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 2ewi_1_A DATA FIRST_RESID 1 DATA SEQUENCE APKAPADGLK MDKTKQPVVY NHSTHKAVKC GDCHHPVNGK EDYQKCATAG DATA SEQUENCE CHDNMDKKDK SAKGYYHAMH DKGTKFKSCV GCHLETAGAD AAKKKELTGC DATA SEQUENCE KGSKCHS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.467 177.584 -0.195 0.000 1.274 1 A CA 0.000 51.957 52.037 -0.134 0.000 0.836 1 A CB 0.000 18.942 19.000 -0.096 0.000 0.831 2 P HA 0.369 nan 4.420 nan 0.000 0.264 2 P C -0.701 176.430 177.300 -0.282 0.000 1.183 2 P CA 0.554 63.400 63.100 -0.425 0.000 0.763 2 P CB 0.322 31.469 31.700 -0.923 0.000 0.807 3 K N 1.698 121.971 120.400 -0.212 0.000 2.203 3 K HA 0.699 5.019 4.320 -0.001 0.000 0.251 3 K C -0.413 176.086 176.600 -0.168 0.000 0.944 3 K CA -0.774 55.424 56.287 -0.149 0.000 0.829 3 K CB 1.056 33.491 32.500 -0.108 0.000 1.125 3 K HN 0.391 nan 8.250 nan 0.000 0.430 4 A N 3.426 126.156 122.820 -0.150 0.000 2.540 4 A HA 0.250 4.570 4.320 -0.001 0.000 0.239 4 A C -1.624 175.794 177.584 -0.278 0.000 1.061 4 A CA -0.623 51.243 52.037 -0.285 0.000 0.758 4 A CB -0.886 18.012 19.000 -0.171 0.000 0.991 4 A HN 0.636 nan 8.150 nan 0.000 0.502 5 P HA 0.458 nan 4.420 nan 0.000 0.277 5 P C 0.021 177.269 177.300 -0.087 0.000 1.271 5 P CA -0.201 62.798 63.100 -0.167 0.000 0.795 5 P CB 0.619 32.261 31.700 -0.097 0.000 1.101 6 A N 0.811 123.622 122.820 -0.015 0.000 2.507 6 A HA 0.084 4.404 4.320 -0.001 0.000 0.235 6 A C 0.335 177.959 177.584 0.067 0.000 1.070 6 A CA 0.049 52.097 52.037 0.019 0.000 0.768 6 A CB -0.733 18.278 19.000 0.018 0.000 1.011 6 A HN 0.519 nan 8.150 nan 0.000 0.502 7 D N -0.301 120.131 120.400 0.053 0.000 2.363 7 D HA 0.403 5.043 4.640 -0.001 0.000 0.240 7 D C 1.317 177.642 176.300 0.041 0.000 1.236 7 D CA 1.595 55.620 54.000 0.042 0.000 0.927 7 D CB 0.346 41.151 40.800 0.008 0.000 1.150 7 D HN 1.228 nan 8.370 nan 0.000 0.458 8 G N -0.013 108.803 108.800 0.027 0.000 2.137 8 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.237 8 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.237 8 G C 0.242 175.181 174.900 0.065 0.000 1.002 8 G CA 0.063 45.185 45.100 0.036 0.000 0.702 8 G HN 0.476 nan 8.290 nan 0.000 0.515 9 L N 0.584 121.868 121.223 0.102 0.000 2.410 9 L HA 0.474 4.813 4.340 -0.001 0.000 0.273 9 L C 0.752 177.697 176.870 0.125 0.000 1.144 9 L CA -0.268 54.655 54.840 0.137 0.000 0.863 9 L CB 0.464 42.662 42.059 0.231 0.000 1.140 9 L HN 0.176 nan 8.230 nan 0.000 0.463 10 K N 6.421 126.880 120.400 0.099 0.000 2.234 10 K HA 0.373 4.693 4.320 -0.001 0.000 0.277 10 K C -0.862 175.796 176.600 0.097 0.000 1.038 10 K CA -0.557 55.784 56.287 0.090 0.000 0.888 10 K CB 0.978 33.521 32.500 0.071 0.000 1.091 10 K HN 0.645 nan 8.250 nan 0.000 0.467 11 M N 4.627 124.290 119.600 0.104 0.000 2.077 11 M HA 0.104 4.584 4.480 -0.001 0.000 0.348 11 M C -0.641 175.734 176.300 0.126 0.000 1.252 11 M CA -0.202 55.170 55.300 0.120 0.000 1.096 11 M CB 0.756 33.424 32.600 0.113 0.000 1.568 11 M HN 0.527 nan 8.290 nan 0.000 0.456 12 D N 1.020 121.482 120.400 0.104 0.000 2.940 12 D HA 0.100 4.740 4.640 -0.001 0.000 0.366 12 D C 0.289 176.617 176.300 0.047 0.000 1.446 12 D CA -0.404 53.647 54.000 0.085 0.000 0.780 12 D CB 0.174 41.014 40.800 0.067 0.000 1.206 12 D HN 0.171 nan 8.370 nan 0.000 0.454 13 K N 0.213 120.625 120.400 0.021 0.000 2.365 13 K HA 0.048 4.368 4.320 -0.001 0.000 0.199 13 K C 1.058 177.647 176.600 -0.018 0.000 1.045 13 K CA 0.795 57.028 56.287 -0.089 0.000 0.962 13 K CB -0.183 32.075 32.500 -0.403 0.000 0.759 13 K HN 0.585 nan 8.250 nan 0.000 0.469 14 T N -2.945 111.655 114.554 0.077 0.000 2.888 14 T HA 0.360 4.710 4.350 -0.001 0.000 0.288 14 T C 0.577 175.335 174.700 0.095 0.000 1.063 14 T CA -0.878 61.286 