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 1rew_1_B DATA FIRST_RESID 12 DATA SEQUENCE SScKRHPLYV DFSDVGWNDW IVAPPGYHAF YcHGEcPFPL ADHLNSTNHA DATA SEQUENCE IVQTLVNSVN SKIPKACcVP TELSAISMLY LDENEKVVLK NYQDMVVEGc DATA SEQUENCE GcR 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.645 174.600 0.074 0.000 1.055 12 S CA 0.000 58.247 58.200 0.078 0.000 1.107 12 S CB 0.000 63.258 63.200 0.097 0.000 0.593 13 S N 0.452 116.189 115.700 0.062 0.000 2.603 13 S HA 0.389 4.859 4.470 0.000 0.000 0.268 13 S C 0.709 175.345 174.600 0.060 0.000 1.317 13 S CA -0.250 57.978 58.200 0.047 0.000 1.012 13 S CB 0.672 63.896 63.200 0.041 0.000 0.926 13 S HN 1.144 nan 8.310 nan 0.000 0.539 14 c N 3.749 122.369 118.600 0.033 0.000 2.419 14 c HA 0.229 4.799 4.570 0.000 0.000 0.398 14 c C 0.286 174.404 174.090 0.047 0.000 1.498 14 c CA 0.285 56.638 56.329 0.040 0.000 1.494 14 c CB -2.241 40.273 42.510 0.007 0.000 2.485 14 c HN 0.906 nan 8.230 nan 0.000 0.608 15 K N 4.742 125.164 120.400 0.038 0.000 2.571 15 K HA 0.490 4.810 4.320 0.000 0.000 0.289 15 K C -1.150 175.356 176.600 -0.156 0.000 1.028 15 K CA -0.996 55.245 56.287 -0.076 0.000 0.895 15 K CB 0.797 33.199 32.500 -0.163 0.000 1.534 15 K HN 0.673 nan 8.250 nan 0.000 0.421 16 R N 0.920 121.285 120.500 -0.226 0.000 2.410 16 R HA 0.275 4.615 4.340 0.000 0.000 0.288 16 R C -1.072 174.982 176.300 -0.410 0.000 1.051 16 R CA -0.168 55.806 56.100 -0.211 0.000 1.021 16 R CB 0.529 30.705 30.300 -0.207 0.000 1.032 16 R HN 0.702 nan 8.270 nan 0.000 0.481 17 H N 2.824 121.755 119.070 -0.233 0.000 2.747 17 H HA 0.369 4.925 4.556 0.000 0.000 0.371 17 H C -2.213 173.096 175.328 -0.031 0.000 1.161 17 H CA -1.917 53.962 56.048 -0.282 0.000 1.167 17 H CB 1.853 31.140 29.762 -0.791 0.000 1.732 17 H HN 0.512 nan 8.280 nan 0.000 0.544 18 P HA 0.109 nan 4.420 nan 0.000 0.271 18 P C -1.083 176.303 177.300 0.142 0.000 1.216 18 P CA -0.253 62.941 63.100 0.155 0.000 0.776 18 P CB 1.049 32.819 31.700 0.117 0.000 0.881 19 L N 4.180 125.381 121.223 -0.036 0.000 2.661 19 L HA 0.401 4.741 4.340 0.000 0.000 0.263 19 L C -2.015 174.723 176.870 -0.221 0.000 0.956 19 L CA -0.877 53.960 54.840 -0.005 0.000 0.918 19 L CB 1.230 43.385 42.059 0.159 0.000 1.280 19 L HN 0.222 nan 8.230 nan 0.000 0.416 20 Y N 4.949 125.048 120.300 -0.336 0.000 2.341 20 Y HA 0.673 5.224 4.550 0.000 0.000 0.340 20 Y C -0.664 174.934 175.900 -0.504 0.000 0.997 20 Y CA -0.483 57.291 58.100 -0.543 0.000 1.149 20 Y CB 1.458 39.583 38.460 -0.558 0.000 1.171 20 Y HN 0.415 nan 8.280 nan 0.000 0.494 21 V N 7.071 126.284 119.914 -1.169 0.000 2.334 21 V HA 0.110 4.230 4.120 0.000 0.000 0.267 21 V C -0.172 175.245 176.094 -1.129 0.000 1.040 21 V CA -0.638 61.104 62.300 -0.929 0.000 0.866 21 V CB 0.788 32.104 31.823 -0.846 0.000 1.019 21 V HN 0.727 nan 8.190 nan 0.000 0.468 22 D N 3.939 123.970 120.400 -0.615 0.000 2.274 22 D HA 0.213 4.853 4.640 0.000 0.000 0.239 22 D C 0.481 176.604 176.300 -0.295 0.000 1.104 22 D CA -0.405 53.353 54.000 -0.403 0.000 0.840 22 D CB 1.299 42.069 40.800 -0.049 0.000 1.100 22 D HN 0.320 nan 8.370 nan 0.000 0.477 23 F N 1.776 121.676 119.950 -0.082 0.000 2.234 23 F HA -0.167 4.360 4.527 0.000 0.000 0.299 23 F C 2.772 178.535 175.800 -0.060 0.000 1.087 23 F CA 0.704 58.671 58.000 -0.054 0.000 1.340 23 F CB -0.836 38.166 39.000 0.004 0.000 