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 1wm6_1_B 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 0.000 176.306 176.300 0.011 0.000 0.893 2 R CA 0.000 56.101 56.100 0.002 0.000 0.921 2 R CB 0.000 30.303 30.300 0.006 0.000 0.687 3 D N 3.770 124.180 120.400 0.018 0.000 2.441 3 D HA 0.242 4.882 4.640 0.000 0.000 0.231 3 D C -1.882 174.458 176.300 0.065 0.000 1.073 3 D CA -2.113 51.911 54.000 0.041 0.000 0.850 3 D CB 1.978 42.803 40.800 0.040 0.000 1.062 3 D HN 0.080 nan 8.370 nan 0.000 0.524 4 P HA -0.160 nan 4.420 nan 0.000 0.216 4 P C 1.290 178.682 177.300 0.153 0.000 1.157 4 P CA 0.788 63.947 63.100 0.099 0.000 0.880 4 P CB 0.055 31.813 31.700 0.096 0.000 0.791 5 F N -0.717 119.246 119.950 0.021 0.000 2.146 5 F HA -0.105 4.422 4.527 0.000 0.000 0.298 5 F C 2.230 178.050 175.800 0.034 0.000 1.096 5 F CA 1.464 59.483 58.000 0.031 0.000 1.275 5 F CB -0.776 38.242 39.000 0.030 0.000 1.008 5 F HN -0.211 nan 8.300 nan 0.000 0.480 6 M N -0.430 119.184 119.600 0.024 0.000 2.117 6 M HA -0.201 4.279 4.480 0.000 0.000 0.262 6 M C 2.075 178.330 176.300 -0.076 0.000 1.065 6 M CA 1.796 57.047 55.300 -0.082 0.000 1.114 6 M CB -0.498 32.091 32.600 -0.019 0.000 1.361 6 M HN 0.019 nan 8.290 nan 0.000 0.408 7 E N 0.627 120.814 120.200 -0.021 0.000 2.058 7 E HA -0.147 4.203 4.350 0.000 0.000 0.194 7 E C 1.971 178.562 176.600 -0.016 0.000 0.997 7 E CA 1.814 58.210 56.400 -0.007 0.000 0.801 7 E CB -0.219 29.489 29.700 0.014 0.000 0.746 7 E HN 0.451 nan 8.360 nan 0.000 0.450 8 A N 0.113 122.915 122.820 -0.030 0.000 1.978 8 A HA -0.147 4.173 4.320 0.000 0.000 0.220 8 A C 2.025 179.589 177.584 -0.034 0.000 1.170 8 A CA 1.230 53.251 52.037 -0.026 0.000 0.636 8 A CB -0.500 18.499 19.000 -0.002 0.000 0.810 8 A HN 0.285 nan 8.150 nan 0.000 0.448 9 L N -1.555 119.597 121.223 -0.118 0.000 2.558 9 L HA 0.198 4.538 4.340 0.000 0.000 0.225 9 L C 1.548 178.505 176.870 0.146 0.000 1.128 9 L CA 0.494 55.347 54.840 0.022 0.000 0.868 9 L CB -0.340 41.606 42.059 -0.188 0.000 1.006 9 L HN 0.583 nan 8.230 nan 0.000 0.454 10 G N 1.198 110.032 108.800 0.056 0.000 2.182 10 G HA2 -0.254 3.706 3.960 0.000 0.000 0.248 10 G HA3 -0.254 3.706 3.960 0.000 0.000 0.248 10 G C 0.088 175.023 174.900 0.058 0.000 1.042 10 G CA -0.210 44.931 45.100 0.069 0.000 0.775 10 G HN 0.221 nan 8.290 nan 0.000 0.501 11 L N -0.173 121.054 121.223 0.006 0.000 2.371 11 L HA 0.549 4.889 4.340 0.000 0.000 0.272 11 L C 0.362 177.222 176.870 -0.017 0.000 1.124 11 L CA -0.405 54.422 54.840 -0.021 0.000 0.816 11 L CB 0.961 42.967 42.059 -0.087 0.000 1.129 11 L HN -0.071 nan 8.230 nan 0.000 0.448 12 K N 2.358 122.750 120.400 -0.014 0.000 2.324 12 K HA 0.440 4.760 4.320 0.000 0.000 0.253 12 K C -0.985 175.605 176.600 -0.018 0.000 0.932 12 K CA -0.770 55.512 56.287 -0.010 0.000 0.799 12 K CB 2.639 35.141 32.500 0.004 0.000 1.154 12 K HN 0.212 nan 8.250 nan 0.000 0.425 13 V N 5.049 124.952 119.914 -0.019 0.000 2.427 13 V HA 0.126 4.246 4.120 0.000 0.000 0.268 13 V C 1.556 177.649 176.094 -0.002 0.000 1.046 13 V CA -0.082 62.204 62.300 -0.023 0.000 0.970 13 V CB 0.321 32.122 31.823 -0.037 0.000 1.001 13 V HN 0.634 nan 8.190 nan 0.000 0.476 14 L N 3.494 124.728 121.223 0.018 0.000 2.354 14 L HA 0.290 4.630 4.340 0.000 0.000 0.212 14 L C 0.607 177.543 176.870 0.110 0.000 1.091 14 L CA 0.504 55.372 54.840 0.048 0.000 0.828 14 L CB 0.039 42.125 42.059 0.045 0.000 0.973 14 L HN 0.806 nan 8.230 nan 0.000 0.461 15 H N -0.466 118.591 119.070 -0.022 0.000 3.086 15 H HA 0.559 5.115 4.556 0.000 0.000 0.353 15 H C -1.817 173.496 175.328 -0.024 0.000 1.134 15 H CA -0.820 55.217 56.048 -0.019 0.000 1.248 15 H CB 1.698 31.452 29.762 -0.013 0.000 1.878 15 H HN -0.164 nan 8.280 nan 0.000 0.527 16 L N 4.432 125.236 121.223 -0.700 0.000 2.482 16 L HA 0.894 5.234 4.340 0.000 0.000 0.269 16 L C -1.451 175.083 176.870 -0.560 0.000 0.967 16 L CA 0.221 54.747 54.840 -0.524 0.000 0.851 16 L CB 1.189 43.103 42.059 -0.242 0.000 1.242 16 L HN 