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 1ibz_1_D DATA FIRST_RESID 1 DATA SEQUENCE EHNFNVVINA YDTTIPELNV EGVTVKNIRA FNVLNEPETL VVKKGDAVKV DATA SEQUENCE VVENKSPISE GFSIDAFGVQ EVIKAGETKT ISFTADKAGA FTIWCQLHPK DATA SEQUENCE NIHLPGTLNV VE 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 0.000 176.767 176.600 0.279 0.000 1.382 1 E CA 0.000 56.488 56.400 0.146 0.000 0.976 1 E CB 0.000 29.724 29.700 0.040 0.000 0.812 2 H N 1.321 120.322 119.070 -0.116 0.000 2.845 2 H HA 0.182 4.739 4.556 0.001 0.000 0.209 2 H C -0.966 174.218 175.328 -0.241 0.000 1.022 2 H CA -0.481 55.478 56.048 -0.148 0.000 0.774 2 H CB -0.952 28.741 29.762 -0.115 0.000 2.173 2 H HN 0.394 nan 8.280 nan 0.000 0.598 3 N N 0.451 118.763 118.700 -0.647 0.000 3.124 3 N HA 0.424 5.164 4.740 0.001 0.000 0.350 3 N C -0.608 174.539 175.510 -0.605 0.000 1.411 3 N CA -0.428 52.208 53.050 -0.690 0.000 0.729 3 N CB 0.728 38.886 38.487 -0.549 0.000 1.379 3 N HN -0.118 nan 8.380 nan 0.000 0.599 4 F N 0.747 120.614 119.950 -0.137 0.000 2.399 4 F HA 0.399 4.927 4.527 0.001 0.000 0.334 4 F C 0.518 176.277 175.800 -0.068 0.000 1.097 4 F CA -0.487 57.469 58.000 -0.072 0.000 1.076 4 F CB 0.708 39.685 39.000 -0.039 0.000 1.162 4 F HN -0.013 nan 8.300 nan 0.000 0.495 5 N N 2.064 120.854 118.700 0.151 0.000 2.448 5 N HA 0.452 5.193 4.740 0.001 0.000 0.279 5 N C -1.585 173.980 175.510 0.092 0.000 1.025 5 N CA -0.266 52.827 53.050 0.072 0.000 0.898 5 N CB 2.507 41.015 38.487 0.035 0.000 1.303 5 N HN 0.227 nan 8.380 nan 0.000 0.495 6 V N 2.300 122.251 119.914 0.061 0.000 2.487 6 V HA 0.424 4.544 4.120 0.001 0.000 0.298 6 V C -0.003 176.125 176.094 0.056 0.000 1.028 6 V CA -0.762 61.586 62.300 0.079 0.000 0.860 6 V CB 2.209 34.095 31.823 0.105 0.000 0.991 6 V HN 0.270 nan 8.190 nan 0.000 0.427 7 V N 6.101 126.057 119.914 0.070 0.000 2.435 7 V HA 0.501 4.622 4.120 0.001 0.000 0.290 7 V C -0.097 176.039 176.094 0.069 0.000 1.030 7 V CA -0.467 61.864 62.300 0.052 0.000 0.881 7 V CB 1.821 33.668 31.823 0.041 0.000 0.983 7 V HN 0.661 nan 8.190 nan 0.000 0.445 8 I N 5.265 125.866 120.570 0.052 0.000 2.315 8 I HA 0.417 4.587 4.170 0.001 0.000 0.291 8 I C -0.141 175.950 176.117 -0.044 0.000 1.006 8 I CA -0.194 61.131 61.300 0.041 0.000 1.265 8 I CB 0.879 38.929 38.000 0.084 0.000 1.387 8 I HN 0.584 nan 8.210 nan 0.000 0.475 9 N N 4.711 123.356 118.700 -0.092 0.000 2.269 9 N HA 0.634 5.374 4.740 0.001 0.000 0.304 9 N C -0.920 174.326 175.510 -0.440 0.000 1.072 9 N CA -0.510 52.380 53.050 -0.267 0.000 0.802 9 N CB 2.588 40.899 38.487 -0.293 0.000 1.348 9 N HN 0.608 nan 8.380 nan 0.000 0.484 10 A N 1.808 124.291 122.820 -0.562 0.000 2.305 10 A HA 0.668 4.989 4.320 0.001 0.000 0.322 10 A C -1.467 175.611 177.584 -0.844 0.000 1.187 10 A CA -0.361 51.333 52.037 -0.572 0.000 0.825 10 A CB 0.271 19.078 19.000 -0.321 0.000 1.164 10 A HN 0.625 nan 8.150 nan 0.000 0.498 11 Y N 0.880 120.882 120.300 -0.495 0.000 2.338 11 Y HA 0.384 4.934 4.550 0.000 0.000 0.333 11 Y C -0.275 175.346 175.900 -0.466 0.000 0.968 11 Y CA -0.689 57.197 58.100 -0.356 0.000 1.123 11 Y CB 2.202 40.518 38.460 -0.240 0.000 1.165 11 Y HN 0.640 nan 8.280 nan 0.000 0.452 12 D N 2.984 123.358 120.400 -0.044 0.000 2.458 12 D HA 0.219 4.859 4.640 0.001 0.000 0.258 12 D C -0.951 175.431 176.300 0.136 0.000 1.134 12 D CA -0.156 53.948 54.000 0.174 0.000 0.915 12 D CB 0.859 41.853 40.800 0.322 0.000 1.028 12 D HN 0.468 nan 8.370 nan 0.000 0.508 13 T N 2.218 116.840 114.554 0.113 0.000 2.749 13 T HA 0.470 4.820 4.350 0.001 0.000 0.287 13 T C -0.074 174.671 174.700 0.075 0.000 0.970 13 T CA -0.339 61.808 62.100 0.079 0.000 0.980 13 T CB 1.382 70.278 68.868 0.046 0.000 0.924 13 T HN 0.108 nan 8.240 nan 0.000 0.456 14 T N 4.130 118.720 114.554 0.060 0.000 2.949 14 T HA 0.523 4.873 4.350 0.001 0.000 0.300 14 T C -0.359 174.362 