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 3fy6_1_D DATA FIRST_RESID 0 DATA SEQUENCE GXTEVNLNIY SPRWGRHETY IVELHKDYXE ISXGAVTIKA TYSENQDPEW DATA SEQUENCE SEETLQDIXN NDSVYPPEIT QNLFQHAWLE WRKGALDNDE VTRELELVAQ DATA SEQUENCE WVNKVTEAKP NSDFWRKYF 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.998 174.900 0.163 0.000 0.946 0 G CA 0.000 45.154 45.100 0.090 0.000 0.502 3 E N 2.873 122.962 120.200 -0.185 0.000 2.166 3 E HA 0.680 5.030 4.350 -0.000 0.000 0.275 3 E C -1.173 175.360 176.600 -0.112 0.000 0.941 3 E CA -0.724 55.589 56.400 -0.144 0.000 0.784 3 E CB 1.433 31.085 29.700 -0.079 0.000 1.115 3 E HN 0.427 nan 8.360 nan 0.000 0.399 4 V N 4.625 124.482 119.914 -0.095 0.000 2.487 4 V HA 0.306 4.426 4.120 -0.000 0.000 0.298 4 V C -0.492 175.604 176.094 0.003 0.000 1.028 4 V CA -1.090 61.176 62.300 -0.058 0.000 0.860 4 V CB 1.712 33.483 31.823 -0.086 0.000 0.991 4 V HN 0.621 nan 8.190 nan 0.000 0.427 5 N N 5.184 123.894 118.700 0.017 0.000 2.437 5 N HA 0.567 5.307 4.740 -0.000 0.000 0.259 5 N C -0.914 174.642 175.510 0.076 0.000 0.983 5 N CA -0.230 52.851 53.050 0.052 0.000 0.937 5 N CB 1.994 40.502 38.487 0.035 0.000 1.122 5 N HN 0.547 nan 8.380 nan 0.000 0.499 6 L N 2.068 123.372 121.223 0.134 0.000 2.317 6 L HA 0.422 4.762 4.340 -0.000 0.000 0.281 6 L C 0.194 177.175 176.870 0.185 0.000 1.024 6 L CA -0.766 54.161 54.840 0.146 0.000 0.810 6 L CB 1.357 43.523 42.059 0.178 0.000 1.240 6 L HN 0.309 nan 8.230 nan 0.000 0.427 7 N N 3.821 122.619 118.700 0.162 0.000 2.439 7 N HA 0.433 5.173 4.740 -0.000 0.000 0.249 7 N C -1.045 174.626 175.510 0.268 0.000 1.003 7 N CA -0.474 52.709 53.050 0.222 0.000 0.942 7 N CB 1.296 39.882 38.487 0.164 0.000 1.115 7 N HN 0.304 nan 8.380 nan 0.000 0.505 8 I N 3.175 123.900 120.570 0.257 0.000 2.389 8 I HA 0.124 4.294 4.170 -0.000 0.000 0.288 8 I C -0.335 175.843 176.117 0.102 0.000 0.999 8 I CA -0.720 60.654 61.300 0.123 0.000 1.129 8 I CB 0.684 38.616 38.000 -0.114 0.000 1.288 8 I HN 0.517 nan 8.210 nan 0.000 0.444 9 Y N 5.863 126.077 120.300 -0.144 0.000 2.526 9 Y HA 0.119 4.669 4.550 -0.000 0.000 0.330 9 Y C 0.631 176.433 175.900 -0.164 0.000 1.156 9 Y CA 0.239 58.111 58.100 -0.381 0.000 1.419 9 Y CB 0.837 38.994 38.460 -0.505 0.000 1.250 9 Y HN 0.579 nan 8.280 nan 0.000 0.540 10 S N 8.269 123.421 115.700 -0.914 0.000 2.520 10 S HA 0.388 4.858 4.470 -0.000 0.000 0.324 10 S C -1.995 172.081 174.600 -0.873 0.000 1.069 10 S CA -1.711 56.119 58.200 -0.617 0.000 1.121 10 S CB 1.028 64.139 63.200 -0.149 0.000 0.971 10 S HN 0.614 nan 8.310 nan 0.000 0.463 11 P HA -0.070 nan 4.420 nan 0.000 0.220 11 P C 1.455 178.559 177.300 -0.326 0.000 1.148 11 P CA 0.503 63.389 63.100 -0.357 0.000 0.803 11 P CB 0.154 31.747 31.700 -0.177 0.000 0.782 12 R N -0.760 119.499 120.500 -0.403 0.000 2.073 12 R HA -0.122 4.218 4.340 -0.000 0.000 0.234 12 R C 1.440 177.312 176.300 -0.714 0.000 1.134 12 R CA 1.798 57.533 56.100 -0.608 0.000 0.952 12 R CB -1.276 28.553 30.300 -0.786 0.000 0.850 12 R HN 0.232 nan 8.270 nan 0.000 0.433 13 W N -1.069 120.126 121.300 -0.175 0.000 3.177 13 W HA 0.407 5.067 4.660 -0.000 0.000 0.309 13 W C 0.796 177.246 176.519 -0.116 0.000 1.224 13 W CA 0.051 57.321 57.345 -0.126 0.000 1.718 13 W CB 0.419 29.811 29.460 -0.112 0.000 1.078 13 W HN 0.337 nan 8.180 nan 0.000 0.618 14 G N 2.264 111.034 108.800 -0.050 0.000 2.246 14 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.273 14 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.273 14 G C 0.094 175.076 174.900 0.135 0.000 1.055 14 G CA 0.403 45.520 45.100 0.029 0.000 0.851 14 G HN 0.362 nan 8.290 nan 0.000 0.500 15 R N -1.851 118.639 120.500 -0.015 0.000 2.712 15 R HA 0.474 4.814 4.340 -0.000 0.000 0.272 15 R C -1.063 175.264 