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 3abk_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 -1.317 114.383 115.700 -0.001 0.000 3.516 2 S HA 0.881 5.351 4.470 0.000 0.000 0.288 2 S C 0.536 175.135 174.600 -0.001 0.000 1.051 2 S CA 0.293 58.493 58.200 -0.001 0.000 1.109 2 S CB 0.903 64.103 63.200 -0.001 0.000 1.338 2 S HN 2.396 nan 8.310 nan 0.000 0.743 3 G N -1.476 107.323 108.800 -0.001 0.000 2.392 3 G HA2 0.464 4.424 3.960 0.000 0.000 0.677 3 G HA3 0.464 4.424 3.960 0.000 0.000 0.677 3 G C -0.192 174.708 174.900 -0.001 0.000 1.334 3 G CA -0.151 44.948 45.100 -0.001 0.000 0.961 3 G HN 1.493 nan 8.290 nan 0.000 0.616 4 G N -2.129 106.670 108.800 -0.001 0.000 3.175 4 G HA2 0.853 4.813 3.960 0.000 0.000 0.153 4 G HA3 0.853 4.813 3.960 0.000 0.000 0.153 4 G C 1.194 176.093 174.900 -0.001 0.000 1.216 4 G CA 0.993 46.093 45.100 -0.001 0.000 0.943 4 G HN 2.595 nan 8.290 nan 0.000 0.611 5 G N -2.409 106.390 108.800 -0.002 0.000 2.184 5 G HA2 -0.082 3.878 3.960 0.000 0.000 0.206 5 G HA3 -0.082 3.878 3.960 0.000 0.000 0.206 5 G C -0.061 174.838 174.900 -0.002 0.000 0.995 5 G CA 0.262 45.361 45.100 -0.002 0.000 0.651 5 G HN 1.258 nan 8.290 nan 0.000 0.511 6 V N 3.136 123.048 119.914 -0.002 0.000 2.370 6 V HA 0.557 4.677 4.120 0.000 0.000 0.283 6 V C -1.015 175.077 176.094 -0.003 0.000 1.023 6 V CA -1.380 60.919 62.300 -0.003 0.000 0.857 6 V CB 1.386 33.207 31.823 -0.003 0.000 0.985 6 V HN 0.273 nan 8.190 nan 0.000 0.443 7 P HA 0.307 nan 4.420 nan 0.000 0.272 7 P C -0.152 177.146 177.300 -0.004 0.000 1.240 7 P CA -0.144 62.953 63.100 -0.003 0.000 0.791 7 P CB 0.392 32.089 31.700 -0.004 0.000 0.978 8 T N -3.102 111.450 114.554 -0.004 0.000 2.948 8 T HA 0.255 4.605 4.350 0.000 0.000 0.285 8 T C 0.757 175.454 174.700 -0.005 0.000 1.019 8 T CA -0.651 61.447 62.100 -0.004 0.000 1.013 8 T CB 0.949 69.816 68.868 -0.003 0.000 1.117 8 T HN 0.176 nan 8.240 nan 0.000 0.533 9 D N 0.173 120.570 120.400 -0.005 0.000 2.123 9 D HA -0.111 4.529 4.640 0.000 0.000 0.196 9 D C 1.839 178.135 176.300 -0.006 0.000 0.992 9 D CA 1.342 55.339 54.000 -0.006 0.000 0.833 9 D CB -0.226 40.569 40.800 -0.007 0.000 0.954 9 D HN 0.790 nan 8.370 nan 0.000 0.455 10 E N 1.417 121.614 120.200 -0.004 0.000 2.097 10 E HA -0.222 4.128 4.350 0.000 0.000 0.196 10 E C 1.711 178.308 176.600 -0.004 0.000 1.000 10 E CA 1.500 57.898 56.400 -0.004 0.000 0.804 10 E CB -0.131 29.567 29.700 -0.003 0.000 0.740 10 E HN 0.365 nan 8.360 nan 0.000 0.454 11 E N -0.821 119.377 120.200 -0.004 0.000 2.158 11 E HA -0.101 4.249 4.350 0.000 0.000 0.191 11 E C 1.908 178.505 176.600 -0.005 0.000 0.982 11 E CA 1.094 57.492 56.400 -0.004 0.000 0.823 11 E CB 0.065 29.763 29.700 -0.003 0.000 0.766 11 E HN 0.298 nan 8.360 nan 0.000 0.468 12 Q N -0.530 119.266 119.800 -0.006 0.000 2.254 12 Q HA 0.252 4.592 4.340 0.000 0.000 0.259 12 Q C -0.106 175.889 176.000 -0.009 0.000 0.815 12 Q CA -0.016 55.783 55.803 -0.007 0.000 0.961 12 Q CB 0.792 29.526 28.738 -0.007 0.000 1.140 12 Q HN 0.124 nan 8.270 nan 0.000 0.502 13 A N 0.786 123.600 122.820 -0.010 0.000 2.561 13 A HA 0.282 4.602 4.320 0.000 0.000 0.234 13 A C 0.205 177.780 177.584 -0.015 0.000 1.055 13 A CA 0.999 53.027 52.037 -0.014 0.000 0.756 13 A CB 0.435 19.426 19.000 -0.015 