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 3kiy_1_X DATA FIRST_RESID 3 DATA SEQUENCE TAYDVILAPV LSEKAYAGFA EGKYTFWVHP KATKTEIKNA VETAFKVKVV DATA SEQUENCE KVNTLHVRGK KKRLGRYLGK RPDRKKAIVQ VAPGQKIEAL EG 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.672 174.700 -0.046 0.000 1.109 3 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 3 T CB 0.000 68.841 68.868 -0.045 0.000 0.612 4 A N 0.099 122.850 122.820 -0.114 0.000 1.475 4 A HA -0.230 4.090 4.320 0.000 0.000 0.222 4 A C 1.021 178.408 177.584 -0.328 0.000 0.487 4 A CA 1.714 53.598 52.037 -0.255 0.000 1.107 4 A CB -2.650 16.127 19.000 -0.372 0.000 1.460 4 A HN 1.495 nan 8.150 nan 0.000 0.719 5 Y N 1.018 121.299 120.300 -0.032 0.000 2.461 5 Y HA 0.211 4.761 4.550 0.000 0.000 0.277 5 Y C 1.684 177.574 175.900 -0.017 0.000 1.182 5 Y CA 0.571 58.654 58.100 -0.029 0.000 1.276 5 Y CB 0.342 38.778 38.460 -0.040 0.000 1.087 5 Y HN 0.469 nan 8.280 nan 0.000 0.519 6 D N -1.220 119.209 120.400 0.049 0.000 2.388 6 D HA -0.019 4.621 4.640 0.000 0.000 0.208 6 D C 2.112 178.408 176.300 -0.007 0.000 1.035 6 D CA 0.576 54.585 54.000 0.015 0.000 0.875 6 D CB 0.366 41.144 40.800 -0.037 0.000 0.984 6 D HN 0.163 nan 8.370 nan 0.000 0.508 7 V N 1.502 121.405 119.914 -0.018 0.000 2.244 7 V HA -0.158 3.963 4.120 0.000 0.000 0.244 7 V C 1.003 177.128 176.094 0.052 0.000 1.042 7 V CA 0.976 63.285 62.300 0.014 0.000 1.006 7 V CB -0.178 31.635 31.823 -0.017 0.000 0.641 7 V HN 0.049 nan 8.190 nan 0.000 0.446 8 I N 0.287 120.864 120.570 0.013 0.000 2.471 8 I HA 0.117 4.287 4.170 0.000 0.000 0.286 8 I C 0.789 176.969 176.117 0.104 0.000 1.079 8 I CA 0.735 62.036 61.300 0.002 0.000 1.398 8 I CB 0.486 38.425 38.000 -0.103 0.000 1.403 8 I HN 0.048 nan 8.210 nan 0.000 0.530 9 L N 4.773 126.097 121.223 0.169 0.000 2.471 9 L HA 0.591 4.931 4.340 0.000 0.000 0.186 9 L C 0.995 178.008 176.870 0.239 0.000 1.191 9 L CA 0.209 55.167 54.840 0.195 0.000 0.835 9 L CB -0.542 41.643 42.059 0.210 0.000 1.092 9 L HN 0.688 nan 8.230 nan 0.000 0.495 10 A N -0.582 122.440 122.820 0.336 0.000 2.475 10 A HA 0.807 5.127 4.320 0.000 0.000 0.281 10 A C -2.653 175.198 177.584 0.445 0.000 1.263 10 A CA -1.274 50.984 52.037 0.368 0.000 0.776 10 A CB 1.022 20.244 19.000 0.370 0.000 1.347 10 A HN -0.010 nan 8.150 nan 0.000 0.443 11 P HA 0.405 nan 4.420 nan 0.000 0.286 11 P C 0.897 178.214 177.300 0.028 0.000 1.292 11 P CA 0.071 63.346 63.100 0.291 0.000 0.842 11 P CB 1.176 33.044 31.700 0.281 0.000 1.207 12 V N -1.324 118.449 119.914 -0.236 0.000 2.216 12 V HA -0.113 4.007 4.120 0.000 0.000 0.243 12 V C 1.555 177.513 176.094 -0.227 0.000 1.044 12 V CA 0.898 62.902 62.300 -0.494 0.000 0.995 12 V CB -1.944 29.540 31.823 -0.566 0.000 0.633 12 V HN 0.450 nan 8.190 nan 0.000 0.446 13 L N 1.453 122.596 121.223 -0.134 0.000 3.573 13 L HA -0.132 4.208 4.340 0.000 0.000 0.578 13 L C -0.160 176.588 176.870 -0.203 0.000 1.299 13 L CA 0.376 55.237 54.840 0.034 0.000 0.914 13 L CB -1.506 40.657 42.059 0.173 0.000 1.563 13 L HN 0.995 nan 8.230 nan 0.000 0.860 14 S N -2.772 112.482 115.700 -0.743 0.000 2.537 14 S HA 0.471 4.941 4.470 0.000 0.000 0.271 14 S C 0.414 