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 1xbw_1_A DATA FIRST_RESID -1 DATA SEQUENCE ETMKFMAENR LTLTKGTAKD IIERFYTRHG IETLXGFDGM FVTQTLEQED DATA SEQUENCE FDEVKILTVW KSKQAFTDWL KSDVFKAAHK HVXXXXXXXX XPIINNKVIT DATA SEQUENCE YDIGYSYMK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 -1 E C 0.000 176.616 176.600 0.027 0.000 1.382 -1 E CA 0.000 56.413 56.400 0.022 0.000 0.976 -1 E CB 0.000 29.705 29.700 0.008 0.000 0.812 0 T N -1.127 113.433 114.554 0.010 0.000 2.887 0 T HA 0.614 4.955 4.350 -0.016 0.000 0.292 0 T C 0.353 175.050 174.700 -0.006 0.000 1.087 0 T CA -0.328 61.775 62.100 0.004 0.000 1.009 0 T CB 1.871 70.717 68.868 -0.036 0.000 1.203 0 T HN 0.236 nan 8.240 nan 0.000 0.518 1 M N 0.267 119.861 119.600 -0.009 0.000 2.353 1 M HA -0.157 4.313 4.480 -0.016 0.000 0.202 1 M C 0.114 176.437 176.300 0.038 0.000 0.434 1 M CA 0.305 55.594 55.300 -0.018 0.000 0.477 1 M CB -1.110 31.445 32.600 -0.076 0.000 1.592 1 M HN 0.662 nan 8.290 nan 0.000 0.895 2 K N -0.430 120.041 120.400 0.118 0.000 2.367 2 K HA 0.368 4.678 4.320 -0.016 0.000 0.195 2 K C -0.084 176.670 176.600 0.257 0.000 1.060 2 K CA 0.676 57.056 56.287 0.155 0.000 1.022 2 K CB 0.664 33.256 32.500 0.152 0.000 0.894 2 K HN 0.404 nan 8.250 nan 0.000 0.540 3 F N 0.893 120.919 119.950 0.126 0.000 2.569 3 F HA 0.493 5.009 4.527 -0.018 0.000 0.312 3 F C -1.145 174.781 175.800 0.209 0.000 1.109 3 F CA -1.035 57.060 58.000 0.157 0.000 0.919 3 F CB 1.639 40.738 39.000 0.165 0.000 1.211 3 F HN -0.250 nan 8.300 nan 0.000 0.446 4 M N 5.560 124.853 119.600 -0.512 0.000 2.465 4 M HA 0.835 5.306 4.480 -0.016 0.000 0.316 4 M C -1.803 174.230 176.300 -0.444 0.000 1.121 4 M CA -0.512 54.638 55.300 -0.249 0.000 0.934 4 M CB 1.832 34.345 32.600 -0.145 0.000 1.692 4 M HN 0.787 nan 8.290 nan 0.000 0.444 5 A N 3.391 126.134 122.820 -0.128 0.000 2.365 5 A HA 0.698 5.008 4.320 -0.016 0.000 0.318 5 A C -1.423 176.232 177.584 0.118 0.000 1.091 5 A CA -0.563 51.360 52.037 -0.190 0.000 0.763 5 A CB 1.528 20.232 19.000 -0.492 0.000 1.248 5 A HN 0.854 nan 8.150 nan 0.000 0.442 6 E N 2.060 122.360 120.200 0.165 0.000 2.241 6 E HA 0.254 4.595 4.350 -0.016 0.000 0.263 6 E C -1.445 175.288 176.600 0.222 0.000 0.882 6 E CA -0.647 55.884 56.400 0.218 0.000 0.769 6 E CB 1.005 30.873 29.700 0.281 0.000 1.185 6 E HN 0.671 nan 8.360 nan 0.000 0.415 7 N N 3.987 122.829 118.700 0.238 0.000 2.457 7 N HA 0.190 4.920 4.740 -0.016 0.000 0.250 7 N C -0.830 174.768 175.510 0.147 0.000 0.982 7 N CA -0.268 52.925 53.050 0.237 0.000 0.941 7 N CB 1.372 40.043 38.487 0.306 0.000 1.120 7 N HN 0.406 nan 8.380 nan 0.000 0.505 8 R N 3.522 124.095 120.500 0.123 0.000 2.207 8 R HA 0.397 4.727 4.340 -0.016 0.000 0.334 8 R C -0.792 175.548 176.300 0.067 0.000 1.013 8 R CA -0.439 55.710 56.100 0.081 0.000 0.858 8 R CB 0.516 30.858 30.300 0.071 0.000 1.094 8 R HN 0.435 nan 8.270 nan 0.000 0.457 9 L N 4.078 125.334 121.223 0.055 0.000 2.287 9 L HA 0.381 4.711 4.340 -0.016 0.000 0.287 9 L C -0.253 176.636 176.870 0.031 0.000 1.022 9 L CA -0.730 54.140 54.840 0.050 0.000 0.814 9 L CB 2.082 44.183 42.059 0.069 0.000 1.217 9 L HN 0.608 nan 8.230 nan 0.000 0.420 10 T N 5.071 119.626 114.554 0.002 0.000 2.733 10 T HA 0.610 4.950 4.350 -0.016 0.000 0.294 10 T C 0.010 174.714 174.700 0.007 0.000 0.956 10 T CA -0.282 61.798 