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 2bx5_1_K DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQSIS SYLNWYQQKP GKAPKLLIYA DATA SEQUENCE ASSLQSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ SYSTPNTFGQ DATA SEQUENCE GTKVEI 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.307 176.300 0.012 0.000 2.045 1 D CA 0.000 54.009 54.000 0.015 0.000 0.868 1 D CB 0.000 40.807 40.800 0.012 0.000 0.688 2 I N 1.995 122.569 120.570 0.007 0.000 2.378 2 I HA 0.375 4.545 4.170 -0.000 0.000 0.291 2 I C -0.054 176.057 176.117 -0.010 0.000 0.992 2 I CA -0.528 60.767 61.300 -0.008 0.000 1.154 2 I CB 1.255 39.244 38.000 -0.018 0.000 1.315 2 I HN 0.310 nan 8.210 nan 0.000 0.448 3 Q N 5.098 124.893 119.800 -0.007 0.000 2.333 3 Q HA 0.574 4.914 4.340 -0.000 0.000 0.268 3 Q C -0.665 175.336 176.000 0.002 0.000 1.007 3 Q CA -0.705 55.100 55.803 0.004 0.000 0.810 3 Q CB 2.560 31.306 28.738 0.013 0.000 1.264 3 Q HN 0.451 nan 8.270 nan 0.000 0.452 4 M N 1.208 120.811 119.600 0.004 0.000 2.444 4 M HA 0.510 4.990 4.480 -0.000 0.000 0.319 4 M C -0.396 175.922 176.300 0.029 0.000 1.183 4 M CA -0.323 54.977 55.300 -0.000 0.000 1.032 4 M CB 1.407 33.987 32.600 -0.034 0.000 1.569 4 M HN 0.472 nan 8.290 nan 0.000 0.468 5 T N 1.273 115.849 114.554 0.038 0.000 3.170 5 T HA 0.399 4.749 4.350 -0.000 0.000 0.315 5 T C -0.791 173.952 174.700 0.072 0.000 0.967 5 T CA -0.728 61.405 62.100 0.054 0.000 1.024 5 T CB 1.496 70.394 68.868 0.050 0.000 1.018 5 T HN 0.613 nan 8.240 nan 0.000 0.449 6 Q N 2.686 122.531 119.800 0.074 0.000 2.348 6 Q HA 0.623 4.963 4.340 -0.000 0.000 0.265 6 Q C -0.669 175.383 176.000 0.087 0.000 0.998 6 Q CA -0.569 55.293 55.803 0.098 0.000 0.831 6 Q CB 0.848 29.641 28.738 0.092 0.000 1.251 6 Q HN 0.748 nan 8.270 nan 0.000 0.456 7 S N 4.342 120.104 115.700 0.103 0.000 2.473 7 S HA 0.789 5.259 4.470 -0.000 0.000 0.307 7 S C -2.635 172.006 174.600 0.068 0.000 1.094 7 S CA -1.256 56.986 58.200 0.072 0.000 1.070 7 S CB 1.896 65.131 63.200 0.059 0.000 1.019 7 S HN 0.541 nan 8.310 nan 0.000 0.480 8 P HA 0.553 nan 4.420 nan 0.000 0.348 8 P C 0.314 177.628 177.300 0.023 0.000 1.286 8 P CA -0.569 62.548 63.100 0.028 0.000 0.781 8 P CB 0.797 32.505 31.700 0.013 0.000 1.688 9 S N -0.673 115.033 115.700 0.010 0.000 2.440 9 S HA 0.075 4.545 4.470 -0.000 0.000 0.194 9 S C 0.887 175.481 174.600 -0.010 0.000 0.952 9 S CA 0.432 58.632 58.200 -0.001 0.000 0.898 9 S CB -1.078 62.122 63.200 0.000 0.000 0.875 9 S HN 0.689 nan 8.310 nan 0.000 0.581 10 S N 2.392 118.086 115.700 -0.011 0.000 2.528 10 S HA 0.552 5.022 4.470 -0.000 0.000 0.277 10 S C -0.739 173.847 174.600 -0.024 0.000 1.297 10 S CA -0.494 57.694 58.200 -0.020 0.000 1.052 10 S CB 0.430 63.622 63.200 -0.013 0.000 0.917 10 S HN 0.223 nan 8.310 nan 0.000 0.492 11 L N 2.869 124.068 121.223 -0.040 0.000 2.409 11 L HA 0.834 5.174 4.340 -0.000 0.000 0.262 11 L C -0.630 176.205 176.870 -0.058 0.000 0.992 11 L CA 0.123 54.936 54.840 -0.044 0.000 0.817 11 L CB 2.287 44.318 42.059 -0.047 0.000 1.350 11 L HN 1.103 nan 8.230 nan 0.000 0.411 12 S N 2.568 118.243 115.700 -0.042 0.000 2.543 12 S HA 1.025 5.495 4.470 -0.000 0.000 0.271 12 S C -1.138 173.450 174.600 -0.021 0.000 1.148 12 S CA 0.165 58.345 58.200 -0.033 0.000 0.914 12 S CB 1.676 64.870 63.200 -0.010 0.000 1.096 12 S HN 1.397 nan 8.310 nan 0.000 0.471 13 A N 1.683 124.496 122.820 -0.011 0.000 2.524 13 A HA 0.950 5.270 4.320 -0.000 0.000 0.303 13 A C -0.381 177.210 177.584 0.011 0.000 1.195 13 A CA -0.409 51.623 52.037 -0.009 0.000 0.651 13 A CB 0.834 19.815 19.000 -0.031 0.000 1.323 13 A HN 1.415 nan 8.150 nan 0.000 0.479 14 S N -1.628 114.074 