1.031 23 F HN 0.402 nan 8.300 nan 0.000 0.500 24 S N -0.375 115.392 115.700 0.112 0.000 2.368 24 S HA -0.172 4.298 4.470 0.000 0.000 0.224 24 S C 1.742 176.341 174.600 -0.002 0.000 1.029 24 S CA 1.376 59.612 58.200 0.061 0.000 0.988 24 S CB -0.607 62.621 63.200 0.046 0.000 0.838 24 S HN 0.239 nan 8.310 nan 0.000 0.462 25 D N 1.802 122.177 120.400 -0.042 0.000 2.123 25 D HA -0.085 4.556 4.640 0.000 0.000 0.196 25 D C 2.045 178.263 176.300 -0.136 0.000 0.992 25 D CA 1.696 55.647 54.000 -0.082 0.000 0.833 25 D CB -0.499 40.244 40.800 -0.095 0.000 0.954 25 D HN 0.573 nan 8.370 nan 0.000 0.455 26 V N -3.294 116.489 119.914 -0.219 0.000 3.623 26 V HA 0.413 4.533 4.120 0.000 0.000 0.271 26 V C 1.353 177.210 176.094 -0.394 0.000 1.248 26 V CA 0.651 62.712 62.300 -0.399 0.000 1.156 26 V CB -0.210 31.188 31.823 -0.709 0.000 0.870 26 V HN 0.234 nan 8.190 nan 0.000 0.453 27 G N -0.891 107.817 108.800 -0.153 0.000 2.149 27 G HA2 -0.234 3.726 3.960 0.000 0.000 0.235 27 G HA3 -0.234 3.726 3.960 0.000 0.000 0.235 27 G C -0.121 174.924 174.900 0.242 0.000 1.018 27 G CA 0.275 45.387 45.100 0.020 0.000 0.728 27 G HN 0.557 nan 8.290 nan 0.000 0.508 28 W N 0.980 122.336 121.300 0.092 0.000 3.239 28 W HA 0.245 4.906 4.660 0.000 0.000 0.348 28 W C 1.557 177.934 176.519 -0.236 0.000 1.183 28 W CA -0.049 57.268 57.345 -0.047 0.000 1.819 28 W CB -0.512 28.793 29.460 -0.258 0.000 1.091 28 W HN 0.547 nan 8.180 nan 0.000 0.629 29 N N 0.851 119.642 118.700 0.151 0.000 2.550 29 N HA -0.143 4.597 4.740 0.000 0.000 0.186 29 N C 0.809 176.355 175.510 0.060 0.000 1.110 29 N CA 1.346 54.441 53.050 0.076 0.000 0.912 29 N CB -0.665 37.885 38.487 0.105 0.000 0.968 29 N HN 0.232 nan 8.380 nan 0.000 0.448 30 D N -0.021 120.457 120.400 0.129 0.000 2.289 30 D HA -0.114 4.526 4.640 0.000 0.000 0.207 30 D C 1.560 177.987 176.300 0.212 0.000 0.966 30 D CA 0.306 54.403 54.000 0.162 0.000 0.868 30 D CB -0.651 40.268 40.800 0.198 0.000 0.943 30 D HN 0.643 nan 8.370 nan 0.000 0.514 31 W N 0.788 122.102 121.300 0.023 0.000 2.904 31 W HA 0.379 5.039 4.660 0.000 0.000 0.265 31 W C -0.027 176.478 176.519 -0.024 0.000 1.138 31 W CA -0.514 56.825 57.345 -0.011 0.000 1.455 31 W CB 0.073 29.492 29.460 -0.070 0.000 0.924 31 W HN -0.292 nan 8.180 nan 0.000 0.619 32 I N 3.333 123.473 120.570 -0.718 0.000 2.301 32 I HA 0.004 4.174 4.170 0.000 0.000 0.292 32 I C 1.677 177.644 176.117 -0.250 0.000 1.046 32 I CA -0.334 60.571 61.300 -0.658 0.000 1.282 32 I CB 1.802 39.060 38.000 -1.235 0.000 1.409 32 I HN -0.172 nan 8.210 nan 0.000 0.484 33 V N 5.176 125.030 119.914 -0.101 0.000 3.052 33 V HA 0.409 4.529 4.120 0.000 0.000 0.254 33 V C 0.715 176.813 176.094 0.006 0.000 1.100 33 V CA 1.090 63.376 62.300 -0.023 0.000 1.112 33 V CB 0.136 31.962 31.823 0.004 0.000 0.738 33 V HN 0.750 nan 8.190 nan 0.000 0.469 34 A N 0.511 123.332 122.820 0.001 0.000 2.594 34 A HA 0.796 5.116 4.320 0.000 0.000 0.296 34 A C -3.215 174.410 177.584 0.067 0.000 1.061 34 A CA -1.065 51.005 52.037 0.055 0.000 0.689 34 A CB 1.126 20.153 19.000 0.045 0.000 1.280 34 A HN 0.179 nan 8.150 nan 0.000 0.406 35 P HA 0.379 nan 4.420 nan 0.000 0.279 35 P C -2.228 175.226 177.300 0.257 0.000 1.282 35 P CA -1.181 62.020 63.100 0.168 0.000 0.788 35 P CB 0.188 31.979 31.700 0.152 0.000 1.139 36 P HA 0.089 nan 4.420 nan 0.000 0.226 36 P C 