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 2oth_1_A 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 0.000 174.657 174.600 0.094 0.000 1.055 1 S CA 0.000 58.209 58.200 0.015 0.000 1.107 1 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 2 L N 1.435 122.751 121.223 0.154 0.000 2.021 2 L HA -0.074 4.268 4.340 0.003 0.000 0.215 2 L C 2.341 179.324 176.870 0.187 0.000 1.074 2 L CA 1.723 56.709 54.840 0.243 0.000 0.760 2 L CB -1.311 40.872 42.059 0.208 0.000 0.889 2 L HN 0.803 nan 8.230 nan 0.000 0.433 3 L N -0.751 120.531 121.223 0.097 0.000 1.991 3 L HA -0.272 4.070 4.340 0.003 0.000 0.221 3 L C 2.593 179.518 176.870 0.092 0.000 1.079 3 L CA 1.707 56.588 54.840 0.069 0.000 0.778 3 L CB -1.486 40.588 42.059 0.025 0.000 0.893 3 L HN 0.277 nan 8.230 nan 0.000 0.437 4 E N -1.048 119.177 120.200 0.041 0.000 2.033 4 E HA -0.268 4.084 4.350 0.003 0.000 0.199 4 E C 2.019 178.781 176.600 0.270 0.000 1.011 4 E CA 1.484 57.936 56.400 0.088 0.000 0.815 4 E CB -0.586 28.911 29.700 -0.339 0.000 0.755 4 E HN 0.297 nan 8.360 nan 0.000 0.451 5 F N 1.009 121.025 119.950 0.110 0.000 2.063 5 F HA -0.194 4.334 4.527 0.002 0.000 0.298 5 F C 2.213 178.069 175.800 0.092 0.000 1.109 5 F CA 1.984 60.067 58.000 0.139 0.000 1.212 5 F CB -1.098 38.017 39.000 0.192 0.000 0.973 5 F HN 0.080 nan 8.300 nan 0.000 0.480 6 G N -0.259 108.584 108.800 0.072 0.000 2.446 6 G HA2 -0.386 3.576 3.960 0.003 0.000 0.217 6 G HA3 -0.386 3.576 3.960 0.003 0.000 0.217 6 G C 1.790 176.681 174.900 -0.014 0.000 1.168 6 G CA 1.066 46.115 45.100 -0.085 0.000 0.771 6 G HN 0.458 nan 8.290 nan 0.000 0.551 7 K N -0.275 120.174 120.400 0.081 0.000 2.063 7 K HA -0.044 4.278 4.320 0.003 0.000 0.208 7 K C 2.467 179.153 176.600 0.143 0.000 1.048 7 K CA 1.565 57.922 56.287 0.116 0.000 0.928 7 K CB -0.279 32.319 32.500 0.162 0.000 0.713 7 K HN 0.349 nan 8.250 nan 0.000 0.442 8 M N 0.562 120.262 119.600 0.167 0.000 2.108 8 M HA -0.186 4.296 4.480 0.003 0.000 0.261 8 M C 1.619 177.942 176.300 0.039 0.000 1.066 8 M CA 1.388 56.743 55.300 0.092 0.000 1.107 8 M CB -0.013 32.598 32.600 0.017 0.000 1.356 8 M HN 0.173 nan 8.290 nan 0.000 0.406 9 I N 0.297 120.843 120.570 -0.041 0.000 2.179 9 I HA -0.251 3.921 4.170 0.003 0.000 0.242 9 I C 2.376 178.473 176.117 -0.033 0.000 1.088 9 I CA 1.164 62.399 61.300 -0.108 0.000 1.357 9 I CB -1.695 36.101 38.000 -0.341 0.000 1.051 9 I HN 0.396 nan 8.210 nan 0.000 0.409 10 L N 1.237 122.453 121.223 -0.011 0.000 2.046 10 L HA -0.175 4.167 4.340 0.003 0.000 0.208 10 L C 2.397 179.285 176.870 0.029 0.000 1.077 10 L CA 1.797 56.645 54.840 0.012 0.000 0.747 10 L CB -0.782 41.287 42.059 0.016 0.000 0.896 10 L HN 0.260 nan 8.230 nan 0.000 0.432 11 E N -0.693 119.539 120.200 0.052 0.000 2.051 11 E HA -0.273 4.079 4.350 0.003 0.000 0.192 11 E C 2.075 178.706 176.600 0.051 0.000 0.991 11 E CA 1.414 57.852 56.400 0.064 0.000 0.799 11 E CB -0.113 29.651 29.700 0.108 0.000 0.748 11 E HN 0.490 nan 8.360 nan 0.000 0.449 12 E N -0.039 120.190 120.200 0.048 0.000 2.028 12 E HA -0.133 4.219 4.350 0.003 0.000 0.191 12 E C 2.156 178.782 176.600 0.043 0.000 0.988 12 E CA 1.985 58.412 56.400 0.044 0.000 0.799 12 E CB -0.011 29.716 29.700 0.045 0.000 0.755 12 E HN 0.331 nan 8.360 nan 0.000 0.447 13 T N -3.186 111.393 114.554 0.043 0.000 3.022 13 T HA 0.414 4.766 4.350 0.003 0.000 0.250 13 T C 0.925 175.631 174.700 0.010 0.000 1.060 13 T CA 0.478 62.604 62.100 0.043 0.000 1.013 13 T CB 0.169 69.090 68.868 0.088 0.000 0.982 13 T HN 0.361 nan 8.240 nan 0.000 0.508 17 L N 2.808 124.002 121.223 -0.050 0.000 2.305 17 L HA 0.362 4.704 4.340 0.003 0.000 0.281 17 L C 1.393 178.273 176.870 0.016 0.000 1.085 17 L CA 0.088 54.919 54.840 -0.015 0.000 0.813 17 L CB 1.463 43.510 42.059 -0.020 0.000 1.157 17 L HN 