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 2aq2_1_A DATA FIRST_RESID 1 DATA SEQUENCE EAAVTQSPRN KVAVTGEKVT LScQQTNNHN NMYWYRQDTG HGLRLIHYSY DATA SEQUENCE GVGNTEKGDI PDGXYEASRP SQEQFSLILE SATPSQTSVY FcASGGGGTL DATA SEQUENCE YXXXXXXFGA GTRLSVL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.571 176.600 -0.048 0.000 1.382 1 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 1 E CB 0.000 29.677 29.700 -0.037 0.000 0.812 2 A N 1.918 124.718 122.820 -0.033 0.000 2.492 2 A HA 0.470 4.790 4.320 -0.000 0.000 0.254 2 A C 1.142 178.681 177.584 -0.075 0.000 1.091 2 A CA 0.864 52.879 52.037 -0.037 0.000 0.768 2 A CB 0.500 19.500 19.000 0.000 0.000 1.028 2 A HN 0.732 nan 8.150 nan 0.000 0.498 3 A N 2.976 125.709 122.820 -0.146 0.000 1.917 3 A HA 0.130 4.450 4.320 -0.000 0.000 0.219 3 A C 0.889 178.418 177.584 -0.093 0.000 1.182 3 A CA 2.024 53.914 52.037 -0.245 0.000 0.633 3 A CB -0.372 18.267 19.000 -0.601 0.000 0.819 3 A HN 1.109 nan 8.150 nan 0.000 0.448 4 V N -0.018 119.888 119.914 -0.014 0.000 2.525 4 V HA 0.426 4.546 4.120 -0.000 0.000 0.299 4 V C -0.690 175.433 176.094 0.048 0.000 1.034 4 V CA -0.569 61.753 62.300 0.036 0.000 0.863 4 V CB 1.701 33.571 31.823 0.078 0.000 0.999 4 V HN 0.231 nan 8.190 nan 0.000 0.423 5 T N 4.960 119.540 114.554 0.043 0.000 2.794 5 T HA 0.532 4.882 4.350 -0.000 0.000 0.280 5 T C -0.440 174.305 174.700 0.075 0.000 0.987 5 T CA -0.454 61.679 62.100 0.056 0.000 0.993 5 T CB 1.439 70.334 68.868 0.044 0.000 0.939 5 T HN 0.673 nan 8.240 nan 0.000 0.449 6 Q N 1.298 121.155 119.800 0.095 0.000 2.266 6 Q HA 0.720 5.060 4.340 -0.000 0.000 0.261 6 Q C -0.672 175.405 176.000 0.127 0.000 0.985 6 Q CA -0.764 55.125 55.803 0.143 0.000 0.873 6 Q CB 2.056 30.899 28.738 0.175 0.000 1.306 6 Q HN 0.606 nan 8.270 nan 0.000 0.447 7 S N 1.743 117.531 115.700 0.146 0.000 2.566 7 S HA 0.532 5.002 4.470 -0.000 0.000 0.273 7 S C -2.721 171.922 174.600 0.073 0.000 1.157 7 S CA -1.281 56.975 58.200 0.092 0.000 0.938 7 S CB 1.305 64.548 63.200 0.070 0.000 1.087 7 S HN 0.356 nan 8.310 nan 0.000 0.474 8 P HA 0.400 nan 4.420 nan 0.000 0.276 8 P C 0.171 177.500 177.300 0.048 0.000 1.261 8 P CA -0.499 62.621 63.100 0.034 0.000 0.800 8 P CB 0.641 32.348 31.700 0.012 0.000 1.066 9 R N 0.053 120.578 120.500 0.041 0.000 2.173 9 R HA 0.202 4.542 4.340 -0.000 0.000 0.208 9 R C 0.333 176.651 176.300 0.030 0.000 1.035 9 R CA 0.739 56.863 56.100 0.040 0.000 1.004 9 R CB -0.238 30.084 30.300 0.037 0.000 0.917 9 R HN 0.565 nan 8.270 nan 0.000 0.462 10 N N 0.808 119.523 118.700 0.025 0.000 2.260 10 N HA 0.204 4.944 4.740 -0.000 0.000 0.293 10 N C -1.387 174.132 175.510 0.015 0.000 1.058 10 N CA -0.538 52.525 53.050 0.022 0.000 0.824 10 N CB 2.884 41.383 38.487 0.020 0.000 1.551 10 N HN -0.208 nan 8.380 nan 0.000 0.475 11 K N 1.041 121.450 120.400 0.016 0.000 2.535 11 K HA 0.452 4.771 4.320 -0.000 0.000 0.251 11 K C -1.872 174.733 176.600 0.009 0.000 0.942 11 K CA -0.488 55.801 56.287 0.004 0.000 0.798 11 K CB 1.608 34.099 32.500 -0.015 0.000 1.267 11 K HN 0.206 nan 8.250 nan 0.000 0.434 12 V N 3.233 123.149 119.914 0.003 0.000 2.378 12 V HA 0.847 4.967 4.120 -0.000 0.000 0.288 12 V C -0.500 175.591 176.094 -0.005 0.000 1.016 12 V CA -0.643 61.659 62.300 0.004 0.000 0.840 12 V CB 1.150 32.976 31.823 0.005 0.000 0.994 12 V HN 0.900 nan 8.190 nan 0.000 0.431 13 A N 4.375 127.191 122.820 -0.007 0.000 2.380 13 A HA 0.936 5.256 4.320 -0.000 0.000 0.315 13 A C -0.374 177.202 177.584 -0.013 0.000 1.101 13 A CA -0.627 51.400 52.037 -0.016 0.000 0.771 13 A CB 1.991 20.974 19.000 -0.029 0.000 1.287 13 A HN 1.287 nan 8.150 nan 0.000 0.436 14 V N -0.418 119.486 119.914 -0.017 