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 2qbc_1_U DATA FIRST_RESID 1 DATA SEQUENCE AAKIRRDDEV IVLTGKDKGK RGKVKNVLSS GKVIVEGINL VKKHQKPVPA DATA SEQUENCE LNQPGGIVEK EAAIQVSNVA IFNAATGKAD RVGFRFEDGK KVRFFKSNSE DATA SEQUENCE TI 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 0.000 177.570 177.584 -0.023 0.000 1.274 1 A CA 0.000 51.894 52.037 -0.238 0.000 0.836 1 A CB 0.000 18.654 19.000 -0.576 0.000 0.831 2 A N 0.366 123.262 122.820 0.127 0.000 2.322 2 A HA 0.667 4.987 4.320 -0.000 0.000 0.269 2 A C 0.876 178.595 177.584 0.225 0.000 1.094 2 A CA -0.229 51.889 52.037 0.135 0.000 0.807 2 A CB 0.453 19.491 19.000 0.064 0.000 1.047 2 A HN 0.409 nan 8.150 nan 0.000 0.487 3 K N 0.388 120.867 120.400 0.132 0.000 2.393 3 K HA 0.199 4.519 4.320 -0.000 0.000 0.193 3 K C -0.507 176.070 176.600 -0.039 0.000 1.026 3 K CA 0.563 56.864 56.287 0.024 0.000 1.064 3 K CB 0.196 32.702 32.500 0.009 0.000 0.833 3 K HN 0.552 nan 8.250 nan 0.000 0.521 4 I N 2.177 122.746 120.570 -0.002 0.000 2.583 4 I HA 0.208 4.378 4.170 -0.000 0.000 0.276 4 I C 0.239 176.358 176.117 0.003 0.000 1.089 4 I CA -0.539 60.757 61.300 -0.008 0.000 1.103 4 I CB 0.852 38.854 38.000 0.004 0.000 1.209 4 I HN -0.043 nan 8.210 nan 0.000 0.484 5 R N 2.229 122.726 120.500 -0.005 0.000 3.160 5 R HA 0.150 4.490 4.340 -0.000 0.000 0.266 5 R C 1.351 177.654 176.300 0.006 0.000 1.167 5 R CA -0.295 55.807 56.100 0.003 0.000 1.124 5 R CB 0.464 30.761 30.300 -0.005 0.000 1.034 5 R HN 0.450 nan 8.270 nan 0.000 0.536 6 R N 1.155 121.659 120.500 0.007 0.000 2.401 6 R HA -0.182 4.158 4.340 -0.000 0.000 0.198 6 R C -0.285 176.020 176.300 0.009 0.000 0.980 6 R CA 2.319 58.423 56.100 0.007 0.000 0.839 6 R CB -0.963 29.340 30.300 0.006 0.000 0.717 6 R HN 0.733 nan 8.270 nan 0.000 0.464 7 D N 0.823 121.229 120.400 0.010 0.000 2.441 7 D HA 0.258 4.898 4.640 -0.000 0.000 0.221 7 D C -0.959 175.354 176.300 0.021 0.000 1.156 7 D CA -0.400 53.608 54.000 0.013 0.000 0.896 7 D CB 0.927 41.734 40.800 0.011 0.000 1.028 7 D HN 0.156 nan 8.370 nan 0.000 0.509 8 D N 0.458 120.874 120.400 0.026 0.000 2.449 8 D HA 0.290 4.930 4.640 -0.000 0.000 0.250 8 D C -0.341 175.993 176.300 0.056 0.000 1.050 8 D CA -0.681 53.345 54.000 0.044 0.000 1.024 8 D CB 1.009 41.833 40.800 0.041 0.000 1.218 8 D HN 0.163 nan 8.370 nan 0.000 0.566 9 E N 0.893 121.149 120.200 0.094 0.000 2.069 9 E HA 0.292 4.642 4.350 -0.000 0.000 0.254 9 E C -0.882 175.799 176.600 0.136 0.000 1.088 9 E CA -0.551 55.914 56.400 0.108 0.000 1.017 9 E CB -0.253 29.545 29.700 0.163 0.000 1.226 9 E HN 0.267 nan 8.360 nan 0.000 0.458 10 V N 1.208 121.167 119.914 0.075 0.000 2.881 10 V HA 0.208 4.328 4.120 -0.000 0.000 0.303 10 V C 1.212 177.325 176.094 0.031 0.000 1.070 10 V CA -0.517 61.827 62.300 0.075 0.000 1.074 10 V CB 1.370 33.218 31.823 0.041 0.000 1.012 10 V HN 0.485 nan 8.190 nan 0.000 0.482 11 I N 1.881 122.489 120.570 0.064 0.000 3.172 11 I HA 0.225 4.395 4.170 -0.000 0.000 0.278 11 I C 0.531 176.643 176.117 -0.008 0.000 1.174 11 I CA 0.846 62.145 61.300 -0.001 0.000 1.445 11 I CB 0.983 39.070 38.000 0.146 0.000 1.175 11 I HN 0.708 nan 8.210 nan 0.000 0.447 12 V N 2.880 122.808 119.914 0.022 0.000 3.457 12 V HA -0.239 3.881 4.120 -0.000 0.000 0.472 12 V C -0.032 176.072 176.094 0.016 0.000 0.682 12 V CA 0.395 62.702 62.300 0.012 0.000 1.992 12 V CB -1.564 30.256 31.823 -0.006 0.000 2.437 12 V HN 0.380 nan 8.190 nan 0.000 0.499 13 L N 2.787 124.025 121.223 0.024 0.000 2.984 13 L HA 0.602 4.941 4.340 -0.000 0.000 0.246 13 L C 0.801 