0.967 nan 8.230 nan 0.000 0.436 18 A N 5.013 127.849 122.820 0.028 0.000 1.881 18 A HA -0.159 4.162 4.320 0.003 0.000 0.219 18 A C 0.946 178.567 177.584 0.061 0.000 1.215 18 A CA 1.491 53.550 52.037 0.037 0.000 0.648 18 A CB -0.619 18.319 19.000 -0.104 0.000 0.832 18 A HN 0.594 nan 8.150 nan 0.000 0.455 19 I N 0.304 120.895 120.570 0.035 0.000 2.336 19 I HA 0.253 4.424 4.170 0.003 0.000 0.292 19 I C -1.655 174.473 176.117 0.018 0.000 0.991 19 I CA -1.664 59.662 61.300 0.044 0.000 1.227 19 I CB 2.182 40.213 38.000 0.051 0.000 1.366 19 I HN 0.161 nan 8.210 nan 0.000 0.466 20 P HA 0.163 nan 4.420 nan 0.000 0.274 20 P C 0.742 178.047 177.300 0.008 0.000 1.352 20 P CA 0.060 63.177 63.100 0.028 0.000 0.947 20 P CB 0.702 32.418 31.700 0.027 0.000 1.437 21 S N -0.473 115.179 115.700 -0.080 0.000 2.419 21 S HA -0.091 4.381 4.470 0.003 0.000 0.233 21 S C 0.828 175.203 174.600 -0.375 0.000 1.016 21 S CA 1.206 59.261 58.200 -0.242 0.000 0.974 21 S CB -0.598 62.288 63.200 -0.522 0.000 0.786 21 S HN 0.286 nan 8.310 nan 0.000 0.492 22 Y N -0.089 120.217 120.300 0.009 0.000 2.499 22 Y HA 0.223 4.774 4.550 0.002 0.000 0.253 22 Y C 2.148 178.082 175.900 0.056 0.000 1.105 22 Y CA -0.168 57.905 58.100 -0.046 0.000 1.240 22 Y CB -0.053 38.203 38.460 -0.341 0.000 1.289 22 Y HN 0.223 nan 8.280 nan 0.000 0.534 23 S N -0.788 115.030 115.700 0.198 0.000 2.522 23 S HA -0.017 4.454 4.470 0.003 0.000 0.227 23 S C 1.131 175.863 174.600 0.219 0.000 0.986 23 S CA 0.655 58.976 58.200 0.202 0.000 0.929 23 S CB -0.256 63.037 63.200 0.156 0.000 0.769 23 S HN 0.253 nan 8.310 nan 0.000 0.529 24 S N -0.535 115.290 115.700 0.207 0.000 2.828 24 S HA 0.354 4.826 4.470 0.003 0.000 0.240 24 S C -0.739 173.976 174.600 0.191 0.000 0.912 24 S CA -0.830 57.483 58.200 0.188 0.000 1.100 24 S CB -0.613 62.656 63.200 0.116 0.000 1.271 24 S HN 0.387 nan 8.310 nan 0.000 0.476 25 Y N 2.383 122.753 120.300 0.117 0.000 2.320 25 Y HA 0.576 5.127 4.550 0.002 0.000 0.324 25 Y C 1.236 177.176 175.900 0.067 0.000 1.190 25 Y CA 1.195 59.336 58.100 0.068 0.000 1.215 25 Y CB 0.715 39.188 38.460 0.021 0.000 1.221 25 Y HN 0.704 nan 8.280 nan 0.000 0.486 26 G N 2.626 111.241 108.800 -0.308 0.000 2.568 26 G HA2 -0.357 3.604 3.960 0.003 0.000 0.334 26 G HA3 -0.357 3.604 3.960 0.003 0.000 0.334 26 G C 0.859 175.746 174.900 -0.022 0.000 1.348 26 G CA 0.359 45.297 45.100 -0.269 0.000 0.949 26 G HN 0.926 nan 8.290 nan 0.000 0.532 27 c N -1.748 116.862 118.600 0.018 0.000 2.590 27 c HA 0.373 4.944 4.570 0.003 0.000 0.272 27 c C 2.086 176.094 174.090 -0.137 0.000 1.338 27 c CA 1.270 57.604 56.329 0.008 0.000 1.746 27 c CB -1.030 41.481 42.510 0.002 0.000 2.020 27 c HN 0.510 nan 8.230 nan 0.000 0.531 28 Y N -1.192 119.233 120.300 0.209 0.000 2.467 28 Y HA 0.253 4.803 4.550 -0.001 0.000 0.259 28 Y C 1.530 177.595 175.900 0.275 0.000 1.084 28 Y CA -0.413 57.838 58.100 0.253 0.000 1.275 28 Y CB -0.324 38.307 38.460 0.285 0.000 1.208 28 Y HN 0.076 nan 8.280 nan 0.000 0.511 29 c N 1.893 120.741 118.600 0.412 0.000 2.657 29 c HA 0.402 4.974 4.570 0.003 0.000 0.404 29 c C 1.816 176.114 174.090 0.346 0.000 1.369 29 c CA 0.905 57.469 56.329 0.392 0.000 1.665 29 c CB -0.758 42.005 42.510 0.422 0.000 2.453 29 c HN 0.973 nan 8.230 nan 0.000 0.599 30 G N 3.262 112.262 108.800 0.333 0.000 4.148 30 G HA2 -0.379 3.583 3.960 0.003 0.000 0.221 30 G HA3 -0.379 3.583 3.960 0.003 0.000 0.221 30 G C 0.782 175.873 174.900 0.318 0.000 1.373 30 G CA 0.801 46.090 45.100 0.314 0.000 0.940 30 G HN 0.687 nan 8.290 nan 0.000 0.610 31 W N 3.532 124.908 121.300 0.127 0.000 3.047 31 W HA 0.422 5.082 4.660 0.000 0.000 0.250 31 W C 1.969 178.518 176.519 0.050 0.000 1.314 31 W CA 1.673 59.067 57.345 0.081 0.000 1.540 31 W CB -0.352 29.139 29.460 0.052 0.000 1.127 31 W HN 