174.455 174.600 -0.932 0.000 1.148 14 S CA -0.525 57.320 58.200 -0.591 0.000 0.868 14 S CB 2.065 65.067 63.200 -0.329 0.000 1.115 14 S HN 0.203 nan 8.310 nan 0.000 0.461 15 E N 2.103 121.998 120.200 -0.508 0.000 2.170 15 E HA -0.304 4.046 4.350 0.000 0.000 0.229 15 E C 1.622 177.978 176.600 -0.407 0.000 1.074 15 E CA 2.532 58.730 56.400 -0.337 0.000 0.930 15 E CB -0.254 29.361 29.700 -0.142 0.000 0.806 15 E HN 0.765 nan 8.360 nan 0.000 0.478 16 K N -0.866 119.323 120.400 -0.353 0.000 2.209 16 K HA -0.116 4.204 4.320 0.000 0.000 0.204 16 K C 1.916 178.255 176.600 -0.434 0.000 1.048 16 K CA 1.106 57.205 56.287 -0.313 0.000 0.940 16 K CB -0.208 32.149 32.500 -0.239 0.000 0.729 16 K HN 0.218 nan 8.250 nan 0.000 0.451 17 A N 0.613 123.051 122.820 -0.638 0.000 1.858 17 A HA -0.160 4.160 4.320 0.000 0.000 0.216 17 A C 1.823 178.830 177.584 -0.961 0.000 1.190 17 A CA 1.375 52.952 52.037 -0.767 0.000 0.617 17 A CB -0.868 17.622 19.000 -0.850 0.000 0.827 17 A HN 0.376 nan 8.150 nan 0.000 0.443 18 Y N -0.023 119.774 120.300 -0.838 0.000 2.145 18 Y HA -0.031 4.519 4.550 0.000 0.000 0.286 18 Y C 2.960 178.476 175.900 -0.639 0.000 1.145 18 Y CA 0.119 57.582 58.100 -1.061 0.000 1.148 18 Y CB -1.519 36.699 38.460 -0.404 0.000 0.981 18 Y HN 0.305 nan 8.280 nan 0.000 0.507 19 A N 0.671 123.344 122.820 -0.245 0.000 1.985 19 A HA -0.276 4.044 4.320 0.000 0.000 0.223 19 A C 2.537 180.018 177.584 -0.171 0.000 1.189 19 A CA 2.325 54.265 52.037 -0.161 0.000 0.658 19 A CB -1.562 17.340 19.000 -0.163 0.000 0.820 19 A HN 0.531 nan 8.150 nan 0.000 0.464 20 G N -2.864 105.769 108.800 -0.278 0.000 2.920 20 G HA2 0.126 4.086 3.960 0.000 0.000 0.208 20 G HA3 0.126 4.086 3.960 0.000 0.000 0.208 20 G C 1.164 175.977 174.900 -0.145 0.000 1.159 20 G CA 0.254 45.231 45.100 -0.204 0.000 0.784 20 G HN 0.555 nan 8.290 nan 0.000 0.535 21 F N 1.203 120.987 119.950 -0.276 0.000 2.333 21 F HA -0.069 4.458 4.527 0.000 0.000 0.300 21 F C 2.915 178.553 175.800 -0.270 0.000 1.083 21 F CA 0.000 57.746 58.000 -0.424 0.000 1.395 21 F CB 0.213 39.018 39.000 -0.325 0.000 1.056 21 F HN 0.285 nan 8.300 nan 0.000 0.529 22 A N 0.619 123.457 122.820 0.031 0.000 1.844 22 A HA -0.203 4.117 4.320 0.000 0.000 0.214 22 A C 1.022 178.613 177.584 0.012 0.000 1.217 22 A CA 1.217 53.263 52.037 0.015 0.000 0.644 22 A CB -0.905 18.096 19.000 0.002 0.000 0.850 22 A HN 0.292 nan 8.150 nan 0.000 0.456 23 E N -1.360 118.844 120.200 0.008 0.000 2.421 23 E HA 0.402 4.752 4.350 0.000 0.000 0.253 23 E C 0.964 177.604 176.600 0.067 0.000 1.277 23 E CA 0.330 56.749 56.400 0.032 0.000 0.968 23 E CB 0.070 29.782 29.700 0.020 0.000 1.040 23 E HN 0.402 nan 8.360 nan 0.000 0.512 24 G N 0.860 109.736 108.800 0.126 0.000 3.266 24 G HA2 -0.118 3.842 3.960 0.000 0.000 0.238 24 G HA3 -0.118 3.842 3.960 0.000 0.000 0.238 24 G C -0.250 174.810 174.900 0.266 0.000 1.076 24 G CA 0.102 45.360 45.100 0.264 0.000 1.804 24 G HN 0.133 nan 8.290 nan 0.000 0.600 25 K N 1.173 121.641 120.400 0.113 0.000 2.360 25 K HA 0.244 4.564 4.320 0.000 0.000 0.235 25 K C -1.047 175.527 176.600 -0.043 0.000 1.077 25 K CA -0.445 55.867 56.287 0.041 0.000 1.035 25 K CB 