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 3owe_1_I DATA FIRST_RESID 2 DATA SEQUENCE AAVTQSPRNK VAVTGEKVTL ScQQTNNHNN MYWYRQDTGH GLRLIHYSYG DATA SEQUENCE VGNTEKGDIP DGYEASRPSH EQFSLILVSA TPSQSSVYFc ASGVGGTLYF DATA SEQUENCE GAGTRLSVL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.566 177.584 -0.030 0.000 1.274 2 A CA 0.000 52.038 52.037 0.002 0.000 0.836 2 A CB 0.000 19.010 19.000 0.017 0.000 0.831 3 A N 1.607 124.405 122.820 -0.036 0.000 1.840 3 A HA 0.465 4.785 4.320 0.000 0.000 0.214 3 A C 0.773 178.314 177.584 -0.072 0.000 1.198 3 A CA 1.979 53.946 52.037 -0.117 0.000 0.608 3 A CB -0.139 18.768 19.000 -0.155 0.000 0.839 3 A HN 1.626 nan 8.150 nan 0.000 0.443 4 V N -0.345 119.573 119.914 0.007 0.000 2.668 4 V HA 0.533 4.653 4.120 0.000 0.000 0.304 4 V C -0.621 175.508 176.094 0.058 0.000 1.071 4 V CA 0.017 62.334 62.300 0.029 0.000 0.894 4 V CB 1.603 33.469 31.823 0.071 0.000 1.008 4 V HN 0.505 nan 8.190 nan 0.000 0.425 5 T N 4.014 118.598 114.554 0.050 0.000 2.879 5 T HA 0.603 4.953 4.350 0.000 0.000 0.290 5 T C -0.737 174.013 174.700 0.083 0.000 0.993 5 T CA -0.523 61.618 62.100 0.069 0.000 0.975 5 T CB 1.626 70.527 68.868 0.055 0.000 0.981 5 T HN 0.661 nan 8.240 nan 0.000 0.439 6 Q N 2.077 121.943 119.800 0.110 0.000 2.180 6 Q HA 0.738 5.078 4.340 0.000 0.000 0.241 6 Q C -0.624 175.459 176.000 0.138 0.000 0.970 6 Q CA -1.166 54.736 55.803 0.166 0.000 0.919 6 Q CB 1.881 30.752 28.738 0.222 0.000 1.222 6 Q HN 0.752 nan 8.270 nan 0.000 0.482 7 S N 0.533 116.325 115.700 0.154 0.000 2.570 7 S HA 0.409 4.879 4.470 0.000 0.000 0.286 7 S C -2.894 171.750 174.600 0.073 0.000 1.143 7 S CA -1.051 57.204 58.200 0.093 0.000 0.921 7 S CB 1.643 64.886 63.200 0.072 0.000 1.108 7 S HN 0.403 nan 8.310 nan 0.000 0.456 8 P HA 0.433 nan 4.420 nan 0.000 0.276 8 P C 0.181 177.508 177.300 0.045 0.000 1.261 8 P CA -0.542 62.578 63.100 0.033 0.000 0.800 8 P CB 0.660 32.366 31.700 0.009 0.000 1.066 9 R N 0.076 120.600 120.500 0.040 0.000 2.173 9 R HA 0.203 4.543 4.340 0.000 0.000 0.208 9 R C 0.414 176.731 176.300 0.028 0.000 1.035 9 R CA 0.768 56.891 56.100 0.039 0.000 1.004 9 R CB -0.253 30.070 30.300 0.039 0.000 0.917 9 R HN 0.546 nan 8.270 nan 0.000 0.462 10 N N 0.858 119.572 118.700 0.023 0.000 2.260 10 N HA 0.221 4.961 4.740 0.000 0.000 0.293 10 N C -1.430 174.088 175.510 0.013 0.000 1.058 10 N CA -0.531 52.532 53.050 0.021 0.000 0.824 10 N CB 2.949 41.448 38.487 0.020 0.000 1.551 10 N HN -0.162 nan 8.380 nan 0.000 0.475 11 K N 0.765 121.172 120.400 0.012 0.000 2.550 11 K HA 0.406 4.726 4.320 0.000 0.000 0.252 11 K C -1.927 174.676 176.600 0.005 0.000 0.943 11 K CA -0.514 55.773 56.287 0.000 0.000 0.806 11 K CB 1.302 33.792 32.500 -0.017 0.000 1.289 11 K HN 0.191 nan 8.250 nan 0.000 0.435 12 V N 2.712 122.627 119.914 0.001 0.000 2.483 12 V HA 0.932 5.052 4.120 0.000 0.000 0.295 12 V C -0.185 175.904 176.094 -0.008 0.000 1.035 12 V CA -0.454 61.847 62.300 0.002 0.000 0.896 12 V CB 1.144 32.969 31.823 0.003 0.000 0.986 12 V HN 0.933 nan 8.190 nan 0.000 0.447 13 A N 3.539 126.353 122.820 -0.010 0.000 2.479 13 A HA 0.932 5.252 4.320 0.000 0.000 0.296 13 A C -0.741 176.833 177.584 -0.017 0.000 1.121 13 A CA -0.667 51.358 52.037 -0.021 0.000 0.743 13 A CB 1.879 20.858 19.000 -0.035 0.000 1.323 13 A HN 0.758 nan 8.150 nan 0.000 0.415 14 V N 0.063 119.964 119.914 -0.022 0.000 2.743 14 V HA 0.432 4.552 4.120 0.000 0.000 0.301 14 V C 0.732 176.810 176.094 -0.027 0.000 1.057 14 V CA -0.643 61.645 62.300 -0.021 0.000 1.006 14 V CB 1.077 32.887 31.823 -0.021 0.000 1.024 14 V HN 0.883 nan 8.190 nan 0.000 0.473 15 T N 3.316 117.856 114.554 -0.024 0.000 2.849 15 T HA 0.341 4.691 4.350 0.000 0.000 0.289 15 T C 1.294 175.973 174.700 -0.035 0.000 