174.700 0.034 0.000 0.988 14 T CA -0.506 61.624 62.100 0.049 0.000 0.993 14 T CB 0.385 69.283 68.868 0.050 0.000 0.984 14 T HN 0.500 nan 8.240 nan 0.000 0.442 15 I N 4.944 125.530 120.570 0.027 0.000 2.641 15 I HA 0.250 4.420 4.170 0.001 0.000 0.275 15 I C -2.121 174.006 176.117 0.016 0.000 1.129 15 I CA -2.281 59.031 61.300 0.020 0.000 1.094 15 I CB 2.356 40.366 38.000 0.016 0.000 1.232 15 I HN 0.304 nan 8.210 nan 0.000 0.503 16 P HA -0.121 nan 4.420 nan 0.000 0.215 16 P C 0.100 177.406 177.300 0.010 0.000 1.153 16 P CA 1.397 64.505 63.100 0.013 0.000 0.853 16 P CB 0.380 32.087 31.700 0.012 0.000 0.788 17 E N -1.329 118.877 120.200 0.009 0.000 2.354 17 E HA 0.516 4.866 4.350 0.001 0.000 0.283 17 E C -1.987 174.617 176.600 0.007 0.000 0.938 17 E CA -0.752 55.653 56.400 0.007 0.000 0.777 17 E CB 1.190 30.894 29.700 0.006 0.000 1.222 17 E HN -0.119 nan 8.360 nan 0.000 0.423 18 L N 3.750 124.976 121.223 0.006 0.000 2.549 18 L HA 0.558 4.899 4.340 0.001 0.000 0.259 18 L C -2.124 174.748 176.870 0.004 0.000 0.934 18 L CA -0.663 54.180 54.840 0.005 0.000 0.865 18 L CB 1.996 44.058 42.059 0.005 0.000 1.352 18 L HN 0.523 nan 8.230 nan 0.000 0.410 19 N N 4.056 122.758 118.700 0.003 0.000 2.443 19 N HA 0.536 5.276 4.740 0.001 0.000 0.269 19 N C -1.981 173.531 175.510 0.002 0.000 0.985 19 N CA -0.161 52.891 53.050 0.002 0.000 0.921 19 N CB 2.154 40.642 38.487 0.002 0.000 1.195 19 N HN 0.454 nan 8.380 nan 0.000 0.492 20 V N 3.056 122.970 119.914 0.001 0.000 2.656 20 V HA 0.281 4.401 4.120 0.001 0.000 0.307 20 V C 0.569 176.663 176.094 0.000 0.000 1.051 20 V CA -0.666 61.635 62.300 0.001 0.000 0.893 20 V CB 1.475 33.298 31.823 -0.000 0.000 0.999 20 V HN 0.846 nan 8.190 nan 0.000 0.426 21 E N 3.366 123.566 120.200 0.000 0.000 2.328 21 E HA -0.296 4.055 4.350 0.001 0.000 0.233 21 E C 1.171 177.771 176.600 0.000 0.000 1.219 21 E CA 0.907 57.307 56.400 0.000 0.000 0.717 21 E CB -1.062 28.637 29.700 -0.001 0.000 1.210 21 E HN 1.615 nan 8.360 nan 0.000 0.381 22 G N -1.757 107.043 108.800 0.000 0.000 2.212 22 G HA2 -0.339 3.622 3.960 0.001 0.000 0.266 22 G HA3 -0.339 3.622 3.960 0.001 0.000 0.266 22 G C 0.262 175.162 174.900 0.000 0.000 0.978 22 G CA 0.264 45.364 45.100 0.001 0.000 0.632 22 G HN 0.516 nan 8.290 nan 0.000 0.537 23 V N 1.517 121.431 119.914 0.000 0.000 2.427 23 V HA 0.631 4.752 4.120 0.001 0.000 0.286 23 V C 0.472 176.566 176.094 0.000 0.000 1.034 23 V CA -0.084 62.215 62.300 -0.000 0.000 0.893 23 V CB 1.721 33.544 31.823 -0.001 0.000 0.982 23 V HN 0.245 nan 8.190 nan 0.000 0.452 24 T N 4.828 119.383 114.554 0.001 0.000 2.767 24 T HA 0.577 4.927 4.350 0.001 0.000 0.284 24 T C -0.281 174.420 174.700 0.002 0.000 0.973 24 T CA -0.348 61.753 62.100 0.002 0.000 0.996 24 T CB 1.350 70.220 68.868 0.002 0.000 0.927 24 T HN 0.704 nan 8.240 nan 0.000 0.456 25 V N 1.648 121.563 119.914 0.002 0.000 2.604 25 V HA 0.880 5.001 4.120 0.001 0.000 0.305 25 V C -0.803 175.294 176.094 0.004 0.000 1.043 25 V CA -1.177 61.124 62.300 0.002 0.000 0.888 25 V CB 1.578 33.401 31.823 0.001 0.000 0.995 25 V HN 0.934 nan 8.190 nan 0.000 0.429 26 K N 2.129 122.532 120.400 0.005 0.000 2.509 26 K HA 0.629 4.949 4.320 0.001 0.000 0.266 26 K C -0.421 176.184 176.600 0.008 0.000 0.987 26 K CA -0.998 55.293 56.287 0.007 0.000 0.868 26 K CB 1.257 33.760 32.500 0.006 0.000 1.421 26 K HN 0.501 nan 8.250 nan 0.000 0.444 27 N N 0.384 119.090 118.700 0.010 0.000 2.727 27 N HA -0.186 4.555 4.740 0.001 0.000 0.249 27 N C -0.885 174.634 175.510 0.015 0.000 1.048 27 N CA 0.817 53.875 53.050 0.012 0.000 0.714 27 N CB -1.333 37.160 38.487 0.010 0.000 0.959 27 N HN 0.575 nan 8.380 nan 0.000 0.544 28 I N 0.345 120.924 120.570 0.016 0.000 2.365 28 I HA 0.276 4.446 4.170 0.001 0.000 0.291 28 I C 0.834 176.967 176.117 0.027 0.000 1.004 28 I CA -0.397 60.914 61.300 0.018 0.000 