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 3bb6_1_C DATA FIRST_RESID 2 DATA SEQUENCE LQIPQNYIHT RSTPFWNKQT APAGIFERHL DKGTRPGVYP RLSVXHGAVK DATA SEQUENCE YLGYADEHSA EPDQVILIEA GQFAVFPPEK WHNIEAXTDD TYFNIDFFVA DATA SEQUENCE PEVLXEGAQQ RK 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.869 176.870 -0.001 0.000 1.165 2 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 2 L CB 0.000 42.067 42.059 0.013 0.000 0.961 3 Q N 4.539 124.327 119.800 -0.021 0.000 2.345 3 Q HA 0.662 5.002 4.340 -0.000 0.000 0.268 3 Q C -0.960 174.907 176.000 -0.221 0.000 1.054 3 Q CA -0.904 54.849 55.803 -0.082 0.000 0.835 3 Q CB 2.921 31.604 28.738 -0.091 0.000 1.339 3 Q HN 0.589 nan 8.270 nan 0.000 0.447 4 I N 3.109 123.455 120.570 -0.372 0.000 2.325 4 I HA 0.221 4.391 4.170 -0.000 0.000 0.291 4 I C -2.041 173.689 176.117 -0.645 0.000 1.019 4 I CA -2.059 58.776 61.300 -0.775 0.000 1.302 4 I CB 0.891 38.424 38.000 -0.778 0.000 1.401 4 I HN 0.274 nan 8.210 nan 0.000 0.485 5 P HA -0.107 nan 4.420 nan 0.000 0.263 5 P C 0.390 177.572 177.300 -0.198 0.000 1.175 5 P CA 0.147 63.012 63.100 -0.392 0.000 0.761 5 P CB 0.459 31.960 31.700 -0.331 0.000 0.794 6 Q N 3.089 122.829 119.800 -0.101 0.000 2.368 6 Q HA -0.216 4.124 4.340 -0.000 0.000 0.210 6 Q C 1.239 177.256 176.000 0.029 0.000 0.982 6 Q CA 1.380 57.154 55.803 -0.049 0.000 0.884 6 Q CB -0.124 28.591 28.738 -0.039 0.000 0.933 6 Q HN 0.464 nan 8.270 nan 0.000 0.460 7 N N -1.177 117.580 118.700 0.095 0.000 2.353 7 N HA -0.086 4.654 4.740 -0.000 0.000 0.185 7 N C -0.487 175.122 175.510 0.165 0.000 1.098 7 N CA -0.023 53.094 53.050 0.112 0.000 0.872 7 N CB -0.105 38.433 38.487 0.085 0.000 0.970 7 N HN 0.068 nan 8.380 nan 0.000 0.467 8 Y N 1.343 121.627 120.300 -0.027 0.000 2.457 8 Y HA 0.263 4.813 4.550 -0.000 0.000 0.341 8 Y C 1.066 177.049 175.900 0.138 0.000 1.240 8 Y CA -0.350 57.769 58.100 0.031 0.000 1.437 8 Y CB 0.563 39.005 38.460 -0.032 0.000 1.328 8 Y HN -0.115 nan 8.280 nan 0.000 0.588 9 I N 2.347 123.055 120.570 0.231 0.000 2.562 9 I HA 0.182 4.352 4.170 -0.000 0.000 0.301 9 I C -0.166 176.059 176.117 0.179 0.000 1.003 9 I CA -0.999 60.419 61.300 0.197 0.000 1.127 9 I CB 1.388 39.420 38.000 0.053 0.000 1.304 9 I HN 0.502 nan 8.210 nan 0.000 0.446 10 H N 4.201 123.229 119.070 -0.070 0.000 2.742 10 H HA 0.156 4.712 4.556 -0.000 0.000 0.302 10 H C 0.236 175.390 175.328 -0.290 0.000 1.069 10 H CA 0.258 55.992 56.048 -0.522 0.000 1.446 10 H CB 1.490 30.927 29.762 -0.542 0.000 1.462 10 H HN 0.867 nan 8.280 nan 0.000 0.499 11 T N 2.436 116.610 114.554 -0.634 0.000 3.045 11 T HA 0.144 4.494 4.350 -0.000 0.000 0.239 11 T C 0.919 175.400 174.700 -0.365 0.000 1.008 11 T CA -0.156 61.741 62.100 -0.338 0.000 1.143 11 T CB 0.537 69.285 68.868 -0.199 0.000 0.894 11 T HN 0.714 nan 8.240 nan 0.000 0.451 12 R N -0.212 119.966 120.500 -0.537 0.000 2.795 12 R HA 0.798 5.138 4.340 -0.000 0.000 0.268 12 R C -1.771 174.413 176.300 -0.194 0.000 1.041 12 R CA -0.847 55.102 56.100 -0.251 0.000 0.927 12 R CB 1.430 31.655 30.300 -0.126 0.000 1.235 12 R HN 0.066 nan 8.270 nan 0.000 0.463 13 S N -0.169 115.522 115.700 -0.015 0.000 2.564 13 S HA 0.542 5.012 4.470 -0.000 0.000 0.274 13 S C -1.036 173.494 174.600 -0.116 0.000 1.124 13 S CA -0.652 57.533 58.200 -0.025 0.000 0.869 13 S CB 2.129 65.319 63.200 -0.017 0.000 1.105 13 S HN 0.758 nan 8.310 nan 0.000 0.472 14 T N -0.173 114.218 114.554 -0.273 0.000 2.952 14 T HA 0.768 5.118 4.350 -0.000 0.000 0.286 14 T C -2.950 171.305 174.700 -0.742 