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_C DATA FIRST_RESID 1 DATA SEQUENCE MRDPFMEALG LKVLHLAPGE AVVAGEVRAD HLNLHGTAHG GFLYALADSA DATA SEQUENCE FALASNTRGP AVALSCRMDY FRPLGAGARV EARAVEVNLS RRTATYRVEV DATA SEQUENCE VSEGKLVALF TGTVFRL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 2 R N 2.713 123.199 120.500 -0.023 0.000 2.738 2 R HA 0.330 4.670 4.340 0.000 0.000 0.268 2 R C -0.844 175.454 176.300 -0.003 0.000 1.062 2 R CA 0.014 56.102 56.100 -0.019 0.000 1.158 2 R CB -0.133 30.156 30.300 -0.019 0.000 1.046 2 R HN 0.103 nan 8.270 nan 0.000 0.493 3 D N 1.163 121.570 120.400 0.011 0.000 2.432 3 D HA 0.236 4.876 4.640 0.000 0.000 0.258 3 D C -1.976 174.362 176.300 0.062 0.000 1.146 3 D CA -2.135 51.886 54.000 0.036 0.000 1.015 3 D CB 0.438 41.268 40.800 0.050 0.000 1.107 3 D HN 0.194 nan 8.370 nan 0.000 0.529 4 P HA -0.128 nan 4.420 nan 0.000 0.216 4 P C 1.016 178.418 177.300 0.169 0.000 1.153 4 P CA 0.895 64.056 63.100 0.101 0.000 0.858 4 P CB -0.064 31.691 31.700 0.092 0.000 0.789 5 F N -0.525 119.435 119.950 0.017 0.000 2.146 5 F HA -0.121 4.406 4.527 0.000 0.000 0.298 5 F C 2.213 178.030 175.800 0.029 0.000 1.096 5 F CA 1.441 59.457 58.000 0.027 0.000 1.275 5 F CB -0.926 38.090 39.000 0.026 0.000 1.008 5 F HN -0.202 nan 8.300 nan 0.000 0.480 6 M N -0.193 119.409 119.600 0.003 0.000 2.149 6 M HA -0.246 4.234 4.480 0.000 0.000 0.261 6 M C 2.265 178.518 176.300 -0.079 0.000 1.064 6 M CA 2.119 57.355 55.300 -0.106 0.000 1.102 6 M CB -0.638 31.934 32.600 -0.046 0.000 1.369 6 M HN 0.244 nan 8.290 nan 0.000 0.408 7 E N 0.564 120.754 120.200 -0.017 0.000 2.051 7 E HA -0.196 4.154 4.350 0.000 0.000 0.192 7 E C 1.961 178.563 176.600 0.003 0.000 0.991 7 E CA 1.359 57.761 56.400 0.003 0.000 0.799 7 E CB -0.012 29.701 29.700 0.023 0.000 0.748 7 E HN 0.477 nan 8.360 nan 0.000 0.449 8 A N 0.977 123.799 122.820 0.003 0.000 1.972 8 A HA -0.127 4.193 4.320 0.000 0.000 0.219 8 A C 2.116 179.703 177.584 0.004 0.000 1.169 8 A CA 1.125 53.172 52.037 0.017 0.000 0.635 8 A CB -0.481 18.562 19.000 0.072 0.000 0.810 8 A HN 0.342 nan 8.150 nan 0.000 0.446 9 L N -1.580 119.592 121.223 -0.085 0.000 2.558 9 L HA 0.191 4.531 4.340 0.000 0.000 0.225 9 L C 1.631 178.610 176.870 0.182 0.000 1.128 9 L CA 0.513 55.388 54.840 0.058 0.000 0.868 9 L CB -0.340 41.598 42.059 -0.202 0.000 1.006 9 L HN 0.581 nan 8.230 nan 0.000 0.454 10 G N 0.901 109.747 108.800 0.077 0.000 2.137 10 G HA2 -0.256 3.704 3.960 0.000 0.000 0.237 10 G HA3 -0.256 3.704 3.960 0.000 0.000 0.237 10 G C 0.145 175.081 174.900 0.060 0.000 1.002 10 G CA -0.239 44.912 45.100 0.086 0.000 0.702 10 G HN 0.216 nan 8.290 nan 0.000 0.515 11 L N -0.194 121.030 121.223 0.000 0.000 2.349 11 L HA 0.529 4.869 4.340 0.000 0.000 0.275 11 L C 0.686 177.539 176.870 -0.028 0.000 1.115 11 L CA -0.101 54.717 54.840 -0.037 0.000 0.820 11 L CB 0.972 42.959 42.059 -0.119 0.000 1.135 11 L HN 0.088 nan 8.230 nan 0.000 0.445 12 K N 2.049 122.435 120.400 -0.022 0.000 2.375 12 K HA 0.522 4.842 4.320 0.000 0.000 0.249 12 K C -1.197 175.388 176.600 -0.024 0.000 0.942 12 K CA -0.886 55.391 56.287 -0.016 0.000 0.806 12 K CB 2.790 35.289 32.500 -0.000 0.000 1.227 12 K HN 0.198 nan 8.250 nan 0.000 0.430 13 V N 4.441 124.341 119.914 -0.024 0.000 2.455 13 V HA 0.086 4.206 4.120 0.000 0.000 0.273 13 V C 1.032 177.124 176.094 -0.005 0.000 1.045 13 V CA -0.029 62.255 62.300 -0.027 0.000 0.976 13 V CB 0.582 32.381 31.823 -0.039 0.000 0.993 13 V HN 0.728 nan 8.190 nan 0.000 0.475 14 L N 3.438 124.670 121.223 0.015 0.000 2.470 14 L HA 0.347 4.687 4.340 0.000 0.000 0.219 14 L C 0.511 177.447 176.870 0.110 0.000 1.071 14 L CA 0.377 55.245 54.840 0.047 0.000 0.850 14 L CB 0.186 42.272 42.059 0.046 0.000 1.040 14 L HN 0.822 nan 8.230 nan 0.000 0.475 15 H N -0.562 118.494 119.070 -0.024 0.000 3.112 15 H HA 0.587 5.143 4.556 0.000 0.000 0.347 15 H C -1.910 173.403 175.328 -0.026 0.000 1.188 15 H CA -0.753 55.283 56.048 -0.020 0.000 1.240 15 H CB 1.724 31.478 29.762 -0.014 0.000 1.920 15 H HN -0.163 nan 8.280 nan 0.000 0.535 16 L N 3.823 124.559 121.223 -0.813 0.000 2.482 16 L HA 0.937 5.277 4.340 0.000 0.000 0.263 16 L C -1.563 174.920 176.870 -0.644 0.000 0.957 16 L CA 0.333 54.832 54.840 -0.570 0.000 0.836 16 L CB 1.751 43.650 42.059 -0.267 0.000 1.324 16 L HN 0.986 nan 8.230 nan 0.000 0.406 17 A N 4.010 126.608 122.820 -0.369 0.000 2.586 17 A HA 0.856 5.176 4.320 0.000 0.000 0.290 17 A C -3.002 174.554 177.584 -0.047 0.000 1.086 17 A CA -1.278 50.669 52.037 -0.151 0.000 0.665 17 A CB 1.193 20.193 19.000 -0.001 0.000 1.279 17 A HN 0.472 nan 8.150 nan 0.000 0.423 18 P HA 0.281 nan 4.420 nan 0.000 0.258 18 P C 0.986 178.322 177.300 0.060 0.000 1.187 18 P CA 2.397 65.507 63.100 0.018 0.000 0.767 18 P CB 0.298 32.010 31.700 0.019 0.000 0.770 19 G N 2.324 111.179 108.800 0.092 0.000 2.162 19 G HA2 -0.221 3.739 3.960 0.000 0.000 0.260 19 G HA3 -0.221 3.739 3.960 0.000 0.000 0.260 19 G C -0.130 174.904 174.900 0.224 0.000 0.976 19 G CA 0.382 45.607 45.100 0.208 0.000 0.655 19 G HN 0.656 nan 8.290 nan 0.000 0.533 20 E N -1.476 118.791 120.200 0.111 0.000 2.412 20 E HA 0.819 5.169 4.350 0.000 0.000 0.279 20 E C -0.587 176.029 176.600 0.028 0.000 0.984 20 E CA -0.766 55.700 56.400 0.110 0.000 0.788 20 E CB 1.770 31.562 29.700 0.154 0.000 1.277 20 E HN 1.542 nan 8.360 nan 0.000 0.455 21 A N 0.785 123.633 122.820 0.046 0.000 2.605 21 A HA 0.587 4.907 4.320 0.000 0.000 0.294 21 A C -1.647 175.963 177.584 0.044 0.000 1.062 21 A CA -0.699 51.337 52.037 -0.000 0.000 0.682 21 A CB 1.934 20.881 19.000 -0.087 0.000 1.278 21 A HN 0.368 nan 8.150 nan 0.000 0.410 22 V N 1.358 121.306 119.914 0.057 0.000 2.483 22 V HA 0.623 4.743 4.120 0.000 0.000 0.297 22 V C -0.619 175.474 176.094 -0.002 0.000 1.027 22 V CA -0.552 61.772 62.300 0.040 0.000 0.855 22 V CB 1.519 33.392 31.823 0.082 0.000 0.995 22 V HN 0.792 nan 8.190 nan 0.000 0.424 23 V N 3.528 123.418 119.914 -0.040 0.000 2.604 23 V HA 0.917 5.037 4.120 0.000 0.000 0.305 23 V C 0.225 176.288 176.094 -0.053 0.000 1.043 23 V CA -0.407 61.858 62.300 -0.058 0.000 0.888 23 V CB 1.895 33.656 31.823 -0.103 0.000 0.995 23 V HN 1.026 nan 8.190 nan 0.000 0.429 24 A N 2.788 125.587 122.820 -0.034 0.000 2.354 24 A HA 1.063 5.383 4.320 0.000 0.000 0.321 24 A C 0.037 177.619 177.584 -0.002 0.000 1.125 24 A CA -0.067 51.962 52.037 -0.014 0.000 0.799 24 A CB 2.028 21.032 19.000 0.007 0.000 1.293 24 A HN 1.405 nan 8.150 nan 0.000 0.452 25 G N -0.705 108.118 108.800 0.038 0.000 2.559 25 G HA2 0.548 4.508 3.960 0.000 0.000 0.291 25 G HA3 0.548 4.508 3.960 0.000 0.000 0.291 25 G C -1.743 173.256 174.900 0.165 0.000 1.424 25 G CA -0.326 44.840 45.100 0.108 0.000 0.786 25 G HN 0.845 nan 8.290 nan 0.000 0.485 26 E N -0.425 119.910 120.200 0.225 0.000 2.314 26 E HA 0.525 4.875 4.350 0.000 0.000 0.272 26 E C -0.940 175.770 176.600 0.183 0.000 0.884 26 E CA -0.706 55.796 56.400 0.171 0.000 0.753 26 E CB 2.611 32.371 29.700 0.100 0.000 1.213 26 E HN 0.294 nan 8.360 nan 0.000 0.432 27 V N 4.769 124.740 119.914 0.094 0.000 2.446 27 V HA 0.219 4.339 4.120 0.000 0.000 0.276 27 V C 0.486 176.555 176.094 -0.041 0.000 1.030 27 V CA 0.295 62.567 62.300 -0.046 0.000 1.033 27 V CB 0.322 32.121 31.823 -0.041 0.000 0.993 27 V HN 0.626 nan 8.190 nan 0.000 0.477 28 R N 3.326 123.748 120.500 -0.129 0.000 2.797 28 R HA 0.658 4.998 4.340 0.000 0.000 0.251 28 R C 1.457 177.561 176.300 -0.326 0.000 1.107 28 R CA -0.283 55.630 56.100 -0.311 0.000 1.084 28 R CB 0.905 30.905 30.300 -0.500 0.000 1.205 28 R HN 0.633 nan 8.270 nan 0.000 0.515 29 A N 1.074 123.750 122.820 -0.240 0.000 1.940 29 A HA -0.192 4.128 4.320 0.000 0.000 0.219 29 A C 1.274 178.746 177.584 -0.186 0.000 1.176 29 A CA 2.054 53.992 52.037 -0.166 0.000 0.631 29 A CB -0.565 18.364 19.000 -0.118 0.000 0.814 29 A HN 0.856 nan 8.150 nan 0.000 0.446 30 D N -1.598 118.624 120.400 -0.296 0.000 2.336 30 D HA -0.062 4.578 4.640 0.000 0.000 0.229 30 D C 0.795 176.991 176.300 -0.174 0.000 1.061 30 D CA 0.611 54.475 54.000 -0.226 0.000 0.875 