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 1fb2_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.759 174.600 0.265 0.000 1.055 1 S CA 0.000 58.314 58.200 0.190 0.000 1.107 1 S CB 0.000 63.262 63.200 0.104 0.000 0.593 2 L N 1.195 122.600 121.223 0.302 0.000 2.187 2 L HA 0.071 4.418 4.340 0.013 0.000 0.213 2 L C 2.116 179.128 176.870 0.238 0.000 1.100 2 L CA 1.575 56.628 54.840 0.354 0.000 0.765 2 L CB -0.781 41.494 42.059 0.360 0.000 0.904 2 L HN 0.771 nan 8.230 nan 0.000 0.437 3 L N -0.625 120.690 121.223 0.154 0.000 2.012 3 L HA -0.244 4.103 4.340 0.013 0.000 0.210 3 L C 2.246 179.176 176.870 0.099 0.000 1.073 3 L CA 2.184 57.081 54.840 0.095 0.000 0.748 3 L CB -0.667 41.417 42.059 0.042 0.000 0.891 3 L HN 0.368 nan 8.230 nan 0.000 0.431 4 E N -0.706 119.538 120.200 0.073 0.000 2.076 4 E HA -0.181 4.176 4.350 0.013 0.000 0.190 4 E C 1.814 178.578 176.600 0.274 0.000 0.979 4 E CA 1.029 57.500 56.400 0.118 0.000 0.807 4 E CB -0.477 29.037 29.700 -0.310 0.000 0.761 4 E HN 0.428 nan 8.360 nan 0.000 0.454 5 F N 1.207 121.239 119.950 0.136 0.000 2.134 5 F HA -0.022 4.510 4.527 0.009 0.000 0.299 5 F C 2.081 177.916 175.800 0.059 0.000 1.097 5 F CA 1.702 59.766 58.000 0.106 0.000 1.264 5 F CB -0.801 38.296 39.000 0.161 0.000 1.001 5 F HN 0.050 nan 8.300 nan 0.000 0.479 6 G N -0.089 108.739 108.800 0.048 0.000 2.432 6 G HA2 -0.287 3.681 3.960 0.013 0.000 0.219 6 G HA3 -0.287 3.681 3.960 0.013 0.000 0.219 6 G C 1.824 176.705 174.900 -0.032 0.000 1.135 6 G CA 0.768 45.823 45.100 -0.075 0.000 0.767 6 G HN 0.388 nan 8.290 nan 0.000 0.550 7 K N -0.332 120.106 120.400 0.064 0.000 2.062 7 K HA 0.073 4.401 4.320 0.013 0.000 0.205 7 K C 2.578 179.239 176.600 0.102 0.000 1.051 7 K CA 0.683 57.032 56.287 0.103 0.000 0.941 7 K CB -0.206 32.404 32.500 0.182 0.000 0.719 7 K HN 0.284 nan 8.250 nan 0.000 0.440 8 M N 0.657 120.304 119.600 0.079 0.000 2.086 8 M HA -0.188 4.299 4.480 0.013 0.000 0.261 8 M C 2.188 178.440 176.300 -0.080 0.000 1.067 8 M CA 1.614 56.905 55.300 -0.016 0.000 1.116 8 M CB -0.369 32.169 32.600 -0.104 0.000 1.348 8 M HN 0.143 nan 8.290 nan 0.000 0.407 9 I N 0.166 120.621 120.570 -0.191 0.000 2.151 9 I HA -0.329 3.849 4.170 0.013 0.000 0.243 9 I C 2.468 178.525 176.117 -0.100 0.000 1.080 9 I CA 1.134 62.299 61.300 -0.226 0.000 1.339 9 I CB -0.485 37.282 38.000 -0.387 0.000 1.039 9 I HN 0.279 nan 8.210 nan 0.000 0.409 10 L N 1.027 122.215 121.223 -0.058 0.000 2.012 10 L HA -0.235 4.113 4.340 0.013 0.000 0.210 10 L C 2.389 179.256 176.870 -0.005 0.000 1.073 10 L CA 1.941 56.770 54.840 -0.017 0.000 0.748 10 L CB -0.687 41.373 42.059 0.001 0.000 0.891 10 L HN 0.215 nan 8.230 nan 0.000 0.431 11 E N -0.854 119.352 120.200 0.011 0.000 2.153 11 E HA -0.195 4.162 4.350 0.013 0.000 0.194 11 E C 1.890 178.496 176.600 0.009 0.000 0.988 11 E CA 1.204 57.619 56.400 0.025 0.000 0.811 11 E CB -0.056 29.683 29.700 0.065 0.000 0.746 11 E HN 0.557 nan 8.360 nan 0.000 0.466 12 E N -0.373 119.821 120.200 -0.011 0.000 2.216 12 E HA -0.045 4.313 4.350 0.013 0.000 0.192 12 E C 2.104 178.697 176.600 -0.013 0.000 0.973 12 E CA 1.444 57.833 56.400 -0.018 0.000 0.851 12 E CB 0.256 29.930 29.700 -0.043 0.000 0.804 12 E HN 0.356 nan 8.360 nan 0.000 0.477 13 T N -2.791 111.753 114.554 -0.016 0.000 2.971 13 T HA 0.411 4.768 4.350 0.013 0.000 0.252 13 T C 1.026 175.714 174.700 -0.021 0.000 1.022 13 T CA 0.548 62.644 62.100 -0.006 0.000 0.980 13 T CB 0.788 69.670 68.868 0.024 0.000 1.044 13 T HN 0.251 nan 8.240 nan 0.000 0.501 17 L N 1.990 123.216 121.223 0.005 0.000 2.289 17 L HA 0.321 4.669 4.340 0.013 0.000 0.285 17 L C 1.486 178.389 176.870 0.056 0.000 1.049 17 L CA -0.210 54.643 54.840 0.023 0.000 0.804 17 L CB 1.416 43.486 42.059 0.019 0.000 1.195 17 L HN 1.001 nan 8.230 