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 2qbh_1_O DATA FIRST_RESID 2 DATA SEQUENCE SLSTEATAKI VSEFGRDAND TGSTEVQVAL LTAQINHLQG HFAEHKKDHH DATA SEQUENCE SRRGLLRMVS QRRKLLDYLK RKDVARYTQL IERLGLRR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.545 174.600 -0.092 0.000 1.055 2 S CA 0.000 58.164 58.200 -0.060 0.000 1.107 2 S CB 0.000 63.175 63.200 -0.041 0.000 0.593 3 L N 2.191 123.367 121.223 -0.079 0.000 2.309 3 L HA 0.791 5.131 4.340 0.000 0.000 0.261 3 L C -0.427 176.402 176.870 -0.069 0.000 1.021 3 L CA -0.277 54.505 54.840 -0.097 0.000 0.823 3 L CB 1.877 43.891 42.059 -0.075 0.000 1.366 3 L HN 0.691 nan 8.230 nan 0.000 0.423 4 S N -0.164 115.496 115.700 -0.067 0.000 2.531 4 S HA 0.174 4.644 4.470 0.000 0.000 0.279 4 S C 1.200 175.787 174.600 -0.022 0.000 1.305 4 S CA 0.189 58.366 58.200 -0.039 0.000 1.058 4 S CB 0.519 63.702 63.200 -0.029 0.000 0.899 4 S HN 0.891 nan 8.310 nan 0.000 0.493 5 T N 1.352 115.897 114.554 -0.016 0.000 2.685 5 T HA -0.283 4.068 4.350 0.000 0.000 0.268 5 T C 1.433 176.133 174.700 0.001 0.000 1.034 5 T CA 1.738 63.834 62.100 -0.007 0.000 1.149 5 T CB -0.885 67.980 68.868 -0.006 0.000 0.860 5 T HN 0.828 nan 8.240 nan 0.000 0.449 6 E N 2.000 122.201 120.200 0.002 0.000 2.005 6 E HA -0.109 4.241 4.350 0.000 0.000 0.198 6 E C 2.524 179.133 176.600 0.016 0.000 1.010 6 E CA 1.343 57.748 56.400 0.009 0.000 0.825 6 E CB -0.798 28.908 29.700 0.009 0.000 0.769 6 E HN 0.564 nan 8.360 nan 0.000 0.456 7 A N -0.025 122.803 122.820 0.014 0.000 2.032 7 A HA -0.228 4.093 4.320 0.000 0.000 0.221 7 A C 2.327 179.927 177.584 0.027 0.000 1.165 7 A CA 2.180 54.231 52.037 0.024 0.000 0.645 7 A CB -1.086 17.923 19.000 0.016 0.000 0.807 7 A HN 0.428 nan 8.150 nan 0.000 0.453 8 T N 0.256 114.818 114.554 0.014 0.000 2.564 8 T HA -0.002 4.348 4.350 0.000 0.000 0.259 8 T C 2.330 177.048 174.700 0.031 0.000 1.087 8 T CA 1.882 63.991 62.100 0.015 0.000 1.184 8 T CB -0.772 68.098 68.868 0.003 0.000 0.864 8 T HN 0.651 nan 8.240 nan 0.000 0.403 9 A N 1.743 124.578 122.820 0.026 0.000 1.927 9 A HA -0.261 4.059 4.320 0.000 0.000 0.220 9 A C 2.123 179.735 177.584 0.046 0.000 1.185 9 A CA 2.626 54.682 52.037 0.032 0.000 0.639 9 A CB -0.751 18.263 19.000 0.022 0.000 0.820 9 A HN 0.482 nan 8.150 nan 0.000 0.451 10 K N -0.047 120.381 120.400 0.045 0.000 1.987 10 K HA -0.161 4.159 4.320 0.000 0.000 0.216 10 K C 1.721 178.377 176.600 0.094 0.000 1.051 10 K CA 2.141 58.461 56.287 0.055 0.000 0.942 10 K CB -0.700 31.830 32.500 0.050 0.000 0.722 10 K HN 0.385 nan 8.250 nan 0.000 0.444 11 I N 0.250 120.893 120.570 0.122 0.000 2.361 11 I HA -0.203 3.967 4.170 0.000 0.000 0.251 11 I C 1.618 177.898 176.117 0.272 0.000 1.133 11 I CA 0.946 62.382 61.300 0.226 0.000 1.413 11 I CB 0.070 38.162 38.000 0.154 0.000 1.073 11 I HN 0.098 nan 8.210 nan 0.000 0.424 12 V N -0.371 119.633 119.914 0.150 0.000 2.343 12 V HA -0.283 3.837 4.120 0.000 0.000 0.247 12 V C 2.573 178.753 176.094 0.144 0.000 1.051 12 V CA 2.127 64.506 62.300 0.133 0.000 1.036 12 V CB -0.866 31.001 31.823 