0.529 177.824 177.300 -0.010 0.000 1.153 36 P CA 1.179 64.377 63.100 0.164 0.000 0.777 36 P CB -0.131 31.630 31.700 0.102 0.000 0.794 37 G N -1.777 106.902 108.800 -0.202 0.000 2.342 37 G HA2 0.496 4.456 3.960 0.000 0.000 0.297 37 G HA3 0.496 4.456 3.960 0.000 0.000 0.297 37 G C -2.257 172.355 174.900 -0.481 0.000 1.313 37 G CA -0.664 43.944 45.100 -0.820 0.000 0.830 37 G HN 0.036 nan 8.290 nan 0.000 0.506 38 Y N -1.959 117.649 120.300 -1.153 0.000 2.641 38 Y HA 0.734 5.284 4.550 0.000 0.000 0.333 38 Y C -1.219 174.226 175.900 -0.757 0.000 1.174 38 Y CA -1.653 56.080 58.100 -0.611 0.000 1.057 38 Y CB 0.529 38.846 38.460 -0.238 0.000 1.322 38 Y HN 0.657 nan 8.280 nan 0.000 0.457 39 H N 1.601 120.508 119.070 -0.271 0.000 2.864 39 H HA 0.631 5.187 4.556 0.000 0.000 0.281 39 H C 0.404 175.508 175.328 -0.373 0.000 1.093 39 H CA 0.494 56.291 56.048 -0.419 0.000 1.453 39 H CB 1.707 31.271 29.762 -0.331 0.000 1.462 39 H HN 0.886 nan 8.280 nan 0.000 0.480 40 A N 4.036 126.574 122.820 -0.471 0.000 1.973 40 A HA 0.218 4.538 4.320 0.000 0.000 0.210 40 A C 0.074 177.806 177.584 0.247 0.000 1.200 40 A CA -0.027 51.970 52.037 -0.067 0.000 0.707 40 A CB -0.140 18.722 19.000 -0.230 0.000 0.862 40 A HN 0.695 nan 8.150 nan 0.000 0.461 41 F N -3.393 116.618 119.950 0.102 0.000 2.183 41 F HA -0.105 4.422 4.527 0.000 0.000 0.318 41 F C -0.070 175.878 175.800 0.246 0.000 0.454 41 F CA 1.119 59.205 58.000 0.143 0.000 0.912 41 F CB -1.115 37.935 39.000 0.083 0.000 4.135 41 F HN 0.705 nan 8.300 nan 0.000 0.137 42 Y N -2.259 118.236 120.300 0.326 0.000 2.670 42 Y HA 0.758 5.308 4.550 0.000 0.000 0.334 42 Y C -1.167 174.900 175.900 0.277 0.000 1.185 42 Y CA -1.899 56.341 58.100 0.234 0.000 1.053 42 Y CB 1.182 39.730 38.460 0.147 0.000 1.298 42 Y HN 0.757 nan 8.280 nan 0.000 0.459 43 c N 2.043 120.832 118.600 0.315 0.000 2.355 43 c HA 0.775 5.345 4.570 0.000 0.000 0.332 43 c C -0.811 173.520 174.090 0.401 0.000 1.255 43 c CA -0.055 56.419 56.329 0.243 0.000 1.792 43 c CB -0.042 42.575 42.510 0.180 0.000 2.300 43 c HN 0.949 nan 8.230 nan 0.000 0.515 44 H N -0.201 119.024 119.070 0.258 0.000 3.094 44 H HA 0.663 5.219 4.556 0.000 0.000 0.346 44 H C -0.265 175.202 175.328 0.232 0.000 1.238 44 H CA 1.142 57.322 56.048 0.219 0.000 1.209 44 H CB 1.652 31.499 29.762 0.142 0.000 1.911 44 H HN 1.185 nan 8.280 nan 0.000 0.540 45 G N 2.198 110.836 108.800 -0.271 0.000 2.351 45 G HA2 0.075 4.035 3.960 0.000 0.000 0.353 45 G HA3 0.075 4.035 3.960 0.000 0.000 0.353 45 G C -1.303 173.530 174.900 -0.112 0.000 1.358 45 G CA -0.790 44.254 45.100 -0.093 0.000 0.995 45 G HN 0.695 nan 8.290 nan 0.000 0.611 46 E N -1.215 118.959 120.200 -0.044 0.000 2.383 46 E HA 0.386 4.736 4.350 0.000 0.000 0.264 46 E C -0.346 176.243 176.600 -0.019 0.000 1.050 46 E CA -0.269 56.113 56.400 -0.030 0.000 0.896 46 E CB 0.608 30.308 29.700 -0.001 0.000 0.982 46 E HN 0.492 nan 8.360 nan 0.000 0.424 47 c N 6.732 125.324 118.600 -0.014 0.000 2.248 47 c HA 0.404 4.974 4.570 0.000 0.000 0.320 47 c C -2.041 172.054 174.090 0.010 0.000 1.065 47 c CA -1.403 54.921 56.329 -0.010 0.000 1.558 47 c CB -0.559 41.950 42.510 -0.002 0.000 1.787 47 c HN 0.556 nan 8.230 nan 0.000 0.426 48 P HA 0.334 nan 4.420 nan 0.000 0.279 48 P C -0.830 176.507 177.300 0.061 0.000 1.276 48 P CA -0.493 62.629 63.100 0.037 0.000 0.801 48 P