0.000 1.024 14 T CA -2.245 59.521 62.100 -0.556 0.000 1.029 14 T CB 0.902 69.164 68.868 -1.009 0.000 1.094 14 T HN 0.222 nan 8.240 nan 0.000 0.515 15 P HA 0.351 nan 4.420 nan 0.000 0.275 15 P C -0.687 176.074 177.300 -0.899 0.000 1.266 15 P CA -0.666 62.044 63.100 -0.651 0.000 0.793 15 P CB 0.173 31.681 31.700 -0.319 0.000 1.074 16 F N 0.170 119.905 119.950 -0.357 0.000 2.456 16 F HA 0.201 4.728 4.527 -0.000 0.000 0.358 16 F C 0.366 176.050 175.800 -0.194 0.000 1.095 16 F CA 0.756 58.610 58.000 -0.242 0.000 1.216 16 F CB 0.101 39.077 39.000 -0.040 0.000 1.125 16 F HN 0.144 nan 8.300 nan 0.000 0.549 17 W N 2.933 124.112 121.300 -0.201 0.000 2.781 17 W HA 0.358 5.018 4.660 -0.000 0.000 0.345 17 W C -0.549 175.820 176.519 -0.250 0.000 1.085 17 W CA -1.153 56.014 57.345 -0.297 0.000 1.198 17 W CB 1.697 30.904 29.460 -0.422 0.000 1.423 17 W HN 0.496 nan 8.180 nan 0.000 0.532 18 N N -0.546 118.325 118.700 0.284 0.000 3.038 18 N HA 0.358 5.098 4.740 -0.000 0.000 0.307 18 N C 0.514 176.282 175.510 0.430 0.000 1.441 18 N CA -0.734 52.547 53.050 0.386 0.000 0.772 18 N CB 1.200 39.856 38.487 0.282 0.000 1.651 18 N HN 0.182 nan 8.380 nan 0.000 0.593 19 K N -0.809 119.816 120.400 0.375 0.000 2.089 19 K HA -0.244 4.076 4.320 -0.000 0.000 0.210 19 K C 1.348 178.051 176.600 0.171 0.000 1.048 19 K CA 2.155 58.576 56.287 0.222 0.000 0.926 19 K CB -0.181 32.334 32.500 0.025 0.000 0.714 19 K HN 0.490 nan 8.250 nan 0.000 0.448 20 Q N -0.828 119.049 119.800 0.129 0.000 2.163 20 Q HA -0.064 4.276 4.340 -0.000 0.000 0.198 20 Q C 2.125 178.162 176.000 0.061 0.000 0.954 20 Q CA 1.816 57.666 55.803 0.078 0.000 0.851 20 Q CB -0.131 28.639 28.738 0.053 0.000 0.928 20 Q HN 0.493 nan 8.270 nan 0.000 0.459 21 T N -1.915 112.683 114.554 0.074 0.000 2.978 21 T HA 0.305 4.655 4.350 -0.000 0.000 0.262 21 T C 1.023 175.558 174.700 -0.275 0.000 1.063 21 T CA 0.230 62.335 62.100 0.008 0.000 1.140 21 T CB -0.256 68.698 68.868 0.144 0.000 0.886 21 T HN 0.210 nan 8.240 nan 0.000 0.470 22 A N 3.577 126.212 122.820 -0.308 0.000 2.406 22 A HA 0.491 4.811 4.320 -0.000 0.000 0.243 22 A C -2.031 175.185 177.584 -0.614 0.000 1.082 22 A CA -1.403 50.099 52.037 -0.891 0.000 0.786 22 A CB -0.322 18.498 19.000 -0.299 0.000 1.029 22 A HN 0.367 nan 8.150 nan 0.000 0.495 23 P HA 0.157 nan 4.420 nan 0.000 0.271 23 P C 0.725 177.884 177.300 -0.235 0.000 1.226 23 P CA 0.625 63.470 63.100 -0.426 0.000 0.765 23 P CB 1.024 32.468 31.700 -0.428 0.000 0.835 24 A N 4.850 127.636 122.820 -0.057 0.000 1.927 24 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 24 A C 2.343 179.974 177.584 0.077 0.000 1.185 24 A CA 2.295 54.399 52.037 0.112 0.000 0.639 24 A CB -1.846 17.200 19.000 0.077 0.000 0.820 24 A HN 0.626 nan 8.150 nan 0.000 0.451 25 G N -0.750 108.018 108.800 -0.055 0.000 2.501 25 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.220 25 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.220 25 G C 1.396 176.177 174.900 -0.200 0.000 1.114 25 G CA 0.870 45.918 45.100 -0.088 0.000 0.757 25 G HN 0.558 nan 8.290 nan 0.000 0.559 26 I N -0.581 119.785 120.570 -0.340 0.000 2.830 26 I HA 0.035 4.205 4.170 -0.000 0.000 0.263 26 I C 1.168 177.123 176.117 -0.270 0.000 1.230 26 I CA 0.489 61.538 61.300 -0.418 0.000 1.480 26 I CB 0.088 37.833 38.000 -0.425 0.000 1.095 26 I HN 0.146 nan 8.210 nan 0.000 0.455 27 F N 0.749 120.764 119.950 0.109 0.000 2.727 27 F HA 0.244 4.771 4.527 -0.000 0.000 0.302 27 F C 0.870 176.732 175.800 0.104 0.000 1.097 27 F CA -0.123 57.947 