0.000 2.644 14 V HA 0.617 4.737 4.120 -0.000 0.000 0.295 14 V C 0.358 176.439 176.094 -0.021 0.000 1.053 14 V CA -0.408 61.882 62.300 -0.016 0.000 0.987 14 V CB 0.760 32.574 31.823 -0.015 0.000 1.006 14 V HN 0.841 nan 8.190 nan 0.000 0.472 15 T N 4.044 118.587 114.554 -0.019 0.000 2.905 15 T HA 0.407 4.757 4.350 -0.000 0.000 0.299 15 T C 1.356 176.038 174.700 -0.029 0.000 1.024 15 T CA 1.440 63.526 62.100 -0.024 0.000 1.151 15 T CB 0.224 69.081 68.868 -0.019 0.000 0.987 15 T HN 2.102 nan 8.240 nan 0.000 0.535 16 G N 2.577 111.354 108.800 -0.039 0.000 2.199 16 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.254 16 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.254 16 G C 0.034 174.908 174.900 -0.044 0.000 0.982 16 G CA 0.244 45.319 45.100 -0.041 0.000 0.632 16 G HN 0.805 nan 8.290 nan 0.000 0.529 17 E N 0.801 120.974 120.200 -0.044 0.000 2.383 17 E HA 0.380 4.730 4.350 -0.000 0.000 0.264 17 E C 0.352 176.915 176.600 -0.061 0.000 1.050 17 E CA -0.451 55.921 56.400 -0.046 0.000 0.896 17 E CB 0.348 30.024 29.700 -0.041 0.000 0.982 17 E HN 0.279 nan 8.360 nan 0.000 0.424 18 K N 3.231 123.595 120.400 -0.060 0.000 2.276 18 K HA 0.233 4.553 4.320 -0.000 0.000 0.285 18 K C -1.388 175.163 176.600 -0.080 0.000 1.062 18 K CA -0.477 55.767 56.287 -0.073 0.000 0.918 18 K CB 0.799 33.262 32.500 -0.062 0.000 1.055 18 K HN 0.232 nan 8.250 nan 0.000 0.477 19 V N 3.595 123.446 119.914 -0.106 0.000 2.540 19 V HA 0.311 4.431 4.120 -0.000 0.000 0.302 19 V C -0.459 175.540 176.094 -0.157 0.000 1.035 19 V CA -0.778 61.448 62.300 -0.123 0.000 0.873 19 V CB 1.969 33.709 31.823 -0.140 0.000 0.992 19 V HN 0.811 nan 8.190 nan 0.000 0.428 20 T N 6.197 120.663 114.554 -0.147 0.000 2.812 20 T HA 0.619 4.969 4.350 -0.000 0.000 0.282 20 T C -0.500 174.089 174.700 -0.185 0.000 0.990 20 T CA -0.352 61.646 62.100 -0.170 0.000 0.960 20 T CB 0.953 69.755 68.868 -0.110 0.000 0.948 20 T HN 0.362 nan 8.240 nan 0.000 0.438 21 L N 2.708 123.751 121.223 -0.300 0.000 2.282 21 L HA 0.544 4.884 4.340 -0.000 0.000 0.288 21 L C 0.291 177.145 176.870 -0.027 0.000 1.033 21 L CA -0.734 53.955 54.840 -0.252 0.000 0.807 21 L CB 1.522 43.203 42.059 -0.631 0.000 1.209 21 L HN 0.560 nan 8.230 nan 0.000 0.423 22 S N 1.632 117.422 115.700 0.151 0.000 2.525 22 S HA 0.441 4.911 4.470 -0.000 0.000 0.290 22 S C -0.653 174.169 174.600 0.369 0.000 1.152 22 S CA -0.546 57.797 58.200 0.237 0.000 1.072 22 S CB 1.736 65.013 63.200 0.128 0.000 1.027 22 S HN 0.715 nan 8.310 nan 0.000 0.500 23 c N 3.802 122.608 118.600 0.344 0.000 2.396 23 c HA 0.602 5.172 4.570 -0.000 0.000 0.321 23 c C -0.805 173.365 174.090 0.133 0.000 1.233 23 c CA -0.362 56.075 56.329 0.179 0.000 1.440 23 c CB 0.526 43.014 42.510 -0.037 0.000 2.110 23 c HN 0.923 nan 8.230 nan 0.000 0.473 24 Q N 4.260 124.112 119.800 0.087 0.000 2.327 24 Q HA 0.439 4.779 4.340 -0.000 0.000 0.270 24 Q C -0.699 175.325 176.000 0.040 0.000 1.022 24 Q CA -0.172 55.670 55.803 0.067 0.000 0.773 24 Q CB 1.604 30.376 28.738 0.057 0.000 1.251 24 Q HN 0.912 nan 8.270 nan 0.000 0.457 25 Q N 0.762 120.582 119.800 0.033 0.000 2.193 25 Q HA 0.501 4.841 4.340 -0.000 0.000 0.246 25 Q C 0.195 176.179 176.000 -0.026 0.000 0.959 25 Q CA -0.426 55.383 55.803 0.011 0.000 0.904 25 Q CB 1.384 30.144 28.738 0.038 0.000 1.238 25 Q HN 0.596 nan 8.270 nan 0.000 0.469 26 T N -3.284 111.230 114.554 -0.067 0.000 3.003 26 T HA 0.212 4.562 4.350 -0.000 0.000 0.261 26 T C 0.378 174.999 174.700 -0.133 0.000 1.003 26 T CA 0.117 62.166 62.100 -0.084 0.000 0.917 26 T CB -0.272 68.549 68.868 -0.079 0.000 1.084 26 T HN 0.675 nan 8.240 nan 0.000 0.522 27 N N 2.064 120.637 118.700 -0.210 0.000 2.280 27 N HA 