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 1bgs_1_C DATA FIRST_RESID 1 DATA SEQUENCE AQVINTFDGV ADYLQTYHKL PDNYITKSEA QALGWVASKG NLADVAPGKS DATA SEQUENCE IGGDIFSNRE GKLPGKSGRT WREADINYTS GFRNSDRILY SSDWLIYKTT DATA SEQUENCE DHYQTFTKIR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.552 177.584 -0.054 0.000 1.274 1 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 1 A CB 0.000 18.960 19.000 -0.066 0.000 0.831 2 Q N 0.887 120.651 119.800 -0.060 0.000 2.425 2 Q HA 0.059 4.401 4.340 0.002 0.000 0.213 2 Q C -0.227 175.723 176.000 -0.083 0.000 0.950 2 Q CA 0.548 56.314 55.803 -0.062 0.000 0.979 2 Q CB -1.405 27.294 28.738 -0.065 0.000 0.997 2 Q HN 0.548 nan 8.270 nan 0.000 0.509 3 V N 2.308 122.171 119.914 -0.085 0.000 2.455 3 V HA 0.258 4.379 4.120 0.002 0.000 0.273 3 V C 0.082 176.130 176.094 -0.077 0.000 1.045 3 V CA -0.436 61.798 62.300 -0.108 0.000 0.976 3 V CB 0.555 32.310 31.823 -0.112 0.000 0.993 3 V HN 0.497 nan 8.190 nan 0.000 0.475 4 I N 5.670 126.189 120.570 -0.085 0.000 2.497 4 I HA 0.527 4.699 4.170 0.002 0.000 0.284 4 I C -0.012 176.093 176.117 -0.020 0.000 1.060 4 I CA 0.020 61.301 61.300 -0.031 0.000 1.071 4 I CB 1.552 39.550 38.000 -0.002 0.000 1.216 4 I HN 0.613 nan 8.210 nan 0.000 0.442 5 N N 3.882 122.570 118.700 -0.020 0.000 2.390 5 N HA 0.104 4.846 4.740 0.002 0.000 0.259 5 N C -0.684 174.797 175.510 -0.048 0.000 1.395 5 N CA -0.052 52.996 53.050 -0.004 0.000 0.852 5 N CB 0.262 38.700 38.487 -0.082 0.000 1.371 5 N HN 0.575 nan 8.380 nan 0.000 0.491 6 T N -3.311 111.217 114.554 -0.043 0.000 2.952 6 T HA 0.516 4.868 4.350 0.002 0.000 0.286 6 T C 0.923 175.576 174.700 -0.079 0.000 1.024 6 T CA -0.589 61.447 62.100 -0.107 0.000 1.029 6 T CB 0.756 69.614 68.868 -0.016 0.000 1.094 6 T HN -0.161 nan 8.240 nan 0.000 0.515 7 F N 0.736 120.726 119.950 0.066 0.000 2.046 7 F HA 0.004 4.532 4.527 0.002 0.000 0.297 7 F C 2.443 178.282 175.800 0.065 0.000 1.123 7 F CA 1.673 59.712 58.000 0.065 0.000 1.199 7 F CB -0.766 38.264 39.000 0.050 0.000 0.972 7 F HN 0.639 nan 8.300 nan 0.000 0.474 8 D N -0.254 120.295 120.400 0.249 0.000 2.149 8 D HA -0.104 4.538 4.640 0.002 0.000 0.198 8 D C 2.434 178.813 176.300 0.132 0.000 0.990 8 D CA 1.448 55.543 54.000 0.158 0.000 0.839 8 D CB -0.691 40.182 40.800 0.122 0.000 0.948 8 D HN 0.222 nan 8.370 nan 0.000 0.460 9 G N 0.042 108.913 108.800 0.119 0.000 2.524 9 G HA2 -0.216 3.746 3.960 0.002 0.000 0.215 9 G HA3 -0.216 3.746 3.960 0.002 0.000 0.215 9 G C 1.836 176.820 174.900 0.141 0.000 1.239 9 G CA 1.248 46.415 45.100 0.112 0.000 0.798 9 G HN 0.277 nan 8.290 nan 0.000 0.557 10 V N 1.819 121.804 119.914 0.118 0.000 2.407 10 V HA -0.129 3.992 4.120 0.002 0.000 0.248 10 V C 3.341 179.512 176.094 0.129 0.000 1.055 10 V CA 1.975 64.337 62.300 0.103 0.000 1.049 10 V CB -0.975 30.880 31.823 0.053 0.000 0.662 10 V HN 0.504 nan 8.190 nan 0.000 0.455 11 A N 0.130 123.041 122.820 0.151 0.000 1.908 11 A HA -0.335 3.987 4.320 0.002 0.000 0.218 11 A C 2.054 179.722 177.584 0.140 0.000 1.181 11 A CA 2.371 54.500 52.037 0.154 0.000 0.627 11 A CB -0.744 18.350 19.000 0.156 0.000 0.818 11 A HN 0.594 nan 8.150 nan 0.000 0.445 12 D N -2.474 118.008 120.400 0.136 0.000 2.117 12 D HA -0.176 4.465 4.640 0.002 0.000 0.198 12 D C 1.713 178.107 176.300 0.156 0.000 0.982 12 D CA 1.300 55.370 54.000 0.115 0.000 0.828 12 D CB -0.179 40.683 40.800 0.104 0.000 0.967 12 D HN 0.498 nan 8.370 nan 0.000 0.464 13 Y N 0.468 120.821 120.300 0.088 0.000 2.263 13 Y HA 0.001 4.552 4.550 0.002 0.000 0.292 13 Y C 1.853 177.821 175.900 0.112 0.000 1.130 13 Y CA 1.088 59.272 58.100 0.141 0.000 1.179 13 Y CB -0.160 38.326 38.460 0.043 0.000 0.998 13 Y HN 0.021 nan 8.280 nan 0.000 0.532 14 L N -0.404 120.980 121.223 0.269 0.000 2.027 14 L HA -0.252 4.090 4.340 0.002 0.000 