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 1ieu_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKDVKYYTLE EIQKHKDSKS TWVILHHKVY DLTKFLEEHP GGEEVLREQA DATA SEQUENCE GGDATENFED VGHSTDAREL SKTYIIGELH PDDRSKIAKP SETL 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 0.000 176.274 176.300 -0.044 0.000 2.045 1 D CA 0.000 53.972 54.000 -0.047 0.000 0.868 1 D CB 0.000 40.771 40.800 -0.048 0.000 0.688 2 K N -0.247 120.121 120.400 -0.053 0.000 2.763 2 K HA 0.229 4.549 4.320 0.001 0.000 0.207 2 K C -0.637 175.928 176.600 -0.059 0.000 1.532 2 K CA -0.002 56.256 56.287 -0.049 0.000 1.059 2 K CB 1.760 34.231 32.500 -0.048 0.000 1.854 2 K HN -0.050 nan 8.250 nan 0.000 0.497 3 D N -0.919 119.430 120.400 -0.084 0.000 2.798 3 D HA 0.099 4.739 4.640 0.001 0.000 0.265 3 D C -1.597 174.595 176.300 -0.180 0.000 1.223 3 D CA -0.468 53.469 54.000 -0.105 0.000 0.743 3 D CB 1.776 42.526 40.800 -0.083 0.000 1.276 3 D HN -0.185 nan 8.370 nan 0.000 0.421 4 V N 2.595 122.368 119.914 -0.234 0.000 2.416 4 V HA 0.063 4.183 4.120 0.001 0.000 0.267 4 V C 0.498 176.184 176.094 -0.679 0.000 1.007 4 V CA 0.581 62.630 62.300 -0.418 0.000 1.102 4 V CB 0.028 31.590 31.823 -0.436 0.000 1.035 4 V HN 0.349 nan 8.190 nan 0.000 0.473 5 K N 5.957 126.009 120.400 -0.580 0.000 2.285 5 K HA 0.291 4.611 4.320 0.001 0.000 0.286 5 K C -0.822 175.133 176.600 -1.077 0.000 1.072 5 K CA -0.514 55.376 56.287 -0.663 0.000 0.913 5 K CB 0.401 32.614 32.500 -0.477 0.000 1.067 5 K HN 0.546 nan 8.250 nan 0.000 0.479 6 Y N 3.206 123.208 120.300 -0.496 0.000 2.346 6 Y HA 0.147 4.697 4.550 0.000 0.000 0.330 6 Y C -0.383 175.191 175.900 -0.542 0.000 1.178 6 Y CA -0.217 57.638 58.100 -0.409 0.000 1.331 6 Y CB 0.463 38.893 38.460 -0.049 0.000 1.253 6 Y HN 0.368 nan 8.280 nan 0.000 0.529 7 Y N -0.283 120.138 120.300 0.201 0.000 2.393 7 Y HA 0.413 4.963 4.550 0.000 0.000 0.341 7 Y C 0.482 176.476 175.900 0.155 0.000 0.988 7 Y CA -1.831 56.362 58.100 0.156 0.000 1.078 7 Y CB 0.918 39.479 38.460 0.168 0.000 1.203 7 Y HN 0.621 nan 8.280 nan 0.000 0.453 8 T N -0.385 114.295 114.554 0.211 0.000 2.795 8 T HA 0.095 4.445 4.350 0.001 0.000 0.314 8 T C 1.265 176.063 174.700 0.164 0.000 1.069 8 T CA -0.497 61.669 62.100 0.111 0.000 1.071 8 T CB 0.556 69.437 68.868 0.022 0.000 0.988 8 T HN 0.705 nan 8.240 nan 0.000 0.543 9 L N 0.177 121.470 121.223 0.115 0.000 2.191 9 L HA -0.077 4.263 4.340 0.001 0.000 0.212 9 L C 2.816 179.733 176.870 0.079 0.000 1.103 9 L CA 1.412 56.312 54.840 0.100 0.000 0.769 9 L CB -0.730 41.370 42.059 0.069 0.000 0.908 9 L HN 0.770 nan 8.230 nan 0.000 0.438 10 E N -0.090 120.150 120.200 0.067 0.000 2.208 10 E HA -0.217 4.134 4.350 0.001 0.000 0.193 10 E C 1.943 178.579 176.600 0.059 0.000 0.988 10 E CA 0.679 57.105 56.400 0.044 0.000 0.828 10 E CB 0.108 29.826 29.700 0.030 0.000 0.763 10 E HN 0.317 nan 8.360 nan 0.000 0.478 11 E N 0.338 120.615 120.200 0.127 0.000 2.158 11 E HA -0.093 4.258 4.350 0.001 0.000 0.191 11 E C 1.622 178.296 176.600 0.123 0.000 0.982 11 E CA 0.611 57.126 56.400 0.190 0.000 0.823 11 E CB 0.199 30.122 29.700 0.371 0.000 0.766 11 E HN 0.145 nan 8.360 nan 0.000 0.468 12 I N 0.218 120.877 120.570 0.148 0.000 2.406 12 I HA -0.098 4.072 4.170 