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 1xd5_1_D DATA FIRST_RESID 1 DATA SEQUENCE SDRLNSGHQL DTGGSLAEGG YLFIIQNDcN LVLYDNNRAV WASGTNGKAS DATA SEQUENCE GcVLKMQNDG NLVIYSGSRA IWASNTNRQN GNYYLILQRD RNVVIYDNSN DATA SEQUENCE NAIWATHTNV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.641 174.600 0.068 0.000 1.055 1 S CA 0.000 58.224 58.200 0.041 0.000 1.107 1 S CB 0.000 63.216 63.200 0.027 0.000 0.593 2 D N 0.982 121.421 120.400 0.066 0.000 2.349 2 D HA 0.174 4.813 4.640 -0.001 0.000 0.214 2 D C 0.474 176.842 176.300 0.113 0.000 1.063 2 D CA 0.013 54.069 54.000 0.092 0.000 0.847 2 D CB -0.153 40.696 40.800 0.081 0.000 0.933 2 D HN 0.647 nan 8.370 nan 0.000 0.513 3 R N -1.052 119.511 120.500 0.105 0.000 2.740 3 R HA 0.664 5.004 4.340 -0.001 0.000 0.273 3 R C -1.857 174.527 176.300 0.139 0.000 0.998 3 R CA -1.174 55.014 56.100 0.147 0.000 0.900 3 R CB 1.263 31.643 30.300 0.134 0.000 1.223 3 R HN -0.016 nan 8.270 nan 0.000 0.466 4 L N 2.066 123.407 121.223 0.197 0.000 2.372 4 L HA 0.526 4.866 4.340 -0.001 0.000 0.274 4 L C -1.447 175.576 176.870 0.255 0.000 0.988 4 L CA -0.548 54.406 54.840 0.191 0.000 0.833 4 L CB 1.927 44.108 42.059 0.202 0.000 1.236 4 L HN 0.687 nan 8.230 nan 0.000 0.410 5 N N 2.050 120.899 118.700 0.247 0.000 2.530 5 N HA 0.285 5.025 4.740 -0.001 0.000 0.277 5 N C -0.309 175.434 175.510 0.388 0.000 1.168 5 N CA -0.151 53.101 53.050 0.337 0.000 0.979 5 N CB 1.345 40.011 38.487 0.298 0.000 1.141 5 N HN 0.734 nan 8.380 nan 0.000 0.459 6 S N -0.374 115.514 115.700 0.314 0.000 2.558 6 S HA 0.313 4.782 4.470 -0.001 0.000 0.288 6 S C 1.318 175.969 174.600 0.085 0.000 1.318 6 S CA 0.171 58.506 58.200 0.225 0.000 1.056 6 S CB 0.634 64.010 63.200 0.294 0.000 0.853 6 S HN 0.901 nan 8.310 nan 0.000 0.505 7 G N 1.199 109.989 108.800 -0.017 0.000 2.176 7 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.253 7 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.253 7 G C 0.016 174.664 174.900 -0.420 0.000 0.979 7 G CA 0.312 45.280 45.100 -0.219 0.000 0.641 7 G HN 0.967 nan 8.290 nan 0.000 0.530 8 H N -0.043 119.074 119.070 0.078 0.000 2.771 8 H HA 0.673 5.228 4.556 -0.001 0.000 0.367 8 H C 0.223 175.599 175.328 0.079 0.000 1.172 8 H CA 0.136 56.226 56.048 0.070 0.000 1.186 8 H CB 1.636 31.442 29.762 0.073 0.000 1.790 8 H HN 0.631 nan 8.280 nan 0.000 0.556 9 Q N 0.703 120.626 119.800 0.204 0.000 2.456 9 Q HA 0.556 4.896 4.340 -0.001 0.000 0.283 9 Q C -1.581 174.495 176.000 0.127 0.000 1.084 9 Q CA -0.985 54.905 55.803 0.145 0.000 0.801 9 Q CB 2.211 31.012 28.738 0.104 0.000 1.434 9 Q HN 0.417 nan 8.270 nan 0.000 0.419 10 L N 2.493 123.783 121.223 0.112 0.000 2.264 10 L HA 0.378 4.717 4.340 -0.001 0.000 0.289 10 L C -0.449 176.462 176.870 0.069 0.000 1.044 10 L CA -0.841 54.051 54.840 0.087 0.000 0.807 10 L CB 0.992 43.101 42.059 0.083 0.000 1.192 10 L HN 0.683 nan 8.230 nan 0.000 0.425 11 D N 1.292 121.726 120.400 0.057 0.000 2.363 11 D HA 0.057 4.697 4.640 -0.001 0.000 0.240 11 D C 0.257 176.579 176.300 0.036 0.000 1.236 11 D CA -0.008 54.019 54.000 0.045 0.000 0.927 11 D CB 0.604 41.426 40.800 0.037 0.000 1.150 11 D HN 0.404 nan 8.370 nan 0.000 0.458 12 T N 0.366 114.938 114.554 0.030 0.000 2.866 12 T HA 0.360 4.710 4.350 -0.001 0.000 0.293 12 T C 1.367 176.078 174.700 0.018 0.000 1.005 12 T CA 0.767 62.879 62.100 0.021 0.000 1.162 12 T CB 0.330 69.210 68.868 0.019 0.000 0.968 12 T HN 0.605 nan 8.240 nan 0.000 0.530 13 G N 2.511 111.319 108.800 0.014 0.000 2.179 13 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.260 13 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.260 13 G C 0.491 175.406 174.900 0.024 0.000 0.977 13 G CA -0.117 44.993 45.100 0.016 0.000 0.641 13 G HN 1.153 nan 8.290 nan 0.000 0.533 14 G N -0.163 108.654 108.800 0.028 0.000 2.539 14 G HA2 0.698 4.657 3.960 -0.001 0.000 0.258 14 G HA3 0.698 