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 1o84_1_B 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 0.000 176.281 176.300 -0.032 0.000 0.000 1 M CA 0.000 55.253 55.300 -0.079 0.000 0.000 1 M CB 0.000 32.629 32.600 0.049 0.000 0.000 2 A N 0.750 123.571 122.820 0.002 0.000 1.854 2 A HA -0.071 4.249 4.320 -0.000 0.000 0.214 2 A C 1.865 179.415 177.584 -0.057 0.000 1.192 2 A CA 1.904 53.935 52.037 -0.010 0.000 0.611 2 A CB -0.428 18.581 19.000 0.016 0.000 0.832 2 A HN 0.393 nan 8.150 nan 0.000 0.442 3 K N -0.639 119.726 120.400 -0.059 0.000 1.985 3 K HA -0.167 4.152 4.320 -0.000 0.000 0.210 3 K C 1.850 178.327 176.600 -0.205 0.000 1.047 3 K CA 1.635 57.871 56.287 -0.084 0.000 0.932 3 K CB -0.135 32.353 32.500 -0.019 0.000 0.716 3 K HN 0.329 nan 8.250 nan 0.000 0.439 4 E N -0.742 119.220 120.200 -0.396 0.000 2.216 4 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 4 E C 1.591 177.586 176.600 -1.009 0.000 0.988 4 E CA 1.064 56.994 56.400 -0.785 0.000 0.834 4 E CB 0.083 29.043 29.700 -1.234 0.000 0.772 4 E HN 0.353 nan 8.360 nan 0.000 0.479 5 F N -1.420 118.357 119.950 -0.289 0.000 2.819 5 F HA 0.314 4.840 4.527 -0.002 0.000 0.325 5 F C 1.305 177.020 175.800 -0.141 0.000 1.041 5 F CA 0.291 58.156 58.000 -0.225 0.000 1.184 5 F CB 0.953 39.777 39.000 -0.294 0.000 1.019 5 F HN 0.038 nan 8.300 nan 0.000 0.590 6 G N 1.991 110.786 108.800 -0.008 0.000 2.171 6 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.238 6 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.238 6 G C -0.210 174.697 174.900 0.013 0.000 1.039 6 G CA -0.296 44.800 45.100 -0.007 0.000 0.759 6 G HN 0.264 nan 8.290 nan 0.000 0.501 7 I N 1.887 122.469 120.570 0.020 0.000 2.304 7 I HA 0.319 4.489 4.170 -0.000 0.000 0.291 7 I C -1.678 174.447 176.117 0.013 0.000 1.018 7 I CA -2.422 58.887 61.300 0.016 0.000 1.260 7 I CB 1.374 39.380 38.000 0.009 0.000 1.390 7 I HN -0.112 nan 8.210 nan 0.000 0.475 8 P HA -0.022 nan 4.420 nan 0.000 0.265 8 P C 0.511 177.821 177.300 0.016 0.000 1.187 8 P CA -0.012 63.095 63.100 0.011 0.000 0.766 8 P CB 0.814 32.519 31.700 0.008 0.000 0.820 9 A N 3.678 126.508 122.820 0.018 0.000 1.948 9 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 9 A C 2.149 179.745 177.584 0.020 0.000 1.177 9 A CA 2.247 54.298 52.037 0.023 0.000 0.636 9 A CB -1.510 17.504 19.000 0.023 0.000 0.815 9 A HN 0.574 nan 8.150 nan 0.000 0.449 10 A N -0.707 122.121 122.820 0.014 0.000 1.933 10 A HA 0.031 4.350 4.320 -0.000 0.000 0.218 10 A C 2.221 179.811 177.584 0.011 0.000 1.175 10 A CA 1.761 53.805 52.037 0.011 0.000 0.628 10 A CB -0.787 18.217 19.000 0.008 0.000 0.814 10 A HN 0.399 nan 8.150 nan 0.000 0.444 11 V N -0.290 119.630 119.914 0.011 0.000 2.307 11 V HA -0.188 3.932 4.120 -0.000 0.000 0.245 11 V C 3.032 179.135 176.094 0.016 