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 1y50_1_A 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 0.000 177.580 177.584 -0.007 0.000 1.274 2 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 2 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 3 E N 1.193 121.384 120.200 -0.015 0.000 2.308 3 E HA 0.670 5.021 4.350 0.000 0.000 0.275 3 E C -1.369 175.203 176.600 -0.046 0.000 0.890 3 E CA -0.556 55.838 56.400 -0.010 0.000 0.754 3 E CB 1.710 31.404 29.700 -0.010 0.000 1.207 3 E HN 0.610 nan 8.360 nan 0.000 0.426 4 K N 1.950 122.318 120.400 -0.054 0.000 2.525 4 K HA 0.388 4.708 4.320 0.000 0.000 0.254 4 K C -1.601 174.835 176.600 -0.274 0.000 0.934 4 K CA -0.547 55.606 56.287 -0.222 0.000 0.802 4 K CB 2.183 34.490 32.500 -0.323 0.000 1.295 4 K HN 0.462 nan 8.250 nan 0.000 0.433 5 T N 3.550 117.890 114.554 -0.357 0.000 2.795 5 T HA 0.495 4.845 4.350 0.000 0.000 0.282 5 T C -0.902 173.538 174.700 -0.433 0.000 0.980 5 T CA -0.275 61.683 62.100 -0.236 0.000 1.012 5 T CB 0.110 68.917 68.868 -0.103 0.000 0.936 5 T HN 0.239 nan 8.240 nan 0.000 0.457 6 F N 1.696 121.637 119.950 -0.015 0.000 2.508 6 F HA 0.607 5.135 4.527 0.000 0.000 0.325 6 F C 0.363 176.146 175.800 -0.029 0.000 1.090 6 F CA -1.339 56.647 58.000 -0.024 0.000 0.945 6 F CB 1.664 40.645 39.000 -0.032 0.000 1.156 6 F HN 0.259 nan 8.300 nan 0.000 0.463 7 K N 1.671 122.165 120.400 0.156 0.000 2.183 7 K HA 0.580 4.901 4.320 0.000 0.000 0.274 7 K C -1.284 175.354 176.600 0.064 0.000 1.009 7 K CA -0.415 55.920 56.287 0.079 0.000 0.888 7 K CB 1.116 33.644 32.500 0.046 0.000 1.078 7 K HN 0.483 nan 8.250 nan 0.000 0.459 8 V N 6.081 125.999 119.914 0.007 0.000 2.508 8 V HA 0.033 4.153 4.120 0.000 0.000 0.281 8 V C 0.977 177.062 176.094 -0.015 0.000 1.041 8 V CA 0.008 62.290 62.300 -0.030 0.000 1.016 8 V CB 0.858 32.625 31.823 -0.093 0.000 0.984 8 V HN 0.787 nan 8.190 nan 0.000 0.478 9 V N 1.391 121.299 119.914 -0.010 0.000 3.604 9 V HA 0.272 4.392 4.120 0.000 0.000 0.277 9 V C 0.992 177.084 176.094 -0.003 0.000 1.399 9 V CA 0.316 62.616 62.300 -0.000 0.000 1.034 9 V CB 0.582 32.412 31.823 0.011 0.000 0.824 9 V HN 0.680 nan 8.190 nan 0.000 0.439 10 S N 1.687 117.380 115.700 -0.012 0.000 2.516 10 S HA 0.071 4.542 4.470 0.000 0.000 0.282 10 S C 0.931 175.532 174.600 0.002 0.000 1.286 10 S CA 0.350 58.548 58.200 -0.004 0.000 1.066 10 S CB 0.544 63.738 63.200 -0.010 0.000 0.884 10 S HN 0.599 nan 8.310 nan 0.000 0.491 11 D N 3.456 123.864 120.400 0.014 0.000 2.116 11 D HA -0.135 4.505 4.640 0.000 0.000 0.193 11 D C 1.881 178.204 176.300 0.038 0.000 0.998 11 D CA 1.736 55.749 54.000 0.021 0.000 0.836 11 D CB -0.285 40.529 40.800 0.023 0.000 0.951 11 D HN 0.547 nan 8.370 nan 0.000 0.449 12 S N -0.713 115.024 115.700 0.062 0.000 2.500 12 S HA 0.103 4.573 4.470 0.000 0.000 0.239 12 S C 1.266 175.907 174.600 0.068 0.000 0.989 12 S CA 1.011 59.297 58.200 0.143 0.000 0.951 12 S CB -0.873 62.431 63.200 0.173 0.000 0.759 12 S HN 