0.190 4.930 4.740 -0.000 0.000 0.192 27 N C -0.125 175.136 175.510 -0.415 0.000 1.109 27 N CA -0.269 52.566 53.050 -0.358 0.000 0.855 27 N CB 0.081 38.240 38.487 -0.548 0.000 0.974 27 N HN 0.153 nan 8.380 nan 0.000 0.482 28 N N 1.600 120.152 118.700 -0.247 0.000 2.721 28 N HA -0.189 4.551 4.740 -0.000 0.000 0.249 28 N C -1.120 174.330 175.510 -0.099 0.000 1.072 28 N CA 0.790 53.760 53.050 -0.133 0.000 0.710 28 N CB -1.279 37.158 38.487 -0.083 0.000 0.993 28 N HN 0.479 nan 8.380 nan 0.000 0.547 29 H N 0.533 119.618 119.070 0.025 0.000 2.790 29 H HA 0.109 4.665 4.556 0.000 0.000 0.358 29 H C 1.607 176.927 175.328 -0.014 0.000 1.103 29 H CA -0.045 56.015 56.048 0.021 0.000 1.426 29 H CB 0.787 30.572 29.762 0.039 0.000 1.424 29 H HN 0.130 nan 8.280 nan 0.000 0.599 30 N N 1.411 120.190 118.700 0.132 0.000 2.244 30 N HA -0.118 4.622 4.740 -0.000 0.000 0.183 30 N C -0.154 175.339 175.510 -0.029 0.000 1.016 30 N CA 0.851 53.929 53.050 0.046 0.000 0.866 30 N CB 0.157 38.682 38.487 0.063 0.000 0.980 30 N HN 0.503 nan 8.380 nan 0.000 0.430 31 N N 0.609 119.285 118.700 -0.041 0.000 2.421 31 N HA 0.323 5.063 4.740 -0.000 0.000 0.285 31 N C -0.358 174.948 175.510 -0.340 0.000 1.027 31 N CA 0.042 52.940 53.050 -0.254 0.000 0.918 31 N CB 1.799 40.153 38.487 -0.222 0.000 1.152 31 N HN 0.037 nan 8.380 nan 0.000 0.485 32 M N 1.618 120.839 119.600 -0.632 0.000 2.619 32 M HA 0.481 4.961 4.480 -0.000 0.000 0.297 32 M C -1.494 174.435 176.300 -0.618 0.000 1.229 32 M CA -0.711 54.303 55.300 -0.477 0.000 0.860 32 M CB 2.214 34.584 32.600 -0.384 0.000 1.741 32 M HN 0.387 nan 8.290 nan 0.000 0.462 33 Y N -0.806 119.517 120.300 0.039 0.000 2.513 33 Y HA 0.437 4.987 4.550 -0.000 0.000 0.340 33 Y C -1.587 174.367 175.900 0.090 0.000 1.055 33 Y CA -0.678 57.490 58.100 0.114 0.000 1.020 33 Y CB 1.640 40.080 38.460 -0.033 0.000 1.301 33 Y HN 0.651 nan 8.280 nan 0.000 0.453 34 W N 2.912 124.366 121.300 0.257 0.000 2.532 34 W HA 0.635 5.294 4.660 -0.001 0.000 0.321 34 W C -1.379 175.095 176.519 -0.075 0.000 1.037 34 W CA -0.587 56.832 57.345 0.122 0.000 1.220 34 W CB 1.251 30.698 29.460 -0.021 0.000 1.361 34 W HN 0.424 nan 8.180 nan 0.000 0.468 35 Y N 2.316 122.962 120.300 0.576 0.000 2.549 35 Y HA 0.600 5.150 4.550 -0.000 0.000 0.339 35 Y C 0.237 176.351 175.900 0.358 0.000 1.053 35 Y CA -1.388 56.942 58.100 0.383 0.000 1.105 35 Y CB 1.878 40.537 38.460 0.332 0.000 1.258 35 Y HN 0.317 nan 8.280 nan 0.000 0.478 36 R N 0.983 121.665 120.500 0.304 0.000 2.670 36 R HA 0.523 4.863 4.340 -0.000 0.000 0.289 36 R C -1.435 174.915 176.300 0.082 0.000 0.965 36 R CA -1.115 54.983 56.100 -0.002 0.000 0.899 36 R CB 1.815 31.892 30.300 -0.371 0.000 1.173 36 R HN 0.680 nan 8.270 nan 0.000 0.456 37 Q N 1.815 121.656 119.800 0.068 0.000 2.294 37 Q HA 0.117 4.457 4.340 -0.000 0.000 0.257 37 Q C -1.035 174.990 176.000 0.042 0.000 0.955 37 Q CA -0.569 55.292 55.803 0.096 0.000 0.936 37 Q CB 1.240 30.090 28.738 0.187 0.000 1.188 37 Q HN 0.497 nan 8.270 nan 0.000 0.420 38 D N 2.850 123.285 120.400 0.058 0.000 2.358 38 D HA 0.004 4.643 4.640 -0.000 0.000 0.258 38 D C -0.283 176.101 176.300 0.140 0.000 1.223 38 D CA 0.309 54.356 54.000 0.078 0.000 0.886 38 D CB 0.759 41.603 40.800 0.073 0.000 1.120 38 D HN 0.533 nan 8.370 nan 0.000 0.482 39 T N 0.544 115.171 114.554 0.122 0.000 2.750 39 T HA 0.228 4.578 4.350 -0.000 0.000 0.277 39 T C 1.363 176.145 174.700 0.137 0.000 0.996 39 T CA -0.034 62.132 62.100 0.109 0.000 1.195 39 T CB 0.356 69.271 68.868 0.078 0.000 0.963 39 T HN 0.647 nan 8.240 nan 0.000 0.516 40 G N 2.840 111.629 108.800 -0.018 0.000 2.166 40 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.260 40 