4.657 3.960 -0.001 0.000 0.258 14 G C 0.244 175.172 174.900 0.048 0.000 1.202 14 G CA 1.081 46.205 45.100 0.040 0.000 0.851 14 G HN 1.769 nan 8.290 nan 0.000 0.556 15 S N -0.302 115.441 115.700 0.072 0.000 2.596 15 S HA 0.635 5.105 4.470 -0.001 0.000 0.270 15 S C -0.884 173.801 174.600 0.142 0.000 1.155 15 S CA -0.989 57.275 58.200 0.107 0.000 0.827 15 S CB 1.340 64.609 63.200 0.114 0.000 1.130 15 S HN 0.551 nan 8.310 nan 0.000 0.467 16 L N 1.310 122.661 121.223 0.212 0.000 2.325 16 L HA 0.830 5.170 4.340 -0.001 0.000 0.279 16 L C 0.176 177.163 176.870 0.196 0.000 1.054 16 L CA -0.797 54.165 54.840 0.204 0.000 0.804 16 L CB 1.449 43.658 42.059 0.249 0.000 1.200 16 L HN 0.987 nan 8.230 nan 0.000 0.436 17 A N 2.242 125.149 122.820 0.146 0.000 2.371 17 A HA 0.706 5.025 4.320 -0.001 0.000 0.311 17 A C -0.915 176.737 177.584 0.113 0.000 1.068 17 A CA -0.394 51.723 52.037 0.132 0.000 0.744 17 A CB 1.753 20.808 19.000 0.091 0.000 1.239 17 A HN 0.654 nan 8.150 nan 0.000 0.435 18 E N 1.537 121.810 120.200 0.122 0.000 2.621 18 E HA 0.489 4.839 4.350 -0.001 0.000 0.263 18 E C 0.726 177.302 176.600 -0.040 0.000 1.033 18 E CA 0.740 57.191 56.400 0.084 0.000 0.778 18 E CB 0.438 30.246 29.700 0.180 0.000 1.426 18 E HN 1.862 nan 8.360 nan 0.000 0.394 19 G N 2.978 111.738 108.800 -0.066 0.000 2.660 19 G HA2 -0.402 3.557 3.960 -0.001 0.000 0.321 19 G HA3 -0.402 3.557 3.960 -0.001 0.000 0.321 19 G C 1.022 175.845 174.900 -0.130 0.000 1.246 19 G CA 0.272 45.294 45.100 -0.130 0.000 1.000 19 G HN 0.956 nan 8.290 nan 0.000 0.550 20 G N -0.362 108.287 108.800 -0.252 0.000 2.848 20 G HA2 0.379 4.339 3.960 -0.001 0.000 0.208 20 G HA3 0.379 4.339 3.960 -0.001 0.000 0.208 20 G C 0.476 175.394 174.900 0.029 0.000 1.152 20 G CA 0.460 45.481 45.100 -0.131 0.000 0.789 20 G HN 0.624 nan 8.290 nan 0.000 0.531 21 Y N -0.094 120.254 120.300 0.081 0.000 2.326 21 Y HA 0.574 5.123 4.550 -0.001 0.000 0.337 21 Y C 0.110 176.094 175.900 0.140 0.000 1.023 21 Y CA -1.028 57.138 58.100 0.109 0.000 1.143 21 Y CB 1.386 39.893 38.460 0.078 0.000 1.183 21 Y HN -0.206 nan 8.280 nan 0.000 0.485 22 L N 4.526 125.972 121.223 0.371 0.000 2.410 22 L HA 0.385 4.725 4.340 -0.001 0.000 0.270 22 L C -1.313 175.800 176.870 0.405 0.000 0.983 22 L CA -0.730 54.309 54.840 0.331 0.000 0.822 22 L CB 2.034 44.264 42.059 0.285 0.000 1.285 22 L HN 0.550 nan 8.230 nan 0.000 0.409 23 F N 5.329 125.376 119.950 0.162 0.000 2.366 23 F HA 0.570 5.096 4.527 -0.001 0.000 0.366 23 F C -0.611 175.264 175.800 0.125 0.000 1.096 23 F CA -0.700 57.373 58.000 0.121 0.000 1.060 23 F CB 1.017 40.065 39.000 0.081 0.000 1.282 23 F HN 0.252 nan 8.300 nan 0.000 0.450 24 I N 6.976 127.480 120.570 -0.110 0.000 2.465 24 I HA 0.457 4.627 4.170 -0.001 0.000 0.291 24 I C -1.321 174.687 176.117 -0.181 0.000 1.014 24 I CA -1.142 60.122 61.300 -0.059 0.000 1.093 24 I CB 1.418 39.482 38.000 0.107 0.000 1.267 24 I HN 0.473 nan 8.210 nan 0.000 0.431 25 I N 7.712 128.200 120.570 -0.137 0.000 2.308 25 I HA 0.235 4.405 4.170 -0.001 0.000 0.293 25 I C -0.013 176.076 176.117 -0.047 0.000 1.078 25 I CA 0.364 61.593 61.300 -0.118 0.000 1.292 25 I CB 0.484 38.435 38.000 -0.082 0.000 1.423 25 I HN 0.600 nan 8.210 nan 0.000 0.493 26 Q N 5.348 125.122 119.800 -0.043 0.000 2.318 26 Q HA 0.263 4.603 4.340 -0.001 0.000 0.222 26 Q C 0.817 176.812 176.000 -0.008 0.000 1.003 26 Q CA -0.647 55.152 55.803 -0.007 0.000 0.936 26 Q CB 0.594 29.340 28.738 0.012 0.000 1.204 26 Q HN 0.562 nan 8.270 nan 0.000 0.524 27 N N 1.428 120.128 118.700 0.001 0.000 2.364 27 N HA -0.143 4.597 4.740 -0.001 0.000 0.183 27 N C 0.612 176.121 175.510 -0.002 0.000 1.022 27 N CA 1.133 54.184 53.050 0.002 0.000 0.883 27 N CB -0.044 38.445 38.487 0.004 0.000 0.965 27 N HN 0.603 nan 8.380 nan 0.000 0.438 28 D N -0.341 120.056 120.400 -0.006 0.000 2.328 28 D HA 0.057 4.697 4.640 -0.001 