0.510 nan 8.310 nan 0.000 0.523 13 G N 0.740 109.525 108.800 -0.026 0.000 2.569 13 G HA2 -0.263 3.697 3.960 0.000 0.000 0.259 13 G HA3 -0.263 3.697 3.960 0.000 0.000 0.259 13 G C -0.329 174.486 174.900 -0.141 0.000 1.263 13 G CA 0.055 45.082 45.100 -0.122 0.000 0.928 13 G HN 0.622 nan 8.290 nan 0.000 0.572 14 I N 1.495 121.931 120.570 -0.224 0.000 2.390 14 I HA 0.432 4.602 4.170 0.000 0.000 0.283 14 I C 0.431 176.406 176.117 -0.236 0.000 1.016 14 I CA -0.629 60.571 61.300 -0.166 0.000 1.151 14 I CB 1.270 39.184 38.000 -0.144 0.000 1.293 14 I HN 0.523 nan 8.210 nan 0.000 0.458 15 H N 2.922 121.977 119.070 -0.026 0.000 2.748 15 H HA 0.456 5.013 4.556 0.000 0.000 0.288 15 H C 1.321 176.640 175.328 -0.015 0.000 1.539 15 H CA 0.056 56.094 56.048 -0.015 0.000 1.577 15 H CB 0.838 30.594 29.762 -0.011 0.000 1.721 15 H HN 0.601 nan 8.280 nan 0.000 0.869 16 A N 0.352 123.267 122.820 0.159 0.000 1.902 16 A HA -0.182 4.138 4.320 0.000 0.000 0.217 16 A C 2.263 179.875 177.584 0.047 0.000 1.181 16 A CA 1.822 53.902 52.037 0.071 0.000 0.623 16 A CB -0.588 18.444 19.000 0.054 0.000 0.818 16 A HN 0.662 nan 8.150 nan 0.000 0.443 17 R N -0.026 120.504 120.500 0.049 0.000 2.075 17 R HA -0.107 4.233 4.340 0.000 0.000 0.230 17 R C -0.793 175.518 176.300 0.019 0.000 1.140 17 R CA 1.927 58.042 56.100 0.025 0.000 0.928 17 R CB -1.396 28.913 30.300 0.014 0.000 0.834 17 R HN 0.401 nan 8.270 nan 0.000 0.429 18 P HA -0.065 nan 4.420 nan 0.000 0.220 18 P C 0.876 178.171 177.300 -0.009 0.000 1.148 18 P CA 1.722 64.825 63.100 0.005 0.000 0.803 18 P CB -0.167 31.537 31.700 0.007 0.000 0.782 19 A N -0.556 122.262 122.820 -0.003 0.000 2.014 19 A HA -0.075 4.245 4.320 0.000 0.000 0.218 19 A C 2.252 179.831 177.584 -0.008 0.000 1.163 19 A CA 1.775 53.803 52.037 -0.015 0.000 0.652 19 A CB -1.646 17.349 19.000 -0.009 0.000 0.808 19 A HN 0.157 nan 8.150 nan 0.000 0.449 20 T N 0.243 114.797 114.554 0.000 0.000 2.812 20 T HA -0.013 4.337 4.350 0.000 0.000 0.264 20 T C 1.767 176.464 174.700 -0.004 0.000 1.042 20 T CA 1.328 63.428 62.100 -0.000 0.000 1.140 20 T CB -0.326 68.544 68.868 0.003 0.000 0.870 20 T HN 0.445 nan 8.240 nan 0.000 0.445 21 I N 0.665 121.231 120.570 -0.006 0.000 2.179 21 I HA -0.127 4.043 4.170 0.000 0.000 0.242 21 I C 2.317 178.429 176.117 -0.009 0.000 1.088 21 I CA 0.791 62.087 61.300 -0.008 0.000 1.357 21 I CB -0.386 37.609 38.000 -0.009 0.000 1.051 21 I HN 0.168 nan 8.210 nan 0.000 0.409 22 L N 0.652 121.863 121.223 -0.019 0.000 1.990 22 L HA -0.201 4.140 4.340 0.000 0.000 0.213 22 L C 2.461 179.328 176.870 -0.005 0.000 1.072 22 L CA 1.782 56.606 54.840 -0.026 0.000 0.755 22 L CB -0.585 41.441 42.059 -0.056 0.000 0.889 22 L HN -0.026 nan 8.230 nan 0.000 0.432 23 V N -0.563 119.348 119.914 -0.004 0.000 2.392 23 V HA -0.304 3.816 4.120 0.000 0.000 0.249 23 V C 2.601 178.702 176.094 0.011 0.000 1.059 23 V CA 1.775 64.079 62.300 0.007 0.000 1.051 23 V CB -0.496 31.329 31.823 0.004 0.000 0.658 23 V HN 