176.300 0.045 0.000 1.032 15 R CA -0.983 55.214 56.100 0.161 0.000 0.874 15 R CB 0.572 30.966 30.300 0.156 0.000 1.256 15 R HN 0.181 nan 8.270 nan 0.000 0.468 16 H N 0.712 119.910 119.070 0.214 0.000 2.732 16 H HA 0.258 4.814 4.556 -0.000 0.000 0.351 16 H C -0.362 175.029 175.328 0.106 0.000 1.090 16 H CA 0.418 56.574 56.048 0.179 0.000 1.431 16 H CB 0.848 30.716 29.762 0.176 0.000 1.447 16 H HN 0.298 nan 8.280 nan 0.000 0.582 17 E N 1.467 121.794 120.200 0.212 0.000 2.244 17 E HA 0.252 4.601 4.350 -0.000 0.000 0.266 17 E C -0.490 176.242 176.600 0.220 0.000 0.914 17 E CA -0.873 55.619 56.400 0.155 0.000 0.794 17 E CB 1.922 31.698 29.700 0.127 0.000 1.210 17 E HN 0.510 nan 8.360 nan 0.000 0.414 18 T N 2.187 116.810 114.554 0.116 0.000 2.728 18 T HA 0.287 4.637 4.350 -0.000 0.000 0.296 18 T C -0.557 174.209 174.700 0.110 0.000 0.940 18 T CA -0.245 61.937 62.100 0.136 0.000 1.013 18 T CB -0.222 68.681 68.868 0.058 0.000 0.912 18 T HN 0.159 nan 8.240 nan 0.000 0.484 19 Y N 2.808 123.142 120.300 0.057 0.000 2.326 19 Y HA 0.455 5.004 4.550 -0.000 0.000 0.337 19 Y C 0.491 176.432 175.900 0.068 0.000 1.023 19 Y CA -1.223 56.914 58.100 0.062 0.000 1.143 19 Y CB 0.557 39.072 38.460 0.093 0.000 1.183 19 Y HN 0.515 nan 8.280 nan 0.000 0.485 20 I N 4.675 125.319 120.570 0.122 0.000 2.312 20 I HA 0.291 4.461 4.170 -0.000 0.000 0.290 20 I C -0.822 175.356 176.117 0.102 0.000 1.008 20 I CA -0.786 60.565 61.300 0.085 0.000 1.226 20 I CB 0.915 38.930 38.000 0.026 0.000 1.371 20 I HN 0.198 nan 8.210 nan 0.000 0.468 21 V N 6.472 126.443 119.914 0.096 0.000 2.370 21 V HA 0.276 4.395 4.120 -0.000 0.000 0.279 21 V C 0.078 176.144 176.094 -0.048 0.000 1.029 21 V CA -0.622 61.721 62.300 0.072 0.000 0.870 21 V CB 1.234 33.126 31.823 0.116 0.000 0.984 21 V HN 0.667 nan 8.190 nan 0.000 0.451 22 E N 5.141 125.301 120.200 -0.067 0.000 2.113 22 E HA 0.512 4.861 4.350 -0.000 0.000 0.273 22 E C -1.189 175.232 176.600 -0.299 0.000 0.924 22 E CA -0.487 55.824 56.400 -0.147 0.000 0.764 22 E CB 1.883 31.599 29.700 0.026 0.000 1.104 22 E HN 0.548 nan 8.360 nan 0.000 0.406 23 L N 4.602 125.510 121.223 -0.526 0.000 2.287 23 L HA 0.443 4.783 4.340 -0.000 0.000 0.287 23 L C 0.054 176.547 176.870 -0.628 0.000 1.022 23 L CA -0.548 53.919 54.840 -0.621 0.000 0.814 23 L CB 0.704 42.126 42.059 -1.061 0.000 1.217 23 L HN 0.442 nan 8.230 nan 0.000 0.420 24 H N 1.511 120.483 119.070 -0.163 0.000 2.894 24 H HA 0.199 4.755 4.556 -0.000 0.000 0.368 24 H C 0.038 175.568 175.328 0.338 0.000 1.181 24 H CA -0.806 55.233 56.048 -0.015 0.000 1.146 24 H CB 2.787 32.193 29.762 -0.594 0.000 1.839 24 H HN 0.478 nan 8.280 nan 0.000 0.557 25 K N 0.368 120.981 120.400 0.356 0.000 2.113 25 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 25 K C 0.366 177.084 176.600 0.197 0.000 1.047 25 K CA 1.990 58.380 56.287 0.172 0.000 0.928 25 K CB 0.179 32.692 32.500 0.021 0.000 0.716 25 K HN 0.400 nan 8.250 nan 0.000 0.446 26 D N -1.595 118.971 120.400 0.276 0.000 2.301 26 D HA 0.054 4.693 4.640 -0.000 0.000 0.206 26 D C -0.139 176.522 176.300 0.602 0.000 0.979 26 D CA 0.677 54.906 54.000 0.383 0.000 0.874 26 D CB 0.399 41.430 40.800 0.386 0.000 0.968 26 D HN 0.309 nan 8.370 nan 0.000 0.510 30 I N 1.536 122.147 120.570 0.068 0.000 2.545 30 I HA 0.545 4.715 4.170 -0.000 0.000 0.292 30 I C -0.349 175.804 176.117 0.060 0.000 1.040 30 I CA -0.465 60.896 61.300 0.100 0.000 1.068 30 I CB 2.026 40.105 38.000 0.132 0.000 1.251 30 I HN 0.365 nan 8.210 nan 0.000 0.424 34 A N -0.778 121.988 122.820 -0.090 0.000 2.178 34 A HA 0.569 4.889 4.320 -0.000 0.000 0.211 34 A C 0.597 178.151 177.584 -0.051 0.000 1.157 34 A CA 0.798 52.797 52.037 -0.063 0.000 0.780 34 A CB -0.077 18.891 19.000 -0.053 0.000 0.828 