62.100 -0.033 0.000 0.987 10 T CB 0.524 69.299 68.868 -0.155 0.000 0.920 10 T HN 0.279 nan 8.240 nan 0.000 0.470 11 L N 1.719 122.992 121.223 0.084 0.000 2.286 11 L HA 0.573 4.904 4.340 -0.016 0.000 0.265 11 L C 0.708 177.720 176.870 0.238 0.000 1.012 11 L CA -1.310 53.605 54.840 0.125 0.000 0.818 11 L CB 1.129 43.247 42.059 0.098 0.000 1.337 11 L HN 0.379 nan 8.230 nan 0.000 0.438 12 T N 0.652 115.319 114.554 0.188 0.000 2.916 12 T HA 0.049 4.389 4.350 -0.016 0.000 0.303 12 T C 0.129 174.896 174.700 0.112 0.000 1.025 12 T CA -0.119 62.088 62.100 0.178 0.000 1.142 12 T CB 0.487 69.415 68.868 0.101 0.000 0.947 12 T HN 0.316 nan 8.240 nan 0.000 0.544 13 K N 1.781 122.210 120.400 0.049 0.000 2.484 13 K HA 0.316 4.626 4.320 -0.016 0.000 0.280 13 K C 1.270 177.878 176.600 0.014 0.000 1.013 13 K CA 1.131 57.427 56.287 0.015 0.000 1.029 13 K CB -0.440 32.024 32.500 -0.060 0.000 0.902 13 K HN 0.800 nan 8.250 nan 0.000 0.481 14 G N 2.148 110.963 108.800 0.024 0.000 2.238 14 G HA2 -0.300 3.650 3.960 -0.016 0.000 0.217 14 G HA3 -0.300 3.650 3.960 -0.016 0.000 0.217 14 G C 0.739 175.655 174.900 0.026 0.000 0.996 14 G CA 0.454 45.565 45.100 0.019 0.000 0.632 14 G HN 0.812 nan 8.290 nan 0.000 0.503 15 T N -1.037 113.539 114.554 0.036 0.000 3.107 15 T HA 0.611 4.951 4.350 -0.016 0.000 0.249 15 T C 2.319 177.044 174.700 0.042 0.000 1.096 15 T CA 1.405 63.526 62.100 0.035 0.000 1.012 15 T CB 0.357 69.248 68.868 0.039 0.000 0.977 15 T HN 1.368 nan 8.240 nan 0.000 0.527 16 A N 2.737 125.587 122.820 0.049 0.000 1.892 16 A HA -0.140 4.170 4.320 -0.016 0.000 0.218 16 A C 2.399 180.015 177.584 0.053 0.000 1.188 16 A CA 1.802 53.872 52.037 0.055 0.000 0.631 16 A CB -0.700 18.332 19.000 0.054 0.000 0.822 16 A HN 0.435 nan 8.150 nan 0.000 0.447 17 K N 0.186 120.613 120.400 0.044 0.000 2.002 17 K HA -0.221 4.089 4.320 -0.016 0.000 0.209 17 K C 1.396 178.006 176.600 0.016 0.000 1.048 17 K CA 2.265 58.578 56.287 0.043 0.000 0.930 17 K CB -0.662 31.863 32.500 0.041 0.000 0.714 17 K HN 0.418 nan 8.250 nan 0.000 0.438 18 D N 0.937 121.341 120.400 0.007 0.000 2.149 18 D HA -0.143 4.487 4.640 -0.016 0.000 0.198 18 D C 1.938 178.224 176.300 -0.023 0.000 0.990 18 D CA 0.986 54.974 54.000 -0.019 0.000 0.839 18 D CB -0.002 40.790 40.800 -0.014 0.000 0.948 18 D HN 0.193 nan 8.370 nan 0.000 0.460 19 I N 0.476 121.063 120.570 0.028 0.000 2.202 19 I HA -0.170 3.990 4.170 -0.016 0.000 0.242 19 I C 2.342 178.571 176.117 0.188 0.000 1.091 19 I CA 0.898 62.253 61.300 0.092 0.000 1.368 19 I CB -0.727 37.351 38.000 0.129 0.000 1.058 19 I HN 0.094 nan 8.210 nan 0.000 0.410 20 I N 0.647 121.298 120.570 0.136 0.000 2.208 20 I HA -0.286 3.874 4.170 -0.016 0.000 0.245 20 I C 2.363 178.435 176.117 -0.074 0.000 1.097 20 I CA 1.302 62.698 61.300 0.160 0.000 1.363 20 I CB -0.353 37.723 38.000 0.127 0.000 1.051 20 I HN 0.143 nan 8.210 nan 0.000 0.413 21 E N 0.577 120.547 120.200 -0.383 0.000 2.209 21 E HA -0.219 4.121 4.350 -0.016 0.000 0.196 21 E C 2.117 178.327 176.600 -0.650 0.000 0.993 21 E CA 0.839 56.611 56.400 -1.048 0.000 0.819 21 E CB -0.206 29.196 29.700 -0.496 0.000 0.745 21 E HN 0.213 nan 8.360 nan 0.000 0.477 22 R N -1.113 119.245 120.500 -0.236 0.000 2.241 22 R HA -0.066 4.264 4.340 -0.016 0.000 0.224 22 R C 0.633 176.841 176.300 -0.154 0.000 1.101 22 R CA 