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_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 0.000 176.305 176.300 0.009 0.000 0.000 1 M CA 0.000 55.324 55.300 0.040 0.000 0.000 1 M CB 0.000 32.684 32.600 0.140 0.000 0.000 2 A N 1.085 123.912 122.820 0.012 0.000 1.872 2 A HA -0.093 4.223 4.320 -0.006 0.000 0.214 2 A C 1.879 179.421 177.584 -0.070 0.000 1.187 2 A CA 2.199 54.230 52.037 -0.009 0.000 0.614 2 A CB -0.435 18.573 19.000 0.013 0.000 0.826 2 A HN 0.439 nan 8.150 nan 0.000 0.442 3 K N -0.649 119.694 120.400 -0.096 0.000 2.062 3 K HA -0.120 4.196 4.320 -0.006 0.000 0.205 3 K C 1.664 178.105 176.600 -0.264 0.000 1.051 3 K CA 1.481 57.693 56.287 -0.126 0.000 0.941 3 K CB -0.041 32.421 32.500 -0.063 0.000 0.719 3 K HN 0.369 nan 8.250 nan 0.000 0.440 4 E N -0.648 119.244 120.200 -0.514 0.000 2.190 4 E HA -0.052 4.294 4.350 -0.006 0.000 0.191 4 E C 1.302 177.280 176.600 -1.038 0.000 0.978 4 E CA 0.886 56.742 56.400 -0.907 0.000 0.839 4 E CB 0.209 28.997 29.700 -1.520 0.000 0.787 4 E HN 0.389 nan 8.360 nan 0.000 0.473 5 F N -0.891 118.889 119.950 -0.284 0.000 2.784 5 F HA 0.338 4.861 4.527 -0.007 0.000 0.323 5 F C 1.360 177.084 175.800 -0.126 0.000 1.085 5 F CA 0.173 58.052 58.000 -0.201 0.000 1.196 5 F CB 0.922 39.780 39.000 -0.237 0.000 1.053 5 F HN 0.034 nan 8.300 nan 0.000 0.578 6 G N 2.024 110.829 108.800 0.009 0.000 2.147 6 G HA2 -0.305 3.651 3.960 -0.006 0.000 0.244 6 G HA3 -0.305 3.651 3.960 -0.006 0.000 0.244 6 G C 0.034 174.950 174.900 0.026 0.000 1.005 6 G CA -0.141 44.963 45.100 0.007 0.000 0.713 6 G HN 0.328 nan 8.290 nan 0.000 0.515 7 I N 1.746 122.342 120.570 0.043 0.000 2.352 7 I HA 0.260 4.426 4.170 -0.006 0.000 0.290 7 I C -1.651 174.482 176.117 0.026 0.000 1.036 7 I CA -2.242 59.077 61.300 0.032 0.000 1.336 7 I CB 1.096 39.116 38.000 0.033 0.000 1.407 7 I HN -0.106 nan 8.210 nan 0.000 0.497 8 P HA 0.046 nan 4.420 nan 0.000 0.269 8 P C 0.453 177.767 177.300 0.023 0.000 1.209 8 P CA -0.155 62.955 63.100 0.017 0.000 0.776 8 P CB 0.907 32.614 31.700 0.012 0.000 0.876 9 A N 3.324 126.158 122.820 0.024 0.000 1.917 9 A HA -0.221 4.096 4.320 -0.006 0.000 0.219 9 A C 2.151 179.749 177.584 0.023 0.000 1.182 9 A CA 2.354 54.409 52.037 0.029 0.000 0.633 9 A CB -1.682 17.333 19.000 0.026 0.000 0.819 9 A HN 0.568 nan 8.150 nan 0.000 0.448 10 A N -0.834 121.996 122.820 0.017 0.000 1.940 10 A HA -0.000 4.316 4.320 -0.006 