1.311 28 I CB 1.233 39.241 38.000 0.014 0.000 1.401 28 I HN -0.022 nan 8.210 nan 0.000 0.491 29 R N 5.941 126.461 120.500 0.034 0.000 2.605 29 R HA 0.708 5.049 4.340 0.001 0.000 0.291 29 R C -2.068 174.271 176.300 0.065 0.000 1.226 29 R CA -0.604 55.526 56.100 0.051 0.000 0.981 29 R CB 1.281 31.609 30.300 0.046 0.000 1.215 29 R HN 0.683 nan 8.270 nan 0.000 0.428 30 A N 4.579 127.447 122.820 0.081 0.000 2.408 30 A HA 0.691 5.011 4.320 0.001 0.000 0.295 30 A C -1.913 175.753 177.584 0.136 0.000 1.040 30 A CA -0.617 51.475 52.037 0.091 0.000 0.707 30 A CB 0.836 19.860 19.000 0.039 0.000 1.235 30 A HN 0.564 nan 8.150 nan 0.000 0.418 31 F N 3.762 123.733 119.950 0.034 0.000 2.449 31 F HA 0.645 5.172 4.527 0.001 0.000 0.342 31 F C -0.490 175.337 175.800 0.045 0.000 1.127 31 F CA -0.300 57.723 58.000 0.038 0.000 0.975 31 F CB 1.276 40.284 39.000 0.013 0.000 1.146 31 F HN 0.632 nan 8.300 nan 0.000 0.444 32 N N 3.788 122.198 118.700 -0.484 0.000 2.610 32 N HA 0.554 5.294 4.740 0.001 0.000 0.264 32 N C -1.924 173.388 175.510 -0.331 0.000 1.348 32 N CA -0.553 52.359 53.050 -0.229 0.000 0.819 32 N CB 2.698 41.152 38.487 -0.055 0.000 1.521 32 N HN 0.271 nan 8.380 nan 0.000 0.497 33 V N 1.691 121.491 119.914 -0.190 0.000 2.540 33 V HA 0.598 4.718 4.120 0.001 0.000 0.302 33 V C -0.383 175.581 176.094 -0.217 0.000 1.035 33 V CA -0.621 61.497 62.300 -0.304 0.000 0.873 33 V CB 1.936 33.452 31.823 -0.512 0.000 0.992 33 V HN 0.416 nan 8.190 nan 0.000 0.428 34 L N 3.276 124.450 121.223 -0.083 0.000 2.370 34 L HA 0.639 4.979 4.340 0.001 0.000 0.266 34 L C -0.761 176.171 176.870 0.103 0.000 1.002 34 L CA -0.863 54.017 54.840 0.067 0.000 0.818 34 L CB 2.434 44.577 42.059 0.141 0.000 1.325 34 L HN 0.488 nan 8.230 nan 0.000 0.418 35 N N 1.237 120.051 118.700 0.190 0.000 2.438 35 N HA 0.369 5.110 4.740 0.001 0.000 0.282 35 N C -1.161 174.443 175.510 0.157 0.000 1.037 35 N CA -0.351 52.828 53.050 0.216 0.000 0.942 35 N CB 1.284 39.937 38.487 0.277 0.000 1.136 35 N HN 0.501 nan 8.380 nan 0.000 0.481 36 E N 2.409 122.691 120.200 0.138 0.000 2.220 36 E HA 0.289 4.639 4.350 0.001 0.000 0.256 36 E C -2.385 174.279 176.600 0.107 0.000 0.881 36 E CA -1.672 54.795 56.400 0.111 0.000 0.766 36 E CB 2.182 31.944 29.700 0.103 0.000 1.187 36 E HN 0.414 nan 8.360 nan 0.000 0.419 37 P HA 0.032 nan 4.420 nan 0.000 0.276 37 P C -0.110 177.255 177.300 0.109 0.000 1.252 37 P CA -0.162 62.996 63.100 0.097 0.000 0.802 37 P CB 1.056 32.812 31.700 0.092 0.000 1.035 38 E N -0.680 119.575 120.200 0.092 0.000 2.452 38 E HA 0.082 4.432 4.350 0.001 0.000 0.197 38 E C -0.295 176.346 176.600 0.069 0.000 1.022 38 E CA 0.152 56.610 56.400 0.096 0.000 0.890 38 E CB -0.119 29.632 29.700 0.086 0.000 0.918 38 E HN 0.214 nan 8.360 nan 0.000 0.496 39 T N 1.904 116.488 114.554 0.050 0.000 2.807 39 T HA 0.510 4.861 4.350 0.001 0.000 0.279 39 T C -0.622 174.069 174.700 -0.015 0.000 0.993 39 T CA -0.580 61.535 62.100 0.026 0.000 0.970 39 T CB 1.414 70.299 68.868 0.027 0.000 0.950 39 T HN 0.080 nan 8.240 nan 0.000 0.441 40 L N 3.304 124.487 121.223 -0.067 0.000 2.349 40 L HA 0.657 4.997 4.340 0.001 0.000 0.278 40 L C -0.772 176.013 176.870 -0.142 0.000 0.996 40 L CA -1.142 53.548 54.840 -0.251 0.000 0.825 40 L CB 1.869 43.654 42.059 -0.455 0.000 1.243 40 L HN 0.331 nan 8.230 nan 0.000 0.412 41 V N 4.284 124.150 119.914 -0.081 0.000 2.384 41 V HA 0.581 4.702 4.120 0.001 0.000 0.287 41 V C 0.096 176.244 176.094 0.090 0.000 1.020 41 V CA -0.582 61.735 62.300 0.029 0.000 0.850 41 V CB 1.915 33.776 31.823 0.063 0.000 0.987 41 V HN 0.566 nan 8.190 nan 0.000 0.436 42 V N 2.079 122.046 119.914 0.087 0.000 3.158 42 V HA 0.727 4.848 4.120 0.001 0.000 0.311 42 V C -0.616 175.534 176.094 0.093 0.000 1.181 42 V CA -1.187 61.184 62.300 0.117 0.000 1.054 42 V CB 2.167 34.040 31.823 0.083 0.000 1.085 42 