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 2dyr_1_F DATA FIRST_RESID 1 DATA SEQUENCE ASGGGVPTDE EQATGLEREV MLAARKGQDP YNILAPKATS GTKEDPNLVP DATA SEQUENCE SITNKRIVGC ICEEDNSTVI WFWLHKGEAQ RCPSCGTHYK LVPHQLAH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 2 S N -1.393 114.307 115.700 -0.001 0.000 2.651 2 S HA 0.885 5.355 4.470 0.000 0.000 0.279 2 S C -0.048 174.551 174.600 -0.001 0.000 1.148 2 S CA 0.174 58.373 58.200 -0.001 0.000 0.837 2 S CB 1.421 64.620 63.200 -0.001 0.000 1.138 2 S HN 2.284 nan 8.310 nan 0.000 0.478 3 G N -0.996 107.803 108.800 -0.001 0.000 2.427 3 G HA2 0.679 4.638 3.960 0.000 0.000 0.306 3 G HA3 0.679 4.638 3.960 0.000 0.000 0.306 3 G C -0.336 174.563 174.900 -0.001 0.000 1.280 3 G CA -0.064 45.035 45.100 -0.001 0.000 0.837 3 G HN 1.287 nan 8.290 nan 0.000 0.482 4 G N -2.540 106.260 108.800 -0.001 0.000 3.286 4 G HA2 0.645 4.605 3.960 0.000 0.000 0.166 4 G HA3 0.645 4.605 3.960 0.000 0.000 0.166 4 G C 0.982 175.881 174.900 -0.002 0.000 1.155 4 G CA 0.792 45.892 45.100 -0.001 0.000 0.871 4 G HN 2.364 nan 8.290 nan 0.000 0.637 5 G N -2.221 106.578 108.800 -0.002 0.000 2.176 5 G HA2 -0.117 3.843 3.960 0.000 0.000 0.232 5 G HA3 -0.117 3.843 3.960 0.000 0.000 0.232 5 G C 0.031 174.930 174.900 -0.002 0.000 0.986 5 G CA 0.361 45.460 45.100 -0.002 0.000 0.643 5 G HN 1.311 nan 8.290 nan 0.000 0.522 6 V N 3.622 123.535 119.914 -0.002 0.000 2.370 6 V HA 0.524 4.644 4.120 0.000 0.000 0.283 6 V C -0.875 175.217 176.094 -0.003 0.000 1.023 6 V CA -1.366 60.932 62.300 -0.003 0.000 0.857 6 V CB 1.424 33.245 31.823 -0.003 0.000 0.985 6 V HN 0.325 nan 8.190 nan 0.000 0.443 7 P HA 0.206 nan 4.420 nan 0.000 0.269 7 P C -0.150 177.148 177.300 -0.004 0.000 1.215 7 P CA -0.022 63.076 63.100 -0.004 0.000 0.780 7 P CB 0.577 32.274 31.700 -0.004 0.000 0.898 8 T N -2.437 112.115 114.554 -0.004 0.000 2.936 8 T HA 0.225 4.575 4.350 0.000 0.000 0.282 8 T C 0.818 175.515 174.700 -0.005 0.000 1.003 8 T CA -0.628 61.470 62.100 -0.004 0.000 1.005 8 T CB 1.039 69.906 68.868 -0.003 0.000 1.097 8 T HN 0.184 nan 8.240 nan 0.000 0.532 9 D N 0.047 120.444 120.400 -0.006 0.000 2.144 9 D HA -0.078 4.562 4.640 0.000 0.000 0.199 9 D C 1.849 178.145 176.300 -0.006 0.000 0.984 9 D CA 1.180 55.176 54.000 -0.007 0.000 0.834 9 D CB -0.182 40.614 40.800 -0.007 0.000 0.955 9 D HN 0.799 nan 8.370 nan 0.000 0.465 10 E N 1.354 121.552 120.200 -0.005 0.000 2.118 10 E HA -0.190 4.160 4.350 0.000 0.000 0.195 10 E C 1.625 178.222 176.600 -0.004 0.000 0.992 10 E CA 1.364 57.762 56.400 -0.004 0.000 0.804 10 E CB -0.029 29.670 29.700 -0.002 0.000 0.741 10 E HN 0.368 nan 8.360 nan 0.000 0.458 11 E N -0.668 119.530 120.200 -0.004 0.000 2.170 11 E HA -0.064 4.286 4.350 0.000 0.000 0.191 11 E C 1.864 178.461 176.600 -0.005 0.000 0.981 11 E CA 0.824 57.222 56.400 -0.004 0.000 0.830 11 E CB 0.061 29.759 29.700 -0.003 0.000 0.775 11 E HN 0.268 nan 8.360 nan 0.000 0.470 12 Q N 0.114 119.910 119.800 -0.006 0.000 2.245 12 Q HA 0.240 4.580 4.340 0.000 0.000 0.236 12 Q C -0.021 175.973 176.000 -0.010 0.000 0.842 12 Q CA -0.132 55.666 55.803 -0.008 0.000 0.945 12 Q CB 0.782 29.516 28.738 -0.007 0.000 1.122 12 Q HN 0.106 nan 8.270 nan 0.000 0.506 13 A N 0.564 123.377 122.820 -0.011 0.000 2.531 13 A HA 0.319 4.639 4.320 0.000 0.000 0.236 13 A C 