0.000 0.219 10 A C 2.213 179.805 177.584 0.012 0.000 1.176 10 A CA 1.934 53.979 52.037 0.012 0.000 0.631 10 A CB -0.726 18.278 19.000 0.008 0.000 0.814 10 A HN 0.429 nan 8.150 nan 0.000 0.446 11 V N -0.664 119.258 119.914 0.014 0.000 2.446 11 V HA -0.087 4.030 4.120 -0.006 0.000 0.244 11 V C 2.998 179.103 176.094 0.019 0.000 1.039 11 V CA 1.503 63.811 62.300 0.012 0.000 1.045 11 V CB -1.077 30.752 31.823 0.010 0.000 0.681 11 V HN 0.588 nan 8.190 nan 0.000 0.459 12 A N 0.889 123.726 122.820 0.029 0.000 1.877 12 A HA -0.114 4.202 4.320 -0.006 0.000 0.216 12 A C 2.406 180.016 177.584 0.044 0.000 1.186 12 A CA 2.078 54.141 52.037 0.044 0.000 0.620 12 A CB -1.299 17.738 19.000 0.062 0.000 0.822 12 A HN 0.516 nan 8.150 nan 0.000 0.443 13 G N -1.355 107.466 108.800 0.036 0.000 2.422 13 G HA2 -0.134 3.822 3.960 -0.006 0.000 0.218 13 G HA3 -0.134 3.822 3.960 -0.006 0.000 0.218 13 G C 1.550 176.462 174.900 0.019 0.000 1.146 13 G CA 1.629 46.746 45.100 0.029 0.000 0.769 13 G HN 0.434 nan 8.290 nan 0.000 0.547 14 T N 0.791 115.353 114.554 0.014 0.000 2.746 14 T HA -0.115 4.231 4.350 -0.006 0.000 0.267 14 T C 2.551 177.256 174.700 0.008 0.000 1.039 14 T CA 1.245 63.349 62.100 0.005 0.000 1.142 14 T CB -0.254 68.615 68.868 0.001 0.000 0.866 14 T HN 0.064 nan 8.240 nan 0.000 0.444 15 V N 1.572 121.496 119.914 0.016 0.000 2.343 15 V HA -0.108 4.008 4.120 -0.006 0.000 0.247 15 V C 2.464 178.574 176.094 0.027 0.000 1.051 15 V CA 1.465 63.778 62.300 0.022 0.000 1.036 15 V CB -0.629 31.211 31.823 0.028 0.000 0.654 15 V HN 0.461 nan 8.190 nan 0.000 0.451 16 L N 0.054 121.297 121.223 0.033 0.000 2.201 16 L HA -0.125 4.211 4.340 -0.006 0.000 0.212 16 L C 2.345 179.227 176.870 0.019 0.000 1.105 16 L CA 1.138 55.997 54.840 0.032 0.000 0.775 16 L CB -0.716 41.366 42.059 0.039 0.000 0.913 16 L HN 0.385 nan 8.230 nan 0.000 0.440 17 N N -0.176 118.531 118.700 0.012 0.000 2.244 17 N HA -0.114 4.622 4.740 -0.006 0.000 0.183 17 N C 1.903 177.412 175.510 -0.002 0.000 1.016 17 N CA 0.943 53.995 53.050 0.003 0.000 0.866 17 N CB -0.261 38.224 38.487 -0.003 0.000 0.980 17 N HN 0.085 nan 8.380 nan 0.000 0.430 18 V N 0.532 120.446 119.914 -0.001 0.000 2.343 18 V HA -0.157 3.959 4.120 -0.006 0.000 0.247 18 V C 2.388 178.490 176.094 0.013 0.000 1.051 18 V CA 1.066 63.363 62.300 -0.005 0.000 1.036 18 V CB -0.492 31.328 31.823 -0.005 0.000 0.654 18 V HN 0.050 nan 8.190 nan 