V HN 0.747 nan 8.190 nan 0.000 0.446 43 K N 1.160 121.606 120.400 0.076 0.000 2.138 43 K HA 0.420 4.740 4.320 0.001 0.000 0.263 43 K C -0.125 176.510 176.600 0.058 0.000 0.965 43 K CA -0.735 55.592 56.287 0.066 0.000 0.868 43 K CB 1.479 34.009 32.500 0.051 0.000 1.083 43 K HN 0.873 nan 8.250 nan 0.000 0.443 44 K N 2.121 122.568 120.400 0.078 0.000 2.511 44 K HA -0.063 4.258 4.320 0.001 0.000 0.280 44 K C 0.502 177.133 176.600 0.052 0.000 1.008 44 K CA 1.621 57.959 56.287 0.086 0.000 1.050 44 K CB -0.013 32.550 32.500 0.106 0.000 0.889 44 K HN 0.876 nan 8.250 nan 0.000 0.484 45 G N 3.195 112.017 108.800 0.037 0.000 2.232 45 G HA2 -0.205 3.756 3.960 0.001 0.000 0.226 45 G HA3 -0.205 3.756 3.960 0.001 0.000 0.226 45 G C -0.383 174.507 174.900 -0.016 0.000 0.996 45 G CA 0.055 45.166 45.100 0.018 0.000 0.626 45 G HN 0.718 nan 8.290 nan 0.000 0.509 46 D N 1.364 121.745 120.400 -0.032 0.000 2.443 46 D HA 0.518 5.158 4.640 0.001 0.000 0.239 46 D C 0.694 176.916 176.300 -0.129 0.000 1.136 46 D CA 1.033 54.997 54.000 -0.061 0.000 0.879 46 D CB 1.204 41.978 40.800 -0.044 0.000 1.195 46 D HN 0.779 nan 8.370 nan 0.000 0.443 47 A N 2.336 125.081 122.820 -0.124 0.000 2.279 47 A HA 0.443 4.763 4.320 0.001 0.000 0.306 47 A C -0.167 177.273 177.584 -0.239 0.000 1.300 47 A CA -0.647 51.287 52.037 -0.171 0.000 0.925 47 A CB 0.337 19.277 19.000 -0.100 0.000 1.152 47 A HN 0.326 nan 8.150 nan 0.000 0.544 48 V N 3.088 122.727 119.914 -0.458 0.000 2.481 48 V HA 0.374 4.495 4.120 0.001 0.000 0.286 48 V C 0.235 176.107 176.094 -0.370 0.000 1.042 48 V CA -0.364 61.649 62.300 -0.479 0.000 0.928 48 V CB 1.336 32.601 31.823 -0.930 0.000 0.986 48 V HN 0.844 nan 8.190 nan 0.000 0.462 49 K N 3.161 123.474 120.400 -0.145 0.000 2.535 49 K HA 0.624 4.944 4.320 0.001 0.000 0.253 49 K C -1.522 175.092 176.600 0.024 0.000 0.953 49 K CA -0.443 55.791 56.287 -0.089 0.000 0.863 49 K CB 2.108 34.529 32.500 -0.132 0.000 1.111 49 K HN 0.492 nan 8.250 nan 0.000 0.431 50 V N 3.887 123.815 119.914 0.023 0.000 2.334 50 V HA 0.236 4.356 4.120 0.001 0.000 0.281 50 V C -0.163 175.888 176.094 -0.072 0.000 1.016 50 V CA -1.009 61.309 62.300 0.031 0.000 0.832 50 V CB 1.494 33.303 31.823 -0.025 0.000 0.999 50 V HN 0.418 nan 8.190 nan 0.000 0.439 51 V N 6.237 126.125 119.914 -0.044 0.000 2.372 51 V HA 0.223 4.344 4.120 0.001 0.000 0.261 51 V C 0.169 176.213 176.094 -0.082 0.000 1.055 51 V CA -0.291 61.969 62.300 -0.066 0.000 0.930 51 V CB 1.202 32.999 31.823 -0.044 0.000 1.031 51 V HN 0.626 nan 8.190 nan 0.000 0.479 52 V N 4.919 124.751 119.914 -0.138 0.000 2.350 52 V HA 0.331 4.452 4.120 0.001 0.000 0.276 52 V C 0.292 176.345 176.094 -0.068 0.000 1.028 52 V CA -0.483 61.733 62.300 -0.140 0.000 0.860 52 V CB 1.375 33.026 31.823 -0.286 0.000 0.990 52 V HN 0.888 nan 8.190 nan 0.000 0.453 53 E N 4.725 124.907 120.200 -0.029 0.000 2.109 53 E HA 0.208 4.558 4.350 0.001 0.000 0.278 53 E C -0.281 176.320 176.600 0.001 0.000 0.954 53 E CA -0.343 56.049 56.400 -0.013 0.000 0.779 53 E CB 0.736 30.433 29.700 -0.006 0.000 1.093 53 E HN 0.764 nan 8.360 nan 0.000 0.401 54 N N 4.721 123.423 118.700 0.003 0.000 2.469 54 N HA 0.069 4.810 4.740 0.001 0.000 0.239 54 N C 0.209 175.718 175.510 -0.003 0.000 1.053 54 N CA -0.119 52.940 53.050 0.014 0.000 0.937 54 N CB 0.434 38.939 38.487 0.029 0.000 1.163 54 N HN 0.359 nan 8.380 nan 0.000 0.509 55 K N 1.094 121.482 120.400 -0.021 0.000 2.387 55 K HA 0.031 4.352 4.320 0.001 0.000 0.198 55 K C 0.558 177.120 176.600 -0.063 0.000 1.022 55 K CA -0.175 56.086 56.287 -0.043 0.000 1.128 55 K CB 0.437 32.902 32.500 -0.058 0.000 0.853 55 K HN 0.335 nan 8.250 nan 0.000 0.523 56 S N 1.880 117.550 115.700 -0.049 0.000 2.585 56 S HA 0.109 4.580 4.470 0.001 0.000 0.273 56 S C -1.536 173.056 174.600 -0.013 0.000 1.339 56 S CA -1.365 56.806 58.200 -0.050 0.000 1.028 