0.001 0.000 0.249 12 I C 1.461 177.530 176.117 -0.080 0.000 1.122 12 I CA 1.070 62.410 61.300 0.066 0.000 1.431 12 I CB -0.823 37.272 38.000 0.158 0.000 1.087 12 I HN 0.151 nan 8.210 nan 0.000 0.424 13 Q N 0.396 120.179 119.800 -0.028 0.000 2.247 13 Q HA 0.040 4.380 4.340 0.001 0.000 0.205 13 Q C 1.601 177.562 176.000 -0.064 0.000 0.896 13 Q CA -0.008 55.764 55.803 -0.051 0.000 0.950 13 Q CB 0.381 29.103 28.738 -0.027 0.000 1.054 13 Q HN 0.223 nan 8.270 nan 0.000 0.482 14 K N -0.306 120.055 120.400 -0.065 0.000 2.356 14 K HA 0.056 4.376 4.320 0.001 0.000 0.195 14 K C -0.098 176.348 176.600 -0.256 0.000 1.037 14 K CA 0.390 56.593 56.287 -0.140 0.000 1.014 14 K CB 0.515 32.911 32.500 -0.174 0.000 0.815 14 K HN 0.372 nan 8.250 nan 0.000 0.507 15 H N 0.296 119.132 119.070 -0.389 0.000 2.489 15 H HA 0.185 4.741 4.556 0.001 0.000 0.322 15 H C 0.762 175.945 175.328 -0.242 0.000 1.091 15 H CA 0.053 55.881 56.048 -0.366 0.000 1.291 15 H CB 2.315 31.724 29.762 -0.588 0.000 1.436 15 H HN -0.047 nan 8.280 nan 0.000 0.480 16 K N 1.585 121.936 120.400 -0.082 0.000 3.040 16 K HA -0.084 4.236 4.320 0.001 0.000 0.238 16 K C -0.509 176.056 176.600 -0.058 0.000 2.517 16 K CA 0.142 56.389 56.287 -0.067 0.000 1.524 16 K CB 0.084 32.543 32.500 -0.069 0.000 2.779 16 K HN 0.732 nan 8.250 nan 0.000 0.490 17 D N 1.723 122.083 120.400 -0.066 0.000 3.134 17 D HA 0.081 4.721 4.640 0.001 0.000 0.248 17 D C 0.331 176.597 176.300 -0.056 0.000 1.273 17 D CA 0.199 54.167 54.000 -0.053 0.000 0.904 17 D CB 1.353 42.123 40.800 -0.050 0.000 1.089 17 D HN 0.120 nan 8.370 nan 0.000 0.478 18 S N 0.439 116.106 115.700 -0.054 0.000 4.207 18 S HA 0.151 4.622 4.470 0.001 0.000 0.177 18 S C 0.882 175.470 174.600 -0.020 0.000 0.981 18 S CA 0.348 58.519 58.200 -0.050 0.000 1.097 18 S CB 0.905 64.053 63.200 -0.087 0.000 1.525 18 S HN 0.285 nan 8.310 nan 0.000 0.686 19 K N -0.782 119.614 120.400 -0.006 0.000 3.040 19 K HA 0.205 4.526 4.320 0.001 0.000 0.238 19 K C -0.910 175.719 176.600 0.047 0.000 2.517 19 K CA 0.357 56.657 56.287 0.022 0.000 1.524 19 K CB -0.152 32.364 32.500 0.028 0.000 2.779 19 K HN 0.363 nan 8.250 nan 0.000 0.490 20 S N 0.737 116.483 115.700 0.076 0.000 2.554 20 S HA 0.492 4.963 4.470 0.001 0.000 0.278 20 S C -0.355 174.307 174.600 0.104 0.000 1.242 20 S CA -0.212 58.063 58.200 0.126 0.000 1.051 20 S CB 1.863 65.177 63.200 0.190 0.000 0.986 20 S HN 0.388 nan 8.310 nan 0.000 0.502 21 T N 1.372 115.946 114.554 0.033 0.000 2.762 21 T HA 0.644 4.994 4.350 0.001 0.000 0.301 21 T C -1.860 172.774 174.700 -0.110 0.000 1.299 21 T CA -0.598 61.356 62.100 -0.243 0.000 1.005 21 T CB 0.525 69.314 68.868 -0.132 0.000 1.377 21 T HN 0.573 nan 8.240 nan 0.000 0.504 22 W N 0.619 121.748 121.300 -0.285 0.000 2.894 22 W HA 0.828 5.488 4.660 0.000 0.000 0.345 22 W C -0.859 175.545 176.519 -0.192 0.000 1.152 22 W CA -0.891 56.316 57.345 -0.230 0.000 1.089 22 W CB 0.217 29.486 29.460 -0.318 0.000 1.454 22 W HN 0.509 nan 8.180 nan 0.000 0.589 23 V N 1.070 121.044 119.914 0.100 0.000 3.160 23 V HA 0.544 4.664 4.120 0.001 0.000 0.310 23 V C -0.874 175.209 176.094 -0.017 0.000 1.181 23 V CA -1.104 61.133 62.300 -0.104 0.000 1.047 23 V CB 2.386 33.966 31.823 -0.405 0.000 1.068 23 V