CB 0.950 32.660 31.700 0.015 0.000 1.127 49 F N 2.149 122.086 119.950 -0.021 0.000 2.408 49 F HA 0.473 5.000 4.527 0.000 0.000 0.344 49 F C -1.892 173.896 175.800 -0.020 0.000 1.112 49 F CA -1.966 56.020 58.000 -0.023 0.000 1.096 49 F CB 0.545 39.533 39.000 -0.020 0.000 1.129 49 F HN 0.199 nan 8.300 nan 0.000 0.486 50 P HA 0.329 nan 4.420 nan 0.000 0.281 50 P C -1.360 175.684 177.300 -0.426 0.000 1.264 50 P CA -0.596 61.819 63.100 -1.141 0.000 0.824 50 P CB 1.433 32.478 31.700 -1.091 0.000 1.092 51 L N 0.926 121.981 121.223 -0.280 0.000 2.315 51 L HA 0.422 4.762 4.340 0.000 0.000 0.283 51 L C 0.981 177.727 176.870 -0.206 0.000 1.089 51 L CA -0.613 54.116 54.840 -0.184 0.000 0.833 51 L CB 0.353 42.349 42.059 -0.105 0.000 1.170 51 L HN 0.468 nan 8.230 nan 0.000 0.442 52 A N 2.360 125.032 122.820 -0.246 0.000 2.296 52 A HA 0.058 4.379 4.320 0.000 0.000 0.264 52 A C 1.195 178.638 177.584 -0.234 0.000 1.097 52 A CA -0.316 51.577 52.037 -0.239 0.000 0.811 52 A CB 0.362 19.206 19.000 -0.260 0.000 1.072 52 A HN 0.857 nan 8.150 nan 0.000 0.495 53 D N 0.041 120.363 120.400 -0.130 0.000 2.116 53 D HA -0.257 4.383 4.640 0.000 0.000 0.193 53 D C 1.506 177.772 176.300 -0.056 0.000 0.998 53 D CA 2.107 56.069 54.000 -0.063 0.000 0.836 53 D CB -0.276 40.522 40.800 -0.003 0.000 0.951 53 D HN 0.824 nan 8.370 nan 0.000 0.449 54 H N 0.275 119.323 119.070 -0.037 0.000 2.560 54 H HA -0.052 4.504 4.556 0.000 0.000 0.283 54 H C 2.053 177.361 175.328 -0.034 0.000 1.028 54 H CA 0.347 56.373 56.048 -0.037 0.000 1.221 54 H CB -0.561 29.175 29.762 -0.042 0.000 1.363 54 H HN 0.272 nan 8.280 nan 0.000 0.594 55 L N 0.545 121.615 121.223 -0.256 0.000 2.591 55 L HA 0.007 4.347 4.340 0.000 0.000 0.228 55 L C -0.013 176.816 176.870 -0.068 0.000 1.133 55 L CA 0.297 55.043 54.840 -0.157 0.000 0.880 55 L CB -0.577 41.364 42.059 -0.197 0.000 1.033 55 L HN 0.232 nan 8.230 nan 0.000 0.450 56 N N -0.524 118.146 118.700 -0.051 0.000 2.716 56 N HA -0.175 4.565 4.740 0.000 0.000 0.250 56 N C -0.171 175.331 175.510 -0.014 0.000 1.033 56 N CA 0.272 53.310 53.050 -0.020 0.000 0.727 56 N CB -1.263 37.222 38.487 -0.004 0.000 0.950 56 N HN 0.219 nan 8.380 nan 0.000 0.541 57 S N -0.060 115.626 115.700 -0.023 0.000 2.603 57 S HA 0.359 4.830 4.470 0.000 0.000 0.268 57 S C 1.109 175.717 174.600 0.013 0.000 1.317 57 S CA -0.461 57.736 58.200 -0.005 0.000 1.012 57 S CB 0.971 64.163 63.200 -0.014 0.000 0.926 57 S HN 0.351 nan 8.310 nan 0.000 0.539 58 T N 0.685 115.260 114.554 0.035 0.000 2.849 58 T HA 0.252 4.602 4.350 0.000 0.000 0.284 58 T C 1.140 175.873 174.700 0.055 0.000 1.004 58 T CA -0.840 61.290 62.100 0.049 0.000 1.021 58 T CB 0.306 69.219 68.868 0.075 0.000 1.013 58 T HN 0.416 nan 8.240 nan 0.000 0.527 59 N N 0.524 119.256 118.700 0.054 0.000 2.091 59 N HA -0.211 4.529 4.740 0.000 0.000 0.193 59 N C 1.676 177.222 175.510 0.060 0.000 1.021 59 N CA 1.473 54.553 53.050 0.049 0.000 0.862 59 N CB -0.758 37.757 38.487 0.047 0.000 1.018 59 N HN 0.775 nan 8.380 nan 0.000 0.429 60 H N 0.590 119.669 119.070 0.014 0.000 2.353 60 H HA 0.018 4.575 4.556 0.000 0.000 0.300 60 H C 1.675 177.014 175.328 0.018 0.000 1.090 60 H CA 1.614 57.671 56.048 0.015 0.000 1.327 60 H CB 0.076 29.846 29.762 0.013 0.000 1.383 60 H HN 0.199 nan 8.280 nan 0.000 0.508 61 A N 1.021 123.917 122.820 0.127 0.000 1.930 61 