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 1o82_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 0.000 176.259 176.300 -0.069 0.000 0.000 1 M CA 0.000 55.200 55.300 -0.167 0.000 0.000 1 M CB 0.000 32.567 32.600 -0.055 0.000 0.000 2 A N 0.869 123.676 122.820 -0.020 0.000 1.874 2 A HA -0.049 4.269 4.320 -0.003 0.000 0.214 2 A C 1.865 179.418 177.584 -0.052 0.000 1.189 2 A CA 1.988 54.013 52.037 -0.019 0.000 0.615 2 A CB -0.401 18.601 19.000 0.004 0.000 0.830 2 A HN 0.416 nan 8.150 nan 0.000 0.443 3 K N -0.593 119.776 120.400 -0.052 0.000 2.057 3 K HA -0.139 4.179 4.320 -0.003 0.000 0.206 3 K C 1.375 177.872 176.600 -0.171 0.000 1.050 3 K CA 1.572 57.818 56.287 -0.069 0.000 0.935 3 K CB -0.026 32.470 32.500 -0.007 0.000 0.715 3 K HN 0.356 nan 8.250 nan 0.000 0.439 4 E N -1.042 118.968 120.200 -0.318 0.000 2.452 4 E HA 0.005 4.353 4.350 -0.003 0.000 0.197 4 E C 0.704 176.719 176.600 -0.976 0.000 1.022 4 E CA 0.483 56.517 56.400 -0.610 0.000 0.890 4 E CB 0.409 29.668 29.700 -0.735 0.000 0.918 4 E HN 0.319 nan 8.360 nan 0.000 0.496 5 F N -0.652 119.121 119.950 -0.295 0.000 2.856 5 F HA 0.292 4.817 4.527 -0.004 0.000 0.338 5 F C 1.324 177.037 175.800 -0.144 0.000 1.100 5 F CA 0.151 58.018 58.000 -0.222 0.000 1.150 5 F CB 1.078 39.905 39.000 -0.288 0.000 1.101 5 F HN 0.016 nan 8.300 nan 0.000 0.548 6 G N 1.782 110.571 108.800 -0.018 0.000 2.225 6 G HA2 -0.281 3.678 3.960 -0.003 0.000 0.267 6 G HA3 -0.281 3.678 3.960 -0.003 0.000 0.267 6 G C 0.087 174.992 174.900 0.008 0.000 1.024 6 G CA -0.022 45.071 45.100 -0.011 0.000 0.784 6 G HN 0.192 nan 8.290 nan 0.000 0.507 7 I N 1.269 121.847 120.570 0.013 0.000 2.352 7 I HA 0.244 4.412 4.170 -0.003 0.000 0.290 7 I C -1.676 174.440 176.117 -0.002 0.000 1.036 7 I CA -2.744 58.557 61.300 0.001 0.000 1.336 7 I CB 0.433 38.423 38.000 -0.016 0.000 1.407 7 I HN -0.106 nan 8.210 nan 0.000 0.497 8 P HA 0.097 nan 4.420 nan 0.000 0.269 8 P C 0.662 177.964 177.300 0.004 0.000 1.209 8 P CA -0.155 62.946 63.100 0.001 0.000 0.776 8 P CB 0.814 32.514 31.700 0.000 0.000 0.876 9 A N 3.349 126.173 122.820 0.007 0.000 1.917 9 A HA -0.224 4.094 4.320 -0.003 0.000 0.219 9 A C 2.164 179.752 177.584 0.007 0.000 1.182 9 A CA 2.418 54.461 52.037 0.011 0.000 0.633 9 A CB -1.678 17.330 19.000 0.013 0.000 0.819 9 A HN 0.570 nan 8.150 nan 0.000 0.448 10 A N -0.872 121.950 122.820 0.004 0.000 1.972 10 A HA 0.032 4.351 