HN 0.254 nan 8.190 nan 0.000 0.441 24 I N 1.991 122.491 120.570 -0.117 0.000 2.433 24 I HA 0.377 4.548 4.170 0.001 0.000 0.292 24 I C -0.091 175.926 176.117 -0.166 0.000 1.001 24 I CA -0.159 61.116 61.300 -0.042 0.000 1.119 24 I CB 1.799 39.771 38.000 -0.047 0.000 1.289 24 I HN 0.276 nan 8.210 nan 0.000 0.438 25 L N 6.744 127.966 121.223 -0.003 0.000 2.978 25 L HA 0.269 4.609 4.340 0.001 0.000 0.239 25 L C 0.583 177.597 176.870 0.240 0.000 1.293 25 L CA 0.477 55.351 54.840 0.056 0.000 1.085 25 L CB -1.776 40.404 42.059 0.202 0.000 1.432 25 L HN 0.794 nan 8.230 nan 0.000 0.512 26 H N -1.165 117.972 119.070 0.111 0.000 3.642 26 H HA -0.223 4.334 4.556 0.001 0.000 0.185 26 H C 0.743 176.210 175.328 0.232 0.000 0.992 26 H CA 1.332 57.460 56.048 0.132 0.000 1.216 26 H CB -0.930 28.896 29.762 0.107 0.000 1.055 26 H HN 0.634 nan 8.280 nan 0.000 0.351 27 H N -0.692 118.502 119.070 0.207 0.000 4.109 27 H HA 0.316 4.873 4.556 0.001 0.000 0.229 27 H C -0.547 174.906 175.328 0.207 0.000 1.151 27 H CA 0.115 56.274 56.048 0.186 0.000 1.210 27 H CB 0.416 30.276 29.762 0.163 0.000 3.352 27 H HN 0.271 nan 8.280 nan 0.000 0.593 28 K N 0.048 120.555 120.400 0.178 0.000 2.642 28 K HA 0.471 4.791 4.320 0.001 0.000 0.290 28 K C -1.376 175.367 176.600 0.238 0.000 1.006 28 K CA -0.553 55.851 56.287 0.195 0.000 0.869 28 K CB 2.817 35.508 32.500 0.319 0.000 1.499 28 K HN -0.034 nan 8.250 nan 0.000 0.403 29 V N 1.431 121.420 119.914 0.125 0.000 2.715 29 V HA 0.508 4.628 4.120 0.001 0.000 0.310 29 V C -1.393 174.685 176.094 -0.026 0.000 1.054 29 V CA -0.711 61.645 62.300 0.093 0.000 0.928 29 V CB 1.385 33.147 31.823 -0.103 0.000 1.007 29 V HN 0.619 nan 8.190 nan 0.000 0.437 30 Y N 1.508 121.761 120.300 -0.078 0.000 2.646 30 Y HA 0.292 4.842 4.550 -0.000 0.000 0.334 30 Y C 0.314 176.181 175.900 -0.055 0.000 1.004 30 Y CA -0.981 57.093 58.100 -0.044 0.000 1.301 30 Y CB 1.119 39.573 38.460 -0.009 0.000 1.093 30 Y HN 0.685 nan 8.280 nan 0.000 0.530 31 D N 4.684 124.994 120.400 -0.151 0.000 2.398 31 D HA 0.069 4.709 4.640 0.001 0.000 0.250 31 D C -0.252 176.161 176.300 0.189 0.000 1.287 31 D CA 0.311 54.242 54.000 -0.116 0.000 0.992 31 D CB 0.469 41.037 40.800 -0.388 0.000 1.071 31 D HN 0.576 nan 8.370 nan 0.000 0.514 32 L N 3.814 125.204 121.223 0.277 0.000 3.073 32 L HA 0.105 4.446 4.340 0.001 0.000 0.242 32 L C 2.159 179.217 176.870 0.313 0.000 1.317 32 L CA -0.288 54.753 54.840 0.336 0.000 1.081 32 L CB 0.483 42.639 42.059 0.162 0.000 1.456 32 L HN 0.227 nan 8.230 nan 0.000 0.525 33 T N -0.871 113.852 114.554 0.283 0.000 2.915 33 T HA -0.113 4.238 4.350 0.001 0.000 0.269 33 T C 1.910 176.745 174.700 0.225 0.000 1.071 33 T CA 1.498 63.735 62.100 0.228 0.000 1.132 33 T CB 0.087 69.079 68.868 0.206 0.000 0.878 33 T HN 0.233 nan 8.240 nan 0.000 0.479 34 K N -0.277 120.290 120.400 0.278 0.000 2.323 34 K HA 0.134 4.454 4.320 0.001 0.000 0.197 34 K C 1.714 178.490 176.600 0.294 0.000 1.043 34 K CA 0.176 56.613 56.287 0.249 0.000 0.997 34 K CB -0.334 32.307 32.500 0.236 0.000 0.807 34 K HN 0.429 nan 8.250 nan 0.000 0.497 35 F N 2.178 122.266 119.950 0.231 0.000 2.269 35 F HA -0.104 4.422 4.527 -0.000 0.000 0.301 35 F C 1.733 177.588 175.800 0.092 0.000 1.082 35 