0.569 nan 8.190 nan 0.000 0.455 24 Q N -0.996 118.806 119.800 0.003 0.000 2.245 24 Q HA -0.092 4.249 4.340 0.000 0.000 0.201 24 Q C 2.323 178.319 176.000 -0.006 0.000 0.955 24 Q CA 1.520 57.319 55.803 -0.008 0.000 0.870 24 Q CB -0.362 28.365 28.738 -0.017 0.000 0.945 24 Q HN 0.631 nan 8.270 nan 0.000 0.461 25 T N 1.379 115.949 114.554 0.027 0.000 2.684 25 T HA -0.158 4.192 4.350 0.000 0.000 0.267 25 T C 1.863 176.667 174.700 0.174 0.000 1.036 25 T CA 1.574 63.727 62.100 0.088 0.000 1.148 25 T CB -0.228 68.702 68.868 0.103 0.000 0.863 25 T HN 0.400 nan 8.240 nan 0.000 0.436 26 A N 1.800 124.709 122.820 0.149 0.000 1.908 26 A HA -0.141 4.179 4.320 0.000 0.000 0.218 26 A C 2.575 180.259 177.584 0.166 0.000 1.181 26 A CA 2.383 54.538 52.037 0.197 0.000 0.627 26 A CB -1.064 17.999 19.000 0.105 0.000 0.818 26 A HN 0.613 nan 8.150 nan 0.000 0.445 27 S N -0.215 115.517 115.700 0.053 0.000 2.442 27 S HA -0.158 4.312 4.470 0.000 0.000 0.236 27 S C 1.642 176.183 174.600 -0.098 0.000 1.007 27 S CA 1.513 59.710 58.200 -0.005 0.000 0.965 27 S CB -0.442 62.745 63.200 -0.023 0.000 0.773 27 S HN 0.594 nan 8.310 nan 0.000 0.504 28 K N -0.254 120.000 120.400 -0.243 0.000 2.515 28 K HA 0.032 4.353 4.320 0.000 0.000 0.196 28 K C -0.548 175.597 176.600 -0.759 0.000 1.038 28 K CA 0.514 56.444 56.287 -0.594 0.000 0.967 28 K CB 0.003 31.963 32.500 -0.901 0.000 0.780 28 K HN 0.558 nan 8.250 nan 0.000 0.483 29 W N 0.434 121.734 121.300 0.001 0.000 2.761 29 W HA 0.218 4.878 4.660 0.000 0.000 0.340 29 W C 0.912 177.434 176.519 0.004 0.000 1.072 29 W CA -1.095 56.252 57.345 0.003 0.000 1.215 29 W CB 0.665 30.128 29.460 0.005 0.000 1.420 29 W HN -0.088 nan 8.180 nan 0.000 0.519 30 N N 0.084 118.937 118.700 0.255 0.000 2.424 30 N HA -0.030 4.710 4.740 0.000 0.000 0.178 30 N C 0.140 175.723 175.510 0.122 0.000 1.060 30 N CA 0.131 53.265 53.050 0.140 0.000 0.901 30 N CB 0.046 38.595 38.487 0.103 0.000 0.979 30 N HN 0.178 nan 8.380 nan 0.000 0.451 31 S N 1.015 116.802 115.700 0.144 0.000 2.580 31 S HA -0.025 4.446 4.470 0.000 0.000 0.266 31 S C 0.105 174.752 174.600 0.078 0.000 1.354 31 S CA -0.434 57.818 58.200 0.087 0.000 1.008 31 S CB 1.138 64.372 63.200 0.057 0.000 0.898 31 S HN 0.302 nan 8.310 nan 0.000 0.555 32 E N 0.554 120.785 120.200 0.052 0.000 2.180 32 E HA 0.288 4.638 4.350 0.000 0.000 0.283 32 E C -1.150 175.477 176.600 0.046 0.000 1.061 32 E CA -0.161 56.267 56.400 0.047 0.000 0.861 32 E CB 0.167 29.888 29.700 0.034 0.000 1.056 32 E HN 0.388 nan 8.360 nan 0.000 0.407 33 I N 4.381 124.983 120.570 0.055 0.000 2.362 33 I HA 0.236 4.407 4.170 0.000 0.000 0.289 33 I C -0.118 176.027 176.117 0.047 0.000 0.994 33 I CA -0.498 60.834 61.300 0.052 0.000 1.158 33 I CB 1.654 39.694 38.000 0.067 0.000 1.315 33 I HN 0.442 nan 8.210 nan 0.000 0.451 34 Q N 5.050 124.877 119.800 0.045 0.000 2.345 34 Q HA 0.713 5.053 4.340 0.000 0.000 0.268 34 Q C -1.397 174.635 176.000 0.053 0.000 1.054 34 Q CA -0.970 54.860 55.803 0.045 