62.100 0.107 0.000 1.010 14 T CB 1.903 70.891 68.868 0.200 0.000 1.214 14 T HN -0.153 nan 8.240 nan 0.000 0.533 15 K N 0.342 120.791 120.400 0.082 0.000 2.505 15 K HA 0.105 4.425 4.320 -0.001 0.000 0.192 15 K C 0.218 176.868 176.600 0.082 0.000 1.025 15 K CA 0.260 56.587 56.287 0.067 0.000 1.086 15 K CB 0.144 32.670 32.500 0.042 0.000 0.840 15 K HN 0.377 nan 8.250 nan 0.000 0.514 16 Q N 1.004 120.880 119.800 0.126 0.000 2.831 16 Q HA 0.211 4.551 4.340 -0.001 0.000 0.366 16 Q C -2.579 173.574 176.000 0.254 0.000 0.899 16 Q CA -1.729 54.174 55.803 0.166 0.000 0.987 16 Q CB 0.864 29.661 28.738 0.097 0.000 1.382 16 Q HN 0.137 nan 8.270 nan 0.000 0.403 17 P HA 0.182 nan 4.420 nan 0.000 0.272 17 P C -0.235 177.148 177.300 0.139 0.000 1.223 17 P CA -0.182 63.011 63.100 0.155 0.000 0.784 17 P CB 1.380 33.146 31.700 0.109 0.000 0.923 18 V N 2.297 122.266 119.914 0.092 0.000 2.709 18 V HA 0.210 4.329 4.120 -0.001 0.000 0.308 18 V C 0.157 176.279 176.094 0.047 0.000 1.062 18 V CA -0.871 61.442 62.300 0.022 0.000 0.901 18 V CB 2.458 34.234 31.823 -0.078 0.000 1.003 18 V HN 0.257 nan 8.190 nan 0.000 0.425 19 V N 4.340 124.280 119.914 0.043 0.000 2.465 19 V HA 0.357 4.477 4.120 -0.001 0.000 0.279 19 V C -0.839 175.306 176.094 0.085 0.000 1.045 19 V CA -0.429 61.909 62.300 0.063 0.000 0.938 19 V CB 1.266 33.113 31.823 0.040 0.000 0.986 19 V HN 0.773 nan 8.190 nan 0.000 0.467 20 Y N 5.152 125.440 120.300 -0.020 0.000 2.341 20 Y HA 0.514 5.064 4.550 -0.001 0.000 0.338 20 Y C -0.084 175.811 175.900 -0.008 0.000 0.965 20 Y CA -0.992 57.071 58.100 -0.061 0.000 1.108 20 Y CB 1.431 39.803 38.460 -0.147 0.000 1.180 20 Y HN 0.627 nan 8.280 nan 0.000 0.458 21 N N 5.225 123.449 118.700 -0.793 0.000 2.446 21 N HA 0.120 4.859 4.740 -0.001 0.000 0.265 21 N C 0.054 175.159 175.510 -0.676 0.000 0.975 21 N CA -0.382 52.376 53.050 -0.487 0.000 0.928 21 N CB 1.039 39.409 38.487 -0.196 0.000 1.160 21 N HN 0.902 nan 8.380 nan 0.000 0.495 22 H N 0.565 119.408 119.070 -0.379 0.000 2.421 22 H HA -0.120 4.436 4.556 -0.001 0.000 0.298 22 H C 1.954 177.288 175.328 0.010 0.000 1.087 22 H CA 2.075 58.072 56.048 -0.086 0.000 1.330 22 H CB 0.404 30.218 29.762 0.087 0.000 1.388 22 H HN 0.574 nan 8.280 nan 0.000 0.526 23 S N -0.407 115.338 115.700 0.075 0.000 2.447 23 S HA -0.138 4.331 4.470 -0.001 0.000 0.233 23 S C 1.987 176.587 174.600 -0.000 0.000 1.006 23 S CA 1.196 59.425 58.200 0.048 0.000 0.957 23 S CB -0.565 62.646 63.200 0.018 0.000 0.773 23 S HN 0.572 nan 8.310 nan 0.000 0.507 24 T N -2.066 112.456 114.554 -0.053 0.000 3.129 24 T HA 0.185 4.534 4.350 -0.001 0.000 0.251 24 T C 0.544 175.028 174.700 -0.360 0.000 1.117 24 T CA 0.364 62.351 62.100 -0.189 0.000 1.034 24 T CB -0.503 68.221 68.868 -0.240 0.000 0.968 24 T HN 0.632 nan 8.240 nan 0.000 0.526 25 H N -0.165 118.891 119.070 -0.024 0.000 2.581 25 H HA 0.435 4.991 4.556 -0.001 0.000 0.275 25 H C 1.556 176.924 175.328 0.067 0.000 1.126 25 H CA -0.473 55.597 56.048 0.037 0.000 1.097 25 H CB 0.439 30.256 29.762 0.091 0.000 1.626 25 H HN 0.256 nan 8.280 nan 0.000 0.565 26 K N 0.657 121.122 120.400 0.107 0.000 2.280 26 K HA -0.019 4.301 4.320 -0.001 0.000 0.202 26 K C 1.925 178.576 176.600 0.085 0.000 1.047 26 K CA 0.923 57.273 56.287 0.106 0.000 0.942 26 K CB 0.156 32.694 32.500 0.064 0.000 0.739 26 K HN 0.268 nan 8.250 nan 0.000 0.457 27 A N 1.096 123.950 122.820 0.057 0.000 2.209 27 A HA 0.012 4.331 4.320 -0.001 0.000 0.212 27 A C 0.792 178.417 177.584 0.068 0.000 1.158 27 A CA 0.405 52.470 52.037 0.047 0.000 0.742 27 A CB 0.078 19.089 19.000 0.018 0.000 0.790 27 A HN 0.001 nan 8.150 nan 0.000 0.472 28 V N 1.756 121.731 119.914 0.102 0.000 2.439 28 V HA 0.194 4.314 4.120 -0.001 0.000 0.282 