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 1y51_1_C DATA FIRST_RESID 2 DATA SEQUENCE AEKTFKVVSD SGIHARPATI LVQTASKWNS EIQLEYNGKT VNLKSIMGVM DATA SEQUENCE SLGIPKGATI KITAEGADAA EAMAALTDTL AKEGLAE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.578 177.584 -0.010 0.000 1.274 2 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 2 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 3 E N 1.058 121.248 120.200 -0.017 0.000 2.331 3 E HA 0.658 5.008 4.350 0.000 0.000 0.275 3 E C -1.660 174.917 176.600 -0.039 0.000 0.895 3 E CA -0.450 55.944 56.400 -0.010 0.000 0.753 3 E CB 2.043 31.736 29.700 -0.012 0.000 1.216 3 E HN 0.729 nan 8.360 nan 0.000 0.434 4 K N 1.815 122.192 120.400 -0.038 0.000 2.543 4 K HA 0.397 4.717 4.320 0.000 0.000 0.255 4 K C -1.542 174.925 176.600 -0.223 0.000 0.934 4 K CA -0.439 55.734 56.287 -0.191 0.000 0.810 4 K CB 1.938 34.271 32.500 -0.279 0.000 1.315 4 K HN 0.425 nan 8.250 nan 0.000 0.433 5 T N 3.400 117.751 114.554 -0.338 0.000 2.829 5 T HA 0.595 4.945 4.350 0.000 0.000 0.282 5 T C -1.097 173.355 174.700 -0.413 0.000 0.990 5 T CA -0.235 61.747 62.100 -0.197 0.000 1.028 5 T CB 0.233 69.039 68.868 -0.105 0.000 0.951 5 T HN 0.303 nan 8.240 nan 0.000 0.460 6 F N 1.310 121.263 119.950 0.004 0.000 2.603 6 F HA 0.671 5.198 4.527 0.000 0.000 0.317 6 F C 0.069 175.871 175.800 0.003 0.000 1.066 6 F CA -1.326 56.674 58.000 -0.001 0.000 0.941 6 F CB 1.811 40.806 39.000 -0.008 0.000 1.291 6 F HN 0.232 nan 8.300 nan 0.000 0.472 7 K N 0.976 121.496 120.400 0.199 0.000 2.244 7 K HA 0.668 4.988 4.320 0.000 0.000 0.260 7 K C -1.617 175.036 176.600 0.089 0.000 0.951 7 K CA -0.463 55.891 56.287 0.112 0.000 0.826 7 K CB 1.517 34.059 32.500 0.071 0.000 1.108 7 K HN 0.442 nan 8.250 nan 0.000 0.433 8 V N 5.824 125.762 119.914 0.039 0.000 2.488 8 V HA 0.095 4.215 4.120 0.000 0.000 0.277 8 V C 0.852 176.942 176.094 -0.006 0.000 1.046 8 V CA -0.034 62.259 62.300 -0.011 0.000 0.986 8 V CB 1.002 32.783 31.823 -0.070 0.000 0.989 8 V HN 0.757 nan 8.190 nan 0.000 0.475 9 V N 1.543 121.451 119.914 -0.010 0.000 3.477 9 V HA 0.292 4.412 4.120 0.000 0.000 0.297 9 V C 0.914 177.001 176.094 -0.012 0.000 1.433 9 V CA 0.225 62.523 62.300 -0.003 0.000 1.052 9 V CB 0.574 32.402 31.823 0.009 0.000 0.895 9 V HN 0.684 nan 8.190 nan 0.000 0.438 10 S N 1.336 117.019 115.700 -0.028 0.000 2.531 10 S HA 0.114 4.584 4.470 0.000 0.000 0.279 10 S C 0.971 175.562 174.600 -0.015 0.000 1.305 10 S CA 0.093 58.277 58.200 -0.027 0.000 1.058 10 S CB 0.680 63.851 63.200 -0.047 0.000 0.899 10 S HN 0.511 nan 8.310 nan 0.000 0.493 11 D N 2.797 123.195 120.400 -0.003 0.000 2.158 11 D HA -0.110 4.530 4.640 0.000 0.000 0.197 11 D C 1.824 178.135 176.300 0.018 0.000 0.995 11 D CA 1.995 55.999 54.000 0.007 0.000 0.846 11 D CB -0.084 40.721 40.800 0.009 0.000 0.941 11 D HN 0.655 nan 8.370 nan 0.000 0.456 12 S N -1.373 114.343 115.700 0.027 0.000 2.557 12 S HA 0.459 4.929 4.470 0.000 0.000 0.223 12 S C 1.150 175.818 174.600 0.113 