58.000 0.116 0.000 1.330 27 F CB -0.088 38.962 39.000 0.084 0.000 1.084 27 F HN -0.005 nan 8.300 nan 0.000 0.578 28 E N -0.023 120.315 120.200 0.229 0.000 2.263 28 E HA 0.367 4.717 4.350 -0.000 0.000 0.264 28 E C -0.258 176.458 176.600 0.194 0.000 0.923 28 E CA -1.241 55.259 56.400 0.167 0.000 0.802 28 E CB 1.628 31.399 29.700 0.120 0.000 1.228 28 E HN -0.050 nan 8.360 nan 0.000 0.417 29 R N 2.325 122.867 120.500 0.070 0.000 2.585 29 R HA 0.005 4.345 4.340 -0.000 0.000 0.275 29 R C -0.333 176.102 176.300 0.225 0.000 1.018 29 R CA 0.649 56.762 56.100 0.021 0.000 1.072 29 R CB 0.105 30.290 30.300 -0.192 0.000 0.953 29 R HN 0.678 nan 8.270 nan 0.000 0.419 30 H N 1.935 121.071 119.070 0.110 0.000 2.887 30 H HA 0.296 4.852 4.556 -0.000 0.000 0.290 30 H C -1.675 173.466 175.328 -0.312 0.000 1.429 30 H CA -0.940 55.135 56.048 0.045 0.000 1.137 30 H CB 0.931 30.655 29.762 -0.064 0.000 1.824 30 H HN 0.398 nan 8.280 nan 0.000 0.520 31 L N 1.300 122.316 121.223 -0.345 0.000 2.365 31 L HA 0.318 4.657 4.340 -0.000 0.000 0.273 31 L C -0.681 176.203 176.870 0.024 0.000 1.000 31 L CA -0.873 53.730 54.840 -0.395 0.000 0.819 31 L CB 1.979 43.572 42.059 -0.777 0.000 1.284 31 L HN 0.499 nan 8.230 nan 0.000 0.418 32 D N 3.891 124.404 120.400 0.188 0.000 2.313 32 D HA 0.315 4.955 4.640 -0.000 0.000 0.239 32 D C -0.290 176.058 176.300 0.079 0.000 1.142 32 D CA -0.229 53.912 54.000 0.236 0.000 0.847 32 D CB 1.769 42.860 40.800 0.486 0.000 1.082 32 D HN 0.203 nan 8.370 nan 0.000 0.480 33 K N 0.755 121.150 120.400 -0.009 0.000 2.352 33 K HA 0.746 5.066 4.320 -0.000 0.000 0.240 33 K C 0.378 176.927 176.600 -0.085 0.000 1.017 33 K CA -0.904 55.360 56.287 -0.039 0.000 0.851 33 K CB 2.260 34.728 32.500 -0.053 0.000 1.261 33 K HN 0.478 nan 8.250 nan 0.000 0.451 34 G N -0.860 107.902 108.800 -0.064 0.000 3.259 34 G HA2 0.209 4.169 3.960 -0.000 0.000 0.178 34 G HA3 0.209 4.169 3.960 -0.000 0.000 0.178 34 G C 0.543 175.407 174.900 -0.061 0.000 1.129 34 G CA 0.116 45.163 45.100 -0.088 0.000 0.816 34 G HN 0.464 nan 8.290 nan 0.000 0.634 35 T N -1.896 112.628 114.554 -0.051 0.000 3.031 35 T HA 0.303 4.653 4.350 -0.000 0.000 0.254 35 T C 1.166 175.852 174.700 -0.023 0.000 1.060 35 T CA 0.376 62.454 62.100 -0.038 0.000 1.135 35 T CB 0.111 68.956 68.868 -0.038 0.000 0.896 35 T HN 0.297 nan 8.240 nan 0.000 0.472 36 R N 1.280 121.770 120.500 -0.016 0.000 2.875 36 R HA 0.652 4.992 4.340 -0.000 0.000 0.251 36 R C -2.754 173.553 176.300 0.013 0.000 1.123 36 R CA -2.220 53.878 56.100 -0.003 0.000 1.064 36 R CB 0.787 31.085 30.300 -0.004 0.000 1.205 36 R HN 0.164 nan 8.270 nan 0.000 0.503 37 P HA 0.232 nan 4.420 nan 0.000 0.287 37 P C -0.446 176.902 177.300 0.081 0.000 1.296 37 P CA -0.349 62.775 63.100 0.039 0.000 0.811 37 P CB 0.722 32.441 31.700 0.032 0.000 1.211 38 G N -1.186 107.668 108.800 0.090 0.000 2.249 38 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.273 38 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.273 38 G C -0.084 174.991 174.900 0.291 0.000 1.036 38 G CA -0.123 45.075 45.100 0.162 0.000 0.824 38 G HN 0.423 nan 8.290 nan 0.000 0.504 39 V N 0.186 120.229 119.914 0.217 0.000 2.530 39 V HA 0.419 4.539 4.120 -0.000 0.000 0.282 39 V C 0.285 176.586 176.094 0.345 0.000 1.048 39 V CA -0.488 62.004 62.300 0.321 0.000 0.997 39 V CB 0.791 32.751 31.823 0.228 0.000 0.987 39 V HN 0.237 nan 8.190 nan 0.000 0.477 40 Y N 5.904 126.370 120.300 0.277 0.000 2.353 40 Y HA 0.458 5.008 4.550 -0.000 0.000 0.340 40 Y C -2.251 173.746 175.900 