nan 0.000 0.428 18 A N 4.962 127.810 122.820 0.046 0.000 1.896 18 A HA -0.157 4.171 4.320 0.013 0.000 0.220 18 A C 0.988 178.629 177.584 0.096 0.000 1.206 18 A CA 1.477 53.548 52.037 0.058 0.000 0.647 18 A CB -0.527 18.461 19.000 -0.019 0.000 0.828 18 A HN 0.611 nan 8.150 nan 0.000 0.455 19 I N 0.552 121.180 120.570 0.098 0.000 2.321 19 I HA 0.216 4.394 4.170 0.013 0.000 0.291 19 I C -1.494 174.668 176.117 0.075 0.000 0.998 19 I CA -1.584 59.787 61.300 0.118 0.000 1.227 19 I CB 2.039 40.135 38.000 0.159 0.000 1.368 19 I HN 0.195 nan 8.210 nan 0.000 0.466 20 P HA 0.124 nan 4.420 nan 0.000 0.267 20 P C 1.059 178.375 177.300 0.028 0.000 1.289 20 P CA 0.177 63.318 63.100 0.068 0.000 0.866 20 P CB 0.676 32.415 31.700 0.065 0.000 1.309 21 S N -0.130 115.548 115.700 -0.037 0.000 2.387 21 S HA -0.148 4.329 4.470 0.013 0.000 0.230 21 S C 0.796 175.128 174.600 -0.447 0.000 1.035 21 S CA 1.402 59.472 58.200 -0.218 0.000 1.014 21 S CB -0.709 62.264 63.200 -0.377 0.000 0.836 21 S HN 0.349 nan 8.310 nan 0.000 0.466 22 Y N -0.165 120.077 120.300 -0.097 0.000 2.707 22 Y HA 0.276 4.835 4.550 0.016 0.000 0.249 22 Y C 1.677 177.512 175.900 -0.108 0.000 1.166 22 Y CA -0.145 57.839 58.100 -0.193 0.000 1.184 22 Y CB 0.412 38.607 38.460 -0.442 0.000 1.240 22 Y HN 0.266 nan 8.280 nan 0.000 0.547 23 S N -2.585 113.147 115.700 0.053 0.000 2.526 23 S HA 0.156 4.634 4.470 0.013 0.000 0.220 23 S C 0.693 175.344 174.600 0.085 0.000 1.017 23 S CA -0.088 58.109 58.200 -0.004 0.000 0.930 23 S CB 0.177 63.449 63.200 0.119 0.000 0.856 23 S HN 0.024 nan 8.310 nan 0.000 0.497 24 S N 1.021 116.784 115.700 0.105 0.000 2.474 24 S HA 0.421 4.899 4.470 0.013 0.000 0.224 24 S C -1.342 173.327 174.600 0.115 0.000 1.209 24 S CA -0.551 57.716 58.200 0.112 0.000 1.212 24 S CB -0.066 63.194 63.200 0.100 0.000 1.137 24 S HN 0.555 nan 8.310 nan 0.000 0.446 25 Y N 1.436 121.711 120.300 -0.042 0.000 2.373 25 Y HA 0.567 5.126 4.550 0.015 0.000 0.336 25 Y C 0.590 176.435 175.900 -0.093 0.000 0.979 25 Y CA 0.369 58.407 58.100 -0.102 0.000 1.080 25 Y CB 0.808 39.136 38.460 -0.219 0.000 1.190 25 Y HN 0.533 nan 8.280 nan 0.000 0.446 26 G N 2.732 111.311 108.800 -0.368 0.000 2.578 26 G HA2 -0.329 3.639 3.960 0.013 0.000 0.275 26 G HA3 -0.329 3.639 3.960 0.013 0.000 0.275 26 G C 0.805 175.667 174.900 -0.064 0.000 1.271 26 G CA 0.074 44.943 45.100 -0.384 0.000 0.941 26 G HN 0.887 nan 8.290 nan 0.000 0.564 27 c N -1.586 116.972 118.600 -0.070 0.000 2.512 27 c HA 0.345 4.923 4.570 0.013 0.000 0.276 27 c C 2.116 175.988 174.090 -0.364 0.000 1.368 27 c CA 1.500 57.730 56.329 -0.165 0.000 1.755 27 c CB -1.048 41.307 42.510 -0.258 0.000 2.008 27 c HN 0.503 nan 8.230 nan 0.000 0.511 28 Y N -1.464 118.898 120.300 0.104 0.000 2.430 28 Y HA 0.242 4.800 4.550 0.013 0.000 0.248 28 Y C 1.367 177.331 175.900 0.106 0.000 1.108 28 Y CA -0.265 57.914 58.100 0.132 0.000 1.264 28 Y CB -0.160 38.421 38.460 0.201 0.000 1.172 28 Y HN 0.093 nan 8.280 nan 0.000 0.520 29 c N 2.347 121.086 118.600 0.232 0.000 2.305 29 c HA 0.679 5.256 4.570 0.013 0.000 0.378 29 c C 1.222 175.338 174.090 0.044 0.000 1.047 29 c CA 0.446 56.877 56.329 0.171 0.000 1.385 29 c CB -1.635 40.995 42.510 0.201 0.000 1.825 29 c HN 0.809 nan 8.230 nan 0.000 0.508 30 G N 1.469 110.199 108.800 -0.117 0.000 2.480 30 G HA2 0.049 4.017 3.960 0.013 0.000 0.109 30 G HA3 0.049 4.017 3.960 0.013 0.000 0.109 30 G C -0.458 174.132 174.900 -0.518 0.000 1.172 30 G CA -0.328 44.567 45.100 -0.341 0.000 1.091 30 G HN 0.391 nan 8.290 nan 0.000 0.464 31 W N 2.190 123.576 121.300 0.144 0.000 2.684 31 W HA 0.494 5.162 4.660 0.013 0.000 0.381 31 W C 0.792 177.369 176.519 0.096 0.000 0.975 31 W CA 0.006 57.430 57.345 0.132 0.000 1.789 31 W CB 0.980 30.510 29.460 0.117 0.000 1.161 31 W HN 