0.072 0.000 0.654 12 V HN 0.563 nan 8.190 nan 0.000 0.451 13 S N -0.824 114.937 115.700 0.103 0.000 2.402 13 S HA -0.172 4.298 4.470 0.000 0.000 0.229 13 S C 1.942 176.562 174.600 0.033 0.000 1.021 13 S CA 1.277 59.513 58.200 0.060 0.000 0.974 13 S CB -0.233 62.987 63.200 0.033 0.000 0.800 13 S HN 0.689 nan 8.310 nan 0.000 0.484 14 E N -0.380 119.841 120.200 0.035 0.000 2.110 14 E HA -0.104 4.246 4.350 0.000 0.000 0.193 14 E C 1.007 177.367 176.600 -0.399 0.000 0.988 14 E CA 1.117 57.396 56.400 -0.202 0.000 0.804 14 E CB -0.139 29.387 29.700 -0.290 0.000 0.745 14 E HN 0.677 nan 8.360 nan 0.000 0.458 15 F N -0.132 119.826 119.950 0.012 0.000 2.746 15 F HA 0.270 4.797 4.527 0.000 0.000 0.313 15 F C 1.379 177.190 175.800 0.017 0.000 1.095 15 F CA -0.330 57.678 58.000 0.015 0.000 1.224 15 F CB 0.016 39.027 39.000 0.018 0.000 1.060 15 F HN -0.197 nan 8.300 nan 0.000 0.584 16 G N 1.567 110.478 108.800 0.186 0.000 2.272 16 G HA2 0.026 3.986 3.960 0.000 0.000 0.247 16 G HA3 0.026 3.986 3.960 0.000 0.000 0.247 16 G C 0.956 175.901 174.900 0.075 0.000 1.272 16 G CA -0.378 44.791 45.100 0.114 0.000 0.921 16 G HN 0.043 nan 8.290 nan 0.000 0.495 17 R N 1.473 122.015 120.500 0.070 0.000 2.261 17 R HA -0.068 4.272 4.340 0.000 0.000 0.236 17 R C 0.602 176.922 176.300 0.034 0.000 1.141 17 R CA 1.650 57.780 56.100 0.050 0.000 1.001 17 R CB -0.390 29.940 30.300 0.050 0.000 0.866 17 R HN 0.901 nan 8.270 nan 0.000 0.468 18 D N -2.394 118.026 120.400 0.033 0.000 3.831 18 D HA 0.305 4.945 4.640 0.000 0.000 0.327 18 D C -1.410 174.904 176.300 0.023 0.000 1.505 18 D CA -0.579 53.435 54.000 0.023 0.000 0.976 18 D CB 0.039 40.852 40.800 0.021 0.000 1.421 18 D HN -0.071 nan 8.370 nan 0.000 0.624 19 A N -0.155 122.676 122.820 0.019 0.000 2.294 19 A HA 0.642 4.962 4.320 0.000 0.000 0.316 19 A C -0.116 177.480 177.584 0.020 0.000 1.359 19 A CA 0.099 52.146 52.037 0.018 0.000 0.956 19 A CB -1.075 17.932 19.000 0.012 0.000 1.155 19 A HN 0.786 nan 8.150 nan 0.000 0.544 20 N N 2.137 120.852 118.700 0.025 0.000 2.469 20 N HA -0.137 4.604 4.740 0.000 0.000 0.283 20 N C -0.988 174.538 175.510 0.025 0.000 1.326 20 N CA 1.218 54.282 53.050 0.024 0.000 0.646 20 N CB -0.248 38.250 38.487 0.018 0.000 0.894 20 N HN 0.824 nan 8.380 nan 0.000 0.533 21 D N 0.479 120.898 120.400 0.032 0.000 3.118 21 D HA 0.066 4.706 4.640 0.000 0.000 0.259 21 D C 0.340 176.662 176.300 0.036 0.000 1.292 21 D CA 0.038 54.057 54.000 0.032 0.000 0.784 21 D CB -0.701 40.120 40.800 0.035 0.000 1.413 21 D HN 0.337 nan 8.370 nan 0.000 0.583 22 T N -2.353 112.219 114.554 0.030 0.000 3.570 22 T HA 0.164 4.514 4.350 0.000 0.000 0.258 22 T C 1.403 176.117 174.700 0.023 0.000 1.178 22 T CA 0.748 62.864 62.100 0.027 0.000 1.002 22 T CB -0.135 68.744 68.868 0.018 0.000 0.993 22 T HN 0.339 nan 8.240 nan 0.000 0.567 23 G N 0.650 109.467 108.800 0.029 0.000 2.724 23 G HA2 0.166 4.126 3.960 0.000 0.000 0.205 23 G HA3 0.166 4.126 3.960 0.000 0.000 0.205 23 G C 0.492 175.416 174.900 0.041 0.000 1.112 23 G CA -0.015 45.101 45.100 0.027 0.000 