56 S CB 0.669 63.858 63.200 -0.018 0.000 0.906 56 S HN 0.042 nan 8.310 nan 0.000 0.528 57 P HA 0.154 nan 4.420 nan 0.000 0.245 57 P C 0.245 177.562 177.300 0.028 0.000 1.212 57 P CA 0.443 63.550 63.100 0.012 0.000 0.774 57 P CB -0.444 31.267 31.700 0.018 0.000 0.999 58 I N -5.491 115.107 120.570 0.047 0.000 3.343 58 I HA 0.501 4.672 4.170 0.001 0.000 0.315 58 I C -0.534 175.642 176.117 0.098 0.000 1.153 58 I CA -1.494 59.847 61.300 0.070 0.000 0.952 58 I CB 1.733 39.784 38.000 0.085 0.000 1.287 58 I HN -0.450 nan 8.210 nan 0.000 0.472 59 S N 1.739 117.503 115.700 0.107 0.000 2.549 59 S HA 0.181 4.652 4.470 0.001 0.000 0.286 59 S C -0.303 174.397 174.600 0.168 0.000 1.314 59 S CA -0.221 58.040 58.200 0.101 0.000 1.062 59 S CB -0.070 63.170 63.200 0.067 0.000 0.865 59 S HN 0.451 nan 8.310 nan 0.000 0.498 60 E N 0.871 121.154 120.200 0.139 0.000 2.256 60 E HA 0.551 4.901 4.350 0.001 0.000 0.267 60 E C 0.144 176.800 176.600 0.094 0.000 0.892 60 E CA -0.570 55.949 56.400 0.199 0.000 0.775 60 E CB 2.012 31.860 29.700 0.247 0.000 1.207 60 E HN 0.673 nan 8.360 nan 0.000 0.420 61 G N 0.680 109.492 108.800 0.020 0.000 2.434 61 G HA2 0.609 4.570 3.960 0.001 0.000 0.330 61 G HA3 0.609 4.570 3.960 0.001 0.000 0.330 61 G C -1.381 173.491 174.900 -0.047 0.000 1.155 61 G CA -0.418 44.621 45.100 -0.101 0.000 0.917 61 G HN 0.302 nan 8.290 nan 0.000 0.493 62 F N 1.166 120.967 119.950 -0.248 0.000 2.730 62 F HA 0.566 5.094 4.527 0.001 0.000 0.335 62 F C -0.380 175.235 175.800 -0.307 0.000 1.212 62 F CA -0.500 57.366 58.000 -0.223 0.000 1.016 62 F CB 1.702 40.647 39.000 -0.091 0.000 1.290 62 F HN 0.466 nan 8.300 nan 0.000 0.495 63 S N 6.205 121.479 115.700 -0.710 0.000 2.569 63 S HA 0.773 5.243 4.470 0.001 0.000 0.280 63 S C -1.049 173.300 174.600 -0.418 0.000 1.111 63 S CA -0.695 57.151 58.200 -0.590 0.000 0.887 63 S CB 2.223 64.829 63.200 -0.989 0.000 1.095 63 S HN 0.492 nan 8.310 nan 0.000 0.476 64 I N 2.100 122.570 120.570 -0.166 0.000 2.576 64 I HA 0.205 4.375 4.170 0.001 0.000 0.279 64 I C -0.412 175.687 176.117 -0.030 0.000 1.114 64 I CA -0.534 60.745 61.300 -0.035 0.000 1.076 64 I CB 1.732 39.662 38.000 -0.116 0.000 1.212 64 I HN 0.466 nan 8.210 nan 0.000 0.472 65 D N 4.010 124.463 120.400 0.089 0.000 2.133 65 D HA -0.202 4.439 4.640 0.001 0.000 0.195 65 D C 2.196 178.392 176.300 -0.173 0.000 0.997 65 D CA 1.730 55.739 54.000 0.014 0.000 0.840 65 D CB 0.131 40.980 40.800 0.081 0.000 0.947 65 D HN 0.661 nan 8.370 nan 0.000 0.452 66 A N 0.059 122.676 122.820 -0.337 0.000 1.986 66 A HA -0.169 4.152 4.320 0.001 0.000 0.220 66 A C 1.345 178.295 177.584 -1.057 0.000 1.171 66 A CA 1.113 52.675 52.037 -0.792 0.000 0.640 66 A CB -0.685 17.459 19.000 -1.427 0.000 0.811 66 A HN 0.268 nan 8.150 nan 0.000 0.451 67 F N -1.104 118.631 119.950 -0.359 0.000 2.791 67 F HA 0.443 4.970 4.527 0.001 0.000 0.308 67 F C 1.490 177.150 175.800 -0.232 0.000 1.138 67 F CA 0.127 57.939 58.000 -0.313 0.000 1.294 67 F CB 0.123 38.835 39.000 -0.480 0.000 0.975 67 F HN 0.250 nan 8.300 nan 0.000 0.512 68 G N 1.037 109.780 108.800 -0.095 0.000 2.258 68 G HA2 -0.271 3.689 3.960 0.001 0.000 0.274 68 G HA3 -0.271 3.689 3.960 0.001 0.000 0.274 68 G C -0.131 174.740 174.900 -0.048 0.000 1.021 68 G CA 0.197 45.266 45.100 -0.052 0.000 0.798 68 G HN 0.222 nan 8.290 nan 0.000 0.507 69 V N 0.189 120.049 119.914 -0.090 0.000 2.406 69 V HA 0.590 4.711 4.120 0.001 0.000 0.272 69 V C 0.449 176.496 176.094 -0.078 0.000 1.043 69 V CA 0.152 62.409 62.300 -0.071 0.000 0.915 69 V CB 1.707 33.462 31.823 -0.115 0.000 0.988 69 V HN 0.486 nan 8.190 nan 0.000 0.466 70 Q N 3.841 123.604 119.800 -0.062 0.000 3.258 70 Q HA 0.313 4.654 4.340 0.001 0.000 0.214 70 Q C -1.052 174.904 176.000 -0.075 0.000 0.873 70 Q CA -0.328 55.402 55.803 -0.122 0.000 0.752 70 Q CB 1.118 29.785 28.738 -0.120 