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 1vfb_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LSASVGETVT ITcRASGNIH NYLAWYQQKQ GKSPQLLVYY DATA SEQUENCE TTTLADGVPS RFSGSGSGTQ YSLKINSLQP EDFGSYYcQH FWSTPRTFGG DATA SEQUENCE GTKLEIK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.326 176.300 0.043 0.000 2.045 1 D CA 0.000 54.034 54.000 0.057 0.000 0.868 1 D CB 0.000 40.834 40.800 0.056 0.000 0.688 2 I N 2.127 122.713 120.570 0.026 0.000 2.441 2 I HA 0.071 nan 4.170 nan 0.000 0.287 2 I C -0.797 175.319 176.117 -0.001 0.000 1.049 2 I CA 0.145 61.403 61.300 -0.070 0.000 1.381 2 I CB 0.548 38.354 38.000 -0.324 0.000 1.409 2 I HN 0.369 8.622 8.210 0.071 0.000 0.523 3 V N 7.246 127.164 119.914 0.007 0.000 2.630 3 V HA 0.421 nan 4.120 nan 0.000 0.305 3 V C -1.429 174.688 176.094 0.039 0.000 1.046 3 V CA -1.429 60.898 62.300 0.045 0.000 0.934 3 V CB 2.393 34.241 31.823 0.042 0.000 1.003 3 V HN 0.349 8.534 8.190 -0.009 0.000 0.451 4 L N 3.756 125.019 121.223 0.066 0.000 2.313 4 L HA 0.571 nan 4.340 nan 0.000 0.283 4 L C -0.596 176.320 176.870 0.076 0.000 1.013 4 L CA -0.955 53.922 54.840 0.060 0.000 0.816 4 L CB 2.106 44.197 42.059 0.054 0.000 1.236 4 L HN 0.352 8.634 8.230 0.086 0.000 0.419 5 T N 6.652 121.250 114.554 0.073 0.000 2.753 5 T HA 0.256 nan 4.350 nan 0.000 0.297 5 T C -1.548 173.211 174.700 0.099 0.000 0.981 5 T CA -0.330 61.818 62.100 0.079 0.000 0.956 5 T CB 0.132 69.038 68.868 0.064 0.000 0.936 5 T HN 0.576 8.857 8.240 0.068 0.000 0.463 6 Q N 7.532 127.400 119.800 0.113 0.000 2.282 6 Q HA 0.571 nan 4.340 nan 0.000 0.260 6 Q C -1.516 174.558 176.000 0.123 0.000 0.964 6 Q CA -1.027 54.862 55.803 0.144 0.000 0.880 6 Q CB 2.062 30.900 28.738 0.166 0.000 1.286 6 Q HN 0.392 8.727 8.270 0.108 0.000 0.445 7 S N 3.956 119.732 115.700 0.126 0.000 2.570 7 S HA 0.644 nan 4.470 nan 0.000 0.270 7 S C -2.686 171.963 174.600 0.081 0.000 1.149 7 S CA -2.607 55.646 58.200 0.089 0.000 0.837 7 S CB 1.795 65.035 63.200 0.068 0.000 1.124 7 S HN 0.300 8.705 8.310 0.159 0.000 0.465 8 P HA 0.220 nan 4.420 nan 0.000 0.277 8 P C 0.037 177.371 177.300 0.056 0.000 1.271 8 P CA -1.117 62.013 63.100 0.048 0.000 0.795 8 P CB 1.434 33.154 31.700 0.033 0.000 1.101 9 A N -1.079 121.772 122.820 0.051 0.000 1.930 9 A HA -0.161 nan 4.320 nan 0.000 0.217 9 A C 0.341 177.955 177.584 0.050 0.000 1.175 9 A CA 3.012 55.080 52.037 0.051 0.000 0.627 9 A CB -0.123 18.906 19.000 0.048 0.000 0.815 9 A HN 0.561 8.739 8.150 0.047 0.000 0.443 10 S N -5.066 110.663 115.700 0.048 0.000 2.564 10 S HA 0.747 nan 4.470 nan 0.000 0.274 10 S C -1.732 172.898 174.600 0.049 0.000 1.124 10 S CA -0.073 58.160 58.200 0.055 0.000 0.869 10 S CB 2.894 66.125 63.200 0.052 0.000 1.105 10 S HN -0.604 7.733 8.310 0.044 0.000 0.472 11 L N 2.516 123.775 121.223 0.060 0.000 2.436 11 L HA 0.398 nan 4.340 nan 0.000 0.268 11 L C -1.503 175.414 176.870 0.079 0.000 0.974 11 L CA -0.179 54.691 54.840 0.050 0.000 0.826 11 L CB 4.120 46.196 42.059 0.028 0.000 1.291 11 L HN 0.581 8.859 8.230 0.080 0.000 0.406 12 S N 3.964 119.705 115.700 0.068 0.000 2.462 12 S HA 0.906 nan 4.470 nan 0.000 0.294 12 S C -1.710 172.948 174.600 0.097 0.000 1.144 12 S CA -0.630 57.622 58.200 0.086 0.000 1.088 12 S CB 0.764 63.994 63.200 0.051 0.000 1.009 12 S HN 0.130 8.468 8.310 0.047 0.000 0.484 13 A N 4.424 127.346 122.820 0.171 0.000 2.572 13 A HA 0.388 nan 4.320 nan 0.000 0.295 13 A C -1.810 175.917 177.584 0.239 0.000 1.072 13 A CA -0.876 51.256 52.037 0.159 0.000 0.691 13 A CB 3.555 22.621 19.000 0.110 0.000 1.291 13 A HN 0.852 9.146 8.150 0.239 0.000 0.404 14 S N -0.341 115.450 115.700 0.152 0.000 2.654 14 S HA 0.276 nan 4.470 nan 