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 2xuy_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 0.000 176.300 176.300 0.000 0.000 0.893 8 R CA 0.000 56.100 56.100 0.000 0.000 0.921 8 R CB 0.000 30.300 30.300 0.001 0.000 0.687 9 N N 0.128 118.829 118.700 0.001 0.000 2.571 9 N HA 0.529 5.269 4.740 0.000 0.000 0.273 9 N C -1.645 173.866 175.510 0.001 0.000 1.340 9 N CA -0.575 52.476 53.050 0.001 0.000 0.789 9 N CB 2.497 40.986 38.487 0.004 0.000 1.514 9 N HN -0.041 nan 8.380 nan 0.000 0.499 10 L N 0.643 121.867 121.223 0.001 0.000 2.516 10 L HA 0.337 4.677 4.340 0.000 0.000 0.267 10 L C -0.619 176.254 176.870 0.005 0.000 0.957 10 L CA -0.202 54.639 54.840 0.002 0.000 0.860 10 L CB 1.755 43.813 42.059 -0.002 0.000 1.265 10 L HN 0.464 nan 8.230 nan 0.000 0.403 11 S N 4.075 119.779 115.700 0.007 0.000 4.117 11 S HA 0.363 4.833 4.470 0.000 0.000 0.191 11 S C 0.979 175.587 174.600 0.014 0.000 1.308 11 S CA 0.455 58.662 58.200 0.012 0.000 0.906 11 S CB -0.069 63.138 63.200 0.011 0.000 1.565 11 S HN 0.708 nan 8.310 nan 0.000 0.439 12 A N 1.264 124.092 122.820 0.014 0.000 2.469 12 A HA 0.305 4.625 4.320 0.000 0.000 0.245 12 A C 1.295 178.897 177.584 0.031 0.000 1.221 12 A CA -0.146 51.901 52.037 0.016 0.000 0.946 12 A CB -0.050 18.952 19.000 0.004 0.000 1.049 12 A HN 0.573 nan 8.150 nan 0.000 0.529 13 L N 0.046 121.292 121.223 0.039 0.000 2.275 13 L HA 0.051 4.391 4.340 0.000 0.000 0.215 13 L C 2.011 178.938 176.870 0.097 0.000 1.119 13 L CA 1.759 56.648 54.840 0.080 0.000 0.790 13 L CB -0.854 41.247 42.059 0.070 0.000 0.919 13 L HN 0.386 nan 8.230 nan 0.000 0.443 14 K N 0.123 120.556 120.400 0.056 0.000 2.209 14 K HA -0.137 4.183 4.320 0.000 0.000 0.204 14 K C 2.167 178.796 176.600 0.049 0.000 1.048 14 K CA 0.733 57.045 56.287 0.042 0.000 0.940 14 K CB 0.099 32.615 32.500 0.027 0.000 0.729 14 K HN 0.171 nan 8.250 nan 0.000 0.451 15 R N -0.344 120.191 120.500 0.059 0.000 2.115 15 R HA -0.098 4.242 4.340 0.000 0.000 0.226 15 R C 2.063 178.437 176.300 0.124 0.000 1.100 15 R CA 1.197 57.338 56.100 0.068 0.000 0.980 15 R CB -0.668 29.662 30.300 0.050 0.000 0.875 15 R HN 0.544 nan 8.270 nan 0.000 0.445 16 H N 0.367 119.439 119.070 0.002 0.000 2.307 16 H HA 0.008 4.564 4.556 0.000 0.000 0.303 16 H C 2.056 177.385 175.328 0.002 0.000 1.073 16 H CA 1.121 57.170 56.048 0.002 0.000 1.338 16 H CB 0.342 30.105 29.762 0.002 0.000 1.389 16 H HN 0.022 nan 8.280 nan 0.000 0.503 17 R N 0.318 120.836 120.500 0.031 0.000 2.112 17 R HA -0.216 4.124 4.340 0.000 0.000 0.242 17 R C 2.678 178.942 176.300 -0.060 0.000 1.137 17 R CA 2.386 58.447 56.100 -0.064 0.000 0.944 17 R CB -0.127 30.164 30.300 -0.015 0.000 0.857 17 R HN 0.573 nan 8.270 nan 0.000 0.435 18 Q N -0.587 119.209 119.800 -0.007 0.000 2.020 18 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 18 Q C 2.227 178.223 176.000 -0.006 0.000 0.982 18 Q CA 1.721 57.522 55.803 -0.003 0.000 0.838 18 Q CB -0.331 28.416 28.738 0.015 0.000 0.899 18 Q HN 0.243 nan 8.270 nan 0.000 0.423 19 S N 0.680 116.395 115.700 0.025 0.000 2.381 19 S HA -0.218 4.252 4.470 0.000 0.000 0.230 19 S C 1.908 176.507 174.600 -0.003 0.000 1.052 19 S CA 1.338 59.567 58.200 0.048 0.000 1.068 19 S CB -0.308 62.992 63.200 0.167 0.000 0.918 19 S HN 0.293 nan 8.310 nan 0.000 0.448 20 L N 0.666 121.834 121.223 -0.092 0.000 2.005 20 L HA -0.117 4.223 4.340 0.000 0.000 0.207 20 L C 2.748 179.580 176.870 -0.063 