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 3k7u_1_C DATA FIRST_RESID 21 DATA SEQUENCE SVNSVTLVGV VHDIQSGFVY EDAVTQFTLT TTSIXXXXXX XXXXXEKDHH DATA SEQUENCE TIRCFGELFS AEVKQKVKEG NVVCVNGRLR LSPQLEPSXX XXXYFPYIQV DATA SEQUENCE QPPHGQVAVI HGDR 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.573 174.600 -0.045 0.000 1.055 21 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 21 S CB 0.000 63.175 63.200 -0.043 0.000 0.593 22 V N 1.246 121.127 119.914 -0.056 0.000 3.647 22 V HA 0.574 4.669 4.120 -0.043 0.000 0.279 22 V C 0.377 176.438 176.094 -0.054 0.000 1.314 22 V CA 0.545 62.815 62.300 -0.050 0.000 1.125 22 V CB -0.281 31.512 31.823 -0.050 0.000 0.907 22 V HN 0.696 nan 8.190 nan 0.000 0.434 23 N N 0.595 119.257 118.700 -0.062 0.000 2.747 23 N HA 0.305 5.020 4.740 -0.043 0.000 0.262 23 N C -1.613 173.859 175.510 -0.063 0.000 1.261 23 N CA 0.373 53.382 53.050 -0.068 0.000 0.809 23 N CB 1.845 40.282 38.487 -0.084 0.000 1.450 23 N HN 0.294 nan 8.380 nan 0.000 0.560 24 S N 2.318 117.987 115.700 -0.052 0.000 2.614 24 S HA 0.738 5.183 4.470 -0.043 0.000 0.288 24 S C -1.337 173.237 174.600 -0.044 0.000 1.137 24 S CA -0.330 57.845 58.200 -0.042 0.000 0.992 24 S CB 0.882 64.063 63.200 -0.031 0.000 1.026 24 S HN 0.139 nan 8.310 nan 0.000 0.486 25 V N 4.783 124.671 119.914 -0.045 0.000 2.656 25 V HA 0.496 4.591 4.120 -0.043 0.000 0.307 25 V C -0.212 175.854 176.094 -0.047 0.000 1.051 25 V CA -0.515 61.751 62.300 -0.057 0.000 0.893 25 V CB 2.638 34.413 31.823 -0.081 0.000 0.999 25 V HN 0.397 nan 8.190 nan 0.000 0.426 26 T N 6.617 121.140 114.554 -0.051 0.000 2.809 26 T HA 0.681 5.006 4.350 -0.043 0.000 0.284 26 T C -0.582 174.080 174.700 -0.063 0.000 0.992 26 T CA -0.133 61.943 62.100 -0.039 0.000 0.957 26 T CB 0.315 69.170 68.868 -0.021 0.000 0.942 26 T HN -0.078 nan 8.240 nan 0.000 0.439 27 L N 2.986 124.171 121.223 -0.063 0.000 2.408 27 L HA 0.761 5.075 4.340 -0.043 0.000 0.268 27 L C -0.875 175.986 176.870 -0.015 0.000 0.986 27 L CA -1.237 53.551 54.840 -0.085 0.000 0.820 27 L CB 2.263 44.207 42.059 -0.190 0.000 1.303 27 L HN 0.330 nan 8.230 nan 0.000 0.411 28 V N 1.738 121.653 119.914 0.001 0.000 2.444 28 V HA 0.942 5.037 4.120 -0.043 0.000 0.294 28 V C 0.279 176.397 176.094 0.041 0.000 1.022 28 V CA -0.168 62.148 62.300 0.026 0.000 0.850 28 V CB 1.232 33.066 31.823 0.018 0.000 0.992 28 V HN 1.005 nan 8.190 nan 0.000 0.426 29 G N 3.199 112.032 108.800 0.056 0.000 2.500 29 G HA2 0.563 4.498 3.960 -0.043 0.000 0.299 29 G HA3 0.563 4.498 3.960 -0.043 0.000 0.299 29 G C -1.722 173.204 174.900 0.044 0.000 1.242 29 G CA -0.411 44.727 45.100 0.063 0.000 0.859 29 G HN 0.489 nan 8.290 nan 0.000 0.481 30 V N 0.276 120.213 119.914 0.037 0.000 2.513 30 V HA 0.593 4.687 4.120 -0.043 0.000 0.299 30 V C 0.167 176.157 176.094 -0.173 0.000 1.035 30 V CA -0.678 61.579 62.300 -0.072 0.000 0.889 30 V CB 1.517 33.299 31.823 -0.069 0.000 0.988 30 V HN 0.568 nan 8.190 nan 0.000 0.440 31 V N 4.941 124.685 119.914 -0.284 0.000 2.607 31 V HA 0.499 4.594 4.120 -0.043 0.000 0.289 31 V C -0.242 175.545 176.094 -0.512 0.000 1.053 31 V CA -0.263 61.887 62.300 -0.251 0.000 0.996 31 V CB 0.994 32.614 31.823 -0.338 0.000 0.995 31 V HN 0.879 nan 8.190 nan 0.000 0.476 32 H N 