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.260 40 G C 0.059 174.657 174.900 -0.504 0.000 0.986 40 G CA 0.966 45.932 45.100 -0.223 0.000 0.683 40 G HN 1.079 nan 8.290 nan 0.000 0.527 41 H N -1.079 117.972 119.070 -0.032 0.000 4.047 41 H HA 0.673 5.229 4.556 -0.000 0.000 0.380 41 H C 1.222 176.514 175.328 -0.060 0.000 1.508 41 H CA 0.087 56.111 56.048 -0.039 0.000 1.245 41 H CB -0.091 29.656 29.762 -0.024 0.000 0.942 41 H HN 0.420 nan 8.280 nan 0.000 0.775 42 G N -0.096 108.767 108.800 0.105 0.000 2.557 42 G HA2 0.500 4.460 3.960 -0.000 0.000 0.302 42 G HA3 0.500 4.460 3.960 -0.000 0.000 0.302 42 G C -0.898 173.994 174.900 -0.015 0.000 1.311 42 G CA -0.761 44.335 45.100 -0.008 0.000 1.030 42 G HN 0.323 nan 8.290 nan 0.000 0.509 43 L N 0.728 121.904 121.223 -0.079 0.000 2.326 43 L HA 0.427 4.767 4.340 -0.000 0.000 0.278 43 L C 0.284 177.223 176.870 0.115 0.000 1.092 43 L CA -0.538 54.284 54.840 -0.030 0.000 0.810 43 L CB 0.952 42.833 42.059 -0.298 0.000 1.153 43 L HN 0.261 nan 8.230 nan 0.000 0.439 44 R N 3.261 123.898 120.500 0.227 0.000 2.387 44 R HA 0.389 4.729 4.340 -0.000 0.000 0.314 44 R C -0.875 175.609 176.300 0.307 0.000 0.958 44 R CA -1.155 55.077 56.100 0.220 0.000 0.846 44 R CB 2.068 32.435 30.300 0.111 0.000 1.147 44 R HN 0.336 nan 8.270 nan 0.000 0.447 45 L N 4.299 125.665 121.223 0.238 0.000 2.410 45 L HA 0.159 4.499 4.340 -0.000 0.000 0.273 45 L C 0.900 177.745 176.870 -0.043 0.000 1.144 45 L CA 0.627 55.447 54.840 -0.033 0.000 0.863 45 L CB 0.380 42.408 42.059 -0.051 0.000 1.140 45 L HN 0.674 nan 8.230 nan 0.000 0.463 46 I N 3.532 124.046 120.570 -0.094 0.000 2.522 46 I HA 0.106 4.275 4.170 -0.000 0.000 0.240 46 I C 0.269 176.199 176.117 -0.312 0.000 1.078 46 I CA 0.073 61.243 61.300 -0.217 0.000 1.422 46 I CB -0.026 37.764 38.000 -0.349 0.000 1.188 46 I HN 0.512 nan 8.210 nan 0.000 0.442 47 H N -1.026 118.131 119.070 0.146 0.000 3.016 47 H HA 0.428 4.984 4.556 0.000 0.000 0.362 47 H C -1.554 174.041 175.328 0.445 0.000 1.233 47 H CA -0.584 55.613 56.048 0.249 0.000 1.124 47 H CB 2.263 32.141 29.762 0.194 0.000 1.850 47 H HN -0.001 nan 8.280 nan 0.000 0.549 48 Y N -1.125 119.346 120.300 0.285 0.000 2.705 48 Y HA 0.697 5.247 4.550 -0.000 0.000 0.332 48 Y C -0.651 175.052 175.900 -0.327 0.000 1.157 48 Y CA -1.289 56.783 58.100 -0.046 0.000 1.091 48 Y CB 1.353 39.619 38.460 -0.324 0.000 1.301 48 Y HN 0.455 nan 8.280 nan 0.000 0.488 49 S N -0.584 114.652 115.700 -0.773 0.000 2.546 49 S HA 0.437 4.907 4.470 -0.000 0.000 0.272 49 S C -1.431 172.785 174.600 -0.641 0.000 1.140 49 S CA -0.548 57.193 58.200 -0.765 0.000 0.920 49 S CB 0.550 63.125 63.200 -1.042 0.000 1.083 49 S HN 0.639 nan 8.310 nan 0.000 0.476 50 Y N 3.001 123.141 120.300 -0.266 0.000 2.466 50 Y HA 0.490 5.040 4.550 -0.000 0.000 0.272 50 Y C 1.483 177.299 175.900 -0.139 0.000 1.169 50 Y CA 0.689 58.694 58.100 -0.158 0.000 1.285 50 Y CB 0.607 39.015 38.460 -0.088 0.000 1.078 50 Y HN 0.982 nan 8.280 nan 0.000 0.523 51 G N -1.342 107.427 108.800 -0.051 0.000 2.337 51 G HA2 0.204 4.164 3.960 -0.000 0.000 0.298 51 G HA3 0.204 4.164 3.960 -0.000 0.000 0.298 51 G C -1.698 173.167 174.900 -0.059 0.000 1.335 51 G CA -1.107 43.967 45.100 -0.043 0.000 0.875 51 G HN -0.221 nan 8.290 nan 0.000 0.579 52 V N 1.216 121.111 119.914 -0.032 0.000 2.599 52 V HA 0.385 4.505 4.120 -0.000 0.000 0.300 52 V C 1.861 177.948 176.094 -0.012 0.000 1.034 52 V CA 2.174 64.463 62.300 -0.018 0.000 1.115 52 V CB 0.603 32.424 31.823 -0.005 0.000 0.934 52 V HN 2.658 nan 8.190 nan 0.000 0.485 53 G N 3.498 112.296 108.800 -0.003 0.000 2.148 53 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.254 53 