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 1n8u_1_A DATA FIRST_RESID 3 DATA SEQUENCE KYTDKYDNIN LDEILANKRL LVAYVNcVME RGKcSPEGKE LKEHLQDAIE DATA SEQUENCE NGCKKCTENQ EKGAYRVIEH LIKNEIEIWR ELTAKYDPTG NWRKKYEDRA 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.509 176.600 -0.151 0.000 0.988 3 K CA 0.000 56.166 56.287 -0.202 0.000 0.838 3 K CB 0.000 32.426 32.500 -0.123 0.000 1.064 4 Y N 0.816 121.050 120.300 -0.109 0.000 2.511 4 Y HA 0.372 4.876 4.550 -0.077 0.000 0.347 4 Y C 1.931 177.751 175.900 -0.133 0.000 1.257 4 Y CA 0.638 58.624 58.100 -0.190 0.000 1.469 4 Y CB 0.902 39.218 38.460 -0.240 0.000 1.353 4 Y HN 0.742 nan 8.280 nan 0.000 0.617 5 T N 1.360 115.931 114.554 0.028 0.000 2.932 5 T HA 0.016 4.325 4.350 -0.069 0.000 0.312 5 T C 0.613 175.299 174.700 -0.023 0.000 1.071 5 T CA -0.346 61.739 62.100 -0.025 0.000 1.128 5 T CB 0.121 68.945 68.868 -0.072 0.000 0.984 5 T HN 0.734 nan 8.240 nan 0.000 0.549 6 D N 2.599 122.973 120.400 -0.045 0.000 2.363 6 D HA 0.011 4.609 4.640 -0.069 0.000 0.214 6 D C 1.492 177.749 176.300 -0.071 0.000 1.093 6 D CA -0.076 53.904 54.000 -0.032 0.000 0.837 6 D CB -0.114 40.673 40.800 -0.022 0.000 0.948 6 D HN 0.796 nan 8.370 nan 0.000 0.507 7 K N 0.061 120.357 120.400 -0.174 0.000 2.280 7 K HA -0.184 4.094 4.320 -0.069 0.000 0.202 7 K C 0.396 176.846 176.600 -0.250 0.000 1.047 7 K CA 0.808 56.937 56.287 -0.264 0.000 0.942 7 K CB -0.432 31.823 32.500 -0.407 0.000 0.739 7 K HN 0.106 nan 8.250 nan 0.000 0.457 8 Y N 1.314 121.616 120.300 0.002 0.000 2.524 8 Y HA 0.166 4.672 4.550 -0.072 0.000 0.266 8 Y C 0.636 176.530 175.900 -0.011 0.000 1.180 8 Y CA -0.694 57.406 58.100 -0.000 0.000 1.244 8 Y CB 0.236 38.697 38.460 0.003 0.000 1.125 8 Y HN 0.073 nan 8.280 nan 0.000 0.524 9 D N -0.068 120.390 120.400 0.096 0.000 2.310 9 D HA -0.123 4.475 4.640 -0.069 0.000 0.212 9 D C 0.898 177.220 176.300 0.037 0.000 0.965 9 D CA 1.063 55.096 54.000 0.054 0.000 0.879 9 D CB -0.217 40.599 40.800 0.026 0.000 0.921 9 D HN 0.451 nan 8.370 nan 0.000 0.510 10 N N -0.167 118.559 118.700 0.044 0.000 2.336 10 N HA 0.102 4.800 4.740 -0.069 0.000 0.189 10 N C 0.544 176.071 175.510 0.027 0.000 1.113 10 N CA -0.285 52.782 53.050 0.028 0.000 0.858 10 N CB 0.751 39.252 38.487 0.025 0.000 0.970 10 N HN 0.175 nan 8.380 nan 0.000 0.471 11 I N 1.378 121.971 120.570 0.038 0.000 2.948 11 I HA -0.176 3.953 4.170 -0.069 0.000 0.303 11 I C 0.266 176.372 176.117 -0.018 0.000 1.224 11 I CA 0.276 61.584 61.300 0.013 0.000 1.442 11 I CB 0.408 38.400 38.000 -0.015 0.000 1.328 11 I HN 0.130 nan 8.210 nan 0.000 0.578 12 N N 7.493 126.182 118.700 -0.019 0.000 2.508 12 N HA 0.110 4.808 4.740 -0.069 0.000 0.253 12 N C 0.586 176.058 175.510 -0.063 0.000 1.145 12 N CA 0.085 53.116 53.050 -0.032 0.000 0.973 12 N CB 0.336 38.812 38.487 -0.018 0.000 1.305 12 N HN 0.630 nan 8.380 nan 0.000 0.506 13 L N 1.384 122.558 121.223 -0.083 0.000 2.109 13 L HA -0.081 4.218 4.340 -0.069 0.000 0.207 13 L C 1.313 178.106 176.870 -0.128 0.000 1.086 13 L CA 0.720 55.486 54.840 -0.124 0.000 0.760 13 L CB -0.112 41.871 42.059 -0.126 0.000 0.910 13 L HN 0.359 nan 8.230 nan 0.000 0.437 14 D N 0.604 120.944 120.400 -0.100 0.000 2.123 14 D HA -0.194 4.404 4.640 -0.069 0.000 0.196 14 D C 2.383 178.627 176.300 -0.094 0.000 0.992 14 D CA 1.697 55.637 54.000 -0.101 0.000 0.833 14 D CB 0.019 40.778 40.800 -0.069 0.000 0.954 14 D HN 0.448 nan 8.370 nan 0.000 0.455 15 E N 0.658 120.818 120.200 -0.066 