0.705 56.708 56.100 -0.161 0.000 0.995 22 R CB -0.042 30.110 30.300 -0.247 0.000 0.870 22 R HN 0.174 nan 8.270 nan 0.000 0.463 23 F N -1.674 118.272 119.950 -0.006 0.000 2.727 23 F HA 0.097 4.621 4.527 -0.004 0.000 0.302 23 F C 0.731 176.681 175.800 0.249 0.000 1.097 23 F CA -0.213 57.874 58.000 0.145 0.000 1.330 23 F CB 0.364 39.465 39.000 0.169 0.000 1.084 23 F HN -0.013 nan 8.300 nan 0.000 0.578 24 Y N 0.058 120.448 120.300 0.151 0.000 2.509 24 Y HA -0.029 4.514 4.550 -0.012 0.000 0.293 24 Y C 1.504 177.384 175.900 -0.033 0.000 1.133 24 Y CA 0.148 58.287 58.100 0.065 0.000 1.283 24 Y CB -1.613 36.879 38.460 0.053 0.000 1.001 24 Y HN -0.070 nan 8.280 nan 0.000 0.555 25 T N -0.676 113.892 114.554 0.023 0.000 3.029 25 T HA 0.314 4.655 4.350 -0.016 0.000 0.346 25 T C 0.876 175.306 174.700 -0.450 0.000 1.211 25 T CA -0.930 61.005 62.100 -0.276 0.000 1.009 25 T CB 0.556 69.141 68.868 -0.471 0.000 1.084 25 T HN 0.409 nan 8.240 nan 0.000 0.536 26 R N 1.580 121.939 120.500 -0.235 0.000 2.323 26 R HA 0.023 4.354 4.340 -0.016 0.000 0.198 26 R C 0.098 176.362 176.300 -0.061 0.000 0.988 26 R CA 0.021 56.064 56.100 -0.095 0.000 1.041 26 R CB -0.698 29.583 30.300 -0.032 0.000 0.926 26 R HN 0.768 nan 8.270 nan 0.000 0.476 27 H N -0.371 118.665 119.070 -0.057 0.000 2.958 27 H HA -0.142 4.406 4.556 -0.013 0.000 0.274 27 H C 1.002 176.326 175.328 -0.006 0.000 1.184 27 H CA 1.081 57.104 56.048 -0.042 0.000 1.143 27 H CB -1.814 27.930 29.762 -0.029 0.000 1.297 27 H HN 0.711 nan 8.280 nan 0.000 0.356 28 G N 0.341 109.150 108.800 0.015 0.000 2.132 28 G HA2 -0.334 3.617 3.960 -0.016 0.000 0.228 28 G HA3 -0.334 3.617 3.960 -0.016 0.000 0.228 28 G C 1.039 175.924 174.900 -0.026 0.000 1.000 28 G CA 0.398 45.500 45.100 0.003 0.000 0.693 28 G HN 0.594 nan 8.290 nan 0.000 0.515 29 I N 0.082 120.581 120.570 -0.119 0.000 2.614 29 I HA -0.071 4.090 4.170 -0.016 0.000 0.258 29 I C 2.182 177.924 176.117 -0.626 0.000 1.189 29 I CA 2.073 63.169 61.300 -0.340 0.000 1.462 29 I CB 0.112 37.751 38.000 -0.601 0.000 1.092 29 I HN 0.360 nan 8.210 nan 0.000 0.442 30 E N -0.075 119.852 120.200 -0.454 0.000 2.418 30 E HA -0.159 4.182 4.350 -0.016 0.000 0.197 30 E C 1.811 178.400 176.600 -0.018 0.000 1.026 30 E CA 1.210 57.492 56.400 -0.197 0.000 0.862 30 E CB -0.700 28.973 29.700 -0.044 0.000 0.799 30 E HN 0.547 nan 8.360 nan 0.000 0.518 31 T N -1.567 112.973 114.554 -0.024 0.000 3.148 31 T HA 0.128 4.468 4.350 -0.016 0.000 0.253 31 T C 0.738 175.487 174.700 0.081 0.000 1.134 31 T CA -0.089 62.033 62.100 0.036 0.000 1.051 31 T CB -0.275 68.615 68.868 0.037 0.000 0.959 31 T HN -0.001 nan 8.240 nan 0.000 0.525 35 F N 2.339 122.361 119.950 0.121 0.000 2.410 35 F HA 0.567 5.086 4.527 -0.013 0.000 0.348 35 F C 0.411 176.037 175.800 -0.289 0.000 1.106 35 F CA -0.557 57.238 58.000 -0.343 0.000 1.163 35 F CB 1.317 40.047 39.000 -0.450 0.000 1.129 35 F HN -0.059 nan 8.300 nan 0.000 0.516 36 D N 3.352 123.070 120.400 -1.136 0.000 2.454 36 D HA 0.287 4.917 4.640 -0.016 0.000 0.214 36 D C 0.672 176.331 176.300 -1.068 0.000 1.088 36 D CA 0.718 54.228 54.000 -0.817 0.000 0.855 36 D CB 1.001 41.526 40.800 -0.458 0.000 1.025 36 D HN 0.709 nan 8.370 nan 0.000 0.502 37 G N 0.859 108.565 108.800 -1.823 0.000 2.321 37 G HA2 0.431 4.382 3.960 -0.016 0.000 0.298 37 G HA3 0.431 4.382 