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 2wdk_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 0.005 0.000 0.921 8 R CB 0.000 30.303 30.300 0.005 0.000 0.687 9 N N 0.309 119.013 118.700 0.007 0.000 3.975 9 N HA -0.204 4.536 4.740 0.000 0.000 0.313 9 N C -1.573 173.942 175.510 0.009 0.000 2.165 9 N CA 0.811 53.867 53.050 0.010 0.000 3.027 9 N CB -0.160 38.332 38.487 0.009 0.000 0.322 9 N HN 0.391 nan 8.380 nan 0.000 0.812 10 L N 1.108 122.338 121.223 0.012 0.000 2.404 10 L HA 0.401 4.741 4.340 0.000 0.000 0.272 10 L C 0.494 177.373 176.870 0.015 0.000 0.980 10 L CA -0.235 54.612 54.840 0.011 0.000 0.836 10 L CB 1.815 43.879 42.059 0.009 0.000 1.238 10 L HN 0.462 nan 8.230 nan 0.000 0.408 11 S N 3.617 119.325 115.700 0.013 0.000 3.054 11 S HA 0.116 4.586 4.470 0.000 0.000 0.243 11 S C 1.416 176.027 174.600 0.018 0.000 1.013 11 S CA 0.627 58.836 58.200 0.015 0.000 1.119 11 S CB -0.299 62.908 63.200 0.011 0.000 0.838 11 S HN 0.789 nan 8.310 nan 0.000 0.505 12 A N 0.969 123.801 122.820 0.020 0.000 2.220 12 A HA 0.209 4.529 4.320 0.000 0.000 0.211 12 A C 1.737 179.343 177.584 0.037 0.000 1.176 12 A CA 0.021 52.071 52.037 0.022 0.000 0.834 12 A CB -0.283 18.726 19.000 0.015 0.000 0.868 12 A HN 0.560 nan 8.150 nan 0.000 0.488 13 L N -1.187 120.063 121.223 0.045 0.000 2.549 13 L HA 0.091 4.431 4.340 0.000 0.000 0.229 13 L C 1.682 178.606 176.870 0.089 0.000 1.158 13 L CA 2.099 56.989 54.840 0.083 0.000 0.842 13 L CB -1.007 41.100 42.059 0.080 0.000 0.952 13 L HN 0.303 nan 8.230 nan 0.000 0.452 14 K N -0.043 120.388 120.400 0.051 0.000 2.147 14 K HA -0.130 4.190 4.320 0.000 0.000 0.205 14 K C 2.176 178.803 176.600 0.044 0.000 1.049 14 K CA 0.739 57.046 56.287 0.034 0.000 0.936 14 K CB -0.013 32.500 32.500 0.021 0.000 0.722 14 K HN 0.268 nan 8.250 nan 0.000 0.446 15 R N -0.173 120.362 120.500 0.058 0.000 2.115 15 R HA -0.126 4.214 4.340 0.000 0.000 0.230 15 R C 2.124 178.490 176.300 0.111 0.000 1.111 15 R CA 1.370 57.508 56.100 0.062 0.000 0.976 15 R CB -0.605 29.724 30.300 0.048 0.000 0.870 15 R HN 0.569 nan 8.270 nan 0.000 0.445 16 H N 0.609 119.680 119.070 0.002 0.000 2.276 16 H HA -0.046 4.510 4.556 0.000 0.000 0.301 16 H C 1.995 177.325 175.328 0.002 0.000 1.073 16 H CA 1.402 57.452 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 0.355 120.810 120.500 -0.076 0.000 2.133 17 R HA -0.233 4.107 4.340 0.000 0.000 0.245 17 R C 2.688 178.946 176.300 -0.070 0.000 1.137 17 R CA 2.240 58.251 56.100 -0.149 0.000 0.947 17 R CB -0.354 29.898 30.300 -0.081 0.000 0.865 17 R HN 0.585 nan 8.270 nan 0.000 0.437 18 Q N -0.098 119.694 119.800 -0.013 0.000 1.975 18 Q HA -0.211 4.129 4.340 0.000 0.000 0.205 18 Q C 2.310 178.318 176.000 0.013 0.000 0.990 18 Q CA 1.888 57.693 55.803 0.002 0.000 0.845 18 Q CB -0.326 28.423 28.738 0.017 0.000 0.913 18 Q HN 0.254 nan 8.270 nan 0.000 0.420 19 S N 0.431 116.159 115.700 0.046 0.000 2.393 19 S HA -0.245 4.225 4.470 0.000 0.000 0.234 19 S C 1.887 176.516 174.600 0.048 0.000 1.064 19 S CA 1.526 59.768 58.200 0.069 0.000 1.088 19 S CB -0.387 62.901 63.200 0.145 0.000 0.939 19 S HN 0.295 nan 8.310 nan 0.000 0.448 20 L N 0.745 121.978 121.223 0.017 0.000 1.989 20 L HA -0.156 4.184 4.340 0.000 0.000 0.211 20 L C 2.659 179.523 176.870 -0.011 0.000 1.071 20 L CA 1.860 56.691 54.840 -0.015 0.000 0.749 20 L CB -0.439 