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 1t6a_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXNTDLKLPA GKTXTIEDVK QLLERYQXAL KKTGEQLGWA YEQAAFPYTV DATA SEQUENCE RIHESVLYLQ GDGRLYKGXA ISVRTAGEET FIDIALPPGA THGDKGKANE DATA SEQUENCE FSKWLAKTLG GELHLFSGRT XVFG 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.583 177.584 -0.002 0.000 1.274 0 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 0 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 T N 0.821 115.367 114.554 -0.014 0.000 2.856 3 T HA 0.602 4.952 4.350 -0.000 0.000 0.283 3 T C -1.612 173.077 174.700 -0.018 0.000 1.008 3 T CA -0.703 61.387 62.100 -0.016 0.000 0.997 3 T CB 0.810 69.666 68.868 -0.021 0.000 0.992 3 T HN 0.570 nan 8.240 nan 0.000 0.454 4 D N 2.070 122.460 120.400 -0.017 0.000 2.732 4 D HA 0.385 5.024 4.640 -0.000 0.000 0.229 4 D C -1.246 175.044 176.300 -0.018 0.000 1.152 4 D CA -0.808 53.182 54.000 -0.017 0.000 0.854 4 D CB 2.213 43.005 40.800 -0.013 0.000 1.590 4 D HN 0.320 nan 8.370 nan 0.000 0.468 5 L N 1.047 122.258 121.223 -0.020 0.000 2.280 5 L HA 0.372 4.712 4.340 -0.000 0.000 0.287 5 L C -0.200 176.662 176.870 -0.015 0.000 1.023 5 L CA -0.505 54.324 54.840 -0.019 0.000 0.819 5 L CB 1.174 43.218 42.059 -0.024 0.000 1.212 5 L HN 0.470 nan 8.230 nan 0.000 0.420 6 K N 5.670 126.063 120.400 -0.012 0.000 2.310 6 K HA 0.380 4.700 4.320 -0.000 0.000 0.290 6 K C -0.681 175.914 176.600 -0.009 0.000 1.077 6 K CA -0.379 55.902 56.287 -0.010 0.000 0.922 6 K CB 0.296 32.792 32.500 -0.008 0.000 1.057 6 K HN 0.727 nan 8.250 nan 0.000 0.479 7 L N 5.729 126.947 121.223 -0.009 0.000 2.473 7 L HA 0.196 4.536 4.340 -0.000 0.000 0.268 7 L C -1.659 175.208 176.870 -0.006 0.000 1.215 7 L CA -1.984 52.851 54.840 -0.008 0.000 0.823 7 L CB -0.035 42.019 42.059 -0.007 0.000 1.099 7 L HN 0.608 nan 8.230 nan 0.000 0.483 8 P HA 0.052 nan 4.420 nan 0.000 0.267 8 P C -0.675 176.623 177.300 -0.004 0.000 1.200 8 P CA -0.327 62.770 63.100 -0.004 0.000 0.772 8 P CB 0.465 32.162 31.700 -0.004 0.000 0.855 9 A N 2.452 125.270 122.820 -0.003 0.000 2.567 9 A HA 0.369 4.689 4.320 -0.000 0.000 0.240 9 A C 1.598 179.180 177.584 -0.002 0.000 1.053 9 A CA 0.853 52.889 52.037 -0.003 0.000 0.755 9 A CB -1.369 17.629 19.000 -0.002 0.000 0.978 9 A HN 0.932 nan 8.150 nan 0.000 0.507 10 G N 1.045 109.843 108.800 -0.002 0.000 2.225 10 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.254 10 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.254 10 G C 0.387 175.285 174.900 -0.002 0.000 0.988 10 G CA 0.793 45.892 45.100 -0.002 0.000 0.625 10 G HN 1.161 nan 8.290 nan 0.000 0.527 11 K N 2.182 122.580 120.400 -0.003 0.000 2.322 11 K HA 0.596 4.916 4.320 -0.000 0.000 0.283 11 K C 0.961 177.559 176.600 -0.003 0.000 1.042 11 K CA 0.502 56.788 56.287 -0.003 0.000 0.958 11 K CB 0.565 33.063 32.500 -0.003 0.000 0.984 11 K HN 0.472 nan 8.250 nan 0.000 0.473 15 I N 1.232 121.801 120.570 -0.001 0.000 2.361 15 I HA -0.030 4.140 4.170 -0.000 0.000 0.251 15 I C 2.204 178.322 176.117 0.002 0.000 1.133 15 I CA 1.577 62.877 61.300 -0.000 0.000 1.413 15 I CB -0.455 37.545 38.000 -0.000 0.000 1.073 15 I HN 0.698 nan 8.210 nan 0.000 0.424 16 E N 0.365 120.566 120.200 0.002 0.000 2.106 16 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 16 E C 1.802 178.405 176.600 0.005 0.000 0.984 16 E CA 1.154 57.557 56.400 0.004 0.000 0.806 16 E CB -0.451 29.251 29.700 0.004 0.000 0.750 16 E HN 0.548 nan 8.360 nan 0.000 0.458 17 D N 0.676 121.078 120.400 0.004 0.000 2.117 17 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 17 D C 2.143 178.446 176.300 0.005 0.000 0.987 17 D CA 0.730 54.733 54.000 0.004 0.000 0.829 17 D CB -0.166 40.635 40.800 0.002 0.000 0.961 17 D HN 0.021 nan 8.370 nan 0.000 0.460 18 V N 1.276 121.191 119.914 0.002 0.000 2.407 18 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 18 V C 2.471 