0.153 177.726 177.584 -0.017 0.000 1.062 13 A CA 0.675 52.703 52.037 -0.016 0.000 0.760 13 A CB 0.598 19.588 19.000 -0.016 0.000 0.995 13 A HN 0.250 nan 8.150 nan 0.000 0.501 14 T N 0.290 114.830 114.554 -0.023 0.000 2.716 14 T HA 0.656 5.006 4.350 0.000 0.000 0.286 14 T C 0.840 175.519 174.700 -0.035 0.000 1.052 14 T CA 1.101 63.187 62.100 -0.023 0.000 1.024 14 T CB 0.618 69.474 68.868 -0.019 0.000 1.349 14 T HN 2.549 nan 8.240 nan 0.000 0.525 15 G N 1.071 109.851 108.800 -0.034 0.000 2.602 15 G HA2 -0.267 3.693 3.960 0.000 0.000 0.306 15 G HA3 -0.267 3.693 3.960 0.000 0.000 0.306 15 G C 0.910 175.764 174.900 -0.077 0.000 1.301 15 G CA 0.693 45.764 45.100 -0.048 0.000 0.974 15 G HN 1.105 nan 8.290 nan 0.000 0.547 16 L N 0.878 122.030 121.223 -0.119 0.000 2.131 16 L HA 0.061 4.401 4.340 0.000 0.000 0.210 16 L C 2.648 179.409 176.870 -0.182 0.000 1.092 16 L CA 3.010 57.721 54.840 -0.216 0.000 0.759 16 L CB -0.657 41.228 42.059 -0.290 0.000 0.903 16 L HN 0.808 nan 8.230 nan 0.000 0.435 17 E N -0.585 119.546 120.200 -0.115 0.000 2.085 17 E HA -0.303 4.047 4.350 0.000 0.000 0.194 17 E C 2.411 178.976 176.600 -0.058 0.000 0.994 17 E CA 1.262 57.613 56.400 -0.080 0.000 0.801 17 E CB -0.136 29.531 29.700 -0.055 0.000 0.743 17 E HN 0.486 nan 8.360 nan 0.000 0.453 18 R N 0.396 120.867 120.500 -0.048 0.000 2.075 18 R HA -0.142 4.198 4.340 0.000 0.000 0.232 18 R C 2.195 178.484 176.300 -0.018 0.000 1.126 18 R CA 1.669 57.753 56.100 -0.028 0.000 0.963 18 R CB -0.020 30.267 30.300 -0.021 0.000 0.858 18 R HN 0.239 nan 8.270 nan 0.000 0.435 19 E N -0.292 119.892 120.200 -0.027 0.000 2.058 19 E HA -0.198 4.152 4.350 0.000 0.000 0.194 19 E C 1.994 178.627 176.600 0.054 0.000 0.997 19 E CA 1.715 58.127 56.400 0.020 0.000 0.801 19 E CB -0.037 29.681 29.700 0.030 0.000 0.746 19 E HN 0.169 nan 8.360 nan 0.000 0.450 20 V N 1.582 121.499 119.914 0.006 0.000 2.343 20 V HA -0.300 3.820 4.120 0.000 0.000 0.247 20 V C 2.397 178.513 176.094 0.036 0.000 1.051 20 V CA 1.916 64.246 62.300 0.050 0.000 1.036 20 V CB -0.422 31.398 31.823 -0.006 0.000 0.654 20 V HN 0.352 nan 8.190 nan 0.000 0.451 21 M N -0.597 119.009 119.600 0.009 0.000 2.086 21 M HA -0.186 4.294 4.480 0.000 0.000 0.261 21 M C 2.101 178.408 176.300 0.012 0.000 1.067 21 M CA 2.078 57.383 55.300 0.007 0.000 1.116 21 M CB -0.159 32.439 32.600 -0.003 0.000 1.348 21 M HN 0.260 nan 8.290 nan 0.000 0.407 22 L N -0.118 121.113 121.223 0.012 0.000 2.093 22 L HA -0.111 4.229 4.340 0.000 0.000 0.208 22 L C 2.785 179.663 176.870 0.013 0.000 1.085 22 L CA 1.010 55.856 54.840 0.009 0.000 0.755 22 L CB -1.111 40.950 42.059 0.004 0.000 0.904 22 L HN 0.403 nan 8.230 nan 0.000 0.435 23 A N 0.390 123.228 122.820 0.029 0.000 1.902 23 A HA -0.154 4.166 4.320 0.000 0.000 0.217 23 A C 2.560 180.158 177.584 0.024 0.000 1.181 23 A CA 1.709 53.763 52.037 0.028 0.000 0.623 23 A CB -0.680 18.356 19.000 0.060 0.000 0.818 23 A HN 0.382 nan 8.150 nan 0.000 0.443 24 A N -0.566 122.272 122.820 0.030 0.000 1.972 24 A HA -0.176 4.144 4.320 0.000 0.000 0.219 24 A C 2.233 179.826 177.584 0.014 0.000 1.169 24 A CA 1.708 53.758 52.037 0.023 0.000 0.635 24 A CB -0.471 18.542 19.000 0.023 0.000 0.810 24 A HN 0.536 nan 8.150 nan 0.000 0.446 25 R N -0.261 120.246 120.500 0.012 0.000 2.115 25 R HA -0.039 4.301 4.340 