41.560 42.059 -0.098 0.000 0.890 20 L HN 0.297 nan 8.230 nan 0.000 0.431 21 K N -0.591 119.799 120.400 -0.018 0.000 2.152 21 K HA -0.165 4.155 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 1.139 57.419 56.287 -0.011 0.000 0.933 21 K CB -0.119 32.374 32.500 -0.012 0.000 0.721 21 K HN 0.330 nan 8.250 nan 0.000 0.447 22 R N 0.550 121.055 120.500 0.008 0.000 2.055 22 R HA -0.076 4.264 4.340 0.000 0.000 0.228 22 R C 2.471 178.780 176.300 0.016 0.000 1.143 22 R CA 1.272 57.381 56.100 0.014 0.000 0.945 22 R CB -0.405 29.908 30.300 0.021 0.000 0.841 22 R HN 0.163 nan 8.270 nan 0.000 0.429 23 R N 1.086 121.598 120.500 0.021 0.000 2.117 23 R HA -0.154 4.186 4.340 0.000 0.000 0.243 23 R C 2.178 178.486 176.300 0.013 0.000 1.143 23 R CA 1.298 57.411 56.100 0.021 0.000 0.968 23 R CB -0.297 30.020 30.300 0.029 0.000 0.863 23 R HN 0.154 nan 8.270 nan 0.000 0.444 24 L N 1.330 122.558 121.223 0.009 0.000 2.017 24 L HA -0.156 4.184 4.340 0.000 0.000 0.208 24 L C 2.495 179.367 176.870 0.003 0.000 1.073 24 L CA 1.870 56.712 54.840 0.004 0.000 0.745 24 L CB -1.029 41.029 42.059 -0.001 0.000 0.894 24 L HN 0.333 nan 8.230 nan 0.000 0.432 25 R N 0.265 120.767 120.500 0.003 0.000 2.070 25 R HA -0.179 4.161 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 1.995 58.096 56.100 0.002 0.000 0.945 25 R CB -0.213 30.089 30.300 0.003 0.000 0.845 25 R HN 0.719 nan 8.270 nan 0.000 0.430 26 N N -0.172 118.532 118.700 0.006 0.000 2.459 26 N HA -0.137 4.603 4.740 0.000 0.000 0.181 26 N C 1.666 177.179 175.510 0.005 0.000 1.046 26 N CA 0.208 53.261 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 -0.005 nan 8.380 nan 0.000 0.444 27 K N 1.731 122.134 120.400 0.006 0.000 2.097 27 K HA 0.028 4.348 4.320 0.000 0.000 0.205 27 K C 1.895 178.497 176.600 0.003 0.000 1.050 27 K CA 1.079 57.369 56.287 0.005 0.000 0.938 27 K CB -0.347 32.157 32.500 0.007 0.000 0.718 27 K HN 0.255 nan 8.250 nan 0.000 0.442 28 A N 2.590 125.411 122.820 0.001 0.000 1.821 28 A HA -0.198 4.122 4.320 0.000 0.000 0.215 28 A C 1.897 179.480 177.584 -0.002 0.000 1.216 28 A CA 2.356 54.393 52.037 -0.001 0.000 0.615 28 A CB -0.808 18.192 19.000 -0.001 0.000 0.862 28 A HN 0.472 nan 8.150 nan 0.000 0.450 29 K N -1.131 119.267 120.400 -0.003 0.000 2.444 29 K HA -0.212 4.108 4.320 0.000 0.000 0.200 29 K C 1.702 178.298 176.600 -0.007 0.000 1.045 29 K CA 1.616 57.899 56.287 -0.006 0.000 0.934 29 K CB -0.097 32.397 32.500 -0.009 0.000 0.756 29 K HN 0.212 nan 8.250 nan 0.000 0.477 30 K N 1.738 122.135 120.400 -0.004 0.000 2.020 30 K HA -0.021 4.299 4.320 0.000 0.000 0.206 30 K C 2.342 178.941 176.600 -0.002 0.000 1.038 30 K CA 1.674 57.959 56.287 -0.003 0.000 0.947 30 K CB -0.493 32.008 32.500 0.001 0.000 0.744 30 K HN 0.313 nan 8.250 nan 0.000 0.442 31 S N 0.661 116.361 115.700 -0.001 0.000 2.440 31 S HA -0.137 4.333 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 1.317 59.517 58.200 -0.000 0.000 0.980 31 S CB -0.314 62.886 63.200 0.000 0.000 0.775 31 S HN 0.305 nan 8.310 nan 0.000 0.499 32 A N 1.901 124.719 122.820 -0.003 0.000 1.930 32 A HA 0.191 4.511 4.320 0.000 0.000 0.215 32 A C 2.176 179.757 177.584 -0.005 0.000 1.176 32 A CA 0.975 53.010 52.037 -0.004 0.000 0.632 32 A CB -0.506 18.491 19.000 -0.005 0.000 0.819 32 A HN 0.496 nan 8.150 nan 0.000 0.445 33 I N 0.429 120.996 120.570 -0.005 0.000 