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.254 53 G C 0.196 175.091 174.900 -0.008 0.000 0.981 53 G CA 0.385 45.485 45.100 0.000 0.000 0.670 53 G HN 0.852 nan 8.290 nan 0.000 0.528 54 N N 0.207 118.892 118.700 -0.026 0.000 2.314 54 N HA 0.631 5.371 4.740 -0.000 0.000 0.294 54 N C -0.339 175.124 175.510 -0.079 0.000 1.029 54 N CA 0.565 53.593 53.050 -0.037 0.000 0.845 54 N CB 2.019 40.500 38.487 -0.010 0.000 1.321 54 N HN 0.461 nan 8.380 nan 0.000 0.481 55 T N -0.183 114.329 114.554 -0.070 0.000 2.903 55 T HA 0.545 4.895 4.350 -0.000 0.000 0.299 55 T C -1.105 173.499 174.700 -0.159 0.000 1.093 55 T CA -0.737 61.307 62.100 -0.093 0.000 1.002 55 T CB 2.389 71.272 68.868 0.025 0.000 1.127 55 T HN 0.370 nan 8.240 nan 0.000 0.488 56 E N 1.084 121.098 120.200 -0.311 0.000 2.340 56 E HA 0.392 4.742 4.350 -0.000 0.000 0.273 56 E C -0.904 175.649 176.600 -0.078 0.000 0.891 56 E CA -0.917 55.266 56.400 -0.361 0.000 0.757 56 E CB 2.575 31.744 29.700 -0.884 0.000 1.231 56 E HN 0.638 nan 8.360 nan 0.000 0.439 57 K N 0.693 121.165 120.400 0.120 0.000 2.368 57 K HA 0.373 4.693 4.320 -0.000 0.000 0.282 57 K C 0.622 177.367 176.600 0.242 0.000 1.035 57 K CA -0.070 56.334 56.287 0.194 0.000 0.973 57 K CB 0.921 33.510 32.500 0.148 0.000 0.957 57 K HN 0.583 nan 8.250 nan 0.000 0.474 58 G N 1.302 110.189 108.800 0.144 0.000 2.714 58 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.197 58 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.197 58 G C 0.247 175.194 174.900 0.078 0.000 1.449 58 G CA -0.265 44.937 45.100 0.170 0.000 1.065 58 G HN 0.596 nan 8.290 nan 0.000 0.575 59 D N -0.159 120.273 120.400 0.054 0.000 2.194 59 D HA -0.059 4.581 4.640 -0.000 0.000 0.204 59 D C 1.322 177.643 176.300 0.035 0.000 0.964 59 D CA 0.817 54.846 54.000 0.049 0.000 0.846 59 D CB 0.341 41.174 40.800 0.054 0.000 0.962 59 D HN 0.288 nan 8.370 nan 0.000 0.490 60 I N -1.336 119.242 120.570 0.013 0.000 2.954 60 I HA 0.252 4.422 4.170 -0.000 0.000 0.312 60 I C -2.374 173.756 176.117 0.022 0.000 1.391 60 I CA -1.741 59.580 61.300 0.035 0.000 0.906 60 I CB 1.210 39.251 38.000 0.069 0.000 2.079 60 I HN -0.315 nan 8.210 nan 0.000 0.618 61 P HA -0.010 nan 4.420 nan 0.000 0.225 61 P C 0.037 177.438 177.300 0.167 0.000 1.156 61 P CA 0.611 63.638 63.100 -0.121 0.000 0.787 61 P CB 0.173 31.790 31.700 -0.137 0.000 0.802 62 D N 0.904 121.393 120.400 0.148 0.000 2.488 62 D HA 0.332 4.972 4.640 -0.000 0.000 0.238 62 D C 1.414 177.751 176.300 0.062 0.000 1.138 62 D CA 1.465 55.532 54.000 0.110 0.000 0.873 62 D CB -0.042 40.796 40.800 0.064 0.000 1.183 62 D HN 0.231 nan 8.370 nan 0.000 0.458 66 E N 1.123 121.397 120.200 0.124 0.000 2.334 66 E HA 0.948 5.298 4.350 -0.000 0.000 0.256 66 E C -1.078 175.375 176.600 -0.245 0.000 0.958 66 E CA -1.431 54.909 56.400 -0.100 0.000 0.821 66 E CB 2.531 32.178 29.700 -0.089 0.000 1.269 66 E HN 0.608 nan 8.360 nan 0.000 0.413 67 A N 0.440 123.051 122.820 -0.347 0.000 2.606 67 A HA 0.671 4.991 4.320 -0.000 0.000 0.293 67 A C -1.387 176.132 177.584 -0.107 0.000 1.082 67 A CA -0.556 51.303 52.037 -0.296 0.000 0.685 67 A CB 2.141 20.927 19.000 -0.356 0.000 1.284 67 A HN 0.302 nan 8.150 nan 0.000 0.408 68 S N -0.649 115.046 115.700 -0.008 0.000 2.548 68 S HA 0.669 5.139 4.470 -0.000 0.000 0.276 68 S C -1.106 173.674 174.600 0.300 0.000 1.129 68 S CA -0.486 57.778 58.200 0.107 0.000 0.931 68 S CB 1.431 64.650 63.200 0.033 0.000 1.068 68 S HN 0.944 nan 8.310 nan 0.000 0.480 69 R N 4.885 125.537 120.500 0.254 0.000 2.587 69 R HA 0.467 4.807 4.340 -0.000 0.000 0.283 69 R C -2.015 174.343 176.300 0.098 0.000 1.472 69 R CA -1.942 54.287 56.100 0.214 0.000 1.578 69 R CB 0.862 31.190 30.300 0.046 