0.000 0.283 14 S C -0.145 174.562 174.600 0.177 0.000 1.180 14 S CA -0.964 57.330 58.200 0.157 0.000 1.021 14 S CB 1.276 64.519 63.200 0.072 0.000 1.018 14 S HN -0.057 8.578 8.310 0.092 -0.269 0.532 15 V N 0.878 120.913 119.914 0.201 0.000 2.617 15 V HA -0.205 nan 4.120 nan 0.000 0.304 15 V C 1.012 177.132 176.094 0.043 0.000 1.040 15 V CA 2.494 64.872 62.300 0.129 0.000 1.149 15 V CB -0.749 31.157 31.823 0.139 0.000 0.914 15 V HN 0.493 8.805 8.190 0.204 0.000 0.487 16 G N 6.424 115.220 108.800 -0.007 0.000 2.232 16 G HA2 -0.356 nan 3.960 nan 0.000 0.226 16 G HA3 -0.356 nan 3.960 nan 0.000 0.226 16 G C -0.469 174.403 174.900 -0.046 0.000 0.996 16 G CA -0.210 44.873 45.100 -0.028 0.000 0.626 16 G HN 0.567 8.737 8.290 -0.033 0.101 0.509 17 E N 1.596 121.771 120.200 -0.042 0.000 2.408 17 E HA -0.045 nan 4.350 nan 0.000 0.259 17 E C -0.785 175.752 176.600 -0.104 0.000 1.110 17 E CA 0.418 56.783 56.400 -0.057 0.000 0.929 17 E CB 1.270 30.947 29.700 -0.037 0.000 0.971 17 E HN -0.499 7.779 8.360 -0.017 0.071 0.438 18 T N 1.252 115.744 114.554 -0.104 0.000 2.829 18 T HA 0.567 nan 4.350 nan 0.000 0.282 18 T C -0.890 173.728 174.700 -0.136 0.000 0.990 18 T CA -0.355 61.662 62.100 -0.138 0.000 1.028 18 T CB 0.836 69.632 68.868 -0.120 0.000 0.951 18 T HN 0.093 8.284 8.240 -0.081 0.000 0.460 19 V N 0.762 120.570 119.914 -0.177 0.000 3.102 19 V HA 0.699 nan 4.120 nan 0.000 0.312 19 V C -2.198 173.781 176.094 -0.191 0.000 1.135 19 V CA -2.449 59.753 62.300 -0.163 0.000 1.022 19 V CB 3.980 35.700 31.823 -0.173 0.000 1.056 19 V HN 0.432 8.491 8.190 -0.218 0.000 0.436 20 T N 2.850 117.308 114.554 -0.160 0.000 2.916 20 T HA 0.737 nan 4.350 nan 0.000 0.298 20 T C -1.379 173.233 174.700 -0.147 0.000 1.031 20 T CA -0.423 61.577 62.100 -0.166 0.000 0.993 20 T CB 1.784 70.585 68.868 -0.112 0.000 1.045 20 T HN -0.117 8.047 8.240 -0.127 0.000 0.454 21 I N 5.732 126.187 120.570 -0.192 0.000 2.509 21 I HA 0.720 nan 4.170 nan 0.000 0.293 21 I C -1.424 174.719 176.117 0.044 0.000 1.020 21 I CA -1.340 59.901 61.300 -0.098 0.000 1.088 21 I CB 3.799 41.685 38.000 -0.190 0.000 1.267 21 I HN 0.827 8.875 8.210 -0.269 0.000 0.430 22 T N 2.389 117.055 114.554 0.187 0.000 2.887 22 T HA 0.682 nan 4.350 nan 0.000 0.288 22 T C -1.594 173.321 174.700 0.359 0.000 1.021 22 T CA -2.360 59.910 62.100 0.283 0.000 1.000 22 T CB 2.393 71.349 68.868 0.147 0.000 1.034 22 T HN 0.595 8.925 8.240 0.151 0.000 0.467 23 c N 3.117 121.940 118.600 0.370 0.000 2.396 23 c HA 0.693 nan 4.570 nan 0.000 0.321 23 c C -1.903 172.308 174.090 0.203 0.000 1.233 23 c CA -0.593 55.865 56.329 0.215 0.000 1.440 23 c CB 2.840 45.368 42.510 0.029 0.000 2.110 23 c HN 0.751 9.254 8.230 0.456 0.000 0.473 24 R N 4.386 124.969 120.500 0.138 0.000 2.387 24 R HA 0.713 nan 4.340 nan 0.000 0.314 24 R C -2.052 174.301 176.300 0.089 0.000 0.958 24 R CA -1.862 54.309 56.100 0.118 0.000 0.846 24 R CB 3.201 33.545 30.300 0.074 0.000 1.147 24 R HN 0.780 9.013 8.270 0.114 0.106 0.447 25 A N 6.375 129.251 122.820 0.094 0.000 2.327 25 A HA 0.343 nan 4.320 nan 0.000 0.283 25 A C -0.865 176.720 177.584 0.001 0.000 1.127 25 A CA -1.153 50.900 52.037 0.027 0.000 0.810 25 A CB 0.863 19.869 19.000 0.010 0.000 1.066 25 A HN 0.646 8.771 8.150 0.143 0.110 0.492 26 S N 1.272 116.962 115.700 -0.017 0.000 2.555 26 S HA -0.154 nan 4.470 nan 0.000 0.230 26 S C 0.281 174.865 174.600 -0.027 0.000 0.978 26 S CA 1.336 59.528 58.200 -0.013 0.000 0.934 26 S CB 0.495 63.693 63.200 -0.005 0.000 0.766 26 S HN 0.129 8.426 8.310 -0.022 0.000 0.533 27 G N -0.246 108.524 108.800 -0.051 0.000 2.692 27 G HA2 -0.044 nan 3.960 nan 0.000 0.291 27 G HA3 -0.044 nan 3.960 nan 0.000 0.291 27 