3.960 -0.016 0.000 0.298 37 G C -1.619 172.741 174.900 -0.899 0.000 1.385 37 G CA -0.568 43.821 45.100 -1.186 0.000 0.856 37 G HN 0.034 nan 8.290 nan 0.000 0.584 38 M N -1.326 117.934 119.600 -0.566 0.000 2.465 38 M HA 0.866 5.337 4.480 -0.016 0.000 0.284 38 M C -2.148 173.833 176.300 -0.531 0.000 1.212 38 M CA -0.865 54.226 55.300 -0.348 0.000 0.910 38 M CB 2.421 35.037 32.600 0.026 0.000 1.725 38 M HN 0.392 nan 8.290 nan 0.000 0.477 39 F N 0.949 120.874 119.950 -0.042 0.000 2.556 39 F HA 0.747 5.264 4.527 -0.017 0.000 0.314 39 F C -0.807 174.961 175.800 -0.055 0.000 1.106 39 F CA -0.893 57.080 58.000 -0.045 0.000 0.911 39 F CB 2.575 41.535 39.000 -0.065 0.000 1.190 39 F HN 0.393 nan 8.300 nan 0.000 0.448 40 V N 2.323 122.327 119.914 0.149 0.000 2.407 40 V HA 0.617 4.728 4.120 -0.016 0.000 0.291 40 V C -0.217 175.908 176.094 0.051 0.000 1.018 40 V CA -0.610 61.696 62.300 0.010 0.000 0.842 40 V CB 1.637 33.428 31.823 -0.054 0.000 0.996 40 V HN 0.884 nan 8.190 nan 0.000 0.426 41 T N 1.752 116.315 114.554 0.016 0.000 2.940 41 T HA 0.709 5.049 4.350 -0.016 0.000 0.288 41 T C -0.793 173.914 174.700 0.011 0.000 1.045 41 T CA -0.758 61.350 62.100 0.015 0.000 1.018 41 T CB 2.406 71.267 68.868 -0.013 0.000 1.151 41 T HN 0.570 nan 8.240 nan 0.000 0.529 42 Q N 0.755 120.565 119.800 0.017 0.000 2.310 42 Q HA 0.389 4.719 4.340 -0.016 0.000 0.270 42 Q C -1.098 174.911 176.000 0.016 0.000 1.025 42 Q CA -0.604 55.213 55.803 0.024 0.000 0.772 42 Q CB 1.759 30.519 28.738 0.036 0.000 1.253 42 Q HN 0.841 nan 8.270 nan 0.000 0.450 43 T N 4.352 118.918 114.554 0.020 0.000 2.888 43 T HA 0.212 4.553 4.350 -0.016 0.000 0.301 43 T C 0.385 175.097 174.700 0.019 0.000 1.001 43 T CA 0.052 62.162 62.100 0.016 0.000 1.147 43 T CB 0.121 69.005 68.868 0.025 0.000 0.931 43 T HN 0.435 nan 8.240 nan 0.000 0.541 44 L N 2.825 124.055 121.223 0.011 0.000 2.439 44 L HA 0.322 4.653 4.340 -0.016 0.000 0.259 44 L C 1.077 177.955 176.870 0.013 0.000 1.129 44 L CA -0.592 54.255 54.840 0.011 0.000 0.803 44 L CB 0.262 42.323 42.059 0.003 0.000 1.161 44 L HN 0.790 nan 8.230 nan 0.000 0.462 45 E N -0.259 119.948 120.200 0.012 0.000 2.637 45 E HA -0.188 4.152 4.350 -0.016 0.000 0.265 45 E C -0.732 175.879 176.600 0.017 0.000 1.073 45 E CA 0.092 56.499 56.400 0.011 0.000 0.778 45 E CB -0.988 28.717 29.700 0.008 0.000 1.362 45 E HN 0.453 nan 8.360 nan 0.000 0.413 46 Q N 0.252 120.067 119.800 0.024 0.000 2.257 46 Q HA 0.198 4.528 4.340 -0.016 0.000 0.255 46 Q C 1.032 177.041 176.000 0.016 0.000 0.920 46 Q CA -0.029 55.795 55.803 0.035 0.000 0.927 46 Q CB 1.394 30.167 28.738 0.058 0.000 1.229 46 Q HN 0.143 nan 8.270 nan 0.000 0.433 47 E N 1.105 121.306 120.200 0.003 0.000 2.206 47 E HA 0.002 4.342 4.350 -0.016 0.000 0.195 47 E C 0.300 176.851 176.600 -0.082 0.000 0.935 47 E CA 0.572 56.955 56.400 -0.029 0.000 0.875 47 E CB 0.567 30.250 29.700 -0.028 0.000 0.841 47 E HN 0.520 nan 8.360 nan 0.000 0.477 48 D N -0.589 119.748 120.400 -0.105 0.000 2.240 48 D HA 0.091 4.721 4.640 -0.016 0.000 0.206 48 D C 0.087 176.021 176.300 -0.612 0.000 0.963 48 D CA 0.683 54.487 54.000 -0.326 0.000 0.863 48 D CB 0.520 41.154 40.800 -0.275 0.000 0.973 48 D HN 0.015 nan 8.370 nan 0.000 0.501 49 F N 0.327 120.284 119.950 0.012 0.000 2.626 49 F HA 0.288 4.804 4.527 -0.018 0.000 0.311 49 F C -0.098 