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 1bwu_1_A DATA FIRST_RESID 1 DATA SEQUENCE RNILRNDEGL YGGQSLDVNP YHFIMQEDcN LVLYDHSTSV WASNTGILGK DATA SEQUENCE KGcRAVLQSD GNFVVYDAEG RSLWASHSVR GNGNYVLVLQ EDGNVVIYRS DATA SEQUENCE DIWSTN 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.350 176.300 0.083 0.000 0.893 1 R CA 0.000 56.144 56.100 0.073 0.000 0.921 1 R CB 0.000 30.351 30.300 0.084 0.000 0.687 2 N N 0.645 119.389 118.700 0.072 0.000 1.844 2 N HA 0.020 4.760 4.740 -0.000 0.000 0.232 2 N C -0.966 174.566 175.510 0.036 0.000 1.452 2 N CA -0.073 53.014 53.050 0.061 0.000 0.701 2 N CB 0.577 39.093 38.487 0.048 0.000 1.038 2 N HN 0.276 nan 8.380 nan 0.000 0.573 3 I N 1.327 121.923 120.570 0.043 0.000 2.730 3 I HA 0.581 4.751 4.170 -0.000 0.000 0.298 3 I C -1.653 174.491 176.117 0.046 0.000 1.089 3 I CA -0.810 60.509 61.300 0.032 0.000 1.041 3 I CB 2.200 40.219 38.000 0.032 0.000 1.235 3 I HN 0.041 nan 8.210 nan 0.000 0.423 4 L N 7.056 128.298 121.223 0.031 0.000 2.404 4 L HA 0.561 4.901 4.340 -0.000 0.000 0.272 4 L C -0.310 176.589 176.870 0.049 0.000 0.980 4 L CA -0.676 54.195 54.840 0.051 0.000 0.836 4 L CB 1.667 43.754 42.059 0.046 0.000 1.238 4 L HN 0.655 nan 8.230 nan 0.000 0.408 5 R N 1.317 121.858 120.500 0.068 0.000 2.527 5 R HA 0.256 4.596 4.340 -0.000 0.000 0.243 5 R C 0.233 176.593 176.300 0.100 0.000 1.206 5 R CA -0.701 55.444 56.100 0.076 0.000 1.134 5 R CB 0.402 30.739 30.300 0.060 0.000 1.347 5 R HN 0.481 nan 8.270 nan 0.000 0.580 6 N N 1.791 120.558 118.700 0.112 0.000 2.332 6 N HA -0.127 4.613 4.740 -0.000 0.000 0.274 6 N C -0.981 174.599 175.510 0.117 0.000 1.351 6 N CA 0.696 53.828 53.050 0.136 0.000 0.875 6 N CB 0.026 38.591 38.487 0.129 0.000 1.140 6 N HN 0.488 nan 8.380 nan 0.000 0.489 7 D N 1.055 121.533 120.400 0.131 0.000 2.873 7 D HA -0.147 4.493 4.640 -0.000 0.000 0.228 7 D C -0.875 175.508 176.300 0.138 0.000 1.122 7 D CA 0.948 55.026 54.000 0.130 0.000 0.758 7 D CB -0.805 40.059 40.800 0.107 0.000 1.094 7 D HN 0.611 nan 8.370 nan 0.000 0.434 8 E N -0.370 119.920 120.200 0.150 0.000 2.235 8 E HA 0.774 5.124 4.350 -0.000 0.000 0.265 8 E C 0.659 177.390 176.600 0.218 0.000 0.940 8 E CA -0.787 55.711 56.400 0.163 0.000 0.819 8 E CB 2.072 31.849 29.700 0.129 0.000 1.206 8 E HN 0.182 nan 8.360 nan 0.000 0.409 9 G N 0.522 109.478 108.800 0.260 0.000 2.606 9 G HA2 0.429 4.389 3.960 -0.000 0.000 0.300 9 G HA3 0.429 4.389 3.960 -0.000 0.000 0.300 9 G C -1.752 173.359 174.900 0.352 0.000 1.360 9 G CA -0.688 44.603 45.100 0.318 0.000 0.783 9 G HN 0.178 nan 8.290 nan 0.000 0.484 10 L N 0.336 121.763 121.223 0.341 0.000 2.307 10 L HA 0.572 4.912 4.340 -0.000 0.000 0.284 10 L C -0.783 176.307 176.870 0.367 0.000 1.023 10 L CA -1.044 53.987 54.840 0.320 0.000 0.810 10 L CB 0.850 43.035 42.059 0.210 0.000 1.231 10 L HN 0.462 nan 8.230 nan 0.000 0.423 11 Y N 0.134 120.474 120.300 0.068 0.000 2.519 11 Y HA 0.501 5.051 4.550 -0.000 0.000 0.324 11 Y C 1.329 177.250 175.900 0.035 0.000 1.214 11 Y CA -1.189 56.942 58.100 0.051 0.000 1.260 11 Y CB 0.805 39.294 38.460 0.048 0.000 1.311 11 Y HN 0.695 nan 8.280 nan 0.000 0.505 12 G N 0.396 109.300 108.800 0.174 0.000 2.401 12 G HA2 0.349 4.308 3.960 -0.000 0.000 0.288 12 G HA3 0.349 4.308 3.960 -0.000 0.000 0.288 12 G C 0.846 175.805 174.900 0.099 0.000 0.917 12 G CA 0.770 45.929 45.100 0.097 0.000 1.610 12 G HN 1.228 nan 8.290 nan 0.000 0.439 13 G N 1.310 110.162 108.800 0.087 0.000 2.367 13 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.181 13 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.181 13 G C 0.400 175.362 174.900 0.104 0.000 1.000 13 G CA 0.066 45.217 45.100 0.086 0.000 0.693 13 G HN 0.806 nan 8.290 nan 0.000 