177.681 176.870 0.016 0.000 1.268 13 L CA 0.844 55.699 54.840 0.024 0.000 1.054 13 L CB 0.300 42.379 42.059 0.033 0.000 1.393 13 L HN 0.668 nan 8.230 nan 0.000 0.532 14 T N -0.606 113.955 114.554 0.011 0.000 3.204 14 T HA 0.715 5.065 4.350 -0.000 0.000 0.312 14 T C 0.671 175.375 174.700 0.006 0.000 1.254 14 T CA 0.256 62.361 62.100 0.008 0.000 0.913 14 T CB 0.481 69.353 68.868 0.007 0.000 2.143 14 T HN 0.433 nan 8.240 nan 0.000 0.569 15 G N -0.566 108.237 108.800 0.004 0.000 2.535 15 G HA2 0.485 4.445 3.960 -0.000 0.000 0.303 15 G HA3 0.485 4.445 3.960 -0.000 0.000 0.303 15 G C 0.124 175.024 174.900 0.001 0.000 1.237 15 G CA -0.321 44.781 45.100 0.003 0.000 0.986 15 G HN 0.712 nan 8.290 nan 0.000 0.494 16 K N -0.771 119.629 120.400 0.000 0.000 8.933 16 K HA -0.238 4.082 4.320 -0.000 0.000 0.433 16 K C 0.718 177.315 176.600 -0.005 0.000 0.526 16 K CA 2.419 58.705 56.287 -0.002 0.000 1.517 16 K CB -1.378 31.121 32.500 -0.001 0.000 0.800 16 K HN 0.585 nan 8.250 nan 0.000 1.082 17 D N 2.445 122.841 120.400 -0.006 0.000 2.767 17 D HA 0.060 4.700 4.640 -0.000 0.000 0.231 17 D C 1.145 177.439 176.300 -0.011 0.000 1.105 17 D CA 0.147 54.141 54.000 -0.011 0.000 1.024 17 D CB 0.415 41.207 40.800 -0.013 0.000 1.123 17 D HN 0.135 nan 8.370 nan 0.000 0.470 18 K N 0.715 121.111 120.400 -0.008 0.000 2.046 18 K HA 0.049 4.369 4.320 -0.000 0.000 0.197 18 K C 1.007 177.602 176.600 -0.009 0.000 1.038 18 K CA 0.239 56.524 56.287 -0.003 0.000 1.022 18 K CB -0.722 31.779 32.500 0.001 0.000 1.283 18 K HN 0.311 nan 8.250 nan 0.000 0.496 19 G N 2.332 111.128 108.800 -0.007 0.000 2.151 19 G HA2 0.056 4.016 3.960 -0.000 0.000 0.269 19 G HA3 0.056 4.016 3.960 -0.000 0.000 0.269 19 G C 0.051 174.923 174.900 -0.046 0.000 1.069 19 G CA 0.463 45.554 45.100 -0.015 0.000 1.080 19 G HN 0.326 nan 8.290 nan 0.000 0.405 20 K N 1.088 121.443 120.400 -0.074 0.000 2.128 20 K HA 0.723 5.043 4.320 -0.000 0.000 0.254 20 K C -0.094 176.398 176.600 -0.181 0.000 0.872 20 K CA -0.759 55.464 56.287 -0.107 0.000 0.733 20 K CB 1.301 33.760 32.500 -0.069 0.000 1.521 20 K HN 0.487 nan 8.250 nan 0.000 0.406 21 R N -1.303 119.101 120.500 -0.159 0.000 2.828 21 R HA 0.569 4.909 4.340 -0.000 0.000 0.280 21 R C -1.635 174.600 176.300 -0.109 0.000 1.020 21 R CA -0.390 55.599 56.100 -0.187 0.000 0.855 21 R CB 1.907 31.999 30.300 -0.347 0.000 1.278 21 R HN 0.806 nan 8.270 nan 0.000 0.495 22 G N 1.619 110.373 108.800 -0.077 0.000 2.376 22 G HA2 0.190 4.150 3.960 -0.000 0.000 0.302 22 G HA3 0.190 4.150 3.960 -0.000 0.000 0.302 22 G C -1.938 172.952 174.900 -0.017 0.000 1.586 22 G CA -1.077 43.997 45.100 -0.043 0.000 0.907 22 G HN 0.219 nan 8.290 nan 0.000 0.655 23 K N 0.542 120.937 120.400 -0.008 0.000 2.383 23 K HA 0.406 4.726 4.320 -0.000 0.000 0.286 23 K C 0.635 177.237 176.600 0.004 0.000 1.051 23 K CA -0.324 55.966 56.287 0.004 0.000 0.974 23 K CB 1.300 33.803 32.500 0.004 0.000 0.968 23 K HN 0.374 nan 8.250 nan 0.000 0.475 24 V N 5.726 125.646 119.914 0.010 0.000 2.415 24 V HA -0.105 4.015 4.120 -0.000 0.000 0.252 24 V C 1.413 177.511 176.094 0.006 0.000 1.043 24 V CA 0.441 62.745 62.300 0.008 0.000 1.149 24 V CB -0.680 31.150 31.823 0.012 0.000 1.143 24 V HN 0.714 nan 8.190 nan 0.000 0.478 25 K N 2.506 122.907 120.400 0.002 0.000 2.089 25 K HA -0.183 4.137 4.320 -0.000 0.000 0.210 25 K C 0.895 177.497 176.600 0.003 0.000 1.048 25 K CA 1.731 58.019 56.287 0.002 0.000 0.926 25 K CB 0.003 32.503 32.500 -0.001 0.000 0.714 25 K HN 0.719 nan 8.250 nan 0.000 0.448 26 N N -1.428 117.274 118.700 