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 3kiw_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 0.000 174.669 174.700 -0.051 0.000 1.109 3 T CA 0.000 62.083 62.100 -0.028 0.000 1.349 3 T CB 0.000 68.840 68.868 -0.046 0.000 0.612 4 A N 0.115 122.865 122.820 -0.117 0.000 1.475 4 A HA -0.234 4.086 4.320 -0.000 0.000 0.222 4 A C 1.035 178.425 177.584 -0.324 0.000 0.487 4 A CA 1.729 53.611 52.037 -0.258 0.000 1.107 4 A CB -2.655 16.115 19.000 -0.382 0.000 1.460 4 A HN 1.498 nan 8.150 nan 0.000 0.719 5 Y N 1.022 121.302 120.300 -0.033 0.000 2.461 5 Y HA 0.200 4.750 4.550 -0.000 0.000 0.277 5 Y C 1.696 177.585 175.900 -0.018 0.000 1.182 5 Y CA 0.583 58.664 58.100 -0.031 0.000 1.276 5 Y CB 0.328 38.763 38.460 -0.042 0.000 1.087 5 Y HN 0.471 nan 8.280 nan 0.000 0.519 6 D N -1.235 119.193 120.400 0.047 0.000 2.388 6 D HA -0.020 4.620 4.640 -0.000 0.000 0.208 6 D C 2.113 178.409 176.300 -0.006 0.000 1.035 6 D CA 0.567 54.576 54.000 0.014 0.000 0.875 6 D CB 0.359 41.137 40.800 -0.038 0.000 0.984 6 D HN 0.161 nan 8.370 nan 0.000 0.508 7 V N 1.520 121.424 119.914 -0.016 0.000 2.237 7 V HA -0.162 3.958 4.120 -0.000 0.000 0.245 7 V C 1.010 177.136 176.094 0.054 0.000 1.046 7 V CA 0.981 63.290 62.300 0.016 0.000 1.007 7 V CB -0.195 31.618 31.823 -0.015 0.000 0.638 7 V HN 0.050 nan 8.190 nan 0.000 0.445 8 I N 0.325 120.905 120.570 0.016 0.000 2.471 8 I HA 0.106 4.276 4.170 -0.000 0.000 0.286 8 I C 0.800 176.981 176.117 0.105 0.000 1.079 8 I CA 0.744 62.048 61.300 0.006 0.000 1.398 8 I CB 0.422 38.365 38.000 -0.096 0.000 1.403 8 I HN 0.056 nan 8.210 nan 0.000 0.530 9 L N 4.801 126.125 121.223 0.169 0.000 2.471 9 L HA 0.579 4.919 4.340 -0.000 0.000 0.186 9 L C 1.012 178.025 176.870 0.238 0.000 1.191 9 L CA 0.223 55.180 54.840 0.195 0.000 0.835 9 L CB -0.552 41.634 42.059 0.212 0.000 1.092 9 L HN 0.690 nan 8.230 nan 0.000 0.495 10 A N -0.590 122.432 122.820 0.336 0.000 2.475 10 A HA 0.804 5.124 4.320 -0.000 0.000 0.281 10 A C -2.644 175.205 177.584 0.441 0.000 1.263 10 A CA -1.273 50.984 52.037 0.367 0.000 0.776 10 A CB 0.994 20.217 19.000 0.372 0.000 1.347 10 A HN 0.000 nan 8.150 nan 0.000 0.443 11 P HA 0.404 nan 4.420 nan 0.000 0.286 11 P C 0.904 178.215 177.300 0.018 0.000 1.292 11 P CA 0.046 63.320 63.100 0.291 0.000 0.842 11 P CB 1.199 33.069 31.700 0.284 0.000 1.207 12 V N -1.161 118.608 119.914 -0.243 0.000 2.216 12 V HA -0.127 3.993 4.120 -0.000 0.000 0.243 12 V C 1.566 177.515 176.094 -0.242 0.000 1.044 12 V CA 0.942 62.938 62.300 -0.506 0.000 0.995 12 V CB -1.963 29.518 31.823 -0.570 0.000 0.633 12 V HN 0.459 nan 8.190 nan 0.000 0.446 13 L N 1.390 122.522 121.223 -0.152 0.000 3.468 13 L HA -0.131 4.209 4.340 -0.000 0.000 0.537 13 L C -0.145 176.590 176.870 -0.225 0.000 1.321 13 L CA 0.363 55.209 54.840 0.009 0.000 0.899 13 L CB -1.501 40.656 42.059 0.163 0.000 1.635 13 L HN 0.991 nan 8.230 nan 0.000 0.856 14 S N -2.852 112.402 115.700 -0.743 0.000 2.537 14 S HA 0.486 4.956 4.470 -0.000 0.000 0.271 14 S C 0.438 174.486 174.600 -0.920 0.000 1.148 14 S CA -0.519 57.324 58.200 -0.595 0.000 0.868 14 S CB 2.100 65.100 63.200 -0.333 0.000 1.115 