115.700 0.003 0.000 2.806 14 S HA 0.605 5.075 4.470 -0.000 0.000 0.315 14 S C -0.783 173.819 174.600 0.003 0.000 1.127 14 S CA -0.274 57.934 58.200 0.013 0.000 0.918 14 S CB 1.355 64.561 63.200 0.009 0.000 1.240 14 S HN 1.171 nan 8.310 nan 0.000 0.552 15 V N 2.569 122.488 119.914 0.008 0.000 2.409 15 V HA 0.440 4.560 4.120 -0.000 0.000 0.270 15 V C 1.513 177.596 176.094 -0.019 0.000 1.019 15 V CA 1.450 63.749 62.300 -0.001 0.000 1.066 15 V CB -0.445 31.382 31.823 0.006 0.000 1.021 15 V HN 1.279 nan 8.190 nan 0.000 0.476 16 G N 4.189 112.967 108.800 -0.036 0.000 2.253 16 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.209 16 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.209 16 G C -0.078 174.787 174.900 -0.058 0.000 0.997 16 G CA -0.067 45.003 45.100 -0.049 0.000 0.640 16 G HN 0.686 nan 8.290 nan 0.000 0.496 17 D N 0.763 121.132 120.400 -0.051 0.000 2.419 17 D HA 0.426 5.066 4.640 -0.000 0.000 0.236 17 D C 0.878 177.128 176.300 -0.084 0.000 1.165 17 D CA 0.311 54.276 54.000 -0.057 0.000 0.882 17 D CB 0.466 41.239 40.800 -0.045 0.000 1.201 17 D HN 0.187 nan 8.370 nan 0.000 0.443 18 R N 1.237 121.687 120.500 -0.084 0.000 2.349 18 R HA 0.416 4.756 4.340 -0.000 0.000 0.299 18 R C -1.372 174.861 176.300 -0.112 0.000 1.027 18 R CA -0.568 55.468 56.100 -0.107 0.000 0.958 18 R CB 1.084 31.329 30.300 -0.091 0.000 1.047 18 R HN 0.230 nan 8.270 nan 0.000 0.468 19 V N 3.560 123.384 119.914 -0.151 0.000 2.378 19 V HA 0.245 4.365 4.120 -0.000 0.000 0.288 19 V C -0.365 175.629 176.094 -0.166 0.000 1.016 19 V CA -0.528 61.679 62.300 -0.155 0.000 0.840 19 V CB 2.022 33.731 31.823 -0.191 0.000 0.994 19 V HN 0.769 nan 8.190 nan 0.000 0.431 20 T N 6.850 121.332 114.554 -0.121 0.000 2.770 20 T HA 0.645 4.995 4.350 -0.000 0.000 0.297 20 T C -0.247 174.405 174.700 -0.081 0.000 0.997 20 T CA -0.114 61.921 62.100 -0.108 0.000 0.949 20 T CB 0.529 69.354 68.868 -0.071 0.000 0.941 20 T HN 0.391 nan 8.240 nan 0.000 0.457 21 I N 2.552 123.061 120.570 -0.100 0.000 2.441 21 I HA 0.423 4.593 4.170 -0.000 0.000 0.295 21 I C 0.126 176.294 176.117 0.086 0.000 0.994 21 I CA -0.854 60.440 61.300 -0.011 0.000 1.144 21 I CB 1.903 39.900 38.000 -0.004 0.000 1.314 21 I HN 0.427 nan 8.210 nan 0.000 0.445 22 T N 4.413 119.065 114.554 0.164 0.000 2.779 22 T HA 0.353 4.703 4.350 -0.000 0.000 0.280 22 T C -0.702 174.172 174.700 0.291 0.000 0.987 22 T CA -0.397 61.832 62.100 0.216 0.000 0.966 22 T CB 1.420 70.362 68.868 0.124 0.000 0.933 22 T HN 0.683 nan 8.240 nan 0.000 0.442 23 c N 4.010 122.840 118.600 0.383 0.000 2.562 23 c HA 0.863 5.433 4.570 -0.000 0.000 0.332 23 c C -1.139 173.109 174.090 0.263 0.000 1.201 23 c CA -0.593 55.897 56.329 0.267 0.000 1.803 23 c CB 0.706 43.307 42.510 0.151 0.000 2.328 23 c HN 0.948 nan 8.230 nan 0.000 0.500 24 R N 2.574 123.183 120.500 0.182 0.000 2.572 24 R HA 0.518 4.858 4.340 -0.000 0.000 0.273 24 R C -1.017 175.355 176.300 0.120 0.000 1.168 24 R CA -0.221 55.987 56.100 0.179 0.000 1.021 24 R CB 1.454 31.822 30.300 0.113 0.000 1.249 24 R HN 0.914 nan 8.270 nan 0.000 0.423 25 A N 1.018 123.927 122.820 0.148 0.000 2.279 25 A HA 0.365 4.685 4.320 -0.000 0.000 0.303 25 A C 1.079 178.684 177.584 0.035 0.000 1.108 25 A CA -0.261 51.814 52.037 0.063 0.000 0.830 25 A CB 0.854 19.887 19.000 0.055 0.000 1.106 25 A HN 0.794 nan 8.150 nan 0.000 0.493 26 S N -0.348 115.354 115.700 0.004 0.000 2.562 26 S HA 0.138 4.608 4.470 -0.000 0.000 0.221 26 S C 0.407 174.999 174.600 -0.013 0.000 0.975 26 S CA 0.567 58.766 58.200 -0.000 0.000 0.918 26 S CB -0.464 62.736 63.200 -0.001 0.000 0.772 26 S HN 0.908 nan 8.310 nan 0.000 0.531 27 Q N -0.252 119.527 119.800 -0.036 0.000 2.426 27 Q HA 0.451 4.791 4.340 -0.000 0.000 0.278 27 Q C -1.113 174.831 176.000 -0.093 0.000 1.007 27 Q CA -0.771 55.002 55.803 -0.051 0.000 0.850 27 Q CB 0.910 29.618 28.738 -0.050 0.000 1.427 27 Q HN -0.013 nan 8.270 nan 0.000 0.391 28 S N 1.719 117.378 115.700 -0.069 0.000 2.885 28 S HA -0.011 4.459 4.470 -0.000 0.000 0.334 28 S C 0.610 175.060 174.600 -0.250 0.000 1.224 28 S CA -0.007 58.148 58.200 -0.074 0.000 1.080 28 S CB -0.576 62.612 63.200 -0.021 0.000 0.801 28 S HN 0.546 nan 8.310 nan 0.000 0.510 29 I N 3.614 124.045 120.570 -0.232 0.000 3.478 29 I HA 0.364 4.534 4.170 -0.000 0.000 0.347 29 I C 0.858 176.989 176.117 0.023 0.000 1.443 29 I CA -0.154 60.763 61.300 -0.638 0.000 1.097 29 I CB -0.319 37.395 38.000 -0.477 0.000 1.598 29 I HN 0.750 nan 8.210 nan 0.000 0.474 30 S N 2.484 118.303 115.700 0.200 0.000 4.158 30 S HA -0.435 4.035 4.470 -0.000 0.000 0.538 30 S C 1.003 175.722 174.600 0.198 0.000 1.570 30 S CA 2.321 60.678 58.200 0.263 0.000 3.943 30 S CB -1.342 62.077 63.200 0.366 0.000 1.469 30 S HN 1.113 nan 8.310 nan 0.000 0.455 31 S N -0.493 115.297 115.700 0.150 0.000 2.586 31 S HA 0.380 4.850 4.470 -0.000 0.000 0.218 31 S C -1.218 173.382 174.600 -0.001 0.000 0.761 31 S CA -0.177 58.125 58.200 0.171 0.000 0.999 31 S CB -0.272 62.967 63.200 0.065 0.000 1.634 31 S HN 0.593 nan 8.310 nan 0.000 0.482 32 Y N 1.678 122.056 120.300 0.131 0.000 2.849 32 Y HA 0.565 5.115 4.550 -0.000 0.000 0.356 32 Y C -0.192 175.625 175.900 -0.138 0.000 1.236 32 Y CA -0.442 57.674 58.100 0.027 0.000 1.508 32 Y CB 0.620 39.158 38.460 0.130 0.000 1.619 32 Y HN 0.404 nan 8.280 nan 0.000 0.513 33 L N 2.147 123.302 121.223 -0.113 0.000 2.410 33 L HA 0.554 4.894 4.340 -0.000 0.000 0.270 33 L C -1.191 175.557 176.870 -0.203 0.000 0.983 33 L CA -0.500 54.135 54.840 -0.341 0.000 0.822 33 L CB 1.213 42.748 42.059 -0.873 0.000 1.285 33 L HN 0.312 nan 8.230 nan 0.000 0.409 34 N N 2.976 121.514 118.700 -0.271 0.000 2.404 34 N HA 0.454 5.194 4.740 -0.000 0.000 0.297 34 N C -1.823 173.448 175.510 -0.398 0.000 1.163 34 N CA -0.293 52.642 53.050 -0.192 0.000 0.864 34 N CB 1.715 40.105 38.487 -0.161 0.000 1.247 34 N HN 0.482 nan 8.380 nan 0.000 0.510 35 W N 0.937 122.155 121.300 -0.135 0.000 2.619 35 W HA 0.398 5.058 4.660 -0.000 0.000 0.327 35 W C -0.910 175.523 176.519 -0.144 0.000 1.027 35 W CA -0.525 56.805 57.345 -0.025 0.000 1.233 35 W CB 0.832 30.323 29.460 0.051 0.000 1.370 35 W HN 0.373 nan 8.180 nan 0.000 0.453 36 Y N 1.951 122.465 120.300 0.356 0.000 2.409 36 Y HA 0.378 4.928 4.550 -0.000 0.000 0.339 36 Y C 0.236 176.289 175.900 0.256 0.000 1.033 36 Y CA -1.028 57.228 58.100 0.260 0.000 1.094 36 Y CB 2.018 40.617 38.460 0.231 0.000 1.210 36 Y HN 0.293 nan 8.280 nan 0.000 0.456 37 Q N 3.335 123.258 119.800 0.205 0.000 2.309 37 Q HA 0.489 4.829 4.340 -0.000 0.000 0.264 37 Q C -1.639 174.344 176.000 -0.027 0.000 1.008 37 Q CA -1.006 54.714 55.803 -0.139 0.000 0.853 37 Q CB 1.652 30.215 28.738 -0.292 0.000 1.314 37 Q HN 0.792 nan 8.270 nan 0.000 0.448 38 Q N 2.274 122.028 119.800 -0.076 0.000 2.263 38 Q HA 0.453 4.793 4.340 -0.000 0.000 0.266 38 Q C -1.466 174.523 176.000 -0.018 0.000 1.002 38 Q CA -0.897 54.904 55.803 -0.004 0.000 0.790 38 Q CB 1.939 30.709 28.738 0.054 0.000 1.272 38 Q HN 0.318 nan 8.270 nan 0.000 0.435 39 K N 3.015 123.418 120.400 0.004 0.000 2.326 39 K HA 0.249 4.569 4.320 -0.000 0.000 0.275 39 K C -2.288 174.356 176.600 0.073 0.000 1.018 39 K CA -1.773 54.546 56.287 0.053 0.000 0.962 39 K CB 0.374 32.911 32.500 0.061 0.000 0.953 39 K HN 0.455 nan 8.250 nan 0.000 0.475 40 P HA -0.078 nan 4.420 nan 0.000 0.258 40 P C 