0.000 0.969 12 S CA 0.323 58.568 58.200 0.075 0.000 0.927 12 S CB 0.469 63.721 63.200 0.086 0.000 0.806 12 S HN 0.391 nan 8.310 nan 0.000 0.489 13 G N 1.819 110.612 108.800 -0.012 0.000 2.593 13 G HA2 -0.208 3.752 3.960 0.000 0.000 0.237 13 G HA3 -0.208 3.752 3.960 0.000 0.000 0.237 13 G C -0.565 174.143 174.900 -0.320 0.000 1.312 13 G CA -0.209 44.790 45.100 -0.168 0.000 0.896 13 G HN 0.602 nan 8.290 nan 0.000 0.574 14 I N 1.890 122.088 120.570 -0.620 0.000 2.359 14 I HA 0.592 4.762 4.170 0.000 0.000 0.284 14 I C 0.210 175.856 176.117 -0.784 0.000 1.018 14 I CA -0.443 60.549 61.300 -0.513 0.000 1.173 14 I CB 1.120 38.913 38.000 -0.345 0.000 1.326 14 I HN 0.621 nan 8.210 nan 0.000 0.462 15 H N 3.173 122.212 119.070 -0.052 0.000 2.933 15 H HA 0.712 5.268 4.556 0.000 0.000 0.310 15 H C 0.445 175.755 175.328 -0.030 0.000 1.351 15 H CA -0.137 55.888 56.048 -0.038 0.000 1.137 15 H CB 1.145 30.886 29.762 -0.034 0.000 1.853 15 H HN 0.673 nan 8.280 nan 0.000 0.539 16 A N 0.424 123.321 122.820 0.129 0.000 5.568 16 A HA -0.389 3.931 4.320 0.000 0.000 0.322 16 A C 1.762 179.363 177.584 0.028 0.000 1.802 16 A CA 2.132 54.204 52.037 0.058 0.000 0.727 16 A CB -1.358 17.672 19.000 0.050 0.000 1.362 16 A HN 0.886 nan 8.150 nan 0.000 0.396 17 R N 0.384 120.894 120.500 0.017 0.000 2.083 17 R HA -0.083 4.258 4.340 0.000 0.000 0.237 17 R C -0.648 175.649 176.300 -0.004 0.000 1.137 17 R CA 2.124 58.227 56.100 0.004 0.000 0.951 17 R CB -1.115 29.186 30.300 0.002 0.000 0.851 17 R HN 0.645 nan 8.270 nan 0.000 0.434 18 P HA -0.117 nan 4.420 nan 0.000 0.217 18 P C 0.810 178.088 177.300 -0.036 0.000 1.150 18 P CA 1.688 64.773 63.100 -0.025 0.000 0.832 18 P CB 0.007 31.687 31.700 -0.034 0.000 0.787 19 A N -0.827 121.973 122.820 -0.034 0.000 1.933 19 A HA -0.174 4.146 4.320 0.000 0.000 0.218 19 A C 2.223 179.794 177.584 -0.023 0.000 1.175 19 A CA 2.342 54.354 52.037 -0.041 0.000 0.628 19 A CB -1.908 17.073 19.000 -0.032 0.000 0.814 19 A HN 0.158 nan 8.150 nan 0.000 0.444 20 T N 0.356 114.904 114.554 -0.010 0.000 2.746 20 T HA -0.110 4.240 4.350 0.000 0.000 0.267 20 T C 1.781 176.475 174.700 -0.010 0.000 1.039 20 T CA 1.602 63.698 62.100 -0.007 0.000 1.142 20 T CB -0.404 68.462 68.868 -0.003 0.000 0.866 20 T HN 0.437 nan 8.240 nan 0.000 0.444 21 I N 0.457 121.019 120.570 -0.013 0.000 2.252 21 I HA -0.114 4.056 4.170 0.000 0.000 0.245 21 I C 2.291 178.401 176.117 -0.011 0.000 1.102 21 I CA 0.665 61.958 61.300 -0.012 0.000 1.385 21 I CB -0.331 37.661 38.000 -0.013 0.000 1.064 21 I HN 0.149 nan 8.210 nan 0.000 0.414 22 L N 0.527 121.737 121.223 -0.023 0.000 2.012 22 L HA -0.204 4.136 4.340 0.000 0.000 0.210 22 L C 2.459 179.328 176.870 -0.002 0.000 1.073 22 L CA 1.834 56.659 54.840 -0.025 0.000 0.748 22 L CB -0.480 41.544 42.059 -0.058 0.000 0.891 22 L HN -0.015 nan 8.230 nan 0.000 0.431 23 V N -0.560 119.352 119.914 -0.004 0.000 2.332 23 V HA -0.355 3.765 4.120 0.000 0.000 0.248 23 V C 2.549 178.650 176.094 0.011 0.000 1.055 23 V CA 