0.000 0.986 13 A HN 0.273 nan 8.150 nan 0.000 0.505 14 T N 0.336 114.878 114.554 -0.020 0.000 2.654 14 T HA 0.655 5.005 4.350 0.000 0.000 0.289 14 T C 0.912 175.593 174.700 -0.030 0.000 1.062 14 T CA 1.127 63.215 62.100 -0.020 0.000 1.041 14 T CB 0.548 69.407 68.868 -0.016 0.000 1.417 14 T HN 2.560 nan 8.240 nan 0.000 0.510 15 G N 0.986 109.768 108.800 -0.029 0.000 2.627 15 G HA2 -0.275 3.685 3.960 0.000 0.000 0.312 15 G HA3 -0.275 3.685 3.960 0.000 0.000 0.312 15 G C 0.885 175.745 174.900 -0.068 0.000 1.299 15 G CA 0.839 45.914 45.100 -0.041 0.000 0.989 15 G HN 1.154 nan 8.290 nan 0.000 0.547 16 L N 0.960 122.118 121.223 -0.109 0.000 2.291 16 L HA 0.223 4.563 4.340 0.000 0.000 0.214 16 L C 2.524 179.290 176.870 -0.173 0.000 1.120 16 L CA 2.731 57.450 54.840 -0.200 0.000 0.799 16 L CB -0.531 41.362 42.059 -0.277 0.000 0.925 16 L HN 0.781 nan 8.230 nan 0.000 0.446 17 E N -0.358 119.778 120.200 -0.107 0.000 2.051 17 E HA -0.291 4.059 4.350 0.000 0.000 0.192 17 E C 2.368 178.936 176.600 -0.053 0.000 0.991 17 E CA 1.130 57.485 56.400 -0.076 0.000 0.799 17 E CB -0.099 29.571 29.700 -0.051 0.000 0.748 17 E HN 0.494 nan 8.360 nan 0.000 0.449 18 R N 0.520 120.994 120.500 -0.043 0.000 2.075 18 R HA -0.145 4.195 4.340 0.000 0.000 0.232 18 R C 2.135 178.429 176.300 -0.010 0.000 1.126 18 R CA 1.660 57.746 56.100 -0.022 0.000 0.963 18 R CB -0.044 30.245 30.300 -0.018 0.000 0.858 18 R HN 0.214 nan 8.270 nan 0.000 0.435 19 E N -0.267 119.924 120.200 -0.015 0.000 2.085 19 E HA -0.192 4.158 4.350 0.000 0.000 0.194 19 E C 1.952 178.591 176.600 0.065 0.000 0.994 19 E CA 1.654 58.075 56.400 0.034 0.000 0.801 19 E CB 0.022 29.751 29.700 0.047 0.000 0.743 19 E HN 0.181 nan 8.360 nan 0.000 0.453 20 V N 1.217 121.136 119.914 0.009 0.000 2.427 20 V HA -0.246 3.874 4.120 0.000 0.000 0.248 20 V C 2.266 178.384 176.094 0.039 0.000 1.051 20 V CA 1.479 63.810 62.300 0.052 0.000 1.048 20 V CB -0.293 31.523 31.823 -0.012 0.000 0.666 20 V HN 0.334 nan 8.190 nan 0.000 0.456 21 M N -0.763 118.845 119.600 0.013 0.000 2.099 21 M HA -0.147 4.333 4.480 0.000 0.000 0.262 21 M C 2.068 178.378 176.300 0.016 0.000 1.067 21 M CA 1.973 57.279 55.300 0.010 0.000 1.124 21 M CB -0.090 32.510 32.600 -0.000 0.000 1.353 21 M HN 0.256 nan 8.290 nan 0.000 0.410 22 L N -0.226 121.008 121.223 0.018 0.000 2.093 22 L HA -0.113 4.227 4.340 0.000 0.000 0.208 22 L C 2.748 179.630 176.870 0.020 0.000 1.085 22 L CA 1.000 55.849 54.840 0.014 0.000 0.755 22 L CB -1.002 41.061 42.059 0.007 0.000 0.904 22 L HN 0.368 nan 8.230 nan 0.000 0.435 23 A N 0.338 123.182 122.820 0.040 0.000 1.877 23 A HA -0.201 4.119 4.320 0.000 0.000 0.216 23 A C 2.579 180.182 177.584 0.032 0.000 1.186 23 A CA 1.801 53.862 52.037 0.041 0.000 0.620 23 A CB -0.760 18.284 19.000 0.073 0.000 0.822 23 A HN 0.390 nan 8.150 nan 0.000 0.443 24 A N -0.410 122.431 122.820 0.035 0.000 1.892 24 A HA -0.253 4.067 4.320 0.000 0.000 0.218 24 A C 2.239 179.833 177.584 0.017 0.000 1.188 24 A CA 1.952 54.005 52.037 0.026 0.000 0.631 24 A CB -0.602 18.413 19.000 0.023 0.000 0.822 24 A HN 0.541 nan 8.150 nan 0.000 0.447 25 R N -0.175 120.333 120.500 0.014 0.000 2.119 25 R HA -0.160 4.180 4.340 0.000 0.000 0.246 25 R C 1.429 177.733 176.300 0.007 0.000 1.146 25 R CA 1.914 58.019 