28 V C 0.418 176.578 176.094 0.111 0.000 1.039 28 V CA -0.973 61.392 62.300 0.107 0.000 0.913 28 V CB 1.275 33.181 31.823 0.139 0.000 0.983 28 V HN 0.636 nan 8.190 nan 0.000 0.460 29 K N 3.128 123.582 120.400 0.091 0.000 2.414 29 K HA 0.108 4.428 4.320 -0.001 0.000 0.272 29 K C 0.909 177.579 176.600 0.116 0.000 0.993 29 K CA -0.290 56.056 56.287 0.099 0.000 0.964 29 K CB 0.430 32.980 32.500 0.083 0.000 0.925 29 K HN 0.601 nan 8.250 nan 0.000 0.487 30 C N 2.587 121.987 119.300 0.165 0.000 2.401 30 C HA -0.099 4.360 4.460 -0.001 0.000 0.276 30 C C 2.477 177.543 174.990 0.125 0.000 1.233 30 C CA 1.171 60.336 59.018 0.245 0.000 1.753 30 C CB -1.456 26.506 27.740 0.370 0.000 2.029 30 C HN 1.062 nan 8.230 nan 0.000 0.478 31 G N -0.180 108.664 108.800 0.073 0.000 2.776 31 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.209 31 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.209 31 G C 0.932 175.788 174.900 -0.074 0.000 1.145 31 G CA 0.503 45.583 45.100 -0.033 0.000 0.791 31 G HN 0.480 nan 8.290 nan 0.000 0.530 32 D N -0.637 119.747 120.400 -0.027 0.000 2.277 32 D HA 0.014 4.654 4.640 -0.001 0.000 0.208 32 D C 2.045 178.272 176.300 -0.122 0.000 0.962 32 D CA 0.426 54.417 54.000 -0.015 0.000 0.865 32 D CB 0.195 41.017 40.800 0.037 0.000 0.939 32 D HN 0.332 nan 8.370 nan 0.000 0.510 33 C N -0.811 118.351 119.300 -0.230 0.000 2.393 33 C HA 0.104 4.564 4.460 -0.001 0.000 0.332 33 C C 1.008 175.658 174.990 -0.568 0.000 1.423 33 C CA -0.261 58.511 59.018 -0.411 0.000 2.097 33 C CB -0.472 26.934 27.740 -0.558 0.000 2.274 33 C HN 0.331 nan 8.230 nan 0.000 0.570 34 H N 2.470 121.310 119.070 -0.385 0.000 2.998 34 H HA 0.163 4.718 4.556 -0.001 0.000 0.241 34 H C 0.105 175.037 175.328 -0.661 0.000 1.852 34 H CA 0.273 55.931 56.048 -0.650 0.000 1.419 34 H CB -0.880 28.216 29.762 -1.109 0.000 1.793 34 H HN 0.729 nan 8.280 nan 0.000 0.553 35 H N -0.478 118.293 119.070 -0.498 0.000 2.546 35 H HA 0.355 4.910 4.556 -0.001 0.000 0.365 35 H C -2.716 172.374 175.328 -0.397 0.000 1.220 35 H CA -2.821 52.837 56.048 -0.649 0.000 1.386 35 H CB -0.152 28.671 29.762 -1.566 0.000 1.510 35 H HN 0.100 nan 8.280 nan 0.000 0.591 36 P HA 0.069 nan 4.420 nan 0.000 0.268 36 P C -0.885 176.507 177.300 0.153 0.000 1.204 36 P CA -0.006 63.116 63.100 0.036 0.000 0.768 36 P CB 0.686 32.449 31.700 0.106 0.000 0.842 37 V N 4.068 124.021 119.914 0.064 0.000 2.623 37 V HA 0.276 4.396 4.120 -0.001 0.000 0.304 37 V C 0.183 176.312 176.094 0.058 0.000 1.054 37 V CA -0.718 61.633 62.300 0.086 0.000 0.882 37 V CB 1.424 33.268 31.823 0.034 0.000 1.002 37 V HN 0.631 nan 8.190 nan 0.000 0.424 38 N N 3.672 122.412 118.700 0.067 0.000 2.721 38 N HA -0.230 4.510 4.740 -0.001 0.000 0.249 38 N C 1.168 176.706 175.510 0.047 0.000 1.072 38 N CA 1.583 54.662 53.050 0.049 0.000 0.710 38 N CB -0.921 37.587 38.487 0.035 0.000 0.993 38 N HN 1.643 nan 8.380 nan 0.000 0.547 39 G N -1.318 107.517 108.800 0.059 0.000 2.176 39 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.253 39 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.253 39 G C -0.106 174.824 174.900 0.050 0.000 0.979 39 G CA 0.807 45.940 45.100 0.055 0.000 0.641 39 G HN 0.515 nan 8.290 nan 0.000 0.530 40 K N 0.661 121.087 120.400 0.042 0.000 2.443 40 K HA 0.429 4.749 4.320 -0.001 0.000 0.252 40 K C -0.318 176.292 176.600 0.016 0.000 0.933 40 K CA -0.818 55.493 56.287 0.040 0.000 0.792 40 K CB 2.086 34.610 32.500 0.041 0.000 1.185 40 K HN 0.279 nan 8.250 nan 0.000 0.425 41 E N 1.961 122.176 120.200 0.024 0.000 2.529 41 E HA -0.110 4.240 4.350 -0.001 0.000 0.259 41 E C -0.653 175.890 176.600 -0.095 0.000 0.966 41 E CA 0.633 56.989 56.400 -0.072 0.000 0.937 41 E CB 0.427 30.135 29.700 0.012 0.000 