0.793 23 G HN 0.602 nan 8.290 nan 0.000 0.526 24 S N 0.924 116.655 115.700 0.053 0.000 2.642 24 S HA 0.049 4.519 4.470 0.000 0.000 0.308 24 S C 1.898 176.544 174.600 0.076 0.000 1.255 24 S CA 0.826 59.069 58.200 0.071 0.000 1.057 24 S CB 0.456 63.703 63.200 0.078 0.000 0.785 24 S HN 0.280 nan 8.310 nan 0.000 0.500 25 T N 4.982 119.599 114.554 0.104 0.000 2.699 25 T HA -0.174 4.177 4.350 0.000 0.000 0.268 25 T C 1.526 176.276 174.700 0.084 0.000 1.036 25 T CA 2.172 64.344 62.100 0.120 0.000 1.147 25 T CB -0.513 68.472 68.868 0.195 0.000 0.862 25 T HN 0.784 nan 8.240 nan 0.000 0.446 26 E N 0.451 120.704 120.200 0.089 0.000 2.058 26 E HA -0.095 4.255 4.350 0.000 0.000 0.194 26 E C 2.358 178.964 176.600 0.010 0.000 0.997 26 E CA 0.865 57.312 56.400 0.078 0.000 0.801 26 E CB -0.569 29.224 29.700 0.156 0.000 0.746 26 E HN 0.237 nan 8.360 nan 0.000 0.450 27 V N 1.248 121.192 119.914 0.050 0.000 2.252 27 V HA -0.360 3.760 4.120 0.000 0.000 0.249 27 V C 2.293 178.355 176.094 -0.053 0.000 1.056 27 V CA 2.070 64.379 62.300 0.016 0.000 1.022 27 V CB -0.642 31.213 31.823 0.053 0.000 0.641 27 V HN 0.329 nan 8.190 nan 0.000 0.445 28 Q N -0.393 119.395 119.800 -0.021 0.000 1.948 28 Q HA -0.206 4.134 4.340 0.000 0.000 0.205 28 Q C 2.370 178.333 176.000 -0.061 0.000 0.992 28 Q CA 2.346 58.132 55.803 -0.028 0.000 0.849 28 Q CB -0.691 28.047 28.738 0.000 0.000 0.918 28 Q HN 0.563 nan 8.270 nan 0.000 0.421 29 V N 1.604 121.486 119.914 -0.053 0.000 2.236 29 V HA -0.392 3.729 4.120 0.000 0.000 0.255 29 V C 2.423 178.425 176.094 -0.154 0.000 1.068 29 V CA 2.286 64.544 62.300 -0.070 0.000 1.044 29 V CB -1.455 30.341 31.823 -0.044 0.000 0.653 29 V HN 0.501 nan 8.190 nan 0.000 0.448 30 A N -0.362 122.273 122.820 -0.309 0.000 1.849 30 A HA -0.233 4.087 4.320 0.000 0.000 0.217 30 A C 2.260 179.688 177.584 -0.261 0.000 1.202 30 A CA 2.412 54.153 52.037 -0.494 0.000 0.629 30 A CB -0.803 17.515 19.000 -1.136 0.000 0.834 30 A HN 0.478 nan 8.150 nan 0.000 0.447 31 L N -0.779 120.330 121.223 -0.189 0.000 1.991 31 L HA -0.274 4.066 4.340 0.000 0.000 0.221 31 L C 2.684 179.516 176.870 -0.063 0.000 1.079 31 L CA 1.544 56.329 54.840 -0.092 0.000 0.778 31 L CB -0.550 41.475 42.059 -0.057 0.000 0.893 31 L HN 0.383 nan 8.230 nan 0.000 0.437 32 L N -0.571 120.619 121.223 -0.055 0.000 1.971 32 L HA -0.250 4.090 4.340 0.000 0.000 0.215 32 L C 2.654 179.513 176.870 -0.018 0.000 1.072 32 L CA 2.574 57.398 54.840 -0.027 0.000 0.758 32 L CB -1.990 40.057 42.059 -0.020 0.000 0.889 32 L HN 0.371 nan 8.230 nan 0.000 0.433 33 T N 0.411 114.943 114.554 -0.036 0.000 2.714 33 T HA -0.285 4.066 4.350 0.000 0.000 0.268 33 T C 1.924 176.629 174.700 0.008 0.000 1.036 33 T CA 1.613 63.702 62.100 -0.019 0.000 1.148 33 T CB -0.446 68.393 68.868 -0.049 0.000 0.856 33 T HN 0.477 nan 8.240 nan 0.000 0.462 34 A N 1.796 124.613 122.820 -0.006 0.000 1.829 34 A HA -0.244 4.076 4.320 0.000 0.000 0.216 34 A C 2.297 179.919 177.584 0.063 0.000 1.207 34 A CA 2.054 54.108 52.037 0.029 0.000 0.622 34 A CB -1.071 17.930 19.000 0.002 