0.000 2.106 15 E HA -0.092 4.216 4.350 -0.069 0.000 0.192 15 E C 2.201 178.771 176.600 -0.050 0.000 0.984 15 E CA 0.800 57.172 56.400 -0.047 0.000 0.806 15 E CB -0.843 28.843 29.700 -0.024 0.000 0.750 15 E HN 0.349 nan 8.360 nan 0.000 0.458 16 I N 0.191 120.722 120.570 -0.064 0.000 2.226 16 I HA -0.198 3.931 4.170 -0.069 0.000 0.245 16 I C 2.653 178.708 176.117 -0.103 0.000 1.100 16 I CA 1.148 62.417 61.300 -0.051 0.000 1.374 16 I CB -0.120 37.819 38.000 -0.100 0.000 1.057 16 I HN 0.225 nan 8.210 nan 0.000 0.413 17 L N 0.330 121.431 121.223 -0.203 0.000 2.217 17 L HA -0.091 4.208 4.340 -0.069 0.000 0.211 17 L C 2.582 179.287 176.870 -0.275 0.000 1.107 17 L CA 0.884 55.490 54.840 -0.390 0.000 0.783 17 L CB -0.598 41.103 42.059 -0.596 0.000 0.919 17 L HN 0.221 nan 8.230 nan 0.000 0.442 18 A N -0.965 121.770 122.820 -0.142 0.000 2.169 18 A HA 0.037 4.316 4.320 -0.069 0.000 0.212 18 A C 0.714 178.284 177.584 -0.023 0.000 1.153 18 A CA 0.350 52.349 52.037 -0.064 0.000 0.756 18 A CB -0.101 18.869 19.000 -0.050 0.000 0.813 18 A HN 0.347 nan 8.150 nan 0.000 0.471 19 N N 0.086 118.773 118.700 -0.021 0.000 2.569 19 N HA 0.164 4.863 4.740 -0.069 0.000 0.254 19 N C 0.154 175.675 175.510 0.019 0.000 1.004 19 N CA -0.267 52.785 53.050 0.003 0.000 0.904 19 N CB 1.816 40.304 38.487 0.002 0.000 1.165 19 N HN 0.115 nan 8.380 nan 0.000 0.513 20 K N 2.820 123.237 120.400 0.029 0.000 2.113 20 K HA -0.186 4.093 4.320 -0.069 0.000 0.208 20 K C 1.819 178.441 176.600 0.037 0.000 1.047 20 K CA 1.772 58.084 56.287 0.042 0.000 0.928 20 K CB 0.217 32.741 32.500 0.040 0.000 0.716 20 K HN 0.455 nan 8.250 nan 0.000 0.446 21 R N -0.170 120.344 120.500 0.023 0.000 2.081 21 R HA -0.074 4.224 4.340 -0.069 0.000 0.235 21 R C 1.957 178.265 176.300 0.014 0.000 1.131 21 R CA 1.336 57.444 56.100 0.013 0.000 0.960 21 R CB -1.149 29.153 30.300 0.003 0.000 0.856 21 R HN 0.071 nan 8.270 nan 0.000 0.436 22 L N 0.384 121.624 121.223 0.029 0.000 2.005 22 L HA 0.013 4.312 4.340 -0.069 0.000 0.207 22 L C 2.153 179.105 176.870 0.137 0.000 1.072 22 L CA 1.370 56.246 54.840 0.060 0.000 0.744 22 L CB -1.035 41.073 42.059 0.082 0.000 0.895 22 L HN 0.281 nan 8.230 nan 0.000 0.433 23 L N -1.123 120.171 121.223 0.119 0.000 2.042 23 L HA -0.176 4.122 4.340 -0.069 0.000 0.210 23 L C 2.348 179.302 176.870 0.139 0.000 1.076 23 L CA 1.641 56.566 54.840 0.141 0.000 0.749 23 L CB -0.579 41.530 42.059 0.083 0.000 0.893 23 L HN 0.059 nan 8.230 nan 0.000 0.432 24 V N -0.148 119.815 119.914 0.082 0.000 2.626 24 V HA -0.205 3.873 4.120 -0.069 0.000 0.252 24 V C 2.745 178.856 176.094 0.028 0.000 1.067 24 V CA 1.254 63.588 62.300 0.057 0.000 1.081 24 V CB -1.165 30.680 31.823 0.037 0.000 0.686 24 V HN 0.607 nan 8.190 nan 0.000 0.468 25 A N -0.680 122.133 122.820 -0.013 0.000 1.877 25 A HA -0.234 4.045 4.320 -0.069 0.000 0.216 25 A C 2.052 179.547 177.584 -0.148 0.000 1.186 25 A CA 1.922 53.892 52.037 -0.112 0.000 0.620 25 A CB -0.738 18.138 19.000 -0.207 0.000 0.822 25 A HN 0.549 nan 8.150 nan 0.000 0.443 26 Y N -0.315 119.969 120.300 -0.025 0.000 2.200 26 Y HA -0.144 4.367 4.550 -0.065 0.000 0.290 26 Y C 2.626 178.515 175.900 -0.018 0.000 1.137 26 Y CA 1.366 59.446 58.100 -0.033 0.000 1.163 26 Y CB -0.595 37.838 38.460 -0.046 0.000 0.988 26 Y HN 0.092 nan 8.280 nan 0.000 0.518 27 V N 0.467 120.470 119.914 0.148 0.000 2.295 27 V HA -0.349 3.730 4.120 -0.069 0.000 0.246 27 V C 1.706 177.843 176.094 0.071 0.000 1.049 27 V CA 2.375 