0.206 14 L C 2.497 179.381 176.870 0.023 0.000 1.074 14 L CA 1.295 56.208 54.840 0.122 0.000 0.745 14 L CB -0.545 41.562 42.059 0.080 0.000 0.898 14 L HN 0.200 nan 8.230 nan 0.000 0.433 15 Q N -0.759 119.079 119.800 0.064 0.000 2.226 15 Q HA -0.155 4.187 4.340 0.002 0.000 0.204 15 Q C 2.038 177.945 176.000 -0.155 0.000 0.975 15 Q CA 1.868 57.682 55.803 0.018 0.000 0.866 15 Q CB -0.206 28.554 28.738 0.037 0.000 0.915 15 Q HN 0.532 nan 8.270 nan 0.000 0.440 16 T N -0.896 113.554 114.554 -0.174 0.000 2.988 16 T HA 0.004 4.355 4.350 0.002 0.000 0.240 16 T C 1.228 175.618 174.700 -0.517 0.000 1.014 16 T CA 0.588 62.454 62.100 -0.391 0.000 1.155 16 T CB -0.170 68.459 68.868 -0.398 0.000 0.872 16 T HN 0.228 nan 8.240 nan 0.000 0.440 17 Y N 0.232 120.323 120.300 -0.349 0.000 2.500 17 Y HA 0.296 4.847 4.550 0.002 0.000 0.270 17 Y C 0.703 176.495 175.900 -0.179 0.000 1.134 17 Y CA -0.275 57.656 58.100 -0.281 0.000 1.293 17 Y CB -0.421 37.851 38.460 -0.312 0.000 1.063 17 Y HN 0.396 nan 8.280 nan 0.000 0.534 18 H N 0.625 119.496 119.070 -0.333 0.000 2.756 18 H HA -0.196 4.361 4.556 0.002 0.000 0.315 18 H C -0.299 174.889 175.328 -0.234 0.000 1.210 18 H CA 0.660 56.241 56.048 -0.777 0.000 1.150 18 H CB -1.110 28.193 29.762 -0.765 0.000 1.463 18 H HN 0.421 nan 8.280 nan 0.000 0.427 19 K N -0.924 119.538 120.400 0.102 0.000 2.625 19 K HA 0.516 4.837 4.320 0.002 0.000 0.284 19 K C -1.326 175.355 176.600 0.136 0.000 0.984 19 K CA -0.954 55.457 56.287 0.206 0.000 0.865 19 K CB 1.115 33.740 32.500 0.210 0.000 1.468 19 K HN 0.025 nan 8.250 nan 0.000 0.407 20 L N 2.331 123.544 121.223 -0.018 0.000 2.436 20 L HA 0.479 4.820 4.340 0.002 0.000 0.265 20 L C -1.777 174.874 176.870 -0.365 0.000 1.168 20 L CA -1.930 52.782 54.840 -0.213 0.000 0.815 20 L CB 0.719 42.634 42.059 -0.239 0.000 1.109 20 L HN 0.668 nan 8.230 nan 0.000 0.462 21 P HA 0.018 nan 4.420 nan 0.000 0.272 21 P C -0.397 176.753 177.300 -0.250 0.000 1.230 21 P CA -0.322 62.263 63.100 -0.859 0.000 0.788 21 P CB 0.787 31.967 31.700 -0.866 0.000 0.949 22 D N 0.933 121.205 120.400 -0.214 0.000 2.200 22 D HA -0.218 4.424 4.640 0.002 0.000 0.192 22 D C 1.543 177.789 176.300 -0.090 0.000 1.008 22 D CA 1.534 55.474 54.000 -0.099 0.000 0.872 22 D CB -0.566 40.185 40.800 -0.082 0.000 0.923 22 D HN 0.546 nan 8.370 nan 0.000 0.447 23 N N -0.359 118.248 118.700 -0.154 0.000 2.609 23 N HA -0.183 4.558 4.740 0.002 0.000 0.190 23 N C -0.277 175.013 175.510 -0.366 0.000 1.157 23 N CA 0.290 53.192 53.050 -0.247 0.000 0.918 23 N CB -0.268 38.030 38.487 -0.316 0.000 0.978 23 N HN 0.240 nan 8.380 nan 0.000 0.448 24 Y N 0.838 121.076 120.300 -0.104 0.000 2.361 24 Y HA 0.456 5.007 4.550 0.002 0.000 0.332 24 Y C 0.396 176.253 175.900 -0.072 0.000 1.101 24 Y CA -1.112 56.938 58.100 -0.084 0.000 1.137 24 Y CB 1.141 39.561 38.460 -0.068 0.000 1.207 24 Y HN -0.098 nan 8.280 nan 0.000 0.463 25 I N -0.873 119.729 120.570 0.054 0.000 2.828 25 I HA 0.560 4.732 4.170 0.002 0.000 0.302 25 I C 0.123 176.246 176.117 0.009 0.000 1.101 25 I CA -1.468 59.840 61.300 0.014 0.000 1.031 25 I CB 0.966 38.935 38.000 -0.050 0.000 1.231 25 I HN 0.540 nan 8.210 nan 0.000 0.427 26 T N -0.369 114.199 114.554 0.023 0.000 2.766 26 T HA 0.318 4.670 4.350 0.002 0.000 0.295 26 T C 0.870 175.564 174.700 -0.010 0.000 1.024 26 T CA -0.303 61.814 62.100 0.029 0.000 1.018 26 T CB 0.614 69.514 68.868 0.054 0.000 1.002 26 T HN 0.697 nan 8.240 nan 0.000 0.532 27 K N 0.584 121.003 120.400 0.031 0.000 2.063 27 K HA -0.151 4.170 4.320 0.002 0.000 0.208 27 K C 2.841 179.546 176.600 0.174 0.000 1.048 27 K CA 1.793 58.145 56.287 0.107 0.000 0.928 27 K CB -0.479 32.167 32.500 0.243 0.000 0.713 27 K HN 0.797 nan 8.250 nan 0.000 0.442 28 S N 1.319 117.095 115.700 0.127 0.000 2.353 28 S HA -0.216 4.256 4.470 0.002 