0.000 0.846 34 A HN 0.573 nan 8.150 nan 0.000 0.447 35 Q N -0.599 119.216 119.800 0.025 0.000 2.217 35 Q HA -0.188 4.152 4.340 0.000 0.000 0.209 35 Q C 1.973 178.039 176.000 0.110 0.000 0.988 35 Q CA 1.577 57.399 55.803 0.032 0.000 0.878 35 Q CB -0.416 28.327 28.738 0.008 0.000 0.909 35 Q HN 0.650 nan 8.270 nan 0.000 0.424 36 I N 1.084 121.709 120.570 0.091 0.000 2.086 36 I HA -0.265 3.905 4.170 0.000 0.000 0.233 36 I C 1.807 178.003 176.117 0.133 0.000 1.060 36 I CA 1.611 62.973 61.300 0.103 0.000 1.326 36 I CB -1.391 36.642 38.000 0.055 0.000 1.067 36 I HN 0.336 nan 8.210 nan 0.000 0.398 37 N N -0.309 118.454 118.700 0.104 0.000 2.060 37 N HA -0.292 4.449 4.740 0.000 0.000 0.195 37 N C 2.053 177.645 175.510 0.137 0.000 1.028 37 N CA 1.380 54.490 53.050 0.100 0.000 0.861 37 N CB -0.328 38.204 38.487 0.075 0.000 1.029 37 N HN 0.434 nan 8.380 nan 0.000 0.428 38 H N 1.252 120.362 119.070 0.065 0.000 2.321 38 H HA -0.066 4.490 4.556 0.000 0.000 0.300 38 H C 2.191 177.580 175.328 0.101 0.000 1.087 38 H CA 1.202 57.290 56.048 0.068 0.000 1.319 38 H CB -0.328 29.463 29.762 0.049 0.000 1.379 38 H HN 0.112 nan 8.280 nan 0.000 0.501 39 L N 1.586 123.051 121.223 0.404 0.000 2.081 39 L HA -0.224 4.116 4.340 0.000 0.000 0.212 39 L C 2.814 179.902 176.870 0.363 0.000 1.080 39 L CA 1.555 56.630 54.840 0.393 0.000 0.754 39 L CB -0.621 41.682 42.059 0.407 0.000 0.893 39 L HN 0.368 nan 8.230 nan 0.000 0.433 40 Q N -1.189 118.785 119.800 0.291 0.000 2.133 40 Q HA -0.246 4.094 4.340 0.000 0.000 0.208 40 Q C 2.192 178.283 176.000 0.152 0.000 0.991 40 Q CA 1.528 57.469 55.803 0.231 0.000 0.867 40 Q CB -0.745 28.064 28.738 0.118 0.000 0.911 40 Q HN 0.679 nan 8.270 nan 0.000 0.417 41 G N 0.545 109.388 108.800 0.073 0.000 2.469 41 G HA2 -0.355 3.605 3.960 0.000 0.000 0.219 41 G HA3 -0.355 3.605 3.960 0.000 0.000 0.219 41 G C 1.129 176.073 174.900 0.073 0.000 1.150 41 G CA 1.575 46.684 45.100 0.016 0.000 0.763 41 G HN 0.495 nan 8.290 nan 0.000 0.561 42 H N -0.318 118.755 119.070 0.004 0.000 2.333 42 H HA 0.111 4.667 4.556 0.000 0.000 0.302 42 H C 2.160 177.474 175.328 -0.022 0.000 1.075 42 H CA 1.175 57.192 56.048 -0.051 0.000 1.348 42 H CB -0.584 29.050 29.762 -0.213 0.000 1.393 42 H HN 0.325 nan 8.280 nan 0.000 0.509 43 F N 0.764 120.477 119.950 -0.395 0.000 2.171 43 F HA -0.088 4.440 4.527 0.000 0.000 0.300 43 F C 2.817 178.520 175.800 -0.160 0.000 1.090 43 F CA 0.902 58.668 58.000 -0.390 0.000 1.293 43 F CB -0.489 38.393 39.000 -0.197 0.000 1.013 43 F HN 0.396 nan 8.300 nan 0.000 0.486 44 A N -0.634 122.244 122.820 0.097 0.000 1.986 44 A HA -0.210 4.110 4.320 0.000 0.000 0.220 44 A C 1.191 178.797 177.584 0.036 0.000 1.171 44 A CA 1.264 53.337 52.037 0.060 0.000 0.640 44 A CB -0.636 18.390 19.000 0.044 0.000 0.811 44 A HN 0.424 nan 8.150 nan 0.000 0.451 45 E N -2.917 117.313 120.200 0.050 0.000 2.250 45 E HA 0.421 4.771 4.350 0.000 0.000 0.265 45 E C 0.505 177.176 176.600 0.118 0.000 1.033 45 E CA -0.282 56.135 56.400 0.029 0.000 0.888 45 E CB 0.460 30.189 29.700 0.049 0.000 1.151 