2.142 64.446 62.300 0.007 0.000 1.038 23 V CB -0.686 31.139 31.823 0.002 0.000 0.651 23 V HN 0.580 nan 8.190 nan 0.000 0.450 24 Q N -0.739 119.061 119.800 -0.001 0.000 2.119 24 Q HA -0.157 4.183 4.340 0.000 0.000 0.201 24 Q C 2.371 178.362 176.000 -0.014 0.000 0.972 24 Q CA 1.861 57.655 55.803 -0.015 0.000 0.847 24 Q CB -0.310 28.416 28.738 -0.021 0.000 0.903 24 Q HN 0.631 nan 8.270 nan 0.000 0.433 25 T N 0.988 115.556 114.554 0.024 0.000 2.720 25 T HA -0.186 4.164 4.350 0.000 0.000 0.268 25 T C 1.898 176.709 174.700 0.186 0.000 1.037 25 T CA 1.322 63.478 62.100 0.093 0.000 1.144 25 T CB -0.267 68.674 68.868 0.122 0.000 0.864 25 T HN 0.398 nan 8.240 nan 0.000 0.444 26 A N 1.744 124.661 122.820 0.161 0.000 1.933 26 A HA -0.099 4.221 4.320 0.000 0.000 0.218 26 A C 2.530 180.220 177.584 0.175 0.000 1.175 26 A CA 2.098 54.275 52.037 0.233 0.000 0.628 26 A CB -0.848 18.226 19.000 0.124 0.000 0.814 26 A HN 0.606 nan 8.150 nan 0.000 0.444 27 S N -0.709 115.012 115.700 0.036 0.000 2.515 27 S HA -0.059 4.412 4.470 0.000 0.000 0.231 27 S C 1.680 176.200 174.600 -0.135 0.000 0.987 27 S CA 1.238 59.423 58.200 -0.024 0.000 0.936 27 S CB -0.283 62.898 63.200 -0.033 0.000 0.766 27 S HN 0.553 nan 8.310 nan 0.000 0.528 28 K N -0.242 119.962 120.400 -0.327 0.000 2.283 28 K HA 0.025 4.345 4.320 0.000 0.000 0.202 28 K C -0.531 175.617 176.600 -0.752 0.000 1.048 28 K CA 0.523 56.412 56.287 -0.664 0.000 0.948 28 K CB 0.069 31.860 32.500 -1.181 0.000 0.742 28 K HN 0.548 nan 8.250 nan 0.000 0.458 29 W N 0.577 121.878 121.300 0.002 0.000 2.551 29 W HA 0.280 4.940 4.660 0.000 0.000 0.330 29 W C 0.982 177.504 176.519 0.004 0.000 1.063 29 W CA -1.163 56.185 57.345 0.004 0.000 1.222 29 W CB 0.563 30.026 29.460 0.006 0.000 1.349 29 W HN -0.160 nan 8.180 nan 0.000 0.536 30 N N 0.722 119.564 118.700 0.236 0.000 2.223 30 N HA -0.103 4.637 4.740 0.000 0.000 0.185 30 N C 0.463 176.050 175.510 0.127 0.000 1.016 30 N CA 0.735 53.866 53.050 0.135 0.000 0.863 30 N CB -0.304 38.248 38.487 0.109 0.000 0.983 30 N HN 0.237 nan 8.380 nan 0.000 0.429 31 S N 1.381 117.177 115.700 0.159 0.000 2.563 31 S HA 0.016 4.486 4.470 0.000 0.000 0.284 31 S C 0.338 174.996 174.600 0.097 0.000 1.331 31 S CA -0.082 58.182 58.200 0.106 0.000 1.047 31 S CB 0.579 63.831 63.200 0.087 0.000 0.859 31 S HN 0.153 nan 8.310 nan 0.000 0.514 32 E N 1.268 121.507 120.200 0.065 0.000 2.338 32 E HA 0.474 4.824 4.350 0.000 0.000 0.272 32 E C -0.454 176.180 176.600 0.055 0.000 1.029 32 E CA 0.193 56.627 56.400 0.057 0.000 0.872 32 E CB 0.449 30.174 29.700 0.041 0.000 1.015 32 E HN 0.371 nan 8.360 nan 0.000 0.417 33 I N 2.484 123.089 120.570 0.059 0.000 2.619 33 I HA 0.269 4.439 4.170 0.000 0.000 0.292 33 I C -0.745 175.401 176.117 0.049 0.000 1.100 33 I CA -1.011 60.323 61.300 0.057 0.000 1.043 33 I CB 1.869 39.916 38.000 0.079 0.000 1.239 33 I HN 0.300 nan 8.210 nan 0.000 0.420 34 Q N 4.572 124.399 119.800 0.045 0.000 2.413 34 Q HA 0.737 5.077 4.340 0.000 0.000 0.276 34 Q C -1.397 