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 1a7r_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LSASVGETVT ITcRASGNIH NYLAWYQQKQ GKSPQLLVYY DATA SEQUENCE TTTLADGVPS RFSGSGSGTQ YSLKINSLQP DDFGSYYcQH FWSTPRTFGG DATA SEQUENCE GTKLEIK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.339 176.300 0.065 0.000 2.045 1 D CA 0.000 54.040 54.000 0.066 0.000 0.868 1 D CB 0.000 40.837 40.800 0.062 0.000 0.688 2 I N 1.219 121.835 120.570 0.077 0.000 2.352 2 I HA 0.332 4.503 4.170 0.002 0.000 0.290 2 I C 0.464 176.626 176.117 0.075 0.000 1.036 2 I CA -0.841 60.473 61.300 0.023 0.000 1.336 2 I CB 0.972 38.879 38.000 -0.155 0.000 1.407 2 I HN 0.202 nan 8.210 nan 0.000 0.497 3 V N 6.433 126.380 119.914 0.055 0.000 2.630 3 V HA 0.614 4.735 4.120 0.002 0.000 0.305 3 V C -0.557 175.580 176.094 0.072 0.000 1.046 3 V CA -0.719 61.627 62.300 0.076 0.000 0.934 3 V CB 1.900 33.762 31.823 0.065 0.000 1.003 3 V HN 0.546 nan 8.190 nan 0.000 0.451 4 L N 3.626 124.905 121.223 0.093 0.000 2.307 4 L HA 0.642 4.983 4.340 0.002 0.000 0.284 4 L C 0.030 176.954 176.870 0.091 0.000 1.023 4 L CA -0.265 54.625 54.840 0.084 0.000 0.810 4 L CB 2.067 44.173 42.059 0.080 0.000 1.231 4 L HN 0.771 nan 8.230 nan 0.000 0.423 5 T N 2.368 116.974 114.554 0.086 0.000 2.792 5 T HA 0.372 4.723 4.350 0.002 0.000 0.280 5 T C -0.468 174.297 174.700 0.109 0.000 0.990 5 T CA -0.600 61.555 62.100 0.091 0.000 0.960 5 T CB 1.581 70.493 68.868 0.074 0.000 0.939 5 T HN 0.469 nan 8.240 nan 0.000 0.439 6 Q N 1.778 121.651 119.800 0.122 0.000 2.245 6 Q HA 0.701 5.042 4.340 0.002 0.000 0.256 6 Q C -0.479 175.596 176.000 0.125 0.000 0.942 6 Q CA -0.792 55.101 55.803 0.150 0.000 0.896 6 Q CB 1.791 30.631 28.738 0.170 0.000 1.272 6 Q HN 0.809 nan 8.270 nan 0.000 0.442 7 S N 0.978 116.757 115.700 0.132 0.000 2.541 7 S HA 0.686 5.157 4.470 0.002 0.000 0.271 7 S C -2.833 171.815 174.600 0.080 0.000 1.133 7 S CA -1.411 56.843 58.200 0.091 0.000 0.876 7 S CB 2.043 65.285 63.200 0.070 0.000 1.105 7 S HN 0.328 nan 8.310 nan 0.000 0.470 8 P HA 0.407 nan 4.420 nan 0.000 0.276 8 P C 0.653 177.989 177.300 0.061 0.000 1.261 8 P CA -0.526 62.605 63.100 0.051 0.000 0.800 8 P CB 0.775 32.497 31.700 0.037 0.000 1.066 9 A N 0.966 123.820 122.820 0.057 0.000 2.014 9 A HA 0.073 4.394 4.320 0.002 0.000 0.218 9 A C 0.838 178.456 177.584 0.056 0.000 1.163 9 A CA 1.320 53.392 52.037 0.059 0.000 0.652 9 A CB -0.765 18.269 19.000 0.056 0.000 0.808 9 A HN 0.694 nan 8.150 nan 0.000 0.449 10 S N -1.784 113.948 115.700 0.054 0.000 2.533 10 S HA 0.642 5.113 4.470 0.002 0.000 0.271 10 S C -1.273 173.360 174.600 0.055 0.000 1.143 10 S CA -0.693 57.543 58.200 0.060 0.000 0.891 10 S CB 1.525 64.760 63.200 0.058 0.000 1.105 10 S HN 0.763 nan 8.310 nan 0.000 0.468 11 L N 1.046 122.310 121.223 0.068 0.000 2.431 11 L HA 0.796 5.137 4.340 0.002 0.000 0.266 11 L C -0.973 175.954 176.870 0.095 0.000 0.978 11 L CA -0.079 54.798 54.840 0.062 0.000 0.822 11 L CB 2.282 44.364 42.059 0.039 0.000 1.310 11 L HN 0.820 nan 8.230 nan 0.000 0.409 12 S N 3.116 118.863 115.700 0.079 0.000 2.442 12 S HA 0.959 5.430 4.470 0.002 0.000 0.297 12 S C -0.499 174.168 174.600 0.112 0.000 1.131 12 S CA -0.075 58.178 58.200 0.088 0.000 1.092 12 S CB 1.232 64.458 63.200 0.044 0.000 0.998 12 S HN 0.957 nan 8.310 nan 0.000 0.478 13 A N 2.651 125.591 122.820 0.200 0.000 2.587 13 A HA 0.816 5.137 4.320 0.002 0.000 0.293 13 A C -0.580 177.165 177.584 0.269 0.000 1.087 13 A CA -0.751 51.416 52.037 0.217 0.000 0.692 13 A CB 1.384 20.502 19.000 0.197 0.000 1.291 13 A HN 0.617 nan 8.150 nan 0.000 0.407 14 S N -0.285 115.523 115.700 0.181 0.000 2.651 14 S HA 0.564 5.035 