0.447 177.786 177.300 0.065 0.000 1.187 40 P CA 0.898 64.063 63.100 0.108 0.000 0.767 40 P CB 0.321 32.123 31.700 0.169 0.000 0.770 41 G N 1.923 110.748 108.800 0.042 0.000 2.201 41 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.212 41 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.212 41 G C 0.490 175.397 174.900 0.012 0.000 0.994 41 G CA -0.254 44.859 45.100 0.023 0.000 0.644 41 G HN 0.444 nan 8.290 nan 0.000 0.508 42 K N 0.172 120.580 120.400 0.014 0.000 2.651 42 K HA 0.905 5.225 4.320 -0.000 0.000 0.283 42 K C 0.233 176.826 176.600 -0.011 0.000 1.018 42 K CA 0.195 56.485 56.287 0.003 0.000 1.127 42 K CB 0.865 33.371 32.500 0.010 0.000 1.501 42 K HN 0.847 nan 8.250 nan 0.000 0.608 43 A N 1.160 123.970 122.820 -0.016 0.000 2.386 43 A HA 0.553 4.873 4.320 -0.000 0.000 0.311 43 A C -2.606 174.965 177.584 -0.021 0.000 1.068 43 A CA -1.634 50.379 52.037 -0.041 0.000 0.743 43 A CB 0.988 19.959 19.000 -0.048 0.000 1.258 43 A HN 0.251 nan 8.150 nan 0.000 0.429 44 P HA 0.039 nan 4.420 nan 0.000 0.257 44 P C -0.611 176.798 177.300 0.182 0.000 1.189 44 P CA 0.604 63.727 63.100 0.039 0.000 0.780 44 P CB 0.125 31.758 31.700 -0.111 0.000 0.772 45 K N 2.915 123.430 120.400 0.191 0.000 2.205 45 K HA 0.230 4.550 4.320 -0.000 0.000 0.279 45 K C -0.051 176.680 176.600 0.218 0.000 1.027 45 K CA -1.033 55.358 56.287 0.174 0.000 0.932 45 K CB 0.701 33.227 32.500 0.044 0.000 1.032 45 K HN 0.266 nan 8.250 nan 0.000 0.466 46 L N 4.996 126.288 121.223 0.115 0.000 2.500 46 L HA -0.005 4.335 4.340 -0.000 0.000 0.272 46 L C 0.702 177.423 176.870 -0.248 0.000 1.149 46 L CA 0.661 55.330 54.840 -0.284 0.000 0.897 46 L CB -0.084 41.795 42.059 -0.301 0.000 1.178 46 L HN 0.690 nan 8.230 nan 0.000 0.473 47 L N 5.633 126.722 121.223 -0.223 0.000 2.127 47 L HA 0.190 4.530 4.340 -0.000 0.000 0.203 47 L C 0.598 177.388 176.870 -0.133 0.000 1.080 47 L CA 0.748 55.483 54.840 -0.174 0.000 0.768 47 L CB -0.063 41.929 42.059 -0.111 0.000 0.924 47 L HN 0.502 nan 8.230 nan 0.000 0.444 48 I N -3.033 117.500 120.570 -0.060 0.000 3.181 48 I HA 0.266 4.436 4.170 -0.000 0.000 0.311 48 I C -1.667 174.640 176.117 0.317 0.000 1.287 48 I CA -0.722 60.639 61.300 0.103 0.000 0.958 48 I CB 3.153 41.278 38.000 0.209 0.000 1.294 48 I HN -0.223 nan 8.210 nan 0.000 0.467 49 Y N 1.398 121.734 120.300 0.060 0.000 2.362 49 Y HA 0.419 4.969 4.550 -0.000 0.000 0.326 49 Y C 0.608 176.543 175.900 0.058 0.000 1.083 49 Y CA -0.415 57.705 58.100 0.033 0.000 1.073 49 Y CB 2.158 40.630 38.460 0.019 0.000 1.211 49 Y HN 0.762 nan 8.280 nan 0.000 0.433 50 A N 3.382 126.195 122.820 -0.012 0.000 2.767 50 A HA -0.134 4.186 4.320 -0.000 0.000 0.282 50 A C 1.090 178.724 177.584 0.082 0.000 1.416 50 A CA 1.738 53.767 52.037 -0.014 0.000 0.932 50 A CB -1.920 17.042 19.000 -0.064 0.000 0.979 50 A HN 2.166 nan 8.150 nan 0.000 0.616 51 A N -4.088 118.833 122.820 0.168 0.000 3.845 51 A HA 0.331 4.651 4.320 -0.000 0.000 0.201 51 A C 1.107 178.846 177.584 0.259 0.000 1.302 51 A CA 1.729 53.933 52.037 0.278 0.000 1.172 51 A CB -1.854 17.364 19.000 0.364 0.000 1.055 51 A HN 2.703 nan 8.150 nan 0.000 0.774 52 S N -2.896 112.924 115.700 0.201 0.000 6.975 52 S HA 0.228 4.698 4.470 -0.000 0.000 0.064 52 S C 0.641 175.316 174.600 0.124 0.000 1.373 52 S CA 1.313 59.596 58.200 0.139 0.000 1.206 52 S CB -1.167 62.097 63.200 0.107 0.000 1.504 52 S HN 2.113 nan 8.310 nan 0.000 0.539 53 S N 3.240 119.015 115.700 0.126 0.000 3.712 53 S HA 0.084 4.554 4.470 -0.000 0.000 0.442 53 S C 0.527 175.218 174.600 0.152 0.000 1.086 53 S CA -0.091 58.189 58.200 0.133 0.000 1.356 53 S CB -1.417 61.873 63.200 0.151 0.000 0.876 53 S HN 0.431 