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 3ohz_1_X DATA FIRST_RESID 3 DATA SEQUENCE TAYDVILAPV LSEKAYAGFA EGKYTFWVHP KATKTEIKNA VETAFKVKVV DATA SEQUENCE KVNTLHVRGK KKRLGRYLGK RPDRKKAIVQ VAPGQKIEAL EGL 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 0.000 174.598 174.700 -0.171 0.000 1.109 3 T CA 0.000 62.003 62.100 -0.162 0.000 1.349 3 T CB 0.000 68.800 68.868 -0.112 0.000 0.612 4 A N 1.905 124.602 122.820 -0.205 0.000 2.631 4 A HA 0.332 4.652 4.320 0.000 0.000 0.179 4 A C 0.558 178.188 177.584 0.077 0.000 1.492 4 A CA -0.260 51.699 52.037 -0.130 0.000 1.077 4 A CB -0.196 18.691 19.000 -0.188 0.000 1.249 4 A HN 0.729 nan 8.150 nan 0.000 0.466 5 Y N 0.055 120.285 120.300 -0.116 0.000 2.467 5 Y HA 0.072 4.623 4.550 0.000 0.000 0.250 5 Y C 1.256 177.108 175.900 -0.081 0.000 1.155 5 Y CA -0.360 57.666 58.100 -0.124 0.000 1.249 5 Y CB 0.586 38.982 38.460 -0.106 0.000 1.146 5 Y HN 0.207 nan 8.280 nan 0.000 0.524 6 D N 0.281 120.712 120.400 0.052 0.000 2.183 6 D HA -0.117 4.523 4.640 0.000 0.000 0.203 6 D C 2.193 178.494 176.300 0.002 0.000 0.969 6 D CA 0.913 54.916 54.000 0.004 0.000 0.842 6 D CB 0.011 40.773 40.800 -0.063 0.000 0.957 6 D HN 0.122 nan 8.370 nan 0.000 0.484 7 V N 1.082 120.991 119.914 -0.008 0.000 2.261 7 V HA -0.159 3.962 4.120 0.000 0.000 0.246 7 V C 1.058 177.184 176.094 0.054 0.000 1.047 7 V CA 0.881 63.193 62.300 0.021 0.000 1.015 7 V CB -0.262 31.557 31.823 -0.006 0.000 0.642 7 V HN 0.056 nan 8.190 nan 0.000 0.446 8 I N -0.191 120.374 120.570 -0.008 0.000 2.441 8 I HA 0.183 4.354 4.170 0.000 0.000 0.287 8 I C 0.686 176.839 176.117 0.060 0.000 1.049 8 I CA 0.726 62.001 61.300 -0.042 0.000 1.381 8 I CB 0.927 38.767 38.000 -0.266 0.000 1.409 8 I HN 0.010 nan 8.210 nan 0.000 0.523 9 L N 4.554 125.876 121.223 0.165 0.000 2.590 9 L HA 0.616 4.956 4.340 0.000 0.000 0.181 9 L C 0.754 177.773 176.870 0.249 0.000 1.134 9 L CA 0.200 55.163 54.840 0.205 0.000 0.850 9 L CB -0.023 42.178 42.059 0.237 0.000 1.172 9 L HN 0.711 nan 8.230 nan 0.000 0.498 10 A N -0.895 122.149 122.820 0.374 0.000 2.530 10 A HA 0.786 5.106 4.320 0.000 0.000 0.288 10 A C -2.723 175.149 177.584 0.480 0.000 1.172 10 A CA -1.269 51.010 52.037 0.403 0.000 0.733 10 A CB 1.017 20.279 19.000 0.438 0.000 1.320 10 A HN -0.123 nan 8.150 nan 0.000 0.419 11 P HA 0.405 nan 4.420 nan 0.000 0.279 11 P C -0.752 176.657 177.300 0.181 0.000 1.252 11 P CA -0.446 62.869 63.100 0.359 0.000 0.811 11 P CB 1.162 33.073 31.700 0.352 0.000 1.035 12 V N 3.593 123.453 119.914 -0.089 0.000 2.406 12 V HA 0.283 4.403 4.120 0.000 0.000 0.272 12 V C -0.493 175.542 176.094 -0.098 0.000 1.043 12 V CA -0.539 61.582 62.300 -0.297 0.000 0.915 12 V CB -0.315 31.060 31.823 -0.747 0.000 0.988 12 V HN 0.242 nan 8.190 nan 0.000 0.466 13 L N 7.224 128.447 121.223 -0.000 0.000 2.277 13 L HA 0.828 5.168 4.340 0.000 0.000 0.284 13 L C -0.200 176.535 176.870 -0.226 0.000 1.028 13 L CA -0.154 54.648 54.840 -0.062 0.000 0.835 13 L CB 1.087 43.228 42.059 0.137 0.000 1.215 13 L HN 0.750 nan 8.230 nan 0.000 0.425 14 S N -0.139 115.157 115.700 -0.673 0.000 2.580 14 S HA 0.207 4.677 4.470 0.000 0.000 0.281 14 S C 0.254 174.359 174.600 -0.824 0.000 