0.000 0.451 19 V N 0.072 120.000 119.914 0.023 0.000 2.255 19 V HA -0.297 3.819 4.120 -0.006 0.000 0.247 19 V C 2.430 178.537 176.094 0.022 0.000 1.051 19 V CA 2.272 64.591 62.300 0.030 0.000 1.018 19 V CB -0.687 31.155 31.823 0.032 0.000 0.641 19 V HN 0.628 nan 8.190 nan 0.000 0.445 20 E N 0.172 120.380 120.200 0.013 0.000 2.204 20 E HA -0.123 4.223 4.350 -0.006 0.000 0.194 20 E C 2.033 178.637 176.600 0.008 0.000 0.989 20 E CA 1.152 57.557 56.400 0.008 0.000 0.824 20 E CB -0.244 29.458 29.700 0.003 0.000 0.756 20 E HN 0.602 nan 8.360 nan 0.000 0.477 21 A N 0.442 123.265 122.820 0.005 0.000 2.238 21 A HA 0.256 4.572 4.320 -0.006 0.000 0.208 21 A C 1.629 179.220 177.584 0.013 0.000 1.177 21 A CA 0.673 52.711 52.037 0.001 0.000 0.804 21 A CB -0.286 18.706 19.000 -0.014 0.000 0.823 21 A HN 0.293 nan 8.150 nan 0.000 0.482 22 G N -1.040 107.776 108.800 0.027 0.000 2.198 22 G HA2 -0.060 3.896 3.960 -0.006 0.000 0.260 22 G HA3 -0.060 3.896 3.960 -0.006 0.000 0.260 22 G C 0.746 175.691 174.900 0.075 0.000 1.025 22 G CA 0.485 45.614 45.100 0.049 0.000 0.769 22 G HN 1.311 nan 8.290 nan 0.000 0.507 23 G N -1.499 107.332 108.800 0.052 0.000 2.683 23 G HA2 0.355 4.311 3.960 -0.006 0.000 0.260 23 G HA3 0.355 4.311 3.960 -0.006 0.000 0.260 23 G C 0.453 175.471 174.900 0.196 0.000 1.238 23 G CA -0.331 44.797 45.100 0.047 0.000 0.934 23 G HN 0.326 nan 8.290 nan 0.000 0.534 24 W N -0.335 120.969 121.300 0.007 0.000 2.181 24 W HA 0.258 4.914 4.660 -0.007 0.000 0.335 24 W C 1.403 177.927 176.519 0.008 0.000 1.310 24 W CA -1.124 56.225 57.345 0.006 0.000 1.226 24 W CB 0.042 29.505 29.460 0.004 0.000 1.155 24 W HN 0.154 nan 8.180 nan 0.000 0.565 25 V N 2.413 122.461 119.914 0.225 0.000 2.392 25 V HA -0.325 3.792 4.120 -0.006 0.000 0.249 25 V C 2.293 178.469 176.094 0.136 0.000 1.059 25 V CA 2.867 65.246 62.300 0.132 0.000 1.051 25 V CB -1.337 30.528 31.823 0.070 0.000 0.658 25 V HN 0.781 nan 8.190 nan 0.000 0.455 26 T N -3.474 111.184 114.554 0.173 0.000 2.962 26 T HA -0.170 4.176 4.350 -0.006 0.000 0.270 26 T C 1.727 176.532 174.700 0.176 0.000 1.088 26 T CA 1.726 63.918 62.100 0.154 0.000 1.127 26 T CB -0.508 68.445 68.868 0.142 0.000 0.883 26 T HN 0.456 nan 8.240 nan 0.000 0.493 27 T N 2.125 116.814 114.554 0.225 0.000 2.770 27 T HA 0.158 4.504 4.350 -0.006 0.000 0.263 27 T C 1.887 176.629 174.700 0.069 0.000 1.039 27 T CA 1.104 63.273 62.100 0.116 0.000 