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 1o83_1_D DATA FIRST_RESID 1 DATA SEQUENCE MAKEFGIPAA VAGTVLNVVE AGGWVTTIVS ILTAVGSGGL SLLAAAGRES DATA SEQUENCE IKAYLKKEIK KKGKRAVIAW 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 0.000 1 M C 0.000 176.243 176.300 -0.095 0.000 0.000 1 M CA 0.000 55.166 55.300 -0.224 0.000 0.000 1 M CB 0.000 32.539 32.600 -0.102 0.000 0.000 2 A N 0.896 123.693 122.820 -0.039 0.000 1.874 2 A HA -0.054 4.265 4.320 -0.003 0.000 0.214 2 A C 1.871 179.421 177.584 -0.056 0.000 1.189 2 A CA 1.992 54.011 52.037 -0.029 0.000 0.615 2 A CB -0.408 18.590 19.000 -0.003 0.000 0.830 2 A HN 0.419 nan 8.150 nan 0.000 0.443 3 K N -0.622 119.744 120.400 -0.056 0.000 2.057 3 K HA -0.129 4.189 4.320 -0.003 0.000 0.206 3 K C 1.321 177.822 176.600 -0.165 0.000 1.050 3 K CA 1.533 57.779 56.287 -0.069 0.000 0.935 3 K CB -0.018 32.478 32.500 -0.006 0.000 0.715 3 K HN 0.359 nan 8.250 nan 0.000 0.439 4 E N -1.006 119.010 120.200 -0.306 0.000 2.452 4 E HA 0.010 4.359 4.350 -0.003 0.000 0.197 4 E C 0.700 176.734 176.600 -0.943 0.000 1.022 4 E CA 0.450 56.494 56.400 -0.593 0.000 0.890 4 E CB 0.409 29.684 29.700 -0.708 0.000 0.918 4 E HN 0.316 nan 8.360 nan 0.000 0.496 5 F N -0.645 119.129 119.950 -0.293 0.000 2.856 5 F HA 0.297 4.822 4.527 -0.004 0.000 0.338 5 F C 1.347 177.059 175.800 -0.146 0.000 1.100 5 F CA 0.170 58.037 58.000 -0.222 0.000 1.150 5 F CB 1.044 39.870 39.000 -0.291 0.000 1.101 5 F HN 0.019 nan 8.300 nan 0.000 0.548 6 G N 1.721 110.510 108.800 -0.018 0.000 2.179 6 G HA2 -0.277 3.682 3.960 -0.003 0.000 0.257 6 G HA3 -0.277 3.682 3.960 -0.003 0.000 0.257 6 G C 0.066 174.967 174.900 0.001 0.000 1.010 6 G CA -0.049 45.042 45.100 -0.015 0.000 0.736 6 G HN 0.172 nan 8.290 nan 0.000 0.513 7 I N 1.352 121.925 120.570 0.004 0.000 2.352 7 I HA 0.254 4.423 4.170 -0.003 0.000 0.290 7 I C -1.636 174.475 176.117 -0.010 0.000 1.036 7 I CA -2.903 58.393 61.300 -0.008 0.000 1.336 7 I CB 0.382 38.364 38.000 -0.029 0.000 1.407 7 I HN -0.104 nan 8.210 nan 0.000 0.497 8 P HA 0.103 nan 4.420 nan 0.000 0.269 8 P C 0.649 177.947 177.300 -0.002 0.000 1.209 8 P CA -0.182 62.915 63.100 -0.004 0.000 0.776 8 P CB 0.782 32.480 31.700 -0.003 0.000 0.876 9 A N 3.160 125.981 122.820 0.002 0.000 1.917 9 A HA -0.221 4.097 4.320 -0.003 0.000 0.219 9 A C 2.155 179.741 177.584 0.003 0.000 1.182 9 A CA 2.406 54.446 52.037 0.007 0.000 0.633 9 A CB -1.666 17.340 19.000 0.010 