14 S HN 0.202 nan 8.310 nan 0.000 0.461 15 E N 2.102 121.999 120.200 -0.505 0.000 2.170 15 E HA -0.305 4.045 4.350 -0.000 0.000 0.229 15 E C 1.620 177.979 176.600 -0.402 0.000 1.074 15 E CA 2.527 58.726 56.400 -0.335 0.000 0.930 15 E CB -0.250 29.365 29.700 -0.140 0.000 0.806 15 E HN 0.766 nan 8.360 nan 0.000 0.478 16 K N -0.884 119.305 120.400 -0.352 0.000 2.209 16 K HA -0.110 4.210 4.320 -0.000 0.000 0.204 16 K C 1.926 178.266 176.600 -0.433 0.000 1.048 16 K CA 1.095 57.196 56.287 -0.311 0.000 0.940 16 K CB -0.207 32.150 32.500 -0.238 0.000 0.729 16 K HN 0.217 nan 8.250 nan 0.000 0.451 17 A N 0.629 123.068 122.820 -0.635 0.000 1.858 17 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 17 A C 1.828 178.835 177.584 -0.962 0.000 1.190 17 A CA 1.386 52.964 52.037 -0.765 0.000 0.617 17 A CB -0.874 17.617 19.000 -0.848 0.000 0.827 17 A HN 0.376 nan 8.150 nan 0.000 0.443 18 Y N -0.026 119.766 120.300 -0.847 0.000 2.145 18 Y HA -0.037 4.513 4.550 -0.000 0.000 0.286 18 Y C 2.962 178.478 175.900 -0.640 0.000 1.145 18 Y CA 0.132 57.589 58.100 -1.073 0.000 1.148 18 Y CB -1.519 36.702 38.460 -0.398 0.000 0.981 18 Y HN 0.305 nan 8.280 nan 0.000 0.507 19 A N 0.674 123.353 122.820 -0.235 0.000 2.001 19 A HA -0.279 4.041 4.320 -0.000 0.000 0.224 19 A C 2.538 180.020 177.584 -0.170 0.000 1.203 19 A CA 2.333 54.276 52.037 -0.155 0.000 0.667 19 A CB -1.571 17.334 19.000 -0.159 0.000 0.823 19 A HN 0.533 nan 8.150 nan 0.000 0.473 20 G N -2.847 105.786 108.800 -0.279 0.000 2.920 20 G HA2 0.121 4.081 3.960 -0.000 0.000 0.208 20 G HA3 0.121 4.081 3.960 -0.000 0.000 0.208 20 G C 1.169 175.981 174.900 -0.147 0.000 1.159 20 G CA 0.269 45.245 45.100 -0.207 0.000 0.784 20 G HN 0.558 nan 8.290 nan 0.000 0.535 21 F N 1.191 120.973 119.950 -0.279 0.000 2.333 21 F HA -0.063 4.464 4.527 -0.000 0.000 0.300 21 F C 2.917 178.553 175.800 -0.273 0.000 1.083 21 F CA -0.002 57.742 58.000 -0.427 0.000 1.395 21 F CB 0.211 39.017 39.000 -0.324 0.000 1.056 21 F HN 0.283 nan 8.300 nan 0.000 0.529 22 A N 0.615 123.453 122.820 0.029 0.000 1.836 22 A HA -0.201 4.119 4.320 -0.000 0.000 0.215 22 A C 1.021 178.610 177.584 0.009 0.000 1.214 22 A CA 1.217 53.261 52.037 0.012 0.000 0.636 22 A CB -0.893 18.107 19.000 0.001 0.000 0.847 22 A HN 0.291 nan 8.150 nan 0.000 0.451 23 E N -1.385 118.818 120.200 0.005 0.000 2.421 23 E HA 0.406 4.756 4.350 -0.000 0.000 0.253 23 E C 0.974 177.611 176.600 0.062 0.000 1.277 23 E CA 0.312 56.730 56.400 0.029 0.000 0.968 23 E CB 0.075 29.786 29.700 0.019 0.000 1.040 23 E HN 0.394 nan 8.360 nan 0.000 0.512 24 G N 0.858 109.732 108.800 0.122 0.000 3.324 24 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.232 24 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.232 24 G C -0.233 174.825 174.900 0.262 0.000 1.213 24 G CA 0.127 45.382 45.100 0.258 0.000 1.637 24 G HN 0.135 nan 8.290 nan 0.000 0.572 25 K N 1.142 121.606 120.400 0.108 0.000 2.291 25 K HA 0.242 4.562 4.320 -0.000 0.000 0.242 25 K C -1.041 175.532 176.600 -0.046 0.000 1.098 25 K CA -0.434 55.876 56.287 0.038 0.000 1.036 25 K CB 0.542 33.015 32.500 -0.045 0.000 1.655 25 K HN 0.274 nan 8.250 nan 