2.226 33 I HA -0.242 3.928 4.170 0.000 0.000 0.245 33 I C 2.201 178.316 176.117 -0.004 0.000 1.100 33 I CA 1.612 62.908 61.300 -0.006 0.000 1.374 33 I CB -1.216 36.779 38.000 -0.008 0.000 1.057 33 I HN 0.387 nan 8.210 nan 0.000 0.413 34 K N 0.707 121.105 120.400 -0.003 0.000 1.965 34 K HA -0.166 4.154 4.320 0.000 0.000 0.214 34 K C 2.032 178.631 176.600 -0.002 0.000 1.046 34 K CA 2.337 58.623 56.287 -0.002 0.000 0.944 34 K CB -0.746 31.753 32.500 -0.001 0.000 0.726 34 K HN 0.434 nan 8.250 nan 0.000 0.441 35 T N 0.968 115.521 114.554 -0.002 0.000 2.822 35 T HA -0.135 4.215 4.350 0.000 0.000 0.270 35 T C 1.806 176.505 174.700 -0.002 0.000 1.064 35 T CA 0.859 62.958 62.100 -0.002 0.000 1.131 35 T CB -0.178 68.689 68.868 -0.002 0.000 0.858 35 T HN 0.008 nan 8.240 nan 0.000 0.483 36 L N 0.856 122.077 121.223 -0.003 0.000 2.217 36 L HA 0.106 4.447 4.340 0.000 0.000 0.211 36 L C 2.426 179.294 176.870 -0.003 0.000 1.107 36 L CA 1.230 56.068 54.840 -0.003 0.000 0.783 36 L CB -1.002 41.054 42.059 -0.005 0.000 0.919 36 L HN 0.365 nan 8.230 nan 0.000 0.442 37 S N -0.391 115.308 115.700 -0.003 0.000 2.371 37 S HA -0.079 4.391 4.470 0.000 0.000 0.221 37 S C 1.766 176.365 174.600 -0.002 0.000 1.036 37 S CA 0.519 58.718 58.200 -0.002 0.000 0.965 37 S CB 0.126 63.325 63.200 -0.002 0.000 0.845 37 S HN 0.322 nan 8.310 nan 0.000 0.475 38 K N 1.586 121.985 120.400 -0.001 0.000 2.089 38 K HA -0.191 4.129 4.320 0.000 0.000 0.210 38 K C 2.160 178.759 176.600 -0.001 0.000 1.048 38 K CA 1.495 57.781 56.287 -0.001 0.000 0.926 38 K CB -0.127 32.373 32.500 -0.001 0.000 0.714 38 K HN 0.207 nan 8.250 nan 0.000 0.448 39 K N 0.375 120.774 120.400 -0.001 0.000 2.001 39 K HA -0.097 4.223 4.320 0.000 0.000 0.208 39 K C 2.209 178.808 176.600 -0.001 0.000 1.048 39 K CA 1.135 57.422 56.287 -0.001 0.000 0.932 39 K CB -0.130 32.369 32.500 -0.002 0.000 0.715 39 K HN 0.154 nan 8.250 nan 0.000 0.437 40 A N 2.184 125.002 122.820 -0.002 0.000 1.873 40 A HA -0.203 4.117 4.320 0.000 0.000 0.218 40 A C 2.161 179.744 177.584 -0.001 0.000 1.193 40 A CA 2.089 54.125 52.037 -0.002 0.000 0.629 40 A CB -1.016 17.983 19.000 -0.002 0.000 0.826 40 A HN 0.571 nan 8.150 nan 0.000 0.447 41 I N -2.664 117.905 120.570 -0.001 0.000 2.226 41 I HA -0.278 3.892 4.170 0.000 0.000 0.245 41 I C 2.369 178.486 176.117 -0.001 0.000 1.100 41 I CA 2.387 63.687 61.300 -0.001 0.000 1.374 41 I CB -0.810 37.190 38.000 -0.001 0.000 1.057 41 I HN 0.321 nan 8.210 nan 0.000 0.413 42 Q N 1.688 121.487 119.800 -0.001 0.000 2.217 42 Q HA -0.164 4.176 4.340 0.000 0.000 0.209 42 Q C 1.972 177.971 176.000 -0.001 0.000 0.988 42 Q CA 2.045 57.847 55.803 -0.001 0.000 0.878 42 Q CB -0.468 28.270 28.738 -0.001 0.000 0.909 42 Q HN 0.725 nan 8.270 nan 0.000 0.424 43 L N -1.145 120.078 121.223 -0.001 0.000 2.034 43 L HA 0.026 4.366 4.340 0.000 0.000 0.203 43 L C 2.360 179.230 176.870 -0.001 0.000 1.074 43 L CA 0.822 55.661 54.840 -0.001 0.000 0.748 43 L CB -0.962 41.097 42.059 -0.001 0.000 0.905 43 L HN 0.249 nan 8.230 nan 0.000 0.439 44 A N -0.517 122.302 122.820 -0.001 0.000 1.986 44 A HA -0.277 4.043 4.320 0.000 0.000 0.220 44 A C 2.276 179.860 177.584 -0.000 0.000 1.171 44 A CA 1.815 53.852 52.037 -0.001 0.000 0.640 44 A CB -0.526 18.473 19.000 -0.001 0.000 0.811 44 A HN 0.444 nan 8.150 nan 0.000 0.451 45 Q N -0.021 119.779 119.800 -0.000 0.000 1.969 45 Q HA -0.150 4.190 4.340 0.000 0.000 0.198 45 Q C 1.795 177.795 176.000 -0.000 0.000 0.978 45 Q CA 1.860 57.663 55.803 -0.000 0.000 0.830 45 Q CB -0.506 28.232 28.738 -0.000 0.000 0.896 45 Q HN 0.794 nan 8.270 nan 0.000 0.431 46 E N 0.094 120.294 120.200 -0.000 0.000 2.527 46 E HA -0.012 4.338 4.350 0.000 0.000 0.204 46 E C -0.286 176.314 176.600 -0.000 0.000 1.132 46 E CA 0.440 56.839 56.400 -0.000 0.000 0.905 46 E CB -0.746 28.954 29.700 -0.000 0.000 0.875 46 E HN 0.536 nan 8.360 nan 0.000 0.548 47 G N 2.087 110.887 108.800 -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 -0.119 174.781 174.900 -0.000 0.000 0.736 47 G CA 0.480 45.580 45.100 -0.000 0.000 1.073 47 G HN 0.135 nan 8.290 nan 0.000 0.308 48 K N 0.513 120.913 120.400 -0.001 0.000 1.932 48 K HA 0.942 5.263 4.320 0.000 0.000 0.262 48 K C 1.103 177.702 176.600 -0.001 0.000 0.987 48 K CA 0.222 56.508 56.287 -0.001 0.000 1.217 48 K CB 0.847 33.347 32.500 -0.001 0.000 2.659 48 K HN 1.081 nan 8.250 nan 0.000 0.982 49 A N 0.286 123.106 122.820 -0.001 0.000 1.905 49 A HA 0.101 4.421 4.320 0.000 0.000 0.173 49 A C 1.504 179.087 177.584 -0.001 0.000 1.379 49 A CA 0.712 52.749 52.037 -0.001 0.000 2.322 49 A CB -0.451 18.548 19.000 -0.001 0.000 2.641 49 A HN 0.572 nan 8.150 nan 0.000 1.109 50 E N 1.233 121.432 120.200 -0.001 0.000 2.028 50 E HA -0.225 4.125 4.350 0.000 0.000 0.191 50 E C 1.560 178.159 176.600 -0.001 0.000 0.988 50 E CA 1.685 58.085 56.400 -0.001 0.000 0.799 50 E CB -0.729 28.971 29.700 -0.001 0.000 0.755 50 E HN 0.736 nan 8.360 nan 0.000 0.447 51 E N 1.505 121.705 120.200 -0.001 0.000 2.097 51 E HA -0.291 4.059 4.350 0.000 0.000 0.196 51 E C 2.261 178.860 176.600 -0.002 0.000 1.000 51 E CA 1.281 57.680 56.400 -0.001 0.000 0.804 51 E CB -0.452 29.247 29.700 -0.001 0.000 0.740 51 E HN 0.362 nan 8.360 nan 0.000 0.454 52 A N 1.625 124.445 122.820 -0.001 0.000 1.948 52 A HA -0.158 4.162 4.320 0.000 0.000 0.220 52 A C 2.304 179.887 177.584 -0.002 0.000 1.177 52 A CA 1.645 53.681 52.037 -0.001 0.000 0.636 52 A CB -0.570 18.429 19.000 -0.001 0.000 0.815 52 A HN 0.294 nan 8.150 nan 0.000 0.449 53 L N -1.542 119.680 121.223 -0.002 0.000 2.200 53 L HA -0.028 4.312 4.340 0.000 0.000 0.200 53 L C 2.531 179.399 176.870 -0.002 0.000 1.072 53 L CA 1.178 56.017 54.840 -0.002 0.000 0.787 53 L CB -0.543 41.515 42.059 -0.002 0.000 0.957 53 L HN 0.395 nan 8.230 nan 0.000 0.459 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 2.043 178.641 176.600 -0.003 0.000 1.047 54 K CA 1.573 57.858 56.287 -0.002 0.000 0.927 54 K CB 0.049 32.548 32.500 -0.002 0.000 0.716 54 K HN 0.165 nan 8.250 nan 0.000 0.450 55 I N 1.211 121.779 120.570 -0.003 0.000 2.110 55 I HA -0.299 3.871 4.170 0.000 0.000 0.236 55 I C 2.652 178.767 176.117 -0.003 0.000 1.068 55 I CA 1.290 62.588 61.300 -0.003 0.000 1.333 55 I CB -1.180 36.819 38.000 -0.003 0.000 1.054 55 I HN 0.405 nan 8.210 nan 0.000 0.402 56 M N 0.740 120.339 119.600 -0.003 0.000 2.151 56 M HA -0.347 4.133 4.480 0.000 0.000 0.256 56 M C 2.557 178.854 176.300 -0.004 0.000 1.072 56 M CA 2.250 57.548 55.300 -0.003 0.000 1.090 56 M CB -0.363 32.236 32.600 -0.003 0.000 1.294 56 M HN 0.065 nan 8.290 nan 0.000 0.415 57 R N 0.210 120.707 120.500 -0.004 0.000 2.103 57 R HA -0.246 4.094 4.340 0.000 0.000 0.242 57 R C 2.190 178.487 176.300 -0.006 