0.000 0.819 9 A HN 0.571 nan 8.150 nan 0.000 0.448 10 A N -0.897 121.924 122.820 0.000 0.000 1.972 10 A HA 0.059 4.377 4.320 -0.003 0.000 0.219 10 A C 2.196 179.777 177.584 -0.004 0.000 1.169 10 A CA 1.773 53.809 52.037 -0.002 0.000 0.635 10 A CB -0.657 18.341 19.000 -0.002 0.000 0.810 10 A HN 0.404 nan 8.150 nan 0.000 0.446 11 V N -0.531 119.380 119.914 -0.005 0.000 2.407 11 V HA -0.105 4.014 4.120 -0.003 0.000 0.245 11 V C 3.006 179.094 176.094 -0.010 0.000 1.041 11 V CA 1.524 63.819 62.300 -0.008 0.000 1.040 11 V CB -1.096 30.721 31.823 -0.009 0.000 0.671 11 V HN 0.576 nan 8.190 nan 0.000 0.455 12 A N 0.882 123.697 122.820 -0.008 0.000 1.883 12 A HA -0.123 4.195 4.320 -0.003 0.000 0.217 12 A C 2.401 179.985 177.584 -0.000 0.000 1.186 12 A CA 2.086 54.119 52.037 -0.007 0.000 0.624 12 A CB -1.272 17.728 19.000 0.001 0.000 0.822 12 A HN 0.521 nan 8.150 nan 0.000 0.444 13 G N -1.429 107.372 108.800 0.002 0.000 2.422 13 G HA2 -0.122 3.837 3.960 -0.003 0.000 0.218 13 G HA3 -0.122 3.837 3.960 -0.003 0.000 0.218 13 G C 1.547 176.444 174.900 -0.006 0.000 1.146 13 G CA 1.605 46.706 45.100 0.002 0.000 0.769 13 G HN 0.433 nan 8.290 nan 0.000 0.547 14 T N 0.762 115.311 114.554 -0.009 0.000 2.746 14 T HA -0.105 4.243 4.350 -0.003 0.000 0.267 14 T C 2.564 177.254 174.700 -0.016 0.000 1.039 14 T CA 1.218 63.309 62.100 -0.014 0.000 1.142 14 T CB -0.233 68.627 68.868 -0.014 0.000 0.866 14 T HN 0.062 nan 8.240 nan 0.000 0.444 15 V N 1.687 121.593 119.914 -0.014 0.000 2.295 15 V HA -0.119 4.000 4.120 -0.003 0.000 0.246 15 V C 2.496 178.582 176.094 -0.012 0.000 1.049 15 V CA 1.480 63.772 62.300 -0.014 0.000 1.024 15 V CB -0.669 31.145 31.823 -0.017 0.000 0.648 15 V HN 0.460 nan 8.190 nan 0.000 0.447 16 L N 0.139 121.357 121.223 -0.009 0.000 2.083 16 L HA -0.165 4.173 4.340 -0.003 0.000 0.209 16 L C 2.404 179.267 176.870 -0.012 0.000 1.083 16 L CA 1.393 56.228 54.840 -0.007 0.000 0.752 16 L CB -0.834 41.225 42.059 0.001 0.000 0.899 16 L HN 0.395 nan 8.230 nan 0.000 0.433 17 N N -0.109 118.582 118.700 -0.015 0.000 2.166 17 N HA -0.126 4.612 4.740 -0.003 0.000 0.186 17 N C 1.904 177.396 175.510 -0.030 0.000 1.019 17 N CA 0.986 54.023 53.050 -0.022 0.000 0.856 17 N CB -0.407 38.066 38.487 -0.023 0.000 0.993 17 N HN 0.098 nan 8.380 nan 0.000 0.426 18 V N 0.571 120.466 119.914 -0.033 0.000 2.295 18 V HA -0.165 3.953 4.120 -0.003 0.000 0.246 18 V C 2.394 178.471 176.094 -0.029 0.000 