A HA -0.076 4.244 4.320 0.000 0.000 0.217 61 A C 2.764 180.355 177.584 0.011 0.000 1.175 61 A CA 1.166 53.249 52.037 0.077 0.000 0.627 61 A CB -0.670 18.377 19.000 0.079 0.000 0.815 61 A HN 0.434 nan 8.150 nan 0.000 0.443 62 I N -0.615 119.962 120.570 0.012 0.000 2.202 62 I HA -0.204 3.966 4.170 0.000 0.000 0.242 62 I C 2.359 178.481 176.117 0.007 0.000 1.091 62 I CA 1.106 62.422 61.300 0.027 0.000 1.368 62 I CB -0.246 37.771 38.000 0.029 0.000 1.058 62 I HN 0.156 nan 8.210 nan 0.000 0.410 63 V N 0.379 120.258 119.914 -0.057 0.000 2.343 63 V HA -0.339 3.782 4.120 0.000 0.000 0.247 63 V C 2.443 178.457 176.094 -0.133 0.000 1.051 63 V CA 2.081 64.322 62.300 -0.098 0.000 1.036 63 V CB -0.723 31.017 31.823 -0.138 0.000 0.654 63 V HN 0.514 nan 8.190 nan 0.000 0.451 64 Q N -0.432 119.242 119.800 -0.209 0.000 2.124 64 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 64 Q C 2.248 178.216 176.000 -0.054 0.000 0.977 64 Q CA 2.184 57.894 55.803 -0.155 0.000 0.850 64 Q CB -0.172 28.477 28.738 -0.148 0.000 0.901 64 Q HN 0.658 nan 8.270 nan 0.000 0.429 65 T N 1.165 115.713 114.554 -0.011 0.000 2.746 65 T HA -0.139 4.211 4.350 0.000 0.000 0.267 65 T C 1.749 176.457 174.700 0.013 0.000 1.039 65 T CA 1.249 63.374 62.100 0.042 0.000 1.142 65 T CB -0.169 68.767 68.868 0.113 0.000 0.866 65 T HN 0.244 nan 8.240 nan 0.000 0.444 66 L N 0.531 121.747 121.223 -0.012 0.000 2.056 66 L HA -0.069 4.271 4.340 0.000 0.000 0.207 66 L C 2.637 179.443 176.870 -0.106 0.000 1.078 66 L CA 0.796 55.571 54.840 -0.108 0.000 0.749 66 L CB -0.550 41.453 42.059 -0.093 0.000 0.901 66 L HN 0.135 nan 8.230 nan 0.000 0.433 67 V N 0.213 120.082 119.914 -0.076 0.000 2.343 67 V HA -0.302 3.818 4.120 0.000 0.000 0.247 67 V C 2.222 178.283 176.094 -0.055 0.000 1.051 67 V CA 2.176 64.436 62.300 -0.066 0.000 1.036 67 V CB -0.780 31.006 31.823 -0.061 0.000 0.654 67 V HN 0.573 nan 8.190 nan 0.000 0.451 68 N N 0.878 119.552 118.700 -0.044 0.000 2.149 68 N HA -0.208 4.532 4.740 0.000 0.000 0.188 68 N C 1.952 177.437 175.510 -0.041 0.000 1.019 68 N CA 1.749 54.781 53.050 -0.029 0.000 0.857 68 N CB -0.255 38.225 38.487 -0.010 0.000 0.997 68 N HN 0.533 nan 8.380 nan 0.000 0.426 69 S N -1.014 114.645 115.700 -0.069 0.000 2.419 69 S HA -0.078 4.392 4.470 0.000 0.000 0.233 69 S C 1.856 176.403 174.600 -0.089 0.000 1.016 69 S CA 1.270 59.413 58.200 -0.096 0.000 0.974 69 S CB -0.537 62.549 63.200 -0.190 0.000 0.786 69 S HN 0.152 nan 8.310 nan 0.000 0.492 70 V N 1.580 121.444 119.914 -0.083 0.000 2.500 70 V HA 0.199 4.319 4.120 0.000 0.000 0.243 70 V C 0.860 176.927 176.094 -0.045 0.000 1.039 70 V CA 1.193 63.453 62.300 -0.066 0.000 1.053 70 V CB -0.795 30.988 31.823 -0.067 0.000 0.695 70 V HN 0.639 nan 8.190 nan 0.000 0.463 71 N N -0.194 118.483 118.700 -0.038 0.000 2.576 71 N HA 0.094 4.835 4.740 0.000 0.000 0.269 71 N C 0.716 176.215 175.510 -0.019 0.000 1.058 71 N CA 0.458 53.493 53.050 -0.025 0.000 0.860 71 N CB 1.713 40.187 38.487 -0.022 0.000 1.249 71 N HN 0.128 nan 8.380 nan 0.000 0.525 72 S N 2.650 118.341 115.700 -0.015 0.000 2.603 72 S HA -0.015 4.455 4.470 0.000 0.000 0.229 72 S C 1.123 175.721 174.600 -0.003 0.000 0.972 72 S CA 0.440 58.635 58.200 -0.009 0.000 0.935 72 S CB -0.168 63.028 63.200 -0.007 0.000 0.769 72 S HN 0.549 nan 8.310 nan 0.000 0.536 73 K N 0.457 120.855 120.400 -0.003 0.000 2.362 73 K HA 0.112 4.432 4.320 0.000 0.000 0.200 73 K C 0.050 176.653 176.600 0.004 0.000 1.046 73 K CA 0.438 56.726 56.287 0.001 0.000 0.952 73 K CB -0.129 32.372 32.500 0.001 0.000 0.753 73 K HN 0.423 nan 8.250 nan 0.000 0.466 74 I N 3.659 124.230 120.570 0.001 0.000 2.325 74 I HA 0.152 4.323 4.170 0.000 0.000 0.291 74 I C -2.120 174.002 176.117 0.008 0.000 1.019 74 I CA -3.192 58.111 61.300 0.006 0.000 1.302 74 I CB 0.510 38.508 38.000 -0.003 0.000 1.401 74 I HN -0.140 nan 8.210 nan 0.000 0.485 75 P HA 0.147 nan 4.420 nan 0.000 0.272 75 P C -0.331 176.982 177.300 0.021 0.000 1.240 75 P CA -0.448 62.664 63.100 0.020 0.000 0.791 75 P CB 0.951 32.667 31.700 0.027 0.000 0.978 76 K N 0.306 120.718 120.400 0.020 0.000 2.180 76 K HA 0.434 4.754 4.320 0.000 0.000 0.251 76 K C 0.642 177.261 176.600 0.031 0.000 1.014 76 K CA -0.535 55.766 56.287 0.023 0.000 0.913 76 K CB 0.180 32.692 32.500 0.020 0.000 1.008 76 K HN 0.505 nan 8.250 nan 0.000 0.490 77 A N 0.629 123.470 122.820 0.035 0.000 2.386 77 A HA 0.112 4.432 4.320 0.000 0.000 0.246 77 A C -0.304 177.298 177.584 0.029 0.000 1.089 77 A CA -0.366 51.698 52.037 0.045 0.000 0.790 77 A CB 0.364 19.392 19.000 0.046 0.000 1.042 77 A HN 0.761 nan 8.150 nan 0.000 0.497 78 C N 0.412 119.733 119.300 0.034 0.000 2.456 78 C HA 0.561 5.021 4.460 0.000 0.000 0.325 78 C C 0.389 175.394 174.990 0.025 0.000 1.217 78 C CA -0.733 58.300 59.018 0.024 0.000 1.687 78 C CB 0.266 28.029 27.740 0.037 0.000 2.270 78 C HN 0.942 nan 8.230 nan 0.000 0.499 79 c N 6.885 125.494 118.600 0.014 0.000 2.464 79 c HA 0.694 5.264 4.570 0.000 0.000 0.370 79 c C 0.136 174.269 174.090 0.071 0.000 1.267 79 c CA 0.109 56.456 56.329 0.030 0.000 1.781 79 c CB -1.911 40.607 42.510 0.012 0.000 2.431 79 c HN 0.836 nan 8.230 nan 0.000 0.556 80 V N 3.938 123.895 119.914 0.072 0.000 3.181 80 V HA 0.735 4.855 4.120 0.000 0.000 0.308 80 V C -2.949 173.195 176.094 0.083 0.000 1.214 80 V CA -2.515 59.840 62.300 0.092 0.000 1.053 80 V CB 1.497 33.366 31.823 0.078 0.000 1.069 80 V HN 0.560 nan 8.190 nan 0.000 0.441 81 P HA 0.271 nan 4.420 nan 0.000 0.267 81 P C 0.544 177.879 177.300 0.060 0.000 1.205 81 P CA 0.452 63.601 63.100 0.082 0.000 0.765 81 P CB 0.702 32.465 31.700 0.105 0.000 0.828 82 T N -0.885 113.695 114.554 0.042 0.000 3.010 82 T HA 0.194 4.544 4.350 0.000 0.000 0.257 82 T C 0.196 174.913 174.700 0.029 0.000 1.020 82 T CA -0.100 62.020 62.100 0.033 0.000 0.938 82 T CB 0.191 69.073 68.868 0.023 0.000 1.049 82 T HN 0.441 nan 8.240 nan 0.000 0.522 83 E N 0.538 120.756 120.200 0.030 0.000 2.304 83 E HA 0.613 4.963 4.350 0.000 0.000 0.277 83 E C -1.861 174.764 176.600 0.043 0.000 0.898 83 E CA -0.856 55.561 56.400 0.029 0.000 0.764 83 E CB 1.762 31.471 29.700 0.014 0.000 1.216 83 E HN 0.253 nan 8.360 nan 0.000 0.419 84 L N 2.232 123.489 121.223 0.056 0.000 2.354 84 L HA 0.619 4.959 4.340 0.000 0.000 0.264 84 L C -0.402 176.515 176.870 0.078 0.000 1.008 84 L CA -0.748 54.140 54.840 0.081 0.000 0.819 84 L CB 2.247 44.363 42.059 0.096 0.000 1.339 84 L HN 0.678 nan 8.230 nan 0.000 0.420 85 S N 0.282 116.042 115.700 0.100 0.000 2.671 85 S HA 0.931 5.401 4.470 0.000 0.000 0.299 85 S C -0.618 174.045 174.600 0.105 0.000 1.116 85 S CA -0.722 57.533 58.200 0.091 0.000 0.912 85 S CB 2.012 65.264 63.200 0.087 0.000 1.130 85 S HN 0.740 