nan 8.310 nan 0.000 0.547 54 L N 3.187 124.467 121.223 0.094 0.000 2.294 54 L HA 0.202 4.542 4.340 -0.000 0.000 0.203 54 L C 0.666 177.539 176.870 0.005 0.000 1.150 54 L CA 0.186 55.061 54.840 0.057 0.000 0.847 54 L CB 0.161 42.247 42.059 0.046 0.000 1.231 54 L HN 0.673 nan 8.230 nan 0.000 0.568 55 Q N -1.035 118.736 119.800 -0.049 0.000 2.345 55 Q HA 0.301 4.641 4.340 -0.000 0.000 0.275 55 Q C -1.056 174.897 176.000 -0.078 0.000 1.063 55 Q CA -0.431 55.296 55.803 -0.127 0.000 0.819 55 Q CB 2.183 30.756 28.738 -0.275 0.000 1.356 55 Q HN 0.513 nan 8.270 nan 0.000 0.418 56 S N 1.288 116.944 115.700 -0.072 0.000 2.558 56 S HA 0.353 4.823 4.470 -0.000 0.000 0.291 56 S C 1.066 175.639 174.600 -0.044 0.000 1.306 56 S CA 1.090 59.266 58.200 -0.040 0.000 1.056 56 S CB 0.277 63.459 63.200 -0.031 0.000 0.836 56 S HN 1.012 nan 8.310 nan 0.000 0.504 57 G N 1.803 110.591 108.800 -0.020 0.000 2.640 57 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.226 57 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.226 57 G C 0.301 175.199 174.900 -0.004 0.000 1.222 57 G CA 0.054 45.146 45.100 -0.013 0.000 0.729 57 G HN 0.864 nan 8.290 nan 0.000 0.516 58 V N 4.437 124.337 119.914 -0.024 0.000 2.479 58 V HA 0.462 4.582 4.120 -0.000 0.000 0.281 58 V C -0.959 175.177 176.094 0.069 0.000 1.031 58 V CA -1.054 61.240 62.300 -0.010 0.000 1.038 58 V CB 0.873 32.643 31.823 -0.088 0.000 0.981 58 V HN 0.331 nan 8.190 nan 0.000 0.478 59 P HA -0.041 nan 4.420 nan 0.000 0.269 59 P C 0.719 178.114 177.300 0.159 0.000 1.200 59 P CA 0.494 63.693 63.100 0.166 0.000 0.779 59 P CB 0.348 32.200 31.700 0.253 0.000 0.841 60 S N 0.708 116.461 115.700 0.088 0.000 2.527 60 S HA -0.075 4.395 4.470 -0.000 0.000 0.222 60 S C 1.495 176.113 174.600 0.031 0.000 0.985 60 S CA -0.067 58.166 58.200 0.055 0.000 0.921 60 S CB -0.394 62.823 63.200 0.028 0.000 0.772 60 S HN 0.421 nan 8.310 nan 0.000 0.529 61 R N 1.691 122.192 120.500 0.001 0.000 2.072 61 R HA 0.056 4.396 4.340 -0.000 0.000 0.221 61 R C 0.255 176.499 176.300 -0.093 0.000 1.166 61 R CA 0.379 56.415 56.100 -0.107 0.000 0.917 61 R CB -1.896 28.260 30.300 -0.241 0.000 0.815 61 R HN 0.406 nan 8.270 nan 0.000 0.444 62 F N 3.788 123.696 119.950 -0.070 0.000 1.902 62 F HA -0.191 4.336 4.527 -0.000 0.000 0.329 62 F C 0.321 176.062 175.800 -0.098 0.000 1.055 62 F CA 0.754 58.697 58.000 -0.095 0.000 0.725 62 F CB -0.598 38.376 39.000 -0.043 0.000 0.586 62 F HN 0.280 nan 8.300 nan 0.000 0.462 63 S N 1.607 117.298 115.700 -0.016 0.000 2.473 63 S HA 0.896 5.366 4.470 -0.000 0.000 0.307 63 S C -0.078 174.454 174.600 -0.114 0.000 1.094 63 S CA -0.367 57.810 58.200 -0.039 0.000 1.070 63 S CB 2.149 65.323 63.200 -0.045 0.000 1.019 63 S HN 0.672 nan 8.310 nan 0.000 0.480 64 G N 0.711 109.466 108.800 -0.076 0.000 2.571 64 G HA2 0.739 4.699 3.960 -0.000 0.000 0.304 64 G HA3 0.739 4.699 3.960 -0.000 0.000 0.304 64 G C -0.869 174.075 174.900 0.073 0.000 1.314 64 G CA -0.635 44.408 45.100 -0.096 0.000 0.975 64 G HN 1.461 nan 8.290 nan 0.000 0.485 65 S N -0.743 115.041 115.700 0.140 0.000 2.588 65 S HA 0.949 5.419 4.470 -0.000 0.000 0.269 65 S C -0.317 174.386 174.600 0.171 0.000 1.157 65 S CA -0.030 58.247 58.200 0.128 0.000 0.824 65 S CB 1.752 64.977 63.200 0.043 0.000 1.126 65 S HN 2.635 nan 8.310 nan 0.000 0.464 66 G N -0.260 108.570 108.800 0.050 0.000 2.379 66 G HA2 0.440 4.400 3.960 -0.000 0.000 0.609 66 G HA3 0.440 4.400 3.960 -0.000 0.000 0.609 66 G C -0.896 173.851 174.900 -0.255 0.000 1.484 66 G CA -0.130 44.838 45.100 -0.219 0.000 0.921 66 G HN 1.764 nan 8.290 nan 0.000 0.658 67 S N 0.480 115.882 115.700 -0.498 0.000 2.653 67 S HA 0.790 5.260 