1.142 27 T CB -0.392 68.499 68.868 0.039 0.000 0.868 27 T HN 0.388 nan 8.240 nan 0.000 0.435 28 I N 0.907 121.523 120.570 0.077 0.000 2.179 28 I HA -0.159 4.007 4.170 -0.006 0.000 0.242 28 I C 2.461 178.601 176.117 0.039 0.000 1.088 28 I CA 0.908 62.239 61.300 0.051 0.000 1.357 28 I CB -0.484 37.552 38.000 0.060 0.000 1.051 28 I HN 0.073 nan 8.210 nan 0.000 0.409 29 V N 0.899 120.841 119.914 0.048 0.000 2.343 29 V HA -0.288 3.828 4.120 -0.006 0.000 0.247 29 V C 2.659 178.767 176.094 0.024 0.000 1.051 29 V CA 2.307 64.624 62.300 0.029 0.000 1.036 29 V CB -0.850 30.991 31.823 0.031 0.000 0.654 29 V HN 0.632 nan 8.190 nan 0.000 0.451 30 S N -0.076 115.647 115.700 0.038 0.000 2.383 30 S HA -0.111 4.355 4.470 -0.006 0.000 0.227 30 S C 1.941 176.551 174.600 0.017 0.000 1.026 30 S CA 1.486 59.704 58.200 0.030 0.000 0.981 30 S CB -0.601 62.625 63.200 0.044 0.000 0.818 30 S HN 0.534 nan 8.310 nan 0.000 0.472 31 I N 1.408 121.987 120.570 0.015 0.000 2.202 31 I HA -0.112 4.054 4.170 -0.006 0.000 0.242 31 I C 2.431 178.548 176.117 -0.000 0.000 1.091 31 I CA 1.184 62.488 61.300 0.006 0.000 1.368 31 I CB -0.372 37.631 38.000 0.005 0.000 1.058 31 I HN 0.262 nan 8.210 nan 0.000 0.410 32 L N -0.164 121.056 121.223 -0.005 0.000 2.141 32 L HA -0.158 4.178 4.340 -0.006 0.000 0.209 32 L C 2.570 179.428 176.870 -0.020 0.000 1.094 32 L CA 1.250 56.077 54.840 -0.021 0.000 0.763 32 L CB -0.822 41.213 42.059 -0.039 0.000 0.908 32 L HN 0.245 nan 8.230 nan 0.000 0.437 33 T N -0.003 114.544 114.554 -0.011 0.000 2.788 33 T HA -0.153 4.193 4.350 -0.006 0.000 0.268 33 T C 1.973 176.670 174.700 -0.005 0.000 1.044 33 T CA 1.295 63.390 62.100 -0.009 0.000 1.139 33 T CB -0.158 68.709 68.868 -0.002 0.000 0.867 33 T HN 0.445 nan 8.240 nan 0.000 0.454 34 A N 0.724 123.543 122.820 -0.002 0.000 2.067 34 A HA 0.012 4.329 4.320 -0.006 0.000 0.219 34 A C 2.459 180.042 177.584 -0.002 0.000 1.158 34 A CA 0.877 52.913 52.037 -0.000 0.000 0.661 34 A CB -0.706 18.296 19.000 0.002 0.000 0.801 34 A HN 0.380 nan 8.150 nan 0.000 0.452 35 V N -1.184 118.727 119.914 -0.004 0.000 2.667 35 V HA 0.239 4.355 4.120 -0.006 0.000 0.252 35 V C 1.648 177.740 176.094 -0.002 0.000 1.065 35 V CA 1.269 63.567 62.300 -0.003 0.000 1.083 35 V CB -1.280 30.540 31.823 -0.006 0.000 0.692 35 V HN 1.126 nan 8.190 nan 0.000 0.468 36 G N -0.609 108.188 108.800 -0.005 0.000 2.445 36 G HA2 -0.276 3.680 3.960 -0.006 