0.000 0.000 0.230 25 R C 1.377 177.681 176.300 0.007 0.000 1.111 25 R CA 1.404 57.508 56.100 0.008 0.000 0.976 25 R CB -0.114 30.189 30.300 0.006 0.000 0.870 25 R HN 0.434 nan 8.270 nan 0.000 0.445 26 K N -0.924 119.480 120.400 0.006 0.000 2.444 26 K HA 0.096 4.416 4.320 0.000 0.000 0.193 26 K C 0.469 177.073 176.600 0.007 0.000 1.024 26 K CA 0.546 56.836 56.287 0.005 0.000 1.077 26 K CB 0.795 33.295 32.500 0.001 0.000 0.833 26 K HN 0.409 nan 8.250 nan 0.000 0.517 27 G N 2.087 110.892 108.800 0.009 0.000 2.160 27 G HA2 -0.296 3.664 3.960 0.000 0.000 0.251 27 G HA3 -0.296 3.664 3.960 0.000 0.000 0.251 27 G C -0.296 174.609 174.900 0.009 0.000 1.008 27 G CA 0.187 45.293 45.100 0.009 0.000 0.724 27 G HN 0.374 nan 8.290 nan 0.000 0.514 28 Q N -0.722 119.083 119.800 0.009 0.000 2.248 28 Q HA 0.607 4.947 4.340 0.000 0.000 0.263 28 Q C -0.793 175.212 176.000 0.009 0.000 1.007 28 Q CA -0.748 55.057 55.803 0.004 0.000 0.877 28 Q CB 1.543 30.279 28.738 -0.004 0.000 1.315 28 Q HN 0.114 nan 8.270 nan 0.000 0.454 29 D N 0.736 121.134 120.400 -0.003 0.000 2.613 29 D HA 0.192 4.832 4.640 0.000 0.000 0.312 29 D C -1.777 174.494 176.300 -0.047 0.000 1.202 29 D CA -1.690 52.311 54.000 0.002 0.000 0.825 29 D CB 0.816 41.621 40.800 0.009 0.000 1.113 29 D HN 0.277 nan 8.370 nan 0.000 0.502 30 P HA -0.118 nan 4.420 nan 0.000 0.221 30 P C 0.423 177.381 177.300 -0.569 0.000 1.150 30 P CA 0.720 63.619 63.100 -0.335 0.000 0.800 30 P CB 0.116 31.573 31.700 -0.405 0.000 0.787 31 Y N 0.197 120.495 120.300 -0.004 0.000 2.708 31 Y HA 0.241 4.791 4.550 0.000 0.000 0.287 31 Y C 0.637 176.534 175.900 -0.005 0.000 1.145 31 Y CA -0.604 57.493 58.100 -0.006 0.000 1.249 31 Y CB -0.817 37.639 38.460 -0.008 0.000 1.152 31 Y HN -0.083 nan 8.280 nan 0.000 0.532 32 N N 0.992 119.714 118.700 0.037 0.000 2.699 32 N HA -0.261 4.479 4.740 0.000 0.000 0.256 32 N C 0.754 176.292 175.510 0.046 0.000 0.993 32 N CA 0.889 53.957 53.050 0.029 0.000 0.759 32 N CB -1.041 37.454 38.487 0.013 0.000 0.906 32 N HN 0.553 nan 8.380 nan 0.000 0.541 33 I N -0.458 120.145 120.570 0.055 0.000 2.716 33 I HA -0.038 4.132 4.170 0.000 0.000 0.259 33 I C 1.112 177.246 176.117 0.029 0.000 1.172 33 I CA 0.876 62.204 61.300 0.046 0.000 1.478 33 I CB 0.166 38.196 38.000 0.051 0.000 1.104 33 I HN 0.152 nan 8.210 nan 0.000 0.439 34 L N 0.333 121.571 121.223 0.025 0.000 2.334 34 L HA 0.597 4.937 4.340 0.000 0.000 0.272 34 L C 0.115 176.994 176.870 0.015 0.000 1.020 34 L CA -0.891 53.960 54.840 0.018 0.000 0.812 34 L CB 1.361 43.429 42.059 0.016 0.000 1.264 34 L HN -0.089 nan 8.230 nan 0.000 0.439 35 A N 2.621 125.449 122.820 0.013 0.000 2.320 35 A HA 0.583 4.903 4.320 0.000 0.000 0.287 35 A C -2.041 175.551 177.584 0.013 0.000 1.181 35 A CA -1.109 50.935 52.037 0.012 0.000 0.831 35 A CB -0.492 18.514 19.000 0.010 0.000 1.102 35 A HN 0.516 nan 8.150 nan 0.000 0.513 36 P HA 0.243 nan 4.420 nan 0.000 0.271 36 P C -0.686 176.626 177.300 0.021 0.000 1.218 36 P CA -0.263 62.849 63.100 0.021 0.000 0.780 36 P CB 0.699 32.416 31.700 0.030 0.000 0.901 37 K N 1.366 121.776 120.400 0.017 0.000 2.205 37 K HA 0.515 4.835 4.320 0.000 0.000 0.279 37 K C -0.034 176.574 176.600 0.013 0.000 1.027 37 K CA -0.321 55.973 56.287 0.012 0.000 0.932 37 K CB 0.621 33.126 32.500 0.007 0.000 1.032 37 K HN 0.580 