0.000 1.045 11 V CA 1.848 64.154 62.300 0.011 0.000 1.024 11 V CB -1.258 30.570 31.823 0.008 0.000 0.651 11 V HN 0.603 nan 8.190 nan 0.000 0.449 12 A N 0.763 123.596 122.820 0.022 0.000 1.855 12 A HA -0.072 4.248 4.320 -0.000 0.000 0.215 12 A C 2.452 180.059 177.584 0.037 0.000 1.191 12 A CA 1.898 53.955 52.037 0.033 0.000 0.613 12 A CB -1.443 17.584 19.000 0.046 0.000 0.829 12 A HN 0.518 nan 8.150 nan 0.000 0.442 13 G N -1.205 107.615 108.800 0.034 0.000 2.475 13 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.220 13 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.220 13 G C 1.513 176.425 174.900 0.020 0.000 1.125 13 G CA 1.749 46.866 45.100 0.029 0.000 0.755 13 G HN 0.451 nan 8.290 nan 0.000 0.565 14 T N 0.624 115.187 114.554 0.015 0.000 2.737 14 T HA -0.091 4.258 4.350 -0.000 0.000 0.265 14 T C 2.578 177.284 174.700 0.011 0.000 1.038 14 T CA 1.134 63.239 62.100 0.008 0.000 1.144 14 T CB -0.285 68.586 68.868 0.004 0.000 0.866 14 T HN 0.071 nan 8.240 nan 0.000 0.434 15 V N 1.779 121.704 119.914 0.019 0.000 2.324 15 V HA -0.165 3.954 4.120 -0.000 0.000 0.250 15 V C 2.460 178.573 176.094 0.032 0.000 1.060 15 V CA 1.603 63.918 62.300 0.026 0.000 1.042 15 V CB -0.691 31.151 31.823 0.031 0.000 0.650 15 V HN 0.452 nan 8.190 nan 0.000 0.450 16 L N -0.266 120.978 121.223 0.035 0.000 2.109 16 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 16 L C 2.404 179.286 176.870 0.020 0.000 1.086 16 L CA 1.143 56.003 54.840 0.035 0.000 0.760 16 L CB -0.717 41.367 42.059 0.042 0.000 0.910 16 L HN 0.355 nan 8.230 nan 0.000 0.437 17 N N 0.021 118.729 118.700 0.014 0.000 2.166 17 N HA -0.143 4.596 4.740 -0.000 0.000 0.186 17 N C 1.847 177.356 175.510 -0.001 0.000 1.019 17 N CA 1.106 54.158 53.050 0.004 0.000 0.856 17 N CB -0.414 38.072 38.487 -0.001 0.000 0.993 17 N HN 0.083 nan 8.380 nan 0.000 0.426 18 V N 0.248 120.162 119.914 -0.000 0.000 2.515 18 V HA -0.123 3.996 4.120 -0.000 0.000 0.250 18 V C 2.311 178.411 176.094 0.011 0.000 1.058 18 V CA 0.885 63.182 62.300 -0.005 0.000 1.064 18 V CB -0.406 31.416 31.823 -0.002 0.000 0.675 18 V HN 0.058 nan 8.190 nan 0.000 0.461 19 V N 0.120 120.047 119.914 0.022 0.000 2.223 19 V HA -0.272 3.848 4.120 -0.000 0.000 0.244 19 V C 2.435 178.541 176.094 0.020 0.000 1.045 19 V CA 2.227 64.545 62.300 0.030 0.000 1.000 19 V CB -0.650 31.193 31.823 0.034 0.000 0.635 19 V HN 0.580 nan 8.190 nan 0.000 0.445 20 E N 0.171 120.379 120.200 0.012 0.000 2.209 20 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 20 E C 1.999 178.601 176.600 0.003 0.000 0.993 20 E CA 1.234 57.637 56.400 0.006 0.000 0.819 20 E CB -0.268 29.434 29.700 0.003 0.000 0.745 20 E HN 0.600 nan 8.360 nan 0.000 0.477 21 A N 0.346 123.165 122.820 -0.001 0.000 2.238 21 A HA 0.234 4.554 4.320 -0.000 0.000 0.208 21 A C 1.604 