.426 175.808 176.094 0.234 0.000 1.104 85 V CA -0.867 61.552 62.300 0.197 0.000 0.954 85 V CB 1.563 33.451 31.823 0.108 0.000 1.022 85 V HN 0.949 nan 8.190 nan 0.000 0.427 86 E N 1.535 121.822 120.200 0.144 0.000 2.289 86 E HA 0.461 4.811 4.350 0.000 0.000 0.278 86 E C -0.023 176.478 176.600 -0.166 0.000 1.032 86 E CA -0.302 55.998 56.400 -0.167 0.000 0.854 86 E CB 1.903 31.540 29.700 -0.105 0.000 1.046 86 E HN 0.665 nan 8.360 nan 0.000 0.409 87 V N 3.667 123.424 119.914 -0.262 0.000 2.922 87 V HA 0.109 4.230 4.120 0.000 0.000 0.242 87 V C 0.306 176.312 176.094 -0.146 0.000 1.094 87 V CA 0.399 62.615 62.300 -0.141 0.000 1.106 87 V CB 0.020 31.785 31.823 -0.097 0.000 0.799 87 V HN 0.689 nan 8.190 nan 0.000 0.474 88 N N -0.355 118.214 118.700 -0.218 0.000 2.367 88 N HA 0.485 5.225 4.740 0.000 0.000 0.278 88 N C -1.855 173.551 175.510 -0.173 0.000 1.117 88 N CA -0.443 52.516 53.050 -0.151 0.000 0.867 88 N CB 2.107 40.535 38.487 -0.100 0.000 1.649 88 N HN 0.039 nan 8.380 nan 0.000 0.479 89 L N 2.223 123.383 121.223 -0.105 0.000 2.406 89 L HA 0.700 5.040 4.340 0.000 0.000 0.270 89 L C -1.141 175.701 176.870 -0.048 0.000 0.982 89 L CA -0.009 54.790 54.840 -0.069 0.000 0.843 89 L CB 1.278 43.311 42.059 -0.043 0.000 1.225 89 L HN 0.598 nan 8.230 nan 0.000 0.412 90 S N 3.371 119.042 115.700 -0.047 0.000 2.759 90 S HA 0.519 4.989 4.470 0.000 0.000 0.310 90 S C 0.918 175.484 174.600 -0.056 0.000 1.123 90 S CA -0.689 57.481 58.200 -0.051 0.000 0.959 90 S CB 1.968 65.133 63.200 -0.058 0.000 1.172 90 S HN 0.714 nan 8.310 nan 0.000 0.539 91 R N 0.129 120.591 120.500 -0.063 0.000 2.081 91 R HA 0.060 4.400 4.340 0.000 0.000 0.235 91 R C 1.347 177.580 176.300 -0.112 0.000 1.131 91 R CA 1.271 57.331 56.100 -0.068 0.000 0.960 91 R CB 0.046 30.312 30.300 -0.057 0.000 0.856 91 R HN 0.310 nan 8.270 nan 0.000 0.436 92 R N -0.411 119.987 120.500 -0.170 0.000 2.335 92 R HA 0.125 4.465 4.340 0.000 0.000 0.210 92 R C 0.149 176.209 176.300 -0.400 0.000 0.892 92 R CA 0.777 56.676 56.100 -0.336 0.000 1.048 92 R CB 1.253 31.314 30.300 -0.398 0.000 1.067 92 R HN 0.339 nan 8.270 nan 0.000 0.524 93 T N -2.684 111.748 114.554 -0.203 0.000 2.841 93 T HA 0.844 5.194 4.350 0.000 0.000 0.296 93 T C -1.049 173.637 174.700 -0.023 0.000 1.166 93 T CA -0.824 61.211 62.100 -0.109 0.000 1.007 93 T CB 2.623 71.445 68.868 -0.078 0.000 1.253 93 T HN 0.050 nan 8.240 nan 0.000 0.511 94 A N 0.584 123.439 122.820 0.057 0.000 2.594 94 A HA 0.815 5.135 4.320 0.000 0.000 0.295 94 A C -0.642 177.005 177.584 0.106 0.000 1.071 94 A CA -0.869 51.200 52.037 0.053 0.000 0.685 94 A CB 1.697 20.792 19.000 0.157 0.000 1.285 94 A HN 0.958 nan 8.150 nan 0.000 0.405 95 T N 1.249 115.729 114.554 -0.124 0.000 2.861 95 T HA 0.693 5.044 4.350 0.000 0.000 0.287 95 T C -1.542 172.957 174.700 -0.335 0.000 1.003 95 T CA -0.037 62.045 62.100 -0.029 0.000 0.977 95 T CB 0.765 69.618 68.868 -0.025 0.000 0.996 95 T HN 0.424 nan 8.240 nan 0.000 0.448 96 Y N 0.806 121.241 120.300 0.224 0.000 2.536 96 Y HA 0.664 5.214 4.550 -0.000 0.000 0.347 96 Y C 0.245 176.240 175.900 0.159 0.000 1.000 96 Y CA -1.343 56.888 58.100 0.219 0.000 1.051 96 Y CB 1.736 40.421 38.460 0.374 0.000 1.259 96 Y HN 0.480 nan 8.280 nan 0.000 0.468 97 R N 1.424 122.073 120.500 0.249 0.000 2.445 97 R HA 0.844 5.184 4.340 0.000 0.000 0.308 97 R C -2.206 174.211 176.300 0.195 0.000 0.961 97 R CA -0.618 55.588 56.100 0.177 0.000 0.862 97 R CB 1.196 31.555 30.300 0.098 0.000 1.144 97 R HN 0.567 nan 8.270 nan 0.000 0.447 98 V N 4.042 124.067 119.914 0.185 0.000 2.443 98 V HA 0.290 4.411 4.120 0.000 0.000 0.293 98 V C -0.636 175.492 176.094 0.056 0.000 1.021 98 V CA -0.830 61.520 62.300 0.082 0.000 0.848 98 V CB 1.641 33.415 31.823 -0.082 0.000 0.998 98 V HN 0.845 nan 8.190 nan 0.000 0.424 99 E N 3.182 123.407 120.200 0.041 0.000 2.197 99 E HA 0.516 4.867 4.350 0.000 0.000 0.281 99 E C -1.077 175.531 176.600 0.014 0.000 0.995 99 E CA -0.606 55.824 56.400 0.049 0.000 0.808 99 E CB 2.511 32.249 29.700 0.064 0.000 1.093 99 E HN 0.437 nan 8.360 nan 0.000 0.394 100 V N 4.275 124.198 119.914 0.016 0.000 2.350 100 V HA 0.238 4.358 4.120 0.000 0.000 0.276 100 V C -0.142 175.980 176.094 0.047 0.000 1.028 100 V CA -0.557 61.743 62.300 -0.000 0.000 0.860 100 V CB 1.221 33.029 31.823 -0.026 0.000 0.990 100 V HN 0.397 nan 8.190 nan 0.000 0.453 101 V N 3.710 123.648 119.914 0.040 0.000 2.823 101 V HA 0.751 4.871 4.120 0.000 0.000 0.312 101 V C -0.201 175.925 176.094 0.055 0.000 1.072 101 V CA -0.422 61.912 62.300 0.055 0.000 0.937 101 V CB 2.243 34.093 31.823 0.044 0.000 1.013 101 V HN 0.803 nan 8.190 nan 0.000 0.430 102 S N 2.045 117.782 115.700 0.063 0.000 2.614 102 S HA 0.469 4.939 4.470 0.000 0.000 0.275 102 S C -0.265 174.367 174.600 0.053 0.000 1.161 102 S CA -0.430 57.807 58.200 0.061 0.000 0.969 102 S CB 1.119 64.366 63.200 0.077 0.000 1.059 102 S HN 0.847 nan 8.310 nan 0.000 0.482 103 E N 2.522 122.748 120.200 0.043 0.000 2.440 103 E HA -0.241 4.110 4.350 0.000 0.000 0.246 103 E C 0.877 177.497 176.600 0.032 0.000 1.165 103 E CA 1.215 57.636 56.400 0.035 0.000 0.726 103 E CB -1.836 27.886 29.700 0.037 0.000 1.271 103 E HN 1.662 nan 8.360 nan 0.000 0.397 104 G N -0.654 108.165 108.800 0.032 0.000 2.184 104 G HA2 -0.337 3.623 3.960 0.000 0.000 0.264 104 G HA3 -0.337 3.623 3.960 0.000 0.000 0.264 104 G C 0.180 175.100 174.900 0.033 0.000 0.975 104 G CA 0.934 46.051 45.100 0.028 0.000 0.642 104 G HN 0.159 nan 8.290 nan 0.000 0.536 105 K N -0.166 120.262 120.400 0.046 0.000 2.138 105 K HA 0.589 4.910 4.320 0.000 0.000 0.263 105 K C -0.219 176.430 176.600 0.083 0.000 0.965 105 K CA -1.202 55.119 56.287 0.057 0.000 0.868 105 K CB 2.155 34.692 32.500 0.062 0.000 1.083 105 K HN 0.196 nan 8.250 nan 0.000 0.443 106 L N 4.093 125.376 121.223 0.099 0.000 2.325 106 L HA 0.053 4.394 4.340 0.000 0.000 0.284 106 L C 0.709 177.740 176.870 0.268 0.000 1.089 106 L CA 0.360 55.299 54.840 0.166 0.000 0.836 106 L CB 0.590 42.746 42.059 0.161 0.000 1.184 106 L HN 0.474 nan 8.230 nan 0.000 0.444 107 V N 4.748 124.791 119.914 