56.100 0.008 0.000 0.962 25 R CB -0.209 30.094 30.300 0.006 0.000 0.863 25 R HN 0.518 nan 8.270 nan 0.000 0.442 26 K N -0.703 119.701 120.400 0.007 0.000 2.505 26 K HA 0.080 4.400 4.320 0.000 0.000 0.192 26 K C 0.663 177.267 176.600 0.007 0.000 1.025 26 K CA 0.560 56.850 56.287 0.005 0.000 1.086 26 K CB 0.568 33.069 32.500 0.002 0.000 0.840 26 K HN 0.421 nan 8.250 nan 0.000 0.514 27 G N 2.376 111.181 108.800 0.010 0.000 2.283 27 G HA2 -0.313 3.647 3.960 0.000 0.000 0.280 27 G HA3 -0.313 3.647 3.960 0.000 0.000 0.280 27 G C -0.331 174.576 174.900 0.011 0.000 1.029 27 G CA 0.506 45.612 45.100 0.010 0.000 0.840 27 G HN 0.415 nan 8.290 nan 0.000 0.505 28 Q N -0.851 118.956 119.800 0.012 0.000 2.248 28 Q HA 0.627 4.967 4.340 0.000 0.000 0.263 28 Q C -0.548 175.461 176.000 0.015 0.000 1.007 28 Q CA -0.754 55.054 55.803 0.009 0.000 0.877 28 Q CB 1.621 30.360 28.738 0.003 0.000 1.315 28 Q HN 0.139 nan 8.270 nan 0.000 0.454 29 D N 0.471 120.873 120.400 0.004 0.000 2.656 29 D HA 0.224 4.864 4.640 0.000 0.000 0.303 29 D C -1.905 174.376 176.300 -0.031 0.000 1.199 29 D CA -1.718 52.289 54.000 0.012 0.000 0.797 29 D CB 0.832 41.642 40.800 0.016 0.000 1.170 29 D HN 0.261 nan 8.370 nan 0.000 0.509 30 P HA -0.053 nan 4.420 nan 0.000 0.229 30 P C 0.375 177.363 177.300 -0.519 0.000 1.160 30 P CA 0.551 63.469 63.100 -0.303 0.000 0.777 30 P CB 0.071 31.523 31.700 -0.412 0.000 0.814 31 Y N 0.088 120.390 120.300 0.003 0.000 2.683 31 Y HA 0.255 4.805 4.550 0.000 0.000 0.297 31 Y C 0.693 176.592 175.900 -0.001 0.000 1.147 31 Y CA -0.501 57.600 58.100 0.001 0.000 1.274 31 Y CB -0.666 37.794 38.460 -0.000 0.000 1.143 31 Y HN -0.101 nan 8.280 nan 0.000 0.527 32 N N 0.533 119.269 118.700 0.060 0.000 2.735 32 N HA -0.249 4.491 4.740 0.000 0.000 0.248 32 N C 0.697 176.238 175.510 0.051 0.000 1.083 32 N CA 0.874 53.947 53.050 0.039 0.000 0.703 32 N CB -1.226 37.276 38.487 0.026 0.000 1.005 32 N HN 0.514 nan 8.380 nan 0.000 0.550 33 I N -0.217 120.390 120.570 0.061 0.000 2.761 33 I HA -0.033 4.137 4.170 0.000 0.000 0.261 33 I C 1.058 177.194 176.117 0.031 0.000 1.198 33 I CA 0.912 62.241 61.300 0.049 0.000 1.482 33 I CB 0.172 38.204 38.000 0.054 0.000 1.100 33 I HN 0.114 nan 8.210 nan 0.000 0.445 34 L N -0.046 121.193 121.223 0.027 0.000 2.322 34 L HA 0.620 4.960 4.340 0.000 0.000 0.269 34 L C 0.164 177.043 176.870 0.016 0.000 1.012 34 L CA -1.000 53.852 54.840 0.019 0.000 0.815 34 L CB 1.401 43.470 42.059 0.017 0.000 1.295 34 L HN -0.136 nan 8.230 nan 0.000 0.438 35 A N 2.371 125.199 122.820 0.013 0.000 2.404 35 A HA 0.506 4.826 4.320 0.000 0.000 0.273 35 A C -2.057 175.534 177.584 0.012 0.000 1.144 35 A CA -1.023 51.021 52.037 0.011 0.000 0.806 35 A CB -0.763 18.242 19.000 0.008 0.000 1.080 35 A HN 0.470 nan 8.150 nan 0.000 0.509 36 P HA 0.211 nan 4.420 nan 0.000 0.269 36 P C -0.587 176.723 177.300 0.017 0.000 1.209 36 P CA -0.142 62.968 63.100 0.017 0.000 0.776 36 P CB 0.543 32.259 31.700 0.026 0.000 0.876 37 K N 1.142 121.550 120.400 0.013 0.000 2.174 37 K HA 0.536 4.856 4.320 0.000 0.000 0.275 37 K C 0.173 176.777 176.600 0.007 0.000 1.015 37 K CA -0.305 55.987 56.287 0.008 0.000 0.933 37 K CB 0.717 33.219 32.500 0.004 0.000 1.025 37 K HN 0.574 nan 8.250 nan 0.000 0.463 38 A N 1.957 124.778 122.820 