174.633 176.000 0.050 0.000 1.099 34 Q CA -0.681 55.148 55.803 0.044 0.000 0.814 34 Q CB 3.023 31.785 28.738 0.040 0.000 1.379 34 Q HN 0.469 nan 8.270 nan 0.000 0.436 35 L N 0.867 122.119 121.223 0.049 0.000 2.362 35 L HA 0.602 4.942 4.340 0.000 0.000 0.275 35 L C -1.252 175.662 176.870 0.073 0.000 0.998 35 L CA -0.230 54.644 54.840 0.057 0.000 0.820 35 L CB 1.683 43.764 42.059 0.036 0.000 1.270 35 L HN 0.609 nan 8.230 nan 0.000 0.415 36 E N 4.082 124.338 120.200 0.093 0.000 2.210 36 E HA 0.287 4.637 4.350 0.000 0.000 0.266 36 E C -2.250 174.455 176.600 0.176 0.000 0.883 36 E CA -0.514 55.948 56.400 0.103 0.000 0.761 36 E CB 1.806 31.548 29.700 0.070 0.000 1.156 36 E HN 0.585 nan 8.360 nan 0.000 0.412 37 Y N 4.350 124.663 120.300 0.020 0.000 2.396 37 Y HA 0.249 4.799 4.550 0.000 0.000 0.332 37 Y C 0.080 175.990 175.900 0.017 0.000 1.034 37 Y CA -0.897 57.214 58.100 0.019 0.000 1.057 37 Y CB 0.935 39.403 38.460 0.013 0.000 1.220 37 Y HN 0.913 nan 8.280 nan 0.000 0.440 38 N N 3.930 122.255 118.700 -0.624 0.000 2.735 38 N HA -0.227 4.513 4.740 0.000 0.000 0.248 38 N C 0.784 176.121 175.510 -0.288 0.000 1.083 38 N CA 1.014 53.690 53.050 -0.624 0.000 0.703 38 N CB -1.060 36.785 38.487 -1.070 0.000 1.005 38 N HN 1.618 nan 8.380 nan 0.000 0.550 39 G N -0.279 108.427 108.800 -0.157 0.000 2.175 39 G HA2 -0.316 3.644 3.960 0.000 0.000 0.244 39 G HA3 -0.316 3.644 3.960 0.000 0.000 0.244 39 G C -0.089 174.781 174.900 -0.049 0.000 0.982 39 G CA 0.700 45.751 45.100 -0.082 0.000 0.641 39 G HN 0.560 nan 8.290 nan 0.000 0.527 40 K N 0.975 121.348 120.400 -0.044 0.000 2.274 40 K HA 0.622 4.942 4.320 0.000 0.000 0.262 40 K C -0.737 175.881 176.600 0.030 0.000 0.961 40 K CA -0.323 55.962 56.287 -0.003 0.000 0.833 40 K CB 1.159 33.662 32.500 0.004 0.000 1.102 40 K HN 0.033 nan 8.250 nan 0.000 0.436 41 T N 3.138 117.710 114.554 0.029 0.000 2.797 41 T HA 0.411 4.761 4.350 0.000 0.000 0.279 41 T C -0.785 173.938 174.700 0.038 0.000 0.991 41 T CA -0.720 61.404 62.100 0.039 0.000 0.979 41 T CB 1.173 70.059 68.868 0.030 0.000 0.943 41 T HN 0.455 nan 8.240 nan 0.000 0.444 42 V N 1.380 121.321 119.914 0.044 0.000 3.001 42 V HA 0.710 4.830 4.120 0.000 0.000 0.314 42 V C -0.147 175.969 176.094 0.036 0.000 1.099 42 V CA -1.333 60.990 62.300 0.039 0.000 0.989 42 V CB 2.004 33.852 31.823 0.042 0.000 1.040 42 V HN 0.693 nan 8.190 nan 0.000 0.434 43 N N 1.928 120.647 118.700 0.032 0.000 2.438 43 N HA 0.053 4.793 4.740 0.000 0.000 0.267 43 N C 0.446 175.975 175.510 0.031 0.000 1.222 43 N CA -0.156 52.913 53.050 0.032 0.000 0.930 43 N CB 0.906 39.410 38.487 0.028 0.000 1.083 43 N HN 0.866 nan 8.380 nan 0.000 0.476 44 L N 4.199 125.444 121.223 0.035 0.000 2.456 44 L HA 0.029 4.369 4.340 0.000 0.000 0.224 44 L C 1.374 178.263 176.870 0.032 0.000 1.148 44 L CA 1.489 56.348 54.840 0.031 0.000 0.825 44 L CB -0.200 41.880 42.059 0.036 0.000 0.937 44 L HN 0.560 nan 8.230 nan 0.000 0.450 45 K N -1.724 118.696 120.400 0.034 0.000 2.444 45 K HA 