F CA 0.900 58.963 58.000 0.105 0.000 1.360 35 F CB -0.177 38.785 39.000 -0.064 0.000 1.041 35 F HN -0.122 nan 8.300 nan 0.000 0.512 36 L N -0.324 121.103 121.223 0.341 0.000 2.189 36 L HA -0.232 4.109 4.340 0.001 0.000 0.214 36 L C 1.463 178.395 176.870 0.104 0.000 1.097 36 L CA 1.793 56.769 54.840 0.228 0.000 0.764 36 L CB -0.521 41.633 42.059 0.159 0.000 0.900 36 L HN 0.205 nan 8.230 nan 0.000 0.436 37 E N -1.950 118.276 120.200 0.044 0.000 2.601 37 E HA -0.023 4.327 4.350 0.001 0.000 0.219 37 E C 1.602 178.127 176.600 -0.125 0.000 0.964 37 E CA -0.228 56.159 56.400 -0.021 0.000 1.050 37 E CB 0.454 30.158 29.700 0.007 0.000 1.068 37 E HN 0.164 nan 8.360 nan 0.000 0.496 38 E N 0.448 120.513 120.200 -0.225 0.000 2.170 38 E HA -0.024 4.327 4.350 0.001 0.000 0.191 38 E C -0.254 175.802 176.600 -0.905 0.000 0.981 38 E CA 0.982 57.111 56.400 -0.452 0.000 0.830 38 E CB 0.325 29.836 29.700 -0.315 0.000 0.775 38 E HN 0.316 nan 8.360 nan 0.000 0.470 39 H N -0.188 118.516 119.070 -0.610 0.000 2.808 39 H HA 0.239 4.796 4.556 0.001 0.000 0.268 39 H C -2.378 172.837 175.328 -0.188 0.000 1.306 39 H CA -1.604 54.169 56.048 -0.458 0.000 1.565 39 H CB 1.226 30.522 29.762 -0.777 0.000 1.632 39 H HN -0.029 nan 8.280 nan 0.000 0.525 40 P HA 0.192 nan 4.420 nan 0.000 0.280 40 P C 0.409 177.749 177.300 0.066 0.000 1.386 40 P CA 0.076 63.197 63.100 0.037 0.000 0.899 40 P CB 1.510 33.215 31.700 0.009 0.000 1.098 41 G N 2.392 111.250 108.800 0.097 0.000 3.157 41 G HA2 0.458 4.418 3.960 0.001 0.000 0.206 41 G HA3 0.458 4.418 3.960 0.001 0.000 0.206 41 G C 0.356 175.297 174.900 0.069 0.000 1.903 41 G CA -0.217 44.935 45.100 0.087 0.000 0.771 41 G HN 0.400 nan 8.290 nan 0.000 0.750 42 G N -0.551 108.290 108.800 0.069 0.000 4.547 42 G HA2 0.448 4.409 3.960 0.001 0.000 0.301 42 G HA3 0.448 4.409 3.960 0.001 0.000 0.301 42 G C 0.119 175.051 174.900 0.054 0.000 1.240 42 G CA 0.561 45.692 45.100 0.052 0.000 0.970 42 G HN 0.725 nan 8.290 nan 0.000 0.574 43 E N 0.451 120.692 120.200 0.068 0.000 2.791 43 E HA -0.260 4.091 4.350 0.001 0.000 0.271 43 E C 1.270 177.905 176.600 0.059 0.000 1.044 43 E CA 1.304 57.742 56.400 0.063 0.000 0.814 43 E CB -0.858 28.866 29.700 0.041 0.000 1.400 43 E HN 0.805 nan 8.360 nan 0.000 0.423 44 E N -1.130 119.115 120.200 0.076 0.000 2.474 44 E HA 0.113 4.463 4.350 0.001 0.000 0.195 44 E C 0.716 177.367 176.600 0.085 0.000 1.039 44 E CA 0.376 56.816 56.400 0.066 0.000 0.881 44 E CB 0.588 30.326 29.700 0.064 0.000 0.970 44 E HN 0.229 nan 8.360 nan 0.000 0.486 45 V N -0.815 119.170 119.914 0.118 0.000 2.617 45 V HA 0.298 4.419 4.120 0.001 0.000 0.298 45 V C 0.568 176.641 176.094 -0.036 0.000 1.048 45 V CA -1.102 61.266 62.300 0.115 0.000 0.964 45 V CB 1.241 33.243 31.823 0.299 0.000 1.004 45 V HN 0.207 nan 8.190 nan 0.000 0.466 46 L N 0.667 121.750 121.223 -0.233 0.000 4.001 46 L HA -0.161 4.179 4.340 0.001 0.000 0.413 46 L C 0.984 177.735 176.870 -0.198 0.000 1.185 46 L CA 1.770 56.401 54.840 -0.348 0.000 0.963 46 L CB -0.982 40.932 42.059 -0.242 0.000 1.976 46 L HN 1.049 nan 8.230 nan 0.000 0.939 47 R N -0.304 120.114 120.500 -0.137 0.000 2.481 47 R HA 0.272 4.612 4.340 0.001 0.000 0.396 47 R C -0.343 175.927 176.300 -0.050 0.000 