0.000 1.396 70 Q HN 0.756 nan 8.270 nan 0.000 0.463 71 E N 1.047 121.224 120.200 -0.038 0.000 2.235 71 E HA 0.551 4.902 4.350 0.001 0.000 0.265 71 E C -0.935 175.650 176.600 -0.024 0.000 0.940 71 E CA -0.869 55.525 56.400 -0.010 0.000 0.819 71 E CB 2.645 32.364 29.700 0.032 0.000 1.206 71 E HN 0.270 nan 8.360 nan 0.000 0.409 72 V N 2.577 122.479 119.914 -0.020 0.000 2.483 72 V HA 0.341 4.462 4.120 0.001 0.000 0.297 72 V C -0.538 175.558 176.094 0.002 0.000 1.027 72 V CA -0.694 61.596 62.300 -0.017 0.000 0.855 72 V CB 1.344 33.149 31.823 -0.030 0.000 0.995 72 V HN 0.456 nan 8.190 nan 0.000 0.424 73 I N 4.714 125.296 120.570 0.021 0.000 2.354 73 I HA 0.413 4.584 4.170 0.001 0.000 0.292 73 I C 0.460 176.594 176.117 0.027 0.000 0.989 73 I CA -0.292 61.018 61.300 0.017 0.000 1.188 73 I CB 1.298 39.308 38.000 0.016 0.000 1.342 73 I HN 0.463 nan 8.210 nan 0.000 0.457 74 K N 3.789 124.199 120.400 0.017 0.000 2.276 74 K HA 0.538 4.859 4.320 0.001 0.000 0.259 74 K C 0.166 176.780 176.600 0.024 0.000 1.001 74 K CA -0.571 55.728 56.287 0.021 0.000 0.927 74 K CB 0.456 32.963 32.500 0.012 0.000 0.969 74 K HN 0.729 nan 8.250 nan 0.000 0.490 75 A N 1.238 124.075 122.820 0.028 0.000 2.548 75 A HA 0.310 4.630 4.320 0.001 0.000 0.247 75 A C 1.266 178.857 177.584 0.010 0.000 1.067 75 A CA 0.755 52.806 52.037 0.022 0.000 0.757 75 A CB -0.931 18.083 19.000 0.023 0.000 0.996 75 A HN 0.927 nan 8.150 nan 0.000 0.504 76 G N 1.126 109.929 108.800 0.004 0.000 2.184 76 G HA2 -0.261 3.700 3.960 0.001 0.000 0.264 76 G HA3 -0.261 3.700 3.960 0.001 0.000 0.264 76 G C 0.225 175.124 174.900 -0.002 0.000 0.975 76 G CA 0.710 45.809 45.100 -0.002 0.000 0.642 76 G HN 1.124 nan 8.290 nan 0.000 0.536 77 E N 0.278 120.478 120.200 0.001 0.000 2.248 77 E HA 0.613 4.963 4.350 0.001 0.000 0.272 77 E C -0.532 176.063 176.600 -0.008 0.000 1.008 77 E CA -0.249 56.150 56.400 -0.003 0.000 0.856 77 E CB 0.927 30.626 29.700 -0.001 0.000 1.120 77 E HN 0.082 nan 8.360 nan 0.000 0.397 78 T N 3.178 117.723 114.554 -0.014 0.000 2.829 78 T HA 0.425 4.775 4.350 0.001 0.000 0.280 78 T C -0.892 173.791 174.700 -0.030 0.000 0.999 78 T CA -0.632 61.454 62.100 -0.023 0.000 0.983 78 T CB 1.234 70.091 68.868 -0.019 0.000 0.968 78 T HN 0.349 nan 8.240 nan 0.000 0.446 79 K N 1.707 122.079 120.400 -0.048 0.000 2.501 79 K HA 0.489 4.810 4.320 0.001 0.000 0.252 79 K C -1.116 175.438 176.600 -0.078 0.000 0.934 79 K CA -0.560 55.694 56.287 -0.054 0.000 0.797 79 K CB 1.623 34.092 32.500 -0.052 0.000 1.270 79 K HN 0.521 nan 8.250 nan 0.000 0.431 80 T N 4.352 118.871 114.554 -0.058 0.000 2.743 80 T HA 0.396 4.746 4.350 0.001 0.000 0.293 80 T C 0.050 174.719 174.700 -0.051 0.000 0.945 80 T CA -0.334 61.729 62.100 -0.061 0.000 1.030 80 T CB 0.128 68.971 68.868 -0.040 0.000 0.912 80 T HN 0.354 nan 8.240 nan 0.000 0.483 81 I N 2.690 123.219 120.570 -0.067 0.000 2.336 81 I HA 0.460 4.630 4.170 0.001 0.000 0.292 81 I C 0.366 176.538 176.117 0.091 0.000 0.991 81 I CA -0.403 60.899 61.300 0.005 0.000 1.227 81 I CB 1.586 39.541 38.000 -0.075 0.000 1.366 81 I HN 0.499 nan 8.210 nan 0.000 0.466 82 S N 6.578 122.365 115.700 0.145 0.000 2.536 82 S HA 0.885 5.356 4.470 0.001 0.000 0.287 82 S C -0.977 173.761 174.600 0.230 0.000 1.101 82 S CA -0.430 57.822 58.200 0.088 0.000 0.950 82 S CB 1.156 64.359 63.200 0.004 0.000 1.056 82 S HN 0.471 nan 8.310 nan 0.000 0.481 83 F N -0.467 119.462 119.950 -0.034 0.000 2.807 83 F HA 0.598 5.126 4.527 0.001 0.000 0.316 83 F C -1.017 174.720 175.800 -0.104 0.000 1.162 83 F CA -0.935 57.035 58.000 -0.050 0.000 0.910 83 F CB 0.860 39.832 39.000 -0.046 0.000 1.314 83 F HN 0.299 nan 8.300 nan 0.000 0.454 84 T N 1.707 116.277 114.554 0.026 0.000 2.767 84 T HA 0.650 5.001 4.350 0.001 0.000 0.284 84 T C 0.016 174.662 174.700 -0.089 0.000 0.973 84 T CA -0.118 61.930 62.100 -0.087 