0.146 4.466 4.320 0.000 0.000 0.193 45 K C 0.504 177.115 176.600 0.019 0.000 1.024 45 K CA 0.078 56.382 56.287 0.029 0.000 1.077 45 K CB 0.259 32.778 32.500 0.032 0.000 0.833 45 K HN 0.133 nan 8.250 nan 0.000 0.517 46 S N 1.336 117.047 115.700 0.019 0.000 2.577 46 S HA 0.174 4.644 4.470 0.000 0.000 0.294 46 S C 0.643 175.252 174.600 0.016 0.000 1.161 46 S CA -0.535 57.675 58.200 0.016 0.000 1.143 46 S CB 0.381 63.592 63.200 0.018 0.000 0.991 46 S HN 0.172 nan 8.310 nan 0.000 0.475 47 I N 6.320 126.898 120.570 0.013 0.000 2.286 47 I HA -0.099 4.071 4.170 0.000 0.000 0.248 47 I C 2.049 178.176 176.117 0.018 0.000 1.115 47 I CA 1.649 62.956 61.300 0.012 0.000 1.392 47 I CB -0.391 37.615 38.000 0.009 0.000 1.065 47 I HN 0.860 nan 8.210 nan 0.000 0.418 48 M N -0.020 119.590 119.600 0.017 0.000 2.088 48 M HA -0.213 4.267 4.480 0.000 0.000 0.256 48 M C 2.147 178.463 176.300 0.027 0.000 1.071 48 M CA 2.558 57.870 55.300 0.020 0.000 1.097 48 M CB -0.905 31.705 32.600 0.017 0.000 1.315 48 M HN 0.311 nan 8.290 nan 0.000 0.406 49 G N -0.870 107.946 108.800 0.026 0.000 2.408 49 G HA2 -0.113 3.847 3.960 0.000 0.000 0.217 49 G HA3 -0.113 3.847 3.960 0.000 0.000 0.217 49 G C 1.324 176.247 174.900 0.038 0.000 1.150 49 G CA 0.847 45.966 45.100 0.032 0.000 0.776 49 G HN 0.424 nan 8.290 nan 0.000 0.542 50 V N 1.382 121.313 119.914 0.029 0.000 2.343 50 V HA -0.185 3.935 4.120 0.000 0.000 0.247 50 V C 2.955 179.066 176.094 0.029 0.000 1.051 50 V CA 1.683 63.996 62.300 0.022 0.000 1.036 50 V CB -0.344 31.482 31.823 0.006 0.000 0.654 50 V HN 0.277 nan 8.190 nan 0.000 0.451 51 M N -0.419 119.206 119.600 0.042 0.000 2.175 51 M HA -0.101 4.379 4.480 0.000 0.000 0.264 51 M C 2.354 178.705 176.300 0.085 0.000 1.063 51 M CA 1.540 56.884 55.300 0.073 0.000 1.119 51 M CB -1.351 31.285 32.600 0.060 0.000 1.377 51 M HN 0.326 nan 8.290 nan 0.000 0.415 52 S N 0.827 116.565 115.700 0.063 0.000 2.447 52 S HA 0.037 4.508 4.470 0.000 0.000 0.233 52 S C 1.956 176.610 174.600 0.089 0.000 1.006 52 S CA 0.567 58.806 58.200 0.065 0.000 0.957 52 S CB -0.274 62.955 63.200 0.049 0.000 0.773 52 S HN 0.415 nan 8.310 nan 0.000 0.507 53 L N 0.846 122.128 121.223 0.098 0.000 2.265 53 L HA -0.025 4.315 4.340 0.000 0.000 0.215 53 L C 1.628 178.598 176.870 0.166 0.000 1.117 53 L CA 0.563 55.493 54.840 0.150 0.000 0.782 53 L CB -0.993 41.150 42.059 0.140 0.000 0.914 53 L HN 0.487 nan 8.230 nan 0.000 0.441 54 G N 1.412 110.292 108.800 0.134 0.000 2.366 54 G HA2 -0.300 3.660 3.960 0.000 0.000 0.299 54 G HA3 -0.300 3.660 3.960 0.000 0.000 0.299 54 G C 0.081 175.031 174.900 0.083 0.000 1.020 54 G CA -0.071 45.152 45.100 0.205 0.000 1.026 54 G HN 0.338 nan 8.290 nan 0.000 0.512 55 I N 2.167 122.616 120.570 -0.201 0.000 2.517 55 I HA 0.188 4.358 4.170 0.000 0.000 0.285 55 I C -1.012 174.876 176.117 -0.382 0.000 1.106 55 I CA -1.562 59.385 61.300 -0.589 0.000 1.402 55 I CB 0.780 38.416 38.000 -0.606 0.000 1.399 55 I HN 0.117 nan 8.210 nan 0.000 0.535 56 P HA 0.151 nan 