nan 8.250 nan 0.000 0.466 38 A N 2.636 125.462 122.820 0.008 0.000 2.371 38 A HA 0.298 4.618 4.320 0.000 0.000 0.257 38 A C 0.422 177.994 177.584 -0.019 0.000 1.089 38 A CA -0.127 51.908 52.037 -0.004 0.000 0.794 38 A CB -0.021 18.974 19.000 -0.007 0.000 1.029 38 A HN 0.895 nan 8.150 nan 0.000 0.488 39 T N -1.157 113.374 114.554 -0.038 0.000 2.924 39 T HA 0.334 4.684 4.350 0.000 0.000 0.301 39 T C 1.418 176.089 174.700 -0.049 0.000 1.120 39 T CA 0.321 62.398 62.100 -0.039 0.000 0.940 39 T CB 0.119 68.960 68.868 -0.045 0.000 1.591 39 T HN 1.201 nan 8.240 nan 0.000 0.578 40 S N -1.131 114.541 115.700 -0.047 0.000 2.522 40 S HA 0.250 4.720 4.470 0.000 0.000 0.227 40 S C 1.934 176.501 174.600 -0.055 0.000 0.986 40 S CA 0.459 58.632 58.200 -0.044 0.000 0.929 40 S CB -1.239 61.937 63.200 -0.039 0.000 0.769 40 S HN 2.085 nan 8.310 nan 0.000 0.529 41 G N 1.752 110.502 108.800 -0.082 0.000 2.179 41 G HA2 -0.293 3.667 3.960 0.000 0.000 0.257 41 G HA3 -0.293 3.667 3.960 0.000 0.000 0.257 41 G C 0.238 175.130 174.900 -0.015 0.000 1.010 41 G CA 0.642 45.686 45.100 -0.094 0.000 0.736 41 G HN 1.137 nan 8.290 nan 0.000 0.513 42 T N -3.101 111.395 114.554 -0.096 0.000 2.770 42 T HA 0.533 4.883 4.350 0.000 0.000 0.281 42 T C 1.453 175.818 174.700 -0.558 0.000 0.981 42 T CA 0.420 62.389 62.100 -0.217 0.000 0.955 42 T CB 1.546 70.325 68.868 -0.148 0.000 1.060 42 T HN 0.243 nan 8.240 nan 0.000 0.531 43 K N 0.082 120.009 120.400 -0.788 0.000 2.103 43 K HA -0.170 4.150 4.320 0.000 0.000 0.207 43 K C 1.862 178.282 176.600 -0.299 0.000 1.048 43 K CA 1.733 57.590 56.287 -0.717 0.000 0.930 43 K CB -0.131 32.137 32.500 -0.386 0.000 0.716 43 K HN 0.679 nan 8.250 nan 0.000 0.444 44 E N 0.116 120.192 120.200 -0.206 0.000 2.230 44 E HA -0.064 4.286 4.350 0.000 0.000 0.192 44 E C 0.027 176.572 176.600 -0.092 0.000 0.987 44 E CA 0.815 57.147 56.400 -0.114 0.000 0.841 44 E CB 0.280 29.930 29.700 -0.084 0.000 0.783 44 E HN 0.193 nan 8.360 nan 0.000 0.481 45 D N 0.520 120.854 120.400 -0.110 0.000 2.749 45 D HA 0.117 4.757 4.640 0.000 0.000 0.338 45 D C -2.624 173.626 176.300 -0.082 0.000 1.236 45 D CA -2.583 51.371 54.000 -0.076 0.000 0.845 45 D CB 0.468 41.231 40.800 -0.063 0.000 1.080 45 D HN -0.097 nan 8.370 nan 0.000 0.497 46 P HA 0.094 nan 4.420 nan 0.000 0.274 46 P C -0.224 177.047 177.300 -0.049 0.000 1.237 46 P CA -0.442 62.631 63.100 -0.045 0.000 0.793 46 P CB 0.893 32.606 31.700 0.021 0.000 0.977 47 N N 1.641 120.270 118.700 -0.119 0.000 2.475 47 N HA 0.103 4.843 4.740 0.000 0.000 0.267 47 N C -0.351 175.199 175.510 0.066 0.000 1.169 47 N CA -0.148 52.861 53.050 -0.068 0.000 0.947 47 N CB 0.154 38.522 38.487 -0.197 0.000 1.061 47 N HN 0.291 nan 8.380 nan 0.000 0.466 48 L N 3.367 124.630 121.223 0.065 0.000 2.278 48 L HA 0.246 4.586 4.340 0.000 0.000 0.287 48 L C 0.017 176.946 176.870 0.099 0.000 1.072 48 L CA -0.422 54.466 54.840 0.081 0.000 0.819 48 L CB 0.832 42.922 42.059 0.051 0.000 1.176 48 L HN 0.186 nan 8.230 nan 0.000 0.435 49 V N 6.848 126.834 119.914 0.120 0.000 2.311 49 V HA 0.342 4.462 4.120 0.000 0.000 0.275 49 V C -2.020 174.113 176.094 0.065 0.000 1.022 49 V CA -1.688 60.669 62.300 0.096 0.000 0.830 49 V CB 1.308 33.194 31.823 0.105 0.000 1.012 49 V HN 0.612 nan 8.190 nan 0.000 0.452 50 P HA 0.299 nan 4.420 nan 0.000 