0.000 0.222 28 S C 1.905 176.564 174.600 0.098 0.000 1.035 28 S CA 1.336 59.606 58.200 0.116 0.000 1.025 28 S CB -0.428 62.821 63.200 0.080 0.000 0.902 28 S HN 0.296 nan 8.310 nan 0.000 0.440 29 E N 1.867 122.103 120.200 0.060 0.000 2.097 29 E HA -0.136 4.216 4.350 0.002 0.000 0.196 29 E C 2.440 179.062 176.600 0.037 0.000 1.000 29 E CA 1.226 57.649 56.400 0.038 0.000 0.804 29 E CB -0.511 29.199 29.700 0.017 0.000 0.740 29 E HN 0.732 nan 8.360 nan 0.000 0.454 30 A N 1.020 123.850 122.820 0.015 0.000 1.902 30 A HA -0.259 4.063 4.320 0.002 0.000 0.217 30 A C 2.042 179.753 177.584 0.213 0.000 1.181 30 A CA 1.485 53.523 52.037 0.001 0.000 0.623 30 A CB -0.443 18.377 19.000 -0.300 0.000 0.818 30 A HN 0.190 nan 8.150 nan 0.000 0.443 31 Q N -0.713 119.280 119.800 0.320 0.000 2.170 31 Q HA -0.049 4.293 4.340 0.002 0.000 0.203 31 Q C 2.226 178.316 176.000 0.150 0.000 0.976 31 Q CA 1.186 57.155 55.803 0.276 0.000 0.858 31 Q CB -0.358 28.506 28.738 0.209 0.000 0.907 31 Q HN 0.682 nan 8.270 nan 0.000 0.433 32 A N 0.311 123.199 122.820 0.114 0.000 2.121 32 A HA -0.052 4.269 4.320 0.002 0.000 0.218 32 A C 1.675 179.296 177.584 0.061 0.000 1.154 32 A CA 0.807 52.888 52.037 0.073 0.000 0.679 32 A CB -0.135 18.899 19.000 0.057 0.000 0.795 32 A HN 0.283 nan 8.150 nan 0.000 0.458 33 L N -1.972 119.294 121.223 0.071 0.000 2.640 33 L HA 0.327 4.668 4.340 0.002 0.000 0.230 33 L C 1.394 178.310 176.870 0.076 0.000 1.123 33 L CA 0.581 55.455 54.840 0.056 0.000 0.900 33 L CB 0.404 42.484 42.059 0.035 0.000 1.146 33 L HN 0.491 nan 8.230 nan 0.000 0.484 34 G N -1.174 107.692 108.800 0.110 0.000 2.159 34 G HA2 -0.266 3.696 3.960 0.002 0.000 0.170 34 G HA3 -0.266 3.696 3.960 0.002 0.000 0.170 34 G C -0.340 174.660 174.900 0.166 0.000 1.007 34 G CA -0.601 44.563 45.100 0.106 0.000 0.672 34 G HN 0.220 nan 8.290 nan 0.000 0.507 35 W N 1.363 122.657 121.300 -0.011 0.000 2.303 35 W HA 0.550 5.212 4.660 0.002 0.000 0.318 35 W C 0.124 176.637 176.519 -0.010 0.000 1.362 35 W CA -0.364 56.970 57.345 -0.019 0.000 1.234 35 W CB 1.178 30.623 29.460 -0.025 0.000 1.248 35 W HN 0.681 nan 8.180 nan 0.000 0.546 36 V N 8.039 127.802 119.914 -0.253 0.000 2.439 36 V HA 0.547 4.668 4.120 0.002 0.000 0.277 36 V C 0.856 176.635 176.094 -0.526 0.000 1.008 36 V CA -0.051 62.000 62.300 -0.414 0.000 0.846 36 V CB 0.615 32.336 31.823 -0.169 0.000 1.031 36 V HN 0.984 nan 8.190 nan 0.000 0.441 37 A N 4.615 126.816 122.820 -1.032 0.000 2.054 37 A HA -0.179 4.142 4.320 0.002 0.000 0.223 37 A C 2.120 179.629 177.584 -0.124 0.000 1.169 37 A CA 2.813 54.404 52.037 -0.742 0.000 0.655 37 A CB -0.624 17.882 19.000 -0.823 0.000 0.812 37 A HN 1.630 nan 8.150 nan 0.000 0.462 38 S N -0.899 114.760 115.700 -0.068 0.000 2.522 38 S HA 0.019 4.490 4.470 0.002 0.000 0.227 38 S C 1.609 176.343 174.600 0.224 0.000 0.986 38 S CA 0.805 59.100 58.200 0.158 0.000 0.929 38 S CB 0.036 63.264 63.200 0.046 0.000 0.769 38 S HN 0.572 nan 8.310 nan 0.000 0.529 39 K N 1.151 121.557 120.400 0.010 0.000 2.186 39 K HA 0.168 4.489 4.320 0.002 0.000 0.202 39 K C 1.414 177.860 176.600 -0.257 0.000 1.052 39 K CA 0.795 57.067 56.287 -0.026 0.000 0.965 39 K CB -0.571 31.902 32.500 -0.044 0.000 0.746 39 K HN 0.544 nan 8.250 nan 0.000 0.457 40 G N 3.480 111.951 108.800 -0.548 0.000 2.165 40 G HA2 -0.201 3.761 3.960 0.002 0.000 0.226 40 G HA3 -0.201 3.761 3.960 0.002 0.000 0.226 40 G C 0.008 174.767 174.900 -0.235 0.000 1.035 40 G CA 0.374 44.950 45.100 -0.873 0.000 0.744 40 G HN 0.413 nan 8.290 nan 0.000 0.501 41 N N 0.099 118.794 118.700 -0.009 0.000 2.320 41 N HA 0.196 4.938 4.740 0.002 0.000 0.237 41 N C 1.605 177.208 175.510 0.155 0.000 1.129 41 N CA -0.141 52.951 53.050 0.070 0.000 0.854 41 N CB 0.212 38.734 38.487 0.058 0.000 1.083 41 N HN 0.432 nan 8.380 nan 0.000 0.504 