0.000 1.072 20 L CA 1.620 56.393 54.840 -0.112 0.000 0.744 20 L CB -0.575 41.356 42.059 -0.212 0.000 0.895 20 L HN 0.279 nan 8.230 nan 0.000 0.433 21 K N 0.140 120.505 120.400 -0.058 0.000 1.988 21 K HA -0.245 4.075 4.320 0.000 0.000 0.221 21 K C 2.161 178.746 176.600 -0.024 0.000 1.053 21 K CA 1.934 58.199 56.287 -0.037 0.000 0.959 21 K CB -0.334 32.148 32.500 -0.029 0.000 0.728 21 K HN 0.247 nan 8.250 nan 0.000 0.447 22 R N 0.532 121.023 120.500 -0.015 0.000 2.143 22 R HA -0.266 4.074 4.340 0.000 0.000 0.239 22 R C 2.503 178.796 176.300 -0.011 0.000 1.126 22 R CA 2.165 58.259 56.100 -0.009 0.000 0.927 22 R CB -0.767 29.533 30.300 -0.000 0.000 0.860 22 R HN 0.314 nan 8.270 nan 0.000 0.433 23 R N 0.912 121.407 120.500 -0.008 0.000 2.159 23 R HA -0.215 4.125 4.340 0.000 0.000 0.249 23 R C 2.264 178.557 176.300 -0.012 0.000 1.136 23 R CA 2.000 58.096 56.100 -0.007 0.000 0.951 23 R CB -0.564 29.733 30.300 -0.005 0.000 0.876 23 R HN 0.256 nan 8.270 nan 0.000 0.440 24 L N 1.155 122.367 121.223 -0.017 0.000 2.079 24 L HA -0.172 4.168 4.340 0.000 0.000 0.210 24 L C 2.466 179.326 176.870 -0.016 0.000 1.081 24 L CA 1.946 56.775 54.840 -0.018 0.000 0.752 24 L CB -0.947 41.098 42.059 -0.024 0.000 0.896 24 L HN 0.397 nan 8.230 nan 0.000 0.433 25 R N 0.587 121.077 120.500 -0.016 0.000 2.104 25 R HA -0.173 4.167 4.340 0.000 0.000 0.219 25 R C 2.024 178.314 176.300 -0.017 0.000 1.150 25 R CA 1.906 57.997 56.100 -0.016 0.000 0.900 25 R CB -0.467 29.824 30.300 -0.016 0.000 0.804 25 R HN 0.649 nan 8.270 nan 0.000 0.448 26 N N 0.587 119.276 118.700 -0.019 0.000 2.247 26 N HA -0.241 4.499 4.740 0.000 0.000 0.189 26 N C 1.647 177.146 175.510 -0.018 0.000 1.009 26 N CA 0.700 53.736 53.050 -0.023 0.000 0.872 26 N CB -0.242 38.228 38.487 -0.028 0.000 0.980 26 N HN 0.152 nan 8.380 nan 0.000 0.436 27 K N 1.347 121.738 120.400 -0.014 0.000 2.074 27 K HA -0.110 4.210 4.320 0.000 0.000 0.209 27 K C 1.947 178.540 176.600 -0.012 0.000 1.048 27 K CA 1.707 57.987 56.287 -0.011 0.000 0.926 27 K CB -0.268 32.226 32.500 -0.010 0.000 0.713 27 K HN 0.385 nan 8.250 nan 0.000 0.444 28 A N 1.638 124.450 122.820 -0.013 0.000 1.887 28 A HA -0.082 4.238 4.320 0.000 0.000 0.212 28 A C 1.850 179.427 177.584 -0.013 0.000 1.198 28 A CA 1.159 53.189 52.037 -0.012 0.000 0.628 28 A CB -0.323 18.670 19.000 -0.012 0.000 0.847 28 A HN 0.446 nan 8.150 nan 0.000 0.449 29 K N -0.107 120.283 120.400 -0.016 0.000 2.360 29 K HA -0.186 4.134 4.320 0.000 0.000 0.201 29 K C 1.683 178.272 176.600 -0.017 0.000 1.046 29 K CA 1.623 57.900 56.287 -0.017 0.000 0.940 29 K CB -0.118 32.368 32.500 -0.022 0.000 0.748 29 K HN 0.249 nan 8.250 nan 0.000 0.465 30 K N 2.175 122.565 120.400 -0.017 0.000 1.974 30 K HA -0.083 4.237 4.320 0.000 0.000 0.211 30 K C 2.214 178.807 176.600 -0.011 0.000 1.039 30 K CA 2.030 58.308 56.287 -0.015 0.000 0.947 30 K CB -0.505 31.986 32.500 -0.014 0.000 0.735 30 K HN 0.251 nan 8.250 nan 0.000 0.441 31 S N 0.099 115.793 115.700 -0.010 0.000 2.465 31 S HA -0.129 4.341 4.470 0.000 0.000 0.241 31 S C 2.007 176.602 174.600 -0.007 0.000 1.000 31 S CA 1.013 59.209 58.200 -0.007 0.000 0.964 31 S CB -0.550 62.646 63.200 -0.007 0.000 0.763 31 S HN 0.379 nan 8.310 nan 0.000 0.512 32 A N 2.511 125.325 122.820 -0.009 0.000 1.840 32 A HA 0.216 4.536 4.320 0.000 0.000 0.214 32 A C 2.197 179.776 177.584 -0.008 0.000 1.198 32 A CA 1.178 53.210 52.037 -0.008 0.000 0.608 32 