0.000 0.432 26 Y N 0.212 120.494 120.300 -0.030 0.000 2.323 26 Y HA 0.248 4.798 4.550 -0.000 0.000 0.331 26 Y C 0.883 176.526 175.900 -0.428 0.000 1.092 26 Y CA -0.607 57.410 58.100 -0.139 0.000 1.150 26 Y CB 1.897 40.215 38.460 -0.237 0.000 1.200 26 Y HN 0.187 nan 8.280 nan 0.000 0.472 27 T N 3.921 118.167 114.554 -0.513 0.000 2.893 27 T HA 0.811 5.161 4.350 -0.000 0.000 0.293 27 T C -1.382 172.919 174.700 -0.665 0.000 1.027 27 T CA -0.509 61.298 62.100 -0.488 0.000 0.988 27 T CB 0.295 68.950 68.868 -0.356 0.000 1.043 27 T HN 0.324 nan 8.240 nan 0.000 0.461 28 F N 0.985 120.835 119.950 -0.167 0.000 2.664 28 F HA 0.630 5.157 4.527 -0.000 0.000 0.317 28 F C -0.893 174.822 175.800 -0.142 0.000 1.108 28 F CA -2.129 55.772 58.000 -0.164 0.000 0.957 28 F CB 0.955 39.950 39.000 -0.009 0.000 1.365 28 F HN 0.562 nan 8.300 nan 0.000 0.475 29 W N 2.346 123.805 121.300 0.265 0.000 2.335 29 W HA 0.586 5.246 4.660 -0.000 0.000 0.306 29 W C -0.039 176.562 176.519 0.136 0.000 1.216 29 W CA -0.657 56.778 57.345 0.149 0.000 1.237 29 W CB 1.229 30.761 29.460 0.121 0.000 1.243 29 W HN 0.482 nan 8.180 nan 0.000 0.493 30 V N 0.764 120.908 119.914 0.383 0.000 3.182 30 V HA 0.486 4.606 4.120 -0.000 0.000 0.311 30 V C -0.489 175.742 176.094 0.229 0.000 1.221 30 V CA -1.163 61.282 62.300 0.241 0.000 1.060 30 V CB 1.231 33.148 31.823 0.157 0.000 1.164 30 V HN 0.461 nan 8.190 nan 0.000 0.466 31 H N 2.430 121.556 119.070 0.093 0.000 2.886 31 H HA 0.380 4.936 4.556 -0.000 0.000 0.329 31 H C -1.728 173.649 175.328 0.082 0.000 1.044 31 H CA -0.914 55.179 56.048 0.074 0.000 1.456 31 H CB 1.450 31.243 29.762 0.052 0.000 1.464 31 H HN 0.488 nan 8.280 nan 0.000 0.573 32 P HA -0.222 nan 4.420 nan 0.000 0.216 32 P C 0.524 177.747 177.300 -0.129 0.000 1.150 32 P CA 1.500 64.492 63.100 -0.180 0.000 0.843 32 P CB 0.393 31.992 31.700 -0.168 0.000 0.787 33 K N -0.509 119.686 120.400 -0.341 0.000 2.459 33 K HA 0.197 4.517 4.320 -0.000 0.000 0.193 33 K C 1.310 177.987 176.600 0.129 0.000 1.030 33 K CA -0.024 56.262 56.287 -0.001 0.000 1.026 33 K CB -0.628 31.932 32.500 0.100 0.000 0.809 33 K HN 0.093 nan 8.250 nan 0.000 0.504 34 A N 1.788 124.710 122.820 0.170 0.000 2.583 34 A HA 0.091 4.411 4.320 -0.000 0.000 0.231 34 A C 0.269 177.898 177.584 0.074 0.000 1.065 34 A CA 0.492 52.617 52.037 0.147 0.000 0.760 34 A CB 0.004 19.089 19.000 0.142 0.000 1.001 34 A HN 0.215 nan 8.150 nan 0.000 0.509 35 T N 1.609 116.197 114.554 0.056 0.000 2.952 35 T HA 0.324 4.674 4.350 -0.000 0.000 0.286 35 T C 1.247 175.961 174.700 0.023 0.000 1.024 35 T CA -0.827 61.294 62.100 0.035 0.000 1.029 35 T CB 1.369 70.256 68.868 0.031 0.000 1.094 35 T HN 0.607 nan 8.240 nan 0.000 0.515 36 K N 0.759 121.169 120.400 0.016 0.000 2.209 36 K HA -0.071 4.249 4.320 -0.000 0.000 0.204 36 K C 1.975 178.583 176.600 0.013 0.000 1.048 36 K CA 1.294 57.589 56.287 0.013 0.000 0.940 36 K CB -0.231 32.275 32.500 0.011 0.000 0.729 36 K HN 0.513 nan 8.250 nan 0.000 0.451 37 T N 0.856 115.417 114.554 0.012 0.000 2.866 37 T HA -0.031 4.319 4.350 -0.000 0.000 0.250 37 T C 1.609 176.310 174.700 0.003 0.000 1.033 37 T CA 0.704 62.808 62.100 