178.569 176.094 0.007 0.000 1.055 18 V CA 1.328 63.628 62.300 -0.000 0.000 1.049 18 V CB -0.418 31.402 31.823 -0.005 0.000 0.662 18 V HN 0.173 nan 8.190 nan 0.000 0.455 19 K N 0.124 120.530 120.400 0.009 0.000 2.057 19 K HA -0.281 4.039 4.320 -0.000 0.000 0.207 19 K C 2.304 178.917 176.600 0.021 0.000 1.049 19 K CA 2.105 58.401 56.287 0.015 0.000 0.931 19 K CB -0.056 32.452 32.500 0.012 0.000 0.714 19 K HN 0.532 nan 8.250 nan 0.000 0.440 20 Q N 0.895 120.705 119.800 0.018 0.000 2.124 20 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 20 Q C 1.944 177.963 176.000 0.030 0.000 0.977 20 Q CA 1.297 57.113 55.803 0.021 0.000 0.850 20 Q CB -0.120 28.627 28.738 0.015 0.000 0.901 20 Q HN 0.347 nan 8.270 nan 0.000 0.429 21 L N -0.309 120.931 121.223 0.027 0.000 2.093 21 L HA -0.126 4.213 4.340 -0.000 0.000 0.208 21 L C 2.252 179.162 176.870 0.066 0.000 1.085 21 L CA 0.762 55.623 54.840 0.036 0.000 0.755 21 L CB -0.327 41.740 42.059 0.013 0.000 0.904 21 L HN 0.300 nan 8.230 nan 0.000 0.435 22 L N -0.611 120.648 121.223 0.059 0.000 2.093 22 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 22 L C 2.481 179.426 176.870 0.125 0.000 1.085 22 L CA 1.197 56.097 54.840 0.101 0.000 0.755 22 L CB -0.342 41.757 42.059 0.067 0.000 0.904 22 L HN 0.292 nan 8.230 nan 0.000 0.435 23 E N -0.200 120.045 120.200 0.075 0.000 2.072 23 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 23 E C 2.310 178.944 176.600 0.056 0.000 0.985 23 E CA 0.847 57.279 56.400 0.054 0.000 0.801 23 E CB -0.012 29.708 29.700 0.033 0.000 0.750 23 E HN 0.365 nan 8.360 nan 0.000 0.452 24 R N -0.189 120.351 120.500 0.066 0.000 2.105 24 R HA -0.187 4.153 4.340 -0.000 0.000 0.239 24 R C 2.274 178.635 176.300 0.101 0.000 1.135 24 R CA 1.378 57.517 56.100 0.066 0.000 0.967 24 R CB -0.341 29.996 30.300 0.062 0.000 0.861 24 R HN 0.249 nan 8.270 nan 0.000 0.442 25 Y N 1.816 122.116 120.300 0.000 0.000 2.181 25 Y HA -0.128 4.422 4.550 -0.000 0.000 0.288 25 Y C 0.895 176.796 175.900 0.002 0.000 1.146 25 Y CA 1.154 59.255 58.100 0.001 0.000 1.164 25 Y CB -0.240 38.221 38.460 0.001 0.000 0.982 25 Y HN 0.056 nan 8.280 nan 0.000 0.515 29 L N 0.830 121.903 121.223 -0.249 0.000 2.093 29 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 29 L C 2.450 179.246 176.870 -0.122 0.000 1.085 29 L CA 1.939 56.641 54.840 -0.229 0.000 0.755 29 L CB -0.298 41.565 42.059 -0.326 0.000 0.904 29 L HN 0.571 nan 8.230 nan 0.000 0.435 30 K N 0.879 121.219 120.400 -0.100 0.000 2.057 30 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 30 K C 2.093 178.669 176.600 -0.040 0.000 1.049 30 K CA 1.459 57.712 56.287 -0.057 0.000 0.931 30 K CB 0.076 32.549 32.500 -0.046 0.000 0.714 30 K HN 0.215 nan 8.250 nan 0.000 0.440 31 K N -0.275 120.098 120.400 -0.045 0.000 2.097 31 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 31 K C 2.102 178.686 176.600 -0.026 0.000 1.049 31 K CA 1.784 58.051 56.287 -0.034 0.000 0.933 31 K CB -0.095 32.383 32.500 -0.037 0.000 0.717 31 K HN 0.177 nan 8.250 nan 0.000 0.442 32 T N 0.377 114.912 114.554 -0.032 0.000 2.746 32 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 32 T C 1.938 176.641 174.700 0.005 0.000 1.039 32 T CA 1.504 63.595 62.100 -0.015 0.000 1.142 32 T CB -0.517 68.336 68.868 -0.026 0.000 0.866 32 T HN 0.487 nan 8.240 nan 0.000 0.444 33 G N 1.258 110.054 108.800 -0.007 0.000 2.440 33 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 33 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 33 G C 1.439 176.360 174.900 0.035 0.000 1.154 33 G CA 0.802 45.907 45.100 0.008 0.000 0.767 33 G HN 0.522 nan 8.290 nan 0.000 0.552 34 E N 0.051 120.269 120.200 0.031 0.000 2.110 34 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 34 E C 2.663 179.329 176.600 0.111 0.000 0.988 34 E CA 0.972 57.407 56.400 0.058 0.000 0.804 34 E CB -0.106 29.610 29.700 0.027 0.000 0.745 34 E HN 0.552 