0.000 1.142 57 R CA 2.316 58.413 56.100 -0.004 0.000 0.960 57 R CB -0.273 30.025 30.300 -0.004 0.000 0.858 57 R HN 0.349 nan 8.270 nan 0.000 0.439 58 K N 0.178 120.575 120.400 -0.005 0.000 2.148 58 K HA -0.000 4.320 4.320 0.000 0.000 0.204 58 K C 1.623 178.218 176.600 -0.007 0.000 1.050 58 K CA 1.577 57.860 56.287 -0.006 0.000 0.942 58 K CB -0.230 32.267 32.500 -0.005 0.000 0.724 58 K HN 0.250 nan 8.250 nan 0.000 0.446 59 A N 0.942 123.758 122.820 -0.007 0.000 1.873 59 A HA -0.168 4.152 4.320 0.000 0.000 0.215 59 A C 2.184 179.762 177.584 -0.010 0.000 1.186 59 A CA 1.726 53.758 52.037 -0.008 0.000 0.616 59 A CB -0.766 18.231 19.000 -0.006 0.000 0.823 59 A HN 0.601 nan 8.150 nan 0.000 0.442 60 E N -0.153 120.041 120.200 -0.009 0.000 2.097 60 E HA -0.228 4.122 4.350 0.000 0.000 0.196 60 E C 2.175 178.766 176.600 -0.014 0.000 1.000 60 E CA 1.553 57.946 56.400 -0.011 0.000 0.804 60 E CB -0.197 29.498 29.700 -0.008 0.000 0.740 60 E HN 0.568 nan 8.360 nan 0.000 0.454 61 S N 0.040 115.733 115.700 -0.013 0.000 2.351 61 S HA -0.179 4.291 4.470 0.000 0.000 0.220 61 S C 2.070 176.659 174.600 -0.019 0.000 1.035 61 S CA 1.406 59.597 58.200 -0.015 0.000 1.031 61 S CB -0.444 62.748 63.200 -0.012 0.000 0.928 61 S HN 0.391 nan 8.310 nan 0.000 0.433 62 L N 0.929 122.142 121.223 -0.017 0.000 2.043 62 L HA -0.163 4.177 4.340 0.000 0.000 0.212 62 L C 2.393 179.248 176.870 -0.026 0.000 1.075 62 L CA 1.551 56.380 54.840 -0.019 0.000 0.752 62 L CB -0.509 41.541 42.059 -0.014 0.000 0.891 62 L HN 0.440 nan 8.230 nan 0.000 0.432 63 I N -0.286 120.269 120.570 -0.025 0.000 2.058 63 I HA -0.351 3.819 4.170 0.000 0.000 0.235 63 I C 2.077 178.165 176.117 -0.049 0.000 1.053 63 I CA 1.858 63.139 61.300 -0.031 0.000 1.313 63 I CB -0.548 37.438 38.000 -0.023 0.000 1.039 63 I HN 0.252 nan 8.210 nan 0.000 0.396 64 D N 1.072 121.444 120.400 -0.045 0.000 2.133 64 D HA -0.213 4.427 4.640 0.000 0.000 0.192 64 D C 2.148 178.403 176.300 -0.075 0.000 1.001 64 D CA 1.224 55.189 54.000 -0.059 0.000 0.844 64 D CB -0.191 40.586 40.800 -0.039 0.000 0.944 64 D HN 0.132 nan 8.370 nan 0.000 0.447 65 K N 0.301 120.669 120.400 -0.053 0.000 2.127 65 K HA -0.140 4.180 4.320 0.000 0.000 0.208 65 K C 2.007 178.567 176.600 -0.066 0.000 1.047 65 K CA 1.204 57.462 56.287 -0.049 0.000 0.927 65 K CB -0.461 32.020 32.500 -0.033 0.000 0.716 65 K HN 0.210 nan 8.250 nan 0.000 0.450 66 A N 0.870 123.645 122.820 -0.074 0.000 2.014 66 A HA 0.043 4.363 4.320 0.000 0.000 0.218 66 A C 2.309 179.798 177.584 -0.159 0.000 1.163 66 A CA 1.497 53.485 52.037 -0.082 0.000 0.652 66 A CB -0.306 18.659 19.000 -0.058 0.000 0.808 66 A HN 0.288 nan 8.150 nan 0.000 0.449 67 A N 0.169 122.842 122.820 -0.245 0.000 2.015 67 A HA -0.083 4.237 4.320 0.000 0.000 0.219 67 A C 2.008 179.232 177.584 -0.601 0.000 1.163 67 A CA 1.459 53.149 52.037 -0.578 0.000 0.646 67 A CB -0.337 18.389 19.000 -0.458 0.000 0.806 67 A HN 0.538 nan 8.150 nan 0.000 0.448 68 K N -0.124 120.134 120.400 -0.237 0.000 2.063 68 K HA -0.070 4.250 4.320 0.000 0.000 0.208 68 K C 1.463 178.044 176.600 -0.031 0.000 1.048 68 K CA 0.939 57.169 56.287 -0.096 0.000 0.928 68 K CB -0.339 32.132 32.500 -0.049 0.000 0.713 68 K HN 0.460 nan 8.250 nan 0.000 0.442 69 G N -0.052 108.722 108.800 -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 0.242 175.198 174.900 0.094 0.000 