34 A HN 0.916 nan 8.150 nan 0.000 0.476 35 V N 1.616 121.496 119.914 -0.058 0.000 2.333 35 V HA 0.317 4.436 4.120 -0.000 0.000 0.274 35 V C -0.251 175.822 176.094 -0.035 0.000 1.028 35 V CA -0.138 62.139 62.300 -0.039 0.000 0.851 35 V CB 1.038 32.843 31.823 -0.030 0.000 1.000 35 V HN 0.273 nan 8.190 nan 0.000 0.456 36 T N 7.054 121.597 114.554 -0.018 0.000 2.771 36 T HA 0.619 4.968 4.350 -0.000 0.000 0.281 36 T C -0.081 174.630 174.700 0.020 0.000 0.982 36 T CA -0.144 61.953 62.100 -0.004 0.000 0.978 36 T CB 0.955 69.818 68.868 -0.009 0.000 0.930 36 T HN 0.634 nan 8.240 nan 0.000 0.447 37 I N 0.378 120.980 120.570 0.054 0.000 2.822 37 I HA 0.843 5.013 4.170 -0.000 0.000 0.312 37 I C -0.555 175.620 176.117 0.097 0.000 1.011 37 I CA -1.029 60.336 61.300 0.108 0.000 1.105 37 I CB 1.883 39.988 38.000 0.175 0.000 1.291 37 I HN 0.434 nan 8.210 nan 0.000 0.474 38 K N 3.110 123.561 120.400 0.086 0.000 2.542 38 K HA 0.749 5.068 4.320 -0.000 0.000 0.259 38 K C -1.910 174.422 176.600 -0.446 0.000 0.932 38 K CA -0.685 55.520 56.287 -0.137 0.000 0.820 38 K CB 2.255 34.685 32.500 -0.115 0.000 1.345 38 K HN 0.933 nan 8.250 nan 0.000 0.432 39 A N 1.980 124.264 122.820 -0.893 0.000 2.318 39 A HA 0.507 4.827 4.320 -0.000 0.000 0.317 39 A C -0.606 176.646 177.584 -0.553 0.000 1.159 39 A CA -0.592 50.714 52.037 -1.218 0.000 0.799 39 A CB 1.063 18.880 19.000 -1.972 0.000 1.194 39 A HN 0.674 nan 8.150 nan 0.000 0.479 40 T N 0.380 114.810 114.554 -0.207 0.000 2.771 40 T HA 0.524 4.873 4.350 -0.000 0.000 0.281 40 T C -0.417 174.461 174.700 0.296 0.000 0.982 40 T CA -0.439 61.720 62.100 0.098 0.000 0.978 40 T CB 0.597 69.493 68.868 0.047 0.000 0.930 40 T HN 0.554 nan 8.240 nan 0.000 0.447 41 Y N 3.656 124.195 120.300 0.398 0.000 2.397 41 Y HA 0.462 5.012 4.550 -0.000 0.000 0.335 41 Y C 0.392 176.383 175.900 0.151 0.000 1.213 41 Y CA 0.442 58.726 58.100 0.306 0.000 1.391 41 Y CB 0.727 39.335 38.460 0.247 0.000 1.293 41 Y HN 1.032 nan 8.280 nan 0.000 0.557 42 S N 3.706 119.050 115.700 -0.595 0.000 2.546 42 S HA 0.314 4.784 4.470 -0.000 0.000 0.274 42 S C -0.171 174.039 174.600 -0.651 0.000 1.121 42 S CA -0.888 57.093 58.200 -0.365 0.000 0.887 42 S CB 1.793 64.904 63.200 -0.149 0.000 1.094 42 S HN 0.779 nan 8.310 nan 0.000 0.474 43 E N 1.435 121.523 120.200 -0.187 0.000 2.347 43 E HA -0.014 4.336 4.350 -0.000 0.000 0.196 43 E C 0.433 176.984 176.600 -0.082 0.000 1.008 43 E CA 0.756 57.126 56.400 -0.050 0.000 0.852 43 E CB -0.066 29.693 29.700 0.098 0.000 0.783 43 E HN 0.623 nan 8.360 nan 0.000 0.505 44 N N -0.177 118.464 118.700 -0.099 0.000 2.564 44 N HA 0.033 4.773 4.740 -0.000 0.000 0.202 44 N C 0.634 176.104 175.510 -0.065 0.000 1.052 44 N CA 0.273 53.289 53.050 -0.057 0.000 0.872 44 N CB 0.420 38.892 38.487 -0.026 0.000 1.303 44 N HN 0.111 nan 8.380 nan 0.000 0.440 45 Q N 0.488 120.239 119.800 -0.083 0.000 2.166 45 Q HA 0.282 4.622 4.340 -0.000 0.000 0.226 45 Q C -0.926 175.027 176.000 -0.078 0.000 0.989 45 Q CA -0.657 55.114 55.803 -0.053 0.000 0.966 45 Q CB 0.744 29.468 28.738 -0.023 0.000 1.173 45 Q HN 0.021 nan 8.270 nan 0.000 0.509 46 D N 0.999 121.393 120.400 -0.010 0.000 2.339 46 D HA 0.195 4.835 4.640 -0.000 0.000 0.245 46 D C -2.328 174.003 176.300 0.052 0.000 1.115 46 D CA -1.216 52.802 54.000 0.030 0.000 0.917 46 D CB 0.289 41.148 40.800 0.099 0.000 1.192 46 D HN 0.122 nan 8.370 nan 0.000 0.428 47 P HA -0.040 nan 4.420 nan 0.000 0.263 47 P C -0.571 176.802 177.300 0.121 0.000 1.175 47 P CA 0.337 63.524 63.100 0.145 0.000 0.761 47 P CB 0.346 32.245 31.700 0.332 0.000 0.794 48 E N 2.544 122.769 120.200 0.042 0.000 2.174 48 E HA 0.209 4.559 4.350 -0.000 0.000 0.282 48 E C -1.134 175.454 176.600 -0.020 0.000 0.992 48 E CA -0.605 55.837 