179.188 177.584 -0.000 0.000 1.177 21 A CA 0.706 52.737 52.037 -0.009 0.000 0.804 21 A CB -0.255 18.730 19.000 -0.025 0.000 0.823 21 A HN 0.294 nan 8.150 nan 0.000 0.482 22 G N -1.026 107.785 108.800 0.017 0.000 2.198 22 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.257 22 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.257 22 G C 0.646 175.581 174.900 0.058 0.000 1.042 22 G CA 0.377 45.502 45.100 0.040 0.000 0.791 22 G HN 1.297 nan 8.290 nan 0.000 0.502 23 G N -1.450 107.370 108.800 0.033 0.000 2.634 23 G HA2 0.401 4.360 3.960 -0.000 0.000 0.255 23 G HA3 0.401 4.360 3.960 -0.000 0.000 0.255 23 G C 0.476 175.484 174.900 0.179 0.000 1.205 23 G CA -0.551 44.558 45.100 0.014 0.000 0.884 23 G HN 0.341 nan 8.290 nan 0.000 0.549 24 W N 0.491 121.795 121.300 0.007 0.000 2.257 24 W HA 0.153 4.813 4.660 -0.001 0.000 0.337 24 W C 1.423 177.947 176.519 0.008 0.000 1.321 24 W CA -1.044 56.306 57.345 0.007 0.000 1.267 24 W CB -0.151 29.312 29.460 0.005 0.000 1.187 24 W HN 0.165 nan 8.180 nan 0.000 0.565 25 V N 2.746 122.790 119.914 0.217 0.000 2.392 25 V HA -0.336 3.784 4.120 -0.000 0.000 0.249 25 V C 2.334 178.500 176.094 0.119 0.000 1.059 25 V CA 2.858 65.232 62.300 0.123 0.000 1.051 25 V CB -1.270 30.592 31.823 0.065 0.000 0.658 25 V HN 0.784 nan 8.190 nan 0.000 0.455 26 T N -3.756 110.882 114.554 0.140 0.000 2.962 26 T HA -0.181 4.169 4.350 -0.000 0.000 0.270 26 T C 1.719 176.504 174.700 0.141 0.000 1.088 26 T CA 1.826 63.995 62.100 0.115 0.000 1.127 26 T CB -0.458 68.466 68.868 0.093 0.000 0.883 26 T HN 0.443 nan 8.240 nan 0.000 0.493 27 T N 1.830 116.499 114.554 0.193 0.000 2.809 27 T HA 0.227 4.577 4.350 -0.000 0.000 0.260 27 T C 1.880 176.627 174.700 0.079 0.000 1.039 27 T CA 0.882 63.062 62.100 0.133 0.000 1.141 27 T CB -0.354 68.578 68.868 0.106 0.000 0.869 27 T HN 0.390 nan 8.240 nan 0.000 0.437 28 I N 1.034 121.653 120.570 0.082 0.000 2.208 28 I HA -0.166 4.004 4.170 -0.000 0.000 0.245 28 I C 2.417 178.559 176.117 0.042 0.000 1.097 28 I CA 0.964 62.297 61.300 0.056 0.000 1.363 28 I CB -0.487 37.551 38.000 0.064 0.000 1.051 28 I HN 0.080 nan 8.210 nan 0.000 0.413 29 V N 0.801 120.742 119.914 0.045 0.000 2.343 29 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 29 V C 2.657 178.765 176.094 0.023 0.000 1.051 29 V CA 2.233 64.548 62.300 0.026 0.000 1.036 29 V CB -0.841 30.997 31.823 0.024 0.000 0.654 29 V HN 0.632 nan 8.190 nan 0.000 0.451 30 S N 0.013 115.735 115.700 0.036 0.000 2.387 30 S HA -0.107 4.363 4.470 -0.000 0.000 0.226 30 S C 1.963 176.575 174.600 0.020 0.000 1.026 30 S CA 1.382 59.599 58.200 0.029 0.000 0.972 30 S CB -0.598 62.627 63.200 0.041 0.000 0.814 30 S HN 0.502 nan 8.310 nan 0.000 0.477 31 I N 1.509 122.092 120.570 0.021 0.000 2.179 31 I HA -0.136 4.034 4.170 -0.000 0.000 0.242 31 I C 2.496 