1.049 18 V CA 1.100 63.374 62.300 -0.044 0.000 1.024 18 V CB -0.516 31.283 31.823 -0.039 0.000 0.648 18 V HN 0.058 nan 8.190 nan 0.000 0.447 19 V N 0.096 120.002 119.914 -0.013 0.000 2.287 19 V HA -0.302 3.817 4.120 -0.003 0.000 0.248 19 V C 2.378 178.469 176.094 -0.005 0.000 1.053 19 V CA 2.289 64.588 62.300 -0.001 0.000 1.027 19 V CB -0.696 31.126 31.823 -0.001 0.000 0.646 19 V HN 0.638 nan 8.190 nan 0.000 0.447 20 E N 0.073 120.266 120.200 -0.012 0.000 2.274 20 E HA -0.040 4.309 4.350 -0.003 0.000 0.194 20 E C 1.925 178.515 176.600 -0.016 0.000 0.996 20 E CA 0.945 57.338 56.400 -0.012 0.000 0.840 20 E CB -0.186 29.506 29.700 -0.013 0.000 0.772 20 E HN 0.599 nan 8.360 nan 0.000 0.491 21 A N 0.499 123.303 122.820 -0.027 0.000 2.307 21 A HA 0.312 4.630 4.320 -0.003 0.000 0.218 21 A C 1.545 179.107 177.584 -0.038 0.000 1.228 21 A CA 0.551 52.565 52.037 -0.038 0.000 0.857 21 A CB -0.236 18.728 19.000 -0.060 0.000 0.897 21 A HN 0.263 nan 8.150 nan 0.000 0.495 22 G N -0.856 107.934 108.800 -0.017 0.000 2.198 22 G HA2 -0.055 3.903 3.960 -0.003 0.000 0.260 22 G HA3 -0.055 3.903 3.960 -0.003 0.000 0.260 22 G C 0.716 175.613 174.900 -0.005 0.000 1.025 22 G CA 0.409 45.513 45.100 0.007 0.000 0.769 22 G HN 1.327 nan 8.290 nan 0.000 0.507 23 G N -1.435 107.334 108.800 -0.052 0.000 2.667 23 G HA2 0.365 4.323 3.960 -0.003 0.000 0.250 23 G HA3 0.365 4.323 3.960 -0.003 0.000 0.250 23 G C 0.441 175.374 174.900 0.054 0.000 1.212 23 G CA -0.355 44.665 45.100 -0.133 0.000 0.874 23 G HN 0.320 nan 8.290 nan 0.000 0.561 24 W N 0.197 121.499 121.300 0.003 0.000 2.218 24 W HA 0.267 4.925 4.660 -0.003 0.000 0.326 24 W C 1.326 177.848 176.519 0.005 0.000 1.276 24 W CA -1.188 56.159 57.345 0.004 0.000 1.210 24 W CB 0.373 29.835 29.460 0.003 0.000 1.143 24 W HN 0.184 nan 8.180 nan 0.000 0.563 25 V N 2.132 122.191 119.914 0.242 0.000 2.392 25 V HA -0.335 3.783 4.120 -0.003 0.000 0.249 25 V C 2.407 178.582 176.094 0.134 0.000 1.059 25 V CA 2.672 65.055 62.300 0.139 0.000 1.051 25 V CB -1.144 30.730 31.823 0.085 0.000 0.658 25 V HN 0.843 nan 8.190 nan 0.000 0.455 26 T N -1.048 113.603 114.554 0.162 0.000 2.759 26 T HA -0.218 4.131 4.350 -0.003 0.000 0.269 26 T C 1.849 176.640 174.700 0.153 0.000 1.042 26 T CA 2.436 64.615 62.100 0.132 0.000 1.140 26 T CB -0.281 68.653 68.868 0.109 0.000 0.864 26 T HN 0.616 nan 8.240 nan 0.000 0.455 27 T N 1.651 116.332 114.554 0.212 0.000 2.737 27 T HA 0.086 