4.470 0.002 0.000 0.291 14 S C 0.216 174.957 174.600 0.235 0.000 1.141 14 S CA -0.624 57.667 58.200 0.152 0.000 1.027 14 S CB 1.527 64.767 63.200 0.066 0.000 1.043 14 S HN 0.749 nan 8.310 nan 0.000 0.530 15 V N 1.972 122.019 119.914 0.222 0.000 2.901 15 V HA 0.312 4.433 4.120 0.002 0.000 0.307 15 V C 1.612 177.759 176.094 0.088 0.000 1.084 15 V CA 1.763 64.186 62.300 0.206 0.000 1.184 15 V CB 0.096 32.015 31.823 0.159 0.000 0.941 15 V HN 1.302 nan 8.190 nan 0.000 0.493 16 G N 2.959 111.780 108.800 0.035 0.000 2.267 16 G HA2 -0.233 3.728 3.960 0.002 0.000 0.257 16 G HA3 -0.233 3.728 3.960 0.002 0.000 0.257 16 G C 0.166 175.050 174.900 -0.026 0.000 0.998 16 G CA 0.345 45.442 45.100 -0.005 0.000 0.620 16 G HN 0.701 nan 8.290 nan 0.000 0.529 17 E N 0.781 120.971 120.200 -0.016 0.000 2.392 17 E HA 0.453 4.804 4.350 0.002 0.000 0.259 17 E C -0.256 176.286 176.600 -0.096 0.000 1.108 17 E CA 0.320 56.697 56.400 -0.038 0.000 0.916 17 E CB 0.599 30.291 29.700 -0.012 0.000 0.989 17 E HN 0.137 nan 8.360 nan 0.000 0.432 18 T N 1.611 116.105 114.554 -0.101 0.000 2.771 18 T HA 0.392 4.743 4.350 0.002 0.000 0.281 18 T C -0.382 174.235 174.700 -0.138 0.000 0.982 18 T CA -0.687 61.330 62.100 -0.138 0.000 0.978 18 T CB 0.793 69.589 68.868 -0.120 0.000 0.930 18 T HN 0.340 nan 8.240 nan 0.000 0.447 19 V N 1.314 121.113 119.914 -0.192 0.000 3.001 19 V HA 0.942 5.063 4.120 0.002 0.000 0.314 19 V C -0.547 175.422 176.094 -0.209 0.000 1.099 19 V CA -0.730 61.462 62.300 -0.180 0.000 0.989 19 V CB 2.303 34.010 31.823 -0.192 0.000 1.040 19 V HN 0.761 nan 8.190 nan 0.000 0.434 20 T N 4.989 119.443 114.554 -0.167 0.000 2.881 20 T HA 0.715 5.066 4.350 0.002 0.000 0.290 20 T C -0.377 174.239 174.700 -0.140 0.000 1.000 20 T CA -0.217 61.783 62.100 -0.167 0.000 0.978 20 T CB 1.248 70.050 68.868 -0.111 0.000 0.997 20 T HN 1.097 nan 8.240 nan 0.000 0.443 21 I N -0.384 120.076 120.570 -0.183 0.000 2.646 21 I HA 0.824 4.995 4.170 0.002 0.000 0.299 21 I C -0.729 175.422 176.117 0.058 0.000 1.036 21 I CA -0.707 60.544 61.300 -0.083 0.000 1.074 21 I CB 2.405 40.322 38.000 -0.139 0.000 1.258 21 I HN 0.370 nan 8.210 nan 0.000 0.430 22 T N 4.245 118.911 114.554 0.185 0.000 2.885 22 T HA 0.440 4.791 4.350 0.002 0.000 0.285 22 T C -1.071 173.855 174.700 0.376 0.000 1.019 22 T CA -0.451 61.815 62.100 0.276 0.000 1.010 22 T CB 1.483 70.436 68.868 0.142 0.000 1.022 22 T HN 0.782 nan 8.240 nan 0.000 0.466 23 c N 2.744 121.576 118.600 0.386 0.000 2.381 23 c HA 0.859 5.430 4.570 0.002 0.000 0.328 23 c C 0.142 174.364 174.090 0.220 0.000 1.190 23 c CA -0.370 56.097 56.329 0.229 0.000 1.369 23 c CB -0.793 41.719 42.510 0.004 0.000 2.029 23 c HN 1.141 nan 8.230 nan 0.000 0.448 24 R N 3.439 124.029 120.500 0.149 0.000 2.562 24 R HA 0.923 5.264 4.340 0.002 0.000 0.298 24 R C -0.193 176.166 176.300 0.100 0.000 0.961 24 R CA 0.201 56.378 56.100 0.128 0.000 0.881 24 R CB 1.201 31.549 30.300 0.080 0.000 1.159 24 R HN 1.720 nan 8.270 nan 0.000 0.450 25 A N 0.892 123.770 122.820 0.097 0.000 2.312 25 A HA 0.540 4.862 4.320 0.002 0.000 0.328 25 A C 1.129 178.721 177.584 0.014 0.000 1.158 25 A CA 0.120 52.182 52.037 0.042 0.000 0.821 25 A CB 1.126 20.139 19.000 0.021 0.000 1.170 25 A HN 1.630 nan 8.150 nan 0.000 0.490 26 S N 0.905 116.607 115.700 0.003 0.000 2.631 26 S HA 0.429 4.900 4.470 0.002 0.000 0.217 26 S C 0.671 175.261 174.600 -0.017 0.000 0.958 26 S CA 0.342 58.543 58.200 0.001 0.000 0.920 26 S CB -0.400 62.809 63.200 0.015 0.000 0.776 26 S HN 1.712 nan 8.310 nan 0.000 0.517 27 G N 0.742 109.515 108.800 -0.045 0.000 2.698 27 G HA2 0.419 4.380 3.960 0.002 0.000 0.293 27 G HA3 0.419 4.380 3.960 0.002 