30 D CB -0.744 39.928 40.800 -0.214 0.000 0.904 30 D HN 0.761 nan 8.370 nan 0.000 0.525 31 H N -0.532 118.424 119.070 -0.191 0.000 2.652 31 H HA 0.305 4.861 4.556 0.000 0.000 0.274 31 H C 0.586 175.843 175.328 -0.119 0.000 1.021 31 H CA -0.522 55.359 56.048 -0.279 0.000 1.187 31 H CB 0.963 30.233 29.762 -0.821 0.000 1.505 31 H HN -0.034 nan 8.280 nan 0.000 0.530 32 L N 1.964 123.204 121.223 0.028 0.000 2.439 32 L HA 0.138 4.478 4.340 0.000 0.000 0.261 32 L C 0.418 177.364 176.870 0.126 0.000 1.153 32 L CA -0.778 54.101 54.840 0.066 0.000 0.808 32 L CB 0.583 42.652 42.059 0.017 0.000 1.126 32 L HN 0.356 nan 8.230 nan 0.000 0.460 33 N N 0.662 119.454 118.700 0.153 0.000 2.643 33 N HA 0.315 5.055 4.740 0.000 0.000 0.305 33 N C 0.708 176.263 175.510 0.074 0.000 1.283 33 N CA -0.797 52.364 53.050 0.185 0.000 0.946 33 N CB 0.249 38.838 38.487 0.169 0.000 1.149 33 N HN 0.460 nan 8.380 nan 0.000 0.600 34 L N -1.097 120.135 121.223 0.015 0.000 2.051 34 L HA -0.236 4.104 4.340 0.000 0.000 0.214 34 L C 1.457 178.172 176.870 -0.259 0.000 1.076 34 L CA 1.833 56.568 54.840 -0.174 0.000 0.758 34 L CB -0.838 41.006 42.059 -0.359 0.000 0.890 34 L HN 0.606 nan 8.230 nan 0.000 0.433 35 H N -0.800 118.271 119.070 0.002 0.000 2.547 35 H HA 0.168 4.724 4.556 0.000 0.000 0.266 35 H C 1.560 176.887 175.328 -0.000 0.000 0.988 35 H CA 0.607 56.653 56.048 -0.004 0.000 1.147 35 H CB 0.067 29.820 29.762 -0.015 0.000 1.365 35 H HN 0.422 nan 8.280 nan 0.000 0.589 36 G N 0.644 109.492 108.800 0.080 0.000 2.141 36 G HA2 -0.292 3.668 3.960 0.000 0.000 0.231 36 G HA3 -0.292 3.668 3.960 0.000 0.000 0.231 36 G C 0.519 175.451 174.900 0.054 0.000 0.984 36 G CA 0.350 45.481 45.100 0.052 0.000 0.660 36 G HN 0.638 nan 8.290 nan 0.000 0.525 37 T N -2.063 112.534 114.554 0.071 0.000 2.942 37 T HA 0.840 5.190 4.350 0.000 0.000 0.289 37 T C 0.508 175.252 174.700 0.072 0.000 1.044 37 T CA 0.244 62.379 62.100 0.058 0.000 1.023 37 T CB 1.991 70.886 68.868 0.045 0.000 1.123 37 T HN 1.793 nan 8.240 nan 0.000 0.512 38 A N 2.156 125.024 122.820 0.081 0.000 2.566 38 A HA 0.156 4.476 4.320 0.000 0.000 0.245 38 A C 0.595 178.285 177.584 0.178 0.000 1.056 38 A CA -0.067 52.046 52.037 0.127 0.000 0.757 38 A CB -0.763 18.349 19.000 0.187 0.000 0.979 38 A HN 0.931 nan 8.150 nan 0.000 0.508 39 H N 2.450 121.595 119.070 0.125 0.000 2.848 39 H HA 0.092 4.648 4.556 0.000 0.000 0.341 39 H C 1.598 177.026 175.328 0.166 0.000 1.060 39 H CA 1.064 57.186 56.048 0.124 0.000 1.444 39 H CB 1.016 30.862 29.762 0.140 0.000 1.446 39 H HN 0.684 nan 8.280 nan 0.000 0.583 40 G N 3.281 112.051 108.800 -0.050 0.000 2.485 40 G HA2 -0.275 3.685 3.960 0.000 0.000 0.221 40 G HA3 -0.275 3.685 3.960 0.000 0.000 0.221 40 G C 1.641 176.810 174.900 0.449 0.000 1.115 40 G CA 0.609 45.760 45.100 0.085 0.000 0.751 40 G HN 0.720 nan 8.290 nan 0.000 0.567 41 G N 0.178 109.410 108.800 0.719 0.000 2.422 41 G HA2 -0.136 3.824 3.960 0.000 0.000 0.218 41 G HA3 -0.136 3.824 3.960 0.000 0.000 0.218 41 G C 1.528 176.678 174.900 0.417 0.000 1.140 41 G CA 0.825 46.229 45.100 0.507 0.000 0.775 41 G HN 0.387 nan 8.290 nan 0.000 0.545 42 F N 1.201 121.304 119.950 0.255 0.000 2.113 42 F HA 0.112 4.639 4.527 0.000 0.000 0.297 42 F C 2.417 178.269 175.800 0.086 0.000 1.103 42 F CA 1.013 59.055 58.000 0.070 0.000 1.248 42 F CB -0.253 38.732 39.000 -0.026 0.000 0.999 42 F HN 0.019 nan 8.300 nan 0.000 0.475 43 L N -0.864 120.454 121.223 0.158 0.000 2.083 43 L HA -0.255 4.085 4.340 0.000 0.000 0.209 43 L C 2.418 179.291 176.870 0.005 0.000 1.083 43 L CA 1.764 56.626 54.840 0.036 0.000 0.752 43 L CB -1.064 41.161 42.059 0.277 0.000 0.899 43 L HN 0.282 nan 8.230 nan 0.000 0.433 44 Y N 0.729 121.072 120.300 0.072 0.000 2.200 44 Y HA -0.214 4.336 4.550 0.000 0.000 0.290 44 Y C 2.506 178.402 175.900 -0.005 0.000 1.137 44 Y CA 1.166 59.315 58.100 0.082 0.000 1.163 44 Y CB -0.226 38.355 38.460 0.202 0.000 0.988 44 Y HN 0.088 nan 8.280 nan 0.000 0.518 45 A N 0.233 123.163 122.820 0.183 0.000 1.940 45 A HA -0.201 4.120 4.320 0.000 0.000 0.219 45 A C 2.165 179.627 177.584 -0.203 0.000 1.176 45 A CA 1.798 53.891 52.037 0.094 0.000 0.631 45 A CB -1.224 17.845 19.000 0.114 0.000 0.814 45 A HN 0.566 nan 8.150 nan 0.000 0.446 46 L N -0.195 120.788 121.223 -0.400 0.000 1.994 46 L HA -0.046 4.294 4.340 0.000 0.000 0.208 46 L C 2.628 179.271 176.870 -0.379 0.000 1.071 46 L CA 2.413 56.996 54.840 -0.427 0.000 0.745 46 L CB -0.989 40.752 42.059 -0.531 0.000 0.892 46 L HN 0.318 nan 8.230 nan 0.000 0.431 47 A N -0.825 121.718 122.820 -0.461 0.000 1.902 47 A HA -0.279 4.041 4.320 0.000 0.000 0.217 47 A C 2.106 179.123 177.584 -0.945 0.000 1.181 47 A CA 1.888 53.508 52.037 -0.694 0.000 0.623 47 A CB -1.105 17.417 19.000 -0.796 0.000 0.818 47 A HN 0.604 nan 8.150 nan 0.000 0.443 48 D N -0.652 119.242 120.400 -0.843 0.000 2.178 48 D HA -0.086 4.554 4.640 0.000 0.000 0.201 48 D C 2.084 178.284 176.300 -0.166 0.000 0.980 48 D CA 1.540 55.249 54.000 -0.484 0.000 0.842 48 D CB 0.029 40.691 40.800 -0.230 0.000 0.948 48 D HN 0.355 nan 8.370 nan 0.000 0.472 49 S N -0.450 115.136 115.700 -0.190 0.000 2.368 49 S HA -0.088 4.382 4.470 0.000 0.000 0.224 49 S C 2.082 176.580 174.600 -0.169 0.000 1.029 49 S CA 0.954 59.074 58.200 -0.133 0.000 0.988 49 S CB -0.380 62.744 63.200 -0.126 0.000 0.838 49 S HN 0.452 nan 8.310 nan 0.000 0.462 50 A N 1.275 123.972 122.820 -0.206 0.000 1.902 50 A HA -0.054 4.266 4.320 0.000 0.000 0.217 50 A C 1.894 179.376 177.584 -0.171 0.000 1.181 50 A CA 1.436 53.368 52.037 -0.175 0.000 0.623 50 A CB -0.856 18.040 19.000 -0.172 0.000 0.818 50 A HN 0.504 nan 8.150 nan 0.000 0.443 51 F N 1.367 121.091 119.950 -0.377 0.000 2.069 51 F HA -0.103 4.424 4.527 0.000 0.000 0.298 51 F C 2.444 178.049 175.800 -0.324 0.000 1.113 51 F CA 1.324 59.119 58.000 -0.341 0.000 1.214 51 F CB -0.853 37.938 39.000 -0.348 0.000 0.978 51 F HN 0.239 nan 8.300 nan 0.000 0.474 52 A N 1.059 123.540 122.820 -0.565 0.000 1.883 52 A HA -0.137 4.183 4.320 0.000 0.000 0.217 52 A C 2.397 179.723 177.584 -0.430 0.000 1.186 52 A CA 1.950 53.628 52.037 -0.598 0.000 0.624 52 A CB -1.324 17.500 19.000 -0.294 0.000 0.822 52 A HN 0.539 nan 8.150 nan 0.000 0.444 53 L N -0.807 120.237 121.223 -0.298 0.000 2.012 53 L HA -0.231 4.109 4.340 0.000 0.000 0.210 53 L C 3.132 179.842 176.870 -0.267 0.000 1.073 53 L CA 1.273 55.974 54.840 -0.232 0.000 0.748 53 L CB -0.579 41.378 42.059 -0.170 0.000 0.891 53 L HN 0.447 nan 8.230 nan 0.000 0.431 54 A N 0.013 122.641 122.820 -0.320 0.000 1.902 54 A HA -0.220 4.100 4.320 0.000 0.000 0.217 54 A C 2.527 179.822 177.584 -0.481 0.000 1.181 54 A CA 2.013 53.856 52.037 -0.324 0.000 0.623 54 A CB -0.729 18.104 19.000 -0.278 0.000 0.818 54 A HN 0.544 nan 8.150 nan 0.000 0.443 55 S N 0.413 115.629 115.700 -0.807 0.000 2.383 55 S HA -0.158 4.312 4.470 0.000 0.000 0.227 55 S C 1.566 175.996 174.600 -0.283 0.000 1.026 55 S CA 1.277 59.065 58.200 -0.686 0.000 0.981 55 S CB -0.681 62.045 63.200 -0.789 0.000 0.818 55 S HN 0.587 nan 8.310 nan 0.000 0.472 56 N N 1.860 120.394 118.700 -0.276 0.000 2.550 56 N HA -0.033 4.707 4.740 0.000 0.000 0.186 56 N C 1.627 177.070 175.510 -0.113 0.000 1.110 56 N CA 1.440 54.391 53.050 -0.165 0.000 0.912 56 N CB -0.496 37.896 38.487 -0.158 0.000 0.968 56 N HN 0.846 nan 8.380 nan 0.000 0.448 57 T N -1.624 112.863 114.554 -0.111 0.000 3.051 57 T HA 0.049 4.399 4.350 0.000 0.000 0.269 57 T C 1.522 176.201 174.700 -0.034 0.000 1.127 57 T CA 0.550 62.609 62.100 -0.068 0.000 1.107 57 T CB 0.136 68.969 68.868 -0.059 0.000 0.898 57 T HN -0.025 nan 8.240 nan 0.000 0.517 58 R N 1.316 121.802 120.500 -0.023 0.000 2.334 58 R HA 0.487 4.827 4.340 0.000 0.000 0.216 58 R C 1.253 177.538 176.300 -0.025 0.000 0.905 58 R CA 0.519 56.617 56.100 -0.003 0.000 1.064 58 R CB 0.056 30.379 30.300 0.039 0.000 1.046 58 R HN 0.627 nan 8.270 nan 0.000 0.508 59 G N 1.705 110.481 108.800 -0.041 0.000 2.362 59 G HA2 -0.094 3.866 3.960 0.000 0.000 0.656 59 G HA3 -0.094 3.866 3.960 0.000 0.000 0.656 59 G C -2.973 171.894 