4.434 4.350 -0.003 0.000 0.265 27 T C 1.868 176.612 174.700 0.073 0.000 1.038 27 T CA 1.387 63.565 62.100 0.130 0.000 1.144 27 T CB -0.306 68.614 68.868 0.087 0.000 0.866 27 T HN 0.404 nan 8.240 nan 0.000 0.434 28 I N 0.947 121.562 120.570 0.075 0.000 2.226 28 I HA -0.147 4.021 4.170 -0.003 0.000 0.245 28 I C 2.454 178.593 176.117 0.037 0.000 1.100 28 I CA 0.858 62.184 61.300 0.044 0.000 1.374 28 I CB -0.482 37.546 38.000 0.047 0.000 1.057 28 I HN 0.072 nan 8.210 nan 0.000 0.413 29 V N 0.892 120.835 119.914 0.049 0.000 2.343 29 V HA -0.276 3.842 4.120 -0.003 0.000 0.247 29 V C 2.655 178.767 176.094 0.030 0.000 1.051 29 V CA 2.256 64.578 62.300 0.036 0.000 1.036 29 V CB -0.843 31.003 31.823 0.038 0.000 0.654 29 V HN 0.626 nan 8.190 nan 0.000 0.451 30 S N -0.038 115.685 115.700 0.039 0.000 2.383 30 S HA -0.103 4.366 4.470 -0.003 0.000 0.227 30 S C 1.937 176.549 174.600 0.021 0.000 1.026 30 S CA 1.477 59.696 58.200 0.032 0.000 0.981 30 S CB -0.562 62.663 63.200 0.043 0.000 0.818 30 S HN 0.544 nan 8.310 nan 0.000 0.472 31 I N 1.322 121.903 120.570 0.018 0.000 2.233 31 I HA -0.084 4.084 4.170 -0.003 0.000 0.243 31 I C 2.439 178.557 176.117 0.002 0.000 1.093 31 I CA 1.066 62.370 61.300 0.007 0.000 1.380 31 I CB -0.380 37.621 38.000 0.002 0.000 1.067 31 I HN 0.255 nan 8.210 nan 0.000 0.413 32 L N 0.017 121.240 121.223 -0.001 0.000 2.093 32 L HA -0.176 4.162 4.340 -0.003 0.000 0.208 32 L C 2.601 179.470 176.870 -0.003 0.000 1.085 32 L CA 1.349 56.182 54.840 -0.010 0.000 0.755 32 L CB -0.861 41.186 42.059 -0.021 0.000 0.904 32 L HN 0.253 nan 8.230 nan 0.000 0.435 33 T N -0.012 114.545 114.554 0.005 0.000 2.788 33 T HA -0.173 4.175 4.350 -0.003 0.000 0.268 33 T C 1.944 176.649 174.700 0.007 0.000 1.044 33 T CA 1.317 63.422 62.100 0.008 0.000 1.139 33 T CB -0.181 68.694 68.868 0.012 0.000 0.867 33 T HN 0.456 nan 8.240 nan 0.000 0.454 34 A N 0.699 123.523 122.820 0.007 0.000 2.067 34 A HA 0.016 4.334 4.320 -0.003 0.000 0.219 34 A C 2.445 180.031 177.584 0.004 0.000 1.158 34 A CA 0.864 52.905 52.037 0.006 0.000 0.661 34 A CB -0.660 18.343 19.000 0.005 0.000 0.801 34 A HN 0.391 nan 8.150 nan 0.000 0.452 35 V N -1.224 118.692 119.914 0.002 0.000 2.667 35 V HA 0.257 4.375 4.120 -0.003 0.000 0.252 35 V C 1.672 177.769 176.094 0.005 0.000 1.065 35 V CA 1.233 63.534 62.300 0.001 0.000 1.083 35 V CB -1.308 30.514 31.823 -0.002 0.000 0.692 35 V HN 1.110 nan 8.190 nan 0.000 0.468 