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 1jqy_1_O DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.006 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 P HA 0.249 nan 4.420 nan 0.000 0.269 2 P C -0.301 177.002 177.300 0.006 0.000 1.217 2 P CA 0.174 63.277 63.100 0.006 0.000 0.783 2 P CB 0.519 32.228 31.700 0.013 0.000 0.898 3 Q N -0.600 119.201 119.800 0.001 0.000 2.246 3 Q HA 0.119 4.459 4.340 0.000 0.000 0.222 3 Q C 0.396 176.395 176.000 -0.003 0.000 0.851 3 Q CA 0.418 56.221 55.803 -0.000 0.000 0.945 3 Q CB 0.692 29.429 28.738 -0.003 0.000 1.122 3 Q HN 0.720 nan 8.270 nan 0.000 0.508 4 T N -3.432 111.120 114.554 -0.003 0.000 2.841 4 T HA 0.421 4.771 4.350 0.000 0.000 0.296 4 T C 0.673 175.368 174.700 -0.008 0.000 1.166 4 T CA -0.812 61.284 62.100 -0.008 0.000 1.007 4 T CB 1.268 70.129 68.868 -0.011 0.000 1.253 4 T HN 0.022 nan 8.240 nan 0.000 0.511 5 I N 0.545 121.105 120.570 -0.017 0.000 2.193 5 I HA -0.121 4.049 4.170 0.000 0.000 0.240 5 I C 2.313 178.415 176.117 -0.024 0.000 1.084 5 I CA 1.608 62.893 61.300 -0.025 0.000 1.365 5 I CB -0.331 37.645 38.000 -0.039 0.000 1.064 5 I HN 0.864 nan 8.210 nan 0.000 0.410 6 T N 1.771 116.310 114.554 -0.025 0.000 2.665 6 T HA -0.250 4.101 4.350 0.000 0.000 0.268 6 T C 1.603 176.296 174.700 -0.012 0.000 1.035 6 T CA 2.012 64.098 62.100 -0.023 0.000 1.151 6 T CB -0.542 68.310 68.868 -0.025 0.000 0.862 6 T HN 0.625 nan 8.240 nan 0.000 0.438 7 E N 1.827 122.022 120.200 -0.008 0.000 2.012 7 E HA -0.160 4.190 4.350 0.000 0.000 0.197 7 E C 2.376 178.981 176.600 0.008 0.000 1.007 7 E CA 1.238 57.635 56.400 -0.004 0.000 0.816 7 E CB -0.930 28.766 29.700 -0.007 0.000 0.762 7 E HN 0.421 nan 8.360 nan 0.000 0.451 8 L N 1.199 122.436 121.223 0.023 0.000 1.991 8 L HA -0.290 4.050 4.340 0.000 0.000 0.221 8 L C 2.849 179.795 176.870 0.126 0.000 1.079 8 L CA 2.385 57.267 54.840 0.069 0.000 0.778 8 L CB -0.613 41.488 42.059 0.070 0.000 0.893 8 L HN 0.527 nan 8.230 nan 0.000 0.437 9 c N -0.067 118.572 118.600 0.065 0.000 2.391 9 c HA -0.212 4.358 4.570 0.000 0.000 0.276 9 c C 3.248 177.401 174.090 0.105 0.000 1.217 9 c CA 1.605 57.965 56.329 0.051 0.000 1.766 9 c CB -1.137 41.348 42.510 -0.041 0.000 2.046 9 c HN 0.844 nan 8.230 nan 0.000 0.475 10 S N -0.580 115.147 115.700 0.046 0.000 2.607 10 S HA 0.015 4.485 4.470 0.000 0.000 0.224 10 S C 1.246 175.845 174.600 -0.001 0.000 0.969 10 S CA 0.907 59.122 58.200 0.025 0.000 0.927 10 S CB -0.757 62.444 63.200 0.002 0.000 0.772 10 S HN 0.799 nan 8.310 nan 0.000 0.533 11 E N -0.193 119.979 120.200 -0.046 0.000 2.489 11 E HA 0.132 4.482 4.350 0.000 0.000 0.193 11 E C -0.868 175.479 176.600 -0.423 0.000 1.057 11 E CA 0.159 56.416 56.400 -0.238 0.000 0.866 11 E CB 0.181 29.670 29.700 -0.352 0.000 0.916 11 E HN 0.675 nan 8.360 nan 0.000 0.500 12 Y N -0.172 120.144 120.300 0.026 0.000 2.485 12 Y HA 0.353 4.903 4.550 0.000 0.000 0.345 12 Y C 0.666 176.619 175.900 0.089 0.000 0.998 12 Y CA -1.225 56.922 58.100 0.079 0.000 1.059 12 Y CB 0.972 39.483 38.460 0.085 0.000 1.234 12 Y HN -0.261 nan 8.280 nan 0.000 0.461 13 R N 0.847 121.523 120.500 0.292 0.000 2.577 13 R HA 0.166 4.506 4.340 0.000 0.000 0.269 13 R C 0.040 176.505 176.300 0.276 0.000 1.084 13 R CA -0.287 55.942 56.100 0.216 0.000 1.163 13 R CB 0.150 30.547 30.300 0.162 0.000 1.100 13 R HN 0.930 nan 8.270 nan 0.000 0.547 14 N N -1.609 117.211 118.700 0.199 0.000 2.741 14 N HA -0.204 4.536 4.740 0.000 0.000 0.251 14 N C -0.656 174.990 175.510 0.226 0.000 1.112 