0.000 0.293 27 G C -1.623 173.191 174.900 -0.143 0.000 1.437 27 G CA -0.977 44.084 45.100 -0.065 0.000 0.852 27 G HN 0.099 nan 8.290 nan 0.000 0.499 28 N N 0.015 118.579 118.700 -0.226 0.000 2.447 28 N HA 0.091 4.832 4.740 0.002 0.000 0.263 28 N C 1.273 176.394 175.510 -0.649 0.000 1.226 28 N CA -0.205 52.577 53.050 -0.448 0.000 0.906 28 N CB 0.687 38.818 38.487 -0.594 0.000 1.060 28 N HN 0.547 nan 8.380 nan 0.000 0.468 29 I N -0.239 120.043 120.570 -0.479 0.000 4.082 29 I HA 0.295 4.467 4.170 0.002 0.000 0.337 29 I C -0.402 175.652 176.117 -0.106 0.000 1.352 29 I CA -0.366 60.759 61.300 -0.293 0.000 1.097 29 I CB -0.452 37.479 38.000 -0.115 0.000 1.048 29 I HN 0.466 nan 8.210 nan 0.000 0.393 30 H N 1.791 120.721 119.070 -0.233 0.000 2.713 30 H HA -0.215 4.342 4.556 0.001 0.000 0.311 30 H C 0.534 175.825 175.328 -0.061 0.000 1.175 30 H CA 0.829 56.799 56.048 -0.129 0.000 1.143 30 H CB -2.326 27.286 29.762 -0.251 0.000 1.434 30 H HN 0.747 nan 8.280 nan 0.000 0.418 31 N N -3.585 115.110 118.700 -0.009 0.000 2.863 31 N HA -0.250 4.491 4.740 0.002 0.000 0.245 31 N C -0.805 174.401 175.510 -0.507 0.000 1.001 31 N CA 1.011 53.886 53.050 -0.292 0.000 0.901 31 N CB -0.893 37.204 38.487 -0.650 0.000 1.124 31 N HN 0.531 nan 8.380 nan 0.000 0.582 32 Y N 0.906 121.206 120.300 0.000 0.000 2.570 32 Y HA 0.429 4.981 4.550 0.002 0.000 0.336 32 Y C 0.046 176.002 175.900 0.094 0.000 1.284 32 Y CA -0.093 58.129 58.100 0.204 0.000 1.761 32 Y CB 0.167 38.906 38.460 0.464 0.000 1.724 32 Y HN 0.144 nan 8.280 nan 0.000 0.455 33 L N 1.784 122.999 121.223 -0.012 0.000 2.409 33 L HA 0.902 5.244 4.340 0.002 0.000 0.272 33 L C -0.886 175.954 176.870 -0.050 0.000 0.980 33 L CA -0.539 54.211 54.840 -0.151 0.000 0.826 33 L CB 1.439 43.080 42.059 -0.695 0.000 1.268 33 L HN 0.298 nan 8.230 nan 0.000 0.407 34 A N 3.615 126.443 122.820 0.014 0.000 2.356 34 A HA 0.816 5.137 4.320 0.002 0.000 0.323 34 A C -1.937 175.511 177.584 -0.226 0.000 1.119 34 A CA -0.438 51.606 52.037 0.011 0.000 0.790 34 A CB 0.760 19.890 19.000 0.217 0.000 1.273 34 A HN 0.732 nan 8.150 nan 0.000 0.452 35 W N 0.036 121.239 121.300 -0.161 0.000 2.666 35 W HA 0.671 5.333 4.660 0.003 0.000 0.334 35 W C -1.177 175.128 176.519 -0.357 0.000 1.051 35 W CA 0.085 57.388 57.345 -0.071 0.000 1.224 35 W CB 1.596 31.090 29.460 0.056 0.000 1.405 35 W HN 0.612 nan 8.180 nan 0.000 0.513 36 Y N 0.967 121.572 120.300 0.508 0.000 2.512 36 Y HA 0.375 4.926 4.550 0.002 0.000 0.348 36 Y C -0.119 175.916 175.900 0.225 0.000 0.990 36 Y CA -1.390 56.908 58.100 0.330 0.000 1.033 36 Y CB 2.183 40.834 38.460 0.318 0.000 1.259 36 Y HN 0.304 nan 8.280 nan 0.000 0.461 37 Q N 2.410 122.310 119.800 0.168 0.000 2.342 37 Q HA 0.437 4.778 4.340 0.002 0.000 0.267 37 Q C -1.600 174.379 176.000 -0.034 0.000 1.038 37 Q CA -0.893 54.783 55.803 -0.212 0.000 0.832 37 Q CB 2.155 30.688 28.738 -0.342 0.000 1.323 37 Q HN 0.815 nan 8.270 nan 0.000 0.448 38 Q N 3.174 122.934 119.800 -0.066 0.000 2.290 38 Q HA 0.361 4.702 4.340 0.002 0.000 0.269 38 Q C -1.551 174.449 176.000 -0.001 0.000 1.016 38 Q CA -0.501 55.321 55.803 0.032 0.000 0.754 38 Q CB 1.592 30.414 28.738 0.140 0.000 1.247 38 Q HN 0.524 nan 8.270 nan 0.000 0.451 39 K N 1.711 122.117 120.400 0.010 0.000 2.087 39 K HA 0.198 4.519 4.320 0.002 0.000 0.255 39 K C -0.571 176.049 176.600 0.033 0.000 0.988 39 K CA -0.684 55.620 56.287 0.028 0.000 0.915 39 K CB 0.968 33.490 32.500 0.037 0.000 1.043 39 K HN 0.446 nan 8.250 nan 0.000 0.457 40 Q N 0.695 120.519 119.800 0.040 0.000 2.320 40 Q HA 0.009 4.350 4.340 0.002 0.000 0.311 40 Q C 0.709 176.722 176.000 0.023 0.000 1.083 40 Q CA 1.983 57.806 55.803 