0.894 nan 8.230 nan 0.000 0.404 17 A N 4.776 127.326 122.820 -0.451 0.000 2.564 17 A HA 0.966 5.286 4.320 0.000 0.000 0.288 17 A C -2.893 174.647 177.584 -0.073 0.000 1.164 17 A CA -1.622 50.302 52.037 -0.188 0.000 0.712 17 A CB 1.244 20.225 19.000 -0.031 0.000 1.303 17 A HN 0.502 nan 8.150 nan 0.000 0.418 18 P HA 0.276 nan 4.420 nan 0.000 0.260 18 P C 0.819 178.146 177.300 0.044 0.000 1.207 18 P CA 2.308 65.412 63.100 0.007 0.000 0.780 18 P CB 0.239 31.947 31.700 0.014 0.000 0.789 19 G N 2.524 111.360 108.800 0.061 0.000 2.148 19 G HA2 -0.222 3.738 3.960 0.000 0.000 0.254 19 G HA3 -0.222 3.738 3.960 0.000 0.000 0.254 19 G C -0.167 174.840 174.900 0.179 0.000 0.981 19 G CA 0.280 45.478 45.100 0.163 0.000 0.670 19 G HN 0.622 nan 8.290 nan 0.000 0.528 20 E N -1.643 118.604 120.200 0.078 0.000 2.412 20 E HA 0.830 5.180 4.350 0.000 0.000 0.279 20 E C -0.520 176.082 176.600 0.003 0.000 0.984 20 E CA -0.771 55.683 56.400 0.089 0.000 0.788 20 E CB 1.760 31.551 29.700 0.152 0.000 1.277 20 E HN 1.549 nan 8.360 nan 0.000 0.455 21 A N 0.743 123.584 122.820 0.035 0.000 2.608 21 A HA 0.615 4.935 4.320 0.000 0.000 0.292 21 A C -1.705 175.906 177.584 0.044 0.000 1.066 21 A CA -0.695 51.335 52.037 -0.012 0.000 0.676 21 A CB 1.884 20.828 19.000 -0.093 0.000 1.277 21 A HN 0.397 nan 8.150 nan 0.000 0.413 22 V N 0.879 120.822 119.914 0.049 0.000 2.623 22 V HA 0.622 4.742 4.120 0.000 0.000 0.304 22 V C -0.703 175.387 176.094 -0.005 0.000 1.054 22 V CA -0.538 61.783 62.300 0.035 0.000 0.882 22 V CB 1.612 33.483 31.823 0.080 0.000 1.002 22 V HN 0.851 nan 8.190 nan 0.000 0.424 23 V N 3.282 123.171 119.914 -0.042 0.000 2.680 23 V HA 0.945 5.065 4.120 0.000 0.000 0.309 23 V C 0.181 176.243 176.094 -0.053 0.000 1.052 23 V CA -0.400 61.866 62.300 -0.058 0.000 0.908 23 V CB 1.959 33.722 31.823 -0.099 0.000 1.001 23 V HN 1.047 nan 8.190 nan 0.000 0.431 24 A N 2.490 125.290 122.820 -0.033 0.000 2.384 24 A HA 1.057 5.377 4.320 0.000 0.000 0.312 24 A C -0.064 177.522 177.584 0.003 0.000 1.113 24 A CA -0.087 51.942 52.037 -0.013 0.000 0.779 24 A CB 2.099 21.104 19.000 0.008 0.000 1.307 24 A HN 1.405 nan 8.150 nan 0.000 0.436 25 G N -0.601 108.226 108.800 0.044 0.000 2.608 25 G HA2 0.550 4.510 3.960 0.000 0.000 0.291 25 G HA3 0.550 4.510 3.960 0.000 0.000 0.291 25 G C -1.733 173.282 174.900 0.192 0.000 1.425 25 G CA -0.362 44.815 45.100 0.129 0.000 0.787 25 G HN 0.846 nan 8.290 nan 0.000 0.484 26 E N -0.201 120.146 120.200 0.246 0.000 2.234 26 E HA 0.520 4.870 4.350 0.000 0.000 0.266 26 E C -0.735 175.980 176.600 0.192 0.000 0.877 26 E CA -0.715 55.796 56.400 0.185 0.000 0.758 26 E CB 2.320 32.080 29.700 0.100 0.000 1.170 26 E HN 0.281 nan 8.360 nan 0.000 0.415 27 V N 5.285 125.277 119.914 0.130 0.000 2.421 27 V HA 0.149 4.269 4.120 0.000 0.000 0.271 27 V C 0.566 176.620 176.094 -0.068 0.000 1.031 27 V CA 0.325 62.612 62.300 -0.021 0.000 1.032 27 V CB -0.093 31.746 31.823 0.027 0.000 1.009 27 V HN 0.642 nan 8.190 nan 0.000 0.477 28 R N 3.510 123.894 120.500 -0.194 0.000 2.608 28 R HA 0.631 4.971 4.340 0.000 0.000 0.255 28 R C 1.503 177.600 176.300 -0.338 0.000 1.086 28 R CA -0.235 55.661 56.100 -0.340 0.000 1.125 28 R CB 0.697 30.668 30.300 -0.548 0.000 1.193 28 R HN 0.630 nan 8.270 nan 0.000 0.553 29 A N 1.058 123.726 122.820 -0.253 0.000 2.019 29 A HA -0.165 4.155 4.320 0.000 0.000 0.219 29 A C 1.214 178.685 177.584 -0.189 0.000 1.164 29 A CA 1.840 53.773 52.037 -0.173 0.000 0.644 29 A CB -0.474 18.452 19.000 -0.123 0.000 0.805 29 A HN 0.839 nan 8.150 nan 0.000 0.449 30 D N -1.532 118.683 120.400 -0.307 0.000 2.328 30 D HA -0.052 4.588 4.640 0.000 0.000 0.226 30 D C 0.664 176.868 176.300 -0.159 0.000 1.066 30 D CA 0.472 54.335 54.000 -0.229 0.000 0.861 30 D CB -0.803 39.861 40.800 -0.226 0.000 0.912 30 D HN 0.740 nan 8.370 nan 0.000 0.521 31 H N -0.523 118.424 119.070 -0.204 0.000 2.672 31 H HA 0.320 4.876 4.556 0.000 0.000 0.277 31 H C 0.457 175.726 175.328 -0.097 0.000 1.074 31 H CA -0.542 55.337 56.048 -0.282 0.000 1.173 31 H CB 0.961 30.235 29.762 -0.813 0.000 1.558 31 H HN -0.031 nan 8.280 nan 0.000 0.539 32 L N 1.404 122.663 121.223 0.060 0.000 2.416 32 L HA 0.200 4.540 4.340 0.000 0.000 0.262 32 L C 0.382 177.348 176.870 0.159 0.000 1.093 32 L CA -0.967 53.927 54.840 0.091 0.000 0.801 32 L CB 0.701 42.776 42.059 0.028 0.000 1.191 32 L HN 0.323 nan 8.230 nan 0.000 0.459 33 N N -0.095 118.687 118.700 0.136 0.000 2.643 33 N HA 0.330 5.070 4.740 0.000 0.000 0.305 33 N C 0.434 175.994 175.510 0.083 0.000 1.283 33 N CA -0.836 52.288 53.050 0.123 0.000 0.946 33 N CB 0.447 38.937 38.487 0.005 0.000 1.149 33 N HN 0.473 nan 8.380 nan 0.000 0.600 34 L N -1.543 119.722 121.223 0.070 0.000 2.201 34 L HA -0.087 4.253 4.340 0.000 0.000 0.212 34 L C 1.823 178.736 176.870 0.071 0.000 1.105 34 L CA 1.258 56.133 54.840 0.059 0.000 0.775 34 L CB -0.624 41.465 42.059 0.050 0.000 0.913 34 L HN 0.683 nan 8.230 nan 0.000 0.440 35 H N 0.238 119.301 119.070 -0.013 0.000 2.547 35 H HA 0.032 4.588 4.556 0.000 0.000 0.272 35 H C 1.480 176.806 175.328 -0.004 0.000 0.989 35 H CA 0.584 56.624 56.048 -0.013 0.000 1.214 35 H CB 0.070 29.817 29.762 -0.026 0.000 1.389 35 H HN 0.300 nan 8.280 nan 0.000 0.577 36 G N 0.163 108.940 108.800 -0.039 0.000 2.157 36 G HA2 -0.284 3.676 3.960 0.000 0.000 0.239 36 G HA3 -0.284 3.676 3.960 0.000 0.000 0.239 36 G C 0.574 175.457 174.900 -0.029 0.000 0.982 36 G CA 0.635 45.690 45.100 -0.075 0.000 0.650 36 G HN 0.802 nan 8.290 nan 0.000 0.527 37 T N -2.058 112.523 114.554 0.047 0.000 2.938 37 T HA 0.838 5.188 4.350 0.000 0.000 0.285 37 T C 0.618 175.376 174.700 0.097 0.000 1.028 37 T CA 0.304 62.453 62.100 0.082 0.000 1.005 37 T CB 1.871 70.824 68.868 0.143 0.000 1.157 37 T HN 1.762 nan 8.240 nan 0.000 0.550 38 A N 1.611 124.504 122.820 0.121 0.000 2.524 38 A HA 0.201 4.521 4.320 0.000 0.000 0.250 38 A C 0.574 178.284 177.584 0.210 0.000 1.078 38 A CA -0.215 51.930 52.037 0.180 0.000 0.761 38 A CB -0.748 18.410 19.000 0.263 0.000 1.012 38 A HN 0.925 nan 8.150 nan 0.000 0.500 39 H N 2.281 121.440 119.070 0.148 0.000 2.928 39 H HA 0.045 4.601 4.556 0.000 0.000 0.338 39 H C 1.636 177.060 175.328 0.161 0.000 1.047 39 H CA 1.210 57.335 56.048 0.129 0.000 1.435 39 H CB 0.959 30.809 29.762 0.147 0.000 1.428 39 H HN 0.724 nan 8.280 nan 0.000 0.590 40 G N 3.388 112.169 108.800 -0.033 0.000 2.475 40 G HA2 -0.287 3.673 3.960 0.000 0.000 0.220 40 G HA3 -0.287 3.673 3.960 0.000 0.000 0.220 40 G C 1.648 176.809 174.900 0.436 0.000 1.125 40 G CA 0.635 45.777 45.100 0.071 0.000 0.755 40 G HN 0.714 nan 8.290 nan 0.000 0.565 41 G N -0.091 109.111 108.800 0.670 0.000 2.471 41 G HA2 -0.083 3.877 3.960 0.000 0.000 0.219 41 G HA3 -0.083 3.877 3.960 0.000 0.000 0.219 41 G C 1.493 176.633 174.900 0.400 0.000 1.125 41 G CA 0.775 46.165 45.100 0.484 0.000 0.775 41 G HN 0.384 nan 8.290 nan 0.000 0.548 42 F N 1.166 121.261 119.950 0.242 0.000 2.118 42 F HA 0.173 4.700 4.527 0.000 0.000 0.293 42 F C 2.400 178.256 175.800 0.093 0.000 1.102 42 F CA 0.797 58.833 58.000 0.061 0.000 1.247 42 F CB -0.297 38.676 39.000 -0.045 0.000 1.017 42 F HN 0.016 nan 8.300 nan 0.000 0.475 43 L N -0.768 120.516 121.223 0.102 0.000 2.042 43 L HA -0.269 4.071 4.340 0.000 0.000 0.210 43 L C 2.442 179.303 176.870 -0.015 0.000 1.076 43 L CA 1.911 56.752 54.840 0.002 0.000 0.749 43 L CB -1.142 41.067 42.059 0.250 0.000 0.893 43 L HN 0.274 nan 8.230 nan 0.000 0.432 44 Y N 0.760 121.094 120.300 0.056 0.000 2.181 44 Y HA -0.252 4.298 4.550 0.000 0.000 0.288 44 Y C 2.518 178.407 175.900 -0.019 0.000 1.146 44 Y CA 1.276 59.415 58.100 0.064 0.000 1.164 44 Y CB -0.272 38.297 38.460 0.181 0.000 0.982 44 Y HN 0.095 nan 8.280 nan 0.000 0.515 45 A N 0.143 123.070 122.820 0.178 0.000 1.940 45 A HA -0.205 4.115 4.320 0.000 0.000 0.219 45 A C 2.171 179.648 177.584 -0.177 0.000 1.176 45 A CA 1.791 53.892 52.037 0.108 0.000 0.631 45 A CB -1.206 17.912 19.000 0.197 0.000 0.814 45 A HN 0.574 nan 