0.000 1.130 69 R HN 0.456 nan 8.270 nan 0.000 0.602 70 P HA 0.032 nan 4.420 nan 0.000 0.231 70 P C -0.616 176.708 177.300 0.040 0.000 1.168 70 P CA 0.485 63.617 63.100 0.054 0.000 0.779 70 P CB 0.553 32.284 31.700 0.052 0.000 0.844 71 S N -2.291 113.436 115.700 0.046 0.000 2.625 71 S HA 0.295 4.765 4.470 -0.000 0.000 0.271 71 S C 0.793 175.407 174.600 0.023 0.000 1.161 71 S CA -0.576 57.642 58.200 0.029 0.000 0.820 71 S CB 1.749 64.967 63.200 0.030 0.000 1.137 71 S HN -0.226 nan 8.310 nan 0.000 0.470 72 Q N 1.028 120.833 119.800 0.009 0.000 2.170 72 Q HA -0.120 4.220 4.340 -0.000 0.000 0.203 72 Q C 1.794 177.797 176.000 0.005 0.000 0.976 72 Q CA 2.366 58.168 55.803 -0.002 0.000 0.858 72 Q CB -0.144 28.590 28.738 -0.007 0.000 0.907 72 Q HN 0.802 nan 8.270 nan 0.000 0.433 73 E N -0.646 119.564 120.200 0.017 0.000 2.385 73 E HA -0.067 4.283 4.350 -0.000 0.000 0.194 73 E C 0.029 176.666 176.600 0.062 0.000 1.013 73 E CA 0.235 56.649 56.400 0.024 0.000 0.866 73 E CB 0.135 29.843 29.700 0.014 0.000 0.832 73 E HN 0.214 nan 8.360 nan 0.000 0.500 74 Q N 0.268 120.122 119.800 0.090 0.000 2.331 74 Q HA 0.409 4.749 4.340 -0.000 0.000 0.267 74 Q C -2.126 174.032 176.000 0.262 0.000 1.006 74 Q CA -0.772 55.119 55.803 0.147 0.000 0.818 74 Q CB 1.131 29.937 28.738 0.114 0.000 1.276 74 Q HN 0.074 nan 8.270 nan 0.000 0.450 75 F N 2.681 122.694 119.950 0.105 0.000 2.553 75 F HA 0.595 5.122 4.527 -0.000 0.000 0.335 75 F C -1.155 174.873 175.800 0.379 0.000 1.148 75 F CA -0.754 57.348 58.000 0.170 0.000 0.963 75 F CB 1.614 40.673 39.000 0.099 0.000 1.217 75 F HN 0.514 nan 8.300 nan 0.000 0.441 76 S N 5.899 121.671 115.700 0.120 0.000 2.525 76 S HA 0.665 5.135 4.470 -0.000 0.000 0.290 76 S C -1.123 173.260 174.600 -0.362 0.000 1.152 76 S CA -0.545 57.645 58.200 -0.017 0.000 1.072 76 S CB 1.714 64.901 63.200 -0.021 0.000 1.027 76 S HN 0.594 nan 8.310 nan 0.000 0.500 77 L N 3.628 124.489 121.223 -0.603 0.000 2.322 77 L HA 0.674 5.014 4.340 -0.000 0.000 0.281 77 L C -1.535 175.050 176.870 -0.475 0.000 1.014 77 L CA -0.307 54.034 54.840 -0.832 0.000 0.815 77 L CB 0.850 41.916 42.059 -1.655 0.000 1.247 77 L HN 0.557 nan 8.230 nan 0.000 0.421 78 I N 5.811 126.216 120.570 -0.274 0.000 2.418 78 I HA 0.354 4.524 4.170 -0.000 0.000 0.287 78 I C -1.117 174.933 176.117 -0.111 0.000 1.008 78 I CA -0.308 60.885 61.300 -0.179 0.000 1.104 78 I CB 1.707 39.626 38.000 -0.135 0.000 1.264 78 I HN 0.321 nan 8.210 nan 0.000 0.438 79 L N 6.225 127.359 121.223 -0.149 0.000 2.272 79 L HA 0.376 4.716 4.340 -0.000 0.000 0.284 79 L C 1.232 178.015 176.870 -0.144 0.000 1.045 79 L CA 0.014 54.745 54.840 -0.182 0.000 0.842 79 L CB 0.879 42.810 42.059 -0.215 0.000 1.224 79 L HN 0.507 nan 8.230 nan 0.000 0.430 80 E N 0.754 120.879 120.200 -0.125 0.000 2.208 80 E HA -0.034 4.316 4.350 -0.000 0.000 0.193 80 E C 0.334 176.881 176.600 -0.087 0.000 0.988 80 E CA 0.676 57.020 56.400 -0.092 0.000 0.828 80 E CB 0.350 30.006 29.700 -0.073 0.000 0.763 80 E HN 0.387 nan 8.360 nan 0.000 0.478 81 S N -0.442 115.196 115.700 -0.103 0.000 2.571 81 S HA 0.600 5.070 4.470 -0.000 0.000 0.238 81 S C -0.994 173.545 174.600 -0.103 0.000 1.153 81 S CA -0.333 57.815 58.200 -0.087 0.000 1.141 81 S CB 0.348 63.506 63.200 -0.070 0.000 1.133 81 S HN 0.263 nan 8.310 nan 0.000 0.464 82 A N 3.621 126.384 122.820 -0.096 0.000 2.520 82 A HA 0.542 4.862 4.320 -0.000 0.000 0.245 82 A C 0.806 178.346 177.584 -0.073 0.000 1.072 82 A CA 0.331 52.309 52.037 -0.097 0.000 0.761 82 A CB -0.181 18.773 19.000 -0.076 0.000 1.004 82 A HN 0.989 nan 8.150 nan 0.000 0.499 83 T N 0.529 115.037 114.554 -0.076 0.000 2.940 83 T HA 0.607 4.956 4.350 -0.000 0.000 0.288 