0.034 0.000 1.001 40 Q CB -0.206 28.553 28.738 0.036 0.000 1.074 40 Q HN 0.776 nan 8.270 nan 0.000 0.379 41 G N 2.888 111.697 108.800 0.015 0.000 2.184 41 G HA2 -0.238 3.723 3.960 0.002 0.000 0.264 41 G HA3 -0.238 3.723 3.960 0.002 0.000 0.264 41 G C -0.142 174.759 174.900 0.002 0.000 0.975 41 G CA 0.462 45.566 45.100 0.006 0.000 0.642 41 G HN 0.519 nan 8.290 nan 0.000 0.536 42 K N 0.316 120.718 120.400 0.003 0.000 2.306 42 K HA 0.706 5.027 4.320 0.002 0.000 0.236 42 K C 0.657 177.248 176.600 -0.014 0.000 1.013 42 K CA 0.039 56.326 56.287 -0.001 0.000 0.857 42 K CB 1.575 34.081 32.500 0.010 0.000 1.214 42 K HN 0.492 nan 8.250 nan 0.000 0.449 43 S N 0.349 116.038 115.700 -0.018 0.000 2.632 43 S HA 0.456 4.927 4.470 0.002 0.000 0.267 43 S C -2.485 172.105 174.600 -0.017 0.000 1.276 43 S CA -1.128 57.048 58.200 -0.040 0.000 0.998 43 S CB 0.645 63.819 63.200 -0.043 0.000 0.953 43 S HN 0.196 nan 8.310 nan 0.000 0.547 44 P HA 0.349 nan 4.420 nan 0.000 0.269 44 P C -1.002 176.363 177.300 0.109 0.000 1.215 44 P CA -0.131 62.983 63.100 0.024 0.000 0.780 44 P CB 0.320 31.949 31.700 -0.119 0.000 0.898 45 Q N 1.126 121.046 119.800 0.200 0.000 2.337 45 Q HA 0.451 4.792 4.340 0.002 0.000 0.270 45 Q C -1.036 175.146 176.000 0.303 0.000 1.043 45 Q CA -0.910 55.013 55.803 0.200 0.000 0.794 45 Q CB 1.328 30.118 28.738 0.088 0.000 1.281 45 Q HN 0.287 nan 8.270 nan 0.000 0.446 46 L N 3.316 124.716 121.223 0.294 0.000 2.499 46 L HA 0.101 4.442 4.340 0.002 0.000 0.273 46 L C -0.343 176.542 176.870 0.025 0.000 1.195 46 L CA 0.934 55.847 54.840 0.122 0.000 0.882 46 L CB 0.109 42.256 42.059 0.146 0.000 1.133 46 L HN 0.867 nan 8.230 nan 0.000 0.483 47 L N 4.524 125.723 121.223 -0.038 0.000 2.519 47 L HA 0.323 4.664 4.340 0.002 0.000 0.194 47 L C -0.297 176.581 176.870 0.014 0.000 1.072 47 L CA 0.022 54.822 54.840 -0.067 0.000 0.845 47 L CB 0.337 42.319 42.059 -0.128 0.000 1.138 47 L HN 0.393 nan 8.230 nan 0.000 0.487 48 V N -0.533 119.433 119.914 0.087 0.000 2.841 48 V HA 0.397 4.518 4.120 0.002 0.000 0.310 48 V C -1.417 174.788 176.094 0.185 0.000 1.090 48 V CA -0.758 61.618 62.300 0.125 0.000 0.930 48 V CB 1.870 33.811 31.823 0.197 0.000 1.014 48 V HN 0.233 nan 8.190 nan 0.000 0.425 49 Y N 1.512 121.847 120.300 0.058 0.000 2.609 49 Y HA 0.730 5.281 4.550 0.002 0.000 0.342 49 Y C -0.375 175.591 175.900 0.110 0.000 1.058 49 Y CA -2.314 55.809 58.100 0.038 0.000 1.055 49 Y CB 0.780 39.224 38.460 -0.026 0.000 1.292 49 Y HN 0.571 nan 8.280 nan 0.000 0.476 50 Y N 2.124 122.432 120.300 0.013 0.000 3.108 50 Y HA -0.326 4.225 4.550 0.002 0.000 0.208 50 Y C 1.026 176.890 175.900 -0.060 0.000 1.245 50 Y CA 1.663 59.728 58.100 -0.057 0.000 1.171 50 Y CB -1.682 36.733 38.460 -0.074 0.000 1.331 50 Y HN 1.096 nan 8.280 nan 0.000 0.534 51 T N -2.753 111.711 114.554 -0.151 0.000 12.481 51 T HA -0.392 3.959 4.350 0.002 0.000 0.418 51 T C 1.039 175.773 174.700 0.056 0.000 1.450 51 T CA 3.292 65.382 62.100 -0.017 0.000 2.393 51 T CB -1.355 67.472 68.868 -0.068 0.000 2.837 51 T HN 1.089 nan 8.240 nan 0.000 0.792 52 T N -1.193 113.344 114.554 -0.028 0.000 3.003 52 T HA 0.330 4.681 4.350 0.002 0.000 0.261 52 T C 0.498 175.144 174.700 -0.090 0.000 1.003 52 T CA 0.575 62.660 62.100 -0.026 0.000 0.917 52 T CB 0.409 69.266 68.868 -0.018 0.000 1.084 52 T HN 0.451 nan 8.240 nan 0.000 0.522 53 T N 3.870 118.290 114.554 -0.224 0.000 2.761 53 T HA 0.477 4.828 4.350 0.002 0.000 0.296 53 T C 0.088 174.584 174.700 -0.340 0.000 0.934 53 T CA -0.487 61.390 62.100 -0.371 0.000 1.091 53 T CB 0.570 68.979 68.868 -0.765 0.000 0.896 53 T HN 0.288 nan 8.240 nan 0.000 0.515 54 L N 2.797 123.941 121.223 -0.133 