2.264 121.404 119.070 0.116 0.000 3.012 32 H HA 0.301 4.831 4.556 -0.043 0.000 0.367 32 H C -0.825 174.561 175.328 0.097 0.000 1.211 32 H CA -0.780 55.316 56.048 0.080 0.000 1.139 32 H CB 1.862 31.672 29.762 0.080 0.000 1.838 32 H HN 0.690 nan 8.280 nan 0.000 0.550 33 D N 1.160 121.673 120.400 0.188 0.000 2.705 33 D HA -0.161 4.453 4.640 -0.043 0.000 0.240 33 D C -0.169 176.199 176.300 0.113 0.000 1.137 33 D CA 0.591 54.663 54.000 0.120 0.000 0.677 33 D CB -1.479 39.385 40.800 0.107 0.000 1.049 33 D HN 0.398 nan 8.370 nan 0.000 0.427 34 I N 0.933 121.548 120.570 0.074 0.000 2.556 34 I HA 0.041 4.186 4.170 -0.043 0.000 0.284 34 I C 1.117 177.249 176.117 0.024 0.000 1.114 34 I CA 0.689 62.024 61.300 0.059 0.000 1.418 34 I CB 0.445 38.422 38.000 -0.039 0.000 1.394 34 I HN 0.105 nan 8.210 nan 0.000 0.552 35 Q N 4.162 123.973 119.800 0.018 0.000 2.590 35 Q HA 0.670 4.984 4.340 -0.043 0.000 0.295 35 Q C -1.445 174.521 176.000 -0.057 0.000 0.973 35 Q CA -1.028 54.763 55.803 -0.021 0.000 0.768 35 Q CB 2.031 30.760 28.738 -0.015 0.000 1.479 35 Q HN 0.478 nan 8.270 nan 0.000 0.419 36 S N -1.249 114.404 115.700 -0.078 0.000 2.599 36 S HA 0.985 5.429 4.470 -0.043 0.000 0.287 36 S C -0.615 173.901 174.600 -0.139 0.000 1.105 36 S CA 0.385 58.505 58.200 -0.132 0.000 0.899 36 S CB 1.799 64.922 63.200 -0.128 0.000 1.100 36 S HN 1.143 nan 8.310 nan 0.000 0.482 37 G N 1.489 110.146 108.800 -0.238 0.000 2.441 37 G HA2 0.433 4.367 3.960 -0.043 0.000 0.225 37 G HA3 0.433 4.367 3.960 -0.043 0.000 0.225 37 G C -2.201 172.429 174.900 -0.451 0.000 1.200 37 G CA -0.536 44.443 45.100 -0.201 0.000 0.947 37 G HN 0.605 nan 8.290 nan 0.000 0.484 38 F N -0.120 119.804 119.950 -0.045 0.000 2.585 38 F HA 0.545 5.045 4.527 -0.045 0.000 0.319 38 F C 0.937 176.718 175.800 -0.032 0.000 1.165 38 F CA -0.618 57.373 58.000 -0.015 0.000 0.949 38 F CB 2.253 41.262 39.000 0.015 0.000 1.218 38 F HN 0.290 nan 8.300 nan 0.000 0.453 39 V N 2.592 122.576 119.914 0.116 0.000 2.251 39 V HA -0.217 3.877 4.120 -0.043 0.000 0.237 39 V C 0.914 177.025 176.094 0.029 0.000 1.040 39 V CA 1.880 64.201 62.300 0.034 0.000 1.005 39 V CB -0.211 31.645 31.823 0.056 0.000 0.645 39 V HN 0.756 nan 8.190 nan 0.000 0.458 40 Y N -0.002 120.395 120.300 0.161 0.000 2.581 40 Y HA 0.192 4.718 4.550 -0.039 0.000 0.221 40 Y C 2.344 178.340 175.900 0.160 0.000 1.013 40 Y CA 0.631 58.810 58.100 0.131 0.000 1.293 40 Y CB 0.012 38.541 38.460 0.114 0.000 1.082 40 Y HN 0.096 nan 8.280 nan 0.000 0.482 41 E N -0.011 120.425 120.200 0.394 0.000 2.511 41 E HA 0.121 4.446 4.350 -0.043 0.000 0.209 41 E C -0.866 175.980 176.600 0.409 0.000 0.986 41 E CA 0.194 56.767 56.400 0.287 0.000 0.974 41 E CB 0.214 30.015 29.700 0.168 0.000 1.030 41 E HN 0.465 nan 8.360 nan 0.000 0.490 42 D N 1.542 122.190 120.400 0.414 0.000 2.264 42 D HA 0.324 4.938 4.640 -0.043 0.000 0.250 42 D C -0.250 176.190 176.300 0.233 0.000 1.113 42 D CA -0.127 54.091 54.000 0.363 0.000 0.871 42 D CB 1.320 42.378 40.800 0.430 0.000 1.167 42 D HN 0.033 nan 8.370 nan 0.000 0.447 43 A N 2.071 124.879 122.820 -0.020 0.000 2.462 43 A HA 0.457 4.751 4.320 -0.043 0.000 0.243 43 A C -0.300 177.080 177.584 -0.339 0.000 1.076 43 A CA -0.260 51.452 52.037 -0.540 0.000 0.773 43 A CB 0.584 