175.711 175.800 0.015 0.000 1.088 49 F CA -1.122 56.887 58.000 0.014 0.000 0.949 49 F CB 1.732 40.742 39.000 0.016 0.000 1.322 49 F HN -0.413 nan 8.300 nan 0.000 0.461 50 D N 0.973 121.515 120.400 0.236 0.000 2.181 50 D HA 0.276 4.906 4.640 -0.016 0.000 0.248 50 D C -1.076 175.299 176.300 0.125 0.000 1.020 50 D CA -0.194 53.888 54.000 0.136 0.000 0.891 50 D CB 1.963 42.822 40.800 0.097 0.000 1.187 50 D HN 0.597 nan 8.370 nan 0.000 0.443 51 E N 1.329 121.580 120.200 0.084 0.000 2.241 51 E HA 0.430 4.771 4.350 -0.016 0.000 0.263 51 E C -1.705 174.920 176.600 0.043 0.000 0.882 51 E CA -0.684 55.752 56.400 0.060 0.000 0.769 51 E CB 1.477 31.208 29.700 0.051 0.000 1.185 51 E HN 0.044 nan 8.360 nan 0.000 0.415 52 V N 4.829 124.764 119.914 0.036 0.000 2.448 52 V HA 0.410 4.520 4.120 -0.016 0.000 0.295 52 V C -0.445 175.647 176.094 -0.002 0.000 1.025 52 V CA -0.743 61.564 62.300 0.013 0.000 0.859 52 V CB 1.774 33.605 31.823 0.013 0.000 0.988 52 V HN 0.615 nan 8.190 nan 0.000 0.431 53 K N 4.710 125.100 120.400 -0.016 0.000 2.292 53 K HA 0.648 4.958 4.320 -0.016 0.000 0.257 53 K C -1.378 175.198 176.600 -0.041 0.000 0.940 53 K CA -0.699 55.587 56.287 -0.001 0.000 0.811 53 K CB 2.263 34.775 32.500 0.020 0.000 1.120 53 K HN 0.435 nan 8.250 nan 0.000 0.428 54 I N 4.430 124.982 120.570 -0.030 0.000 2.337 54 I HA 0.205 4.365 4.170 -0.016 0.000 0.285 54 I C -0.583 175.589 176.117 0.091 0.000 1.041 54 I CA -0.176 61.091 61.300 -0.055 0.000 1.199 54 I CB 0.606 38.535 38.000 -0.118 0.000 1.370 54 I HN 0.312 nan 8.210 nan 0.000 0.470 55 L N 6.427 127.709 121.223 0.099 0.000 2.275 55 L HA 0.569 4.899 4.340 -0.016 0.000 0.288 55 L C 0.217 177.145 176.870 0.096 0.000 1.046 55 L CA -0.499 54.416 54.840 0.125 0.000 0.805 55 L CB 1.087 43.228 42.059 0.136 0.000 1.193 55 L HN 0.574 nan 8.230 nan 0.000 0.426 56 T N 0.168 114.786 114.554 0.107 0.000 2.829 56 T HA 0.680 5.021 4.350 -0.016 0.000 0.280 56 T C -0.387 174.222 174.700 -0.152 0.000 0.999 56 T CA -0.755 61.327 62.100 -0.030 0.000 0.983 56 T CB 2.003 70.974 68.868 0.171 0.000 0.968 56 T HN 0.154 nan 8.240 nan 0.000 0.446 57 V N 3.145 122.757 119.914 -0.504 0.000 2.459 57 V HA 0.649 4.760 4.120 -0.016 0.000 0.295 57 V C -0.938 174.790 176.094 -0.611 0.000 1.029 57 V CA -0.800 61.282 62.300 -0.364 0.000 0.874 57 V CB 0.830 32.466 31.823 -0.311 0.000 0.985 57 V HN 0.970 nan 8.190 nan 0.000 0.438 58 W N 2.427 123.752 121.300 0.042 0.000 3.017 58 W HA 0.553 5.201 4.660 -0.020 0.000 0.341 58 W C 0.948 177.527 176.519 0.100 0.000 1.180 58 W CA -1.080 56.327 57.345 0.103 0.000 1.097 58 W CB 1.516 31.146 29.460 0.284 0.000 1.468 58 W HN 0.569 nan 8.180 nan 0.000 0.584 59 K N -0.024 120.582 120.400 0.342 0.000 2.400 59 K HA 0.326 4.636 4.320 -0.016 0.000 0.194 59 K C 0.206 176.927 176.600 0.202 0.000 1.033 59 K CA 0.716 57.124 56.287 0.201 0.000 1.021 59 K CB 0.333 32.914 32.500 0.135 0.000 0.808 59 K HN 0.312 nan 8.250 nan 0.000 0.505 60 S N -1.123 114.720 115.700 0.238 0.000 2.578 60 S HA 0.169 4.629 4.470 -0.016 0.000 0.272 60 S C 0.053 174.542 174.600 -0.185 0.000 1.145 60 S CA -0.970 57.276 58.200 0.077 0.000 0.835 60 S CB 1.406 64.621 63.200 0.026 0.000 1.104 60 S HN 0.139 nan 8.310 nan 0.000 0.458 61 K N 0.632 120.719 120.400 -0.522 0.000 2.097 61 K HA -0.159 4.151 4.320 -0.016 0.000 0.206 