0.271 50 P C -0.369 176.945 177.300 0.024 0.000 1.218 50 P CA 0.203 63.323 63.100 0.033 0.000 0.780 50 P CB 0.847 32.555 31.700 0.013 0.000 0.901 51 S N 1.060 116.778 115.700 0.029 0.000 2.543 51 S HA 0.410 4.880 4.470 0.000 0.000 0.274 51 S C 0.166 174.753 174.600 -0.020 0.000 1.149 51 S CA -0.717 57.489 58.200 0.010 0.000 0.866 51 S CB 0.439 63.661 63.200 0.038 0.000 1.111 51 S HN 0.393 nan 8.310 nan 0.000 0.457 52 I N 1.519 122.037 120.570 -0.087 0.000 3.861 52 I HA 0.372 4.542 4.170 0.000 0.000 0.329 52 I C 0.506 176.386 176.117 -0.395 0.000 1.321 52 I CA -0.143 61.028 61.300 -0.215 0.000 1.126 52 I CB -0.461 37.447 38.000 -0.153 0.000 1.018 52 I HN 0.593 nan 8.210 nan 0.000 0.407 53 T N -3.579 110.847 114.554 -0.213 0.000 2.590 53 T HA 0.365 4.715 4.350 0.000 0.000 0.282 53 T C 0.346 175.074 174.700 0.046 0.000 0.989 53 T CA -0.695 61.324 62.100 -0.136 0.000 1.091 53 T CB 0.932 69.773 68.868 -0.045 0.000 1.460 53 T HN -0.026 nan 8.240 nan 0.000 0.499 54 N N 1.180 119.931 118.700 0.086 0.000 2.322 54 N HA 0.203 4.943 4.740 0.000 0.000 0.194 54 N C -0.208 175.361 175.510 0.098 0.000 1.126 54 N CA 0.069 53.193 53.050 0.124 0.000 0.845 54 N CB 0.005 38.574 38.487 0.136 0.000 0.976 54 N HN 0.698 nan 8.380 nan 0.000 0.475 55 K N -0.878 119.560 120.400 0.063 0.000 2.568 55 K HA 0.526 4.846 4.320 0.000 0.000 0.273 55 K C -1.231 175.490 176.600 0.201 0.000 0.951 55 K CA -0.946 55.362 56.287 0.034 0.000 0.854 55 K CB 2.524 34.906 32.500 -0.197 0.000 1.424 55 K HN -0.180 nan 8.250 nan 0.000 0.427 56 R N 2.337 122.965 120.500 0.214 0.000 2.604 56 R HA 0.401 4.741 4.340 0.000 0.000 0.270 56 R C -1.242 174.967 176.300 -0.152 0.000 1.052 56 R CA -0.696 55.458 56.100 0.090 0.000 0.902 56 R CB 1.583 31.882 30.300 -0.002 0.000 1.233 56 R HN 0.766 nan 8.270 nan 0.000 0.455 57 I N 3.909 124.158 120.570 -0.535 0.000 2.556 57 I HA 0.136 4.306 4.170 0.000 0.000 0.284 57 I C -0.132 175.700 176.117 -0.475 0.000 1.114 57 I CA -0.269 60.583 61.300 -0.747 0.000 1.418 57 I CB 1.356 38.804 38.000 -0.919 0.000 1.394 57 I HN 0.247 nan 8.210 nan 0.000 0.552 58 V N 5.388 124.908 119.914 -0.657 0.000 2.581 58 V HA 0.628 4.748 4.120 0.000 0.000 0.303 58 V C 0.454 176.112 176.094 -0.727 0.000 1.041 58 V CA -0.509 61.326 62.300 -0.776 0.000 0.907 58 V CB 1.799 32.840 31.823 -1.303 0.000 0.994 58 V HN 0.889 nan 8.190 nan 0.000 0.442 59 G N 1.926 110.388 108.800 -0.563 0.000 2.487 59 G HA2 0.486 4.446 3.960 0.000 0.000 0.314 59 G HA3 0.486 4.446 3.960 0.000 0.000 0.314 59 G C -0.924 173.582 174.900 -0.657 0.000 1.267 59 G CA -0.333 44.224 45.100 -0.905 0.000 0.937 59 G HN 0.822 nan 8.290 nan 0.000 0.481 60 C N 4.770 123.758 119.300 -0.520 0.000 2.281 60 C HA 0.603 5.063 4.460 0.000 0.000 0.323 60 C C 0.362 175.232 174.990 -0.199 0.000 1.270 60 C CA -0.888 58.011 59.018 -0.197 0.000 1.559 60 C CB -0.981 26.808 27.740 0.083 0.000 2.239 60 C HN 0.599 nan 8.230 nan 0.000 0.488 61 I N 7.939 128.425 120.570 -0.140 0.000 2.268 61 I HA 0.144 4.314 4.170 0.000 0.000 0.290 61 I C 1.450 177.543 176.117 -0.041 0.000 1.125 61 I CA -0.355 60.878 61.300 -0.112 0.000 1.236 61 I CB 0.193 38.136 38.000 -0.095 0.000 1.469 61 I HN 0.798 nan 8.210 nan 0.000 0.512 62 C N 3.094 122.377 119.300 -0.028 0.000 2.363 62 C HA -0.195 4.265 4.460 0.000 0.000 0.274 62 C C 