0.950 47 R CA -0.095 55.957 56.100 -0.081 0.000 1.095 47 R CB 0.443 30.720 30.300 -0.038 0.000 1.472 47 R HN 0.287 nan 8.270 nan 0.000 0.628 48 E N 1.298 121.462 120.200 -0.059 0.000 2.400 48 E HA 0.253 4.604 4.350 0.001 0.000 0.232 48 E C -0.981 175.604 176.600 -0.023 0.000 0.988 48 E CA -0.182 56.211 56.400 -0.012 0.000 0.823 48 E CB 1.188 30.913 29.700 0.043 0.000 1.246 48 E HN 0.236 nan 8.360 nan 0.000 0.441 49 Q N 0.068 119.851 119.800 -0.028 0.000 2.340 49 Q HA 0.646 4.986 4.340 0.001 0.000 0.276 49 Q C -0.414 175.579 176.000 -0.012 0.000 1.048 49 Q CA -0.381 55.407 55.803 -0.025 0.000 0.832 49 Q CB 2.354 31.059 28.738 -0.055 0.000 1.373 49 Q HN 0.421 nan 8.270 nan 0.000 0.409 50 A N 0.887 123.707 122.820 0.000 0.000 1.608 50 A HA 0.220 4.541 4.320 0.001 0.000 0.188 50 A C 0.569 178.159 177.584 0.010 0.000 2.043 50 A CA 0.359 52.398 52.037 0.002 0.000 1.646 50 A CB -0.306 18.696 19.000 0.004 0.000 1.588 50 A HN 0.685 nan 8.150 nan 0.000 0.277 51 G N 0.531 109.342 108.800 0.019 0.000 2.985 51 G HA2 0.533 4.494 3.960 0.001 0.000 0.282 51 G HA3 0.533 4.494 3.960 0.001 0.000 0.282 51 G C 1.164 176.085 174.900 0.034 0.000 0.791 51 G CA 0.533 45.648 45.100 0.025 0.000 1.934 51 G HN 1.864 nan 8.290 nan 0.000 0.563 52 G N 1.945 110.760 108.800 0.025 0.000 2.249 52 G HA2 -0.222 3.738 3.960 0.001 0.000 0.273 52 G HA3 -0.222 3.738 3.960 0.001 0.000 0.273 52 G C 0.242 175.161 174.900 0.032 0.000 1.036 52 G CA 0.563 45.681 45.100 0.029 0.000 0.824 52 G HN 1.401 nan 8.290 nan 0.000 0.504 53 D N -2.170 118.240 120.400 0.016 0.000 3.729 53 D HA 0.259 4.899 4.640 0.001 0.000 0.242 53 D C 0.240 176.546 176.300 0.009 0.000 1.091 53 D CA 2.041 56.036 54.000 -0.009 0.000 1.096 53 D CB -1.089 39.695 40.800 -0.026 0.000 0.901 53 D HN 1.775 nan 8.370 nan 0.000 0.416 54 A N 2.324 125.169 122.820 0.042 0.000 2.455 54 A HA 0.788 5.108 4.320 0.001 0.000 0.300 54 A C 0.092 177.745 177.584 0.116 0.000 1.040 54 A CA -0.093 52.047 52.037 0.172 0.000 0.697 54 A CB 1.753 20.913 19.000 0.267 0.000 1.265 54 A HN 0.600 nan 8.150 nan 0.000 0.407 55 T N -0.361 114.292 114.554 0.164 0.000 3.250 55 T HA 0.402 4.752 4.350 0.001 0.000 0.391 55 T C 0.271 175.125 174.700 0.257 0.000 1.502 55 T CA -0.413 61.766 62.100 0.131 0.000 1.320 55 T CB 0.671 69.504 68.868 -0.058 0.000 1.102 55 T HN 0.634 nan 8.240 nan 0.000 0.610 56 E N 2.500 122.812 120.200 0.187 0.000 2.015 56 E HA -0.029 4.321 4.350 0.001 0.000 0.191 56 E C -0.094 176.544 176.600 0.063 0.000 0.991 56 E CA 0.894 57.359 56.400 0.109 0.000 0.802 56 E CB 0.116 29.844 29.700 0.045 0.000 0.759 56 E HN 0.549 nan 8.360 nan 0.000 0.447 57 N N -0.632 118.091 118.700 0.037 0.000 2.500 57 N HA 0.144 4.885 4.740 0.001 0.000 0.291 57 N C -1.142 174.327 175.510 -0.069 0.000 1.092 57 N CA -0.330 52.656 53.050 -0.106 0.000 0.890 57 N CB 1.058 39.483 38.487 -0.103 0.000 1.466 57 N HN 0.039 nan 8.380 nan 0.000 0.507 58 F N -0.816 119.055 119.950 -0.131 0.000 2.855 58 F HA 0.535 5.064 4.527 0.003 0.000 0.317 58 F C 0.229 175.939 175.800 -0.150 0.000 1.169 58 F CA -0.882 57.028 58.000 -0.151 0.000 1.299 58 F CB 0.255 39.118 39.000 -0.227 0.000 0.962 58 F HN 0.151 nan 8.300 nan 0.000 0.506 59 E N 2.973 122.946 120.200 -0.379 0.000 