0.000 0.835 34 Q CB 3.349 32.112 28.738 0.041 0.000 1.339 34 Q HN 0.503 nan 8.270 nan 0.000 0.447 35 L N 1.186 122.441 121.223 0.054 0.000 2.356 35 L HA 0.479 4.820 4.340 0.000 0.000 0.277 35 L C -1.264 175.658 176.870 0.086 0.000 0.996 35 L CA -0.131 54.749 54.840 0.067 0.000 0.822 35 L CB 1.766 43.853 42.059 0.046 0.000 1.256 35 L HN 0.648 nan 8.230 nan 0.000 0.413 36 E N 4.170 124.435 120.200 0.107 0.000 2.145 36 E HA 0.451 4.801 4.350 0.000 0.000 0.270 36 E C -2.096 174.625 176.600 0.203 0.000 0.906 36 E CA -0.566 55.904 56.400 0.116 0.000 0.761 36 E CB 1.224 30.974 29.700 0.083 0.000 1.116 36 E HN 0.604 nan 8.360 nan 0.000 0.408 37 Y N 4.064 124.375 120.300 0.018 0.000 2.565 37 Y HA 0.220 4.770 4.550 0.000 0.000 0.330 37 Y C -0.639 175.265 175.900 0.008 0.000 1.150 37 Y CA -1.045 57.063 58.100 0.014 0.000 1.055 37 Y CB 1.240 39.708 38.460 0.012 0.000 1.337 37 Y HN 0.731 nan 8.280 nan 0.000 0.457 38 N N 3.060 121.240 118.700 -0.866 0.000 2.727 38 N HA -0.159 4.582 4.740 0.000 0.000 0.249 38 N C 0.682 176.025 175.510 -0.278 0.000 1.048 38 N CA 2.402 55.040 53.050 -0.687 0.000 0.714 38 N CB -1.181 36.820 38.487 -0.810 0.000 0.959 38 N HN 1.876 nan 8.380 nan 0.000 0.544 39 G N -1.073 107.625 108.800 -0.171 0.000 2.166 39 G HA2 -0.360 3.600 3.960 0.000 0.000 0.260 39 G HA3 -0.360 3.600 3.960 0.000 0.000 0.260 39 G C 0.017 174.887 174.900 -0.051 0.000 0.986 39 G CA 1.021 46.069 45.100 -0.086 0.000 0.683 39 G HN 0.822 nan 8.290 nan 0.000 0.527 40 K N -0.058 120.317 120.400 -0.042 0.000 2.422 40 K HA 0.650 4.970 4.320 0.000 0.000 0.251 40 K C -0.854 175.762 176.600 0.025 0.000 0.933 40 K CA -0.522 55.760 56.287 -0.007 0.000 0.798 40 K CB 1.491 33.986 32.500 -0.008 0.000 1.238 40 K HN 0.002 nan 8.250 nan 0.000 0.428 41 T N 2.964 117.535 114.554 0.027 0.000 2.786 41 T HA 0.427 4.777 4.350 0.000 0.000 0.283 41 T C -0.709 174.012 174.700 0.036 0.000 0.992 41 T CA -0.694 61.429 62.100 0.038 0.000 0.954 41 T CB 0.990 69.876 68.868 0.031 0.000 0.934 41 T HN 0.434 nan 8.240 nan 0.000 0.440 42 V N 1.307 121.248 119.914 0.044 0.000 3.113 42 V HA 0.718 4.838 4.120 0.000 0.000 0.316 42 V C -0.082 176.033 176.094 0.036 0.000 1.125 42 V CA -1.351 60.971 62.300 0.037 0.000 1.026 42 V CB 1.890 33.737 31.823 0.040 0.000 1.080 42 V HN 0.646 nan 8.190 nan 0.000 0.444 43 N N 1.075 119.793 118.700 0.031 0.000 2.442 43 N HA 0.144 4.884 4.740 0.000 0.000 0.265 43 N C 0.354 175.882 175.510 0.032 0.000 1.138 43 N CA -0.310 52.759 53.050 0.031 0.000 0.956 43 N CB 1.169 39.672 38.487 0.027 0.000 1.067 43 N HN 0.820 nan 8.380 nan 0.000 0.474 44 L N 4.383 125.627 121.223 0.035 0.000 2.376 44 L HA 0.091 4.431 4.340 0.000 0.000 0.219 44 L C 1.480 178.369 176.870 0.031 0.000 1.133 44 L CA 1.428 56.286 54.840 0.031 0.000 0.816 44 L CB -0.251 41.827 42.059 0.033 0.000 0.933 44 L HN 0.562 nan 8.230 nan 0.000 0.449 45 K N -1.454 118.967 120.400 0.035 0.000 2.459 45 K HA 0.095 4.415 4.320 0.000 0.000 0.193 45 K C 0.582 