0.923 41 E HN 0.315 nan 8.360 nan 0.000 0.468 42 D N 2.874 123.105 120.400 -0.282 0.000 2.349 42 D HA 0.085 4.724 4.640 -0.001 0.000 0.232 42 D C -0.557 175.562 176.300 -0.301 0.000 1.071 42 D CA -0.358 53.524 54.000 -0.196 0.000 0.832 42 D CB 0.603 41.281 40.800 -0.204 0.000 1.086 42 D HN 0.472 nan 8.370 nan 0.000 0.504 43 Y N 1.478 121.727 120.300 -0.085 0.000 2.493 43 Y HA 0.124 4.673 4.550 -0.000 0.000 0.275 43 Y C 1.276 177.133 175.900 -0.070 0.000 1.183 43 Y CA -0.290 57.719 58.100 -0.151 0.000 1.258 43 Y CB 0.441 38.740 38.460 -0.268 0.000 1.108 43 Y HN 0.216 nan 8.280 nan 0.000 0.521 44 Q N 0.839 120.673 119.800 0.056 0.000 2.492 44 Q HA 0.090 4.429 4.340 -0.001 0.000 0.238 44 Q C 0.030 176.074 176.000 0.074 0.000 1.045 44 Q CA -0.264 55.570 55.803 0.051 0.000 0.934 44 Q CB 0.661 29.414 28.738 0.025 0.000 1.276 44 Q HN 0.203 nan 8.270 nan 0.000 0.521 45 K N 0.297 120.740 120.400 0.072 0.000 2.485 45 K HA -0.063 4.256 4.320 -0.001 0.000 0.277 45 K C 0.747 177.409 176.600 0.103 0.000 0.990 45 K CA -0.419 55.922 56.287 0.090 0.000 0.994 45 K CB 0.375 32.916 32.500 0.069 0.000 0.906 45 K HN 0.711 nan 8.250 nan 0.000 0.488 46 C N 1.808 121.190 119.300 0.137 0.000 2.411 46 C HA -0.132 4.327 4.460 -0.001 0.000 0.279 46 C C 2.011 177.178 174.990 0.294 0.000 1.288 46 C CA 0.933 60.078 59.018 0.212 0.000 1.764 46 C CB -0.949 26.898 27.740 0.178 0.000 1.974 46 C HN 0.862 nan 8.230 nan 0.000 0.498 47 A N -0.054 122.893 122.820 0.211 0.000 2.370 47 A HA 0.241 4.561 4.320 -0.001 0.000 0.238 47 A C 0.798 178.410 177.584 0.046 0.000 1.289 47 A CA 0.132 52.237 52.037 0.115 0.000 0.885 47 A CB -0.533 18.393 19.000 -0.124 0.000 0.961 47 A HN 0.502 nan 8.150 nan 0.000 0.499 48 T N 1.946 116.531 114.554 0.052 0.000 2.934 48 T HA 0.289 4.639 4.350 -0.001 0.000 0.321 48 T C 0.875 175.582 174.700 0.011 0.000 1.080 48 T CA 0.598 62.712 62.100 0.023 0.000 1.132 48 T CB 0.398 69.280 68.868 0.022 0.000 1.039 48 T HN 0.684 nan 8.240 nan 0.000 0.543 49 A N 2.135 124.956 122.820 0.002 0.000 2.567 49 A HA 0.460 4.780 4.320 -0.001 0.000 0.240 49 A C 1.702 179.282 177.584 -0.007 0.000 1.053 49 A CA 0.283 52.319 52.037 -0.002 0.000 0.755 49 A CB -0.895 18.103 19.000 -0.002 0.000 0.978 49 A HN 1.699 nan 8.150 nan 0.000 0.507 50 G N 0.516 109.309 108.800 -0.011 0.000 2.225 50 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.254 50 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.254 50 G C 0.768 175.637 174.900 -0.052 0.000 0.988 50 G CA 0.603 45.690 45.100 -0.021 0.000 0.625 50 G HN 1.044 nan 8.290 nan 0.000 0.527 51 C N -0.434 118.826 119.300 -0.067 0.000 2.131 51 C HA 0.561 5.021 4.460 -0.001 0.000 0.077 51 C C 1.156 175.995 174.990 -0.252 0.000 2.551 51 C CA -0.125 58.790 59.018 -0.172 0.000 1.751 51 C CB -0.413 27.285 27.740 -0.070 0.000 2.559 51 C HN 0.478 nan 8.230 nan 0.000 0.278 52 H N 1.912 121.064 119.070 0.136 0.000 2.553 52 H HA 0.139 4.695 4.556 -0.001 0.000 0.222 52 H C -0.204 175.234 175.328 0.182 0.000 1.779 52 H CA 0.246 56.411 56.048 0.195 0.000 1.241 52 H CB -0.551 29.371 29.762 0.266 0.000 1.647 52 H HN 0.655 nan 8.280 nan 0.000 0.523 53 D N -1.037 119.442 120.400 0.132 0.000 2.349 53 D HA -0.096 4.544 4.640 -0.001 0.000 0.214 53 D C 0.401 176.741 176.300 0.068 0.000 1.063 53 D CA -0.228 53.812 54.000 0.066 0.000 0.847 53 D CB 0.173 40.988 40.800 0.024 0.000 0.933 53 D HN 0.051 nan 8.370 nan 0.000 0.513 54 N N 1.203 119.975 118.700 0.121 0.000 2.437 54 N HA 0.062 4.802 4.740 -0.001 0.000 0.243 54 N C 0.338 175.934 175.510 0.142 0.000 1.041 54 N CA -0.233 52.880 53.050 0.106 0.000 0.940 54 N CB 0.764 39.313 38.487 0.103 0.000 1.133 54 N HN -0.073 nan 8.380 nan 0.000 0.506 55 M N 0.884 120.536 119.600 0.087 