45 E HN 0.492 nan 8.360 nan 0.000 0.412 46 H N 1.530 120.571 119.070 -0.048 0.000 4.988 46 H HA -0.335 4.222 4.556 0.000 0.000 0.062 46 H C 1.015 176.307 175.328 -0.061 0.000 0.573 46 H CA 2.030 58.048 56.048 -0.050 0.000 0.989 46 H CB -1.115 28.614 29.762 -0.053 0.000 0.461 46 H HN 0.781 nan 8.280 nan 0.000 0.781 47 K N -1.819 118.630 120.400 0.082 0.000 9.127 47 K HA -0.357 3.963 4.320 0.000 0.000 0.501 47 K C 0.740 177.310 176.600 -0.051 0.000 0.371 47 K CA 2.241 58.553 56.287 0.042 0.000 1.951 47 K CB -1.145 31.364 32.500 0.016 0.000 0.721 47 K HN 0.449 nan 8.250 nan 0.000 1.023 48 K N 1.464 121.790 120.400 -0.122 0.000 2.632 48 K HA -0.053 4.267 4.320 0.000 0.000 0.196 48 K C 0.358 176.717 176.600 -0.402 0.000 1.023 48 K CA 0.600 56.644 56.287 -0.406 0.000 1.098 48 K CB -0.071 32.327 32.500 -0.170 0.000 0.862 48 K HN 0.223 nan 8.250 nan 0.000 0.504 49 D N 0.962 121.290 120.400 -0.121 0.000 3.008 49 D HA -0.047 4.593 4.640 0.000 0.000 0.242 49 D C 1.020 177.427 176.300 0.179 0.000 1.222 49 D CA 0.063 54.091 54.000 0.048 0.000 0.883 49 D CB -0.075 40.754 40.800 0.048 0.000 1.110 49 D HN 0.186 nan 8.370 nan 0.000 0.455 50 H N 0.319 119.529 119.070 0.234 0.000 2.260 50 H HA -0.234 4.322 4.556 0.000 0.000 0.288 50 H C 1.409 176.837 175.328 0.167 0.000 1.094 50 H CA 1.985 58.130 56.048 0.162 0.000 1.197 50 H CB -0.686 29.128 29.762 0.088 0.000 1.346 50 H HN 0.512 nan 8.280 nan 0.000 0.486 51 H N 0.003 119.211 119.070 0.231 0.000 2.325 51 H HA -0.123 4.433 4.556 0.000 0.000 0.293 51 H C 2.606 178.034 175.328 0.167 0.000 1.106 51 H CA 1.872 58.013 56.048 0.155 0.000 1.247 51 H CB -0.256 29.572 29.762 0.109 0.000 1.359 51 H HN 0.170 nan 8.280 nan 0.000 0.488 52 S N -0.712 115.196 115.700 0.347 0.000 2.406 52 S HA -0.105 4.365 4.470 0.000 0.000 0.228 52 S C 2.135 177.050 174.600 0.525 0.000 1.020 52 S CA 0.891 59.310 58.200 0.364 0.000 0.965 52 S CB -0.011 63.358 63.200 0.280 0.000 0.798 52 S HN 0.262 nan 8.310 nan 0.000 0.488 53 R N 2.253 123.034 120.500 0.467 0.000 2.094 53 R HA 0.007 4.347 4.340 0.000 0.000 0.239 53 R C 2.300 178.610 176.300 0.017 0.000 1.137 53 R CA 1.493 57.617 56.100 0.040 0.000 0.943 53 R CB -0.541 29.758 30.300 -0.003 0.000 0.850 53 R HN 0.094 nan 8.270 nan 0.000 0.433 54 R N -0.143 120.396 120.500 0.065 0.000 2.119 54 R HA -0.130 4.210 4.340 0.000 0.000 0.246 54 R C 2.022 178.347 176.300 0.042 0.000 1.146 54 R CA 1.956 58.072 56.100 0.026 0.000 0.962 54 R CB -1.039 29.270 30.300 0.015 0.000 0.863 54 R HN 0.519 nan 8.270 nan 0.000 0.442 55 G N 0.995 109.854 108.800 0.098 0.000 2.414 55 G HA2 -0.261 3.699 3.960 0.000 0.000 0.215 55 G HA3 -0.261 3.699 3.960 0.000 0.000 0.215 55 G C 1.475 176.427 174.900 0.087 0.000 1.188 55 G CA 0.619 45.778 45.100 0.098 0.000 0.783 55 G HN 0.332 nan 8.290 nan 0.000 0.537 56 L N 0.277 121.573 121.223 0.122 0.000 1.978 56 L HA -0.125 4.215 4.340 0.000 0.000 0.218 56 L C 2.709 179.574 176.870 -0.009 0.000 1.075 56 L CA 1.763 56.644 54.840 0.067 0.000 0.767 56 L CB -0.746 41.255 42.059 -0.097 0.000 0.890 56 L HN 