1.129 14 S CA -0.806 57.085 58.200 -0.516 0.000 0.862 14 S CB 1.889 64.932 63.200 -0.262 0.000 1.090 14 S HN 0.595 nan 8.310 nan 0.000 0.451 15 E N 1.510 121.458 120.200 -0.420 0.000 2.136 15 E HA -0.217 4.133 4.350 0.000 0.000 0.202 15 E C 1.705 178.130 176.600 -0.292 0.000 1.019 15 E CA 2.087 58.331 56.400 -0.260 0.000 0.819 15 E CB -0.139 29.507 29.700 -0.091 0.000 0.739 15 E HN 0.677 nan 8.360 nan 0.000 0.458 16 K N -0.555 119.696 120.400 -0.249 0.000 2.209 16 K HA -0.132 4.188 4.320 0.000 0.000 0.204 16 K C 1.850 178.329 176.600 -0.202 0.000 1.048 16 K CA 1.075 57.256 56.287 -0.177 0.000 0.940 16 K CB -0.058 32.365 32.500 -0.129 0.000 0.729 16 K HN 0.174 nan 8.250 nan 0.000 0.451 17 A N 0.250 122.860 122.820 -0.350 0.000 1.854 17 A HA -0.121 4.199 4.320 0.000 0.000 0.214 17 A C 1.788 179.249 177.584 -0.205 0.000 1.192 17 A CA 1.124 53.008 52.037 -0.255 0.000 0.611 17 A CB -0.831 17.942 19.000 -0.379 0.000 0.832 17 A HN 0.322 nan 8.150 nan 0.000 0.442 18 Y N 0.179 120.197 120.300 -0.471 0.000 2.114 18 Y HA -0.173 4.377 4.550 0.000 0.000 0.282 18 Y C 2.972 178.567 175.900 -0.509 0.000 1.165 18 Y CA 0.252 57.768 58.100 -0.973 0.000 1.148 18 Y CB -1.536 36.487 38.460 -0.727 0.000 0.972 18 Y HN 0.332 nan 8.280 nan 0.000 0.504 19 A N 0.304 123.051 122.820 -0.122 0.000 2.001 19 A HA -0.293 4.027 4.320 0.000 0.000 0.224 19 A C 2.542 180.134 177.584 0.013 0.000 1.203 19 A CA 2.428 54.433 52.037 -0.053 0.000 0.667 19 A CB -1.467 17.502 19.000 -0.050 0.000 0.823 19 A HN 0.537 nan 8.150 nan 0.000 0.473 20 G N -3.076 105.781 108.800 0.094 0.000 2.986 20 G HA2 0.276 4.236 3.960 0.000 0.000 0.213 20 G HA3 0.276 4.236 3.960 0.000 0.000 0.213 20 G C 1.017 176.116 174.900 0.332 0.000 1.156 20 G CA 0.440 45.650 45.100 0.185 0.000 0.763 20 G HN 0.330 nan 8.290 nan 0.000 0.547 21 F N 2.428 122.393 119.950 0.026 0.000 2.095 21 F HA -0.040 4.487 4.527 0.000 0.000 0.298 21 F C 2.958 178.768 175.800 0.016 0.000 1.104 21 F CA 0.272 58.289 58.000 0.027 0.000 1.232 21 F CB -1.188 37.785 39.000 -0.044 0.000 0.987 21 F HN 0.248 nan 8.300 nan 0.000 0.475 22 A N -0.684 122.258 122.820 0.203 0.000 1.894 22 A HA -0.255 4.065 4.320 0.000 0.000 0.220 22 A C 1.721 179.355 177.584 0.082 0.000 1.237 22 A CA 2.160 54.258 52.037 0.102 0.000 0.660 22 A CB -0.819 18.215 19.000 0.058 0.000 0.835 22 A HN 0.347 nan 8.150 nan 0.000 0.461 23 E N -0.977 119.272 120.200 0.081 0.000 3.837 23 E HA 0.468 4.819 4.350 0.000 0.000 0.280 23 E C 0.854 177.485 176.600 0.053 0.000 1.282 23 E CA -0.086 56.347 56.400 0.055 0.000 1.431 23 E CB -0.419 29.306 29.700 0.041 0.000 1.509 23 E HN 0.303 nan 8.360 nan 0.000 0.728 24 G N 2.166 110.987 108.800 0.034 0.000 2.326 24 G HA2 -0.061 3.899 3.960 0.000 0.000 0.286 24 G HA3 -0.061 3.899 3.960 0.000 0.000 0.286 24 G C 0.366 175.278 174.900 0.021 0.000 0.927 24 G CA 1.015 46.128 45.100 0.021 0.000 1.553 24 G HN 0.543 nan 8.290 nan 0.000 0.415 25 K N 1.345 121.752 120.400 0.012 0.000 2.756 25 K HA -0.233 4.088 4.320 0.000 0.000 0.127 25 K C 0.479 177.091 176.600 0.019 0.000 1.288 25 K CA 2.246 58.523 56.287 -0.017 0.000 0.880 25 K CB -0.322 32.097 32.500 -0.134 0.000 0.504 25 K HN 0.901 nan 8.250 