0.162 0.000 0.972 40 Y CA -2.597 55.606 58.100 0.172 0.000 1.157 40 Y CB 1.601 40.096 38.460 0.058 0.000 1.157 40 Y HN 0.489 nan 8.280 nan 0.000 0.495 41 P HA 0.399 nan 4.420 nan 0.000 0.292 41 P C -0.931 176.140 177.300 -0.381 0.000 1.283 41 P CA -0.889 62.077 63.100 -0.223 0.000 0.835 41 P CB 1.154 32.796 31.700 -0.097 0.000 1.017 42 R N 3.136 123.370 120.500 -0.442 0.000 2.422 42 R HA 0.476 4.816 4.340 -0.000 0.000 0.307 42 R C -1.353 174.719 176.300 -0.380 0.000 1.004 42 R CA -0.780 55.105 56.100 -0.359 0.000 0.882 42 R CB 0.447 30.629 30.300 -0.197 0.000 1.164 42 R HN 0.483 nan 8.270 nan 0.000 0.489 43 L N 3.397 124.348 121.223 -0.454 0.000 2.264 43 L HA 0.411 4.751 4.340 -0.000 0.000 0.289 43 L C -0.929 175.962 176.870 0.036 0.000 1.044 43 L CA -0.036 54.690 54.840 -0.191 0.000 0.807 43 L CB 1.609 43.545 42.059 -0.205 0.000 1.192 43 L HN 0.591 nan 8.230 nan 0.000 0.425 44 S N 4.117 119.893 115.700 0.126 0.000 2.449 44 S HA 0.446 4.916 4.470 -0.000 0.000 0.310 44 S C -0.355 174.403 174.600 0.264 0.000 1.096 44 S CA -0.508 57.808 58.200 0.195 0.000 1.095 44 S CB 1.845 65.133 63.200 0.146 0.000 1.007 44 S HN 0.535 nan 8.310 nan 0.000 0.474 48 G N 1.645 110.306 108.800 -0.231 0.000 2.498 48 G HA2 0.305 4.265 3.960 -0.000 0.000 0.245 48 G HA3 0.305 4.265 3.960 -0.000 0.000 0.245 48 G C -0.808 174.096 174.900 0.007 0.000 1.204 48 G CA 0.218 45.317 45.100 -0.002 0.000 0.933 48 G HN 1.467 nan 8.290 nan 0.000 0.574 49 A N -2.070 120.794 122.820 0.073 0.000 2.572 49 A HA 0.859 5.179 4.320 -0.000 0.000 0.295 49 A C -0.887 176.750 177.584 0.089 0.000 1.072 49 A CA 0.313 52.387 52.037 0.061 0.000 0.691 49 A CB 2.114 21.137 19.000 0.037 0.000 1.291 49 A HN 1.989 nan 8.150 nan 0.000 0.404 50 V N 1.368 121.324 119.914 0.070 0.000 2.709 50 V HA 0.499 4.619 4.120 -0.000 0.000 0.308 50 V C -0.263 175.876 176.094 0.075 0.000 1.062 50 V CA -0.671 61.661 62.300 0.054 0.000 0.901 50 V CB 2.057 33.855 31.823 -0.042 0.000 1.003 50 V HN 0.874 nan 8.190 nan 0.000 0.425 51 K N 2.732 123.181 120.400 0.082 0.000 2.206 51 K HA 0.511 4.831 4.320 -0.000 0.000 0.264 51 K C -1.623 175.032 176.600 0.092 0.000 0.967 51 K CA -0.663 55.672 56.287 0.081 0.000 0.844 51 K CB 1.661 34.193 32.500 0.054 0.000 1.099 51 K HN 0.696 nan 8.250 nan 0.000 0.441 52 Y N 4.574 124.831 120.300 -0.072 0.000 2.342 52 Y HA 0.438 4.988 4.550 -0.000 0.000 0.334 52 Y C -1.392 174.390 175.900 -0.197 0.000 1.067 52 Y CA -0.756 57.214 58.100 -0.216 0.000 1.128 52 Y CB 0.795 38.989 38.460 -0.443 0.000 1.200 52 Y HN 0.394 nan 8.280 nan 0.000 0.464 53 L N 7.002 127.702 121.223 -0.870 0.000 2.372 53 L HA 0.578 4.918 4.340 -0.000 0.000 0.273 53 L C 0.127 176.346 176.870 -1.085 0.000 0.989 53 L CA -0.817 53.572 54.840 -0.751 0.000 0.841 53 L CB 1.583 43.410 42.059 -0.387 0.000 1.225 53 L HN 0.921 nan 8.230 nan 0.000 0.414 54 G N 1.686 109.918 108.800 -0.947 0.000 2.410 54 G HA2 0.648 4.608 3.960 -0.000 0.000 0.330 54 G HA3 0.648 4.608 3.960 -0.000 0.000 0.330 54 G C -1.510 173.076 174.900 -0.523 0.000 1.142 54 G CA -0.191 44.599 45.100 -0.517 0.000 0.902 54 G HN 0.307 nan 8.290 nan 0.000 0.491 55 Y N -0.299 120.004 120.300 0.006 0.000 2.598 55 Y HA 0.542 5.092 4.550 0.000 0.000 0.340 55 Y C 1.310 177.248 175.900 0.065 0.000 1.038 55 Y CA -0.296 57.817 58.100 0.022 0.000 1.100 55 Y CB 2.066 40.525 38.460 -0.001 0.000 1.281 55 Y HN 0.590 nan 8.280 nan 0.000 0.488 56 A N 0.203 123.141 122.820 0.196 0.000 1.898 56 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 56 A C 