2.046 59 E HA 0.182 4.532 4.350 0.001 0.000 0.279 59 E C -0.218 176.352 176.600 -0.051 0.000 0.989 59 E CA -0.585 55.674 56.400 -0.235 0.000 0.798 59 E CB 0.378 29.884 29.700 -0.323 0.000 1.086 59 E HN 0.499 nan 8.360 nan 0.000 0.399 60 D N 1.964 122.406 120.400 0.070 0.000 2.273 60 D HA 0.065 4.706 4.640 0.001 0.000 0.247 60 D C -0.062 176.270 176.300 0.054 0.000 1.313 60 D CA -0.439 53.608 54.000 0.079 0.000 0.974 60 D CB 0.275 41.157 40.800 0.137 0.000 1.157 60 D HN 0.230 nan 8.370 nan 0.000 0.533 61 V N -2.476 117.478 119.914 0.066 0.000 3.166 61 V HA 0.630 4.750 4.120 0.001 0.000 0.317 61 V C 0.949 177.099 176.094 0.094 0.000 1.136 61 V CA 0.436 62.776 62.300 0.067 0.000 1.035 61 V CB 0.940 32.789 31.823 0.043 0.000 1.110 61 V HN 1.025 nan 8.190 nan 0.000 0.450 62 G N 1.195 110.051 108.800 0.093 0.000 2.481 62 G HA2 -0.175 3.785 3.960 0.001 0.000 0.200 62 G HA3 -0.175 3.785 3.960 0.001 0.000 0.200 62 G C 0.436 175.396 174.900 0.100 0.000 1.012 62 G CA 0.204 45.354 45.100 0.083 0.000 0.676 62 G HN 0.987 nan 8.290 nan 0.000 0.488 63 H N 1.718 120.836 119.070 0.079 0.000 3.092 63 H HA 0.437 4.993 4.556 -0.000 0.000 0.263 63 H C 0.747 176.110 175.328 0.058 0.000 1.611 63 H CA 1.158 57.258 56.048 0.087 0.000 1.457 63 H CB -0.307 29.575 29.762 0.200 0.000 1.731 63 H HN 0.529 nan 8.280 nan 0.000 0.532 64 S N 3.574 119.218 115.700 -0.093 0.000 3.681 64 S HA -0.237 4.233 4.470 0.001 0.000 0.473 64 S C 0.578 175.190 174.600 0.020 0.000 0.830 64 S CA 1.192 59.364 58.200 -0.047 0.000 1.355 64 S CB -1.780 61.393 63.200 -0.045 0.000 0.892 64 S HN 1.346 nan 8.310 nan 0.000 0.649 65 T N 0.304 114.868 114.554 0.016 0.000 0.541 65 T HA -0.272 4.079 4.350 0.001 0.000 0.774 65 T C -0.423 174.301 174.700 0.040 0.000 0.992 65 T CA 1.211 63.325 62.100 0.024 0.000 4.077 65 T CB -1.355 67.522 68.868 0.016 0.000 2.303 65 T HN 1.757 nan 8.240 nan 0.000 0.398 66 D N 1.733 122.150 120.400 0.028 0.000 2.380 66 D HA 0.530 5.171 4.640 0.001 0.000 0.270 66 D C 0.778 177.096 176.300 0.029 0.000 1.363 66 D CA 0.247 54.262 54.000 0.024 0.000 1.057 66 D CB -0.254 40.553 40.800 0.011 0.000 1.096 66 D HN 1.027 nan 8.370 nan 0.000 0.524 67 A N 3.361 126.208 122.820 0.047 0.000 2.256 67 A HA 0.521 4.842 4.320 0.001 0.000 0.276 67 A C 0.850 178.441 177.584 0.012 0.000 1.259 67 A CA -0.663 51.408 52.037 0.055 0.000 0.813 67 A CB 0.336 19.402 19.000 0.110 0.000 1.200 67 A HN 0.706 nan 8.150 nan 0.000 0.506 68 R N -0.638 119.868 120.500 0.010 0.000 2.607 68 R HA 0.587 4.927 4.340 0.001 0.000 0.261 68 R C -0.572 175.698 176.300 -0.051 0.000 1.051 68 R CA -0.636 55.455 56.100 -0.015 0.000 1.110 68 R CB 0.388 30.692 30.300 0.006 0.000 1.158 68 R HN 0.559 nan 8.270 nan 0.000 0.543 69 E N 1.053 121.208 120.200 -0.075 0.000 2.417 69 E HA 0.014 4.365 4.350 0.001 0.000 0.261 69 E C -0.415 176.154 176.600 -0.051 0.000 1.000 69 E CA -0.320 55.999 56.400 -0.134 0.000 0.919 69 E CB 0.520 30.132 29.700 -0.147 0.000 0.955 69 E HN 0.481 nan 8.360 nan 0.000 0.455 70 L N 2.468 123.663 121.223 -0.047 0.000 2.934 70 L HA 0.264 4.604 4.340 0.001 0.000 0.233 70 L C 0.233 177.258 176.870 0.258 0.000 1.358 70 L CA -0.391 54.530 54.840 0.134 0.000 1.233 70 L CB -0.694 41.505 42.059 0.234 