nan 8.360 nan 0.000 0.458 35 Q N 0.299 120.149 119.800 0.084 0.000 2.079 35 Q HA -0.124 4.216 4.340 -0.000 0.000 0.200 35 Q C 2.289 178.430 176.000 0.234 0.000 0.974 35 Q CA 0.954 56.838 55.803 0.134 0.000 0.840 35 Q CB -0.040 28.734 28.738 0.061 0.000 0.898 35 Q HN 0.297 nan 8.270 nan 0.000 0.430 36 L N -0.366 120.948 121.223 0.153 0.000 2.093 36 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 36 L C 2.361 179.336 176.870 0.174 0.000 1.085 36 L CA 1.100 56.027 54.840 0.146 0.000 0.755 36 L CB -0.689 41.421 42.059 0.085 0.000 0.904 36 L HN 0.312 nan 8.230 nan 0.000 0.435 37 G N -0.736 108.165 108.800 0.168 0.000 2.404 37 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.215 37 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.215 37 G C 1.303 176.349 174.900 0.243 0.000 1.174 37 G CA 0.464 45.670 45.100 0.177 0.000 0.780 37 G HN 0.503 nan 8.290 nan 0.000 0.537 38 W N 1.957 123.298 121.300 0.068 0.000 2.342 38 W HA -0.012 4.648 4.660 -0.000 0.000 0.297 38 W C 2.650 179.197 176.519 0.048 0.000 1.213 38 W CA 2.267 59.641 57.345 0.049 0.000 1.251 38 W CB -0.095 29.380 29.460 0.025 0.000 1.136 38 W HN 0.252 nan 8.180 nan 0.000 0.526 39 A N -0.570 122.333 122.820 0.138 0.000 1.933 39 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 39 A C 1.849 179.352 177.584 -0.136 0.000 1.175 39 A CA 1.697 53.678 52.037 -0.093 0.000 0.628 39 A CB -1.595 17.478 19.000 0.121 0.000 0.814 39 A HN 0.610 nan 8.150 nan 0.000 0.444 40 Y N 0.840 121.081 120.300 -0.098 0.000 2.145 40 Y HA -0.205 4.345 4.550 -0.000 0.000 0.286 40 Y C 2.203 178.020 175.900 -0.139 0.000 1.145 40 Y CA 2.233 60.281 58.100 -0.086 0.000 1.148 40 Y CB -0.391 38.049 38.460 -0.033 0.000 0.981 40 Y HN 0.478 nan 8.280 nan 0.000 0.507 41 E N -0.410 119.655 120.200 -0.226 0.000 2.085 41 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 41 E C 2.141 178.501 176.600 -0.400 0.000 0.994 41 E CA 1.475 57.689 56.400 -0.310 0.000 0.801 41 E CB -0.102 29.483 29.700 -0.192 0.000 0.743 41 E HN 0.520 nan 8.360 nan 0.000 0.453 42 Q N -0.177 119.303 119.800 -0.533 0.000 2.079 42 Q HA -0.061 4.279 4.340 -0.000 0.000 0.200 42 Q C 2.110 177.867 176.000 -0.404 0.000 0.974 42 Q CA 1.398 56.890 55.803 -0.518 0.000 0.840 42 Q CB -0.369 27.895 28.738 -0.789 0.000 0.898 42 Q HN 0.273 nan 8.270 nan 0.000 0.430 43 A N 0.726 123.313 122.820 -0.388 0.000 1.968 43 A HA 0.080 4.400 4.320 -0.000 0.000 0.217 43 A C 2.201 179.566 177.584 -0.365 0.000 1.169 43 A CA 1.484 53.331 52.037 -0.315 0.000 0.638 43 A CB -0.405 18.468 19.000 -0.212 0.000 0.812 43 A HN 0.318 nan 8.150 nan 0.000 0.446 44 A N -2.462 120.084 122.820 -0.456 0.000 2.067 44 A HA 0.312 4.632 4.320 -0.000 0.000 0.217 44 A C 0.668 178.140 177.584 -0.187 0.000 1.156 44 A CA 0.673 52.465 52.037 -0.408 0.000 0.683 44 A CB -0.220 18.356 19.000 -0.707 0.000 0.808 44 A HN 0.572 nan 8.150 nan 0.000 0.455 45 F N 0.784 120.506 119.950 -0.380 0.000 2.710 45 F HA 0.372 4.899 4.527 -0.000 0.000 0.345 45 F C -2.507 173.061 175.800 -0.387 0.000 1.362 45 F CA -2.353 55.478 58.000 -0.283 0.000 1.175 45 F CB 1.912 40.783 39.000 -0.215 0.000 1.561 45 F HN -0.036 nan 8.300 nan 0.000 0.593 46 P HA 0.135 nan 4.420 nan 0.000 0.220 46 P C -1.482 175.088 177.300 -1.216 0.000 1.778 46 P CA 0.351 62.864 63.100 -0.979 0.000 0.912 46 P CB -0.459 30.475 31.700 -1.277 0.000 1.861 47 Y N -1.458 118.446 120.300 -0.660 0.000 2.553 47 Y HA 0.433 4.983 4.550 -0.000 0.000 0.347 47 Y C 0.689 176.433 175.900 -0.260 0.000 1.019 47 Y CA -0.761 57.012 58.100 -0.545 0.000 1.032 47 Y CB 1.619 39.560 38.460 -0.865 0.000 1.284 47 Y HN -0.272 nan 8.280 nan 0.000 0.466 48 T N 2.316 116.892 114.554 0.037 0.000 2.794 48 T HA 0.541 4.891 4.350 -0.000 0.000 0.280 48 T C -0.744 174.010 174.700 0.089 0.000 0.987 48 T CA -0.638 61.506 62.100 0.073 0.000 0.993 48 T CB 1.018 69.911 68.868 0.042 0.000 0.939 48 