0.000 2.568 55 M HA 0.041 4.520 4.480 -0.001 0.000 0.226 55 M C 0.010 176.363 176.300 0.088 0.000 1.148 55 M CA -0.020 55.337 55.300 0.095 0.000 1.007 55 M CB -1.207 31.409 32.600 0.026 0.000 1.651 55 M HN 0.418 nan 8.290 nan 0.000 0.488 56 D N 1.893 122.338 120.400 0.075 0.000 2.336 56 D HA 0.043 4.683 4.640 -0.001 0.000 0.249 56 D C 1.104 177.429 176.300 0.042 0.000 1.213 56 D CA 0.096 54.119 54.000 0.038 0.000 0.870 56 D CB 0.933 41.745 40.800 0.020 0.000 1.076 56 D HN 0.350 nan 8.370 nan 0.000 0.483 57 K N 2.888 123.272 120.400 -0.027 0.000 2.504 57 K HA -0.049 4.271 4.320 -0.001 0.000 0.195 57 K C 0.791 177.245 176.600 -0.243 0.000 1.036 57 K CA 0.705 56.898 56.287 -0.157 0.000 0.984 57 K CB 0.177 32.444 32.500 -0.388 0.000 0.788 57 K HN 0.234 nan 8.250 nan 0.000 0.488 58 K N 0.911 121.236 120.400 -0.126 0.000 2.379 58 K HA 0.010 4.330 4.320 -0.001 0.000 0.194 58 K C -0.225 176.360 176.600 -0.026 0.000 1.031 58 K CA 0.050 56.283 56.287 -0.091 0.000 1.037 58 K CB 0.127 32.578 32.500 -0.081 0.000 0.824 58 K HN 0.209 nan 8.250 nan 0.000 0.516 59 D N 1.193 121.599 120.400 0.009 0.000 2.414 59 D HA -0.013 4.627 4.640 -0.001 0.000 0.242 59 D C 0.484 176.770 176.300 -0.023 0.000 1.129 59 D CA 0.370 54.374 54.000 0.007 0.000 0.885 59 D CB 0.725 41.551 40.800 0.044 0.000 1.198 59 D HN -0.216 nan 8.370 nan 0.000 0.437 60 K N 1.644 121.956 120.400 -0.147 0.000 2.438 60 K HA 0.115 4.434 4.320 -0.001 0.000 0.205 60 K C 0.303 176.612 176.600 -0.485 0.000 1.033 60 K CA -0.226 55.782 56.287 -0.466 0.000 1.089 60 K CB 0.146 32.450 32.500 -0.326 0.000 0.857 60 K HN 0.485 nan 8.250 nan 0.000 0.522 61 S N -0.009 115.582 115.700 -0.182 0.000 2.641 61 S HA 0.330 4.800 4.470 -0.001 0.000 0.261 61 S C 1.399 176.025 174.600 0.043 0.000 1.257 61 S CA 0.061 58.221 58.200 -0.067 0.000 0.983 61 S CB 1.259 64.453 63.200 -0.010 0.000 0.990 61 S HN 0.159 nan 8.310 nan 0.000 0.572 62 A N 0.146 123.019 122.820 0.088 0.000 2.216 62 A HA 0.061 4.381 4.320 -0.001 0.000 0.214 62 A C 1.805 179.472 177.584 0.137 0.000 1.160 62 A CA 0.854 52.991 52.037 0.167 0.000 0.725 62 A CB -0.635 18.424 19.000 0.098 0.000 0.784 62 A HN 0.847 nan 8.150 nan 0.000 0.472 63 K N -0.415 120.056 120.400 0.119 0.000 2.367 63 K HA 0.116 4.436 4.320 -0.001 0.000 0.194 63 K C 0.891 177.646 176.600 0.258 0.000 1.027 63 K CA 0.277 56.631 56.287 0.112 0.000 1.075 63 K CB 0.361 32.896 32.500 0.058 0.000 0.845 63 K HN 0.344 nan 8.250 nan 0.000 0.529 64 G N 0.661 109.640 108.800 0.300 0.000 2.367 64 G HA2 -0.086 3.874 3.960 -0.001 0.000 0.280 64 G HA3 -0.086 3.874 3.960 -0.001 0.000 0.280 64 G C 0.066 175.213 174.900 0.412 0.000 1.175 64 G CA -0.187 45.103 45.100 0.316 0.000 1.001 64 G HN 0.207 nan 8.290 nan 0.000 0.437 65 Y N 3.665 124.116 120.300 0.251 0.000 2.133 65 Y HA -0.215 4.335 4.550 -0.001 0.000 0.287 65 Y C 2.363 178.373 175.900 0.184 0.000 1.134 65 Y CA 1.866 60.081 58.100 0.193 0.000 1.133 65 Y CB -0.184 38.377 38.460 0.168 0.000 0.987 65 Y HN 0.652 nan 8.280 nan 0.000 0.502 66 Y N 0.198 120.611 120.300 0.189 0.000 2.128 66 Y HA -0.362 4.188 4.550 -0.000 0.000 0.284 66 Y C 2.751 178.757 175.900 0.177 0.000 1.154 66 Y CA 2.415 60.611 58.100 0.159 0.000 1.149 66 Y CB -1.025 37.500 38.460 0.108 0.000 0.976 66 Y HN 0.424 nan 8.280 nan 0.000 0.505 67 H N -0.030 119.191 119.070 0.251 0.000 2.353 67 H HA -0.187 4.369 4.556 -0.001 0.000 0.298 67 H C 2.086 177.384 175.328 -0.050 0.000 1.103 67 H CA 2.031 58.159 56.048 0.133 0.000 1.293 67 H CB -0.548 29.298 29.762 0.140 0.000 1.372 67 H HN 0.383 nan 8.280 nan 0.000 0.501 68 A N 0.125 122.788 122.820 -0.261 0.000 2.067 68 A HA -0.078 4.242 4.320 -0.001 0.000 0.219 68 A C 1.988 179.262 177.584 -0.517 0.000 1.158 68 