0.163 nan 8.230 nan 0.000 0.434 57 L N -0.253 120.937 121.223 -0.054 0.000 2.013 57 L HA -0.261 4.079 4.340 0.000 0.000 0.212 57 L C 2.795 179.655 176.870 -0.017 0.000 1.073 57 L CA 2.172 56.984 54.840 -0.048 0.000 0.753 57 L CB -0.942 41.084 42.059 -0.055 0.000 0.890 57 L HN 0.367 nan 8.230 nan 0.000 0.432 58 R N -0.473 120.025 120.500 -0.003 0.000 2.119 58 R HA -0.232 4.108 4.340 0.000 0.000 0.246 58 R C 2.196 178.499 176.300 0.005 0.000 1.146 58 R CA 2.056 58.157 56.100 0.002 0.000 0.962 58 R CB -0.209 30.097 30.300 0.011 0.000 0.863 58 R HN 0.377 nan 8.270 nan 0.000 0.442 59 M N -0.259 119.349 119.600 0.013 0.000 2.175 59 M HA -0.126 4.354 4.480 0.000 0.000 0.264 59 M C 2.295 178.599 176.300 0.007 0.000 1.063 59 M CA 1.255 56.564 55.300 0.014 0.000 1.119 59 M CB -0.337 32.280 32.600 0.028 0.000 1.377 59 M HN -0.014 nan 8.290 nan 0.000 0.415 60 V N 1.232 121.147 119.914 0.002 0.000 2.216 60 V HA -0.280 3.840 4.120 0.000 0.000 0.243 60 V C 2.771 178.865 176.094 0.000 0.000 1.044 60 V CA 2.450 64.749 62.300 -0.002 0.000 0.995 60 V CB -1.237 30.577 31.823 -0.015 0.000 0.633 60 V HN 0.638 nan 8.190 nan 0.000 0.446 61 S N 0.221 115.919 115.700 -0.004 0.000 2.372 61 S HA -0.430 4.040 4.470 0.000 0.000 0.227 61 S C 2.051 176.652 174.600 0.002 0.000 1.044 61 S CA 2.414 60.613 58.200 -0.003 0.000 1.050 61 S CB -0.779 62.416 63.200 -0.007 0.000 0.901 61 S HN 0.701 nan 8.310 nan 0.000 0.447 62 Q N 1.537 121.337 119.800 0.001 0.000 2.084 62 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 62 Q C 2.501 178.506 176.000 0.008 0.000 0.978 62 Q CA 1.511 57.315 55.803 0.001 0.000 0.844 62 Q CB -0.253 28.483 28.738 -0.002 0.000 0.898 62 Q HN 0.731 nan 8.270 nan 0.000 0.426 63 R N -0.058 120.448 120.500 0.010 0.000 2.096 63 R HA -0.243 4.097 4.340 0.000 0.000 0.240 63 R C 2.360 178.679 176.300 0.031 0.000 1.139 63 R CA 1.849 57.959 56.100 0.016 0.000 0.952 63 R CB -0.196 30.111 30.300 0.011 0.000 0.854 63 R HN 0.110 nan 8.270 nan 0.000 0.436 64 R N 0.983 121.499 120.500 0.027 0.000 2.088 64 R HA -0.132 4.208 4.340 0.000 0.000 0.232 64 R C 2.020 178.343 176.300 0.037 0.000 1.136 64 R CA 2.421 58.541 56.100 0.035 0.000 0.926 64 R CB -0.297 30.016 30.300 0.022 0.000 0.837 64 R HN 0.249 nan 8.270 nan 0.000 0.429 65 K N 0.187 120.603 120.400 0.026 0.000 2.173 65 K HA -0.187 4.133 4.320 0.000 0.000 0.207 65 K C 1.961 178.598 176.600 0.062 0.000 1.046 65 K CA 1.418 57.722 56.287 0.030 0.000 0.929 65 K CB -0.304 32.203 32.500 0.011 0.000 0.720 65 K HN 0.135 nan 8.250 nan 0.000 0.453 66 L N 0.898 122.159 121.223 0.063 0.000 1.961 66 L HA -0.160 4.180 4.340 0.000 0.000 0.210 66 L C 2.299 179.259 176.870 0.150 0.000 1.072 66 L CA 1.645 56.549 54.840 0.107 0.000 0.749 66 L CB -0.938 41.164 42.059 0.072 0.000 0.889 66 L HN 0.268 nan 8.230 nan 0.000 0.432 67 L N -0.278 121.012 121.223 0.111 0.000 1.997 67 L HA -0.323 4.018 4.340 0.000 0.000 0.216 67 L C 2.245 179.118 176.870 0.005 0.000 1.074 67 L CA 1.884 56.801 54.840 0.128 0.000 0.763 67 L CB -0.772 41.396 42.059 0.182 0.000 0.890 