A CB -0.825 18.169 19.000 -0.010 0.000 0.839 32 A HN 0.517 nan 8.150 nan 0.000 0.443 33 I N -0.200 120.365 120.570 -0.009 0.000 2.335 33 I HA -0.306 3.864 4.170 0.000 0.000 0.251 33 I C 2.400 178.513 176.117 -0.007 0.000 1.129 33 I CA 1.513 62.808 61.300 -0.009 0.000 1.402 33 I CB -0.421 37.572 38.000 -0.011 0.000 1.069 33 I HN 0.378 nan 8.210 nan 0.000 0.424 34 K N 0.667 121.063 120.400 -0.007 0.000 1.967 34 K HA -0.155 4.165 4.320 0.000 0.000 0.212 34 K C 2.206 178.804 176.600 -0.004 0.000 1.044 34 K CA 2.282 58.566 56.287 -0.005 0.000 0.942 34 K CB -0.680 31.817 32.500 -0.005 0.000 0.726 34 K HN 0.410 nan 8.250 nan 0.000 0.440 35 T N 1.943 116.494 114.554 -0.004 0.000 2.620 35 T HA -0.237 4.113 4.350 0.000 0.000 0.267 35 T C 1.890 176.588 174.700 -0.004 0.000 1.044 35 T CA 1.288 63.386 62.100 -0.004 0.000 1.161 35 T CB -0.645 68.220 68.868 -0.004 0.000 0.862 35 T HN 0.062 nan 8.240 nan 0.000 0.438 36 L N 1.391 122.612 121.223 -0.004 0.000 1.955 36 L HA -0.134 4.206 4.340 0.000 0.000 0.213 36 L C 2.720 179.588 176.870 -0.003 0.000 1.072 36 L CA 2.468 57.305 54.840 -0.004 0.000 0.755 36 L CB -1.412 40.645 42.059 -0.005 0.000 0.888 36 L HN 0.384 nan 8.230 nan 0.000 0.432 37 S N -0.102 115.595 115.700 -0.004 0.000 2.402 37 S HA -0.228 4.242 4.470 0.000 0.000 0.233 37 S C 1.738 176.337 174.600 -0.002 0.000 1.030 37 S CA 1.521 59.719 58.200 -0.003 0.000 1.003 37 S CB -0.148 63.050 63.200 -0.003 0.000 0.813 37 S HN 0.461 nan 8.310 nan 0.000 0.477 38 K N 1.470 121.869 120.400 -0.002 0.000 1.973 38 K HA -0.072 4.248 4.320 0.000 0.000 0.210 38 K C 2.171 178.770 176.600 -0.002 0.000 1.045 38 K CA 1.170 57.456 56.287 -0.002 0.000 0.937 38 K CB -0.284 32.215 32.500 -0.002 0.000 0.721 38 K HN 0.219 nan 8.250 nan 0.000 0.438 39 K N 1.076 121.475 120.400 -0.002 0.000 2.227 39 K HA -0.297 4.023 4.320 0.000 0.000 0.208 39 K C 1.901 178.500 176.600 -0.002 0.000 1.045 39 K CA 1.648 57.934 56.287 -0.002 0.000 0.931 39 K CB -0.159 32.340 32.500 -0.002 0.000 0.721 39 K HN 0.232 nan 8.250 nan 0.000 0.469 40 A N 1.929 124.748 122.820 -0.002 0.000 1.824 40 A HA -0.097 4.223 4.320 0.000 0.000 0.215 40 A C 2.140 179.723 177.584 -0.001 0.000 1.244 40 A CA 1.411 53.447 52.037 -0.001 0.000 0.604 40 A CB -0.937 18.062 19.000 -0.002 0.000 0.900 40 A HN 0.517 nan 8.150 nan 0.000 0.455 41 I N -1.325 119.244 120.570 -0.001 0.000 2.231 41 I HA -0.420 3.750 4.170 0.000 0.000 0.251 41 I C 2.344 178.461 176.117 -0.001 0.000 1.076 41 I CA 2.730 64.029 61.300 -0.001 0.000 1.347 41 I CB -0.899 37.100 38.000 -0.001 0.000 1.038 41 I HN 0.512 nan 8.210 nan 0.000 0.429 42 Q N 2.271 122.070 119.800 -0.001 0.000 1.921 42 Q HA -0.181 4.159 4.340 0.000 0.000 0.208 42 Q C 2.109 178.109 176.000 -0.001 0.000 0.994 42 Q CA 2.569 58.372 55.803 -0.001 0.000 0.857 42 Q CB -0.840 27.898 28.738 -0.001 0.000 0.925 42 Q HN 0.686 nan 8.270 nan 0.000 0.421 43 L N 0.333 121.555 121.223 -0.001 0.000 1.944 43 L HA -0.238 4.102 4.340 0.000 0.000 0.218 43 L C 2.582 179.452 176.870 -0.001 0.000 1.075 43 L CA 1.446 56.286 54.840 -0.001 0.000 0.767 43 L CB -1.396 40.662 42.059 -0.001 0.000 0.890 43 L HN 0.481 nan 8.230 nan 0.000 0.434 44 A N -0.518 122.301 122.820 -0.001 0.000 2.023 44 A HA -0.338 3.982 4.320 0.000 0.000 0.223 44 A C 2.320 179.904 177.584 -0.000 0.000 1.180 44 A CA 2.485 54.522 52.037 -0.000 0.000 0.659 44 A CB -0.778 18.221 19.000 -0.000 0.000 0.817 44 A HN 0.658 