4.320 -0.003 0.000 0.219 10 A C 2.204 179.788 177.584 -0.000 0.000 1.169 10 A CA 1.842 53.880 52.037 0.001 0.000 0.635 10 A CB -0.700 18.300 19.000 0.000 0.000 0.810 10 A HN 0.419 nan 8.150 nan 0.000 0.446 11 V N -0.554 119.359 119.914 -0.001 0.000 2.407 11 V HA -0.105 4.013 4.120 -0.003 0.000 0.245 11 V C 3.004 179.096 176.094 -0.003 0.000 1.041 11 V CA 1.521 63.819 62.300 -0.003 0.000 1.040 11 V CB -1.111 30.710 31.823 -0.004 0.000 0.671 11 V HN 0.582 nan 8.190 nan 0.000 0.455 12 A N 0.902 123.722 122.820 -0.000 0.000 1.883 12 A HA -0.125 4.194 4.320 -0.003 0.000 0.217 12 A C 2.407 179.995 177.584 0.008 0.000 1.186 12 A CA 2.095 54.134 52.037 0.003 0.000 0.624 12 A CB -1.286 17.722 19.000 0.013 0.000 0.822 12 A HN 0.520 nan 8.150 nan 0.000 0.444 13 G N -1.400 107.405 108.800 0.008 0.000 2.422 13 G HA2 -0.130 3.828 3.960 -0.003 0.000 0.218 13 G HA3 -0.130 3.828 3.960 -0.003 0.000 0.218 13 G C 1.551 176.449 174.900 -0.002 0.000 1.146 13 G CA 1.615 46.718 45.100 0.006 0.000 0.769 13 G HN 0.432 nan 8.290 nan 0.000 0.547 14 T N 0.763 115.314 114.554 -0.005 0.000 2.746 14 T HA -0.113 4.235 4.350 -0.003 0.000 0.267 14 T C 2.552 177.244 174.700 -0.012 0.000 1.039 14 T CA 1.248 63.341 62.100 -0.011 0.000 1.142 14 T CB -0.242 68.620 68.868 -0.010 0.000 0.866 14 T HN 0.063 nan 8.240 nan 0.000 0.444 15 V N 1.606 121.515 119.914 -0.008 0.000 2.343 15 V HA -0.102 4.017 4.120 -0.003 0.000 0.247 15 V C 2.457 178.547 176.094 -0.007 0.000 1.051 15 V CA 1.439 63.735 62.300 -0.007 0.000 1.036 15 V CB -0.638 31.181 31.823 -0.008 0.000 0.654 15 V HN 0.465 nan 8.190 nan 0.000 0.451 16 L N 0.110 121.331 121.223 -0.003 0.000 2.141 16 L HA -0.133 4.205 4.340 -0.003 0.000 0.209 16 L C 2.337 179.201 176.870 -0.010 0.000 1.094 16 L CA 1.199 56.036 54.840 -0.004 0.000 0.763 16 L CB -0.764 41.297 42.059 0.003 0.000 0.908 16 L HN 0.384 nan 8.230 nan 0.000 0.437 17 N N -0.141 118.551 118.700 -0.014 0.000 2.244 17 N HA -0.110 4.628 4.740 -0.003 0.000 0.183 17 N C 1.925 177.417 175.510 -0.030 0.000 1.016 17 N CA 0.916 53.954 53.050 -0.021 0.000 0.866 17 N CB -0.321 38.152 38.487 -0.022 0.000 0.980 17 N HN 0.084 nan 8.380 nan 0.000 0.430 18 V N 0.609 120.505 119.914 -0.031 0.000 2.295 18 V HA -0.167 3.951 4.120 -0.003 0.000 0.246 18 V C 2.389 178.466 176.094 -0.028 0.000 1.049 18 V CA 1.124 63.399 62.300 -0.043 0.000 1.024 18 V CB -0.507 31.294 31.823 -0.037 0.000 0.648 18 V