A CA 1.604 53.354 52.037 -0.479 0.000 0.661 68 A CB -0.242 18.349 19.000 -0.682 0.000 0.801 68 A HN 0.467 nan 8.150 nan 0.000 0.452 69 M N -2.002 117.272 119.600 -0.543 0.000 2.516 69 M HA 0.159 4.639 4.480 -0.001 0.000 0.259 69 M C 1.071 176.896 176.300 -0.792 0.000 1.146 69 M CA 1.085 55.966 55.300 -0.698 0.000 1.122 69 M CB -0.889 31.205 32.600 -0.843 0.000 1.341 69 M HN 0.572 nan 8.290 nan 0.000 0.478 70 H N -1.011 117.757 119.070 -0.504 0.000 3.205 70 H HA 0.238 4.794 4.556 -0.000 0.000 0.252 70 H C -0.147 175.037 175.328 -0.241 0.000 1.015 70 H CA -0.214 55.586 56.048 -0.413 0.000 1.192 70 H CB 0.734 30.108 29.762 -0.647 0.000 1.474 70 H HN 0.110 nan 8.280 nan 0.000 0.484 71 D N 0.929 121.243 120.400 -0.143 0.000 2.294 71 D HA 0.250 4.889 4.640 -0.001 0.000 0.250 71 D C 0.034 176.271 176.300 -0.105 0.000 1.058 71 D CA -0.269 53.693 54.000 -0.064 0.000 0.950 71 D CB 1.508 42.312 40.800 0.006 0.000 1.158 71 D HN 0.089 nan 8.370 nan 0.000 0.453 72 K N -0.595 119.786 120.400 -0.032 0.000 2.132 72 K HA 0.522 4.841 4.320 -0.001 0.000 0.241 72 K C 0.730 177.316 176.600 -0.024 0.000 1.000 72 K CA -0.654 55.612 56.287 -0.035 0.000 0.911 72 K CB 1.238 33.733 32.500 -0.009 0.000 1.093 72 K HN 0.550 nan 8.250 nan 0.000 0.460 73 G N 0.910 109.689 108.800 -0.035 0.000 2.153 73 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.252 73 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.252 73 G C 0.157 175.030 174.900 -0.045 0.000 0.994 73 G CA 0.718 45.800 45.100 -0.030 0.000 0.698 73 G HN 0.670 nan 8.290 nan 0.000 0.521 74 T N -2.707 111.796 114.554 -0.084 0.000 2.899 74 T HA 0.597 4.946 4.350 -0.001 0.000 0.284 74 T C 1.275 175.851 174.700 -0.206 0.000 1.004 74 T CA 0.231 62.259 62.100 -0.120 0.000 1.043 74 T CB 2.168 70.926 68.868 -0.183 0.000 1.013 74 T HN 0.237 nan 8.240 nan 0.000 0.518 75 K N -0.129 120.076 120.400 -0.325 0.000 2.147 75 K HA -0.003 4.317 4.320 -0.001 0.000 0.205 75 K C -0.474 175.594 176.600 -0.887 0.000 1.049 75 K CA 0.913 56.825 56.287 -0.624 0.000 0.936 75 K CB -0.092 31.919 32.500 -0.815 0.000 0.722 75 K HN 0.609 nan 8.250 nan 0.000 0.446 76 F N 1.289 121.149 119.950 -0.150 0.000 2.508 76 F HA 0.372 4.898 4.527 -0.001 0.000 0.325 76 F C -0.132 175.578 175.800 -0.150 0.000 1.090 76 F CA -1.131 56.783 58.000 -0.144 0.000 0.945 76 F CB 1.353 40.245 39.000 -0.179 0.000 1.156 76 F HN -0.348 nan 8.300 nan 0.000 0.463 77 K N 1.575 121.989 120.400 0.022 0.000 2.401 77 K HA 0.264 4.584 4.320 -0.001 0.000 0.278 77 K C 0.363 176.898 176.600 -0.108 0.000 1.018 77 K CA -0.253 56.002 56.287 -0.053 0.000 0.981 77 K CB 0.633 33.115 32.500 -0.030 0.000 0.933 77 K HN 0.811 nan 8.250 nan 0.000 0.477 78 S N 1.180 116.774 115.700 -0.177 0.000 2.645 78 S HA 0.056 4.526 4.470 -0.001 0.000 0.266 78 S C 1.452 175.867 174.600 -0.309 0.000 1.258 78 S CA -0.937 57.097 58.200 -0.277 0.000 0.990 78 S CB 0.902 63.903 63.200 -0.333 0.000 0.967 78 S HN 0.731 nan 8.310 nan 0.000 0.556 79 C N 0.455 119.494 119.300 -0.434 0.000 2.388 79 C HA -0.096 4.364 4.460 -0.001 0.000 0.277 79 C C 2.752 177.389 174.990 -0.589 0.000 1.210 79 C CA 0.773 59.457 59.018 -0.556 0.000 1.743 79 C CB -1.847 25.517 27.740 -0.627 0.000 2.047 79 C HN 0.768 nan 8.230 nan 0.000 0.458 80 V N 1.436 121.082 119.914 -0.446 0.000 2.358 80 V HA -0.043 4.077 4.120 -0.001 0.000 0.246 80 V C 2.722 178.741 176.094 -0.126 0.000 1.047 80 V CA 2.297 64.443 62.300 -0.256 0.000 1.035 80 V CB -1.610 30.108 31.823 -0.175 0.000 0.658 80 V HN 0.676 nan 8.190 nan 0.000 0.452 81 G N -1.200 107.516 108.800 -0.140 0.000 2.446 81 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.217 81 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.217 81 G C 1.912 