0.003 0.000 2.710 26 N HA 0.031 4.771 4.740 -0.000 0.000 0.257 26 N C -2.147 173.366 175.510 0.004 0.000 1.140 26 N CA -0.532 52.520 53.050 0.003 0.000 0.953 26 N CB 1.786 40.275 38.487 0.002 0.000 1.664 26 N HN -0.154 nan 8.380 nan 0.000 0.497 27 V N 4.590 124.507 119.914 0.005 0.000 2.347 27 V HA 0.563 4.683 4.120 -0.000 0.000 0.280 27 V C -0.662 175.435 176.094 0.004 0.000 1.021 27 V CA -0.497 61.806 62.300 0.005 0.000 0.847 27 V CB 0.262 32.090 31.823 0.007 0.000 0.990 27 V HN 0.637 nan 8.190 nan 0.000 0.444 28 L N 6.066 127.291 121.223 0.004 0.000 2.371 28 L HA 0.355 4.695 4.340 -0.000 0.000 0.272 28 L C 1.760 178.631 176.870 0.002 0.000 1.124 28 L CA 0.158 54.999 54.840 0.003 0.000 0.816 28 L CB 1.796 43.857 42.059 0.003 0.000 1.129 28 L HN 0.887 nan 8.230 nan 0.000 0.448 29 S N -0.656 115.045 115.700 0.002 0.000 2.493 29 S HA -0.194 4.276 4.470 -0.000 0.000 0.243 29 S C 1.869 176.469 174.600 0.001 0.000 0.991 29 S CA 1.081 59.281 58.200 0.001 0.000 0.957 29 S CB -0.267 62.932 63.200 -0.000 0.000 0.756 29 S HN 0.765 nan 8.310 nan 0.000 0.521 30 S N 1.068 116.769 115.700 0.001 0.000 2.500 30 S HA 0.165 4.635 4.470 -0.000 0.000 0.239 30 S C 1.642 176.243 174.600 0.002 0.000 0.989 30 S CA 1.273 59.474 58.200 0.001 0.000 0.951 30 S CB -0.998 62.203 63.200 0.002 0.000 0.759 30 S HN 1.430 nan 8.310 nan 0.000 0.523 31 G N 0.112 108.914 108.800 0.002 0.000 2.194 31 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.236 31 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.236 31 G C -0.111 174.791 174.900 0.004 0.000 0.987 31 G CA 0.200 45.301 45.100 0.003 0.000 0.635 31 G HN 0.610 nan 8.290 nan 0.000 0.520 32 K N 0.211 120.614 120.400 0.004 0.000 2.156 32 K HA 0.779 5.099 4.320 -0.000 0.000 0.250 32 K C 0.325 176.928 176.600 0.004 0.000 0.955 32 K CA -0.412 55.878 56.287 0.004 0.000 0.855 32 K CB 2.920 35.422 32.500 0.004 0.000 1.101 32 K HN 0.658 nan 8.250 nan 0.000 0.434 33 V N -1.648 118.269 119.914 0.005 0.000 3.181 33 V HA 0.683 4.803 4.120 -0.000 0.000 0.314 33 V C -0.801 175.295 176.094 0.003 0.000 1.173 33 V CA -1.088 61.215 62.300 0.005 0.000 1.052 33 V CB 1.351 33.178 31.823 0.007 0.000 1.123 33 V HN 0.678 nan 8.190 nan 0.000 0.454 34 I N 0.662 121.233 120.570 0.003 0.000 2.447 34 I HA 0.621 4.791 4.170 -0.000 0.000 0.287 34 I C -0.864 175.253 176.117 -0.000 0.000 1.023 34 I CA -0.902 60.399 61.300 0.001 0.000 1.083 34 I CB 1.902 39.902 38.000 -0.000 0.000 1.245 34 I HN 0.394 nan 8.210 nan 0.000 0.434 35 V N 4.425 124.337 119.914 -0.003 0.000 2.394 35 V HA 0.205 4.325 4.120 -0.000 0.000 0.282 35 V C 0.445 176.533 176.094 -0.010 0.000 1.031 35 V CA -0.727 61.569 62.300 -0.006 0.000 0.881 35 V CB 1.448 33.266 31.823 -0.009 0.000 0.982 35 V HN 0.815 nan 8.190 nan 0.000 0.451 36 E N 3.906 124.100 120.200 -0.010 0.000 2.752 36 E HA 0.164 4.514 4.350 -0.000 0.000 0.241 36 E C 1.063 177.653 176.600 -0.017 0.000 1.016 36 E CA 0.893 57.286 56.400 -0.012 0.000 0.952 36 E CB -0.116 29.577 29.700 -0.012 0.000 0.921 36 E HN 1.170 nan 8.360 nan 0.000 0.515 37 G N 4.511 113.302 108.800 -0.016 0.000 2.359 37 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.298 37 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.298 37 G C 0.182 175.069 174.900 -0.022 0.000 1.030 37 G CA 0.346 45.435 45.100 -0.019 0.000 1.149 37 G HN 0.598 nan 8.290 nan 0.000 0.512 38 I N -1.113 119.446 120.570 -0.018 0.000 4.530 38 I HA 0.333 4.503 4.170 -0.000 0.000 0.318 38 I C 0.757 176.866 176.117 -0.014 0.000 1.257 38 I CA -0.004 61.285 61.300 -0.019 