1.316 nan 8.180 nan 0.000 0.679 32 G N 1.023 109.885 108.800 0.102 0.000 2.602 32 G HA2 0.020 3.982 3.960 0.003 0.000 0.306 32 G HA3 0.020 3.982 3.960 0.003 0.000 0.306 32 G C 0.837 175.635 174.900 -0.171 0.000 1.301 32 G CA 1.139 46.235 45.100 -0.006 0.000 0.974 32 G HN 1.314 nan 8.290 nan 0.000 0.547 33 G N -1.410 107.309 108.800 -0.136 0.000 2.553 33 G HA2 0.044 4.006 3.960 0.003 0.000 0.242 33 G HA3 0.044 4.006 3.960 0.003 0.000 0.242 33 G C 0.255 175.102 174.900 -0.089 0.000 1.277 33 G CA 1.155 46.194 45.100 -0.103 0.000 0.910 33 G HN 1.549 nan 8.290 nan 0.000 0.576 34 K N 0.615 120.998 120.400 -0.028 0.000 2.155 34 K HA 0.659 4.981 4.320 0.003 0.000 0.237 34 K C 0.699 177.301 176.600 0.002 0.000 1.040 34 K CA -0.025 56.294 56.287 0.052 0.000 0.912 34 K CB 0.562 33.114 32.500 0.086 0.000 1.137 34 K HN 2.501 nan 8.250 nan 0.000 0.498 35 G N -0.511 108.375 108.800 0.142 0.000 2.498 35 G HA2 -0.136 3.826 3.960 0.003 0.000 0.651 35 G HA3 -0.136 3.826 3.960 0.003 0.000 0.651 35 G C -1.143 173.881 174.900 0.205 0.000 1.284 35 G CA -0.928 44.261 45.100 0.147 0.000 0.950 35 G HN 0.471 nan 8.290 nan 0.000 0.511 36 T N 3.269 117.881 114.554 0.096 0.000 2.756 36 T HA 0.608 4.960 4.350 0.003 0.000 0.290 36 T C -2.271 172.423 174.700 -0.009 0.000 0.985 36 T CA -0.627 61.463 62.100 -0.017 0.000 0.955 36 T CB 1.634 70.472 68.868 -0.050 0.000 0.930 36 T HN 0.440 nan 8.240 nan 0.000 0.451 37 P HA 0.030 nan 4.420 nan 0.000 0.260 37 P C 0.864 178.080 177.300 -0.140 0.000 1.172 37 P CA -0.007 63.058 63.100 -0.057 0.000 0.760 37 P CB 0.597 32.197 31.700 -0.168 0.000 0.773 38 K N 2.026 122.282 120.400 -0.241 0.000 2.155 38 K HA -0.054 4.268 4.320 0.003 0.000 0.203 38 K C 0.770 177.134 176.600 -0.393 0.000 1.052 38 K CA 1.443 57.467 56.287 -0.438 0.000 0.948 38 K CB -0.185 31.716 32.500 -0.997 0.000 0.728 38 K HN 0.649 nan 8.250 nan 0.000 0.448 39 D N -2.781 117.445 120.400 -0.289 0.000 2.768 39 D HA 0.199 4.841 4.640 0.003 0.000 0.327 39 D C 0.629 176.897 176.300 -0.054 0.000 1.302 39 D CA -0.018 53.889 54.000 -0.154 0.000 0.897 39 D CB 0.313 41.012 40.800 -0.169 0.000 1.420 39 D HN -0.155 nan 8.370 nan 0.000 0.494 40 A N 0.089 122.900 122.820 -0.015 0.000 1.884 40 A HA -0.184 4.138 4.320 0.003 0.000 0.219 40 A C 2.015 179.620 177.584 0.034 0.000 1.197 40 A CA 3.215 55.258 52.037 0.010 0.000 0.637 40 A CB -1.543 17.474 19.000 0.028 0.000 0.827 40 A HN 0.658 nan 8.150 nan 0.000 0.450 41 T N -0.505 114.071 114.554 0.037 0.000 2.746 41 T HA -0.146 4.206 4.350 0.003 0.000 0.267 41 T C 1.730 176.502 174.700 0.121 0.000 1.039 41 T CA 1.615 63.761 62.100 0.076 0.000 1.142 41 T CB -0.430 68.309 68.868 -0.216 0.000 0.866 41 T HN 0.559 nan 8.240 nan 0.000 0.444 42 D N 0.730 121.188 120.400 0.097 0.000 2.144 42 D HA -0.048 4.594 4.640 0.003 0.000 0.199 42 D C 2.381 178.777 176.300 0.160 0.000 0.984 42 D CA 0.982 55.092 54.000 0.183 0.000 0.834 42 D CB -0.073 40.775 40.800 0.081 0.000 0.955 42 D HN 0.255 nan 8.370 nan 0.000 0.465 43 R N -0.507 120.034 120.500 0.068 0.000 2.081 43 R HA -0.087 4.255 4.340 0.003 0.000 0.235 43 R C 2.629 178.983 176.300 0.089 0.000 1.131 43 R CA 1.246 57.383 56.100 0.061 0.000 0.960 43 R CB -0.561 29.742 30.300 0.004 0.000 0.856 43 R HN 0.293 nan 8.270 nan 0.000 0.436 44 c N -0.137 118.488 118.600 0.042 0.000 2.398 44 c HA -0.208 4.363 4.570 0.003 0.000 0.276 44 c C 2.925 177.009 174.090 -0.011 0.000 1.222 44 c CA 0.441 56.724 56.329 -0.077 0.000 1.746 44 c CB -0.964 41.403 42.510 -0.239 0.000 2.039 44 c HN 0.634 nan 8.230 nan 0.000 0.470 45 c N -0.152 118.554 118.600 0.176 0.000 2.425 45 c HA -0.127 4.445 4.570 0.003 0.000 0.277 45 c C 2.421 176.640 174.090 0.216 0.000 1.280 45 c CA 1.072 57.567 56.329 0.277 0.000 1.744 45 c CB -1.667 41.092 42.510 0.416 