19.280 19.000 -0.506 0.000 1.010 43 A HN 0.451 nan 8.150 nan 0.000 0.493 44 V N 2.551 122.194 119.914 -0.452 0.000 2.777 44 V HA 0.549 4.644 4.120 -0.043 0.000 0.306 44 V C -0.306 175.560 176.094 -0.381 0.000 1.112 44 V CA -0.278 61.722 62.300 -0.499 0.000 0.917 44 V CB 2.506 33.968 31.823 -0.602 0.000 1.018 44 V HN 1.015 nan 8.190 nan 0.000 0.426 45 T N 6.425 120.775 114.554 -0.339 0.000 2.795 45 T HA 0.523 4.847 4.350 -0.043 0.000 0.282 45 T C -0.674 173.918 174.700 -0.181 0.000 0.980 45 T CA -0.169 61.798 62.100 -0.220 0.000 1.012 45 T CB 1.283 70.041 68.868 -0.184 0.000 0.936 45 T HN 0.811 nan 8.240 nan 0.000 0.457 46 Q N 3.026 122.765 119.800 -0.101 0.000 2.365 46 Q HA 0.705 5.020 4.340 -0.043 0.000 0.269 46 Q C -1.585 174.470 176.000 0.091 0.000 1.061 46 Q CA -0.942 54.799 55.803 -0.103 0.000 0.816 46 Q CB 1.313 29.962 28.738 -0.147 0.000 1.325 46 Q HN 0.711 nan 8.270 nan 0.000 0.446 47 F N -1.530 118.397 119.950 -0.038 0.000 2.686 47 F HA 0.636 5.139 4.527 -0.040 0.000 0.311 47 F C -1.267 174.562 175.800 0.049 0.000 1.128 47 F CA -0.966 57.033 58.000 -0.001 0.000 0.946 47 F CB 1.586 40.576 39.000 -0.017 0.000 1.336 47 F HN 0.276 nan 8.300 nan 0.000 0.457 48 T N 2.887 117.643 114.554 0.337 0.000 2.795 48 T HA 0.587 4.911 4.350 -0.043 0.000 0.282 48 T C -1.394 173.535 174.700 0.380 0.000 0.980 48 T CA -0.328 61.933 62.100 0.267 0.000 1.012 48 T CB 1.262 70.278 68.868 0.246 0.000 0.936 48 T HN 0.672 nan 8.240 nan 0.000 0.457 49 L N 4.042 125.455 121.223 0.317 0.000 2.343 49 L HA 0.498 4.812 4.340 -0.043 0.000 0.278 49 L C -0.197 176.858 176.870 0.308 0.000 0.996 49 L CA -0.120 54.913 54.840 0.323 0.000 0.831 49 L CB 1.397 43.629 42.059 0.288 0.000 1.232 49 L HN 0.542 nan 8.230 nan 0.000 0.413 50 T N 3.373 118.087 114.554 0.267 0.000 2.728 50 T HA 0.464 4.789 4.350 -0.043 0.000 0.296 50 T C 0.186 174.961 174.700 0.126 0.000 0.940 50 T CA -0.216 61.985 62.100 0.168 0.000 1.013 50 T CB 0.348 69.360 68.868 0.239 0.000 0.912 50 T HN 0.763 nan 8.240 nan 0.000 0.484 51 T N 0.774 115.399 114.554 0.118 0.000 2.902 51 T HA 0.646 4.970 4.350 -0.043 0.000 0.283 51 T C -0.236 174.477 174.700 0.023 0.000 1.009 51 T CA -0.810 61.351 62.100 0.101 0.000 1.051 51 T CB 1.298 70.274 68.868 0.179 0.000 0.999 51 T HN 0.364 nan 8.240 nan 0.000 0.474 52 T N 2.414 116.983 114.554 0.026 0.000 2.890 52 T HA 0.573 4.898 4.350 -0.043 0.000 0.295 52 T C -0.651 174.057 174.700 0.013 0.000 0.993 52 T CA -0.670 61.435 62.100 0.009 0.000 0.979 52 T CB 1.354 70.231 68.868 0.016 0.000 0.967 52 T HN 0.691 nan 8.240 nan 0.000 0.441 53 S N 2.960 118.665 115.700 0.008 0.000 2.513 53 S HA 0.737 5.182 4.470 -0.043 0.000 0.299 53 S C -0.231 174.372 174.600 0.005 0.000 1.087 53 S CA -0.738 57.467 58.200 0.008 0.000 1.012 53 S CB 1.044 64.250 63.200 0.010 0.000 1.044 53 S HN 0.556 nan 8.310 nan 0.000 0.485 67 K N 2.864 123.223 120.400 -0.068 0.000 2.324 67 K HA 0.436 4.730 4.320 -0.043 0.000 0.253 67 K C -1.440 175.001 176.600 -0.265 0.000 0.932 67 K CA -0.704 55.489 56.287 -0.156 0.000 0.799 67 K CB 1.286 33.699 32.500 -0.145 0.000 1.154 67 K HN 0.331 nan 8.250 nan 0.000 0.425 68 D N 1.808 121.983 120.400 -0.375 0.000 2.780 68 D HA 0.204 4.819 4.640 -0.043 0.000 0.242 68 D C -0.959 174.924 