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 3kiu_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 0.000 176.304 176.300 0.007 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 0.006 0.000 0.687 9 N N 3.329 122.034 118.700 0.008 0.000 1.926 9 N HA -0.142 4.598 4.740 -0.000 0.000 0.270 9 N C -0.697 174.819 175.510 0.010 0.000 1.332 9 N CA 0.712 53.768 53.050 0.009 0.000 1.065 9 N CB -0.282 38.210 38.487 0.008 0.000 1.465 9 N HN 0.089 nan 8.380 nan 0.000 0.472 10 L N 1.301 122.531 121.223 0.011 0.000 2.350 10 L HA 0.228 4.568 4.340 -0.000 0.000 0.275 10 L C 0.420 177.298 176.870 0.014 0.000 1.099 10 L CA -0.036 54.810 54.840 0.011 0.000 0.808 10 L CB 1.380 43.445 42.059 0.010 0.000 1.149 10 L HN 0.097 nan 8.230 nan 0.000 0.442 11 S N 4.592 120.300 115.700 0.013 0.000 3.548 11 S HA 0.455 4.925 4.470 -0.000 0.000 0.195 11 S C 0.840 175.451 174.600 0.019 0.000 1.432 11 S CA 0.136 58.346 58.200 0.016 0.000 1.087 11 S CB 0.117 63.325 63.200 0.012 0.000 1.337 11 S HN 0.806 nan 8.310 nan 0.000 0.505 12 A N 0.694 123.528 122.820 0.024 0.000 2.390 12 A HA 0.334 4.654 4.320 -0.000 0.000 0.232 12 A C 1.368 178.980 177.584 0.046 0.000 1.233 12 A CA 0.001 52.054 52.037 0.027 0.000 0.907 12 A CB -0.119 18.892 19.000 0.019 0.000 0.967 12 A HN 0.510 nan 8.150 nan 0.000 0.512 13 L N 0.233 121.486 121.223 0.050 0.000 2.093 13 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 13 L C 2.244 179.149 176.870 0.059 0.000 1.085 13 L CA 1.940 56.824 54.840 0.072 0.000 0.755 13 L CB -0.622 41.467 42.059 0.049 0.000 0.904 13 L HN 0.474 nan 8.230 nan 0.000 0.435 14 K N -0.598 119.823 120.400 0.036 0.000 2.228 14 K HA -0.230 4.090 4.320 -0.000 0.000 0.205 14 K C 2.250 178.872 176.600 0.036 0.000 1.045 14 K CA 1.159 57.461 56.287 0.025 0.000 0.931 14 K CB 0.123 32.635 32.500 0.019 0.000 0.727 14 K HN 0.142 nan 8.250 nan 0.000 0.458 15 R N -0.520 120.012 120.500 0.053 0.000 2.052 15 R HA -0.071 4.269 4.340 -0.000 0.000 0.226 15 R C 2.270 178.637 176.300 0.113 0.000 1.145 15 R CA 1.624 57.762 56.100 0.064 0.000 0.952 15 R CB -1.184 29.147 30.300 0.051 0.000 0.847 15 R HN 0.523 nan 8.270 nan 0.000 0.431 16 H N 0.869 119.940 119.070 0.003 0.000 2.289 16 H HA -0.100 4.456 4.556 -0.000 0.000 0.296 16 H C 2.121 177.450 175.328 0.003 0.000 1.091 16 H CA 1.758 57.807 56.048 0.003 0.000 1.274 16 H CB 0.253 30.016 29.762 0.002 0.000 1.364 16 H HN 0.056 nan 8.280 nan 0.000 0.490 17 R N 0.189 120.663 120.500 -0.044 0.000 2.103 17 R HA -0.206 4.134 4.340 -0.000 0.000 0.242 17 R C 2.668 178.938 176.300 -0.050 0.000 1.142 17 R CA 1.859 57.885 56.100 -0.122 0.000 0.960 17 R CB -0.306 29.951 30.300 -0.070 0.000 0.858 17 R HN 0.555 nan 8.270 nan 0.000 0.439 18 Q N 0.145 119.946 119.800 0.002 0.000 2.079 18 Q HA -0.165 4.175 4.340 -0.000 0.000 0.200 18 Q C 2.171 178.188 176.000 0.028 0.000 0.974 18 Q CA 1.737 57.548 55.803 0.014 0.000 0.840 18 Q CB -0.046 28.706 28.738 0.024 0.000 0.898 18 Q HN 0.218 nan 8.270 nan 0.000 0.430 19 S N 0.159 115.898 115.700 0.064 0.000 2.368 19 S HA -0.210 4.260 4.470 -0.000 0.000 0.226 19 S C 1.925 176.563 174.600 0.064 0.000 1.044 19 S CA 1.522 59.776 58.200 0.089 0.000 1.062 19 S CB -0.422 62.887 63.200 0.183 0.000 0.931 19 S HN 0.433 nan 8.310 nan 0.000 0.440 20 L N 1.051 122.299 121.223 0.042 0.000 1.971 20 L HA -0.209 4.131 4.340 -0.000 0.000 0.215 20 L C 2.703 179.573 176.870 -0.000 0.000 1.072 20 L CA 2.012 56.853 54.840 