61 K C 1.995 178.252 176.600 -0.572 0.000 1.049 61 K CA 1.813 57.388 56.287 -1.187 0.000 0.933 61 K CB -0.361 31.658 32.500 -0.802 0.000 0.717 61 K HN 0.710 nan 8.250 nan 0.000 0.442 62 Q N 0.000 119.620 119.800 -0.300 0.000 2.170 62 Q HA -0.139 4.191 4.340 -0.016 0.000 0.203 62 Q C 1.800 177.687 176.000 -0.188 0.000 0.976 62 Q CA 1.412 57.096 55.803 -0.199 0.000 0.858 62 Q CB -0.162 28.508 28.738 -0.113 0.000 0.907 62 Q HN 0.445 nan 8.270 nan 0.000 0.433 63 A N 0.203 122.939 122.820 -0.141 0.000 1.933 63 A HA -0.187 4.123 4.320 -0.016 0.000 0.218 63 A C 1.807 179.115 177.584 -0.461 0.000 1.175 63 A CA 1.346 53.345 52.037 -0.063 0.000 0.628 63 A CB -0.870 18.287 19.000 0.262 0.000 0.814 63 A HN 0.646 nan 8.150 nan 0.000 0.444 64 F N 1.760 121.155 119.950 -0.925 0.000 2.128 64 F HA -0.125 4.392 4.527 -0.017 0.000 0.295 64 F C 2.719 178.243 175.800 -0.460 0.000 1.100 64 F CA 2.392 59.703 58.000 -1.149 0.000 1.260 64 F CB -0.904 37.601 39.000 -0.825 0.000 1.009 64 F HN 0.309 nan 8.300 nan 0.000 0.476 65 T N -2.112 112.113 114.554 -0.548 0.000 2.833 65 T HA -0.188 4.152 4.350 -0.016 0.000 0.269 65 T C 1.615 176.054 174.700 -0.435 0.000 1.054 65 T CA 1.794 63.570 62.100 -0.540 0.000 1.135 65 T CB -0.747 67.939 68.868 -0.303 0.000 0.869 65 T HN 0.227 nan 8.240 nan 0.000 0.466 66 D N 0.036 120.258 120.400 -0.297 0.000 2.144 66 D HA 0.005 4.635 4.640 -0.016 0.000 0.200 66 D C 1.361 177.566 176.300 -0.158 0.000 0.978 66 D CA 0.776 54.666 54.000 -0.183 0.000 0.833 66 D CB -0.547 40.205 40.800 -0.080 0.000 0.961 66 D HN 0.616 nan 8.370 nan 0.000 0.470 67 W N 0.946 122.026 121.300 -0.367 0.000 2.358 67 W HA -0.145 4.506 4.660 -0.015 0.000 0.303 67 W C 1.538 177.846 176.519 -0.352 0.000 1.208 67 W CA 0.735 57.941 57.345 -0.231 0.000 1.274 67 W CB -0.472 28.866 29.460 -0.203 0.000 1.138 67 W HN -0.085 nan 8.180 nan 0.000 0.515 68 L N 1.027 121.702 121.223 -0.913 0.000 2.187 68 L HA -0.186 4.144 4.340 -0.016 0.000 0.213 68 L C 2.014 178.264 176.870 -1.033 0.000 1.100 68 L CA 1.877 55.827 54.840 -1.483 0.000 0.765 68 L CB -1.130 40.238 42.059 -1.152 0.000 0.904 68 L HN -0.042 nan 8.230 nan 0.000 0.437 69 K N -1.165 118.892 120.400 -0.572 0.000 2.417 69 K HA 0.112 4.422 4.320 -0.016 0.000 0.196 69 K C 0.833 177.313 176.600 -0.201 0.000 1.023 69 K CA -0.014 56.072 56.287 -0.335 0.000 1.122 69 K CB 0.216 32.572 32.500 -0.240 0.000 0.850 69 K HN 0.336 nan 8.250 nan 0.000 0.521 70 S N -0.332 115.256 115.700 -0.187 0.000 2.693 70 S HA 0.162 4.622 4.470 -0.016 0.000 0.276 70 S C 0.472 175.076 174.600 0.008 0.000 1.192 70 S CA -0.755 57.424 58.200 -0.034 0.000 0.994 70 S CB 1.239 64.492 63.200 0.087 0.000 1.012 70 S HN -0.035 nan 8.310 nan 0.000 0.550 71 D N 0.494 120.917 120.400 0.038 0.000 2.234 71 D HA -0.051 4.579 4.640 -0.016 0.000 0.205 71 D C 2.040 178.373 176.300 0.055 0.000 0.962 71 D CA 1.293 55.312 54.000 0.032 0.000 0.855 71 D CB -0.599 40.218 40.800 0.028 0.000 0.951 71 D HN 0.498 nan 8.370 nan 0.000 0.500 72 V N -0.863 119.126 119.914 0.126 0.000 2.626 72 V HA -0.149 3.962 4.120 -0.016 0.000 0.252 72 V C 2.167 178.381 176.094 0.200 0.000 1.067 72 V CA 0.939 63.354 62.300 0.192 0.000 1.081 72 V CB -1.051 30.951 31.823 0.300 0.000 0.686 72 V HN -0.007 nan 8.190 nan 0.000 0.468 73 F N 1.846 121.760 119.950 -0.060 0.000 2.113 73 F