0.000 0.226 28 D C 0.457 176.744 176.300 -0.022 0.000 1.066 28 D CA -0.327 53.667 54.000 -0.011 0.000 0.861 28 D CB -0.519 40.275 40.800 -0.010 0.000 0.912 28 D HN 0.100 nan 8.370 nan 0.000 0.521 29 c N -0.566 118.018 118.600 -0.026 0.000 4.741 29 c HA -0.198 4.371 4.570 -0.001 0.000 0.252 29 c C 0.506 174.549 174.090 -0.079 0.000 1.314 29 c CA -0.034 56.272 56.329 -0.037 0.000 1.567 29 c CB -3.051 39.447 42.510 -0.020 0.000 1.662 29 c HN 0.667 nan 8.230 nan 0.000 0.684 30 N N 0.144 118.789 118.700 -0.092 0.000 2.499 30 N HA 0.491 5.231 4.740 -0.001 0.000 0.281 30 N C -0.443 174.952 175.510 -0.192 0.000 1.098 30 N CA -0.508 52.451 53.050 -0.152 0.000 0.979 30 N CB 0.512 38.923 38.487 -0.127 0.000 1.121 30 N HN 0.367 nan 8.380 nan 0.000 0.466 31 L N 5.193 126.238 121.223 -0.297 0.000 2.265 31 L HA 0.451 4.791 4.340 -0.001 0.000 0.289 31 L C -1.314 175.359 176.870 -0.328 0.000 1.033 31 L CA -0.408 54.213 54.840 -0.365 0.000 0.814 31 L CB 1.042 42.832 42.059 -0.449 0.000 1.203 31 L HN 0.197 nan 8.230 nan 0.000 0.423 32 V N 5.739 125.457 119.914 -0.326 0.000 2.638 32 V HA 0.415 4.535 4.120 -0.001 0.000 0.306 32 V C -0.633 175.351 176.094 -0.183 0.000 1.052 32 V CA -0.760 61.364 62.300 -0.293 0.000 0.885 32 V CB 1.810 33.312 31.823 -0.535 0.000 0.999 32 V HN 0.629 nan 8.190 nan 0.000 0.424 33 L N 5.462 126.753 121.223 0.113 0.000 2.260 33 L HA 0.568 4.908 4.340 -0.001 0.000 0.289 33 L C -1.139 175.699 176.870 -0.054 0.000 1.057 33 L CA 0.163 55.153 54.840 0.250 0.000 0.811 33 L CB 0.286 42.563 42.059 0.364 0.000 1.184 33 L HN 0.545 nan 8.230 nan 0.000 0.429 34 Y N 3.012 123.432 120.300 0.200 0.000 2.360 34 Y HA 0.398 4.948 4.550 0.001 0.000 0.337 34 Y C -0.011 175.999 175.900 0.185 0.000 1.039 34 Y CA -0.631 57.561 58.100 0.153 0.000 1.109 34 Y CB 1.368 39.901 38.460 0.122 0.000 1.201 34 Y HN 0.525 nan 8.280 nan 0.000 0.458 35 D N 3.230 123.827 120.400 0.328 0.000 2.460 35 D HA 0.154 4.793 4.640 -0.001 0.000 0.232 35 D C -0.693 175.769 176.300 0.270 0.000 1.079 35 D CA -0.438 53.762 54.000 0.333 0.000 0.864 35 D CB -0.155 40.776 40.800 0.217 0.000 1.048 35 D HN 0.715 nan 8.370 nan 0.000 0.523 36 N N 3.837 122.680 118.700 0.239 0.000 2.705 36 N HA -0.288 4.451 4.740 -0.001 0.000 0.255 36 N C -0.117 175.455 175.510 0.104 0.000 1.008 36 N CA 1.019 54.147 53.050 0.129 0.000 0.742 36 N CB -1.233 37.311 38.487 0.095 0.000 0.906 36 N HN 0.722 nan 8.380 nan 0.000 0.541 37 N N -2.805 115.957 118.700 0.102 0.000 2.965 37 N HA -0.288 4.451 4.740 -0.001 0.000 0.232 37 N C -0.044 175.555 175.510 0.150 0.000 0.913 37 N CA 0.973 54.015 53.050 -0.013 0.000 0.981 37 N CB -0.345 38.105 38.487 -0.062 0.000 1.077 37 N HN 0.534 nan 8.380 nan 0.000 0.589 38 R N 1.448 122.106 120.500 0.263 0.000 2.294 38 R HA 0.624 4.964 4.340 -0.001 0.000 0.319 38 R C -0.369 176.125 176.300 0.324 0.000 0.984 38 R CA -0.062 56.195 56.100 0.260 0.000 0.861 38 R CB 0.837 31.229 30.300 0.153 0.000 1.104 38 R HN 0.148 nan 8.270 nan 0.000 0.451 39 A N 3.881 126.856 122.820 0.259 0.000 2.454 39 A HA 0.196 4.515 4.320 -0.001 0.000 0.260 39 A C 0.957 178.547 177.584 0.009 0.000 1.106 39 A CA -0.283 51.747 52.037 -0.012 0.000 0.780 39 A CB 0.466 19.415 19.000 -0.085 0.000 1.044 39 A HN 0.783 nan 8.150 nan 0.000 0.498 40 V N -0.587 119.331 119.914 0.007 0.000 3.612 40 V HA 0.476 4.595 4.120 -0.001 0.000 0.268 40 V C 0.046 176.225 176.094 0.142 0.000 1.365 40 V CA 0.065 62.401 62.300 0.061 0.000 1.044 40 V CB -0.776 31.079 31.823 0.055 0.000 0.820 40 V HN 0.893 nan 8.190 nan 0.000 0.444 41 W N -0.134 121.107 121.300 -0.097 0.000 3.479 41 W HA 0.746 5.405 4.660 -0.001 0.000 0.304 41 W C -1.261 175.195 176.519 -0.106 0.000 1.243 41 W CA 0.118 57.423 57.345 -0.067 0.000 1.202 41 W CB 1.556 31.000 29.460 -0.026 0.000 1.346 41 W HN 0.178 nan 8.180 nan 0.000 0.539 42 A N 2.388 124.695 122.820 -0.854 0.000 