0.003 0.000 0.758 20 L CB -0.522 41.493 42.059 -0.073 0.000 0.889 20 L HN 0.315 nan 8.230 nan 0.000 0.433 21 K N -0.589 119.806 120.400 -0.009 0.000 2.074 21 K HA -0.206 4.114 4.320 -0.000 0.000 0.209 21 K C 2.171 178.774 176.600 0.004 0.000 1.048 21 K CA 1.416 57.699 56.287 -0.006 0.000 0.926 21 K CB -0.229 32.267 32.500 -0.007 0.000 0.713 21 K HN 0.316 nan 8.250 nan 0.000 0.444 22 R N 0.633 121.140 120.500 0.011 0.000 2.082 22 R HA -0.134 4.206 4.340 -0.000 0.000 0.228 22 R C 2.520 178.829 176.300 0.015 0.000 1.140 22 R CA 1.578 57.687 56.100 0.015 0.000 0.920 22 R CB -0.561 29.753 30.300 0.023 0.000 0.828 22 R HN 0.206 nan 8.270 nan 0.000 0.430 23 R N 0.994 121.507 120.500 0.021 0.000 2.134 23 R HA -0.202 4.138 4.340 -0.000 0.000 0.248 23 R C 2.253 178.561 176.300 0.013 0.000 1.143 23 R CA 1.655 57.767 56.100 0.020 0.000 0.957 23 R CB -0.446 29.872 30.300 0.029 0.000 0.867 23 R HN 0.176 nan 8.270 nan 0.000 0.441 24 L N 1.288 122.516 121.223 0.009 0.000 2.081 24 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 24 L C 2.532 179.403 176.870 0.002 0.000 1.080 24 L CA 1.950 56.793 54.840 0.004 0.000 0.754 24 L CB -1.039 41.019 42.059 -0.001 0.000 0.893 24 L HN 0.377 nan 8.230 nan 0.000 0.433 25 R N 0.358 120.859 120.500 0.002 0.000 2.072 25 R HA -0.139 4.201 4.340 -0.000 0.000 0.221 25 R C 1.984 178.283 176.300 -0.001 0.000 1.166 25 R CA 1.672 57.772 56.100 -0.000 0.000 0.917 25 R CB -0.382 29.918 30.300 0.000 0.000 0.815 25 R HN 0.629 nan 8.270 nan 0.000 0.444 26 N N 0.696 119.396 118.700 0.000 0.000 2.334 26 N HA -0.228 4.512 4.740 -0.000 0.000 0.187 26 N C 1.688 177.198 175.510 -0.001 0.000 1.016 26 N CA 0.584 53.632 53.050 -0.002 0.000 0.879 26 N CB -0.186 38.301 38.487 0.000 0.000 0.965 26 N HN 0.129 nan 8.380 nan 0.000 0.438 27 K N 1.952 122.354 120.400 0.003 0.000 1.978 27 K HA -0.111 4.209 4.320 -0.000 0.000 0.214 27 K C 2.208 178.808 176.600 0.000 0.000 1.049 27 K CA 1.730 58.019 56.287 0.003 0.000 0.939 27 K CB -0.849 31.654 32.500 0.005 0.000 0.721 27 K HN 0.211 nan 8.250 nan 0.000 0.441 28 A N 2.549 125.368 122.820 -0.001 0.000 1.863 28 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 28 A C 2.107 179.688 177.584 -0.004 0.000 1.233 28 A CA 3.442 55.478 52.037 -0.002 0.000 0.655 28 A CB -0.981 18.017 19.000 -0.003 0.000 0.839 28 A HN 0.633 nan 8.150 nan 0.000 0.454 29 K N -0.969 119.427 120.400 -0.006 0.000 2.218 29 K HA -0.237 4.083 4.320 -0.000 0.000 0.205 29 K C 1.815 178.409 176.600 -0.010 0.000 1.046 29 K CA 1.872 58.153 56.287 -0.009 0.000 0.933 29 K CB -0.155 32.337 32.500 -0.013 0.000 0.728 29 K HN 0.285 nan 8.250 nan 0.000 0.454 30 K N 2.085 122.480 120.400 -0.008 0.000 2.031 30 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 30 K C 2.114 178.711 176.600 -0.005 0.000 1.049 30 K CA 2.020 58.302 56.287 -0.007 0.000 0.939 30 K CB -0.472 32.026 32.500 -0.004 0.000 0.717 30 K HN 0.344 nan 8.250 nan 0.000 0.438 31 S N -0.349 115.349 115.700 -0.003 0.000 2.447 31 S HA 0.013 4.483 4.470 -0.000 0.000 0.233 31 S C 2.093 176.691 174.600 -0.003 0.000 1.006 31 S CA 0.758 58.956 58.200 -0.002 0.000 0.957 31 S CB -0.318 62.881 63.200 -0.001 0.000 0.773 31 S HN 0.326 nan 8.310 nan 0.000 0.507 32 A N 1.846 124.663 122.820 -0.005 0.000 1.968 32 A HA 0.206 4.526 4.320 -0.000 0.000 0.217 32 A C 2.082 179.663 177.584 -0.006 0.000 1.169 32 A CA 0.937 52.971 52.037 -0.005 0.000 0.638 32 A CB -0.610 18.386 19.000 -0.006 0.000 