0.000 2.397 54 L HA 0.453 4.794 4.340 0.002 0.000 0.271 54 L C 1.084 177.994 176.870 0.066 0.000 1.148 54 L CA -0.769 54.056 54.840 -0.025 0.000 0.825 54 L CB 0.500 42.564 42.059 0.009 0.000 1.117 54 L HN 0.690 nan 8.230 nan 0.000 0.456 55 A N 1.899 124.798 122.820 0.131 0.000 2.313 55 A HA 0.400 4.721 4.320 0.002 0.000 0.261 55 A C 0.252 177.900 177.584 0.107 0.000 1.090 55 A CA 0.139 52.297 52.037 0.202 0.000 0.807 55 A CB 0.051 19.152 19.000 0.168 0.000 1.055 55 A HN 0.844 nan 8.150 nan 0.000 0.492 56 D N -0.804 119.655 120.400 0.098 0.000 2.455 56 D HA 0.467 5.108 4.640 0.002 0.000 0.241 56 D C 1.421 177.749 176.300 0.046 0.000 1.138 56 D CA 0.662 54.700 54.000 0.064 0.000 0.877 56 D CB -0.029 40.803 40.800 0.053 0.000 1.187 56 D HN 2.227 nan 8.370 nan 0.000 0.451 57 G N 0.054 108.879 108.800 0.042 0.000 2.184 57 G HA2 -0.151 3.810 3.960 0.002 0.000 0.264 57 G HA3 -0.151 3.810 3.960 0.002 0.000 0.264 57 G C 0.634 175.554 174.900 0.033 0.000 0.975 57 G CA 0.418 45.540 45.100 0.037 0.000 0.642 57 G HN 1.371 nan 8.290 nan 0.000 0.536 58 V N 3.144 123.072 119.914 0.023 0.000 2.583 58 V HA 0.432 4.553 4.120 0.002 0.000 0.287 58 V C -0.902 175.236 176.094 0.074 0.000 1.051 58 V CA -1.126 61.171 62.300 -0.006 0.000 1.010 58 V CB 1.203 32.977 31.823 -0.081 0.000 0.988 58 V HN 0.255 nan 8.190 nan 0.000 0.478 59 P HA 0.100 nan 4.420 nan 0.000 0.269 59 P C 0.604 178.034 177.300 0.217 0.000 1.215 59 P CA -0.179 63.033 63.100 0.187 0.000 0.780 59 P CB 0.587 32.419 31.700 0.219 0.000 0.898 60 S N 1.317 117.087 115.700 0.116 0.000 2.607 60 S HA -0.099 4.372 4.470 0.002 0.000 0.224 60 S C 1.530 176.151 174.600 0.035 0.000 0.969 60 S CA 0.056 58.301 58.200 0.076 0.000 0.927 60 S CB -0.707 62.514 63.200 0.035 0.000 0.772 60 S HN 0.600 nan 8.310 nan 0.000 0.533 61 R N 0.162 120.670 120.500 0.013 0.000 2.235 61 R HA 0.133 4.474 4.340 0.002 0.000 0.213 61 R C -0.539 175.592 176.300 -0.283 0.000 1.059 61 R CA 0.345 56.350 56.100 -0.157 0.000 0.997 61 R CB -0.314 29.858 30.300 -0.213 0.000 0.884 61 R HN 0.389 nan 8.270 nan 0.000 0.462 62 F N 1.673 121.575 119.950 -0.080 0.000 2.404 62 F HA 0.307 4.835 4.527 0.002 0.000 0.345 62 F C 0.102 175.835 175.800 -0.112 0.000 1.110 62 F CA -0.311 57.621 58.000 -0.112 0.000 1.130 62 F CB 1.794 40.745 39.000 -0.082 0.000 1.129 62 F HN 0.059 nan 8.300 nan 0.000 0.500 63 S N 1.277 116.983 115.700 0.009 0.000 2.546 63 S HA 0.840 5.311 4.470 0.002 0.000 0.272 63 S C -0.662 173.894 174.600 -0.074 0.000 1.140 63 S CA -0.929 57.257 58.200 -0.023 0.000 0.920 63 S CB 1.485 64.659 63.200 -0.042 0.000 1.083 63 S HN 0.909 nan 8.310 nan 0.000 0.476 64 G N 0.766 109.548 108.800 -0.029 0.000 2.432 64 G HA2 0.760 4.721 3.960 0.002 0.000 0.331 64 G HA3 0.760 4.721 3.960 0.002 0.000 0.331 64 G C -0.524 174.407 174.900 0.052 0.000 1.170 64 G CA -0.524 44.577 45.100 0.001 0.000 0.943 64 G HN 1.542 nan 8.290 nan 0.000 0.483 65 S N -0.763 114.998 115.700 0.102 0.000 2.638 65 S HA 0.967 5.438 4.470 0.002 0.000 0.274 65 S C -0.170 174.487 174.600 0.095 0.000 1.157 65 S CA -0.005 58.233 58.200 0.065 0.000 0.826 65 S CB 1.810 65.009 63.200 -0.002 0.000 1.139 65 S HN 2.509 nan 8.310 nan 0.000 0.474 66 G N -0.141 108.633 108.800 -0.044 0.000 2.351 66 G HA2 0.517 4.478 3.960 0.002 0.000 0.353 66 G HA3 0.517 4.478 3.960 0.002 0.000 0.353 66 G C -0.733 173.921 174.900 -0.409 0.000 1.358 66 G CA 0.224 45.136 45.100 -0.314 0.000 0.995 66 G HN 2.407 nan 8.290 nan 0.000 0.611 67 S N -1.527 113.687 115.700 -0.811 0.000 2.633 67 S HA 0.887 5.358 4.470 0.002 0.000 0.271 67 S C 0.998 175.297 174.600 -0.502 0.000 1.112 67 S CA 0.710 58.629 58.200 -0.468 0.000 0.828 