42 L N 0.293 121.626 121.223 0.184 0.000 2.027 42 L HA -0.067 4.274 4.340 0.002 0.000 0.206 42 L C 2.291 179.187 176.870 0.045 0.000 1.074 42 L CA 1.456 56.321 54.840 0.040 0.000 0.745 42 L CB -0.394 41.556 42.059 -0.182 0.000 0.898 42 L HN 0.305 nan 8.230 nan 0.000 0.433 43 A N -0.312 122.560 122.820 0.087 0.000 1.948 43 A HA -0.276 4.046 4.320 0.002 0.000 0.220 43 A C 1.841 179.429 177.584 0.007 0.000 1.177 43 A CA 2.124 54.180 52.037 0.031 0.000 0.636 43 A CB -0.588 18.409 19.000 -0.006 0.000 0.815 43 A HN 0.478 nan 8.150 nan 0.000 0.449 44 D N -0.426 119.985 120.400 0.019 0.000 2.117 44 D HA -0.115 4.526 4.640 0.002 0.000 0.198 44 D C 2.197 178.507 176.300 0.018 0.000 0.982 44 D CA 2.037 56.045 54.000 0.015 0.000 0.828 44 D CB -0.316 40.496 40.800 0.020 0.000 0.967 44 D HN 0.510 nan 8.370 nan 0.000 0.464 45 V N -1.727 118.205 119.914 0.030 0.000 2.825 45 V HA 0.405 4.527 4.120 0.002 0.000 0.246 45 V C 0.875 176.973 176.094 0.006 0.000 1.068 45 V CA 0.743 63.060 62.300 0.029 0.000 1.088 45 V CB -0.148 31.713 31.823 0.063 0.000 0.733 45 V HN 0.088 nan 8.190 nan 0.000 0.468 46 A N 1.475 124.288 122.820 -0.012 0.000 2.702 46 A HA 0.808 5.129 4.320 0.002 0.000 0.305 46 A C -3.047 174.515 177.584 -0.036 0.000 1.213 46 A CA -1.454 50.564 52.037 -0.032 0.000 0.745 46 A CB 0.585 19.550 19.000 -0.059 0.000 1.161 46 A HN 0.353 nan 8.150 nan 0.000 0.445 47 P HA 0.351 nan 4.420 nan 0.000 0.268 47 P C 1.113 178.380 177.300 -0.056 0.000 1.205 47 P CA 1.652 64.728 63.100 -0.039 0.000 0.771 47 P CB 0.911 32.591 31.700 -0.035 0.000 0.858 48 G N 0.651 109.411 108.800 -0.067 0.000 2.143 48 G HA2 -0.257 3.705 3.960 0.002 0.000 0.248 48 G HA3 -0.257 3.705 3.960 0.002 0.000 0.248 48 G C 0.062 174.890 174.900 -0.121 0.000 0.991 48 G CA 0.099 45.144 45.100 -0.092 0.000 0.689 48 G HN 0.523 nan 8.290 nan 0.000 0.522 49 K N 0.109 120.450 120.400 -0.098 0.000 2.156 49 K HA 0.822 5.143 4.320 0.002 0.000 0.250 49 K C -0.079 176.443 176.600 -0.130 0.000 0.955 49 K CA -0.332 55.865 56.287 -0.149 0.000 0.855 49 K CB 1.749 34.166 32.500 -0.137 0.000 1.101 49 K HN 0.106 nan 8.250 nan 0.000 0.434 50 S N 1.268 116.798 115.700 -0.284 0.000 2.569 50 S HA 0.514 4.986 4.470 0.002 0.000 0.280 50 S C -0.911 173.584 174.600 -0.174 0.000 1.111 50 S CA -0.780 57.256 58.200 -0.275 0.000 0.887 50 S CB 0.849 63.799 63.200 -0.417 0.000 1.095 50 S HN 0.347 nan 8.310 nan 0.000 0.476 51 I N 2.669 123.145 120.570 -0.155 0.000 2.471 51 I HA 0.524 4.695 4.170 0.002 0.000 0.286 51 I C 0.876 177.118 176.117 0.208 0.000 1.079 51 I CA 0.527 61.781 61.300 -0.078 0.000 1.398 51 I CB -0.004 37.868 38.000 -0.214 0.000 1.403 51 I HN 0.800 nan 8.210 nan 0.000 0.530 52 G N 2.853 111.777 108.800 0.206 0.000 2.498 52 G HA2 0.499 4.461 3.960 0.002 0.000 0.301 52 G HA3 0.499 4.461 3.960 0.002 0.000 0.301 52 G C -0.109 174.857 174.900 0.111 0.000 1.577 52 G CA 0.074 45.259 45.100 0.142 0.000 0.868 52 G HN 0.931 nan 8.290 nan 0.000 0.599 53 G N 0.398 109.265 108.800 0.111 0.000 2.175 53 G HA2 -0.151 3.811 3.960 0.002 0.000 0.182 53 G HA3 -0.151 3.811 3.960 0.002 0.000 0.182 53 G C -0.170 174.784 174.900 0.090 0.000 1.003 53 G CA 0.189 45.375 45.100 0.143 0.000 0.666 53 G HN 0.775 nan 8.290 nan 0.000 0.506 54 D N 0.721 121.170 120.400 0.082 0.000 2.329 54 D HA 0.364 5.005 4.640 0.002 0.000 0.246 54 D C 1.085 177.422 176.300 0.063 0.000 1.111 54 D CA -0.241 53.804 54.000 0.075 0.000 0.941 54 D CB 1.079 41.939 40.800 0.100 0.000 1.169 54 D HN 0.005 nan 8.370 nan 0.000 0.441 55 I N 1.351 121.952 120.570 0.052 0.000 2.710 55 I HA -0.045 4.126 4.170 0.002 0.000 0.286 55 I C 0.219 176.411 176.117 0.125 0.000 1.181 55 I CA 0.235 61.566 61.300 0.052 0.000 1.430 55 I CB -0.323 37.687 38.000 0.015 0.000 1.367 55 I HN 0.231 nan 8.210 nan 0.000 0.577 56 F N 5.336 