64.735 62.300 0.100 0.000 1.024 27 V CB -0.775 31.102 31.823 0.090 0.000 0.648 27 V HN 0.501 nan 8.190 nan 0.000 0.447 28 N N -0.756 117.969 118.700 0.041 0.000 2.166 28 N HA -0.224 4.475 4.740 -0.069 0.000 0.186 28 N C 1.976 177.497 175.510 0.019 0.000 1.019 28 N CA 1.464 54.527 53.050 0.022 0.000 0.856 28 N CB -0.341 38.145 38.487 -0.002 0.000 0.993 28 N HN 0.600 nan 8.380 nan 0.000 0.426 29 c N 0.467 119.070 118.600 0.003 0.000 2.413 29 c HA -0.072 4.457 4.570 -0.069 0.000 0.277 29 c C 2.555 176.675 174.090 0.050 0.000 1.228 29 c CA 0.655 56.986 56.329 0.003 0.000 1.731 29 c CB -0.981 41.511 42.510 -0.029 0.000 2.042 29 c HN 0.226 nan 8.230 nan 0.000 0.468 30 V N 1.266 121.227 119.914 0.078 0.000 2.667 30 V HA -0.095 3.983 4.120 -0.069 0.000 0.252 30 V C 2.285 178.515 176.094 0.227 0.000 1.065 30 V CA 1.582 63.958 62.300 0.125 0.000 1.083 30 V CB -0.503 31.343 31.823 0.038 0.000 0.692 30 V HN 0.557 nan 8.190 nan 0.000 0.468 31 M N -0.757 118.931 119.600 0.147 0.000 2.561 31 M HA 0.169 4.607 4.480 -0.069 0.000 0.238 31 M C 0.660 176.994 176.300 0.056 0.000 1.131 31 M CA 0.246 55.613 55.300 0.112 0.000 1.046 31 M CB -0.964 31.683 32.600 0.079 0.000 1.532 31 M HN 0.457 nan 8.290 nan 0.000 0.497 32 E N 1.015 121.247 120.200 0.053 0.000 2.416 32 E HA -0.235 4.074 4.350 -0.069 0.000 0.249 32 E C 0.231 176.836 176.600 0.010 0.000 1.124 32 E CA 0.507 56.922 56.400 0.025 0.000 0.732 32 E CB -1.900 27.808 29.700 0.015 0.000 1.286 32 E HN 0.711 nan 8.360 nan 0.000 0.394 33 R N -0.459 120.046 120.500 0.010 0.000 2.637 33 R HA 0.514 4.812 4.340 -0.069 0.000 0.446 33 R C 0.303 176.600 176.300 -0.005 0.000 1.024 33 R CA -0.076 56.026 56.100 0.002 0.000 1.080 33 R CB 1.171 31.474 30.300 0.005 0.000 1.421 33 R HN 0.158 nan 8.270 nan 0.000 0.593 34 G N 0.684 109.478 108.800 -0.010 0.000 2.411 34 G HA2 0.171 4.090 3.960 -0.069 0.000 0.295 34 G HA3 0.171 4.090 3.960 -0.069 0.000 0.295 34 G C -1.594 173.287 174.900 -0.031 0.000 1.542 34 G CA -1.023 44.063 45.100 -0.023 0.000 0.814 34 G HN 0.037 nan 8.290 nan 0.000 0.557 35 K N -0.729 119.645 120.400 -0.044 0.000 2.168 35 K HA 0.501 4.779 4.320 -0.069 0.000 0.258 35 K C -0.414 176.141 176.600 -0.074 0.000 1.010 35 K CA -0.220 56.038 56.287 -0.049 0.000 0.929 35 K CB 1.220 33.691 32.500 -0.047 0.000 0.998 35 K HN 0.420 nan 8.250 nan 0.000 0.479 36 c N 1.966 120.526 118.600 -0.067 0.000 2.329 36 c HA 0.268 4.797 4.570 -0.069 0.000 0.329 36 c C 0.735 174.765 174.090 -0.101 0.000 1.275 36 c CA -0.822 55.454 56.329 -0.088 0.000 1.726 36 c CB 0.668 43.150 42.510 -0.047 0.000 2.291 36 c HN 0.888 nan 8.230 nan 0.000 0.514 37 S N 3.542 119.147 115.700 -0.158 0.000 2.600 37 S HA 0.223 4.651 4.470 -0.069 0.000 0.265 37 S C -1.844 172.694 174.600 -0.103 0.000 1.325 37 S CA -0.561 57.554 58.200 -0.141 0.000 1.002 37 S CB 0.227 63.302 63.200 -0.208 0.000 0.921 37 S HN 0.574 nan 8.310 nan 0.000 0.554 38 P HA -0.109 nan 4.420 nan 0.000 0.215 38 P C 1.086 178.239 177.300 -0.245 0.000 1.157 38 P CA 1.404 64.459 63.100 -0.074 0.000 0.874 38 P CB -0.057 31.648 31.700 0.009 0.000 0.790 39 E N -0.617 119.301 120.200 -0.471 0.000 2.051 39 E HA -0.106 4.203 4.350 -0.069 0.000 0.192 39 E C 2.343 178.869 176.600 -0.124 0.000 0.991 39 E CA 1.600 57.651 56.400 -0.583 0.000 0.799 39 E CB -1.485 27.954 29.700 -0.436 0.000 0.748 39 E HN 0.227 nan 8.360 nan 0.000 0.449 40 G N 1.049 109.880 108.800 0.052 0.000 2.440 40 G HA2 -0.362 3.557 3.960 -0.069 0.000 