56.400 0.070 0.000 0.803 48 E CB 0.482 30.212 29.700 0.051 0.000 1.090 48 E HN 0.318 nan 8.360 nan 0.000 0.396 49 W N 2.833 124.169 121.300 0.061 0.000 2.512 49 W HA 0.232 4.892 4.660 -0.000 0.000 0.335 49 W C 0.453 176.982 176.519 0.018 0.000 1.088 49 W CA -0.563 56.806 57.345 0.038 0.000 1.236 49 W CB 1.524 31.007 29.460 0.039 0.000 1.307 49 W HN 0.510 nan 8.180 nan 0.000 0.567 50 S N 0.068 115.930 115.700 0.270 0.000 2.580 50 S HA -0.097 4.372 4.470 -0.000 0.000 0.261 50 S C 1.055 175.751 174.600 0.160 0.000 1.366 50 S CA 0.026 58.321 58.200 0.158 0.000 0.996 50 S CB 0.870 64.142 63.200 0.120 0.000 0.902 50 S HN 0.696 nan 8.310 nan 0.000 0.566 51 E N 0.245 120.500 120.200 0.092 0.000 2.106 51 E HA -0.102 4.247 4.350 -0.000 0.000 0.192 51 E C 0.320 176.952 176.600 0.052 0.000 0.984 51 E CA 0.913 57.353 56.400 0.066 0.000 0.806 51 E CB 0.062 29.787 29.700 0.041 0.000 0.750 51 E HN 0.711 nan 8.360 nan 0.000 0.458 52 E N 0.732 120.964 120.200 0.054 0.000 2.289 52 E HA 0.110 4.460 4.350 -0.000 0.000 0.278 52 E C -0.684 175.937 176.600 0.036 0.000 1.032 52 E CA -0.111 56.310 56.400 0.034 0.000 0.854 52 E CB 1.085 30.802 29.700 0.028 0.000 1.046 52 E HN 0.233 nan 8.360 nan 0.000 0.409 53 T N 1.121 115.664 114.554 -0.018 0.000 2.948 53 T HA 0.216 4.566 4.350 -0.000 0.000 0.285 53 T C 0.966 175.606 174.700 -0.101 0.000 1.019 53 T CA -0.847 61.196 62.100 -0.096 0.000 1.013 53 T CB 0.808 69.586 68.868 -0.149 0.000 1.117 53 T HN 0.372 nan 8.240 nan 0.000 0.533 54 L N 0.788 121.892 121.223 -0.198 0.000 2.042 54 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 54 L C 2.729 179.523 176.870 -0.127 0.000 1.076 54 L CA 1.818 56.547 54.840 -0.184 0.000 0.749 54 L CB -1.099 40.750 42.059 -0.351 0.000 0.893 54 L HN 0.688 nan 8.230 nan 0.000 0.432 55 Q N -0.255 119.465 119.800 -0.134 0.000 2.077 55 Q HA -0.234 4.105 4.340 -0.000 0.000 0.206 55 Q C 1.983 177.960 176.000 -0.039 0.000 0.989 55 Q CA 1.963 57.718 55.803 -0.081 0.000 0.853 55 Q CB -0.604 28.092 28.738 -0.070 0.000 0.907 55 Q HN 0.595 nan 8.270 nan 0.000 0.418 56 D N 0.919 121.298 120.400 -0.035 0.000 2.106 56 D HA -0.114 4.526 4.640 -0.000 0.000 0.191 56 D C 1.555 177.858 176.300 0.004 0.000 0.997 56 D CA 0.962 54.956 54.000 -0.010 0.000 0.834 56 D CB -0.449 40.346 40.800 -0.009 0.000 0.956 56 D HN 0.408 nan 8.370 nan 0.000 0.448 60 N N 1.504 120.193 118.700 -0.019 0.000 2.364 60 N HA -0.066 4.674 4.740 -0.000 0.000 0.183 60 N C 0.223 175.738 175.510 0.009 0.000 1.022 60 N CA 1.251 54.307 53.050 0.011 0.000 0.883 60 N CB -0.047 38.473 38.487 0.054 0.000 0.965 60 N HN 0.302 nan 8.380 nan 0.000 0.438 61 D N -0.041 120.348 120.400 -0.017 0.000 2.340 61 D HA 0.099 4.739 4.640 -0.000 0.000 0.217 61 D C -0.120 176.037 176.300 -0.239 0.000 1.081 61 D CA 0.032 54.010 54.000 -0.036 0.000 0.842 61 D CB 0.141 40.985 40.800 0.075 0.000 0.934 61 D HN -0.130 nan 8.370 nan 0.000 0.511 62 S N -0.381 115.125 115.700 -0.324 0.000 3.587 62 S HA -0.151 4.319 4.470 -0.000 0.000 0.337 62 S C 0.162 174.281 174.600 -0.802 0.000 1.119 62 S CA 0.108 58.002 58.200 -0.510 0.000 0.976 62 S CB -1.167 61.871 63.200 -0.270 0.000 0.922 62 S HN 0.127 nan 8.310 nan 0.000 0.503 63 V N 1.755 121.220 119.914 -0.748 0.000 2.394 63 V HA 0.485 4.605 4.120 -0.000 0.000 0.282 63 V C -0.420 175.241 176.094 -0.721 0.000 1.031 63 V CA -0.374 61.568 62.300 -0.598 0.000 0.881 63 V CB 1.106 32.744 31.823 -0.307 0.000 0.982 63 V HN 0.396 nan 8.190 nan 0.000 0.451 64 Y N 5.860 126.130 120.300 -0.049 0.000 2.646 64 Y HA 0.496 5.046 4.550 -0.000 0.000 0.334 64 Y C -2.177 173.655 175.900 -0.114 0.000 1.004 64 Y CA -2.921 55.145 58.100 -0.056 0.000 1.301 64 Y CB 0.747 39.212 38.460 0.008 0.000 1.093 64 Y HN 0.509 nan 8.280 nan 0.000 