36 G N 0.164 108.969 108.800 0.007 0.000 2.445 36 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.212 36 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.212 36 G C 0.968 175.877 174.900 0.016 0.000 1.217 36 G CA 0.627 45.733 45.100 0.010 0.000 1.002 36 G HN 0.747 nan 8.290 nan 0.000 0.574 37 S N 0.182 115.892 115.700 0.017 0.000 2.372 37 S HA -0.010 4.459 4.470 -0.003 0.000 0.227 37 S C 2.598 177.225 174.600 0.044 0.000 1.044 37 S CA 2.814 61.029 58.200 0.025 0.000 1.050 37 S CB -1.075 62.136 63.200 0.019 0.000 0.901 37 S HN 2.300 nan 8.310 nan 0.000 0.447 38 G N 0.678 109.506 108.800 0.047 0.000 2.408 38 G HA2 0.130 4.088 3.960 -0.003 0.000 0.217 38 G HA3 0.130 4.088 3.960 -0.003 0.000 0.217 38 G C 1.459 176.409 174.900 0.083 0.000 1.150 38 G CA 0.672 45.825 45.100 0.089 0.000 0.776 38 G HN 0.712 nan 8.290 nan 0.000 0.542 39 G N 0.898 109.714 108.800 0.027 0.000 2.402 39 G HA2 -0.104 3.855 3.960 -0.003 0.000 0.216 39 G HA3 -0.104 3.855 3.960 -0.003 0.000 0.216 39 G C 1.784 176.680 174.900 -0.006 0.000 1.162 39 G CA 0.602 45.696 45.100 -0.011 0.000 0.777 39 G HN 0.412 nan 8.290 nan 0.000 0.539 40 L N 0.865 122.099 121.223 0.019 0.000 2.083 40 L HA -0.092 4.246 4.340 -0.003 0.000 0.209 40 L C 3.170 180.065 176.870 0.041 0.000 1.083 40 L CA 1.169 56.023 54.840 0.024 0.000 0.752 40 L CB -0.430 41.645 42.059 0.026 0.000 0.899 40 L HN 0.173 nan 8.230 nan 0.000 0.433 41 S N 0.165 115.917 115.700 0.086 0.000 2.368 41 S HA -0.180 4.289 4.470 -0.003 0.000 0.225 41 S C 1.855 176.536 174.600 0.135 0.000 1.030 41 S CA 1.270 59.569 58.200 0.165 0.000 0.999 41 S CB -0.320 63.047 63.200 0.279 0.000 0.844 41 S HN 0.247 nan 8.310 nan 0.000 0.459 42 L N 1.772 122.947 121.223 -0.079 0.000 2.093 42 L HA 0.067 4.405 4.340 -0.003 0.000 0.208 42 L C 1.908 178.708 176.870 -0.117 0.000 1.085 42 L CA 1.463 56.028 54.840 -0.458 0.000 0.755 42 L CB -0.593 41.053 42.059 -0.689 0.000 0.904 42 L HN 0.272 nan 8.230 nan 0.000 0.435 43 L N -0.731 120.465 121.223 -0.045 0.000 2.083 43 L HA -0.193 4.146 4.340 -0.003 0.000 0.209 43 L C 2.620 179.496 176.870 0.009 0.000 1.083 43 L CA 1.169 56.011 54.840 0.004 0.000 0.752 43 L CB -0.881 41.182 42.059 0.007 0.000 0.899 43 L HN 0.376 nan 8.230 nan 0.000 0.433 44 A N -0.080 122.751 122.820 0.017 0.000 1.930 44 A HA -0.090 4.228 4.320 -0.003 0.000 0.217 44 A C 2.504 180.090 177.584 0.003 0.000 1.175 44 A CA 1.391 53.440 52.037 0.019 0.000 0.627 