0.218 40 G HA3 -0.362 3.557 3.960 -0.069 0.000 0.218 40 G C 1.516 176.435 174.900 0.032 0.000 1.154 40 G CA 1.060 46.240 45.100 0.133 0.000 0.767 40 G HN 0.213 nan 8.290 nan 0.000 0.552 41 K N 0.192 120.587 120.400 -0.008 0.000 2.057 41 K HA -0.124 4.155 4.320 -0.069 0.000 0.207 41 K C 2.369 178.983 176.600 0.023 0.000 1.049 41 K CA 1.648 57.937 56.287 0.003 0.000 0.931 41 K CB -0.126 32.378 32.500 0.006 0.000 0.714 41 K HN 0.289 nan 8.250 nan 0.000 0.440 42 E N 0.541 120.776 120.200 0.058 0.000 2.106 42 E HA -0.174 4.135 4.350 -0.069 0.000 0.192 42 E C 1.817 178.496 176.600 0.133 0.000 0.984 42 E CA 0.852 57.347 56.400 0.158 0.000 0.806 42 E CB -0.163 29.701 29.700 0.274 0.000 0.750 42 E HN 0.279 nan 8.360 nan 0.000 0.458 43 L N 1.147 122.390 121.223 0.034 0.000 2.017 43 L HA -0.122 4.177 4.340 -0.069 0.000 0.208 43 L C 2.205 179.035 176.870 -0.067 0.000 1.073 43 L CA 2.039 56.861 54.840 -0.030 0.000 0.745 43 L CB -0.570 41.455 42.059 -0.057 0.000 0.894 43 L HN 0.040 nan 8.230 nan 0.000 0.432 44 K N -0.423 119.950 120.400 -0.045 0.000 2.103 44 K HA -0.228 4.050 4.320 -0.069 0.000 0.207 44 K C 1.829 178.398 176.600 -0.051 0.000 1.048 44 K CA 2.016 58.281 56.287 -0.037 0.000 0.930 44 K CB -0.096 32.415 32.500 0.020 0.000 0.716 44 K HN 0.517 nan 8.250 nan 0.000 0.444 45 E N -1.351 118.774 120.200 -0.125 0.000 2.427 45 E HA -0.096 4.212 4.350 -0.069 0.000 0.196 45 E C 0.639 176.924 176.600 -0.526 0.000 1.028 45 E CA 0.649 56.873 56.400 -0.293 0.000 0.864 45 E CB 0.205 29.689 29.700 -0.361 0.000 0.813 45 E HN 0.491 nan 8.360 nan 0.000 0.514 46 H N -1.469 117.520 119.070 -0.134 0.000 3.058 46 H HA 0.099 4.612 4.556 -0.071 0.000 0.266 46 H C 1.258 176.479 175.328 -0.179 0.000 1.135 46 H CA -0.275 55.631 56.048 -0.238 0.000 1.174 46 H CB 0.642 30.010 29.762 -0.656 0.000 1.581 46 H HN -0.010 nan 8.280 nan 0.000 0.553 47 L N 0.970 122.148 121.223 -0.074 0.000 2.027 47 L HA -0.123 4.176 4.340 -0.069 0.000 0.206 47 L C 2.283 179.174 176.870 0.035 0.000 1.074 47 L CA 1.822 56.593 54.840 -0.116 0.000 0.745 47 L CB -0.341 41.476 42.059 -0.403 0.000 0.898 47 L HN 0.163 nan 8.230 nan 0.000 0.433 48 Q N -0.313 119.582 119.800 0.158 0.000 2.084 48 Q HA -0.260 4.039 4.340 -0.069 0.000 0.202 48 Q C 1.965 178.080 176.000 0.191 0.000 0.978 48 Q CA 2.195 58.142 55.803 0.240 0.000 0.844 48 Q CB -0.443 28.440 28.738 0.241 0.000 0.898 48 Q HN 0.657 nan 8.270 nan 0.000 0.426 49 D N -0.817 119.689 120.400 0.177 0.000 2.104 49 D HA -0.175 4.423 4.640 -0.069 0.000 0.194 49 D C 1.653 178.102 176.300 0.249 0.000 0.994 49 D CA 1.799 55.930 54.000 0.218 0.000 0.830 49 D CB -0.377 40.593 40.800 0.283 0.000 0.959 49 D HN 0.368 nan 8.370 nan 0.000 0.452 50 A N 0.352 123.327 122.820 0.257 0.000 1.940 50 A HA -0.146 4.133 4.320 -0.069 0.000 0.219 50 A C 2.317 180.000 177.584 0.165 0.000 1.176 50 A CA 1.148 53.325 52.037 0.234 0.000 0.631 50 A CB -0.670 18.446 19.000 0.194 0.000 0.814 50 A HN 0.368 nan 8.150 nan 0.000 0.446 51 I N -0.035 120.649 120.570 0.190 0.000 2.315 51 I HA -0.142 3.987 4.170 -0.069 0.000 0.248 51 I C 2.197 178.593 176.117 0.465 0.000 1.117 51 I CA 1.221 62.706 61.300 0.308 0.000 1.404 51 I CB -1.103 37.087 38.000 0.316 0.000 1.071 51 I HN 0.380 nan 8.210 nan 0.000 0.419 52 E N 1.164 121.549 120.200 0.308 0.000 2.274 52 E HA -0.147 4.161 4.350 -0.069 0.000 0.194 52 E C 0.861 177.614 176.600 0.254 0.000 0.996 52 E CA 0.795 57.349 56.400 0.256 0.000 0.840 52 E CB -0.153 29.655 29.700 