0.812 32 A HN 0.566 nan 8.150 nan 0.000 0.446 33 I N -0.390 120.176 120.570 -0.007 0.000 2.094 33 I HA -0.268 3.902 4.170 -0.000 0.000 0.234 33 I C 2.357 178.471 176.117 -0.005 0.000 1.063 33 I CA 1.598 62.894 61.300 -0.007 0.000 1.328 33 I CB -0.530 37.465 38.000 -0.008 0.000 1.058 33 I HN 0.245 nan 8.210 nan 0.000 0.400 34 K N 0.681 121.078 120.400 -0.004 0.000 2.090 34 K HA -0.305 4.015 4.320 -0.000 0.000 0.218 34 K C 2.030 178.629 176.600 -0.002 0.000 1.055 34 K CA 2.904 59.189 56.287 -0.002 0.000 0.941 34 K CB -0.963 31.536 32.500 -0.002 0.000 0.722 34 K HN 0.577 nan 8.250 nan 0.000 0.458 35 T N 0.928 115.481 114.554 -0.002 0.000 2.622 35 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 35 T C 1.874 176.573 174.700 -0.002 0.000 1.047 35 T CA 1.089 63.188 62.100 -0.002 0.000 1.159 35 T CB -0.398 68.469 68.868 -0.002 0.000 0.863 35 T HN -0.034 nan 8.240 nan 0.000 0.422 36 L N 1.631 122.852 121.223 -0.003 0.000 2.012 36 L HA -0.063 4.277 4.340 -0.000 0.000 0.210 36 L C 3.019 179.887 176.870 -0.003 0.000 1.073 36 L CA 1.729 56.567 54.840 -0.003 0.000 0.748 36 L CB -1.827 40.229 42.059 -0.004 0.000 0.891 36 L HN 0.373 nan 8.230 nan 0.000 0.431 37 S N 0.003 115.701 115.700 -0.003 0.000 2.368 37 S HA -0.256 4.214 4.470 -0.000 0.000 0.226 37 S C 1.905 176.504 174.600 -0.002 0.000 1.044 37 S CA 1.657 59.855 58.200 -0.002 0.000 1.062 37 S CB -0.185 63.014 63.200 -0.002 0.000 0.931 37 S HN 0.452 nan 8.310 nan 0.000 0.440 38 K N 0.961 121.361 120.400 -0.001 0.000 2.062 38 K HA 0.013 4.333 4.320 -0.000 0.000 0.205 38 K C 2.280 178.879 176.600 -0.001 0.000 1.051 38 K CA 0.796 57.083 56.287 -0.001 0.000 0.941 38 K CB -0.155 32.345 32.500 -0.001 0.000 0.719 38 K HN 0.210 nan 8.250 nan 0.000 0.440 39 K N 1.116 121.516 120.400 -0.001 0.000 2.074 39 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 39 K C 2.066 178.665 176.600 -0.001 0.000 1.048 39 K CA 1.419 57.705 56.287 -0.001 0.000 0.926 39 K CB -0.101 32.398 32.500 -0.002 0.000 0.713 39 K HN 0.156 nan 8.250 nan 0.000 0.444 40 A N 2.032 124.851 122.820 -0.001 0.000 1.821 40 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 40 A C 2.110 179.694 177.584 -0.001 0.000 1.214 40 A CA 1.753 53.789 52.037 -0.001 0.000 0.608 40 A CB -0.993 18.006 19.000 -0.002 0.000 0.862 40 A HN 0.520 nan 8.150 nan 0.000 0.448 41 I N -1.584 118.985 120.570 -0.001 0.000 2.367 41 I HA -0.365 3.805 4.170 -0.000 0.000 0.256 41 I C 2.306 178.423 176.117 -0.000 0.000 1.132 41 I CA 2.502 63.802 61.300 -0.001 0.000 1.397 41 I CB -0.743 37.257 38.000 -0.000 0.000 1.074 41 I HN 0.480 nan 8.210 nan 0.000 0.435 42 Q N 2.487 122.287 119.800 -0.001 0.000 1.948 42 Q HA -0.172 4.168 4.340 -0.000 0.000 0.205 42 Q C 2.180 178.179 176.000 -0.000 0.000 0.992 42 Q CA 2.324 58.126 55.803 -0.001 0.000 0.849 42 Q CB -0.794 27.944 28.738 -0.001 0.000 0.918 42 Q HN 0.668 nan 8.270 nan 0.000 0.421 43 L N 0.286 121.509 121.223 -0.001 0.000 2.129 43 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 43 L C 2.495 179.364 176.870 -0.001 0.000 1.087 43 L CA 1.036 55.876 54.840 -0.001 0.000 0.757 43 L CB -1.124 40.934 42.059 -0.001 0.000 0.896 43 L HN 0.417 nan 8.230 nan 0.000 0.434 44 A N -0.066 122.754 122.820 -0.000 0.000 1.851 44 A HA -0.287 4.033 4.320 -0.000 0.000 0.216 44 A C 2.273 179.857 177.584 -0.000 0.000 1.195 44 A CA 1.911 53.947 52.037 -0.000 0.000 0.622 44 A CB -0.738 18.262 19.000 -0.000 0.000 0.831 44 A HN 0.477 