0.572 33.046 32.500 -0.042 0.000 1.623 25 K HN 0.275 nan 8.250 nan 0.000 0.462 26 Y N 0.222 120.506 120.300 -0.027 0.000 2.323 26 Y HA 0.254 4.804 4.550 0.000 0.000 0.331 26 Y C 0.886 176.534 175.900 -0.421 0.000 1.092 26 Y CA -0.612 57.409 58.100 -0.131 0.000 1.150 26 Y CB 1.898 40.221 38.460 -0.229 0.000 1.200 26 Y HN 0.189 nan 8.280 nan 0.000 0.472 27 T N 3.867 118.114 114.554 -0.512 0.000 2.893 27 T HA 0.811 5.161 4.350 0.000 0.000 0.293 27 T C -1.389 172.908 174.700 -0.672 0.000 1.027 27 T CA -0.513 61.294 62.100 -0.489 0.000 0.988 27 T CB 0.303 68.956 68.868 -0.359 0.000 1.043 27 T HN 0.321 nan 8.240 nan 0.000 0.461 28 F N 0.960 120.809 119.950 -0.168 0.000 2.664 28 F HA 0.632 5.159 4.527 0.000 0.000 0.317 28 F C -0.889 174.823 175.800 -0.145 0.000 1.108 28 F CA -2.155 55.745 58.000 -0.166 0.000 0.957 28 F CB 0.947 39.941 39.000 -0.010 0.000 1.365 28 F HN 0.564 nan 8.300 nan 0.000 0.475 29 W N 2.368 123.826 121.300 0.263 0.000 2.358 29 W HA 0.583 5.243 4.660 0.000 0.000 0.307 29 W C -0.025 176.577 176.519 0.138 0.000 1.203 29 W CA -0.651 56.784 57.345 0.150 0.000 1.279 29 W CB 1.202 30.735 29.460 0.121 0.000 1.264 29 W HN 0.482 nan 8.180 nan 0.000 0.474 30 V N 0.757 120.899 119.914 0.379 0.000 3.240 30 V HA 0.486 4.606 4.120 0.000 0.000 0.306 30 V C -0.456 175.776 176.094 0.230 0.000 1.227 30 V CA -1.159 61.285 62.300 0.240 0.000 1.047 30 V CB 1.197 33.113 31.823 0.156 0.000 1.203 30 V HN 0.459 nan 8.190 nan 0.000 0.471 31 H N 2.393 121.519 119.070 0.093 0.000 2.886 31 H HA 0.374 4.930 4.556 0.000 0.000 0.329 31 H C -1.726 173.652 175.328 0.083 0.000 1.044 31 H CA -0.888 55.205 56.048 0.075 0.000 1.456 31 H CB 1.437 31.231 29.762 0.053 0.000 1.464 31 H HN 0.487 nan 8.280 nan 0.000 0.573 32 P HA -0.221 nan 4.420 nan 0.000 0.216 32 P C 0.513 177.741 177.300 -0.120 0.000 1.150 32 P CA 1.503 64.500 63.100 -0.172 0.000 0.843 32 P CB 0.391 31.994 31.700 -0.162 0.000 0.787 33 K N -0.542 119.663 120.400 -0.326 0.000 2.418 33 K HA 0.202 4.522 4.320 0.000 0.000 0.195 33 K C 1.318 177.999 176.600 0.136 0.000 1.035 33 K CA -0.026 56.266 56.287 0.008 0.000 1.003 33 K CB -0.596 31.967 32.500 0.104 0.000 0.793 33 K HN 0.091 nan 8.250 nan 0.000 0.494 34 A N 1.770 124.699 122.820 0.181 0.000 2.583 34 A HA 0.096 4.416 4.320 0.000 0.000 0.231 34 A C 0.262 177.891 177.584 0.075 0.000 1.065 34 A CA 0.493 52.620 52.037 0.150 0.000 0.760 34 A CB 0.014 19.101 19.000 0.145 0.000 1.001 34 A HN 0.212 nan 8.150 nan 0.000 0.509 35 T N 1.500 116.088 114.554 0.056 0.000 2.952 35 T HA 0.329 4.679 4.350 0.000 0.000 0.286 35 T C 1.218 175.932 174.700 0.022 0.000 1.024 35 T CA -0.827 61.293 62.100 0.035 0.000 1.029 35 T CB 1.405 70.292 68.868 0.031 0.000 1.094 35 T HN 0.604 nan 8.240 nan 0.000 0.515 36 K N 0.765 121.175 120.400 0.016 0.000 2.280 36 K HA -0.068 4.252 4.320 0.000 0.000 0.202 36 K C 1.927 178.534 176.600 0.013 0.000 1.047 36 K CA 1.258 57.552 56.287 0.013 0.000 0.942 36 K CB -0.204 32.302 32.500 0.010 0.000 0.739 36 K HN 0.512 nan 8.250 nan 0.000 0.457 37 T N 0.828 115.389 114.554 0.012 0.000 2.866 37 T HA -0.028 4.322 4.350 0.000 0.000 0.250 37 T C 1.598 176.299 174.700 