nan 0.000 1.058 26 Y N -3.315 116.817 120.300 -0.281 0.000 2.790 26 Y HA 0.611 5.161 4.550 0.000 0.000 0.323 26 Y C -0.233 175.375 175.900 -0.486 0.000 1.230 26 Y CA -0.430 57.503 58.100 -0.279 0.000 1.121 26 Y CB 1.047 39.375 38.460 -0.220 0.000 1.328 26 Y HN 0.596 nan 8.280 nan 0.000 0.514 27 T N 0.225 114.564 114.554 -0.358 0.000 2.918 27 T HA 0.731 5.081 4.350 0.000 0.000 0.286 27 T C -1.591 172.713 174.700 -0.660 0.000 1.026 27 T CA -0.484 61.333 62.100 -0.471 0.000 1.031 27 T CB 0.340 69.054 68.868 -0.257 0.000 1.046 27 T HN 0.462 nan 8.240 nan 0.000 0.479 28 F N 0.793 120.629 119.950 -0.190 0.000 2.577 28 F HA 0.556 5.083 4.527 0.000 0.000 0.318 28 F C -0.601 175.098 175.800 -0.168 0.000 1.065 28 F CA -1.418 56.504 58.000 -0.131 0.000 0.929 28 F CB 1.292 40.282 39.000 -0.017 0.000 1.237 28 F HN 0.599 nan 8.300 nan 0.000 0.468 29 W N 2.816 124.266 121.300 0.248 0.000 2.565 29 W HA 0.477 5.137 4.660 0.000 0.000 0.325 29 W C -0.359 176.254 176.519 0.157 0.000 1.408 29 W CA -0.545 56.894 57.345 0.156 0.000 1.350 29 W CB 0.027 29.561 29.460 0.123 0.000 1.426 29 W HN 0.149 nan 8.180 nan 0.000 0.538 30 V N 1.264 121.374 119.914 0.327 0.000 3.463 30 V HA 0.276 4.396 4.120 0.000 0.000 0.302 30 V C -0.110 176.117 176.094 0.221 0.000 1.097 30 V CA -1.170 61.266 62.300 0.226 0.000 1.003 30 V CB 0.609 32.522 31.823 0.150 0.000 1.229 30 V HN 0.412 nan 8.190 nan 0.000 0.444 31 H N 1.196 120.324 119.070 0.097 0.000 2.610 31 H HA 0.281 4.837 4.556 0.000 0.000 0.336 31 H C -2.027 173.350 175.328 0.081 0.000 1.087 31 H CA -1.224 54.873 56.048 0.082 0.000 1.405 31 H CB 1.527 31.323 29.762 0.057 0.000 1.460 31 H HN 0.295 nan 8.280 nan 0.000 0.538 32 P HA -0.240 nan 4.420 nan 0.000 0.217 32 P C -0.190 177.133 177.300 0.038 0.000 1.158 32 P CA 2.116 65.122 63.100 -0.157 0.000 0.887 32 P CB 0.204 31.756 31.700 -0.246 0.000 0.792 33 K N -2.787 117.650 120.400 0.063 0.000 2.401 33 K HA 0.623 4.944 4.320 0.000 0.000 0.255 33 K C 0.869 177.653 176.600 0.306 0.000 1.062 33 K CA -0.233 56.184 56.287 0.217 0.000 0.999 33 K CB -0.167 32.443 32.500 0.183 0.000 1.415 33 K HN -0.088 nan 8.250 nan 0.000 0.576 34 A N -0.128 122.805 122.820 0.190 0.000 2.901 34 A HA -0.284 4.036 4.320 0.000 0.000 0.283 34 A C 1.732 179.381 177.584 0.109 0.000 1.298 34 A CA 2.505 54.611 52.037 0.116 0.000 1.013 34 A CB -2.653 16.384 19.000 0.062 0.000 0.926 34 A HN 0.982 nan 8.150 nan 0.000 0.628 35 T N -0.148 114.486 114.554 0.134 0.000 2.721 35 T HA -0.208 4.142 4.350 0.000 0.000 0.268 35 T C 0.930 175.665 174.700 0.058 0.000 1.038 35 T CA 1.970 64.126 62.100 0.092 0.000 1.145 35 T CB -0.844 68.058 68.868 0.056 0.000 0.858 35 T HN 1.678 nan 8.240 nan 0.000 0.459 36 K N 1.868 122.301 120.400 0.055 0.000 2.486 36 K HA -0.115 4.206 4.320 0.000 0.000 0.257 36 K C 0.601 177.217 176.600 0.028 0.000 1.024 36 K CA 1.119 57.429 56.287 0.038 0.000 1.122 36 K CB -1.407 31.112 32.500 0.032 0.000 0.758 36 K HN 0.167 nan 8.250 nan 0.000 0.461 37 T N 2.089 116.657 114.554 0.024 0.000 3.052 37 T HA -0.138 4.212 4.350 0.000 0.000 0.270 37 T C 0.114 174.822 174.700 0.013 0.000 1.181 37 T CA 1.524 63.635 62.100 0.018 0.000 1.079 37 T CB -0.445 68.433 68.868 