178.616 176.117 0.006 0.000 1.088 31 I CA 1.263 62.571 61.300 0.012 0.000 1.357 31 I CB -0.362 37.646 38.000 0.013 0.000 1.051 31 I HN 0.275 nan 8.210 nan 0.000 0.409 32 L N -0.396 120.828 121.223 0.002 0.000 2.141 32 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 32 L C 2.586 179.448 176.870 -0.013 0.000 1.094 32 L CA 1.325 56.158 54.840 -0.012 0.000 0.763 32 L CB -0.686 41.359 42.059 -0.024 0.000 0.908 32 L HN 0.254 nan 8.230 nan 0.000 0.437 33 T N -0.368 114.182 114.554 -0.006 0.000 2.777 33 T HA -0.124 4.225 4.350 -0.000 0.000 0.266 33 T C 1.922 176.621 174.700 -0.002 0.000 1.040 33 T CA 1.300 63.397 62.100 -0.005 0.000 1.141 33 T CB -0.034 68.834 68.868 0.000 0.000 0.868 33 T HN 0.444 nan 8.240 nan 0.000 0.444 34 A N 0.790 123.611 122.820 0.002 0.000 1.972 34 A HA -0.031 4.289 4.320 -0.000 0.000 0.219 34 A C 2.396 179.981 177.584 0.001 0.000 1.169 34 A CA 1.185 53.224 52.037 0.003 0.000 0.635 34 A CB -0.777 18.226 19.000 0.005 0.000 0.810 34 A HN 0.403 nan 8.150 nan 0.000 0.446 35 V N -0.917 118.996 119.914 -0.000 0.000 2.867 35 V HA 0.175 4.295 4.120 -0.000 0.000 0.260 35 V C 1.685 177.780 176.094 0.001 0.000 1.099 35 V CA 0.975 63.275 62.300 -0.000 0.000 1.122 35 V CB -2.041 29.780 31.823 -0.002 0.000 0.708 35 V HN 1.205 nan 8.190 nan 0.000 0.490 36 G N 0.498 109.297 108.800 -0.001 0.000 2.508 36 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.220 36 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.220 36 G C 0.874 175.775 174.900 0.002 0.000 1.287 36 G CA 0.603 45.703 45.100 0.001 0.000 0.916 36 G HN 0.833 nan 8.290 nan 0.000 0.574 37 S N 0.080 115.784 115.700 0.006 0.000 2.423 37 S HA 0.164 4.634 4.470 -0.000 0.000 0.231 37 S C 2.532 177.147 174.600 0.026 0.000 1.014 37 S CA 1.864 60.071 58.200 0.011 0.000 0.965 37 S CB -0.570 62.636 63.200 0.011 0.000 0.785 37 S HN 2.200 nan 8.310 nan 0.000 0.495 38 G N 0.929 109.749 108.800 0.033 0.000 2.448 38 G HA2 0.108 4.068 3.960 -0.000 0.000 0.219 38 G HA3 0.108 4.068 3.960 -0.000 0.000 0.219 38 G C 1.303 176.221 174.900 0.030 0.000 1.127 38 G CA 0.624 45.766 45.100 0.070 0.000 0.766 38 G HN 0.657 nan 8.290 nan 0.000 0.552 39 G N 0.645 109.438 108.800 -0.013 0.000 2.441 39 G HA2 0.007 3.967 3.960 -0.000 0.000 0.212 39 G HA3 0.007 3.967 3.960 -0.000 0.000 0.212 39 G C 1.756 176.616 174.900 -0.068 0.000 1.164 39 G CA 0.340 45.407 45.100 -0.056 0.000 0.811 39 G HN 0.386 nan 8.290 nan 0.000 0.535 40 L N 1.240 122.442 121.223 -0.035 0.000 2.043 40 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 40 L C 3.155 180.000 176.870 -0.043 0.000 1.075 40 L CA 1.415 56.235 54.840 -0.034 0.000 0.752 40 L CB -0.454 41.596 42.059 -0.014 0.000 0.891 40 L HN 0.174 nan 8.230 nan 0.000 0.432 41 S N 0.001 115.696 115.700 -0.009 0.000 2.368 41 S HA -0.169 4.301 4.470 -0.000 0.000 0.225 41 S C 1.860 176.394 174.600 -0.111 0.000 1.030 41 S CA 1.165 59.388 58.200 0.039 0.000 0.999 41 S CB -0.377 62.943 63.200 0.199 0.000 0.844 41 S HN 0.241 nan 8.310 nan 0.000 0.459 42 L N 2.002 122.992 121.223 -0.387 0.000 2.046 42 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 42 L C 1.960 178.619 176.870 -0.351 0.000 1.077 42 L CA 1.483 55.900 54.840 -0.704 0.000 0.747 42 L CB -0.711 40.877 42.059 -0.785 0.000 0.896 42 L HN 0.277 nan 8.230 nan 0.000 0.432 43 L N -0.790 120.305 121.223 -0.214 0.000 1.989 43 L HA -0.261 4.079 4.340 -0.000 0.000 0.211 43 L C 2.695 179.463 176.870 -0.170 0.000 1.071 43 L CA 1.512 56.260 54.840 -0.155 0.000 0.749 43 L CB -1.053 40.952 42.059 -0.090 0.000 0.890 43 L HN 0.380 nan 8.230 nan 0.000 0.431 44 A N -0.008 122.738 122.820 -0.124 0.000 1.917 44 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 44 A C 2.512 180.017 177.584 -0.132 0.000 1.182 44 A CA 2.014 53.995 52.037 -0.094 0.000 0.633 44 A CB -0.893 18.083 19.000 -0.040 0.000 0.819 44 A HN 0.460 nan 8.150 nan 0.000 0.448 45 A N -0.350 122.371 122.820 -0.164 0.000 1.986 45 A HA 0.086 4.406 4.320 -0.000 0.000 0.220 45 A C 2.372 179.677 177.584 -0.465 0.000 1.171 45 A CA 2.126 54.055 52.037 -0.180 0.000 0.640 45 A CB -0.856 18.094 19.000 -0.082 0.000 0.811 45 A HN 1.192 nan 8.150 nan 0.000 0.451 46 A N -1.588 120.806 122.820 -0.709 0.000 2.119 46 A HA 0.379 4.699 4.320 -0.000 0.000 0.217 46 A C 2.094 179.473 177.584 -0.341 0.000 1.153 46 A CA 1.465 52.948 52.037 -0.923 0.000 0.692 46 A CB -1.172 17.434 19.000 -0.655 0.000 0.799 46 A HN 1.955 nan 8.150 nan 0.000 0.458 47 G N -0.370 108.301 108.800 -0.214 0.000 2.596 47 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.304 47 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.304 47 G C 0.847 175.706 174.900 -0.068 0.000 1.189 47 G CA 0.829 45.871 45.100 -0.097 0.000 0.986 47 G HN 0.522 nan 8.290 nan 0.000 0.548 48 R N 1.453 121.933 120.500 -0.033 0.000 2.334 48 R HA 0.300 4.640 4.340 -0.000 0.000 0.216 48 R C 0.985 177.283 176.300 -0.004 0.000 0.905 48 R CA 0.301 56.391 56.100 -0.017 0.000 1.064 48 R CB 0.187 30.483 30.300 -0.006 0.000 1.046 48 R HN 0.623 nan 8.270 nan 0.000 0.508 49 E N 0.947 121.150 120.200 0.005 0.000 2.404 49 E HA 0.004 4.354 4.350 -0.000 0.000 0.261 49 E C -0.111 176.499 176.600 0.018 0.000 1.074 49 E CA -0.061 56.358 56.400 0.032 0.000 0.917 49 E CB 0.806 30.557 29.700 0.085 0.000 0.965 49 E HN 0.092 nan 8.360 nan 0.000 0.433 50 S N 2.061 117.781 115.700 0.034 0.000 2.568 50 S HA -0.059 4.411 4.470 -0.000 0.000 0.282 50 S C 1.044 175.688 174.600 0.073 0.000 1.338 50 S CA -0.522 57.700 58.200 0.038 0.000 1.045 50 S CB 0.664 63.888 63.200 0.041 0.000 0.873 50 S HN 0.581 nan 8.310 nan 0.000 0.516 51 I N 2.440 123.046 120.570 0.061 