0.530 65 P HA 0.323 nan 4.420 nan 0.000 0.278 65 P C -2.673 174.507 177.300 -0.199 0.000 1.258 65 P CA -2.003 60.981 63.100 -0.193 0.000 0.811 65 P CB 0.439 32.023 31.700 -0.193 0.000 1.063 66 P HA -0.034 nan 4.420 nan 0.000 0.265 66 P C 0.639 177.869 177.300 -0.117 0.000 1.187 66 P CA 0.334 63.279 63.100 -0.258 0.000 0.766 66 P CB 0.246 31.660 31.700 -0.478 0.000 0.820 67 E N 2.810 122.978 120.200 -0.053 0.000 2.209 67 E HA -0.179 4.171 4.350 -0.000 0.000 0.196 67 E C 1.545 178.138 176.600 -0.011 0.000 0.993 67 E CA 1.068 57.446 56.400 -0.037 0.000 0.819 67 E CB -1.025 28.659 29.700 -0.026 0.000 0.745 67 E HN 0.486 nan 8.360 nan 0.000 0.477 68 I N 0.959 121.557 120.570 0.048 0.000 3.291 68 I HA -0.143 4.026 4.170 -0.000 0.000 0.279 68 I C 0.876 177.080 176.117 0.146 0.000 1.294 68 I CA 0.660 62.021 61.300 0.102 0.000 1.428 68 I CB -0.069 38.029 38.000 0.163 0.000 1.070 68 I HN 0.102 nan 8.210 nan 0.000 0.478 69 T N 0.347 114.969 114.554 0.113 0.000 2.684 69 T HA -0.318 4.032 4.350 -0.000 0.000 0.267 69 T C 1.719 176.546 174.700 0.212 0.000 1.036 69 T CA 1.911 64.124 62.100 0.188 0.000 1.148 69 T CB -0.229 68.672 68.868 0.056 0.000 0.863 69 T HN 0.506 nan 8.240 nan 0.000 0.436 70 Q N 0.844 120.639 119.800 -0.008 0.000 2.096 70 Q HA -0.168 4.171 4.340 -0.000 0.000 0.204 70 Q C 2.374 178.447 176.000 0.121 0.000 0.982 70 Q CA 1.353 57.084 55.803 -0.121 0.000 0.850 70 Q CB -0.224 28.256 28.738 -0.431 0.000 0.901 70 Q HN 0.520 nan 8.270 nan 0.000 0.422 71 N N -0.159 118.617 118.700 0.126 0.000 2.166 71 N HA -0.153 4.587 4.740 -0.000 0.000 0.186 71 N C 1.876 177.583 175.510 0.329 0.000 1.019 71 N CA 0.998 54.181 53.050 0.221 0.000 0.856 71 N CB -0.020 38.555 38.487 0.147 0.000 0.993 71 N HN 0.306 nan 8.380 nan 0.000 0.426 72 L N -0.264 121.163 121.223 0.340 0.000 2.027 72 L HA -0.150 4.190 4.340 -0.000 0.000 0.206 72 L C 2.113 179.223 176.870 0.400 0.000 1.074 72 L CA 1.011 56.058 54.840 0.344 0.000 0.745 72 L CB -0.690 41.558 42.059 0.316 0.000 0.898 72 L HN 0.076 nan 8.230 nan 0.000 0.433 73 F N 0.554 120.659 119.950 0.259 0.000 2.095 73 F HA -0.304 4.223 4.527 -0.000 0.000 0.298 73 F C 2.882 178.926 175.800 0.407 0.000 1.104 73 F CA 1.895 60.068 58.000 0.288 0.000 1.232 73 F CB -0.720 38.445 39.000 0.275 0.000 0.987 73 F HN 0.156 nan 8.300 nan 0.000 0.475 74 Q N -0.757 119.474 119.800 0.717 0.000 2.096 74 Q HA -0.302 4.037 4.340 -0.000 0.000 0.204 74 Q C 2.212 178.566 176.000 0.590 0.000 0.982 74 Q CA 2.052 58.316 55.803 0.767 0.000 0.850 74 Q CB -0.367 28.847 28.738 0.794 0.000 0.901 74 Q HN 0.544 nan 8.270 nan 0.000 0.422 75 H N -0.248 119.037 119.070 0.358 0.000 2.321 75 H HA -0.041 4.515 4.556 -0.000 0.000 0.300 75 H C 1.763 177.213 175.328 0.203 0.000 1.087 75 H CA 2.094 58.281 56.048 0.231 0.000 1.319 75 H CB -0.279 29.586 29.762 0.172 0.000 1.379 75 H HN 0.384 nan 8.280 nan 0.000 0.501 76 A N 0.259 123.189 122.820 0.183 0.000 1.877 76 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 76 A C 2.346 180.036 177.584 0.176 0.000 1.186 76 A CA 1.590 53.682 52.037 0.091 0.000 0.620 76 A CB -1.506 17.533 19.000 0.064 0.000 0.822 76 A HN 0.774 nan 8.150 nan 0.000 0.443 77 W N 0.808 122.158 121.300 0.084 0.000 2.333 77 W HA -0.195 4.465 4.660 -0.000 0.000 0.316 77 W C 1.784 178.425 176.519 0.204 0.000 1.215 77 W CA 1.930 59.353 57.345 0.130 0.000 1.278 77 W CB -0.774 28.762 29.460 0.127 0.000 1.154 77 W HN 0.241 nan 8.180 nan 0.000 0.486 78 L N 0.513 121.655 121.223 -0.135 0.000 2.012 78 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 78 L C 2.728 179.460 176.870 -0.230 0.000 1.073 78 L CA 1.757 56.373 54.840 -0.374 0.000 0.748 78 L CB -0.963 40.983 42.059 -0.188 0.000 0.891 78 L HN -0.004 nan 8.230 nan 0.000 0.431 79 E