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 2wdm_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAIQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.303 176.300 0.006 0.000 0.893 8 R CA 0.000 56.103 56.100 0.004 0.000 0.921 8 R CB 0.000 30.303 30.300 0.005 0.000 0.687 9 N N 0.295 119.000 118.700 0.007 0.000 3.975 9 N HA -0.203 4.537 4.740 -0.000 0.000 0.313 9 N C -1.579 173.937 175.510 0.009 0.000 2.165 9 N CA 0.804 53.859 53.050 0.010 0.000 3.027 9 N CB -0.166 38.327 38.487 0.009 0.000 0.322 9 N HN 0.395 nan 8.380 nan 0.000 0.812 10 L N 1.090 122.320 121.223 0.011 0.000 2.404 10 L HA 0.405 4.745 4.340 -0.000 0.000 0.272 10 L C 0.509 177.388 176.870 0.015 0.000 0.980 10 L CA -0.231 54.615 54.840 0.011 0.000 0.836 10 L CB 1.829 43.893 42.059 0.009 0.000 1.238 10 L HN 0.464 nan 8.230 nan 0.000 0.408 11 S N 3.590 119.298 115.700 0.013 0.000 2.981 11 S HA 0.112 4.582 4.470 -0.000 0.000 0.235 11 S C 1.422 176.033 174.600 0.018 0.000 0.983 11 S CA 0.636 58.846 58.200 0.015 0.000 1.051 11 S CB -0.298 62.908 63.200 0.011 0.000 0.814 11 S HN 0.790 nan 8.310 nan 0.000 0.518 12 A N 0.973 123.805 122.820 0.020 0.000 2.220 12 A HA 0.204 4.524 4.320 -0.000 0.000 0.211 12 A C 1.755 179.361 177.584 0.036 0.000 1.176 12 A CA 0.039 52.089 52.037 0.022 0.000 0.834 12 A CB -0.286 18.722 19.000 0.014 0.000 0.868 12 A HN 0.559 nan 8.150 nan 0.000 0.488 13 L N -1.113 120.137 121.223 0.045 0.000 2.450 13 L HA 0.073 4.413 4.340 -0.000 0.000 0.224 13 L C 1.708 178.632 176.870 0.091 0.000 1.149 13 L CA 2.153 57.043 54.840 0.082 0.000 0.816 13 L CB -1.030 41.077 42.059 0.080 0.000 0.932 13 L HN 0.306 nan 8.230 nan 0.000 0.449 14 K N -0.036 120.395 120.400 0.052 0.000 2.147 14 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 14 K C 2.197 178.824 176.600 0.045 0.000 1.049 14 K CA 0.808 57.116 56.287 0.035 0.000 0.936 14 K CB -0.025 32.488 32.500 0.022 0.000 0.722 14 K HN 0.270 nan 8.250 nan 0.000 0.446 15 R N -0.181 120.354 120.500 0.059 0.000 2.115 15 R HA -0.129 4.211 4.340 -0.000 0.000 0.230 15 R C 2.128 178.495 176.300 0.111 0.000 1.111 15 R CA 1.388 57.526 56.100 0.062 0.000 0.976 15 R CB -0.607 29.722 30.300 0.047 0.000 0.870 15 R HN 0.573 nan 8.270 nan 0.000 0.445 16 H N 0.590 119.661 119.070 0.002 0.000 2.276 16 H HA -0.046 4.510 4.556 -0.000 0.000 0.301 16 H C 2.004 177.333 175.328 0.002 0.000 1.073 16 H CA 1.399 57.448 56.048 0.002 0.000 1.311 16 H CB 0.267 30.030 29.762 0.002 0.000 1.379 16 H HN 0.037 nan 8.280 nan 0.000 0.494 17 R N 0.351 120.812 120.500 -0.064 0.000 2.133 17 R HA -0.233 4.107 4.340 -0.000 0.000 0.245 17 R C 2.688 178.948 176.300 -0.067 0.000 1.137 17 R CA 2.251 58.266 56.100 -0.143 0.000 0.947 17 R CB -0.351 29.903 30.300 -0.077 0.000 0.865 17 R HN 0.584 nan 8.270 nan 0.000 0.437 18 Q N -0.113 119.681 119.800 -0.011 0.000 2.002 18 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 18 Q C 2.309 178.317 176.000 0.013 0.000 0.988 18 Q CA 1.885 57.690 55.803 0.003 0.000 0.843 18 Q CB -0.320 28.428 28.738 0.018 0.000 0.908 18 Q HN 0.254 nan 8.270 nan 0.000 0.420 19 S N 0.442 116.170 115.700 0.046 0.000 2.390 19 S HA -0.246 4.224 4.470 -0.000 0.000 0.234 19 S C 1.888 176.517 174.600 0.048 0.000 1.063 19 S CA 1.536 59.778 58.200 0.070 0.000 1.108 19 S CB -0.396 62.892 63.200 0.147 0.000 0.975 19 S HN 0.297 nan 8.310 nan 0.000 0.442 20 L N 0.762 121.995 121.223 0.016 0.000 1.989 20 L HA -0.165 4.175 4.340 -0.000 0.000 0.211 20 L C 