HN 0.055 nan 8.190 nan 0.000 0.447 19 V N 0.023 119.930 119.914 -0.012 0.000 2.287 19 V HA -0.296 3.822 4.120 -0.003 0.000 0.248 19 V C 2.400 178.491 176.094 -0.006 0.000 1.053 19 V CA 2.260 64.559 62.300 -0.001 0.000 1.027 19 V CB -0.689 31.135 31.823 0.001 0.000 0.646 19 V HN 0.634 nan 8.190 nan 0.000 0.447 20 E N 0.118 120.310 120.200 -0.013 0.000 2.268 20 E HA -0.087 4.261 4.350 -0.003 0.000 0.195 20 E C 1.974 178.564 176.600 -0.018 0.000 0.995 20 E CA 1.047 57.438 56.400 -0.013 0.000 0.836 20 E CB -0.212 29.479 29.700 -0.015 0.000 0.763 20 E HN 0.601 nan 8.360 nan 0.000 0.491 21 A N 0.454 123.257 122.820 -0.029 0.000 2.251 21 A HA 0.290 4.608 4.320 -0.003 0.000 0.209 21 A C 1.560 179.120 177.584 -0.039 0.000 1.187 21 A CA 0.607 52.620 52.037 -0.040 0.000 0.823 21 A CB -0.238 18.725 19.000 -0.062 0.000 0.846 21 A HN 0.274 nan 8.150 nan 0.000 0.486 22 G N -0.987 107.801 108.800 -0.019 0.000 2.176 22 G HA2 -0.047 3.912 3.960 -0.003 0.000 0.252 22 G HA3 -0.047 3.912 3.960 -0.003 0.000 0.252 22 G C 0.699 175.595 174.900 -0.006 0.000 1.024 22 G CA 0.400 45.503 45.100 0.005 0.000 0.755 22 G HN 1.312 nan 8.290 nan 0.000 0.507 23 G N -1.444 107.325 108.800 -0.051 0.000 2.667 23 G HA2 0.387 4.346 3.960 -0.003 0.000 0.250 23 G HA3 0.387 4.346 3.960 -0.003 0.000 0.250 23 G C 0.441 175.376 174.900 0.057 0.000 1.212 23 G CA -0.425 44.594 45.100 -0.133 0.000 0.874 23 G HN 0.316 nan 8.290 nan 0.000 0.561 24 W N 0.057 121.359 121.300 0.004 0.000 2.218 24 W HA 0.263 4.921 4.660 -0.003 0.000 0.326 24 W C 1.329 177.852 176.519 0.006 0.000 1.276 24 W CA -1.164 56.184 57.345 0.005 0.000 1.210 24 W CB 0.330 29.792 29.460 0.004 0.000 1.143 24 W HN 0.176 nan 8.180 nan 0.000 0.563 25 V N 2.099 122.156 119.914 0.238 0.000 2.392 25 V HA -0.335 3.783 4.120 -0.003 0.000 0.249 25 V C 2.423 178.595 176.094 0.131 0.000 1.059 25 V CA 2.665 65.048 62.300 0.137 0.000 1.051 25 V CB -1.170 30.704 31.823 0.086 0.000 0.658 25 V HN 0.848 nan 8.190 nan 0.000 0.455 26 T N -0.918 113.730 114.554 0.156 0.000 2.759 26 T HA -0.236 4.112 4.350 -0.003 0.000 0.269 26 T C 1.853 176.642 174.700 0.147 0.000 1.042 26 T CA 2.531 64.709 62.100 0.129 0.000 1.140 26 T CB -0.301 68.632 68.868 0.109 0.000 0.864 26 T HN 0.617 nan 8.240 nan 0.000 0.455 27 T N 1.654 116.330 114.554 0.203 0.000 2.737 27 T HA 0.084 4.432 4.350 -0.003 0.000 0.265 27 T C 1.883 176.627 174.700 0.072 0.000 1.038 27 T CA 