0.000 2.454 51 I HA -0.065 4.105 4.170 -0.000 0.000 0.254 51 I C 2.249 178.461 176.117 0.158 0.000 1.156 51 I CA 1.608 62.974 61.300 0.110 0.000 1.433 51 I CB -0.585 37.450 38.000 0.058 0.000 1.082 51 I HN 0.960 nan 8.210 nan 0.000 0.432 52 K N 0.544 121.009 120.400 0.108 0.000 2.001 52 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 52 K C 2.195 178.850 176.600 0.092 0.000 1.048 52 K CA 1.451 57.794 56.287 0.094 0.000 0.932 52 K CB -0.375 32.173 32.500 0.079 0.000 0.715 52 K HN 0.348 nan 8.250 nan 0.000 0.437 53 A N 0.412 123.288 122.820 0.094 0.000 1.917 53 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 53 A C 2.139 179.789 177.584 0.110 0.000 1.182 53 A CA 1.815 53.903 52.037 0.085 0.000 0.633 53 A CB -1.026 18.021 19.000 0.078 0.000 0.819 53 A HN 0.641 nan 8.150 nan 0.000 0.448 54 Y N 0.230 120.540 120.300 0.016 0.000 2.133 54 Y HA -0.086 4.463 4.550 -0.001 0.000 0.287 54 Y C 1.974 177.885 175.900 0.020 0.000 1.134 54 Y CA 1.841 59.952 58.100 0.019 0.000 1.133 54 Y CB -0.350 38.129 38.460 0.031 0.000 0.987 54 Y HN 0.195 nan 8.280 nan 0.000 0.502 55 L N 0.129 121.365 121.223 0.022 0.000 2.093 55 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 55 L C 2.560 179.374 176.870 -0.094 0.000 1.085 55 L CA 1.449 56.244 54.840 -0.075 0.000 0.755 55 L CB -0.545 41.561 42.059 0.079 0.000 0.904 55 L HN 0.131 nan 8.230 nan 0.000 0.435 56 K N 0.548 120.925 120.400 -0.038 0.000 2.074 56 K HA -0.285 4.035 4.320 -0.000 0.000 0.209 56 K C 2.210 178.761 176.600 -0.082 0.000 1.048 56 K CA 1.836 58.099 56.287 -0.039 0.000 0.926 56 K CB -0.007 32.489 32.500 -0.007 0.000 0.713 56 K HN 0.083 nan 8.250 nan 0.000 0.444 57 K N 0.608 120.940 120.400 -0.113 0.000 2.097 57 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 57 K C 1.779 178.252 176.600 -0.212 0.000 1.050 57 K CA 1.292 57.497 56.287 -0.137 0.000 0.938 57 K CB 0.177 32.608 32.500 -0.115 0.000 0.718 57 K HN 0.089 nan 8.250 nan 0.000 0.442 58 E N 0.481 120.485 120.200 -0.326 0.000 2.110 58 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 58 E C 2.044 178.490 176.600 -0.256 0.000 0.988 58 E CA 1.205 57.366 56.400 -0.397 0.000 0.804 58 E CB -0.066 29.289 29.700 -0.575 0.000 0.745 58 E HN 0.439 nan 8.360 nan 0.000 0.458 59 I N 0.924 121.395 120.570 -0.164 0.000 2.353 59 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 59 I C 2.601 178.665 176.117 -0.089 0.000 1.119 59 I CA 0.763 62.005 61.300 -0.098 0.000 1.417 59 I CB -0.131 37.837 38.000 -0.054 0.000 1.078 59 I HN -0.021 nan 8.210 nan 0.000 0.421 60 K N 1.428 121.773 120.400 -0.091 0.000 2.113 60 K HA -0.271 4.049 4.320 -0.000 0.000 0.208 60 K C 2.178 178.730 176.600 -0.081 0.000 1.047 60 K CA 1.823 58.066 56.287 -0.074 0.000 0.928 60 K CB 0.005 32.465 32.500 -0.067 0.000 0.716 60 K HN 0.313 nan 8.250 