0.180 0.000 0.772 52 E HN 0.670 nan 8.360 nan 0.000 0.491 53 N N -1.625 117.228 118.700 0.255 0.000 2.299 53 N HA 0.119 4.818 4.740 -0.069 0.000 0.246 53 N C 0.668 176.310 175.510 0.220 0.000 1.254 53 N CA 0.383 53.561 53.050 0.212 0.000 0.879 53 N CB 0.599 39.167 38.487 0.135 0.000 1.214 53 N HN -0.012 nan 8.380 nan 0.000 0.510 54 G N 0.068 109.044 108.800 0.293 0.000 2.305 54 G HA2 -0.349 3.570 3.960 -0.069 0.000 0.287 54 G HA3 -0.349 3.570 3.960 -0.069 0.000 0.287 54 G C 0.581 175.443 174.900 -0.063 0.000 1.036 54 G CA -0.079 45.061 45.100 0.067 0.000 0.887 54 G HN 0.924 nan 8.290 nan 0.000 0.505 55 C N -1.880 117.413 119.300 -0.013 0.000 4.456 55 C HA -0.206 4.213 4.460 -0.069 0.000 0.288 55 C C 2.456 177.431 174.990 -0.026 0.000 1.374 55 C CA 1.819 60.840 59.018 0.005 0.000 1.956 55 C CB -1.902 25.816 27.740 -0.037 0.000 1.255 55 C HN 1.024 nan 8.230 nan 0.000 0.788 56 K N 0.682 121.070 120.400 -0.020 0.000 2.152 56 K HA -0.148 4.131 4.320 -0.069 0.000 0.206 56 K C 1.685 178.196 176.600 -0.148 0.000 1.048 56 K CA 1.729 57.984 56.287 -0.053 0.000 0.933 56 K CB -0.076 32.413 32.500 -0.018 0.000 0.721 56 K HN 0.710 nan 8.250 nan 0.000 0.447 57 K N -0.105 120.115 120.400 -0.300 0.000 2.372 57 K HA 0.129 4.408 4.320 -0.069 0.000 0.200 57 K C -0.218 176.004 176.600 -0.629 0.000 1.022 57 K CA -0.428 55.502 56.287 -0.595 0.000 1.125 57 K CB 0.491 32.363 32.500 -1.045 0.000 0.855 57 K HN 0.106 nan 8.250 nan 0.000 0.524 58 C N 2.505 121.656 119.300 -0.248 0.000 2.605 58 C HA 0.139 4.558 4.460 -0.069 0.000 0.404 58 C C 1.389 176.365 174.990 -0.023 0.000 1.284 58 C CA -0.865 58.153 59.018 0.001 0.000 2.199 58 C CB 0.398 28.189 27.740 0.085 0.000 2.647 58 C HN 0.471 nan 8.230 nan 0.000 0.604 59 T N -0.099 114.468 114.554 0.022 0.000 2.766 59 T HA 0.145 4.453 4.350 -0.069 0.000 0.295 59 T C 0.896 175.599 174.700 0.006 0.000 1.024 59 T CA -0.226 61.876 62.100 0.003 0.000 1.018 59 T CB 0.632 69.508 68.868 0.014 0.000 1.002 59 T HN 0.748 nan 8.240 nan 0.000 0.532 60 E N 0.465 120.664 120.200 -0.002 0.000 2.110 60 E HA -0.167 4.141 4.350 -0.069 0.000 0.193 60 E C 2.173 178.779 176.600 0.010 0.000 0.988 60 E CA 0.968 57.369 56.400 0.001 0.000 0.804 60 E CB -0.083 29.615 29.700 -0.003 0.000 0.745 60 E HN 0.534 nan 8.360 nan 0.000 0.458 61 N N 0.747 119.454 118.700 0.010 0.000 2.166 61 N HA -0.161 4.538 4.740 -0.069 0.000 0.186 61 N C 1.742 177.262 175.510 0.016 0.000 1.019 61 N CA 1.022 54.079 53.050 0.012 0.000 0.856 61 N CB -0.067 38.425 38.487 0.010 0.000 0.993 61 N HN 0.289 nan 8.380 nan 0.000 0.426 62 Q N 0.735 120.550 119.800 0.025 0.000 2.119 62 Q HA -0.049 4.250 4.340 -0.069 0.000 0.201 62 Q C 1.731 177.748 176.000 0.028 0.000 0.972 62 Q CA 0.935 56.755 55.803 0.029 0.000 0.847 62 Q CB 0.047 28.823 28.738 0.064 0.000 0.903 62 Q HN 0.452 nan 8.270 nan 0.000 0.433 63 E N 0.718 120.937 120.200 0.031 0.000 2.072 63 E HA -0.191 4.117 4.350 -0.069 0.000 0.191 63 E C 1.900 178.539 176.600 0.065 0.000 0.985 63 E CA 0.811 57.232 56.400 0.035 0.000 0.801 63 E CB -0.005 29.703 29.700 0.013 0.000 0.750 63 E HN 0.182 nan 8.360 nan 0.000 0.452 64 K N 0.437 120.870 120.400 0.055 0.000 2.057 64 K HA -0.120 4.158 4.320 -0.069 0.000 0.207 64 K C 2.190 178.832 176.600 0.071 0.000 1.049 64 K CA 1.386 57.720 56.287 0.079 0.000 0.931 64 K CB -0.221 32.306 32.500 0.046 0.000 0.714 64 K HN 0.131 nan 8.250 nan 0.000 0.440 65 G N 0.391 109.206 108.800 0.025 0.000 2.402 65 G HA2 -0.239 3.680 