G C -2.669 172.167 174.900 -0.107 0.000 1.423 27 G CA -0.958 44.106 45.100 -0.059 0.000 0.843 27 G HN -0.834 7.369 8.290 -0.069 0.046 0.486 28 N N -0.444 118.159 118.700 -0.162 0.000 2.440 28 N HA -0.115 nan 4.740 nan 0.000 0.265 28 N C 0.406 175.665 175.510 -0.419 0.000 1.239 28 N CA 0.462 53.322 53.050 -0.317 0.000 0.909 28 N CB 0.248 38.440 38.487 -0.491 0.000 1.066 28 N HN -0.000 8.303 8.380 -0.128 0.000 0.474 29 I N -1.849 118.550 120.570 -0.285 0.000 3.928 29 I HA 0.189 nan 4.170 nan 0.000 0.335 29 I C -0.017 176.043 176.117 -0.095 0.000 1.325 29 I CA -0.440 60.746 61.300 -0.191 0.000 1.107 29 I CB 0.205 38.187 38.000 -0.029 0.000 1.014 29 I HN -0.392 7.737 8.210 -0.135 0.000 0.400 30 H N 0.303 119.209 119.070 -0.273 0.000 2.791 30 H HA -0.454 nan 4.556 nan 0.000 0.302 30 H C -0.694 174.622 175.328 -0.020 0.000 1.198 30 H CA 1.938 57.875 56.048 -0.185 0.000 1.145 30 H CB -3.467 26.014 29.762 -0.468 0.000 1.385 30 H HN 0.379 8.607 8.280 -0.458 -0.224 0.409 31 N N -6.743 111.965 118.700 0.013 0.000 2.936 31 N HA -0.414 nan 4.740 nan 0.000 0.236 31 N C -0.847 174.405 175.510 -0.429 0.000 0.930 31 N CA 2.200 55.082 53.050 -0.281 0.000 0.966 31 N CB -0.468 37.550 38.487 -0.782 0.000 1.090 31 N HN -0.008 8.455 8.380 0.138 0.000 0.592 32 Y N -0.803 119.545 120.300 0.080 0.000 2.636 32 Y HA -0.046 nan 4.550 nan 0.000 0.334 32 Y C -1.613 174.383 175.900 0.160 0.000 1.286 32 Y CA 0.075 58.353 58.100 0.297 0.000 1.688 32 Y CB -1.319 37.448 38.460 0.511 0.000 1.662 32 Y HN -0.541 7.877 8.280 0.313 0.050 0.465 33 L N 1.801 123.055 121.223 0.050 0.000 2.431 33 L HA 0.793 nan 4.340 nan 0.000 0.266 33 L C -2.667 174.188 176.870 -0.026 0.000 0.978 33 L CA -0.974 53.809 54.840 -0.095 0.000 0.822 33 L CB 4.543 46.256 42.059 -0.576 0.000 1.310 33 L HN -0.417 7.798 8.230 0.003 0.017 0.409 34 A N 3.234 126.036 122.820 -0.030 0.000 2.413 34 A HA 0.819 nan 4.320 nan 0.000 0.307 34 A C -2.484 174.938 177.584 -0.269 0.000 1.087 34 A CA -1.375 50.635 52.037 -0.046 0.000 0.750 34 A CB 3.635 22.685 19.000 0.083 0.000 1.296 34 A HN 0.777 8.887 8.150 -0.067 0.000 0.423 35 W N -1.446 119.750 121.300 -0.173 0.000 2.736 35 W HA 0.664 nan 4.660 nan 0.000 0.335 35 W C -1.553 174.796 176.519 -0.283 0.000 1.059 35 W CA -1.482 55.822 57.345 -0.069 0.000 1.226 35 W CB 3.508 33.001 29.460 0.055 0.000 1.416 35 W HN 0.575 8.782 8.180 0.045 0.000 0.505 36 Y N -0.446 120.155 120.300 0.503 0.000 2.499 36 Y HA 0.525 nan 4.550 nan 0.000 0.347 36 Y C -1.784 174.274 175.900 0.264 0.000 0.987 36 Y CA -1.711 56.588 58.100 0.332 0.000 1.044 36 Y CB 3.867 42.509 38.460 0.303 0.000 1.245 36 Y HN 0.813 9.498 8.280 0.674 0.000 0.461 37 Q N 0.643 120.562 119.800 0.199 0.000 2.282 37 Q HA 0.601 nan 4.340 nan 0.000 0.260 37 Q C -2.139 173.848 176.000 -0.022 0.000 0.964 37 Q CA -1.772 53.939 55.803 -0.153 0.000 0.880 37 Q CB 3.493 32.084 28.738 -0.244 0.000 1.286 37 Q HN 0.517 8.920 8.270 0.221 0.000 0.445 38 Q N 6.603 126.365 119.800 -0.065 0.000 2.320 38 Q HA 0.334 nan 4.340 nan 0.000 0.268 38 Q C -1.817 174.173 176.000 -0.017 0.000 1.023 38 Q CA -1.150 54.666 55.803 0.021 0.000 0.744 38 Q CB 2.902 31.714 28.738 0.125 0.000 1.246 38 Q HN 0.901 8.939 8.270 -0.227 0.096 0.462 39 K N 5.556 125.953 120.400 -0.004 0.000 2.202 39 K HA 0.039 nan 4.320 nan 0.000 0.264 39 K C -0.275 176.341 176.600 0.028 0.000 1.010 39 K CA -1.078 55.220 56.287 0.017 0.000 0.940 39 K CB 0.719 33.236 32.500 0.028 0.000 0.983 39 K HN 0.545 8.796 8.250 0.002 0.000 0.475 40 Q N 1.144 120.966 119.800 0.038 0.000 2.339 40 Q HA -0.245 nan 4.340 nan 0.000 0.308 40 Q C 0.918 176.932 176.000 0.023 0.000 1.097 40 Q CA 2.073 57.896 55.803 0.033 0.000 