14 N CA 1.495 54.674 53.050 0.215 0.000 0.750 14 N CB -1.218 37.419 38.487 0.251 0.000 1.119 14 N HN 0.775 nan 8.380 nan 0.000 0.561 15 T N -2.736 111.898 114.554 0.134 0.000 2.945 15 T HA 0.613 4.963 4.350 0.000 0.000 0.286 15 T C -0.383 174.336 174.700 0.031 0.000 1.025 15 T CA -0.836 61.275 62.100 0.018 0.000 1.039 15 T CB 2.861 71.638 68.868 -0.152 0.000 1.068 15 T HN 0.283 nan 8.240 nan 0.000 0.497 16 Q N 1.143 120.960 119.800 0.027 0.000 2.377 16 Q HA 0.493 4.833 4.340 0.000 0.000 0.279 16 Q C -1.861 174.151 176.000 0.020 0.000 1.049 16 Q CA -1.062 54.751 55.803 0.016 0.000 0.825 16 Q CB 1.942 30.705 28.738 0.040 0.000 1.401 16 Q HN 0.644 nan 8.270 nan 0.000 0.404 17 I N 3.431 123.962 120.570 -0.065 0.000 2.331 17 I HA 0.301 4.471 4.170 0.000 0.000 0.292 17 I C -0.962 175.088 176.117 -0.112 0.000 0.998 17 I CA -0.438 60.831 61.300 -0.051 0.000 1.267 17 I CB 0.437 38.399 38.000 -0.064 0.000 1.386 17 I HN 0.647 nan 8.210 nan 0.000 0.476 18 Y N 3.676 123.934 120.300 -0.070 0.000 2.331 18 Y HA 0.262 4.812 4.550 0.000 0.000 0.338 18 Y C 0.819 176.669 175.900 -0.083 0.000 0.992 18 Y CA -0.509 57.572 58.100 -0.033 0.000 1.121 18 Y CB 1.698 40.180 38.460 0.037 0.000 1.184 18 Y HN 0.381 nan 8.280 nan 0.000 0.469 19 T N 5.815 120.392 114.554 0.039 0.000 3.151 19 T HA 0.212 4.562 4.350 0.000 0.000 0.332 19 T C 1.365 176.038 174.700 -0.043 0.000 1.245 19 T CA -0.140 61.948 62.100 -0.020 0.000 1.019 19 T CB -0.166 68.683 68.868 -0.031 0.000 1.109 19 T HN 0.470 nan 8.240 nan 0.000 0.621 20 I N 2.103 122.600 120.570 -0.122 0.000 2.206 20 I HA 0.001 4.172 4.170 0.000 0.000 0.239 20 I C 1.440 177.453 176.117 -0.172 0.000 1.078 20 I CA 0.736 61.886 61.300 -0.250 0.000 1.367 20 I CB -1.124 36.529 38.000 -0.578 0.000 1.078 20 I HN 0.639 nan 8.210 nan 0.000 0.413 21 N N 2.328 120.944 118.700 -0.138 0.000 2.671 21 N HA -0.227 4.513 4.740 0.000 0.000 0.261 21 N C -0.820 174.648 175.510 -0.069 0.000 1.053 21 N CA 0.887 53.891 53.050 -0.077 0.000 0.732 21 N CB -0.852 37.604 38.487 -0.051 0.000 0.887 21 N HN 0.606 nan 8.380 nan 0.000 0.546 22 D N -0.918 119.436 120.400 -0.077 0.000 2.720 22 D HA 0.275 4.915 4.640 0.000 0.000 0.239 22 D C -0.772 175.577 176.300 0.082 0.000 1.218 22 D CA -0.428 53.569 54.000 -0.006 0.000 0.748 22 D CB 0.759 41.556 40.800 -0.004 0.000 1.387 22 D HN 0.461 nan 8.370 nan 0.000 0.438 23 K N 0.893 121.372 120.400 0.133 0.000 2.140 23 K HA 0.584 4.904 4.320 0.000 0.000 0.237 23 K C 0.153 176.983 176.600 0.384 0.000 1.045 23 K CA -0.607 55.790 56.287 0.183 0.000 0.896 23 K CB 0.623 33.166 32.500 0.071 0.000 1.122 23 K HN 0.343 nan 8.250 nan 0.000 0.503 24 I N 1.815 122.583 120.570 0.330 0.000 2.441 24 I HA -0.017 4.153 4.170 0.000 0.000 0.287 24 I C 0.999 177.258 176.117 0.237 0.000 1.049 24 I CA -0.447 61.012 61.300 0.266 0.000 1.381 24 I CB 1.086 39.239 38.000 0.256 0.000 1.409 24 I HN 0.628 nan 8.210 nan 0.000 0.523 25 L N 5.875 127.171 121.223 0.121 0.000 2.049 25 L HA 0.067 4.407 4.340 0.000 0.000 0.203 25 L C 0.967 177.954 176.870 0.194 0.000 1.074 25 L CA 1.414 56.342 54.840 0.147 0.000 0.749 25 L CB -0.053 42.061 42.059 0.092 0.000 0.907 25 L HN 0.749 nan 8.230 nan 0.000 0.439 26 S N -2.120 113.599 115.700 0.032 0.000 2.570 26 S HA 0.474 4.944 4.470 0.000 0.000 0.286 26 S C -1.147 173.342 174.600 -0.185 0.000 1.099 26 S CA -0.587 57.584 58.200 -0.047 0.000 0.913 26 S CB 1.417 64.577 63.200 -0.067 0.000 1.085 26 S HN 0.215 nan 8.310 nan 0.000 0.480 27 Y N 1.030 120.982 120.300 -0.578 0.000 