1.221 176.210 174.990 -0.002 0.000 1.183 62 C CA 0.989 60.008 59.018 0.001 0.000 1.771 62 C CB -1.109 26.630 27.740 -0.003 0.000 2.059 62 C HN 0.625 nan 8.230 nan 0.000 0.455 63 E N -0.347 119.846 120.200 -0.012 0.000 2.238 63 E HA 0.291 4.641 4.350 0.000 0.000 0.267 63 E C -0.604 175.988 176.600 -0.013 0.000 0.887 63 E CA -0.444 55.951 56.400 -0.009 0.000 0.769 63 E CB 1.258 30.954 29.700 -0.008 0.000 1.187 63 E HN 0.364 nan 8.360 nan 0.000 0.416 64 E N 2.090 122.284 120.200 -0.010 0.000 2.502 64 E HA -0.156 4.194 4.350 0.000 0.000 0.261 64 E C -0.541 176.053 176.600 -0.010 0.000 0.974 64 E CA 0.599 56.993 56.400 -0.010 0.000 0.936 64 E CB 0.214 29.910 29.700 -0.007 0.000 0.926 64 E HN 0.494 nan 8.360 nan 0.000 0.459 65 D N 1.368 121.761 120.400 -0.012 0.000 2.876 65 D HA -0.179 4.461 4.640 0.000 0.000 0.196 65 D C -0.613 175.681 176.300 -0.011 0.000 1.014 65 D CA 0.657 54.651 54.000 -0.009 0.000 1.012 65 D CB -1.171 39.625 40.800 -0.006 0.000 1.080 65 D HN 0.465 nan 8.370 nan 0.000 0.438 66 N N 0.307 118.997 118.700 -0.017 0.000 2.454 66 N HA 0.149 4.889 4.740 0.000 0.000 0.254 66 N C 1.356 176.854 175.510 -0.020 0.000 1.228 66 N CA 0.870 53.908 53.050 -0.019 0.000 0.900 66 N CB 0.943 39.412 38.487 -0.030 0.000 1.089 66 N HN 0.197 nan 8.380 nan 0.000 0.449 67 S N -0.679 115.015 115.700 -0.011 0.000 2.486 67 S HA 0.039 4.509 4.470 0.000 0.000 0.220 67 S C 0.587 175.187 174.600 -0.001 0.000 1.011 67 S CA 0.118 58.317 58.200 -0.002 0.000 0.921 67 S CB -0.022 63.182 63.200 0.007 0.000 0.785 67 S HN 0.438 nan 8.310 nan 0.000 0.517 68 T N 3.192 117.739 114.554 -0.012 0.000 2.749 68 T HA 0.537 4.887 4.350 0.000 0.000 0.295 68 T C -0.432 174.217 174.700 -0.084 0.000 0.936 68 T CA -0.387 61.704 62.100 -0.015 0.000 1.060 68 T CB 1.350 70.214 68.868 -0.006 0.000 0.904 68 T HN 0.084 nan 8.240 nan 0.000 0.500 69 V N 5.154 124.985 119.914 -0.139 0.000 2.427 69 V HA 0.378 4.498 4.120 0.000 0.000 0.286 69 V C 0.064 175.818 176.094 -0.566 0.000 1.034 69 V CA -1.019 61.018 62.300 -0.439 0.000 0.893 69 V CB 1.394 32.798 31.823 -0.698 0.000 0.982 69 V HN 0.709 nan 8.190 nan 0.000 0.452 70 I N 3.909 124.178 120.570 -0.501 0.000 2.304 70 I HA 0.327 4.497 4.170 0.000 0.000 0.291 70 I C -0.484 175.438 176.117 -0.324 0.000 1.018 70 I CA -0.575 60.580 61.300 -0.242 0.000 1.260 70 I CB 0.766 38.749 38.000 -0.027 0.000 1.390 70 I HN 0.667 nan 8.210 nan 0.000 0.475 71 W N 8.359 129.679 121.300 0.034 0.000 2.520 71 W HA 0.638 5.298 4.660 0.000 0.000 0.323 71 W C -0.327 176.216 176.519 0.040 0.000 1.062 71 W CA -0.618 56.665 57.345 -0.105 0.000 1.215 71 W CB 1.309 30.676 29.460 -0.154 0.000 1.340 71 W HN 0.368 nan 8.180 nan 0.000 0.516 72 F N -0.495 119.478 119.950 0.038 0.000 2.725 72 F HA 0.524 5.051 4.527 0.000 0.000 0.309 72 F C -1.420 174.337 175.800 -0.072 0.000 1.132 72 F CA -2.478 55.528 58.000 0.010 0.000 0.957 72 F CB 0.577 39.604 39.000 0.044 0.000 1.286 72 F HN 0.273 nan 8.300 nan 0.000 0.440 73 W N 3.341 124.743 121.300 0.171 0.000 2.287 73 W HA 0.575 5.235 4.660 0.000 0.000 0.313 73 W C -0.627 175.913 176.519 0.035 0.000 1.267 73 W CA -0.485 56.847 57.345 -0.022 0.000 1.201 73 W CB 1.459 30.882 29.460 -0.061 0.000 1.196 73 W HN 0.546 nan 8.180 nan 0.000 0.536 74 L N 5.814 127.124 121.223 0.144 0.000 2.265 74 L HA 0.357 4.697 