176.300 -0.696 0.000 1.135 68 D CA -0.553 53.147 54.000 -0.501 0.000 0.859 68 D CB 1.450 41.982 40.800 -0.447 0.000 1.530 68 D HN 0.519 nan 8.370 nan 0.000 0.493 69 H N 2.000 120.895 119.070 -0.291 0.000 2.700 69 H HA 0.192 4.721 4.556 -0.044 0.000 0.269 69 H C 0.032 175.277 175.328 -0.138 0.000 1.222 69 H CA -0.219 55.750 56.048 -0.132 0.000 1.254 69 H CB 0.431 30.169 29.762 -0.041 0.000 1.413 69 H HN 0.304 nan 8.280 nan 0.000 0.507 70 H N 1.456 120.593 119.070 0.111 0.000 2.481 70 H HA 0.168 4.699 4.556 -0.041 0.000 0.339 70 H C 0.226 175.583 175.328 0.048 0.000 1.131 70 H CA -0.224 55.862 56.048 0.063 0.000 1.301 70 H CB 1.360 31.137 29.762 0.025 0.000 1.476 70 H HN 0.319 nan 8.280 nan 0.000 0.529 71 T N 4.678 119.323 114.554 0.152 0.000 2.743 71 T HA 0.250 4.574 4.350 -0.043 0.000 0.292 71 T C 0.547 175.249 174.700 0.004 0.000 0.972 71 T CA -0.640 61.498 62.100 0.064 0.000 0.967 71 T CB 0.117 69.038 68.868 0.088 0.000 0.926 71 T HN 0.257 nan 8.240 nan 0.000 0.459 72 I N 3.875 124.301 120.570 -0.241 0.000 2.377 72 I HA 0.454 4.599 4.170 -0.043 0.000 0.293 72 I C 0.475 176.372 176.117 -0.368 0.000 0.987 72 I CA -0.795 60.263 61.300 -0.403 0.000 1.185 72 I CB 1.262 38.628 38.000 -1.057 0.000 1.341 72 I HN 0.462 nan 8.210 nan 0.000 0.455 73 R N 4.570 125.000 120.500 -0.116 0.000 2.476 73 R HA 0.544 4.858 4.340 -0.043 0.000 0.305 73 R C -1.395 174.852 176.300 -0.089 0.000 0.965 73 R CA -0.446 55.535 56.100 -0.198 0.000 0.867 73 R CB 1.897 32.054 30.300 -0.239 0.000 1.176 73 R HN 0.570 nan 8.270 nan 0.000 0.447 74 C N 3.946 123.117 119.300 -0.214 0.000 2.281 74 C HA 0.537 4.971 4.460 -0.043 0.000 0.325 74 C C -0.298 174.629 174.990 -0.104 0.000 1.282 74 C CA -0.769 58.259 59.018 0.017 0.000 1.640 74 C CB -0.628 26.953 27.740 -0.266 0.000 2.288 74 C HN 0.657 nan 8.230 nan 0.000 0.507 75 F N 1.608 121.719 119.950 0.268 0.000 2.470 75 F HA 0.801 5.301 4.527 -0.046 0.000 0.329 75 F C 0.837 176.778 175.800 0.236 0.000 1.072 75 F CA 0.469 58.579 58.000 0.184 0.000 0.989 75 F CB 1.644 40.743 39.000 0.166 0.000 1.193 75 F HN 0.924 nan 8.300 nan 0.000 0.481 76 G N 1.949 110.946 108.800 0.328 0.000 2.742 76 G HA2 -0.128 3.806 3.960 -0.043 0.000 0.686 76 G HA3 -0.128 3.806 3.960 -0.043 0.000 0.686 76 G C -0.074 174.907 174.900 0.135 0.000 1.220 76 G CA -0.492 44.749 45.100 0.234 0.000 0.783 76 G HN 0.746 nan 8.290 nan 0.000 0.646 77 E N 0.284 120.544 120.200 0.100 0.000 2.077 77 E HA -0.067 4.258 4.350 -0.043 0.000 0.193 77 E C 2.504 179.131 176.600 0.044 0.000 0.989 77 E CA 1.540 57.969 56.400 0.048 0.000 0.800 77 E CB -0.071 29.671 29.700 0.069 0.000 0.746 77 E HN 0.560 nan 8.360 nan 0.000 0.452 78 L N -0.363 120.910 121.223 0.084 0.000 2.095 78 L HA -0.065 4.250 4.340 -0.043 0.000 0.204 78 L C 2.366 179.315 176.870 0.131 0.000 1.080 78 L CA 0.600 55.492 54.840 0.088 0.000 0.759 78 L CB -0.442 41.672 42.059 0.092 0.000 0.914 78 L HN 0.224 nan 8.230 nan 0.000 0.439 79 F N 1.605 121.564 119.950 0.016 0.000 2.128 79 F HA -0.206 4.295 4.527 -0.043 0.000 0.295 79 F C 2.844 178.649 175.800 0.008 0.000 1.100 79 F CA 1.287 59.300 58.000 0.021 0.000 1.260 79 F CB -0.584 38.443 39.000 0.044 0.000 1.009 79 F HN 0.110 nan 8.300 nan 0.000 0.476 80 S N 0.761 116.370 115.700 -0.152 0.000 2.387 80 S HA -0.242 4.203 4.470 -0.043 0.000 0.230 80 S C 2.237 176.701 174.600 -0.227 0.000 1.035 80 S CA 1.209 59.239 58.200 -0.282 0.000 1.014 80 S CB -1.387 61.685 63.200 -0.214 0.000 0.836 80 S HN 0.483 nan 8.310 nan 0.000 0.466 81 A N 1.715 124.457 122.820 -0.129 0.000 1.898 81 A HA 0.041 4.335 4.320 -0.043 0.000 0.214 81 A C 2.136 179.664 177.584 -0.093 0.000 1.183 81 A CA 1.171 53.150 52.037 -0.096 0.000 0.622 81 A CB -0.673 18.300 19.000 -0.046 0.000 0.824 81 A HN 0.614 nan 8.150 nan 0.000 0.444 82 E N -0.261 119.897 120.200 -0.070 0.000 2.070 82 E HA -0.172 4.153 4.350 -0.043 0.000 0.197 82 E C 1.964 178.492 176.600 -0.120 0.000 1.004 82 E CA 1.603 57.974 56.400 -0.049 0.000 0.805 82 E CB -0.303 29.428 29.700 0.052 0.000 0.744 82 E HN 0.383 nan 8.360 nan 0.000 0.451 83 V N 1.229 120.989 119.914 -0.256 0.000 2.307 83 V HA -0.237 3.857 4.120 -0.043 0.000 0.245 83 V C 2.257 178.237 176.094 -0.191 0.000 1.045 83 V CA 1.730 63.869 62.300 -0.268 0.000 1.024 83 V CB -0.400 31.165 31.823 -0.430 0.000 0.651 83 V HN 0.129 nan 8.190 nan 0.000 0.449 84 K N 0.533 120.831 120.400 -0.170 0.000 2.063 84 K HA -0.212 4.083 4.320 -0.043 0.000 0.208 84 K C 2.128 178.667 176.600 -0.103 0.000 1.048 84 K CA 1.763 57.975 56.287 -0.125 0.000 0.928 84 K CB -0.413 32.017 32.500 -0.116 0.000 0.713 84 K HN 0.567 nan 8.250 nan 0.000 0.442 85 Q N -0.712 119.032 119.800 -0.093 0.000 2.137 85 Q HA 0.005 4.319 4.340 -0.043 0.000 0.198 85 Q C 1.269 177.226 176.000 -0.072 0.000 0.960 85 Q CA 1.049 56.810 55.803 -0.070 0.000 0.847 85 Q CB 0.219 28.925 28.738 -0.054 0.000 0.915 85 Q HN 0.084 nan 8.270 nan 0.000 0.448 86 K N -0.377 119.973 120.400 -0.083 0.000 2.402 86 K HA 0.219 4.514 4.320 -0.043 0.000 0.203 86 K C -0.317 176.222 176.600 -0.103 0.000 1.077 86 K CA 0.110 56.350 56.287 -0.078 0.000 1.051 86 K CB 1.548 34.014 32.500 -0.057 0.000 0.907 86 K HN -0.051 nan 8.250 nan 0.000 0.554 87 V N 2.752 122.579 119.914 -0.145 0.000 2.439 87 V HA 0.229 4.324 4.120 -0.043 0.000 0.282 87 V C 0.103 176.081 176.094 -0.194 0.000 1.039 87 V CA -0.489 61.688 62.300 -0.204 0.000 0.913 87 V CB 1.389 33.010 31.823 -0.336 0.000 0.983 87 V HN 0.033 nan 8.190 nan 0.000 0.460 88 K N 2.450 122.748 120.400 -0.170 0.000 2.267 88 K HA 0.486 4.780 4.320 -0.043 0.000 0.246 88 K C -0.456 176.058 176.600 -0.143 0.000 0.954 88 K CA -1.016 55.194 56.287 -0.128 0.000 0.824 88 K CB 1.995 34.447 32.500 -0.080 0.000 1.167 88 K HN 0.673 nan 8.250 nan 0.000 0.431 89 E N 0.386 120.529 120.200 -0.095 0.000 2.652 89 E HA -0.045 4.280 4.350 -0.043 0.000 0.255 89 E C 0.763 177.315 176.600 -0.080 0.000 0.952 89 E CA 1.900 58.260 56.400 -0.067 0.000 0.947 89 E CB -0.168 29.537 29.700 0.008 0.000 0.912 89 E HN 0.727 nan 8.360 nan 0.000 0.489 90 G N 3.652 112.353 108.800 -0.164 0.000 2.176 90 G HA2 -0.345 3.589 3.960 -0.043 0.000 0.253 90 G HA3 -0.345 3.589 3.960 -0.043 0.000 0.253 90 G C 0.165 174.995 174.900 -0.116 0.000 0.979 90 G CA 0.161 45.185 45.100 -0.128 0.000 0.641 90 G HN 0.668 nan 8.290 nan 0.000 0.530 91 N N -0.223 118.397 118.700 -0.133 0.000 2.479 91 N HA 0.367 5.081 4.740 -0.043 0.000 0.257 91 N C 0.216 175.669 175.510 -0.095 0.000 1.232 91 N CA -0.042 52.950 53.050 -0.097 0.000 0.920 91 