0.002 0.000 2.386 38 A HA 0.333 4.653 4.320 0.000 0.000 0.248 38 A C 0.359 177.927 177.584 -0.026 0.000 1.082 38 A CA -0.114 51.915 52.037 -0.013 0.000 0.789 38 A CB -0.095 18.895 19.000 -0.016 0.000 1.025 38 A HN 0.843 nan 8.150 nan 0.000 0.490 39 T N -1.525 113.000 114.554 -0.047 0.000 2.888 39 T HA 0.397 4.747 4.350 0.000 0.000 0.283 39 T C 1.388 176.058 174.700 -0.050 0.000 1.013 39 T CA 0.189 62.263 62.100 -0.043 0.000 0.938 39 T CB 0.400 69.238 68.868 -0.050 0.000 1.298 39 T HN 1.166 nan 8.240 nan 0.000 0.580 40 S N -0.868 114.806 115.700 -0.044 0.000 2.474 40 S HA 0.180 4.650 4.470 0.000 0.000 0.235 40 S C 1.967 176.538 174.600 -0.048 0.000 0.997 40 S CA 0.558 58.734 58.200 -0.039 0.000 0.949 40 S CB -1.392 61.787 63.200 -0.034 0.000 0.766 40 S HN 2.137 nan 8.310 nan 0.000 0.517 41 G N 1.740 110.498 108.800 -0.071 0.000 2.179 41 G HA2 -0.283 3.677 3.960 0.000 0.000 0.257 41 G HA3 -0.283 3.677 3.960 0.000 0.000 0.257 41 G C 0.201 175.115 174.900 0.023 0.000 1.010 41 G CA 0.569 45.622 45.100 -0.079 0.000 0.736 41 G HN 1.133 nan 8.290 nan 0.000 0.513 42 T N -2.952 111.567 114.554 -0.059 0.000 2.788 42 T HA 0.531 4.881 4.350 0.000 0.000 0.280 42 T C 1.432 175.840 174.700 -0.486 0.000 0.984 42 T CA 0.360 62.362 62.100 -0.163 0.000 0.972 42 T CB 1.704 70.499 68.868 -0.121 0.000 1.039 42 T HN 0.224 nan 8.240 nan 0.000 0.530 43 K N 0.135 120.010 120.400 -0.874 0.000 2.103 43 K HA -0.192 4.128 4.320 0.000 0.000 0.207 43 K C 1.769 178.188 176.600 -0.302 0.000 1.048 43 K CA 1.796 57.616 56.287 -0.777 0.000 0.930 43 K CB -0.163 32.043 32.500 -0.490 0.000 0.716 43 K HN 0.658 nan 8.250 nan 0.000 0.444 44 E N 0.357 120.433 120.200 -0.207 0.000 2.216 44 E HA -0.087 4.263 4.350 0.000 0.000 0.192 44 E C 0.108 176.654 176.600 -0.089 0.000 0.988 44 E CA 0.907 57.240 56.400 -0.112 0.000 0.834 44 E CB 0.150 29.801 29.700 -0.082 0.000 0.772 44 E HN 0.222 nan 8.360 nan 0.000 0.479 45 D N 0.138 120.474 120.400 -0.106 0.000 2.613 45 D HA 0.137 4.777 4.640 0.000 0.000 0.312 45 D C -2.698 173.557 176.300 -0.074 0.000 1.202 45 D CA -2.632 51.325 54.000 -0.072 0.000 0.825 45 D CB 0.461 41.225 40.800 -0.060 0.000 1.113 45 D HN -0.146 nan 8.370 nan 0.000 0.502 46 P HA 0.084 nan 4.420 nan 0.000 0.272 46 P C -0.050 177.218 177.300 -0.054 0.000 1.223 46 P CA -0.290 62.789 63.100 -0.036 0.000 0.784 46 P CB 0.725 32.442 31.700 0.027 0.000 0.923 47 N N 1.493 120.111 118.700 -0.138 0.000 2.492 47 N HA 0.108 4.848 4.740 0.000 0.000 0.262 47 N C -0.476 175.057 175.510 0.039 0.000 1.202 47 N CA 0.057 53.050 53.050 -0.095 0.000 0.926 47 N CB 0.160 38.504 38.487 -0.239 0.000 1.078 47 N HN 0.271 nan 8.380 nan 0.000 0.454 48 L N 2.463 123.719 121.223 0.056 0.000 2.305 48 L HA 0.347 4.687 4.340 0.000 0.000 0.284 48 L C -0.306 176.617 176.870 0.089 0.000 1.013 48 L CA -0.700 54.186 54.840 0.077 0.000 0.819 48 L CB 1.710 43.797 42.059 0.047 0.000 1.227 48 L HN 0.204 nan 8.230 nan 0.000 0.417 49 V N 6.107 126.085 119.914 0.106 0.000 2.293 49 V HA 0.401 4.521 4.120 0.000 0.000 0.275 49 V C -2.073 174.052 176.094 0.052 0.000 1.021 49 V CA -1.590 60.762 62.300 0.086 0.000 0.815 49 V CB 1.279 33.164 31.823 0.102 0.000 1.025 49 V HN 0.598 nan 8.190 nan 0.000 0.448 50 P HA 0.251 nan 4.420 nan 0.000 0.271 50 P C -0.365 