nan 0.000 0.446 61 K N 0.277 120.609 120.400 -0.114 0.000 2.168 61 K HA -0.052 4.267 4.320 -0.000 0.000 0.201 61 K C 1.242 177.776 176.600 -0.111 0.000 1.049 61 K CA 0.888 57.107 56.287 -0.112 0.000 0.974 61 K CB 0.214 32.631 32.500 -0.137 0.000 0.792 61 K HN -0.025 nan 8.250 nan 0.000 0.463 62 K N 0.170 120.489 120.400 -0.135 0.000 2.354 62 K HA 0.236 4.556 4.320 -0.000 0.000 0.194 62 K C 0.178 176.738 176.600 -0.067 0.000 1.045 62 K CA 0.285 56.507 56.287 -0.109 0.000 1.026 62 K CB 1.038 33.448 32.500 -0.149 0.000 0.866 62 K HN 0.350 nan 8.250 nan 0.000 0.530 63 G N 3.199 111.960 108.800 -0.065 0.000 2.731 63 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.686 63 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.686 63 G C 0.366 175.255 174.900 -0.019 0.000 1.395 63 G CA 0.031 45.109 45.100 -0.037 0.000 0.870 63 G HN 0.290 nan 8.290 nan 0.000 0.591 64 K N 0.930 121.327 120.400 -0.006 0.000 2.089 64 K HA -0.207 4.112 4.320 -0.000 0.000 0.210 64 K C 2.314 178.933 176.600 0.032 0.000 1.048 64 K CA 1.963 58.258 56.287 0.013 0.000 0.926 64 K CB -0.110 32.398 32.500 0.013 0.000 0.714 64 K HN 0.492 nan 8.250 nan 0.000 0.448 65 R N 0.281 120.797 120.500 0.026 0.000 2.073 65 R HA -0.077 4.263 4.340 -0.000 0.000 0.234 65 R C 2.420 178.754 176.300 0.057 0.000 1.134 65 R CA 1.666 57.788 56.100 0.037 0.000 0.952 65 R CB -0.450 29.865 30.300 0.025 0.000 0.850 65 R HN 0.461 nan 8.270 nan 0.000 0.433 66 A N -0.284 122.564 122.820 0.047 0.000 1.969 66 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 66 A C 2.184 179.851 177.584 0.138 0.000 1.169 66 A CA 1.363 53.440 52.037 0.067 0.000 0.635 66 A CB -0.322 18.688 19.000 0.018 0.000 0.810 66 A HN 0.197 nan 8.150 nan 0.000 0.445 67 V N 0.240 120.223 119.914 0.115 0.000 2.427 67 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 67 V C 2.361 178.646 176.094 0.317 0.000 1.051 67 V CA 1.839 64.284 62.300 0.241 0.000 1.048 67 V CB -0.745 31.152 31.823 0.125 0.000 0.666 67 V HN 0.565 nan 8.190 nan 0.000 0.456 68 I N 0.670 121.350 120.570 0.182 0.000 2.179 68 I HA -0.240 3.929 4.170 -0.000 0.000 0.242 68 I C 2.692 178.897 176.117 0.148 0.000 1.088 68 I CA 1.577 62.962 61.300 0.143 0.000 1.357 68 I CB -0.565 37.487 38.000 0.086 0.000 1.051 68 I HN 0.294 nan 8.210 nan 0.000 0.409 69 A N 0.257 123.168 122.820 0.152 0.000 1.933 69 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 69 A C 1.204 178.896 177.584 0.181 0.000 1.175 69 A CA 0.729 52.845 52.037 0.133 0.000 0.628 69 A CB -0.788 18.279 19.000 0.112 0.000 0.814 69 A HN 0.570 nan 8.150 nan 0.000 0.444 70 W N 0.000 121.335 121.300 0.058 0.000 2.388 70 W HA 0.000 4.662 4.660 0.003 0.000 0.303 70 W CA 0.000 57.395 57.345 0.083 0.000 1.226 70 W CB 0.000 29.513 29.460 0.089 0.000 1.126 70 W HN 0.000 nan 8.180 nan 0.000 0.535