1.007 40 Q CB -0.443 28.315 28.738 0.035 0.000 1.051 40 Q HN 0.414 8.712 8.270 0.048 0.000 0.381 41 G N 2.397 111.206 108.800 0.016 0.000 2.179 41 G HA2 -0.358 nan 3.960 nan 0.000 0.257 41 G HA3 -0.358 nan 3.960 nan 0.000 0.257 41 G C -0.987 173.915 174.900 0.003 0.000 1.010 41 G CA 0.208 45.312 45.100 0.007 0.000 0.736 41 G HN 0.386 8.687 8.290 0.019 0.000 0.513 42 K N -0.841 119.561 120.400 0.004 0.000 2.352 42 K HA 0.405 nan 4.320 nan 0.000 0.240 42 K C -0.734 175.860 176.600 -0.010 0.000 1.017 42 K CA -2.525 53.763 56.287 0.001 0.000 0.851 42 K CB 2.555 35.062 32.500 0.011 0.000 1.261 42 K HN -0.092 8.163 8.250 0.008 0.000 0.451 43 S N 1.613 117.306 115.700 -0.012 0.000 2.585 43 S HA 0.194 nan 4.470 nan 0.000 0.273 43 S C -1.550 173.042 174.600 -0.013 0.000 1.339 43 S CA -0.506 57.678 58.200 -0.028 0.000 1.028 43 S CB -0.617 62.571 63.200 -0.020 0.000 0.906 43 S HN -0.053 8.253 8.310 -0.006 0.000 0.528 44 P HA -0.075 nan 4.420 nan 0.000 0.267 44 P C -1.802 175.557 177.300 0.098 0.000 1.200 44 P CA 0.166 63.275 63.100 0.016 0.000 0.772 44 P CB 0.526 32.148 31.700 -0.131 0.000 0.855 45 Q N 2.487 122.404 119.800 0.195 0.000 2.323 45 Q HA 0.235 nan 4.340 nan 0.000 0.271 45 Q C -1.572 174.611 176.000 0.306 0.000 1.048 45 Q CA -1.521 54.400 55.803 0.196 0.000 0.792 45 Q CB 3.581 32.374 28.738 0.091 0.000 1.280 45 Q HN 0.507 8.902 8.270 0.209 0.000 0.441 46 L N 6.424 127.832 121.223 0.309 0.000 2.513 46 L HA -0.057 nan 4.340 nan 0.000 0.272 46 L C -0.993 175.897 176.870 0.034 0.000 1.187 46 L CA 1.256 56.183 54.840 0.146 0.000 0.895 46 L CB 0.247 42.394 42.059 0.146 0.000 1.147 46 L HN 0.474 8.874 8.230 0.283 0.000 0.483 47 L N 5.632 126.834 121.223 -0.035 0.000 2.347 47 L HA 0.262 nan 4.340 nan 0.000 0.196 47 L C -0.946 175.916 176.870 -0.014 0.000 1.072 47 L CA 1.452 56.244 54.840 -0.080 0.000 0.817 47 L CB 1.369 43.335 42.059 -0.155 0.000 1.029 47 L HN 0.742 8.919 8.230 -0.089 0.000 0.478 48 V N -5.746 114.201 119.914 0.056 0.000 2.760 48 V HA 0.591 nan 4.120 nan 0.000 0.309 48 V C -1.974 174.205 176.094 0.142 0.000 1.077 48 V CA -1.378 60.974 62.300 0.086 0.000 0.910 48 V CB 2.678 34.612 31.823 0.184 0.000 1.008 48 V HN -0.717 7.495 8.190 0.037 0.000 0.424 49 Y N 3.078 123.406 120.300 0.046 0.000 2.605 49 Y HA 0.551 nan 4.550 nan 0.000 0.343 49 Y C -1.715 174.250 175.900 0.107 0.000 1.036 49 Y CA -3.047 55.072 58.100 0.031 0.000 1.065 49 Y CB 3.145 41.590 38.460 -0.024 0.000 1.288 49 Y HN 0.584 8.684 8.280 -0.300 0.000 0.481 50 Y N -0.249 120.106 120.300 0.093 0.000 3.001 50 Y HA -0.528 nan 4.550 nan 0.000 0.207 50 Y C 0.093 175.961 175.900 -0.053 0.000 1.231 50 Y CA 1.295 59.370 58.100 -0.042 0.000 1.024 50 Y CB -1.873 36.558 38.460 -0.048 0.000 1.267 50 Y HN 0.495 8.989 8.280 0.357 0.000 0.501 51 T N -0.196 114.300 114.554 -0.097 0.000 11.562 51 T HA -0.549 nan 4.350 nan 0.000 0.412 51 T C -0.123 174.615 174.700 0.063 0.000 1.498 51 T CA 3.415 65.521 62.100 0.011 0.000 2.462 51 T CB -1.105 67.750 68.868 -0.021 0.000 2.836 51 T HN 0.435 8.649 8.240 -0.025 0.011 0.936 52 T N -5.990 108.546 114.554 -0.030 0.000 3.009 52 T HA 0.130 nan 4.350 nan 0.000 0.267 52 T C 0.340 174.976 174.700 -0.106 0.000 0.942 52 T CA 0.635 62.713 62.100 -0.036 0.000 0.883 52 T CB 2.302 71.150 68.868 -0.034 0.000 1.192 52 T HN -0.226 7.875 8.240 -0.076 0.094 0.524 53 T N 6.567 120.970 114.554 -0.252 0.000 2.749 53 T HA 0.295 nan 4.350 nan 0.000 0.295 53 T C -0.981 173.469 174.700 -0.416 0.000 0.936 53 T CA 0.616 62.466 62.100 -0.417 0.000 1.060 53 T CB 0.214 68.610 68.868 -0.787 0.000 0.904 53 T HN -0.018 8.053 8.240 -0.281 0.000 0.500 54 L N 5.717 126.829 121.223 -0.184 0.000 2.416 54 