176.931 177.300 -0.007 0.000 1.218 50 P CA 0.246 63.352 63.100 0.011 0.000 0.780 50 P CB 1.277 32.975 31.700 -0.003 0.000 0.901 51 S N 1.278 116.964 115.700 -0.023 0.000 2.556 51 S HA 0.433 4.903 4.470 0.000 0.000 0.271 51 S C 0.743 175.264 174.600 -0.132 0.000 1.135 51 S CA -0.878 57.286 58.200 -0.061 0.000 0.858 51 S CB 0.725 63.898 63.200 -0.045 0.000 1.114 51 S HN 0.402 nan 8.310 nan 0.000 0.468 52 I N 1.174 121.649 120.570 -0.158 0.000 3.735 52 I HA 0.278 4.448 4.170 0.000 0.000 0.310 52 I C 0.575 176.382 176.117 -0.516 0.000 1.270 52 I CA 0.082 61.216 61.300 -0.276 0.000 1.207 52 I CB -0.974 36.942 38.000 -0.141 0.000 1.013 52 I HN 0.629 nan 8.210 nan 0.000 0.452 53 T N -3.104 111.214 114.554 -0.392 0.000 2.565 53 T HA 0.355 4.705 4.350 0.000 0.000 0.266 53 T C 0.433 175.038 174.700 -0.159 0.000 0.905 53 T CA -0.676 61.228 62.100 -0.327 0.000 1.122 53 T CB 0.844 69.656 68.868 -0.093 0.000 1.437 53 T HN -0.002 nan 8.240 nan 0.000 0.506 54 N N 1.282 119.982 118.700 0.000 0.000 2.230 54 N HA 0.216 4.956 4.740 0.000 0.000 0.202 54 N C -0.401 175.152 175.510 0.071 0.000 1.119 54 N CA 0.035 53.129 53.050 0.074 0.000 0.851 54 N CB 0.133 38.693 38.487 0.121 0.000 0.990 54 N HN 0.680 nan 8.380 nan 0.000 0.497 55 K N -0.872 119.552 120.400 0.040 0.000 2.578 55 K HA 0.474 4.794 4.320 0.000 0.000 0.269 55 K C -1.257 175.473 176.600 0.218 0.000 0.941 55 K CA -0.931 55.385 56.287 0.047 0.000 0.847 55 K CB 2.443 34.831 32.500 -0.186 0.000 1.397 55 K HN -0.201 nan 8.250 nan 0.000 0.422 56 R N 2.824 123.466 120.500 0.236 0.000 2.651 56 R HA 0.425 4.765 4.340 0.000 0.000 0.278 56 R C -0.980 175.249 176.300 -0.118 0.000 1.010 56 R CA -0.786 55.390 56.100 0.126 0.000 0.896 56 R CB 1.526 31.831 30.300 0.007 0.000 1.211 56 R HN 0.772 nan 8.270 nan 0.000 0.456 57 I N 3.787 124.043 120.570 -0.524 0.000 2.618 57 I HA 0.077 4.247 4.170 0.000 0.000 0.284 57 I C -0.035 175.799 176.117 -0.472 0.000 1.146 57 I CA -0.104 60.766 61.300 -0.716 0.000 1.425 57 I CB 1.128 38.605 38.000 -0.873 0.000 1.383 57 I HN 0.224 nan 8.210 nan 0.000 0.562 58 V N 5.438 124.932 119.914 -0.701 0.000 2.547 58 V HA 0.589 4.709 4.120 0.000 0.000 0.299 58 V C 0.532 176.180 176.094 -0.744 0.000 1.040 58 V CA -0.512 61.299 62.300 -0.815 0.000 0.913 58 V CB 1.799 32.742 31.823 -1.467 0.000 0.992 58 V HN 0.898 nan 8.190 nan 0.000 0.449 59 G N 1.853 110.281 108.800 -0.619 0.000 2.417 59 G HA2 0.493 4.453 3.960 0.000 0.000 0.320 59 G HA3 0.493 4.453 3.960 0.000 0.000 0.320 59 G C -0.831 173.639 174.900 -0.715 0.000 1.204 59 G CA -0.333 44.101 45.100 -1.111 0.000 0.923 59 G HN 0.848 nan 8.290 nan 0.000 0.466 60 C N 4.370 123.354 119.300 -0.526 0.000 2.322 60 C HA 0.641 5.101 4.460 0.000 0.000 0.324 60 C C 0.281 175.141 174.990 -0.216 0.000 1.284 60 C CA -0.976 57.917 59.018 -0.208 0.000 1.606 60 C CB -0.732 27.050 27.740 0.071 0.000 2.251 60 C HN 0.591 nan 8.230 nan 0.000 0.502 61 I N 7.682 128.163 120.570 -0.148 0.000 2.269 61 I HA 0.161 4.331 4.170 0.000 0.000 0.293 61 I C 1.282 177.376 176.117 -0.039 0.000 1.106 61 I CA -0.278 60.958 61.300 -0.108 0.000 1.248 61 I CB 0.393 38.336 38.000 -0.094 0.000 1.444 61 I HN 0.782 nan 8.210 nan 0.000 0.497 62 C N 3.630 122.914 119.300 -0.028 0.000 2.413 62 C HA -0.098 4.362 4.460 0.000 