0.216 0.000 2.599 107 V HA 0.387 4.507 4.120 0.000 0.000 0.245 107 V C 0.912 177.085 176.094 0.131 0.000 1.046 107 V CA 1.050 63.470 62.300 0.200 0.000 1.065 107 V CB -0.566 31.339 31.823 0.136 0.000 0.703 107 V HN 0.903 nan 8.190 nan 0.000 0.464 108 A N -0.480 122.347 122.820 0.012 0.000 2.601 108 A HA 0.749 5.069 4.320 0.000 0.000 0.291 108 A C -2.089 175.347 177.584 -0.246 0.000 1.075 108 A CA -0.414 51.384 52.037 -0.398 0.000 0.671 108 A CB 1.747 20.560 19.000 -0.312 0.000 1.277 108 A HN 0.121 nan 8.150 nan 0.000 0.417 109 L N 0.750 121.725 121.223 -0.414 0.000 2.381 109 L HA 0.852 5.192 4.340 0.000 0.000 0.274 109 L C -1.568 175.240 176.870 -0.102 0.000 0.988 109 L CA -0.459 54.330 54.840 -0.086 0.000 0.824 109 L CB 1.354 43.480 42.059 0.111 0.000 1.263 109 L HN 0.747 nan 8.230 nan 0.000 0.410 110 F N 3.723 123.556 119.950 -0.194 0.000 2.458 110 F HA 0.790 5.317 4.527 -0.000 0.000 0.336 110 F C -0.620 175.067 175.800 -0.189 0.000 1.114 110 F CA -0.112 57.746 58.000 -0.237 0.000 0.987 110 F CB 1.931 40.748 39.000 -0.304 0.000 1.130 110 F HN 0.526 nan 8.300 nan 0.000 0.458 111 T N 4.430 118.658 114.554 -0.543 0.000 2.841 111 T HA 0.729 5.080 4.350 0.000 0.000 0.285 111 T C -0.384 173.905 174.700 -0.686 0.000 0.991 111 T CA -0.754 61.136 62.100 -0.350 0.000 0.966 111 T CB 1.308 70.051 68.868 -0.208 0.000 0.962 111 T HN 0.947 nan 8.240 nan 0.000 0.438 112 G N 1.306 109.852 108.800 -0.424 0.000 2.667 112 G HA2 0.644 4.604 3.960 0.000 0.000 0.298 112 G HA3 0.644 4.604 3.960 0.000 0.000 0.298 112 G C -1.122 173.833 174.900 0.091 0.000 1.377 112 G CA -0.586 44.204 45.100 -0.517 0.000 0.964 112 G HN 0.603 nan 8.290 nan 0.000 0.493 113 T N 0.419 115.097 114.554 0.206 0.000 2.841 113 T HA 0.657 5.007 4.350 0.000 0.000 0.283 113 T C 0.158 175.123 174.700 0.441 0.000 1.000 113 T CA -0.443 61.855 62.100 0.330 0.000 0.977 113 T CB 1.582 70.542 68.868 0.154 0.000 0.979 113 T HN 1.093 nan 8.240 nan 0.000 0.446 114 V N 0.603 120.755 119.914 0.397 0.000 3.019 114 V HA 0.841 4.961 4.120 0.000 0.000 0.317 114 V C -0.999 175.238 176.094 0.238 0.000 1.094 114 V CA -1.222 61.256 62.300 0.297 0.000 1.000 114 V CB 1.685 33.602 31.823 0.156 0.000 1.060 114 V HN 0.726 nan 8.190 nan 0.000 0.443 115 F N 2.678 122.679 119.950 0.086 0.000 2.411 115 F HA 0.658 5.185 4.527 0.000 0.000 0.352 115 F C 0.566 176.389 175.800 0.039 0.000 1.123 115 F CA -0.914 57.121 58.000 0.058 0.000 1.044 115 F CB 1.213 40.242 39.000 0.048 0.000 1.135 115 F HN 0.569 nan 8.300 nan 0.000 0.461 116 R N 7.042 127.523 120.500 -0.031 0.000 2.298 116 R HA 0.412 4.753 4.340 0.000 0.000 0.310 116 R C -0.442 175.972 176.300 0.191 0.000 1.068 116 R CA -0.468 55.666 56.100 0.056 0.000 0.957 116 R CB 0.727 30.999 30.300 -0.047 0.000 1.003 116 R HN 0.673 nan 8.270 nan 0.000 0.454 117 L N 0.000 121.349 121.223 0.211 0.000 2.949 117 L HA 0.000 4.340 4.340 0.000 0.000 0.249 117 L CA 0.000 54.961 54.840 0.202 0.000 0.813 117 L CB 0.000 42.134 42.059 0.124 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502