2.549 42 A HA 0.501 4.820 4.320 -0.001 0.000 0.297 42 A C 0.422 177.199 177.584 -1.345 0.000 1.061 42 A CA 0.002 51.526 52.037 -0.855 0.000 0.690 42 A CB 1.378 20.095 19.000 -0.472 0.000 1.287 42 A HN 1.093 nan 8.150 nan 0.000 0.402 43 S N 0.809 115.850 115.700 -1.099 0.000 2.447 43 S HA 0.283 4.752 4.470 -0.001 0.000 0.233 43 S C 1.389 175.681 174.600 -0.514 0.000 1.006 43 S CA 1.147 58.767 58.200 -0.966 0.000 0.957 43 S CB -0.358 62.105 63.200 -1.230 0.000 0.773 43 S HN 2.774 nan 8.310 nan 0.000 0.507 44 G N 1.380 109.930 108.800 -0.417 0.000 2.256 44 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.272 44 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.272 44 G C 0.389 175.198 174.900 -0.151 0.000 1.076 44 G CA 0.550 45.506 45.100 -0.241 0.000 0.882 44 G HN 1.131 nan 8.290 nan 0.000 0.497 45 T N -2.639 111.817 114.554 -0.165 0.000 3.129 45 T HA 0.161 4.510 4.350 -0.001 0.000 0.267 45 T C 1.787 176.443 174.700 -0.073 0.000 1.018 45 T CA 0.745 62.791 62.100 -0.091 0.000 0.903 45 T CB -0.173 68.647 68.868 -0.080 0.000 1.067 45 T HN 0.665 nan 8.240 nan 0.000 0.549 46 N N 2.105 120.754 118.700 -0.085 0.000 2.132 46 N HA -0.068 4.671 4.740 -0.001 0.000 0.191 46 N C 1.448 176.937 175.510 -0.035 0.000 1.015 46 N CA 1.180 54.195 53.050 -0.058 0.000 0.864 46 N CB -0.815 37.638 38.487 -0.057 0.000 1.006 46 N HN 0.409 nan 8.380 nan 0.000 0.430 47 G N -0.345 108.436 108.800 -0.033 0.000 3.101 47 G HA2 0.331 4.290 3.960 -0.001 0.000 0.272 47 G HA3 0.331 4.290 3.960 -0.001 0.000 0.272 47 G C -0.059 174.833 174.900 -0.013 0.000 0.801 47 G CA -0.361 44.727 45.100 -0.020 0.000 1.978 47 G HN 0.330 nan 8.290 nan 0.000 0.591 48 K N 0.236 120.629 120.400 -0.011 0.000 1.694 48 K HA 0.759 5.079 4.320 -0.001 0.000 0.294 48 K C 0.697 177.297 176.600 0.000 0.000 0.847 48 K CA 0.339 56.624 56.287 -0.003 0.000 0.439 48 K CB -0.143 32.356 32.500 -0.001 0.000 3.046 48 K HN 0.294 nan 8.250 nan 0.000 1.079 49 A N 0.007 122.831 122.820 0.006 0.000 3.033 49 A HA 0.710 5.030 4.320 -0.001 0.000 0.223 49 A C -0.484 177.105 177.584 0.008 0.000 1.797 49 A CA 0.518 52.561 52.037 0.009 0.000 0.856 49 A CB -0.267 18.744 19.000 0.017 0.000 1.798 49 A HN 0.695 nan 8.150 nan 0.000 0.629 50 S N -4.034 111.673 115.700 0.012 0.000 2.720 50 S HA 0.607 5.076 4.470 -0.001 0.000 0.287 50 S C 0.395 175.007 174.600 0.019 0.000 1.168 50 S CA 0.078 58.285 58.200 0.011 0.000 0.832 50 S CB 0.882 64.087 63.200 0.009 0.000 1.166 50 S HN 2.561 nan 8.310 nan 0.000 0.493 51 G N -0.435 108.376 108.800 0.018 0.000 2.221 51 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.265 51 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.265 51 G C 0.275 175.196 174.900 0.035 0.000 1.041 51 G CA -0.043 45.071 45.100 0.024 0.000 0.807 51 G HN 0.982 nan 8.290 nan 0.000 0.502 52 c N -0.202 118.418 118.600 0.033 0.000 2.644 52 c HA 0.592 5.162 4.570 -0.001 0.000 0.417 52 c C 1.222 175.344 174.090 0.054 0.000 1.304 52 c CA 0.082 56.440 56.329 0.048 0.000 2.035 52 c CB 0.385 42.911 42.510 0.026 0.000 2.673 52 c HN 1.082 nan 8.230 nan 0.000 0.602 53 V N 3.077 123.047 119.914 0.092 0.000 2.960 53 V HA 0.800 4.919 4.120 -0.001 0.000 0.315 53 V C -0.887 175.284 176.094 0.128 0.000 1.087 53 V CA -0.906 61.452 62.300 0.097 0.000 0.982 53 V CB 1.780 33.662 31.823 0.098 0.000 1.039 53 V HN 0.626 nan 8.190 nan 0.000 0.437 54 L N 2.710 124.000 121.223 0.111 0.000 2.298 54 L HA 0.614 4.954 4.340 -0.001 0.000 0.284 54 L C -0.173 176.794 176.870 0.162 0.000 1.013 54 L CA -0.148 54.769 54.840 0.127 0.000 0.824 54 L CB 1.080 43.184 42.059 0.075 0.000 1.221 54 L HN 0.791 nan 8.230 nan 0.000 0.418 55 K N 5.309 125.834 120.400 0.209 0.000 2.265 55 K HA 0.415 4.734 4.320 -0.001 0.000 0.267 55 K C -0.819 175.872 176.600 0.152 0.000 0.994 55 K CA -0.825 55.577 56.287 0.192 0.000 0.860 55 K CB 1.859 34.513 32.500 0.257 