nan 8.150 nan 0.000 0.466 45 Q N -0.331 119.469 119.800 -0.000 0.000 2.049 45 Q HA -0.172 4.168 4.340 0.000 0.000 0.198 45 Q C 1.985 177.985 176.000 -0.000 0.000 0.971 45 Q CA 1.838 57.641 55.803 -0.000 0.000 0.833 45 Q CB -0.349 28.389 28.738 -0.000 0.000 0.896 45 Q HN 0.817 nan 8.270 nan 0.000 0.434 46 E N -0.867 119.333 120.200 -0.000 0.000 2.265 46 E HA -0.129 4.221 4.350 0.000 0.000 0.196 46 E C 0.627 177.227 176.600 -0.000 0.000 0.996 46 E CA 0.980 57.380 56.400 -0.000 0.000 0.832 46 E CB -0.041 29.659 29.700 -0.000 0.000 0.756 46 E HN 0.656 nan 8.360 nan 0.000 0.491 47 G N 0.766 109.566 108.800 -0.000 0.000 2.231 47 G HA2 -0.191 3.769 3.960 0.000 0.000 0.206 47 G HA3 -0.191 3.769 3.960 0.000 0.000 0.206 47 G C 0.439 175.339 174.900 -0.000 0.000 0.996 47 G CA 0.101 45.200 45.100 -0.000 0.000 0.645 47 G HN 0.096 nan 8.290 nan 0.000 0.498 48 K N 1.690 122.090 120.400 -0.000 0.000 3.187 48 K HA 0.323 4.643 4.320 0.000 0.000 0.274 48 K C 2.167 178.767 176.600 -0.000 0.000 0.790 48 K CA 0.918 57.205 56.287 -0.001 0.000 1.041 48 K CB -0.760 31.740 32.500 -0.001 0.000 0.976 48 K HN 0.896 nan 8.250 nan 0.000 0.438 49 A N 2.085 124.905 122.820 -0.000 0.000 1.886 49 A HA -0.402 3.918 4.320 0.000 0.000 0.240 49 A C 2.281 179.865 177.584 -0.000 0.000 1.875 49 A CA 2.713 54.750 52.037 -0.000 0.000 0.760 49 A CB -0.633 18.367 19.000 -0.000 0.000 0.849 49 A HN 0.709 nan 8.150 nan 0.000 0.505 50 E N -0.033 120.167 120.200 -0.000 0.000 2.008 50 E HA -0.204 4.146 4.350 0.000 0.000 0.191 50 E C 1.940 178.540 176.600 -0.001 0.000 0.986 50 E CA 1.145 57.545 56.400 -0.000 0.000 0.807 50 E CB -0.647 29.053 29.700 -0.000 0.000 0.766 50 E HN 0.798 nan 8.360 nan 0.000 0.450 51 E N 0.698 120.898 120.200 -0.001 0.000 2.455 51 E HA -0.185 4.165 4.350 0.000 0.000 0.202 51 E C 1.706 178.305 176.600 -0.001 0.000 1.045 51 E CA 0.981 57.381 56.400 -0.001 0.000 0.872 51 E CB -0.026 29.673 29.700 -0.001 0.000 0.792 51 E HN 0.387 nan 8.360 nan 0.000 0.542 52 A N 1.565 124.384 122.820 -0.001 0.000 1.871 52 A HA 0.086 4.406 4.320 0.000 0.000 0.211 52 A C 2.205 179.789 177.584 -0.001 0.000 1.207 52 A CA 0.454 52.490 52.037 -0.001 0.000 0.620 52 A CB -0.569 18.430 19.000 -0.001 0.000 0.860 52 A HN 0.243 nan 8.150 nan 0.000 0.450 53 L N 0.016 121.239 121.223 -0.001 0.000 2.089 53 L HA -0.299 4.041 4.340 0.000 0.000 0.213 53 L C 2.615 179.485 176.870 -0.001 0.000 1.079 53 L CA 2.094 56.933 54.840 -0.001 0.000 0.758 53 L CB -0.462 41.597 42.059 -0.000 0.000 0.891 53 L HN 0.494 nan 8.230 nan 0.000 0.433 54 K N 0.478 120.878 120.400 -0.001 0.000 1.978 54 K HA -0.221 4.099 4.320 0.000 0.000 0.214 54 K C 2.110 178.709 176.600 -0.001 0.000 1.049 54 K CA 1.613 57.899 56.287 -0.001 0.000 0.939 54 K CB -0.030 32.469 32.500 -0.001 0.000 0.721 54 K HN 0.128 nan 8.250 nan 0.000 0.441 55 I N 1.500 122.069 120.570 -0.002 0.000 2.208 55 I HA -0.330 3.840 4.170 0.000 0.000 0.245 55 I C 2.580 178.696 176.117 -0.002 0.000 1.097 55 I CA 1.418 62.717 61.300 -0.002 0.000 1.363 55 I CB -1.062 36.937 38.000 -0.002 0.000 1.051 55 I HN 0.494 nan 8.210 nan 0.000 0.413 56 M N 0.491 120.090 119.600 -0.002 0.000 2.106 56 M HA -0.273 4.207 4.480 0.000 0.000 0.259 56 M C 2.444 178.743 176.300 -0.002 0.000 1.068 56 M CA 1.806 57.105 55.300 -0.002 0.000 1.100 56 M CB -0.329 32.271 32.600 -0.001 0.000 1.351 56 M HN 0.117 nan 8.290 nan 0.000 0.404 57 R N 0.084 120.583 120.500 -0.001 