N -0.692 119.398 120.200 -0.184 0.000 2.077 79 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 79 E C 1.764 178.333 176.600 -0.052 0.000 0.989 79 E CA 1.461 57.766 56.400 -0.158 0.000 0.800 79 E CB -0.406 29.156 29.700 -0.230 0.000 0.746 79 E HN 0.594 nan 8.360 nan 0.000 0.452 80 W N 2.358 123.569 121.300 -0.148 0.000 2.358 80 W HA -0.185 4.475 4.660 -0.000 0.000 0.303 80 W C 2.447 178.883 176.519 -0.138 0.000 1.208 80 W CA 2.085 59.370 57.345 -0.101 0.000 1.274 80 W CB -0.157 29.284 29.460 -0.032 0.000 1.138 80 W HN -0.037 nan 8.180 nan 0.000 0.515 81 R N 1.379 121.816 120.500 -0.106 0.000 2.120 81 R HA -0.185 4.155 4.340 -0.000 0.000 0.234 81 R C 1.889 177.924 176.300 -0.442 0.000 1.123 81 R CA 1.959 57.821 56.100 -0.396 0.000 0.975 81 R CB -0.532 29.507 30.300 -0.436 0.000 0.866 81 R HN 0.327 nan 8.270 nan 0.000 0.446 82 K N -1.227 118.979 120.400 -0.323 0.000 2.446 82 K HA 0.153 4.472 4.320 -0.000 0.000 0.203 82 K C 0.559 177.016 176.600 -0.238 0.000 1.027 82 K CA 0.578 56.711 56.287 -0.257 0.000 1.166 82 K CB 0.605 32.998 32.500 -0.179 0.000 0.869 82 K HN 0.249 nan 8.250 nan 0.000 0.504 83 G N 0.491 109.101 108.800 -0.316 0.000 2.162 83 G HA2 -0.386 3.573 3.960 -0.000 0.000 0.260 83 G HA3 -0.386 3.573 3.960 -0.000 0.000 0.260 83 G C 0.905 175.703 174.900 -0.170 0.000 0.976 83 G CA 0.295 45.227 45.100 -0.280 0.000 0.655 83 G HN 0.551 nan 8.290 nan 0.000 0.533 84 A N -0.905 121.837 122.820 -0.131 0.000 2.167 84 A HA 0.618 4.938 4.320 -0.000 0.000 0.214 84 A C 1.035 178.597 177.584 -0.037 0.000 1.151 84 A CA 1.191 53.184 52.037 -0.074 0.000 0.735 84 A CB 0.071 19.033 19.000 -0.064 0.000 0.802 84 A HN 0.831 nan 8.150 nan 0.000 0.467 85 L N 0.491 121.702 121.223 -0.019 0.000 2.401 85 L HA 0.388 4.728 4.340 -0.000 0.000 0.266 85 L C -0.976 175.944 176.870 0.082 0.000 0.991 85 L CA -1.204 53.670 54.840 0.056 0.000 0.818 85 L CB 2.092 44.228 42.059 0.130 0.000 1.321 85 L HN 0.287 nan 8.230 nan 0.000 0.413 86 D N 0.145 120.601 120.400 0.093 0.000 2.466 86 D HA 0.147 4.787 4.640 -0.000 0.000 0.262 86 D C 0.488 176.944 176.300 0.260 0.000 1.177 86 D CA -0.557 53.517 54.000 0.123 0.000 1.035 86 D CB 0.471 41.304 40.800 0.055 0.000 1.105 86 D HN 0.296 nan 8.370 nan 0.000 0.551 87 N N -0.007 118.850 118.700 0.261 0.000 2.104 87 N HA -0.147 4.593 4.740 -0.000 0.000 0.190 87 N C 0.958 176.521 175.510 0.089 0.000 1.024 87 N CA 1.128 54.307 53.050 0.215 0.000 0.853 87 N CB -0.342 38.245 38.487 0.167 0.000 1.008 87 N HN 0.476 nan 8.380 nan 0.000 0.424 88 D N 0.913 121.355 120.400 0.070 0.000 2.144 88 D HA -0.097 4.543 4.640 -0.000 0.000 0.199 88 D C 1.670 177.990 176.300 0.033 0.000 0.984 88 D CA 0.882 54.904 54.000 0.037 0.000 0.834 88 D CB -0.061 40.757 40.800 0.029 0.000 0.955 88 D HN 0.462 nan 8.370 nan 0.000 0.465 89 E N -0.042 120.190 120.200 0.054 0.000 2.112 89 E HA -0.053 4.297 4.350 -0.000 0.000 0.190 89 E C 2.089 178.715 176.600 0.042 0.000 0.979 89 E CA 0.104 56.531 56.400 0.045 0.000 0.814 89 E CB 0.196 29.926 29.700 0.051 0.000 0.762 89 E HN -0.015 nan 8.360 nan 0.000 0.460 90 V N 0.844 120.799 119.914 0.068 0.000 2.515 90 V HA -0.220 3.900 4.120 -0.000 0.000 0.250 90 V C 1.949 178.015 176.094 -0.047 0.000 1.058 90 V CA 2.117 64.430 62.300 0.021 0.000 1.064 90 V CB -0.321 31.505 31.823 0.005 0.000 0.675 90 V HN 0.329 nan 8.190 nan 0.000 0.461 91 T N 0.053 114.581 114.554 -0.043 0.000 2.684 91 T HA -0.237 4.113 4.350 -0.000 0.000 0.267 91 T C 1.952 176.631 174.700 -0.035 0.000 1.036 91 T CA 2.091 64.160 62.100 -0.051 0.000 1.148 91 T CB -0.312 68.537 68.868 -0.032 0.000 0.863 91 T HN 0.495 nan 8.240 nan 0.000 0.436 92 R N 0.804 121.294 120.500 -0.016 0.000 2.073 92 R HA -0.108 4.231 4.340 -0.000 0.000 0.234 92 R C 2.350 