4.420 nan 0.000 0.280 56 P C -0.851 176.389 177.300 -0.100 0.000 1.272 56 P CA -0.946 62.106 63.100 -0.080 0.000 0.819 56 P CB 0.879 32.583 31.700 0.006 0.000 1.122 57 K N 0.130 120.509 120.400 -0.034 0.000 2.561 57 K HA 0.084 4.404 4.320 0.000 0.000 0.280 57 K C 1.115 177.711 176.600 -0.007 0.000 0.975 57 K CA 1.428 57.701 56.287 -0.023 0.000 1.024 57 K CB -0.844 31.656 32.500 0.001 0.000 0.883 57 K HN 0.824 nan 8.250 nan 0.000 0.496 58 G N 1.662 110.461 108.800 -0.002 0.000 2.184 58 G HA2 -0.324 3.636 3.960 0.000 0.000 0.264 58 G HA3 -0.324 3.636 3.960 0.000 0.000 0.264 58 G C 0.198 175.123 174.900 0.042 0.000 0.975 58 G CA 0.310 45.423 45.100 0.021 0.000 0.642 58 G HN 0.964 nan 8.290 nan 0.000 0.536 59 A N -0.077 122.757 122.820 0.024 0.000 2.466 59 A HA 0.600 4.920 4.320 0.000 0.000 0.238 59 A C 0.783 178.428 177.584 0.102 0.000 1.074 59 A CA 1.367 53.454 52.037 0.085 0.000 0.774 59 A CB 0.307 19.252 19.000 -0.091 0.000 1.015 59 A HN 0.784 nan 8.150 nan 0.000 0.498 60 T N 2.159 116.814 114.554 0.168 0.000 2.837 60 T HA 0.546 4.897 4.350 0.000 0.000 0.285 60 T C 0.203 175.029 174.700 0.210 0.000 0.984 60 T CA 0.070 62.259 62.100 0.149 0.000 1.049 60 T CB 0.370 69.305 68.868 0.111 0.000 0.947 60 T HN 0.649 nan 8.240 nan 0.000 0.472 61 I N -0.422 120.258 120.570 0.183 0.000 2.892 61 I HA 0.796 4.966 4.170 0.000 0.000 0.306 61 I C -0.911 175.327 176.117 0.202 0.000 1.078 61 I CA -1.260 60.156 61.300 0.194 0.000 1.032 61 I CB 2.431 40.512 38.000 0.135 0.000 1.229 61 I HN 0.393 nan 8.210 nan 0.000 0.435 62 K N 4.660 125.164 120.400 0.172 0.000 2.471 62 K HA 0.638 4.958 4.320 0.000 0.000 0.252 62 K C -1.715 174.978 176.600 0.154 0.000 0.938 62 K CA -0.589 55.789 56.287 0.152 0.000 0.796 62 K CB 2.028 34.579 32.500 0.086 0.000 1.161 62 K HN 0.716 nan 8.250 nan 0.000 0.425 63 I N 3.410 124.101 120.570 0.202 0.000 2.412 63 I HA 0.320 4.490 4.170 0.000 0.000 0.296 63 I C -0.115 176.064 176.117 0.102 0.000 0.987 63 I CA -0.708 60.684 61.300 0.152 0.000 1.180 63 I CB 2.045 40.161 38.000 0.193 0.000 1.340 63 I HN 0.682 nan 8.210 nan 0.000 0.455 64 T N 2.307 116.901 114.554 0.066 0.000 2.893 64 T HA 0.872 5.222 4.350 0.000 0.000 0.291 64 T C -0.700 174.020 174.700 0.033 0.000 1.028 64 T CA -0.877 61.248 62.100 0.041 0.000 0.995 64 T CB 2.236 71.123 68.868 0.032 0.000 1.051 64 T HN 0.722 nan 8.240 nan 0.000 0.470 65 A N 1.796 124.627 122.820 0.018 0.000 2.486 65 A HA 0.798 5.118 4.320 0.000 0.000 0.300 65 A C -1.388 176.200 177.584 0.007 0.000 1.048 65 A CA -0.982 51.062 52.037 0.013 0.000 0.696 65 A CB 1.528 20.522 19.000 -0.010 0.000 1.278 65 A HN 0.776 nan 8.150 nan 0.000 0.405 66 E N 0.409 120.619 120.200 0.017 0.000 2.244 66 E HA 0.683 5.033 4.350 0.000 0.000 0.260 66 E C -0.030 176.583 176.600 0.022 0.000 0.884 66 E CA 0.201 56.610 56.400 0.015 0.000 0.777 66 E CB 1.975 31.685 29.700 0.016 0.000 1.197 66 E HN 1.550 nan 8.360 nan 0.000 0.416 67 G N 0.588 109.398 108.800 0.017 0.000 2.337 67 G HA2 0.387 4.347 