0.000 0.277 62 C C 1.116 176.105 174.990 -0.002 0.000 1.265 62 C CA 0.650 59.669 59.018 0.001 0.000 1.752 62 C CB -1.319 26.421 27.740 -0.000 0.000 1.998 62 C HN 0.682 nan 8.230 nan 0.000 0.489 63 E N -0.774 119.419 120.200 -0.011 0.000 2.367 63 E HA 0.308 4.658 4.350 0.000 0.000 0.273 63 E C -0.714 175.879 176.600 -0.013 0.000 0.903 63 E CA -0.489 55.906 56.400 -0.009 0.000 0.764 63 E CB 1.215 30.910 29.700 -0.008 0.000 1.252 63 E HN 0.277 nan 8.360 nan 0.000 0.446 64 E N 1.716 121.910 120.200 -0.010 0.000 2.452 64 E HA -0.118 4.232 4.350 0.000 0.000 0.261 64 E C -0.555 176.039 176.600 -0.010 0.000 0.987 64 E CA 0.466 56.860 56.400 -0.010 0.000 0.926 64 E CB 0.223 29.919 29.700 -0.007 0.000 0.934 64 E HN 0.494 nan 8.360 nan 0.000 0.452 65 D N 1.361 121.754 120.400 -0.011 0.000 2.911 65 D HA -0.192 4.448 4.640 0.000 0.000 0.199 65 D C -0.587 175.707 176.300 -0.011 0.000 1.041 65 D CA 0.758 54.753 54.000 -0.009 0.000 1.013 65 D CB -1.211 39.586 40.800 -0.005 0.000 1.093 65 D HN 0.484 nan 8.370 nan 0.000 0.431 66 N N 0.340 119.030 118.700 -0.016 0.000 2.412 66 N HA 0.093 4.833 4.740 0.000 0.000 0.254 66 N C 1.377 176.876 175.510 -0.018 0.000 1.232 66 N CA 0.964 54.003 53.050 -0.018 0.000 0.880 66 N CB 0.868 39.338 38.487 -0.028 0.000 1.076 66 N HN 0.250 nan 8.380 nan 0.000 0.458 67 S N -0.262 115.432 115.700 -0.008 0.000 2.446 67 S HA -0.002 4.468 4.470 0.000 0.000 0.225 67 S C 0.614 175.214 174.600 0.001 0.000 1.016 67 S CA 0.238 58.438 58.200 -0.000 0.000 0.943 67 S CB -0.127 63.078 63.200 0.008 0.000 0.786 67 S HN 0.469 nan 8.310 nan 0.000 0.508 68 T N 3.241 117.791 114.554 -0.007 0.000 2.779 68 T HA 0.489 4.839 4.350 0.000 0.000 0.296 68 T C -0.364 174.295 174.700 -0.068 0.000 0.938 68 T CA -0.351 61.745 62.100 -0.008 0.000 1.119 68 T CB 1.186 70.053 68.868 -0.002 0.000 0.891 68 T HN 0.086 nan 8.240 nan 0.000 0.526 69 V N 5.231 125.081 119.914 -0.107 0.000 2.472 69 V HA 0.368 4.488 4.120 0.000 0.000 0.290 69 V C 0.169 175.965 176.094 -0.497 0.000 1.037 69 V CA -0.962 61.113 62.300 -0.375 0.000 0.908 69 V CB 1.409 32.880 31.823 -0.587 0.000 0.985 69 V HN 0.725 nan 8.190 nan 0.000 0.454 70 I N 3.915 124.198 120.570 -0.478 0.000 2.304 70 I HA 0.327 4.497 4.170 0.000 0.000 0.291 70 I C -0.655 175.281 176.117 -0.302 0.000 1.018 70 I CA -0.333 60.829 61.300 -0.230 0.000 1.260 70 I CB 0.905 38.888 38.000 -0.027 0.000 1.390 70 I HN 0.664 nan 8.210 nan 0.000 0.475 71 W N 8.331 129.650 121.300 0.031 0.000 2.520 71 W HA 0.629 5.289 4.660 0.000 0.000 0.323 71 W C -0.391 176.137 176.519 0.016 0.000 1.062 71 W CA -0.628 56.645 57.345 -0.120 0.000 1.215 71 W CB 1.395 30.754 29.460 -0.168 0.000 1.340 71 W HN 0.349 nan 8.180 nan 0.000 0.516 72 F N -0.337 119.615 119.950 0.002 0.000 2.688 72 F HA 0.499 5.026 4.527 0.000 0.000 0.308 72 F C -1.235 174.491 175.800 -0.124 0.000 1.117 72 F CA -2.430 55.553 58.000 -0.028 0.000 0.976 72 F CB 0.616 39.624 39.000 0.015 0.000 1.291 72 F HN 0.255 nan 8.300 nan 0.000 0.439 73 W N 3.691 125.049 121.300 0.097 0.000 2.303 73 W HA 0.512 5.172 4.660 0.000 0.000 0.318 73 W C -0.526 175.960 176.519 -0.055 0.000 1.362 73 W CA -0.405 56.882 57.345 -0.097 0.000 1.234 73 W CB 1.354 30.713 29.460 -0.169 0.000 1.248 73 W HN 0.544 nan 8.180 nan 0.000 0.546 74 