0.718 nan 8.180 nan 0.000 0.564 32 G N 0.011 108.913 108.800 0.169 0.000 2.377 32 G HA2 0.458 4.426 3.960 0.013 0.000 0.299 32 G HA3 0.458 4.426 3.960 0.013 0.000 0.299 32 G C 0.324 175.219 174.900 -0.009 0.000 1.150 32 G CA -0.310 44.828 45.100 0.063 0.000 0.847 32 G HN 0.045 nan 8.290 nan 0.000 0.501 33 G N 0.558 109.365 108.800 0.011 0.000 4.828 33 G HA2 0.460 4.428 3.960 0.013 0.000 0.294 33 G HA3 0.460 4.428 3.960 0.013 0.000 0.294 33 G C -0.143 174.794 174.900 0.061 0.000 1.288 33 G CA -0.309 44.861 45.100 0.117 0.000 0.987 33 G HN 0.513 nan 8.290 nan 0.000 0.587 34 K N 0.241 120.492 120.400 -0.248 0.000 2.426 34 K HA 0.768 5.096 4.320 0.013 0.000 0.251 34 K C 0.383 176.867 176.600 -0.194 0.000 0.941 34 K CA 0.687 56.914 56.287 -0.100 0.000 0.808 34 K CB 2.288 34.764 32.500 -0.041 0.000 1.265 34 K HN 0.843 nan 8.250 nan 0.000 0.432 35 G N 0.527 109.347 108.800 0.033 0.000 2.631 35 G HA2 -0.140 3.827 3.960 0.013 0.000 0.504 35 G HA3 -0.140 3.827 3.960 0.013 0.000 0.504 35 G C -1.109 173.901 174.900 0.183 0.000 1.306 35 G CA -0.673 44.466 45.100 0.066 0.000 0.897 35 G HN 0.564 nan 8.290 nan 0.000 0.520 36 T N 3.552 118.165 114.554 0.098 0.000 2.795 36 T HA 0.636 4.994 4.350 0.013 0.000 0.282 36 T C -2.198 172.526 174.700 0.039 0.000 0.980 36 T CA -0.609 61.500 62.100 0.015 0.000 1.012 36 T CB 1.749 70.597 68.868 -0.033 0.000 0.936 36 T HN 0.562 nan 8.240 nan 0.000 0.457 37 P HA 0.072 nan 4.420 nan 0.000 0.264 37 P C 0.672 177.895 177.300 -0.130 0.000 1.183 37 P CA -0.181 62.920 63.100 0.001 0.000 0.763 37 P CB 0.714 32.358 31.700 -0.094 0.000 0.807 38 K N 1.528 121.761 120.400 -0.279 0.000 2.167 38 K HA -0.013 4.315 4.320 0.013 0.000 0.203 38 K C 0.740 177.058 176.600 -0.469 0.000 1.052 38 K CA 1.386 57.350 56.287 -0.537 0.000 0.956 38 K CB -0.159 31.599 32.500 -1.236 0.000 0.735 38 K HN 0.682 nan 8.250 nan 0.000 0.451 39 D N -2.737 117.460 120.400 -0.339 0.000 2.946 39 D HA 0.242 4.890 4.640 0.013 0.000 0.337 39 D C 0.658 176.933 176.300 -0.043 0.000 1.332 39 D CA -0.094 53.813 54.000 -0.156 0.000 0.935 39 D CB 0.104 40.833 40.800 -0.119 0.000 1.440 39 D HN -0.158 nan 8.370 nan 0.000 0.540 40 A N -0.176 122.652 122.820 0.012 0.000 1.883 40 A HA -0.117 4.210 4.320 0.013 0.000 0.217 40 A C 2.009 179.645 177.584 0.087 0.000 1.186 40 A CA 2.822 54.887 52.037 0.046 0.000 0.624 40 A CB -1.473 17.562 19.000 0.058 0.000 0.822 40 A HN 0.615 nan 8.150 nan 0.000 0.444 41 T N -0.347 114.262 114.554 0.092 0.000 2.684 41 T HA -0.156 4.202 4.350 0.013 0.000 0.267 41 T C 1.742 176.533 174.700 0.151 0.000 1.036 41 T CA 1.723 63.888 62.100 0.107 0.000 1.148 41 T CB -0.430 68.349 68.868 -0.150 0.000 0.863 41 T HN 0.566 nan 8.240 nan 0.000 0.436 42 D N 0.665 121.147 120.400 0.136 0.000 2.178 42 D HA -0.044 4.604 4.640 0.013 0.000 0.201 42 D C 2.321 178.733 176.300 0.186 0.000 0.980 42 D CA 0.880 54.991 54.000 0.185 0.000 0.842 42 D CB -0.073 40.766 40.800 0.065 0.000 0.948 42 D HN 0.241 nan 8.370 nan 0.000 0.472 43 R N -0.653 119.913 120.500 0.111 0.000 2.148 43 R HA -0.034 4.313 4.340 0.013 0.000 0.227 43 R C 2.409 178.796 176.300 0.145 0.000 1.103 43 R CA 0.744 56.902 56.100 0.097 0.000 0.983 43 R CB -0.339 29.984 30.300 0.038 0.000 0.874 43 R HN 0.307 nan 8.270 nan 0.000 0.451 44 c N -0.519 118.186 118.600 0.176 0.000 2.446 44 c HA -0.099 4.479 4.570 0.013 0.000 0.277 44 c C 2.788 176.974 174.090 0.159 0.000 1.275 44 c CA 0.240 56.660 56.329 0.153 0.000 1.727 44 c CB -0.661 42.010 42.510 0.268 0.000 2.010 44 c HN 0.603 nan 8.230 nan 0.000 0.486 45 c N -0.147 118.631 118.600 0.296 0.000 2.446 45 c HA -0.052 4.525 4.570 0.013 0.000 0.279 45 c C 2.380 176.564 174.090 0.156 0.000 1.366 45 c CA 0.472 56.969 56.329 0.280 0.000 1.763 45 c CB -1.649 41.078 42.510 0.362 0.000 1.929 