2.350 27 Y HA 0.624 5.174 4.550 0.000 0.000 0.338 27 Y C -1.013 174.692 175.900 -0.325 0.000 0.961 27 Y CA -0.221 57.578 58.100 -0.501 0.000 1.100 27 Y CB 1.928 39.942 38.460 -0.743 0.000 1.179 27 Y HN 0.820 nan 8.280 nan 0.000 0.454 28 T N 6.670 120.813 114.554 -0.685 0.000 2.812 28 T HA 0.284 4.634 4.350 0.000 0.000 0.282 28 T C -1.267 173.018 174.700 -0.692 0.000 0.990 28 T CA -0.775 60.995 62.100 -0.551 0.000 0.960 28 T CB 1.202 69.891 68.868 -0.299 0.000 0.948 28 T HN 0.734 nan 8.240 nan 0.000 0.438 29 E N 2.002 121.871 120.200 -0.551 0.000 2.238 29 E HA 0.640 4.990 4.350 0.000 0.000 0.267 29 E C -1.170 175.318 176.600 -0.186 0.000 0.887 29 E CA -0.728 55.441 56.400 -0.385 0.000 0.769 29 E CB 1.631 31.154 29.700 -0.296 0.000 1.187 29 E HN 0.507 nan 8.360 nan 0.000 0.416 30 S N 3.881 119.504 115.700 -0.129 0.000 2.538 30 S HA 0.377 4.847 4.470 0.000 0.000 0.288 30 S C -0.005 174.563 174.600 -0.053 0.000 1.108 30 S CA -0.773 57.378 58.200 -0.082 0.000 0.971 30 S CB 0.971 64.123 63.200 -0.081 0.000 1.041 30 S HN 0.674 nan 8.310 nan 0.000 0.483 31 M N 3.463 123.041 119.600 -0.037 0.000 2.576 31 M HA 0.603 5.083 4.480 0.000 0.000 0.322 31 M C 0.258 176.544 176.300 -0.023 0.000 1.184 31 M CA -0.653 54.632 55.300 -0.025 0.000 0.967 31 M CB 0.339 32.929 32.600 -0.016 0.000 1.372 31 M HN 0.494 nan 8.290 nan 0.000 0.509 32 A N 1.499 124.302 122.820 -0.028 0.000 2.450 32 A HA 0.602 4.922 4.320 0.000 0.000 0.255 32 A C 0.925 178.497 177.584 -0.020 0.000 1.096 32 A CA -0.088 51.935 52.037 -0.024 0.000 0.778 32 A CB -0.214 18.770 19.000 -0.027 0.000 1.031 32 A HN 0.676 nan 8.150 nan 0.000 0.494 33 G N 2.103 110.893 108.800 -0.016 0.000 2.097 33 G HA2 0.260 4.220 3.960 0.000 0.000 0.256 33 G HA3 0.260 4.220 3.960 0.000 0.000 0.256 33 G C 0.658 175.550 174.900 -0.013 0.000 1.082 33 G CA 0.463 45.555 45.100 -0.013 0.000 0.956 33 G HN 0.959 nan 8.290 nan 0.000 0.420 34 K N 0.644 121.037 120.400 -0.012 0.000 3.547 34 K HA -0.149 4.171 4.320 0.000 0.000 0.309 34 K C 0.878 177.471 176.600 -0.012 0.000 1.324 34 K CA 1.220 57.501 56.287 -0.010 0.000 0.988 34 K CB -0.797 31.698 32.500 -0.010 0.000 1.261 34 K HN 0.568 nan 8.250 nan 0.000 0.444 35 R N 1.193 121.683 120.500 -0.018 0.000 2.727 35 R HA 0.143 4.483 4.340 0.000 0.000 0.410 35 R C -0.748 175.535 176.300 -0.028 0.000 1.101 35 R CA -0.256 55.831 56.100 -0.022 0.000 1.045 35 R CB 0.339 30.623 30.300 -0.026 0.000 1.380 35 R HN 0.152 nan 8.270 nan 0.000 0.587 36 E N 2.217 122.403 120.200 -0.024 0.000 1.985 36 E HA 0.147 4.497 4.350 0.000 0.000 0.268 36 E C 0.714 177.294 176.600 -0.032 0.000 1.219 36 E CA 0.265 56.648 56.400 -0.028 0.000 0.942 36 E CB 0.210 29.896 29.700 -0.022 0.000 1.045 36 E HN 0.279 nan 8.360 nan 0.000 0.413 37 M N -0.907 118.665 119.600 -0.048 0.000 2.755 37 M HA 0.668 5.148 4.480 0.000 0.000 0.273 37 M C -1.331 174.914 176.300 -0.093 0.000 1.278 37 M CA -1.267 54.001 55.300 -0.052 0.000 0.819 37 M CB 1.537 34.112 32.600 -0.042 0.000 1.694 37 M HN 0.000 nan 8.290 nan 0.000 0.460 38 V N 1.767 121.628 119.914 -0.089 0.000 2.604 38 V HA 0.626 4.746 4.120 0.000 0.000 0.305 38 V C -0.736 175.275 176.094 -0.137 0.000 1.043 38 V CA -0.524 61.674 62.300 -0.170 0.000 0.888 38 V CB 2.056 33.815 31.823 -0.107 0.000 0.995 38 V HN 0.700 nan 8.190 nan 0.000 0.429 39 I N 5.915 126.356 120.570 -0.215 0.000 2.465 39 I HA 0.592 4.762 4.170 0.000 0.000 0.291 39 I C -0.574 175.438 176.117 -0.174 0.000 1.014 39 I CA -0.560 60.651 61.300 -0.148 0.000 1.093 39 I CB 