125.275 119.950 -0.019 0.000 2.402 56 F HA 0.282 4.810 4.527 0.002 0.000 0.355 56 F C 1.021 176.803 175.800 -0.030 0.000 1.123 56 F CA -0.234 57.755 58.000 -0.017 0.000 1.021 56 F CB 1.294 40.306 39.000 0.021 0.000 1.160 56 F HN 0.437 nan 8.300 nan 0.000 0.451 57 S N 3.688 119.026 115.700 -0.603 0.000 2.558 57 S HA -0.051 4.420 4.470 0.002 0.000 0.217 57 S C 0.432 174.691 174.600 -0.567 0.000 0.975 57 S CA 0.363 58.299 58.200 -0.440 0.000 0.912 57 S CB -0.655 62.356 63.200 -0.315 0.000 0.776 57 S HN 0.775 nan 8.310 nan 0.000 0.526 58 N N 1.801 119.816 118.700 -1.142 0.000 2.696 58 N HA -0.192 4.550 4.740 0.002 0.000 0.256 58 N C 0.616 175.843 175.510 -0.473 0.000 1.031 58 N CA 0.255 52.803 53.050 -0.836 0.000 0.730 58 N CB -1.079 37.132 38.487 -0.460 0.000 0.894 58 N HN 0.434 nan 8.380 nan 0.000 0.544 59 R N 0.272 120.487 120.500 -0.476 0.000 2.127 59 R HA -0.105 4.236 4.340 0.002 0.000 0.238 59 R C 0.749 176.941 176.300 -0.180 0.000 1.134 59 R CA 1.448 57.379 56.100 -0.282 0.000 0.975 59 R CB -0.029 30.112 30.300 -0.265 0.000 0.865 59 R HN 0.536 nan 8.270 nan 0.000 0.447 60 E N -0.450 119.661 120.200 -0.149 0.000 2.479 60 E HA 0.059 4.411 4.350 0.002 0.000 0.193 60 E C 0.692 177.235 176.600 -0.095 0.000 1.049 60 E CA 0.390 56.741 56.400 -0.082 0.000 0.870 60 E CB 0.789 30.482 29.700 -0.012 0.000 0.944 60 E HN 0.484 nan 8.360 nan 0.000 0.492 61 G N 2.688 111.396 108.800 -0.152 0.000 2.225 61 G HA2 -0.364 3.598 3.960 0.002 0.000 0.267 61 G HA3 -0.364 3.598 3.960 0.002 0.000 0.267 61 G C 0.888 175.679 174.900 -0.181 0.000 1.024 61 G CA 1.040 46.042 45.100 -0.163 0.000 0.784 61 G HN 0.273 nan 8.290 nan 0.000 0.507 62 K N -1.097 119.173 120.400 -0.217 0.000 2.155 62 K HA 0.198 4.519 4.320 0.002 0.000 0.203 62 K C 1.384 177.700 176.600 -0.474 0.000 1.052 62 K CA 0.491 56.633 56.287 -0.242 0.000 0.948 62 K CB 0.039 32.469 32.500 -0.117 0.000 0.728 62 K HN 0.459 nan 8.250 nan 0.000 0.448 63 L N 3.160 123.944 121.223 -0.732 0.000 2.326 63 L HA 0.219 4.561 4.340 0.002 0.000 0.278 63 L C -2.084 174.452 176.870 -0.556 0.000 1.092 63 L CA -2.313 51.930 54.840 -0.995 0.000 0.810 63 L CB 0.557 41.615 42.059 -1.669 0.000 1.153 63 L HN -0.016 nan 8.230 nan 0.000 0.439 64 P HA 0.024 nan 4.420 nan 0.000 0.264 64 P C -0.302 177.092 177.300 0.157 0.000 1.183 64 P CA -0.035 63.053 63.100 -0.019 0.000 0.763 64 P CB 0.621 32.364 31.700 0.072 0.000 0.807 65 G N 2.359 111.211 108.800 0.088 0.000 2.452 65 G HA2 0.674 4.635 3.960 0.002 0.000 0.324 65 G HA3 0.674 4.635 3.960 0.002 0.000 0.324 65 G C -0.889 174.053 174.900 0.069 0.000 1.214 65 G CA -0.727 44.443 45.100 0.116 0.000 0.947 65 G HN 0.618 nan 8.290 nan 0.000 0.478 66 K N -0.338 120.094 120.400 0.053 0.000 2.532 66 K HA 0.664 4.985 4.320 0.002 0.000 0.265 66 K C -0.422 176.175 176.600 -0.006 0.000 0.948 66 K CA -0.690 55.605 56.287 0.014 0.000 0.842 66 K CB 1.422 33.924 32.500 0.004 0.000 1.392 66 K HN 0.319 nan 8.250 nan 0.000 0.436 67 S N 0.555 116.248 115.700 -0.012 0.000 2.552 67 S HA 0.366 4.837 4.470 0.002 0.000 0.289 67 S C 1.192 175.770 174.600 -0.036 0.000 1.304 67 S CA 0.986 59.174 58.200 -0.020 0.000 1.063 67 S CB 0.365 63.555 63.200 -0.016 0.000 0.848 67 S HN 1.143 nan 8.310 nan 0.000 0.499 68 G N 2.572 111.344 108.800 -0.046 0.000 2.336 68 G HA2 -0.275 3.686 3.960 0.002 0.000 0.233 68 G HA3 -0.275 3.686 3.960 0.002 0.000 0.233 68 G C 0.230 175.064 174.900 -0.110 0.000 1.053 68 G CA 0.128 45.188 45.100 -0.066 0.000 0.625 68 G HN 0.726 nan 8.290 nan 0.000 0.511 69 R N 1.848 122.273 120.500 -0.124 0.000 2.296 69 R HA 0.497 4.839 4.340 0.002 0.000 0.323 69 R C -0.635 175.532 176.300 -0.221 0.000 1.067 69 R CA 0.503 56.465 56.100 -0.230 0.000 0.946 69 R CB 0.200 30.364 30.300 -0.227 0.000 0.991 69 R HN 0.170 nan 8.270 nan 0.000 0.448 70 T N 