0.000 1.594 70 L HN 0.284 nan 8.230 nan 0.000 0.439 71 S N -0.590 115.230 115.700 0.199 0.000 3.869 71 S HA 0.518 4.988 4.470 0.001 0.000 0.241 71 S C 0.689 175.430 174.600 0.235 0.000 1.363 71 S CA -0.316 58.103 58.200 0.365 0.000 0.894 71 S CB 0.424 63.823 63.200 0.330 0.000 1.519 71 S HN 0.659 nan 8.310 nan 0.000 0.470 72 K N 1.179 121.703 120.400 0.208 0.000 2.256 72 K HA -0.002 4.318 4.320 0.001 0.000 0.130 72 K C 0.898 177.503 176.600 0.008 0.000 2.157 72 K CA 0.928 57.254 56.287 0.064 0.000 1.240 72 K CB -0.551 31.984 32.500 0.058 0.000 2.378 72 K HN 0.471 nan 8.250 nan 0.000 0.491 73 T N -0.237 114.340 114.554 0.038 0.000 3.235 73 T HA 0.241 4.592 4.350 0.001 0.000 0.251 73 T C 0.126 174.438 174.700 -0.646 0.000 1.060 73 T CA 0.233 62.166 62.100 -0.277 0.000 0.949 73 T CB -0.278 68.384 68.868 -0.343 0.000 1.020 73 T HN 0.221 nan 8.240 nan 0.000 0.564 74 Y N 0.109 120.437 120.300 0.047 0.000 2.830 74 Y HA 0.477 5.027 4.550 -0.000 0.000 0.255 74 Y C 0.189 176.024 175.900 -0.109 0.000 1.130 74 Y CA -1.345 56.797 58.100 0.069 0.000 1.217 74 Y CB 0.248 38.866 38.460 0.264 0.000 1.296 74 Y HN 0.213 nan 8.280 nan 0.000 0.571 75 I N 1.311 121.775 120.570 -0.176 0.000 2.488 75 I HA 0.299 4.469 4.170 0.001 0.000 0.299 75 I C 0.986 176.925 176.117 -0.297 0.000 0.984 75 I CA -0.589 60.451 61.300 -0.433 0.000 1.250 75 I CB 1.710 39.389 38.000 -0.535 0.000 1.389 75 I HN 0.084 nan 8.210 nan 0.000 0.488 76 I N 0.449 120.820 120.570 -0.333 0.000 3.718 76 I HA 0.577 4.747 4.170 0.001 0.000 0.297 76 I C 0.969 177.036 176.117 -0.084 0.000 1.220 76 I CA 0.012 61.150 61.300 -0.271 0.000 1.381 76 I CB 0.194 37.866 38.000 -0.546 0.000 1.238 76 I HN 0.659 nan 8.210 nan 0.000 0.448 77 G N 0.407 109.201 108.800 -0.011 0.000 2.588 77 G HA2 0.496 4.457 3.960 0.001 0.000 0.281 77 G HA3 0.496 4.457 3.960 0.001 0.000 0.281 77 G C -1.606 173.287 174.900 -0.010 0.000 1.223 77 G CA -0.436 44.671 45.100 0.011 0.000 0.871 77 G HN 0.105 nan 8.290 nan 0.000 0.492 78 E N -1.157 118.968 120.200 -0.124 0.000 2.412 78 E HA 0.548 4.898 4.350 0.001 0.000 0.255 78 E C -1.055 175.654 176.600 0.181 0.000 0.933 78 E CA -0.932 55.467 56.400 -0.001 0.000 0.823 78 E CB 2.150 31.854 29.700 0.007 0.000 1.352 78 E HN 0.203 nan 8.360 nan 0.000 0.406 79 L N 2.013 123.293 121.223 0.096 0.000 2.312 79 L HA 0.179 4.519 4.340 0.001 0.000 0.281 79 L C 0.078 177.044 176.870 0.160 0.000 1.070 79 L CA -0.105 54.817 54.840 0.137 0.000 0.805 79 L CB 0.754 42.809 42.059 -0.007 0.000 1.174 79 L HN 0.630 nan 8.230 nan 0.000 0.434 80 H N 6.468 125.598 119.070 0.099 0.000 3.038 80 H HA 0.013 4.570 4.556 0.001 0.000 0.338 80 H C -1.576 173.669 175.328 -0.138 0.000 1.041 80 H CA -0.604 55.404 56.048 -0.067 0.000 1.394 80 H CB 1.348 31.112 29.762 0.004 0.000 1.357 80 H HN 0.407 nan 8.280 nan 0.000 0.600 81 P HA -0.092 nan 4.420 nan 0.000 0.225 81 P C 0.965 178.158 177.300 -0.178 0.000 1.156 81 P CA 0.892 63.782 63.100 -0.349 0.000 0.787 81 P CB 0.253 31.691 31.700 -0.438 0.000 0.802 82 D N 0.069 120.394 120.400 -0.125 0.000 2.263 82 D HA -0.144 4.497 4.640 0.001 0.000 0.208 82 D C 1.255 177.618 176.300 0.104 0.000 0.971 82 D CA 1.111 55.177 54.000 0.109 0.000 0.867 82 D CB -0.225 40.793 40.800 