3.960 -0.069 0.000 0.216 65 G HA3 -0.239 3.680 3.960 -0.069 0.000 0.216 65 G C 1.562 176.445 174.900 -0.027 0.000 1.162 65 G CA 0.877 45.966 45.100 -0.018 0.000 0.777 65 G HN 0.431 nan 8.290 nan 0.000 0.539 66 A N 0.048 122.869 122.820 0.001 0.000 1.902 66 A HA -0.079 4.200 4.320 -0.069 0.000 0.217 66 A C 2.250 179.838 177.584 0.007 0.000 1.181 66 A CA 1.808 53.832 52.037 -0.021 0.000 0.623 66 A CB -0.721 18.277 19.000 -0.004 0.000 0.818 66 A HN 0.451 nan 8.150 nan 0.000 0.443 67 Y N 0.647 120.933 120.300 -0.024 0.000 2.181 67 Y HA -0.178 4.344 4.550 -0.047 0.000 0.288 67 Y C 2.423 178.302 175.900 -0.036 0.000 1.146 67 Y CA 2.046 60.157 58.100 0.018 0.000 1.164 67 Y CB -0.522 37.984 38.460 0.075 0.000 0.982 67 Y HN 0.314 nan 8.280 nan 0.000 0.515 68 R N 0.185 120.571 120.500 -0.191 0.000 2.083 68 R HA -0.134 4.164 4.340 -0.069 0.000 0.237 68 R C 2.110 178.276 176.300 -0.223 0.000 1.137 68 R CA 2.253 58.196 56.100 -0.263 0.000 0.951 68 R CB -1.140 29.080 30.300 -0.133 0.000 0.851 68 R HN 0.284 nan 8.270 nan 0.000 0.434 69 V N 0.478 120.294 119.914 -0.164 0.000 2.358 69 V HA -0.181 3.898 4.120 -0.069 0.000 0.246 69 V C 2.321 178.340 176.094 -0.125 0.000 1.047 69 V CA 1.941 64.166 62.300 -0.125 0.000 1.035 69 V CB -0.404 31.345 31.823 -0.123 0.000 0.658 69 V HN 0.303 nan 8.190 nan 0.000 0.452 70 I N -0.059 120.384 120.570 -0.213 0.000 2.226 70 I HA -0.245 3.883 4.170 -0.069 0.000 0.245 70 I C 2.616 178.493 176.117 -0.400 0.000 1.100 70 I CA 1.822 62.922 61.300 -0.334 0.000 1.374 70 I CB -0.338 37.340 38.000 -0.537 0.000 1.057 70 I HN 0.392 nan 8.210 nan 0.000 0.413 71 E N 0.362 120.333 120.200 -0.382 0.000 2.110 71 E HA -0.310 3.999 4.350 -0.069 0.000 0.193 71 E C 2.263 178.715 176.600 -0.247 0.000 0.988 71 E CA 1.195 57.379 56.400 -0.360 0.000 0.804 71 E CB -0.143 29.252 29.700 -0.508 0.000 0.745 71 E HN 0.543 nan 8.360 nan 0.000 0.458 72 H N 0.692 119.607 119.070 -0.258 0.000 2.353 72 H HA -0.106 4.407 4.556 -0.072 0.000 0.300 72 H C 2.192 177.436 175.328 -0.141 0.000 1.090 72 H CA 1.450 57.394 56.048 -0.172 0.000 1.327 72 H CB -0.029 29.649 29.762 -0.140 0.000 1.383 72 H HN 0.220 nan 8.280 nan 0.000 0.508 73 L N 0.226 121.360 121.223 -0.148 0.000 2.093 73 L HA -0.147 4.152 4.340 -0.069 0.000 0.208 73 L C 2.805 179.560 176.870 -0.193 0.000 1.085 73 L CA 0.770 55.541 54.840 -0.115 0.000 0.755 73 L CB -0.279 41.818 42.059 0.062 0.000 0.904 73 L HN 0.242 nan 8.230 nan 0.000 0.435 74 I N -0.274 120.069 120.570 -0.379 0.000 2.315 74 I HA -0.267 3.862 4.170 -0.069 0.000 0.248 74 I C 2.480 178.456 176.117 -0.234 0.000 1.117 74 I CA 1.390 62.428 61.300 -0.438 0.000 1.404 74 I CB -0.129 37.487 38.000 -0.641 0.000 1.071 74 I HN 0.193 nan 8.210 nan 0.000 0.419 75 K N 0.200 120.456 120.400 -0.240 0.000 2.137 75 K HA 0.011 4.289 4.320 -0.069 0.000 0.202 75 K C 1.391 177.881 176.600 -0.183 0.000 1.052 75 K CA 0.956 57.134 56.287 -0.181 0.000 0.961 75 K CB 0.070 32.467 32.500 -0.170 0.000 0.741 75 K HN 0.312 nan 8.250 nan 0.000 0.452 76 N N -0.053 118.472 118.700 -0.292 0.000 2.227 76 N HA 0.011 4.710 4.740 -0.069 0.000 0.196 76 N C -0.290 175.108 175.510 -0.187 0.000 1.142 76 N CA 0.438 53.320 53.050 -0.280 0.000 0.887 76 N CB 1.137 39.328 38.487 -0.494 0.000 1.022 76 N HN 0.044 nan 8.380 nan 0.000 0.500 77 E N 0.801 120.910 120.200 -0.150 0.000 4.139 77 E HA 0.222 4.531 4.350 -0.069 0.000 0.227 77 E C 0.835 177.462 176.600 0.045 0.000 1.187 77 E CA -0.090 56.289 56.400 -0.034 0.000 1.324 77 E CB 0.302 29.999 29.700 -0.004 0.000 1.207 77 E HN 0.175 nan 8.360 nan 0.000 0.422 78 I N 0.098 120.696 120.570 0.046 0.000 2.248 78 I HA -0.330 3.798 4.170 -0.069 0.000 0.248 78 I C 1.867 178.088 176.117 0.173 0.000 1.107 78 I CA 1.429 62.810 61.300 0.134 0.000 1.373 78 I CB -0.072 37.985 38.000 0.095 0.000 1.055 78 I HN 0.081 nan 8.210 nan 0.000 0.418 79 E N 0.977 121.238 120.200 0.101 0.000 2.106 79 E HA -0.125 4.183 4.350 -0.069 0.000 0.192 79 E C 2.220 178.869 176.600 0.082 0.000 0.984 79 E CA 1.112 57.559 56.400 0.078 0.000 0.806 79 E CB -0.246 29.483 29.700 0.049 0.000 0.750 79 E HN 0.471 nan 8.360 nan 0.000 0.458 80 I N 0.295 120.926 120.570 0.101 0.000 2.226 80 I HA -0.234 3.895 4.170 -0.069 0.000 0.245 80 I C 2.300 178.509 176.117 0.155 0.000 1.100 80 I CA 0.998 62.363 61.300 0.108 0.000 1.374 80 I CB -0.356 37.709 38.000 0.109 0.000 1.057 80 I HN 0.359 nan 8.210 nan 0.000 0.413 81 W N 2.519 123.825 121.300 0.010 0.000 2.318 81 W HA -0.302 4.308 4.660 -0.083 0.000 0.313 81 W C 2.518 179.057 176.519 0.033 0.000 1.221 81 W CA 1.418 58.771 57.345 0.013 0.000 1.266 81 W CB -0.221 29.240 29.460 0.001 0.000 1.150 81 W HN 0.044 nan 8.180 nan 0.000 0.496 82 R N 0.467 120.918 120.500 -0.083 0.000 2.081 82 R HA -0.214 4.084 4.340 -0.069 0.000 0.235 82 R C 2.439 178.627 176.300 -0.187 0.000 1.131 82 R CA 2.323 58.290 56.100 -0.221 0.000 0.960 82 R CB -0.665 29.601 30.300 -0.056 0.000 0.856 82 R HN 0.477 nan 8.270 nan 0.000 0.436 83 E N 0.570 120.722 120.200 -0.081 0.000 2.106 83 E HA -0.197 4.112 4.350 -0.069 0.000 0.192 83 E C 1.812 178.382 176.600 -0.050 0.000 0.984 83 E CA 1.116 57.487 56.400 -0.049 0.000 0.806 83 E CB -0.321 29.378 29.700 -0.002 0.000 0.750 83 E HN 0.309 nan 8.360 nan 0.000 0.458 84 L N 0.898 122.093 121.223 -0.048 0.000 2.027 84 L HA -0.113 4.185 4.340 -0.069 0.000 0.206 84 L C 2.930 179.768 176.870 -0.054 0.000 1.074 84 L CA 1.654 56.506 54.840 0.020 0.000 0.745 84 L CB -0.586 41.502 42.059 0.048 0.000 0.898 84 L HN 0.274 nan 8.230 nan 0.000 0.433 85 T N -0.627 113.715 114.554 -0.353 0.000 2.821 85 T HA -0.123 4.185 4.350 -0.069 0.000 0.267 85 T C 1.834 176.418 174.700 -0.193 0.000 1.046 85 T CA 1.297 63.147 62.100 -0.416 0.000 1.139 85 T CB 0.015 68.274 68.868 -1.014 0.000 0.871 85 T HN 0.407 nan 8.240 nan 0.000 0.454 86 A N 0.913 123.623 122.820 -0.183 0.000 1.930 86 A HA 0.001 4.279 4.320 -0.069 0.000 0.217 86 A C 2.287 179.820 177.584 -0.084 0.000 1.175 86 A CA 1.792 53.763 52.037 -0.111 0.000 0.627 86 A CB -0.478 18.461 19.000 -0.102 0.000 0.815 86 A HN 0.556 nan 8.150 nan 0.000 0.443 87 K N -2.021 118.328 120.400 -0.085 0.000 2.044 87 K HA -0.071 4.208 4.320 -0.069 0.000 0.204 87 K C 1.521 177.976 176.600 -0.241 0.000 1.049 87 K CA 1.285 57.469 56.287 -0.172 0.000 0.945 87 K CB -0.181 32.193 32.500 -0.210 0.000 0.724 87 K HN 0.496 nan 8.250 nan 0.000 0.440 88 Y N -0.250 120.032 120.300 -0.030 0.000 2.510 88 Y HA 0.080 4.589 4.550 -0.069 0.000 0.273 88 Y C 0.360 176.282 175.900 0.037 0.000 1.119 88 Y CA 0.279 58.382 58.100 0.005 0.000 1.286 88 Y CB 0.701 39.167 38.460 0.010 0.000 1.061 88 Y HN 0.043 nan 8.280 nan 0.000 0.542 89 D N -0.493 119.989 120.400 0.135 0.000 2.739 89 D HA 0.195 4.793 4.640 -0.069 0.000 0.335 89 D C -2.223 174.102 176.300 0.041 0.000 1.216 89 D CA -2.153 51.923 54.000 0.127 0.000 0.808 89 D CB 0.664 41.577 40.800 0.188 0.000 1.121 89 D HN -0.017 nan 8.370 nan 0.000 0.499 90 P HA -0.094 nan 