8.150 nan 0.000 0.446 46 L N -0.266 120.736 121.223 -0.369 0.000 1.994 46 L HA -0.046 4.294 4.340 0.000 0.000 0.208 46 L C 2.683 179.335 176.870 -0.363 0.000 1.071 46 L CA 2.367 56.970 54.840 -0.396 0.000 0.745 46 L CB -0.937 40.832 42.059 -0.483 0.000 0.892 46 L HN 0.322 nan 8.230 nan 0.000 0.431 47 A N -0.795 121.750 122.820 -0.460 0.000 1.877 47 A HA -0.292 4.028 4.320 0.000 0.000 0.216 47 A C 2.115 179.146 177.584 -0.922 0.000 1.186 47 A CA 1.955 53.570 52.037 -0.704 0.000 0.620 47 A CB -1.166 17.323 19.000 -0.852 0.000 0.822 47 A HN 0.604 nan 8.150 nan 0.000 0.443 48 D N -0.643 119.241 120.400 -0.860 0.000 2.149 48 D HA -0.099 4.541 4.640 0.000 0.000 0.198 48 D C 2.082 178.293 176.300 -0.147 0.000 0.990 48 D CA 1.594 55.307 54.000 -0.479 0.000 0.839 48 D CB 0.008 40.650 40.800 -0.262 0.000 0.948 48 D HN 0.357 nan 8.370 nan 0.000 0.460 49 S N -0.494 115.102 115.700 -0.173 0.000 2.368 49 S HA -0.106 4.364 4.470 0.000 0.000 0.224 49 S C 2.078 176.591 174.600 -0.146 0.000 1.029 49 S CA 0.999 59.133 58.200 -0.109 0.000 0.988 49 S CB -0.424 62.716 63.200 -0.100 0.000 0.838 49 S HN 0.464 nan 8.310 nan 0.000 0.462 50 A N 1.285 123.991 122.820 -0.189 0.000 1.902 50 A HA -0.066 4.254 4.320 0.000 0.000 0.217 50 A C 1.896 179.382 177.584 -0.162 0.000 1.181 50 A CA 1.503 53.442 52.037 -0.164 0.000 0.623 50 A CB -0.919 17.982 19.000 -0.165 0.000 0.818 50 A HN 0.500 nan 8.150 nan 0.000 0.443 51 F N 1.390 121.116 119.950 -0.374 0.000 2.065 51 F HA -0.163 4.364 4.527 0.000 0.000 0.298 51 F C 2.455 178.055 175.800 -0.334 0.000 1.112 51 F CA 1.422 59.211 58.000 -0.352 0.000 1.212 51 F CB -0.816 37.971 39.000 -0.355 0.000 0.975 51 F HN 0.247 nan 8.300 nan 0.000 0.476 52 A N 0.916 123.462 122.820 -0.457 0.000 1.883 52 A HA -0.147 4.173 4.320 0.000 0.000 0.217 52 A C 2.381 179.727 177.584 -0.398 0.000 1.186 52 A CA 1.980 53.708 52.037 -0.514 0.000 0.624 52 A CB -1.326 17.532 19.000 -0.236 0.000 0.822 52 A HN 0.536 nan 8.150 nan 0.000 0.444 53 L N -0.843 120.214 121.223 -0.276 0.000 2.046 53 L HA -0.206 4.134 4.340 0.000 0.000 0.208 53 L C 3.116 179.833 176.870 -0.255 0.000 1.077 53 L CA 1.104 55.813 54.840 -0.218 0.000 0.747 53 L CB -0.541 41.422 42.059 -0.160 0.000 0.896 53 L HN 0.453 nan 8.230 nan 0.000 0.432 54 A N 0.120 122.749 122.820 -0.318 0.000 1.877 54 A HA -0.225 4.095 4.320 0.000 0.000 0.216 54 A C 2.537 179.850 177.584 -0.452 0.000 1.186 54 A CA 2.090 53.931 52.037 -0.327 0.000 0.620 54 A CB -0.800 18.006 19.000 -0.323 0.000 0.822 54 A HN 0.516 nan 8.150 nan 0.000 0.443 55 S N 0.203 115.427 115.700 -0.792 0.000 2.383 55 S HA -0.145 4.325 4.470 0.000 0.000 0.227 55 S C 1.547 175.987 174.600 -0.267 0.000 1.026 55 S CA 1.221 59.045 58.200 -0.627 0.000 0.981 55 S CB -0.695 62.038 63.200 -0.778 0.000 0.818 55 S HN 0.575 nan 8.310 nan 0.000 0.472 56 N N 1.849 120.386 118.700 -0.272 0.000 2.573 56 N HA -0.039 4.701 4.740 0.000 0.000 0.187 56 N C 1.597 177.039 175.510 -0.113 0.000 1.107 56 N CA 1.445 54.395 53.050 -0.166 0.000 0.918 56 N CB -0.371 38.021 38.487 -0.159 0.000 0.966 56 N HN 0.853 nan 8.380 nan 0.000 0.448 57 T N -1.824 112.665 114.554 -0.108 0.000 3.055 57 T HA 0.084 4.434 4.350 0.000 0.000 0.265 57 T C 1.561 176.239 174.700 -0.038 0.000 1.111 57 T CA 0.396 62.454 62.100 -0.069 0.000 1.118 57 T CB 0.176 69.007 68.868 -0.062 0.000 0.909 57 T HN -0.036 nan 8.240 nan 0.000 0.501 58 R N 1.538 122.022 120.500 -0.026 0.000 2.300 58 R HA 0.487 4.827 4.340 0.000 0.000 0.199 58 R C 1.302 177.584 176.300 -0.029 0.000 0.920 58 R CA 0.513 56.610 56.100 -0.006 0.000 1.046 58 R CB -0.229 30.094 30.300 0.038 0.000 0.984 58 R HN 0.637 nan 8.270 nan 0.000 0.493 59 G N 1.580 110.351 108.800 -0.047 0.000 2.362 59 G HA2 -0.081 3.879 3.960 0.000 0.000 0.656 59 G HA3 -0.081 3.879 3.960 0.000 0.000 0.656 59 G C -2.993 171.869 174.900 -0.064 0.000 1.376 59 G CA -1.234 43.834 45.100 -0.052 0.000 0.971 59 G HN -0.140 nan 8.290 nan 0.000 0.636 60 P HA 0.431 nan 4.420 nan 0.000 0.262 