2.664 179.527 176.870 -0.012 0.000 1.071 20 L CA 1.889 56.719 54.840 -0.016 0.000 0.749 20 L CB -0.444 41.555 42.059 -0.100 0.000 0.890 20 L HN 0.302 nan 8.230 nan 0.000 0.431 21 K N -0.604 119.785 120.400 -0.018 0.000 2.152 21 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 21 K C 2.178 178.778 176.600 0.000 0.000 1.048 21 K CA 1.153 57.434 56.287 -0.011 0.000 0.933 21 K CB -0.121 32.372 32.500 -0.012 0.000 0.721 21 K HN 0.330 nan 8.250 nan 0.000 0.447 22 R N 0.551 121.056 120.500 0.008 0.000 2.055 22 R HA -0.079 4.261 4.340 -0.000 0.000 0.228 22 R C 2.471 178.780 176.300 0.015 0.000 1.143 22 R CA 1.286 57.394 56.100 0.014 0.000 0.945 22 R CB -0.410 29.903 30.300 0.021 0.000 0.841 22 R HN 0.166 nan 8.270 nan 0.000 0.429 23 R N 1.085 121.597 120.500 0.021 0.000 2.117 23 R HA -0.152 4.188 4.340 -0.000 0.000 0.243 23 R C 2.172 178.480 176.300 0.013 0.000 1.143 23 R CA 1.278 57.390 56.100 0.021 0.000 0.968 23 R CB -0.285 30.032 30.300 0.028 0.000 0.863 23 R HN 0.156 nan 8.270 nan 0.000 0.444 24 L N 1.317 122.545 121.223 0.008 0.000 2.017 24 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 24 L C 2.489 179.361 176.870 0.003 0.000 1.073 24 L CA 1.856 56.698 54.840 0.004 0.000 0.745 24 L CB -1.022 41.036 42.059 -0.002 0.000 0.894 24 L HN 0.330 nan 8.230 nan 0.000 0.432 25 R N 0.274 120.776 120.500 0.003 0.000 2.070 25 R HA -0.178 4.162 4.340 -0.000 0.000 0.233 25 R C 1.921 178.223 176.300 0.003 0.000 1.137 25 R CA 1.989 58.090 56.100 0.002 0.000 0.945 25 R CB -0.218 30.083 30.300 0.003 0.000 0.845 25 R HN 0.716 nan 8.270 nan 0.000 0.430 26 N N -0.133 118.571 118.700 0.006 0.000 2.459 26 N HA -0.140 4.600 4.740 -0.000 0.000 0.181 26 N C 1.665 177.178 175.510 0.005 0.000 1.046 26 N CA 0.221 53.275 53.050 0.005 0.000 0.904 26 N CB -0.038 38.455 38.487 0.010 0.000 0.964 26 N HN -0.003 nan 8.380 nan 0.000 0.444 27 K N 1.722 122.126 120.400 0.006 0.000 2.097 27 K HA 0.029 4.349 4.320 -0.000 0.000 0.205 27 K C 1.892 178.494 176.600 0.003 0.000 1.050 27 K CA 1.073 57.363 56.287 0.005 0.000 0.938 27 K CB -0.341 32.163 32.500 0.006 0.000 0.718 27 K HN 0.256 nan 8.250 nan 0.000 0.442 28 A N 2.586 125.407 122.820 0.001 0.000 1.821 28 A HA -0.195 4.125 4.320 -0.000 0.000 0.215 28 A C 1.896 179.479 177.584 -0.002 0.000 1.216 28 A CA 2.330 54.367 52.037 -0.001 0.000 0.615 28 A CB -0.803 18.196 19.000 -0.001 0.000 0.862 28 A HN 0.469 nan 8.150 nan 0.000 0.450 29 K N -1.118 119.280 120.400 -0.004 0.000 2.444 29 K HA -0.212 4.108 4.320 -0.000 0.000 0.200 29 K C 1.703 178.299 176.600 -0.007 0.000 1.045 29 K CA 1.612 57.895 56.287 -0.006 0.000 0.934 29 K CB -0.098 32.397 32.500 -0.009 0.000 0.756 29 K HN 0.211 nan 8.250 nan 0.000 0.477 30 K N 1.744 122.141 120.400 -0.004 0.000 2.020 30 K HA -0.023 4.297 4.320 -0.000 0.000 0.206 30 K C 2.348 178.947 176.600 -0.002 0.000 1.038 30 K CA 1.678 57.964 56.287 -0.003 0.000 0.947 30 K CB -0.504 31.997 32.500 0.001 0.000 0.744 30 K HN 0.314 nan 8.250 nan 0.000 0.442 31 S N 0.682 116.382 115.700 -0.001 0.000 2.440 31 S HA -0.143 4.327 4.470 -0.000 0.000 0.240 31 S C 2.080 176.679 174.600 -0.002 0.000 1.014 31 S CA 1.340 59.540 58.200 -0.000 0.000 0.980 31 S CB -0.325 62.875 63.200 0.000 0.000 0.775 31 S HN 0.308 nan 8.310 nan 0.000 0.499 32 A N 1.857 124.676 122.820 -0.003 0.000 1.930 32 A HA 0.196 4.516 4.320 -0.000 0.000 0.215 32 A C 2.175 179.756 177.584 -0.005 0.000 1.176 32 A CA 0.967 53.002 52.037 -0.004 0.000 0.632 32 A