0.002 0.000 1.033 37 T CA 0.670 62.775 62.100 0.007 0.000 1.145 37 T CB 0.045 68.918 68.868 0.007 0.000 0.866 37 T HN 0.281 nan 8.240 nan 0.000 0.434 38 E N 0.967 121.170 120.200 0.005 0.000 2.086 38 E HA -0.151 4.199 4.350 0.000 0.000 0.200 38 E C 2.160 178.753 176.600 -0.012 0.000 1.012 38 E CA 1.064 57.462 56.400 -0.003 0.000 0.812 38 E CB -0.241 29.466 29.700 0.011 0.000 0.743 38 E HN 0.281 nan 8.360 nan 0.000 0.453 39 I N 1.621 122.191 120.570 -0.001 0.000 2.068 39 I HA -0.348 3.822 4.170 0.000 0.000 0.238 39 I C 2.479 178.586 176.117 -0.017 0.000 1.046 39 I CA 1.592 62.887 61.300 -0.009 0.000 1.306 39 I CB -1.193 36.813 38.000 0.011 0.000 1.023 39 I HN 0.167 nan 8.210 nan 0.000 0.399 40 K N 1.311 121.710 120.400 -0.002 0.000 1.998 40 K HA -0.285 4.035 4.320 0.000 0.000 0.228 40 K C 1.796 178.391 176.600 -0.008 0.000 1.053 40 K CA 2.776 59.064 56.287 0.001 0.000 0.988 40 K CB -0.408 32.095 32.500 0.004 0.000 0.735 40 K HN 0.423 nan 8.250 nan 0.000 0.448 41 N N -0.134 118.556 118.700 -0.017 0.000 2.272 41 N HA -0.155 4.585 4.740 0.000 0.000 0.185 41 N C 1.644 177.124 175.510 -0.051 0.000 1.014 41 N CA 0.770 53.803 53.050 -0.029 0.000 0.870 41 N CB -0.148 38.319 38.487 -0.033 0.000 0.975 41 N HN 0.359 nan 8.380 nan 0.000 0.433 42 A N 0.206 122.991 122.820 -0.059 0.000 2.119 42 A HA 0.035 4.355 4.320 0.000 0.000 0.217 42 A C 2.157 179.710 177.584 -0.050 0.000 1.153 42 A CA 0.728 52.708 52.037 -0.095 0.000 0.692 42 A CB 0.009 18.955 19.000 -0.090 0.000 0.799 42 A HN 0.129 nan 8.150 nan 0.000 0.458 43 V N -0.881 119.030 119.914 -0.006 0.000 2.690 43 V HA -0.088 4.032 4.120 0.000 0.000 0.240 43 V C 2.196 178.393 176.094 0.171 0.000 1.078 43 V CA 1.285 63.642 62.300 0.094 0.000 1.102 43 V CB -0.331 31.458 31.823 -0.057 0.000 0.800 43 V HN 0.580 nan 8.190 nan 0.000 0.479 44 E N 0.607 120.846 120.200 0.065 0.000 2.068 44 E HA -0.256 4.094 4.350 0.000 0.000 0.207 44 E C 1.414 178.043 176.600 0.048 0.000 1.032 44 E CA 2.041 58.473 56.400 0.053 0.000 0.839 44 E CB -0.372 29.338 29.700 0.016 0.000 0.758 44 E HN 0.695 nan 8.360 nan 0.000 0.457 45 T N -2.441 112.111 114.554 -0.003 0.000 3.607 45 T HA 0.554 4.904 4.350 0.000 0.000 0.225 45 T C 0.283 174.924 174.700 -0.098 0.000 0.904 45 T CA 0.182 62.254 62.100 -0.047 0.000 0.962 45 T CB 0.727 69.546 68.868 -0.083 0.000 1.221 45 T HN 0.206 nan 8.240 nan 0.000 0.641 46 A N 0.327 123.121 122.820 -0.043 0.000 2.679 46 A HA 0.485 4.805 4.320 0.000 0.000 0.168 46 A C 0.467 177.667 177.584 -0.639 0.000 1.561 46 A CA -0.406 51.503 52.037 -0.214 0.000 1.139 46 A CB 0.149 19.042 19.000 -0.179 0.000 1.395 46 A HN 0.494 nan 8.150 nan 0.000 0.483 47 F N 0.329 120.278 119.950 -0.001 0.000 2.901 47 F HA 0.399 4.926 4.527 0.000 0.000 0.329 47 F C 0.512 176.296 175.800 -0.028 0.000 1.185 47 F CA -0.575 57.419 58.000 -0.010 0.000 1.114 47 F CB 0.426 39.413 39.000 -0.021 0.000 1.199 47 F HN 0.062 nan 8.300 nan 0.000 0.513 48 K N 2.397 122.846 120.400 0.082 0.000 3.903 48 K HA -0.150 4.170 4.320 0.000 0.000 0.275 48 K C -0.710 175.917 176.600 0.047 0.000 0.825 48 K CA 0.651 56.965 56.287 0.045 0.000 0.684 48 K CB -0.936 31.574 32.500 