60 P C -0.045 177.219 177.300 -0.059 0.000 1.182 60 P CA 1.011 64.079 63.100 -0.053 0.000 0.761 60 P CB 1.192 32.873 31.700 -0.032 0.000 0.795 61 A N 3.249 126.035 122.820 -0.057 0.000 2.572 61 A HA 0.609 4.929 4.320 0.000 0.000 0.295 61 A C -1.359 176.228 177.584 0.004 0.000 1.072 61 A CA -0.743 51.272 52.037 -0.037 0.000 0.691 61 A CB 2.101 21.061 19.000 -0.067 0.000 1.291 61 A HN 0.415 nan 8.150 nan 0.000 0.404 62 V N 1.318 121.291 119.914 0.099 0.000 2.540 62 V HA 0.732 4.852 4.120 0.000 0.000 0.302 62 V C 0.501 176.698 176.094 0.171 0.000 1.035 62 V CA -0.017 62.355 62.300 0.120 0.000 0.873 62 V CB 1.290 33.205 31.823 0.153 0.000 0.992 62 V HN 1.938 nan 8.190 nan 0.000 0.428 63 A N 6.085 129.011 122.820 0.177 0.000 2.498 63 A HA 0.480 4.800 4.320 0.000 0.000 0.239 63 A C 0.491 178.218 177.584 0.237 0.000 1.068 63 A CA 0.229 52.454 52.037 0.313 0.000 0.766 63 A CB 0.312 19.584 19.000 0.452 0.000 1.003 63 A HN 1.008 nan 8.150 nan 0.000 0.497 64 L N 1.301 122.666 121.223 0.236 0.000 2.590 64 L HA 0.254 4.594 4.340 0.000 0.000 0.181 64 L C 1.075 178.007 176.870 0.102 0.000 1.134 64 L CA 0.678 55.605 54.840 0.145 0.000 0.850 64 L CB 0.010 42.153 42.059 0.141 0.000 1.172 64 L HN 0.666 nan 8.230 nan 0.000 0.498 65 S N -0.962 114.790 115.700 0.087 0.000 2.547 65 S HA 0.596 5.066 4.470 0.000 0.000 0.281 65 S C -1.177 173.370 174.600 -0.088 0.000 1.118 65 S CA -0.636 57.569 58.200 0.008 0.000 0.947 65 S CB 1.377 64.571 63.200 -0.010 0.000 1.053 65 S HN 0.214 nan 8.310 nan 0.000 0.482 66 C N 3.649 122.857 119.300 -0.152 0.000 2.626 66 C HA 0.735 5.195 4.460 0.000 0.000 0.310 66 C C -0.274 174.499 174.990 -0.360 0.000 1.191 66 C CA -0.904 57.862 59.018 -0.419 0.000 1.517 66 C CB 1.509 29.015 27.740 -0.391 0.000 2.102 66 C HN 0.984 nan 8.230 nan 0.000 0.479 67 R N 2.084 122.250 120.500 -0.556 0.000 2.599 67 R HA 0.797 5.137 4.340 0.000 0.000 0.295 67 R C -1.399 174.656 176.300 -0.408 0.000 0.963 67 R CA -0.544 55.347 56.100 -0.347 0.000 0.883 67 R CB 1.519 31.668 30.300 -0.253 0.000 1.171 67 R HN 0.765 nan 8.270 nan 0.000 0.450 68 M N 3.472 122.934 119.600 -0.230 0.000 2.204 68 M HA 0.363 4.843 4.480 0.000 0.000 0.293 68 M C -1.917 174.129 176.300 -0.423 0.000 0.994 68 M CA -0.263 54.867 55.300 -0.284 0.000 0.925 68 M CB 1.852 34.383 32.600 -0.115 0.000 1.577 68 M HN 0.462 nan 8.290 nan 0.000 0.439 69 D N 4.605 124.695 120.400 -0.517 0.000 2.344 69 D HA 0.253 4.893 4.640 0.000 0.000 0.239 69 D C -1.407 174.343 176.300 -0.917 0.000 1.064 69 D CA 0.109 53.788 54.000 -0.536 0.000 0.829 69 D CB 0.959 41.536 40.800 -0.373 0.000 1.129 69 D HN 0.525 nan 8.370 nan 0.000 0.506 70 Y N 1.671 121.734 120.300 -0.394 0.000 2.327 70 Y HA 0.158 4.708 4.550 0.000 0.000 0.336 70 Y C 0.778 176.549 175.900 -0.215 0.000 1.035 70 Y CA -0.561 57.348 58.100 -0.317 0.000 1.165 70 Y CB 0.608 39.008 38.460 -0.100 0.000 1.181 70 Y HN 0.318 nan 8.280 nan 0.000 0.494 71 F N 0.521 120.569 119.950 0.164 0.000 2.557 71 F HA 0.346 4.873 4.527 0.000 0.000 0.278 71 F C 0.403 176.263 175.800 0.100 0.000 1.051 71 F CA -0.393 57.669 58.000 0.104 0.000 1.357 71 F CB 0.152 39.190 39.000 0.065 0.000 1.104 71 F HN 0.185 nan 8.300 nan 0.000 0.654 72 R N 0.674 121.349 120.500 0.291 0.000 2.673 72 R HA 0.444 4.784 4.340 0.000 0.000 0.281 72 R C -2.748 173.651 176.300 0.166 0.000 0.991 72 R CA -1.862 54.356 56.100 0.196 0.000 0.896 72 R CB 1.534 31.938 30.300 0.173 0.000 1.201 72 R HN -0.166 nan 8.270 nan 0.000 0.457 73 P HA 0.286 nan 4.420 nan 0.000 0.279 73 P C -0.904 176.469 177.300 0.122 0.000 1.252 73 P CA -0.379 62.795 63.100 0.124 0.000 0.811 73 P CB 1.217 32.987 31.700 0.117 0.000 1.035 74 L N 0.730 122.029 121.223 0.126 0.000 2.362 74 L HA 0.632 4.972 4.340 0.000 0.000 0.271 74 L C 0.864 177.791 176.870 0.095 0.000 1.002 74 L CA -0.754 54.155 54.840 0.116 0.000 0.818 74 L CB 2.248 44.394 42.059 0.145 0.000 1.298 74 L HN 0.504 nan 8.230 nan 0.000 0.420 75 G N 0.654 109.496 108.800 0.070 0.000 2.521 