1.416 69 G CA -0.505 44.608 45.100 0.022 0.000 1.052 69 G HN 0.059 nan 8.290 nan 0.000 0.542 70 S N -0.534 115.219 115.700 0.087 0.000 2.597 70 S HA 0.147 4.617 4.470 0.000 0.000 0.224 70 S C 1.466 176.120 174.600 0.089 0.000 0.955 70 S CA 0.013 58.282 58.200 0.114 0.000 0.933 70 S CB 0.106 63.347 63.200 0.068 0.000 0.788 70 S HN 0.536 nan 8.310 nan 0.000 0.488 71 T N 2.584 117.172 114.554 0.056 0.000 4.593 71 T HA 0.241 4.591 4.350 0.000 0.000 0.208 71 T C 0.866 175.595 174.700 0.048 0.000 0.748 71 T CA -0.079 62.041 62.100 0.034 0.000 2.311 71 T CB -0.245 68.627 68.868 0.006 0.000 1.788 71 T HN 0.157 nan 8.240 nan 0.000 0.291 72 L N 0.776 122.008 121.223 0.015 0.000 2.476 72 L HA 0.278 4.618 4.340 0.000 0.000 0.264 72 L C 0.656 177.554 176.870 0.046 0.000 1.224 72 L CA 0.064 54.919 54.840 0.025 0.000 0.821 72 L CB 0.045 42.099 42.059 -0.008 0.000 1.101 72 L HN 0.585 nan 8.230 nan 0.000 0.488 73 H N -0.330 118.741 119.070 0.002 0.000 3.082 73 H HA 0.193 4.749 4.556 0.000 0.000 0.255 73 H C -0.465 174.864 175.328 0.002 0.000 1.540 73 H CA -0.561 55.488 56.048 0.002 0.000 1.202 73 H CB 0.802 30.565 29.762 0.002 0.000 1.918 73 H HN 0.394 nan 8.280 nan 0.000 0.744 74 K N -0.342 120.275 120.400 0.362 0.000 2.179 74 K HA -0.242 4.078 4.320 0.000 0.000 0.144 74 K C 1.174 177.841 176.600 0.111 0.000 1.469 74 K CA 1.525 57.899 56.287 0.144 0.000 0.623 74 K CB -1.432 31.102 32.500 0.057 0.000 0.552 74 K HN 0.748 nan 8.250 nan 0.000 0.958 75 N N 1.100 119.836 118.700 0.060 0.000 2.188 75 N HA -0.085 4.655 4.740 0.000 0.000 0.184 75 N C 1.808 177.339 175.510 0.035 0.000 1.018 75 N CA 1.372 54.447 53.050 0.040 0.000 0.858 75 N CB -0.272 38.230 38.487 0.026 0.000 0.989 75 N HN 0.590 nan 8.380 nan 0.000 0.426 76 A N 1.856 124.699 122.820 0.038 0.000 1.927 76 A HA -0.185 4.135 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 2.212 54.266 52.037 0.029 0.000 0.639 76 A CB -0.954 18.065 19.000 0.033 0.000 0.820 76 A HN 0.360 nan 8.150 nan 0.000 0.451 77 A N -0.693 122.143 122.820 0.026 0.000 1.948 77 A HA 0.073 4.393 4.320 0.000 0.000 0.220 77 A C 2.416 180.000 177.584 -0.000 0.000 1.177 77 A CA 2.430 54.467 52.037 -0.000 0.000 0.636 77 A CB -0.810 18.177 19.000 -0.022 0.000 0.815 77 A HN 1.210 nan 8.150 nan 0.000 0.449 78 A N -1.179 121.647 122.820 0.011 0.000 1.984 78 A HA 0.080 4.400 4.320 0.000 0.000 0.214 78 A C 2.140 179.729 177.584 0.007 0.000 1.173 78 A CA 1.032 53.074 52.037 0.008 0.000 0.673 78 A CB -0.373 18.635 19.000 0.013 0.000 0.830 78 A HN 0.497 nan 8.150 nan 0.000 0.453 79 R N -0.263 120.243 120.500 0.010 0.000 2.105 79 R HA -0.151 4.189 4.340 0.000 0.000 0.239 79 R C 2.202 178.505 176.300 0.005 0.000 1.135 79 R CA 1.331 57.436 56.100 0.008 0.000 0.967 79 R CB -0.144 30.162 30.300 0.010 0.000 0.861 79 R HN 0.343 nan 8.270 nan 0.000 0.442 80 R N 0.802 121.304 120.500 0.004 0.000 2.070 80 R HA -0.109 4.231 4.340 0.000 0.000 0.233 80 R C 2.165 178.464 176.300 -0.001 0.000 1.137 80 R CA 1.616 57.716 56.100 0.001 0.000 0.945 80 R CB -0.490 29.809 30.300 -0.002 0.000 0.845 80 R HN 0.299 nan 8.270 nan 0.000 0.430 81 K N 1.038 121.437 120.400 -0.002 0.000 1.985 81 K HA -0.097 4.223 4.320 0.000 0.000 0.210 81 K C 2.198 178.797 176.600 -0.000 0.000 1.047 81 K CA 1.912 58.197 56.287 -0.002 0.000 0.932 81 K CB -0.385 32.113 32.500 -0.003 0.000 0.716 