0.000 1.989 45 c HN 0.679 nan 8.230 nan 0.000 0.491 46 F N 1.625 121.568 119.950 -0.011 0.000 2.075 46 F HA -0.125 4.409 4.527 0.012 0.000 0.297 46 F C 2.244 177.936 175.800 -0.180 0.000 1.113 46 F CA 1.787 59.621 58.000 -0.277 0.000 1.218 46 F CB -0.693 37.961 39.000 -0.576 0.000 0.984 46 F HN 0.017 nan 8.300 nan 0.000 0.472 47 V N 0.558 120.339 119.914 -0.223 0.000 2.490 47 V HA -0.321 3.801 4.120 0.003 0.000 0.250 47 V C 2.556 178.470 176.094 -0.301 0.000 1.061 47 V CA 2.257 64.378 62.300 -0.298 0.000 1.064 47 V CB -1.086 30.663 31.823 -0.122 0.000 0.670 47 V HN 0.547 nan 8.190 nan 0.000 0.461 48 H N -0.023 118.856 119.070 -0.319 0.000 2.307 48 H HA -0.150 4.407 4.556 0.002 0.000 0.303 48 H C 2.173 177.229 175.328 -0.453 0.000 1.073 48 H CA 1.824 57.637 56.048 -0.391 0.000 1.338 48 H CB 0.089 29.651 29.762 -0.334 0.000 1.389 48 H HN 0.360 nan 8.280 nan 0.000 0.503 49 D N 0.237 120.455 120.400 -0.303 0.000 2.133 49 D HA -0.149 4.493 4.640 0.003 0.000 0.195 49 D C 2.436 178.535 176.300 -0.335 0.000 0.997 49 D CA 1.002 54.839 54.000 -0.272 0.000 0.840 49 D CB -0.654 40.128 40.800 -0.030 0.000 0.947 49 D HN 0.355 nan 8.370 nan 0.000 0.452 50 c N -0.022 118.303 118.600 -0.458 0.000 2.419 50 c HA -0.122 4.450 4.570 0.003 0.000 0.281 50 c C 3.008 176.923 174.090 -0.292 0.000 1.336 50 c CA -0.028 56.055 56.329 -0.411 0.000 1.770 50 c CB -1.013 41.167 42.510 -0.549 0.000 1.929 50 c HN 0.488 nan 8.230 nan 0.000 0.509 51 c N -0.326 118.063 118.600 -0.352 0.000 2.476 51 c HA -0.079 4.493 4.570 0.003 0.000 0.278 51 c C 2.609 176.615 174.090 -0.141 0.000 1.274 51 c CA 0.847 57.009 56.329 -0.278 0.000 1.713 51 c CB -1.351 40.929 42.510 -0.383 0.000 2.039 51 c HN 0.652 nan 8.230 nan 0.000 0.484 52 Y N 1.226 121.316 120.300 -0.349 0.000 2.333 52 Y HA 0.041 4.593 4.550 0.004 0.000 0.290 52 Y C 2.647 178.441 175.900 -0.177 0.000 1.144 52 Y CA 1.088 59.033 58.100 -0.259 0.000 1.228 52 Y CB -1.583 36.723 38.460 -0.257 0.000 0.985 52 Y HN 0.438 nan 8.280 nan 0.000 0.542 53 G N -0.072 108.715 108.800 -0.022 0.000 2.470 53 G HA2 -0.242 3.720 3.960 0.003 0.000 0.220 53 G HA3 -0.242 3.720 3.960 0.003 0.000 0.220 53 G C 1.482 176.353 174.900 -0.049 0.000 1.121 53 G CA 0.715 45.788 45.100 -0.045 0.000 0.766 53 G HN 0.310 nan 8.290 nan 0.000 0.553 54 N N 0.171 118.835 118.700 -0.059 0.000 2.461 54 N HA 0.084 4.826 4.740 0.003 0.000 0.188 54 N C 0.308 175.788 175.510 -0.049 0.000 1.134 54 N CA 0.272 53.288 53.050 -0.056 0.000 0.878 54 N CB 0.332 38.779 38.487 -0.066 0.000 0.972 54 N HN 0.280 nan 8.380 nan 0.000 0.456 55 L N 1.391 122.585 121.223 -0.048 0.000 2.581 55 L HA 0.417 4.759 4.340 0.003 0.000 0.241 55 L C -2.367 174.468 176.870 -0.058 0.000 1.265 55 L CA -1.593 53.213 54.840 -0.057 0.000 0.954 55 L CB 1.080 43.094 42.059 -0.076 0.000 1.269 55 L HN -0.302 nan 8.230 nan 0.000 0.475 68 P HA -0.161 nan 4.420 nan 0.000 0.217 68 P C 1.291 178.458 177.300 -0.221 0.000 1.151 68 P CA 1.526 64.302 63.100 -0.539 0.000 0.849 68 P CB 0.562 31.304 31.700 -1.597 0.000 0.787 69 K N -0.861 119.463 120.400 -0.126 0.000 2.103 69 K HA -0.022 4.300 4.320 0.003 0.000 0.204 69 K C 1.964 178.568 176.600 0.006 0.000 1.052 69 K CA 1.766 58.052 56.287 -0.003 0.000 0.945 69 K CB -0.153 32.363 32.500 0.026 0.000 0.722 69 K HN 0.218 nan 8.250 nan 0.000 0.443 70 S N -0.473 115.217 115.700 -0.017 0.000 2.526 70 S HA 0.068 4.540 4.470 0.003 0.000 0.220 70 S C 0.220 174.813 174.600 -0.013 0.000 1.017 70 S CA -0.473 57.724 58.200 -0.006 0.000 0.930 70 S CB 0.271 63.468 63.200 -0.005 0.000 0.856 70 S HN 0.037 nan 8.310 nan 0.000 0.497 71 D N 2.663 123.052 120.400 -0.018 0.000 2.312 71 D HA 0.240 4.882 4.640 0.003 0.000 0.252 71 D C -0.359 175.940 176.300 -0.001 0.000 1.150 71 D CA -0.024 53.974 54.000 -0.003 0.000 