N CB 1.124 39.539 38.487 -0.120 0.000 1.105 91 N HN 0.074 nan 8.380 nan 0.000 0.444 92 V N 2.736 122.621 119.914 -0.049 0.000 2.432 92 V HA 0.311 4.405 4.120 -0.043 0.000 0.275 92 V C 0.298 176.383 176.094 -0.016 0.000 1.043 92 V CA -0.349 61.934 62.300 -0.028 0.000 0.925 92 V CB 0.869 32.685 31.823 -0.012 0.000 0.985 92 V HN 0.414 nan 8.190 nan 0.000 0.466 93 V N 2.594 122.509 119.914 0.003 0.000 2.962 93 V HA 0.702 4.796 4.120 -0.043 0.000 0.313 93 V C -0.563 175.567 176.094 0.059 0.000 1.099 93 V CA -0.901 61.418 62.300 0.031 0.000 0.971 93 V CB 1.661 33.507 31.823 0.039 0.000 1.028 93 V HN 0.907 nan 8.190 nan 0.000 0.430 94 C N 3.789 123.127 119.300 0.063 0.000 2.298 94 C HA 0.855 5.290 4.460 -0.043 0.000 0.323 94 C C -0.184 174.860 174.990 0.090 0.000 1.284 94 C CA -0.036 59.019 59.018 0.061 0.000 1.577 94 C CB -0.086 27.679 27.740 0.041 0.000 2.249 94 C HN 0.914 nan 8.230 nan 0.000 0.497 95 V N 6.335 126.303 119.914 0.090 0.000 2.513 95 V HA 0.483 4.577 4.120 -0.043 0.000 0.299 95 V C -0.244 175.882 176.094 0.053 0.000 1.035 95 V CA -0.379 61.985 62.300 0.107 0.000 0.889 95 V CB 1.890 33.788 31.823 0.126 0.000 0.988 95 V HN 0.889 nan 8.190 nan 0.000 0.440 96 N N 3.750 122.486 118.700 0.060 0.000 2.372 96 N HA 0.786 5.534 4.740 0.014 0.000 0.285 96 N C 0.180 175.719 175.510 0.048 0.000 1.008 96 N CA -0.582 52.489 53.050 0.034 0.000 0.880 96 N CB 1.183 39.688 38.487 0.029 0.000 1.239 96 N HN 0.643 nan 8.380 nan 0.000 0.484 97 G N 1.707 110.523 108.800 0.027 0.000 2.578 97 G HA2 0.444 4.379 3.960 -0.043 0.000 0.302 97 G HA3 0.444 4.379 3.960 -0.043 0.000 0.302 97 G C -1.489 173.408 174.900 -0.005 0.000 1.243 97 G CA -0.743 44.381 45.100 0.040 0.000 0.843 97 G HN 0.512 nan 8.290 nan 0.000 0.486 98 R N -0.434 120.054 120.500 -0.021 0.000 2.637 98 R HA 0.528 4.842 4.340 -0.043 0.000 0.291 98 R C -0.775 175.453 176.300 -0.120 0.000 0.963 98 R CA -0.804 55.252 56.100 -0.074 0.000 0.901 98 R CB 2.563 32.807 30.300 -0.092 0.000 1.160 98 R HN 0.363 nan 8.270 nan 0.000 0.457 99 L N 3.964 125.106 121.223 -0.135 0.000 2.313 99 L HA 0.310 4.624 4.340 -0.043 0.000 0.282 99 L C -0.413 176.305 176.870 -0.252 0.000 1.092 99 L CA -0.201 54.532 54.840 -0.178 0.000 0.831 99 L CB 0.210 42.189 42.059 -0.133 0.000 1.159 99 L HN 0.420 nan 8.230 nan 0.000 0.442 100 R N 6.047 126.291 120.500 -0.428 0.000 2.740 100 R HA 0.601 4.916 4.340 -0.043 0.000 0.282 100 R C -1.231 174.834 176.300 -0.392 0.000 0.969 100 R CA -0.787 55.022 56.100 -0.485 0.000 0.918 100 R CB 1.906 31.731 30.300 -0.792 0.000 1.175 100 R HN 0.602 nan 8.270 nan 0.000 0.464 101 L N 1.790 122.905 121.223 -0.181 0.000 2.388 101 L HA 0.338 4.652 4.340 -0.043 0.000 0.267 101 L C -0.249 176.721 176.870 0.166 0.000 0.995 101 L CA -0.622 54.164 54.840 -0.090 0.000 0.864 101 L CB 1.846 43.797 42.059 -0.180 0.000 1.216 101 L HN 0.629 nan 8.230 nan 0.000 0.430 102 S N 1.221 117.139 115.700 0.365 0.000 2.423 102 S HA 0.408 4.852 4.470 -0.043 0.000 0.317 102 S C -2.063 172.809 174.600 0.454 0.000 1.065 102 S CA -1.375 57.062 58.200 0.395 0.000 1.111 102 S CB 1.344 64.797 63.200 0.421 0.000 0.968 102 S HN 0.308 nan 8.310 nan 0.000 0.474 103 P HA -0.171 nan 4.420 nan 0.000 0.216 103 P C 0.873 178.056 177.300 -0.196 0.000 