4.470 -0.000 0.000 0.268 67 S C 0.843 175.262 174.600 -0.302 0.000 1.153 67 S CA 1.356 59.403 58.200 -0.255 0.000 1.036 67 S CB 0.647 63.793 63.200 -0.090 0.000 1.103 67 S HN 2.896 nan 8.310 nan 0.000 0.466 68 G N 3.630 112.342 108.800 -0.146 0.000 3.597 68 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.256 68 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.256 68 G C 1.017 175.891 174.900 -0.044 0.000 1.792 68 G CA 0.816 45.886 45.100 -0.049 0.000 1.219 68 G HN 1.280 nan 8.290 nan 0.000 0.577 69 T N 0.401 114.874 114.554 -0.136 0.000 3.057 69 T HA 0.286 4.636 4.350 -0.000 0.000 0.254 69 T C 0.041 174.710 174.700 -0.053 0.000 1.094 69 T CA 1.708 63.781 62.100 -0.045 0.000 1.088 69 T CB -0.165 68.681 68.868 -0.038 0.000 0.934 69 T HN 0.528 nan 8.240 nan 0.000 0.497 70 D N -0.090 120.097 120.400 -0.355 0.000 2.863 70 D HA 0.418 5.058 4.640 -0.000 0.000 0.245 70 D C -1.655 174.341 176.300 -0.507 0.000 1.211 70 D CA -0.436 53.421 54.000 -0.238 0.000 0.888 70 D CB 1.279 41.990 40.800 -0.149 0.000 1.483 70 D HN 0.130 nan 8.370 nan 0.000 0.533 71 F N 0.665 120.682 119.950 0.112 0.000 2.578 71 F HA 0.473 5.000 4.527 -0.000 0.000 0.311 71 F C 0.340 176.317 175.800 0.294 0.000 1.094 71 F CA -0.657 57.466 58.000 0.205 0.000 0.923 71 F CB 2.445 41.590 39.000 0.242 0.000 1.230 71 F HN 0.082 nan 8.300 nan 0.000 0.450 72 T N 0.504 115.320 114.554 0.437 0.000 2.916 72 T HA 0.672 5.022 4.350 -0.000 0.000 0.298 72 T C -1.588 173.073 174.700 -0.065 0.000 1.031 72 T CA -0.687 61.539 62.100 0.210 0.000 0.993 72 T CB 1.680 70.588 68.868 0.067 0.000 1.045 72 T HN 0.642 nan 8.240 nan 0.000 0.454 73 L N 3.103 124.023 121.223 -0.506 0.000 2.280 73 L HA 0.638 4.978 4.340 -0.000 0.000 0.287 73 L C -0.266 176.342 176.870 -0.437 0.000 1.023 73 L CA 0.007 54.336 54.840 -0.852 0.000 0.819 73 L CB 1.367 42.381 42.059 -1.743 0.000 1.212 73 L HN 0.931 nan 8.230 nan 0.000 0.420 74 T N 5.941 120.316 114.554 -0.298 0.000 2.767 74 T HA 0.505 4.855 4.350 -0.000 0.000 0.288 74 T C 0.141 174.684 174.700 -0.263 0.000 0.963 74 T CA -0.187 61.776 62.100 -0.228 0.000 1.019 74 T CB 0.680 69.455 68.868 -0.154 0.000 0.923 74 T HN 0.439 nan 8.240 nan 0.000 0.468 75 I N 3.064 123.450 120.570 -0.306 0.000 2.287 75 I HA 0.153 4.323 4.170 -0.000 0.000 0.290 75 I C 1.801 177.734 176.117 -0.307 0.000 1.069 75 I CA -0.633 60.419 61.300 -0.412 0.000 1.237 75 I CB 0.835 38.506 38.000 -0.549 0.000 1.418 75 I HN 0.786 nan 8.210 nan 0.000 0.481 76 S N 3.286 118.830 115.700 -0.261 0.000 2.374 76 S HA -0.154 4.316 4.470 -0.000 0.000 0.227 76 S C 0.975 175.464 174.600 -0.185 0.000 1.037 76 S CA 1.000 59.089 58.200 -0.185 0.000 1.024 76 S CB -0.011 63.104 63.200 -0.142 0.000 0.861 76 S HN 0.598 nan 8.310 nan 0.000 0.456 77 S N -0.017 115.541 115.700 -0.238 0.000 2.672 77 S HA 0.593 5.063 4.470 -0.000 0.000 0.291 77 S C -1.357 173.121 174.600 -0.204 0.000 1.145 77 S CA -0.795 57.295 58.200 -0.183 0.000 1.013 77 S CB 1.161 64.283 63.200 -0.129 0.000 1.017 77 S HN 0.370 nan 8.310 nan 0.000 0.487 78 L N 5.499 126.636 121.223 -0.144 0.000 2.312 78 L HA 0.474 4.814 4.340 -0.000 0.000 0.287 78 L C 0.100 176.943 176.870 -0.045 0.000 1.091 78 L CA 0.225 54.999 54.840 -0.110 0.000 0.846 78 L CB 0.711 42.720 42.059 -0.083 0.000 1.219 78 L HN 0.636 nan 8.230 nan 0.000 0.439 79 Q N 5.837 125.623 119.800 -0.023 0.000 2.199 79 Q HA 0.420 4.760 4.340 -0.000 0.000 0.232 79 Q C -1.713 174.334 176.000 0.079 0.000 0.969 79 Q CA -1.926 53.894 55.803 0.029 0.000 0.925 79 Q CB 0.683 29.445 28.738 0.040 0.000 1.198 79 Q HN 0.322 nan 8.270 nan 0.000 0.494 80 P HA -0.004 nan 4.420 nan 0.000 0.251 80 P C 0.261 177.667 