3.960 0.000 0.000 0.298 67 G HA3 0.387 4.347 3.960 0.000 0.000 0.298 67 G C -0.142 174.769 174.900 0.019 0.000 1.335 67 G CA -0.227 44.889 45.100 0.027 0.000 0.875 67 G HN 0.450 nan 8.290 nan 0.000 0.579 68 A N -0.767 122.071 122.820 0.030 0.000 2.119 68 A HA 0.289 4.609 4.320 0.000 0.000 0.216 68 A C 1.406 179.004 177.584 0.023 0.000 1.152 68 A CA 2.192 54.243 52.037 0.024 0.000 0.708 68 A CB -0.190 18.829 19.000 0.032 0.000 0.805 68 A HN 1.026 nan 8.150 nan 0.000 0.460 69 D N -1.410 119.012 120.400 0.038 0.000 2.559 69 D HA 0.442 5.082 4.640 0.000 0.000 0.234 69 D C 1.028 177.273 176.300 -0.091 0.000 1.226 69 D CA 0.442 54.452 54.000 0.016 0.000 0.830 69 D CB -0.235 40.659 40.800 0.157 0.000 1.028 69 D HN 0.146 nan 8.370 nan 0.000 0.492 70 A N 0.809 123.586 122.820 -0.071 0.000 1.933 70 A HA 0.075 4.395 4.320 0.000 0.000 0.218 70 A C 2.336 179.814 177.584 -0.177 0.000 1.175 70 A CA 1.711 53.684 52.037 -0.107 0.000 0.628 70 A CB -0.673 18.297 19.000 -0.052 0.000 0.814 70 A HN 0.396 nan 8.150 nan 0.000 0.444 71 A N -0.241 122.487 122.820 -0.153 0.000 1.933 71 A HA -0.126 4.194 4.320 0.000 0.000 0.218 71 A C 1.875 179.298 177.584 -0.268 0.000 1.175 71 A CA 1.885 53.824 52.037 -0.163 0.000 0.628 71 A CB -0.440 18.495 19.000 -0.107 0.000 0.814 71 A HN 0.527 nan 8.150 nan 0.000 0.444 72 E N 0.044 120.011 120.200 -0.388 0.000 2.077 72 E HA -0.020 4.330 4.350 0.000 0.000 0.193 72 E C 2.264 178.189 176.600 -1.125 0.000 0.989 72 E CA 1.277 57.282 56.400 -0.660 0.000 0.800 72 E CB -0.418 28.848 29.700 -0.724 0.000 0.746 72 E HN 0.580 nan 8.360 nan 0.000 0.452 73 A N 0.464 122.539 122.820 -1.242 0.000 1.908 73 A HA -0.225 4.095 4.320 0.000 0.000 0.218 73 A C 2.162 179.440 177.584 -0.510 0.000 1.181 73 A CA 1.884 53.180 52.037 -1.235 0.000 0.627 73 A CB -0.471 18.142 19.000 -0.646 0.000 0.818 73 A HN 0.244 nan 8.150 nan 0.000 0.445 74 M N -0.094 119.325 119.600 -0.302 0.000 2.200 74 M HA 0.082 4.562 4.480 0.000 0.000 0.265 74 M C 2.144 178.404 176.300 -0.068 0.000 1.066 74 M CA 1.492 56.729 55.300 -0.105 0.000 1.127 74 M CB -0.614 31.953 32.600 -0.055 0.000 1.379 74 M HN 0.374 nan 8.290 nan 0.000 0.420 75 A N -0.400 122.339 122.820 -0.135 0.000 1.902 75 A HA 0.058 4.378 4.320 0.000 0.000 0.217 75 A C 2.332 179.890 177.584 -0.043 0.000 1.181 75 A CA 1.900 53.894 52.037 -0.072 0.000 0.623 75 A CB -1.336 17.608 19.000 -0.093 0.000 0.818 75 A HN 0.587 nan 8.150 nan 0.000 0.443 76 A N -0.407 122.357 122.820 -0.093 0.000 1.930 76 A HA 0.027 4.347 4.320 0.000 0.000 0.217 76 A C 2.146 179.770 177.584 0.067 0.000 1.175 76 A CA 1.400 53.475 52.037 0.063 0.000 0.627 76 A CB -0.524 18.644 19.000 0.281 0.000 0.815 76 A HN 0.460 nan 8.150 nan 0.000 0.443 77 L N -0.958 120.275 121.223 0.017 0.000 2.109 77 L HA -0.124 4.216 4.340 0.000 0.000 0.207 77 L C 2.757 179.582 176.870 -0.074 0.000 1.086 77 L CA 1.595 56.425 54.840 -0.017 0.000 0.760 77 L CB -0.790 41.252 42.059 -0.027 0.000 0.910 77 L HN 0.307 nan 8.230 nan 0.000 0.437 78 