83 T C -2.224 172.464 174.700 -0.019 0.000 1.033 83 T CA -1.915 60.157 62.100 -0.048 0.000 1.033 83 T CB 1.685 70.520 68.868 -0.055 0.000 1.079 83 T HN 0.230 nan 8.240 nan 0.000 0.496 84 P HA -0.138 nan 4.420 nan 0.000 0.217 84 P C 1.802 179.116 177.300 0.024 0.000 1.148 84 P CA 1.376 64.481 63.100 0.010 0.000 0.828 84 P CB -0.127 31.577 31.700 0.006 0.000 0.783 85 S N -1.043 114.668 115.700 0.018 0.000 2.500 85 S HA -0.189 4.281 4.470 -0.000 0.000 0.239 85 S C 1.708 176.350 174.600 0.070 0.000 0.989 85 S CA 0.951 59.171 58.200 0.034 0.000 0.951 85 S CB -1.061 62.153 63.200 0.022 0.000 0.759 85 S HN 0.301 nan 8.310 nan 0.000 0.523 86 Q N 0.845 120.692 119.800 0.079 0.000 2.360 86 Q HA 0.154 4.494 4.340 -0.000 0.000 0.202 86 Q C -0.211 175.937 176.000 0.248 0.000 0.915 86 Q CA 0.040 55.955 55.803 0.187 0.000 0.943 86 Q CB 0.113 28.906 28.738 0.092 0.000 1.064 86 Q HN 0.416 nan 8.270 nan 0.000 0.511 87 T N 1.144 115.781 114.554 0.139 0.000 2.822 87 T HA 0.151 4.501 4.350 -0.000 0.000 0.288 87 T C -0.085 174.677 174.700 0.102 0.000 0.991 87 T CA 0.436 62.611 62.100 0.126 0.000 1.176 87 T CB 0.413 69.322 68.868 0.069 0.000 0.951 87 T HN 0.077 nan 8.240 nan 0.000 0.526 88 S N 1.926 117.690 115.700 0.106 0.000 2.688 88 S HA 0.400 4.870 4.470 -0.000 0.000 0.266 88 S C -1.434 173.119 174.600 -0.078 0.000 1.061 88 S CA -0.846 57.312 58.200 -0.070 0.000 0.844 88 S CB 0.677 63.677 63.200 -0.334 0.000 1.103 88 S HN 0.432 nan 8.310 nan 0.000 0.471 89 V N 2.802 122.621 119.914 -0.158 0.000 2.439 89 V HA 0.539 4.659 4.120 -0.000 0.000 0.282 89 V C -1.238 174.694 176.094 -0.270 0.000 1.039 89 V CA -0.244 61.982 62.300 -0.124 0.000 0.913 89 V CB 0.656 32.445 31.823 -0.056 0.000 0.983 89 V HN 0.743 nan 8.190 nan 0.000 0.460 90 Y N 3.827 124.078 120.300 -0.082 0.000 2.377 90 Y HA 0.697 5.247 4.550 0.001 0.000 0.339 90 Y C -0.455 175.455 175.900 0.017 0.000 1.011 90 Y CA -0.745 57.428 58.100 0.121 0.000 1.093 90 Y CB 1.802 40.365 38.460 0.172 0.000 1.201 90 Y HN 0.501 nan 8.280 nan 0.000 0.455 91 F N 1.814 122.104 119.950 0.568 0.000 2.529 91 F HA 0.482 5.010 4.527 0.001 0.000 0.320 91 F C -0.138 175.833 175.800 0.286 0.000 1.118 91 F CA -0.930 57.310 58.000 0.400 0.000 0.915 91 F CB 1.238 40.425 39.000 0.311 0.000 1.161 91 F HN 0.472 nan 8.300 nan 0.000 0.445 92 c N 3.158 121.740 118.600 -0.030 0.000 2.398 92 c HA 0.945 5.515 4.570 -0.000 0.000 0.364 92 c C -0.076 174.024 174.090 0.016 0.000 1.219 92 c CA -0.075 55.948 56.329 -0.510 0.000 2.312 92 c CB -0.226 41.681 42.510 -1.005 0.000 2.428 92 c HN 0.958 nan 8.230 nan 0.000 0.564 93 A N 3.202 126.039 122.820 0.028 0.000 2.515 93 A HA 0.877 5.197 4.320 -0.000 0.000 0.296 93 A C -0.548 177.088 177.584 0.087 0.000 1.094 93 A CA -0.132 51.865 52.037 -0.067 0.000 0.718 93 A CB 1.571 20.337 19.000 -0.391 0.000 1.307 93 A HN 1.645 nan 8.150 nan 0.000 0.408 94 S N -0.063 115.673 115.700 0.062 0.000 2.542 94 S HA 0.907 5.377 4.470 -0.000 0.000 0.293 94 S C -0.239 174.375 174.600 0.024 0.000 1.089 94 S CA -0.078 58.218 58.200 0.159 0.000 0.961 94 S CB 1.734 65.108 63.200 0.290 0.000 1.062 94 S HN 2.168 nan 8.310 nan 0.000 0.483 95 G N -0.435 108.322 108.800 -0.072 0.000 2.696 95 G HA2 0.835 4.795 3.960 -0.000 0.000 0.295 95 G HA3 0.835 4.795 3.960 -0.000 0.000 0.295 95 G C -0.367 174.290 174.900 -0.405 0.000 1.398 95 G CA -0.420 44.481 45.100 -0.331 0.000 0.920 95 G HN 1.633 nan 8.290 nan 0.000 0.492 96 G N -1.656 106.848 108.800 -0.493 0.000 2.358 96 G HA2 0.573 4.533 3.960 -0.000 0.000 0.303 96 G HA3 0.573 4.533 3.960 -0.000 0.000 0.303 96 G C 0.523 175.347 174.900 -0.126 0.000 1.537 96 G CA 0.880 45.866 45.100 -0.190 0.000 0.928 96 G