0.008 0.000 1.145 37 T CB 0.033 68.905 68.868 0.008 0.000 0.866 37 T HN 0.284 nan 8.240 nan 0.000 0.434 38 E N 0.952 121.156 120.200 0.006 0.000 2.086 38 E HA -0.150 4.200 4.350 -0.000 0.000 0.200 38 E C 2.166 178.760 176.600 -0.010 0.000 1.012 38 E CA 1.053 57.452 56.400 -0.002 0.000 0.812 38 E CB -0.241 29.466 29.700 0.012 0.000 0.743 38 E HN 0.286 nan 8.360 nan 0.000 0.453 39 I N 1.624 122.195 120.570 0.001 0.000 2.068 39 I HA -0.346 3.824 4.170 -0.000 0.000 0.238 39 I C 2.482 178.591 176.117 -0.015 0.000 1.046 39 I CA 1.592 62.888 61.300 -0.007 0.000 1.306 39 I CB -1.178 36.830 38.000 0.012 0.000 1.023 39 I HN 0.164 nan 8.210 nan 0.000 0.399 40 K N 1.330 121.730 120.400 -0.001 0.000 1.990 40 K HA -0.278 4.042 4.320 -0.000 0.000 0.225 40 K C 1.794 178.390 176.600 -0.007 0.000 1.053 40 K CA 2.736 59.025 56.287 0.002 0.000 0.982 40 K CB -0.392 32.111 32.500 0.005 0.000 0.734 40 K HN 0.421 nan 8.250 nan 0.000 0.448 41 N N -0.139 118.552 118.700 -0.015 0.000 2.272 41 N HA -0.149 4.591 4.740 -0.000 0.000 0.185 41 N C 1.614 177.094 175.510 -0.049 0.000 1.014 41 N CA 0.726 53.760 53.050 -0.027 0.000 0.870 41 N CB -0.131 38.337 38.487 -0.032 0.000 0.975 41 N HN 0.349 nan 8.380 nan 0.000 0.433 42 A N 0.184 122.970 122.820 -0.056 0.000 2.168 42 A HA 0.045 4.365 4.320 -0.000 0.000 0.215 42 A C 2.141 179.698 177.584 -0.044 0.000 1.152 42 A CA 0.694 52.676 52.037 -0.091 0.000 0.716 42 A CB 0.041 18.989 19.000 -0.086 0.000 0.794 42 A HN 0.123 nan 8.150 nan 0.000 0.465 43 V N -0.876 119.038 119.914 -0.000 0.000 2.627 43 V HA -0.086 4.034 4.120 -0.000 0.000 0.239 43 V C 2.190 178.389 176.094 0.174 0.000 1.077 43 V CA 1.271 63.632 62.300 0.101 0.000 1.103 43 V CB -0.338 31.456 31.823 -0.049 0.000 0.802 43 V HN 0.577 nan 8.190 nan 0.000 0.482 44 E N 0.631 120.871 120.200 0.067 0.000 2.068 44 E HA -0.258 4.092 4.350 -0.000 0.000 0.207 44 E C 1.422 178.052 176.600 0.050 0.000 1.032 44 E CA 2.044 58.477 56.400 0.055 0.000 0.839 44 E CB -0.379 29.332 29.700 0.018 0.000 0.758 44 E HN 0.696 nan 8.360 nan 0.000 0.457 45 T N -2.450 112.104 114.554 -0.000 0.000 3.607 45 T HA 0.554 4.904 4.350 -0.000 0.000 0.225 45 T C 0.292 174.936 174.700 -0.093 0.000 0.904 45 T CA 0.182 62.256 62.100 -0.043 0.000 0.962 45 T CB 0.724 69.544 68.868 -0.080 0.000 1.221 45 T HN 0.205 nan 8.240 nan 0.000 0.641 46 A N 0.306 123.103 122.820 -0.037 0.000 2.679 46 A HA 0.496 4.816 4.320 -0.000 0.000 0.168 46 A C 0.474 177.687 177.584 -0.618 0.000 1.561 46 A CA -0.405 51.509 52.037 -0.205 0.000 1.139 46 A CB 0.169 19.065 19.000 -0.172 0.000 1.395 46 A HN 0.495 nan 8.150 nan 0.000 0.483 47 F N 0.259 120.210 119.950 0.001 0.000 2.901 47 F HA 0.395 4.922 4.527 -0.000 0.000 0.329 47 F C 0.503 176.287 175.800 -0.027 0.000 1.185 47 F CA -0.558 57.437 58.000 -0.009 0.000 1.114 47 F CB 0.425 39.412 39.000 -0.021 0.000 1.199 47 F HN 0.060 nan 8.300 nan 0.000 0.513 48 K N 2.403 122.854 120.400 0.085 0.000 3.834 48 K HA -0.149 4.170 4.320 -0.000 0.000 0.276 48 K C -0.728 175.901 176.600 0.048 0.000 0.850 48 K CA 0.659 56.974 56.287 0.047 0.000 0.704 48 K CB -0.938 31.574 32.500 0.019 0.000 1.644 48 K