177.194 176.600 0.020 0.000 1.030 45 K CA 0.250 56.555 56.287 0.030 0.000 1.026 45 K CB 0.155 32.675 32.500 0.034 0.000 0.809 45 K HN 0.230 nan 8.250 nan 0.000 0.504 46 S N 1.064 116.775 115.700 0.019 0.000 2.594 46 S HA 0.183 4.654 4.470 0.000 0.000 0.322 46 S C 0.642 175.251 174.600 0.015 0.000 1.085 46 S CA -0.661 57.548 58.200 0.016 0.000 1.116 46 S CB 0.708 63.919 63.200 0.017 0.000 0.979 46 S HN 0.157 nan 8.310 nan 0.000 0.465 47 I N 5.894 126.471 120.570 0.012 0.000 2.361 47 I HA -0.073 4.097 4.170 0.000 0.000 0.251 47 I C 1.814 177.940 176.117 0.015 0.000 1.133 47 I CA 1.583 62.890 61.300 0.012 0.000 1.413 47 I CB -0.182 37.823 38.000 0.009 0.000 1.073 47 I HN 0.673 nan 8.210 nan 0.000 0.424 48 M N 0.034 119.643 119.600 0.015 0.000 2.175 48 M HA -0.046 4.435 4.480 0.000 0.000 0.264 48 M C 2.359 178.671 176.300 0.019 0.000 1.063 48 M CA 1.542 56.851 55.300 0.016 0.000 1.119 48 M CB -2.194 30.414 32.600 0.013 0.000 1.377 48 M HN 0.374 nan 8.290 nan 0.000 0.415 49 G N 0.021 108.833 108.800 0.020 0.000 2.459 49 G HA2 -0.145 3.815 3.960 0.000 0.000 0.217 49 G HA3 -0.145 3.815 3.960 0.000 0.000 0.217 49 G C 1.639 176.557 174.900 0.031 0.000 1.183 49 G CA 1.192 46.306 45.100 0.024 0.000 0.776 49 G HN 0.351 nan 8.290 nan 0.000 0.552 50 V N 0.738 120.669 119.914 0.028 0.000 2.343 50 V HA -0.128 3.992 4.120 0.000 0.000 0.247 50 V C 2.610 178.724 176.094 0.034 0.000 1.051 50 V CA 1.656 63.974 62.300 0.029 0.000 1.036 50 V CB -0.372 31.459 31.823 0.013 0.000 0.654 50 V HN 0.247 nan 8.190 nan 0.000 0.451 51 M N 0.637 120.254 119.600 0.028 0.000 2.682 51 M HA 0.055 4.535 4.480 0.000 0.000 0.235 51 M C 1.652 177.973 176.300 0.034 0.000 1.114 51 M CA 0.669 55.988 55.300 0.030 0.000 1.053 51 M CB -0.810 31.806 32.600 0.027 0.000 1.599 51 M HN 0.516 nan 8.290 nan 0.000 0.520 52 S N -1.684 114.038 115.700 0.036 0.000 2.602 52 S HA 0.149 4.620 4.470 0.000 0.000 0.240 52 S C 1.169 175.793 174.600 0.039 0.000 0.992 52 S CA -0.318 57.901 58.200 0.032 0.000 0.971 52 S CB 0.012 63.226 63.200 0.024 0.000 0.855 52 S HN 0.227 nan 8.310 nan 0.000 0.481 53 L N 1.757 123.018 121.223 0.063 0.000 2.270 53 L HA 0.363 4.704 4.340 0.000 0.000 0.210 53 L C 1.746 178.648 176.870 0.053 0.000 1.104 53 L CA 1.729 56.620 54.840 0.085 0.000 0.804 53 L CB -1.735 40.449 42.059 0.208 0.000 0.937 53 L HN 0.728 nan 8.230 nan 0.000 0.450 54 G N -0.078 108.757 108.800 0.058 0.000 2.632 54 G HA2 -0.257 3.703 3.960 0.000 0.000 0.224 54 G HA3 -0.257 3.703 3.960 0.000 0.000 0.224 54 G C -0.134 174.795 174.900 0.049 0.000 1.341 54 G CA -0.281 44.840 45.100 0.036 0.000 0.880 54 G HN 0.081 nan 8.290 nan 0.000 0.566 55 I N 2.952 123.536 120.570 0.023 0.000 2.331 55 I HA 0.348 4.519 4.170 0.000 0.000 0.292 55 I C -1.434 174.680 176.117 -0.005 0.000 0.998 55 I CA -1.656 59.660 61.300 0.027 0.000 1.267 55 I CB 1.572 39.584 38.000 0.020 0.000 1.386 55 I HN 0.410 nan 8.210 nan 0.000 0.476 56 P HA 0.156 nan 4.420 nan 0.000 0.279 56 P C -0.763 176.519 177.300 -0.031 0.000 1.252 56 P CA -0.765 62.303 63.100 -0.054 0.000 0.811 56 P CB 0.940 32.637 31.700 -0.005 0.000 1.035 57 K N 0.478 120.848 120.400 -0.051 0.000 2.484 57 K HA 0.216 4.537 4.320 0.000 0.000 0.280 57 K C 1.082 177.676 176.600 -0.010 0.000 1.013 57 K CA 1.141 57.410 56.287 -0.029 0.000 1.029 57 K CB -0.663 31.815 32.500 -0.037 0.000 0.902 57 K HN 0.804 nan 8.250 nan 0.000 0.481 58 G N 1.914 110.713 108.800 -0.001 0.000 2.213 58 G HA2 -0.272 3.688 3.960 0.000 0.000 0.236 58 G HA3 -0.272 3.688 3.960 0.000 0.000 0.236 58 G C 0.116 175.025 174.900 0.014 0.000 0.991 58 G CA -0.016 45.089 45.100 0.008 0.000 0.629 58 G HN 0.934 nan 8.290 nan 0.000 0.517 59 A N 0.475 123.305 122.820 0.016 0.000 2.498 59 A HA 0.589 4.909 4.320 0.000 0.000 0.239 59 A C 0.650 178.244 177.584 0.016 0.000 1.068 59 A CA 1.431 53.480 52.037 0.021 0.000 0.766 59 A CB 0.267 19.281 19.000 0.024 0.000 1.003 59 A HN 0.803 nan 8.150 nan 0.000 0.497 60 T N 3.112 117.676 114.554 0.018 0.000 2.749 60 T HA 0.531 4.881 4.350 0.000 0.000 0.287 60 T C 0.144 174.855 174.700 0.017 0.000 0.970 60 T CA 0.034 62.143 62.100 0.015 0.000 0.980 60 T CB 0.097 68.974 68.868 0.015 0.000 0.924 60 T HN 0.603 nan 8.240 nan 0.000 0.456 61 I N 0.094 120.674 120.570 0.015 0.000 2.740 61 I HA 0.788 4.958 4.170 0.000 0.000 0.303 61 I C -0.593 175.533 176.117 0.014 0.000 1.044 61 I CA -1.303 60.007 61.300 0.017 0.000 1.064 61 I CB 2.198 40.208 38.000 0.016 0.000 1.249 61 I HN 0.378 nan 8.210 nan 0.000 0.433 62 K N 5.403 125.812 120.400 0.015 0.000 2.502 62 K HA 0.635 4.955 4.320 0.000 0.000 0.254 62 K C -1.801 174.806 176.600 0.012 0.000 0.947 62 K CA -0.472 55.822 56.287 0.013 0.000 0.834 62 K CB 1.588 34.096 32.500 0.013 0.000 1.112 62 K HN 0.767 nan 8.250 nan 0.000 0.427 63 I N 3.625 124.201 120.570 0.010 0.000 2.412 63 I HA 0.311 4.481 4.170 0.000 0.000 0.296 63 I C -0.146 175.976 176.117 0.008 0.000 0.987 63 I CA -0.688 60.617 61.300 0.009 0.000 1.180 63 I CB 2.129 40.134 38.000 0.008 0.000 1.340 63 I HN 0.719 nan 8.210 nan 0.000 0.455 64 T N 2.507 117.065 114.554 0.007 0.000 2.876 64 T HA 0.862 5.212 4.350 0.000 0.000 0.289 64 T C -0.737 173.966 174.700 0.005 0.000 1.014 64 T CA -0.843 61.261 62.100 0.006 0.000 0.986 64 T CB 2.032 70.904 68.868 0.006 0.000 1.021 64 T HN 0.686 nan 8.240 nan 0.000 0.458 65 A N 2.459 125.281 122.820 0.005 0.000 2.359 65 A HA 0.758 5.078 4.320 0.000 0.000 0.303 65 A C -0.798 176.788 177.584 0.003 0.000 1.066 65 A CA -0.801 51.239 52.037 0.004 0.000 0.730 65 A CB 1.296 20.299 19.000 0.004 0.000 1.211 65 A HN 0.742 nan 8.150 nan 0.000 0.439 66 E N 1.136 121.337 120.200 0.003 0.000 2.241 66 E HA 0.672 5.022 4.350 0.000 0.000 0.263 66 E C -0.060 176.541 176.600 0.002 0.000 0.882 66 E CA 0.038 56.440 56.400 0.002 0.000 0.769 66 E CB 1.937 31.639 29.700 0.002 0.000 1.185 66 E HN 1.524 nan 8.360 nan 0.000 0.415 67 G N 0.605 109.406 108.800 0.002 0.000 2.359 67 G HA2 0.237 4.198 3.960 0.000 