176.794 174.900 -0.029 0.000 1.168 81 G CA 1.291 46.346 45.100 -0.075 0.000 0.771 81 G HN 0.536 nan 8.290 nan 0.000 0.551 82 C N 0.111 119.390 119.300 -0.034 0.000 2.446 82 C HA 0.016 4.475 4.460 -0.001 0.000 0.277 82 C C 2.539 177.616 174.990 0.144 0.000 1.275 82 C CA 1.282 60.327 59.018 0.045 0.000 1.727 82 C CB -1.363 26.412 27.740 0.059 0.000 2.010 82 C HN 0.627 nan 8.230 nan 0.000 0.486 83 H N -0.229 118.825 119.070 -0.027 0.000 2.421 83 H HA -0.104 4.452 4.556 -0.001 0.000 0.298 83 H C 2.200 177.518 175.328 -0.018 0.000 1.087 83 H CA 1.562 57.598 56.048 -0.019 0.000 1.330 83 H CB -0.089 29.659 29.762 -0.024 0.000 1.388 83 H HN 0.460 nan 8.280 nan 0.000 0.526 84 L N 0.673 121.960 121.223 0.107 0.000 2.046 84 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 84 L C 2.340 179.230 176.870 0.034 0.000 1.077 84 L CA 1.260 56.132 54.840 0.053 0.000 0.747 84 L CB -0.213 41.865 42.059 0.032 0.000 0.896 84 L HN 0.334 nan 8.230 nan 0.000 0.432 85 E N -0.721 119.499 120.200 0.032 0.000 2.110 85 E HA -0.177 4.172 4.350 -0.001 0.000 0.193 85 E C 2.081 178.688 176.600 0.011 0.000 0.988 85 E CA 1.696 58.107 56.400 0.018 0.000 0.804 85 E CB -0.120 29.590 29.700 0.017 0.000 0.745 85 E HN 0.461 nan 8.360 nan 0.000 0.458 86 T N 0.970 115.532 114.554 0.014 0.000 2.708 86 T HA -0.149 4.201 4.350 -0.001 0.000 0.266 86 T C 2.023 176.706 174.700 -0.029 0.000 1.037 86 T CA 1.293 63.383 62.100 -0.017 0.000 1.146 86 T CB -0.199 68.639 68.868 -0.049 0.000 0.865 86 T HN 0.242 nan 8.240 nan 0.000 0.435 87 A N 0.738 123.545 122.820 -0.022 0.000 1.969 87 A HA 0.387 4.707 4.320 -0.001 0.000 0.218 87 A C 1.917 179.495 177.584 -0.011 0.000 1.169 87 A CA 1.555 53.579 52.037 -0.022 0.000 0.635 87 A CB -1.315 17.680 19.000 -0.009 0.000 0.810 87 A HN 0.752 nan 8.150 nan 0.000 0.445 88 G N -1.087 107.711 108.800 -0.003 0.000 2.611 88 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.301 88 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.301 88 G C 1.164 176.064 174.900 0.000 0.000 1.233 88 G CA 1.199 46.298 45.100 -0.002 0.000 0.993 88 G HN 1.588 nan 8.290 nan 0.000 0.553 89 A N -0.099 122.720 122.820 -0.002 0.000 2.275 89 A HA 0.420 4.740 4.320 -0.001 0.000 0.212 89 A C 0.946 178.529 177.584 -0.001 0.000 1.201 89 A CA 1.377 53.414 52.037 -0.000 0.000 0.843 89 A CB -0.046 18.953 19.000 -0.001 0.000 0.873 89 A HN 0.723 nan 8.150 nan 0.000 0.492 90 D N 0.658 121.056 120.400 -0.004 0.000 2.352 90 D HA 0.461 5.100 4.640 -0.001 0.000 0.245 90 D C 1.180 177.478 176.300 -0.003 0.000 1.224 90 D CA 0.474 54.470 54.000 -0.006 0.000 0.879 90 D CB 1.201 41.993 40.800 -0.013 0.000 1.057 90 D HN 0.121 nan 8.370 nan 0.000 0.491 91 A N 4.120 126.939 122.820 -0.000 0.000 1.972 91 A HA -0.046 4.274 4.320 -0.001 0.000 0.219 91 A C 2.100 179.686 177.584 0.003 0.000 1.169 91 A CA 1.681 53.721 52.037 0.004 0.000 0.635 91 A CB -0.390 18.613 19.000 0.005 0.000 0.810 91 A HN 0.635 nan 8.150 nan 0.000 0.446 92 A N -0.240 122.579 122.820 -0.001 0.000 1.877 92 A HA -0.135 4.184 4.320 -0.001 0.000 0.216 92 A C 2.102 179.682 177.584 -0.007 0.000 1.186 92 A CA 1.703 53.738 52.037 -0.003 0.000 0.620 92 A CB -0.340 18.656 19.000 -0.006 0.000 0.822 92 A HN 0.332 nan 8.150 nan 0.000 0.443 93 K N 0.130 120.521 120.400 -0.015 0.000 2.148 93 K HA -0.068 4.251 4.320 -0.001 0.000 0.204 93 K C 1.890 178.481 176.600 -0.015 0.000 1.050 93 K CA 1.242 57.513 56.287 -0.026 0.000 0.942 93 K CB -0.267 32.209 32.500 -0.039 0.000 0.724 93 K HN 0.517 nan 8.250 nan 0.000 0.446 94 K N 0.881 121.281 120.400 -0.000 0.000 2.057 94 K HA -0.185 4.135 4.320 -0.001 0.000 0.207 94 K C 2.127 178.743 176.600 0.027 0.000 1.049 94 K CA 1.359 57.656 56.287 0.016 0.000 0.931 94 K CB -0.074 32.437 