1.395 63.571 62.100 0.127 0.000 1.144 27 T CB -0.318 68.601 68.868 0.086 0.000 0.866 27 T HN 0.408 nan 8.240 nan 0.000 0.434 28 I N 0.924 121.538 120.570 0.074 0.000 2.226 28 I HA -0.155 4.013 4.170 -0.003 0.000 0.245 28 I C 2.465 178.604 176.117 0.038 0.000 1.100 28 I CA 0.881 62.208 61.300 0.045 0.000 1.374 28 I CB -0.486 37.544 38.000 0.049 0.000 1.057 28 I HN 0.075 nan 8.210 nan 0.000 0.413 29 V N 0.891 120.834 119.914 0.049 0.000 2.343 29 V HA -0.287 3.831 4.120 -0.003 0.000 0.247 29 V C 2.670 178.781 176.094 0.030 0.000 1.051 29 V CA 2.292 64.613 62.300 0.036 0.000 1.036 29 V CB -0.808 31.038 31.823 0.038 0.000 0.654 29 V HN 0.635 nan 8.190 nan 0.000 0.451 30 S N -0.138 115.585 115.700 0.039 0.000 2.402 30 S HA -0.106 4.362 4.470 -0.003 0.000 0.229 30 S C 1.930 176.544 174.600 0.022 0.000 1.021 30 S CA 1.495 59.714 58.200 0.032 0.000 0.974 30 S CB -0.557 62.669 63.200 0.043 0.000 0.800 30 S HN 0.548 nan 8.310 nan 0.000 0.484 31 I N 1.273 121.855 120.570 0.019 0.000 2.233 31 I HA -0.085 4.084 4.170 -0.003 0.000 0.243 31 I C 2.430 178.549 176.117 0.004 0.000 1.093 31 I CA 1.086 62.392 61.300 0.009 0.000 1.380 31 I CB -0.379 37.624 38.000 0.005 0.000 1.067 31 I HN 0.262 nan 8.210 nan 0.000 0.413 32 L N -0.001 121.222 121.223 0.001 0.000 2.093 32 L HA -0.170 4.168 4.340 -0.003 0.000 0.208 32 L C 2.591 179.460 176.870 -0.002 0.000 1.085 32 L CA 1.316 56.151 54.840 -0.008 0.000 0.755 32 L CB -0.870 41.177 42.059 -0.019 0.000 0.904 32 L HN 0.248 nan 8.230 nan 0.000 0.435 33 T N -0.019 114.538 114.554 0.006 0.000 2.788 33 T HA -0.155 4.193 4.350 -0.003 0.000 0.268 33 T C 1.958 176.663 174.700 0.008 0.000 1.044 33 T CA 1.297 63.402 62.100 0.008 0.000 1.139 33 T CB -0.165 68.711 68.868 0.012 0.000 0.867 33 T HN 0.450 nan 8.240 nan 0.000 0.454 34 A N 0.740 123.564 122.820 0.008 0.000 2.067 34 A HA 0.015 4.333 4.320 -0.003 0.000 0.219 34 A C 2.443 180.030 177.584 0.005 0.000 1.158 34 A CA 0.861 52.902 52.037 0.007 0.000 0.661 34 A CB -0.673 18.331 19.000 0.007 0.000 0.801 34 A HN 0.389 nan 8.150 nan 0.000 0.452 35 V N -1.193 118.723 119.914 0.004 0.000 2.667 35 V HA 0.250 4.369 4.120 -0.003 0.000 0.252 35 V C 1.669 177.767 176.094 0.007 0.000 1.065 35 V CA 1.241 63.543 62.300 0.003 0.000 1.083 35 V CB -1.355 30.469 31.823 0.001 0.000 0.692 35 V HN 1.113 nan 8.190 nan 0.000 0.468 36 G N 0.155 108.960 108.800 0.008 0.000 2.418 36 