1.820 39.733 38.000 -0.145 0.000 1.267 39 I HN 0.588 nan 8.210 nan 0.000 0.431 40 I N 2.599 123.101 120.570 -0.112 0.000 2.689 40 I HA 0.788 4.958 4.170 0.000 0.000 0.299 40 I C -0.310 175.639 176.117 -0.281 0.000 1.059 40 I CA -0.380 60.814 61.300 -0.177 0.000 1.055 40 I CB 2.369 40.292 38.000 -0.129 0.000 1.243 40 I HN 0.539 nan 8.210 nan 0.000 0.425 41 T N 0.750 115.089 114.554 -0.359 0.000 2.916 41 T HA 0.748 5.098 4.350 0.000 0.000 0.292 41 T C -0.870 173.516 174.700 -0.524 0.000 1.055 41 T CA -0.561 61.328 62.100 -0.353 0.000 1.009 41 T CB 1.717 70.487 68.868 -0.162 0.000 1.118 41 T HN 0.437 nan 8.240 nan 0.000 0.497 42 F N 0.027 120.016 119.950 0.066 0.000 2.579 42 F HA 0.623 5.150 4.527 0.000 0.000 0.324 42 F C 1.530 177.360 175.800 0.050 0.000 1.058 42 F CA -1.574 56.475 58.000 0.082 0.000 0.944 42 F CB 2.026 41.093 39.000 0.112 0.000 1.245 42 F HN 0.577 nan 8.300 nan 0.000 0.477 43 K N 0.374 120.931 120.400 0.262 0.000 2.218 43 K HA -0.161 4.159 4.320 0.000 0.000 0.205 43 K C 1.940 178.616 176.600 0.126 0.000 1.046 43 K CA 1.646 58.023 56.287 0.150 0.000 0.933 43 K CB -0.087 32.492 32.500 0.131 0.000 0.728 43 K HN 0.696 nan 8.250 nan 0.000 0.454 44 S N -1.547 114.249 115.700 0.159 0.000 2.469 44 S HA -0.037 4.433 4.470 0.000 0.000 0.238 44 S C 1.606 176.262 174.600 0.093 0.000 0.998 44 S CA 1.024 59.296 58.200 0.120 0.000 0.957 44 S CB -0.095 63.185 63.200 0.134 0.000 0.764 44 S HN 0.509 nan 8.310 nan 0.000 0.514 45 G N 0.640 109.493 108.800 0.089 0.000 2.339 45 G HA2 -0.204 3.756 3.960 0.000 0.000 0.209 45 G HA3 -0.204 3.756 3.960 0.000 0.000 0.209 45 G C -0.155 174.735 174.900 -0.018 0.000 1.015 45 G CA -0.110 45.008 45.100 0.031 0.000 0.635 45 G HN 0.512 nan 8.290 nan 0.000 0.499 46 E N 1.506 121.701 120.200 -0.008 0.000 2.604 46 E HA 0.305 4.655 4.350 0.000 0.000 0.267 46 E C -0.220 176.214 176.600 -0.278 0.000 0.970 46 E CA 1.268 57.560 56.400 -0.180 0.000 0.956 46 E CB 0.444 30.112 29.700 -0.054 0.000 0.939 46 E HN 0.333 nan 8.360 nan 0.000 0.465 47 T N 2.619 116.821 114.554 -0.587 0.000 2.912 47 T HA 0.598 4.948 4.350 0.000 0.000 0.299 47 T C -0.902 173.386 174.700 -0.687 0.000 1.052 47 T CA -0.551 61.283 62.100 -0.444 0.000 0.996 47 T CB 0.572 69.286 68.868 -0.257 0.000 1.070 47 T HN 0.217 nan 8.240 nan 0.000 0.465 48 F N 1.348 121.253 119.950 -0.076 0.000 2.643 48 F HA 0.637 5.164 4.527 0.000 0.000 0.314 48 F C -0.116 175.659 175.800 -0.043 0.000 1.096 48 F CA -0.950 57.020 58.000 -0.050 0.000 0.953 48 F CB 2.196 41.188 39.000 -0.012 0.000 1.345 48 F HN 0.567 nan 8.300 nan 0.000 0.468 49 Q N 0.074 120.004 119.800 0.217 0.000 2.484 49 Q HA 0.831 5.171 4.340 0.000 0.000 0.285 49 Q C -2.260 173.807 176.000 0.112 0.000 1.097 49 Q CA -1.036 54.830 55.803 0.106 0.000 0.802 49 Q CB 2.510 31.291 28.738 0.072 0.000 1.444 49 Q HN 0.414 nan 8.270 nan 0.000 0.429 50 V N 1.911 121.865 119.914 0.068 0.000 2.347 50 V HA 0.262 4.382 4.120 0.000 0.000 0.280 50 V C -0.160 175.969 176.094 0.059 0.000 1.021 50 V CA -0.602 61.742 62.300 0.073 0.000 0.847 50 V CB 0.967 32.819 31.823 0.049 0.000 0.990 50 V HN 0.786 nan 8.190 nan 0.000 0.444 51 E N 2.371 122.626 120.200 0.092 0.000 2.408 51 E HA 0.214 4.564 4.350 0.000 0.000 0.259 51 E C -0.401 176.222 176.600 0.039 0.000 1.110 51 E CA -0.417 56.031 56.400 0.080 0.000 0.929 51 E CB 1.079 30.861 29.700 0.138 0.000 0.971 51 E HN 0.494 nan 8.360 nan 0.000 0.438 52 V N 3.771 123.707 119.914 0.036 0.000 2.585 52 V HA 0.025 4.145 4.120 0.000 0.000 0.296 52 V C -2.034 174.076 176.094 0.027 0.000 1.035 52 V CA -1.225 61.083 62.300 0.013 0.000 1.084 52 V CB 0.109 31.940 31.823 0.013 0.000 0.953 52 V HN 0.609 nan 8.190 nan 0.000 0.483 53 P HA 0.289 nan 4.420 nan 0.000 0.262 53 P C 0.264 177.623 177.300 0.099 0.000 1.182 53 P CA 0.646 63.695 63.100 -0.083 0.000 0.761 53 P CB 0.528 32.166 31.700 -0.104 0.000 0.795 54 G N 0.469 109.470 108.800 0.335 0.000 2.870 54 G HA2 0.367 4.327 3.960 0.000 0.000 0.299 54 G HA3 0.367 4.327 3.960 0.000 0.000 0.299 54 G C 0.680 175.650 174.900 0.117 0.000 1.324 54 G CA -0.158 45.043 45.100 0.168 0.000 0.808 54 G HN 0.329 nan 8.290 nan 0.000 0.535 55 S N -0.518 115.189 115.700 0.013 0.000 2.515 55 S HA -0.131 4.339 4.470 0.000 0.000 0.231 55 S C 1.783 176.339 174.600 -0.073 0.000 0.987 55 S CA 1.603 59.793 58.200 -0.017 0.000 0.936 55 S CB -0.087 63.098 63.200 -0.024 0.000 0.766 55 S HN 0.696 nan 8.310 nan 0.000 0.528 56 Q N 0.920 120.611 119.800 -0.182 0.000 2.482 56 Q HA 0.042 4.382 4.340 0.000 0.000 0.209 56 Q C -0.554 175.221 176.000 -0.374 0.000 0.961 56 Q CA 0.619 56.237 55.803 -0.307 0.000 0.945 56 Q CB -0.580 27.877 28.738 -0.468 0.000 1.012 56 Q HN 0.754 nan 8.270 nan 0.000 0.515 57 H N 1.051 120.075 119.070 -0.076 0.000 2.457 57 H HA 0.457 5.013 4.556 0.000 0.000 0.335 57 H C 0.206 175.521 175.328 -0.022 0.000 1.115 57 H CA -0.877 55.138 56.048 -0.056 0.000 1.219 57 H CB 1.470 31.204 29.762 -0.047 0.000 1.471 57 H HN 0.220 nan 8.280 nan 0.000 0.491 58 I N -1.099 119.544 120.570 0.122 0.000 3.156 58 I HA 0.219 4.389 4.170 0.000 0.000 0.306 58 I C 0.420 176.584 176.117 0.079 0.000 1.048 58 I CA -0.487 60.861 61.300 0.080 0.000 1.207 58 I CB 0.871 38.913 38.000 0.070 0.000 1.456 58 I HN 0.470 nan 8.210 nan 0.000 0.616 59 D N 0.943 121.375 120.400 0.053 0.000 2.144 59 D HA -0.176 4.464 4.640 0.000 0.000 0.199 59 D C 2.306 178.627 176.300 0.036 0.000 0.984 59 D CA 2.017 56.040 54.000 0.039 0.000 0.834 59 D CB 0.020 40.838 40.800 0.029 0.000 0.955 59 D HN 0.786 nan 8.370 nan 0.000 0.465 60 S N -0.273 115.453 115.700 0.044 0.000 2.440 60 S HA -0.230 4.240 4.470 0.000 0.000 0.238 60 S C 1.782 176.408 174.600 0.044 0.000 1.010 60 S CA 0.873 59.099 58.200 0.043 0.000 0.972 60 S CB -0.315 62.916 63.200 0.052 0.000 0.774 60 S HN 0.295 nan 8.310 nan 0.000 0.501 61 Q N 0.386 120.219 119.800 0.054 0.000 2.378 61 Q HA 0.064 4.404 4.340 0.000 0.000 0.205 61 Q C 1.832 177.820 176.000 -0.021 0.000 0.954 61 Q CA 0.540 56.369 55.803 0.043 0.000 0.901 61 Q CB 0.059 28.856 28.738 0.098 0.000 0.981 61 Q HN 0.483 nan 8.270 nan 0.000 0.483 62 K N 1.007 121.395 120.400 -0.021 0.000 2.002 62 K HA -0.140 4.180 4.320 0.000 0.000 0.209 62 K C 1.753 178.333 176.600 -0.034 0.000 1.048 62 K CA 1.252 57.512 56.287 -0.045 0.000 0.930 62 K CB -0.189 32.297 32.500 -0.023 0.000 0.714 62 K HN 0.153 nan 8.250 nan 0.000 0.438 63 K N 0.603 120.996 120.400 -0.012 0.000 2.211 63 K HA -0.024 4.296 4.320 0.000 0.000 0.203 63 K C 2.119 178.716 176.600 -0.004 0.000 1.050 63 K CA 1.025 57.309 56.287 -0.006 0.000 0.945 63 K CB -0.072 32.430 32.500 0.003 0.000 0.732 63 K HN 0.139 nan 8.250 nan 0.000 0.451 64 A N 0.914 123.733 122.820 -0.001 0.000 2.016 64 A HA -0.040 4.280 4.320 0.000 0.000 0.217 64 A C 1.998 179.582 177.584 -0.001 0.000 1.162 64 A CA 0.840 52.881 52.037 0.008 0.000 0.662 64 A CB -0.281 18.733 19.000 0.024 0.000 0.812 64 A HN 0.128 nan 8.150 nan 0.000 0.450 65 I N -0.262 120.290 120.570 -0.030 0.000 2.252 65 I HA -0.174 3.996 4.170 0.000 0.000 0.245 65 I C 