174.900 -0.055 0.000 1.376 59 G CA -1.246 43.827 45.100 -0.045 0.000 0.971 59 G HN -0.149 nan 8.290 nan 0.000 0.636 60 P HA 0.410 nan 4.420 nan 0.000 0.261 60 P C -0.009 177.266 177.300 -0.042 0.000 1.183 60 P CA 1.092 64.168 63.100 -0.041 0.000 0.761 60 P CB 1.065 32.753 31.700 -0.020 0.000 0.785 61 A N 3.361 126.154 122.820 -0.046 0.000 2.498 61 A HA 0.651 4.971 4.320 0.000 0.000 0.298 61 A C -1.274 176.315 177.584 0.009 0.000 1.075 61 A CA -0.769 51.253 52.037 -0.026 0.000 0.714 61 A CB 2.193 21.154 19.000 -0.066 0.000 1.299 61 A HN 0.420 nan 8.150 nan 0.000 0.407 62 V N 1.091 121.066 119.914 0.102 0.000 2.656 62 V HA 0.733 4.853 4.120 0.000 0.000 0.307 62 V C 0.395 176.588 176.094 0.165 0.000 1.051 62 V CA -0.061 62.308 62.300 0.116 0.000 0.893 62 V CB 1.451 33.364 31.823 0.151 0.000 0.999 62 V HN 1.851 nan 8.190 nan 0.000 0.426 63 A N 6.109 129.028 122.820 0.165 0.000 2.477 63 A HA 0.531 4.851 4.320 0.000 0.000 0.246 63 A C 0.438 178.167 177.584 0.241 0.000 1.078 63 A CA 0.096 52.316 52.037 0.305 0.000 0.770 63 A CB 0.352 19.615 19.000 0.438 0.000 1.011 63 A HN 0.991 nan 8.150 nan 0.000 0.494 64 L N 1.503 122.874 121.223 0.246 0.000 2.546 64 L HA 0.251 4.591 4.340 0.000 0.000 0.182 64 L C 1.117 178.053 176.870 0.110 0.000 1.167 64 L CA 0.636 55.569 54.840 0.155 0.000 0.845 64 L CB -0.061 42.090 42.059 0.154 0.000 1.134 64 L HN 0.656 nan 8.230 nan 0.000 0.500 65 S N -1.003 114.750 115.700 0.089 0.000 2.538 65 S HA 0.594 5.064 4.470 0.000 0.000 0.288 65 S C -1.141 173.399 174.600 -0.100 0.000 1.108 65 S CA -0.643 57.561 58.200 0.007 0.000 0.971 65 S CB 1.343 64.537 63.200 -0.010 0.000 1.041 65 S HN 0.224 nan 8.310 nan 0.000 0.483 66 C N 3.499 122.704 119.300 -0.158 0.000 2.712 66 C HA 0.744 5.204 4.460 0.000 0.000 0.308 66 C C -0.286 174.485 174.990 -0.365 0.000 1.201 66 C CA -0.900 57.858 59.018 -0.433 0.000 1.554 66 C CB 1.580 29.078 27.740 -0.404 0.000 2.117 66 C HN 0.998 nan 8.230 nan 0.000 0.480 67 R N 1.982 122.140 120.500 -0.570 0.000 2.686 67 R HA 0.803 5.143 4.340 0.000 0.000 0.286 67 R C -1.392 174.661 176.300 -0.410 0.000 0.969 67 R CA -0.533 55.358 56.100 -0.349 0.000 0.898 67 R CB 1.483 31.631 30.300 -0.252 0.000 1.183 67 R HN 0.728 nan 8.270 nan 0.000 0.456 68 M N 3.305 122.778 119.600 -0.212 0.000 2.197 68 M HA 0.376 4.856 4.480 0.000 0.000 0.301 68 M C -1.915 174.158 176.300 -0.379 0.000 0.987 68 M CA -0.311 54.832 55.300 -0.260 0.000 0.921 68 M CB 1.889 34.440 32.600 -0.082 0.000 1.569 68 M HN 0.485 nan 8.290 nan 0.000 0.431 69 D N 4.607 124.715 120.400 -0.486 0.000 2.381 69 D HA 0.260 4.900 4.640 0.000 0.000 0.235 69 D C -1.415 174.333 176.300 -0.920 0.000 1.068 69 D CA 0.118 53.825 54.000 -0.488 0.000 0.832 69 D CB 0.944 41.575 40.800 -0.281 0.000 1.101 69 D HN 0.519 nan 8.370 nan 0.000 0.515 70 Y N 1.581 121.636 120.300 -0.408 0.000 2.313 70 Y HA 0.176 4.726 4.550 0.000 0.000 0.332 70 Y C 0.769 176.531 175.900 -0.231 0.000 1.071 70 Y CA -0.572 57.314 58.100 -0.356 0.000 1.169 70 Y CB 0.683 39.076 38.460 -0.111 0.000 1.192 70 Y HN 0.313 nan 8.280 nan 0.000 0.487 71 F N 0.290 120.340 119.950 0.166 0.000 2.577 71 F HA 0.360 4.887 4.527 0.000 0.000 0.276 71 F C 0.284 176.140 175.800 0.093 0.000 1.032 71 F CA -0.524 57.537 58.000 0.102 0.000 1.297 71 F CB 0.199 39.237 39.000 0.062 0.000 1.061 71 F HN 0.184 nan 8.300 nan 0.000 0.680 72 R N 0.824 121.488 120.500 0.273 0.000 2.621 72 R HA 0.438 4.778 4.340 0.000 0.000 0.284 72 R C -2.775 173.610 176.300 0.143 0.000 0.998 72 R CA -1.814 54.393 56.100 0.179 0.000 0.895 72 R CB 1.687 32.083 30.300 0.161 0.000 1.195 72 R HN -0.169 nan 8.270 nan 0.000 0.450 73 P HA 0.296 nan 4.420 nan 0.000 0.276 73 P C -0.900 176.452 177.300 0.086 0.000 1.244 73 P CA -0.362 62.785 63.100 0.079 0.000 0.801 73 P CB 1.216 32.942 31.700 0.043 0.000 1.006 74 L N 0.353 121.630 121.223 0.090 0.000 2.388 74 L HA 0.692 5.032 4.340 0.000 0.000 0.264 74 L C 0.715 177.625 176.870 0.067 0.000 0.998 74 L CA -0.756 54.136 54.840 0.087 0.000 0.817 74 L CB 2.363 