HA -0.001 4.522 4.527 -0.006 0.000 0.297 73 F C 2.374 178.073 175.800 -0.167 0.000 1.103 73 F CA 2.072 59.881 58.000 -0.318 0.000 1.248 73 F CB -0.281 38.188 39.000 -0.884 0.000 0.999 73 F HN 0.024 nan 8.300 nan 0.000 0.475 74 K N 0.324 120.657 120.400 -0.110 0.000 2.032 74 K HA -0.173 4.137 4.320 -0.016 0.000 0.209 74 K C 2.306 178.787 176.600 -0.198 0.000 1.048 74 K CA 1.430 57.621 56.287 -0.160 0.000 0.927 74 K CB -0.671 31.793 32.500 -0.060 0.000 0.712 74 K HN 0.362 nan 8.250 nan 0.000 0.441 75 A N 1.396 124.105 122.820 -0.186 0.000 1.933 75 A HA -0.097 4.213 4.320 -0.016 0.000 0.218 75 A C 2.335 179.554 177.584 -0.608 0.000 1.175 75 A CA 1.824 53.681 52.037 -0.300 0.000 0.628 75 A CB -0.577 18.288 19.000 -0.224 0.000 0.814 75 A HN 0.351 nan 8.150 nan 0.000 0.444 76 A N -1.859 120.645 122.820 -0.527 0.000 1.970 76 A HA -0.119 4.191 4.320 -0.016 0.000 0.216 76 A C 2.101 179.519 177.584 -0.277 0.000 1.170 76 A CA 1.470 53.242 52.037 -0.442 0.000 0.645 76 A CB -0.762 18.259 19.000 0.036 0.000 0.816 76 A HN 0.691 nan 8.150 nan 0.000 0.447 77 H N -0.091 118.711 119.070 -0.446 0.000 2.428 77 H HA 0.029 4.569 4.556 -0.027 0.000 0.296 77 H C 1.881 177.063 175.328 -0.243 0.000 1.062 77 H CA 1.712 57.522 56.048 -0.397 0.000 1.350 77 H CB 0.056 29.431 29.762 -0.644 0.000 1.403 77 H HN 0.558 nan 8.280 nan 0.000 0.533 78 K N -0.644 119.710 120.400 -0.078 0.000 2.243 78 K HA -0.124 4.186 4.320 -0.016 0.000 0.201 78 K C 2.009 178.561 176.600 -0.080 0.000 1.051 78 K CA 0.633 56.888 56.287 -0.053 0.000 0.970 78 K CB 0.029 32.497 32.500 -0.055 0.000 0.755 78 K HN 0.232 nan 8.250 nan 0.000 0.465 79 H N -0.083 118.843 119.070 -0.241 0.000 2.395 79 H HA 0.044 4.590 4.556 -0.017 0.000 0.299 79 H C 0.561 175.777 175.328 -0.187 0.000 1.070 79 H CA 1.200 57.135 56.048 -0.189 0.000 1.356 79 H CB 0.135 29.790 29.762 -0.178 0.000 1.401 79 H HN -0.001 nan 8.280 nan 0.000 0.524 91 I N 2.049 122.639 120.570 0.033 0.000 2.574 91 I HA 0.046 4.206 4.170 -0.016 0.000 0.291 91 I C 1.368 177.499 176.117 0.023 0.000 1.131 91 I CA 0.219 61.538 61.300 0.032 0.000 1.352 91 I CB 0.296 38.310 38.000 0.025 0.000 1.431 91 I HN 0.096 nan 8.210 nan 0.000 0.543 92 I N 4.946 125.526 120.570 0.017 0.000 2.277 92 I HA -0.060 4.101 4.170 -0.016 0.000 0.243 92 I C 0.960 177.062 176.117 -0.026 0.000 1.094 92 I CA 1.031 62.328 61.300 -0.005 0.000 1.393 92 I CB -0.153 37.825 38.000 -0.037 0.000 1.078 92 I HN 0.609 nan 8.210 nan 0.000 0.417 93 N N 0.986 119.663 118.700 -0.039 0.000 2.380 93 N HA 0.309 5.039 4.740 -0.016 0.000 0.290 93 N C -1.180 174.334 175.510 0.007 0.000 1.236 93 N CA -0.437 52.597 53.050 -0.028 0.000 0.780 93 N CB 1.984 40.432 38.487 -0.065 0.000 1.438 93 N HN -0.012 nan 8.380 nan 0.000 0.491 94 N N 1.161 119.878 118.700 0.028 0.000 2.572 94 N HA 0.138 4.868 4.740 -0.016 0.000 0.287 94 N C -1.744 173.811 175.510 0.075 0.000 1.136 94 N CA -0.205 52.882 53.050 0.062 0.000 0.900 94 N CB 1.635 40.167 38.487 0.075 0.000 1.484 94 N HN 0.516 nan 8.380 nan 0.000 0.526 95 K N 2.572 123.021 120.400 0.082 0.000 2.375 95 K HA 0.582 4.893 4.320 -0.016 0.000 0.249 95 K C -1.387 175.285 176.600 0.119 0.000 0.942 95 K CA -0.593 55.744 56.287 0.084 0.000 0.806 95 K CB 1.917 34.448 32.500 0.051 0.000 1.227 95 K HN 0.163 nan 8.250 nan 0.000 0.430 96 V N 4.728 124.717 