0.000 0.212 36 G HA3 -0.276 3.680 3.960 -0.006 0.000 0.212 36 G C 0.821 175.719 174.900 -0.004 0.000 1.217 36 G CA 0.437 45.536 45.100 -0.003 0.000 1.002 36 G HN 0.254 nan 8.290 nan 0.000 0.574 37 S N 0.021 115.723 115.700 0.002 0.000 2.381 37 S HA -0.124 4.342 4.470 -0.006 0.000 0.230 37 S C 2.622 177.232 174.600 0.016 0.000 1.052 37 S CA 3.070 61.275 58.200 0.007 0.000 1.068 37 S CB -1.084 62.123 63.200 0.012 0.000 0.918 37 S HN 2.074 nan 8.310 nan 0.000 0.448 38 G N -0.086 108.730 108.800 0.026 0.000 2.422 38 G HA2 -0.002 3.954 3.960 -0.006 0.000 0.218 38 G HA3 -0.002 3.954 3.960 -0.006 0.000 0.218 38 G C 1.456 176.350 174.900 -0.010 0.000 1.146 38 G CA 0.926 46.062 45.100 0.059 0.000 0.769 38 G HN 0.649 nan 8.290 nan 0.000 0.547 39 G N 0.986 109.763 108.800 -0.039 0.000 2.404 39 G HA2 -0.134 3.822 3.960 -0.006 0.000 0.215 39 G HA3 -0.134 3.822 3.960 -0.006 0.000 0.215 39 G C 1.791 176.626 174.900 -0.108 0.000 1.174 39 G CA 0.696 45.745 45.100 -0.085 0.000 0.780 39 G HN 0.414 nan 8.290 nan 0.000 0.537 40 L N 0.771 121.957 121.223 -0.062 0.000 2.083 40 L HA -0.099 4.237 4.340 -0.006 0.000 0.209 40 L C 3.166 179.992 176.870 -0.074 0.000 1.083 40 L CA 1.139 55.945 54.840 -0.056 0.000 0.752 40 L CB -0.480 41.563 42.059 -0.027 0.000 0.899 40 L HN 0.178 nan 8.230 nan 0.000 0.433 41 S N 0.196 115.863 115.700 -0.054 0.000 2.370 41 S HA -0.184 4.282 4.470 -0.006 0.000 0.226 41 S C 1.847 176.320 174.600 -0.213 0.000 1.033 41 S CA 1.418 59.611 58.200 -0.013 0.000 1.011 41 S CB -0.318 62.990 63.200 0.181 0.000 0.852 41 S HN 0.272 nan 8.310 nan 0.000 0.457 42 L N 1.791 122.657 121.223 -0.596 0.000 2.093 42 L HA 0.062 4.399 4.340 -0.006 0.000 0.208 42 L C 1.885 178.533 176.870 -0.370 0.000 1.085 42 L CA 1.508 55.784 54.840 -0.940 0.000 0.755 42 L CB -0.698 40.744 42.059 -1.028 0.000 0.904 42 L HN 0.280 nan 8.230 nan 0.000 0.435 43 L N -0.539 120.546 121.223 -0.229 0.000 2.083 43 L HA -0.192 4.144 4.340 -0.006 0.000 0.209 43 L C 2.633 179.422 176.870 -0.136 0.000 1.083 43 L CA 1.231 55.991 54.840 -0.133 0.000 0.752 43 L CB -0.878 41.131 42.059 -0.085 0.000 0.899 43 L HN 0.393 nan 8.230 nan 0.000 0.433 44 A N -0.184 122.563 122.820 -0.122 0.000 1.930 44 A HA -0.080 4.236 4.320 -0.006 0.000 0.217 44 A C 2.498 180.009 177.584 -0.121 0.000 1.175 44 A CA 1.377 53.359 52.037 -0.091 0.000 0.627 44 A CB -0.589 18.386 19.000 -0.043 0.000 0.815 44 A HN 0.383 nan 