T HN 0.304 nan 8.240 nan 0.000 0.449 49 V N 5.177 125.158 119.914 0.112 0.000 2.407 49 V HA 0.572 4.692 4.120 -0.000 0.000 0.278 49 V C 0.295 176.439 176.094 0.084 0.000 1.037 49 V CA -0.744 61.613 62.300 0.095 0.000 0.900 49 V CB 0.888 32.772 31.823 0.102 0.000 0.983 49 V HN 0.857 nan 8.190 nan 0.000 0.459 50 R N 4.510 125.072 120.500 0.104 0.000 2.795 50 R HA 0.806 5.146 4.340 -0.000 0.000 0.275 50 R C -1.279 175.122 176.300 0.168 0.000 0.981 50 R CA -0.865 55.306 56.100 0.118 0.000 0.917 50 R CB 2.438 32.801 30.300 0.104 0.000 1.202 50 R HN 0.617 nan 8.270 nan 0.000 0.469 51 I N 1.468 122.132 120.570 0.156 0.000 2.404 51 I HA 0.385 4.555 4.170 -0.000 0.000 0.293 51 I C -1.538 174.734 176.117 0.258 0.000 0.992 51 I CA -0.867 60.537 61.300 0.173 0.000 1.149 51 I CB 1.414 39.470 38.000 0.094 0.000 1.315 51 I HN 0.855 nan 8.210 nan 0.000 0.446 52 H N 6.337 125.531 119.070 0.206 0.000 2.934 52 H HA 0.312 4.868 4.556 -0.000 0.000 0.340 52 H C -0.841 174.594 175.328 0.177 0.000 1.008 52 H CA -0.394 55.759 56.048 0.175 0.000 1.317 52 H CB 0.984 30.840 29.762 0.156 0.000 1.670 52 H HN 0.695 nan 8.280 nan 0.000 0.516 53 E N 3.674 123.680 120.200 -0.324 0.000 2.252 53 E HA -0.247 4.103 4.350 -0.000 0.000 0.218 53 E C -0.304 176.250 176.600 -0.077 0.000 1.253 53 E CA 0.756 57.008 56.400 -0.247 0.000 0.705 53 E CB -1.511 27.973 29.700 -0.360 0.000 1.172 53 E HN 0.860 nan 8.360 nan 0.000 0.369 54 S N -2.834 112.846 115.700 -0.033 0.000 3.445 54 S HA -0.209 4.261 4.470 -0.000 0.000 0.319 54 S C 0.038 174.621 174.600 -0.028 0.000 1.209 54 S CA 1.017 59.208 58.200 -0.016 0.000 0.934 54 S CB -0.718 62.472 63.200 -0.017 0.000 0.999 54 S HN 0.351 nan 8.310 nan 0.000 0.582 55 V N 1.546 121.438 119.914 -0.037 0.000 2.540 55 V HA 0.472 4.592 4.120 -0.000 0.000 0.302 55 V C 0.193 176.152 176.094 -0.225 0.000 1.035 55 V CA -0.722 61.476 62.300 -0.170 0.000 0.873 55 V CB 1.867 33.529 31.823 -0.268 0.000 0.992 55 V HN 0.337 nan 8.190 nan 0.000 0.428 56 L N 5.218 126.289 121.223 -0.254 0.000 2.281 56 L HA 0.441 4.781 4.340 -0.000 0.000 0.285 56 L C -1.087 175.580 176.870 -0.339 0.000 1.074 56 L CA -0.211 54.523 54.840 -0.177 0.000 0.817 56 L CB 0.395 42.398 42.059 -0.092 0.000 1.168 56 L HN 0.556 nan 8.230 nan 0.000 0.434 57 Y N 4.011 124.311 120.300 -0.000 0.000 2.331 57 Y HA 0.399 4.949 4.550 -0.000 0.000 0.338 57 Y C -0.295 175.574 175.900 -0.053 0.000 0.976 57 Y CA -0.785 57.300 58.100 -0.024 0.000 1.137 57 Y CB 1.344 39.804 38.460 -0.000 0.000 1.172 57 Y HN 0.321 nan 8.280 nan 0.000 0.478 58 L N 3.861 125.079 121.223 -0.008 0.000 2.264 58 L HA 0.339 4.679 4.340 -0.000 0.000 0.289 58 L C -0.122 176.763 176.870 0.025 0.000 1.044 58 L CA -0.341 54.436 54.840 -0.103 0.000 0.807 58 L CB 1.289 43.041 42.059 -0.512 0.000 1.192 58 L HN 0.586 nan 8.230 nan 0.000 0.425 59 Q N 2.030 121.893 119.800 0.104 0.000 2.290 59 Q HA 0.587 4.927 4.340 -0.000 0.000 0.259 59 Q C -0.005 176.094 176.000 0.166 0.000 0.941 59 Q CA -0.655 55.221 55.803 0.121 0.000 0.912 59 Q CB 1.445 30.218 28.738 0.059 0.000 1.244 59 Q HN 0.807 nan 8.270 nan 0.000 0.441 60 G N 3.334 112.240 108.800 0.177 0.000 2.403 60 G HA2 0.106 4.066 3.960 -0.000 0.000 0.259 60 G HA3 0.106 4.066 3.960 -0.000 0.000 0.259 60 G C -0.546 174.322 174.900 -0.054 0.000 1.244 60 G CA -0.475 44.634 45.100 0.016 0.000 0.849 60 G HN 0.685 nan 8.290 nan 0.000 0.532 61 D N 1.162 121.456 120.400 -0.177 0.000 2.383 61 D HA 0.444 5.084 4.640 -0.000 0.000 0.252 61 D C 1.158 177.464 176.300 0.009 0.000 1.166 61 D CA 1.447 55.393 54.000 -0.091 0.000 0.879 61 D CB 1.200 41.906 40.800 -0.156 0.000 1.164 61 D HN 0.869 nan 8.370 nan 0.000 0.462 62 G N 2.781 111.581 108.800 0.001 0.000 2.750 62 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.228 62 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.228 62 G C 0.931 175.826 174.900 -0.008 