0.017 0.000 1.707 48 K HN 0.292 nan 8.250 nan 0.000 0.435 49 V N -2.385 117.562 119.914 0.054 0.000 3.114 49 V HA 0.518 4.638 4.120 0.000 0.000 0.308 49 V C -0.470 175.636 176.094 0.020 0.000 1.168 49 V CA -1.286 61.028 62.300 0.024 0.000 1.015 49 V CB 1.975 33.794 31.823 -0.006 0.000 1.050 49 V HN 0.227 nan 8.190 nan 0.000 0.433 50 K N 1.259 121.666 120.400 0.011 0.000 2.143 50 K HA 0.736 5.056 4.320 0.000 0.000 0.272 50 K C -1.124 175.484 176.600 0.014 0.000 1.001 50 K CA -0.564 55.731 56.287 0.013 0.000 0.915 50 K CB 1.791 34.298 32.500 0.011 0.000 1.047 50 K HN 0.732 nan 8.250 nan 0.000 0.458 51 V N 4.784 124.708 119.914 0.017 0.000 2.398 51 V HA 0.131 4.251 4.120 0.000 0.000 0.286 51 V C 1.022 177.129 176.094 0.022 0.000 1.026 51 V CA -0.704 61.609 62.300 0.022 0.000 0.868 51 V CB 1.276 33.114 31.823 0.025 0.000 0.982 51 V HN 0.723 nan 8.190 nan 0.000 0.443 52 V N 3.250 123.180 119.914 0.026 0.000 2.331 52 V HA 0.080 4.200 4.120 0.000 0.000 0.242 52 V C 0.827 176.934 176.094 0.021 0.000 1.034 52 V CA 1.447 63.760 62.300 0.023 0.000 1.027 52 V CB -0.070 31.768 31.823 0.025 0.000 0.667 52 V HN 0.949 nan 8.190 nan 0.000 0.457 53 K N -0.236 120.179 120.400 0.026 0.000 2.443 53 K HA 0.643 4.964 4.320 0.000 0.000 0.251 53 K C -2.056 174.561 176.600 0.028 0.000 0.972 53 K CA -0.442 55.859 56.287 0.022 0.000 0.833 53 K CB 2.885 35.396 32.500 0.018 0.000 1.317 53 K HN -0.026 nan 8.250 nan 0.000 0.441 54 V N 1.960 121.887 119.914 0.022 0.000 2.808 54 V HA 0.385 4.505 4.120 0.000 0.000 0.308 54 V C -1.111 174.992 176.094 0.014 0.000 1.099 54 V CA -0.903 61.412 62.300 0.026 0.000 0.920 54 V CB 1.991 33.831 31.823 0.027 0.000 1.014 54 V HN 0.909 nan 8.190 nan 0.000 0.425 55 N N 1.628 120.334 118.700 0.010 0.000 2.284 55 N HA 0.791 5.531 4.740 0.000 0.000 0.300 55 N C -0.860 174.642 175.510 -0.013 0.000 1.047 55 N CA -0.561 52.486 53.050 -0.005 0.000 0.821 55 N CB 2.702 41.180 38.487 -0.016 0.000 1.337 55 N HN 0.821 nan 8.380 nan 0.000 0.482 56 T N -0.590 113.950 114.554 -0.025 0.000 2.916 56 T HA 0.788 5.138 4.350 0.000 0.000 0.292 56 T C -1.081 173.578 174.700 -0.068 0.000 1.064 56 T CA -0.783 61.287 62.100 -0.050 0.000 1.011 56 T CB 1.597 70.424 68.868 -0.068 0.000 1.152 56 T HN 0.313 nan 8.240 nan 0.000 0.510 57 L N -1.569 119.589 121.223 -0.108 0.000 2.731 57 L HA 0.517 4.857 4.340 0.000 0.000 0.256 57 L C -1.303 175.495 176.870 -0.120 0.000 0.947 57 L CA -0.922 53.866 54.840 -0.087 0.000 0.914 57 L CB 0.116 42.166 42.059 -0.016 0.000 1.470 57 L HN 0.896 nan 8.230 nan 0.000 0.421 58 H N 0.865 119.971 119.070 0.059 0.000 2.508 58 H HA 0.737 5.293 4.556 0.000 0.000 0.358 58 H C -0.564 174.815 175.328 0.085 0.000 1.212 58 H CA -0.245 55.843 56.048 0.066 0.000 1.356 58 H CB 2.565 32.345 29.762 0.031 0.000 1.525 58 H HN 0.499 nan 8.280 nan 0.000 0.578 59 V N 2.892 122.942 119.914 0.227 0.000 2.384 59 V HA 0.107 4.227 4.120 0.000 0.000 0.257 59 V C 0.591 176.729 176.094 0.074 0.000 0.969 59 V CA -0.575 61.818 62.300 0.156 0.000 0.910 59 V CB 0.196 32.142 31.823 0.206 0.000 1.150 59 V HN 0.607 nan 8.190 nan 0.000 0.481 60 R N 2.183 122.721 120.500 0.064 0.000 2.584 60 