8.150 nan 0.000 0.443 45 A N -0.110 122.626 122.820 -0.140 0.000 2.070 45 A HA 0.185 4.501 4.320 -0.006 0.000 0.220 45 A C 2.327 179.592 177.584 -0.531 0.000 1.159 45 A CA 1.718 53.672 52.037 -0.139 0.000 0.656 45 A CB -0.760 18.306 19.000 0.109 0.000 0.800 45 A HN 1.025 nan 8.150 nan 0.000 0.453 46 A N -1.296 121.131 122.820 -0.655 0.000 2.067 46 A HA 0.342 4.658 4.320 -0.006 0.000 0.219 46 A C 2.110 179.449 177.584 -0.408 0.000 1.158 46 A CA 1.634 53.163 52.037 -0.848 0.000 0.661 46 A CB -1.151 17.638 19.000 -0.352 0.000 0.801 46 A HN 1.956 nan 8.150 nan 0.000 0.452 47 G N -0.668 107.984 108.800 -0.246 0.000 2.565 47 G HA2 -0.377 3.579 3.960 -0.006 0.000 0.295 47 G HA3 -0.377 3.579 3.960 -0.006 0.000 0.295 47 G C 0.787 175.636 174.900 -0.084 0.000 1.165 47 G CA 0.622 45.647 45.100 -0.126 0.000 0.977 47 G HN 0.531 nan 8.290 nan 0.000 0.546 48 R N 1.455 121.923 120.500 -0.052 0.000 2.334 48 R HA 0.253 4.589 4.340 -0.006 0.000 0.216 48 R C 0.638 176.929 176.300 -0.015 0.000 0.905 48 R CA 0.148 56.231 56.100 -0.029 0.000 1.064 48 R CB 0.232 30.523 30.300 -0.015 0.000 1.046 48 R HN 0.587 nan 8.270 nan 0.000 0.508 49 E N 1.026 121.215 120.200 -0.017 0.000 2.343 49 E HA 0.066 4.412 4.350 -0.006 0.000 0.269 49 E C -0.166 176.446 176.600 0.020 0.000 1.047 49 E CA -0.225 56.188 56.400 0.022 0.000 0.874 49 E CB 1.323 31.067 29.700 0.072 0.000 1.033 49 E HN 0.055 nan 8.360 nan 0.000 0.409 50 S N 1.841 117.565 115.700 0.041 0.000 2.579 50 S HA -0.013 4.453 4.470 -0.006 0.000 0.275 50 S C 1.069 175.719 174.600 0.082 0.000 1.345 50 S CA -0.564 57.662 58.200 0.043 0.000 1.031 50 S CB 0.717 63.943 63.200 0.043 0.000 0.892 50 S HN 0.591 nan 8.310 nan 0.000 0.529 51 I N 2.071 122.685 120.570 0.073 0.000 2.335 51 I HA -0.097 4.069 4.170 -0.006 0.000 0.251 51 I C 2.323 178.529 176.117 0.148 0.000 1.129 51 I CA 1.722 63.095 61.300 0.121 0.000 1.402 51 I CB -0.621 37.422 38.000 0.073 0.000 1.069 51 I HN 0.965 nan 8.210 nan 0.000 0.424 52 K N 0.430 120.892 120.400 0.103 0.000 2.057 52 K HA -0.140 4.176 4.320 -0.006 0.000 0.207 52 K C 2.124 178.776 176.600 0.087 0.000 1.049 52 K CA 1.444 57.785 56.287 0.089 0.000 0.931 52 K CB -0.302 32.244 32.500 0.076 0.000 0.714 52 K HN 0.393 nan 8.250 nan 0.000 0.440 53 A N 0.233 123.110 122.820 0.095 0.000 1.898 53 A HA -0.183 4.133 4.320 -0.006 0.000 0.216 53 A C 2.069 179.724 177.584 0.118 0.000 1.181 53 A CA 1.378 