1.010 15 T CA 1.467 63.550 62.100 -0.029 0.000 1.161 15 T CB 0.050 68.904 68.868 -0.023 0.000 0.989 15 T HN 1.660 nan 8.240 nan 0.000 0.523 16 G N 2.697 111.469 108.800 -0.046 0.000 2.217 16 G HA2 -0.228 3.732 3.960 0.000 0.000 0.246 16 G HA3 -0.228 3.732 3.960 0.000 0.000 0.246 16 G C 0.094 174.963 174.900 -0.052 0.000 0.990 16 G CA 0.237 45.308 45.100 -0.048 0.000 0.627 16 G HN 0.795 nan 8.290 nan 0.000 0.522 17 E N 0.679 120.847 120.200 -0.053 0.000 2.425 17 E HA 0.366 4.716 4.350 0.000 0.000 0.258 17 E C 0.062 176.617 176.600 -0.074 0.000 1.151 17 E CA -0.258 56.108 56.400 -0.056 0.000 0.958 17 E CB 0.303 29.972 29.700 -0.051 0.000 0.968 17 E HN 0.166 nan 8.360 nan 0.000 0.451 18 K N 3.033 123.389 120.400 -0.074 0.000 2.404 18 K HA 0.238 4.558 4.320 0.000 0.000 0.257 18 K C -1.525 175.016 176.600 -0.099 0.000 1.026 18 K CA -0.520 55.714 56.287 -0.088 0.000 0.951 18 K CB 0.796 33.252 32.500 -0.073 0.000 1.203 18 K HN 0.273 nan 8.250 nan 0.000 0.446 19 V N 2.820 122.657 119.914 -0.129 0.000 2.427 19 V HA 0.347 4.467 4.120 0.000 0.000 0.286 19 V C 0.068 176.049 176.094 -0.187 0.000 1.034 19 V CA -0.706 61.504 62.300 -0.149 0.000 0.893 19 V CB 1.562 33.283 31.823 -0.170 0.000 0.982 19 V HN 0.639 nan 8.190 nan 0.000 0.452 20 T N 6.259 120.711 114.554 -0.170 0.000 2.791 20 T HA 0.587 4.937 4.350 0.000 0.000 0.288 20 T C -0.366 174.210 174.700 -0.208 0.000 0.999 20 T CA -0.296 61.691 62.100 -0.190 0.000 0.952 20 T CB 0.713 69.508 68.868 -0.121 0.000 0.938 20 T HN 0.404 nan 8.240 nan 0.000 0.444 21 L N 2.878 123.898 121.223 -0.339 0.000 2.289 21 L HA 0.530 4.870 4.340 0.000 0.000 0.285 21 L C 0.439 177.258 176.870 -0.085 0.000 1.049 21 L CA -0.647 54.006 54.840 -0.312 0.000 0.804 21 L CB 1.219 42.854 42.059 -0.707 0.000 1.195 21 L HN 0.559 nan 8.230 nan 0.000 0.428 22 S N 1.437 117.213 115.700 0.128 0.000 2.565 22 S HA 0.544 5.014 4.470 0.000 0.000 0.290 22 S C -0.709 174.132 174.600 0.400 0.000 1.150 22 S CA -0.637 57.708 58.200 0.242 0.000 1.058 22 S CB 1.976 65.254 63.200 0.130 0.000 1.032 22 S HN 0.722 nan 8.310 nan 0.000 0.510 23 c N 2.583 121.383 118.600 0.334 0.000 2.608 23 c HA 0.748 5.318 4.570 0.000 0.000 0.325 23 c C -1.325 172.833 174.090 0.114 0.000 1.147 23 c CA -0.271 56.160 56.329 0.171 0.000 1.359 23 c CB 0.869 43.347 42.510 -0.052 0.000 1.912 23 c HN 0.983 nan 8.230 nan 0.000 0.466 24 Q N 3.765 123.606 119.800 0.067 0.000 2.275 24 Q HA 0.564 4.904 4.340 0.000 0.000 0.266 24 Q C -0.947 175.061 176.000 0.015 0.000 1.002 24 Q CA -0.086 55.747 55.803 0.050 0.000 0.761 24 Q CB 1.485 30.255 28.738 0.054 0.000 1.255 24 Q HN 0.853 nan 8.270 nan 0.000 0.446 25 Q N 0.886 120.680 119.800 -0.010 0.000 2.306 25 Q HA 0.641 4.981 4.340 0.000 0.000 0.265 25 Q C -0.380 175.574 176.000 -0.077 0.000 1.022 25 Q CA -0.504 55.265 55.803 -0.057 0.000 0.853 25 Q CB 1.807 30.498 28.738 -0.079 0.000 1.327 25 Q HN 0.613 nan 8.270 nan 0.000 0.449 26 T N -1.861 112.620 114.554 -0.121 0.000 3.132 26 T HA 0.221 4.571 4.350 0.000 0.000 0.274 26 T C 0.161 174.746 174.700 -0.192 0.000 1.011 26 T CA -0.089 61.943 62.100 -0.113 0.000 0.899 26 T CB -0.428 68.386 68.868 -0.089 0.000 1.089 26 T HN 0.716 nan 8.240 nan 0.000 0.543 27 N N 2.331 120.830 118.700 -0.336 0.000 2.412 27 N HA 0.152 4.892 4.740 0.000 0.000 0.184 27 N C 0.435 175.636 175.510 -0.514 0.000 1.101 27 N CA -0.178 52.519 53.050 -0.589 0.000 0.881 27 N CB -0.101 37.696 38.487 -1.150 0.000 0.969 27 N HN 0.344 nan 8.380 nan 0.000 0.459 28 N N 0.686 119.253 118.700 -0.221 0.000 2.735 28 N HA -0.205 4.535 4.740 0.000 0.000 0.248 28 N C -1.281 174.331 175.510 0.170 0.000 1.083 28 N CA 0.374 53.443 53.050 0.032 0.000 0.703 28 N CB -1.111 37.386 38.487 0.017 0.000 1.005 28 N HN 0.561 nan 8.380 nan 