0.000 1.367 62 G CA 0.161 45.261 45.100 0.002 0.000 0.871 62 G HN 0.642 nan 8.290 nan 0.000 0.560 63 R N -0.396 120.083 120.500 -0.035 0.000 2.235 63 R HA 0.174 4.514 4.340 -0.000 0.000 0.213 63 R C 2.142 178.376 176.300 -0.109 0.000 1.059 63 R CA 1.658 57.725 56.100 -0.055 0.000 0.997 63 R CB -0.253 30.016 30.300 -0.051 0.000 0.884 63 R HN 0.492 nan 8.270 nan 0.000 0.462 64 L N -0.106 120.999 121.223 -0.196 0.000 2.509 64 L HA 0.171 4.510 4.340 -0.000 0.000 0.222 64 L C -0.109 176.350 176.870 -0.685 0.000 1.123 64 L CA 0.220 54.794 54.840 -0.443 0.000 0.856 64 L CB 0.086 41.791 42.059 -0.591 0.000 0.985 64 L HN 0.086 nan 8.230 nan 0.000 0.456 65 Y N -1.090 119.165 120.300 -0.075 0.000 2.354 65 Y HA 0.239 4.789 4.550 -0.000 0.000 0.330 65 Y C 0.680 176.570 175.900 -0.016 0.000 1.011 65 Y CA -0.990 57.067 58.100 -0.072 0.000 1.099 65 Y CB 1.640 39.940 38.460 -0.267 0.000 1.179 65 Y HN -0.238 nan 8.280 nan 0.000 0.442 66 K N 2.167 122.665 120.400 0.164 0.000 2.063 66 K HA 0.517 4.837 4.320 -0.000 0.000 0.204 66 K C 0.584 177.284 176.600 0.166 0.000 1.039 66 K CA 1.112 57.470 56.287 0.117 0.000 0.957 66 K CB 0.212 32.751 32.500 0.066 0.000 0.764 66 K HN 0.934 nan 8.250 nan 0.000 0.447 70 I N 2.342 122.785 120.570 -0.211 0.000 2.465 70 I HA 0.672 4.842 4.170 -0.000 0.000 0.291 70 I C 0.343 176.401 176.117 -0.098 0.000 1.014 70 I CA -0.520 60.728 61.300 -0.088 0.000 1.093 70 I CB 2.286 40.273 38.000 -0.023 0.000 1.267 70 I HN 0.819 nan 8.210 nan 0.000 0.431 71 S N 4.393 120.071 115.700 -0.036 0.000 2.638 71 S HA 0.743 5.212 4.470 -0.000 0.000 0.274 71 S C -0.974 173.643 174.600 0.029 0.000 1.157 71 S CA -0.831 57.354 58.200 -0.025 0.000 0.826 71 S CB 2.102 65.273 63.200 -0.047 0.000 1.139 71 S HN 0.228 nan 8.310 nan 0.000 0.474 72 V N 1.396 121.330 119.914 0.033 0.000 2.472 72 V HA 0.690 4.810 4.120 -0.000 0.000 0.290 72 V C 0.145 176.282 176.094 0.071 0.000 1.037 72 V CA -0.641 61.697 62.300 0.064 0.000 0.908 72 V CB 1.364 33.219 31.823 0.052 0.000 0.985 72 V HN 0.961 nan 8.190 nan 0.000 0.454 73 R N 2.600 123.176 120.500 0.126 0.000 2.621 73 R HA 0.714 5.054 4.340 -0.000 0.000 0.292 73 R C -0.637 175.798 176.300 0.225 0.000 0.969 73 R CA -0.291 55.883 56.100 0.124 0.000 0.887 73 R CB 2.009 32.343 30.300 0.055 0.000 1.180 73 R HN 0.874 nan 8.270 nan 0.000 0.450 74 T N 0.523 115.171 114.554 0.156 0.000 2.863 74 T HA 0.820 5.170 4.350 -0.000 0.000 0.285 74 T C -0.777 174.014 174.700 0.152 0.000 1.009 74 T CA -0.817 61.389 62.100 0.177 0.000 0.989 74 T CB 1.910 70.835 68.868 0.096 0.000 1.004 74 T HN 0.642 nan 8.240 nan 0.000 0.455 75 A N 1.840 124.781 122.820 0.202 0.000 2.442 75 A HA 0.853 5.173 4.320 -0.000 0.000 0.284 75 A C 0.825 178.484 177.584 0.125 0.000 1.058 75 A CA 0.011 52.130 52.037 0.136 0.000 0.738 75 A CB 0.624 19.698 19.000 0.122 0.000 1.242 75 A HN 2.238 nan 8.150 nan 0.000 0.421 76 G N 2.243 111.087 108.800 0.073 0.000 2.591 76 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.298 76 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.298 76 G C 0.447 175.377 174.900 0.049 0.000 1.195 76 G CA 0.875 46.008 45.100 0.054 0.000 0.989 76 G HN 0.901 nan 8.290 nan 0.000 0.551 77 E N 1.783 122.005 120.200 0.037 0.000 2.444 77 E HA 0.244 4.594 4.350 -0.000 0.000 0.191 77 E C 0.396 176.996 176.600 0.000 0.000 1.041 77 E CA 0.045 56.455 56.400 0.017 0.000 0.883 77 E CB 0.237 29.940 29.700 0.005 0.000 1.024 77 E HN 0.565 nan 8.360 nan 0.000 0.470 78 E N 0.520 120.734 120.200 0.024 0.000 2.242 78 E HA 0.310 4.660 4.350 -0.000 0.000 0.275 78 E C -0.549 176.017 176.600 -0.056 0.000 1.002 78 E CA -0.219 56.143 56.400 -0.063 0.000 0.841 78 E CB 1.856 31.550 29.700 -0.011 0.000 1.109 78 E HN -0.136 nan 8.360 nan 0.000 0.394 79 T N 2.057 116.448 114.554 -0.272 0.000 2.886 79 T HA 0.543 4.893 4.350 -0.000 0.000 0.292 79 T C -1.081 173.396 174.700 -0.370 