0.088 177.762 177.584 0.151 0.000 1.181 56 A CA 2.271 54.388 52.037 0.133 0.000 0.620 56 A CB -0.733 18.319 19.000 0.087 0.000 0.819 56 A HN 0.869 nan 8.150 nan 0.000 0.442 57 D N -4.225 116.241 120.400 0.110 0.000 2.825 57 D HA 0.203 4.843 4.640 -0.000 0.000 0.327 57 D C 0.358 176.420 176.300 -0.396 0.000 1.277 57 D CA -0.111 53.895 54.000 0.011 0.000 0.950 57 D CB -0.068 40.714 40.800 -0.030 0.000 1.438 57 D HN -0.037 nan 8.370 nan 0.000 0.526 58 E N -1.586 118.025 120.200 -0.981 0.000 2.265 58 E HA -0.191 4.158 4.350 -0.000 0.000 0.196 58 E C 0.396 176.220 176.600 -1.292 0.000 0.996 58 E CA 1.018 56.315 56.400 -1.839 0.000 0.832 58 E CB 0.059 28.536 29.700 -2.039 0.000 0.756 58 E HN 0.411 nan 8.360 nan 0.000 0.491 59 H N -0.938 117.876 119.070 -0.427 0.000 3.170 59 H HA 0.131 4.687 4.556 -0.000 0.000 0.264 59 H C 0.427 175.641 175.328 -0.191 0.000 1.113 59 H CA 0.482 56.352 56.048 -0.297 0.000 1.194 59 H CB 0.417 30.049 29.762 -0.218 0.000 1.553 59 H HN 0.019 nan 8.280 nan 0.000 0.538 60 S N 0.978 116.645 115.700 -0.054 0.000 2.558 60 S HA 0.154 4.623 4.470 -0.000 0.000 0.291 60 S C 1.575 176.193 174.600 0.029 0.000 1.306 60 S CA 0.152 58.366 58.200 0.023 0.000 1.056 60 S CB 1.528 64.776 63.200 0.081 0.000 0.836 60 S HN 0.374 nan 8.310 nan 0.000 0.504 61 A N 2.113 124.960 122.820 0.046 0.000 1.929 61 A HA 0.084 4.404 4.320 -0.000 0.000 0.216 61 A C 0.982 178.643 177.584 0.129 0.000 1.176 61 A CA 0.756 52.822 52.037 0.048 0.000 0.628 61 A CB -0.256 18.760 19.000 0.027 0.000 0.816 61 A HN 0.808 nan 8.150 nan 0.000 0.444 62 E N -0.402 119.892 120.200 0.157 0.000 2.277 62 E HA 0.415 4.765 4.350 -0.000 0.000 0.266 62 E C -2.811 173.859 176.600 0.116 0.000 0.901 62 E CA -2.465 54.024 56.400 0.150 0.000 0.782 62 E CB 1.264 30.998 29.700 0.056 0.000 1.228 62 E HN 0.143 nan 8.360 nan 0.000 0.424 63 P HA 0.074 nan 4.420 nan 0.000 0.272 63 P C -0.041 177.122 177.300 -0.227 0.000 1.223 63 P CA -0.004 62.779 63.100 -0.529 0.000 0.784 63 P CB 0.807 32.116 31.700 -0.652 0.000 0.923 64 D N 0.242 120.520 120.400 -0.203 0.000 2.440 64 D HA 0.080 4.720 4.640 -0.000 0.000 0.216 64 D C 0.116 176.373 176.300 -0.072 0.000 1.150 64 D CA 0.037 53.988 54.000 -0.083 0.000 0.832 64 D CB 0.418 41.204 40.800 -0.023 0.000 0.992 64 D HN 0.507 nan 8.370 nan 0.000 0.502 65 Q N 0.189 119.921 119.800 -0.113 0.000 2.430 65 Q HA 0.402 4.742 4.340 -0.000 0.000 0.253 65 Q C -2.425 173.550 176.000 -0.041 0.000 0.945 65 Q CA -0.607 55.173 55.803 -0.037 0.000 0.964 65 Q CB 2.051 30.814 28.738 0.042 0.000 1.460 65 Q HN -0.060 nan 8.270 nan 0.000 0.428 66 V N 5.188 125.098 119.914 -0.005 0.000 2.577 66 V HA 0.611 4.731 4.120 -0.000 0.000 0.303 66 V C -0.577 175.547 176.094 0.051 0.000 1.042 66 V CA -0.503 61.804 62.300 0.011 0.000 0.872 66 V CB 1.820 33.622 31.823 -0.035 0.000 0.998 66 V HN 0.716 nan 8.190 nan 0.000 0.423 67 I N 5.377 126.012 120.570 0.108 0.000 2.447 67 I HA 0.428 4.598 4.170 -0.000 0.000 0.287 67 I C -0.952 175.207 176.117 0.070 0.000 1.023 67 I CA -0.720 60.617 61.300 0.061 0.000 1.083 67 I CB 2.009 40.021 38.000 0.020 0.000 1.245 67 I HN 0.419 nan 8.210 nan 0.000 0.434 68 L N 8.411 129.654 121.223 0.034 0.000 2.275 68 L HA 0.583 4.923 4.340 -0.000 0.000 0.288 68 L C -0.721 176.165 176.870 0.027 0.000 1.046 68 L CA 0.086 54.947 54.840 0.034 0.000 0.805 68 L CB 0.811 42.880 42.059 0.016 0.000 1.193 68 L HN 0.396 nan 8.230 nan 0.000 0.426 69 I N 5.191 125.788 120.570 0.045 0.000 2.382 69 I HA 0.395 4.565 4.170 -0.000 0.000 0.286 