75 G HA2 0.628 4.588 3.960 0.000 0.000 0.323 75 G HA3 0.628 4.588 3.960 0.000 0.000 0.323 75 G C -0.449 174.471 174.900 0.033 0.000 1.211 75 G CA -0.493 44.632 45.100 0.042 0.000 0.979 75 G HN 0.743 nan 8.290 nan 0.000 0.490 76 A N -1.183 121.641 122.820 0.006 0.000 2.540 76 A HA 0.509 4.829 4.320 0.000 0.000 0.239 76 A C 1.594 179.177 177.584 -0.002 0.000 1.061 76 A CA 1.343 53.373 52.037 -0.013 0.000 0.758 76 A CB -0.320 18.660 19.000 -0.035 0.000 0.991 76 A HN 2.571 nan 8.150 nan 0.000 0.502 77 G N 0.557 109.356 108.800 -0.001 0.000 2.217 77 G HA2 0.140 4.100 3.960 0.000 0.000 0.246 77 G HA3 0.140 4.100 3.960 0.000 0.000 0.246 77 G C 0.645 175.566 174.900 0.034 0.000 0.990 77 G CA 0.451 45.558 45.100 0.010 0.000 0.627 77 G HN 2.245 nan 8.290 nan 0.000 0.522 78 A N 0.549 123.399 122.820 0.051 0.000 2.462 78 A HA 0.658 4.978 4.320 0.000 0.000 0.243 78 A C 0.732 178.369 177.584 0.089 0.000 1.076 78 A CA 0.270 52.348 52.037 0.069 0.000 0.773 78 A CB 0.202 19.253 19.000 0.084 0.000 1.010 78 A HN 0.533 nan 8.150 nan 0.000 0.493 79 R N 0.910 121.455 120.500 0.076 0.000 2.265 79 R HA 0.542 4.882 4.340 0.000 0.000 0.319 79 R C -0.823 175.525 176.300 0.081 0.000 1.006 79 R CA -0.397 55.750 56.100 0.078 0.000 0.880 79 R CB 1.621 31.953 30.300 0.054 0.000 1.077 79 R HN 0.490 nan 8.270 nan 0.000 0.454 80 V N 2.149 122.117 119.914 0.090 0.000 2.925 80 V HA 0.427 4.547 4.120 0.000 0.000 0.311 80 V C -1.131 174.979 176.094 0.026 0.000 1.104 80 V CA -0.559 61.781 62.300 0.067 0.000 0.954 80 V CB 2.390 34.271 31.823 0.096 0.000 1.022 80 V HN 0.806 nan 8.190 nan 0.000 0.427 81 E N 2.865 123.068 120.200 0.005 0.000 2.288 81 E HA 0.800 5.150 4.350 0.000 0.000 0.268 81 E C -1.120 175.452 176.600 -0.046 0.000 0.885 81 E CA -0.823 55.566 56.400 -0.018 0.000 0.767 81 E CB 2.231 31.930 29.700 -0.002 0.000 1.220 81 E HN 0.971 nan 8.360 nan 0.000 0.427 82 A N 3.217 125.992 122.820 -0.074 0.000 2.310 82 A HA 0.511 4.831 4.320 0.000 0.000 0.304 82 A C -0.741 176.801 177.584 -0.071 0.000 1.231 82 A CA -0.626 51.346 52.037 -0.107 0.000 0.799 82 A CB 0.513 19.399 19.000 -0.190 0.000 1.162 82 A HN 0.554 nan 8.150 nan 0.000 0.486 83 R N 1.931 122.408 120.500 -0.039 0.000 2.246 83 R HA 0.569 4.909 4.340 0.000 0.000 0.332 83 R C -0.175 176.135 176.300 0.017 0.000 0.974 83 R CA -0.134 55.966 56.100 0.000 0.000 0.837 83 R CB 1.805 32.114 30.300 0.016 0.000 1.145 83 R HN 0.730 nan 8.270 nan 0.000 0.467 84 A N 3.191 126.029 122.820 0.030 0.000 2.274 84 A HA 0.577 4.897 4.320 0.000 0.000 0.309 84 A C -0.056 177.619 177.584 0.151 0.000 1.226 84 A CA -0.645 51.442 52.037 0.083 0.000 0.853 84 A CB 0.809 19.830 19.000 0.035 0.000 1.146 84 A HN 0.541 nan 8.150 nan 0.000 0.518 85 V N 0.366 120.404 119.914 0.206 0.000 2.735 85 V HA 0.616 4.736 4.120 0.000 0.000 0.310 85 V C -0.321 175.923 176.094 0.250 0.000 1.061 85 V CA -0.873 61.546 62.300 0.199 0.000 0.913 85 V CB 1.585 33.475 31.823 0.113 0.000 1.005 85 V HN 0.917 nan 8.190 nan 0.000 0.428 86 E N 1.826 122.128 120.200 0.171 0.000 2.257 86 E HA 0.407 4.757 4.350 0.000 0.000 0.278 86 E C 0.104 176.621 176.600 -0.138 0.000 1.049 86 E CA -0.272 56.046 56.400 -0.137 0.000 0.876 86 E CB 1.806 31.447 29.700 -0.098 0.000 1.035 86 E HN 0.682 nan 8.360 nan 0.000 0.419 87 V N 3.804 123.592 119.914 -0.209 0.000 3.125 87 V HA 0.101 4.221 4.120 0.000 0.000 0.249 87 V C 0.271 176.291 176.094 -0.123 0.000 1.113 87 V CA 0.349 62.583 62.300 -0.109 0.000 1.106 87 V CB -0.102 31.682 31.823 -0.064 0.000 0.768 87 V HN 0.663 nan 8.190 nan 0.000 0.468 88 N N -0.291 118.290 118.700 -0.197 0.000 2.446 88 N HA 0.490 5.230 4.740 0.000 0.000 0.272 88 N C -1.919 173.488 175.510 -0.171 0.000 1.127 88 N CA -0.435 52.530 53.050 -0.140 0.000 0.896 88 N CB 2.082 40.516 38.487 -0.089 0.000 1.658 88 N HN 0.013 nan 8.380 nan 0.000 0.483 89 L N 2.091 123.251 121.223 -0.105 0.000 2.439 89 L HA 0.734 5.074 4.340 0.000 0.000 0.270 89 L C -1.195 175.648 176.870 -0.045 0.000 0.972 89 