67 S CB 1.050 64.119 63.200 -0.219 0.000 1.086 67 S HN 3.120 nan 8.310 nan 0.000 0.461 68 G N 1.587 110.243 108.800 -0.240 0.000 2.565 68 G HA2 -0.292 3.669 3.960 0.002 0.000 0.295 68 G HA3 -0.292 3.669 3.960 0.002 0.000 0.295 68 G C 0.795 175.622 174.900 -0.122 0.000 1.165 68 G CA 1.488 46.450 45.100 -0.230 0.000 0.977 68 G HN 2.373 nan 8.290 nan 0.000 0.546 69 T N -2.302 112.171 114.554 -0.135 0.000 3.092 69 T HA 0.557 4.908 4.350 0.002 0.000 0.258 69 T C 0.499 175.183 174.700 -0.026 0.000 1.031 69 T CA 1.326 63.427 62.100 0.002 0.000 0.925 69 T CB 0.842 69.685 68.868 -0.041 0.000 1.036 69 T HN 0.711 nan 8.240 nan 0.000 0.544 70 Q N 0.627 120.218 119.800 -0.349 0.000 2.310 70 Q HA 0.597 4.938 4.340 0.002 0.000 0.270 70 Q C -2.087 173.537 176.000 -0.627 0.000 1.025 70 Q CA -0.842 54.794 55.803 -0.278 0.000 0.772 70 Q CB 1.096 29.710 28.738 -0.207 0.000 1.253 70 Q HN 0.489 nan 8.270 nan 0.000 0.450 71 Y N 0.388 120.732 120.300 0.073 0.000 2.545 71 Y HA 0.774 5.325 4.550 0.001 0.000 0.348 71 Y C -0.169 175.894 175.900 0.273 0.000 1.002 71 Y CA -0.762 57.430 58.100 0.153 0.000 1.039 71 Y CB 2.861 41.415 38.460 0.157 0.000 1.271 71 Y HN 0.517 nan 8.280 nan 0.000 0.467 72 S N 1.598 117.529 115.700 0.385 0.000 2.599 72 S HA 0.690 5.161 4.470 0.002 0.000 0.287 72 S C -2.045 172.549 174.600 -0.009 0.000 1.105 72 S CA -0.605 57.733 58.200 0.230 0.000 0.899 72 S CB 1.875 65.102 63.200 0.046 0.000 1.100 72 S HN 0.481 nan 8.310 nan 0.000 0.482 73 L N 2.881 123.856 121.223 -0.414 0.000 2.343 73 L HA 0.626 4.967 4.340 0.002 0.000 0.278 73 L C -0.757 175.846 176.870 -0.444 0.000 0.996 73 L CA -0.208 54.182 54.840 -0.750 0.000 0.831 73 L CB 1.199 42.353 42.059 -1.507 0.000 1.232 73 L HN 0.595 nan 8.230 nan 0.000 0.413 74 K N 5.565 125.775 120.400 -0.317 0.000 2.244 74 K HA 0.673 4.995 4.320 0.002 0.000 0.260 74 K C -1.387 175.018 176.600 -0.326 0.000 0.951 74 K CA -0.484 55.641 56.287 -0.270 0.000 0.826 74 K CB 1.014 33.403 32.500 -0.185 0.000 1.108 74 K HN 0.678 nan 8.250 nan 0.000 0.433 75 I N 3.734 124.064 120.570 -0.399 0.000 2.382 75 I HA 0.240 4.411 4.170 0.002 0.000 0.285 75 I C -0.561 175.313 176.117 -0.405 0.000 1.007 75 I CA -1.092 59.868 61.300 -0.567 0.000 1.142 75 I CB 1.446 38.994 38.000 -0.754 0.000 1.289 75 I HN 0.491 nan 8.210 nan 0.000 0.453 76 N N 4.303 122.785 118.700 -0.363 0.000 2.488 76 N HA 0.104 4.845 4.740 0.002 0.000 0.274 76 N C 0.158 175.530 175.510 -0.231 0.000 1.111 76 N CA 0.156 53.060 53.050 -0.243 0.000 0.974 76 N CB 1.109 39.485 38.487 -0.185 0.000 1.089 76 N HN 0.753 nan 8.380 nan 0.000 0.465 77 S N 1.128 116.726 115.700 -0.169 0.000 3.339 77 S HA -0.239 4.232 4.470 0.002 0.000 0.320 77 S C 0.123 174.631 174.600 -0.154 0.000 0.870 77 S CA -0.070 58.052 58.200 -0.129 0.000 1.365 77 S CB -1.826 61.322 63.200 -0.087 0.000 1.157 77 S HN 0.504 nan 8.310 nan 0.000 0.516 78 L N 2.447 123.559 121.223 -0.186 0.000 2.559 78 L HA 0.058 4.399 4.340 0.002 0.000 0.282 78 L C 1.168 177.979 176.870 -0.099 0.000 1.232 78 L CA 0.476 55.169 54.840 -0.246 0.000 0.885 78 L CB 0.171 42.025 42.059 -0.342 0.000 1.131 78 L HN 0.658 nan 8.230 nan 0.000 0.498 79 Q N 4.033 123.779 119.800 -0.090 0.000 2.248 79 Q HA 0.297 4.638 4.340 0.002 0.000 0.263 79 Q C -1.719 174.380 176.000 0.164 0.000 1.007 79 Q CA -2.014 53.819 55.803 0.050 0.000 0.877 79 Q CB 1.310 30.071 28.738 0.038 0.000 1.315 79 Q HN 0.260 nan 8.270 nan 0.000 0.454 80 P HA -0.195 nan 4.420 nan 0.000 0.216 80 P C 0.441 177.951 177.300 0.350 0.000 1.150 80 P CA 1.477 64.807 63.100 0.383 0.000 0.843 80 P CB 0.238 32.054 31.700 0.194 0.000 0.787 81 D N -0.953 119.573 120.400 0.211 0.000 2.309 