CB -0.500 18.498 19.000 -0.005 0.000 0.819 32 A HN 0.499 nan 8.150 nan 0.000 0.445 33 I N 0.406 120.973 120.570 -0.005 0.000 2.226 33 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 33 I C 2.193 178.307 176.117 -0.004 0.000 1.100 33 I CA 1.584 62.880 61.300 -0.006 0.000 1.374 33 I CB -1.197 36.798 38.000 -0.008 0.000 1.057 33 I HN 0.387 nan 8.210 nan 0.000 0.413 34 K N 0.717 121.116 120.400 -0.003 0.000 1.965 34 K HA -0.162 4.158 4.320 -0.000 0.000 0.214 34 K C 2.037 178.636 176.600 -0.002 0.000 1.046 34 K CA 2.315 58.601 56.287 -0.002 0.000 0.944 34 K CB -0.729 31.771 32.500 -0.001 0.000 0.726 34 K HN 0.429 nan 8.250 nan 0.000 0.441 35 T N 0.954 115.507 114.554 -0.002 0.000 2.822 35 T HA -0.131 4.219 4.350 -0.000 0.000 0.270 35 T C 1.808 176.506 174.700 -0.002 0.000 1.064 35 T CA 0.842 62.941 62.100 -0.002 0.000 1.131 35 T CB -0.172 68.695 68.868 -0.002 0.000 0.858 35 T HN 0.007 nan 8.240 nan 0.000 0.483 36 L N 0.855 122.076 121.223 -0.003 0.000 2.217 36 L HA 0.109 4.449 4.340 -0.000 0.000 0.211 36 L C 2.411 179.280 176.870 -0.003 0.000 1.107 36 L CA 1.214 56.051 54.840 -0.003 0.000 0.783 36 L CB -0.990 41.066 42.059 -0.005 0.000 0.919 36 L HN 0.365 nan 8.230 nan 0.000 0.442 37 S N -0.393 115.305 115.700 -0.003 0.000 2.387 37 S HA -0.077 4.393 4.470 -0.000 0.000 0.221 37 S C 1.764 176.363 174.600 -0.002 0.000 1.041 37 S CA 0.507 58.705 58.200 -0.002 0.000 0.959 37 S CB 0.133 63.332 63.200 -0.002 0.000 0.843 37 S HN 0.321 nan 8.310 nan 0.000 0.488 38 K N 1.597 121.996 120.400 -0.001 0.000 2.089 38 K HA -0.192 4.128 4.320 -0.000 0.000 0.210 38 K C 2.161 178.761 176.600 -0.001 0.000 1.048 38 K CA 1.499 57.786 56.287 -0.001 0.000 0.926 38 K CB -0.129 32.371 32.500 -0.001 0.000 0.714 38 K HN 0.205 nan 8.250 nan 0.000 0.448 39 K N 0.369 120.769 120.400 -0.001 0.000 2.001 39 K HA -0.097 4.223 4.320 -0.000 0.000 0.208 39 K C 2.210 178.809 176.600 -0.001 0.000 1.048 39 K CA 1.136 57.422 56.287 -0.001 0.000 0.932 39 K CB -0.125 32.374 32.500 -0.002 0.000 0.715 39 K HN 0.157 nan 8.250 nan 0.000 0.437 40 A N 2.173 124.992 122.820 -0.002 0.000 1.865 40 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 40 A C 2.157 179.740 177.584 -0.001 0.000 1.191 40 A CA 2.059 54.095 52.037 -0.002 0.000 0.623 40 A CB -0.994 18.005 19.000 -0.002 0.000 0.826 40 A HN 0.569 nan 8.150 nan 0.000 0.444 41 I N -2.661 117.908 120.570 -0.001 0.000 2.226 41 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 41 I C 2.368 178.485 176.117 -0.001 0.000 1.100 41 I CA 2.376 63.676 61.300 -0.001 0.000 1.374 41 I CB -0.809 37.191 38.000 -0.001 0.000 1.057 41 I HN 0.319 nan 8.210 nan 0.000 0.413 42 Q N 1.705 121.505 119.800 -0.001 0.000 2.217 42 Q HA -0.166 4.174 4.340 -0.000 0.000 0.209 42 Q C 1.974 177.974 176.000 -0.001 0.000 0.988 42 Q CA 2.060 57.863 55.803 -0.001 0.000 0.878 42 Q CB -0.475 28.263 28.738 -0.001 0.000 0.909 42 Q HN 0.726 nan 8.270 nan 0.000 0.424 43 L N -1.135 120.087 121.223 -0.001 0.000 2.034 43 L HA 0.027 4.367 4.340 -0.000 0.000 0.203 43 L C 2.361 179.231 176.870 -0.001 0.000 1.074 43 L CA 0.824 55.663 54.840 -0.001 0.000 0.748 43 L CB -0.958 41.100 42.059 -0.001 0.000 0.905 43 L HN 0.249 nan 8.230 nan 0.000 0.439 44 A N -0.529 122.291 122.820 -0.001 0.000 1.986 44 A HA -0.273 4.046 4.320 -0.000 0.000 0.220 44 A C 2.277 179.860 177.584 -0.000 0.000 1.171 44 A CA 1.791 53.827 52.037 -0.001 0.000 0.640 44 A CB -0.515 18.485 19.000 -0.001 0.000 0.811 44 A HN 0.442 