32.500 0.018 0.000 0.714 94 K HN -0.092 nan 8.250 nan 0.000 0.440 95 K N 1.822 122.235 120.400 0.022 0.000 2.026 95 K HA -0.181 4.139 4.320 -0.001 0.000 0.208 95 K C 1.882 178.502 176.600 0.033 0.000 1.048 95 K CA 1.717 58.022 56.287 0.030 0.000 0.929 95 K CB -0.150 32.364 32.500 0.023 0.000 0.713 95 K HN 0.136 nan 8.250 nan 0.000 0.439 96 E N -0.306 119.903 120.200 0.015 0.000 2.077 96 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 96 E C 1.646 178.257 176.600 0.018 0.000 0.989 96 E CA 1.409 57.814 56.400 0.008 0.000 0.800 96 E CB 0.033 29.721 29.700 -0.019 0.000 0.746 96 E HN 0.370 nan 8.360 nan 0.000 0.452 97 L N -0.809 120.423 121.223 0.015 0.000 2.556 97 L HA 0.102 4.441 4.340 -0.001 0.000 0.226 97 L C 1.984 178.973 176.870 0.198 0.000 1.089 97 L CA 1.036 55.908 54.840 0.053 0.000 0.864 97 L CB 0.510 42.490 42.059 -0.132 0.000 1.067 97 L HN 0.224 nan 8.230 nan 0.000 0.477 98 T N -4.544 110.078 114.554 0.114 0.000 3.016 98 T HA 0.191 4.540 4.350 -0.001 0.000 0.271 98 T C 0.963 175.723 174.700 0.099 0.000 0.968 98 T CA 0.153 62.317 62.100 0.107 0.000 0.891 98 T CB 0.208 69.127 68.868 0.085 0.000 1.149 98 T HN 0.076 nan 8.240 nan 0.000 0.524 99 G N 0.308 109.164 108.800 0.093 0.000 2.432 99 G HA2 0.324 4.283 3.960 -0.001 0.000 0.239 99 G HA3 0.324 4.283 3.960 -0.001 0.000 0.239 99 G C 0.978 175.965 174.900 0.145 0.000 1.291 99 G CA -0.196 44.963 45.100 0.097 0.000 0.863 99 G HN 0.461 nan 8.290 nan 0.000 0.560 100 C N 0.506 119.888 119.300 0.136 0.000 2.481 100 C HA 0.210 4.669 4.460 -0.001 0.000 0.275 100 C C 1.263 176.344 174.990 0.151 0.000 1.419 100 C CA 0.368 59.488 59.018 0.170 0.000 1.773 100 C CB -1.570 26.231 27.740 0.101 0.000 1.862 100 C HN 0.779 nan 8.230 nan 0.000 0.530 101 K N -1.165 119.306 120.400 0.118 0.000 2.512 101 K HA 0.540 4.860 4.320 -0.001 0.000 0.263 101 K C 0.329 176.985 176.600 0.095 0.000 0.966 101 K CA -0.101 56.249 56.287 0.106 0.000 0.851 101 K CB 1.029 33.563 32.500 0.057 0.000 1.395 101 K HN 0.066 nan 8.250 nan 0.000 0.440 102 G N 0.620 109.473 108.800 0.088 0.000 2.258 102 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.274 102 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.274 102 G C -0.023 174.916 174.900 0.065 0.000 1.021 102 G CA 0.835 45.974 45.100 0.066 0.000 0.798 102 G HN 1.052 nan 8.290 nan 0.000 0.507 103 S N -1.780 113.970 115.700 0.084 0.000 2.768 103 S HA 0.717 5.187 4.470 -0.001 0.000 0.300 103 S C 1.195 175.824 174.600 0.048 0.000 1.122 103 S CA -0.331 57.909 58.200 0.066 0.000 0.995 103 S CB 1.485 64.735 63.200 0.084 0.000 1.195 103 S HN 0.068 nan 8.310 nan 0.000 0.547 104 K N -0.431 119.989 120.400 0.034 0.000 2.439 104 K HA 0.056 4.376 4.320 -0.001 0.000 0.197 104 K C 1.590 178.192 176.600 0.005 0.000 1.041 104 K CA 0.594 56.894 56.287 0.022 0.000 0.970 104 K CB -0.562 31.949 32.500 0.018 0.000 0.773 104 K HN 0.564 nan 8.250 nan 0.000 0.479 105 C N -0.230 119.050 119.300 -0.034 0.000 2.564 105 C HA 0.084 4.544 4.460 -0.001 0.000 0.281 105 C C 1.019 175.870 174.990 -0.232 0.000 1.314 105 C CA -0.015 58.890 59.018 -0.189 0.000 1.706 105 C CB -0.357 27.165 27.740 -0.363 0.000 2.109 105 C HN 0.349 nan 8.230 nan 0.000 0.502 106 H N 0.874 119.980 119.070 0.060 0.000 2.547 106 H HA 0.349 4.905 4.556 -0.000 0.000 0.342 106 H C 0.160 175.519 175.328 0.051 0.000 1.048 106 H CA -0.129 55.956 56.048 0.062 0.000 1.204 106 H CB 1.499 31.307 29.762 0.075 0.000 1.493 106 H HN 0.388 nan 8.280 nan 0.000 0.511 107 S N 0.000 115.801 115.700 0.169 0.000 2.498 107 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 107 S CA 0.000 58.262 58.200 0.104 0.000 1.107 107 S CB 0.000 63.248 63.200 0.081 0.000 0.593 107 S HN 0.000 nan 8.310 nan 0.000 0.517