0.017 0.000 0.817 37 T HN 0.614 nan 8.240 nan 0.000 0.592 38 E N 1.421 121.627 120.200 0.011 0.000 2.320 38 E HA 0.142 4.492 4.350 0.000 0.000 0.234 38 E C 1.474 178.073 176.600 -0.002 0.000 1.290 38 E CA -0.147 56.255 56.400 0.004 0.000 1.545 38 E CB -0.624 29.077 29.700 0.001 0.000 1.379 38 E HN 0.658 nan 8.360 nan 0.000 0.437 39 I N -2.684 117.887 120.570 0.002 0.000 3.793 39 I HA 0.059 4.229 4.170 0.000 0.000 0.315 39 I C 1.795 177.901 176.117 -0.017 0.000 1.275 39 I CA -0.085 61.208 61.300 -0.011 0.000 1.214 39 I CB -0.006 37.993 38.000 -0.001 0.000 1.018 39 I HN -0.057 nan 8.210 nan 0.000 0.439 40 K N 3.826 124.224 120.400 -0.003 0.000 1.974 40 K HA -0.265 4.056 4.320 0.000 0.000 0.232 40 K C 0.897 177.488 176.600 -0.014 0.000 1.027 40 K CA 2.923 59.209 56.287 -0.002 0.000 1.049 40 K CB -0.557 31.944 32.500 0.002 0.000 0.732 40 K HN 0.661 nan 8.250 nan 0.000 0.452 41 N N -0.137 118.554 118.700 -0.015 0.000 2.926 41 N HA 0.086 4.826 4.740 0.000 0.000 0.284 41 N C -0.053 175.437 175.510 -0.034 0.000 1.303 41 N CA 0.396 53.433 53.050 -0.021 0.000 1.062 41 N CB 0.922 39.399 38.487 -0.016 0.000 1.389 41 N HN 0.402 nan 8.380 nan 0.000 0.538 42 A N -0.912 121.878 122.820 -0.050 0.000 1.704 42 A HA 0.165 4.485 4.320 0.000 0.000 0.211 42 A C 1.570 179.070 177.584 -0.140 0.000 1.792 42 A CA -0.080 51.914 52.037 -0.072 0.000 1.264 42 A CB -0.131 18.831 19.000 -0.062 0.000 1.235 42 A HN 0.159 nan 8.150 nan 0.000 0.440 43 V N 1.857 121.685 119.914 -0.143 0.000 2.427 43 V HA -0.250 3.870 4.120 0.000 0.000 0.248 43 V C 2.599 178.625 176.094 -0.113 0.000 1.051 43 V CA 2.649 64.837 62.300 -0.187 0.000 1.048 43 V CB -0.471 31.306 31.823 -0.077 0.000 0.666 43 V HN 0.836 nan 8.190 nan 0.000 0.456 44 E N 0.717 120.887 120.200 -0.049 0.000 2.077 44 E HA -0.231 4.119 4.350 0.000 0.000 0.193 44 E C 1.673 178.248 176.600 -0.042 0.000 0.989 44 E CA 1.700 58.090 56.400 -0.017 0.000 0.800 44 E CB -0.526 29.174 29.700 -0.000 0.000 0.746 44 E HN 0.625 nan 8.360 nan 0.000 0.452 45 T N -2.545 111.972 114.554 -0.061 0.000 3.406 45 T HA 0.584 4.934 4.350 0.000 0.000 0.244 45 T C 0.551 175.204 174.700 -0.077 0.000 0.949 45 T CA 0.094 62.168 62.100 -0.043 0.000 0.926 45 T CB 0.692 69.551 68.868 -0.016 0.000 1.089 45 T HN 0.317 nan 8.240 nan 0.000 0.604 46 A N 0.068 122.749 122.820 -0.233 0.000 2.414 46 A HA 0.474 4.794 4.320 0.000 0.000 0.165 46 A C 0.770 177.944 177.584 -0.683 0.000 1.718 46 A CA -0.378 51.337 52.037 -0.537 0.000 1.268 46 A CB 0.092 18.578 19.000 -0.857 0.000 1.547 46 A HN 0.524 nan 8.150 nan 0.000 0.462 47 F N 1.020 120.914 119.950 -0.093 0.000 2.791 47 F HA 0.312 4.839 4.527 0.000 0.000 0.316 47 F C 0.229 176.007 175.800 -0.036 0.000 1.134 47 F CA -0.553 57.406 58.000 -0.068 0.000 1.222 47 F CB 0.619 39.579 39.000 -0.067 0.000 1.034 47 F HN -0.068 nan 8.300 nan 0.000 0.516 48 K N 2.109 122.562 120.400 0.088 0.000 4.116 48 K HA -0.173 4.147 4.320 0.000 0.000 0.277 48 K C -0.478 176.164 176.600 0.069 0.000 0.835 48 K CA 0.337 56.659 56.287 0.058 0.000 0.740 48 K CB -1.313 31.216 32.500 0.048 0.000 1.714 48 K HN 0.299 nan 8.250 nan 0.000 0.433 49 V N -2.332 117.624 119.914 0.070 0.000 3.119 49 V HA 