69 I C -0.199 175.936 176.117 0.029 0.000 1.002 69 I CA -0.589 60.733 61.300 0.037 0.000 1.135 69 I CB 1.228 39.276 38.000 0.079 0.000 1.288 69 I HN 0.546 nan 8.210 nan 0.000 0.448 70 E N 4.237 124.440 120.200 0.005 0.000 2.250 70 E HA 0.549 4.899 4.350 -0.000 0.000 0.265 70 E C -0.176 176.419 176.600 -0.009 0.000 1.033 70 E CA -0.931 55.465 56.400 -0.008 0.000 0.888 70 E CB 1.609 31.294 29.700 -0.025 0.000 1.151 70 E HN 0.631 nan 8.360 nan 0.000 0.412 71 A N 0.262 123.059 122.820 -0.039 0.000 2.548 71 A HA 0.368 4.688 4.320 -0.000 0.000 0.247 71 A C 1.145 178.715 177.584 -0.024 0.000 1.067 71 A CA 0.985 52.994 52.037 -0.048 0.000 0.757 71 A CB -0.694 18.225 19.000 -0.135 0.000 0.996 71 A HN 0.826 nan 8.150 nan 0.000 0.504 72 G N 1.494 110.301 108.800 0.012 0.000 2.176 72 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.232 72 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.232 72 G C -0.001 174.926 174.900 0.046 0.000 0.986 72 G CA 0.450 45.567 45.100 0.028 0.000 0.643 72 G HN 0.983 nan 8.290 nan 0.000 0.522 73 Q N -0.991 118.838 119.800 0.048 0.000 2.458 73 Q HA 0.806 5.146 4.340 -0.000 0.000 0.282 73 Q C -0.502 175.567 176.000 0.115 0.000 1.106 73 Q CA -1.010 54.802 55.803 0.015 0.000 0.814 73 Q CB 2.175 30.875 28.738 -0.062 0.000 1.425 73 Q HN 0.722 nan 8.270 nan 0.000 0.437 74 F N -1.479 118.459 119.950 -0.019 0.000 2.643 74 F HA 0.944 5.471 4.527 -0.000 0.000 0.314 74 F C -1.752 174.014 175.800 -0.056 0.000 1.096 74 F CA -1.222 56.756 58.000 -0.037 0.000 0.953 74 F CB 1.368 40.334 39.000 -0.055 0.000 1.345 74 F HN 0.558 nan 8.300 nan 0.000 0.468 75 A N 1.591 124.516 122.820 0.175 0.000 2.455 75 A HA 0.701 5.021 4.320 -0.000 0.000 0.300 75 A C -1.240 176.343 177.584 -0.002 0.000 1.040 75 A CA -0.392 51.672 52.037 0.046 0.000 0.697 75 A CB 1.270 20.319 19.000 0.082 0.000 1.265 75 A HN 1.929 nan 8.150 nan 0.000 0.407 76 V N 0.069 120.002 119.914 0.031 0.000 2.481 76 V HA 0.854 4.974 4.120 -0.000 0.000 0.286 76 V C -0.838 175.259 176.094 0.005 0.000 1.042 76 V CA -0.685 61.576 62.300 -0.065 0.000 0.928 76 V CB 0.565 32.423 31.823 0.059 0.000 0.986 76 V HN 0.545 nan 8.190 nan 0.000 0.462 77 F N 3.710 123.541 119.950 -0.198 0.000 2.399 77 F HA 0.636 5.163 4.527 -0.000 0.000 0.334 77 F C -2.065 173.549 175.800 -0.310 0.000 1.097 77 F CA -3.202 54.565 58.000 -0.388 0.000 1.076 77 F CB 0.516 39.271 39.000 -0.408 0.000 1.162 77 F HN 0.353 nan 8.300 nan 0.000 0.495 78 P HA 0.095 nan 4.420 nan 0.000 0.263 78 P C -2.476 174.721 177.300 -0.173 0.000 1.195 78 P CA -0.566 62.436 63.100 -0.163 0.000 0.762 78 P CB 0.038 31.689 31.700 -0.082 0.000 0.799 79 P HA 0.002 nan 4.420 nan 0.000 0.269 79 P C -0.007 177.230 177.300 -0.106 0.000 1.215 79 P CA 0.400 63.363 63.100 -0.229 0.000 0.780 79 P CB 0.179 31.657 31.700 -0.370 0.000 0.898 80 E N -1.472 118.687 120.200 -0.067 0.000 2.539 80 E HA -0.263 4.087 4.350 -0.000 0.000 0.253 80 E C -0.083 176.463 176.600 -0.090 0.000 1.145 80 E CA 1.119 57.465 56.400 -0.089 0.000 0.738 80 E CB -1.743 27.925 29.700 -0.054 0.000 1.308 80 E HN 0.536 nan 8.360 nan 0.000 0.409 81 K N 0.268 120.643 120.400 -0.042 0.000 2.323 81 K HA 0.326 4.646 4.320 -0.000 0.000 0.259 81 K C -0.540 176.135 176.600 0.126 0.000 0.947 81 K CA -0.705 55.614 56.287 0.053 0.000 0.819 81 K CB 0.804 33.358 32.500 0.089 0.000 1.109 81 K HN -0.069 nan 8.250 nan 0.000 0.429 82 W N 5.271 126.649 121.300 0.130 0.000 2.223 82 W HA 0.053 4.713 4.660 -0.000 0.000 0.334 82 W C 0.840 177.458 176.519 0.164 0.000 