177.300 0.176 0.000 1.223 80 P CA 0.474 63.659 63.100 0.142 0.000 0.796 80 P CB 0.339 32.101 31.700 0.103 0.000 1.068 81 E N 0.077 120.365 120.200 0.147 0.000 2.526 81 E HA -0.147 4.203 4.350 -0.000 0.000 0.205 81 E C -0.001 176.750 176.600 0.252 0.000 1.104 81 E CA 0.731 57.231 56.400 0.167 0.000 0.899 81 E CB -0.631 29.152 29.700 0.139 0.000 0.838 81 E HN 0.263 nan 8.360 nan 0.000 0.564 82 D N -0.032 120.549 120.400 0.301 0.000 2.473 82 D HA 0.059 4.699 4.640 -0.000 0.000 0.230 82 D C -0.044 176.525 176.300 0.449 0.000 1.097 82 D CA -0.378 53.877 54.000 0.424 0.000 0.861 82 D CB -0.214 40.789 40.800 0.337 0.000 1.114 82 D HN 0.098 nan 8.370 nan 0.000 0.500 83 F N 2.014 122.084 119.950 0.200 0.000 2.306 83 F HA 0.098 4.625 4.527 -0.000 0.000 0.412 83 F C 0.448 176.346 175.800 0.165 0.000 0.951 83 F CA 0.346 58.444 58.000 0.163 0.000 1.022 83 F CB -0.084 38.975 39.000 0.099 0.000 0.852 83 F HN 0.014 nan 8.300 nan 0.000 0.511 84 A N 3.408 126.318 122.820 0.150 0.000 2.441 84 A HA 0.545 4.865 4.320 -0.000 0.000 0.295 84 A C -0.890 176.664 177.584 -0.049 0.000 0.992 84 A CA -0.769 51.292 52.037 0.040 0.000 0.603 84 A CB 0.598 19.530 19.000 -0.113 0.000 1.385 84 A HN 0.388 nan 8.150 nan 0.000 0.470 85 T N 0.960 115.384 114.554 -0.217 0.000 2.797 85 T HA 0.657 5.007 4.350 -0.000 0.000 0.279 85 T C -1.583 172.945 174.700 -0.287 0.000 0.991 85 T CA 0.188 62.211 62.100 -0.128 0.000 0.979 85 T CB 0.500 69.341 68.868 -0.046 0.000 0.943 85 T HN 0.392 nan 8.240 nan 0.000 0.444 86 Y N 1.846 122.158 120.300 0.020 0.000 2.331 86 Y HA 0.509 5.059 4.550 -0.000 0.000 0.334 86 Y C -0.641 175.364 175.900 0.174 0.000 0.960 86 Y CA -1.053 57.166 58.100 0.197 0.000 1.130 86 Y CB 1.074 39.671 38.460 0.229 0.000 1.164 86 Y HN 0.599 nan 8.280 nan 0.000 0.458 87 Y N 1.743 122.319 120.300 0.460 0.000 2.352 87 Y HA 0.438 4.988 4.550 -0.000 0.000 0.339 87 Y C -0.048 175.906 175.900 0.090 0.000 0.992 87 Y CA -1.335 56.965 58.100 0.333 0.000 1.100 87 Y CB 1.443 40.151 38.460 0.412 0.000 1.192 87 Y HN 0.722 nan 8.280 nan 0.000 0.458 88 c N 3.081 121.608 118.600 -0.123 0.000 2.146 88 c HA 0.467 5.037 4.570 -0.000 0.000 0.338 88 c C 0.091 173.932 174.090 -0.414 0.000 1.074 88 c CA -0.910 54.996 56.329 -0.705 0.000 1.527 88 c CB -1.044 40.740 42.510 -1.210 0.000 1.915 88 c HN 0.831 nan 8.230 nan 0.000 0.453 89 Q N 1.874 121.436 119.800 -0.396 0.000 2.414 89 Q HA 0.426 4.766 4.340 -0.000 0.000 0.206 89 Q C -0.116 175.632 176.000 -0.419 0.000 1.058 89 Q CA 0.092 55.539 55.803 -0.594 0.000 1.025 89 Q CB 1.080 29.450 28.738 -0.615 0.000 1.196 89 Q HN 0.960 nan 8.270 nan 0.000 0.586 90 Q N -1.258 118.336 119.800 -0.344 0.000 2.511 90 Q HA 0.431 4.771 4.340 -0.000 0.000 0.289 90 Q C -1.186 174.730 176.000 -0.139 0.000 1.021 90 Q CA -0.698 54.970 55.803 -0.225 0.000 0.785 90 Q CB 1.578 30.198 28.738 -0.198 0.000 1.472 90 Q HN 0.460 nan 8.270 nan 0.000 0.411 91 S N 0.307 115.965 115.700 -0.070 0.000 2.730 91 S HA 0.080 4.550 4.470 -0.000 0.000 0.244 91 S C 0.114 174.608 174.600 -0.177 0.000 1.022 91 S CA -0.397 57.740 58.200 -0.105 0.000 1.014 91 S CB -0.061 63.075 63.200 -0.106 0.000 0.963 91 S HN 0.623 nan 8.310 nan 0.000 0.540 92 Y N 2.159 122.339 120.300 -0.200 0.000 2.544 92 Y HA 0.371 4.921 4.550 -0.000 0.000 0.286 92 Y C 0.624 176.400 175.900 -0.207 0.000 1.141 92 Y CA 0.653 58.609 58.100 -0.241 0.000 1.299 92 Y CB 0.323 38.805 38.460 0.036 0.000 1.030 92 Y HN 0.304 nan 8.280 nan 0.000 0.543 93 S N -0.998 114.716 115.700 0.024 0.000 2.627 93 S HA 0.368 4.838 4.470 -0.000 0.000 0.268 93 S C -1.269 173.320 174.600 -0.019 0.000 1.130 93 S CA -0.401 57.803 58.200 0.006 0.000 