0.564 4.685 4.120 0.000 0.000 0.311 49 V C -0.246 175.871 176.094 0.038 0.000 1.259 49 V CA -1.144 61.191 62.300 0.059 0.000 1.067 49 V CB 2.342 34.212 31.823 0.079 0.000 1.123 49 V HN 0.224 nan 8.190 nan 0.000 0.463 50 K N 0.783 121.201 120.400 0.029 0.000 2.502 50 K HA 0.602 4.922 4.320 0.000 0.000 0.254 50 K C -1.514 175.098 176.600 0.020 0.000 0.947 50 K CA -0.463 55.837 56.287 0.020 0.000 0.834 50 K CB 1.951 34.460 32.500 0.015 0.000 1.112 50 K HN 0.622 nan 8.250 nan 0.000 0.427 51 V N 4.943 124.868 119.914 0.019 0.000 2.470 51 V HA 0.029 4.149 4.120 0.000 0.000 0.276 51 V C 1.181 177.282 176.094 0.013 0.000 1.040 51 V CA -0.128 62.183 62.300 0.018 0.000 1.008 51 V CB 1.244 33.079 31.823 0.019 0.000 0.990 51 V HN 0.638 nan 8.190 nan 0.000 0.477 52 V N 4.233 124.153 119.914 0.011 0.000 3.125 52 V HA 0.190 4.310 4.120 0.000 0.000 0.249 52 V C 0.630 176.729 176.094 0.009 0.000 1.113 52 V CA 1.025 63.330 62.300 0.009 0.000 1.106 52 V CB 0.082 31.910 31.823 0.009 0.000 0.768 52 V HN 0.908 nan 8.190 nan 0.000 0.468 53 K N -0.080 120.326 120.400 0.010 0.000 2.557 53 K HA 0.564 4.884 4.320 0.000 0.000 0.261 53 K C -2.179 174.427 176.600 0.010 0.000 0.932 53 K CA -0.424 55.868 56.287 0.009 0.000 0.829 53 K CB 2.659 35.163 32.500 0.007 0.000 1.358 53 K HN -0.122 nan 8.250 nan 0.000 0.430 54 V N 2.478 122.399 119.914 0.011 0.000 2.686 54 V HA 0.462 4.582 4.120 0.000 0.000 0.306 54 V C -0.762 175.337 176.094 0.008 0.000 1.065 54 V CA -0.920 61.387 62.300 0.013 0.000 0.894 54 V CB 1.775 33.608 31.823 0.017 0.000 1.004 54 V HN 0.847 nan 8.190 nan 0.000 0.424 55 N N 1.648 120.350 118.700 0.003 0.000 2.292 55 N HA 0.846 5.586 4.740 0.000 0.000 0.303 55 N C -0.839 174.667 175.510 -0.007 0.000 1.140 55 N CA -0.615 52.434 53.050 -0.001 0.000 0.788 55 N CB 2.773 41.257 38.487 -0.006 0.000 1.361 55 N HN 0.846 nan 8.380 nan 0.000 0.489 56 T N -0.965 113.583 114.554 -0.010 0.000 2.883 56 T HA 0.805 5.155 4.350 0.000 0.000 0.296 56 T C -1.161 173.521 174.700 -0.029 0.000 1.117 56 T CA -0.720 61.363 62.100 -0.028 0.000 1.006 56 T CB 1.445 70.290 68.868 -0.038 0.000 1.191 56 T HN 0.279 nan 8.240 nan 0.000 0.508 57 L N -0.457 120.730 121.223 -0.061 0.000 2.724 57 L HA 0.536 4.876 4.340 0.000 0.000 0.258 57 L C -0.550 176.281 176.870 -0.065 0.000 0.967 57 L CA -1.048 53.781 54.840 -0.018 0.000 0.891 57 L CB 1.182 43.260 42.059 0.032 0.000 1.456 57 L HN 0.757 nan 8.230 nan 0.000 0.416 58 H N -0.400 118.722 119.070 0.086 0.000 2.530 58 H HA 0.847 5.403 4.556 0.000 0.000 0.342 58 H C -0.076 175.320 175.328 0.113 0.000 1.312 58 H CA 0.078 56.184 56.048 0.096 0.000 1.376 58 H CB 2.545 32.344 29.762 0.062 0.000 1.692 58 H HN 0.597 nan 8.280 nan 0.000 0.622 59 V N -1.951 118.106 119.914 0.239 0.000 5.865 59 V HA 0.274 4.394 4.120 0.000 0.000 0.079 59 V C 0.463 176.607 176.094 0.084 0.000 0.839 59 V CA -0.880 61.512 62.300 0.154 0.000 1.257 59 V CB -0.284 31.646 31.823 0.178 0.000 2.236 59 V HN 0.421 nan 8.190 nan 0.000 0.481 60 R N 1.939 122.461 120.500 0.036 0.000 2.316 60 R HA 0.263 4.603 4.340 0.000 0.000 0.318 60 R C 0.273 176.583 176.300 0.017 0.000 0.981 60 R CA 1.534 57.637 56.100 0.005 0.000 1.054 60 R CB -1.640 28.648 30.300 -0.019 0.000 0.826 60 R HN 1.719 nan 8.270 nan 0.000 0.429 61 G N -0.735 108.064 108.800 -0.002 0.000 2.411 61 G HA2 0.301 4.261 3.960 0.000 0.000 0.295 61 G HA3 0.301 4.261 3.960 0.000 0.000 0.295 61 G C -1.571 173.290 174.900 -0.065 0.000 1.542 61 G CA -1.048 44.030 45.100 -0.036 0.000 0.814 61 G HN 0.325 nan 8.290 nan 0.000 0.557 62 K N 1.536 121.855 120.400 -0.134 0.000 2.378 62 K HA 0.326 4.647 4.320 0.000 0.000 0.288 62 K C 0.131 176.675 176.600 -0.093 0.000 1.057 62 K CA 0.064 56.251 56.287 -0.167 0.000 0.971 62 K CB 1.251 33.575 32.500 -0.294 0.000 0.975 62 K HN 0.360 nan 8.250 nan 0.000 0.475 63 K N 1.863 122.229 120.400 -0.055 0.000 2.416 63 K HA 0.368 4.689 4.320 0.000 0.000 0.244 63 K C -0.561 176.023 176.600 -0.028 0.000 1.044 63 K CA -0.928 55.338 56.287 -0.035 0.000 0.972 63 K CB 1.157 33.646 32.500 -0.018 0.000 1.286 63 K HN 0.400 nan 8.250 nan 0.000 0.500 64 K N 1.055 121.444 120.400 -0.017 0.000 2.498 64 K HA 0.428 4.748 4.320 0.000 0.000 0.254 64 K C -1.527 175.071 176.600 -0.003 0.000 0.933 64 K CA -0.680 55.600 56.287 -0.011 0.000 0.806 64 K CB 1.579 34.069 32.500 -0.018 0.000 1.301 64 K HN 0.346 nan 8.250 nan 0.000 0.432 65 R N 4.165 124.666 120.500 0.003 0.000 2.906 65 R HA 0.144 4.484 4.340 0.000 0.000 0.282 65 R C -0.675 175.629 176.300 0.008 0.000 0.943 65 R CA -0.071 56.032 56.100 0.004 0.000 0.889 65 R CB -1.338 28.964 30.300 0.003 0.000 1.433 65 R HN 0.881 nan 8.270 nan 0.000 0.345 66 L N 0.210 121.438 121.223 0.008 0.000 3.558 66 L HA -0.213 4.127 4.340 0.000 0.000 0.422 66 L C 0.573 177.454 176.870 0.018 0.000 0.740 66 L CA 1.484 56.331 54.840 0.012 0.000 2.578 66 L CB -0.913 41.153 42.059 0.011 0.000 1.116 66 L HN 0.799 nan 8.230 nan 0.000 0.626 67 G N -1.209 107.604 108.800 0.021 0.000 3.206 67 G HA2 0.730 4.691 3.960 0.000 0.000 0.146 67 G HA3 0.730 4.691 3.960 0.000 0.000 0.146 67 G C -0.888 174.036 174.900 0.040 0.000 1.214 67 G CA 0.076 45.199 45.100 0.038 0.000 1.297 67 G HN 0.379 nan 8.290 nan 0.000 0.659 68 R N -2.818 117.724 120.500 0.071 0.000 3.067 68 R HA 0.416 4.756 4.340 0.000 0.000 0.276 68 R C -1.413 174.975 176.300 0.146 0.000 0.940 68 R CA -0.987 55.139 56.100 0.043 0.000 0.816 68 R CB -0.050 30.220 30.300 -0.051 0.000 1.501 68 R HN 1.049 nan 8.270 nan 0.000 0.478 69 Y N -0.625 119.668 120.300 -0.013 0.000 2.557 69 Y HA -0.136 4.414 4.550 0.000 0.000 0.028 69 Y C -0.889 174.998 175.900 -0.022 0.000 1.751 69 Y CA 0.612 58.702 58.100 -0.017 0.000 1.382 69 Y CB -0.357 38.093 38.460 -0.016 0.000 2.030 69 Y HN 0.690 nan 8.280 nan 0.000 0.262 70 L N 3.310 124.599 121.223 0.111 0.000 2.381 70 L HA 0.913 5.253 4.340 0.000 0.000 0.268 70 L C 0.827 177.710 176.870 0.022 0.000 0.997 70 L CA 0.526 55.392 54.840 0.042 0.000 0.818 70 L CB 1.881 43.940 42.059 0.000 0.000 1.310 70 L HN 1.048 nan 8.230 nan 0.000 0.416 71 G N 3.374 112.168 108.800 -0.010 0.000 2.462 71 G HA2 -0.297 3.663 3.960 0.000 0.000 0.803 71 G HA3 -0.297 3.663 3.960 0.000 0.000 0.803 71 G C 0.238 175.118 174.900 -0.034 0.000 1.391 71 G CA 0.644 45.718 45.100 -0.045 0.000 0.893 71 G HN 0.868 nan 8.290 nan 0.000 0.508 72 K N -0.346 120.013 120.400 -0.069 0.000 3.018 72 