4.340 0.000 0.000 0.289 74 L C -0.225 176.654 176.870 0.016 0.000 1.033 74 L CA -0.447 54.492 54.840 0.165 0.000 0.814 74 L CB -0.036 42.083 42.059 0.100 0.000 1.203 74 L HN 0.370 nan 8.230 nan 0.000 0.423 75 H N 3.251 122.452 119.070 0.219 0.000 2.483 75 H HA 0.251 4.807 4.556 0.000 0.000 0.338 75 H C -0.520 174.885 175.328 0.128 0.000 1.152 75 H CA -0.825 55.315 56.048 0.152 0.000 1.264 75 H CB 1.539 31.367 29.762 0.109 0.000 1.510 75 H HN 0.535 nan 8.280 nan 0.000 0.530 76 K N 0.974 121.507 120.400 0.221 0.000 2.448 76 K HA 0.255 4.575 4.320 0.000 0.000 0.278 76 K C 0.333 177.019 176.600 0.142 0.000 1.009 76 K CA 0.724 57.105 56.287 0.157 0.000 0.995 76 K CB 0.165 32.744 32.500 0.132 0.000 0.917 76 K HN 0.934 nan 8.250 nan 0.000 0.481 77 G N 2.583 111.452 108.800 0.115 0.000 2.236 77 G HA2 -0.163 3.797 3.960 0.000 0.000 0.231 77 G HA3 -0.163 3.797 3.960 0.000 0.000 0.231 77 G C -1.190 173.768 174.900 0.097 0.000 1.334 77 G CA -0.625 44.531 45.100 0.093 0.000 1.137 77 G HN 0.698 nan 8.290 nan 0.000 0.482 78 E N 0.681 120.934 120.200 0.088 0.000 2.415 78 E HA 0.484 4.834 4.350 0.000 0.000 0.262 78 E C 0.987 177.661 176.600 0.123 0.000 1.038 78 E CA 0.109 56.563 56.400 0.091 0.000 0.921 78 E CB 0.747 30.491 29.700 0.074 0.000 0.950 78 E HN 1.116 nan 8.360 nan 0.000 0.438 79 A N 3.939 126.840 122.820 0.135 0.000 2.561 79 A HA -0.014 4.306 4.320 0.000 0.000 0.234 79 A C -0.184 177.508 177.584 0.181 0.000 1.055 79 A CA 0.439 52.586 52.037 0.183 0.000 0.756 79 A CB 0.294 19.418 19.000 0.207 0.000 0.986 79 A HN 0.681 nan 8.150 nan 0.000 0.505 80 Q N 0.468 120.388 119.800 0.201 0.000 2.297 80 Q HA 0.585 4.925 4.340 0.000 0.000 0.269 80 Q C -0.658 175.376 176.000 0.057 0.000 1.051 80 Q CA -0.729 55.148 55.803 0.125 0.000 0.869 80 Q CB 1.933 30.775 28.738 0.172 0.000 1.346 80 Q HN 0.780 nan 8.270 nan 0.000 0.457 81 R N -0.106 120.318 120.500 -0.128 0.000 2.711 81 R HA 0.414 4.754 4.340 0.000 0.000 0.284 81 R C -0.748 175.345 176.300 -0.345 0.000 0.968 81 R CA -0.762 55.197 56.100 -0.235 0.000 0.924 81 R CB 1.541 31.622 30.300 -0.365 0.000 1.162 81 R HN 0.635 nan 8.270 nan 0.000 0.465 82 C N 3.899 123.086 119.300 -0.188 0.000 2.633 82 C HA 0.117 4.577 4.460 0.000 0.000 0.415 82 C C -1.045 173.777 174.990 -0.281 0.000 1.393 82 C CA -1.388 57.462 59.018 -0.281 0.000 1.700 82 C CB -0.063 27.758 27.740 0.135 0.000 2.541 82 C HN 0.665 nan 8.230 nan 0.000 0.603 83 P HA -0.097 nan 4.420 nan 0.000 0.221 83 P C 1.487 178.729 177.300 -0.095 0.000 1.145 83 P CA 1.532 64.515 63.100 -0.194 0.000 0.795 83 P CB 0.171 31.776 31.700 -0.157 0.000 0.775 84 S N -1.296 114.364 115.700 -0.066 0.000 2.444 84 S HA -0.046 4.424 4.470 0.000 0.000 0.223 84 S C 1.834 176.419 174.600 -0.026 0.000 1.054 84 S CA 0.931 59.113 58.200 -0.031 0.000 0.947 84 S CB -0.871 62.322 63.200 -0.012 0.000 0.850 84 S HN 0.332 nan 8.310 nan 0.000 0.527 85 C N 0.175 119.465 119.300 -0.016 0.000 3.070 85 C HA 0.730 5.190 4.460 0.000 0.000 0.280 85 C C 1.945 176.920 174.990 -0.024 0.000 1.264 85 C CA 0.139 59.151 59.018 -0.009 0.000 1.690 85 C CB -0.569 27.178 27.740 0.011 0.000 2.049 85 C HN 0.918 nan 8.230 nan 0.000 0.636 86 G N 1.707 110.472 108.800 -0.058 0.000 2.184 86 G HA2 -0.255 3.705 3.960 0.000 0.000 0.264 86 G HA3 -0.255 3.705 3.960 0.000 0.000 0.264 86 