0.000 0.996 84 T CB 1.265 70.138 68.868 0.008 0.000 0.927 84 T HN 0.923 nan 8.240 nan 0.000 0.456 85 A N 3.380 126.040 122.820 -0.266 0.000 2.990 85 A HA 0.251 4.571 4.320 0.001 0.000 0.282 85 A C 1.355 178.948 177.584 0.016 0.000 1.688 85 A CA -0.681 51.127 52.037 -0.382 0.000 1.391 85 A CB -0.395 18.427 19.000 -0.295 0.000 1.112 85 A HN 0.845 nan 8.150 nan 0.000 0.588 86 D N 0.719 121.249 120.400 0.215 0.000 2.349 86 D HA -0.013 4.628 4.640 0.001 0.000 0.224 86 D C 0.190 176.648 176.300 0.264 0.000 1.029 86 D CA 0.769 54.901 54.000 0.219 0.000 0.879 86 D CB 0.174 41.088 40.800 0.189 0.000 0.906 86 D HN 0.476 nan 8.370 nan 0.000 0.528 87 K N 0.150 120.803 120.400 0.421 0.000 2.397 87 K HA 0.658 4.978 4.320 0.001 0.000 0.253 87 K C -0.787 176.096 176.600 0.473 0.000 0.932 87 K CA -0.874 55.620 56.287 0.345 0.000 0.795 87 K CB 2.679 35.300 32.500 0.203 0.000 1.159 87 K HN 0.013 nan 8.250 nan 0.000 0.424 88 A N 1.655 124.683 122.820 0.346 0.000 2.304 88 A HA 0.835 5.156 4.320 0.001 0.000 0.271 88 A C 0.427 178.205 177.584 0.325 0.000 1.091 88 A CA 0.591 52.816 52.037 0.314 0.000 0.812 88 A CB 0.503 19.604 19.000 0.168 0.000 1.056 88 A HN 0.867 nan 8.150 nan 0.000 0.489 89 G N -1.332 107.551 108.800 0.139 0.000 2.325 89 G HA2 0.574 4.535 3.960 0.001 0.000 0.285 89 G HA3 0.574 4.535 3.960 0.001 0.000 0.285 89 G C -0.665 173.897 174.900 -0.562 0.000 1.303 89 G CA -0.060 44.879 45.100 -0.268 0.000 0.970 89 G HN 2.164 nan 8.290 nan 0.000 0.490 90 A N -0.552 121.715 122.820 -0.922 0.000 2.343 90 A HA 0.899 5.219 4.320 0.001 0.000 0.308 90 A C -1.205 175.838 177.584 -0.901 0.000 1.092 90 A CA -0.511 51.145 52.037 -0.635 0.000 0.751 90 A CB 0.698 19.527 19.000 -0.285 0.000 1.203 90 A HN 1.315 nan 8.150 nan 0.000 0.452 91 F N 0.613 120.597 119.950 0.056 0.000 2.540 91 F HA 0.476 5.004 4.527 0.001 0.000 0.317 91 F C 0.697 176.510 175.800 0.021 0.000 1.104 91 F CA -0.604 57.415 58.000 0.032 0.000 0.913 91 F CB 2.187 41.231 39.000 0.075 0.000 1.170 91 F HN 0.407 nan 8.300 nan 0.000 0.450 92 T N 4.004 118.638 114.554 0.134 0.000 2.888 92 T HA 0.348 4.699 4.350 0.001 0.000 0.301 92 T C 0.137 174.929 174.700 0.153 0.000 1.001 92 T CA 0.084 62.230 62.100 0.076 0.000 1.147 92 T CB 0.105 68.946 68.868 -0.045 0.000 0.931 92 T HN 0.333 nan 8.240 nan 0.000 0.541 93 I N 5.568 126.179 120.570 0.068 0.000 2.312 93 I HA 0.440 4.611 4.170 0.001 0.000 0.290 93 I C -0.070 176.035 176.117 -0.020 0.000 1.008 93 I CA -0.649 60.589 61.300 -0.104 0.000 1.226 93 I CB 0.588 38.443 38.000 -0.241 0.000 1.371 93 I HN 0.667 nan 8.210 nan 0.000 0.468 94 W N 5.956 127.035 121.300 -0.367 0.000 3.032 94 W HA 0.510 5.170 4.660 0.000 0.000 0.341 94 W C -1.617 174.681 176.519 -0.368 0.000 1.202 94 W CA -2.033 55.125 57.345 -0.312 0.000 1.132 94 W CB 0.719 30.061 29.460 -0.197 0.000 1.465 94 W HN 0.432 nan 8.180 nan 0.000 0.576 95 C N 4.543 123.626 119.300 -0.361 0.000 2.273 95 C HA 0.240 4.701 4.460 0.001 0.000 0.328 95 C C 1.522 176.256 174.990 -0.427 0.000 1.275 95 C CA -0.273 58.423 59.018 -0.536 0.000 1.704 95 C CB 0.217 27.549 27.740 -0.680 0.000 2.326 95 C HN 0.632 nan 8.230 nan 0.000 0.517 96 Q N 4.883 124.245 119.800 -0.730 0.000 2.444 96 Q HA 0.019 4.360 4.340 0.001 0.000 0.206 96 Q C 0.857 176.717 176.000 -0.234 0.000 0.948 96 Q CA 1.101 56.553 55.803 -0.586 0.000 0.946 96 Q CB -0.066 28.224 28.738 -0.745 0.000 1.027 96 Q HN 0.916 nan 8.270 nan 0.000 0.513 97 L N -0.469 120.553 121.223 -0.335 0.000 2.357 97 L HA 0.195 4.535 4.340 0.001 0.000 0.211 97 L C 0.415 177.091 176.870 -0.323 0.000 1.075 97 L CA 0.430 55.026 54.840 -0.407 0.000 0.830 97 L CB 0.035 41.676 42.059 -0.696 0.000 0.996 97 L HN 0.215 nan 8.230 nan 0.000 0.467 98 H N -1.615 117.517 119.070 0.103 0.000 2.797 98 H HA 0.379 4.936 4.556 0.001 0.000 0.362 98 H C -2.367 173.052 175.328 0.151 0.000 