45 c HN 0.680 nan 8.230 nan 0.000 0.509 46 F N 1.775 121.676 119.950 -0.082 0.000 2.113 46 F HA -0.084 4.451 4.527 0.013 0.000 0.297 46 F C 2.175 177.832 175.800 -0.238 0.000 1.103 46 F CA 1.562 59.325 58.000 -0.396 0.000 1.248 46 F CB -0.476 38.133 39.000 -0.652 0.000 0.999 46 F HN 0.019 nan 8.300 nan 0.000 0.475 47 V N 0.430 120.235 119.914 -0.182 0.000 2.490 47 V HA -0.313 3.815 4.120 0.013 0.000 0.250 47 V C 2.556 178.482 176.094 -0.279 0.000 1.061 47 V CA 2.240 64.399 62.300 -0.235 0.000 1.064 47 V CB -1.128 30.651 31.823 -0.074 0.000 0.670 47 V HN 0.533 nan 8.190 nan 0.000 0.461 48 H N 0.021 118.887 119.070 -0.339 0.000 2.389 48 H HA -0.161 4.402 4.556 0.011 0.000 0.299 48 H C 2.052 177.022 175.328 -0.596 0.000 1.081 48 H CA 1.776 57.534 56.048 -0.483 0.000 1.345 48 H CB 0.207 29.693 29.762 -0.460 0.000 1.393 48 H HN 0.400 nan 8.280 nan 0.000 0.520 49 D N -0.030 120.095 120.400 -0.459 0.000 2.117 49 D HA -0.115 4.533 4.640 0.013 0.000 0.198 49 D C 2.469 178.548 176.300 -0.370 0.000 0.982 49 D CA 0.928 54.694 54.000 -0.391 0.000 0.828 49 D CB -0.621 40.051 40.800 -0.214 0.000 0.967 49 D HN 0.364 nan 8.370 nan 0.000 0.464 50 c N 0.138 118.444 118.600 -0.491 0.000 2.422 50 c HA -0.101 4.476 4.570 0.013 0.000 0.279 50 c C 3.003 176.941 174.090 -0.252 0.000 1.305 50 c CA -0.065 56.030 56.329 -0.389 0.000 1.757 50 c CB -0.969 41.253 42.510 -0.479 0.000 1.962 50 c HN 0.478 nan 8.230 nan 0.000 0.499 51 c N -0.169 118.258 118.600 -0.289 0.000 2.429 51 c HA -0.111 4.466 4.570 0.013 0.000 0.277 51 c C 2.650 176.688 174.090 -0.086 0.000 1.262 51 c CA 0.946 57.150 56.329 -0.208 0.000 1.733 51 c CB -1.420 40.925 42.510 -0.274 0.000 2.010 51 c HN 0.649 nan 8.230 nan 0.000 0.483 52 Y N 1.152 121.256 120.300 -0.326 0.000 2.314 52 Y HA 0.089 4.645 4.550 0.010 0.000 0.293 52 Y C 2.688 178.483 175.900 -0.175 0.000 1.129 52 Y CA 1.129 59.069 58.100 -0.267 0.000 1.201 52 Y CB -1.515 36.769 38.460 -0.294 0.000 0.999 52 Y HN 0.416 nan 8.280 nan 0.000 0.541 53 G N 0.058 108.855 108.800 -0.005 0.000 2.450 53 G HA2 -0.260 3.708 3.960 0.013 0.000 0.220 53 G HA3 -0.260 3.708 3.960 0.013 0.000 0.220 53 G C 1.480 176.355 174.900 -0.042 0.000 1.130 53 G CA 0.793 45.872 45.100 -0.035 0.000 0.760 53 G HN 0.308 nan 8.290 nan 0.000 0.557 54 N N 0.225 118.893 118.700 -0.053 0.000 2.521 54 N HA 0.066 4.814 4.740 0.013 0.000 0.188 54 N C 0.413 175.893 175.510 -0.050 0.000 1.146 54 N CA 0.325 53.344 53.050 -0.052 0.000 0.893 54 N CB 0.238 38.688 38.487 -0.061 0.000 0.975 54 N HN 0.298 nan 8.380 nan 0.000 0.451 55 L N 1.684 122.875 121.223 -0.053 0.000 2.784 55 L HA 0.345 4.693 4.340 0.013 0.000 0.241 55 L C -2.158 174.672 176.870 -0.065 0.000 1.352 55 L CA -1.409 53.390 54.840 -0.068 0.000 0.911 55 L CB 0.904 42.901 42.059 -0.103 0.000 1.227 55 L HN -0.198 nan 8.230 nan 0.000 0.501 68 P HA -0.254 nan 4.420 nan 0.000 0.219 68 P C 1.147 178.355 177.300 -0.153 0.000 1.158 68 P CA 2.065 64.875 63.100 -0.483 0.000 0.895 68 P CB 0.275 31.148 31.700 -1.378 0.000 0.792 69 K N -1.790 118.590 120.400 -0.034 0.000 2.459 69 K HA 0.179 4.507 4.320 0.013 0.000 0.193 69 K C 1.234 177.890 176.600 0.093 0.000 1.030 69 K CA 1.023 57.384 56.287 0.122 0.000 1.026 69 K CB -0.052 32.573 32.500 0.208 0.000 0.809 69 K HN 0.034 nan 8.250 nan 0.000 0.504 70 S N 0.488 116.213 115.700 0.042 0.000 2.613 70 S HA 0.066 4.544 4.470 0.013 0.000 0.235 70 S C -0.379 174.243 174.600 0.036 0.000 1.073 70 S CA -0.318 57.904 58.200 0.038 0.000 0.899 70 S CB 0.253 63.465 63.200 0.020 0.000 0.818 70 S HN 0.253 nan 8.310 nan 0.000 0.484 71 D N 3.417 123.838 120.400 0.034 0.000 2.359 71 D HA 0.214 4.862 4.640 0.013 0.000 0.250 71 D C 0.009 176.375 176.300 0.110 0.000 1.264 71 D CA 0.220 54.254 54.000 0.058 0.000 0.911 71 D CB 0.353 