53.467 52.037 0.087 0.000 0.620 53 A CB -0.912 18.136 19.000 0.080 0.000 0.819 53 A HN 0.578 nan 8.150 nan 0.000 0.442 54 Y N 0.587 120.904 120.300 0.027 0.000 2.128 54 Y HA -0.171 4.376 4.550 -0.005 0.000 0.284 54 Y C 1.941 177.863 175.900 0.036 0.000 1.154 54 Y CA 1.893 60.014 58.100 0.035 0.000 1.149 54 Y CB -0.380 38.113 38.460 0.054 0.000 0.976 54 Y HN 0.213 nan 8.280 nan 0.000 0.505 55 L N -0.188 121.037 121.223 0.002 0.000 2.141 55 L HA -0.195 4.141 4.340 -0.006 0.000 0.209 55 L C 2.489 179.308 176.870 -0.086 0.000 1.094 55 L CA 1.320 56.112 54.840 -0.079 0.000 0.763 55 L CB -0.498 41.589 42.059 0.047 0.000 0.908 55 L HN 0.124 nan 8.230 nan 0.000 0.437 56 K N 0.352 120.731 120.400 -0.035 0.000 2.063 56 K HA -0.254 4.062 4.320 -0.006 0.000 0.208 56 K C 2.192 178.748 176.600 -0.073 0.000 1.048 56 K CA 1.557 57.823 56.287 -0.035 0.000 0.928 56 K CB -0.082 32.416 32.500 -0.004 0.000 0.713 56 K HN 0.169 nan 8.250 nan 0.000 0.442 57 K N 1.065 121.408 120.400 -0.094 0.000 2.026 57 K HA -0.175 4.141 4.320 -0.006 0.000 0.208 57 K C 1.826 178.310 176.600 -0.194 0.000 1.048 57 K CA 1.399 57.616 56.287 -0.118 0.000 0.929 57 K CB 0.128 32.572 32.500 -0.093 0.000 0.713 57 K HN 0.048 nan 8.250 nan 0.000 0.439 58 E N 0.855 120.869 120.200 -0.311 0.000 2.058 58 E HA -0.211 4.136 4.350 -0.006 0.000 0.194 58 E C 2.135 178.586 176.600 -0.248 0.000 0.997 58 E CA 1.350 57.515 56.400 -0.391 0.000 0.801 58 E CB -0.234 29.125 29.700 -0.568 0.000 0.746 58 E HN 0.462 nan 8.360 nan 0.000 0.450 59 I N 1.074 121.547 120.570 -0.162 0.000 2.226 59 I HA -0.269 3.897 4.170 -0.006 0.000 0.245 59 I C 2.698 178.762 176.117 -0.088 0.000 1.100 59 I CA 1.179 62.420 61.300 -0.099 0.000 1.374 59 I CB -0.278 37.688 38.000 -0.057 0.000 1.057 59 I HN 0.051 nan 8.210 nan 0.000 0.413 60 K N 2.031 122.379 120.400 -0.086 0.000 2.147 60 K HA -0.209 4.107 4.320 -0.006 0.000 0.205 60 K C 2.004 178.559 176.600 -0.075 0.000 1.049 60 K CA 1.628 57.875 56.287 -0.067 0.000 0.936 60 K CB 0.035 32.501 32.500 -0.057 0.000 0.722 60 K HN 0.394 nan 8.250 nan 0.000 0.446 61 K N -0.946 119.390 120.400 -0.106 0.000 2.361 61 K HA 0.063 4.379 4.320 -0.006 0.000 0.194 61 K C 1.225 177.757 176.600 -0.114 0.000 1.032 61 K CA 0.250 56.474 56.287 -0.105 0.000 1.048 61 K CB 0.544 32.972 32.500 -0.120 0.000 0.842 61 K HN -0.051 nan 8.250 nan 0.000 0.526 62 K N 0.055 120.380 120.400 -0.126 0.000 2.493 62 K