0.480 14 Q N 1.046 120.915 119.800 0.116 0.000 2.368 14 Q HA 0.659 4.998 4.340 -0.000 0.000 0.237 14 Q C 0.461 176.538 176.000 0.129 0.000 0.987 14 Q CA 0.943 56.821 55.803 0.125 0.000 0.896 14 Q CB 1.149 29.972 28.738 0.142 0.000 1.241 14 Q HN 0.859 nan 8.270 nan 0.000 0.485 15 S N 0.231 116.031 115.700 0.167 0.000 2.587 15 S HA 0.607 5.076 4.470 -0.000 0.000 0.269 15 S C -1.416 173.329 174.600 0.241 0.000 1.154 15 S CA -1.045 57.272 58.200 0.195 0.000 0.824 15 S CB 0.520 63.879 63.200 0.264 0.000 1.118 15 S HN 0.459 nan 8.310 nan 0.000 0.462 16 L N 1.065 122.460 121.223 0.287 0.000 2.325 16 L HA 0.726 5.066 4.340 -0.000 0.000 0.278 16 L C -1.187 175.859 176.870 0.294 0.000 1.023 16 L CA -0.582 54.408 54.840 0.251 0.000 0.811 16 L CB 1.627 43.825 42.059 0.231 0.000 1.249 16 L HN 0.775 nan 8.230 nan 0.000 0.431 17 D N 1.254 121.783 120.400 0.214 0.000 2.661 17 D HA 0.611 5.250 4.640 -0.000 0.000 0.228 17 D C -1.210 175.178 176.300 0.147 0.000 1.183 17 D CA -0.338 53.785 54.000 0.204 0.000 0.844 17 D CB 3.243 44.132 40.800 0.149 0.000 1.555 17 D HN 0.180 nan 8.370 nan 0.000 0.453 18 V N 2.344 122.360 119.914 0.169 0.000 2.928 18 V HA 0.330 4.449 4.120 -0.000 0.000 0.257 18 V C -1.327 174.897 176.094 0.217 0.000 1.105 18 V CA -0.347 62.049 62.300 0.160 0.000 0.939 18 V CB -0.083 31.824 31.823 0.139 0.000 1.058 18 V HN 0.748 nan 8.190 nan 0.000 0.495 19 N N 4.237 122.987 118.700 0.085 0.000 6.832 19 N HA -0.130 4.610 4.740 -0.000 0.000 0.417 19 N C -2.756 172.645 175.510 -0.182 0.000 0.938 19 N CA 0.832 53.865 53.050 -0.030 0.000 1.317 19 N CB -0.889 37.604 38.487 0.010 0.000 0.820 19 N HN 0.527 nan 8.380 nan 0.000 0.305 20 P HA 0.221 nan 4.420 nan 0.000 0.244 20 P C -1.024 175.834 177.300 -0.737 0.000 1.723 20 P CA 0.854 63.591 63.100 -0.605 0.000 1.110 20 P CB -0.522 30.593 31.700 -0.976 0.000 1.972 21 Y N 0.212 120.513 120.300 0.002 0.000 2.513 21 Y HA 0.473 5.023 4.550 -0.000 0.000 0.340 21 Y C -0.053 175.985 175.900 0.230 0.000 1.055 21 Y CA -0.934 57.225 58.100 0.098 0.000 1.020 21 Y CB 1.828 40.323 38.460 0.057 0.000 1.301 21 Y HN 0.187 nan 8.280 nan 0.000 0.453 22 H N 3.181 122.453 119.070 0.337 0.000 3.179 22 H HA 0.300 4.856 4.556 -0.000 0.000 0.331 22 H C -2.092 173.490 175.328 0.424 0.000 1.013 22 H CA -0.588 55.655 56.048 0.325 0.000 1.430 22 H CB 1.069 31.003 29.762 0.288 0.000 1.895 22 H HN 0.568 nan 8.280 nan 0.000 0.468 23 F N 7.148 127.123 119.950 0.041 0.000 2.385 23 F HA 0.471 4.998 4.527 -0.000 0.000 0.360 23 F C -0.960 174.749 175.800 -0.152 0.000 1.122 23 F CA -0.771 57.220 58.000 -0.016 0.000 1.090 23 F CB 0.420 39.451 39.000 0.051 0.000 1.150 23 F HN 0.482 nan 8.300 nan 0.000 0.472 24 I N 6.753 127.111 120.570 -0.354 0.000 2.730 24 I HA 0.449 4.619 4.170 -0.000 0.000 0.298 24 I C -1.448 174.521 176.117 -0.247 0.000 1.089 24 I CA -1.235 59.881 61.300 -0.306 0.000 1.041 24 I CB 2.041 39.824 38.000 -0.362 0.000 1.235 24 I HN 0.594 nan 8.210 nan 0.000 0.423 25 M N 6.630 126.152 119.600 -0.129 0.000 2.152 25 M HA 0.370 4.849 4.480 -0.000 0.000 0.354 25 M C -0.803 175.475 176.300 -0.037 0.000 1.173 25 M CA 0.016 55.257 55.300 -0.099 0.000 1.110 25 M CB 0.524 33.105 32.600 -0.031 0.000 1.366 25 M HN 0.502 nan 8.290 nan 0.000 0.415 26 Q N 1.629 121.403 119.800 -0.045 0.000 2.407 26 Q HA 0.164 4.503 4.340 -0.000 0.000 0.214 26 Q C 0.299 176.295 176.000 -0.007 0.000 1.043 26 Q CA -0.374 55.426 55.803 -0.004 0.000 0.983 26 Q CB 0.506 29.250 28.738 0.010 0.000 1.211 26 Q HN 0.568 nan 8.270 nan 0.000 0.564 27 E N 0.339 120.543 120.200 0.007 0.000 2.511 27 E HA -0.093 4.256 4.350 -0.000 0.000 0.196 27 E C -0.002 176.592 176.600 -0.009 0.000 1.066 27 E CA 0.594 56.996 56.400 0.005 0.000 0.871 27 