44 A CB -0.591 18.436 19.000 0.044 0.000 0.815 44 A HN 0.381 nan 8.150 nan 0.000 0.443 45 A N -0.119 122.720 122.820 0.031 0.000 2.070 45 A HA 0.171 4.489 4.320 -0.003 0.000 0.220 45 A C 2.357 179.735 177.584 -0.343 0.000 1.159 45 A CA 1.784 53.822 52.037 0.003 0.000 0.656 45 A CB -0.769 18.368 19.000 0.230 0.000 0.800 45 A HN 0.992 nan 8.150 nan 0.000 0.453 46 A N -1.191 121.423 122.820 -0.343 0.000 1.933 46 A HA 0.316 4.634 4.320 -0.003 0.000 0.218 46 A C 2.241 179.633 177.584 -0.321 0.000 1.175 46 A CA 1.847 53.574 52.037 -0.517 0.000 0.628 46 A CB -1.202 17.738 19.000 -0.100 0.000 0.814 46 A HN 1.985 nan 8.150 nan 0.000 0.444 47 G N -0.870 107.828 108.800 -0.169 0.000 2.565 47 G HA2 -0.381 3.577 3.960 -0.003 0.000 0.295 47 G HA3 -0.381 3.577 3.960 -0.003 0.000 0.295 47 G C 0.857 175.715 174.900 -0.070 0.000 1.165 47 G CA 0.593 45.630 45.100 -0.105 0.000 0.977 47 G HN 0.551 nan 8.290 nan 0.000 0.546 48 R N 1.700 122.164 120.500 -0.061 0.000 2.313 48 R HA 0.189 4.527 4.340 -0.003 0.000 0.199 48 R C 0.699 176.984 176.300 -0.025 0.000 0.958 48 R CA 0.646 56.725 56.100 -0.034 0.000 1.047 48 R CB 0.067 30.352 30.300 -0.025 0.000 0.955 48 R HN 0.601 nan 8.270 nan 0.000 0.481 49 E N 0.722 120.899 120.200 -0.037 0.000 2.214 49 E HA 0.129 4.478 4.350 -0.003 0.000 0.274 49 E C -0.304 176.305 176.600 0.015 0.000 0.977 49 E CA -0.463 55.937 56.400 -0.001 0.000 0.827 49 E CB 1.641 31.351 29.700 0.016 0.000 1.130 49 E HN 0.045 nan 8.360 nan 0.000 0.394 50 S N 1.455 117.180 115.700 0.042 0.000 2.589 50 S HA 0.008 4.476 4.470 -0.003 0.000 0.265 50 S C 1.109 175.770 174.600 0.102 0.000 1.342 50 S CA -0.551 57.681 58.200 0.054 0.000 1.005 50 S CB 0.707 63.939 63.200 0.052 0.000 0.909 50 S HN 0.616 nan 8.310 nan 0.000 0.555 51 I N 1.225 121.859 120.570 0.106 0.000 2.335 51 I HA -0.132 4.036 4.170 -0.003 0.000 0.251 51 I C 2.318 178.519 176.117 0.140 0.000 1.129 51 I CA 1.737 63.133 61.300 0.160 0.000 1.402 51 I CB -0.601 37.461 38.000 0.103 0.000 1.069 51 I HN 0.948 nan 8.210 nan 0.000 0.424 52 K N 0.453 120.911 120.400 0.098 0.000 2.025 52 K HA -0.120 4.198 4.320 -0.003 0.000 0.207 52 K C 2.132 178.779 176.600 0.079 0.000 1.049 52 K CA 1.376 57.708 56.287 0.075 0.000 0.933 52 K CB -0.312 32.231 32.500 0.071 0.000 0.714 52 K HN 0.383 nan 8.250 nan 0.000 0.438 53 A N 0.401 123.278 122.820 0.095 0.000 1.933 53 A HA -0.189 4.129 4.320 -0.003 0.000 0.218 53 A C 2.078 179.746 