HN 0.289 nan 8.250 nan 0.000 0.440 49 V N -2.384 117.563 119.914 0.055 0.000 3.114 49 V HA 0.516 4.636 4.120 -0.000 0.000 0.308 49 V C -0.473 175.633 176.094 0.021 0.000 1.168 49 V CA -1.285 61.030 62.300 0.025 0.000 1.015 49 V CB 1.974 33.795 31.823 -0.004 0.000 1.050 49 V HN 0.224 nan 8.190 nan 0.000 0.433 50 K N 1.288 121.696 120.400 0.013 0.000 2.143 50 K HA 0.736 5.056 4.320 -0.000 0.000 0.272 50 K C -1.119 175.490 176.600 0.015 0.000 1.001 50 K CA -0.558 55.737 56.287 0.014 0.000 0.915 50 K CB 1.787 34.294 32.500 0.012 0.000 1.047 50 K HN 0.732 nan 8.250 nan 0.000 0.458 51 V N 4.756 124.681 119.914 0.018 0.000 2.398 51 V HA 0.133 4.253 4.120 -0.000 0.000 0.286 51 V C 1.021 177.129 176.094 0.022 0.000 1.026 51 V CA -0.701 61.613 62.300 0.023 0.000 0.868 51 V CB 1.298 33.137 31.823 0.026 0.000 0.982 51 V HN 0.721 nan 8.190 nan 0.000 0.443 52 V N 3.193 123.123 119.914 0.027 0.000 2.374 52 V HA 0.089 4.209 4.120 -0.000 0.000 0.241 52 V C 0.807 176.914 176.094 0.021 0.000 1.034 52 V CA 1.417 63.730 62.300 0.023 0.000 1.037 52 V CB -0.067 31.771 31.823 0.025 0.000 0.682 52 V HN 0.947 nan 8.190 nan 0.000 0.463 53 K N -0.217 120.199 120.400 0.026 0.000 2.443 53 K HA 0.644 4.964 4.320 -0.000 0.000 0.251 53 K C -2.069 174.547 176.600 0.028 0.000 0.972 53 K CA -0.436 55.864 56.287 0.022 0.000 0.833 53 K CB 2.900 35.411 32.500 0.018 0.000 1.317 53 K HN -0.027 nan 8.250 nan 0.000 0.441 54 V N 1.979 121.907 119.914 0.023 0.000 2.808 54 V HA 0.391 4.511 4.120 -0.000 0.000 0.308 54 V C -1.106 174.997 176.094 0.015 0.000 1.099 54 V CA -0.905 61.411 62.300 0.027 0.000 0.920 54 V CB 2.012 33.852 31.823 0.028 0.000 1.014 54 V HN 0.911 nan 8.190 nan 0.000 0.425 55 N N 1.582 120.289 118.700 0.010 0.000 2.269 55 N HA 0.795 5.535 4.740 -0.000 0.000 0.304 55 N C -0.884 174.619 175.510 -0.012 0.000 1.072 55 N CA -0.562 52.485 53.050 -0.005 0.000 0.802 55 N CB 2.725 41.203 38.487 -0.015 0.000 1.348 55 N HN 0.824 nan 8.380 nan 0.000 0.484 56 T N -0.633 113.907 114.554 -0.024 0.000 2.916 56 T HA 0.791 5.141 4.350 -0.000 0.000 0.292 56 T C -1.116 173.544 174.700 -0.067 0.000 1.064 56 T CA -0.780 61.290 62.100 -0.049 0.000 1.011 56 T CB 1.603 70.431 68.868 -0.067 0.000 1.152 56 T HN 0.312 nan 8.240 nan 0.000 0.510 57 L N -1.637 119.521 121.223 -0.108 0.000 2.731 57 L HA 0.519 4.859 4.340 -0.000 0.000 0.256 57 L C -1.301 175.498 176.870 -0.118 0.000 0.947 57 L CA -0.939 53.850 54.840 -0.086 0.000 0.914 57 L CB 0.076 42.127 42.059 -0.013 0.000 1.470 57 L HN 0.898 nan 8.230 nan 0.000 0.421 58 H N 0.803 119.908 119.070 0.059 0.000 2.508 58 H HA 0.742 5.298 4.556 -0.000 0.000 0.358 58 H C -0.579 174.798 175.328 0.083 0.000 1.212 58 H CA -0.256 55.831 56.048 0.065 0.000 1.356 58 H CB 2.580 32.360 29.762 0.029 0.000 1.525 58 H HN 0.498 nan 8.280 nan 0.000 0.578 59 V N 2.950 122.999 119.914 0.225 0.000 2.384 59 V HA 0.110 4.230 4.120 -0.000 0.000 0.257 59 V C 0.599 176.736 176.094 0.072 0.000 0.969 59 V CA -0.579 61.813 62.300 0.153 0.000 0.910 59 V CB 0.194 32.136 31.823 0.199 0.000 1.150 59 V HN 0.607 nan 8.190 nan 0.000 0.481 60 R N 2.242 122.779 120.500 0.062 0.000 2.584 60 