L HA 0.092 nan 4.340 nan 0.000 0.272 54 L C -0.644 176.228 176.870 0.004 0.000 1.161 54 L CA -0.213 54.586 54.840 -0.069 0.000 0.845 54 L CB 0.518 42.571 42.059 -0.010 0.000 1.119 54 L HN 0.434 8.582 8.230 -0.135 0.000 0.464 55 A N 4.864 127.735 122.820 0.084 0.000 2.346 55 A HA -0.044 nan 4.320 nan 0.000 0.252 55 A C -0.759 176.886 177.584 0.102 0.000 1.089 55 A CA -0.840 51.307 52.037 0.182 0.000 0.797 55 A CB 0.778 19.866 19.000 0.147 0.000 1.047 55 A HN 0.580 8.753 8.150 0.040 0.000 0.494 56 D N 0.821 121.282 120.400 0.102 0.000 2.487 56 D HA -0.191 nan 4.640 nan 0.000 0.243 56 D C 0.936 177.264 176.300 0.048 0.000 1.154 56 D CA 2.827 56.867 54.000 0.066 0.000 0.876 56 D CB -0.346 40.488 40.800 0.056 0.000 1.161 56 D HN 0.144 8.588 8.370 0.123 0.000 0.478 57 G N 0.048 108.873 108.800 0.043 0.000 2.195 57 G HA2 -0.460 nan 3.960 nan 0.000 0.246 57 G HA3 -0.460 nan 3.960 nan 0.000 0.246 57 G C -0.394 174.528 174.900 0.037 0.000 0.984 57 G CA -0.033 45.090 45.100 0.038 0.000 0.633 57 G HN 0.205 8.521 8.290 0.045 0.000 0.525 58 V N 3.424 123.354 119.914 0.027 0.000 2.555 58 V HA 0.093 nan 4.120 nan 0.000 0.286 58 V C -1.049 175.098 176.094 0.089 0.000 1.044 58 V CA -1.742 60.564 62.300 0.011 0.000 1.026 58 V CB -0.116 31.667 31.823 -0.067 0.000 0.981 58 V HN -0.318 7.843 8.190 0.031 0.047 0.480 59 P HA 0.196 nan 4.420 nan 0.000 0.269 59 P C 0.469 177.892 177.300 0.206 0.000 1.215 59 P CA -0.855 62.352 63.100 0.178 0.000 0.780 59 P CB 1.134 32.948 31.700 0.190 0.000 0.898 60 S N 1.283 117.046 115.700 0.104 0.000 2.547 60 S HA -0.166 nan 4.470 nan 0.000 0.235 60 S C 0.536 175.154 174.600 0.030 0.000 0.980 60 S CA 1.496 59.736 58.200 0.067 0.000 0.941 60 S CB -0.166 63.051 63.200 0.028 0.000 0.763 60 S HN 0.138 8.492 8.310 0.074 0.000 0.532 61 R N -0.547 119.948 120.500 -0.009 0.000 2.285 61 R HA -0.052 nan 4.340 nan 0.000 0.213 61 R C -0.662 175.473 176.300 -0.274 0.000 1.068 61 R CA 0.775 56.778 56.100 -0.162 0.000 1.004 61 R CB -0.260 29.894 30.300 -0.244 0.000 0.873 61 R HN -0.248 7.986 8.270 0.030 0.053 0.467 62 F N 1.032 120.935 119.950 -0.078 0.000 2.420 62 F HA 0.219 nan 4.527 nan 0.000 0.352 62 F C -0.821 174.911 175.800 -0.112 0.000 1.108 62 F CA 0.399 58.333 58.000 -0.111 0.000 1.162 62 F CB 0.526 39.478 39.000 -0.080 0.000 1.118 62 F HN -0.599 7.816 8.300 0.255 0.038 0.510 63 S N 4.255 119.953 115.700 -0.003 0.000 2.541 63 S HA 0.292 nan 4.470 nan 0.000 0.280 63 S C -1.578 172.980 174.600 -0.070 0.000 1.112 63 S CA -0.981 57.203 58.200 -0.027 0.000 0.925 63 S CB 3.358 66.528 63.200 -0.049 0.000 1.067 63 S HN 0.781 9.040 8.310 -0.083 0.000 0.479 64 G N 0.604 109.384 108.800 -0.033 0.000 2.432 64 G HA2 0.581 nan 3.960 nan 0.000 0.331 64 G HA3 0.581 nan 3.960 nan 0.000 0.331 64 G C -1.809 173.112 174.900 0.035 0.000 1.170 64 G CA -1.401 43.699 45.100 0.000 0.000 0.943 64 G HN 0.098 8.380 8.290 -0.013 0.000 0.483 65 S N 0.135 115.881 115.700 0.077 0.000 2.656 65 S HA 0.345 nan 4.470 nan 0.000 0.273 65 S C -1.578 173.069 174.600 0.078 0.000 1.168 65 S CA -0.916 57.310 58.200 0.044 0.000 0.817 65 S CB 2.773 65.965 63.200 -0.013 0.000 1.146 65 S HN 0.697 9.079 8.310 0.120 0.000 0.475 66 G N -1.422 107.341 108.800 -0.061 0.000 2.340 66 G HA2 -0.059 nan 3.960 nan 0.000 0.527 66 G HA3 -0.059 nan 3.960 nan 0.000 0.527 66 G C -2.388 172.254 174.900 -0.429 0.000 1.381 66 G CA -0.051 44.847 45.100 -0.336 0.000 1.001 66 G HN 0.016 8.264 8.290 -0.071 0.000 0.626 67 S N -0.320 114.943 115.700 -0.728 0.000 2.567 67 S HA 0.587 nan 4.470 nan 0.000 0.270 67 S C -0.276 174.036 174.600 -0.481 0.000 1.152 67 S CA -0.953 56.990 58.200 -0.429 0.000 0.835 67 S CB 3.010 66.068 63.200 -0.236 0.000 1.115 67 S HN 0.115 7.850 8.310 -0.959 0.000 0.459 68 G N 1.934 110.594 108.800 -0.234 0.000 3.099 68 G HA2 -0.505 nan 3.960 nan 0.000 0.331 68 G HA3 -0.505 nan 3.960 nan 0.000 0.331 68 G C 0.380 175.221 174.900 -0.098 0.000 1.216 68 G CA 2.295 47.270 45.100 -0.208 0.000 0.977 68 G HN 0.372 8.569 8.290 -0.154 0.000 0.600 69 T N -0.458 114.007 114.554 -0.148 0.000 2.975 69 T HA 0.112 nan 4.350 nan 0.000 0.261 69 T C -0.685 173.998 174.700 -0.028 0.000 0.984 69 T CA -0.044 62.055 62.100 -0.002 0.000 0.911 69 T CB 1.609 70.458 68.868 -0.032 0.000 1.127 69 T HN -0.155 7.957 8.240 -0.214 0.000 0.514 70 Q N 1.781 121.425 119.800 -0.259 0.000 2.312 70 Q HA 0.640 nan 4.340 nan 0.000 0.263 70 Q C -2.259 173.508 176.000 -0.389 0.000 0.995 70 Q CA -1.058 54.657 55.803 -0.146 0.000 0.853 70 Q CB 3.236 31.915 28.738 -0.099 0.000 1.300 70 Q HN -0.647 7.407 8.270 -0.360 0.000 0.448 71 Y N 3.487 123.834 120.300 0.079 0.000 2.524 71 Y HA 0.498 nan 4.550 nan 0.000 0.347 71 Y C -1.288 174.774 175.900 0.270 0.000 1.005 71 Y CA -1.850 56.342 58.100 0.152 0.000 1.025 71 Y CB 4.333 42.887 38.460 0.156 0.000 1.275 71 Y HN 0.756 9.198 8.280 0.270 0.000 0.460 72 S N 0.045 115.963 115.700 0.362 0.000 2.548 72 S HA 0.745 nan 4.470 nan 0.000 0.286 72 S C -2.450 172.119 174.600 -0.052 0.000 1.098 72 S CA -0.676 57.633 58.200 0.181 0.000 0.930 72 S CB 2.901 66.117 63.200 0.026 0.000 1.070 72 S HN 0.664 9.047 8.310 0.300 0.107 0.480 73 L N 2.954 123.879 121.223 -0.496 0.000 2.313 73 L HA 0.744 nan 4.340 nan 0.000 0.283 73 L C -2.456 174.148 176.870 -0.443 0.000 1.013 73 L CA -1.004 53.382 54.840 -0.758 0.000 0.816 73 L CB 2.893 44.031 42.059 -1.535 0.000 1.236 73 L HN 0.601 8.551 8.230 -0.467 0.000 0.419 74 K N 6.941 127.159 120.400 -0.303 0.000 2.270 74 K HA 0.794 nan 4.320 nan 0.000 0.255 74 K C -1.716 174.705 176.600 -0.299 0.000 0.936 74 K CA -1.512 54.620 56.287 -0.258 0.000 0.809 74 K CB 3.353 35.745 32.500 -0.180 0.000 1.131 74 K HN 0.914 9.007 8.250 -0.261 0.000 0.427 75 I N 5.170 125.523 120.570 -0.361 0.000 2.411 75 I HA 0.263 nan 4.170 nan 0.000 0.284 75 I C -1.748 174.142 176.117 -0.377 0.000 1.012 75 I CA -1.284 59.708 61.300 -0.513 0.000 1.119 75 I CB 1.516 39.137 38.000 -0.632 0.000 1.261 75 I HN 0.498 8.517 8.210 -0.319 0.000 0.448 76 N N 9.271 127.769 118.700 -0.337 0.000 2.455 76 N HA 0.162 nan 4.740 nan 0.000 0.280 76 N C -0.643 174.732 175.510 -0.225 0.000 1.055 76 N CA 0.562 53.473 53.050 -0.231 0.000 0.961 76 N CB 0.761 39.145 38.487 -0.173 0.000 1.121 76 N HN 0.328 8.479 8.380 -0.381 0.000 0.476 77 S N 0.352 115.950 115.700 -0.171 0.000 3.572 77 S HA -0.363 nan 4.470 nan 0.000 0.394 77 S C 0.058 174.557 174.600 -0.167 0.000 0.923 77 S CA 1.165 59.283 58.200 -0.136 0.000 1.291 77 S CB -1.406 61.733 63.200 -0.102 0.000 0.914 77 S HN 0.008 8.226 8.310 -0.154 0.000 0.545 78 L N -4.487 116.611 121.223 -0.207 0.000 2.483 78 L HA 0.005 nan 4.340 nan 0.000 0.276 78 L C -0.378 176.393 176.870 -0.165 0.000 1.213 78 L CA 0.629 55.312 54.840 -0.262 0.000 0.843 78 L CB 0.429 42.276 42.059 -0.353 0.000 1.107 78 L HN -0.205 7.905 8.230 -0.200 0.000 0.487 79 Q N 0.724 120.432 119.800 -0.152 0.000 2.359 79 Q HA 0.463 nan 4.340 nan 0.000 0.275 79 Q C -1.013 175.018 176.000 0.052 0.000 1.082 79 Q CA -3.135 52.654 55.803 -0.025 0.000 0.849 79 Q CB -0.387 28.347 28.738 -0.006 0.000 1.377 79 Q HN -0.085 8.333 8.270 -0.221 -0.280 0.452 80 P HA -0.276 nan 4.420 nan 0.000 0.217 80 P C 0.868 178.367 177.300 0.332 0.000 1.151 80 P CA 2.993 66.296 63.100 0.338 0.000 0.849 80 P CB 0.001 31.818 31.700 0.194 0.000 0.787 81 E N -5.445 114.866 120.200 0.185 0.000 2.511 81 E HA -0.157 nan 