177.584 0.141 0.000 1.175 53 A CA 1.360 53.452 52.037 0.093 0.000 0.628 53 A CB -0.877 18.171 19.000 0.079 0.000 0.814 53 A HN 0.598 nan 8.150 nan 0.000 0.444 54 Y N 0.592 120.902 120.300 0.017 0.000 2.145 54 Y HA -0.111 4.436 4.550 -0.004 0.000 0.286 54 Y C 1.883 177.796 175.900 0.022 0.000 1.145 54 Y CA 1.542 59.654 58.100 0.020 0.000 1.148 54 Y CB -0.556 37.925 38.460 0.034 0.000 0.981 54 Y HN 0.215 nan 8.280 nan 0.000 0.507 55 L N -0.139 121.040 121.223 -0.073 0.000 2.109 55 L HA -0.187 4.152 4.340 -0.003 0.000 0.207 55 L C 2.455 179.275 176.870 -0.084 0.000 1.086 55 L CA 1.319 56.060 54.840 -0.165 0.000 0.760 55 L CB -0.494 41.513 42.059 -0.087 0.000 0.910 55 L HN 0.102 nan 8.230 nan 0.000 0.437 56 K N 0.406 120.793 120.400 -0.022 0.000 2.063 56 K HA -0.254 4.065 4.320 -0.003 0.000 0.208 56 K C 2.154 178.739 176.600 -0.025 0.000 1.048 56 K CA 1.510 57.789 56.287 -0.013 0.000 0.928 56 K CB -0.151 32.356 32.500 0.011 0.000 0.713 56 K HN 0.195 nan 8.250 nan 0.000 0.442 57 K N 1.234 121.628 120.400 -0.010 0.000 2.057 57 K HA -0.168 4.150 4.320 -0.003 0.000 0.207 57 K C 1.883 178.439 176.600 -0.073 0.000 1.049 57 K CA 1.304 57.582 56.287 -0.014 0.000 0.931 57 K CB 0.155 32.680 32.500 0.042 0.000 0.714 57 K HN 0.048 nan 8.250 nan 0.000 0.440 58 E N 0.801 120.914 120.200 -0.146 0.000 2.077 58 E HA -0.186 4.163 4.350 -0.003 0.000 0.193 58 E C 2.118 178.613 176.600 -0.175 0.000 0.989 58 E CA 1.213 57.460 56.400 -0.256 0.000 0.800 58 E CB -0.172 29.267 29.700 -0.436 0.000 0.746 58 E HN 0.440 nan 8.360 nan 0.000 0.452 59 I N 1.023 121.526 120.570 -0.113 0.000 2.286 59 I HA -0.264 3.905 4.170 -0.003 0.000 0.248 59 I C 2.651 178.732 176.117 -0.059 0.000 1.115 59 I CA 1.088 62.346 61.300 -0.070 0.000 1.392 59 I CB -0.172 37.802 38.000 -0.043 0.000 1.065 59 I HN 0.029 nan 8.210 nan 0.000 0.418 60 K N 1.270 121.637 120.400 -0.055 0.000 2.097 60 K HA -0.236 4.083 4.320 -0.003 0.000 0.206 60 K C 2.234 178.804 176.600 -0.050 0.000 1.049 60 K CA 1.437 57.699 56.287 -0.042 0.000 0.933 60 K CB 0.024 32.506 32.500 -0.030 0.000 0.717 60 K HN 0.146 nan 8.250 nan 0.000 0.442 61 K N 0.417 120.773 120.400 -0.072 0.000 2.076 61 K HA -0.090 4.229 4.320 -0.003 0.000 0.204 61 K C 1.370 177.921 176.600 -0.082 0.000 1.051 61 K CA 1.240 57.481 56.287 -0.077 0.000 0.949 61 K CB 0.234 32.674 32.500 -0.100 0.000 0.726 61 K HN 0.025 nan 8.250 nan 0.000 0.443 62 K N -0.753 119.586 120.400 -0.102 