1.334 82 W CA 0.812 58.200 57.345 0.071 0.000 1.246 82 W CB 0.353 29.802 29.460 -0.019 0.000 1.184 82 W HN 0.612 nan 8.180 nan 0.000 0.563 83 H N 0.111 119.205 119.070 0.041 0.000 2.887 83 H HA 0.410 4.966 4.556 -0.000 0.000 0.290 83 H C -1.288 173.884 175.328 -0.260 0.000 1.429 83 H CA -1.092 54.878 56.048 -0.131 0.000 1.137 83 H CB 0.787 30.237 29.762 -0.521 0.000 1.824 83 H HN 0.482 nan 8.280 nan 0.000 0.520 84 N N 0.332 118.911 118.700 -0.202 0.000 2.710 84 N HA 0.379 5.119 4.740 -0.000 0.000 0.257 84 N C -0.863 174.658 175.510 0.018 0.000 1.327 84 N CA -0.425 52.598 53.050 -0.046 0.000 0.861 84 N CB 2.744 41.294 38.487 0.106 0.000 1.532 84 N HN 0.771 nan 8.380 nan 0.000 0.499 85 I N -3.181 117.472 120.570 0.139 0.000 3.100 85 I HA 0.727 4.897 4.170 -0.000 0.000 0.312 85 I C -0.530 175.754 176.117 0.279 0.000 1.063 85 I CA -0.740 60.645 61.300 0.142 0.000 1.031 85 I CB 2.229 40.306 38.000 0.128 0.000 1.243 85 I HN 0.667 nan 8.210 nan 0.000 0.483 86 E N 1.975 122.322 120.200 0.246 0.000 2.291 86 E HA 0.630 4.980 4.350 -0.000 0.000 0.276 86 E C -1.379 175.351 176.600 0.217 0.000 0.896 86 E CA -0.780 55.786 56.400 0.277 0.000 0.774 86 E CB 2.126 31.916 29.700 0.149 0.000 1.227 86 E HN 0.950 nan 8.360 nan 0.000 0.413 90 D N 0.303 120.770 120.400 0.111 0.000 2.269 90 D HA -0.018 4.622 4.640 -0.000 0.000 0.208 90 D C 0.679 177.065 176.300 0.143 0.000 0.963 90 D CA 1.164 55.228 54.000 0.107 0.000 0.864 90 D CB 0.049 40.892 40.800 0.071 0.000 0.936 90 D HN 0.631 nan 8.370 nan 0.000 0.505 91 D N 0.066 120.565 120.400 0.165 0.000 2.348 91 D HA -0.009 4.631 4.640 -0.000 0.000 0.211 91 D C 0.188 176.670 176.300 0.303 0.000 0.998 91 D CA 0.381 54.485 54.000 0.174 0.000 0.873 91 D CB 0.216 41.090 40.800 0.123 0.000 0.925 91 D HN -0.081 nan 8.370 nan 0.000 0.524 92 T N 0.818 115.576 114.554 0.340 0.000 2.902 92 T HA 0.176 4.526 4.350 -0.000 0.000 0.301 92 T C -0.359 174.650 174.700 0.515 0.000 1.012 92 T CA 0.258 62.594 62.100 0.394 0.000 1.151 92 T CB -0.019 69.052 68.868 0.338 0.000 0.946 92 T HN 0.142 nan 8.240 nan 0.000 0.542 93 Y N 1.954 122.490 120.300 0.393 0.000 2.562 93 Y HA 0.756 5.306 4.550 -0.000 0.000 0.345 93 Y C -1.153 175.029 175.900 0.471 0.000 1.045 93 Y CA -2.280 56.032 58.100 0.355 0.000 1.028 93 Y CB 1.156 39.711 38.460 0.159 0.000 1.297 93 Y HN 0.603 nan 8.280 nan 0.000 0.463 94 F N -0.037 120.220 119.950 0.512 0.000 2.831 94 F HA 0.705 5.232 4.527 -0.000 0.000 0.318 94 F C -1.778 174.240 175.800 0.364 0.000 1.174 94 F CA -1.199 57.034 58.000 0.388 0.000 0.918 94 F CB 1.529 40.697 39.000 0.281 0.000 1.364 94 F HN 0.798 nan 8.300 nan 0.000 0.475 95 N N 0.253 119.100 118.700 0.244 0.000 2.525 95 N HA 0.628 5.368 4.740 -0.000 0.000 0.270 95 N C -2.036 173.469 175.510 -0.007 0.000 1.321 95 N CA -0.595 52.357 53.050 -0.162 0.000 0.797 95 N CB 2.660 40.806 38.487 -0.568 0.000 1.529 95 N HN 0.810 nan 8.380 nan 0.000 0.491 96 I N 0.396 120.863 120.570 -0.171 0.000 2.498 96 I HA 0.319 4.489 4.170 -0.000 0.000 0.290 96 I C -1.031 174.876 176.117 -0.351 0.000 1.032 96 I CA -0.789 60.378 61.300 -0.222 0.000 1.073 96 I CB 2.057 39.955 38.000 -0.170 0.000 1.251 96 I HN 0.326 nan 8.210 nan 0.000 0.426 97 D N 5.626 125.790 120.400 -0.393 0.000 2.248 97 D HA 0.503 5.143 4.640 -0.000 0.000 0.246 97 D C -1.067 174.908 176.300 -0.541 0.000 1.027 97 D CA -0.127 53.695 54.000 -0.296 0.000 0.853 97 D CB 2.433 43.252 40.800 0.032 0.000 1.243 97 D HN 0.110 nan 8.370 nan 0.000 0.462 98 F N 1.110 120.852 119.950 -0.346 