nan 8.150 nan 0.000 0.451 45 Q N -0.011 119.788 119.800 -0.000 0.000 1.969 45 Q HA -0.145 4.195 4.340 -0.000 0.000 0.198 45 Q C 1.788 177.788 176.000 -0.000 0.000 0.978 45 Q CA 1.842 57.645 55.803 -0.000 0.000 0.830 45 Q CB -0.498 28.240 28.738 -0.000 0.000 0.896 45 Q HN 0.793 nan 8.270 nan 0.000 0.431 46 E N 0.096 120.296 120.200 -0.000 0.000 2.527 46 E HA -0.009 4.341 4.350 -0.000 0.000 0.204 46 E C -0.288 176.312 176.600 -0.000 0.000 1.132 46 E CA 0.439 56.839 56.400 -0.000 0.000 0.905 46 E CB -0.742 28.958 29.700 -0.000 0.000 0.875 46 E HN 0.535 nan 8.360 nan 0.000 0.548 47 G N 2.097 110.897 108.800 -0.000 0.000 2.349 47 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.223 47 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.223 47 G C -0.118 174.782 174.900 -0.000 0.000 0.736 47 G CA 0.482 45.581 45.100 -0.000 0.000 1.073 47 G HN 0.135 nan 8.290 nan 0.000 0.308 48 K N 0.487 120.887 120.400 -0.001 0.000 1.932 48 K HA 0.945 5.265 4.320 -0.000 0.000 0.262 48 K C 1.095 177.695 176.600 -0.001 0.000 0.987 48 K CA 0.224 56.510 56.287 -0.001 0.000 1.217 48 K CB 0.849 33.349 32.500 -0.001 0.000 2.659 48 K HN 1.091 nan 8.250 nan 0.000 0.982 49 A N 0.277 123.097 122.820 -0.001 0.000 1.905 49 A HA 0.102 4.422 4.320 -0.000 0.000 0.173 49 A C 1.491 179.075 177.584 -0.001 0.000 1.379 49 A CA 0.716 52.752 52.037 -0.001 0.000 2.322 49 A CB -0.458 18.541 19.000 -0.001 0.000 2.641 49 A HN 0.570 nan 8.150 nan 0.000 1.109 50 E N 1.242 121.441 120.200 -0.001 0.000 2.031 50 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 50 E C 1.556 178.155 176.600 -0.001 0.000 0.994 50 E CA 1.734 58.133 56.400 -0.001 0.000 0.800 50 E CB -0.738 28.962 29.700 -0.001 0.000 0.752 50 E HN 0.737 nan 8.360 nan 0.000 0.447 51 E N 1.486 121.685 120.200 -0.001 0.000 2.097 51 E HA -0.293 4.057 4.350 -0.000 0.000 0.196 51 E C 2.263 178.863 176.600 -0.002 0.000 1.000 51 E CA 1.279 57.678 56.400 -0.001 0.000 0.804 51 E CB -0.453 29.247 29.700 -0.001 0.000 0.740 51 E HN 0.365 nan 8.360 nan 0.000 0.454 52 A N 1.646 124.465 122.820 -0.001 0.000 1.948 52 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 52 A C 2.307 179.891 177.584 -0.002 0.000 1.177 52 A CA 1.661 53.697 52.037 -0.001 0.000 0.636 52 A CB -0.579 18.420 19.000 -0.001 0.000 0.815 52 A HN 0.293 nan 8.150 nan 0.000 0.449 53 L N -1.530 119.692 121.223 -0.002 0.000 2.145 53 L HA -0.030 4.310 4.340 -0.000 0.000 0.201 53 L C 2.534 179.403 176.870 -0.002 0.000 1.075 53 L CA 1.188 56.027 54.840 -0.002 0.000 0.773 53 L CB -0.543 41.515 42.059 -0.002 0.000 0.936 53 L HN 0.396 nan 8.230 nan 0.000 0.451 54 K N 0.834 121.233 120.400 -0.002 0.000 2.127 54 K HA -0.242 4.078 4.320 -0.000 0.000 0.208 54 K C 2.044 178.642 176.600 -0.003 0.000 1.047 54 K CA 1.571 57.857 56.287 -0.002 0.000 0.927 54 K CB 0.048 32.546 32.500 -0.002 0.000 0.716 54 K HN 0.167 nan 8.250 nan 0.000 0.450 55 I N 1.207 121.775 120.570 -0.003 0.000 2.110 55 I HA -0.298 3.872 4.170 -0.000 0.000 0.236 55 I C 2.650 178.764 176.117 -0.003 0.000 1.068 55 I CA 1.279 62.577 61.300 -0.003 0.000 1.333 55 I CB -1.170 36.829 38.000 -0.003 0.000 1.054 55 I HN 0.405 nan 8.210 nan 0.000 0.402 56 M N 0.757 120.355 119.600 -0.003 0.000 2.151 56 M HA -0.345 4.135 4.480 -0.000 0.000 0.256 56 M C 2.562 178.859 176.300 -0.004 0.000 1.072 56 M CA 2.244 57.542 55.300 -0.003 0.000 1.090 56 M CB -0.361 32.237 32.600 -0.003 0.000 1.294 56 M HN 0.060 nan 8.290 nan 0.000 0.415 57 R N 0.226 