nan 8.150 nan 0.000 0.444 45 Q N -0.283 119.517 119.800 -0.000 0.000 2.500 45 Q HA -0.125 4.215 4.340 -0.000 0.000 0.213 45 Q C 1.384 177.384 176.000 -0.000 0.000 0.974 45 Q CA 1.449 57.252 55.803 -0.000 0.000 0.918 45 Q CB -0.039 28.698 28.738 -0.000 0.000 0.980 45 Q HN 0.832 nan 8.270 nan 0.000 0.505 46 E N -1.602 118.598 120.200 -0.000 0.000 2.476 46 E HA 0.114 4.464 4.350 -0.000 0.000 0.196 46 E C 0.761 177.360 176.600 -0.000 0.000 1.029 46 E CA 0.454 56.854 56.400 -0.000 0.000 0.896 46 E CB 0.266 29.966 29.700 -0.000 0.000 1.012 46 E HN 0.485 nan 8.360 nan 0.000 0.475 47 G N 1.951 110.751 108.800 -0.000 0.000 5.005 47 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.251 47 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.251 47 G C -0.188 174.712 174.900 -0.000 0.000 1.536 47 G CA -0.072 45.028 45.100 -0.000 0.000 1.060 47 G HN 0.219 nan 8.290 nan 0.000 0.683 48 K N 2.141 122.541 120.400 -0.000 0.000 3.858 48 K HA -0.033 4.287 4.320 -0.000 0.000 0.243 48 K C 1.706 178.305 176.600 -0.000 0.000 0.990 48 K CA 1.142 57.429 56.287 -0.000 0.000 1.078 48 K CB -1.318 31.182 32.500 -0.001 0.000 1.735 48 K HN 1.185 nan 8.250 nan 0.000 0.433 49 A N 2.207 125.027 122.820 -0.000 0.000 1.841 49 A HA -0.275 4.045 4.320 -0.000 0.000 0.216 49 A C 2.216 179.799 177.584 -0.001 0.000 1.199 49 A CA 1.830 53.867 52.037 -0.000 0.000 0.621 49 A CB -0.306 18.694 19.000 -0.000 0.000 0.835 49 A HN 0.741 nan 8.150 nan 0.000 0.445 50 E N 0.247 120.446 120.200 -0.001 0.000 2.007 50 E HA -0.288 4.062 4.350 -0.000 0.000 0.203 50 E C 1.974 178.573 176.600 -0.001 0.000 1.020 50 E CA 1.729 58.129 56.400 -0.001 0.000 0.845 50 E CB -0.374 29.326 29.700 -0.001 0.000 0.779 50 E HN 0.794 nan 8.360 nan 0.000 0.466 51 E N 0.161 120.360 120.200 -0.001 0.000 2.396 51 E HA -0.167 4.183 4.350 -0.000 0.000 0.200 51 E C 1.794 178.394 176.600 -0.001 0.000 1.023 51 E CA 0.799 57.199 56.400 -0.001 0.000 0.857 51 E CB -0.127 29.572 29.700 -0.001 0.000 0.775 51 E HN 0.329 nan 8.360 nan 0.000 0.525 52 A N 2.232 125.052 122.820 -0.001 0.000 1.840 52 A HA -0.056 4.264 4.320 -0.000 0.000 0.214 52 A C 2.295 179.878 177.584 -0.001 0.000 1.198 52 A CA 1.012 53.048 52.037 -0.001 0.000 0.608 52 A CB -0.709 18.290 19.000 -0.001 0.000 0.839 52 A HN 0.251 nan 8.150 nan 0.000 0.443 53 L N -0.202 121.021 121.223 -0.001 0.000 2.131 53 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 53 L C 2.615 179.484 176.870 -0.001 0.000 1.092 53 L CA 1.770 56.609 54.840 -0.001 0.000 0.759 53 L CB -0.527 41.531 42.059 -0.001 0.000 0.903 53 L HN 0.541 nan 8.230 nan 0.000 0.435 54 K N 0.658 121.057 120.400 -0.001 0.000 2.074 54 K HA -0.233 4.087 4.320 -0.000 0.000 0.209 54 K C 2.020 178.619 176.600 -0.002 0.000 1.048 54 K CA 1.493 57.779 56.287 -0.002 0.000 0.926 54 K CB 0.090 32.589 32.500 -0.002 0.000 0.713 54 K HN 0.194 nan 8.250 nan 0.000 0.444 55 I N 1.160 121.728 120.570 -0.002 0.000 2.339 55 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 55 I C 2.520 178.636 176.117 -0.003 0.000 1.096 55 I CA 0.888 62.186 61.300 -0.002 0.000 1.408 55 I CB -0.970 37.028 38.000 -0.002 0.000 1.092 55 I HN 0.377 nan 8.210 nan 0.000 0.423 56 M N 0.565 120.164 119.600 -0.002 0.000 2.089 56 M HA -0.319 4.161 4.480 -0.000 0.000 0.257 56 M C 2.493 178.791 176.300 -0.003 0.000 1.071 56 M CA 1.997 57.296 55.300 -0.002 0.000 1.096 56 M CB -0.230 32.369 32.600 -0.002 0.000 1.330 56 M HN 0.112 nan 8.290 nan 0.000 