0.000 1.012 79 T CA -0.641 61.378 62.100 -0.135 0.000 0.982 79 T CB 0.508 69.337 68.868 -0.065 0.000 1.018 79 T HN 0.246 nan 8.240 nan 0.000 0.451 80 F N 1.182 121.145 119.950 0.021 0.000 2.588 80 F HA 0.647 5.174 4.527 -0.000 0.000 0.314 80 F C -0.182 175.634 175.800 0.026 0.000 1.069 80 F CA -1.263 56.755 58.000 0.031 0.000 0.931 80 F CB 1.541 40.567 39.000 0.045 0.000 1.260 80 F HN 0.302 nan 8.300 nan 0.000 0.465 81 I N 2.359 123.054 120.570 0.208 0.000 2.339 81 I HA 0.286 4.456 4.170 -0.000 0.000 0.290 81 I C -1.016 175.198 176.117 0.162 0.000 0.994 81 I CA -0.569 60.820 61.300 0.149 0.000 1.191 81 I CB 1.161 39.219 38.000 0.097 0.000 1.343 81 I HN 0.446 nan 8.210 nan 0.000 0.458 82 D N 7.388 127.862 120.400 0.124 0.000 2.192 82 D HA 0.534 5.174 4.640 -0.000 0.000 0.246 82 D C -0.366 175.985 176.300 0.085 0.000 1.042 82 D CA -0.099 53.959 54.000 0.097 0.000 0.847 82 D CB 2.516 43.343 40.800 0.045 0.000 1.186 82 D HN 0.283 nan 8.370 nan 0.000 0.461 83 I N 1.664 122.295 120.570 0.102 0.000 2.411 83 I HA 0.411 4.581 4.170 -0.000 0.000 0.284 83 I C -0.179 175.974 176.117 0.059 0.000 1.012 83 I CA -0.768 60.586 61.300 0.091 0.000 1.119 83 I CB 1.655 39.752 38.000 0.161 0.000 1.261 83 I HN 0.249 nan 8.210 nan 0.000 0.448 84 A N 7.955 130.780 122.820 0.007 0.000 2.276 84 A HA 0.759 5.079 4.320 -0.000 0.000 0.316 84 A C -0.572 176.991 177.584 -0.035 0.000 1.229 84 A CA -0.451 51.579 52.037 -0.011 0.000 0.851 84 A CB 0.583 19.576 19.000 -0.012 0.000 1.165 84 A HN 0.703 nan 8.150 nan 0.000 0.513 85 L N 4.737 125.919 121.223 -0.070 0.000 2.292 85 L HA 0.402 4.742 4.340 -0.000 0.000 0.284 85 L C -1.590 175.244 176.870 -0.061 0.000 1.065 85 L CA -1.686 53.101 54.840 -0.089 0.000 0.806 85 L CB 1.307 43.255 42.059 -0.186 0.000 1.175 85 L HN 0.600 nan 8.230 nan 0.000 0.431 86 P HA 0.233 nan 4.420 nan 0.000 0.274 86 P C -2.289 174.996 177.300 -0.025 0.000 1.246 86 P CA -1.378 61.716 63.100 -0.010 0.000 0.795 86 P CB 0.216 31.925 31.700 0.014 0.000 1.006 87 P HA -0.126 nan 4.420 nan 0.000 0.216 87 P C 1.370 178.659 177.300 -0.019 0.000 1.150 87 P CA 1.919 65.006 63.100 -0.020 0.000 0.843 87 P CB -0.385 31.308 31.700 -0.012 0.000 0.787 88 G N -1.207 107.586 108.800 -0.012 0.000 3.181 88 G HA2 0.273 4.233 3.960 -0.000 0.000 0.219 88 G HA3 0.273 4.233 3.960 -0.000 0.000 0.219 88 G C 0.422 175.318 174.900 -0.006 0.000 1.182 88 G CA 0.140 45.235 45.100 -0.008 0.000 0.791 88 G HN 0.425 nan 8.290 nan 0.000 0.537 89 A N 1.036 123.847 122.820 -0.014 0.000 2.511 89 A HA 0.501 4.821 4.320 -0.000 0.000 0.242 89 A C 1.122 178.705 177.584 -0.000 0.000 1.069 89 A CA 0.510 52.543 52.037 -0.007 0.000 0.763 89 A CB 0.036 19.010 19.000 -0.043 0.000 1.001 89 A HN 0.531 nan 8.150 nan 0.000 0.498 90 T N -0.537 114.029 114.554 0.020 0.000 2.847 90 T HA 0.294 4.644 4.350 -0.000 0.000 0.279 90 T C 1.078 175.810 174.700 0.053 0.000 0.984 90 T CA 0.577 62.688 62.100 0.019 0.000 0.988 90 T CB 0.460 69.306 68.868 -0.036 0.000 1.040 90 T HN 0.774 nan 8.240 nan 0.000 0.528 91 H N 1.077 120.134 119.070 -0.022 0.000 2.321 91 H HA -0.082 4.474 4.556 -0.000 0.000 0.295 91 H C 2.239 177.592 175.328 0.042 0.000 1.102 91 H CA 2.736 58.790 56.048 0.010 0.000 1.266 91 H CB -0.886 28.869 29.762 -0.013 0.000 1.363 91 H HN 0.789 nan 8.280 nan 0.000 0.492 92 G N -0.111 108.678 108.800 -0.017 0.000 2.421 92 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 92 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 92 G C 1.433 176.482 174.900 0.249 0.000 1.171 92 G CA 0.900 46.018 45.100 0.031 0.000 0.775 92 G HN 0.449 nan 8.290 nan 0.000 0.543 93 D N 0.747 121.297 120.400 0.251 0.000 2.123 93 D HA -0.076 4.564 4.640 -0.000 0.000 0.196 93 D C 2.469 178.866 176.300 0.161 0.000 0.992 93 D CA 0.937 55.103 54.000 0.277 0.000 0.833 93 D CB -0.131 40.776 40.800 0.179 0.000 0.954 93 D HN 0.321 nan 8.370 nan 0.000 