E CB 0.060 29.767 29.700 0.013 0.000 0.863 27 E HN 0.424 nan 8.360 nan 0.000 0.520 28 D N -0.817 119.571 120.400 -0.019 0.000 2.350 28 D HA 0.026 4.666 4.640 -0.000 0.000 0.213 28 D C 0.328 176.596 176.300 -0.053 0.000 1.031 28 D CA 0.033 54.013 54.000 -0.033 0.000 0.861 28 D CB 0.178 40.957 40.800 -0.035 0.000 0.926 28 D HN 0.155 nan 8.370 nan 0.000 0.520 29 c N 0.759 119.324 118.600 -0.058 0.000 4.465 29 c HA -0.222 4.348 4.570 -0.000 0.000 0.274 29 c C 0.097 174.111 174.090 -0.126 0.000 1.337 29 c CA -0.072 56.211 56.329 -0.077 0.000 1.822 29 c CB -2.560 39.913 42.510 -0.061 0.000 1.357 29 c HN 0.296 nan 8.230 nan 0.000 0.753 30 N N 0.740 119.354 118.700 -0.142 0.000 2.444 30 N HA 0.559 5.299 4.740 -0.000 0.000 0.262 30 N C -0.549 174.806 175.510 -0.258 0.000 0.974 30 N CA -0.235 52.684 53.050 -0.217 0.000 0.933 30 N CB 0.617 38.991 38.487 -0.189 0.000 1.137 30 N HN 0.587 nan 8.380 nan 0.000 0.498 31 L N 3.998 125.003 121.223 -0.362 0.000 2.361 31 L HA 0.367 4.707 4.340 -0.000 0.000 0.278 31 L C -0.760 175.883 176.870 -0.379 0.000 1.113 31 L CA -0.329 54.279 54.840 -0.387 0.000 0.849 31 L CB 0.411 42.222 42.059 -0.413 0.000 1.155 31 L HN 0.284 nan 8.230 nan 0.000 0.452 32 V N 4.941 124.669 119.914 -0.309 0.000 2.962 32 V HA 0.432 4.552 4.120 -0.000 0.000 0.313 32 V C -0.659 175.367 176.094 -0.114 0.000 1.099 32 V CA -0.862 61.265 62.300 -0.287 0.000 0.971 32 V CB 2.368 33.881 31.823 -0.516 0.000 1.028 32 V HN 0.494 nan 8.190 nan 0.000 0.430 33 L N 3.494 124.733 121.223 0.026 0.000 2.316 33 L HA 0.644 4.984 4.340 -0.000 0.000 0.280 33 L C -1.499 175.379 176.870 0.013 0.000 1.006 33 L CA -0.095 54.885 54.840 0.233 0.000 0.836 33 L CB 0.886 43.198 42.059 0.421 0.000 1.221 33 L HN 0.562 nan 8.230 nan 0.000 0.418 34 Y N 2.800 123.260 120.300 0.267 0.000 2.352 34 Y HA 0.423 4.973 4.550 -0.000 0.000 0.339 34 Y C -0.089 175.945 175.900 0.223 0.000 0.992 34 Y CA -0.682 57.556 58.100 0.231 0.000 1.100 34 Y CB 1.459 40.056 38.460 0.229 0.000 1.192 34 Y HN 0.522 nan 8.280 nan 0.000 0.458 35 D N 3.993 124.599 120.400 0.343 0.000 2.396 35 D HA 0.196 4.836 4.640 -0.000 0.000 0.225 35 D C 0.436 176.866 176.300 0.215 0.000 1.121 35 D CA 0.568 54.682 54.000 0.191 0.000 0.853 35 D CB -0.065 40.862 40.800 0.212 0.000 1.043 35 D HN 0.691 nan 8.370 nan 0.000 0.500 36 H N 1.774 120.878 119.070 0.057 0.000 1.452 36 H HA -0.276 4.280 4.556 -0.000 0.000 0.090 36 H C 1.320 176.678 175.328 0.050 0.000 0.625 36 H CA 1.655 57.714 56.048 0.018 0.000 1.901 36 H CB -1.581 28.182 29.762 0.001 0.000 2.257 36 H HN 0.517 nan 8.280 nan 0.000 0.961 37 S N 0.571 116.387 115.700 0.194 0.000 2.492 37 S HA 0.100 4.570 4.470 -0.000 0.000 0.218 37 S C 0.711 175.434 174.600 0.204 0.000 1.016 37 S CA 0.702 58.938 58.200 0.061 0.000 0.916 37 S CB 0.281 63.489 63.200 0.012 0.000 0.791 37 S HN 0.474 nan 8.310 nan 0.000 0.513 38 T N 4.322 119.029 114.554 0.255 0.000 2.888 38 T HA 0.319 4.669 4.350 -0.000 0.000 0.301 38 T C 0.347 175.278 174.700 0.385 0.000 1.001 38 T CA -0.083 62.175 62.100 0.264 0.000 1.147 38 T CB 0.608 69.587 68.868 0.186 0.000 0.931 38 T HN 0.527 nan 8.240 nan 0.000 0.541 39 S N 2.221 118.101 115.700 0.301 0.000 2.603 39 S HA 0.396 4.866 4.470 -0.000 0.000 0.268 39 S C 0.980 175.608 174.600 0.046 0.000 1.317 39 S CA -1.003 57.217 58.200 0.034 0.000 1.012 39 S CB 1.219 64.362 63.200 -0.095 0.000 0.926 39 S HN 0.490 nan 8.310 nan 0.000 0.539 40 V N -1.278 118.644 119.914 0.014 0.000 3.161 40 V HA 0.360 4.479 4.120 -0.000 0.000 0.228 40 V C -0.350 175.827 176.094 0.138 0.000 1.415 40 V CA -0.150 62.211 62.300 0.100 0.000 1.285 40 V CB -0.079 31.839 31.823 0.158 0.000 1.100 40 V HN 0.922 nan 8.190 nan 0.000 0.478 41 W N 0.081 121.333 