0.000 0.293 67 G HA3 0.237 4.198 3.960 0.000 0.000 0.293 67 G C 0.198 175.098 174.900 0.002 0.000 1.300 67 G CA -0.164 44.938 45.100 0.002 0.000 0.888 67 G HN 0.356 nan 8.290 nan 0.000 0.541 68 A N -0.723 122.097 122.820 0.001 0.000 2.015 68 A HA 0.212 4.533 4.320 0.000 0.000 0.219 68 A C 1.436 179.021 177.584 0.001 0.000 1.163 68 A CA 2.530 54.568 52.037 0.001 0.000 0.646 68 A CB -0.341 18.660 19.000 0.001 0.000 0.806 68 A HN 1.259 nan 8.150 nan 0.000 0.448 69 D N -1.756 118.645 120.400 0.002 0.000 2.772 69 D HA 0.516 5.156 4.640 0.000 0.000 0.272 69 D C 0.858 177.159 176.300 0.002 0.000 1.314 69 D CA 0.354 54.355 54.000 0.002 0.000 0.835 69 D CB -0.217 40.584 40.800 0.002 0.000 1.080 69 D HN 0.156 nan 8.370 nan 0.000 0.482 70 A N 0.780 123.601 122.820 0.002 0.000 1.902 70 A HA 0.098 4.418 4.320 0.000 0.000 0.217 70 A C 2.328 179.913 177.584 0.002 0.000 1.181 70 A CA 1.678 53.716 52.037 0.002 0.000 0.623 70 A CB -0.749 18.252 19.000 0.002 0.000 0.818 70 A HN 0.420 nan 8.150 nan 0.000 0.443 71 A N -0.255 122.566 122.820 0.002 0.000 1.933 71 A HA -0.182 4.138 4.320 0.000 0.000 0.218 71 A C 1.929 179.514 177.584 0.002 0.000 1.175 71 A CA 1.732 53.770 52.037 0.002 0.000 0.628 71 A CB -0.491 18.510 19.000 0.002 0.000 0.814 71 A HN 0.651 nan 8.150 nan 0.000 0.444 72 E N -0.330 119.871 120.200 0.002 0.000 2.072 72 E HA -0.033 4.318 4.350 0.000 0.000 0.190 72 E C 2.387 178.989 176.600 0.002 0.000 0.982 72 E CA 0.760 57.161 56.400 0.002 0.000 0.803 72 E CB -0.299 29.402 29.700 0.002 0.000 0.755 72 E HN 0.604 nan 8.360 nan 0.000 0.453 73 A N 1.597 124.418 122.820 0.002 0.000 1.859 73 A HA -0.247 4.073 4.320 0.000 0.000 0.217 73 A C 2.193 179.779 177.584 0.003 0.000 1.198 73 A CA 1.649 53.688 52.037 0.003 0.000 0.629 73 A CB -0.458 18.544 19.000 0.003 0.000 0.830 73 A HN 0.140 nan 8.150 nan 0.000 0.446 74 M N -0.655 118.947 119.600 0.003 0.000 2.117 74 M HA -0.138 4.343 4.480 0.000 0.000 0.262 74 M C 2.520 178.822 176.300 0.003 0.000 1.065 74 M CA 1.651 56.953 55.300 0.003 0.000 1.114 74 M CB -1.479 31.123 32.600 0.003 0.000 1.361 74 M HN 0.525 nan 8.290 nan 0.000 0.408 75 A N 0.020 122.841 122.820 0.002 0.000 1.902 75 A HA 0.013 4.333 4.320 0.000 0.000 0.217 75 A C 2.413 179.998 177.584 0.002 0.000 1.181 75 A CA 2.001 54.039 52.037 0.002 0.000 0.623 75 A CB -0.839 18.163 19.000 0.002 0.000 0.818 75 A HN 0.477 nan 8.150 nan 0.000 0.443 76 A N -0.242 122.579 122.820 0.002 0.000 1.877 76 A HA -0.019 4.301 4.320 0.000 0.000 0.216 76 A C 2.176 179.762 177.584 0.002 0.000 1.186 76 A CA 1.496 53.534 52.037 0.002 0.000 0.620 76 A CB -0.597 18.404 19.000 0.002 0.000 0.822 76 A HN 0.461 nan 8.150 nan 0.000 0.443 77 L N -0.861 120.364 121.223 0.003 0.000 2.056 77 L HA -0.143 4.198 4.340 0.000 0.000 0.207 77 L C 2.805 179.677 176.870 0.003 0.000 1.078 77 L CA 1.690 56.532 54.840 0.003 0.000 0.749 77 L CB -0.932 41.129 42.059 0.004 0.000 0.901 77 L HN 0.331 nan 8.230 nan 0.000 0.433 78 T N -0.782 