L N 6.041 127.334 121.223 0.116 0.000 2.265 74 L HA 0.348 4.688 4.340 0.000 0.000 0.289 74 L C -0.303 176.605 176.870 0.064 0.000 1.033 74 L CA -0.400 54.537 54.840 0.162 0.000 0.814 74 L CB 0.003 42.121 42.059 0.098 0.000 1.203 74 L HN 0.351 nan 8.230 nan 0.000 0.423 75 H N 3.611 122.812 119.070 0.219 0.000 2.472 75 H HA 0.225 4.781 4.556 0.000 0.000 0.335 75 H C -0.433 174.970 175.328 0.125 0.000 1.136 75 H CA -0.769 55.368 56.048 0.149 0.000 1.264 75 H CB 1.540 31.367 29.762 0.109 0.000 1.486 75 H HN 0.560 nan 8.280 nan 0.000 0.517 76 K N 1.430 121.961 120.400 0.218 0.000 2.524 76 K HA 0.169 4.489 4.320 0.000 0.000 0.279 76 K C 0.370 177.056 176.600 0.145 0.000 0.993 76 K CA 0.878 57.260 56.287 0.158 0.000 1.030 76 K CB 0.105 32.686 32.500 0.136 0.000 0.891 76 K HN 0.958 nan 8.250 nan 0.000 0.488 77 G N 2.737 111.609 108.800 0.121 0.000 2.225 77 G HA2 -0.167 3.793 3.960 0.000 0.000 0.203 77 G HA3 -0.167 3.793 3.960 0.000 0.000 0.203 77 G C -1.126 173.835 174.900 0.101 0.000 1.335 77 G CA -0.389 44.769 45.100 0.097 0.000 1.183 77 G HN 0.730 nan 8.290 nan 0.000 0.488 78 E N 0.681 120.936 120.200 0.092 0.000 2.390 78 E HA 0.525 4.875 4.350 0.000 0.000 0.261 78 E C 0.919 177.595 176.600 0.128 0.000 1.076 78 E CA 0.046 56.503 56.400 0.094 0.000 0.905 78 E CB 0.865 30.611 29.700 0.077 0.000 0.984 78 E HN 1.223 nan 8.360 nan 0.000 0.427 79 A N 3.563 126.468 122.820 0.140 0.000 2.565 79 A HA -0.017 4.303 4.320 0.000 0.000 0.237 79 A C -0.245 177.452 177.584 0.188 0.000 1.053 79 A CA 0.492 52.643 52.037 0.190 0.000 0.755 79 A CB 0.206 19.339 19.000 0.221 0.000 0.980 79 A HN 0.677 nan 8.150 nan 0.000 0.506 80 Q N 0.644 120.571 119.800 0.212 0.000 2.297 80 Q HA 0.576 4.916 4.340 0.000 0.000 0.268 80 Q C -0.553 175.489 176.000 0.071 0.000 1.045 80 Q CA -0.686 55.199 55.803 0.136 0.000 0.861 80 Q CB 1.980 30.825 28.738 0.179 0.000 1.344 80 Q HN 0.775 nan 8.270 nan 0.000 0.452 81 R N -0.017 120.407 120.500 -0.127 0.000 2.589 81 R HA 0.387 4.727 4.340 0.000 0.000 0.293 81 R C -0.756 175.326 176.300 -0.363 0.000 0.963 81 R CA -0.707 55.249 56.100 -0.240 0.000 0.905 81 R CB 1.573 31.659 30.300 -0.357 0.000 1.144 81 R HN 0.651 nan 8.270 nan 0.000 0.459 82 C N 4.594 123.773 119.300 -0.201 0.000 2.596 82 C HA 0.101 4.561 4.460 0.000 0.000 0.414 82 C C -0.864 173.939 174.990 -0.312 0.000 1.396 82 C CA -1.445 57.365 59.018 -0.347 0.000 1.698 82 C CB 0.085 27.886 27.740 0.102 0.000 2.572 82 C HN 0.665 nan 8.230 nan 0.000 0.604 83 P HA -0.068 nan 4.420 nan 0.000 0.226 83 P C 1.349 178.587 177.300 -0.103 0.000 1.153 83 P CA 1.400 64.379 63.100 -0.201 0.000 0.777 83 P CB 0.074 31.673 31.700 -0.170 0.000 0.794 84 S N -0.566 115.089 115.700 -0.075 0.000 2.444 84 S HA -0.031 4.439 4.470 0.000 0.000 0.223 84 S C 1.831 176.411 174.600 -0.032 0.000 1.054 84 S CA 1.038 59.216 58.200 -0.036 0.000 0.947 84 S CB -0.738 62.452 63.200 -0.016 0.000 0.850 84 S HN 0.339 nan 8.310 nan 0.000 0.527 85 C N 0.031 119.316 119.300 -0.025 0.000 3.183 85 C HA 0.732 5.192 4.460 0.000 0.000 0.285 85 C C 1.900 176.871 174.990 -0.032 0.000 1.313 85 C CA 0.108 59.117 59.018 -0.015 0.000 1.711 85 C CB -0.530 27.214 27.740 0.007 0.000 2.135 85 C HN 0.874 nan 8.230 nan 0.000 0.651 86 G N 1.996 110.754 108.800 -0.070 0.000 