0.000 2.365 62 K HA 0.181 4.499 4.320 -0.003 0.000 0.195 62 K C 0.065 176.633 176.600 -0.053 0.000 1.079 62 K CA 0.439 56.672 56.287 -0.090 0.000 0.979 62 K CB 1.209 33.627 32.500 -0.138 0.000 0.929 62 K HN 0.329 nan 8.250 nan 0.000 0.523 63 G N 2.262 111.033 108.800 -0.047 0.000 2.712 63 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.686 63 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.686 63 G C 0.010 174.900 174.900 -0.016 0.000 1.181 63 G CA -0.162 44.922 45.100 -0.026 0.000 0.762 63 G HN 0.077 nan 8.290 nan 0.000 0.641 64 K N 0.648 121.044 120.400 -0.007 0.000 2.032 64 K HA -0.142 4.176 4.320 -0.003 0.000 0.209 64 K C 2.549 179.162 176.600 0.021 0.000 1.048 64 K CA 1.789 58.078 56.287 0.005 0.000 0.927 64 K CB -0.135 32.366 32.500 0.002 0.000 0.712 64 K HN 0.533 nan 8.250 nan 0.000 0.441 65 R N 0.014 120.524 120.500 0.017 0.000 2.083 65 R HA -0.157 4.181 4.340 -0.003 0.000 0.237 65 R C 2.198 178.526 176.300 0.046 0.000 1.137 65 R CA 1.614 57.730 56.100 0.027 0.000 0.951 65 R CB -0.358 29.953 30.300 0.019 0.000 0.851 65 R HN 0.318 nan 8.270 nan 0.000 0.434 66 A N 0.003 122.846 122.820 0.039 0.000 1.933 66 A HA -0.088 4.231 4.320 -0.003 0.000 0.218 66 A C 2.230 179.886 177.584 0.120 0.000 1.175 66 A CA 1.486 53.558 52.037 0.058 0.000 0.628 66 A CB -0.360 18.650 19.000 0.017 0.000 0.814 66 A HN 0.241 nan 8.150 nan 0.000 0.444 67 V N 0.170 120.144 119.914 0.100 0.000 2.358 67 V HA -0.251 3.867 4.120 -0.003 0.000 0.246 67 V C 2.385 178.644 176.094 0.274 0.000 1.047 67 V CA 1.874 64.299 62.300 0.209 0.000 1.035 67 V CB -0.709 31.174 31.823 0.100 0.000 0.658 67 V HN 0.571 nan 8.190 nan 0.000 0.452 68 I N 0.694 121.351 120.570 0.144 0.000 2.163 68 I HA -0.276 3.893 4.170 -0.003 0.000 0.243 68 I C 2.690 178.877 176.117 0.115 0.000 1.085 68 I CA 1.684 63.047 61.300 0.105 0.000 1.347 68 I CB -0.598 37.437 38.000 0.058 0.000 1.044 68 I HN 0.294 nan 8.210 nan 0.000 0.408 69 A N 0.163 123.060 122.820 0.128 0.000 1.933 69 A HA -0.215 4.103 4.320 -0.003 0.000 0.218 69 A C 1.208 178.891 177.584 0.166 0.000 1.175 69 A CA 0.786 52.893 52.037 0.117 0.000 0.628 69 A CB -0.819 18.244 19.000 0.104 0.000 0.814 69 A HN 0.569 nan 8.150 nan 0.000 0.444 70 W N 0.000 121.324 121.300 0.041 0.000 2.388 70 W HA 0.000 4.662 4.660 0.003 0.000 0.303 70 W CA 0.000 57.389 57.345 0.073 0.000 1.226 70 W CB 0.000 29.500 29.460 0.066 0.000 1.126 70 W HN 0.000 nan 8.180 nan 0.000 0.535