41.179 40.800 0.043 0.000 1.056 71 D HN 0.204 nan 8.370 nan 0.000 0.499 72 R N 2.080 122.615 120.500 0.058 0.000 2.490 72 R HA 0.358 4.706 4.340 0.013 0.000 0.280 72 R C -0.121 176.211 176.300 0.054 0.000 1.077 72 R CA -0.340 55.752 56.100 -0.014 0.000 1.065 72 R CB 0.541 30.820 30.300 -0.034 0.000 1.003 72 R HN 0.461 nan 8.270 nan 0.000 0.470 73 Y N -1.374 118.970 120.300 0.074 0.000 2.705 73 Y HA 0.677 5.233 4.550 0.009 0.000 0.332 73 Y C -0.975 174.987 175.900 0.103 0.000 1.157 73 Y CA -1.681 56.463 58.100 0.074 0.000 1.091 73 Y CB 0.927 39.430 38.460 0.071 0.000 1.301 73 Y HN 0.104 nan 8.280 nan 0.000 0.488 74 K N 0.923 121.524 120.400 0.335 0.000 2.221 74 K HA 0.517 4.844 4.320 0.013 0.000 0.258 74 K C -1.764 175.066 176.600 0.383 0.000 0.944 74 K CA -0.755 55.664 56.287 0.219 0.000 0.823 74 K CB 1.288 33.856 32.500 0.114 0.000 1.113 74 K HN 0.767 nan 8.250 nan 0.000 0.431 75 Y N -0.543 119.854 120.300 0.161 0.000 2.624 75 Y HA 0.734 5.284 4.550 -0.000 0.000 0.334 75 Y C -1.556 174.394 175.900 0.083 0.000 1.155 75 Y CA -1.290 56.900 58.100 0.150 0.000 1.046 75 Y CB 1.307 39.908 38.460 0.234 0.000 1.316 75 Y HN 0.478 nan 8.280 nan 0.000 0.457 76 K N 0.728 121.156 120.400 0.047 0.000 2.499 76 K HA 0.633 4.960 4.320 0.013 0.000 0.277 76 K C -1.683 174.990 176.600 0.121 0.000 1.025 76 K CA -1.164 55.075 56.287 -0.080 0.000 0.900 76 K CB 1.156 33.621 32.500 -0.058 0.000 1.494 76 K HN 0.629 nan 8.250 nan 0.000 0.442 77 R N 0.681 121.221 120.500 0.067 0.000 2.294 77 R HA 0.590 4.937 4.340 0.013 0.000 0.319 77 R C -0.869 175.464 176.300 0.054 0.000 0.984 77 R CA -0.966 55.190 56.100 0.094 0.000 0.861 77 R CB 1.213 31.561 30.300 0.079 0.000 1.104 77 R HN 0.404 nan 8.270 nan 0.000 0.451 78 V N 3.468 123.415 119.914 0.055 0.000 2.443 78 V HA 0.124 4.252 4.120 0.013 0.000 0.293 78 V C 0.503 176.615 176.094 0.029 0.000 1.021 78 V CA -0.801 61.520 62.300 0.035 0.000 0.848 78 V CB 1.328 33.171 31.823 0.034 0.000 0.998 78 V HN 0.937 nan 8.190 nan 0.000 0.424 79 N N 3.901 122.614 118.700 0.022 0.000 2.747 79 N HA -0.201 4.547 4.740 0.013 0.000 0.249 79 N C 0.975 176.496 175.510 0.019 0.000 1.107 79 N CA 1.956 55.017 53.050 0.017 0.000 0.707 79 N CB -1.044 37.451 38.487 0.014 0.000 1.054 79 N HN 1.658 nan 8.380 nan 0.000 0.555 80 G N -2.996 105.819 108.800 0.024 0.000 2.258 80 G HA2 0.041 4.009 3.960 0.013 0.000 0.233 80 G HA3 0.041 4.009 3.960 0.013 0.000 0.233 80 G C 0.278 175.198 174.900 0.032 0.000 1.006 80 G CA 0.757 45.872 45.100 0.025 0.000 0.620 80 G HN 1.404 nan 8.290 nan 0.000 0.511 81 A N -0.029 122.812 122.820 0.035 0.000 2.294 81 A HA 0.827 5.154 4.320 0.013 0.000 0.330 81 A C 0.200 177.824 177.584 0.067 0.000 1.133 81 A CA -0.579 51.480 52.037 0.037 0.000 0.836 81 A CB 0.758 19.771 19.000 0.022 0.000 1.190 81 A HN 0.701 nan 8.150 nan 0.000 0.492 82 I N 1.346 121.954 120.570 0.064 0.000 2.471 82 I HA 0.228 4.406 4.170 0.013 0.000 0.286 82 I C -0.685 175.490 176.117 0.096 0.000 1.079 82 I CA 0.050 61.416 61.300 0.110 0.000 1.398 82 I CB 1.112 39.109 38.000 -0.005 0.000 1.403 82 I HN 0.224 nan 8.210 nan 0.000 0.530 83 V N 6.588 126.601 119.914 0.166 0.000 2.378 83 V HA 0.196 4.323 4.120 0.013 0.000 0.288 83 V C -0.273 175.917 176.094 0.160 0.000 1.016 83 V CA -0.666 61.703 62.300 0.115 0.000 0.840 83 V CB 1.483 33.360 31.823 0.089 0.000 0.994 83 V HN 0.793 nan 8.190 nan 0.000 0.431 84 c N 5.187 123.843 118.600 0.094 0.000 2.416 84 c HA 0.265 4.843 4.570 0.013 0.000 0.355 84 c C 0.990 175.130 174.090 0.083 0.000 1.211 84 c CA -0.817 55.570 56.329 0.096 0.000 1.699 84 c CB -1.315 41.183 42.510 -0.021 0.000 2.310 84 c HN 0.810 nan 8.230 nan 0.000 0.539 85 E N 2.208 122.482 120.200 0.124 0.000 2.415 85 E HA 0.077 4.434 4.350 0.013 0.000 0.262 85 E C 0.269 176.905 