2.196 86 G HA2 -0.263 3.697 3.960 0.000 0.000 0.268 86 G HA3 -0.263 3.697 3.960 0.000 0.000 0.268 86 G C 0.272 175.075 174.900 -0.161 0.000 0.975 86 G CA 1.246 46.269 45.100 -0.129 0.000 0.648 86 G HN 1.349 nan 8.290 nan 0.000 0.538 87 T N -1.201 113.324 114.554 -0.048 0.000 2.900 87 T HA 0.470 4.820 4.350 0.000 0.000 0.307 87 T C 0.327 174.942 174.700 -0.140 0.000 1.065 87 T CA 0.237 62.303 62.100 -0.056 0.000 1.105 87 T CB 0.888 69.715 68.868 -0.069 0.000 0.979 87 T HN 0.394 nan 8.240 nan 0.000 0.544 88 H N 0.941 119.906 119.070 -0.175 0.000 2.467 88 H HA 0.554 5.110 4.556 0.000 0.000 0.331 88 H C -1.009 174.149 175.328 -0.283 0.000 1.120 88 H CA -0.238 55.753 56.048 -0.095 0.000 1.270 88 H CB 0.742 30.474 29.762 -0.050 0.000 1.466 88 H HN 0.670 nan 8.280 nan 0.000 0.504 89 Y N 0.539 120.962 120.300 0.206 0.000 2.457 89 Y HA 0.353 4.903 4.550 0.000 0.000 0.343 89 Y C -0.138 175.861 175.900 0.165 0.000 0.994 89 Y CA -0.914 57.292 58.100 0.177 0.000 1.031 89 Y CB 1.992 40.585 38.460 0.221 0.000 1.246 89 Y HN 0.422 nan 8.280 nan 0.000 0.449 90 K N 2.902 123.457 120.400 0.258 0.000 2.427 90 K HA 0.538 4.858 4.320 0.000 0.000 0.252 90 K C -1.878 174.823 176.600 0.167 0.000 0.931 90 K CA -0.935 55.468 56.287 0.194 0.000 0.793 90 K CB 1.977 34.554 32.500 0.129 0.000 1.211 90 K HN 0.672 nan 8.250 nan 0.000 0.426 91 L N 4.335 125.650 121.223 0.152 0.000 2.349 91 L HA 0.293 4.633 4.340 0.000 0.000 0.275 91 L C -0.670 176.258 176.870 0.097 0.000 1.115 91 L CA -0.131 54.781 54.840 0.120 0.000 0.820 91 L CB 1.455 43.585 42.059 0.118 0.000 1.135 91 L HN 0.392 nan 8.230 nan 0.000 0.445 92 V N 3.946 123.907 119.914 0.078 0.000 2.289 92 V HA 0.612 4.732 4.120 0.000 0.000 0.272 92 V C -2.605 173.529 176.094 0.067 0.000 1.026 92 V CA -1.833 60.510 62.300 0.071 0.000 0.807 92 V CB 0.610 32.468 31.823 0.057 0.000 1.044 92 V HN 0.696 nan 8.190 nan 0.000 0.443 93 P HA 0.621 nan 4.420 nan 0.000 0.276 93 P C -0.569 176.835 177.300 0.173 0.000 1.230 93 P CA 0.496 63.659 63.100 0.106 0.000 0.776 93 P CB 0.270 32.106 31.700 0.228 0.000 0.888 94 H N 0.027 119.106 119.070 0.015 0.000 2.885 94 H HA 0.002 4.558 4.556 0.000 0.000 0.221 94 H C 0.085 175.414 175.328 0.002 0.000 1.268 94 H CA -0.081 55.973 56.048 0.009 0.000 1.484 94 H CB -0.294 29.474 29.762 0.010 0.000 1.755 94 H HN 0.371 nan 8.280 nan 0.000 0.411 95 Q N -0.432 119.453 119.800 0.141 0.000 7.126 95 Q HA -0.146 4.194 4.340 0.000 0.000 0.337 95 Q C 0.345 176.378 176.000 0.054 0.000 1.583 95 Q CA 1.750 57.618 55.803 0.110 0.000 0.488 95 Q CB -0.957 27.835 28.738 0.091 0.000 0.177 95 Q HN 0.767 nan 8.270 nan 0.000 0.816 96 L N -2.239 119.001 121.223 0.028 0.000 7.408 96 L HA -0.205 4.135 4.340 0.000 0.000 0.053 96 L C -0.997 175.916 176.870 0.071 0.000 1.773 96 L CA 1.598 56.439 54.840 0.002 0.000 1.444 96 L CB -1.502 40.519 42.059 -0.063 0.000 2.927 96 L HN 0.872 nan 8.230 nan 0.000 1.169 97 A N 1.068 123.930 122.820 0.069 0.000 2.785 97 A HA 0.334 4.654 4.320 0.000 0.000 0.294 97 A C 0.481 178.159 177.584 0.158 0.000 1.597 97 A CA 0.780 52.880 52.037 0.104 0.000 1.283 97 A CB -1.496 17.573 19.000 0.115 0.000 1.088 97 A HN 0.622 nan 8.150 nan 0.000 0.568 98 H N 0.000 119.086 119.070 0.026 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