0.000 1.099 55 K HN 0.527 nan 8.250 nan 0.000 0.448 56 M N 3.881 123.564 119.600 0.138 0.000 2.094 56 M HA 0.094 4.573 4.480 -0.001 0.000 0.348 56 M C -0.616 175.740 176.300 0.093 0.000 1.267 56 M CA 0.312 55.680 55.300 0.113 0.000 1.125 56 M CB 0.417 33.114 32.600 0.161 0.000 1.527 56 M HN 0.413 nan 8.290 nan 0.000 0.447 57 Q N 2.645 122.473 119.800 0.047 0.000 2.260 57 Q HA 0.301 4.640 4.340 -0.001 0.000 0.238 57 Q C 0.557 176.587 176.000 0.050 0.000 0.948 57 Q CA -0.683 55.142 55.803 0.037 0.000 0.895 57 Q CB 0.842 29.594 28.738 0.023 0.000 1.218 57 Q HN 0.629 nan 8.270 nan 0.000 0.470 58 N N 1.516 120.263 118.700 0.077 0.000 2.520 58 N HA -0.127 4.612 4.740 -0.001 0.000 0.185 58 N C 0.442 176.061 175.510 0.183 0.000 1.068 58 N CA 0.830 53.978 53.050 0.163 0.000 0.911 58 N CB 0.093 38.641 38.487 0.102 0.000 0.961 58 N HN 0.610 nan 8.380 nan 0.000 0.446 59 D N -0.719 119.693 120.400 0.020 0.000 2.328 59 D HA 0.075 4.715 4.640 -0.001 0.000 0.221 59 D C 1.223 177.319 176.300 -0.339 0.000 1.072 59 D CA 0.391 54.359 54.000 -0.054 0.000 0.850 59 D CB -0.156 40.617 40.800 -0.046 0.000 0.922 59 D HN 0.197 nan 8.370 nan 0.000 0.516 60 G N 0.287 108.680 108.800 -0.678 0.000 2.176 60 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.253 60 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.253 60 G C 0.146 174.732 174.900 -0.525 0.000 0.979 60 G CA -0.105 44.310 45.100 -1.141 0.000 0.641 60 G HN 0.449 nan 8.290 nan 0.000 0.530 61 N N 0.219 118.721 118.700 -0.330 0.000 2.514 61 N HA 0.487 5.226 4.740 -0.001 0.000 0.277 61 N C -0.371 175.013 175.510 -0.210 0.000 1.126 61 N CA -0.243 52.645 53.050 -0.270 0.000 0.978 61 N CB 1.310 39.677 38.487 -0.200 0.000 1.106 61 N HN 0.305 nan 8.380 nan 0.000 0.461 62 L N 4.090 125.149 121.223 -0.273 0.000 2.272 62 L HA 0.490 4.830 4.340 -0.001 0.000 0.289 62 L C -1.093 175.731 176.870 -0.076 0.000 1.032 62 L CA -0.454 54.306 54.840 -0.135 0.000 0.810 62 L CB 1.195 43.146 42.059 -0.181 0.000 1.205 62 L HN 0.184 nan 8.230 nan 0.000 0.422 63 V N 6.130 126.062 119.914 0.030 0.000 2.760 63 V HA 0.460 4.580 4.120 -0.001 0.000 0.309 63 V C -0.124 175.985 176.094 0.025 0.000 1.077 63 V CA -0.657 61.614 62.300 -0.049 0.000 0.910 63 V CB 1.926 33.580 31.823 -0.280 0.000 1.008 63 V HN 0.568 nan 8.190 nan 0.000 0.424 64 I N 4.277 124.879 120.570 0.053 0.000 2.325 64 I HA 0.403 4.573 4.170 -0.001 0.000 0.291 64 I C -1.019 175.020 176.117 -0.129 0.000 1.019 64 I CA -0.248 61.075 61.300 0.038 0.000 1.302 64 I CB 0.669 38.719 38.000 0.082 0.000 1.401 64 I HN 0.516 nan 8.210 nan 0.000 0.485 65 Y N 3.827 124.162 120.300 0.058 0.000 2.377 65 Y HA 0.301 4.850 4.550 -0.001 0.000 0.339 65 Y C 0.490 176.407 175.900 0.029 0.000 1.011 65 Y CA -0.515 57.608 58.100 0.039 0.000 1.093 65 Y CB 2.081 40.558 38.460 0.028 0.000 1.201 65 Y HN 0.421 nan 8.280 nan 0.000 0.455 66 S N 3.085 118.892 115.700 0.178 0.000 2.512 66 S HA 0.543 5.013 4.470 -0.001 0.000 0.291 66 S C 0.631 175.298 174.600 0.111 0.000 1.151 66 S CA 0.273 58.539 58.200 0.111 0.000 1.120 66 S CB -0.763 62.477 63.200 0.066 0.000 1.029 66 S HN 1.177 nan 8.310 nan 0.000 0.485 67 G N 4.079 112.937 108.800 0.097 0.000 2.574 67 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.301 67 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.301 67 G C 1.081 176.026 174.900 0.075 0.000 1.166 67 G CA 0.757 45.894 45.100 0.063 0.000 0.971 67 G HN 1.649 nan 8.290 nan 0.000 0.542 68 S N 0.238 115.982 115.700 0.072 0.000 2.556 68 S HA 0.319 4.788 4.470 -0.001 0.000 0.216 68 S C 0.993 175.709 174.600 0.193 0.000 0.970 68 S CA 1.040 59.287 58.200 0.078 0.000 0.912 68 S CB 0.307 63.526 63.200 0.032 0.000 0.790 68 S HN 0.813 nan 8.310 nan 0.000 0.504 69 R N 1.701 122.316 120.500 0.191 0.000 2.229 69 R HA 0.620 4.960 4.340 -0.001 0.000 0.328 69 R C -0.452 175.926 176.300 0.130 0.000 1.009 69 R