0.455 94 K N 0.267 120.721 120.400 0.091 0.000 2.026 94 K HA -0.075 4.245 4.320 -0.000 0.000 0.208 94 K C 2.251 178.998 176.600 0.245 0.000 1.048 94 K CA 1.234 57.615 56.287 0.158 0.000 0.929 94 K CB -0.386 32.198 32.500 0.140 0.000 0.713 94 K HN 0.099 nan 8.250 nan 0.000 0.439 95 G N 2.074 110.931 108.800 0.095 0.000 2.446 95 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 95 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 95 G C 1.425 176.409 174.900 0.141 0.000 1.168 95 G CA 0.719 45.867 45.100 0.079 0.000 0.771 95 G HN 0.107 nan 8.290 nan 0.000 0.551 96 K N 0.930 121.434 120.400 0.173 0.000 2.097 96 K HA 0.065 4.385 4.320 -0.000 0.000 0.205 96 K C 2.866 179.587 176.600 0.202 0.000 1.050 96 K CA 1.128 57.525 56.287 0.184 0.000 0.938 96 K CB -0.687 31.951 32.500 0.232 0.000 0.718 96 K HN 0.282 nan 8.250 nan 0.000 0.442 97 A N 2.156 125.099 122.820 0.205 0.000 1.898 97 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 97 A C 1.985 179.734 177.584 0.276 0.000 1.181 97 A CA 1.515 53.700 52.037 0.246 0.000 0.620 97 A CB -0.419 18.734 19.000 0.255 0.000 0.819 97 A HN 0.253 nan 8.150 nan 0.000 0.442 98 N N 0.043 118.889 118.700 0.244 0.000 2.084 98 N HA -0.152 4.588 4.740 -0.000 0.000 0.190 98 N C 1.676 177.262 175.510 0.126 0.000 1.030 98 N CA 1.703 54.828 53.050 0.125 0.000 0.849 98 N CB -0.425 38.092 38.487 0.050 0.000 1.012 98 N HN 0.677 nan 8.380 nan 0.000 0.423 99 E N -0.293 120.004 120.200 0.160 0.000 2.051 99 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 99 E C 1.652 178.388 176.600 0.227 0.000 0.991 99 E CA 0.851 57.354 56.400 0.171 0.000 0.799 99 E CB -0.222 29.576 29.700 0.164 0.000 0.748 99 E HN 0.283 nan 8.360 nan 0.000 0.449 100 F N 1.528 121.553 119.950 0.125 0.000 2.186 100 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 100 F C 2.456 178.372 175.800 0.193 0.000 1.090 100 F CA 1.547 59.640 58.000 0.154 0.000 1.307 100 F CB -0.391 38.680 39.000 0.119 0.000 1.019 100 F HN -0.023 nan 8.300 nan 0.000 0.489 101 S N -0.080 115.617 115.700 -0.005 0.000 2.368 101 S HA -0.208 4.262 4.470 -0.000 0.000 0.224 101 S C 2.046 176.548 174.600 -0.163 0.000 1.029 101 S CA 1.264 59.390 58.200 -0.123 0.000 0.988 101 S CB -0.655 62.563 63.200 0.031 0.000 0.838 101 S HN 0.477 nan 8.310 nan 0.000 0.462 102 K N 0.046 120.413 120.400 -0.056 0.000 2.026 102 K HA -0.075 4.245 4.320 -0.000 0.000 0.208 102 K C 1.847 178.355 176.600 -0.153 0.000 1.048 102 K CA 1.517 57.762 56.287 -0.071 0.000 0.929 102 K CB -0.396 32.131 32.500 0.045 0.000 0.713 102 K HN 0.601 nan 8.250 nan 0.000 0.439 103 W N 1.520 122.683 121.300 -0.229 0.000 2.338 103 W HA -0.229 4.431 4.660 -0.000 0.000 0.304 103 W C 1.745 178.048 176.519 -0.360 0.000 1.212 103 W CA 1.121 58.325 57.345 -0.235 0.000 1.264 103 W CB -0.323 29.057 29.460 -0.133 0.000 1.142 103 W HN 0.009 nan 8.180 nan 0.000 0.512 104 L N 1.366 122.377 121.223 -0.354 0.000 2.012 104 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 104 L C 2.566 179.075 176.870 -0.601 0.000 1.073 104 L CA 2.743 57.249 54.840 -0.556 0.000 0.748 104 L CB -1.427 40.283 42.059 -0.582 0.000 0.891 104 L HN 0.084 nan 8.230 nan 0.000 0.431 105 A N -0.889 121.569 122.820 -0.604 0.000 1.902 105 A HA -0.234 4.085 4.320 -0.000 0.000 0.217 105 A C 2.310 179.203 177.584 -1.151 0.000 1.181 105 A CA 1.900 53.463 52.037 -0.790 0.000 0.623 105 A CB -0.489 18.013 19.000 -0.829 0.000 0.818 105 A HN 0.469 nan 8.150 nan 0.000 0.443 106 K N -0.837 118.855 120.400 -1.181 0.000 2.147 106 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 106 K C 1.993 178.227 176.600 -0.609 0.000 1.049 106 K CA 1.770 57.558 56.287 -0.831 0.000 0.936 106 K CB -0.285 31.912 32.500 -0.505 0.000 0.722 106 K HN 0.487 nan 8.250 nan 0.000 0.446 107 T N 1.043 115.138 114.554 -0.764 0.000 2.851 107 T HA 0.025 4.375 4.350 -0.000 0.000 0.262 107 T C 1.697 176.135 