0.000 2.148 57 R HA -0.187 4.153 4.340 0.000 0.000 0.227 57 R C 2.077 178.376 176.300 -0.002 0.000 1.103 57 R CA 1.634 57.733 56.100 -0.001 0.000 0.983 57 R CB -0.003 30.297 30.300 -0.001 0.000 0.874 57 R HN 0.246 nan 8.270 nan 0.000 0.451 58 K N 0.222 120.621 120.400 -0.002 0.000 1.991 58 K HA 0.030 4.350 4.320 0.000 0.000 0.207 58 K C 1.791 178.389 176.600 -0.004 0.000 1.045 58 K CA 1.554 57.839 56.287 -0.003 0.000 0.937 58 K CB -0.452 32.046 32.500 -0.003 0.000 0.720 58 K HN 0.133 nan 8.250 nan 0.000 0.438 59 A N 1.268 124.086 122.820 -0.004 0.000 1.870 59 A HA -0.376 3.944 4.320 0.000 0.000 0.219 59 A C 2.143 179.724 177.584 -0.005 0.000 1.224 59 A CA 2.562 54.596 52.037 -0.005 0.000 0.650 59 A CB -1.281 17.716 19.000 -0.004 0.000 0.836 59 A HN 0.686 nan 8.150 nan 0.000 0.454 60 E N -0.468 119.730 120.200 -0.003 0.000 2.110 60 E HA -0.323 4.027 4.350 0.000 0.000 0.225 60 E C 2.178 178.776 176.600 -0.004 0.000 1.063 60 E CA 2.376 58.774 56.400 -0.003 0.000 0.906 60 E CB -0.412 29.287 29.700 -0.001 0.000 0.795 60 E HN 0.610 nan 8.360 nan 0.000 0.479 61 S N -0.034 115.664 115.700 -0.004 0.000 2.444 61 S HA -0.238 4.232 4.470 0.000 0.000 0.225 61 S C 2.096 176.692 174.600 -0.007 0.000 1.042 61 S CA 2.095 60.292 58.200 -0.004 0.000 1.132 61 S CB -0.779 62.419 63.200 -0.004 0.000 1.099 61 S HN 0.428 nan 8.310 nan 0.000 0.417 62 L N 0.865 122.083 121.223 -0.008 0.000 2.302 62 L HA -0.208 4.132 4.340 0.000 0.000 0.218 62 L C 2.292 179.153 176.870 -0.015 0.000 1.100 62 L CA 1.282 56.115 54.840 -0.012 0.000 0.774 62 L CB -0.698 41.355 42.059 -0.011 0.000 0.896 62 L HN 0.461 nan 8.230 nan 0.000 0.439 63 I N -0.725 119.837 120.570 -0.013 0.000 2.201 63 I HA -0.230 3.940 4.170 0.000 0.000 0.233 63 I C 2.107 178.214 176.117 -0.017 0.000 1.067 63 I CA 1.190 62.480 61.300 -0.016 0.000 1.354 63 I CB -0.437 37.557 38.000 -0.010 0.000 1.108 63 I HN 0.198 nan 8.210 nan 0.000 0.411 64 D N 1.162 121.556 120.400 -0.009 0.000 2.280 64 D HA -0.200 4.440 4.640 0.000 0.000 0.206 64 D C 2.030 178.323 176.300 -0.011 0.000 0.988 64 D CA 1.078 55.075 54.000 -0.005 0.000 0.886 64 D CB -0.090 40.711 40.800 0.002 0.000 0.914 64 D HN 0.274 nan 8.370 nan 0.000 0.473 65 K N 0.682 121.073 120.400 -0.015 0.000 2.026 65 K HA -0.090 4.230 4.320 0.000 0.000 0.208 65 K C 2.103 178.683 176.600 -0.033 0.000 1.048 65 K CA 0.894 57.170 56.287 -0.018 0.000 0.929 65 K CB -0.283 32.208 32.500 -0.015 0.000 0.713 65 K HN 0.053 nan 8.250 nan 0.000 0.439 66 A N 1.069 123.863 122.820 -0.043 0.000 2.014 66 A HA 0.002 4.322 4.320 0.000 0.000 0.218 66 A C 2.246 179.760 177.584 -0.116 0.000 1.163 66 A CA 1.562 53.559 52.037 -0.067 0.000 0.652 66 A CB -0.356 18.610 19.000 -0.057 0.000 0.808 66 A HN 0.309 nan 8.150 nan 0.000 0.449 67 A N -0.148 122.615 122.820 -0.095 0.000 2.067 67 A HA -0.094 4.226 4.320 0.000 0.000 0.219 67 A C 2.019 179.517 177.584 -0.144 0.000 1.158 67 A CA 1.548 53.504 52.037 -0.136 0.000 0.661 67 A CB -0.322 18.659 19.000 -0.032 0.000 0.801 67 A HN 0.542 nan 8.150 nan 0.000 0.452 68 K N -0.248 120.112 120.400 -0.067 0.000 1.991 68 K HA -0.081 4.239 4.320 0.000 0.000 0.212 68 K C 1.887 178.472 176.600 -0.024 0.000 1.049 68 K CA 1.116 57.399 56.287 -0.006 0.000 0.932 68 K CB -0.508 31.990 32.500 -0.003 0.000 0.717 68 K HN 0.456 nan 8.250 nan 0.000 0.441 69 G N -0.141 108.606 108.800 -0.089 0.000 2.751 69 G HA2 -0.110 3.850 3.960 0.000 0.000 0.142 69 