0.000 0.550 29 H N -0.428 118.685 119.070 0.070 0.000 2.487 29 H HA 0.196 4.752 4.556 0.000 0.000 0.333 29 H C 1.122 176.429 175.328 -0.036 0.000 1.114 29 H CA -1.033 55.045 56.048 0.050 0.000 1.310 29 H CB 0.966 30.749 29.762 0.035 0.000 1.462 29 H HN 0.139 nan 8.280 nan 0.000 0.516 30 N N 1.359 120.163 118.700 0.174 0.000 2.244 30 N HA -0.095 4.645 4.740 0.000 0.000 0.183 30 N C -0.294 175.201 175.510 -0.026 0.000 1.016 30 N CA 0.894 53.985 53.050 0.068 0.000 0.866 30 N CB 0.064 38.608 38.487 0.095 0.000 0.980 30 N HN 0.551 nan 8.380 nan 0.000 0.430 31 N N 0.507 119.220 118.700 0.022 0.000 2.443 31 N HA 0.362 5.102 4.740 0.000 0.000 0.295 31 N C -0.373 175.054 175.510 -0.139 0.000 1.076 31 N CA -0.002 53.027 53.050 -0.035 0.000 0.919 31 N CB 1.935 40.497 38.487 0.124 0.000 1.176 31 N HN -0.000 nan 8.380 nan 0.000 0.487 32 M N 1.535 120.829 119.600 -0.511 0.000 2.531 32 M HA 0.429 4.909 4.480 0.000 0.000 0.286 32 M C -1.590 174.332 176.300 -0.630 0.000 1.232 32 M CA -0.657 54.424 55.300 -0.364 0.000 0.877 32 M CB 2.228 34.589 32.600 -0.398 0.000 1.726 32 M HN 0.413 nan 8.290 nan 0.000 0.463 33 Y N -0.629 119.658 120.300 -0.021 0.000 2.524 33 Y HA 0.511 5.061 4.550 0.000 0.000 0.347 33 Y C -1.453 174.495 175.900 0.079 0.000 1.005 33 Y CA -0.702 57.427 58.100 0.048 0.000 1.025 33 Y CB 1.767 40.142 38.460 -0.141 0.000 1.275 33 Y HN 0.645 nan 8.280 nan 0.000 0.460 34 W N 2.481 123.938 121.300 0.262 0.000 2.683 34 W HA 0.614 5.274 4.660 0.000 0.000 0.329 34 W C -1.517 174.977 176.519 -0.041 0.000 1.037 34 W CA -0.585 56.849 57.345 0.148 0.000 1.232 34 W CB 1.286 30.763 29.460 0.027 0.000 1.390 34 W HN 0.377 nan 8.180 nan 0.000 0.465 35 Y N 2.014 122.658 120.300 0.573 0.000 2.549 35 Y HA 0.590 5.140 4.550 0.000 0.000 0.339 35 Y C 0.359 176.467 175.900 0.347 0.000 1.053 35 Y CA -1.612 56.717 58.100 0.382 0.000 1.105 35 Y CB 1.451 40.114 38.460 0.339 0.000 1.258 35 Y HN 0.321 nan 8.280 nan 0.000 0.478 36 R N 1.288 121.951 120.500 0.272 0.000 2.604 36 R HA 0.552 4.892 4.340 0.000 0.000 0.287 36 R C -1.193 175.151 176.300 0.074 0.000 0.970 36 R CA -0.980 55.084 56.100 -0.059 0.000 0.946 36 R CB 1.873 31.923 30.300 -0.417 0.000 1.127 36 R HN 0.758 nan 8.270 nan 0.000 0.473 37 Q N 2.173 122.010 119.800 0.061 0.000 2.333 37 Q HA 0.279 4.619 4.340 0.000 0.000 0.267 37 Q C -1.524 174.506 176.000 0.049 0.000 1.012 37 Q CA -0.661 55.207 55.803 0.107 0.000 0.824 37 Q CB 1.780 30.657 28.738 0.232 0.000 1.290 37 Q HN 0.727 nan 8.270 nan 0.000 0.449 38 D N 2.427 122.872 120.400 0.074 0.000 2.756 38 D HA 0.154 4.794 4.640 0.000 0.000 0.226 38 D C 0.164 176.528 176.300 0.107 0.000 1.186 38 D CA -0.425 53.630 54.000 0.092 0.000 0.845 38 D CB 2.268 43.146 40.800 0.130 0.000 1.610 38 D HN 0.487 nan 8.370 nan 0.000 0.465 39 T N 0.662 115.258 114.554 0.071 0.000 2.708 39 T HA -0.093 4.257 4.350 0.000 0.000 0.266 39 T C 1.853 176.526 174.700 -0.045 0.000 1.037 39 T CA 1.657 63.767 62.100 0.017 0.000 1.146 39 T CB -0.274 68.598 68.868 0.007 0.000 0.865 39 T HN 0.610 nan 8.240 nan 0.000 0.435 40 G N 1.517 110.247 108.800 -0.118 0.000 2.421 40 G HA2 -0.115 3.845 3.960 0.000 0.000 0.216 40 G HA3 -0.115 3.845 3.960 0.000 0.000 0.216 40 G C 0.468 175.111 174.900 -0.427 0.000 1.171 40 G CA 0.608 45.487 45.100 -0.369 0.000 0.775 40 G HN 0.537 nan 8.290 nan 0.000 0.543 41 H N -1.414 117.655 119.070 -0.001 0.000 2.497 41 H HA 0.588 5.144 4.556 0.000 0.000 0.348 41 H C 1.168 176.490 175.328 -0.011 0.000 1.335 41 H CA -0.147 55.901 56.048 -0.000 0.000 1.395 41 H CB 0.998 30.767 29.762 0.013 0.000 1.658 41 H HN 0.202 nan 8.280 nan 0.000 0.613 42 G N -0.446 108.412 108.800 0.098 0.000 3.198 42 G HA2 0.298 4.258 3.960 0.000 0.000 0.203 42 G HA3 0.298 4.258 3.960 0.000 0.000 