0.870 71 D CB 0.676 41.478 40.800 0.003 0.000 1.153 71 D HN 0.195 nan 8.370 nan 0.000 0.457 72 R N 3.396 123.885 120.500 -0.018 0.000 2.346 72 R HA 0.314 4.656 4.340 0.003 0.000 0.311 72 R C -0.488 175.801 176.300 -0.019 0.000 0.983 72 R CA -0.717 55.327 56.100 -0.093 0.000 0.880 72 R CB 1.127 31.378 30.300 -0.082 0.000 1.100 72 R HN 0.458 nan 8.270 nan 0.000 0.453 73 Y N -0.533 119.805 120.300 0.063 0.000 2.650 73 Y HA 0.599 5.150 4.550 0.003 0.000 0.331 73 Y C -0.663 175.301 175.900 0.106 0.000 1.082 73 Y CA -1.447 56.695 58.100 0.069 0.000 1.171 73 Y CB 1.115 39.615 38.460 0.068 0.000 1.326 73 Y HN 0.228 nan 8.280 nan 0.000 0.513 74 K N 1.161 121.771 120.400 0.350 0.000 2.316 74 K HA 0.516 4.838 4.320 0.003 0.000 0.251 74 K C -1.810 175.007 176.600 0.362 0.000 0.934 74 K CA -0.828 55.597 56.287 0.231 0.000 0.802 74 K CB 2.530 35.078 32.500 0.080 0.000 1.171 74 K HN 0.926 nan 8.250 nan 0.000 0.426 75 Y N -0.846 119.567 120.300 0.189 0.000 2.615 75 Y HA 0.607 5.159 4.550 0.004 0.000 0.341 75 Y C -1.091 174.867 175.900 0.095 0.000 1.089 75 Y CA -1.229 56.962 58.100 0.152 0.000 1.049 75 Y CB 1.680 40.262 38.460 0.204 0.000 1.296 75 Y HN 0.667 nan 8.280 nan 0.000 0.470 76 K N 0.772 121.277 120.400 0.174 0.000 2.399 76 K HA 0.708 5.030 4.320 0.003 0.000 0.260 76 K C -1.328 175.380 176.600 0.179 0.000 1.049 76 K CA -1.366 54.953 56.287 0.053 0.000 0.890 76 K CB 2.142 34.659 32.500 0.027 0.000 1.430 76 K HN 0.659 nan 8.250 nan 0.000 0.459 77 R N 1.018 121.581 120.500 0.106 0.000 2.409 77 R HA 0.313 4.655 4.340 0.003 0.000 0.313 77 R C -1.136 175.203 176.300 0.065 0.000 0.953 77 R CA -0.832 55.335 56.100 0.111 0.000 0.849 77 R CB 1.905 32.270 30.300 0.108 0.000 1.171 77 R HN 0.406 nan 8.270 nan 0.000 0.458 78 V N 5.325 125.275 119.914 0.059 0.000 2.221 78 V HA 0.063 4.185 4.120 0.003 0.000 0.258 78 V C 0.374 176.488 176.094 0.034 0.000 1.179 78 V CA -0.045 62.279 62.300 0.039 0.000 1.022 78 V CB -0.267 31.576 31.823 0.034 0.000 1.228 78 V HN 0.812 nan 8.190 nan 0.000 0.487 79 N N 3.388 122.107 118.700 0.033 0.000 2.965 79 N HA -0.187 4.555 4.740 0.003 0.000 0.232 79 N C 1.041 176.570 175.510 0.032 0.000 0.913 79 N CA 1.816 54.882 53.050 0.028 0.000 0.981 79 N CB -1.222 37.278 38.487 0.022 0.000 1.077 79 N HN 0.980 nan 8.380 nan 0.000 0.589 80 G N -2.397 106.428 108.800 0.043 0.000 2.672 80 G HA2 0.236 4.197 3.960 0.003 0.000 0.197 80 G HA3 0.236 4.197 3.960 0.003 0.000 0.197 80 G C 0.044 174.973 174.900 0.048 0.000 0.995 80 G CA 0.543 45.670 45.100 0.045 0.000 0.754 80 G HN 0.900 nan 8.290 nan 0.000 0.505 81 A N 0.688 123.536 122.820 0.046 0.000 2.354 81 A HA 0.748 5.070 4.320 0.003 0.000 0.269 81 A C 0.251 177.877 177.584 0.070 0.000 1.109 81 A CA -0.112 51.951 52.037 0.043 0.000 0.800 81 A CB 0.301 19.320 19.000 0.033 0.000 1.045 81 A HN 0.542 nan 8.150 nan 0.000 0.489 82 I N 2.193 122.798 120.570 0.058 0.000 2.365 82 I HA 0.331 4.503 4.170 0.003 0.000 0.291 82 I C -0.700 175.467 176.117 0.083 0.000 1.004 82 I CA -0.308 61.047 61.300 0.091 0.000 1.311 82 I CB 1.578 39.571 38.000 -0.012 0.000 1.401 82 I HN 0.261 nan 8.210 nan 0.000 0.491 83 V N 6.097 126.102 119.914 0.153 0.000 2.447 83 V HA 0.194 4.316 4.120 0.003 0.000 0.292 83 V C -0.254 175.928 176.094 0.147 0.000 1.021 83 V CA -0.685 61.679 62.300 0.107 0.000 0.850 83 V CB 1.493 33.366 31.823 0.083 0.000 1.005 83 V HN 0.830 nan 8.190 nan 0.000 0.426 84 c N 4.385 123.034 118.600 0.083 0.000 2.648 84 c HA 0.309 4.881 4.570 0.003 0.000 0.419 84 c C 0.848 174.984 174.090 0.076 0.000 1.352 84 c CA -0.369 56.008 56.329 0.080 0.000 1.816 84 c CB -0.648 41.832 42.510 -0.050 0.000 2.598 84 c HN 0.814 nan 8.230 nan 0.000 0.598 85 E N 1.242 121.509 120.200 0.112 0.000 2.242 85 E HA 0.282 4.634 4.350 0.003 0.000 0.275 85 