4.261 118.625 114.554 -0.317 0.000 2.859 70 T HA 0.335 4.687 4.350 0.002 0.000 0.281 70 T C -1.186 173.280 174.700 -0.390 0.000 1.005 70 T CA -0.227 61.737 62.100 -0.228 0.000 1.025 70 T CB 0.601 69.357 68.868 -0.186 0.000 0.977 70 T HN 0.492 nan 8.240 nan 0.000 0.458 71 W N 2.007 123.225 121.300 -0.137 0.000 2.666 71 W HA 0.676 5.338 4.660 0.003 0.000 0.334 71 W C 0.489 176.904 176.519 -0.174 0.000 1.051 71 W CA -0.830 56.429 57.345 -0.142 0.000 1.224 71 W CB 1.325 30.801 29.460 0.028 0.000 1.405 71 W HN 0.380 nan 8.180 nan 0.000 0.513 72 R N 1.276 121.661 120.500 -0.193 0.000 2.930 72 R HA 0.625 4.967 4.340 0.002 0.000 0.257 72 R C -0.778 175.296 176.300 -0.375 0.000 1.107 72 R CA -0.997 54.864 56.100 -0.398 0.000 0.999 72 R CB 2.497 32.262 30.300 -0.892 0.000 1.209 72 R HN 0.645 nan 8.270 nan 0.000 0.486 73 E N -0.172 119.923 120.200 -0.175 0.000 2.449 73 E HA 0.792 5.143 4.350 0.002 0.000 0.278 73 E C -1.902 174.767 176.600 0.115 0.000 0.992 73 E CA -1.252 55.155 56.400 0.011 0.000 0.807 73 E CB 2.095 31.826 29.700 0.051 0.000 1.350 73 E HN 0.581 nan 8.360 nan 0.000 0.462 74 A N 1.323 124.216 122.820 0.122 0.000 2.594 74 A HA 0.490 4.811 4.320 0.002 0.000 0.296 74 A C -1.781 175.864 177.584 0.102 0.000 1.061 74 A CA -0.967 51.105 52.037 0.059 0.000 0.689 74 A CB 1.362 20.234 19.000 -0.213 0.000 1.280 74 A HN 0.595 nan 8.150 nan 0.000 0.406 75 D N 1.327 121.828 120.400 0.169 0.000 2.389 75 D HA 0.448 5.090 4.640 0.002 0.000 0.247 75 D C 0.001 176.391 176.300 0.150 0.000 1.128 75 D CA 0.444 54.533 54.000 0.149 0.000 0.884 75 D CB 0.734 41.602 40.800 0.114 0.000 1.194 75 D HN 0.304 nan 8.370 nan 0.000 0.441 76 I N 2.329 122.906 120.570 0.012 0.000 2.562 76 I HA 0.176 4.348 4.170 0.002 0.000 0.301 76 I C 0.493 176.541 176.117 -0.115 0.000 1.003 76 I CA -0.531 60.678 61.300 -0.152 0.000 1.127 76 I CB 1.320 38.957 38.000 -0.604 0.000 1.304 76 I HN 0.368 nan 8.210 nan 0.000 0.446 77 N N 2.919 121.549 118.700 -0.117 0.000 2.776 77 N HA -0.288 4.454 4.740 0.002 0.000 0.250 77 N C -0.626 174.883 175.510 -0.003 0.000 1.112 77 N CA 0.649 53.654 53.050 -0.075 0.000 0.733 77 N CB -1.760 36.678 38.487 -0.083 0.000 1.097 77 N HN 0.621 nan 8.380 nan 0.000 0.558 78 Y N 0.621 120.875 120.300 -0.077 0.000 2.308 78 Y HA 0.465 5.016 4.550 0.002 0.000 0.329 78 Y C 1.421 177.272 175.900 -0.081 0.000 1.111 78 Y CA 0.545 58.609 58.100 -0.060 0.000 1.179 78 Y CB 1.040 39.466 38.460 -0.057 0.000 1.201 78 Y HN 0.030 nan 8.280 nan 0.000 0.483 79 T N 2.274 116.305 114.554 -0.872 0.000 3.272 79 T HA 0.202 4.553 4.350 0.002 0.000 0.247 79 T C -0.413 173.712 174.700 -0.958 0.000 0.990 79 T CA 0.588 62.296 62.100 -0.654 0.000 1.213 79 T CB -0.097 68.571 68.868 -0.333 0.000 1.124 79 T HN 0.603 nan 8.240 nan 0.000 0.401 80 S N -0.795 114.355 115.700 -0.918 0.000 2.625 80 S HA 0.693 5.165 4.470 0.002 0.000 0.271 80 S C 0.425 174.891 174.600 -0.224 0.000 1.161 80 S CA -0.105 57.782 58.200 -0.523 0.000 0.820 80 S CB 1.413 64.479 63.200 -0.224 0.000 1.137 80 S HN 1.042 nan 8.310 nan 0.000 0.470 81 G N 0.782 109.588 108.800 0.009 0.000 2.550 81 G HA2 -0.186 3.775 3.960 0.002 0.000 0.277 81 G HA3 -0.186 3.775 3.960 0.002 0.000 0.277 81 G C -0.599 174.378 174.900 0.127 0.000 1.190 81 G CA 0.194 45.299 45.100 0.008 0.000 0.971 81 G HN 1.049 nan 8.290 nan 0.000 0.559 82 F N 2.668 122.772 119.950 0.257 0.000 2.410 82 F HA 0.549 5.078 4.527 0.002 0.000 0.348 82 F C 1.635 177.598 175.800 0.271 0.000 1.106 82 F CA -0.349 57.792 58.000 0.235 0.000 1.163 82 F CB 0.926 40.005 39.000 0.131 0.000 1.129 82 F HN 0.395 nan 8.300 nan 0.000 0.516 83 R N 2.296 123.024 120.500 0.379 0.000 2.638 83 R HA 0.009 4.351 4.340 0.002 0.000 0.268 83 R C 0.039 176.468 176.300 0.214 0.000 1.006 83 R CA -0.093 56.147 56.100 0.233 0.000 1.088 83 R CB 