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.206 36 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.206 36 G C 0.942 175.852 174.900 0.016 0.000 1.202 36 G CA 0.614 45.721 45.100 0.011 0.000 1.061 36 G HN 0.740 nan 8.290 nan 0.000 0.563 37 S N 0.098 115.809 115.700 0.018 0.000 2.374 37 S HA 0.003 4.471 4.470 -0.003 0.000 0.227 37 S C 2.583 177.211 174.600 0.047 0.000 1.037 37 S CA 2.690 60.906 58.200 0.026 0.000 1.024 37 S CB -1.047 62.164 63.200 0.019 0.000 0.861 37 S HN 2.275 nan 8.310 nan 0.000 0.456 38 G N 0.874 109.704 108.800 0.051 0.000 2.408 38 G HA2 0.144 4.102 3.960 -0.003 0.000 0.217 38 G HA3 0.144 4.102 3.960 -0.003 0.000 0.217 38 G C 1.448 176.402 174.900 0.090 0.000 1.150 38 G CA 0.636 45.796 45.100 0.100 0.000 0.776 38 G HN 0.702 nan 8.290 nan 0.000 0.542 39 G N 0.967 109.784 108.800 0.029 0.000 2.402 39 G HA2 -0.124 3.835 3.960 -0.003 0.000 0.216 39 G HA3 -0.124 3.835 3.960 -0.003 0.000 0.216 39 G C 1.786 176.679 174.900 -0.013 0.000 1.162 39 G CA 0.667 45.760 45.100 -0.012 0.000 0.777 39 G HN 0.415 nan 8.290 nan 0.000 0.539 40 L N 0.874 122.106 121.223 0.015 0.000 2.083 40 L HA -0.082 4.257 4.340 -0.003 0.000 0.209 40 L C 3.172 180.063 176.870 0.034 0.000 1.083 40 L CA 1.180 56.031 54.840 0.019 0.000 0.752 40 L CB -0.416 41.657 42.059 0.023 0.000 0.899 40 L HN 0.172 nan 8.230 nan 0.000 0.433 41 S N 0.210 115.958 115.700 0.080 0.000 2.368 41 S HA -0.169 4.299 4.470 -0.003 0.000 0.225 41 S C 1.860 176.526 174.600 0.110 0.000 1.030 41 S CA 1.179 59.474 58.200 0.160 0.000 0.999 41 S CB -0.329 63.042 63.200 0.284 0.000 0.844 41 S HN 0.246 nan 8.310 nan 0.000 0.459 42 L N 1.844 122.986 121.223 -0.135 0.000 2.093 42 L HA 0.057 4.395 4.340 -0.003 0.000 0.208 42 L C 1.904 178.683 176.870 -0.151 0.000 1.085 42 L CA 1.463 55.984 54.840 -0.532 0.000 0.755 42 L CB -0.616 40.997 42.059 -0.743 0.000 0.904 42 L HN 0.267 nan 8.230 nan 0.000 0.435 43 L N -0.707 120.477 121.223 -0.066 0.000 2.083 43 L HA -0.192 4.146 4.340 -0.003 0.000 0.209 43 L C 2.634 179.499 176.870 -0.009 0.000 1.083 43 L CA 1.202 56.035 54.840 -0.013 0.000 0.752 43 L CB -0.904 41.153 42.059 -0.003 0.000 0.899 43 L HN 0.372 nan 8.230 nan 0.000 0.433 44 A N -0.095 122.726 122.820 0.002 0.000 1.930 44 A HA -0.095 4.223 4.320 -0.003 0.000 0.217 44 A C 2.511 180.088 177.584 -0.012 0.000 1.175 44 A CA 1.420 53.461 52.037 0.007 0.000 0.627 44 A CB -0.610 18.410 19.000 0.034 0.000 