120.724 120.500 -0.004 0.000 2.103 57 R HA -0.249 4.091 4.340 -0.000 0.000 0.242 57 R C 2.198 178.494 176.300 -0.006 0.000 1.142 57 R CA 2.350 58.448 56.100 -0.005 0.000 0.960 57 R CB -0.287 30.010 30.300 -0.004 0.000 0.858 57 R HN 0.350 nan 8.270 nan 0.000 0.439 58 K N 0.191 120.588 120.400 -0.005 0.000 2.148 58 K HA -0.011 4.309 4.320 -0.000 0.000 0.204 58 K C 1.626 178.221 176.600 -0.007 0.000 1.050 58 K CA 1.603 57.887 56.287 -0.006 0.000 0.942 58 K CB -0.247 32.250 32.500 -0.005 0.000 0.724 58 K HN 0.258 nan 8.250 nan 0.000 0.446 59 A N 0.940 123.756 122.820 -0.007 0.000 1.873 59 A HA -0.170 4.150 4.320 -0.000 0.000 0.215 59 A C 2.185 179.764 177.584 -0.010 0.000 1.186 59 A CA 1.731 53.764 52.037 -0.008 0.000 0.616 59 A CB -0.774 18.223 19.000 -0.006 0.000 0.823 59 A HN 0.603 nan 8.150 nan 0.000 0.442 60 E N -0.150 120.045 120.200 -0.009 0.000 2.097 60 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 60 E C 2.171 178.763 176.600 -0.014 0.000 1.000 60 E CA 1.561 57.955 56.400 -0.011 0.000 0.804 60 E CB -0.198 29.497 29.700 -0.008 0.000 0.740 60 E HN 0.568 nan 8.360 nan 0.000 0.454 61 S N 0.042 115.734 115.700 -0.013 0.000 2.351 61 S HA -0.178 4.292 4.470 -0.000 0.000 0.220 61 S C 2.071 176.660 174.600 -0.019 0.000 1.035 61 S CA 1.413 59.604 58.200 -0.015 0.000 1.031 61 S CB -0.451 62.742 63.200 -0.012 0.000 0.928 61 S HN 0.393 nan 8.310 nan 0.000 0.433 62 L N 0.922 122.135 121.223 -0.017 0.000 2.043 62 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 62 L C 2.388 179.242 176.870 -0.026 0.000 1.075 62 L CA 1.547 56.375 54.840 -0.019 0.000 0.752 62 L CB -0.508 41.542 42.059 -0.014 0.000 0.891 62 L HN 0.441 nan 8.230 nan 0.000 0.432 63 I N -0.318 120.237 120.570 -0.025 0.000 2.072 63 I HA -0.343 3.827 4.170 -0.000 0.000 0.235 63 I C 2.071 178.158 176.117 -0.049 0.000 1.058 63 I CA 1.824 63.105 61.300 -0.031 0.000 1.320 63 I CB -0.536 37.450 38.000 -0.024 0.000 1.047 63 I HN 0.245 nan 8.210 nan 0.000 0.397 64 D N 1.069 121.442 120.400 -0.045 0.000 2.133 64 D HA -0.212 4.428 4.640 -0.000 0.000 0.192 64 D C 2.147 178.402 176.300 -0.075 0.000 1.001 64 D CA 1.210 55.174 54.000 -0.059 0.000 0.844 64 D CB -0.186 40.591 40.800 -0.039 0.000 0.944 64 D HN 0.127 nan 8.370 nan 0.000 0.447 65 K N 0.308 120.676 120.400 -0.053 0.000 2.127 65 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 65 K C 2.007 178.567 176.600 -0.067 0.000 1.047 65 K CA 1.196 57.453 56.287 -0.050 0.000 0.927 65 K CB -0.466 32.014 32.500 -0.033 0.000 0.716 65 K HN 0.208 nan 8.250 nan 0.000 0.450 66 A N 0.862 123.637 122.820 -0.074 0.000 2.014 66 A HA 0.041 4.361 4.320 -0.000 0.000 0.218 66 A C 2.304 179.792 177.584 -0.160 0.000 1.163 66 A CA 1.505 53.492 52.037 -0.083 0.000 0.652 66 A CB -0.304 18.661 19.000 -0.058 0.000 0.808 66 A HN 0.287 nan 8.150 nan 0.000 0.449 67 A N 0.161 122.833 122.820 -0.247 0.000 2.014 67 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 67 A C 2.009 179.229 177.584 -0.607 0.000 1.163 67 A CA 1.443 53.129 52.037 -0.585 0.000 0.652 67 A CB -0.333 18.390 19.000 -0.462 0.000 0.808 67 A HN 0.535 nan 8.150 nan 0.000 0.449 68 K N -0.107 120.150 120.400 -0.239 0.000 2.063 68 K HA -0.076 4.244 4.320 -0.000 0.000 0.208 68 K C 1.461 178.043 176.600 -0.030 0.000 1.048 68 K CA 0.955 57.184 56.287 -0.096 0.000 0.928 68 K CB -0.355 32.115 32.500 -0.050 0.000 0.713 68 K HN 0.461 nan 8.250 nan 0.000 0.442 69 G N -0.060 108.714 108.800 -0.044 0.000 2.509 69 G HA2 