0.203 42 G C -0.495 174.414 174.900 0.015 0.000 1.950 42 G CA -0.664 44.443 45.100 0.012 0.000 0.798 42 G HN 0.374 nan 8.290 nan 0.000 0.720 43 L N 1.548 122.742 121.223 -0.047 0.000 2.290 43 L HA 0.456 4.796 4.340 0.000 0.000 0.284 43 L C 0.041 176.998 176.870 0.145 0.000 1.078 43 L CA -0.267 54.563 54.840 -0.016 0.000 0.815 43 L CB 1.160 43.027 42.059 -0.319 0.000 1.162 43 L HN 0.252 nan 8.230 nan 0.000 0.435 44 R N 3.336 123.985 120.500 0.249 0.000 2.494 44 R HA 0.437 4.777 4.340 0.000 0.000 0.305 44 R C -1.032 175.462 176.300 0.324 0.000 0.959 44 R CA -1.193 55.054 56.100 0.244 0.000 0.864 44 R CB 2.276 32.641 30.300 0.108 0.000 1.159 44 R HN 0.318 nan 8.270 nan 0.000 0.446 45 L N 4.109 125.491 121.223 0.266 0.000 2.410 45 L HA 0.149 4.489 4.340 0.000 0.000 0.273 45 L C 0.774 177.629 176.870 -0.026 0.000 1.144 45 L CA 0.618 55.475 54.840 0.027 0.000 0.863 45 L CB 0.475 42.537 42.059 0.005 0.000 1.140 45 L HN 0.693 nan 8.230 nan 0.000 0.463 46 I N 3.405 123.921 120.570 -0.089 0.000 2.522 46 I HA 0.084 4.254 4.170 0.000 0.000 0.240 46 I C 0.223 176.116 176.117 -0.375 0.000 1.078 46 I CA 0.126 61.272 61.300 -0.257 0.000 1.422 46 I CB -0.067 37.717 38.000 -0.361 0.000 1.188 46 I HN 0.495 nan 8.210 nan 0.000 0.442 47 H N -0.880 118.267 119.070 0.128 0.000 2.961 47 H HA 0.460 5.016 4.556 0.000 0.000 0.371 47 H C -1.539 173.983 175.328 0.324 0.000 1.190 47 H CA -0.635 55.514 56.048 0.168 0.000 1.138 47 H CB 2.182 32.049 29.762 0.175 0.000 1.816 47 H HN 0.045 nan 8.280 nan 0.000 0.551 48 Y N -1.193 119.192 120.300 0.141 0.000 2.705 48 Y HA 0.688 5.238 4.550 0.000 0.000 0.332 48 Y C -0.699 174.906 175.900 -0.492 0.000 1.157 48 Y CA -1.150 56.795 58.100 -0.257 0.000 1.091 48 Y CB 1.577 39.737 38.460 -0.501 0.000 1.301 48 Y HN 0.475 nan 8.280 nan 0.000 0.488 49 S N -0.157 115.126 115.700 -0.695 0.000 2.566 49 S HA 0.438 4.908 4.470 0.000 0.000 0.273 49 S C -1.675 172.715 174.600 -0.351 0.000 1.157 49 S CA -0.529 57.273 58.200 -0.663 0.000 0.938 49 S CB 0.592 63.218 63.200 -0.957 0.000 1.087 49 S HN 0.638 nan 8.310 nan 0.000 0.474 50 Y N 2.861 123.035 120.300 -0.210 0.000 2.485 50 Y HA 0.530 5.080 4.550 0.000 0.000 0.260 50 Y C 1.294 177.135 175.900 -0.099 0.000 1.173 50 Y CA 0.004 58.032 58.100 -0.119 0.000 1.252 50 Y CB 0.724 39.168 38.460 -0.026 0.000 1.123 50 Y HN 0.935 nan 8.280 nan 0.000 0.524 51 G N -1.371 107.438 108.800 0.014 0.000 2.325 51 G HA2 0.288 4.248 3.960 0.000 0.000 0.297 51 G HA3 0.288 4.248 3.960 0.000 0.000 0.297 51 G C -1.658 173.237 174.900 -0.009 0.000 1.448 51 G CA -1.019 44.096 45.100 0.026 0.000 0.838 51 G HN -0.219 nan 8.290 nan 0.000 0.579 52 V N 1.183 121.128 119.914 0.052 0.000 2.644 52 V HA 0.341 4.461 4.120 0.000 0.000 0.305 52 V C 1.891 177.997 176.094 0.021 0.000 1.053 52 V CA 2.342 64.669 62.300 0.046 0.000 1.186 52 V CB 0.517 32.393 31.823 0.088 0.000 0.895 52 V HN 2.626 nan 8.190 nan 0.000 0.490 53 G N 3.822 112.629 108.800 0.011 0.000 2.199 53 G HA2 -0.283 3.677 3.960 0.000 0.000 0.254 53 G HA3 -0.283 3.677 3.960 0.000 0.000 0.254 53 G C 0.034 174.922 174.900 -0.020 0.000 0.982 53 G CA 0.374 45.476 45.100 0.003 0.000 0.632 53 G HN 0.779 nan 8.290 nan 0.000 0.529 54 N N 0.236 118.910 118.700 -0.044 0.000 2.362 54 N HA 0.694 5.434 4.740 0.000 0.000 0.298 54 N C -0.171 175.248 175.510 -0.152 0.000 1.048 54 N CA 0.459 53.459 53.050 -0.083 0.000 0.858 54 N CB 1.736 40.182 38.487 -0.068 0.000 1.218 54 N HN 0.518 nan 8.380 nan 0.000 0.488 55 T N -0.364 114.084 114.554 -0.178 0.000 2.900 55 T HA 0.601 4.951 4.350 0.000 0.000 0.303 55 T C -1.331 173.157 174.700 -0.353 0.000 1.142 55 T CA -0.795 61.151 62.100 -0.256 0.000 1.007 55 T CB 1.760 70.559 68.868 -0.115 0.000 1.156 55 T HN 0.308 nan 8.240 nan 0.000 