G HA3 -0.110 3.850 3.960 0.000 0.000 0.142 69 G C 0.702 175.509 174.900 -0.155 0.000 1.783 69 G CA 0.294 45.351 45.100 -0.071 0.000 1.018 69 G HN 0.244 nan 8.290 nan 0.000 0.474 70 S N -1.179 114.436 115.700 -0.141 0.000 2.900 70 S HA 0.183 4.653 4.470 0.000 0.000 0.253 70 S C 1.817 176.333 174.600 -0.138 0.000 1.029 70 S CA 0.233 58.369 58.200 -0.106 0.000 1.096 70 S CB 0.559 63.780 63.200 0.035 0.000 1.067 70 S HN 0.459 nan 8.310 nan 0.000 0.610 71 T N 2.742 117.194 114.554 -0.170 0.000 2.564 71 T HA 0.104 4.454 4.350 0.000 0.000 0.259 71 T C 0.818 175.440 174.700 -0.130 0.000 1.087 71 T CA 1.103 63.134 62.100 -0.115 0.000 1.184 71 T CB -0.095 68.715 68.868 -0.096 0.000 0.864 71 T HN 0.217 nan 8.240 nan 0.000 0.403 72 L N -1.052 120.057 121.223 -0.190 0.000 2.341 72 L HA 0.568 4.908 4.340 0.000 0.000 0.267 72 L C 0.196 176.923 176.870 -0.238 0.000 1.022 72 L CA -1.052 53.710 54.840 -0.130 0.000 0.844 72 L CB 1.273 43.289 42.059 -0.073 0.000 1.436 72 L HN 0.336 nan 8.230 nan 0.000 0.483 73 H N -1.375 117.696 119.070 0.002 0.000 3.255 73 H HA 0.221 4.777 4.556 0.000 0.000 0.273 73 H C -0.570 174.759 175.328 0.001 0.000 1.573 73 H CA -0.642 55.407 56.048 0.001 0.000 1.198 73 H CB 0.660 30.423 29.762 0.002 0.000 1.880 73 H HN 0.398 nan 8.280 nan 0.000 0.747 74 K N 0.478 120.994 120.400 0.193 0.000 2.258 74 K HA -0.312 4.008 4.320 0.000 0.000 0.100 74 K C 0.838 177.476 176.600 0.064 0.000 1.153 74 K CA 1.855 58.189 56.287 0.078 0.000 0.617 74 K CB -1.360 31.164 32.500 0.041 0.000 0.467 74 K HN 0.718 nan 8.250 nan 0.000 1.045 75 N N 1.926 120.651 118.700 0.041 0.000 2.550 75 N HA 0.033 4.773 4.740 0.000 0.000 0.186 75 N C 1.777 177.305 175.510 0.030 0.000 1.110 75 N CA 0.612 53.680 53.050 0.030 0.000 0.912 75 N CB -0.111 38.389 38.487 0.021 0.000 0.968 75 N HN 0.546 nan 8.380 nan 0.000 0.448 76 A N 1.883 124.728 122.820 0.041 0.000 1.873 76 A HA -0.177 4.143 4.320 0.000 0.000 0.218 76 A C 2.409 180.004 177.584 0.017 0.000 1.193 76 A CA 2.050 54.105 52.037 0.030 0.000 0.629 76 A CB -0.750 18.274 19.000 0.040 0.000 0.826 76 A HN 0.367 nan 8.150 nan 0.000 0.447 77 A N -0.671 122.160 122.820 0.019 0.000 1.823 77 A HA 0.272 4.592 4.320 0.000 0.000 0.214 77 A C 2.573 180.163 177.584 0.010 0.000 1.225 77 A CA 2.237 54.279 52.037 0.007 0.000 0.604 77 A CB -1.520 17.483 19.000 0.005 0.000 0.878 77 A HN 1.430 nan 8.150 nan 0.000 0.450 78 A N -0.181 122.648 122.820 0.015 0.000 1.984 78 A HA -0.369 3.951 4.320 0.000 0.000 0.224 78 A C 2.235 179.825 177.584 0.010 0.000 1.256 78 A CA 2.790 54.835 52.037 0.013 0.000 0.679 78 A CB -0.750 18.259 19.000 0.016 0.000 0.829 78 A HN 0.639 nan 8.150 nan 0.000 0.483 79 R N -0.813 119.693 120.500 0.011 0.000 2.070 79 R HA -0.147 4.193 4.340 0.000 0.000 0.232 79 R C 2.447 178.750 176.300 0.006 0.000 1.138 79 R CA 1.749 57.854 56.100 0.009 0.000 0.936 79 R CB -0.315 29.991 30.300 0.010 0.000 0.839 79 R HN 0.557 nan 8.270 nan 0.000 0.429 80 R N 0.313 120.816 120.500 0.005 0.000 2.139 80 R HA -0.164 4.176 4.340 0.000 0.000 0.243 80 R C 2.329 178.631 176.300 0.002 0.000 1.145 80 R CA 2.140 58.241 56.100 0.003 0.000 0.976 80 R CB -0.088 30.213 30.300 0.000 0.000 0.866 80 R HN 0.286 nan 8.270 nan 0.000 0.449 81 K N -0.047 120.355 120.400 0.003 0.000 2.007 81 K HA -0.069 4.251 4.320 0.000 0.000 0.206 81 K C 2.130 178.732 176.600 0.003 0.000 1.047 81 K CA 1.595 57.884 56.287 0.002 0.000 0.937 81 K