R HA 0.020 4.360 4.340 -0.000 0.000 0.315 60 R C 1.049 177.349 176.300 -0.001 0.000 0.863 60 R CA 0.817 56.926 56.100 0.015 0.000 1.139 60 R CB 0.200 30.507 30.300 0.011 0.000 0.880 60 R HN 0.806 nan 8.270 nan 0.000 0.413 61 G N 3.943 112.727 108.800 -0.026 0.000 2.630 61 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.236 61 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.236 61 G C -0.505 174.382 174.900 -0.023 0.000 1.248 61 G CA -0.485 44.591 45.100 -0.041 0.000 0.844 61 G HN 0.567 nan 8.290 nan 0.000 0.588 62 K N 0.505 120.892 120.400 -0.021 0.000 2.098 62 K HA 0.254 4.574 4.320 -0.000 0.000 0.257 62 K C 0.157 176.751 176.600 -0.010 0.000 0.999 62 K CA -0.337 55.944 56.287 -0.010 0.000 0.924 62 K CB 1.235 33.733 32.500 -0.004 0.000 1.028 62 K HN 0.422 nan 8.250 nan 0.000 0.466 63 K N 1.889 122.286 120.400 -0.004 0.000 2.144 63 K HA 0.315 4.635 4.320 -0.000 0.000 0.270 63 K C -0.614 175.987 176.600 0.002 0.000 1.005 63 K CA -0.508 55.778 56.287 -0.002 0.000 0.932 63 K CB 0.988 33.488 32.500 -0.000 0.000 1.021 63 K HN 0.332 nan 8.250 nan 0.000 0.462 64 K N 1.820 122.224 120.400 0.006 0.000 2.588 64 K HA 0.147 4.467 4.320 -0.000 0.000 0.250 64 K C -1.392 175.221 176.600 0.021 0.000 0.972 64 K CA -0.632 55.661 56.287 0.011 0.000 0.821 64 K CB 2.252 34.756 32.500 0.007 0.000 1.249 64 K HN 0.545 nan 8.250 nan 0.000 0.442 65 R N 4.192 124.706 120.500 0.024 0.000 2.312 65 R HA 0.402 4.742 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 -0.513 55.609 56.100 0.036 0.000 0.902 65 R CB 0.709 31.023 30.300 0.023 0.000 1.073 65 R HN 0.592 nan 8.270 nan 0.000 0.457 66 L N 6.314 127.580 121.223 0.072 0.000 2.581 66 L HA 0.418 4.758 4.340 -0.000 0.000 0.241 66 L C -0.076 176.867 176.870 0.121 0.000 1.265 66 L CA 0.482 55.367 54.840 0.075 0.000 0.954 66 L CB 0.534 42.630 42.059 0.061 0.000 1.269 66 L HN 1.152 nan 8.230 nan 0.000 0.475 67 G N 2.824 111.674 108.800 0.084 0.000 2.516 67 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.220 67 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.220 67 G C 0.234 175.142 174.900 0.013 0.000 1.165 67 G CA 0.140 45.288 45.100 0.080 0.000 1.013 67 G HN 0.755 nan 8.290 nan 0.000 0.590 68 R N -0.159 120.282 120.500 -0.098 0.000 2.275 68 R HA 0.327 4.667 4.340 -0.000 0.000 0.199 68 R C 0.493 176.581 176.300 -0.352 0.000 0.989 68 R CA 0.972 56.902 56.100 -0.283 0.000 1.016 68 R CB -0.325 29.710 30.300 -0.441 0.000 0.918 68 R HN 0.501 nan 8.270 nan 0.000 0.473 69 Y N 1.110 121.408 120.300 -0.003 0.000 2.383 69 Y HA 0.341 4.891 4.550 -0.000 0.000 0.344 69 Y C -0.030 175.867 175.900 -0.004 0.000 0.986 69 Y CA -1.201 56.897 58.100 -0.004 0.000 1.175 69 Y CB 0.880 39.337 38.460 -0.003 0.000 1.152 69 Y HN -0.019 nan 8.280 nan 0.000 0.511 70 L N 3.376 124.661 121.223 0.103 0.000 2.322 70 L HA 0.941 5.281 4.340 -0.000 0.000 0.279 70 L C 0.180 177.086 176.870 0.060 0.000 1.036 70 L CA -0.045 54.831 54.840 0.061 0.000 0.807 70 L CB 1.214 43.287 42.059 0.024 0.000 1.226 70 L HN 0.810 nan 8.230 nan 0.000 0.433 71 G N 2.888 111.712 108.800 0.040 0.000 2.645 71 G HA2 0.522 4.482 3.960 -0.000 0.000 0.292 71 G HA3 