0.022 30.411 30.300 0.147 0.000 0.950 83 R HN 0.724 nan 8.270 nan 0.000 0.419 84 N N -0.622 118.187 118.700 0.180 0.000 2.566 84 N HA 0.064 4.806 4.740 0.002 0.000 0.299 84 N C 0.087 175.627 175.510 0.050 0.000 1.277 84 N CA -0.709 52.406 53.050 0.108 0.000 0.965 84 N CB 0.507 39.061 38.487 0.112 0.000 1.142 84 N HN 0.425 nan 8.380 nan 0.000 0.596 85 S N -2.825 112.884 115.700 0.016 0.000 2.671 85 S HA 0.143 4.614 4.470 0.002 0.000 0.220 85 S C -0.624 173.995 174.600 0.033 0.000 0.951 85 S CA -0.430 57.769 58.200 -0.001 0.000 0.932 85 S CB -0.685 62.500 63.200 -0.024 0.000 0.777 85 S HN 0.490 nan 8.310 nan 0.000 0.508 86 D N 2.275 122.711 120.400 0.059 0.000 2.217 86 D HA 0.502 5.143 4.640 0.002 0.000 0.243 86 D C -0.086 176.254 176.300 0.065 0.000 1.054 86 D CA -0.299 53.761 54.000 0.101 0.000 0.838 86 D CB 1.128 41.984 40.800 0.093 0.000 1.162 86 D HN 0.098 nan 8.370 nan 0.000 0.472 87 R N 1.598 122.170 120.500 0.120 0.000 2.584 87 R HA 0.461 4.802 4.340 0.002 0.000 0.276 87 R C -0.696 175.740 176.300 0.228 0.000 1.046 87 R CA -0.701 55.444 56.100 0.075 0.000 0.906 87 R CB 2.088 32.296 30.300 -0.154 0.000 1.215 87 R HN 0.470 nan 8.270 nan 0.000 0.449 88 I N 3.103 123.803 120.570 0.217 0.000 2.428 88 I HA 0.367 4.538 4.170 0.002 0.000 0.296 88 I C -0.878 175.391 176.117 0.253 0.000 0.985 88 I CA -0.834 60.640 61.300 0.290 0.000 1.260 88 I CB 0.853 39.009 38.000 0.261 0.000 1.389 88 I HN 0.248 nan 8.210 nan 0.000 0.484 89 L N 8.607 130.009 121.223 0.299 0.000 2.404 89 L HA 0.401 4.742 4.340 0.002 0.000 0.272 89 L C -1.168 175.997 176.870 0.493 0.000 0.980 89 L CA -0.642 54.343 54.840 0.242 0.000 0.836 89 L CB 1.087 43.173 42.059 0.046 0.000 1.238 89 L HN 0.535 nan 8.230 nan 0.000 0.408 90 Y N 0.658 121.140 120.300 0.305 0.000 2.425 90 Y HA 0.756 5.307 4.550 0.002 0.000 0.344 90 Y C 0.169 175.948 175.900 -0.201 0.000 0.969 90 Y CA -1.253 56.940 58.100 0.155 0.000 1.052 90 Y CB 1.520 40.053 38.460 0.121 0.000 1.215 90 Y HN 0.563 nan 8.280 nan 0.000 0.451 91 S N 0.832 116.185 115.700 -0.578 0.000 2.687 91 S HA 0.278 4.750 4.470 0.002 0.000 0.283 91 S C 0.888 174.862 174.600 -1.043 0.000 1.170 91 S CA -0.155 57.356 58.200 -1.149 0.000 1.008 91 S CB 1.252 63.398 63.200 -1.758 0.000 1.026 91 S HN 1.044 nan 8.310 nan 0.000 0.541 92 S N 0.022 115.170 115.700 -0.920 0.000 2.493 92 S HA -0.123 4.349 4.470 0.002 0.000 0.243 92 S C 0.655 174.714 174.600 -0.901 0.000 0.991 92 S CA 0.971 58.652 58.200 -0.866 0.000 0.957 92 S CB -0.752 62.161 63.200 -0.478 0.000 0.756 92 S HN 0.903 nan 8.310 nan 0.000 0.521 93 D N -1.093 118.870 120.400 -0.728 0.000 2.593 93 D HA 0.072 4.714 4.640 0.002 0.000 0.241 93 D C -0.488 175.715 176.300 -0.161 0.000 1.257 93 D CA -0.877 52.913 54.000 -0.350 0.000 0.828 93 D CB -1.385 39.300 40.800 -0.192 0.000 1.049 93 D HN 0.521 nan 8.370 nan 0.000 0.490 94 W N 0.033 121.238 121.300 -0.159 0.000 5.950 94 W HA -0.243 4.417 4.660 0.001 0.000 0.383 94 W C -0.485 176.034 176.519 -0.001 0.000 1.418 94 W CA -0.481 56.809 57.345 -0.091 0.000 0.994 94 W CB -2.050 27.323 29.460 -0.145 0.000 2.552 94 W HN 0.063 nan 8.180 nan 0.000 1.551 95 L N 0.972 122.238 121.223 0.071 0.000 2.426 95 L HA 0.373 4.714 4.340 0.002 0.000 0.271 95 L C 0.792 177.839 176.870 0.296 0.000 1.169 95 L CA -0.221 54.734 54.840 0.191 0.000 0.836 95 L CB 0.228 42.450 42.059 0.272 0.000 1.112 95 L HN 0.013 nan 8.230 nan 0.000 0.465 96 I N 3.295 124.028 120.570 0.271 0.000 2.533 96 I HA 0.322 4.493 4.170 0.002 0.000 0.290 96 I C -1.113 175.095 176.117 0.152 0.000 1.056 96 I CA -0.726 60.770 61.300 0.326 0.000 1.057 96 I CB 1.685 39.842 38.000 0.260 0.000 1.240 96 I HN 0.360 nan 8.210 nan 0.000 0.423 97 Y N 4.458 124.922 120.300 0.273 0.000 2.562 97 Y HA 0.598 5.149 4.550 0.002 0.000 0.343 97 Y C -0.149 175.855 