CB -0.137 32.364 32.500 0.003 0.000 0.718 81 K HN 0.162 nan 8.250 nan 0.000 0.438 82 S N 1.077 116.779 115.700 0.004 0.000 2.488 82 S HA -0.156 4.314 4.470 0.000 0.000 0.246 82 S C 1.795 176.396 174.600 0.003 0.000 0.992 82 S CA 1.036 59.238 58.200 0.003 0.000 0.963 82 S CB -0.227 62.975 63.200 0.004 0.000 0.754 82 S HN 0.243 nan 8.310 nan 0.000 0.519 83 R N -0.762 119.739 120.500 0.002 0.000 2.167 83 R HA 0.312 4.652 4.340 0.000 0.000 0.201 83 R C 2.165 178.466 176.300 0.001 0.000 1.024 83 R CA 0.306 56.407 56.100 0.002 0.000 1.053 83 R CB -0.441 29.860 30.300 0.002 0.000 0.987 83 R HN 0.287 nan 8.270 nan 0.000 0.493 84 L N 2.122 123.345 121.223 0.001 0.000 1.961 84 L HA -0.083 4.257 4.340 0.000 0.000 0.210 84 L C 1.661 178.531 176.870 0.000 0.000 1.072 84 L CA 1.977 56.817 54.840 0.000 0.000 0.749 84 L CB -0.734 41.325 42.059 -0.000 0.000 0.889 84 L HN 0.193 nan 8.230 nan 0.000 0.432 85 M N -1.409 118.191 119.600 0.001 0.000 2.915 85 M HA 0.137 4.617 4.480 0.000 0.000 0.206 85 M C 1.300 177.600 176.300 0.001 0.000 1.271 85 M CA 0.701 56.002 55.300 0.001 0.000 1.122 85 M CB -0.235 32.366 32.600 0.001 0.000 1.655 85 M HN 0.231 nan 8.290 nan 0.000 0.434 86 R N 0.372 120.873 120.500 0.001 0.000 2.493 86 R HA 0.145 4.485 4.340 0.000 0.000 0.177 86 R C 1.809 178.110 176.300 0.001 0.000 0.861 86 R CA 0.097 56.197 56.100 0.001 0.000 1.083 86 R CB 0.286 30.587 30.300 0.002 0.000 1.328 86 R HN 0.166 nan 8.270 nan 0.000 0.615 87 K N 0.638 121.039 120.400 0.001 0.000 2.062 87 K HA 0.053 4.373 4.320 0.000 0.000 0.205 87 K C 1.756 178.357 176.600 0.000 0.000 1.051 87 K CA 1.266 57.554 56.287 0.001 0.000 0.941 87 K CB -0.362 32.138 32.500 0.001 0.000 0.719 87 K HN 0.063 nan 8.250 nan 0.000 0.440 88 V N 0.559 120.473 119.914 0.000 0.000 2.343 88 V HA -0.188 3.932 4.120 0.000 0.000 0.247 88 V C 2.473 178.567 176.094 0.000 0.000 1.051 88 V CA 2.085 64.385 62.300 0.000 0.000 1.036 88 V CB -0.394 31.429 31.823 -0.000 0.000 0.654 88 V HN 0.335 nan 8.190 nan 0.000 0.451 89 R N -0.073 120.428 120.500 0.000 0.000 2.189 89 R HA -0.087 4.253 4.340 0.000 0.000 0.223 89 R C 1.566 177.866 176.300 0.000 0.000 1.092 89 R CA 0.966 57.067 56.100 0.000 0.000 0.989 89 R CB -0.020 30.280 30.300 0.001 0.000 0.876 89 R HN 0.569 nan 8.270 nan 0.000 0.457 90 Q N 0.085 119.885 119.800 0.001 0.000 2.412 90 Q HA 0.151 4.492 4.340 0.000 0.000 0.298 90 Q C 0.181 176.181 176.000 0.000 0.000 0.938 90 Q CA -0.017 55.786 55.803 0.001 0.000 0.968 90 Q CB 0.638 29.377 28.738 0.001 0.000 1.187 90 Q HN 0.358 nan 8.270 nan 0.000 0.421 91 L N -1.954 119.270 121.223 0.000 0.000 3.712 91 L HA 0.079 4.419 4.340 0.000 0.000 0.357 91 L C 1.106 177.976 176.870 0.000 0.000 1.071 91 L CA 0.154 54.994 54.840 0.000 0.000 1.346 91 L CB 0.419 42.477 42.059 0.000 0.000 1.923 91 L HN 0.244 nan 8.230 nan 0.000 0.621 92 L N 1.194 122.417 121.223 0.000 0.000 2.492 92 L HA 0.002 4.342 4.340 0.000 0.000 0.223 92 L C 2.290 179.160 176.870 0.000 0.000 1.132 92 L CA 0.516 55.356 54.840 0.000 0.000 0.850 92 L CB -0.128 41.931 42.059 0.000 0.000 0.966 92 L HN 0.312 nan 8.230 nan 0.000 0.454 93 E N 1.223 121.423 120.200 0.000 0.000 2.489 93 E HA -0.043 4.307 4.350 0.000 0.000 0.193 93 E C 1.164 177.764 176.600 0.000 0.000 1.057 93 E CA 0.598 56.998 56.400 0.000 0.000 0.866 93 E CB 0.205 29.905 29.700 0.000 0.000 0.916 93 E HN 0.258 nan 8.360 nan 0.000 0.500 94 A N 1.370 124.190 122.820 0.000 