1.150 103 P CA 1.070 64.217 63.100 0.079 0.000 0.837 103 P CB -0.058 31.680 31.700 0.064 0.000 0.786 104 Q N -1.861 117.920 119.800 -0.033 0.000 2.174 104 Q HA -0.285 4.030 4.340 -0.043 0.000 0.427 104 Q C 0.871 176.792 176.000 -0.132 0.000 0.692 104 Q CA 1.651 57.416 55.803 -0.062 0.000 0.909 104 Q CB -1.919 26.796 28.738 -0.038 0.000 3.026 104 Q HN 0.042 nan 8.270 nan 0.000 0.891 105 L N 0.212 121.343 121.223 -0.154 0.000 4.269 105 L HA -0.312 4.003 4.340 -0.043 0.000 0.431 105 L C 1.004 177.813 176.870 -0.102 0.000 1.139 105 L CA 1.452 56.197 54.840 -0.159 0.000 0.982 105 L CB -0.980 40.915 42.059 -0.274 0.000 1.915 105 L HN 0.626 nan 8.230 nan 0.000 1.015 106 E N -2.200 117.958 120.200 -0.069 0.000 2.560 106 E HA 0.191 4.515 4.350 -0.043 0.000 0.190 106 E C -1.843 174.744 176.600 -0.022 0.000 0.956 106 E CA -0.317 56.057 56.400 -0.044 0.000 1.515 106 E CB 0.189 29.862 29.700 -0.044 0.000 1.930 106 E HN 0.283 nan 8.360 nan 0.000 0.939 107 P HA 0.270 nan 4.420 nan 0.000 0.266 107 P C -0.677 176.619 177.300 -0.006 0.000 1.195 107 P CA 0.162 63.259 63.100 -0.005 0.000 0.768 107 P CB 1.191 32.888 31.700 -0.006 0.000 0.838 115 F N 1.970 121.981 119.950 0.101 0.000 2.240 115 F HA -0.215 4.317 4.527 0.008 0.000 0.288 115 F C -1.154 174.752 175.800 0.176 0.000 1.153 115 F CA 2.684 60.755 58.000 0.119 0.000 1.327 115 F CB -0.466 38.577 39.000 0.072 0.000 0.898 115 F HN 0.404 nan 8.300 nan 0.000 0.540 116 P HA 0.171 nan 4.420 nan 0.000 0.286 116 P C -1.844 175.570 177.300 0.189 0.000 1.269 116 P CA 0.332 63.419 63.100 -0.022 0.000 0.787 116 P CB 1.043 32.682 31.700 -0.102 0.000 0.920 117 Y N 0.638 120.948 120.300 0.016 0.000 2.638 117 Y HA 0.675 5.196 4.550 -0.049 0.000 0.335 117 Y C -1.375 174.544 175.900 0.032 0.000 1.155 117 Y CA -1.644 56.476 58.100 0.034 0.000 1.046 117 Y CB 0.687 39.180 38.460 0.055 0.000 1.303 117 Y HN 0.043 nan 8.280 nan 0.000 0.460 118 I N 2.728 123.375 120.570 0.129 0.000 2.312 118 I HA 0.245 4.389 4.170 -0.043 0.000 0.290 118 I C -0.304 175.938 176.117 0.209 0.000 1.008 118 I CA -0.457 60.865 61.300 0.037 0.000 1.226 118 I CB 1.569 39.569 38.000 -0.000 0.000 1.371 118 I HN 0.617 nan 8.210 nan 0.000 0.468 119 Q N 6.257 126.154 119.800 0.162 0.000 2.294 119 Q HA 0.478 4.792 4.340 -0.043 0.000 0.257 119 Q C -1.502 174.661 176.000 0.271 0.000 0.955 119 Q CA -0.460 55.558 55.803 0.358 0.000 0.936 119 Q CB 1.228 30.088 28.738 0.203 0.000 1.188 119 Q HN 0.536 nan 8.270 nan 0.000 0.420 120 V N 5.051 125.198 119.914 0.389 0.000 2.376 120 V HA 0.363 4.458 4.120 -0.043 0.000 0.287 120 V C -0.760 175.601 176.094 0.445 0.000 1.015 120 V CA -0.598 61.908 62.300 0.345 0.000 0.834 120 V CB 1.401 33.451 31.823 0.379 0.000 1.001 120 V HN 0.832 nan 8.190 nan 0.000 0.428 121 Q N 7.239 127.175 119.800 0.226 0.000 2.268 121 Q HA 0.513 4.828 4.340 -0.043 0.000 0.266 121 Q C -2.902 173.012 176.000 -0.143 0.000 1.006 121 Q CA -1.557 54.314 55.803 0.113 0.000 0.824 121 Q CB 3.729 32.579 28.738 0.187 0.000 1.306 121 Q HN 0.467 nan 8.270 nan 0.000 0.424 122 P HA 0.162 nan 4.420 nan 0.000 0.272 122 P C -2.209 174.887 177.300 -0.340 0.000 1.230 122 P CA -1.061 61.820 63.100 -0.363 0.000 0.788 122 P CB 0.491 31.928 31.700 -0.438 0.000 0.949 123 P HA -0.002 nan 