119.914 0.126 0.000 2.555 96 V HA 0.510 4.620 4.120 -0.016 0.000 0.302 96 V C -0.762 175.379 176.094 0.078 0.000 1.038 96 V CA -0.805 61.591 62.300 0.161 0.000 0.887 96 V CB 1.417 33.388 31.823 0.248 0.000 0.991 96 V HN 0.629 nan 8.190 nan 0.000 0.434 97 I N 3.287 123.872 120.570 0.025 0.000 2.730 97 I HA 0.738 4.898 4.170 -0.016 0.000 0.298 97 I C 0.129 176.053 176.117 -0.321 0.000 1.089 97 I CA -0.233 60.968 61.300 -0.165 0.000 1.041 97 I CB 2.570 40.445 38.000 -0.209 0.000 1.235 97 I HN 0.752 nan 8.210 nan 0.000 0.423 98 T N 0.341 114.579 114.554 -0.525 0.000 2.916 98 T HA 0.849 5.189 4.350 -0.016 0.000 0.292 98 T C -1.111 173.102 174.700 -0.813 0.000 1.055 98 T CA -0.838 60.917 62.100 -0.574 0.000 1.009 98 T CB 1.525 70.283 68.868 -0.183 0.000 1.118 98 T HN 0.402 nan 8.240 nan 0.000 0.497 99 Y N -1.170 118.817 120.300 -0.523 0.000 2.597 99 Y HA 0.531 5.071 4.550 -0.017 0.000 0.340 99 Y C -0.806 174.914 175.900 -0.300 0.000 1.097 99 Y CA -1.376 56.544 58.100 -0.300 0.000 1.037 99 Y CB 1.721 40.047 38.460 -0.223 0.000 1.305 99 Y HN 0.552 nan 8.280 nan 0.000 0.463 100 D N 1.988 122.449 120.400 0.102 0.000 2.274 100 D HA 0.383 5.014 4.640 -0.016 0.000 0.239 100 D C -0.560 175.796 176.300 0.094 0.000 1.104 100 D CA -0.100 53.979 54.000 0.131 0.000 0.840 100 D CB 1.399 42.282 40.800 0.139 0.000 1.100 100 D HN 0.392 nan 8.370 nan 0.000 0.477 101 I N 1.934 122.553 120.570 0.080 0.000 2.322 101 I HA 0.168 4.328 4.170 -0.016 0.000 0.292 101 I C 1.650 177.815 176.117 0.079 0.000 1.060 101 I CA -0.121 61.208 61.300 0.048 0.000 1.309 101 I CB 1.307 39.318 38.000 0.019 0.000 1.415 101 I HN 0.453 nan 8.210 nan 0.000 0.492 102 G N 5.863 114.720 108.800 0.096 0.000 2.880 102 G HA2 -0.051 3.899 3.960 -0.016 0.000 0.209 102 G HA3 -0.051 3.899 3.960 -0.016 0.000 0.209 102 G C -0.077 174.941 174.900 0.198 0.000 1.157 102 G CA 0.331 45.504 45.100 0.123 0.000 0.779 102 G HN 0.555 nan 8.290 nan 0.000 0.539 103 Y N 0.706 121.019 120.300 0.022 0.000 2.409 103 Y HA 0.442 4.983 4.550 -0.016 0.000 0.321 103 Y C -1.109 174.808 175.900 0.028 0.000 1.209 103 Y CA -1.287 56.830 58.100 0.027 0.000 1.086 103 Y CB 1.073 39.547 38.460 0.023 0.000 1.320 103 Y HN 0.176 nan 8.280 nan 0.000 0.440 104 S N 4.768 120.037 115.700 -0.717 0.000 2.540 104 S HA 0.676 5.136 4.470 -0.016 0.000 0.275 104 S C -2.117 172.119 174.600 -0.606 0.000 1.123 104 S CA -0.701 57.187 58.200 -0.519 0.000 0.907 104 S CB 2.120 65.179 63.200 -0.234 0.000 1.081 104 S HN 0.899 nan 8.310 nan 0.000 0.476 105 Y N 3.401 123.423 120.300 -0.462 0.000 2.400 105 Y HA 0.569 5.109 4.550 -0.017 0.000 0.335 105 Y C -1.433 174.387 175.900 -0.134 0.000 1.066 105 Y CA -0.973 56.960 58.100 -0.277 0.000 1.285 105 Y CB 1.228 39.588 38.460 -0.168 0.000 1.103 105 Y HN 0.737 nan 8.280 nan 0.000 0.490 106 M N 6.401 125.801 119.600 -0.335 0.000 2.088 106 M HA 0.308 4.778 4.480 -0.016 0.000 0.346 106 M C -0.330 175.763 176.300 -0.344 0.000 1.111 106 M CA -0.591 54.586 55.300 -0.205 0.000 1.017 106 M CB 0.976 33.486 32.600 -0.150 0.000 1.568 106 M HN 0.705 nan 8.290 nan 0.000 0.445 107 K N 0.000 120.305 120.400 -0.159 0.000 2.780 107 K HA 0.000 4.310 4.320 -0.016 0.000 0.191 107 K CA 0.000 56.220 56.287 -0.112 0.000 0.838 107 K CB 0.000 32.595 32.500 0.158 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543