44.493 42.059 0.119 0.000 1.338 74 L HN 0.513 nan 8.230 nan 0.000 0.414 75 G N 0.290 109.121 108.800 0.051 0.000 2.597 75 G HA2 0.677 4.637 3.960 0.000 0.000 0.317 75 G HA3 0.677 4.637 3.960 0.000 0.000 0.317 75 G C -0.634 174.279 174.900 0.020 0.000 1.230 75 G CA -0.552 44.568 45.100 0.033 0.000 0.996 75 G HN 0.748 nan 8.290 nan 0.000 0.490 76 A N -1.312 121.510 122.820 0.002 0.000 2.565 76 A HA 0.495 4.815 4.320 0.000 0.000 0.237 76 A C 1.616 179.199 177.584 -0.002 0.000 1.053 76 A CA 1.539 53.566 52.037 -0.017 0.000 0.755 76 A CB -0.368 18.614 19.000 -0.030 0.000 0.980 76 A HN 2.611 nan 8.150 nan 0.000 0.506 77 G N 0.660 109.459 108.800 -0.002 0.000 2.234 77 G HA2 0.141 4.101 3.960 0.000 0.000 0.235 77 G HA3 0.141 4.101 3.960 0.000 0.000 0.235 77 G C 0.674 175.592 174.900 0.030 0.000 0.997 77 G CA 0.428 45.535 45.100 0.011 0.000 0.623 77 G HN 2.304 nan 8.290 nan 0.000 0.514 78 A N 0.978 123.823 122.820 0.041 0.000 2.524 78 A HA 0.605 4.925 4.320 0.000 0.000 0.250 78 A C 0.768 178.399 177.584 0.078 0.000 1.078 78 A CA 0.360 52.432 52.037 0.059 0.000 0.761 78 A CB 0.069 19.113 19.000 0.073 0.000 1.012 78 A HN 0.528 nan 8.150 nan 0.000 0.500 79 R N 1.476 122.016 120.500 0.068 0.000 2.265 79 R HA 0.466 4.806 4.340 0.000 0.000 0.314 79 R C -0.555 175.791 176.300 0.078 0.000 1.053 79 R CA -0.219 55.924 56.100 0.071 0.000 0.931 79 R CB 1.399 31.729 30.300 0.050 0.000 1.024 79 R HN 0.507 nan 8.270 nan 0.000 0.457 80 V N 2.165 122.134 119.914 0.091 0.000 2.914 80 V HA 0.444 4.564 4.120 0.000 0.000 0.314 80 V C -1.078 175.036 176.094 0.034 0.000 1.084 80 V CA -0.567 61.777 62.300 0.075 0.000 0.963 80 V CB 2.229 34.120 31.823 0.114 0.000 1.025 80 V HN 0.831 nan 8.190 nan 0.000 0.432 81 E N 2.900 123.107 120.200 0.012 0.000 2.314 81 E HA 0.776 5.126 4.350 0.000 0.000 0.272 81 E C -1.222 175.356 176.600 -0.037 0.000 0.884 81 E CA -0.764 55.629 56.400 -0.012 0.000 0.753 81 E CB 2.157 31.858 29.700 0.002 0.000 1.213 81 E HN 0.999 nan 8.360 nan 0.000 0.432 82 A N 4.087 126.866 122.820 -0.067 0.000 2.304 82 A HA 0.593 4.913 4.320 0.000 0.000 0.314 82 A C -0.792 176.754 177.584 -0.064 0.000 1.187 82 A CA -0.643 51.336 52.037 -0.097 0.000 0.810 82 A CB 0.665 19.559 19.000 -0.176 0.000 1.183 82 A HN 0.598 nan 8.150 nan 0.000 0.487 83 R N 1.887 122.365 120.500 -0.037 0.000 2.288 83 R HA 0.587 4.927 4.340 0.000 0.000 0.326 83 R C -0.333 175.978 176.300 0.018 0.000 0.959 83 R CA -0.214 55.886 56.100 0.000 0.000 0.834 83 R CB 1.969 32.278 30.300 0.015 0.000 1.157 83 R HN 0.750 nan 8.270 nan 0.000 0.470 84 A N 2.991 125.831 122.820 0.034 0.000 2.292 84 A HA 0.630 4.950 4.320 0.000 0.000 0.319 84 A C -0.104 177.572 177.584 0.154 0.000 1.206 84 A CA -0.655 51.437 52.037 0.091 0.000 0.835 84 A CB 0.938 19.971 19.000 0.055 0.000 1.164 84 A HN 0.542 nan 8.150 nan 0.000 0.505 85 V N 0.251 120.286 119.914 0.203 0.000 2.789 85 V HA 0.624 4.744 4.120 0.000 0.000 0.311 85 V C -0.387 175.829 176.094 0.202 0.000 1.073 85 V CA -0.843 61.566 62.300 0.181 0.000 0.921 85 V CB 1.586 33.468 31.823 0.098 0.000 1.009 85 V HN 0.934 nan 8.190 nan 0.000 0.426 86 E N 1.917 122.186 120.200 0.115 0.000 2.290 86 E HA 0.410 4.760 4.350 0.000 0.000 0.277 86 E C 0.060 176.557 176.600 -0.172 0.000 1.035 86 E CA -0.246 56.032 56.400 -0.203 0.000 0.873 86 E CB 1.883 31.497 29.700 -0.143 0.000 1.029 86 E HN 0.675 nan 8.360 nan 0.000 0.419 87 V N 3.962 123.730 119.914 -0.244 0.000 2.795 87 V HA 0.062 4.182 4.120 0.000 0.000 0.243 87 V C 0.264 176.278 176.094 -0.133 0.000 1.069 87 V CA 0.678 62.900 62.300 -0.130 0.000 1.089 87 V CB -0.024 31.747 31.823 -0.087 0.000 0.756 87 V HN 0.689 nan 8.190 nan 0.000 0.471 88 N N -0.422 118.159 118.700 -0.199 0.000 2.371 88 N HA 0.465 5.205 4.740 0.000 0.000 0.280 88 N C -1.777 173.636 175.510 -0.161 0.000 1.084 88 N CA -0.458 52.510 53.050 -0.136 0.000 0.892 88 N CB 2.002 40.437 38.487 -0.087 0.000 1.653 88 N HN 0.027 nan 8.380 nan 0.000 0.480 89 L N 2.246 123.409 121.223 -0.099 0.000 2.404 89 L HA 0.717 5.057 