2.339 178.442 176.117 -0.023 0.000 1.102 65 I CA 1.067 62.338 61.300 -0.048 0.000 1.385 65 I CB -0.117 37.799 38.000 -0.140 0.000 1.064 65 I HN 0.227 nan 8.210 nan 0.000 0.414 66 E N 0.442 120.629 120.200 -0.021 0.000 2.077 66 E HA -0.255 4.095 4.350 0.000 0.000 0.193 66 E C 2.149 178.755 176.600 0.009 0.000 0.989 66 E CA 1.003 57.400 56.400 -0.004 0.000 0.800 66 E CB -0.470 29.227 29.700 -0.005 0.000 0.746 66 E HN 0.416 nan 8.360 nan 0.000 0.452 67 R N 0.366 120.871 120.500 0.008 0.000 2.091 67 R HA -0.170 4.170 4.340 0.000 0.000 0.238 67 R C 2.364 178.676 176.300 0.021 0.000 1.136 67 R CA 1.934 58.042 56.100 0.014 0.000 0.959 67 R CB -0.245 30.062 30.300 0.012 0.000 0.856 67 R HN 0.106 nan 8.270 nan 0.000 0.437 68 M N 1.059 120.672 119.600 0.022 0.000 2.117 68 M HA -0.132 4.348 4.480 0.000 0.000 0.262 68 M C 1.688 178.018 176.300 0.051 0.000 1.065 68 M CA 1.847 57.166 55.300 0.032 0.000 1.114 68 M CB 0.019 32.637 32.600 0.030 0.000 1.361 68 M HN 0.020 nan 8.290 nan 0.000 0.408 69 K N -0.135 120.297 120.400 0.053 0.000 2.097 69 K HA -0.142 4.178 4.320 0.000 0.000 0.205 69 K C 1.619 178.276 176.600 0.095 0.000 1.050 69 K CA 1.495 57.836 56.287 0.090 0.000 0.938 69 K CB -0.306 32.237 32.500 0.072 0.000 0.718 69 K HN 0.386 nan 8.250 nan 0.000 0.442 70 D N 0.111 120.544 120.400 0.055 0.000 2.123 70 D HA -0.126 4.514 4.640 0.000 0.000 0.196 70 D C 1.828 178.142 176.300 0.023 0.000 0.992 70 D CA 1.337 55.358 54.000 0.034 0.000 0.833 70 D CB -0.377 40.435 40.800 0.021 0.000 0.954 70 D HN 0.132 nan 8.370 nan 0.000 0.455 71 T N 1.122 115.695 114.554 0.031 0.000 2.708 71 T HA -0.057 4.293 4.350 0.000 0.000 0.266 71 T C 2.235 176.957 174.700 0.038 0.000 1.037 71 T CA 0.555 62.672 62.100 0.027 0.000 1.146 71 T CB -0.276 68.609 68.868 0.027 0.000 0.865 71 T HN 0.119 nan 8.240 nan 0.000 0.435 72 L N 0.463 121.730 121.223 0.073 0.000 2.083 72 L HA -0.088 4.252 4.340 0.000 0.000 0.209 72 L C 2.855 179.738 176.870 0.021 0.000 1.083 72 L CA 1.272 56.178 54.840 0.110 0.000 0.752 72 L CB -0.542 41.630 42.059 0.189 0.000 0.899 72 L HN 0.163 nan 8.230 nan 0.000 0.433 73 R N 0.539 120.991 120.500 -0.081 0.000 2.088 73 R HA -0.225 4.115 4.340 0.000 0.000 0.232 73 R C 2.352 178.540 176.300 -0.187 0.000 1.136 73 R CA 2.129 57.982 56.100 -0.412 0.000 0.926 73 R CB -0.395 29.705 30.300 -0.332 0.000 0.837 73 R HN 0.200 nan 8.270 nan 0.000 0.429 74 I N 0.919 121.440 120.570 -0.081 0.000 2.394 74 I HA -0.199 3.971 4.170 0.000 0.000 0.251 74 I C 1.719 177.819 176.117 -0.028 0.000 1.136 74 I CA 1.678 62.950 61.300 -0.048 0.000 1.425 74 I CB -0.190 37.792 38.000 -0.029 0.000 1.079 74 I HN 0.218 nan 8.210 nan 0.000 0.425 75 T N -0.270 114.284 114.554 -0.001 0.000 2.708 75 T HA -0.257 4.093 4.350 0.000 0.000 0.266 75 T C 1.712 176.421 174.700 0.015 0.000 1.037 75 T CA 2.058 64.170 62.100 0.019 0.000 1.146 75 T CB -0.664 68.239 68.868 0.059 0.000 0.865 75 T HN 0.506 nan 8.240 nan 0.000 0.435 76 Y N 1.973 122.232 120.300 -0.067 0.000 2.097 76 Y HA -0.147 4.403 4.550 0.000 0.000 0.282 76 Y C 2.011 177.865 175.900 -0.077 0.000 1.152 76 Y CA 1.325 59.383 58.100 -0.070 0.000 1.136 76 Y CB -0.609 37.762 38.460 -0.147 0.000 0.975 76 Y HN 0.116 nan 8.280 nan 0.000 0.498 77 L N -0.317 120.858 121.223 -0.080 0.000 2.191 77 L HA -0.174 4.166 4.340 0.000 0.000 0.212 77 L C 2.258 179.027 176.870 -0.170 0.000 1.103 77 L CA 1.795 56.553 54.840 -0.137 0.000 0.769 77 L CB -0.869 41.169 42.059 -0.035 0.000 0.908 77 L HN 0.412 nan 8.230 nan 0.000 0.438 78 