0.403 57 R N 0.461 120.960 120.500 -0.003 0.000 2.075 57 R HA -0.238 4.102 4.340 -0.000 0.000 0.230 57 R C 2.190 178.488 176.300 -0.004 0.000 1.140 57 R CA 2.352 58.450 56.100 -0.003 0.000 0.928 57 R CB -0.383 29.915 30.300 -0.002 0.000 0.834 57 R HN 0.236 nan 8.270 nan 0.000 0.429 58 K N 0.445 120.842 120.400 -0.004 0.000 2.218 58 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 58 K C 1.549 178.146 176.600 -0.005 0.000 1.046 58 K CA 1.768 58.052 56.287 -0.004 0.000 0.933 58 K CB -0.321 32.176 32.500 -0.004 0.000 0.728 58 K HN 0.341 nan 8.250 nan 0.000 0.454 59 A N 0.986 123.803 122.820 -0.005 0.000 1.832 59 A HA -0.151 4.169 4.320 -0.000 0.000 0.214 59 A C 2.133 179.713 177.584 -0.007 0.000 1.204 59 A CA 1.540 53.574 52.037 -0.006 0.000 0.606 59 A CB -1.001 17.996 19.000 -0.005 0.000 0.849 59 A HN 0.588 nan 8.150 nan 0.000 0.445 60 E N 0.090 120.286 120.200 -0.006 0.000 2.233 60 E HA -0.306 4.044 4.350 -0.000 0.000 0.210 60 E C 2.088 178.683 176.600 -0.009 0.000 1.046 60 E CA 1.875 58.271 56.400 -0.006 0.000 0.844 60 E CB -0.210 29.488 29.700 -0.005 0.000 0.741 60 E HN 0.581 nan 8.360 nan 0.000 0.465 61 S N 0.135 115.829 115.700 -0.009 0.000 2.363 61 S HA -0.183 4.287 4.470 -0.000 0.000 0.218 61 S C 2.117 176.708 174.600 -0.015 0.000 1.035 61 S CA 1.613 59.807 58.200 -0.011 0.000 1.043 61 S CB -0.563 62.632 63.200 -0.009 0.000 0.986 61 S HN 0.430 nan 8.310 nan 0.000 0.423 62 L N 1.036 122.251 121.223 -0.014 0.000 2.123 62 L HA -0.214 4.126 4.340 -0.000 0.000 0.217 62 L C 2.447 179.303 176.870 -0.022 0.000 1.081 62 L CA 1.599 56.429 54.840 -0.017 0.000 0.772 62 L CB -0.803 41.248 42.059 -0.013 0.000 0.890 62 L HN 0.444 nan 8.230 nan 0.000 0.437 63 I N 0.013 120.571 120.570 -0.020 0.000 2.072 63 I HA -0.304 3.866 4.170 -0.000 0.000 0.235 63 I C 2.069 178.165 176.117 -0.034 0.000 1.058 63 I CA 1.895 63.181 61.300 -0.024 0.000 1.320 63 I CB -0.494 37.496 38.000 -0.016 0.000 1.047 63 I HN 0.220 nan 8.210 nan 0.000 0.397 64 D N 0.844 121.227 120.400 -0.028 0.000 2.158 64 D HA -0.208 4.432 4.640 -0.000 0.000 0.197 64 D C 2.128 178.398 176.300 -0.049 0.000 0.995 64 D CA 1.261 55.241 54.000 -0.034 0.000 0.846 64 D CB -0.102 40.686 40.800 -0.020 0.000 0.941 64 D HN 0.251 nan 8.370 nan 0.000 0.456 65 K N 0.221 120.597 120.400 -0.040 0.000 2.032 65 K HA -0.096 4.224 4.320 -0.000 0.000 0.209 65 K C 2.178 178.740 176.600 -0.063 0.000 1.048 65 K CA 1.193 57.455 56.287 -0.042 0.000 0.927 65 K CB -0.158 32.324 32.500 -0.029 0.000 0.712 65 K HN 0.111 nan 8.250 nan 0.000 0.441 66 A N 1.133 123.914 122.820 -0.065 0.000 2.019 66 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 66 A C 2.240 179.734 177.584 -0.150 0.000 1.164 66 A CA 1.683 53.672 52.037 -0.081 0.000 0.644 66 A CB -0.481 18.483 19.000 -0.058 0.000 0.805 66 A HN 0.354 nan 8.150 nan 0.000 0.449 67 A N 0.066 122.781 122.820 -0.176 0.000 2.014 67 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 67 A C 2.017 179.309 177.584 -0.486 0.000 1.163 67 A CA 1.434 53.271 52.037 -0.334 0.000 0.652 67 A CB -0.334 18.556 19.000 -0.183 0.000 0.808 67 A HN 0.554 nan 8.150 nan 0.000 0.449 68 K N -0.053 120.211 120.400 -0.227 0.000 2.063 68 K HA -0.080 4.240 4.320 -0.000 0.000 0.208 68 K C 1.541 178.060 176.600 -0.135 0.000 1.048 68 K CA 0.957 57.165 56.287 -0.132 0.000 0.928 68 K CB -0.396 32.069 32.500 -0.058 0.000 0.713 68 K HN 0.452 nan 8.250 nan 0.000 0.442 69 G N 0.184 108.892 108.800 -0.153 0.000 2.546 69 G HA2 0.023 3.983 3.960 -0.000 0.000 0.239 69 G HA3 0.023 3.983 3.960 -0.000 0.000 0.239 69 G C 0.293 175.148 174.900 -0.076 0.000 1.476 69 G CA -0.432 44.626 45.100 -0.070 0.000 1.064 69 G HN 0.090 nan 8.290 nan 0.000 0.561 70 S N -0.620 115.095 115.700 0.025 0.000 2.575 70 S HA 0.163 4.633 4.470 -0.000 0.000 0.237 70 S C 1.668 176.308 174.600 0.067 0.000 0.975 70 S CA -0.008 58.270 58.200 0.129 0.000 0.960 70 S CB 0.291 63.558 63.200 0.112 0.000 0.822 70 S HN 0.526 nan 8.310 nan 0.000 0.472 71 T N 2.775 117.320 114.554 -0.015 0.000 2.645 71 T HA 0.152 4.502 4.350 -0.000 0.000 0.233 71 T C 0.988 175.686 174.700 -0.003 0.000 1.158 71 T CA 0.653 62.745 62.100 -0.013 0.000 1.610 71 T CB -0.247 68.598 68.868 -0.038 0.000 1.059 71 T HN 0.191 nan 8.240 nan 0.000 0.395 72 L N -0.287 120.911 121.223 -0.042 0.000 2.543 72 L HA 0.441 4.781 4.340 -0.000 0.000 0.231 72 L C 0.592 177.453 176.870 -0.015 0.000 1.194 72 L CA -0.590 54.243 54.840 -0.012 0.000 0.823 72 L CB 0.249 42.291 42.059 -0.029 0.000 1.374 72 L HN 0.487 nan 8.230 nan 0.000 0.507 73 H N -1.615 117.456 119.070 0.002 0.000 2.848 73 H HA 0.172 4.728 4.556 -0.000 0.000 0.257 73 H C -0.800 174.528 175.328 0.001 0.000 1.477 73 H CA -0.660 55.389 56.048 0.002 0.000 1.143 73 H CB 0.814 30.578 29.762 0.002 0.000 1.820 73 H HN 0.438 nan 8.280 nan 0.000 0.594 74 K N -0.172 120.383 120.400 0.259 0.000 2.235 74 K HA -0.267 4.053 4.320 -0.000 0.000 0.171 74 K C 0.698 177.345 176.600 0.078 0.000 1.512 74 K CA 1.542 57.893 56.287 0.107 0.000 0.674 74 K CB -1.409 31.123 32.500 0.053 0.000 0.602 74 K HN 0.843 nan 8.250 nan 0.000 0.948 75 N N 1.589 120.316 118.700 0.046 0.000 2.575 75 N HA 0.073 4.813 4.740 -0.000 0.000 0.192 75 N C 1.467 176.994 175.510 0.029 0.000 1.200 75 N CA 0.542 53.610 53.050 0.031 0.000 0.897 75 N CB -0.064 38.435 38.487 0.021 0.000 0.990 75 N HN 0.534 nan 8.380 nan 0.000 0.449 76 A N 1.721 124.564 122.820 0.039 0.000 1.872 76 A HA 0.096 4.416 4.320 -0.000 0.000 0.214 76 A C 2.520 180.115 177.584 0.019 0.000 1.187 76 A CA 1.278 53.333 52.037 0.030 0.000 0.614 76 A CB -0.618 18.406 19.000 0.040 0.000 0.826 76 A HN 0.334 nan 8.150 nan 0.000 0.442 77 A N 0.024 122.855 122.820 0.018 0.000 1.902 77 A HA 0.150 4.470 4.320 -0.000 0.000 0.217 77 A C 2.493 180.080 177.584 0.005 0.000 1.181 77 A CA 2.181 54.219 52.037 0.001 0.000 0.623 77 A CB -1.064 17.930 19.000 -0.010 0.000 0.818 77 A HN 0.991 nan 8.150 nan 0.000 0.443 78 A N -0.381 122.446 122.820 0.012 0.000 1.834 78 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 78 A C 2.229 179.817 177.584 0.008 0.000 1.203 78 A CA 1.849 53.892 52.037 0.010 0.000 0.621 78 A CB -0.731 18.278 19.000 0.014 0.000 0.841 78 A HN 0.510 nan 8.150 nan 0.000 0.446 79 R N -0.966 119.539 120.500 0.010 0.000 2.159 79 R HA -0.239 4.101 4.340 -0.000 0.000 0.252 79 R C 2.440 178.743 176.300 0.005 0.000 1.144 79 R CA 1.996 58.101 56.100 0.008 0.000 0.961 79 R CB -0.268 30.038 30.300 0.010 0.000 0.877 79 R HN 0.407 nan 8.270 nan 0.000 0.444 80 R N 0.644 121.147 120.500 0.005 0.000 2.091 80 R HA -0.147 4.193 4.340 -0.000 0.000 0.238 80 R C 2.168 178.468 176.300 0.001 0.000 1.136 80 R CA 1.744 57.845 56.100 0.002 0.000 0.959 80 R CB -0.379 29.921 30.300 -0.000 0.000 0.856 80 R HN 0.383 nan 8.270 nan 0.000 0.437 81 K N 0.620 121.020 120.400 0.001 0.000 2.007 81 K HA -0.038 4.282 4.320 -0.000 0.000 0.206 81 K C 1.937 178.537 176.600 