4.350 nan 0.000 0.196 81 E C 0.649 177.346 176.600 0.162 0.000 1.066 81 E CA 1.718 58.220 56.400 0.170 0.000 0.871 81 E CB -1.572 28.204 29.700 0.127 0.000 0.863 81 E HN 0.505 8.949 8.360 0.140 0.000 0.520 82 D N 0.091 120.538 120.400 0.078 0.000 2.348 82 D HA 0.050 nan 4.640 nan 0.000 0.211 82 D C -0.297 176.030 176.300 0.044 0.000 0.998 82 D CA 0.978 55.025 54.000 0.079 0.000 0.873 82 D CB 0.121 40.863 40.800 -0.096 0.000 0.925 82 D HN -0.026 8.178 8.370 0.007 0.171 0.524 83 F N 0.014 120.063 119.950 0.164 0.000 2.484 83 F HA -0.099 nan 4.527 nan 0.000 0.360 83 F C 0.215 176.083 175.800 0.112 0.000 1.101 83 F CA 1.868 59.957 58.000 0.149 0.000 1.251 83 F CB 0.298 39.352 39.000 0.089 0.000 1.132 83 F HN -1.000 7.419 8.300 0.275 0.046 0.570 84 G N 2.704 111.660 108.800 0.260 0.000 2.345 84 G HA2 0.003 nan 3.960 nan 0.000 0.285 84 G HA3 0.003 nan 3.960 nan 0.000 0.285 84 G C -2.516 172.402 174.900 0.030 0.000 1.297 84 G CA 0.052 45.204 45.100 0.086 0.000 0.875 84 G HN -0.327 8.163 8.290 0.335 0.000 0.506 85 S N 0.890 116.538 115.700 -0.086 0.000 2.608 85 S HA 0.964 nan 4.470 nan 0.000 0.291 85 S C -1.347 173.059 174.600 -0.323 0.000 1.146 85 S CA -0.762 57.380 58.200 -0.095 0.000 1.043 85 S CB 2.288 65.464 63.200 -0.040 0.000 1.037 85 S HN 0.251 8.514 8.310 -0.078 0.000 0.520 86 Y N 0.275 120.496 120.300 -0.131 0.000 2.477 86 Y HA 0.547 nan 4.550 nan 0.000 0.347 86 Y C -1.497 174.310 175.900 -0.155 0.000 0.981 86 Y CA -1.199 56.927 58.100 0.042 0.000 1.033 86 Y CB 3.905 42.442 38.460 0.127 0.000 1.245 86 Y HN 0.289 8.536 8.280 -0.054 0.000 0.455 87 Y N -0.707 119.920 120.300 0.546 0.000 2.492 87 Y HA 0.562 nan 4.550 nan 0.000 0.346 87 Y C -1.543 174.614 175.900 0.429 0.000 0.997 87 Y CA -1.437 56.935 58.100 0.454 0.000 1.025 87 Y CB 4.380 43.061 38.460 0.368 0.000 1.263 87 Y HN 0.379 9.084 8.280 0.708 0.000 0.454 88 c N -0.190 118.545 118.600 0.226 0.000 2.454 88 c HA 0.885 nan 4.570 nan 0.000 0.336 88 c C -1.853 172.227 174.090 -0.015 0.000 1.189 88 c CA -4.088 52.042 56.329 -0.332 0.000 1.877 88 c CB 3.332 45.211 42.510 -1.050 0.000 2.348 88 c HN 0.591 9.120 8.230 0.335 -0.099 0.508 89 Q N 0.813 120.524 119.800 -0.147 0.000 2.315 89 Q HA 0.738 nan 4.340 nan 0.000 0.273 89 Q C -2.044 173.794 176.000 -0.270 0.000 1.053 89 Q CA -0.988 54.612 55.803 -0.338 0.000 0.817 89 Q CB 4.150 32.604 28.738 -0.472 0.000 1.326 89 Q HN 0.697 8.818 8.270 -0.248 0.000 0.423 90 H N 2.184 121.040 119.070 -0.357 0.000 2.525 90 H HA 0.646 nan 4.556 nan 0.000 0.340 90 H C -1.332 173.853 175.328 -0.239 0.000 1.168 90 H CA -2.261 53.694 56.048 -0.154 0.000 1.247 90 H CB 2.708 32.417 29.762 -0.089 0.000 1.568 90 H HN 0.239 8.193 8.280 -0.544 0.000 0.536 91 F N -1.483 118.556 119.950 0.150 0.000 2.841 91 F HA 0.191 nan 4.527 nan 0.000 0.358 91 F C -1.500 174.400 175.800 0.167 0.000 1.261 91 F CA -1.098 56.952 58.000 0.082 0.000 1.233 91 F CB 0.726 39.813 39.000 0.146 0.000 1.008 91 F HN 0.364 8.927 8.300 0.614 0.105 0.507 92 W N 2.206 123.703 121.300 0.329 0.000 2.291 92 W HA 0.071 nan 4.660 nan 0.000 0.312 92 W C -0.982 175.600 176.519 0.105 0.000 1.061 92 W CA -0.072 57.360 57.345 0.145 0.000 1.296 92 W CB 0.851 30.437 29.460 0.210 0.000 1.223 92 W HN -0.690 8.040 8.180 0.917 0.000 0.421 93 S N 4.468 119.848 115.700 -0.533 0.000 2.991 93 S HA -0.458 nan 4.470 nan 0.000 0.630 93 S C -1.521 172.986 174.600 -0.155 0.000 3.057 93 S CA 1.297 59.258 58.200 -0.398 0.000 3.520 93 S CB -0.208 62.708 63.200 -0.472 0.000 0.309 93 S HN 0.234 8.051 8.310 -0.822 0.000 1.629 94 T N -2.649 111.840 114.554 -0.108 0.000 2.896 94 T HA 0.458 nan 4.350 nan 0.000 0.297 94 T C -2.325 172.360 174.700 -0.024 0.000 