4.340 0.000 0.000 0.272 89 L C -1.176 175.669 176.870 -0.042 0.000 0.980 89 L CA -0.008 54.789 54.840 -0.071 0.000 0.836 89 L CB 1.479 43.506 42.059 -0.053 0.000 1.238 89 L HN 0.597 nan 8.230 nan 0.000 0.408 90 S N 3.279 118.959 115.700 -0.034 0.000 2.726 90 S HA 0.592 5.062 4.470 0.000 0.000 0.308 90 S C 0.807 175.384 174.600 -0.038 0.000 1.115 90 S CA -0.860 57.323 58.200 -0.028 0.000 0.965 90 S CB 1.736 64.924 63.200 -0.019 0.000 1.145 90 S HN 0.650 nan 8.310 nan 0.000 0.532 91 R N 1.108 121.585 120.500 -0.039 0.000 2.115 91 R HA 0.070 4.410 4.340 0.000 0.000 0.230 91 R C 0.714 176.955 176.300 -0.099 0.000 1.111 91 R CA 1.082 57.149 56.100 -0.054 0.000 0.976 91 R CB -0.423 29.854 30.300 -0.038 0.000 0.870 91 R HN 0.346 nan 8.270 nan 0.000 0.445 92 R N 0.737 121.175 120.500 -0.103 0.000 2.335 92 R HA 0.177 4.517 4.340 0.000 0.000 0.210 92 R C 0.565 176.732 176.300 -0.221 0.000 0.892 92 R CA 0.781 56.757 56.100 -0.207 0.000 1.048 92 R CB 0.536 30.775 30.300 -0.102 0.000 1.067 92 R HN 0.485 nan 8.270 nan 0.000 0.524 93 T N -2.733 111.773 114.554 -0.079 0.000 2.841 93 T HA 0.862 5.212 4.350 0.000 0.000 0.296 93 T C -1.073 173.639 174.700 0.020 0.000 1.166 93 T CA -0.777 61.321 62.100 -0.004 0.000 1.007 93 T CB 2.606 71.514 68.868 0.066 0.000 1.253 93 T HN 0.064 nan 8.240 nan 0.000 0.511 94 A N 0.601 123.471 122.820 0.084 0.000 2.589 94 A HA 0.807 5.127 4.320 0.000 0.000 0.296 94 A C -0.645 177.002 177.584 0.105 0.000 1.062 94 A CA -0.870 51.200 52.037 0.055 0.000 0.686 94 A CB 1.648 20.739 19.000 0.153 0.000 1.282 94 A HN 0.977 nan 8.150 nan 0.000 0.404 95 T N 1.174 115.649 114.554 -0.131 0.000 2.876 95 T HA 0.705 5.055 4.350 0.000 0.000 0.289 95 T C -1.535 172.971 174.700 -0.323 0.000 1.014 95 T CA -0.058 62.022 62.100 -0.032 0.000 0.986 95 T CB 0.819 69.671 68.868 -0.027 0.000 1.021 95 T HN 0.428 nan 8.240 nan 0.000 0.458 96 Y N 0.734 121.145 120.300 0.185 0.000 2.545 96 Y HA 0.657 5.207 4.550 0.000 0.000 0.348 96 Y C 0.220 176.206 175.900 0.143 0.000 1.002 96 Y CA -1.318 56.896 58.100 0.190 0.000 1.039 96 Y CB 1.781 40.441 38.460 0.334 0.000 1.271 96 Y HN 0.484 nan 8.280 nan 0.000 0.467 97 R N 1.419 122.062 120.500 0.239 0.000 2.445 97 R HA 0.837 5.177 4.340 0.000 0.000 0.308 97 R C -2.176 174.235 176.300 0.185 0.000 0.961 97 R CA -0.601 55.603 56.100 0.174 0.000 0.862 97 R CB 1.181 31.539 30.300 0.097 0.000 1.144 97 R HN 0.568 nan 8.270 nan 0.000 0.447 98 V N 4.116 124.136 119.914 0.175 0.000 2.443 98 V HA 0.283 4.403 4.120 0.000 0.000 0.293 98 V C -0.597 175.516 176.094 0.031 0.000 1.021 98 V CA -0.772 61.559 62.300 0.051 0.000 0.848 98 V CB 1.604 33.328 31.823 -0.165 0.000 0.998 98 V HN 0.847 nan 8.190 nan 0.000 0.424 99 E N 3.148 123.361 120.200 0.021 0.000 2.174 99 E HA 0.497 4.847 4.350 0.000 0.000 0.282 99 E C -1.056 175.539 176.600 -0.008 0.000 0.992 99 E CA -0.533 55.884 56.400 0.028 0.000 0.803 99 E CB 2.351 32.080 29.700 0.048 0.000 1.090 99 E HN 0.458 nan 8.360 nan 0.000 0.396 100 V N 4.465 124.373 119.914 -0.011 0.000 2.333 100 V HA 0.239 4.359 4.120 0.000 0.000 0.274 100 V C -0.148 175.962 176.094 0.027 0.000 1.028 100 V CA -0.584 61.702 62.300 -0.023 0.000 0.851 100 V CB 1.170 32.962 31.823 -0.052 0.000 1.000 100 V HN 0.384 nan 8.190 nan 0.000 0.456 101 V N 3.694 123.624 119.914 0.027 0.000 2.680 101 V HA 0.712 4.832 4.120 0.000 0.000 0.309 101 V C -0.131 175.991 176.094 0.047 0.000 1.052 101 V CA -0.391 61.936 62.300 0.045 0.000 0.908 101 V CB 2.214 34.059 31.823 0.037 0.000 1.001 101 V HN 0.805 nan 8.190 nan 0.000 0.431 102 S N 2.426 118.160 115.700 0.057 0.000 2.677 102 S HA 0.453 4.923 4.470 0.000 0.000 0.283 102 S C -0.213 174.417 174.600 0.050 0.000 1.159 102 S CA -0.450 57.785 58.200 0.057 0.000 1.001 102 S CB 0.772 64.016 63.200 0.073 0.000 1.032 102 S HN 0.892 nan 8.310 nan 0.000 0.487 103 E N 2.907 123.131 120.200 0.041 0.000 2.360 103 E HA -0.243 4.107 4.350 0.000 0.000 0.238 103 E C 0.892 177.512 176.600 0.032 0.000 1.186 103 E CA 0.746 57.166 56.400 0.034 0.000 