CA -0.314 55.873 56.100 0.145 0.000 0.864 69 R CB 0.755 31.101 30.300 0.076 0.000 1.085 69 R HN 0.280 nan 8.270 nan 0.000 0.453 70 A N 5.580 128.406 122.820 0.010 0.000 2.409 70 A HA 0.202 4.521 4.320 -0.001 0.000 0.262 70 A C 0.749 178.265 177.584 -0.113 0.000 1.113 70 A CA -0.453 51.435 52.037 -0.249 0.000 0.790 70 A CB 0.313 19.112 19.000 -0.335 0.000 1.046 70 A HN 0.781 nan 8.150 nan 0.000 0.496 71 I N 0.191 120.709 120.570 -0.086 0.000 3.616 71 I HA 0.183 4.352 4.170 -0.001 0.000 0.296 71 I C 0.169 176.353 176.117 0.113 0.000 1.226 71 I CA 0.751 62.062 61.300 0.017 0.000 1.394 71 I CB -0.516 37.506 38.000 0.036 0.000 1.171 71 I HN 0.847 nan 8.210 nan 0.000 0.442 72 W N 0.733 121.941 121.300 -0.153 0.000 3.419 72 W HA 0.615 5.275 4.660 0.000 0.000 0.298 72 W C -1.792 174.628 176.519 -0.166 0.000 1.260 72 W CA -0.604 56.669 57.345 -0.119 0.000 1.199 72 W CB 1.195 30.611 29.460 -0.073 0.000 1.349 72 W HN -0.100 nan 8.180 nan 0.000 0.557 73 A N 2.237 124.500 122.820 -0.929 0.000 2.515 73 A HA 0.509 4.828 4.320 -0.001 0.000 0.298 73 A C 0.462 177.139 177.584 -1.511 0.000 1.059 73 A CA -0.011 51.452 52.037 -0.958 0.000 0.698 73 A CB 1.473 20.157 19.000 -0.527 0.000 1.289 73 A HN 1.129 nan 8.150 nan 0.000 0.404 74 S N 0.995 115.943 115.700 -1.254 0.000 2.474 74 S HA -0.093 4.377 4.470 -0.001 0.000 0.235 74 S C 0.570 174.816 174.600 -0.590 0.000 0.997 74 S CA 1.073 58.615 58.200 -1.097 0.000 0.949 74 S CB -0.826 61.572 63.200 -1.337 0.000 0.766 74 S HN 1.002 nan 8.310 nan 0.000 0.517 75 N N 1.132 119.542 118.700 -0.484 0.000 2.738 75 N HA -0.125 4.615 4.740 -0.001 0.000 0.249 75 N C -0.466 174.924 175.510 -0.200 0.000 1.047 75 N CA 0.739 53.618 53.050 -0.286 0.000 0.707 75 N CB -1.594 36.762 38.487 -0.219 0.000 0.937 75 N HN 0.761 nan 8.380 nan 0.000 0.545 76 T N -3.262 111.149 114.554 -0.238 0.000 3.374 76 T HA 0.183 4.533 4.350 -0.001 0.000 0.267 76 T C -0.096 174.486 174.700 -0.197 0.000 0.996 76 T CA -0.706 61.288 62.100 -0.178 0.000 0.977 76 T CB 0.072 68.831 68.868 -0.182 0.000 1.149 76 T HN 0.327 nan 8.240 nan 0.000 0.517 77 N N 2.547 121.148 118.700 -0.165 0.000 2.454 77 N HA 0.234 4.973 4.740 -0.001 0.000 0.260 77 N C 0.313 175.766 175.510 -0.095 0.000 1.218 77 N CA -0.144 52.823 53.050 -0.137 0.000 0.904 77 N CB 0.470 38.895 38.487 -0.103 0.000 1.065 77 N HN 0.683 nan 8.380 nan 0.000 0.462 78 R N 1.240 121.689 120.500 -0.084 0.000 3.006 78 R HA 0.264 4.604 4.340 -0.001 0.000 0.261 78 R C -0.851 175.472 176.300 0.038 0.000 1.113 78 R CA -1.047 55.047 56.100 -0.010 0.000 0.973 78 R CB 0.042 30.356 30.300 0.023 0.000 1.341 78 R HN 0.548 nan 8.270 nan 0.000 0.437 79 Q N 1.774 121.624 119.800 0.082 0.000 2.428 79 Q HA 0.056 4.395 4.340 -0.001 0.000 0.276 79 Q C -0.839 175.258 176.000 0.163 0.000 1.059 79 Q CA 0.160 56.020 55.803 0.095 0.000 0.923 79 Q CB 0.060 28.845 28.738 0.080 0.000 1.283 79 Q HN 0.377 nan 8.270 nan 0.000 0.447 80 N N 0.693 119.465 118.700 0.121 0.000 2.468 80 N HA 0.331 5.071 4.740 -0.001 0.000 0.265 80 N C -0.055 175.532 175.510 0.129 0.000 1.199 80 N CA 0.878 54.016 53.050 0.147 0.000 0.928 80 N CB 0.968 39.505 38.487 0.082 0.000 1.059 80 N HN 0.789 nan 8.380 nan 0.000 0.467 81 G N 1.395 110.292 108.800 0.162 0.000 2.578 81 G HA2 0.178 4.137 3.960 -0.001 0.000 0.302 81 G HA3 0.178 4.137 3.960 -0.001 0.000 0.302 81 G C -1.324 173.443 174.900 -0.222 0.000 1.243 81 G CA -0.614 44.428 45.100 -0.096 0.000 0.843 81 G HN 0.437 nan 8.290 nan 0.000 0.486 82 N N 0.413 118.854 118.700 -0.432 0.000 2.424 82 N HA 0.568 5.308 4.740 -0.001 0.000 0.271 82 N C -1.613 173.605 175.510 -0.487 0.000 0.985 82 N CA 0.024 52.911 53.050 -0.272 0.000 0.921 82 N CB 1.568 40.001 38.487 -0.091 0.000 1.149 82 N HN 0.397 nan 8.380 nan 0.000 0.492 83 Y N 0.987 121.370 120.300 0.138 0.000 2.576 83 Y HA 0.483 5.033 4.550 -0.001 0.000 0.346 83 Y C -0.415 175.626 175.900 0.235 0.000 1.018 83 Y CA -1.189 56.984 58.100 0.122 0.000 1.050 83 Y CB 1.501 39.991 38.460 0.049 0.000 1.280 83 Y HN 0.428 nan 8.280 nan 0.000 0.474 84 Y N 0.001 120.472 120.300 0.285 0.000 2.513 84 Y HA 0.719 5.269 4.550 -0.001 0.000 0.340 84 Y C -2.062 173.963 175.900 0.208 0.000 1.055 84 Y CA -1.646 56.587 58.100 0.221 0.000 1.020 84 Y CB 1.095 39.660 38.460 0.174 0.000 1.301 84 Y HN 0.568 nan 8.280 nan 0.000 0.453 85 L N 5.228 126.620 121.223 0.282 0.000 2.289 85 L HA 0.688 5.028 4.340 -0.001 0.000 0.285 85 L C -1.140 175.887 176.870 0.262 0.000 1.049 85 L CA -0.629 54.319 54.840 0.180 0.000 0.804 85 L CB 0.958 43.116 42.059 0.166 0.000 1.195 85 L HN 0.861 nan 8.230 nan 0.000 0.428 86 I N 5.074 125.760 120.570 0.194 0.000 2.582 86 I HA 0.351 4.521 4.170 -0.001 0.000 0.292 86 I C -1.540 174.605 176.117 0.047 0.000 1.066 86 I CA -1.054 60.377 61.300 0.218 0.000 1.053 86 I CB 1.937 40.188 38.000 0.419 0.000 1.241 86 I HN 0.636 nan 8.210 nan 0.000 0.421 87 L N 7.767 129.014 121.223 0.040 0.000 2.282 87 L HA 0.414 4.754 4.340 -0.001 0.000 0.287 87 L C -0.336 176.572 176.870 0.063 0.000 1.075 87 L CA 0.289 55.120 54.840 -0.014 0.000 0.839 87 L CB 0.663 42.741 42.059 0.031 0.000 1.219 87 L HN 0.594 nan 8.230 nan 0.000 0.434 88 Q N 3.535 123.359 119.800 0.040 0.000 2.317 88 Q HA 0.287 4.626 4.340 -0.001 0.000 0.229 88 Q C 0.724 176.801 176.000 0.129 0.000 0.984 88 Q CA -0.544 55.310 55.803 0.084 0.000 0.911 88 Q CB 0.933 29.713 28.738 0.070 0.000 1.217 88 Q HN 0.543 nan 8.270 nan 0.000 0.501 89 R N 0.921 121.500 120.500 0.132 0.000 2.159 89 R HA -0.149 4.190 4.340 -0.001 0.000 0.237 89 R C 1.021 177.457 176.300 0.228 0.000 1.131 89 R CA 1.512 57.717 56.100 0.175 0.000 0.982 89 R CB -0.089 30.270 30.300 0.099 0.000 0.868 89 R HN 0.699 nan 8.270 nan 0.000 0.453 90 D N -0.381 120.089 120.400 0.117 0.000 2.336 90 D HA -0.084 4.556 4.640 -0.001 0.000 0.229 90 D C 0.586 176.853 176.300 -0.055 0.000 1.061 90 D CA 0.008 54.045 54.000 0.062 0.000 0.875 90 D CB -0.035 40.779 40.800 0.024 0.000 0.904 90 D HN 0.091 nan 8.370 nan 0.000 0.525 91 R N -1.619 118.801 120.500 -0.133 0.000 3.840 91 R HA -0.183 4.157 4.340 -0.001 0.000 0.464 91 R C -0.489 175.603 176.300 -0.347 0.000 0.986 91 R CA 0.613 56.410 56.100 -0.506 0.000 1.305 91 R CB -1.886 27.913 30.300 -0.834 0.000 1.950 91 R HN 0.209 nan 8.270 nan 0.000 0.526 92 N N 0.307 118.865 118.700 -0.237 0.000 2.529 92 N HA 0.261 5.001 4.740 -0.001 0.000 0.278 92 N C -0.789 174.522 175.510 -0.331 0.000 1.146 92 N CA 0.032 52.907 53.050 -0.292 0.000 0.980 92 N CB 1.274 39.624 38.487 -0.228 0.000 1.124 92 N HN 0.081 nan 8.380 nan 0.000 0.458 93 V N 3.235 122.849 119.914 -0.500 0.000 2.347 93 V HA 0.470 4.590 4.120 -0.001 0.000 0.280 93 V C -0.213 175.588 176.094 -0.488 0.000 1.021 93 V CA -0.693 61.279 62.300 -0.547 0.000 0.847 93 V CB 1.272 32.530 31.823 -0.942 0.000 0.990 93 V HN 0.341 nan 8.190 nan 0.000 0.444 94 V N 5.841 125.561 119.914 -0.323 0.000 2.789 94 V HA 0.537 4.657 4.120 -0.001 0.000 0.311 94 V C -0.350 175.568 176.094 -0.294 0.000 1.073 94 V CA -0.607 61.456 62.300 -0.395 0.000 0.921 94 V CB 2.361 33.813 31.823 -0.619 0.000 1.009 94 V HN 0.686 nan 8.190 nan 0.000 0.426 95 I N 3.918 124.358 120.570 -0.216 0.000 2.331 95 I HA 0.446 4.616 4.170 -0.001 0.000 0.292 95 I C -1.083 174.797 176.117 -0.395 0.000 0.998 95 I CA -0.390 60.799 61.300 -0.184 0.000 1.267 95 I CB 0.861 38.857 38.000 -0.006 0.000 1.386 95 I HN 0.502 nan 8.210 nan 0.000 0.476 96 Y N 3.850 123.939 120.300 -0.351 0.000 2.409 96 Y HA 0.267 4.817 4.550 -0.001 0.000 0.339 96 Y C 0.295 176.091 175.900 -0.173 0.000 1.033 96 Y CA -1.047 56.836 58.100 -0.360 0.000 1.094 96 Y CB 1.210 39.242 38.460 -0.712 0.000 1.210 96 Y HN 0.607 nan 8.280 nan 0.000 0.456 97 D N -0.453 120.047 120.400 0.167 0.000 2.440 97 D HA 0.038 4.678 