E C 0.050 176.685 176.600 0.059 0.000 1.002 85 E CA -0.552 55.894 56.400 0.077 0.000 0.841 85 E CB 0.983 30.732 29.700 0.081 0.000 1.109 85 E HN 0.558 nan 8.360 nan 0.000 0.394 89 T N -1.190 113.379 114.554 0.026 0.000 2.680 89 T HA 0.373 4.725 4.350 0.003 0.000 0.314 89 T C 1.932 176.632 174.700 0.001 0.000 1.045 89 T CA 1.193 63.299 62.100 0.011 0.000 1.025 89 T CB 1.089 69.963 68.868 0.011 0.000 1.000 89 T HN 1.659 nan 8.240 nan 0.000 0.535 90 S N -0.767 114.928 115.700 -0.010 0.000 2.406 90 S HA -0.097 4.375 4.470 0.003 0.000 0.228 90 S C 2.217 176.798 174.600 -0.030 0.000 1.020 90 S CA 0.721 58.908 58.200 -0.021 0.000 0.965 90 S CB -1.210 61.976 63.200 -0.023 0.000 0.798 90 S HN 0.787 nan 8.310 nan 0.000 0.488 91 c N 1.816 120.400 118.600 -0.027 0.000 2.429 91 c HA 0.010 4.582 4.570 0.003 0.000 0.277 91 c C 2.853 176.922 174.090 -0.034 0.000 1.262 91 c CA 1.195 57.501 56.329 -0.038 0.000 1.733 91 c CB -1.324 41.165 42.510 -0.035 0.000 2.010 91 c HN 0.696 nan 8.230 nan 0.000 0.483 92 E N 0.634 120.834 120.200 0.000 0.000 2.077 92 E HA -0.165 4.187 4.350 0.003 0.000 0.193 92 E C 1.938 178.509 176.600 -0.050 0.000 0.989 92 E CA 1.219 57.645 56.400 0.044 0.000 0.800 92 E CB -0.096 29.663 29.700 0.098 0.000 0.746 92 E HN 0.609 nan 8.360 nan 0.000 0.452 93 N N 0.671 119.337 118.700 -0.056 0.000 2.058 93 N HA -0.139 4.603 4.740 0.003 0.000 0.191 93 N C 1.743 177.164 175.510 -0.149 0.000 1.037 93 N CA 1.100 54.090 53.050 -0.101 0.000 0.848 93 N CB -0.302 38.150 38.487 -0.058 0.000 1.021 93 N HN 0.109 nan 8.380 nan 0.000 0.422 94 R N 0.548 120.982 120.500 -0.110 0.000 2.120 94 R HA 0.050 4.392 4.340 0.003 0.000 0.234 94 R C 2.282 178.502 176.300 -0.132 0.000 1.123 94 R CA 0.692 56.726 56.100 -0.109 0.000 0.975 94 R CB -0.270 29.982 30.300 -0.080 0.000 0.866 94 R HN 0.261 nan 8.270 nan 0.000 0.446 95 I N -0.111 120.368 120.570 -0.152 0.000 2.110 95 I HA -0.371 3.801 4.170 0.003 0.000 0.236 95 I C 2.703 178.653 176.117 -0.278 0.000 1.068 95 I CA 1.112 62.328 61.300 -0.141 0.000 1.333 95 I CB -0.456 37.489 38.000 -0.091 0.000 1.054 95 I HN 0.322 nan 8.210 nan 0.000 0.402 96 c N 1.345 119.533 118.600 -0.687 0.000 2.385 96 c HA -0.227 4.345 4.570 0.003 0.000 0.275 96 c C 2.829 176.656 174.090 -0.439 0.000 1.199 96 c CA 1.484 57.192 56.329 -1.036 0.000 1.782 96 c CB -1.063 40.732 42.510 -1.193 0.000 2.068 96 c HN 0.464 nan 8.230 nan 0.000 0.471 97 E N -0.480 119.549 120.200 -0.284 0.000 2.077 97 E HA -0.184 4.168 4.350 0.003 0.000 0.193 97 E C 2.292 178.799 176.600 -0.156 0.000 0.989 97 E CA 1.512 57.804 56.400 -0.180 0.000 0.800 97 E CB -0.885 28.734 29.700 -0.136 0.000 0.746 97 E HN 0.781 nan 8.360 nan 0.000 0.452 98 c N 1.177 119.691 118.600 -0.144 0.000 2.422 98 c HA -0.130 4.442 4.570 0.003 0.000 0.279 98 c C 2.115 176.153 174.090 -0.085 0.000 1.305 98 c CA 0.716 56.968 56.329 -0.129 0.000 1.757 98 c CB -0.664 41.778 42.510 -0.113 0.000 1.962 98 c HN 0.367 nan 8.230 nan 0.000 0.499 99 D N 0.038 120.368 120.400 -0.116 0.000 2.183 99 D HA -0.071 4.571 4.640 0.003 0.000 0.205 99 D C 2.175 178.422 176.300 -0.089 0.000 0.962 99 D CA 0.675 54.554 54.000 -0.201 0.000 0.849 99 D CB -0.453 40.243 40.800 -0.174 0.000 0.978 99 D HN 0.494 nan 8.370 nan 0.000 0.488 100 K N 1.040 121.368 120.400 -0.121 0.000 2.032 100 K HA -0.169 4.153 4.320 0.003 0.000 0.209 100 K C 1.969 178.501 176.600 -0.114 0.000 1.048 100 K CA 1.435 57.652 56.287 -0.117 0.000 0.927 100 K CB -0.047 32.373 32.500 -0.134 0.000 0.712 100 K HN 0.019 nan 8.250 nan 0.000 0.441 101 A N 1.193 123.936 122.820 -0.128 0.000 1.865 101 A HA -0.166 4.155 4.320 0.003 0.000 0.217 101 A C 2.401 179.844 177.584 -0.235 0.000 1.191 101 A CA 2.259 54.206 52.037 -0.149 0.000 0.623 101 A CB -1.100 17.819 19.000 -0.134 0.000 0.826 