1.108 94 T CA -2.523 59.533 62.100 -0.075 0.000 1.004 94 T CB 1.384 70.200 68.868 -0.087 0.000 1.159 94 T HN -0.087 8.085 8.240 -0.114 0.000 0.499 95 P HA 0.303 nan 4.420 nan 0.000 0.275 95 P C -1.276 175.955 177.300 -0.115 0.000 1.228 95 P CA -0.679 62.388 63.100 -0.056 0.000 0.786 95 P CB 1.059 32.740 31.700 -0.030 0.000 0.927 96 R N -0.164 120.160 120.500 -0.294 0.000 2.531 96 R HA 0.110 nan 4.340 nan 0.000 0.273 96 R C -0.309 175.686 176.300 -0.509 0.000 1.070 96 R CA 0.050 55.754 56.100 -0.661 0.000 1.112 96 R CB 0.874 30.703 30.300 -0.786 0.000 1.049 96 R HN 0.350 8.472 8.270 -0.246 0.000 0.508 97 T N -1.642 112.552 114.554 -0.599 0.000 2.865 97 T HA 0.350 nan 4.350 nan 0.000 0.294 97 T C -2.004 172.468 174.700 -0.380 0.000 1.119 97 T CA -1.806 60.152 62.100 -0.237 0.000 1.007 97 T CB 2.320 71.218 68.868 0.050 0.000 1.225 97 T HN -0.030 7.591 8.240 -1.031 0.000 0.515 98 F N -1.121 118.799 119.950 -0.051 0.000 2.507 98 F HA 0.615 nan 4.527 nan 0.000 0.327 98 F C 0.395 176.233 175.800 0.064 0.000 1.068 98 F CA -1.463 56.536 58.000 -0.002 0.000 0.965 98 F CB 3.029 42.020 39.000 -0.016 0.000 1.192 98 F HN 0.179 8.613 8.300 0.224 0.000 0.476 99 G N -0.389 108.590 108.800 0.298 0.000 2.634 99 G HA2 -0.048 nan 3.960 nan 0.000 0.255 99 G HA3 -0.048 nan 3.960 nan 0.000 0.255 99 G C -0.314 174.771 174.900 0.308 0.000 1.205 99 G CA -0.740 44.498 45.100 0.230 0.000 0.884 99 G HN 0.506 8.911 8.290 0.350 0.096 0.549 100 G N -1.463 107.469 108.800 0.220 0.000 2.744 100 G HA2 -0.126 nan 3.960 nan 0.000 0.211 100 G HA3 -0.126 nan 3.960 nan 0.000 0.211 100 G C -0.478 174.548 174.900 0.210 0.000 1.143 100 G CA -0.242 44.984 45.100 0.211 0.000 0.788 100 G HN 0.320 8.714 8.290 0.173 0.000 0.534 101 G N -1.210 107.648 108.800 0.097 0.000 2.712 101 G HA2 -0.277 nan 3.960 nan 0.000 0.686 101 G HA3 -0.277 nan 3.960 nan 0.000 0.686 101 G C -1.514 173.324 174.900 -0.104 0.000 1.181 101 G CA -0.758 44.162 45.100 -0.301 0.000 0.762 101 G HN -0.795 7.805 8.290 0.149 -0.220 0.641 102 T N 3.593 118.083 114.554 -0.107 0.000 2.879 102 T HA 0.217 nan 4.350 nan 0.000 0.290 102 T C -0.832 173.904 174.700 0.061 0.000 0.993 102 T CA -0.369 61.751 62.100 0.032 0.000 0.975 102 T CB 2.511 71.437 68.868 0.097 0.000 0.981 102 T HN 0.083 8.181 8.240 -0.237 0.000 0.439 103 K N 6.510 126.951 120.400 0.069 0.000 2.262 103 K HA 0.532 nan 4.320 nan 0.000 0.282 103 K C -1.616 175.074 176.600 0.150 0.000 1.066 103 K CA -0.586 55.764 56.287 0.105 0.000 0.901 103 K CB 0.828 33.377 32.500 0.082 0.000 1.089 103 K HN 0.631 8.915 8.250 0.056 0.000 0.476 104 L N 6.751 128.111 121.223 0.227 0.000 2.257 104 L HA 0.420 nan 4.340 nan 0.000 0.290 104 L C -2.077 175.011 176.870 0.364 0.000 1.044 104 L CA -1.079 53.909 54.840 0.248 0.000 0.810 104 L CB 1.055 43.262 42.059 0.247 0.000 1.193 104 L HN 0.598 8.987 8.230 0.265 0.000 0.425 105 E N 5.026 125.422 120.200 0.327 0.000 2.336 105 E HA 0.434 nan 4.350 nan 0.000 0.267 105 E C -1.623 175.081 176.600 0.174 0.000 0.906 105 E CA -2.987 53.565 56.400 0.254 0.000 0.781 105 E CB 3.736 33.499 29.700 0.104 0.000 1.261 105 E HN 0.764 9.276 8.360 0.254 0.000 0.436 106 I N 0.713 121.130 120.570 -0.254 0.000 2.710 106 I HA -0.199 nan 4.170 nan 0.000 0.286 106 I C -0.206 175.842 176.117 -0.114 0.000 1.181 106 I CA 1.067 62.110 61.300 -0.428 0.000 1.430 106 I CB 0.208 37.812 38.000 -0.660 0.000 1.367 106 I HN 0.334 8.356 8.210 -0.314 0.000 0.577 107 K N 0.000 120.380 120.400 -0.033 0.000 2.780 107 K HA 0.000 nan 4.320 nan 0.000 0.191 107 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 107 K CB 0.000 32.522 32.500 0.037 0.000 1.064 107 K HN 0.000 8.185 8.250 -0.001 0.065 0.543