0.815 44 A HN 0.383 nan 8.150 nan 0.000 0.443 45 A N -0.091 122.734 122.820 0.008 0.000 2.019 45 A HA 0.166 4.485 4.320 -0.003 0.000 0.219 45 A C 2.380 179.771 177.584 -0.322 0.000 1.164 45 A CA 1.804 53.835 52.037 -0.010 0.000 0.644 45 A CB -0.799 18.316 19.000 0.193 0.000 0.805 45 A HN 1.010 nan 8.150 nan 0.000 0.449 46 A N -1.222 121.396 122.820 -0.336 0.000 1.933 46 A HA 0.304 4.622 4.320 -0.003 0.000 0.218 46 A C 2.257 179.640 177.584 -0.336 0.000 1.175 46 A CA 1.883 53.609 52.037 -0.518 0.000 0.628 46 A CB -1.215 17.715 19.000 -0.116 0.000 0.814 46 A HN 1.998 nan 8.150 nan 0.000 0.444 47 G N -0.933 107.760 108.800 -0.178 0.000 2.565 47 G HA2 -0.387 3.572 3.960 -0.003 0.000 0.295 47 G HA3 -0.387 3.572 3.960 -0.003 0.000 0.295 47 G C 0.869 175.724 174.900 -0.075 0.000 1.165 47 G CA 0.615 45.649 45.100 -0.110 0.000 0.977 47 G HN 0.551 nan 8.290 nan 0.000 0.546 48 R N 1.734 122.196 120.500 -0.064 0.000 2.307 48 R HA 0.184 4.523 4.340 -0.003 0.000 0.199 48 R C 0.742 177.026 176.300 -0.027 0.000 1.000 48 R CA 0.710 56.789 56.100 -0.036 0.000 1.023 48 R CB 0.034 30.318 30.300 -0.026 0.000 0.908 48 R HN 0.601 nan 8.270 nan 0.000 0.473 49 E N 0.685 120.861 120.200 -0.040 0.000 2.222 49 E HA 0.128 4.476 4.350 -0.003 0.000 0.272 49 E C -0.271 176.338 176.600 0.014 0.000 0.982 49 E CA -0.435 55.965 56.400 -0.001 0.000 0.842 49 E CB 1.623 31.337 29.700 0.023 0.000 1.144 49 E HN 0.049 nan 8.360 nan 0.000 0.397 50 S N 1.355 117.079 115.700 0.040 0.000 2.589 50 S HA -0.005 4.463 4.470 -0.003 0.000 0.265 50 S C 1.112 175.770 174.600 0.096 0.000 1.342 50 S CA -0.544 57.687 58.200 0.051 0.000 1.005 50 S CB 0.670 63.901 63.200 0.051 0.000 0.909 50 S HN 0.608 nan 8.310 nan 0.000 0.555 51 I N 1.266 121.894 120.570 0.098 0.000 2.264 51 I HA -0.125 4.043 4.170 -0.003 0.000 0.248 51 I C 2.332 178.533 176.117 0.141 0.000 1.111 51 I CA 1.734 63.124 61.300 0.149 0.000 1.382 51 I CB -0.633 37.425 38.000 0.098 0.000 1.060 51 I HN 0.949 nan 8.210 nan 0.000 0.418 52 K N 0.412 120.871 120.400 0.098 0.000 2.057 52 K HA -0.117 4.201 4.320 -0.003 0.000 0.206 52 K C 2.118 178.766 176.600 0.080 0.000 1.050 52 K CA 1.340 57.673 56.287 0.077 0.000 0.935 52 K CB -0.283 32.260 32.500 0.072 0.000 0.715 52 K HN 0.387 nan 8.250 nan 0.000 0.439 53 A N 0.439 123.317 122.820 0.096 0.000 1.933 53 A HA -0.187 4.131 4.320 -0.003 0.000 0.218 53 A C 2.066 179.733 177.584 0.138 0.000 