4.420 nan 0.000 0.255 123 P C 1.020 178.189 177.300 -0.219 0.000 1.248 123 P CA 0.840 63.769 63.100 -0.285 0.000 0.807 123 P CB -0.174 31.392 31.700 -0.223 0.000 1.150 124 H N -0.012 119.017 119.070 -0.068 0.000 2.357 124 H HA 0.104 4.634 4.556 -0.043 0.000 0.301 124 H C 1.395 176.696 175.328 -0.046 0.000 1.082 124 H CA 1.440 57.459 56.048 -0.048 0.000 1.342 124 H CB -0.574 29.165 29.762 -0.038 0.000 1.389 124 H HN 0.196 nan 8.280 nan 0.000 0.511 125 G N -0.362 108.458 108.800 0.033 0.000 2.714 125 G HA2 0.578 4.513 3.960 -0.043 0.000 0.292 125 G HA3 0.578 4.513 3.960 -0.043 0.000 0.292 125 G C -1.042 173.825 174.900 -0.055 0.000 1.308 125 G CA -0.722 44.391 45.100 0.023 0.000 0.964 125 G HN 0.304 nan 8.290 nan 0.000 0.484 126 Q N -1.755 118.057 119.800 0.020 0.000 2.575 126 Q HA 0.634 4.949 4.340 -0.043 0.000 0.290 126 Q C -2.024 174.085 176.000 0.180 0.000 0.963 126 Q CA -0.988 54.842 55.803 0.044 0.000 0.783 126 Q CB 2.162 30.905 28.738 0.009 0.000 1.467 126 Q HN 0.424 nan 8.270 nan 0.000 0.402 127 V N 0.770 120.847 119.914 0.272 0.000 2.409 127 V HA 0.765 4.860 4.120 -0.043 0.000 0.291 127 V C -0.696 175.493 176.094 0.158 0.000 1.020 127 V CA -0.440 62.011 62.300 0.252 0.000 0.848 127 V CB 1.255 33.280 31.823 0.336 0.000 0.990 127 V HN 0.842 nan 8.190 nan 0.000 0.430 128 A N 5.161 128.045 122.820 0.107 0.000 2.256 128 A HA 0.740 5.034 4.320 -0.043 0.000 0.317 128 A C -0.402 177.210 177.584 0.047 0.000 1.318 128 A CA -0.476 51.602 52.037 0.067 0.000 0.894 128 A CB 0.862 19.893 19.000 0.053 0.000 1.165 128 A HN 0.657 nan 8.150 nan 0.000 0.525 129 V N 4.262 124.194 119.914 0.030 0.000 2.555 129 V HA 0.138 4.232 4.120 -0.043 0.000 0.286 129 V C 0.026 176.143 176.094 0.037 0.000 1.044 129 V CA -0.088 62.221 62.300 0.015 0.000 1.026 129 V CB 0.708 32.527 31.823 -0.007 0.000 0.981 129 V HN 0.630 nan 8.190 nan 0.000 0.480 130 I N 4.738 125.331 120.570 0.038 0.000 2.339 130 I HA 0.372 4.517 4.170 -0.043 0.000 0.290 130 I C -0.224 175.938 176.117 0.075 0.000 0.994 130 I CA -0.352 60.977 61.300 0.048 0.000 1.191 130 I CB 0.854 38.868 38.000 0.023 0.000 1.343 130 I HN 0.721 nan 8.210 nan 0.000 0.458 131 H N 4.605 123.668 119.070 -0.011 0.000 2.469 131 H HA 0.806 5.336 4.556 -0.043 0.000 0.342 131 H C -0.141 175.182 175.328 -0.009 0.000 1.115 131 H CA -0.161 55.879 56.048 -0.013 0.000 1.204 131 H CB 1.670 31.424 29.762 -0.014 0.000 1.492 131 H HN 0.788 nan 8.280 nan 0.000 0.499 132 G N 2.440 110.844 108.800 -0.660 0.000 2.650 132 G HA2 0.458 4.392 3.960 -0.043 0.000 0.310 132 G HA3 0.458 4.392 3.960 -0.043 0.000 0.310 132 G C -1.426 173.238 174.900 -0.393 0.000 1.270 132 G CA -0.224 44.617 45.100 -0.431 0.000 0.810 132 G HN 0.816 nan 8.290 nan 0.000 0.493 133 D N -1.585 118.697 120.400 -0.196 0.000 5.308 133 D HA 0.140 4.754 4.640 -0.043 0.000 0.305 133 D C 0.457 176.702 176.300 -0.092 0.000 2.365 133 D CA 1.271 55.199 54.000 -0.119 0.000 1.346 133 D CB -0.268 40.470 40.800 -0.104 0.000 1.074 133 D HN 1.026 nan 8.370 nan 0.000 1.238 134 R N 0.000 120.468 120.500 -0.053 0.000 2.786 134 R HA 0.000 4.314 4.340 -0.043 0.000 0.208 134 R CA 0.000 56.084 56.100 -0.027 0.000 0.921 134 R CB 0.000 30.291 30.300 -0.014 0.000 0.687 134 R HN 0.000 nan 8.270 nan 0.000 0.535