T N -4.424 110.055 114.554 -0.125 0.000 3.107 78 T HA 0.072 4.422 4.350 0.000 0.000 0.249 78 T C 0.604 175.237 174.700 -0.112 0.000 1.096 78 T CA -0.140 61.902 62.100 -0.096 0.000 1.012 78 T CB -0.073 68.762 68.868 -0.055 0.000 0.977 78 T HN 0.407 nan 8.240 nan 0.000 0.527 79 E N 0.664 120.764 120.200 -0.167 0.000 2.513 79 E HA -0.138 4.212 4.350 0.000 0.000 0.257 79 E C -0.795 175.770 176.600 -0.059 0.000 1.098 79 E CA 0.370 56.682 56.400 -0.146 0.000 0.752 79 E CB -2.449 27.171 29.700 -0.132 0.000 1.324 79 E HN 0.501 nan 8.360 nan 0.000 0.403 80 T N 1.195 115.728 114.554 -0.034 0.000 2.832 80 T HA 0.147 4.497 4.350 0.000 0.000 0.296 80 T C 0.454 175.167 174.700 0.022 0.000 0.968 80 T CA -0.297 61.799 62.100 -0.006 0.000 1.107 80 T CB 1.149 70.016 68.868 -0.002 0.000 0.916 80 T HN 0.081 nan 8.240 nan 0.000 0.517 81 K N 2.858 123.267 120.400 0.016 0.000 2.401 81 K HA 0.214 4.534 4.320 0.000 0.000 0.278 81 K C -0.164 176.451 176.600 0.025 0.000 1.018 81 K CA -0.149 56.152 56.287 0.024 0.000 0.981 81 K CB 0.391 32.893 32.500 0.003 0.000 0.933 81 K HN 0.490 nan 8.250 nan 0.000 0.477 82 I N 2.686 123.274 120.570 0.029 0.000 2.440 82 I HA -0.030 4.141 4.170 0.000 0.000 0.294 82 I C 1.051 177.136 176.117 -0.053 0.000 0.995 82 I CA 0.153 61.455 61.300 0.004 0.000 1.306 82 I CB 1.568 39.582 38.000 0.024 0.000 1.407 82 I HN 0.744 nan 8.210 nan 0.000 0.501 83 D N 4.711 125.083 120.400 -0.047 0.000 2.429 83 D HA 0.100 4.740 4.640 0.000 0.000 0.242 83 D C 0.020 176.276 176.300 -0.074 0.000 1.076 83 D CA 1.230 55.197 54.000 -0.055 0.000 0.955 83 D CB 0.479 41.257 40.800 -0.037 0.000 1.076 83 D HN 0.364 nan 8.370 nan 0.000 0.448 84 K N -0.425 119.935 120.400 -0.067 0.000 2.400 84 K HA 0.611 4.931 4.320 0.000 0.000 0.246 84 K C -1.140 175.402 176.600 -0.096 0.000 0.995 84 K CA -0.910 55.333 56.287 -0.074 0.000 0.840 84 K CB 2.490 34.956 32.500 -0.056 0.000 1.293 84 K HN 0.034 nan 8.250 nan 0.000 0.445 85 L N 1.027 122.177 121.223 -0.121 0.000 2.376 85 L HA 0.335 4.675 4.340 0.000 0.000 0.275 85 L C -0.864 175.917 176.870 -0.148 0.000 0.987 85 L CA -0.827 53.898 54.840 -0.193 0.000 0.828 85 L CB 1.920 43.725 42.059 -0.423 0.000 1.249 85 L HN 0.710 nan 8.230 nan 0.000 0.409 86 c N 5.572 124.071 118.600 -0.168 0.000 2.303 86 c HA 0.761 5.331 4.570 0.000 0.000 0.341 86 c C 0.168 174.094 174.090 -0.274 0.000 1.244 86 c CA -0.507 55.712 56.329 -0.184 0.000 1.765 86 c CB -0.361 42.019 42.510 -0.217 0.000 2.379 86 c HN 0.617 nan 8.230 nan 0.000 0.530 87 V N 5.112 124.916 119.914 -0.182 0.000 2.735 87 V HA 0.658 4.778 4.120 0.000 0.000 0.310 87 V C -0.546 175.517 176.094 -0.053 0.000 1.061 87 V CA -0.939 61.283 62.300 -0.129 0.000 0.913 87 V CB 1.490 33.323 31.823 0.018 0.000 1.005 87 V HN 0.912 nan 8.190 nan 0.000 0.428 88 W N 3.897 125.232 121.300 0.059 0.000 2.304 88 W HA 0.264 4.924 4.660 0.000 0.000 0.313 88 W C 0.650 177.234 176.519 0.108 0.000 1.323 88 W CA 0.076 57.462 57.345 0.067 0.000 1.223 88 W CB 0.974 30.453 29.460 0.031 0.000 1.237 88 W HN 1.025 nan 8.180 nan 0.000 0.535 89 N N 1.166 120.053 118.700 0.311 0.000 2.270 89 N HA -0.149 4.591 4.740 0.000 0.000 0.198 89 N C 0.394 176.017 175.510 0.187 0.000 1.117 89 N CA 0.096 53.294 53.050 0.247 0.000 0.845 89 N CB -0.451 38.171 38.487 0.226 0.000 0.980 89 N HN 0.265 nan 8.380 nan 0.000 0.486 90 N N 0.455 119.267 118.700 0.187 0.000 2.346 90 N HA 0.053 4.793 4.740 0.000 0.000 0.225 90 N C -0.626 174.932 175.510 0.080 0.000 1.144 90 N CA 0.016 53.134 53.050 0.113 