0.058 4.018 3.960 -0.000 0.000 0.269 69 G HA3 0.058 4.018 3.960 -0.000 0.000 0.269 69 G C 0.252 175.210 174.900 0.096 0.000 1.416 69 G CA -0.504 44.610 45.100 0.023 0.000 1.052 69 G HN 0.061 nan 8.290 nan 0.000 0.542 70 S N -0.555 115.198 115.700 0.088 0.000 2.597 70 S HA 0.141 4.611 4.470 -0.000 0.000 0.224 70 S C 1.491 176.145 174.600 0.090 0.000 0.955 70 S CA 0.034 58.303 58.200 0.116 0.000 0.933 70 S CB 0.094 63.335 63.200 0.068 0.000 0.788 70 S HN 0.539 nan 8.310 nan 0.000 0.488 71 T N 2.599 117.188 114.554 0.057 0.000 4.593 71 T HA 0.236 4.586 4.350 -0.000 0.000 0.208 71 T C 0.864 175.593 174.700 0.048 0.000 0.748 71 T CA -0.060 62.061 62.100 0.035 0.000 2.311 71 T CB -0.248 68.624 68.868 0.006 0.000 1.788 71 T HN 0.158 nan 8.240 nan 0.000 0.291 72 L N 0.780 122.012 121.223 0.015 0.000 2.476 72 L HA 0.280 4.620 4.340 -0.000 0.000 0.264 72 L C 0.659 177.557 176.870 0.045 0.000 1.224 72 L CA 0.056 54.911 54.840 0.025 0.000 0.821 72 L CB 0.053 42.107 42.059 -0.007 0.000 1.101 72 L HN 0.584 nan 8.230 nan 0.000 0.488 73 H N -0.285 118.786 119.070 0.002 0.000 3.352 73 H HA 0.194 4.750 4.556 0.000 0.000 0.276 73 H C -0.445 174.884 175.328 0.002 0.000 1.564 73 H CA -0.557 55.492 56.048 0.002 0.000 1.210 73 H CB 0.795 30.558 29.762 0.002 0.000 1.876 73 H HN 0.391 nan 8.280 nan 0.000 0.800 74 K N -0.314 120.302 120.400 0.360 0.000 2.179 74 K HA -0.244 4.076 4.320 -0.000 0.000 0.144 74 K C 1.172 177.839 176.600 0.111 0.000 1.469 74 K CA 1.539 57.912 56.287 0.144 0.000 0.623 74 K CB -1.428 31.106 32.500 0.057 0.000 0.552 74 K HN 0.746 nan 8.250 nan 0.000 0.958 75 N N 1.098 119.834 118.700 0.060 0.000 2.216 75 N HA -0.082 4.658 4.740 -0.000 0.000 0.183 75 N C 1.807 177.338 175.510 0.035 0.000 1.017 75 N CA 1.342 54.416 53.050 0.040 0.000 0.861 75 N CB -0.263 38.240 38.487 0.026 0.000 0.986 75 N HN 0.588 nan 8.380 nan 0.000 0.428 76 A N 1.863 124.706 122.820 0.038 0.000 1.927 76 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 76 A C 2.473 180.070 177.584 0.022 0.000 1.185 76 A CA 2.201 54.255 52.037 0.029 0.000 0.639 76 A CB -0.948 18.072 19.000 0.033 0.000 0.820 76 A HN 0.358 nan 8.150 nan 0.000 0.451 77 A N -0.691 122.145 122.820 0.026 0.000 1.948 77 A HA 0.077 4.397 4.320 -0.000 0.000 0.220 77 A C 2.418 180.002 177.584 -0.001 0.000 1.177 77 A CA 2.421 54.457 52.037 -0.001 0.000 0.636 77 A CB -0.810 18.177 19.000 -0.022 0.000 0.815 77 A HN 1.206 nan 8.150 nan 0.000 0.449 78 A N -1.172 121.655 122.820 0.011 0.000 1.984 78 A HA 0.078 4.398 4.320 -0.000 0.000 0.214 78 A C 2.144 179.732 177.584 0.007 0.000 1.173 78 A CA 1.037 53.078 52.037 0.008 0.000 0.673 78 A CB -0.374 18.633 19.000 0.013 0.000 0.830 78 A HN 0.496 nan 8.150 nan 0.000 0.453 79 R N -0.255 120.251 120.500 0.010 0.000 2.105 79 R HA -0.150 4.190 4.340 -0.000 0.000 0.239 79 R C 2.208 178.511 176.300 0.005 0.000 1.135 79 R CA 1.344 57.449 56.100 0.008 0.000 0.967 79 R CB -0.145 30.162 30.300 0.010 0.000 0.861 79 R HN 0.347 nan 8.270 nan 0.000 0.442 80 R N 0.781 121.283 120.500 0.003 0.000 2.062 80 R HA -0.108 4.232 4.340 -0.000 0.000 0.231 80 R C 2.162 178.462 176.300 -0.001 0.000 1.136 80 R CA 1.590 57.691 56.100 0.001 0.000 0.948 80 R CB -0.469 29.830 30.300 -0.002 0.000 0.845 80 R HN 0.300 nan 8.270 nan 0.000 0.430 81 K N 1.036 121.435 120.400 -0.002 0.000 1.985 81 K HA -0.094 4.226 4.320 -0.000 0.000 0.210 81 K C 2.201 178.800 176.600 -0.000 0.000 1.047 81 K CA 1.902 58.188 56.287 -0.002 