178.640 176.300 -0.017 0.000 1.134 92 R CA 1.404 57.498 56.100 -0.010 0.000 0.952 92 R CB -0.065 30.235 30.300 -0.000 0.000 0.850 92 R HN 0.274 nan 8.270 nan 0.000 0.433 93 E N 0.712 120.901 120.200 -0.018 0.000 2.110 93 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 93 E C 2.108 178.675 176.600 -0.055 0.000 0.988 93 E CA 0.924 57.312 56.400 -0.020 0.000 0.804 93 E CB -0.154 29.547 29.700 0.001 0.000 0.745 93 E HN 0.440 nan 8.360 nan 0.000 0.458 94 L N 0.716 121.881 121.223 -0.098 0.000 2.141 94 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 94 L C 2.253 179.051 176.870 -0.120 0.000 1.094 94 L CA 0.985 55.708 54.840 -0.195 0.000 0.763 94 L CB -0.252 41.660 42.059 -0.245 0.000 0.908 94 L HN 0.094 nan 8.230 nan 0.000 0.437 95 E N 0.066 120.234 120.200 -0.054 0.000 2.204 95 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 95 E C 2.274 178.885 176.600 0.019 0.000 0.989 95 E CA 0.836 57.232 56.400 -0.007 0.000 0.824 95 E CB -0.019 29.681 29.700 0.001 0.000 0.756 95 E HN 0.493 nan 8.360 nan 0.000 0.477 96 L N 0.395 121.622 121.223 0.008 0.000 2.201 96 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 96 L C 2.302 179.221 176.870 0.082 0.000 1.105 96 L CA 0.480 55.338 54.840 0.029 0.000 0.775 96 L CB -0.206 41.851 42.059 -0.003 0.000 0.913 96 L HN 0.059 nan 8.230 nan 0.000 0.440 97 V N -0.018 119.935 119.914 0.064 0.000 2.379 97 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 97 V C 2.741 178.966 176.094 0.218 0.000 1.044 97 V CA 1.642 64.046 62.300 0.174 0.000 1.036 97 V CB -0.722 31.128 31.823 0.045 0.000 0.664 97 V HN 0.443 nan 8.190 nan 0.000 0.453 98 A N -0.633 122.259 122.820 0.121 0.000 1.902 98 A HA -0.297 4.023 4.320 -0.000 0.000 0.217 98 A C 2.259 179.927 177.584 0.139 0.000 1.181 98 A CA 2.051 54.161 52.037 0.122 0.000 0.623 98 A CB -0.553 18.504 19.000 0.095 0.000 0.818 98 A HN 0.585 nan 8.150 nan 0.000 0.443 99 Q N -1.765 118.121 119.800 0.144 0.000 2.096 99 Q HA -0.250 4.089 4.340 -0.000 0.000 0.204 99 Q C 1.915 178.046 176.000 0.219 0.000 0.982 99 Q CA 2.021 57.914 55.803 0.150 0.000 0.850 99 Q CB -0.297 28.511 28.738 0.116 0.000 0.901 99 Q HN 0.803 nan 8.270 nan 0.000 0.422 100 W N 0.574 121.893 121.300 0.031 0.000 2.333 100 W HA -0.214 4.446 4.660 -0.000 0.000 0.316 100 W C 1.967 178.509 176.519 0.037 0.000 1.215 100 W CA 1.597 58.961 57.345 0.032 0.000 1.278 100 W CB -0.860 28.620 29.460 0.033 0.000 1.154 100 W HN 0.009 nan 8.180 nan 0.000 0.486 101 V N 1.385 121.329 119.914 0.050 0.000 2.324 101 V HA -0.394 3.725 4.120 -0.000 0.000 0.250 101 V C 2.036 178.094 176.094 -0.059 0.000 1.060 101 V CA 2.538 64.760 62.300 -0.130 0.000 1.042 101 V CB -1.248 30.529 31.823 -0.078 0.000 0.650 101 V HN 0.287 nan 8.190 nan 0.000 0.450 102 N N -0.444 118.277 118.700 0.036 0.000 2.166 102 N HA -0.169 4.570 4.740 -0.000 0.000 0.186 102 N C 1.861 177.398 175.510 0.045 0.000 1.019 102 N CA 1.051 54.138 53.050 0.062 0.000 0.856 102 N CB -0.152 38.406 38.487 0.118 0.000 0.993 102 N HN 0.510 nan 8.380 nan 0.000 0.426 103 K N 0.538 120.979 120.400 0.068 0.000 2.097 103 K HA -0.039 4.281 4.320 -0.000 0.000 0.205 103 K C 1.963 178.579 176.600 0.027 0.000 1.050 103 K CA 0.710 57.041 56.287 0.072 0.000 0.938 103 K CB -0.065 32.526 32.500 0.152 0.000 0.718 103 K HN -0.010 nan 8.250 nan 0.000 0.442 104 V N 1.313 121.199 119.914 -0.047 0.000 2.287 104 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 104 V C 2.123 178.198 176.094 -0.031 0.000 1.053 104 V CA 2.174 64.418 62.300 -0.094 0.000 1.027 104 V CB -0.637 31.030 31.823 -0.260 0.000 0.646 104 V HN 0.413 nan 8.190 nan 0.000 0.447 105 T N -0.648 113.894 114.554 -0.021 0.000 2.708 105 T HA -0.231 4.119 4.350 -0.000 0.000 0.266 105 T C 1.896 176.605 174.700 