0.000 2.495 98 F HA 0.486 5.013 4.527 0.000 0.000 0.327 98 F C -0.191 175.351 175.800 -0.429 0.000 1.103 98 F CA -0.844 57.048 58.000 -0.181 0.000 0.949 98 F CB 1.220 40.138 39.000 -0.138 0.000 1.142 98 F HN 0.118 nan 8.300 nan 0.000 0.457 99 F N 1.658 121.701 119.950 0.154 0.000 2.551 99 F HA 0.767 5.294 4.527 -0.000 0.000 0.316 99 F C -0.481 175.493 175.800 0.290 0.000 1.089 99 F CA -1.200 56.899 58.000 0.164 0.000 0.915 99 F CB 1.857 40.945 39.000 0.146 0.000 1.186 99 F HN 0.071 nan 8.300 nan 0.000 0.456 100 V N 1.423 121.523 119.914 0.311 0.000 3.001 100 V HA 0.803 4.923 4.120 -0.000 0.000 0.314 100 V C -0.037 175.847 176.094 -0.350 0.000 1.099 100 V CA -1.437 60.934 62.300 0.118 0.000 0.989 100 V CB 1.762 33.600 31.823 0.025 0.000 1.040 100 V HN 0.954 nan 8.190 nan 0.000 0.434 101 A N 4.092 126.458 122.820 -0.756 0.000 2.466 101 A HA 0.576 4.896 4.320 -0.000 0.000 0.238 101 A C -1.981 175.336 177.584 -0.446 0.000 1.074 101 A CA -0.587 50.799 52.037 -1.086 0.000 0.774 101 A CB -0.333 18.266 19.000 -0.668 0.000 1.015 101 A HN 0.688 nan 8.150 nan 0.000 0.498 102 P HA 0.348 nan 4.420 nan 0.000 0.282 102 P C -0.911 176.325 177.300 -0.106 0.000 1.259 102 P CA -0.435 62.574 63.100 -0.153 0.000 0.826 102 P CB 1.155 32.796 31.700 -0.098 0.000 1.064 103 E N 0.698 120.857 120.200 -0.068 0.000 2.151 103 E HA 0.340 4.690 4.350 -0.000 0.000 0.275 103 E C -0.917 175.664 176.600 -0.031 0.000 0.936 103 E CA -0.791 55.581 56.400 -0.046 0.000 0.777 103 E CB 1.920 31.597 29.700 -0.038 0.000 1.108 103 E HN 0.150 nan 8.360 nan 0.000 0.401 104 V N 5.993 125.892 119.914 -0.024 0.000 2.304 104 V HA 0.318 4.438 4.120 -0.000 0.000 0.278 104 V C 0.348 176.435 176.094 -0.011 0.000 1.018 104 V CA -0.427 61.864 62.300 -0.015 0.000 0.814 104 V CB 0.635 32.451 31.823 -0.011 0.000 1.021 104 V HN 0.489 nan 8.190 nan 0.000 0.440 108 G N -0.733 108.066 108.800 -0.002 0.000 2.820 108 G HA2 0.580 4.540 3.960 -0.000 0.000 0.291 108 G HA3 0.580 4.540 3.960 -0.000 0.000 0.291 108 G C 0.356 175.255 174.900 -0.001 0.000 1.323 108 G CA -0.308 44.791 45.100 -0.001 0.000 1.055 108 G HN 0.571 nan 8.290 nan 0.000 0.520 109 A N -1.182 121.637 122.820 -0.001 0.000 2.021 109 A HA 0.243 4.563 4.320 -0.000 0.000 0.216 109 A C 1.304 178.887 177.584 -0.001 0.000 1.163 109 A CA 0.852 52.888 52.037 -0.001 0.000 0.676 109 A CB -0.194 18.806 19.000 -0.001 0.000 0.818 109 A HN 0.596 nan 8.150 nan 0.000 0.453 110 Q N -0.435 119.365 119.800 -0.001 0.000 2.195 110 Q HA 0.445 4.785 4.340 -0.000 0.000 0.250 110 Q C -0.610 175.389 176.000 -0.002 0.000 0.988 110 Q CA -0.617 55.185 55.803 -0.001 0.000 0.911 110 Q CB 0.830 29.568 28.738 -0.001 0.000 1.258 110 Q HN 0.499 nan 8.270 nan 0.000 0.475 111 Q N 0.489 120.288 119.800 -0.002 0.000 2.212 111 Q HA 0.341 4.681 4.340 -0.000 0.000 0.238 111 Q C -0.814 175.185 176.000 -0.002 0.000 0.955 111 Q CA -0.505 55.297 55.803 -0.002 0.000 0.906 111 Q CB 0.941 29.678 28.738 -0.002 0.000 1.215 111 Q HN 0.268 nan 8.270 nan 0.000 0.478 112 R N 1.391 121.889 120.500 -0.002 0.000 2.242 112 R HA 0.145 4.485 4.340 -0.000 0.000 0.334 112 R C 0.007 176.306 176.300 -0.002 0.000 1.071 112 R CA -0.263 55.836 56.100 -0.002 0.000 0.922 112 R CB 0.447 30.746 30.300 -0.003 0.000 1.023 112 R HN 0.368 nan 8.270 nan 0.000 0.458 113 K N 0.000 120.399 120.400 -0.002 0.000 2.780 113 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 113 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 113 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543