0.522 4.482 3.960 -0.000 0.000 0.292 71 G C -1.987 172.920 174.900 0.011 0.000 1.415 71 G CA -0.741 44.375 45.100 0.026 0.000 0.785 71 G HN 0.468 nan 8.290 nan 0.000 0.483 72 K N -0.210 120.191 120.400 0.001 0.000 2.350 72 K HA 0.691 5.011 4.320 -0.000 0.000 0.241 72 K C 0.044 176.635 176.600 -0.016 0.000 0.994 72 K CA -0.733 55.550 56.287 -0.008 0.000 0.839 72 K CB 2.247 34.740 32.500 -0.012 0.000 1.244 72 K HN 0.399 nan 8.250 nan 0.000 0.443 73 R N 1.184 121.669 120.500 -0.025 0.000 2.553 73 R HA 0.393 4.733 4.340 -0.000 0.000 0.263 73 R C -2.120 174.149 176.300 -0.051 0.000 1.066 73 R CA -1.824 54.252 56.100 -0.040 0.000 1.135 73 R CB 0.428 30.699 30.300 -0.049 0.000 1.148 73 R HN 0.517 nan 8.270 nan 0.000 0.558 74 P HA 0.086 nan 4.420 nan 0.000 0.275 74 P C -1.264 175.982 177.300 -0.090 0.000 1.228 74 P CA -0.239 62.818 63.100 -0.071 0.000 0.786 74 P CB 0.596 32.252 31.700 -0.074 0.000 0.927 75 D N 2.234 122.592 120.400 -0.069 0.000 2.350 75 D HA 0.331 4.971 4.640 -0.000 0.000 0.249 75 D C 0.457 176.717 176.300 -0.068 0.000 1.119 75 D CA 0.221 54.186 54.000 -0.057 0.000 0.886 75 D CB 0.543 41.318 40.800 -0.042 0.000 1.195 75 D HN 0.232 nan 8.370 nan 0.000 0.437 76 R N 1.020 121.477 120.500 -0.072 0.000 2.930 76 R HA 0.653 4.993 4.340 -0.000 0.000 0.257 76 R C -0.585 175.777 176.300 0.102 0.000 1.107 76 R CA -1.092 54.957 56.100 -0.086 0.000 0.999 76 R CB 1.465 31.510 30.300 -0.424 0.000 1.209 76 R HN 0.266 nan 8.270 nan 0.000 0.486 77 K N 0.943 121.442 120.400 0.165 0.000 2.422 77 K HA 0.421 4.741 4.320 -0.000 0.000 0.251 77 K C -1.517 175.297 176.600 0.356 0.000 0.933 77 K CA -0.862 55.524 56.287 0.165 0.000 0.798 77 K CB 1.428 33.927 32.500 -0.002 0.000 1.238 77 K HN 0.655 nan 8.250 nan 0.000 0.428 78 K N 1.395 121.946 120.400 0.251 0.000 2.435 78 K HA 0.805 5.125 4.320 -0.000 0.000 0.251 78 K C -1.757 174.861 176.600 0.030 0.000 0.954 78 K CA -1.066 55.317 56.287 0.160 0.000 0.820 78 K CB 2.229 34.656 32.500 -0.122 0.000 1.292 78 K HN 0.484 nan 8.250 nan 0.000 0.436 79 A N 3.407 126.249 122.820 0.036 0.000 2.398 79 A HA 0.474 4.794 4.320 -0.000 0.000 0.301 79 A C -0.980 176.633 177.584 0.048 0.000 1.041 79 A CA -0.993 51.067 52.037 0.039 0.000 0.711 79 A CB 1.231 20.275 19.000 0.074 0.000 1.240 79 A HN 0.805 nan 8.150 nan 0.000 0.420 80 I N 3.193 123.761 120.570 -0.003 0.000 2.359 80 I HA 0.700 4.870 4.170 -0.000 0.000 0.294 80 I C -0.603 175.542 176.117 0.046 0.000 0.987 80 I CA -0.471 60.815 61.300 -0.023 0.000 1.225 80 I CB 1.095 39.044 38.000 -0.084 0.000 1.366 80 I HN 0.512 nan 8.210 nan 0.000 0.466 81 V N 4.562 124.538 119.914 0.103 0.000 2.547 81 V HA 0.563 4.683 4.120 -0.000 0.000 0.299 81 V C -0.341 175.821 176.094 0.114 0.000 1.040 81 V CA -0.724 61.650 62.300 0.123 0.000 0.913 81 V CB 1.340 33.277 31.823 0.190 0.000 0.992 81 V HN 0.865 nan 8.190 nan 0.000 0.449 82 Q N 3.368 123.218 119.800 0.082 0.000 2.400 82 Q HA 0.539 4.879 4.340 -0.000 0.000 0.255 82 Q C -0.704 175.339 176.000 0.072 0.000 1.008 82 Q CA -0.489 55.363 55.803 0.082 0.000 0.841 82 Q CB 1.141 29.910 28.738 0.051 0.000 1.220 82 Q HN 0.953 nan 8.270 nan 0.000 