R HA 0.024 4.364 4.340 0.000 0.000 0.315 60 R C 1.039 177.340 176.300 0.001 0.000 0.863 60 R CA 0.830 56.940 56.100 0.017 0.000 1.139 60 R CB 0.219 30.526 30.300 0.012 0.000 0.880 60 R HN 0.799 nan 8.270 nan 0.000 0.413 61 G N 3.934 112.720 108.800 -0.024 0.000 2.614 61 G HA2 -0.020 3.940 3.960 0.000 0.000 0.239 61 G HA3 -0.020 3.940 3.960 0.000 0.000 0.239 61 G C -0.524 174.363 174.900 -0.022 0.000 1.240 61 G CA -0.496 44.581 45.100 -0.040 0.000 0.842 61 G HN 0.568 nan 8.290 nan 0.000 0.584 62 K N 0.530 120.917 120.400 -0.020 0.000 2.118 62 K HA 0.249 4.569 4.320 0.000 0.000 0.264 62 K C 0.161 176.756 176.600 -0.010 0.000 1.000 62 K CA -0.333 55.949 56.287 -0.009 0.000 0.929 62 K CB 1.264 33.761 32.500 -0.004 0.000 1.021 62 K HN 0.425 nan 8.250 nan 0.000 0.463 63 K N 1.930 122.327 120.400 -0.004 0.000 2.144 63 K HA 0.312 4.633 4.320 0.000 0.000 0.270 63 K C -0.597 176.004 176.600 0.002 0.000 1.005 63 K CA -0.489 55.797 56.287 -0.002 0.000 0.932 63 K CB 0.931 33.431 32.500 -0.000 0.000 1.021 63 K HN 0.337 nan 8.250 nan 0.000 0.462 64 K N 1.746 122.150 120.400 0.006 0.000 2.589 64 K HA 0.144 4.464 4.320 0.000 0.000 0.253 64 K C -1.416 175.197 176.600 0.021 0.000 0.974 64 K CA -0.631 55.662 56.287 0.011 0.000 0.835 64 K CB 2.257 34.761 32.500 0.007 0.000 1.272 64 K HN 0.551 nan 8.250 nan 0.000 0.444 65 R N 4.182 124.696 120.500 0.023 0.000 2.312 65 R HA 0.408 4.748 4.340 0.000 0.000 0.311 65 R C -1.065 175.262 176.300 0.044 0.000 1.004 65 R CA -0.524 55.598 56.100 0.036 0.000 0.902 65 R CB 0.728 31.042 30.300 0.023 0.000 1.073 65 R HN 0.595 nan 8.270 nan 0.000 0.457 66 L N 6.269 127.535 121.223 0.072 0.000 2.581 66 L HA 0.418 4.758 4.340 0.000 0.000 0.241 66 L C -0.083 176.860 176.870 0.121 0.000 1.265 66 L CA 0.484 55.369 54.840 0.075 0.000 0.954 66 L CB 0.509 42.604 42.059 0.061 0.000 1.269 66 L HN 1.154 nan 8.230 nan 0.000 0.475 67 G N 2.704 111.554 108.800 0.084 0.000 2.516 67 G HA2 -0.329 3.631 3.960 0.000 0.000 0.220 67 G HA3 -0.329 3.631 3.960 0.000 0.000 0.220 67 G C 0.227 175.135 174.900 0.013 0.000 1.165 67 G CA 0.122 45.270 45.100 0.080 0.000 1.013 67 G HN 0.734 nan 8.290 nan 0.000 0.590 68 R N -0.166 120.275 120.500 -0.097 0.000 2.275 68 R HA 0.332 4.672 4.340 0.000 0.000 0.199 68 R C 0.485 176.572 176.300 -0.355 0.000 0.989 68 R CA 0.951 56.880 56.100 -0.284 0.000 1.016 68 R CB -0.322 29.711 30.300 -0.445 0.000 0.918 68 R HN 0.496 nan 8.270 nan 0.000 0.473 69 Y N 1.133 121.432 120.300 -0.003 0.000 2.383 69 Y HA 0.339 4.889 4.550 0.000 0.000 0.344 69 Y C -0.037 175.860 175.900 -0.004 0.000 0.986 69 Y CA -1.195 56.903 58.100 -0.004 0.000 1.175 69 Y CB 0.869 39.327 38.460 -0.003 0.000 1.152 69 Y HN -0.019 nan 8.280 nan 0.000 0.511 70 L N 3.414 124.699 121.223 0.102 0.000 2.322 70 L HA 0.936 5.276 4.340 0.000 0.000 0.279 70 L C 0.182 177.088 176.870 0.060 0.000 1.036 70 L CA -0.035 54.841 54.840 0.060 0.000 0.807 70 L CB 1.182 43.255 42.059 0.023 0.000 1.226 70 L HN 0.810 nan 8.230 nan 0.000 0.433 71 G N 2.952 111.776 108.800 0.040 0.000 2.645 71 G HA2 0.524 4.484 3.960 0.000 0.000 0.292 71 G HA3 0.524 4.484 3.960 0.000 0.000 0.292 71 G C -1.985 172.922 