0.490 56 E N 0.994 120.842 120.200 -0.587 0.000 2.408 56 E HA 0.364 4.714 4.350 0.000 0.000 0.275 56 E C -1.043 175.323 176.600 -0.389 0.000 0.935 56 E CA -1.005 55.064 56.400 -0.552 0.000 0.775 56 E CB 2.415 31.628 29.700 -0.812 0.000 1.277 56 E HN 0.639 nan 8.360 nan 0.000 0.455 57 K N 0.775 121.129 120.400 -0.076 0.000 2.339 57 K HA 0.300 4.620 4.320 0.000 0.000 0.286 57 K C 0.635 177.317 176.600 0.137 0.000 1.050 57 K CA -0.057 56.282 56.287 0.087 0.000 0.956 57 K CB 0.871 33.422 32.500 0.086 0.000 0.990 57 K HN 0.587 nan 8.250 nan 0.000 0.475 58 G N 1.739 110.607 108.800 0.113 0.000 2.580 58 G HA2 -0.075 3.885 3.960 0.000 0.000 0.225 58 G HA3 -0.075 3.885 3.960 0.000 0.000 0.225 58 G C 0.275 175.219 174.900 0.075 0.000 1.521 58 G CA -0.153 45.045 45.100 0.164 0.000 1.068 58 G HN 0.636 nan 8.290 nan 0.000 0.564 59 D N -0.323 120.107 120.400 0.050 0.000 2.327 59 D HA -0.002 4.638 4.640 0.000 0.000 0.205 59 D C 1.035 177.345 176.300 0.016 0.000 0.989 59 D CA 0.503 54.529 54.000 0.043 0.000 0.873 59 D CB 0.603 41.436 40.800 0.055 0.000 0.955 59 D HN 0.258 nan 8.370 nan 0.000 0.515 60 I N -1.061 119.499 120.570 -0.017 0.000 2.925 60 I HA 0.269 4.439 4.170 0.000 0.000 0.296 60 I C -2.519 173.571 176.117 -0.045 0.000 1.413 60 I CA -2.140 59.151 61.300 -0.015 0.000 0.932 60 I CB 1.012 39.014 38.000 0.003 0.000 1.873 60 I HN -0.324 nan 8.210 nan 0.000 0.619 61 P HA 0.019 nan 4.420 nan 0.000 0.227 61 P C 0.012 177.382 177.300 0.118 0.000 1.161 61 P CA 0.472 63.483 63.100 -0.149 0.000 0.788 61 P CB 0.277 31.899 31.700 -0.130 0.000 0.822 62 D N 0.625 121.099 120.400 0.125 0.000 2.487 62 D HA 0.275 4.915 4.640 0.000 0.000 0.243 62 D C 1.718 178.097 176.300 0.133 0.000 1.154 62 D CA 1.738 55.808 54.000 0.117 0.000 0.876 62 D CB -0.150 40.691 40.800 0.068 0.000 1.161 62 D HN 0.230 nan 8.370 nan 0.000 0.478 63 G N 1.579 110.396 108.800 0.028 0.000 2.194 63 G HA2 -0.243 3.717 3.960 0.000 0.000 0.236 63 G HA3 -0.243 3.717 3.960 0.000 0.000 0.236 63 G C -0.177 174.518 174.900 -0.342 0.000 0.987 63 G CA -0.183 44.803 45.100 -0.189 0.000 0.635 63 G HN 0.472 nan 8.290 nan 0.000 0.520 64 Y N 0.602 120.930 120.300 0.047 0.000 2.524 64 Y HA 0.716 5.266 4.550 0.000 0.000 0.344 64 Y C 0.564 176.546 175.900 0.138 0.000 1.012 64 Y CA -1.074 57.060 58.100 0.056 0.000 1.068 64 Y CB 1.423 39.918 38.460 0.058 0.000 1.249 64 Y HN 0.162 nan 8.280 nan 0.000 0.468 65 E N 0.775 121.055 120.200 0.133 0.000 2.303 65 E HA 0.894 5.244 4.350 0.000 0.000 0.254 65 E C -1.154 175.351 176.600 -0.158 0.000 0.979 65 E CA -1.329 55.050 56.400 -0.035 0.000 0.843 65 E CB 2.196 31.851 29.700 -0.074 0.000 1.245 65 E HN 0.652 nan 8.360 nan 0.000 0.413 66 A N 0.367 123.012 122.820 -0.291 0.000 2.610 66 A HA 0.669 4.989 4.320 0.000 0.000 0.291 66 A C -1.405 176.122 177.584 -0.094 0.000 1.086 66 A CA -0.513 51.384 52.037 -0.232 0.000 0.677 66 A CB 2.133 20.998 19.000 -0.226 0.000 1.278 66 A HN 0.305 nan 8.150 nan 0.000 0.414 67 S N -0.909 114.800 115.700 0.016 0.000 2.543 67 S HA 0.656 5.126 4.470 0.000 0.000 0.271 67 S C -1.238 173.527 174.600 0.274 0.000 1.148 67 S CA -0.459 57.797 58.200 0.093 0.000 0.914 67 S CB 1.506 64.715 63.200 0.015 0.000 1.096 67 S HN 1.113 nan 8.310 nan 0.000 0.471 68 R N 4.581 125.208 120.500 0.212 0.000 2.724 68 R HA 0.460 4.800 4.340 0.000 0.000 0.284 68 R C -2.067 174.294 176.300 0.103 0.000 1.481 68 R CA -1.822 54.400 56.100 0.203 0.000 1.652 68 R CB 0.798 31.140 30.300 0.069 0.000 1.175 68 R HN 0.446 nan 8.270 nan 0.000 0.613 69 P HA 0.019 nan 4.420 nan 0.000 0.236 69 P C -0.573 176.765 177.300 0.064 0.000 1.177 69 P CA 0.545 63.683 63.100 0.063 0.000 0.773 69 P CB 0.498 32.231 31.700 0.054 0.000 0.878 70 S N -2.630 113.117 115.700 0.077 0.000 