0.819 93 S CB 0.692 63.977 63.200 0.142 0.000 1.100 93 S HN 0.185 nan 8.310 nan 0.000 0.465 94 T N 2.562 117.102 114.554 -0.024 0.000 2.797 94 T HA 0.726 5.076 4.350 -0.000 0.000 0.279 94 T C -2.787 171.909 174.700 -0.007 0.000 0.991 94 T CA -1.370 60.716 62.100 -0.023 0.000 0.979 94 T CB 0.919 69.766 68.868 -0.035 0.000 0.943 94 T HN 0.520 nan 8.240 nan 0.000 0.444 95 P HA 0.216 nan 4.420 nan 0.000 0.271 95 P C -0.483 176.808 177.300 -0.016 0.000 1.220 95 P CA -0.586 62.511 63.100 -0.005 0.000 0.768 95 P CB 0.475 32.181 31.700 0.009 0.000 0.848 96 N N 1.985 120.664 118.700 -0.036 0.000 2.356 96 N HA 0.109 4.849 4.740 -0.000 0.000 0.252 96 N C 0.609 176.083 175.510 -0.060 0.000 1.241 96 N CA 0.494 53.498 53.050 -0.077 0.000 0.861 96 N CB 0.080 38.506 38.487 -0.102 0.000 1.075 96 N HN 0.557 nan 8.380 nan 0.000 0.461 97 T N -1.996 112.488 114.554 -0.117 0.000 2.812 97 T HA 0.704 5.054 4.350 -0.000 0.000 0.294 97 T C -0.793 173.830 174.700 -0.128 0.000 1.159 97 T CA -0.776 61.327 62.100 0.004 0.000 1.008 97 T CB 0.795 69.677 68.868 0.023 0.000 1.289 97 T HN 0.170 nan 8.240 nan 0.000 0.514 98 F N 0.047 119.980 119.950 -0.028 0.000 2.538 98 F HA 0.721 5.248 4.527 -0.000 0.000 0.325 98 F C 1.176 177.003 175.800 0.044 0.000 1.066 98 F CA -0.553 57.455 58.000 0.013 0.000 0.946 98 F CB 1.669 40.685 39.000 0.028 0.000 1.199 98 F HN 1.032 nan 8.300 nan 0.000 0.473 99 G N 0.393 109.329 108.800 0.226 0.000 2.634 99 G HA2 0.241 4.201 3.960 -0.000 0.000 0.255 99 G HA3 0.241 4.201 3.960 -0.000 0.000 0.255 99 G C 0.228 175.278 174.900 0.250 0.000 1.205 99 G CA -0.560 44.637 45.100 0.163 0.000 0.884 99 G HN 0.673 nan 8.290 nan 0.000 0.549 100 Q N 0.346 120.227 119.800 0.135 0.000 2.431 100 Q HA 0.217 4.557 4.340 -0.000 0.000 0.210 100 Q C 1.035 177.015 176.000 -0.032 0.000 0.958 100 Q CA 0.504 56.370 55.803 0.106 0.000 0.957 100 Q CB -0.612 28.165 28.738 0.065 0.000 1.007 100 Q HN 1.361 nan 8.270 nan 0.000 0.511 101 G N 0.818 109.511 108.800 -0.178 0.000 2.796 101 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.226 101 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.226 101 G C -0.711 174.053 174.900 -0.226 0.000 1.381 101 G CA -0.133 44.597 45.100 -0.616 0.000 0.867 101 G HN 0.295 nan 8.290 nan 0.000 0.552 102 T N 0.981 115.433 114.554 -0.171 0.000 3.170 102 T HA 0.399 4.749 4.350 -0.000 0.000 0.315 102 T C -0.008 174.707 174.700 0.025 0.000 0.967 102 T CA -0.733 61.360 62.100 -0.012 0.000 1.024 102 T CB 1.151 70.065 68.868 0.076 0.000 1.018 102 T HN 0.697 nan 8.240 nan 0.000 0.449 103 K N 2.380 122.762 120.400 -0.029 0.000 1.981 103 K HA 0.182 4.502 4.320 -0.000 0.000 0.220 103 K C 0.163 176.714 176.600 -0.082 0.000 1.176 103 K CA -0.291 55.960 56.287 -0.060 0.000 1.181 103 K CB -0.230 32.223 32.500 -0.077 0.000 1.218 103 K HN 0.314 nan 8.250 nan 0.000 0.260 104 V N 3.203 123.117 119.914 -0.000 0.000 2.458 104 V HA -0.064 4.056 4.120 -0.000 0.000 0.287 104 V C 0.880 176.827 176.094 -0.245 0.000 1.009 104 V CA 0.597 62.872 62.300 -0.042 0.000 1.091 104 V CB 0.086 31.959 31.823 0.084 0.000 0.960 104 V HN 0.616 nan 8.190 nan 0.000 0.476 105 E N 3.618 123.671 120.200 -0.245 0.000 2.504 105 E HA 0.735 5.085 4.350 -0.000 0.000 0.253 105 E C -0.782 175.779 176.600 -0.064 0.000 1.151 105 E CA -0.680 55.516 56.400 -0.340 0.000 0.972 105 E CB 2.122 31.706 29.700 -0.194 0.000 1.247 105 E HN 0.502 nan 8.360 nan 0.000 0.519 106 I N 0.000 120.657 120.570 0.145 0.000 2.984 106 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 106 I CA 0.000 61.448 61.300 0.247 0.000 1.566 106 I CB 0.000 38.224 38.000 0.373 0.000 1.214 106 I HN 0.000 nan 8.210 nan 0.000 0.494