176.600 0.061 0.000 1.038 85 E CA -0.132 56.319 56.400 0.085 0.000 0.921 85 E CB 0.710 30.465 29.700 0.092 0.000 0.950 85 E HN 0.462 nan 8.360 nan 0.000 0.438 89 T N -0.854 113.711 114.554 0.018 0.000 2.802 89 T HA 0.383 4.741 4.350 0.013 0.000 0.305 89 T C 1.593 176.288 174.700 -0.010 0.000 1.053 89 T CA 0.993 63.096 62.100 0.005 0.000 1.058 89 T CB 1.085 69.957 68.868 0.006 0.000 0.988 89 T HN 0.631 nan 8.240 nan 0.000 0.539 90 S N 0.405 116.094 115.700 -0.017 0.000 2.383 90 S HA -0.139 4.339 4.470 0.013 0.000 0.229 90 S C 2.257 176.830 174.600 -0.044 0.000 1.030 90 S CA 1.220 59.402 58.200 -0.030 0.000 1.002 90 S CB -0.848 62.335 63.200 -0.028 0.000 0.829 90 S HN 0.836 nan 8.310 nan 0.000 0.467 91 c N 1.671 120.247 118.600 -0.040 0.000 2.473 91 c HA -0.055 4.523 4.570 0.013 0.000 0.279 91 c C 2.642 176.690 174.090 -0.069 0.000 1.250 91 c CA 0.524 56.818 56.329 -0.057 0.000 1.713 91 c CB -1.308 41.174 42.510 -0.046 0.000 2.066 91 c HN 0.641 nan 8.230 nan 0.000 0.474 92 E N 0.855 121.039 120.200 -0.026 0.000 2.086 92 E HA -0.234 4.123 4.350 0.013 0.000 0.200 92 E C 1.897 178.415 176.600 -0.137 0.000 1.012 92 E CA 1.332 57.730 56.400 -0.005 0.000 0.812 92 E CB -0.319 29.435 29.700 0.090 0.000 0.743 92 E HN 0.605 nan 8.360 nan 0.000 0.453 93 N N 0.492 119.134 118.700 -0.096 0.000 2.142 93 N HA -0.102 4.646 4.740 0.013 0.000 0.186 93 N C 1.861 177.271 175.510 -0.167 0.000 1.023 93 N CA 0.956 53.933 53.050 -0.123 0.000 0.852 93 N CB -0.046 38.403 38.487 -0.064 0.000 0.998 93 N HN 0.111 nan 8.380 nan 0.000 0.424 94 R N 0.558 120.975 120.500 -0.138 0.000 2.115 94 R HA 0.122 4.470 4.340 0.013 0.000 0.226 94 R C 2.297 178.496 176.300 -0.169 0.000 1.100 94 R CA 0.582 56.603 56.100 -0.132 0.000 0.980 94 R CB -0.108 30.132 30.300 -0.099 0.000 0.875 94 R HN 0.230 nan 8.270 nan 0.000 0.445 95 I N -0.204 120.238 120.570 -0.214 0.000 2.252 95 I HA -0.338 3.839 4.170 0.013 0.000 0.245 95 I C 2.607 178.505 176.117 -0.365 0.000 1.102 95 I CA 0.884 62.043 61.300 -0.234 0.000 1.385 95 I CB -0.331 37.536 38.000 -0.221 0.000 1.064 95 I HN 0.330 nan 8.210 nan 0.000 0.414 96 c N 1.229 119.406 118.600 -0.705 0.000 2.425 96 c HA -0.130 4.448 4.570 0.013 0.000 0.277 96 c C 2.779 176.635 174.090 -0.391 0.000 1.280 96 c CA 1.018 56.785 56.329 -0.938 0.000 1.744 96 c CB -0.906 41.011 42.510 -0.988 0.000 1.989 96 c HN 0.430 nan 8.230 nan 0.000 0.491 97 E N -0.198 119.842 120.200 -0.268 0.000 2.150 97 E HA -0.139 4.218 4.350 0.013 0.000 0.193 97 E C 2.271 178.780 176.600 -0.151 0.000 0.985 97 E CA 1.342 57.639 56.400 -0.171 0.000 0.814 97 E CB -0.615 29.006 29.700 -0.131 0.000 0.752 97 E HN 0.756 nan 8.360 nan 0.000 0.466 98 c N 1.300 119.813 118.600 -0.143 0.000 2.446 98 c HA -0.103 4.475 4.570 0.013 0.000 0.277 98 c C 2.234 176.256 174.090 -0.112 0.000 1.275 98 c CA 0.533 56.784 56.329 -0.130 0.000 1.727 98 c CB -0.652 41.801 42.510 -0.096 0.000 2.010 98 c HN 0.389 nan 8.230 nan 0.000 0.486 99 D N 0.714 121.038 120.400 -0.125 0.000 2.084 99 D HA -0.132 4.516 4.640 0.013 0.000 0.196 99 D C 2.124 178.370 176.300 -0.090 0.000 0.985 99 D CA 1.078 54.955 54.000 -0.205 0.000 0.826 99 D CB -0.565 40.223 40.800 -0.021 0.000 0.978 99 D HN 0.522 nan 8.370 nan 0.000 0.456 100 K N 0.905 121.234 120.400 -0.119 0.000 2.074 100 K HA -0.165 4.163 4.320 0.013 0.000 0.209 100 K C 1.979 178.492 176.600 -0.145 0.000 1.048 100 K CA 1.548 57.754 56.287 -0.136 0.000 0.926 100 K CB -0.104 32.308 32.500 -0.147 0.000 0.713 100 K HN 0.043 nan 8.250 nan 0.000 0.444 101 A N 0.828 123.558 122.820 -0.149 0.000 1.933 101 A HA -0.068 4.260 4.320 0.013 0.000 0.218 101 A C 2.298 179.741 177.584 -0.235 0.000 1.175 101 A CA 1.827 53.770 52.037 -0.157 0.000 0.628 101 A CB -0.673 18.247 19.000 -0.134 0.000 0.814 101 A HN 