4.420 nan 0.000 0.218 90 P C 1.247 178.540 177.300 -0.012 0.000 1.149 90 P CA 1.160 64.251 63.100 -0.016 0.000 0.817 90 P CB -0.114 31.570 31.700 -0.026 0.000 0.785 91 T N -4.852 109.700 114.554 -0.003 0.000 3.129 91 T HA 0.305 4.614 4.350 -0.069 0.000 0.251 91 T C 1.299 175.985 174.700 -0.023 0.000 1.117 91 T CA 0.349 62.439 62.100 -0.016 0.000 1.034 91 T CB -1.320 67.535 68.868 -0.022 0.000 0.968 91 T HN 0.256 nan 8.240 nan 0.000 0.526 92 G N 2.112 110.910 108.800 -0.005 0.000 2.295 92 G HA2 -0.288 3.631 3.960 -0.069 0.000 0.287 92 G HA3 -0.288 3.631 3.960 -0.069 0.000 0.287 92 G C 0.744 175.621 174.900 -0.039 0.000 1.055 92 G CA 0.234 45.339 45.100 0.008 0.000 0.922 92 G HN 0.499 nan 8.290 nan 0.000 0.503 93 N N -0.855 117.778 118.700 -0.111 0.000 2.166 93 N HA -0.091 4.608 4.740 -0.069 0.000 0.186 93 N C 1.521 176.704 175.510 -0.545 0.000 1.019 93 N CA 1.910 54.706 53.050 -0.422 0.000 0.856 93 N CB -0.115 38.010 38.487 -0.603 0.000 0.993 93 N HN 0.814 nan 8.380 nan 0.000 0.426 94 W N 0.253 121.649 121.300 0.159 0.000 2.871 94 W HA 0.369 5.016 4.660 -0.021 0.000 0.340 94 W C 2.142 178.877 176.519 0.359 0.000 1.058 94 W CA -0.801 56.683 57.345 0.232 0.000 1.633 94 W CB 0.081 29.770 29.460 0.382 0.000 1.067 94 W HN -0.099 nan 8.180 nan 0.000 0.554 95 R N 2.032 122.814 120.500 0.470 0.000 2.097 95 R HA -0.232 4.067 4.340 -0.069 0.000 0.236 95 R C 2.109 178.697 176.300 0.480 0.000 1.135 95 R CA 2.249 58.661 56.100 0.521 0.000 0.934 95 R CB -0.266 30.188 30.300 0.257 0.000 0.846 95 R HN 0.084 nan 8.270 nan 0.000 0.431 96 K N 0.397 120.966 120.400 0.281 0.000 2.097 96 K HA -0.149 4.129 4.320 -0.069 0.000 0.205 96 K C 1.981 178.695 176.600 0.190 0.000 1.050 96 K CA 1.580 57.991 56.287 0.207 0.000 0.938 96 K CB 0.066 32.636 32.500 0.117 0.000 0.718 96 K HN 0.132 nan 8.250 nan 0.000 0.442 97 K N -0.457 120.050 120.400 0.178 0.000 2.044 97 K HA -0.197 4.081 4.320 -0.069 0.000 0.210 97 K C 2.102 178.754 176.600 0.087 0.000 1.049 97 K CA 1.930 58.277 56.287 0.101 0.000 0.927 97 K CB -0.252 32.297 32.500 0.081 0.000 0.713 97 K HN 0.189 nan 8.250 nan 0.000 0.443 98 Y N 1.302 121.739 120.300 0.228 0.000 2.263 98 Y HA -0.123 4.399 4.550 -0.046 0.000 0.292 98 Y C 2.120 178.049 175.900 0.049 0.000 1.130 98 Y CA 1.142 59.328 58.100 0.144 0.000 1.179 98 Y CB -0.049 38.496 38.460 0.142 0.000 0.998 98 Y HN 0.147 nan 8.280 nan 0.000 0.532 99 E N -0.129 120.213 120.200 0.236 0.000 2.077 99 E HA -0.201 4.108 4.350 -0.069 0.000 0.193 99 E C 1.574 178.229 176.600 0.091 0.000 0.989 99 E CA 1.339 57.805 56.400 0.110 0.000 0.800 99 E CB -0.110 29.701 29.700 0.184 0.000 0.746 99 E HN 0.416 nan 8.360 nan 0.000 0.452 100 D N 0.325 120.787 120.400 0.103 0.000 2.123 100 D HA -0.133 4.465 4.640 -0.069 0.000 0.196 100 D C 1.908 178.244 176.300 0.061 0.000 0.992 100 D CA 0.978 55.019 54.000 0.068 0.000 0.833 100 D CB -0.117 40.715 40.800 0.055 0.000 0.954 100 D HN 0.073 nan 8.370 nan 0.000 0.455 101 R N 0.620 121.166 120.500 0.077 0.000 2.092 101 R HA 0.100 4.398 4.340 -0.069 0.000 0.231 101 R C 1.306 177.692 176.300 0.143 0.000 1.119 101 R CA 0.731 56.886 56.100 0.090 0.000 0.970 101 R CB -0.178 30.168 30.300 0.077 0.000 0.864 101 R HN 0.080 nan 8.270 nan 0.000 0.440 102 A N 0.000 122.899 122.820 0.132 0.000 2.254 102 A HA 0.000 4.279 4.320 -0.069 0.000 0.244 102 A CA 0.000 52.072 52.037 0.057 0.000 0.836 102 A CB 0.000 18.972 19.000 -0.047 0.000 0.831 102 A HN 0.000 nan 8.150 nan 0.000 0.486