0.000 1.301 38 I CB 0.541 38.530 38.000 -0.017 0.000 1.297 38 I HN 0.193 nan 8.210 nan 0.000 0.451 39 N N 1.255 119.948 118.700 -0.011 0.000 2.723 39 N HA 0.308 5.048 4.740 -0.000 0.000 0.290 39 N C -1.022 174.483 175.510 -0.008 0.000 1.882 39 N CA -0.210 52.835 53.050 -0.008 0.000 0.851 39 N CB 0.725 39.209 38.487 -0.004 0.000 1.234 39 N HN 0.033 nan 8.380 nan 0.000 0.491 40 L N 0.193 121.410 121.223 -0.011 0.000 2.464 40 L HA 0.322 4.662 4.340 -0.000 0.000 0.264 40 L C 1.193 178.056 176.870 -0.011 0.000 1.199 40 L CA 0.022 54.854 54.840 -0.013 0.000 0.818 40 L CB 0.560 42.609 42.059 -0.016 0.000 1.102 40 L HN 0.071 nan 8.230 nan 0.000 0.473 41 V N -0.950 118.956 119.914 -0.014 0.000 4.504 41 V HA 0.702 4.822 4.120 -0.000 0.000 0.298 41 V C -0.587 175.489 176.094 -0.031 0.000 1.446 41 V CA -0.796 61.497 62.300 -0.012 0.000 0.890 41 V CB 1.596 33.419 31.823 -0.001 0.000 1.281 41 V HN 0.582 nan 8.190 nan 0.000 0.461 42 K N 0.091 120.466 120.400 -0.040 0.000 3.307 42 K HA 0.374 4.694 4.320 -0.000 0.000 0.188 42 K C -0.426 176.071 176.600 -0.171 0.000 1.063 42 K CA -0.325 55.893 56.287 -0.114 0.000 0.949 42 K CB 0.367 32.795 32.500 -0.120 0.000 0.707 42 K HN 0.495 nan 8.250 nan 0.000 0.441 43 K N 1.599 121.960 120.400 -0.066 0.000 2.437 43 K HA -0.050 4.270 4.320 -0.000 0.000 0.277 43 K C -0.806 175.763 176.600 -0.052 0.000 1.073 43 K CA 0.385 56.672 56.287 0.000 0.000 1.105 43 K CB 0.019 32.525 32.500 0.010 0.000 0.881 43 K HN 0.357 nan 8.250 nan 0.000 0.475 44 H N 3.138 122.207 119.070 -0.002 0.000 3.224 44 H HA 0.036 4.592 4.556 -0.000 0.000 0.265 44 H C 0.039 175.366 175.328 -0.002 0.000 1.461 44 H CA -0.230 55.817 56.048 -0.002 0.000 1.509 44 H CB 0.059 29.820 29.762 -0.002 0.000 1.686 44 H HN 0.340 nan 8.280 nan 0.000 0.514 45 Q N 2.742 122.576 119.800 0.056 0.000 2.320 45 Q HA -0.108 4.232 4.340 -0.000 0.000 0.311 45 Q C 0.101 176.129 176.000 0.046 0.000 1.083 45 Q CA 0.463 56.289 55.803 0.038 0.000 1.001 45 Q CB 0.289 29.035 28.738 0.012 0.000 1.074 45 Q HN 0.544 nan 8.270 nan 0.000 0.379 46 K N 7.167 127.590 120.400 0.038 0.000 2.273 46 K HA 0.261 4.581 4.320 -0.000 0.000 0.287 46 K C -2.110 174.502 176.600 0.019 0.000 1.089 46 K CA -1.738 54.567 56.287 0.029 0.000 0.909 46 K CB 0.472 32.986 32.500 0.023 0.000 1.123 46 K HN 0.487 nan 8.250 nan 0.000 0.473 47 P HA -0.093 nan 4.420 nan 0.000 0.267 47 P C -0.584 176.721 177.300 0.009 0.000 1.200 47 P CA -0.266 62.841 63.100 0.012 0.000 0.772 47 P CB 1.145 32.851 31.700 0.011 0.000 0.855 48 V N 4.311 124.230 119.914 0.007 0.000 2.225 48 V HA 0.229 4.349 4.120 -0.000 0.000 0.264 48 V C -2.306 173.790 176.094 0.004 0.000 1.067 48 V CA -2.524 59.779 62.300 0.005 0.000 0.903 48 V CB 0.288 32.114 31.823 0.005 0.000 1.136 48 V HN 0.367 nan 8.190 nan 0.000 0.456 49 P HA -0.001 nan 4.420 nan 0.000 0.198 49 P C -0.047 177.254 177.300 0.003 0.000 0.910 49 P CA 1.264 64.366 63.100 0.003 0.000 1.202 49 P CB -0.283 31.419 31.700 0.003 0.000 1.231 50 A N 3.211 126.032 122.820 0.002 0.000 2.281 50 A HA 0.324 4.644 4.320 -0.000 0.000 0.234 50 A C -0.257 177.328 177.584 0.002 0.000 1.844 50 A CA -0.490 51.548 52.037 0.002 0.000 1.812 50 A CB -0.749 18.252 19.000 0.002 0.000 0.856 50 A HN 0.390 nan 8.150 nan 0.000 0.917 51 L N -0.308 120.916 121.223 0.002 0.000 0.590 51 L HA -0.290 4.050 4.340 -0.000 0.000 0.356 51 L C 0.312 177.183 176.870 0.002 0.000 1.004 51 L CA 1.305 56.146 54.840 0.001 0.000 1.223 51 L CB -0.018 42.042 42.059 0.001 0.000 0.012 51 L HN 1.168 nan 8.230 nan 0.000 0.094 52 