121.300 -0.080 0.000 3.031 41 W HA 0.776 5.436 4.660 -0.000 0.000 0.337 41 W C -0.983 175.445 176.519 -0.151 0.000 1.187 41 W CA -0.109 57.190 57.345 -0.076 0.000 1.166 41 W CB 1.877 31.328 29.460 -0.016 0.000 1.437 41 W HN 0.165 nan 8.180 nan 0.000 0.551 42 A N 1.314 123.359 122.820 -1.293 0.000 2.597 42 A HA 0.448 4.768 4.320 -0.000 0.000 0.292 42 A C -0.024 176.486 177.584 -1.790 0.000 1.057 42 A CA -0.019 51.231 52.037 -1.311 0.000 0.674 42 A CB 0.804 19.402 19.000 -0.670 0.000 1.278 42 A HN 0.927 nan 8.150 nan 0.000 0.416 43 S N 0.281 115.126 115.700 -1.425 0.000 2.470 43 S HA 0.058 4.527 4.470 -0.000 0.000 0.225 43 S C 0.603 174.761 174.600 -0.736 0.000 1.006 43 S CA 0.758 58.188 58.200 -1.284 0.000 0.934 43 S CB -0.575 61.827 63.200 -1.331 0.000 0.778 43 S HN 1.062 nan 8.310 nan 0.000 0.517 44 N N 0.370 118.730 118.700 -0.567 0.000 2.754 44 N HA -0.145 4.595 4.740 -0.000 0.000 0.248 44 N C 0.105 175.463 175.510 -0.253 0.000 1.093 44 N CA 0.901 53.741 53.050 -0.349 0.000 0.699 44 N CB -1.480 36.831 38.487 -0.293 0.000 1.016 44 N HN 0.457 nan 8.380 nan 0.000 0.552 45 T N -1.456 112.940 114.554 -0.262 0.000 3.228 45 T HA 0.334 4.684 4.350 -0.000 0.000 0.278 45 T C 0.719 175.336 174.700 -0.138 0.000 1.014 45 T CA 0.203 62.201 62.100 -0.170 0.000 0.904 45 T CB 0.007 68.782 68.868 -0.154 0.000 1.110 45 T HN 0.414 nan 8.240 nan 0.000 0.541 46 G N 1.449 110.162 108.800 -0.145 0.000 2.403 46 G HA2 0.595 4.555 3.960 -0.000 0.000 0.259 46 G HA3 0.595 4.555 3.960 -0.000 0.000 0.259 46 G C -0.743 174.112 174.900 -0.075 0.000 1.244 46 G CA -0.279 44.756 45.100 -0.108 0.000 0.849 46 G HN 0.574 nan 8.290 nan 0.000 0.532 47 I N 2.090 122.626 120.570 -0.057 0.000 2.548 47 I HA 0.113 4.282 4.170 -0.000 0.000 0.287 47 I C -0.833 175.265 176.117 -0.031 0.000 1.103 47 I CA -0.958 60.317 61.300 -0.041 0.000 1.049 47 I CB 2.187 40.166 38.000 -0.035 0.000 1.232 47 I HN 0.134 nan 8.210 nan 0.000 0.429 48 L N 5.560 126.768 121.223 -0.025 0.000 2.540 48 L HA 0.253 4.592 4.340 -0.000 0.000 0.276 48 L C 1.403 178.264 176.870 -0.014 0.000 1.212 48 L CA 1.165 55.995 54.840 -0.018 0.000 0.893 48 L CB -0.348 41.703 42.059 -0.014 0.000 1.138 48 L HN 0.968 nan 8.230 nan 0.000 0.491 49 G N 2.260 111.053 108.800 -0.011 0.000 2.199 49 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.254 49 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.254 49 G C 0.652 175.547 174.900 -0.009 0.000 0.982 49 G CA 0.283 45.379 45.100 -0.008 0.000 0.632 49 G HN 0.575 nan 8.290 nan 0.000 0.529 50 K N 1.428 121.819 120.400 -0.014 0.000 2.187 50 K HA 0.516 4.836 4.320 -0.000 0.000 0.242 50 K C 0.598 177.189 176.600 -0.015 0.000 1.179 50 K CA -0.147 56.131 56.287 -0.016 0.000 1.097 50 K CB -0.234 32.252 32.500 -0.025 0.000 1.634 50 K HN 0.463 nan 8.250 nan 0.000 0.335 51 K N 0.134 120.530 120.400 -0.007 0.000 2.267 51 K HA 0.530 4.850 4.320 -0.000 0.000 0.236 51 K C 0.175 176.775 176.600 -0.001 0.000 1.030 51 K CA -0.055 56.230 56.287 -0.002 0.000 0.930 51 K CB 0.937 33.441 32.500 0.006 0.000 1.182 51 K HN 0.463 nan 8.250 nan 0.000 0.474 52 G N 0.166 108.969 108.800 0.005 0.000 2.137 52 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.237 52 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.237 52 G C -0.187 174.699 174.900 -0.024 0.000 1.002 52 G CA 0.080 45.179 45.100 -0.002 0.000 0.702 52 G HN 0.540 nan 8.290 nan 0.000 0.515 53 c N -0.334 118.254 118.600 -0.021 0.000 2.459 53 c HA 0.906 5.476 4.570 -0.000 0.000 0.374 53 c C 0.630 174.688 174.090 -0.053 0.000 1.241 53 c CA -0.695 55.617 56.329 -0.030 0.000 2.352 53 c CB 1.198 43.688 42.510 -0.032 0.000 2.490 53 c HN 0.570 nan 8.230 nan 0.000 0.583 54 R N 0.995 121.463 120.500 -0.053 0.000 2.574 54 R HA 0.649 4.989 4.340 -0.000 0.000 0.288 54 R C -0.757 175.544 176.300 0.003 0.000 1.004 54 R CA -0.021 56.030 56.100 -0.081 0.000 0.895 54 R CB 1.414 31.570 30.300 -0.239 0.000 1.191 54 R HN 0.920 nan 8.270 nan 0.000 0.444 55 A N 2.111 124.945 122.820 0.024 0.000 2.276 55 A HA 0.678 4.998 4.320 -0.000 0.000 0.316 55 A C -0.950 176.758 177.584 0.206 0.000 1.229 55 A CA -0.677 51.348 52.037 -0.020 0.000 0.851 55 A CB 1.215 20.149 19.000 -0.109 0.000 1.165 55 A HN 0.486 nan 8.150 nan 0.000 0.513 56 V N 4.824 124.879 119.914 0.235 0.000 2.623 56 V HA 0.510 4.630 4.120 -0.000 0.000 0.304 56 V C -0.866 175.478 176.094 0.416 0.000 1.054 56 V CA -0.742 61.763 62.300 0.342 0.000 0.882 56 V CB 1.536 33.520 31.823 0.268 0.000 1.002 56 V HN 0.893 nan 8.190 nan 0.000 0.424 57 L N 6.784 128.229 121.223 0.371 0.000 2.319 57 L HA 0.492 4.832 4.340 -0.000 0.000 0.280 57 L C 0.194 177.162 176.870 0.162 0.000 1.099 57 L CA 0.109 55.088 54.840 0.232 0.000 0.828 57 L CB 0.988 43.094 42.059 0.079 0.000 1.150 57 L HN 0.769 nan 8.230 nan 0.000 0.442 58 Q N 1.964 121.827 119.800 0.105 0.000 2.306 58 Q HA 0.319 4.659 4.340 -0.000 0.000 0.269 58 Q C 0.897 176.945 176.000 0.080 0.000 1.053 58 Q CA -0.795 55.065 55.803 0.095 0.000 0.879 58 Q CB 1.772 30.568 28.738 0.096 0.000 1.344 58 Q HN 0.661 nan 8.270 nan 0.000 0.464 59 S N 1.083 116.863 115.700 0.134 0.000 2.383 59 S HA -0.179 4.291 4.470 -0.000 0.000 0.229 59 S C 1.015 175.765 174.600 0.250 0.000 1.030 59 S CA 1.884 60.215 58.200 0.217 0.000 1.002 59 S CB -0.361 62.928 63.200 0.148 0.000 0.829 59 S HN 0.762 nan 8.310 nan 0.000 0.467 60 D N 0.830 121.279 120.400 0.081 0.000 2.363 60 D HA 0.225 4.865 4.640 -0.000 0.000 0.226 60 D C 1.136 177.321 176.300 -0.193 0.000 1.020 60 D CA 0.603 54.622 54.000 0.032 0.000 0.892 60 D CB -0.913 39.897 40.800 0.016 0.000 0.900 60 D HN 0.426 nan 8.370 nan 0.000 0.531 61 G N 0.061 108.521 108.800 -0.565 0.000 2.212 61 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.255 61 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.255 61 G C -0.385 174.235 174.900 -0.468 0.000 1.062 61 G CA -0.211 44.189 45.100 -1.167 0.000 0.815 61 G HN 0.510 nan 8.290 nan 0.000 0.497 62 N N -0.584 117.979 118.700 -0.230 0.000 2.314 62 N HA 0.620 5.360 4.740 -0.000 0.000 0.294 62 N C -1.000 174.529 175.510 0.032 0.000 1.029 62 N CA -1.010 51.983 53.050 -0.094 0.000 0.845 62 N CB 0.834 39.288 38.487 -0.056 0.000 1.321 62 N HN 0.064 nan 8.380 nan 0.000 0.481 63 F N 4.932 124.784 119.950 -0.163 0.000 2.334 63 F HA 0.400 4.927 4.527 -0.000 0.000 0.365 63 F C -0.790 174.917 175.800 -0.155 0.000 1.124 63 F CA -0.996 56.959 58.000 -0.076 0.000 1.166 63 F CB -0.063 38.950 39.000 0.022 0.000 1.355 63 F HN 0.083 nan 8.300 nan 0.000 0.532 64 V N 6.063 125.883 119.914 -0.158 0.000 2.472 64 V HA 0.413 4.533 4.120 -0.000 0.000 0.290 64 V C -0.215 175.567 176.094 -0.519 0.000 1.037 64 V CA -0.939 61.080 62.300 -0.468 0.000 0.908 64 V CB 1.579 33.008 31.823 -0.657 0.000 0.985 64 V HN 0.321 nan 8.190 nan 0.000 0.454 65 V N 5.131 124.770 119.914 -0.460 0.000 2.370 65 V HA 0.431 4.551 4.120 -0.000 0.000 0.279 65 V C -0.782 175.107 176.094 -0.342 0.000 1.029 65 V CA -0.533 61.596 62.300 -0.284 0.000 0.870 65 V CB 0.844 32.609 31.823 -0.097 0.000 0.984 65 V HN 0.707 nan 8.190 nan 0.000 0.451 66 Y N 1.816 122.074 120.300 -0.069 0.000 2.446 66 Y HA 0.378 4.928 4.550 -0.000 0.000 0.338 66 Y C 0.637 176.500 175.900 -0.063 0.000 1.055 66 Y CA -0.872 57.191 58.100 -0.062 0.000 1.101 66 Y CB 1.095 39.516 38.460 -0.066 0.000 1.221 66 Y HN 0.611 nan 8.280 nan 0.000 0.460 67 D N 0.767 121.259 120.400 0.154 0.000 2.361 67 D HA 0.088 4.728 4.640 -0.000 0.000 0.239 67 