0.000 0.932 81 K CB -0.373 32.125 32.500 -0.003 0.000 0.716 81 K HN 0.221 nan 8.250 nan 0.000 0.439 82 S N 1.075 116.775 115.700 0.001 0.000 2.440 82 S HA -0.190 4.280 4.470 -0.000 0.000 0.240 82 S C 1.897 176.498 174.600 0.002 0.000 1.014 82 S CA 1.140 59.341 58.200 0.002 0.000 0.980 82 S CB -0.246 62.956 63.200 0.004 0.000 0.775 82 S HN 0.243 nan 8.310 nan 0.000 0.499 83 R N -0.272 120.229 120.500 0.002 0.000 2.056 83 R HA 0.310 4.650 4.340 -0.000 0.000 0.215 83 R C 2.411 178.711 176.300 0.001 0.000 1.205 83 R CA 0.482 56.582 56.100 0.001 0.000 1.020 83 R CB -0.770 29.532 30.300 0.002 0.000 0.911 83 R HN 0.269 nan 8.270 nan 0.000 0.451 84 L N 2.408 123.631 121.223 -0.000 0.000 1.965 84 L HA -0.278 4.062 4.340 -0.000 0.000 0.226 84 L C 2.355 179.224 176.870 -0.001 0.000 1.083 84 L CA 2.445 57.285 54.840 -0.001 0.000 0.790 84 L CB -0.889 41.169 42.059 -0.002 0.000 0.898 84 L HN 0.352 nan 8.230 nan 0.000 0.439 85 M N -1.366 118.233 119.600 -0.001 0.000 2.213 85 M HA -0.221 4.259 4.480 -0.000 0.000 0.263 85 M C 2.291 178.591 176.300 -0.000 0.000 1.062 85 M CA 1.821 57.121 55.300 -0.001 0.000 1.105 85 M CB -0.794 31.806 32.600 -0.001 0.000 1.385 85 M HN 0.134 nan 8.290 nan 0.000 0.417 86 R N 0.829 121.329 120.500 0.000 0.000 2.105 86 R HA -0.161 4.179 4.340 -0.000 0.000 0.239 86 R C 2.251 178.551 176.300 0.000 0.000 1.135 86 R CA 1.909 58.009 56.100 0.000 0.000 0.967 86 R CB -0.123 30.177 30.300 0.001 0.000 0.861 86 R HN 0.324 nan 8.270 nan 0.000 0.442 87 K N -0.009 120.391 120.400 0.000 0.000 2.031 87 K HA -0.045 4.275 4.320 -0.000 0.000 0.205 87 K C 1.773 178.373 176.600 -0.000 0.000 1.049 87 K CA 1.178 57.465 56.287 0.000 0.000 0.939 87 K CB -0.378 32.122 32.500 0.000 0.000 0.717 87 K HN -0.036 nan 8.250 nan 0.000 0.438 88 V N 1.344 121.258 119.914 -0.000 0.000 2.278 88 V HA -0.304 3.816 4.120 -0.000 0.000 0.251 88 V C 2.595 178.689 176.094 -0.000 0.000 1.062 88 V CA 2.371 64.671 62.300 -0.001 0.000 1.038 88 V CB -0.520 31.302 31.823 -0.001 0.000 0.646 88 V HN 0.418 nan 8.190 nan 0.000 0.447 89 R N -0.095 120.405 120.500 -0.000 0.000 2.105 89 R HA -0.168 4.172 4.340 -0.000 0.000 0.239 89 R C 1.766 178.066 176.300 -0.000 0.000 1.135 89 R CA 1.492 57.592 56.100 -0.000 0.000 0.967 89 R CB -0.138 30.162 30.300 -0.000 0.000 0.861 89 R HN 0.589 nan 8.270 nan 0.000 0.442 90 Q N 0.066 119.866 119.800 0.000 0.000 2.294 90 Q HA 0.098 4.438 4.340 -0.000 0.000 0.256 90 Q C 0.484 176.484 176.000 0.000 0.000 0.907 90 Q CA 0.035 55.838 55.803 0.000 0.000 0.954 90 Q CB 0.505 29.244 28.738 0.000 0.000 1.102 90 Q HN 0.400 nan 8.270 nan 0.000 0.429 91 L N -2.334 118.889 121.223 -0.000 0.000 2.195 91 L HA 0.046 4.386 4.340 -0.000 0.000 0.222 91 L C 1.207 178.076 176.870 -0.000 0.000 1.132 91 L CA 0.039 54.879 54.840 -0.000 0.000 1.159 91 L CB 0.175 42.233 42.059 -0.000 0.000 2.382 91 L HN 0.175 nan 8.230 nan 0.000 0.523 92 L N 1.873 123.096 121.223 -0.000 0.000 2.622 92 L HA -0.059 4.281 4.340 -0.000 0.000 0.233 92 L C 2.158 179.028 176.870 -0.000 0.000 1.156 92 L CA 0.595 55.435 54.840 -0.000 0.000 0.866 92 L CB -0.217 41.842 42.059 -0.000 0.000 0.980 92 L HN 0.402 nan 8.230 nan 0.000 0.448 93 E N 1.011 121.211 120.200 -0.000 0.000 2.489 93 E HA -0.041 4.309 4.350 -0.000 0.000 0.193 93 E C 0.936 177.536 176.600 -0.000 0.000 1.057 93 E CA 0.362 56.762 56.400 -0.000 0.000 0.866 93 E CB 0.212 29.912 29.700 0.000 0.000 0.916 93 E HN 0.231 nan 8.360 nan 0.000 0.500 94 A N 1.420 