K HA 0.294 4.615 4.320 0.000 0.000 0.341 72 K C 0.953 177.546 176.600 -0.011 0.000 1.018 72 K CA 0.293 56.552 56.287 -0.046 0.000 1.146 72 K CB 0.190 32.647 32.500 -0.072 0.000 1.160 72 K HN 0.486 nan 8.250 nan 0.000 0.471 73 R N 0.838 121.348 120.500 0.018 0.000 2.903 73 R HA 0.249 4.589 4.340 0.000 0.000 0.363 73 R C -2.594 173.787 176.300 0.135 0.000 1.161 73 R CA -1.548 54.597 56.100 0.075 0.000 1.109 73 R CB 0.125 30.471 30.300 0.077 0.000 1.399 73 R HN 0.292 nan 8.270 nan 0.000 0.587 74 P HA -0.229 nan 4.420 nan 0.000 0.264 74 P C -0.164 177.236 177.300 0.168 0.000 1.156 74 P CA 0.879 64.011 63.100 0.053 0.000 0.756 74 P CB 0.482 32.106 31.700 -0.126 0.000 0.764 75 D N 2.209 122.663 120.400 0.090 0.000 2.358 75 D HA 0.319 4.959 4.640 0.000 0.000 0.244 75 D C 0.395 176.793 176.300 0.164 0.000 1.163 75 D CA 0.127 54.076 54.000 -0.086 0.000 0.945 75 D CB 0.679 41.384 40.800 -0.158 0.000 1.152 75 D HN 0.383 nan 8.370 nan 0.000 0.451 76 R N -0.119 120.421 120.500 0.067 0.000 2.687 76 R HA 0.635 4.976 4.340 0.000 0.000 0.265 76 R C -0.938 175.344 176.300 -0.031 0.000 1.048 76 R CA -0.931 55.209 56.100 0.066 0.000 0.884 76 R CB 1.386 31.680 30.300 -0.010 0.000 1.258 76 R HN 0.442 nan 8.270 nan 0.000 0.469 77 K N 0.027 120.406 120.400 -0.035 0.000 6.874 77 K HA 0.029 4.350 4.320 0.000 0.000 0.873 77 K C -1.681 174.904 176.600 -0.025 0.000 0.884 77 K CA -0.538 55.702 56.287 -0.078 0.000 1.054 77 K CB -0.139 32.315 32.500 -0.076 0.000 2.034 77 K HN 0.776 nan 8.250 nan 0.000 1.020 78 K N 0.983 121.354 120.400 -0.049 0.000 2.211 78 K HA 0.670 4.990 4.320 0.000 0.000 0.275 78 K C -0.583 176.003 176.600 -0.022 0.000 1.024 78 K CA -0.430 55.817 56.287 -0.067 0.000 0.887 78 K CB 1.721 34.171 32.500 -0.083 0.000 1.084 78 K HN 0.612 nan 8.250 nan 0.000 0.463 79 A N 3.649 126.465 122.820 -0.007 0.000 2.401 79 A HA 0.300 4.620 4.320 0.000 0.000 0.259 79 A C 0.663 178.235 177.584 -0.020 0.000 1.103 79 A CA -0.700 51.349 52.037 0.019 0.000 0.789 79 A CB -0.078 18.976 19.000 0.091 0.000 1.035 79 A HN 1.045 nan 8.150 nan 0.000 0.491 80 I N 2.380 122.947 120.570 -0.005 0.000 2.480 80 I HA 0.069 4.239 4.170 0.000 0.000 0.251 80 I C -0.040 176.074 176.117 -0.005 0.000 1.124 80 I CA 0.741 62.038 61.300 -0.005 0.000 1.444 80 I CB 0.175 38.177 38.000 0.003 0.000 1.098 80 I HN 0.513 nan 8.210 nan 0.000 0.428 81 V N 1.572 121.488 119.914 0.003 0.000 3.456 81 V HA -0.256 3.864 4.120 0.000 0.000 0.495 81 V C -0.015 176.083 176.094 0.007 0.000 0.682 81 V CA 0.588 62.892 62.300 0.006 0.000 2.042 81 V CB -0.454 31.365 31.823 -0.006 0.000 2.479 81 V HN 0.781 nan 8.190 nan 0.000 0.506 82 Q N 4.591 124.397 119.800 0.011 0.000 2.523 82 Q HA 0.265 4.605 4.340 0.000 0.000 0.283 82 Q C 0.335 176.341 176.000 0.009 0.000 1.140 82 Q CA 0.757 56.566 55.803 0.010 0.000 0.981 82 Q CB 0.813 29.557 28.738 0.011 0.000 1.310 82 Q HN 1.882 nan 8.270 nan 0.000 0.483 83 V N 0.636 120.555 119.914 0.009 0.000 2.420 83 V HA 0.426 4.547 4.120 0.000 0.000 0.274 83 V C 0.888 176.988 176.094 0.009 0.000 1.003 83 V CA 0.579 62.885 62.300 0.009 0.000 1.092 83 V CB -0.883 30.945 31.823 0.009 0.000 1.002 83 V HN 1.306 nan 8.190 nan 0.000 0.473 84 