D C 0.931 177.249 176.300 0.030 0.000 1.200 67 D CA 0.528 54.564 54.000 0.060 0.000 0.915 67 D CB 1.563 42.394 40.800 0.051 0.000 1.170 67 D HN 0.784 nan 8.370 nan 0.000 0.444 68 A N 2.450 125.273 122.820 0.004 0.000 1.986 68 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 68 A C 1.700 179.272 177.584 -0.020 0.000 1.171 68 A CA 1.408 53.438 52.037 -0.012 0.000 0.640 68 A CB -0.185 18.810 19.000 -0.009 0.000 0.811 68 A HN 0.581 nan 8.150 nan 0.000 0.451 69 E N -1.319 118.874 120.200 -0.013 0.000 2.022 69 E HA 0.239 4.589 4.350 -0.000 0.000 0.193 69 E C 1.357 177.928 176.600 -0.047 0.000 0.969 69 E CA 1.250 57.635 56.400 -0.024 0.000 0.834 69 E CB -0.668 29.024 29.700 -0.014 0.000 0.798 69 E HN 0.627 nan 8.360 nan 0.000 0.467 70 G N 0.404 109.183 108.800 -0.034 0.000 4.783 70 G HA2 0.069 4.028 3.960 -0.000 0.000 0.225 70 G HA3 0.069 4.028 3.960 -0.000 0.000 0.225 70 G C -0.257 174.637 174.900 -0.010 0.000 1.572 70 G CA -0.564 44.478 45.100 -0.098 0.000 1.037 70 G HN -0.156 nan 8.290 nan 0.000 0.487 71 R N 0.451 121.024 120.500 0.121 0.000 2.778 71 R HA 0.680 5.019 4.340 -0.000 0.000 0.277 71 R C 0.001 176.451 176.300 0.248 0.000 0.977 71 R CA -0.607 55.600 56.100 0.179 0.000 0.950 71 R CB 1.455 31.800 30.300 0.076 0.000 1.165 71 R HN 0.182 nan 8.270 nan 0.000 0.474 72 S N 2.429 118.226 115.700 0.162 0.000 2.533 72 S HA 0.174 4.643 4.470 -0.000 0.000 0.282 72 S C 1.404 175.971 174.600 -0.055 0.000 1.304 72 S CA -0.212 57.961 58.200 -0.044 0.000 1.063 72 S CB 0.460 63.603 63.200 -0.094 0.000 0.881 72 S HN 0.439 nan 8.310 nan 0.000 0.493 73 L N 0.626 121.795 121.223 -0.090 0.000 2.526 73 L HA 0.458 4.797 4.340 -0.000 0.000 0.210 73 L C 0.128 177.016 176.870 0.030 0.000 1.048 73 L CA 0.103 54.927 54.840 -0.027 0.000 0.852 73 L CB 0.209 42.257 42.059 -0.018 0.000 1.128 73 L HN 0.641 nan 8.230 nan 0.000 0.482 74 W N 0.256 121.411 121.300 -0.242 0.000 3.167 74 W HA 0.647 5.307 4.660 -0.000 0.000 0.324 74 W C -1.779 174.559 176.519 -0.301 0.000 1.230 74 W CA -0.793 56.409 57.345 -0.238 0.000 1.184 74 W CB 1.667 31.006 29.460 -0.202 0.000 1.414 74 W HN -0.126 nan 8.180 nan 0.000 0.551 75 A N 2.092 124.119 122.820 -1.321 0.000 2.540 75 A HA 0.459 4.779 4.320 -0.000 0.000 0.297 75 A C 0.278 176.949 177.584 -1.522 0.000 1.056 75 A CA 0.032 51.327 52.037 -1.237 0.000 0.700 75 A CB 1.048 19.563 19.000 -0.808 0.000 1.280 75 A HN 1.066 nan 8.150 nan 0.000 0.398 76 S N 0.831 115.842 115.700 -1.149 0.000 2.423 76 S HA -0.082 4.388 4.470 -0.000 0.000 0.231 76 S C 0.752 175.207 174.600 -0.242 0.000 1.014 76 S CA 1.610 59.452 58.200 -0.596 0.000 0.965 76 S CB -0.666 62.439 63.200 -0.157 0.000 0.785 76 S HN 1.214 nan 8.310 nan 0.000 0.495 77 H N 0.838 119.717 119.070 -0.319 0.000 2.826 77 H HA -0.126 4.430 4.556 -0.000 0.000 0.306 77 H C -0.134 175.108 175.328 -0.143 0.000 1.235 77 H CA 0.268 56.193 56.048 -0.205 0.000 1.150 77 H CB -1.600 28.054 29.762 -0.179 0.000 1.409 77 H HN 0.659 nan 8.280 nan 0.000 0.420 78 S N -0.600 115.078 115.700 -0.037 0.000 2.618 78 S HA 0.206 4.675 4.470 -0.000 0.000 0.242 78 S C 0.815 175.347 174.600 -0.112 0.000 0.972 78 S CA -0.047 58.105 58.200 -0.079 0.000 1.004 78 S CB 0.030 63.166 63.200 -0.108 0.000 0.778 78 S HN 0.389 nan 8.310 nan 0.000 0.459 79 V N 0.398 120.260 119.914 -0.087 0.000 2.420 79 V HA 0.355 4.475 4.120 -0.000 0.000 0.274 79 V C 0.523 176.586 176.094 -0.051 0.000 1.003 79 V CA -0.153 62.099 62.300 -0.081 0.000 1.092 79 V CB -0.658 31.128 31.823 -0.060 0.000 1.002 79 V HN 0.482 nan 8.190 nan 0.000 0.473 80 R N 3.919 124.412 120.500 -0.012 0.000 2.734 80 R HA 0.522 4.862 4.340 -0.000 0.000 0.395 80 R C 0.658 177.021 176.300 0.104 0.000 1.096 80 R CA 0.130 56.260 56.100 