L CA -0.033 54.760 54.840 -0.078 0.000 0.836 89 L CB 1.568 43.590 42.059 -0.062 0.000 1.255 89 L HN 0.618 nan 8.230 nan 0.000 0.404 90 S N 3.443 119.122 115.700 -0.035 0.000 2.715 90 S HA 0.532 5.002 4.470 0.000 0.000 0.307 90 S C 0.838 175.418 174.600 -0.033 0.000 1.119 90 S CA -0.737 57.448 58.200 -0.025 0.000 0.937 90 S CB 2.078 65.269 63.200 -0.014 0.000 1.150 90 S HN 0.705 nan 8.310 nan 0.000 0.521 91 R N 0.154 120.635 120.500 -0.031 0.000 2.096 91 R HA -0.004 4.336 4.340 0.000 0.000 0.235 91 R C 1.003 177.255 176.300 -0.081 0.000 1.127 91 R CA 1.302 57.375 56.100 -0.044 0.000 0.968 91 R CB 0.036 30.318 30.300 -0.030 0.000 0.861 91 R HN 0.336 nan 8.270 nan 0.000 0.440 92 R N -0.556 119.897 120.500 -0.077 0.000 2.344 92 R HA 0.128 4.468 4.340 0.000 0.000 0.209 92 R C 0.437 176.637 176.300 -0.167 0.000 0.886 92 R CA 0.686 56.688 56.100 -0.162 0.000 1.040 92 R CB 0.966 31.234 30.300 -0.053 0.000 1.114 92 R HN 0.301 nan 8.270 nan 0.000 0.547 93 T N -2.401 112.126 114.554 -0.045 0.000 2.883 93 T HA 0.862 5.212 4.350 0.000 0.000 0.296 93 T C -1.021 173.692 174.700 0.022 0.000 1.117 93 T CA -0.817 61.295 62.100 0.020 0.000 1.006 93 T CB 2.720 71.640 68.868 0.087 0.000 1.191 93 T HN 0.074 nan 8.240 nan 0.000 0.508 94 A N 0.883 123.748 122.820 0.075 0.000 2.549 94 A HA 0.801 5.121 4.320 0.000 0.000 0.297 94 A C -0.517 177.108 177.584 0.070 0.000 1.061 94 A CA -0.861 51.193 52.037 0.028 0.000 0.690 94 A CB 1.759 20.826 19.000 0.111 0.000 1.287 94 A HN 0.940 nan 8.150 nan 0.000 0.402 95 T N 1.464 115.919 114.554 -0.165 0.000 2.861 95 T HA 0.685 5.035 4.350 0.000 0.000 0.287 95 T C -1.523 172.981 174.700 -0.327 0.000 1.003 95 T CA -0.003 62.066 62.100 -0.053 0.000 0.977 95 T CB 0.701 69.550 68.868 -0.030 0.000 0.996 95 T HN 0.416 nan 8.240 nan 0.000 0.448 96 Y N 0.868 121.298 120.300 0.216 0.000 2.512 96 Y HA 0.622 5.172 4.550 0.000 0.000 0.348 96 Y C 0.247 176.250 175.900 0.171 0.000 0.990 96 Y CA -1.314 56.916 58.100 0.217 0.000 1.033 96 Y CB 1.702 40.379 38.460 0.362 0.000 1.259 96 Y HN 0.469 nan 8.280 nan 0.000 0.461 97 R N 1.776 122.430 120.500 0.258 0.000 2.338 97 R HA 0.791 5.131 4.340 0.000 0.000 0.317 97 R C -2.088 174.333 176.300 0.201 0.000 0.968 97 R CA -0.535 55.679 56.100 0.190 0.000 0.849 97 R CB 0.924 31.290 30.300 0.109 0.000 1.128 97 R HN 0.574 nan 8.270 nan 0.000 0.448 98 V N 4.537 124.573 119.914 0.203 0.000 2.407 98 V HA 0.278 4.398 4.120 0.000 0.000 0.291 98 V C -0.485 175.632 176.094 0.037 0.000 1.018 98 V CA -0.773 61.564 62.300 0.061 0.000 0.842 98 V CB 1.557 33.269 31.823 -0.184 0.000 0.996 98 V HN 0.842 nan 8.190 nan 0.000 0.426 99 E N 3.270 123.484 120.200 0.023 0.000 2.197 99 E HA 0.495 4.845 4.350 0.000 0.000 0.281 99 E C -1.080 175.515 176.600 -0.008 0.000 0.995 99 E CA -0.605 55.812 56.400 0.029 0.000 0.808 99 E CB 2.492 32.222 29.700 0.050 0.000 1.093 99 E HN 0.429 nan 8.360 nan 0.000 0.394 100 V N 4.281 124.190 119.914 -0.009 0.000 2.333 100 V HA 0.210 4.330 4.120 0.000 0.000 0.274 100 V C -0.160 175.950 176.094 0.027 0.000 1.028 100 V CA -0.558 61.729 62.300 -0.023 0.000 0.851 100 V CB 1.174 32.967 31.823 -0.049 0.000 1.000 100 V HN 0.394 nan 8.190 nan 0.000 0.456 101 V N 3.799 123.728 119.914 0.024 0.000 2.680 101 V HA 0.692 4.812 4.120 0.000 0.000 0.309 101 V C -0.095 176.027 176.094 0.046 0.000 1.052 101 V CA -0.390 61.937 62.300 0.044 0.000 0.908 101 V CB 2.169 34.013 31.823 0.036 0.000 1.001 101 V HN 0.788 nan 8.190 nan 0.000 0.431 102 S N 2.712 118.447 115.700 0.058 0.000 2.736 102 S HA 0.475 4.945 4.470 0.000 0.000 0.285 102 S C -0.474 174.157 174.600 0.053 0.000 1.163 102 S CA -0.452 57.784 58.200 0.059 0.000 1.025 102 S CB 0.697 63.942 63.200 0.076 0.000 1.030 102 S HN 0.825 nan 8.310 nan 0.000 0.486 103 E N 2.713 122.939 120.200 0.043 0.000 2.252 103 E HA -0.210 4.140 4.350 0.000 0.000 0.218 103 E C 0.913 177.533 176.600 0.034 0.000 1.253 103 E CA 1.273 57.694 56.400 0.036 0.000 0.705 103 E CB -2.008 27.714 29.700 