N N 0.442 119.143 118.700 0.001 0.000 2.714 52 N HA -0.215 4.525 4.740 -0.000 0.000 0.252 52 N C -0.025 175.487 175.510 0.002 0.000 1.014 52 N CA 1.166 54.217 53.050 0.001 0.000 0.735 52 N CB -0.657 37.831 38.487 0.001 0.000 0.924 52 N HN 0.591 nan 8.380 nan 0.000 0.540 53 Q N -1.672 118.130 119.800 0.003 0.000 2.217 53 Q HA 0.263 4.603 4.340 -0.000 0.000 0.340 53 Q C -1.991 174.012 176.000 0.005 0.000 0.893 53 Q CA -1.094 54.711 55.803 0.004 0.000 1.142 53 Q CB 0.536 29.277 28.738 0.004 0.000 1.288 53 Q HN 0.243 nan 8.270 nan 0.000 0.426 54 P HA -0.014 nan 4.420 nan 0.000 0.215 54 P C 0.781 178.085 177.300 0.006 0.000 1.157 54 P CA 1.930 65.032 63.100 0.003 0.000 0.863 54 P CB 0.142 31.843 31.700 0.001 0.000 0.787 55 G N -0.678 108.126 108.800 0.007 0.000 2.660 55 G HA2 0.329 4.289 3.960 -0.000 0.000 0.215 55 G HA3 0.329 4.289 3.960 -0.000 0.000 0.215 55 G C -0.048 174.856 174.900 0.007 0.000 1.345 55 G CA -0.051 45.056 45.100 0.012 0.000 0.877 55 G HN 0.812 nan 8.290 nan 0.000 0.549 56 G N -1.891 106.917 108.800 0.013 0.000 2.675 56 G HA2 0.310 4.270 3.960 -0.000 0.000 0.686 56 G HA3 0.310 4.270 3.960 -0.000 0.000 0.686 56 G C 0.005 174.881 174.900 -0.040 0.000 1.215 56 G CA -0.089 45.008 45.100 -0.006 0.000 0.777 56 G HN 1.666 nan 8.290 nan 0.000 0.638 57 I N -0.207 120.302 120.570 -0.103 0.000 2.815 57 I HA 0.158 4.328 4.170 -0.000 0.000 0.291 57 I C 0.873 176.927 176.117 -0.105 0.000 1.209 57 I CA 0.310 61.497 61.300 -0.187 0.000 1.431 57 I CB 0.674 38.504 38.000 -0.283 0.000 1.351 57 I HN 0.331 nan 8.210 nan 0.000 0.585 58 V N 5.907 125.766 119.914 -0.092 0.000 2.384 58 V HA 0.087 4.207 4.120 -0.000 0.000 0.257 58 V C 0.273 176.337 176.094 -0.050 0.000 0.969 58 V CA -0.659 61.608 62.300 -0.055 0.000 0.910 58 V CB 0.645 32.449 31.823 -0.032 0.000 1.150 58 V HN 0.772 nan 8.190 nan 0.000 0.481 59 E N 2.911 123.077 120.200 -0.058 0.000 2.918 59 E HA -0.056 4.294 4.350 -0.000 0.000 0.232 59 E C 0.003 176.585 176.600 -0.030 0.000 1.073 59 E CA 0.598 56.971 56.400 -0.045 0.000 0.949 59 E CB 0.297 29.971 29.700 -0.043 0.000 0.937 59 E HN 0.548 nan 8.360 nan 0.000 0.536 60 K N 2.808 123.194 120.400 -0.023 0.000 2.279 60 K HA 0.269 4.589 4.320 -0.000 0.000 0.238 60 K C -0.139 176.454 176.600 -0.012 0.000 1.084 60 K CA -0.744 55.533 56.287 -0.016 0.000 0.885 60 K CB 0.871 33.364 32.500 -0.012 0.000 1.319 60 K HN 0.257 nan 8.250 nan 0.000 0.494 61 E N -0.294 119.901 120.200 -0.009 0.000 3.368 61 E HA 0.161 4.511 4.350 -0.000 0.000 0.320 61 E C -0.045 176.553 176.600 -0.004 0.000 1.507 61 E CA 0.774 57.170 56.400 -0.007 0.000 1.600 61 E CB 0.185 29.882 29.700 -0.005 0.000 1.117 61 E HN 0.621 nan 8.360 nan 0.000 0.726 62 A N -1.616 121.203 122.820 -0.002 0.000 2.461 62 A HA 0.484 4.804 4.320 -0.000 0.000 0.149 62 A C -0.018 177.567 177.584 0.001 0.000 1.814 62 A CA 0.847 52.885 52.037 0.001 0.000 1.337 62 A CB -0.203 18.798 19.000 0.001 0.000 1.556 62 A HN 1.158 nan 8.150 nan 0.000 0.392 63 A N -1.124 121.697 122.820 0.000 0.000 2.435 63 A HA 0.176 4.496 4.320 -0.000 0.000 0.686 63 A C -0.532 177.053 177.584 0.002 0.000 0.138 63 A CA 0.834 52.872 52.037 0.001 0.000 0.024 63 A CB -1.465 17.536 19.000 0.002 0.000 3.974 63 A HN 2.094 nan 8.150 nan 0.000 0.548 64 I N 1.100 121.672 120.570 0.002 0.000 2.969 64 I HA 0.523 4.693 4.170 -0.000 0.000 0.307 64 I C 0.123 176.243 176.117 0.004 0.000 1.149 64 I CA -0.587 60.715 61.300 0.003 0.000 1.008 64 I CB 1.806 39.807 38.000 0.003 0.000 1.232 64 I HN 0.796 nan 8.210 nan 0.000 0.435 65 Q N 3.519 