0.049 0.000 1.071 80 R CB 1.088 31.435 30.300 0.078 0.000 1.348 80 R HN 1.315 nan 8.270 nan 0.000 0.600 81 G N 1.511 110.361 108.800 0.084 0.000 2.712 81 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.686 81 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.686 81 G C -0.875 174.122 174.900 0.161 0.000 1.321 81 G CA -0.912 44.245 45.100 0.096 0.000 0.813 81 G HN 0.318 nan 8.290 nan 0.000 0.599 82 N N 1.037 119.808 118.700 0.119 0.000 2.483 82 N HA 0.576 5.316 4.740 -0.000 0.000 0.264 82 N C 0.785 176.361 175.510 0.110 0.000 1.197 82 N CA 1.577 54.708 53.050 0.136 0.000 0.927 82 N CB 0.946 39.481 38.487 0.080 0.000 1.065 82 N HN 1.684 nan 8.380 nan 0.000 0.461 83 G N 2.299 111.170 108.800 0.119 0.000 2.510 83 G HA2 0.193 4.153 3.960 -0.000 0.000 0.277 83 G HA3 0.193 4.153 3.960 -0.000 0.000 0.277 83 G C -1.551 173.222 174.900 -0.212 0.000 1.223 83 G CA -0.610 44.421 45.100 -0.115 0.000 0.887 83 G HN 0.576 nan 8.290 nan 0.000 0.485 84 N N -0.332 118.079 118.700 -0.482 0.000 2.314 84 N HA 0.702 5.442 4.740 -0.000 0.000 0.304 84 N C -1.640 173.513 175.510 -0.595 0.000 1.073 84 N CA -0.140 52.719 53.050 -0.319 0.000 0.822 84 N CB 2.307 40.694 38.487 -0.166 0.000 1.280 84 N HN 0.447 nan 8.380 nan 0.000 0.489 85 Y N -0.821 119.499 120.300 0.034 0.000 2.715 85 Y HA 0.603 5.153 4.550 -0.000 0.000 0.331 85 Y C -0.117 175.807 175.900 0.040 0.000 1.197 85 Y CA -0.943 57.183 58.100 0.042 0.000 1.079 85 Y CB 1.369 39.845 38.460 0.026 0.000 1.298 85 Y HN 0.225 nan 8.280 nan 0.000 0.477 86 V N -0.303 119.755 119.914 0.239 0.000 3.147 86 V HA 0.731 4.850 4.120 -0.000 0.000 0.299 86 V C -2.125 174.007 176.094 0.063 0.000 1.302 86 V CA -0.975 61.405 62.300 0.134 0.000 1.015 86 V CB 1.947 33.850 31.823 0.133 0.000 1.086 86 V HN 0.702 nan 8.190 nan 0.000 0.437 87 L N 3.141 124.343 121.223 -0.036 0.000 2.349 87 L HA 0.911 5.250 4.340 -0.000 0.000 0.278 87 L C -0.849 175.952 176.870 -0.115 0.000 0.996 87 L CA -0.454 54.282 54.840 -0.174 0.000 0.825 87 L CB 1.571 43.416 42.059 -0.357 0.000 1.243 87 L HN 0.915 nan 8.230 nan 0.000 0.412 88 V N 6.062 125.909 119.914 -0.111 0.000 2.715 88 V HA 0.557 4.677 4.120 -0.000 0.000 0.310 88 V C -1.121 174.872 176.094 -0.169 0.000 1.054 88 V CA -0.760 61.497 62.300 -0.070 0.000 0.928 88 V CB 2.128 33.979 31.823 0.046 0.000 1.007 88 V HN 0.713 nan 8.190 nan 0.000 0.437 89 L N 6.327 127.466 121.223 -0.140 0.000 2.314 89 L HA 0.502 4.842 4.340 -0.000 0.000 0.275 89 L C 0.268 177.058 176.870 -0.134 0.000 1.068 89 L CA 0.334 55.062 54.840 -0.188 0.000 0.894 89 L CB 0.764 42.759 42.059 -0.107 0.000 1.275 89 L HN 0.779 nan 8.230 nan 0.000 0.432 90 Q N 2.095 121.794 119.800 -0.169 0.000 2.394 90 Q HA 0.052 4.392 4.340 -0.000 0.000 0.248 90 Q C 0.483 176.367 176.000 -0.194 0.000 0.992 90 Q CA -0.103 55.619 55.803 -0.134 0.000 0.888 90 Q CB 0.806 29.477 28.738 -0.112 0.000 1.257 90 Q HN 0.481 nan 8.270 nan 0.000 0.462 91 E N 1.066 121.205 120.200 -0.103 0.000 2.510 91 E HA -0.170 4.179 4.350 -0.000 0.000 0.202 91 E C 0.393 176.915 176.600 -0.130 0.000 1.072 91 E CA 0.956 57.321 56.400 -0.059 0.000 0.883 91 E CB -0.010 29.705 29.700 0.025 0.000 0.818 91 E HN 0.521 nan 8.360 nan 0.000 0.548 92 D N -1.093 119.179 120.400 -0.212 0.000 2.363 92 D HA 0.102 4.742 4.640 -0.000 0.000 0.214 92 D C 0.882 176.969 176.300 -0.355 0.000 1.093 92 D CA 0.284 54.171 54.000 -0.187 0.000 0.837 92 D CB -0.113 40.626 40.800 -0.102 0.000 0.948 92 D HN 0.064 nan 8.370 nan 0.000 0.507 93 G N 0.641 108.998 108.800 -0.739 0.000 2.289 93 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.280 93 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.280 93 G C -0.365 174.302 174.900 -0.387 0.000 1.089 93 G CA 