67 L HN 0.306 nan 8.230 nan 0.000 0.434 68 D N -1.006 119.384 120.400 -0.018 0.000 2.126 68 D HA -0.300 4.340 4.640 0.000 0.000 0.190 68 D C 1.871 178.124 176.300 -0.077 0.000 1.001 68 D CA 1.845 55.788 54.000 -0.096 0.000 0.841 68 D CB -0.374 40.410 40.800 -0.027 0.000 0.949 68 D HN 0.362 nan 8.370 nan 0.000 0.446 69 Y N 1.078 121.332 120.300 -0.076 0.000 2.165 69 Y HA -0.213 4.338 4.550 0.001 0.000 0.286 69 Y C 1.994 177.861 175.900 -0.056 0.000 1.155 69 Y CA 1.116 59.183 58.100 -0.055 0.000 1.164 69 Y CB -0.518 37.926 38.460 -0.027 0.000 0.978 69 Y HN -0.007 nan 8.280 nan 0.000 0.513 70 L N 1.622 122.696 121.223 -0.249 0.000 1.944 70 L HA -0.281 4.059 4.340 0.000 0.000 0.218 70 L C 2.534 179.231 176.870 -0.289 0.000 1.075 70 L CA 2.711 57.383 54.840 -0.281 0.000 0.767 70 L CB -1.452 40.615 42.059 0.015 0.000 0.890 70 L HN 0.408 nan 8.230 nan 0.000 0.434 71 K N 0.431 120.638 120.400 -0.322 0.000 2.044 71 K HA -0.240 4.080 4.320 0.000 0.000 0.210 71 K C 1.997 178.438 176.600 -0.264 0.000 1.049 71 K CA 1.723 57.783 56.287 -0.378 0.000 0.927 71 K CB -0.410 31.530 32.500 -0.933 0.000 0.713 71 K HN 0.391 nan 8.250 nan 0.000 0.443 72 R N 0.048 120.387 120.500 -0.270 0.000 2.211 72 R HA -0.057 4.283 4.340 0.000 0.000 0.240 72 R C 1.763 177.948 176.300 -0.191 0.000 1.144 72 R CA 1.003 56.992 56.100 -0.185 0.000 0.992 72 R CB 0.014 30.241 30.300 -0.122 0.000 0.869 72 R HN 0.111 nan 8.270 nan 0.000 0.462 73 K N -0.420 119.798 120.400 -0.303 0.000 2.402 73 K HA 0.074 4.394 4.320 0.000 0.000 0.204 73 K C -0.431 176.058 176.600 -0.185 0.000 1.056 73 K CA 0.202 56.326 56.287 -0.270 0.000 1.069 73 K CB 0.941 33.160 32.500 -0.468 0.000 0.888 73 K HN 0.035 nan 8.250 nan 0.000 0.546 74 D N 0.398 120.706 120.400 -0.153 0.000 2.732 74 D HA -0.035 4.606 4.640 0.000 0.000 0.203 74 D C 0.698 176.991 176.300 -0.011 0.000 1.342 74 D CA 0.028 53.986 54.000 -0.069 0.000 1.190 74 D CB 0.277 41.040 40.800 -0.062 0.000 1.406 74 D HN -0.303 nan 8.370 nan 0.000 0.597 75 V N 1.989 121.907 119.914 0.008 0.000 2.453 75 V HA -0.287 3.833 4.120 0.000 0.000 0.252 75 V C 2.669 178.848 176.094 0.141 0.000 1.068 75 V CA 2.524 64.883 62.300 0.098 0.000 1.070 75 V CB -0.772 31.093 31.823 0.072 0.000 0.664 75 V HN 0.619 nan 8.190 nan 0.000 0.461 76 A N 0.701 123.563 122.820 0.069 0.000 1.836 76 A HA -0.265 4.055 4.320 0.000 0.000 0.215 76 A C 2.327 179.945 177.584 0.058 0.000 1.214 76 A CA 2.206 54.273 52.037 0.050 0.000 0.636 76 A CB -0.722 18.295 19.000 0.027 0.000 0.847 76 A HN 0.485 nan 8.150 nan 0.000 0.451 77 R N -1.886 118.649 120.500 0.057 0.000 2.153 77 R HA -0.247 4.093 4.340 0.000 0.000 0.252 77 R C 2.126 178.480 176.300 0.090 0.000 1.158 77 R CA 1.942 58.081 56.100 0.064 0.000 0.975 77 R CB -0.826 29.511 30.300 0.061 0.000 0.871 77 R HN 0.750 nan 8.270 nan 0.000 0.450 78 Y N 2.341 122.637 120.300 -0.008 0.000 2.036 78 Y HA -0.294 4.256 4.550 -0.000 0.000 0.273 78 Y C 2.667 178.572 175.900 0.008 0.000 1.135 78 Y CA 2.145 60.242 58.100 -0.005 0.000 1.106 78 Y CB -1.011 37.435 38.460 -0.024 