2.672 70 S HA 0.243 4.713 4.470 0.000 0.000 0.271 70 S C 0.709 175.365 174.600 0.093 0.000 1.171 70 S CA -0.502 57.749 58.200 0.085 0.000 0.817 70 S CB 0.780 64.028 63.200 0.079 0.000 1.150 70 S HN -0.139 nan 8.310 nan 0.000 0.478 71 H N 1.277 120.359 119.070 0.020 0.000 2.387 71 H HA 0.014 4.570 4.556 0.000 0.000 0.299 71 H C 1.911 177.249 175.328 0.016 0.000 1.090 71 H CA 2.559 58.614 56.048 0.012 0.000 1.332 71 H CB 0.193 29.958 29.762 0.004 0.000 1.386 71 H HN 0.698 nan 8.280 nan 0.000 0.516 72 E N 0.103 120.339 120.200 0.060 0.000 2.478 72 E HA -0.033 4.317 4.350 0.000 0.000 0.194 72 E C 0.229 176.848 176.600 0.032 0.000 1.045 72 E CA 0.123 56.534 56.400 0.019 0.000 0.868 72 E CB 0.150 29.876 29.700 0.042 0.000 0.885 72 E HN 0.431 nan 8.360 nan 0.000 0.505 73 Q N 0.207 120.046 119.800 0.065 0.000 2.340 73 Q HA 0.467 4.807 4.340 0.000 0.000 0.268 73 Q C -2.077 174.066 176.000 0.239 0.000 1.031 73 Q CA -0.804 55.075 55.803 0.126 0.000 0.804 73 Q CB 1.265 30.067 28.738 0.107 0.000 1.286 73 Q HN 0.046 nan 8.270 nan 0.000 0.448 74 F N 2.726 122.726 119.950 0.082 0.000 2.612 74 F HA 0.626 5.153 4.527 0.000 0.000 0.332 74 F C -1.415 174.617 175.800 0.388 0.000 1.167 74 F CA -0.583 57.505 58.000 0.147 0.000 0.970 74 F CB 1.558 40.589 39.000 0.051 0.000 1.234 74 F HN 0.564 nan 8.300 nan 0.000 0.453 75 S N 5.710 121.438 115.700 0.047 0.000 2.593 75 S HA 0.789 5.259 4.470 0.000 0.000 0.297 75 S C -1.300 173.057 174.600 -0.404 0.000 1.112 75 S CA -0.685 57.489 58.200 -0.042 0.000 1.043 75 S CB 2.206 65.380 63.200 -0.043 0.000 1.054 75 S HN 0.654 nan 8.310 nan 0.000 0.516 76 L N 2.152 122.973 121.223 -0.670 0.000 2.346 76 L HA 0.729 5.069 4.340 0.000 0.000 0.274 76 L C -1.578 174.996 176.870 -0.494 0.000 1.007 76 L CA -0.451 53.900 54.840 -0.815 0.000 0.818 76 L CB 1.075 42.184 42.059 -1.583 0.000 1.284 76 L HN 0.685 nan 8.230 nan 0.000 0.424 77 I N 5.198 125.597 120.570 -0.284 0.000 2.499 77 I HA 0.375 4.545 4.170 0.000 0.000 0.288 77 I C -1.251 174.774 176.117 -0.154 0.000 1.048 77 I CA -0.372 60.806 61.300 -0.204 0.000 1.062 77 I CB 1.934 39.845 38.000 -0.148 0.000 1.238 77 I HN 0.419 nan 8.210 nan 0.000 0.426 78 L N 6.785 127.891 121.223 -0.194 0.000 2.287 78 L HA 0.372 4.712 4.340 0.000 0.000 0.287 78 L C 0.683 177.446 176.870 -0.179 0.000 1.022 78 L CA 0.112 54.815 54.840 -0.228 0.000 0.814 78 L CB 1.675 43.575 42.059 -0.265 0.000 1.217 78 L HN 0.473 nan 8.230 nan 0.000 0.420 79 V N 2.569 122.381 119.914 -0.170 0.000 2.232 79 V HA 0.003 4.123 4.120 0.000 0.000 0.239 79 V C 1.009 177.039 176.094 -0.108 0.000 1.040 79 V CA 1.495 63.723 62.300 -0.120 0.000 0.996 79 V CB 0.624 32.388 31.823 -0.098 0.000 0.638 79 V HN 0.868 nan 8.190 nan 0.000 0.453 80 S N 0.795 116.429 115.700 -0.110 0.000 2.601 80 S HA 0.755 5.225 4.470 0.000 0.000 0.312 80 S C -0.219 174.315 174.600 -0.111 0.000 1.107 80 S CA -0.131 58.013 58.200 -0.094 0.000 1.129 80 S CB 0.866 64.023 63.200 -0.071 0.000 0.982 80 S HN 1.016 nan 8.310 nan 0.000 0.469 81 A N 3.852 126.605 122.820 -0.111 0.000 2.548 81 A HA 0.492 4.812 4.320 0.000 0.000 0.247 81 A C 0.938 178.473 177.584 -0.081 0.000 1.067 81 A CA 0.192 52.161 52.037 -0.113 0.000 0.757 81 A CB -0.488 18.456 19.000 -0.094 0.000 0.996 81 A HN 1.217 nan 8.150 nan 0.000 0.504 82 T N 0.619 115.124 114.554 -0.080 0.000 2.940 82 T HA 0.667 5.017 4.350 0.000 0.000 0.288 82 T C -1.879 172.807 174.700 -0.023 0.000 1.033 82 T CA -1.653 60.417 62.100 -0.050 0.000 1.033 82 T CB 1.838 70.674 68.868 -0.054 0.000 1.079 82 T HN 0.359 nan 8.240 nan 0.000 0.496 83 P HA -0.111 nan 4.420 nan 0.000 0.220 83 P C 1.555 178.868 177.300 0.023 0.000 1.148 83 P CA 1.059 64.163 63.100 0.007 0.000 0.803 83 P CB -0.172 31.532 31.700 0.006 0.000 0.782 