0.001 0.000 1.047 81 K CA 1.483 57.770 56.287 0.000 0.000 0.937 81 K CB -0.248 32.252 32.500 0.000 0.000 0.718 81 K HN 0.182 nan 8.250 nan 0.000 0.438 82 S N 0.941 116.642 115.700 0.003 0.000 2.571 82 S HA -0.097 4.373 4.470 -0.000 0.000 0.245 82 S C 1.561 176.162 174.600 0.002 0.000 0.976 82 S CA 0.846 59.048 58.200 0.003 0.000 0.954 82 S CB -0.200 63.002 63.200 0.004 0.000 0.756 82 S HN 0.234 nan 8.310 nan 0.000 0.535 83 R N -1.041 119.461 120.500 0.002 0.000 2.306 83 R HA 0.353 4.693 4.340 -0.000 0.000 0.183 83 R C 2.095 178.395 176.300 0.001 0.000 0.937 83 R CA 0.087 56.188 56.100 0.002 0.000 1.118 83 R CB -0.680 29.621 30.300 0.002 0.000 1.224 83 R HN 0.234 nan 8.270 nan 0.000 0.597 84 L N 2.515 123.738 121.223 0.000 0.000 1.965 84 L HA -0.261 4.079 4.340 -0.000 0.000 0.226 84 L C 2.347 179.217 176.870 -0.000 0.000 1.083 84 L CA 2.433 57.273 54.840 -0.000 0.000 0.790 84 L CB -0.794 41.265 42.059 -0.001 0.000 0.898 84 L HN 0.320 nan 8.230 nan 0.000 0.439 85 M N -1.341 118.259 119.600 -0.000 0.000 2.175 85 M HA -0.189 4.291 4.480 -0.000 0.000 0.264 85 M C 2.277 178.577 176.300 0.000 0.000 1.063 85 M CA 1.837 57.137 55.300 -0.000 0.000 1.119 85 M CB -0.977 31.623 32.600 -0.000 0.000 1.377 85 M HN 0.163 nan 8.290 nan 0.000 0.415 86 R N 1.035 121.535 120.500 0.001 0.000 2.154 86 R HA -0.214 4.126 4.340 -0.000 0.000 0.248 86 R C 1.974 178.274 176.300 0.001 0.000 1.155 86 R CA 2.105 58.206 56.100 0.001 0.000 0.979 86 R CB -0.108 30.192 30.300 0.001 0.000 0.869 86 R HN 0.359 nan 8.270 nan 0.000 0.452 87 K N -0.205 120.195 120.400 0.001 0.000 2.078 87 K HA 0.034 4.354 4.320 -0.000 0.000 0.203 87 K C 1.851 178.451 176.600 0.000 0.000 1.043 87 K CA 1.112 57.399 56.287 0.001 0.000 0.960 87 K CB -0.216 32.285 32.500 0.000 0.000 0.761 87 K HN 0.009 nan 8.250 nan 0.000 0.448 88 V N 1.661 121.575 119.914 0.000 0.000 2.428 88 V HA -0.312 3.808 4.120 -0.000 0.000 0.255 88 V C 2.501 178.595 176.094 0.000 0.000 1.080 88 V CA 2.326 64.626 62.300 -0.000 0.000 1.083 88 V CB -0.577 31.246 31.823 -0.000 0.000 0.665 88 V HN 0.350 nan 8.190 nan 0.000 0.461 89 R N -0.335 120.165 120.500 0.000 0.000 2.066 89 R HA -0.178 4.162 4.340 -0.000 0.000 0.232 89 R C 2.446 178.747 176.300 0.000 0.000 1.131 89 R CA 1.684 57.784 56.100 0.000 0.000 0.955 89 R CB -0.158 30.142 30.300 0.000 0.000 0.851 89 R HN 0.621 nan 8.270 nan 0.000 0.432 90 Q N 0.059 119.859 119.800 0.000 0.000 2.119 90 Q HA -0.111 4.229 4.340 -0.000 0.000 0.201 90 Q C 2.177 178.177 176.000 0.000 0.000 0.972 90 Q CA 1.441 57.245 55.803 0.000 0.000 0.847 90 Q CB -0.033 28.705 28.738 0.000 0.000 0.903 90 Q HN 0.354 nan 8.270 nan 0.000 0.433 91 L N 0.057 121.280 121.223 0.000 0.000 2.027 91 L HA -0.162 4.178 4.340 -0.000 0.000 0.206 91 L C 2.269 179.139 176.870 0.000 0.000 1.074 91 L CA 0.935 55.776 54.840 0.000 0.000 0.745 91 L CB -0.395 41.664 42.059 0.000 0.000 0.898 91 L HN 0.244 nan 8.230 nan 0.000 0.433 92 L N -0.173 121.051 121.223 0.000 0.000 2.201 92 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 92 L C 2.753 179.623 176.870 0.000 0.000 1.105 92 L CA 0.766 55.606 54.840 -0.000 0.000 0.775 92 L CB -0.438 41.621 42.059 -0.000 0.000 0.913 92 L HN 0.377 nan 8.230 nan 0.000 0.440 93 E N 1.519 121.719 120.200 0.000 0.000 2.204 93 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 93 E C 1.088 177.688 176.600 0.000 0.000 0.990 93 E CA 0.835 57.235 56.400 0.000 0.000 0.821 93 E CB 0.072 29.772 