1.175 53 A CA 1.315 53.407 52.037 0.092 0.000 0.628 53 A CB -0.881 18.166 19.000 0.079 0.000 0.814 53 A HN 0.579 nan 8.150 nan 0.000 0.444 54 Y N 0.666 120.976 120.300 0.016 0.000 2.114 54 Y HA -0.155 4.393 4.550 -0.004 0.000 0.284 54 Y C 1.930 177.840 175.900 0.017 0.000 1.143 54 Y CA 1.672 59.783 58.100 0.019 0.000 1.135 54 Y CB -0.619 37.862 38.460 0.035 0.000 0.980 54 Y HN 0.217 nan 8.280 nan 0.000 0.499 55 L N -0.101 121.083 121.223 -0.063 0.000 2.093 55 L HA -0.213 4.126 4.340 -0.003 0.000 0.208 55 L C 2.463 179.273 176.870 -0.099 0.000 1.085 55 L CA 1.462 56.203 54.840 -0.165 0.000 0.755 55 L CB -0.517 41.499 42.059 -0.071 0.000 0.904 55 L HN 0.126 nan 8.230 nan 0.000 0.435 56 K N 0.321 120.702 120.400 -0.032 0.000 2.063 56 K HA -0.253 4.065 4.320 -0.003 0.000 0.208 56 K C 2.158 178.734 176.600 -0.040 0.000 1.048 56 K CA 1.496 57.769 56.287 -0.023 0.000 0.928 56 K CB -0.163 32.340 32.500 0.005 0.000 0.713 56 K HN 0.199 nan 8.250 nan 0.000 0.442 57 K N 1.217 121.600 120.400 -0.028 0.000 2.057 57 K HA -0.176 4.142 4.320 -0.003 0.000 0.207 57 K C 1.909 178.448 176.600 -0.101 0.000 1.049 57 K CA 1.350 57.618 56.287 -0.032 0.000 0.931 57 K CB 0.144 32.663 32.500 0.032 0.000 0.714 57 K HN 0.036 nan 8.250 nan 0.000 0.440 58 E N 0.847 120.930 120.200 -0.195 0.000 2.058 58 E HA -0.196 4.153 4.350 -0.003 0.000 0.194 58 E C 2.116 178.593 176.600 -0.205 0.000 0.997 58 E CA 1.254 57.470 56.400 -0.307 0.000 0.801 58 E CB -0.225 29.160 29.700 -0.524 0.000 0.746 58 E HN 0.446 nan 8.360 nan 0.000 0.450 59 I N 1.004 121.492 120.570 -0.137 0.000 2.226 59 I HA -0.270 3.898 4.170 -0.003 0.000 0.245 59 I C 2.649 178.723 176.117 -0.072 0.000 1.100 59 I CA 1.139 62.388 61.300 -0.085 0.000 1.374 59 I CB -0.197 37.770 38.000 -0.054 0.000 1.057 59 I HN 0.040 nan 8.210 nan 0.000 0.413 60 K N 1.279 121.639 120.400 -0.067 0.000 2.097 60 K HA -0.236 4.082 4.320 -0.003 0.000 0.206 60 K C 2.235 178.801 176.600 -0.058 0.000 1.049 60 K CA 1.459 57.716 56.287 -0.050 0.000 0.933 60 K CB 0.019 32.497 32.500 -0.037 0.000 0.717 60 K HN 0.144 nan 8.250 nan 0.000 0.442 61 K N 0.412 120.762 120.400 -0.082 0.000 2.076 61 K HA -0.093 4.225 4.320 -0.003 0.000 0.204 61 K C 1.364 177.909 176.600 -0.090 0.000 1.051 61 K CA 1.293 57.528 56.287 -0.087 0.000 0.949 61 K CB 0.231 32.664 32.500 -0.112 0.000 0.726 61 K HN 0.027 nan 8.250 nan 0.000 0.443 62 K N -0.808 119.524 120.400 -0.113 