0.014 0.000 1.037 105 T CA 1.723 63.833 62.100 0.016 0.000 1.146 105 T CB -0.266 68.631 68.868 0.049 0.000 0.865 105 T HN 0.662 nan 8.240 nan 0.000 0.435 106 E N 1.110 121.311 120.200 0.002 0.000 2.160 106 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 106 E C 1.830 178.424 176.600 -0.010 0.000 0.991 106 E CA 1.098 57.485 56.400 -0.023 0.000 0.810 106 E CB -0.146 29.537 29.700 -0.030 0.000 0.742 106 E HN 0.474 nan 8.360 nan 0.000 0.466 107 A N 0.991 123.813 122.820 0.004 0.000 2.302 107 A HA 0.090 4.410 4.320 -0.000 0.000 0.219 107 A C 0.283 177.873 177.584 0.009 0.000 1.243 107 A CA -0.260 51.784 52.037 0.012 0.000 0.856 107 A CB -0.087 18.929 19.000 0.026 0.000 0.893 107 A HN 0.037 nan 8.150 nan 0.000 0.491 108 K N 1.348 121.746 120.400 -0.004 0.000 2.485 108 K HA 0.176 4.496 4.320 -0.000 0.000 0.277 108 K C -2.394 174.202 176.600 -0.006 0.000 0.990 108 K CA -1.167 55.113 56.287 -0.012 0.000 0.994 108 K CB -0.082 32.343 32.500 -0.125 0.000 0.906 108 K HN 0.101 nan 8.250 nan 0.000 0.488 109 P HA -0.080 nan 4.420 nan 0.000 0.263 109 P C -0.170 177.219 177.300 0.149 0.000 1.175 109 P CA 0.308 63.449 63.100 0.067 0.000 0.761 109 P CB 0.337 31.982 31.700 -0.093 0.000 0.794 110 N N -0.457 118.347 118.700 0.173 0.000 2.197 110 N HA 0.008 4.747 4.740 -0.000 0.000 0.228 110 N C -0.308 175.305 175.510 0.172 0.000 1.212 110 N CA -0.308 52.824 53.050 0.138 0.000 0.883 110 N CB -0.281 38.251 38.487 0.075 0.000 1.107 110 N HN 0.286 nan 8.380 nan 0.000 0.519 111 S N -0.366 115.494 115.700 0.267 0.000 2.600 111 S HA 0.148 4.618 4.470 -0.000 0.000 0.265 111 S C 0.601 175.312 174.600 0.184 0.000 1.325 111 S CA -0.266 58.063 58.200 0.216 0.000 1.002 111 S CB 1.031 64.381 63.200 0.249 0.000 0.921 111 S HN -0.028 nan 8.310 nan 0.000 0.554 112 D N 0.450 120.924 120.400 0.124 0.000 2.133 112 D HA -0.132 4.508 4.640 -0.000 0.000 0.192 112 D C 1.350 177.711 176.300 0.103 0.000 1.001 112 D CA 1.407 55.464 54.000 0.095 0.000 0.844 112 D CB -0.469 40.373 40.800 0.070 0.000 0.944 112 D HN 0.623 nan 8.370 nan 0.000 0.447 113 F N -0.409 119.491 119.950 -0.085 0.000 2.095 113 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 113 F C 2.046 177.748 175.800 -0.164 0.000 1.104 113 F CA 1.568 59.427 58.000 -0.236 0.000 1.232 113 F CB -0.514 38.197 39.000 -0.482 0.000 0.987 113 F HN 0.021 nan 8.300 nan 0.000 0.475 114 W N 0.236 121.661 121.300 0.209 0.000 2.476 114 W HA 0.018 4.678 4.660 -0.000 0.000 0.281 114 W C 2.556 179.158 176.519 0.138 0.000 1.230 114 W CA 0.466 57.940 57.345 0.215 0.000 1.287 114 W CB -0.292 29.371 29.460 0.339 0.000 1.108 114 W HN -0.192 nan 8.180 nan 0.000 0.567 115 R N 0.717 121.365 120.500 0.246 0.000 2.092 115 R HA -0.099 4.241 4.340 -0.000 0.000 0.231 115 R C 1.996 178.333 176.300 0.061 0.000 1.119 115 R CA 1.187 57.341 56.100 0.091 0.000 0.970 115 R CB -0.336 30.000 30.300 0.059 0.000 0.864 115 R HN 0.151 nan 8.270 nan 0.000 0.440 116 K N -0.465 119.964 120.400 0.047 0.000 2.103 116 K HA -0.212 4.108 4.320 -0.000 0.000 0.207 116 K C 1.887 178.521 176.600 0.058 0.000 1.048 116 K CA 1.454 57.748 56.287 0.011 0.000 0.930 116 K CB -0.172 32.298 32.500 -0.049 0.000 0.716 116 K HN 0.185 nan 8.250 nan 0.000 0.444 117 Y N 0.283 120.570 120.300 -0.022 0.000 2.269 117 Y HA -0.029 4.521 4.550 -0.000 0.000 0.294 117 Y C 0.671 176.720 175.900 0.248 0.000 1.120 117 Y CA 0.500 58.633 58.100 0.054 0.000 1.159 117 Y CB 0.403 38.885 38.460 0.038 0.000 1.024 117 Y HN 0.030 nan 8.280 nan 0.000 0.532 118 F N 0.000 119.931 119.950 -0.031 0.000 2.286 118 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 118 F CA 0.000 57.932 58.000 -0.114 0.000 1.383 118 F CB 0.000 38.859 39.000 -0.235 0.000 1.145 118 F HN 0.000 nan 8.300 nan 0.000 0.574