0.719 103 E CB -1.718 28.003 29.700 0.035 0.000 1.236 103 E HN 1.495 nan 8.360 nan 0.000 0.386 104 G N -0.602 108.217 108.800 0.031 0.000 2.184 104 G HA2 -0.352 3.608 3.960 0.000 0.000 0.264 104 G HA3 -0.352 3.608 3.960 0.000 0.000 0.264 104 G C 0.172 175.093 174.900 0.035 0.000 0.975 104 G CA 0.844 45.961 45.100 0.028 0.000 0.642 104 G HN 0.146 nan 8.290 nan 0.000 0.536 105 K N -0.176 120.252 120.400 0.047 0.000 2.138 105 K HA 0.603 4.923 4.320 0.000 0.000 0.263 105 K C -0.213 176.437 176.600 0.083 0.000 0.965 105 K CA -1.235 55.087 56.287 0.059 0.000 0.868 105 K CB 2.110 34.648 32.500 0.064 0.000 1.083 105 K HN 0.209 nan 8.250 nan 0.000 0.443 106 L N 3.954 125.239 121.223 0.104 0.000 2.342 106 L HA 0.057 4.397 4.340 0.000 0.000 0.285 106 L C 0.732 177.757 176.870 0.258 0.000 1.095 106 L CA 0.338 55.277 54.840 0.165 0.000 0.843 106 L CB 0.499 42.665 42.059 0.178 0.000 1.201 106 L HN 0.475 nan 8.230 nan 0.000 0.445 107 V N 4.732 124.758 119.914 0.187 0.000 2.535 107 V HA 0.321 4.441 4.120 0.000 0.000 0.246 107 V C 0.953 177.096 176.094 0.081 0.000 1.045 107 V CA 1.147 63.549 62.300 0.169 0.000 1.058 107 V CB -0.526 31.366 31.823 0.115 0.000 0.689 107 V HN 0.901 nan 8.190 nan 0.000 0.461 108 A N -0.600 122.192 122.820 -0.048 0.000 2.612 108 A HA 0.738 5.058 4.320 0.000 0.000 0.293 108 A C -1.988 175.430 177.584 -0.277 0.000 1.075 108 A CA -0.410 51.372 52.037 -0.425 0.000 0.680 108 A CB 1.747 20.526 19.000 -0.367 0.000 1.279 108 A HN 0.108 nan 8.150 nan 0.000 0.411 109 L N 0.931 121.904 121.223 -0.417 0.000 2.362 109 L HA 0.886 5.226 4.340 0.000 0.000 0.275 109 L C -1.518 175.301 176.870 -0.085 0.000 0.998 109 L CA -0.484 54.302 54.840 -0.090 0.000 0.820 109 L CB 1.422 43.543 42.059 0.104 0.000 1.270 109 L HN 0.757 nan 8.230 nan 0.000 0.415 110 F N 3.391 123.229 119.950 -0.186 0.000 2.520 110 F HA 0.806 5.333 4.527 0.000 0.000 0.322 110 F C -0.780 174.915 175.800 -0.174 0.000 1.103 110 F CA -0.172 57.695 58.000 -0.221 0.000 0.926 110 F CB 2.168 40.996 39.000 -0.286 0.000 1.154 110 F HN 0.516 nan 8.300 nan 0.000 0.453 111 T N 3.995 118.272 114.554 -0.463 0.000 2.848 111 T HA 0.742 5.092 4.350 0.000 0.000 0.285 111 T C -0.447 173.836 174.700 -0.694 0.000 0.995 111 T CA -0.772 61.145 62.100 -0.306 0.000 0.970 111 T CB 1.421 70.168 68.868 -0.202 0.000 0.976 111 T HN 0.949 nan 8.240 nan 0.000 0.441 112 G N 1.189 109.741 108.800 -0.413 0.000 2.620 112 G HA2 0.639 4.599 3.960 0.000 0.000 0.301 112 G HA3 0.639 4.599 3.960 0.000 0.000 0.301 112 G C -1.099 173.773 174.900 -0.046 0.000 1.347 112 G CA -0.576 44.137 45.100 -0.645 0.000 0.971 112 G HN 0.625 nan 8.290 nan 0.000 0.488 113 T N 0.469 115.081 114.554 0.096 0.000 2.841 113 T HA 0.665 5.015 4.350 0.000 0.000 0.283 113 T C 0.123 175.073 174.700 0.417 0.000 1.000 113 T CA -0.438 61.831 62.100 0.281 0.000 0.977 113 T CB 1.609 70.557 68.868 0.134 0.000 0.979 113 T HN 1.105 nan 8.240 nan 0.000 0.446 114 V N 0.748 120.908 119.914 0.411 0.000 3.019 114 V HA 0.851 4.971 4.120 0.000 0.000 0.317 114 V C -1.018 175.231 176.094 0.257 0.000 1.094 114 V CA -1.309 61.186 62.300 0.325 0.000 1.000 114 V CB 1.800 33.749 31.823 0.209 0.000 1.060 114 V HN 0.787 nan 8.190 nan 0.000 0.443 115 F N 2.425 122.435 119.950 0.101 0.000 2.411 115 F HA 0.674 5.201 4.527 0.000 0.000 0.352 115 F C 0.533 176.362 175.800 0.049 0.000 1.123 115 F CA -0.754 57.286 58.000 0.067 0.000 1.044 115 F CB 1.260 40.292 39.000 0.053 0.000 1.135 115 F HN 0.559 nan 8.300 nan 0.000 0.461 116 R N 7.453 127.561 120.500 -0.653 0.000 2.216 116 R HA 0.376 4.716 4.340 0.000 0.000 0.332 116 R C -0.426 175.497 176.300 -0.628 0.000 1.056 116 R CA -0.518 55.307 56.100 -0.458 0.000 0.901 116 R CB 0.674 30.797 30.300 -0.296 0.000 1.039 116 R HN 0.697 nan 8.270 nan 0.000 0.456 117 L N 0.000 121.083 121.223 -0.233 0.000 2.949 117 L HA 0.000 4.340 4.340 0.000 0.000 0.249 117 L CA 0.000 54.812 54.840 -0.047 0.000 0.813 117 L CB 0.000 42.103 42.059 0.074 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502