81 K HN 0.226 nan 8.250 nan 0.000 0.439 82 S N 1.082 116.783 115.700 0.001 0.000 2.441 82 S HA -0.198 4.272 4.470 0.000 0.000 0.242 82 S C 1.903 176.505 174.600 0.002 0.000 1.018 82 S CA 1.173 59.374 58.200 0.002 0.000 0.988 82 S CB -0.255 62.947 63.200 0.004 0.000 0.778 82 S HN 0.246 nan 8.310 nan 0.000 0.498 83 R N -0.281 120.220 120.500 0.002 0.000 2.056 83 R HA 0.311 4.651 4.340 0.000 0.000 0.215 83 R C 2.415 178.715 176.300 0.001 0.000 1.205 83 R CA 0.483 56.583 56.100 0.001 0.000 1.020 83 R CB -0.763 29.538 30.300 0.002 0.000 0.911 83 R HN 0.270 nan 8.270 nan 0.000 0.451 84 L N 2.403 123.626 121.223 -0.000 0.000 1.965 84 L HA -0.278 4.062 4.340 0.000 0.000 0.226 84 L C 2.357 179.227 176.870 -0.001 0.000 1.083 84 L CA 2.444 57.284 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 0.350 nan 8.230 nan 0.000 0.439 85 M N -1.369 118.230 119.600 -0.001 0.000 2.213 85 M HA -0.222 4.258 4.480 0.000 0.000 0.263 85 M C 2.290 178.590 176.300 -0.000 0.000 1.062 85 M CA 1.822 57.121 55.300 -0.001 0.000 1.105 85 M CB -0.797 31.802 32.600 -0.001 0.000 1.385 85 M HN 0.136 nan 8.290 nan 0.000 0.417 86 R N 0.842 121.342 120.500 0.000 0.000 2.105 86 R HA -0.164 4.177 4.340 0.000 0.000 0.239 86 R C 2.253 178.553 176.300 0.000 0.000 1.135 86 R CA 1.928 58.028 56.100 0.000 0.000 0.967 86 R CB -0.126 30.174 30.300 0.001 0.000 0.861 86 R HN 0.325 nan 8.270 nan 0.000 0.442 87 K N -0.019 120.381 120.400 0.000 0.000 2.031 87 K HA -0.045 4.275 4.320 0.000 0.000 0.205 87 K C 1.772 178.371 176.600 -0.000 0.000 1.049 87 K CA 1.177 57.464 56.287 0.000 0.000 0.939 87 K CB -0.364 32.136 32.500 0.000 0.000 0.717 87 K HN -0.033 nan 8.250 nan 0.000 0.438 88 V N 1.322 121.236 119.914 -0.000 0.000 2.282 88 V HA -0.298 3.822 4.120 0.000 0.000 0.249 88 V C 2.594 178.688 176.094 -0.000 0.000 1.057 88 V CA 2.355 64.655 62.300 -0.001 0.000 1.032 88 V CB -0.518 31.304 31.823 -0.001 0.000 0.645 88 V HN 0.414 nan 8.190 nan 0.000 0.447 89 R N -0.084 120.416 120.500 -0.000 0.000 2.081 89 R HA -0.162 4.178 4.340 0.000 0.000 0.235 89 R C 1.771 178.071 176.300 -0.000 0.000 1.131 89 R CA 1.462 57.562 56.100 -0.000 0.000 0.960 89 R CB -0.135 30.165 30.300 -0.000 0.000 0.856 89 R HN 0.585 nan 8.270 nan 0.000 0.436 90 Q N 0.086 119.886 119.800 0.000 0.000 2.292 90 Q HA 0.094 4.434 4.340 0.000 0.000 0.247 90 Q C 0.488 176.488 176.000 0.000 0.000 0.911 90 Q CA 0.047 55.850 55.803 0.000 0.000 0.948 90 Q CB 0.495 29.233 28.738 0.000 0.000 1.093 90 Q HN 0.401 nan 8.270 nan 0.000 0.428 91 L N -2.350 118.873 121.223 -0.000 0.000 2.195 91 L HA 0.046 4.386 4.340 0.000 0.000 0.222 91 L C 1.202 178.072 176.870 -0.000 0.000 1.132 91 L CA 0.042 54.882 54.840 -0.000 0.000 1.159 91 L CB 0.182 42.240 42.059 -0.000 0.000 2.382 91 L HN 0.175 nan 8.230 nan 0.000 0.523 92 L N 1.858 123.081 121.223 -0.000 0.000 2.622 92 L HA -0.054 4.286 4.340 0.000 0.000 0.233 92 L C 2.162 179.031 176.870 -0.000 0.000 1.156 92 L CA 0.582 55.422 54.840 -0.000 0.000 0.866 92 L CB -0.204 41.855 42.059 -0.000 0.000 0.980 92 L HN 0.398 nan 8.230 nan 0.000 0.448 93 E N 0.996 121.196 120.200 -0.000 0.000 2.489 93 E HA -0.040 4.310 4.350 0.000 0.000 0.193 93 E C 0.951 177.551 176.600 -0.000 0.000 1.057 93 E CA 0.369 56.769 56.400 -0.000 0.000 0.866 93 E CB 0.213 29.913 29.700 0.000 0.000 0.916 93 E HN 0.229 nan 8.360 nan 0.000 