174.900 0.011 0.000 1.415 71 G CA -0.743 44.373 45.100 0.026 0.000 0.785 71 G HN 0.467 nan 8.290 nan 0.000 0.483 72 K N -0.178 120.223 120.400 0.001 0.000 2.281 72 K HA 0.684 5.004 4.320 0.000 0.000 0.242 72 K C 0.075 176.666 176.600 -0.016 0.000 0.971 72 K CA -0.730 55.552 56.287 -0.008 0.000 0.834 72 K CB 2.307 34.800 32.500 -0.012 0.000 1.181 72 K HN 0.401 nan 8.250 nan 0.000 0.435 73 R N 1.161 121.646 120.500 -0.025 0.000 2.553 73 R HA 0.393 4.733 4.340 0.000 0.000 0.263 73 R C -2.108 174.162 176.300 -0.050 0.000 1.066 73 R CA -1.799 54.278 56.100 -0.039 0.000 1.135 73 R CB 0.366 30.637 30.300 -0.049 0.000 1.148 73 R HN 0.515 nan 8.270 nan 0.000 0.558 74 P HA 0.098 nan 4.420 nan 0.000 0.275 74 P C -1.285 175.962 177.300 -0.088 0.000 1.228 74 P CA -0.267 62.791 63.100 -0.070 0.000 0.786 74 P CB 0.592 32.248 31.700 -0.073 0.000 0.927 75 D N 2.183 122.542 120.400 -0.067 0.000 2.350 75 D HA 0.324 4.964 4.640 0.000 0.000 0.249 75 D C 0.459 176.721 176.300 -0.063 0.000 1.119 75 D CA 0.220 54.187 54.000 -0.054 0.000 0.886 75 D CB 0.536 41.312 40.800 -0.040 0.000 1.195 75 D HN 0.225 nan 8.370 nan 0.000 0.437 76 R N 1.089 121.550 120.500 -0.065 0.000 2.939 76 R HA 0.656 4.996 4.340 0.000 0.000 0.254 76 R C -0.556 175.810 176.300 0.111 0.000 1.123 76 R CA -1.093 54.961 56.100 -0.076 0.000 1.020 76 R CB 1.446 31.505 30.300 -0.402 0.000 1.206 76 R HN 0.265 nan 8.270 nan 0.000 0.491 77 K N 0.945 121.449 120.400 0.173 0.000 2.422 77 K HA 0.413 4.733 4.320 0.000 0.000 0.251 77 K C -1.524 175.283 176.600 0.346 0.000 0.933 77 K CA -0.858 55.527 56.287 0.164 0.000 0.798 77 K CB 1.417 33.913 32.500 -0.007 0.000 1.238 77 K HN 0.656 nan 8.250 nan 0.000 0.428 78 K N 1.411 121.954 120.400 0.237 0.000 2.435 78 K HA 0.800 5.120 4.320 0.000 0.000 0.251 78 K C -1.740 174.874 176.600 0.023 0.000 0.954 78 K CA -1.068 55.307 56.287 0.147 0.000 0.820 78 K CB 2.229 34.645 32.500 -0.141 0.000 1.292 78 K HN 0.479 nan 8.250 nan 0.000 0.436 79 A N 3.458 126.297 122.820 0.032 0.000 2.398 79 A HA 0.470 4.790 4.320 0.000 0.000 0.301 79 A C -0.956 176.655 177.584 0.045 0.000 1.041 79 A CA -0.994 51.066 52.037 0.037 0.000 0.711 79 A CB 1.210 20.255 19.000 0.075 0.000 1.240 79 A HN 0.806 nan 8.150 nan 0.000 0.420 80 I N 3.383 123.949 120.570 -0.006 0.000 2.336 80 I HA 0.687 4.857 4.170 0.000 0.000 0.292 80 I C -0.586 175.558 176.117 0.045 0.000 0.991 80 I CA -0.444 60.841 61.300 -0.026 0.000 1.227 80 I CB 1.047 38.995 38.000 -0.087 0.000 1.366 80 I HN 0.501 nan 8.210 nan 0.000 0.466 81 V N 4.610 124.585 119.914 0.102 0.000 2.547 81 V HA 0.571 4.691 4.120 0.000 0.000 0.299 81 V C -0.349 175.813 176.094 0.114 0.000 1.040 81 V CA -0.730 61.643 62.300 0.122 0.000 0.913 81 V CB 1.357 33.294 31.823 0.189 0.000 0.992 81 V HN 0.860 nan 8.190 nan 0.000 0.449 82 Q N 3.208 123.057 119.800 0.082 0.000 2.400 82 Q HA 0.545 4.885 4.340 0.000 0.000 0.255 82 Q C -0.731 175.312 176.000 0.071 0.000 1.008 82 Q CA -0.496 55.356 55.803 0.082 0.000 0.841 82 Q CB 1.167 29.936 28.738 0.051 0.000 1.220 82 Q HN 0.954 nan 8.270 nan 0.000 0.474 83 V N 2.005 121.972 119.914 0.088 0.000 2.649 83 V HA 0.739 4.859 4.120 