nan 8.310 nan 0.000 0.501 86 A N 0.672 123.545 122.820 0.089 0.000 2.294 86 A HA 0.870 5.190 4.320 0.000 0.000 0.330 86 A C -0.087 177.543 177.584 0.078 0.000 1.133 86 A CA -1.079 51.011 52.037 0.088 0.000 0.836 86 A CB 0.171 19.216 19.000 0.076 0.000 1.190 86 A HN 1.335 nan 8.150 nan 0.000 0.492 87 I N -1.968 118.638 120.570 0.060 0.000 2.785 87 I HA 0.697 4.867 4.170 0.000 0.000 0.302 87 I C -0.365 175.800 176.117 0.079 0.000 1.069 87 I CA -0.570 60.746 61.300 0.028 0.000 1.045 87 I CB 2.352 40.292 38.000 -0.101 0.000 1.236 87 I HN 0.349 nan 8.210 nan 0.000 0.429 88 S N 5.339 121.083 115.700 0.073 0.000 2.585 88 S HA 0.722 5.192 4.470 0.000 0.000 0.277 88 S C -0.325 174.332 174.600 0.096 0.000 1.241 88 S CA -0.668 57.597 58.200 0.109 0.000 1.041 88 S CB 1.067 64.312 63.200 0.075 0.000 0.987 88 S HN 0.549 nan 8.310 nan 0.000 0.512 89 M N 2.437 122.132 119.600 0.160 0.000 2.531 89 M HA 0.443 4.923 4.480 0.000 0.000 0.286 89 M C -1.756 174.620 176.300 0.126 0.000 1.232 89 M CA -0.876 54.478 55.300 0.091 0.000 0.877 89 M CB 1.700 34.268 32.600 -0.054 0.000 1.726 89 M HN 0.298 nan 8.290 nan 0.000 0.463 90 L N 3.094 124.348 121.223 0.051 0.000 2.272 90 L HA 0.566 4.906 4.340 0.000 0.000 0.289 90 L C -1.036 175.858 176.870 0.039 0.000 1.032 90 L CA -0.285 54.562 54.840 0.011 0.000 0.810 90 L CB 0.625 42.678 42.059 -0.010 0.000 1.205 90 L HN 0.594 nan 8.230 nan 0.000 0.422 91 Y N 2.927 123.232 120.300 0.008 0.000 2.602 91 Y HA 0.645 5.195 4.550 0.000 0.000 0.342 91 Y C -1.214 174.733 175.900 0.079 0.000 1.029 91 Y CA -1.528 56.587 58.100 0.025 0.000 1.080 91 Y CB 1.154 39.687 38.460 0.122 0.000 1.284 91 Y HN 0.265 nan 8.280 nan 0.000 0.485 92 L N 4.477 125.916 121.223 0.360 0.000 2.260 92 L HA 0.203 4.543 4.340 0.000 0.000 0.289 92 L C -0.337 176.759 176.870 0.377 0.000 1.057 92 L CA 0.081 55.066 54.840 0.242 0.000 0.811 92 L CB 0.491 42.670 42.059 0.200 0.000 1.184 92 L HN 0.982 nan 8.230 nan 0.000 0.429 93 D N 3.246 123.780 120.400 0.223 0.000 2.387 93 D HA -0.022 4.619 4.640 0.000 0.000 0.251 93 D C 0.634 177.011 176.300 0.129 0.000 1.141 93 D CA -0.415 53.746 54.000 0.268 0.000 0.987 93 D CB 0.804 41.714 40.800 0.183 0.000 1.116 93 D HN 0.644 nan 8.370 nan 0.000 0.491 94 E N -0.255 119.996 120.200 0.085 0.000 2.452 94 E HA -0.184 4.167 4.350 0.000 0.000 0.209 94 E C 0.143 176.757 176.600 0.023 0.000 1.228 94 E CA 0.649 57.065 56.400 0.025 0.000 0.968 94 E CB -0.521 29.178 29.700 -0.002 0.000 0.947 94 E HN 0.348 nan 8.360 nan 0.000 0.564 95 N N -0.034 118.687 118.700 0.034 0.000 1.938 95 N HA -0.005 4.735 4.740 0.000 0.000 0.225 95 N C -0.508 175.015 175.510 0.022 0.000 1.400 95 N CA 0.369 53.431 53.050 0.021 0.000 0.772 95 N CB 0.687 39.182 38.487 0.014 0.000 1.124 95 N HN 0.230 nan 8.380 nan 0.000 0.513 96 E N 0.348 120.569 120.200 0.034 0.000 4.217 96 E HA -0.149 4.201 4.350 0.000 0.000 0.365 96 E C -0.276 176.334 176.600 0.017 0.000 0.647 96 E CA 0.573 56.992 56.400 0.032 0.000 1.399 96 E CB -0.514 29.200 29.700 0.023 0.000 1.766 96 E HN 0.127 nan 8.360 nan 0.000 0.394 97 K N 1.464 121.867 120.400 0.005 0.000 2.276 97 K HA 0.287 4.608 4.320 0.000 0.000 0.283 97 K C -0.311 176.253 176.600 -0.060 0.000 1.044 97 K CA -0.116 56.156 56.287 -0.025 0.000 0.944 97 K CB 0.996 33.476 32.500 -0.033 0.000 1.012 97 K HN -0.090 nan 8.250 nan 0.000 