123.322 119.800 0.005 0.000 2.262 65 Q HA -0.018 4.322 4.340 -0.000 0.000 0.298 65 Q C 1.260 177.265 176.000 0.007 0.000 1.083 65 Q CA 0.580 56.386 55.803 0.006 0.000 0.962 65 Q CB 0.963 29.704 28.738 0.006 0.000 1.104 65 Q HN 0.763 nan 8.270 nan 0.000 0.376 66 V N 3.828 123.746 119.914 0.007 0.000 2.439 66 V HA -0.293 3.827 4.120 -0.000 0.000 0.253 66 V C 1.883 177.983 176.094 0.011 0.000 1.074 66 V CA 2.672 64.978 62.300 0.009 0.000 1.076 66 V CB -0.303 31.525 31.823 0.009 0.000 0.664 66 V HN 0.913 nan 8.190 nan 0.000 0.461 67 S N -0.446 115.260 115.700 0.010 0.000 2.727 67 S HA 0.032 4.502 4.470 -0.000 0.000 0.226 67 S C 1.023 175.630 174.600 0.012 0.000 0.963 67 S CA 0.662 58.868 58.200 0.011 0.000 0.950 67 S CB -0.589 62.616 63.200 0.009 0.000 0.779 67 S HN 0.717 nan 8.310 nan 0.000 0.532 68 N N 1.431 120.139 118.700 0.012 0.000 2.275 68 N HA 0.260 5.000 4.740 -0.000 0.000 0.236 68 N C -0.177 175.343 175.510 0.017 0.000 1.154 68 N CA 0.193 53.251 53.050 0.013 0.000 0.866 68 N CB 1.420 39.913 38.487 0.010 0.000 1.093 68 N HN 0.563 nan 8.380 nan 0.000 0.515 69 V N -3.460 116.467 119.914 0.022 0.000 3.181 69 V HA 1.004 5.124 4.120 -0.000 0.000 0.308 69 V C -1.209 174.911 176.094 0.044 0.000 1.214 69 V CA -1.297 61.022 62.300 0.030 0.000 1.053 69 V CB 1.799 33.637 31.823 0.026 0.000 1.069 69 V HN -0.040 nan 8.190 nan 0.000 0.441 70 A N 2.247 125.108 122.820 0.069 0.000 2.427 70 A HA 0.771 5.091 4.320 -0.000 0.000 0.298 70 A C -0.336 177.334 177.584 0.145 0.000 1.036 70 A CA -0.638 51.456 52.037 0.095 0.000 0.701 70 A CB 1.224 20.290 19.000 0.110 0.000 1.250 70 A HN 1.869 nan 8.150 nan 0.000 0.412 71 I N 0.557 121.209 120.570 0.138 0.000 2.593 71 I HA 0.218 4.388 4.170 -0.000 0.000 0.304 71 I C -0.204 176.109 176.117 0.327 0.000 1.176 71 I CA -0.186 61.235 61.300 0.201 0.000 1.533 71 I CB -0.797 37.280 38.000 0.129 0.000 1.492 71 I HN 0.492 nan 8.210 nan 0.000 0.704 72 F N 6.422 126.433 119.950 0.102 0.000 2.580 72 F HA -0.104 4.423 4.527 -0.000 0.000 0.398 72 F C 1.581 177.393 175.800 0.020 0.000 1.023 72 F CA 0.494 58.523 58.000 0.049 0.000 1.188 72 F CB 0.210 39.220 39.000 0.016 0.000 1.005 72 F HN 0.684 nan 8.300 nan 0.000 0.546 73 N N 4.352 122.809 118.700 -0.405 0.000 2.373 73 N HA 0.224 4.964 4.740 -0.000 0.000 0.181 73 N C 1.387 176.584 175.510 -0.523 0.000 1.082 73 N CA 0.472 53.114 53.050 -0.680 0.000 0.885 73 N CB 0.200 37.816 38.487 -1.452 0.000 0.977 73 N HN 0.749 nan 8.380 nan 0.000 0.462 74 A N 0.617 123.048 122.820 -0.648 0.000 3.292 74 A HA -0.395 3.925 4.320 -0.000 0.000 0.241 74 A C 2.010 179.399 177.584 -0.326 0.000 0.569 74 A CA 1.701 53.506 52.037 -0.388 0.000 1.149 74 A CB -2.485 16.475 19.000 -0.066 0.000 1.321 74 A HN 0.790 nan 8.150 nan 0.000 0.679 75 A N -1.411 121.202 122.820 -0.346 0.000 2.131 75 A HA 0.173 4.493 4.320 -0.000 0.000 0.220 75 A C 1.947 179.384 177.584 -0.245 0.000 1.158 75 A CA 2.864 54.743 52.037 -0.262 0.000 0.665 75 A CB -0.759 18.070 19.000 -0.284 0.000 0.795 75 A HN 1.990 nan 8.150 nan 0.000 0.460 76 T N -6.993 107.365 114.554 -0.327 0.000 3.092 76 T HA 0.428 4.778 4.350 -0.000 0.000 0.273 76 T C 1.064 175.580 174.700 -0.306 0.000 0.898 76 T CA 0.901 62.848 62.100 -0.255 0.000 0.868 76 T CB 0.010 68.749 68.868 -0.216 0.000 1.228 76 T HN 1.811 nan 8.240 nan 0.000 0.555 77 G N 1.691 110.147 108.800 -0.573 0.000 2.248 77 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.263 77 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.263 77 G C -0.176 174.347 174.900 -0.629 0.000 1.082 