84 S N -0.814 114.898 115.700 0.019 0.000 2.547 84 S HA -0.098 4.372 4.470 0.000 0.000 0.235 84 S C 1.699 176.341 174.600 0.069 0.000 0.980 84 S CA 0.503 58.724 58.200 0.035 0.000 0.941 84 S CB -0.970 62.245 63.200 0.025 0.000 0.763 84 S HN 0.279 nan 8.310 nan 0.000 0.532 85 Q N 1.092 120.938 119.800 0.076 0.000 2.320 85 Q HA 0.281 4.621 4.340 0.000 0.000 0.201 85 Q C -0.241 175.902 176.000 0.239 0.000 0.910 85 Q CA -0.182 55.725 55.803 0.174 0.000 0.946 85 Q CB 0.270 29.046 28.738 0.064 0.000 1.062 85 Q HN 0.378 nan 8.270 nan 0.000 0.503 86 S N 1.126 116.909 115.700 0.139 0.000 2.498 86 S HA 0.279 4.749 4.470 0.000 0.000 0.281 86 S C -0.142 174.518 174.600 0.101 0.000 1.265 86 S CA -0.044 58.231 58.200 0.125 0.000 1.071 86 S CB 0.688 63.931 63.200 0.070 0.000 0.894 86 S HN 0.324 nan 8.310 nan 0.000 0.491 87 S N 2.783 118.543 115.700 0.100 0.000 2.655 87 S HA 0.365 4.835 4.470 0.000 0.000 0.263 87 S C -1.859 172.695 174.600 -0.076 0.000 1.091 87 S CA -0.771 57.394 58.200 -0.058 0.000 0.865 87 S CB 0.205 63.266 63.200 -0.231 0.000 1.146 87 S HN 0.364 nan 8.310 nan 0.000 0.482 88 V N 2.638 122.461 119.914 -0.151 0.000 2.398 88 V HA 0.544 4.664 4.120 0.000 0.000 0.286 88 V C -1.306 174.659 176.094 -0.214 0.000 1.026 88 V CA -0.338 61.903 62.300 -0.098 0.000 0.868 88 V CB 0.682 32.497 31.823 -0.013 0.000 0.982 88 V HN 0.736 nan 8.190 nan 0.000 0.443 89 Y N 4.232 124.504 120.300 -0.047 0.000 2.341 89 Y HA 0.675 5.225 4.550 0.000 0.000 0.337 89 Y C -0.399 175.573 175.900 0.119 0.000 1.014 89 Y CA -0.595 57.589 58.100 0.141 0.000 1.111 89 Y CB 1.671 40.196 38.460 0.108 0.000 1.194 89 Y HN 0.507 nan 8.280 nan 0.000 0.462 90 F N 1.984 122.341 119.950 0.678 0.000 2.529 90 F HA 0.477 5.004 4.527 0.000 0.000 0.320 90 F C -0.290 175.739 175.800 0.381 0.000 1.118 90 F CA -1.025 57.282 58.000 0.511 0.000 0.915 90 F CB 1.297 40.551 39.000 0.425 0.000 1.161 90 F HN 0.453 nan 8.300 nan 0.000 0.445 91 c N 3.471 122.116 118.600 0.076 0.000 2.358 91 c HA 0.957 5.527 4.570 0.000 0.000 0.342 91 c C -0.262 173.776 174.090 -0.086 0.000 1.234 91 c CA -0.103 55.903 56.329 -0.539 0.000 1.969 91 c CB -0.371 41.577 42.510 -0.938 0.000 2.346 91 c HN 0.954 nan 8.230 nan 0.000 0.525 92 A N 3.666 126.426 122.820 -0.100 0.000 2.539 92 A HA 0.861 5.181 4.320 0.000 0.000 0.296 92 A C -0.462 177.163 177.584 0.069 0.000 1.073 92 A CA -0.131 51.795 52.037 -0.184 0.000 0.700 92 A CB 1.571 20.180 19.000 -0.651 0.000 1.296 92 A HN 1.582 nan 8.150 nan 0.000 0.405 93 S N 0.138 115.908 115.700 0.117 0.000 2.607 93 S HA 0.933 5.403 4.470 0.000 0.000 0.303 93 S C -0.068 174.719 174.600 0.312 0.000 1.086 93 S CA -0.077 58.285 58.200 0.270 0.000 0.995 93 S CB 1.814 65.178 63.200 0.274 0.000 1.084 93 S HN 2.204 nan 8.310 nan 0.000 0.507 94 G N -0.540 108.397 108.800 0.229 0.000 2.718 94 G HA2 0.632 4.592 3.960 0.000 0.000 0.295 94 G HA3 0.632 4.592 3.960 0.000 0.000 0.295 94 G C -1.903 172.823 174.900 -0.290 0.000 1.421 94 G CA -0.582 44.498 45.100 -0.033 0.000 0.902 94 G HN 1.416 nan 8.290 nan 0.000 0.501 95 V N 1.333 121.018 119.914 -0.382 0.000 2.711 95 V HA 0.727 4.847 4.120 0.000 0.000 0.304 95 V C 0.952 176.967 176.094 -0.132 0.000 1.097 95 V CA 1.372 63.530 62.300 -0.237 0.000 0.906 95 V CB 1.136 32.807 31.823 -0.253 0.000 1.015 95 V HN 2.668 nan 8.190 nan 0.000 0.427 96 G N 5.904 114.653 108.800 -0.085 0.000 2.646 96 G HA2 -0.286 3.674 3.960 0.000 0.000 0.324 96 G HA3 -0.286 3.674 3.960 0.000 0.000 0.324 96 G C 1.087 175.946 174.900 -0.067 0.000 1.195 96 G CA 0.569 45.631 45.100 -0.064 0.000 0.976 96 G HN 2.119 nan 8.290 nan 0.000 0.546 97 G N 0.045 108.805 108.800 -0.068 0.000 3.042 97 G HA2 0.420 4.380 3.960 0.000 0.000 0.212 97 G HA3 0.420 4.380 3.960 0.000 0.000 0.212 