HN 2.319 nan 8.290 nan 0.000 0.656 97 G N -0.931 107.858 108.800 -0.019 0.000 2.249 97 G HA2 0.360 4.320 3.960 -0.000 0.000 0.273 97 G HA3 0.360 4.320 3.960 -0.000 0.000 0.273 97 G C 1.913 176.796 174.900 -0.028 0.000 1.036 97 G CA 1.401 46.507 45.100 0.011 0.000 0.824 97 G HN 2.933 nan 8.290 nan 0.000 0.504 98 G N -1.790 106.969 108.800 -0.068 0.000 2.198 98 G HA2 0.217 4.176 3.960 -0.000 0.000 0.257 98 G HA3 0.217 4.176 3.960 -0.000 0.000 0.257 98 G C 0.580 175.392 174.900 -0.147 0.000 1.042 98 G CA 1.437 46.484 45.100 -0.087 0.000 0.791 98 G HN 2.751 nan 8.290 nan 0.000 0.502 99 T N -2.847 111.560 114.554 -0.245 0.000 2.906 99 T HA 0.773 5.123 4.350 -0.000 0.000 0.295 99 T C -0.888 173.485 174.700 -0.546 0.000 1.061 99 T CA -0.846 60.996 62.100 -0.429 0.000 1.000 99 T CB 2.705 71.265 68.868 -0.513 0.000 1.103 99 T HN 1.352 nan 8.240 nan 0.000 0.486 100 L N 2.484 123.318 121.223 -0.648 0.000 2.482 100 L HA 0.632 4.972 4.340 -0.000 0.000 0.269 100 L C -1.851 174.634 176.870 -0.642 0.000 0.967 100 L CA -0.584 53.906 54.840 -0.584 0.000 0.851 100 L CB 1.179 42.974 42.059 -0.440 0.000 1.242 100 L HN 0.882 nan 8.230 nan 0.000 0.404 109 G N 0.188 109.208 108.800 0.367 0.000 2.616 109 G HA2 0.474 4.434 3.960 -0.000 0.000 0.268 109 G HA3 0.474 4.434 3.960 -0.000 0.000 0.268 109 G C 0.534 175.654 174.900 0.367 0.000 1.213 109 G CA -0.086 45.174 45.100 0.268 0.000 0.926 109 G HN 1.021 nan 8.290 nan 0.000 0.523 110 A N -0.869 122.095 122.820 0.240 0.000 2.238 110 A HA 0.562 4.882 4.320 -0.000 0.000 0.208 110 A C 1.353 179.034 177.584 0.161 0.000 1.177 110 A CA 1.236 53.415 52.037 0.237 0.000 0.804 110 A CB -0.840 18.246 19.000 0.143 0.000 0.823 110 A HN 2.506 nan 8.150 nan 0.000 0.482 111 G N -2.261 106.523 108.800 -0.026 0.000 2.650 111 G HA2 0.160 4.120 3.960 -0.000 0.000 0.686 111 G HA3 0.160 4.120 3.960 -0.000 0.000 0.686 111 G C -0.583 174.204 174.900 -0.188 0.000 1.205 111 G CA -0.379 44.393 45.100 -0.546 0.000 0.781 111 G HN 0.572 nan 8.290 nan 0.000 0.648 112 T N 1.946 116.416 114.554 -0.141 0.000 2.840 112 T HA 0.602 4.952 4.350 -0.000 0.000 0.287 112 T C 0.334 175.063 174.700 0.048 0.000 0.991 112 T CA -0.655 61.462 62.100 0.028 0.000 0.964 112 T CB 1.112 70.059 68.868 0.131 0.000 0.954 112 T HN 0.641 nan 8.240 nan 0.000 0.438 113 R N 2.345 122.868 120.500 0.038 0.000 2.221 113 R HA 0.553 4.893 4.340 -0.000 0.000 0.327 113 R C -0.868 175.487 176.300 0.091 0.000 1.033 113 R CA -0.801 55.336 56.100 0.062 0.000 0.887 113 R CB 0.821 31.140 30.300 0.033 0.000 1.057 113 R HN 0.322 nan 8.270 nan 0.000 0.455 114 L N 2.295 123.611 121.223 0.154 0.000 2.333 114 L HA 0.434 4.774 4.340 -0.000 0.000 0.280 114 L C -0.711 176.227 176.870 0.114 0.000 1.004 114 L CA -0.099 54.820 54.840 0.132 0.000 0.820 114 L CB 2.015 44.179 42.059 0.175 0.000 1.247 114 L HN 0.647 nan 8.230 nan 0.000 0.416 115 S N 3.812 119.551 115.700 0.065 0.000 2.519 115 S HA 0.761 5.231 4.470 -0.000 0.000 0.309 115 S C -0.818 173.802 174.600 0.034 0.000 1.100 115 S CA -0.746 57.484 58.200 0.051 0.000 1.059 115 S CB 1.519 64.740 63.200 0.035 0.000 1.008 115 S HN 0.408 nan 8.310 nan 0.000 0.478 116 V N 4.635 124.570 119.914 0.034 0.000 2.293 116 V HA 0.349 4.469 4.120 -0.000 0.000 0.275 116 V C -0.089 176.011 176.094 0.011 0.000 1.021 116 V CA -0.723 61.586 62.300 0.015 0.000 0.815 116 V CB -0.171 31.659 31.823 0.011 0.000 1.025 116 V HN 0.871 nan 8.190 nan 0.000 0.448 117 L N 0.000 121.226 121.223 0.005 0.000 2.949 117 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 117 L CA 0.000 54.842 54.840 0.004 0.000 0.813 117 L CB 0.000 42.061 42.059 0.004 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502