0.037 0.000 1.172 103 E HN 1.630 nan 8.360 nan 0.000 0.369 104 G N -0.811 108.008 108.800 0.032 0.000 2.196 104 G HA2 -0.372 3.588 3.960 0.000 0.000 0.268 104 G HA3 -0.372 3.588 3.960 0.000 0.000 0.268 104 G C 0.226 175.148 174.900 0.037 0.000 0.975 104 G CA 1.045 46.163 45.100 0.029 0.000 0.648 104 G HN 0.229 nan 8.290 nan 0.000 0.538 105 K N -0.192 120.236 120.400 0.048 0.000 2.159 105 K HA 0.550 4.870 4.320 0.000 0.000 0.266 105 K C -0.193 176.457 176.600 0.084 0.000 0.975 105 K CA -1.165 55.159 56.287 0.061 0.000 0.865 105 K CB 2.106 34.647 32.500 0.067 0.000 1.087 105 K HN 0.179 nan 8.250 nan 0.000 0.446 106 L N 4.419 125.704 121.223 0.103 0.000 2.363 106 L HA 0.045 4.385 4.340 0.000 0.000 0.286 106 L C 0.774 177.789 176.870 0.242 0.000 1.106 106 L CA 0.353 55.289 54.840 0.160 0.000 0.859 106 L CB 0.432 42.597 42.059 0.177 0.000 1.223 106 L HN 0.468 nan 8.230 nan 0.000 0.446 107 V N 4.673 124.695 119.914 0.180 0.000 2.488 107 V HA 0.288 4.408 4.120 0.000 0.000 0.246 107 V C 0.986 177.148 176.094 0.114 0.000 1.046 107 V CA 1.180 63.583 62.300 0.172 0.000 1.053 107 V CB -0.636 31.259 31.823 0.120 0.000 0.679 107 V HN 0.900 nan 8.190 nan 0.000 0.458 108 A N -0.656 122.167 122.820 0.004 0.000 2.608 108 A HA 0.726 5.046 4.320 0.000 0.000 0.292 108 A C -2.018 175.434 177.584 -0.220 0.000 1.066 108 A CA -0.416 51.424 52.037 -0.328 0.000 0.676 108 A CB 1.688 20.499 19.000 -0.316 0.000 1.277 108 A HN 0.098 nan 8.150 nan 0.000 0.413 109 L N 0.986 121.981 121.223 -0.379 0.000 2.356 109 L HA 0.879 5.219 4.340 0.000 0.000 0.277 109 L C -1.461 175.352 176.870 -0.095 0.000 0.996 109 L CA -0.532 54.252 54.840 -0.093 0.000 0.822 109 L CB 1.343 43.444 42.059 0.070 0.000 1.256 109 L HN 0.761 nan 8.230 nan 0.000 0.413 110 F N 3.547 123.383 119.950 -0.189 0.000 2.520 110 F HA 0.803 5.330 4.527 0.000 0.000 0.322 110 F C -0.751 174.946 175.800 -0.173 0.000 1.103 110 F CA -0.184 57.683 58.000 -0.222 0.000 0.926 110 F CB 2.105 40.934 39.000 -0.285 0.000 1.154 110 F HN 0.514 nan 8.300 nan 0.000 0.453 111 T N 4.069 118.289 114.554 -0.558 0.000 2.848 111 T HA 0.752 5.102 4.350 0.000 0.000 0.285 111 T C -0.464 173.782 174.700 -0.757 0.000 0.995 111 T CA -0.756 61.123 62.100 -0.369 0.000 0.970 111 T CB 1.414 70.148 68.868 -0.222 0.000 0.976 111 T HN 0.965 nan 8.240 nan 0.000 0.441 112 G N 1.255 109.802 108.800 -0.422 0.000 2.667 112 G HA2 0.634 4.594 3.960 0.000 0.000 0.298 112 G HA3 0.634 4.594 3.960 0.000 0.000 0.298 112 G C -1.115 173.827 174.900 0.071 0.000 1.377 112 G CA -0.574 44.197 45.100 -0.548 0.000 0.964 112 G HN 0.629 nan 8.290 nan 0.000 0.493 113 T N 0.415 115.073 114.554 0.173 0.000 2.863 113 T HA 0.691 5.041 4.350 0.000 0.000 0.285 113 T C 0.120 175.075 174.700 0.425 0.000 1.009 113 T CA -0.469 61.817 62.100 0.310 0.000 0.989 113 T CB 1.657 70.613 68.868 0.146 0.000 1.004 113 T HN 1.174 nan 8.240 nan 0.000 0.455 114 V N 0.510 120.659 119.914 0.392 0.000 3.046 114 V HA 0.860 4.981 4.120 0.000 0.000 0.316 114 V C -1.118 175.128 176.094 0.252 0.000 1.104 114 V CA -1.332 61.152 62.300 0.306 0.000 1.006 114 V CB 1.875 33.806 31.823 0.180 0.000 1.058 114 V HN 0.801 nan 8.190 nan 0.000 0.440 115 F N 2.282 122.286 119.950 0.091 0.000 2.426 115 F HA 0.680 5.207 4.527 0.000 0.000 0.348 115 F C 0.498 176.323 175.800 0.042 0.000 1.124 115 F CA -0.771 57.265 58.000 0.060 0.000 1.008 115 F CB 1.302 40.331 39.000 0.048 0.000 1.139 115 F HN 0.560 nan 8.300 nan 0.000 0.452 116 R N 7.535 127.655 120.500 -0.633 0.000 2.242 116 R HA 0.362 4.702 4.340 0.000 0.000 0.334 116 R C -0.330 175.573 176.300 -0.663 0.000 1.071 116 R CA -0.504 55.316 56.100 -0.467 0.000 0.922 116 R CB 0.607 30.733 30.300 -0.290 0.000 1.023 116 R HN 0.699 nan 8.270 nan 0.000 0.458 117 L N 0.000 121.036 121.223 -0.311 0.000 2.949 117 L HA 0.000 4.340 4.340 0.000 0.000 0.249 117 L CA 0.000 54.760 54.840 -0.133 0.000 0.813 117 L CB 0.000 42.072 42.059 0.022 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502