174.700 -0.438 0.000 1.043 107 T CA 0.857 62.542 62.100 -0.691 0.000 1.140 107 T CB 0.073 68.268 68.868 -1.121 0.000 0.872 107 T HN 0.086 nan 8.240 nan 0.000 0.446 108 L N -0.103 120.872 121.223 -0.415 0.000 2.463 108 L HA 0.364 4.704 4.340 -0.000 0.000 0.219 108 L C 1.410 178.155 176.870 -0.209 0.000 1.088 108 L CA -0.017 54.662 54.840 -0.268 0.000 0.849 108 L CB -0.475 41.442 42.059 -0.237 0.000 1.012 108 L HN 0.460 nan 8.230 nan 0.000 0.468 109 G N -0.264 108.391 108.800 -0.242 0.000 2.828 109 G HA2 0.199 4.159 3.960 -0.000 0.000 0.463 109 G HA3 0.199 4.159 3.960 -0.000 0.000 0.463 109 G C 0.098 174.940 174.900 -0.097 0.000 1.394 109 G CA -0.372 44.659 45.100 -0.116 0.000 0.862 109 G HN 0.775 nan 8.290 nan 0.000 0.540 110 G N -0.982 107.813 108.800 -0.008 0.000 2.384 110 G HA2 0.453 4.413 3.960 -0.000 0.000 0.204 110 G HA3 0.453 4.413 3.960 -0.000 0.000 0.204 110 G C -0.437 174.476 174.900 0.022 0.000 1.237 110 G CA 0.836 45.917 45.100 -0.030 0.000 1.060 110 G HN 1.765 nan 8.290 nan 0.000 0.514 111 E N -0.489 119.681 120.200 -0.050 0.000 2.185 111 E HA 0.563 4.913 4.350 -0.000 0.000 0.261 111 E C -1.069 175.347 176.600 -0.306 0.000 0.879 111 E CA -0.823 55.501 56.400 -0.127 0.000 0.756 111 E CB 1.375 31.005 29.700 -0.117 0.000 1.152 111 E HN 0.615 nan 8.360 nan 0.000 0.416 112 L N 5.266 126.356 121.223 -0.221 0.000 2.265 112 L HA 0.330 4.670 4.340 -0.000 0.000 0.288 112 L C -1.316 175.355 176.870 -0.331 0.000 1.058 112 L CA -0.237 54.483 54.840 -0.200 0.000 0.809 112 L CB 0.624 42.688 42.059 0.009 0.000 1.179 112 L HN 0.584 nan 8.230 nan 0.000 0.429 113 H N 5.407 124.526 119.070 0.081 0.000 2.673 113 H HA 0.438 4.994 4.556 -0.000 0.000 0.293 113 H C -0.490 174.866 175.328 0.047 0.000 1.065 113 H CA -0.628 55.457 56.048 0.063 0.000 1.236 113 H CB 0.536 30.346 29.762 0.080 0.000 1.389 113 H HN 0.506 nan 8.280 nan 0.000 0.481 114 L N 2.693 123.955 121.223 0.064 0.000 2.453 114 L HA 0.056 4.396 4.340 -0.000 0.000 0.261 114 L C 1.047 177.894 176.870 -0.039 0.000 1.179 114 L CA -0.448 54.354 54.840 -0.062 0.000 0.813 114 L CB 0.371 42.317 42.059 -0.187 0.000 1.110 114 L HN 0.672 nan 8.230 nan 0.000 0.466 115 F N -1.249 118.744 119.950 0.072 0.000 2.604 115 F HA -0.059 4.468 4.527 -0.000 0.000 0.298 115 F C 2.263 178.093 175.800 0.051 0.000 1.131 115 F CA 0.391 58.426 58.000 0.058 0.000 1.457 115 F CB -1.112 37.917 39.000 0.048 0.000 1.095 115 F HN 0.490 nan 8.300 nan 0.000 0.574 116 S N -0.223 115.375 115.700 -0.169 0.000 2.555 116 S HA 0.282 4.752 4.470 -0.000 0.000 0.230 116 S C 1.900 176.509 174.600 0.015 0.000 0.978 116 S CA 0.479 58.654 58.200 -0.041 0.000 0.934 116 S CB -0.811 62.305 63.200 -0.140 0.000 0.766 116 S HN 1.010 nan 8.310 nan 0.000 0.533 117 G N 1.059 109.877 108.800 0.029 0.000 2.195 117 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.246 117 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.246 117 G C 0.136 175.057 174.900 0.034 0.000 0.984 117 G CA 0.072 45.198 45.100 0.044 0.000 0.633 117 G HN 0.743 nan 8.290 nan 0.000 0.525 118 R N 1.041 121.543 120.500 0.003 0.000 2.490 118 R HA 0.550 4.890 4.340 -0.000 0.000 0.280 118 R C 0.022 176.333 176.300 0.018 0.000 1.077 118 R CA 0.640 56.739 56.100 -0.002 0.000 1.065 118 R CB 0.411 30.692 30.300 -0.033 0.000 1.003 118 R HN 0.170 nan 8.270 nan 0.000 0.470 122 F N 3.191 123.082 119.950 -0.098 0.000 2.311 122 F HA 0.672 5.199 4.527 -0.000 0.000 0.371 122 F C 1.266 177.014 175.800 -0.088 0.000 1.083 122 F CA -0.247 57.696 58.000 -0.095 0.000 1.113 122 F CB 1.633 40.563 39.000 -0.116 0.000 1.349 122 F HN 0.642 nan 8.300 nan 0.000 0.470 123 G N 0.000 108.816 108.800 0.027 0.000 5.446 123 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 123 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 123 G CA 0.000 45.101 45.100 0.001 0.000 0.502 123 G HN 0.000 nan 8.290 nan 0.000 0.925