0.364 0.000 0.929 82 D HN 0.066 nan 8.370 nan 0.000 0.492 83 D N -0.894 119.574 120.400 0.113 0.000 2.392 83 D HA -0.018 4.622 4.640 0.001 0.000 0.206 83 D C 0.782 177.124 176.300 0.070 0.000 1.046 83 D CA -0.150 53.903 54.000 0.088 0.000 0.865 83 D CB 0.199 41.061 40.800 0.104 0.000 0.969 83 D HN 0.049 nan 8.370 nan 0.000 0.509 84 R N 2.279 122.815 120.500 0.060 0.000 2.585 84 R HA 0.012 4.353 4.340 0.001 0.000 0.275 84 R C 0.066 176.407 176.300 0.068 0.000 1.018 84 R CA 0.203 56.355 56.100 0.088 0.000 1.072 84 R CB 0.337 30.702 30.300 0.108 0.000 0.953 84 R HN -0.048 nan 8.270 nan 0.000 0.419 85 S N 4.167 119.913 115.700 0.076 0.000 4.087 85 S HA 0.234 4.704 4.470 0.001 0.000 0.213 85 S C 0.235 174.860 174.600 0.041 0.000 1.415 85 S CA -0.418 57.814 58.200 0.053 0.000 0.893 85 S CB 0.177 63.410 63.200 0.055 0.000 1.529 85 S HN 0.596 nan 8.310 nan 0.000 0.457 86 K N 1.343 121.762 120.400 0.030 0.000 2.887 86 K HA 0.322 4.642 4.320 0.001 0.000 0.165 86 K C -0.221 176.382 176.600 0.006 0.000 1.121 86 K CA 0.117 56.414 56.287 0.016 0.000 1.128 86 K CB 0.282 32.791 32.500 0.014 0.000 0.763 86 K HN 0.477 nan 8.250 nan 0.000 0.422 87 I N -1.089 119.485 120.570 0.007 0.000 3.674 87 I HA 0.146 4.316 4.170 0.001 0.000 0.248 87 I C 1.853 177.971 176.117 0.002 0.000 1.134 87 I CA 0.417 61.716 61.300 -0.000 0.000 1.519 87 I CB -0.013 37.985 38.000 -0.003 0.000 1.598 87 I HN 0.054 nan 8.210 nan 0.000 0.442 88 A N 1.748 124.572 122.820 0.006 0.000 1.922 88 A HA 0.140 4.460 4.320 0.001 0.000 0.216 88 A C 0.927 178.515 177.584 0.008 0.000 1.370 88 A CA 0.723 52.764 52.037 0.007 0.000 0.627 88 A CB -0.143 18.862 19.000 0.009 0.000 1.060 88 A HN 0.298 nan 8.150 nan 0.000 0.487 89 K N -0.585 119.822 120.400 0.011 0.000 2.238 89 K HA 0.484 4.804 4.320 0.001 0.000 0.239 89 K C -2.676 173.933 176.600 0.014 0.000 0.987 89 K CA -1.467 54.827 56.287 0.011 0.000 0.857 89 K CB 1.226 33.733 32.500 0.012 0.000 1.154 89 K HN 0.084 nan 8.250 nan 0.000 0.439 90 P HA 0.095 nan 4.420 nan 0.000 0.214 90 P C -0.253 177.060 177.300 0.021 0.000 1.163 90 P CA 0.275 63.385 63.100 0.016 0.000 0.881 90 P CB 0.429 32.135 31.700 0.011 0.000 0.775 91 S N -2.078 113.633 115.700 0.019 0.000 2.595 91 S HA 0.431 4.902 4.470 0.001 0.000 0.270 91 S C -1.733 172.877 174.600 0.017 0.000 1.145 91 S CA -0.618 57.595 58.200 0.022 0.000 0.825 91 S CB 1.751 64.965 63.200 0.024 0.000 1.107 91 S HN 0.177 nan 8.310 nan 0.000 0.461 92 E N 1.316 121.527 120.200 0.018 0.000 2.716 92 E HA 0.198 4.548 4.350 0.001 0.000 0.379 92 E C -1.238 175.370 176.600 0.014 0.000 0.969 92 E CA -0.065 56.343 56.400 0.014 0.000 0.735 92 E CB 0.298 30.006 29.700 0.012 0.000 1.498 92 E HN 0.713 nan 8.360 nan 0.000 0.395 93 T N 1.458 116.020 114.554 0.013 0.000 3.442 93 T HA 0.342 4.693 4.350 0.001 0.000 0.295 93 T C 0.431 175.137 174.700 0.010 0.000 1.007 93 T CA -0.350 61.757 62.100 0.012 0.000 0.962 93 T CB -0.664 68.212 68.868 0.015 0.000 1.187 93 T HN 0.315 nan 8.240 nan 0.000 0.490 94 L N 0.000 121.228 121.223 0.009 0.000 2.949 94 L HA 0.000 4.340 4.340 0.001 0.000 0.249 94 L CA 0.000 54.844 54.840 0.007 0.000 0.813 94 L CB 0.000 42.063 42.059 0.006 0.000 0.961 94 L HN 0.000 nan 8.230 nan 0.000 0.502