T N -0.783 113.779 114.554 0.014 0.000 2.720 78 T HA -0.195 4.156 4.350 0.000 0.000 0.268 78 T C 1.440 176.155 174.700 0.025 0.000 1.037 78 T CA 1.627 63.776 62.100 0.082 0.000 1.144 78 T CB -0.225 68.762 68.868 0.198 0.000 0.864 78 T HN 0.300 nan 8.240 nan 0.000 0.444 79 D N 0.586 121.002 120.400 0.026 0.000 2.117 79 D HA -0.046 4.594 4.640 0.000 0.000 0.198 79 D C 2.375 178.678 176.300 0.004 0.000 0.982 79 D CA 1.148 55.163 54.000 0.025 0.000 0.828 79 D CB -0.570 40.253 40.800 0.039 0.000 0.967 79 D HN 0.300 nan 8.370 nan 0.000 0.464 80 T N 0.910 115.460 114.554 -0.006 0.000 2.777 80 T HA -0.034 4.316 4.350 0.000 0.000 0.266 80 T C 2.205 176.868 174.700 -0.061 0.000 1.040 80 T CA 0.432 62.519 62.100 -0.021 0.000 1.141 80 T CB -0.235 68.627 68.868 -0.010 0.000 0.868 80 T HN 0.094 nan 8.240 nan 0.000 0.444 81 L N 0.713 121.865 121.223 -0.119 0.000 2.079 81 L HA -0.146 4.194 4.340 0.000 0.000 0.210 81 L C 2.964 179.781 176.870 -0.089 0.000 1.081 81 L CA 1.315 56.053 54.840 -0.170 0.000 0.752 81 L CB -0.608 41.235 42.059 -0.360 0.000 0.896 81 L HN 0.248 nan 8.230 nan 0.000 0.433 82 A N -0.038 122.755 122.820 -0.044 0.000 1.855 82 A HA -0.195 4.125 4.320 0.000 0.000 0.215 82 A C 2.313 179.891 177.584 -0.010 0.000 1.191 82 A CA 1.538 53.570 52.037 -0.008 0.000 0.613 82 A CB -0.334 18.675 19.000 0.016 0.000 0.829 82 A HN 0.276 nan 8.150 nan 0.000 0.442 83 K N -0.461 119.933 120.400 -0.010 0.000 2.211 83 K HA -0.072 4.248 4.320 0.000 0.000 0.203 83 K C 1.146 177.738 176.600 -0.013 0.000 1.050 83 K CA 1.144 57.428 56.287 -0.006 0.000 0.945 83 K CB 0.046 32.546 32.500 -0.000 0.000 0.732 83 K HN 0.326 nan 8.250 nan 0.000 0.451 84 E N -0.493 119.692 120.200 -0.025 0.000 2.474 84 E HA 0.042 4.392 4.350 0.000 0.000 0.195 84 E C 0.682 177.264 176.600 -0.030 0.000 1.039 84 E CA 0.271 56.654 56.400 -0.029 0.000 0.881 84 E CB 0.779 30.455 29.700 -0.040 0.000 0.970 84 E HN 0.423 nan 8.360 nan 0.000 0.486 85 G N 1.703 110.487 108.800 -0.027 0.000 2.198 85 G HA2 -0.297 3.663 3.960 0.000 0.000 0.260 85 G HA3 -0.297 3.663 3.960 0.000 0.000 0.260 85 G C 0.862 175.741 174.900 -0.034 0.000 1.025 85 G CA 0.743 45.830 45.100 -0.022 0.000 0.769 85 G HN 0.341 nan 8.290 nan 0.000 0.507 86 L N -1.263 119.926 121.223 -0.056 0.000 2.221 86 L HA 0.602 4.942 4.340 0.000 0.000 0.202 86 L C 1.436 178.263 176.870 -0.072 0.000 1.074 86 L CA 1.267 56.059 54.840 -0.081 0.000 0.795 86 L CB -0.134 41.853 42.059 -0.120 0.000 0.960 86 L HN 0.761 nan 8.230 nan 0.000 0.458 87 A N -0.041 122.742 122.820 -0.063 0.000 2.586 87 A HA 0.629 4.949 4.320 0.000 0.000 0.291 87 A C -1.537 176.101 177.584 0.090 0.000 1.062 87 A CA -0.564 51.471 52.037 -0.004 0.000 0.666 87 A CB 1.385 20.350 19.000 -0.060 0.000 1.281 87 A HN 0.187 nan 8.150 nan 0.000 0.421 88 E N 0.000 120.333 120.200 0.222 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.556 56.400 0.260 0.000 0.976 88 E CB 0.000 29.769 29.700 0.115 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440