97 G C 0.794 175.629 174.900 -0.109 0.000 1.166 97 G CA 1.825 46.880 45.100 -0.076 0.000 0.767 97 G HN 1.478 nan 8.290 nan 0.000 0.546 98 T N 0.074 114.549 114.554 -0.132 0.000 2.799 98 T HA 0.609 4.959 4.350 0.000 0.000 0.286 98 T C -1.212 173.332 174.700 -0.260 0.000 0.973 98 T CA -0.582 61.391 62.100 -0.211 0.000 1.035 98 T CB 1.471 70.213 68.868 -0.209 0.000 0.932 98 T HN -0.105 nan 8.240 nan 0.000 0.469 99 L N 5.580 126.603 121.223 -0.333 0.000 2.406 99 L HA 0.524 4.864 4.340 0.000 0.000 0.272 99 L C -1.625 175.056 176.870 -0.314 0.000 0.980 99 L CA -0.803 53.866 54.840 -0.284 0.000 0.831 99 L CB 1.405 43.333 42.059 -0.220 0.000 1.253 99 L HN 0.741 nan 8.230 nan 0.000 0.406 100 Y N 4.488 124.739 120.300 -0.081 0.000 2.328 100 Y HA 0.546 5.096 4.550 0.000 0.000 0.337 100 Y C -0.312 175.534 175.900 -0.091 0.000 0.966 100 Y CA -0.467 57.653 58.100 0.033 0.000 1.136 100 Y CB 1.028 39.546 38.460 0.096 0.000 1.170 100 Y HN 0.345 nan 8.280 nan 0.000 0.470 101 F N 1.177 121.214 119.950 0.145 0.000 2.377 101 F HA 0.630 5.157 4.527 0.000 0.000 0.328 101 F C 1.091 177.000 175.800 0.181 0.000 1.094 101 F CA -0.825 57.255 58.000 0.134 0.000 1.093 101 F CB 0.866 39.875 39.000 0.016 0.000 1.214 101 F HN 0.555 nan 8.300 nan 0.000 0.518 102 G N 0.024 109.060 108.800 0.393 0.000 2.588 102 G HA2 0.441 4.401 3.960 0.000 0.000 0.281 102 G HA3 0.441 4.401 3.960 0.000 0.000 0.281 102 G C 0.412 175.566 174.900 0.424 0.000 1.236 102 G CA -0.253 45.032 45.100 0.308 0.000 0.969 102 G HN 0.855 nan 8.290 nan 0.000 0.504 103 A N -1.267 121.720 122.820 0.280 0.000 2.238 103 A HA 0.542 4.862 4.320 0.000 0.000 0.208 103 A C 1.490 179.190 177.584 0.194 0.000 1.177 103 A CA 1.327 53.531 52.037 0.277 0.000 0.804 103 A CB -1.037 18.058 19.000 0.159 0.000 0.823 103 A HN 2.526 nan 8.150 nan 0.000 0.482 104 G N -2.087 106.684 108.800 -0.049 0.000 2.795 104 G HA2 0.057 4.017 3.960 0.000 0.000 0.664 104 G HA3 0.057 4.017 3.960 0.000 0.000 0.664 104 G C -0.393 174.373 174.900 -0.223 0.000 1.381 104 G CA -0.290 44.395 45.100 -0.692 0.000 0.853 104 G HN 0.825 nan 8.290 nan 0.000 0.545 105 T N 0.295 114.738 114.554 -0.184 0.000 3.031 105 T HA 0.535 4.885 4.350 0.000 0.000 0.305 105 T C 0.129 174.849 174.700 0.034 0.000 0.985 105 T CA -0.547 61.559 62.100 0.009 0.000 1.008 105 T CB 1.400 70.335 68.868 0.112 0.000 1.005 105 T HN 0.808 nan 8.240 nan 0.000 0.444 106 R N 3.661 124.178 120.500 0.028 0.000 2.202 106 R HA 0.667 5.007 4.340 0.000 0.000 0.334 106 R C -1.126 175.217 176.300 0.073 0.000 1.036 106 R CA -0.635 55.492 56.100 0.046 0.000 0.878 106 R CB 0.290 30.606 30.300 0.028 0.000 1.067 106 R HN 0.492 nan 8.270 nan 0.000 0.457 107 L N 3.960 125.257 121.223 0.124 0.000 2.381 107 L HA 0.516 4.856 4.340 0.000 0.000 0.274 107 L C -1.237 175.697 176.870 0.106 0.000 0.988 107 L CA -0.102 54.806 54.840 0.114 0.000 0.824 107 L CB 2.184 44.329 42.059 0.143 0.000 1.263 107 L HN 0.832 nan 8.230 nan 0.000 0.410 108 S N 3.492 119.229 115.700 0.061 0.000 2.536 108 S HA 0.874 5.344 4.470 0.000 0.000 0.298 108 S C -0.919 173.700 174.600 0.032 0.000 1.083 108 S CA -0.780 57.450 58.200 0.050 0.000 0.995 108 S CB 1.984 65.206 63.200 0.035 0.000 1.058 108 S HN 0.443 nan 8.310 nan 0.000 0.488 109 V N 3.540 123.471 119.914 0.029 0.000 2.407 109 V HA 0.407 4.527 4.120 0.000 0.000 0.291 109 V C -0.650 175.449 176.094 0.009 0.000 1.018 109 V CA -0.760 61.547 62.300 0.012 0.000 0.842 109 V CB 1.270 33.098 31.823 0.008 0.000 0.996 109 V HN 0.804 nan 8.190 nan 0.000 0.426 110 L N 0.000 121.224 121.223 0.002 0.000 2.949 110 L HA 0.000 4.340 4.340 0.000 0.000 0.249 110 L CA 0.000 54.841 54.840 0.001 0.000 0.813 110 L CB 0.000 42.059 42.059 0.000 0.000 0.961 110 L HN 0.000 nan 8.230 nan 0.000 0.502