0.500 94 A N 1.425 124.245 122.820 -0.000 0.000 3.074 94 A HA 0.542 4.862 4.320 0.000 0.000 0.251 94 A C 0.623 178.207 177.584 -0.000 0.000 1.695 94 A CA 0.364 52.401 52.037 -0.000 0.000 1.343 94 A CB -1.207 17.793 19.000 -0.000 0.000 1.078 94 A HN 0.741 nan 8.150 nan 0.000 0.644 95 A N -1.295 121.525 122.820 -0.000 0.000 2.331 95 A HA 0.223 4.543 4.320 0.000 0.000 0.274 95 A C 1.145 178.729 177.584 -0.000 0.000 1.395 95 A CA 0.954 52.991 52.037 -0.000 0.000 0.721 95 A CB -1.291 17.709 19.000 -0.000 0.000 1.160 95 A HN 2.230 nan 8.150 nan 0.000 0.345 96 G N -0.608 108.192 108.800 -0.000 0.000 4.109 96 G HA2 0.690 4.650 3.960 0.000 0.000 0.191 96 G HA3 0.690 4.650 3.960 0.000 0.000 0.191 96 G C 0.696 175.596 174.900 -0.000 0.000 1.163 96 G CA 1.829 46.928 45.100 -0.000 0.000 0.953 96 G HN 2.909 nan 8.290 nan 0.000 0.502 97 A N 0.238 123.058 122.820 -0.000 0.000 2.435 97 A HA 0.155 4.475 4.320 0.000 0.000 0.686 97 A C -1.777 175.807 177.584 -0.000 0.000 0.139 97 A CA 0.544 52.581 52.037 -0.000 0.000 0.032 97 A CB -1.098 17.902 19.000 -0.000 0.000 3.974 97 A HN 0.645 nan 8.150 nan 0.000 0.548 98 P HA 0.166 nan 4.420 nan 0.000 0.246 98 P C 0.469 177.769 177.300 -0.001 0.000 1.675 98 P CA 0.235 63.335 63.100 -0.000 0.000 0.908 98 P CB -0.560 31.140 31.700 -0.000 0.000 1.890 99 L N 0.174 121.397 121.223 -0.000 0.000 2.949 99 L HA 0.043 4.383 4.340 0.000 0.000 0.263 99 L C 0.466 177.336 176.870 -0.001 0.000 1.190 99 L CA 0.458 55.297 54.840 -0.000 0.000 1.022 99 L CB -0.886 41.173 42.059 -0.000 0.000 1.313 99 L HN 0.105 nan 8.230 nan 0.000 0.413 100 I N -1.261 119.309 120.570 -0.001 0.000 2.722 100 I HA 0.316 4.486 4.170 0.000 0.000 0.295 100 I C 0.739 176.856 176.117 -0.001 0.000 1.161 100 I CA -0.325 60.975 61.300 -0.001 0.000 1.032 100 I CB 1.803 39.803 38.000 -0.001 0.000 1.244 100 I HN -0.142 nan 8.210 nan 0.000 0.421 101 G N 3.616 112.415 108.800 -0.001 0.000 2.690 101 G HA2 0.495 4.455 3.960 0.000 0.000 0.294 101 G HA3 0.495 4.455 3.960 0.000 0.000 0.294 101 G C 0.173 175.072 174.900 -0.001 0.000 0.793 101 G CA 0.084 45.183 45.100 -0.001 0.000 1.818 101 G HN 0.867 nan 8.290 nan 0.000 0.515 102 G N 0.662 109.461 108.800 -0.001 0.000 3.075 102 G HA2 0.511 4.471 3.960 0.000 0.000 0.253 102 G HA3 0.511 4.471 3.960 0.000 0.000 0.253 102 G C 1.107 176.006 174.900 -0.002 0.000 1.353 102 G CA 0.020 45.119 45.100 -0.002 0.000 1.051 102 G HN 0.554 nan 8.290 nan 0.000 0.553 103 G N -1.070 107.729 108.800 -0.002 0.000 2.509 103 G HA2 0.038 3.998 3.960 0.000 0.000 0.218 103 G HA3 0.038 3.998 3.960 0.000 0.000 0.218 103 G C 0.794 175.693 174.900 -0.002 0.000 1.124 103 G CA 0.166 45.264 45.100 -0.002 0.000 0.776 103 G HN 0.396 nan 8.290 nan 0.000 0.547 104 L N 1.571 122.793 121.223 -0.001 0.000 2.418 104 L HA 0.487 4.827 4.340 0.000 0.000 0.265 104 L C 0.235 177.104 176.870 -0.001 0.000 1.143 104 L CA -0.640 54.200 54.840 -0.001 0.000 0.809 104 L CB 1.477 43.536 42.059 -0.001 0.000 1.124 104 L HN 0.148 nan 8.230 nan 0.000 0.456 105 S N 3.460 119.160 115.700 -0.000 0.000 2.472 105 S HA 0.730 5.200 4.470 0.000 0.000 0.303 105 S C 0.066 174.665 174.600 -0.000 0.000 1.099 105 S CA -0.556 57.644 58.200 -0.000 0.000 1.077 105 S CB 1.666 64.866 63.200 -0.000 0.000 1.031 105 S HN 0.933 nan 8.310 nan 0.000 0.487 106 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