0.527 nan 8.150 nan 0.000 0.444 102 A N -0.432 122.198 122.820 -0.317 0.000 1.930 102 A HA 0.327 4.655 4.320 0.013 0.000 0.215 102 A C 2.450 179.436 177.584 -0.996 0.000 1.176 102 A CA 1.586 53.241 52.037 -0.636 0.000 0.632 102 A CB -0.841 17.704 19.000 -0.759 0.000 0.819 102 A HN 0.944 nan 8.150 nan 0.000 0.445 103 A N 0.041 122.537 122.820 -0.539 0.000 1.898 103 A HA -0.053 4.275 4.320 0.013 0.000 0.216 103 A C 2.078 179.485 177.584 -0.296 0.000 1.181 103 A CA 1.497 53.262 52.037 -0.454 0.000 0.620 103 A CB -0.554 18.325 19.000 -0.203 0.000 0.819 103 A HN 0.472 nan 8.150 nan 0.000 0.442 104 I N -1.104 119.331 120.570 -0.225 0.000 2.252 104 I HA -0.255 3.923 4.170 0.013 0.000 0.245 104 I C 2.644 178.693 176.117 -0.113 0.000 1.102 104 I CA 1.033 62.255 61.300 -0.130 0.000 1.385 104 I CB -0.320 37.617 38.000 -0.104 0.000 1.064 104 I HN 0.541 nan 8.210 nan 0.000 0.414 105 c N 0.810 119.301 118.600 -0.182 0.000 2.429 105 c HA -0.206 4.372 4.570 0.013 0.000 0.277 105 c C 2.820 176.932 174.090 0.036 0.000 1.262 105 c CA 0.655 56.923 56.329 -0.101 0.000 1.733 105 c CB -1.051 41.364 42.510 -0.157 0.000 2.010 105 c HN 0.418 nan 8.230 nan 0.000 0.483 106 F N 1.382 121.261 119.950 -0.118 0.000 2.102 106 F HA -0.037 4.500 4.527 0.016 0.000 0.298 106 F C 2.577 178.343 175.800 -0.057 0.000 1.105 106 F CA 1.793 59.714 58.000 -0.130 0.000 1.239 106 F CB -1.450 37.288 39.000 -0.438 0.000 0.991 106 F HN 0.303 nan 8.300 nan 0.000 0.474 107 R N 0.616 121.184 120.500 0.114 0.000 2.083 107 R HA -0.211 4.137 4.340 0.013 0.000 0.237 107 R C 2.018 178.351 176.300 0.055 0.000 1.137 107 R CA 1.943 58.077 56.100 0.057 0.000 0.951 107 R CB -0.430 29.876 30.300 0.009 0.000 0.851 107 R HN 0.341 nan 8.270 nan 0.000 0.434 108 Q N -0.528 119.299 119.800 0.045 0.000 2.439 108 Q HA -0.053 4.294 4.340 0.013 0.000 0.211 108 Q C 0.587 176.624 176.000 0.061 0.000 0.978 108 Q CA 0.824 56.651 55.803 0.039 0.000 0.897 108 Q CB 0.191 28.941 28.738 0.021 0.000 0.956 108 Q HN 0.419 nan 8.270 nan 0.000 0.483 109 N N -0.498 118.260 118.700 0.096 0.000 2.177 109 N HA 0.131 4.879 4.740 0.013 0.000 0.218 109 N C 0.976 176.565 175.510 0.132 0.000 1.182 109 N CA 0.039 53.155 53.050 0.110 0.000 0.882 109 N CB 0.645 39.209 38.487 0.128 0.000 1.052 109 N HN 0.206 nan 8.380 nan 0.000 0.519 110 L N 1.119 122.412 121.223 0.116 0.000 2.263 110 L HA -0.219 4.128 4.340 0.013 0.000 0.216 110 L C 1.523 178.457 176.870 0.107 0.000 1.111 110 L CA 1.336 56.238 54.840 0.103 0.000 0.773 110 L CB -0.455 41.627 42.059 0.038 0.000 0.906 110 L HN 0.288 nan 8.230 nan 0.000 0.439 111 N N -1.504 117.248 118.700 0.087 0.000 2.520 111 N HA -0.138 4.610 4.740 0.013 0.000 0.185 111 N C 1.112 176.678 175.510 0.094 0.000 1.068 111 N CA 1.264 54.359 53.050 0.076 0.000 0.911 111 N CB -0.243 38.277 38.487 0.054 0.000 0.961 111 N HN 0.317 nan 8.380 nan 0.000 0.446 112 T N -5.326 109.302 114.554 0.123 0.000 3.170 112 T HA 0.094 4.451 4.350 0.013 0.000 0.288 112 T C -0.309 174.497 174.700 0.176 0.000 0.992 112 T CA -0.776 61.399 62.100 0.126 0.000 0.909 112 T CB -0.825 68.103 68.868 0.100 0.000 1.133 112 T HN 0.217 nan 8.240 nan 0.000 0.530 113 Y N 2.751 123.089 120.300 0.064 0.000 2.569 113 Y HA 0.503 5.061 4.550 0.013 0.000 0.332 113 Y C 0.145 176.129 175.900 0.140 0.000 1.120 113 Y CA -0.364 57.775 58.100 0.065 0.000 1.416 113 Y CB 0.521 38.940 38.460 -0.069 0.000 1.210 113 Y HN 0.247 nan 8.280 nan 0.000 0.528 114 S N 6.082 121.805 115.700 0.037 0.000 2.478 114 S HA 0.315 4.793 4.470 0.013 0.000 0.312 114 S C 0.523 175.063 174.600 -0.099 0.000 1.094 114 S CA -0.955 57.254 58.200 0.015 0.000 1.081 114 S CB 0.770 63.939 63.200 -0.052 0.000 1.007 114 S HN 0.790 nan 8.310 nan 0.000 0.475 115 K N 3.502 123.899 120.400 -0.004 0.000 2.442 115 K