A N 4.261 127.087 122.820 0.010 0.000 3.471 84 A HA -0.086 4.234 4.320 0.000 0.000 0.215 84 A C -0.413 177.177 177.584 0.009 0.000 0.771 84 A CA 0.449 52.492 52.037 0.010 0.000 1.954 84 A CB -2.809 16.197 19.000 0.009 0.000 0.794 84 A HN 0.786 nan 8.150 nan 0.000 0.652 85 P HA 0.174 nan 4.420 nan 0.000 0.234 85 P C 1.121 178.423 177.300 0.004 0.000 1.162 85 P CA 1.373 64.479 63.100 0.010 0.000 0.759 85 P CB -0.572 31.137 31.700 0.014 0.000 0.813 86 G N 1.561 110.363 108.800 0.003 0.000 2.859 86 G HA2 -0.131 3.829 3.960 0.000 0.000 0.327 86 G HA3 -0.131 3.829 3.960 0.000 0.000 0.327 86 G C 0.008 174.900 174.900 -0.013 0.000 0.283 86 G CA 0.206 45.303 45.100 -0.004 0.000 1.236 86 G HN 0.467 nan 8.290 nan 0.000 0.291 87 Q N 0.162 119.945 119.800 -0.029 0.000 2.421 87 Q HA 0.720 5.060 4.340 0.000 0.000 0.280 87 Q C -0.493 175.458 176.000 -0.082 0.000 1.085 87 Q CA -1.366 54.415 55.803 -0.036 0.000 0.807 87 Q CB 1.837 30.571 28.738 -0.007 0.000 1.405 87 Q HN 0.050 nan 8.270 nan 0.000 0.419 88 K N 1.168 121.526 120.400 -0.071 0.000 7.179 88 K HA -0.182 4.138 4.320 0.000 0.000 0.702 88 K C -0.457 176.069 176.600 -0.123 0.000 2.556 88 K CA 0.934 57.161 56.287 -0.099 0.000 1.884 88 K CB -0.791 31.629 32.500 -0.134 0.000 2.172 88 K HN 0.900 nan 8.250 nan 0.000 0.261 89 I N -0.125 120.398 120.570 -0.077 0.000 5.196 89 I HA -0.365 3.805 4.170 0.000 0.000 0.164 89 I C 1.758 177.823 176.117 -0.086 0.000 1.758 89 I CA 1.975 63.237 61.300 -0.063 0.000 1.335 89 I CB -1.351 36.624 38.000 -0.040 0.000 3.036 89 I HN 0.807 nan 8.210 nan 0.000 0.230 90 E N 0.987 121.132 120.200 -0.092 0.000 1.997 90 E HA -0.189 4.161 4.350 0.000 0.000 0.201 90 E C 2.135 178.788 176.600 0.089 0.000 1.011 90 E CA 1.598 57.994 56.400 -0.006 0.000 0.847 90 E CB -0.171 29.529 29.700 0.001 0.000 0.787 90 E HN 0.559 nan 8.360 nan 0.000 0.472 91 A N 0.921 123.755 122.820 0.023 0.000 2.194 91 A HA -0.119 4.201 4.320 0.000 0.000 0.220 91 A C 1.005 178.568 177.584 -0.035 0.000 1.162 91 A CA 0.735 52.767 52.037 -0.009 0.000 0.674 91 A CB -0.676 18.316 19.000 -0.014 0.000 0.789 91 A HN 0.214 nan 8.150 nan 0.000 0.470 92 L N -0.686 120.524 121.223 -0.022 0.000 2.283 92 L HA 0.301 4.641 4.340 0.000 0.000 0.287 92 L C 0.930 177.756 176.870 -0.073 0.000 1.073 92 L CA 0.198 55.016 54.840 -0.036 0.000 0.822 92 L CB 0.677 42.728 42.059 -0.013 0.000 1.186 92 L HN 0.536 nan 8.230 nan 0.000 0.436 93 E N 2.364 122.495 120.200 -0.116 0.000 4.129 93 E HA -0.184 4.166 4.350 0.000 0.000 0.354 93 E C 0.336 176.685 176.600 -0.419 0.000 0.673 93 E CA 1.301 57.589 56.400 -0.186 0.000 1.347 93 E CB -1.132 28.504 29.700 -0.107 0.000 1.722 93 E HN 1.010 nan 8.360 nan 0.000 0.410 94 G N -2.497 106.056 108.800 -0.411 0.000 1.775 94 G HA2 0.524 4.484 3.960 0.000 0.000 0.059 94 G HA3 0.524 4.484 3.960 0.000 0.000 0.059 94 G C 0.195 174.821 174.900 -0.456 0.000 1.152 94 G CA 0.962 45.728 45.100 -0.555 0.000 1.107 94 G HN 1.384 nan 8.290 nan 0.000 0.323 95 L N 0.000 120.775 121.223 -0.746 0.000 2.949 95 L HA 0.000 4.340 4.340 0.000 0.000 0.249 95 L CA 0.000 nan 54.840 nan 0.000 0.813 95 L CB 0.000 nan 42.059 nan 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502