77 G CA 0.455 45.091 45.100 -0.774 0.000 0.863 77 G HN 0.686 nan 8.290 nan 0.000 0.495 78 K N -1.558 118.411 120.400 -0.719 0.000 2.160 78 K HA 0.847 5.167 4.320 -0.000 0.000 0.251 78 K C -1.357 175.152 176.600 -0.152 0.000 0.760 78 K CA 0.083 56.230 56.287 -0.234 0.000 0.613 78 K CB 0.867 33.304 32.500 -0.105 0.000 1.455 78 K HN 1.327 nan 8.250 nan 0.000 0.378 79 A N 2.176 125.008 122.820 0.019 0.000 2.741 79 A HA 0.370 4.690 4.320 -0.000 0.000 0.298 79 A C -1.895 175.772 177.584 0.138 0.000 1.153 79 A CA -0.595 51.536 52.037 0.157 0.000 0.816 79 A CB -0.059 19.044 19.000 0.172 0.000 1.396 79 A HN 0.497 nan 8.150 nan 0.000 0.407 80 D N 2.857 123.374 120.400 0.194 0.000 2.489 80 D HA 0.385 5.025 4.640 -0.000 0.000 0.237 80 D C 1.044 177.356 176.300 0.020 0.000 1.212 80 D CA 0.011 54.076 54.000 0.108 0.000 1.058 80 D CB -0.012 40.873 40.800 0.141 0.000 1.098 80 D HN 0.580 nan 8.370 nan 0.000 0.509 81 R N 0.480 120.967 120.500 -0.021 0.000 3.682 81 R HA -0.299 4.041 4.340 -0.000 0.000 0.519 81 R C 0.689 176.848 176.300 -0.235 0.000 0.241 81 R CA 1.715 57.754 56.100 -0.100 0.000 1.619 81 R CB -1.393 28.843 30.300 -0.107 0.000 0.923 81 R HN 0.325 nan 8.270 nan 0.000 0.598 82 V N -2.629 117.058 119.914 -0.378 0.000 3.602 82 V HA 0.379 4.499 4.120 -0.000 0.000 0.186 82 V C 0.833 176.326 176.094 -1.001 0.000 1.444 82 V CA 0.436 62.353 62.300 -0.639 0.000 1.221 82 V CB 0.210 31.700 31.823 -0.556 0.000 1.180 82 V HN 1.281 nan 8.190 nan 0.000 0.554 83 G N 0.809 109.099 108.800 -0.850 0.000 2.916 83 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.533 83 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.533 83 G C -0.979 173.280 174.900 -1.068 0.000 1.516 83 G CA 0.095 44.571 45.100 -1.040 0.000 0.944 83 G HN 0.457 nan 8.290 nan 0.000 0.555 84 F N 0.444 120.269 119.950 -0.207 0.000 2.615 84 F HA 0.892 5.419 4.527 -0.000 0.000 0.312 84 F C 0.406 176.430 175.800 0.373 0.000 1.119 84 F CA -0.721 57.342 58.000 0.105 0.000 0.979 84 F CB 2.467 41.482 39.000 0.025 0.000 1.266 84 F HN 0.804 nan 8.300 nan 0.000 0.444 85 R N 2.387 123.201 120.500 0.524 0.000 3.926 85 R HA 0.375 4.715 4.340 -0.000 0.000 0.262 85 R C -2.251 174.273 176.300 0.373 0.000 0.942 85 R CA -1.390 54.931 56.100 0.368 0.000 0.876 85 R CB 0.269 30.728 30.300 0.265 0.000 1.361 85 R HN 0.727 nan 8.270 nan 0.000 0.546 86 F N 0.011 120.008 119.950 0.078 0.000 3.265 86 F HA 0.216 4.743 4.527 -0.000 0.000 0.328 86 F C 0.565 176.377 175.800 0.020 0.000 1.117 86 F CA 0.044 58.066 58.000 0.037 0.000 0.850 86 F CB 0.635 39.670 39.000 0.059 0.000 1.470 86 F HN 0.614 nan 8.300 nan 0.000 0.473 87 E N 0.630 120.038 120.200 -1.319 0.000 2.190 87 E HA 0.151 4.501 4.350 -0.000 0.000 0.191 87 E C -0.150 176.141 176.600 -0.516 0.000 0.978 87 E CA 0.932 56.836 56.400 -0.828 0.000 0.839 87 E CB -0.005 29.197 29.700 -0.831 0.000 0.787 87 E HN 0.462 nan 8.360 nan 0.000 0.473 88 D N -1.014 119.092 120.400 -0.491 0.000 2.487 88 D HA 0.407 5.047 4.640 -0.000 0.000 0.262 88 D C 1.366 177.802 176.300 0.226 0.000 1.130 88 D CA 0.122 54.158 54.000 0.060 0.000 1.038 88 D CB 1.115 42.091 40.800 0.292 0.000 1.142 88 D HN 0.041 nan 8.370 nan 0.000 0.575 89 G N -0.091 108.808 108.800 0.165 0.000 2.517 89 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.222 89 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.222 89 G C 0.149 175.157 174.900 0.180 0.000 1.109 89 G CA 0.738 45.920 45.100 0.137 0.000 0.746 89 G HN 0.426 nan 8.290 nan 0.000 0.576 90 K N 0.723 121.272 120.400 0.248 0.000 2.402 90 K