29.700 0.000 0.000 0.750 93 E HN 0.356 nan 8.360 nan 0.000 0.477 94 A N 0.954 123.774 122.820 0.000 0.000 3.092 94 A HA 0.346 4.666 4.320 -0.000 0.000 0.278 94 A C 0.600 178.184 177.584 0.000 0.000 1.956 94 A CA 0.811 52.848 52.037 0.000 0.000 1.501 94 A CB -1.431 17.569 19.000 0.000 0.000 0.977 94 A HN 0.529 nan 8.150 nan 0.000 0.607 95 A N 0.031 122.851 122.820 0.000 0.000 2.237 95 A HA 0.052 4.372 4.320 -0.000 0.000 0.281 95 A C 1.243 178.827 177.584 -0.000 0.000 1.414 95 A CA 1.242 53.279 52.037 0.000 0.000 0.733 95 A CB -1.397 17.603 19.000 0.000 0.000 1.168 95 A HN 2.020 nan 8.150 nan 0.000 0.347 96 G N -0.419 108.381 108.800 -0.000 0.000 2.597 96 G HA2 0.653 4.613 3.960 -0.000 0.000 0.196 96 G HA3 0.653 4.613 3.960 -0.000 0.000 0.196 96 G C 0.907 175.807 174.900 -0.000 0.000 1.176 96 G CA 1.556 46.656 45.100 -0.000 0.000 0.747 96 G HN 2.625 nan 8.290 nan 0.000 0.821 97 A N 1.050 123.870 122.820 -0.000 0.000 1.597 97 A HA 0.022 4.342 4.320 -0.000 0.000 0.206 97 A C -1.757 175.827 177.584 -0.000 0.000 1.281 97 A CA 0.322 52.359 52.037 -0.000 0.000 0.662 97 A CB -1.341 17.659 19.000 -0.000 0.000 1.153 97 A HN 0.351 nan 8.150 nan 0.000 0.200 98 P HA 0.135 nan 4.420 nan 0.000 0.245 98 P C 0.625 177.925 177.300 -0.000 0.000 1.347 98 P CA 0.521 63.621 63.100 -0.000 0.000 1.314 98 P CB -0.208 31.492 31.700 -0.000 0.000 1.679 99 L N 2.782 124.005 121.223 -0.000 0.000 2.636 99 L HA 0.104 4.444 4.340 -0.000 0.000 0.163 99 L C 1.793 178.663 176.870 -0.000 0.000 1.052 99 L CA -0.822 54.017 54.840 -0.000 0.000 1.170 99 L CB -0.721 41.337 42.059 -0.000 0.000 1.864 99 L HN 0.051 nan 8.230 nan 0.000 0.472 100 I N 1.965 122.535 120.570 -0.000 0.000 2.766 100 I HA -0.236 3.934 4.170 -0.000 0.000 0.127 100 I C 1.044 177.161 176.117 -0.001 0.000 0.887 100 I CA 0.565 61.864 61.300 -0.001 0.000 2.784 100 I CB -1.404 36.595 38.000 -0.001 0.000 0.592 100 I HN 0.610 nan 8.210 nan 0.000 0.353 101 G N 2.990 111.790 108.800 -0.000 0.000 2.735 101 G HA2 0.178 4.138 3.960 -0.000 0.000 0.314 101 G HA3 0.178 4.138 3.960 -0.000 0.000 0.314 101 G C 0.698 175.598 174.900 -0.000 0.000 0.407 101 G CA 0.513 45.612 45.100 -0.000 0.000 1.432 101 G HN 1.057 nan 8.290 nan 0.000 0.308 102 G N -0.432 108.367 108.800 -0.001 0.000 3.042 102 G HA2 0.729 4.689 3.960 -0.000 0.000 0.278 102 G HA3 0.729 4.689 3.960 -0.000 0.000 0.278 102 G C 1.128 176.027 174.900 -0.001 0.000 1.371 102 G CA 0.151 45.251 45.100 -0.001 0.000 1.009 102 G HN 1.293 nan 8.290 nan 0.000 0.523 103 G N -0.248 108.551 108.800 -0.001 0.000 3.191 103 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.357 103 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.357 103 G C 0.888 175.787 174.900 -0.000 0.000 1.651 103 G CA 1.245 46.344 45.100 -0.001 0.000 1.737 103 G HN 1.211 nan 8.290 nan 0.000 0.865 104 L N 2.232 123.455 121.223 -0.000 0.000 2.360 104 L HA 0.509 4.849 4.340 -0.000 0.000 0.276 104 L C 1.019 177.889 176.870 0.000 0.000 1.121 104 L CA 0.110 54.950 54.840 0.000 0.000 0.845 104 L CB 0.822 42.881 42.059 0.000 0.000 1.143 104 L HN 0.670 nan 8.230 nan 0.000 0.452 105 S N 4.346 120.046 115.700 0.000 0.000 2.654 105 S HA 0.741 5.211 4.470 -0.000 0.000 0.283 105 S C 0.253 174.853 174.600 0.000 0.000 1.180 105 S CA -0.512 57.688 58.200 0.000 0.000 1.021 105 S CB 1.662 64.862 63.200 0.001 0.000 1.018 105 S HN 0.877 nan 8.310 nan 0.000 0.532 106 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