101 A HN 0.530 nan 8.150 nan 0.000 0.444 102 A N -0.223 122.426 122.820 -0.286 0.000 1.892 102 A HA 0.054 4.375 4.320 0.003 0.000 0.218 102 A C 2.549 179.694 177.584 -0.731 0.000 1.188 102 A CA 2.659 54.316 52.037 -0.634 0.000 0.631 102 A CB -1.225 17.394 19.000 -0.634 0.000 0.822 102 A HN 1.206 nan 8.150 nan 0.000 0.447 103 A N 0.114 122.806 122.820 -0.214 0.000 1.859 103 A HA -0.143 4.179 4.320 0.003 0.000 0.217 103 A C 2.091 179.618 177.584 -0.095 0.000 1.198 103 A CA 1.771 53.781 52.037 -0.044 0.000 0.629 103 A CB -0.664 18.344 19.000 0.014 0.000 0.830 103 A HN 0.422 nan 8.150 nan 0.000 0.446 104 I N -0.408 120.093 120.570 -0.114 0.000 2.091 104 I HA -0.326 3.846 4.170 0.003 0.000 0.239 104 I C 2.832 178.886 176.117 -0.105 0.000 1.061 104 I CA 1.663 62.913 61.300 -0.084 0.000 1.317 104 I CB -1.562 36.387 38.000 -0.085 0.000 1.031 104 I HN 0.567 nan 8.210 nan 0.000 0.401 105 c N 0.982 119.458 118.600 -0.207 0.000 2.376 105 c HA -0.281 4.291 4.570 0.003 0.000 0.275 105 c C 2.874 176.888 174.090 -0.126 0.000 1.200 105 c CA 1.047 57.245 56.329 -0.219 0.000 1.756 105 c CB -1.303 40.986 42.510 -0.368 0.000 2.050 105 c HN 0.420 nan 8.230 nan 0.000 0.460 106 F N 1.080 120.975 119.950 -0.091 0.000 2.095 106 F HA -0.050 4.477 4.527 0.001 0.000 0.298 106 F C 2.485 178.273 175.800 -0.020 0.000 1.104 106 F CA 1.887 59.834 58.000 -0.089 0.000 1.232 106 F CB -1.358 37.480 39.000 -0.269 0.000 0.987 106 F HN 0.148 nan 8.300 nan 0.000 0.475 107 R N 0.905 121.494 120.500 0.149 0.000 2.127 107 R HA -0.193 4.149 4.340 0.003 0.000 0.238 107 R C 1.984 178.326 176.300 0.071 0.000 1.134 107 R CA 1.576 57.731 56.100 0.092 0.000 0.975 107 R CB -0.885 29.445 30.300 0.049 0.000 0.865 107 R HN 0.431 nan 8.270 nan 0.000 0.447 108 Q N -0.702 119.127 119.800 0.049 0.000 2.435 108 Q HA 0.041 4.383 4.340 0.003 0.000 0.207 108 Q C -0.062 175.971 176.000 0.055 0.000 0.956 108 Q CA 0.782 56.606 55.803 0.035 0.000 0.917 108 Q CB 0.321 29.062 28.738 0.005 0.000 0.997 108 Q HN 0.381 nan 8.270 nan 0.000 0.497 109 N N -0.358 118.397 118.700 0.093 0.000 2.377 109 N HA 0.098 4.840 4.740 0.003 0.000 0.259 109 N C 0.630 176.229 175.510 0.149 0.000 1.332 109 N CA 0.020 53.133 53.050 0.106 0.000 0.877 109 N CB 0.681 39.229 38.487 0.101 0.000 1.299 109 N HN 0.215 nan 8.380 nan 0.000 0.501 110 L N 0.496 121.803 121.223 0.140 0.000 2.079 110 L HA -0.116 4.226 4.340 0.003 0.000 0.210 110 L C 1.442 178.394 176.870 0.136 0.000 1.081 110 L CA 1.122 56.047 54.840 0.142 0.000 0.752 110 L CB -0.097 42.011 42.059 0.081 0.000 0.896 110 L HN 0.082 nan 8.230 nan 0.000 0.433 111 N N -0.624 118.138 118.700 0.103 0.000 2.609 111 N HA -0.093 4.648 4.740 0.003 0.000 0.190 111 N C 1.109 176.686 175.510 0.112 0.000 1.157 111 N CA 1.348 54.452 53.050 0.091 0.000 0.918 111 N CB -0.065 38.461 38.487 0.064 0.000 0.978 111 N HN 0.438 nan 8.380 nan 0.000 0.448 112 T N -4.659 109.981 114.554 0.143 0.000 3.170 112 T HA 0.084 4.435 4.350 0.003 0.000 0.288 112 T C 0.052 174.880 174.700 0.212 0.000 0.992 112 T CA -0.595 61.596 62.100 0.151 0.000 0.909 112 T CB -0.706 68.230 68.868 0.114 0.000 1.133 112 T HN 0.066 nan 8.240 nan 0.000 0.530 113 Y N 3.170 123.530 120.300 0.100 0.000 2.605 113 Y HA 0.497 5.051 4.550 0.006 0.000 0.336 113 Y C 0.222 176.243 175.900 0.201 0.000 1.111 113 Y CA -0.783 57.387 58.100 0.118 0.000 1.422 113 Y CB 0.361 38.834 38.460 0.021 0.000 1.193 113 Y HN 0.238 nan 8.280 nan 0.000 0.526 114 S N 5.513 121.330 115.700 0.194 0.000 2.451 114 S HA 0.322 4.794 4.470 0.003 0.000 0.301 114 S C 0.671 175.304 174.600 0.054 0.000 1.116 114 S CA -0.821 57.491 58.200 0.187 0.000 1.093 114 S CB 1.098 64.406 63.200 0.181 0.000 1.017 114 S HN 0.892 nan 8.310 nan 0.000 0.482 115 K N 2.642 123.098 120.400 0.094 0.000 2.365 115 