81 D HA -0.156 4.485 4.640 0.002 0.000 0.212 81 D C 0.817 177.232 176.300 0.190 0.000 0.968 81 D CA 0.923 55.028 54.000 0.175 0.000 0.882 81 D CB -0.771 40.109 40.800 0.135 0.000 0.918 81 D HN 0.224 nan 8.370 nan 0.000 0.503 82 D N -0.321 120.170 120.400 0.151 0.000 2.349 82 D HA 0.040 4.681 4.640 0.002 0.000 0.215 82 D C 0.275 176.609 176.300 0.058 0.000 1.016 82 D CA 0.005 54.070 54.000 0.109 0.000 0.870 82 D CB -0.152 40.577 40.800 -0.118 0.000 0.917 82 D HN 0.198 nan 8.370 nan 0.000 0.524 83 F N 0.634 120.687 119.950 0.171 0.000 2.389 83 F HA 0.503 5.031 4.527 0.002 0.000 0.337 83 F C 1.545 177.428 175.800 0.138 0.000 1.112 83 F CA 0.388 58.486 58.000 0.164 0.000 1.192 83 F CB 1.403 40.462 39.000 0.098 0.000 1.185 83 F HN -0.037 nan 8.300 nan 0.000 0.552 84 G N 0.418 109.395 108.800 0.295 0.000 2.350 84 G HA2 0.239 4.200 3.960 0.002 0.000 0.276 84 G HA3 0.239 4.200 3.960 0.002 0.000 0.276 84 G C -1.692 173.254 174.900 0.077 0.000 1.313 84 G CA -1.020 44.149 45.100 0.116 0.000 0.903 84 G HN 0.570 nan 8.290 nan 0.000 0.490 85 S N -0.476 115.182 115.700 -0.069 0.000 2.489 85 S HA 0.751 5.222 4.470 0.002 0.000 0.291 85 S C -1.401 172.971 174.600 -0.380 0.000 1.151 85 S CA -0.223 57.901 58.200 -0.127 0.000 1.082 85 S CB 1.003 64.165 63.200 -0.064 0.000 1.019 85 S HN 0.438 nan 8.310 nan 0.000 0.492 86 Y N 1.526 121.722 120.300 -0.173 0.000 2.393 86 Y HA 0.534 5.085 4.550 0.002 0.000 0.341 86 Y C -0.752 175.072 175.900 -0.128 0.000 0.988 86 Y CA -0.712 57.398 58.100 0.016 0.000 1.078 86 Y CB 1.124 39.666 38.460 0.135 0.000 1.203 86 Y HN 0.565 nan 8.280 nan 0.000 0.453 87 Y N 1.559 122.164 120.300 0.508 0.000 2.446 87 Y HA 0.570 5.121 4.550 0.002 0.000 0.345 87 Y C -0.010 176.134 175.900 0.407 0.000 0.984 87 Y CA -1.419 56.942 58.100 0.436 0.000 1.058 87 Y CB 1.476 40.151 38.460 0.358 0.000 1.220 87 Y HN 0.739 nan 8.280 nan 0.000 0.455 88 c N 1.553 120.278 118.600 0.207 0.000 2.399 88 c HA 0.856 5.427 4.570 0.002 0.000 0.348 88 c C -0.653 173.435 174.090 -0.003 0.000 1.183 88 c CA -0.662 55.456 56.329 -0.352 0.000 2.023 88 c CB 1.370 43.223 42.510 -1.095 0.000 2.361 88 c HN 0.896 nan 8.230 nan 0.000 0.521 89 Q N 0.915 120.642 119.800 -0.121 0.000 2.340 89 Q HA 0.453 4.794 4.340 0.002 0.000 0.276 89 Q C -1.418 174.445 176.000 -0.228 0.000 1.048 89 Q CA -0.220 55.395 55.803 -0.313 0.000 0.832 89 Q CB 2.165 30.634 28.738 -0.449 0.000 1.373 89 Q HN 1.089 nan 8.270 nan 0.000 0.409 90 H N 0.122 119.011 119.070 -0.302 0.000 2.595 90 H HA 0.574 5.131 4.556 0.001 0.000 0.346 90 H C -1.143 174.095 175.328 -0.150 0.000 1.181 90 H CA -0.590 55.408 56.048 -0.083 0.000 1.242 90 H CB 0.864 30.606 29.762 -0.033 0.000 1.652 90 H HN 0.508 nan 8.280 nan 0.000 0.548 91 F N 0.614 120.687 119.950 0.205 0.000 2.810 91 F HA 0.146 4.674 4.527 0.002 0.000 0.353 91 F C -0.637 175.243 175.800 0.133 0.000 1.227 91 F CA -0.724 57.320 58.000 0.074 0.000 1.210 91 F CB 0.508 39.562 39.000 0.090 0.000 1.039 91 F HN 0.577 nan 8.300 nan 0.000 0.509 92 W N 2.079 123.634 121.300 0.424 0.000 2.387 92 W HA 0.399 5.060 4.660 0.001 0.000 0.310 92 W C 0.817 177.404 176.519 0.112 0.000 1.181 92 W CA 0.369 57.800 57.345 0.144 0.000 1.333 92 W CB 0.906 30.456 29.460 0.150 0.000 1.286 92 W HN 0.286 nan 8.180 nan 0.000 0.455 93 S N 3.403 118.711 115.700 -0.654 0.000 3.736 93 S HA -0.285 4.186 4.470 0.002 0.000 0.627 93 S C -0.016 174.452 174.600 -0.220 0.000 2.426 93 S CA 1.974 59.846 58.200 -0.546 0.000 4.022 93 S CB -1.454 61.302 63.200 -0.740 0.000 0.237 93 S HN 1.095 nan 8.310 nan 0.000 0.967 94 T N 0.657 115.126 114.554 -0.142 0.000 2.868 94 T HA 0.768 5.119 4.350 0.002 0.000 0.306 94 T C -3.087 171.595 174.700 -0.030 0.000 1.224 94 T CA -0.727 61.324 62.100 -0.082 0.000 1.012 94 T CB 1.471 70.281 68.868 -0.097 0.000 1.221 94 T HN 0.820 nan 8.240 nan 0.000 0.499 95 P HA 0.550 nan 4.420 nan 0.000 0.274 95 P C -0.745 176.494 177.300 -0.101 0.000 1.246 95 P CA -0.684 62.379 63.100 -0.062 0.000 0.795 95 P CB 0.653 32.328 31.700 -0.041 0.000 1.006 96 R N 0.012 120.348 120.500 -0.272 0.000 2.500 96 R HA 0.656 4.997 4.340 0.002 0.000 0.275 96 R C 0.500 176.511 176.300 -0.481 0.000 1.051 96 R CA 0.056 55.784 56.100 -0.620 0.000 1.088 96 R CB 0.450 30.315 30.300 -0.724 0.000 1.063 96 R HN 0.711 nan 8.270 nan 0.000 0.511 97 T N -2.092 112.088 114.554 -0.622 0.000 2.816 97 T HA 0.642 4.993 4.350 0.002 0.000 0.299 97 T C -0.847 173.623 174.700 -0.383 0.000 1.230 97 T CA -0.767 61.177 62.100 -0.259 0.000 1.007 97 T CB 0.921 69.787 68.868 -0.003 0.000 1.289 97 T HN 0.190 nan 8.240 nan 0.000 0.508 98 F N 0.045 119.937 119.950 -0.096 0.000 2.523 98 F HA 0.719 5.247 4.527 0.002 0.000 0.329 98 F C 1.268 177.098 175.800 0.049 0.000 1.061 98 F CA -0.394 57.584 58.000 -0.037 0.000 0.967 98 F CB 1.713 40.666 39.000 -0.080 0.000 1.218 98 F HN 1.034 nan 8.300 nan 0.000 0.480 99 G N -0.001 108.968 108.800 0.282 0.000 2.599 99 G HA2 0.375 4.336 3.960 0.002 0.000 0.264 99 G HA3 0.375 4.336 3.960 0.002 0.000 0.264 99 G C 0.973 176.060 174.900 0.311 0.000 1.200 99 G CA -0.247 44.985 45.100 0.219 0.000 0.896 99 G HN 0.931 nan 8.290 nan 0.000 0.536 100 G N -1.172 107.766 108.800 0.230 0.000 2.509 100 G HA2 0.435 4.396 3.960 0.002 0.000 0.218 100 G HA3 0.435 4.396 3.960 0.002 0.000 0.218 100 G C 1.018 176.075 174.900 0.262 0.000 1.124 100 G CA 1.032 46.268 45.100 0.227 0.000 0.776 100 G HN 2.013 nan 8.290 nan 0.000 0.547 101 G N -2.233 106.663 108.800 0.161 0.000 2.675 101 G HA2 0.199 4.160 3.960 0.002 0.000 0.686 101 G HA3 0.199 4.160 3.960 0.002 0.000 0.686 101 G C -0.633 174.227 174.900 -0.067 0.000 1.215 101 G CA -0.369 44.596 45.100 -0.225 0.000 0.777 101 G HN 0.641 nan 8.290 nan 0.000 0.638 102 T N 1.743 116.238 114.554 -0.098 0.000 2.881 102 T HA 0.520 4.871 4.350 0.002 0.000 0.291 102 T C 0.061 174.796 174.700 0.058 0.000 0.990 102 T CA -0.614 61.512 62.100 0.043 0.000 0.976 102 T CB 1.626 70.565 68.868 0.118 0.000 0.970 102 T HN 0.690 nan 8.240 nan 0.000 0.438 103 K N 4.174 124.615 120.400 0.068 0.000 2.262 103 K HA 0.442 4.764 4.320 0.002 0.000 0.282 103 K C -0.791 175.898 176.600 0.149 0.000 1.066 103 K CA -0.625 55.721 56.287 0.099 0.000 0.901 103 K CB 0.598 33.145 32.500 0.079 0.000 1.089 103 K HN 0.509 nan 8.250 nan 0.000 0.476 104 L N 6.268 127.627 121.223 0.227 0.000 2.262 104 L HA 0.272 4.614 4.340 0.002 0.000 0.288 104 L C -0.389 176.719 176.870 0.398 0.000 1.035 104 L CA -0.260 54.745 54.840 0.275 0.000 0.820 104 L CB 0.850 43.070 42.059 0.268 0.000 1.204 104 L HN 0.783 nan 8.230 nan 0.000 0.424 105 E N 4.649 125.052 120.200 0.339 0.000 2.288 105 E HA 0.347 4.698 4.350 0.002 0.000 0.268 105 E C -0.639 175.987 176.600 0.044 0.000 0.885 105 E CA -0.941 55.580 56.400 0.201 0.000 0.767 105 E CB 2.942 32.688 29.700 0.077 0.000 1.220 105 E HN 0.469 nan 8.360 nan 0.000 0.427 106 I N 2.119 122.424 120.570 -0.441 0.000 2.618 106 I HA 0.013 4.184 4.170 0.002 0.000 0.284 106 I C 0.570 176.530 176.117 -0.261 0.000 1.146 106 I CA 0.232 61.081 61.300 -0.750 0.000 1.425 106 I CB 0.443 37.822 38.000 -1.035 0.000 1.383 106 I HN 0.561 nan 8.210 nan 0.000 0.562 107 K N 0.000 120.309 120.400 -0.152 0.000 2.780 107 K HA 0.000 4.321 4.320 0.002 0.000 0.191 107 K CA 0.000 56.248 56.287 -0.064 0.000 0.838 107 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543