0.000 0.000 0.292 83 V C 0.618 176.740 176.094 0.047 0.000 1.055 83 V CA -0.837 61.490 62.300 0.045 0.000 1.023 83 V CB 0.489 32.313 31.823 0.002 0.000 0.992 83 V HN 0.903 nan 8.190 nan 0.000 0.480 84 A N 6.299 129.137 122.820 0.029 0.000 2.609 84 A HA 0.266 4.586 4.320 0.000 0.000 0.232 84 A C -1.425 176.179 177.584 0.032 0.000 1.041 84 A CA -0.425 51.628 52.037 0.027 0.000 0.753 84 A CB -0.799 18.212 19.000 0.018 0.000 0.966 84 A HN 0.906 nan 8.150 nan 0.000 0.510 85 P HA 0.059 nan 4.420 nan 0.000 0.261 85 P C 1.086 178.404 177.300 0.030 0.000 1.165 85 P CA 1.569 64.688 63.100 0.032 0.000 0.759 85 P CB 0.442 32.156 31.700 0.024 0.000 0.772 86 G N 2.611 111.433 108.800 0.037 0.000 3.206 86 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 86 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 86 G C 0.259 175.180 174.900 0.036 0.000 1.350 86 G CA -0.037 45.082 45.100 0.032 0.000 0.836 86 G HN 0.621 nan 8.290 nan 0.000 0.548 87 Q N 1.444 121.260 119.800 0.028 0.000 2.523 87 Q HA 0.402 4.742 4.340 0.000 0.000 0.283 87 Q C 0.372 176.384 176.000 0.021 0.000 1.140 87 Q CA 1.310 57.121 55.803 0.013 0.000 0.981 87 Q CB 0.156 28.893 28.738 -0.002 0.000 1.310 87 Q HN 0.822 nan 8.270 nan 0.000 0.483 88 K N -0.906 119.477 120.400 -0.028 0.000 2.625 88 K HA 0.465 4.785 4.320 0.000 0.000 0.284 88 K C -1.401 175.089 176.600 -0.184 0.000 0.984 88 K CA -0.789 55.469 56.287 -0.048 0.000 0.865 88 K CB 0.770 33.326 32.500 0.093 0.000 1.468 88 K HN 0.421 nan 8.250 nan 0.000 0.407 89 I N 3.018 123.338 120.570 -0.417 0.000 2.361 89 I HA 0.089 4.259 4.170 0.000 0.000 0.282 89 I C 0.964 177.062 176.117 -0.032 0.000 1.075 89 I CA -0.659 60.489 61.300 -0.253 0.000 1.205 89 I CB 1.013 38.716 38.000 -0.495 0.000 1.406 89 I HN 0.638 nan 8.210 nan 0.000 0.481 90 E N 3.837 124.043 120.200 0.009 0.000 2.169 90 E HA -0.309 4.041 4.350 0.000 0.000 0.202 90 E C 2.226 178.850 176.600 0.039 0.000 1.016 90 E CA 1.620 58.031 56.400 0.018 0.000 0.817 90 E CB -0.174 29.538 29.700 0.020 0.000 0.736 90 E HN 0.798 nan 8.360 nan 0.000 0.462 91 A N 1.021 123.902 122.820 0.102 0.000 1.986 91 A HA -0.155 4.165 4.320 0.000 0.000 0.220 91 A C 2.150 179.816 177.584 0.138 0.000 1.171 91 A CA 1.236 53.368 52.037 0.159 0.000 0.640 91 A CB -0.461 18.732 19.000 0.321 0.000 0.811 91 A HN 0.231 nan 8.150 nan 0.000 0.451 92 L N -0.624 120.649 121.223 0.084 0.000 2.741 92 L HA 0.133 4.473 4.340 0.000 0.000 0.237 92 L C 1.139 177.857 176.870 -0.253 0.000 1.178 92 L CA -0.151 54.691 54.840 0.004 0.000 0.973 92 L CB 0.059 42.146 42.059 0.046 0.000 1.255 92 L HN 0.231 nan 8.230 nan 0.000 0.498 93 E N 0.641 120.743 120.200 -0.163 0.000 2.385 93 E HA 0.082 4.432 4.350 0.000 0.000 0.194 93 E C 1.342 177.883 176.600 -0.099 0.000 1.013 93 E CA 0.165 56.447 56.400 -0.197 0.000 0.866 93 E CB 0.138 29.767 29.700 -0.118 0.000 0.832 93 E HN 0.371 nan 8.360 nan 0.000 0.500 94 G N 0.000 108.774 108.800 -0.043 0.000 5.446 94 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 94 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 94 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 94 G HN 0.000 nan 8.290 nan 0.000 0.925