0.019 44.624 45.100 -0.825 0.000 0.939 93 G HN 0.599 nan 8.290 nan 0.000 0.499 94 N N -1.166 117.325 118.700 -0.349 0.000 2.284 94 N HA 0.668 5.408 4.740 -0.000 0.000 0.289 94 N C -0.662 174.634 175.510 -0.356 0.000 1.179 94 N CA -0.541 52.333 53.050 -0.294 0.000 0.774 94 N CB 2.330 40.689 38.487 -0.214 0.000 1.548 94 N HN 0.263 nan 8.380 nan 0.000 0.473 95 V N 2.167 121.817 119.914 -0.439 0.000 2.378 95 V HA 0.561 4.681 4.120 -0.000 0.000 0.288 95 V C -0.326 175.502 176.094 -0.443 0.000 1.016 95 V CA -0.628 61.347 62.300 -0.541 0.000 0.840 95 V CB 1.220 32.520 31.823 -0.872 0.000 0.994 95 V HN 0.432 nan 8.190 nan 0.000 0.431 96 V N 5.712 125.384 119.914 -0.403 0.000 2.914 96 V HA 0.592 4.712 4.120 -0.000 0.000 0.314 96 V C -0.354 175.421 176.094 -0.531 0.000 1.084 96 V CA -0.729 61.288 62.300 -0.472 0.000 0.963 96 V CB 2.605 34.091 31.823 -0.562 0.000 1.025 96 V HN 0.651 nan 8.190 nan 0.000 0.432 97 I N 2.062 122.308 120.570 -0.541 0.000 2.474 97 I HA 0.478 4.648 4.170 -0.000 0.000 0.294 97 I C -1.465 174.385 176.117 -0.444 0.000 1.005 97 I CA -0.611 60.465 61.300 -0.374 0.000 1.113 97 I CB 1.892 39.753 38.000 -0.232 0.000 1.289 97 I HN 0.527 nan 8.210 nan 0.000 0.436 98 Y N 4.419 124.759 120.300 0.066 0.000 2.328 98 Y HA 0.383 4.933 4.550 -0.000 0.000 0.337 98 Y C 0.392 176.404 175.900 0.186 0.000 0.966 98 Y CA -0.762 57.390 58.100 0.087 0.000 1.136 98 Y CB 1.208 39.685 38.460 0.029 0.000 1.170 98 Y HN 0.411 nan 8.280 nan 0.000 0.470 99 R N 2.932 123.616 120.500 0.307 0.000 2.446 99 R HA 0.124 4.464 4.340 -0.000 0.000 0.325 99 R C 0.373 176.662 176.300 -0.019 0.000 0.997 99 R CA 0.613 56.851 56.100 0.229 0.000 1.010 99 R CB 0.006 30.412 30.300 0.177 0.000 0.946 99 R HN 0.971 nan 8.270 nan 0.000 0.422 100 S N 2.003 117.463 115.700 -0.399 0.000 3.194 100 S HA -0.236 4.233 4.470 -0.000 0.000 0.667 100 S C -0.532 173.967 174.600 -0.168 0.000 2.742 100 S CA 1.222 59.191 58.200 -0.386 0.000 2.901 100 S CB -0.065 62.983 63.200 -0.252 0.000 0.318 100 S HN 0.871 nan 8.310 nan 0.000 1.690 101 D N 0.505 120.820 120.400 -0.141 0.000 2.229 101 D HA 0.508 5.148 4.640 -0.000 0.000 0.249 101 D C 1.100 177.384 176.300 -0.026 0.000 1.027 101 D CA -0.331 53.628 54.000 -0.069 0.000 0.923 101 D CB 0.703 41.456 40.800 -0.079 0.000 1.174 101 D HN 0.678 nan 8.370 nan 0.000 0.443 102 I N -4.429 116.159 120.570 0.029 0.000 4.526 102 I HA 0.478 4.648 4.170 -0.000 0.000 0.330 102 I C -0.701 175.530 176.117 0.191 0.000 1.323 102 I CA -0.571 60.774 61.300 0.075 0.000 1.218 102 I CB 0.544 38.582 38.000 0.064 0.000 1.233 102 I HN 0.324 nan 8.210 nan 0.000 0.430 103 W N 2.324 123.596 121.300 -0.048 0.000 3.800 103 W HA 0.603 5.263 4.660 -0.000 0.000 0.299 103 W C -1.624 174.871 176.519 -0.040 0.000 1.231 103 W CA -0.495 56.826 57.345 -0.040 0.000 1.232 103 W CB 1.620 31.056 29.460 -0.039 0.000 1.291 103 W HN 0.131 nan 8.180 nan 0.000 0.514 104 S N 1.627 116.777 115.700 -0.915 0.000 2.541 104 S HA 0.541 5.011 4.470 -0.000 0.000 0.271 104 S C 0.036 174.016 174.600 -1.034 0.000 1.133 104 S CA -0.026 57.682 58.200 -0.820 0.000 0.876 104 S CB 1.881 64.851 63.200 -0.384 0.000 1.105 104 S HN 0.712 nan 8.310 nan 0.000 0.470 105 T N -0.853 113.233 114.554 -0.780 0.000 3.021 105 T HA 0.293 4.642 4.350 -0.000 0.000 0.245 105 T C 0.449 174.987 174.700 -0.269 0.000 1.028 105 T CA 0.716 62.510 62.100 -0.510 0.000 1.139 105 T CB -0.809 67.869 68.868 -0.317 0.000 0.884 105 T HN 0.889 nan 8.240 nan 0.000 0.457 106 N N 0.000 118.570 118.700 -0.217 0.000 1.763 106 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 106 N CA 0.000 52.969 53.050 -0.135 0.000 0.885 106 N CB 0.000 38.416 38.487 -0.118 0.000 1.341 106 N HN 0.000 nan 8.380 nan 0.000 0.667