K HA -0.036 4.286 4.320 0.003 0.000 0.199 115 K C 1.735 178.266 176.600 -0.115 0.000 1.045 115 K CA 0.931 57.252 56.287 0.057 0.000 0.962 115 K CB -0.014 32.543 32.500 0.095 0.000 0.759 115 K HN 0.733 nan 8.250 nan 0.000 0.469 116 K N -0.380 119.867 120.400 -0.255 0.000 2.555 116 K HA -0.112 4.210 4.320 0.003 0.000 0.193 116 K C 0.406 176.738 176.600 -0.447 0.000 1.032 116 K CA 1.090 57.168 56.287 -0.347 0.000 1.004 116 K CB 0.061 32.314 32.500 -0.412 0.000 0.804 116 K HN 0.105 nan 8.250 nan 0.000 0.496 117 Y N 0.622 120.737 120.300 -0.308 0.000 2.458 117 Y HA 0.331 4.880 4.550 -0.003 0.000 0.256 117 Y C 0.547 176.115 175.900 -0.553 0.000 1.159 117 Y CA -0.664 57.084 58.100 -0.587 0.000 1.261 117 Y CB 0.222 37.906 38.460 -1.293 0.000 1.119 117 Y HN -0.008 nan 8.280 nan 0.000 0.524 118 M N 0.628 120.105 119.600 -0.205 0.000 2.200 118 M HA 0.158 4.640 4.480 0.003 0.000 0.355 118 M C 0.215 176.519 176.300 0.006 0.000 1.283 118 M CA 0.304 55.567 55.300 -0.061 0.000 1.124 118 M CB 0.347 32.958 32.600 0.018 0.000 1.625 118 M HN 0.282 nan 8.290 nan 0.000 0.463 119 L N 3.455 124.700 121.223 0.036 0.000 3.717 119 L HA -0.285 4.057 4.340 0.003 0.000 0.411 119 L C -0.785 176.114 176.870 0.049 0.000 1.233 119 L CA -0.034 54.824 54.840 0.031 0.000 0.917 119 L CB -2.178 39.882 42.059 0.002 0.000 1.902 119 L HN 0.620 nan 8.230 nan 0.000 0.894 120 Y N 3.405 123.670 120.300 -0.058 0.000 2.632 120 Y HA 0.202 4.750 4.550 -0.002 0.000 0.329 120 Y C -0.908 174.981 175.900 -0.018 0.000 1.174 120 Y CA -1.618 56.458 58.100 -0.040 0.000 1.469 120 Y CB 0.570 39.010 38.460 -0.033 0.000 1.242 120 Y HN 0.042 nan 8.280 nan 0.000 0.540 121 P HA -0.022 nan 4.420 nan 0.000 0.271 121 P C -0.211 177.091 177.300 0.004 0.000 1.216 121 P CA -0.230 62.833 63.100 -0.062 0.000 0.776 121 P CB 0.930 32.707 31.700 0.127 0.000 0.881 125 L N 1.359 122.026 121.223 -0.925 0.000 2.627 125 L HA 0.182 4.524 4.340 0.003 0.000 0.233 125 L C -0.113 176.687 176.870 -0.116 0.000 1.144 125 L CA 0.311 54.732 54.840 -0.698 0.000 0.892 125 L CB -0.294 41.299 42.059 -0.776 0.000 1.039 125 L HN 0.342 nan 8.230 nan 0.000 0.442 126 c N 1.537 120.115 118.600 -0.037 0.000 2.717 126 c HA 0.317 4.889 4.570 0.003 0.000 0.306 126 c C 0.256 174.370 174.090 0.040 0.000 1.225 126 c CA -0.861 55.496 56.329 0.046 0.000 1.658 126 c CB -1.026 41.529 42.510 0.077 0.000 1.714 126 c HN 0.310 nan 8.230 nan 0.000 0.463 127 K N 0.851 121.266 120.400 0.026 0.000 2.378 127 K HA 0.957 5.278 4.320 0.003 0.000 0.252 127 K C -0.241 176.379 176.600 0.034 0.000 0.931 127 K CA -0.341 55.969 56.287 0.038 0.000 0.794 127 K CB 1.707 34.228 32.500 0.035 0.000 1.181 127 K HN 0.547 nan 8.250 nan 0.000 0.425 128 G N 0.350 109.176 108.800 0.043 0.000 2.352 128 G HA2 0.224 4.185 3.960 0.003 0.000 0.302 128 G HA3 0.224 4.185 3.960 0.003 0.000 0.302 128 G C -1.831 173.094 174.900 0.043 0.000 1.370 128 G CA -0.834 44.284 45.100 0.030 0.000 0.918 128 G HN 0.467 nan 8.290 nan 0.000 0.610 129 E N -0.279 119.935 120.200 0.023 0.000 2.202 129 E HA 0.764 5.116 4.350 0.003 0.000 0.272 129 E C -0.987 175.613 176.600 -0.001 0.000 0.951 129 E CA -0.719 55.700 56.400 0.031 0.000 0.813 129 E CB 1.764 31.479 29.700 0.026 0.000 1.151 129 E HN 0.496 nan 8.360 nan 0.000 0.398 130 L N 3.250 124.489 121.223 0.027 0.000 2.849 130 L HA 0.263 4.605 4.340 0.003 0.000 0.256 130 L C -0.494 176.461 176.870 0.141 0.000 0.951 130 L CA -0.248 54.578 54.840 -0.022 0.000 1.003 130 L CB 1.630 43.506 42.059 -0.304 0.000 1.408 130 L HN 0.386 nan 8.230 nan 0.000 0.463 133 c N 0.000 118.683 118.600 0.138 0.000 2.653 133 c HA 0.000 4.572 4.570 0.003 0.000 0.325 133 c CA 0.000 56.352 56.329 0.038 0.000 1.963 133 c CB 0.000 42.437 42.510 -0.121 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568