0.474 83 V N 2.068 122.037 119.914 0.091 0.000 2.649 83 V HA 0.727 4.847 4.120 -0.000 0.000 0.292 83 V C 0.627 176.750 176.094 0.048 0.000 1.055 83 V CA -0.828 61.500 62.300 0.048 0.000 1.023 83 V CB 0.438 32.264 31.823 0.005 0.000 0.992 83 V HN 0.907 nan 8.190 nan 0.000 0.480 84 A N 6.370 129.208 122.820 0.030 0.000 2.609 84 A HA 0.259 4.579 4.320 -0.000 0.000 0.232 84 A C -1.414 176.189 177.584 0.033 0.000 1.041 84 A CA -0.400 51.653 52.037 0.027 0.000 0.753 84 A CB -0.801 18.210 19.000 0.019 0.000 0.966 84 A HN 0.907 nan 8.150 nan 0.000 0.510 85 P HA 0.064 nan 4.420 nan 0.000 0.261 85 P C 1.088 178.407 177.300 0.031 0.000 1.165 85 P CA 1.555 64.674 63.100 0.032 0.000 0.759 85 P CB 0.448 32.162 31.700 0.024 0.000 0.772 86 G N 2.593 111.415 108.800 0.037 0.000 3.206 86 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 86 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 86 G C 0.268 175.190 174.900 0.037 0.000 1.350 86 G CA -0.015 45.104 45.100 0.033 0.000 0.836 86 G HN 0.623 nan 8.290 nan 0.000 0.548 87 Q N 1.437 121.254 119.800 0.029 0.000 2.523 87 Q HA 0.396 4.736 4.340 -0.000 0.000 0.283 87 Q C 0.380 176.394 176.000 0.024 0.000 1.140 87 Q CA 1.335 57.147 55.803 0.015 0.000 0.981 87 Q CB 0.143 28.882 28.738 0.000 0.000 1.310 87 Q HN 0.826 nan 8.270 nan 0.000 0.483 88 K N -0.921 119.464 120.400 -0.025 0.000 2.625 88 K HA 0.459 4.779 4.320 -0.000 0.000 0.284 88 K C -1.404 175.087 176.600 -0.181 0.000 0.984 88 K CA -0.785 55.475 56.287 -0.045 0.000 0.865 88 K CB 0.759 33.316 32.500 0.095 0.000 1.468 88 K HN 0.423 nan 8.250 nan 0.000 0.407 89 I N 3.029 123.351 120.570 -0.413 0.000 2.361 89 I HA 0.088 4.258 4.170 -0.000 0.000 0.282 89 I C 0.961 177.057 176.117 -0.036 0.000 1.075 89 I CA -0.661 60.485 61.300 -0.257 0.000 1.205 89 I CB 1.009 38.702 38.000 -0.512 0.000 1.406 89 I HN 0.639 nan 8.210 nan 0.000 0.481 90 E N 3.810 124.015 120.200 0.008 0.000 2.169 90 E HA -0.309 4.041 4.350 -0.000 0.000 0.202 90 E C 2.222 178.845 176.600 0.038 0.000 1.016 90 E CA 1.614 58.025 56.400 0.017 0.000 0.817 90 E CB -0.168 29.543 29.700 0.019 0.000 0.736 90 E HN 0.797 nan 8.360 nan 0.000 0.462 91 A N 1.021 123.901 122.820 0.101 0.000 1.986 91 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 91 A C 2.152 179.819 177.584 0.138 0.000 1.171 91 A CA 1.228 53.360 52.037 0.159 0.000 0.640 91 A CB -0.458 18.736 19.000 0.323 0.000 0.811 91 A HN 0.231 nan 8.150 nan 0.000 0.451 92 L N -0.611 120.662 121.223 0.084 0.000 2.741 92 L HA 0.130 4.470 4.340 -0.000 0.000 0.237 92 L C 1.157 177.876 176.870 -0.251 0.000 1.178 92 L CA -0.147 54.697 54.840 0.007 0.000 0.973 92 L CB 0.049 42.142 42.059 0.056 0.000 1.255 92 L HN 0.237 nan 8.230 nan 0.000 0.498 93 E N 0.635 120.736 120.200 -0.164 0.000 2.385 93 E HA 0.080 4.430 4.350 -0.000 0.000 0.194 93 E C 1.349 177.888 176.600 -0.103 0.000 1.013 93 E CA 0.176 56.456 56.400 -0.200 0.000 0.866 93 E CB 0.128 29.756 29.700 -0.120 0.000 0.832 93 E HN 0.370 nan 8.360 nan 0.000 0.500 94 G N 0.000 108.773 108.800 -0.045 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 -0.028 0.000 0.502 94 G HN 0.000 nan 8.290 nan 0.000 0.925