1.183 98 H CA -2.368 53.763 56.048 0.139 0.000 1.197 98 H CB 0.453 30.332 29.762 0.196 0.000 1.835 98 H HN -0.229 nan 8.280 nan 0.000 0.567 99 P HA -0.032 nan 4.420 nan 0.000 0.264 99 P C 0.324 177.745 177.300 0.201 0.000 1.193 99 P CA -0.055 63.160 63.100 0.191 0.000 0.763 99 P CB 0.802 32.594 31.700 0.154 0.000 0.810 100 K N 2.550 123.042 120.400 0.154 0.000 2.281 100 K HA -0.131 4.189 4.320 0.001 0.000 0.203 100 K C 1.096 177.773 176.600 0.128 0.000 1.046 100 K CA 1.196 57.566 56.287 0.138 0.000 0.938 100 K CB -0.270 32.273 32.500 0.072 0.000 0.737 100 K HN 0.568 nan 8.250 nan 0.000 0.458 101 N N 0.424 119.192 118.700 0.113 0.000 2.322 101 N HA -0.035 4.706 4.740 0.001 0.000 0.194 101 N C 1.060 176.643 175.510 0.121 0.000 1.126 101 N CA 0.246 53.354 53.050 0.097 0.000 0.845 101 N CB 0.255 38.782 38.487 0.067 0.000 0.976 101 N HN 0.048 nan 8.380 nan 0.000 0.475 102 I N 0.247 120.918 120.570 0.168 0.000 3.196 102 I HA 0.074 4.244 4.170 0.001 0.000 0.248 102 I C 0.453 176.698 176.117 0.214 0.000 1.105 102 I CA 0.382 61.797 61.300 0.191 0.000 1.482 102 I CB -1.011 37.124 38.000 0.226 0.000 1.400 102 I HN 0.211 nan 8.210 nan 0.000 0.464 103 H N 3.233 122.399 119.070 0.160 0.000 2.818 103 H HA 0.383 4.939 4.556 0.001 0.000 0.269 103 H C -0.181 175.228 175.328 0.134 0.000 1.277 103 H CA -0.492 55.651 56.048 0.159 0.000 1.290 103 H CB 0.092 30.002 29.762 0.246 0.000 1.479 103 H HN 0.051 nan 8.280 nan 0.000 0.507 104 L N 6.715 128.131 121.223 0.322 0.000 2.525 104 L HA 0.085 4.425 4.340 0.001 0.000 0.278 104 L C -1.920 175.071 176.870 0.202 0.000 1.218 104 L CA -1.717 53.247 54.840 0.208 0.000 0.878 104 L CB 0.141 42.280 42.059 0.133 0.000 1.127 104 L HN 0.576 nan 8.230 nan 0.000 0.492 105 P HA 0.293 nan 4.420 nan 0.000 0.276 105 P C -0.140 177.200 177.300 0.067 0.000 1.252 105 P CA -0.318 62.831 63.100 0.081 0.000 0.802 105 P CB 1.022 32.759 31.700 0.062 0.000 1.035 106 G N -0.749 108.077 108.800 0.043 0.000 3.251 106 G HA2 0.702 4.663 3.960 0.001 0.000 0.248 106 G HA3 0.702 4.663 3.960 0.001 0.000 0.248 106 G C -1.462 173.455 174.900 0.030 0.000 1.320 106 G CA -0.556 44.568 45.100 0.041 0.000 0.982 106 G HN 0.421 nan 8.290 nan 0.000 0.575 107 T N -0.172 114.403 114.554 0.035 0.000 2.933 107 T HA 0.477 4.828 4.350 0.001 0.000 0.305 107 T C -1.477 173.265 174.700 0.070 0.000 1.092 107 T CA -0.312 61.816 62.100 0.046 0.000 1.008 107 T CB 1.935 70.816 68.868 0.022 0.000 1.102 107 T HN 0.547 nan 8.240 nan 0.000 0.469 108 L N 3.437 124.746 121.223 0.143 0.000 2.298 108 L HA 0.562 4.903 4.340 0.001 0.000 0.284 108 L C -0.813 176.207 176.870 0.251 0.000 1.013 108 L CA -0.295 54.664 54.840 0.199 0.000 0.824 108 L CB 0.650 42.896 42.059 0.312 0.000 1.221 108 L HN 0.501 nan 8.230 nan 0.000 0.418 109 N N 4.527 123.316 118.700 0.149 0.000 2.408 109 N HA 0.431 5.172 4.740 0.001 0.000 0.280 109 N C -1.334 174.281 175.510 0.176 0.000 1.002 109 N CA -0.394 52.730 53.050 0.125 0.000 0.907 109 N CB 2.546 41.064 38.487 0.051 0.000 1.161 109 N HN 0.352 nan 8.380 nan 0.000 0.488 110 V N 2.817 122.878 119.914 0.245 0.000 2.326 110 V HA 0.260 4.381 4.120 0.001 0.000 0.281 110 V C 0.434 176.629 176.094 0.168 0.000 1.015 110 V CA -0.838 61.609 62.300 0.245 0.000 0.823 110 V CB 1.269 33.340 31.823 0.414 0.000 1.009 110 V HN 0.430 nan 8.190 nan 0.000 0.436 111 V N 1.522 121.504 119.914 0.114 0.000 2.834 111 V HA 0.690 4.811 4.120 0.001 0.000 0.313 111 V C 0.436 176.578 176.094 0.079 0.000 1.060 111 V CA -0.787 61.563 62.300 0.082 0.000 0.989 111 V CB 1.579 33.438 31.823 0.060 0.000 1.041 111 V HN 0.663 nan 8.190 nan 0.000 0.459 112 E N 0.000 120.239 120.200 0.065 0.000 2.725 112 E HA 0.000 4.351 4.350 0.001 0.000 0.291 112 E CA 0.000 56.435 56.400 0.058 0.000 0.976 112 E CB 0.000 29.728 29.700 0.046 0.000 0.812 112 E HN 0.000 nan 8.360 nan 0.000 0.440