0.000 0.837 90 N CB 0.221 38.762 38.487 0.090 0.000 1.069 90 N HN -0.026 nan 8.380 nan 0.000 0.487 91 K N -0.613 119.849 120.400 0.103 0.000 2.509 91 K HA 0.507 4.827 4.320 0.000 0.000 0.266 91 K C -0.972 175.673 176.600 0.075 0.000 0.987 91 K CA -0.442 55.889 56.287 0.073 0.000 0.868 91 K CB 1.639 34.186 32.500 0.079 0.000 1.421 91 K HN -0.084 nan 8.250 nan 0.000 0.444 92 T N 2.671 117.252 114.554 0.045 0.000 2.937 92 T HA 0.439 4.790 4.350 0.000 0.000 0.297 92 T C -2.482 172.226 174.700 0.012 0.000 0.991 92 T CA -1.153 60.963 62.100 0.026 0.000 0.990 92 T CB 1.751 70.626 68.868 0.012 0.000 0.991 92 T HN 0.286 nan 8.240 nan 0.000 0.440 93 P HA 0.261 nan 4.420 nan 0.000 0.272 93 P C -0.240 177.101 177.300 0.069 0.000 1.240 93 P CA -0.704 62.390 63.100 -0.009 0.000 0.791 93 P CB 0.464 32.138 31.700 -0.043 0.000 0.978 94 N N -0.057 118.707 118.700 0.107 0.000 2.412 94 N HA 0.006 4.746 4.740 0.000 0.000 0.254 94 N C 0.202 175.889 175.510 0.295 0.000 1.232 94 N CA 0.358 53.552 53.050 0.239 0.000 0.880 94 N CB -0.075 38.603 38.487 0.319 0.000 1.076 94 N HN 0.298 nan 8.380 nan 0.000 0.458 95 S N 2.333 118.210 115.700 0.294 0.000 2.465 95 S HA 0.310 4.780 4.470 0.000 0.000 0.279 95 S C 0.397 175.196 174.600 0.331 0.000 1.201 95 S CA -0.834 57.557 58.200 0.320 0.000 1.053 95 S CB -0.095 63.313 63.200 0.347 0.000 0.953 95 S HN 0.338 nan 8.310 nan 0.000 0.488 96 I N 4.679 125.371 120.570 0.202 0.000 2.618 96 I HA 0.161 4.331 4.170 0.000 0.000 0.284 96 I C 1.155 177.312 176.117 0.066 0.000 1.146 96 I CA 0.070 61.403 61.300 0.055 0.000 1.425 96 I CB 0.923 38.924 38.000 0.002 0.000 1.383 96 I HN 0.859 nan 8.210 nan 0.000 0.562 97 A N 5.050 127.721 122.820 -0.248 0.000 2.138 97 A HA 0.778 5.098 4.320 0.000 0.000 0.203 97 A C 0.625 178.035 177.584 -0.291 0.000 1.286 97 A CA 0.635 52.371 52.037 -0.501 0.000 0.929 97 A CB 0.404 18.575 19.000 -1.383 0.000 0.975 97 A HN 0.794 nan 8.150 nan 0.000 0.480 98 A N -0.898 121.781 122.820 -0.234 0.000 2.599 98 A HA 0.650 4.970 4.320 0.000 0.000 0.294 98 A C -1.409 176.103 177.584 -0.119 0.000 1.055 98 A CA -0.135 51.815 52.037 -0.145 0.000 0.683 98 A CB 0.412 19.328 19.000 -0.140 0.000 1.278 98 A HN 0.802 nan 8.150 nan 0.000 0.412 99 I N 0.691 121.217 120.570 -0.073 0.000 2.969 99 I HA 0.801 4.971 4.170 0.000 0.000 0.307 99 I C -0.573 175.520 176.117 -0.040 0.000 1.149 99 I CA -0.344 60.922 61.300 -0.058 0.000 1.008 99 I CB 2.375 40.358 38.000 -0.027 0.000 1.232 99 I HN 1.112 nan 8.210 nan 0.000 0.435 100 S N 6.187 121.865 115.700 -0.037 0.000 2.548 100 S HA 0.751 5.221 4.470 0.000 0.000 0.276 100 S C -1.072 173.515 174.600 -0.022 0.000 1.129 100 S CA -0.864 57.319 58.200 -0.028 0.000 0.931 100 S CB 1.766 64.947 63.200 -0.031 0.000 1.068 100 S HN 0.599 nan 8.310 nan 0.000 0.480 101 M N 2.336 121.927 119.600 -0.014 0.000 2.395 101 M HA 0.564 5.044 4.480 0.000 0.000 0.307 101 M C -0.815 175.479 176.300 -0.011 0.000 1.091 101 M CA -0.374 54.921 55.300 -0.009 0.000 0.919 101 M CB 2.713 35.313 32.600 -0.000 0.000 1.662 101 M HN 0.773 nan 8.290 nan 0.000 0.440 102 K N 3.360 123.753 120.400 -0.011 0.000 2.507 102 K HA 0.415 4.735 4.320 0.000 0.000 0.251 102 K C -0.750 175.844 176.600 -0.010 0.000 0.943 102 K CA -0.565 55.716 56.287 -0.011 0.000 0.794 102 K CB 1.160 33.651 32.500 -0.015 0.000 1.188 102 K HN 0.975 nan 8.250 nan 0.000 0.428 103 N N 0.000 118.695 118.700 -0.008 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 103 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667