G C 0.290 175.096 174.900 -0.156 0.000 0.975 86 G CA 1.124 46.152 45.100 -0.119 0.000 0.642 86 G HN 1.362 nan 8.290 nan 0.000 0.536 87 T N -0.502 114.027 114.554 -0.043 0.000 2.940 87 T HA 0.432 4.782 4.350 0.000 0.000 0.309 87 T C 0.463 175.091 174.700 -0.120 0.000 1.056 87 T CA 0.326 62.403 62.100 -0.038 0.000 1.137 87 T CB 0.600 69.432 68.868 -0.059 0.000 0.976 87 T HN 0.412 nan 8.240 nan 0.000 0.547 88 H N 1.725 120.695 119.070 -0.165 0.000 2.525 88 H HA 0.519 5.075 4.556 0.000 0.000 0.339 88 H C -0.893 174.262 175.328 -0.287 0.000 1.109 88 H CA -0.094 55.891 56.048 -0.105 0.000 1.352 88 H CB 0.494 30.223 29.762 -0.056 0.000 1.461 88 H HN 0.674 nan 8.280 nan 0.000 0.533 89 Y N 0.435 120.859 120.300 0.208 0.000 2.492 89 Y HA 0.357 4.907 4.550 0.000 0.000 0.346 89 Y C -0.142 175.853 175.900 0.159 0.000 0.997 89 Y CA -0.972 57.232 58.100 0.173 0.000 1.025 89 Y CB 2.011 40.593 38.460 0.203 0.000 1.263 89 Y HN 0.453 nan 8.280 nan 0.000 0.454 90 K N 2.683 123.241 120.400 0.264 0.000 2.443 90 K HA 0.528 4.848 4.320 0.000 0.000 0.252 90 K C -1.807 174.890 176.600 0.162 0.000 0.933 90 K CA -0.886 55.515 56.287 0.190 0.000 0.792 90 K CB 1.612 34.190 32.500 0.130 0.000 1.185 90 K HN 0.640 nan 8.250 nan 0.000 0.425 91 L N 4.893 126.207 121.223 0.150 0.000 2.380 91 L HA 0.245 4.585 4.340 0.000 0.000 0.273 91 L C -0.685 176.248 176.870 0.104 0.000 1.138 91 L CA 0.063 54.977 54.840 0.123 0.000 0.832 91 L CB 1.328 43.462 42.059 0.125 0.000 1.124 91 L HN 0.423 nan 8.230 nan 0.000 0.454 92 V N 4.706 124.675 119.914 0.092 0.000 2.276 92 V HA 0.569 4.689 4.120 0.000 0.000 0.268 92 V C -2.394 173.759 176.094 0.097 0.000 1.032 92 V CA -1.541 60.807 62.300 0.081 0.000 0.810 92 V CB 0.374 32.236 31.823 0.064 0.000 1.060 92 V HN 0.684 nan 8.190 nan 0.000 0.446 93 P HA 0.251 nan 4.420 nan 0.000 0.271 93 P C -0.152 177.323 177.300 0.291 0.000 1.233 93 P CA 0.552 63.799 63.100 0.245 0.000 0.789 93 P CB 0.305 32.230 31.700 0.374 0.000 0.951 94 H N -1.704 117.377 119.070 0.018 0.000 3.456 94 H HA -0.202 4.354 4.556 0.000 0.000 0.280 94 H C 1.096 176.432 175.328 0.012 0.000 0.808 94 H CA 1.206 57.262 56.048 0.013 0.000 0.966 94 H CB -1.395 28.374 29.762 0.012 0.000 0.996 94 H HN 0.543 nan 8.280 nan 0.000 0.670 95 Q N -1.862 118.034 119.800 0.159 0.000 3.105 95 Q HA -0.227 4.113 4.340 0.000 0.000 0.257 95 Q C 1.736 177.782 176.000 0.075 0.000 2.353 95 Q CA 2.831 58.699 55.803 0.109 0.000 0.783 95 Q CB -1.385 27.416 28.738 0.105 0.000 1.713 95 Q HN 1.103 nan 8.270 nan 0.000 0.501 96 L N -2.359 118.904 121.223 0.066 0.000 3.604 96 L HA -0.315 4.025 4.340 0.000 0.000 0.053 96 L C -0.120 176.780 176.870 0.051 0.000 4.343 96 L CA 2.463 57.298 54.840 -0.008 0.000 0.628 96 L CB -1.541 40.454 42.059 -0.108 0.000 3.503 96 L HN 1.082 nan 8.230 nan 0.000 0.843 97 A N 0.699 123.560 122.820 0.068 0.000 2.347 97 A HA 0.437 4.757 4.320 0.000 0.000 0.287 97 A C 0.078 177.780 177.584 0.197 0.000 1.199 97 A CA 0.037 52.134 52.037 0.099 0.000 0.851 97 A CB -0.347 18.700 19.000 0.078 0.000 1.118 97 A HN 0.537 nan 8.150 nan 0.000 0.525 98 H N 0.000 119.084 119.070 0.024 0.000 2.539 98 H HA 0.000 4.556 4.556 0.000 0.000 0.296 98 H CA 0.000 56.062 56.048 0.023 0.000 1.023 98 H CB 0.000 29.774 29.762 0.021 0.000 1.292 98 H HN 0.000 nan 8.280 nan 0.000 0.496