HA 0.118 4.438 4.320 -0.000 0.000 0.279 90 K C 1.109 177.841 176.600 0.221 0.000 1.082 90 K CA -0.044 56.341 56.287 0.163 0.000 1.080 90 K CB 1.063 33.562 32.500 -0.001 0.000 0.899 90 K HN 0.101 nan 8.250 nan 0.000 0.469 91 K N 2.170 122.676 120.400 0.176 0.000 2.009 91 K HA -0.154 4.166 4.320 -0.000 0.000 0.210 91 K C -0.367 176.394 176.600 0.267 0.000 1.049 91 K CA 1.070 57.509 56.287 0.253 0.000 0.929 91 K CB 0.011 32.675 32.500 0.273 0.000 0.714 91 K HN 0.469 nan 8.250 nan 0.000 0.440 92 V N 0.826 120.815 119.914 0.124 0.000 3.619 92 V HA -0.280 3.840 4.120 -0.000 0.000 0.515 92 V C -0.340 175.747 176.094 -0.013 0.000 0.682 92 V CA 0.697 62.995 62.300 -0.003 0.000 2.068 92 V CB -0.816 30.936 31.823 -0.119 0.000 2.485 92 V HN 0.411 nan 8.190 nan 0.000 0.512 93 R N 3.936 124.308 120.500 -0.214 0.000 2.528 93 R HA 0.837 5.177 4.340 -0.000 0.000 0.271 93 R C -0.407 175.730 176.300 -0.270 0.000 1.056 93 R CA -0.292 55.506 56.100 -0.504 0.000 1.117 93 R CB 1.074 30.991 30.300 -0.639 0.000 1.085 93 R HN 0.799 nan 8.270 nan 0.000 0.530 94 F N -1.040 118.660 119.950 -0.415 0.000 2.588 94 F HA 0.424 4.951 4.527 -0.000 0.000 0.318 94 F C -1.276 174.366 175.800 -0.263 0.000 1.155 94 F CA -1.724 56.117 58.000 -0.265 0.000 0.967 94 F CB 0.526 39.474 39.000 -0.086 0.000 1.236 94 F HN 0.226 nan 8.300 nan 0.000 0.455 95 F N 4.155 124.126 119.950 0.035 0.000 2.571 95 F HA 0.211 4.738 4.527 -0.000 0.000 0.384 95 F C 1.194 177.043 175.800 0.081 0.000 1.058 95 F CA -0.122 57.866 58.000 -0.019 0.000 1.200 95 F CB 0.257 39.244 39.000 -0.021 0.000 1.077 95 F HN 0.383 nan 8.300 nan 0.000 0.558 96 K N 1.488 121.976 120.400 0.146 0.000 2.229 96 K HA -0.019 4.301 4.320 -0.000 0.000 0.250 96 K C 1.316 178.011 176.600 0.159 0.000 1.016 96 K CA 0.948 57.333 56.287 0.163 0.000 0.866 96 K CB 0.077 32.617 32.500 0.066 0.000 1.028 96 K HN 0.884 nan 8.250 nan 0.000 0.514 97 S N -1.032 114.743 115.700 0.125 0.000 2.242 97 S HA -0.334 4.136 4.470 -0.000 0.000 0.233 97 S C 0.602 175.247 174.600 0.075 0.000 1.183 97 S CA 2.055 60.304 58.200 0.081 0.000 1.639 97 S CB -1.612 61.620 63.200 0.053 0.000 2.135 97 S HN 0.829 nan 8.310 nan 0.000 0.602 98 N N -0.393 118.371 118.700 0.107 0.000 2.067 98 N HA 0.391 5.131 4.740 -0.000 0.000 0.227 98 N C 0.360 175.934 175.510 0.106 0.000 1.348 98 N CA 0.520 53.618 53.050 0.080 0.000 0.879 98 N CB 0.407 38.923 38.487 0.048 0.000 1.109 98 N HN 0.840 nan 8.380 nan 0.000 0.501 99 S N -0.092 115.725 115.700 0.194 0.000 3.581 99 S HA -0.234 4.236 4.470 -0.000 0.000 0.354 99 S C 0.914 175.618 174.600 0.173 0.000 1.059 99 S CA 1.077 59.384 58.200 0.178 0.000 1.060 99 S CB -1.567 61.581 63.200 -0.086 0.000 0.908 99 S HN 0.566 nan 8.310 nan 0.000 0.475 100 E N 1.498 121.852 120.200 0.256 0.000 2.333 100 E HA -0.071 4.279 4.350 -0.000 0.000 0.200 100 E C 0.463 177.219 176.600 0.259 0.000 1.010 100 E CA 1.309 57.846 56.400 0.227 0.000 0.841 100 E CB -0.507 29.321 29.700 0.214 0.000 0.757 100 E HN 0.663 nan 8.360 nan 0.000 0.508 101 T N 0.552 115.292 114.554 0.311 0.000 2.481 101 T HA -0.261 4.089 4.350 -0.000 0.000 0.509 101 T C 0.262 175.071 174.700 0.181 0.000 0.816 101 T CA 0.498 62.729 62.100 0.218 0.000 2.695 101 T CB -1.599 67.355 68.868 0.144 0.000 1.693 101 T HN 0.398 nan 8.240 nan 0.000 0.491 102 I N 0.000 120.644 120.570 0.124 0.000 2.984 102 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 102 I CA 0.000 61.410 61.300 0.183 0.000 1.566 102 I CB 0.000 37.929 38.000 -0.118 0.000 1.214 102 I HN 0.000 nan 8.210 nan 0.000 0.494