0.000 2.370 62 K HA 0.186 4.504 4.320 -0.003 0.000 0.194 62 K C 0.049 176.612 176.600 -0.062 0.000 1.070 62 K CA 0.410 56.637 56.287 -0.099 0.000 0.998 62 K CB 1.278 33.688 32.500 -0.149 0.000 0.911 62 K HN 0.329 nan 8.250 nan 0.000 0.533 63 G N 2.274 111.040 108.800 -0.057 0.000 2.675 63 G HA2 -0.224 3.735 3.960 -0.003 0.000 0.686 63 G HA3 -0.224 3.735 3.960 -0.003 0.000 0.686 63 G C 0.018 174.903 174.900 -0.025 0.000 1.215 63 G CA -0.157 44.923 45.100 -0.034 0.000 0.777 63 G HN 0.079 nan 8.290 nan 0.000 0.638 64 K N 0.626 121.017 120.400 -0.014 0.000 2.032 64 K HA -0.148 4.170 4.320 -0.003 0.000 0.209 64 K C 2.560 179.170 176.600 0.016 0.000 1.048 64 K CA 1.810 58.096 56.287 -0.001 0.000 0.927 64 K CB -0.143 32.356 32.500 -0.002 0.000 0.712 64 K HN 0.538 nan 8.250 nan 0.000 0.441 65 R N 0.048 120.556 120.500 0.014 0.000 2.083 65 R HA -0.163 4.175 4.340 -0.003 0.000 0.237 65 R C 2.184 178.509 176.300 0.042 0.000 1.137 65 R CA 1.657 57.772 56.100 0.024 0.000 0.951 65 R CB -0.376 29.933 30.300 0.016 0.000 0.851 65 R HN 0.320 nan 8.270 nan 0.000 0.434 66 A N 0.016 122.855 122.820 0.033 0.000 1.933 66 A HA -0.083 4.236 4.320 -0.003 0.000 0.218 66 A C 2.243 179.890 177.584 0.104 0.000 1.175 66 A CA 1.487 53.554 52.037 0.050 0.000 0.628 66 A CB -0.375 18.631 19.000 0.009 0.000 0.814 66 A HN 0.243 nan 8.150 nan 0.000 0.444 67 V N 0.214 120.176 119.914 0.080 0.000 2.358 67 V HA -0.263 3.855 4.120 -0.003 0.000 0.246 67 V C 2.397 178.653 176.094 0.269 0.000 1.047 67 V CA 1.943 64.350 62.300 0.178 0.000 1.035 67 V CB -0.709 31.154 31.823 0.068 0.000 0.658 67 V HN 0.575 nan 8.190 nan 0.000 0.452 68 I N 0.616 121.272 120.570 0.144 0.000 2.163 68 I HA -0.283 3.885 4.170 -0.003 0.000 0.243 68 I C 2.680 178.871 176.117 0.123 0.000 1.085 68 I CA 1.674 63.040 61.300 0.110 0.000 1.347 68 I CB -0.587 37.449 38.000 0.061 0.000 1.044 68 I HN 0.301 nan 8.210 nan 0.000 0.408 69 A N 0.165 123.064 122.820 0.131 0.000 1.933 69 A HA -0.215 4.103 4.320 -0.003 0.000 0.218 69 A C 1.209 178.898 177.584 0.176 0.000 1.175 69 A CA 0.777 52.887 52.037 0.122 0.000 0.628 69 A CB -0.805 18.258 19.000 0.105 0.000 0.814 69 A HN 0.574 nan 8.150 nan 0.000 0.444 70 W N 0.000 121.323 121.300 0.039 0.000 2.388 70 W HA 0.000 4.662 4.660 0.003 0.000 0.303 70 W CA 0.000 57.387 57.345 0.070 0.000 1.226 70 W CB 0.000 29.498 29.460 0.063 0.000 1.126 70 W HN 0.000 nan 8.180 nan 0.000 0.535