124.240 122.820 -0.000 0.000 3.074 94 A HA 0.544 4.864 4.320 -0.000 0.000 0.251 94 A C 0.617 178.201 177.584 -0.000 0.000 1.695 94 A CA 0.353 52.390 52.037 -0.000 0.000 1.343 94 A CB -1.195 17.805 19.000 -0.000 0.000 1.078 94 A HN 0.736 nan 8.150 nan 0.000 0.644 95 A N -1.235 121.584 122.820 -0.000 0.000 2.331 95 A HA 0.221 4.541 4.320 -0.000 0.000 0.274 95 A C 1.149 178.733 177.584 -0.000 0.000 1.395 95 A CA 0.966 53.003 52.037 -0.000 0.000 0.721 95 A CB -1.288 17.712 19.000 -0.000 0.000 1.160 95 A HN 2.238 nan 8.150 nan 0.000 0.345 96 G N -0.592 108.208 108.800 -0.000 0.000 4.187 96 G HA2 0.688 4.648 3.960 -0.000 0.000 0.174 96 G HA3 0.688 4.648 3.960 -0.000 0.000 0.174 96 G C 0.701 175.600 174.900 -0.000 0.000 0.947 96 G CA 1.821 46.921 45.100 -0.000 0.000 0.940 96 G HN 2.908 nan 8.290 nan 0.000 0.410 97 A N 0.248 123.068 122.820 -0.000 0.000 2.435 97 A HA 0.152 4.472 4.320 -0.000 0.000 0.686 97 A C -1.761 175.823 177.584 -0.000 0.000 0.139 97 A CA 0.558 52.595 52.037 -0.000 0.000 0.032 97 A CB -1.080 17.920 19.000 -0.000 0.000 3.974 97 A HN 0.643 nan 8.150 nan 0.000 0.548 98 P HA 0.171 nan 4.420 nan 0.000 0.246 98 P C 0.465 177.765 177.300 -0.001 0.000 1.675 98 P CA 0.224 63.324 63.100 -0.000 0.000 0.908 98 P CB -0.561 31.138 31.700 -0.000 0.000 1.890 99 L N 0.168 121.390 121.223 -0.000 0.000 2.949 99 L HA 0.044 4.384 4.340 -0.000 0.000 0.263 99 L C 0.477 177.346 176.870 -0.001 0.000 1.190 99 L CA 0.458 55.297 54.840 -0.000 0.000 1.022 99 L CB -0.889 41.170 42.059 -0.000 0.000 1.313 99 L HN 0.106 nan 8.230 nan 0.000 0.413 100 I N -1.238 119.331 120.570 -0.001 0.000 2.686 100 I HA 0.317 4.487 4.170 -0.000 0.000 0.295 100 I C 0.750 176.866 176.117 -0.001 0.000 1.114 100 I CA -0.316 60.983 61.300 -0.001 0.000 1.038 100 I CB 1.810 39.809 38.000 -0.001 0.000 1.238 100 I HN -0.141 nan 8.210 nan 0.000 0.420 101 G N 3.659 112.459 108.800 -0.001 0.000 2.588 101 G HA2 0.492 4.452 3.960 -0.000 0.000 0.297 101 G HA3 0.492 4.452 3.960 -0.000 0.000 0.297 101 G C 0.176 175.075 174.900 -0.001 0.000 0.874 101 G CA 0.081 45.181 45.100 -0.001 0.000 1.607 101 G HN 0.865 nan 8.290 nan 0.000 0.486 102 G N 0.664 109.463 108.800 -0.001 0.000 3.016 102 G HA2 0.511 4.471 3.960 -0.000 0.000 0.270 102 G HA3 0.511 4.471 3.960 -0.000 0.000 0.270 102 G C 1.111 176.010 174.900 -0.002 0.000 1.352 102 G CA 0.020 45.119 45.100 -0.002 0.000 1.060 102 G HN 0.555 nan 8.290 nan 0.000 0.538 103 G N -1.070 107.728 108.800 -0.002 0.000 2.509 103 G HA2 0.032 3.992 3.960 -0.000 0.000 0.218 103 G HA3 0.032 3.992 3.960 -0.000 0.000 0.218 103 G C 0.795 175.694 174.900 -0.002 0.000 1.124 103 G CA 0.175 45.274 45.100 -0.002 0.000 0.776 103 G HN 0.395 nan 8.290 nan 0.000 0.547 104 L N 1.565 122.787 121.223 -0.001 0.000 2.418 104 L HA 0.486 4.826 4.340 -0.000 0.000 0.265 104 L C 0.241 177.111 176.870 -0.001 0.000 1.143 104 L CA -0.642 54.198 54.840 -0.001 0.000 0.809 104 L CB 1.483 43.541 42.059 -0.001 0.000 1.124 104 L HN 0.148 nan 8.230 nan 0.000 0.456 105 S N 3.480 119.180 115.700 -0.000 0.000 2.454 105 S HA 0.729 5.199 4.470 -0.000 0.000 0.306 105 S C 0.072 174.672 174.600 -0.000 0.000 1.100 105 S CA -0.555 57.645 58.200 -0.000 0.000 1.087 105 S CB 1.665 64.865 63.200 -0.000 0.000 1.019 105 S HN 0.932 nan 8.310 nan 0.000 0.480 106 A N 0.000 122.820 122.820 -0.000 0.000 2.254 106 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 106 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486