113.774 114.554 0.003 0.000 2.684 78 T HA -0.204 4.147 4.350 0.000 0.000 0.267 78 T C 1.463 176.164 174.700 0.002 0.000 1.036 78 T CA 1.681 63.782 62.100 0.002 0.000 1.148 78 T CB -0.276 68.593 68.868 0.002 0.000 0.863 78 T HN 0.305 nan 8.240 nan 0.000 0.436 79 D N 0.697 121.098 120.400 0.002 0.000 2.144 79 D HA -0.057 4.583 4.640 0.000 0.000 0.199 79 D C 2.361 178.661 176.300 0.001 0.000 0.984 79 D CA 1.161 55.161 54.000 0.001 0.000 0.834 79 D CB -0.608 40.192 40.800 0.001 0.000 0.955 79 D HN 0.331 nan 8.370 nan 0.000 0.465 80 T N 0.974 115.529 114.554 0.001 0.000 2.746 80 T HA -0.066 4.285 4.350 0.000 0.000 0.267 80 T C 2.218 176.918 174.700 0.001 0.000 1.039 80 T CA 0.547 62.648 62.100 0.001 0.000 1.142 80 T CB -0.260 68.609 68.868 0.002 0.000 0.866 80 T HN 0.119 nan 8.240 nan 0.000 0.444 81 L N 0.546 121.770 121.223 0.001 0.000 2.083 81 L HA -0.075 4.265 4.340 0.000 0.000 0.209 81 L C 2.931 179.801 176.870 -0.000 0.000 1.083 81 L CA 1.182 56.023 54.840 0.001 0.000 0.752 81 L CB -0.544 41.516 42.059 0.002 0.000 0.899 81 L HN 0.251 nan 8.230 nan 0.000 0.433 82 A N -0.384 122.436 122.820 0.000 0.000 1.874 82 A HA -0.152 4.168 4.320 0.000 0.000 0.214 82 A C 2.327 179.911 177.584 -0.001 0.000 1.189 82 A CA 1.132 53.169 52.037 -0.000 0.000 0.615 82 A CB -0.293 18.707 19.000 0.000 0.000 0.830 82 A HN 0.194 nan 8.150 nan 0.000 0.443 83 K N -0.228 120.172 120.400 -0.001 0.000 2.059 83 K HA -0.166 4.154 4.320 0.000 0.000 0.212 83 K C 1.342 177.941 176.600 -0.002 0.000 1.050 83 K CA 1.641 57.927 56.287 -0.001 0.000 0.927 83 K CB -0.071 32.429 32.500 -0.000 0.000 0.714 83 K HN 0.370 nan 8.250 nan 0.000 0.447 84 E N -0.650 119.549 120.200 -0.002 0.000 2.502 84 E HA 0.011 4.361 4.350 0.000 0.000 0.194 84 E C 0.685 177.283 176.600 -0.004 0.000 1.062 84 E CA 0.567 56.966 56.400 -0.003 0.000 0.867 84 E CB 0.454 30.152 29.700 -0.002 0.000 0.888 84 E HN 0.519 nan 8.360 nan 0.000 0.510 85 G N 1.649 110.447 108.800 -0.003 0.000 2.283 85 G HA2 -0.272 3.688 3.960 0.000 0.000 0.280 85 G HA3 -0.272 3.688 3.960 0.000 0.000 0.280 85 G C 0.664 175.561 174.900 -0.006 0.000 1.029 85 G CA 0.432 45.529 45.100 -0.004 0.000 0.840 85 G HN 0.206 nan 8.290 nan 0.000 0.505 86 L N -0.650 120.570 121.223 -0.005 0.000 2.262 86 L HA 0.746 5.087 4.340 0.000 0.000 0.197 86 L C 1.663 178.530 176.870 -0.004 0.000 1.073 86 L CA 2.122 56.959 54.840 -0.005 0.000 0.800 86 L CB -0.806 41.251 42.059 -0.004 0.000 0.987 86 L HN 1.008 nan 8.230 nan 0.000 0.470 87 A N -0.931 121.888 122.820 -0.002 0.000 2.606 87 A HA 0.692 5.012 4.320 0.000 0.000 0.293 87 A C -1.035 176.550 177.584 0.001 0.000 1.082 87 A CA -0.466 51.571 52.037 -0.000 0.000 0.685 87 A CB 1.522 20.523 19.000 0.002 0.000 1.284 87 A HN 0.192 nan 8.150 nan 0.000 0.408 88 E N 0.000 120.201 120.200 0.001 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.401 56.400 0.002 0.000 0.976 88 E CB 0.000 29.700 29.700 0.001 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440