0.000 0.976 78 Y HN 0.149 nan 8.280 nan 0.000 0.483 79 T N -0.864 113.500 114.554 -0.316 0.000 2.624 79 T HA -0.329 4.021 4.350 0.000 0.000 0.268 79 T C 1.730 176.292 174.700 -0.230 0.000 1.041 79 T CA 2.121 63.990 62.100 -0.385 0.000 1.159 79 T CB -0.866 67.930 68.868 -0.120 0.000 0.863 79 T HN 0.611 nan 8.240 nan 0.000 0.434 80 Q N 0.689 120.428 119.800 -0.103 0.000 2.084 80 Q HA 0.105 4.445 4.340 0.000 0.000 0.202 80 Q C 2.498 178.480 176.000 -0.031 0.000 0.978 80 Q CA 1.201 56.974 55.803 -0.050 0.000 0.844 80 Q CB -0.417 28.314 28.738 -0.012 0.000 0.898 80 Q HN 0.506 nan 8.270 nan 0.000 0.426 81 L N 0.767 121.976 121.223 -0.023 0.000 2.012 81 L HA -0.243 4.097 4.340 0.000 0.000 0.210 81 L C 2.159 179.027 176.870 -0.003 0.000 1.073 81 L CA 1.248 56.110 54.840 0.037 0.000 0.748 81 L CB -0.180 41.909 42.059 0.051 0.000 0.891 81 L HN 0.250 nan 8.230 nan 0.000 0.431 82 I N -0.101 120.397 120.570 -0.119 0.000 2.248 82 I HA -0.343 3.827 4.170 0.000 0.000 0.248 82 I C 2.466 178.554 176.117 -0.047 0.000 1.107 82 I CA 1.464 62.694 61.300 -0.116 0.000 1.373 82 I CB -0.402 37.456 38.000 -0.237 0.000 1.055 82 I HN 0.377 nan 8.210 nan 0.000 0.418 83 E N 1.860 122.035 120.200 -0.042 0.000 2.021 83 E HA -0.252 4.098 4.350 0.000 0.000 0.200 83 E C 2.205 178.825 176.600 0.033 0.000 1.015 83 E CA 1.798 58.191 56.400 -0.010 0.000 0.824 83 E CB -0.216 29.476 29.700 -0.014 0.000 0.762 83 E HN 0.327 nan 8.360 nan 0.000 0.454 84 R N -0.733 119.816 120.500 0.081 0.000 2.293 84 R HA -0.065 4.275 4.340 0.000 0.000 0.219 84 R C 1.110 177.511 176.300 0.168 0.000 1.091 84 R CA 0.903 57.094 56.100 0.152 0.000 1.004 84 R CB -0.104 30.362 30.300 0.277 0.000 0.865 84 R HN 0.209 nan 8.270 nan 0.000 0.469 85 L N -1.276 120.007 121.223 0.099 0.000 2.858 85 L HA 0.304 4.645 4.340 0.000 0.000 0.251 85 L C 0.986 177.871 176.870 0.026 0.000 1.149 85 L CA 0.242 55.112 54.840 0.051 0.000 0.955 85 L CB 0.561 42.621 42.059 0.002 0.000 1.289 85 L HN 0.164 nan 8.230 nan 0.000 0.542 86 G N 1.004 109.816 108.800 0.021 0.000 2.450 86 G HA2 -0.279 3.681 3.960 0.000 0.000 0.302 86 G HA3 -0.279 3.681 3.960 0.000 0.000 0.302 86 G C 0.397 175.299 174.900 0.002 0.000 0.957 86 G CA 0.761 45.866 45.100 0.008 0.000 1.005 86 G HN 0.301 nan 8.290 nan 0.000 0.514 87 L N -2.331 118.888 121.223 -0.005 0.000 2.751 87 L HA 0.605 4.946 4.340 0.000 0.000 0.241 87 L C 1.767 178.636 176.870 -0.001 0.000 1.146 87 L CA -1.119 53.721 54.840 0.001 0.000 0.879 87 L CB 0.293 42.356 42.059 0.006 0.000 1.687 87 L HN 0.214 nan 8.230 nan 0.000 0.527 88 R N 1.103 121.614 120.500 0.019 0.000 3.314 88 R HA -0.227 4.113 4.340 0.000 0.000 0.243 88 R C -0.518 175.792 176.300 0.017 0.000 0.954 88 R CA 0.417 56.537 56.100 0.033 0.000 0.645 88 R CB -1.115 29.224 30.300 0.065 0.000 1.022 88 R HN 0.594 nan 8.270 nan 0.000 0.468 89 R N 0.000 120.506 120.500 0.010 0.000 2.786 89 R HA 0.000 4.340 4.340 0.000 0.000 0.208 89 R CA 0.000 56.103 56.100 0.006 0.000 0.921 89 R CB 0.000 30.306 30.300 0.011 0.000 0.687 89 R HN 0.000 nan 8.270 nan 0.000 0.535