4.640 -0.001 0.000 0.269 97 D C 0.614 176.918 176.300 0.007 0.000 1.249 97 D CA -0.295 53.755 54.000 0.084 0.000 1.055 97 D CB 0.366 41.237 40.800 0.119 0.000 1.104 97 D HN 0.427 nan 8.370 nan 0.000 0.561 98 N N -1.454 117.182 118.700 -0.106 0.000 2.289 98 N HA -0.104 4.635 4.740 -0.001 0.000 0.184 98 N C 0.629 176.148 175.510 0.015 0.000 1.016 98 N CA 0.866 53.892 53.050 -0.040 0.000 0.872 98 N CB 0.007 38.435 38.487 -0.099 0.000 0.973 98 N HN 0.298 nan 8.380 nan 0.000 0.433 99 S N 0.119 115.832 115.700 0.021 0.000 2.622 99 S HA 0.164 4.634 4.470 -0.001 0.000 0.236 99 S C 0.113 174.740 174.600 0.045 0.000 0.956 99 S CA -0.429 57.789 58.200 0.029 0.000 0.971 99 S CB -0.136 63.080 63.200 0.026 0.000 0.782 99 S HN 0.321 nan 8.310 nan 0.000 0.468 100 N N 2.657 121.394 118.700 0.061 0.000 2.725 100 N HA -0.139 4.601 4.740 -0.001 0.000 0.249 100 N C -1.264 174.339 175.510 0.155 0.000 1.103 100 N CA 0.474 53.540 53.050 0.027 0.000 0.707 100 N CB -1.107 37.337 38.487 -0.072 0.000 1.043 100 N HN 0.510 nan 8.380 nan 0.000 0.553 101 N N 0.554 119.379 118.700 0.207 0.000 2.479 101 N HA 0.362 5.102 4.740 -0.001 0.000 0.285 101 N C 0.125 175.776 175.510 0.235 0.000 1.075 101 N CA -0.134 53.040 53.050 0.207 0.000 0.967 101 N CB 1.352 39.908 38.487 0.115 0.000 1.137 101 N HN 0.205 nan 8.380 nan 0.000 0.472 102 A N 2.086 124.977 122.820 0.118 0.000 2.404 102 A HA 0.261 4.581 4.320 -0.001 0.000 0.273 102 A C 1.308 178.843 177.584 -0.082 0.000 1.144 102 A CA -0.430 51.495 52.037 -0.187 0.000 0.806 102 A CB -0.524 18.328 19.000 -0.247 0.000 1.080 102 A HN 0.833 nan 8.150 nan 0.000 0.509 103 I N -1.067 119.460 120.570 -0.073 0.000 4.070 103 I HA 0.540 4.710 4.170 -0.001 0.000 0.328 103 I C 0.058 176.230 176.117 0.092 0.000 1.298 103 I CA -0.365 60.947 61.300 0.020 0.000 1.173 103 I CB 0.288 38.317 38.000 0.047 0.000 1.051 103 I HN 0.580 nan 8.210 nan 0.000 0.409 104 W N 1.385 122.560 121.300 -0.208 0.000 3.571 104 W HA 0.709 5.368 4.660 -0.001 0.000 0.294 104 W C -1.881 174.431 176.519 -0.346 0.000 1.257 104 W CA -0.448 56.771 57.345 -0.211 0.000 1.206 104 W CB 1.634 30.996 29.460 -0.163 0.000 1.325 104 W HN 0.055 nan 8.180 nan 0.000 0.546 105 A N 1.855 123.923 122.820 -1.253 0.000 2.594 105 A HA 0.527 4.846 4.320 -0.001 0.000 0.295 105 A C 0.369 176.789 177.584 -1.940 0.000 1.071 105 A CA 0.009 51.198 52.037 -1.412 0.000 0.685 105 A CB 1.185 19.544 19.000 -1.069 0.000 1.285 105 A HN 0.948 nan 8.150 nan 0.000 0.405 106 T N -1.511 112.107 114.554 -1.560 0.000 3.023 106 T HA 0.062 4.411 4.350 -0.001 0.000 0.266 106 T C 0.565 174.819 174.700 -0.743 0.000 1.093 106 T CA 1.387 62.687 62.100 -1.333 0.000 1.129 106 T CB -0.461 67.518 68.868 -1.481 0.000 0.899 106 T HN 1.104 nan 8.240 nan 0.000 0.491 107 H N 1.176 119.946 119.070 -0.501 0.000 2.826 107 H HA -0.115 4.440 4.556 -0.001 0.000 0.306 107 H C 0.586 175.783 175.328 -0.217 0.000 1.235 107 H CA 1.112 56.983 56.048 -0.295 0.000 1.150 107 H CB -2.596 27.036 29.762 -0.216 0.000 1.409 107 H HN 0.729 nan 8.280 nan 0.000 0.420 108 T N -2.353 112.074 114.554 -0.213 0.000 3.176 108 T HA 0.034 4.383 4.350 -0.001 0.000 0.263 108 T C 0.900 175.502 174.700 -0.165 0.000 1.021 108 T CA -0.278 61.726 62.100 -0.159 0.000 0.905 108 T CB 0.525 69.267 68.868 -0.210 0.000 1.057 108 T HN 0.507 nan 8.240 nan 0.000 0.558 109 N N 2.272 120.887 118.700 -0.141 0.000 2.416 109 N HA 0.214 4.954 4.740 -0.001 0.000 0.246 109 N C 0.244 175.710 175.510 -0.072 0.000 1.260 109 N CA -0.269 52.713 53.050 -0.114 0.000 0.897 109 N CB 1.297 39.736 38.487 -0.080 0.000 1.110 109 N HN 0.303 nan 8.380 nan 0.000 0.439 110 V N 0.000 119.882 119.914 -0.054 0.000 2.409 110 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 110 V CA 0.000 62.290 62.300 -0.017 0.000 1.235 110 V CB 0.000 31.825 31.823 0.003 0.000 1.184 110 V HN 0.000 nan 8.190 nan 0.000 0.556