HA 0.192 4.508 4.320 -0.006 0.000 0.201 62 K C -0.070 176.485 176.600 -0.074 0.000 1.355 62 K CA 0.425 56.642 56.287 -0.117 0.000 0.953 62 K CB 1.539 33.933 32.500 -0.177 0.000 1.316 62 K HN 0.288 nan 8.250 nan 0.000 0.522 63 G N 1.962 110.721 108.800 -0.068 0.000 2.675 63 G HA2 -0.212 3.744 3.960 -0.006 0.000 0.686 63 G HA3 -0.212 3.744 3.960 -0.006 0.000 0.686 63 G C -0.083 174.801 174.900 -0.027 0.000 1.215 63 G CA -0.130 44.946 45.100 -0.040 0.000 0.777 63 G HN 0.069 nan 8.290 nan 0.000 0.638 64 K N 0.141 120.535 120.400 -0.011 0.000 2.009 64 K HA -0.102 4.214 4.320 -0.006 0.000 0.210 64 K C 2.690 179.305 176.600 0.025 0.000 1.049 64 K CA 1.892 58.184 56.287 0.007 0.000 0.929 64 K CB -0.143 32.361 32.500 0.008 0.000 0.714 64 K HN 0.501 nan 8.250 nan 0.000 0.440 65 R N -0.090 120.422 120.500 0.020 0.000 2.083 65 R HA -0.169 4.168 4.340 -0.006 0.000 0.237 65 R C 2.100 178.429 176.300 0.047 0.000 1.137 65 R CA 1.638 57.757 56.100 0.031 0.000 0.951 65 R CB -0.319 29.994 30.300 0.020 0.000 0.851 65 R HN 0.287 nan 8.270 nan 0.000 0.434 66 A N -0.025 122.815 122.820 0.033 0.000 1.930 66 A HA -0.077 4.239 4.320 -0.006 0.000 0.217 66 A C 2.233 179.876 177.584 0.099 0.000 1.175 66 A CA 1.436 53.500 52.037 0.045 0.000 0.627 66 A CB -0.358 18.641 19.000 -0.001 0.000 0.815 66 A HN 0.235 nan 8.150 nan 0.000 0.443 67 V N 0.206 120.167 119.914 0.078 0.000 2.358 67 V HA -0.255 3.861 4.120 -0.006 0.000 0.246 67 V C 2.392 178.664 176.094 0.297 0.000 1.047 67 V CA 1.894 64.301 62.300 0.178 0.000 1.035 67 V CB -0.690 31.180 31.823 0.078 0.000 0.658 67 V HN 0.570 nan 8.190 nan 0.000 0.452 68 I N 0.575 121.249 120.570 0.173 0.000 2.163 68 I HA -0.282 3.885 4.170 -0.006 0.000 0.243 68 I C 2.669 178.878 176.117 0.154 0.000 1.085 68 I CA 1.643 63.031 61.300 0.146 0.000 1.347 68 I CB -0.555 37.497 38.000 0.087 0.000 1.044 68 I HN 0.304 nan 8.210 nan 0.000 0.408 69 A N 0.123 123.033 122.820 0.148 0.000 1.933 69 A HA -0.216 4.100 4.320 -0.006 0.000 0.218 69 A C 1.206 178.897 177.584 0.178 0.000 1.175 69 A CA 0.747 52.861 52.037 0.130 0.000 0.628 69 A CB -0.787 18.275 19.000 0.104 0.000 0.814 69 A HN 0.562 nan 8.150 nan 0.000 0.444 70 W N 0.000 121.320 121.300 0.033 0.000 2.388 70 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 70 W CA 0.000 57.367 57.345 0.038 0.000 1.226 70 W CB 0.000 29.488 29.460 0.046 0.000 1.126 70 W HN 0.000 nan 8.180 nan 0.000 0.535