0.000 2.543 94 A HA 0.544 4.864 4.320 0.000 0.000 0.258 94 A C 0.610 178.194 177.584 0.000 0.000 1.391 94 A CA 0.376 52.413 52.037 0.000 0.000 1.066 94 A CB -1.019 17.981 19.000 0.000 0.000 0.972 94 A HN 0.729 nan 8.150 nan 0.000 0.560 95 A N -2.072 120.748 122.820 0.000 0.000 2.050 95 A HA 0.253 4.573 4.320 0.000 0.000 0.273 95 A C 0.951 178.535 177.584 0.000 0.000 1.260 95 A CA 0.776 52.813 52.037 0.000 0.000 0.657 95 A CB -1.257 17.743 19.000 0.000 0.000 1.412 95 A HN 1.984 nan 8.150 nan 0.000 0.281 96 G N 0.146 108.946 108.800 0.000 0.000 3.159 96 G HA2 0.715 4.675 3.960 0.000 0.000 0.185 96 G HA3 0.715 4.675 3.960 0.000 0.000 0.185 96 G C 0.855 175.755 174.900 0.000 0.000 1.523 96 G CA 1.819 46.919 45.100 -0.000 0.000 0.752 96 G HN 2.838 nan 8.290 nan 0.000 0.964 97 A N 0.930 123.750 122.820 0.000 0.000 1.563 97 A HA 0.126 4.446 4.320 0.000 0.000 0.268 97 A C -1.850 175.734 177.584 0.000 0.000 1.078 97 A CA 0.293 52.330 52.037 0.000 0.000 0.560 97 A CB -1.427 17.573 19.000 0.000 0.000 1.588 97 A HN 0.591 nan 8.150 nan 0.000 0.222 98 P HA 0.103 nan 4.420 nan 0.000 0.253 98 P C 1.113 178.413 177.300 0.000 0.000 1.170 98 P CA 0.361 63.461 63.100 0.000 0.000 0.806 98 P CB 0.209 31.909 31.700 0.000 0.000 0.775 99 L N 4.192 125.415 121.223 -0.000 0.000 1.861 99 L HA -0.042 4.298 4.340 0.000 0.000 0.236 99 L C 1.781 178.651 176.870 -0.000 0.000 1.072 99 L CA 0.034 54.874 54.840 -0.000 0.000 1.324 99 L CB -0.920 41.139 42.059 -0.000 0.000 1.126 99 L HN 0.202 nan 8.230 nan 0.000 0.635 100 I N 0.555 121.125 120.570 -0.000 0.000 3.185 100 I HA -0.112 4.058 4.170 0.000 0.000 0.300 100 I C 1.109 177.226 176.117 -0.000 0.000 1.245 100 I CA 0.389 61.689 61.300 -0.000 0.000 1.413 100 I CB 0.478 38.478 38.000 -0.000 0.000 1.324 100 I HN 0.350 nan 8.210 nan 0.000 0.588 101 G N 6.314 115.114 108.800 -0.000 0.000 3.284 101 G HA2 0.387 4.347 3.960 0.000 0.000 0.251 101 G HA3 0.387 4.347 3.960 0.000 0.000 0.251 101 G C 0.581 175.481 174.900 0.000 0.000 0.913 101 G CA 0.052 45.152 45.100 0.000 0.000 1.947 101 G HN 1.034 nan 8.290 nan 0.000 0.635 102 G N 0.460 109.260 108.800 0.000 0.000 2.479 102 G HA2 0.362 4.322 3.960 0.000 0.000 0.275 102 G HA3 0.362 4.322 3.960 0.000 0.000 0.275 102 G C 1.366 176.266 174.900 0.000 0.000 1.421 102 G CA 0.139 45.239 45.100 -0.000 0.000 1.059 102 G HN 0.409 nan 8.290 nan 0.000 0.535 103 G N -0.745 108.055 108.800 0.000 0.000 2.575 103 G HA2 -0.087 3.873 3.960 0.000 0.000 0.215 103 G HA3 -0.087 3.873 3.960 0.000 0.000 0.215 103 G C 1.068 175.968 174.900 0.001 0.000 1.262 103 G CA 0.445 45.545 45.100 0.000 0.000 0.807 103 G HN 0.818 nan 8.290 nan 0.000 0.567 104 L N 2.348 123.571 121.223 0.001 0.000 2.987 104 L HA -0.042 4.298 4.340 0.000 0.000 0.308 104 L C 0.871 177.741 176.870 0.001 0.000 1.140 104 L CA -0.029 54.811 54.840 0.001 0.000 0.889 104 L CB 0.044 42.103 42.059 0.001 0.000 1.285 104 L HN 0.383 nan 8.230 nan 0.000 0.500 105 S N 4.901 120.601 115.700 0.001 0.000 2.565 105 S HA 0.595 5.065 4.470 0.000 0.000 0.276 105 S C 0.647 175.248 174.600 0.001 0.000 1.326 105 S CA -0.519 57.681 58.200 0.001 0.000 1.045 105 S CB 1.477 64.678 63.200 0.001 0.000 0.918 105 S HN 1.051 nan 8.310 nan 0.000 0.505 106 A N 0.000 122.820 122.820 0.001 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 0.001 0.000 0.836 106 A CB 0.000 19.000 19.000 0.001 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486