HA -0.089 4.238 4.320 0.013 0.000 0.198 115 K C 1.646 178.149 176.600 -0.160 0.000 1.044 115 K CA 0.541 56.823 56.287 -0.009 0.000 0.948 115 K CB -0.064 32.461 32.500 0.042 0.000 0.762 115 K HN 0.612 nan 8.250 nan 0.000 0.472 116 K N 0.420 120.648 120.400 -0.287 0.000 2.211 116 K HA -0.126 4.201 4.320 0.013 0.000 0.203 116 K C 0.975 177.248 176.600 -0.545 0.000 1.050 116 K CA 1.128 57.161 56.287 -0.424 0.000 0.945 116 K CB 0.040 32.191 32.500 -0.582 0.000 0.732 116 K HN 0.188 nan 8.250 nan 0.000 0.451 117 Y N 0.179 120.173 120.300 -0.510 0.000 2.457 117 Y HA 0.197 4.755 4.550 0.013 0.000 0.263 117 Y C 0.413 175.873 175.900 -0.733 0.000 1.164 117 Y CA -0.757 56.855 58.100 -0.813 0.000 1.274 117 Y CB 0.356 37.969 38.460 -1.411 0.000 1.097 117 Y HN -0.068 nan 8.280 nan 0.000 0.523 118 M N 0.878 120.285 119.600 -0.323 0.000 2.235 118 M HA 0.133 4.621 4.480 0.013 0.000 0.351 118 M C 0.236 176.511 176.300 -0.041 0.000 1.178 118 M CA 0.092 55.316 55.300 -0.127 0.000 1.143 118 M CB 0.735 33.326 32.600 -0.016 0.000 1.530 118 M HN 0.202 nan 8.290 nan 0.000 0.461 119 L N 2.125 123.351 121.223 0.005 0.000 3.677 119 L HA -0.259 4.089 4.340 0.013 0.000 0.464 119 L C -0.826 176.045 176.870 0.002 0.000 1.278 119 L CA 0.014 54.861 54.840 0.011 0.000 0.806 119 L CB -2.019 40.041 42.059 0.000 0.000 1.610 119 L HN 0.630 nan 8.230 nan 0.000 0.867 120 Y N 4.222 124.436 120.300 -0.143 0.000 2.480 120 Y HA 0.309 4.867 4.550 0.014 0.000 0.341 120 Y C -1.038 174.721 175.900 -0.234 0.000 1.031 120 Y CA -2.600 55.395 58.100 -0.176 0.000 1.295 120 Y CB 0.549 38.920 38.460 -0.150 0.000 1.162 120 Y HN 0.116 nan 8.280 nan 0.000 0.523 121 P HA -0.151 nan 4.420 nan 0.000 0.264 121 P C 0.092 176.899 177.300 -0.822 0.000 1.173 121 P CA 0.299 62.832 63.100 -0.945 0.000 0.761 121 P CB 0.822 31.592 31.700 -1.550 0.000 0.794 125 L N 1.812 122.941 121.223 -0.158 0.000 2.191 125 L HA -0.037 4.310 4.340 0.013 0.000 0.212 125 L C 0.353 177.198 176.870 -0.042 0.000 1.103 125 L CA 0.779 55.524 54.840 -0.159 0.000 0.769 125 L CB -0.595 41.177 42.059 -0.479 0.000 0.908 125 L HN 0.285 nan 8.230 nan 0.000 0.438 126 c N 0.660 119.221 118.600 -0.065 0.000 2.239 126 c HA 0.405 4.983 4.570 0.013 0.000 0.325 126 c C 0.955 175.043 174.090 -0.003 0.000 1.231 126 c CA -0.550 55.776 56.329 -0.005 0.000 1.652 126 c CB 0.743 43.235 42.510 -0.030 0.000 2.284 126 c HN 0.317 nan 8.230 nan 0.000 0.499 127 K N 2.158 122.570 120.400 0.020 0.000 2.792 127 K HA 0.533 4.860 4.320 0.013 0.000 0.250 127 K C 1.388 178.017 176.600 0.049 0.000 1.844 127 K CA 1.003 57.309 56.287 0.032 0.000 1.005 127 K CB -0.935 31.588 32.500 0.039 0.000 2.199 127 K HN 0.746 nan 8.250 nan 0.000 0.360 128 G N 1.061 109.891 108.800 0.050 0.000 2.616 128 G HA2 -0.284 3.684 3.960 0.013 0.000 0.361 128 G HA3 -0.284 3.684 3.960 0.013 0.000 0.361 128 G C -0.341 174.605 174.900 0.076 0.000 1.361 128 G CA 1.107 46.240 45.100 0.056 0.000 0.969 128 G HN 0.497 nan 8.290 nan 0.000 0.528 129 E N -1.976 118.284 120.200 0.099 0.000 2.298 129 E HA 0.013 4.371 4.350 0.013 0.000 0.224 129 E C -0.888 175.793 176.600 0.136 0.000 1.146 129 E CA -0.428 56.050 56.400 0.131 0.000 0.514 129 E CB -0.705 29.052 29.700 0.096 0.000 0.962 129 E HN 0.671 nan 8.360 nan 0.000 0.431 130 L N 3.317 124.637 121.223 0.162 0.000 2.433 130 L HA 0.263 4.611 4.340 0.013 0.000 0.275 130 L C 0.375 177.408 176.870 0.272 0.000 1.128 130 L CA 0.234 55.146 54.840 0.119 0.000 0.875 130 L CB 0.202 42.182 42.059 -0.133 0.000 1.171 130 L HN 0.159 nan 8.230 nan 0.000 0.463 133 c N 0.000 118.643 118.600 0.072 0.000 2.653 133 c HA 0.000 4.578 4.570 0.013 0.000 0.325 133 c CA 0.000 56.338 56.329 0.015 0.000 1.963 133 c CB 0.000 42.467 42.510 -0.071 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568