175.900 0.174 0.000 1.025 97 Y CA -0.808 57.404 58.100 0.187 0.000 1.082 97 Y CB 2.161 40.695 38.460 0.123 0.000 1.264 97 Y HN 0.460 nan 8.280 nan 0.000 0.478 98 K N -0.778 119.768 120.400 0.244 0.000 2.444 98 K HA 0.848 5.169 4.320 0.002 0.000 0.252 98 K C -1.430 175.196 176.600 0.043 0.000 0.993 98 K CA -0.916 55.435 56.287 0.106 0.000 0.847 98 K CB 2.434 34.766 32.500 -0.281 0.000 1.340 98 K HN 0.540 nan 8.250 nan 0.000 0.446 99 T N -0.110 114.404 114.554 -0.067 0.000 2.993 99 T HA 0.303 4.654 4.350 0.002 0.000 0.312 99 T C -0.176 174.438 174.700 -0.142 0.000 1.115 99 T CA -0.314 61.620 62.100 -0.276 0.000 1.027 99 T CB 1.500 69.948 68.868 -0.701 0.000 1.116 99 T HN 0.798 nan 8.240 nan 0.000 0.464 100 T N -0.226 114.246 114.554 -0.136 0.000 3.044 100 T HA 0.232 4.583 4.350 0.002 0.000 0.260 100 T C 0.293 174.966 174.700 -0.046 0.000 1.019 100 T CA 0.160 62.249 62.100 -0.019 0.000 0.921 100 T CB -0.068 68.801 68.868 0.001 0.000 1.053 100 T HN 0.629 nan 8.240 nan 0.000 0.533 101 D N 0.233 120.568 120.400 -0.108 0.000 2.696 101 D HA 0.097 4.738 4.640 0.002 0.000 0.269 101 D C 0.128 176.441 176.300 0.020 0.000 1.319 101 D CA -0.726 53.246 54.000 -0.047 0.000 0.826 101 D CB -1.338 39.428 40.800 -0.058 0.000 1.086 101 D HN 0.556 nan 8.370 nan 0.000 0.481 102 H N 1.174 120.143 119.070 -0.168 0.000 2.702 102 H HA -0.278 4.279 4.556 0.002 0.000 0.328 102 H C -0.552 174.790 175.328 0.024 0.000 1.111 102 H CA 0.514 56.481 56.048 -0.134 0.000 1.109 102 H CB -1.279 28.508 29.762 0.042 0.000 1.606 102 H HN 0.379 nan 8.280 nan 0.000 0.399 103 Y N -0.909 119.245 120.300 -0.243 0.000 3.978 103 Y HA -0.398 4.153 4.550 0.002 0.000 0.219 103 Y C 1.606 177.318 175.900 -0.314 0.000 1.153 103 Y CA 1.509 59.368 58.100 -0.401 0.000 1.718 103 Y CB -2.046 36.410 38.460 -0.008 0.000 1.541 103 Y HN 0.621 nan 8.280 nan 0.000 0.640 104 Q N -0.650 119.054 119.800 -0.159 0.000 2.089 104 Q HA 0.073 4.414 4.340 0.002 0.000 0.195 104 Q C 0.603 176.527 176.000 -0.127 0.000 0.963 104 Q CA 1.504 57.271 55.803 -0.059 0.000 0.834 104 Q CB 0.319 29.045 28.738 -0.020 0.000 0.906 104 Q HN 0.417 nan 8.270 nan 0.000 0.452 105 T N 0.253 114.634 114.554 -0.288 0.000 2.908 105 T HA 0.580 4.931 4.350 0.002 0.000 0.290 105 T C -1.059 173.376 174.700 -0.440 0.000 1.034 105 T CA -0.504 61.487 62.100 -0.181 0.000 1.010 105 T CB 1.046 69.865 68.868 -0.082 0.000 1.068 105 T HN -0.070 nan 8.240 nan 0.000 0.481 106 F N 1.031 120.990 119.950 0.016 0.000 2.576 106 F HA 0.632 5.161 4.527 0.003 0.000 0.313 106 F C 0.289 176.160 175.800 0.118 0.000 1.078 106 F CA -0.785 57.245 58.000 0.049 0.000 0.921 106 F CB 2.510 41.521 39.000 0.017 0.000 1.232 106 F HN 0.457 nan 8.300 nan 0.000 0.459 107 T N 0.375 115.125 114.554 0.327 0.000 2.921 107 T HA 0.295 4.647 4.350 0.002 0.000 0.297 107 T C -0.888 173.784 174.700 -0.047 0.000 1.013 107 T CA -1.114 61.066 62.100 0.133 0.000 0.990 107 T CB 1.861 70.723 68.868 -0.009 0.000 1.023 107 T HN 0.528 nan 8.240 nan 0.000 0.447 108 K N 3.027 123.248 120.400 -0.297 0.000 2.379 108 K HA 0.261 4.582 4.320 0.002 0.000 0.284 108 K C 0.699 177.097 176.600 -0.337 0.000 1.044 108 K CA -0.376 55.447 56.287 -0.775 0.000 0.974 108 K CB 0.255 32.375 32.500 -0.635 0.000 0.962 108 K HN 0.789 nan 8.250 nan 0.000 0.474 109 I N 0.539 120.954 120.570 -0.258 0.000 4.139 109 I HA 0.266 4.437 4.170 0.002 0.000 0.335 109 I C 0.295 176.386 176.117 -0.044 0.000 1.327 109 I CA -0.550 60.688 61.300 -0.104 0.000 1.112 109 I CB 0.282 38.260 38.000 -0.038 0.000 1.058 109 I HN 0.298 nan 8.210 nan 0.000 0.396 110 R N 0.000 120.473 120.500 -0.045 0.000 2.786 110 R HA 0.000 4.341 4.340 0.002 0.000 0.208 110 R CA 0.000 56.111 56.100 0.019 0.000 0.921 110 R CB 0.000 30.350 30.300 0.083 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535