0.472 98 V N 5.731 125.603 119.914 -0.070 0.000 2.408 98 V HA 0.176 4.296 4.120 0.000 0.000 0.267 98 V C 0.006 175.996 176.094 -0.172 0.000 1.047 98 V CA -0.542 61.694 62.300 -0.107 0.000 0.937 98 V CB 0.810 32.598 31.823 -0.059 0.000 0.999 98 V HN 0.577 nan 8.190 nan 0.000 0.472 99 V N 5.977 125.695 119.914 -0.326 0.000 2.876 99 V HA 0.749 4.869 4.120 0.000 0.000 0.312 99 V C -1.007 174.893 176.094 -0.322 0.000 1.085 99 V CA -0.992 61.099 62.300 -0.348 0.000 0.945 99 V CB 2.033 33.606 31.823 -0.416 0.000 1.017 99 V HN 0.670 nan 8.190 nan 0.000 0.428 100 L N 4.357 125.484 121.223 -0.159 0.000 2.292 100 L HA 0.704 5.045 4.340 0.000 0.000 0.284 100 L C -0.218 176.640 176.870 -0.019 0.000 1.065 100 L CA 0.239 55.043 54.840 -0.060 0.000 0.806 100 L CB 0.995 43.037 42.059 -0.029 0.000 1.175 100 L HN 1.001 nan 8.230 nan 0.000 0.431 101 K N 3.412 123.859 120.400 0.078 0.000 2.513 101 K HA 0.381 4.701 4.320 0.000 0.000 0.251 101 K C -1.240 175.403 176.600 0.071 0.000 0.939 101 K CA -0.706 55.618 56.287 0.060 0.000 0.793 101 K CB 1.265 33.848 32.500 0.138 0.000 1.241 101 K HN 0.621 nan 8.250 nan 0.000 0.431 102 N N 2.837 121.524 118.700 -0.023 0.000 2.408 102 N HA 0.164 4.905 4.740 0.000 0.000 0.257 102 N C -1.740 173.735 175.510 -0.058 0.000 1.064 102 N CA -0.036 53.026 53.050 0.020 0.000 0.952 102 N CB 0.326 38.816 38.487 0.007 0.000 1.093 102 N HN 0.367 nan 8.380 nan 0.000 0.490 103 Y N 2.424 122.726 120.300 0.003 0.000 2.385 103 Y HA 0.265 4.815 4.550 0.000 0.000 0.341 103 Y C 0.560 176.462 175.900 0.004 0.000 0.965 103 Y CA -0.632 57.466 58.100 -0.003 0.000 1.180 103 Y CB 0.802 39.243 38.460 -0.032 0.000 1.139 103 Y HN 0.332 nan 8.280 nan 0.000 0.502 104 Q N 2.087 121.953 119.800 0.109 0.000 2.417 104 Q HA 0.060 4.401 4.340 0.000 0.000 0.241 104 Q C 0.043 176.114 176.000 0.118 0.000 1.008 104 Q CA 0.079 55.936 55.803 0.091 0.000 0.901 104 Q CB 0.476 29.246 28.738 0.053 0.000 1.259 104 Q HN 0.719 nan 8.270 nan 0.000 0.489 105 D N 0.549 121.012 120.400 0.105 0.000 2.723 105 D HA -0.177 4.463 4.640 0.000 0.000 0.236 105 D C 0.426 176.815 176.300 0.148 0.000 1.138 105 D CA 0.544 54.612 54.000 0.115 0.000 0.676 105 D CB -0.356 40.505 40.800 0.101 0.000 1.069 105 D HN 0.447 nan 8.370 nan 0.000 0.430 106 M N -0.941 118.754 119.600 0.159 0.000 2.514 106 M HA 0.097 4.577 4.480 0.000 0.000 0.258 106 M C 0.627 177.115 176.300 0.313 0.000 1.159 106 M CA 0.605 56.023 55.300 0.197 0.000 1.116 106 M CB 0.850 33.488 32.600 0.063 0.000 1.333 106 M HN -0.136 nan 8.290 nan 0.000 0.487 107 V N 1.206 121.283 119.914 0.272 0.000 2.531 107 V HA 0.321 4.442 4.120 0.000 0.000 0.301 107 V C -0.134 176.114 176.094 0.256 0.000 1.034 107 V CA -1.032 61.472 62.300 0.341 0.000 0.865 107 V CB 2.499 34.532 31.823 0.350 0.000 0.995 107 V HN -0.134 nan 8.190 nan 0.000 0.424 108 V N 4.897 124.983 119.914 0.287 0.000 2.470 108 V HA 0.187 4.308 4.120 0.000 0.000 0.276 108 V C 1.069 177.152 176.094 -0.017 0.000 1.040 108 V CA 0.136 62.524 62.300 0.146 0.000 1.008 108 V CB 0.855 32.779 31.823 0.170 0.000 0.990 108 V HN 0.947 nan 8.190 nan 0.000 0.477 109 E N 3.271 123.454 120.200 -0.029 0.000 2.389 109 E HA 0.248 4.599 4.350 0.000 0.000 0.199 109 E C 0.834 177.366 176.600 -0.113 0.000 0.978 109 E CA 0.608 56.949 56.400 -0.099 0.000 0.912 109 E CB 1.339 31.018 29.700 -0.034 0.000 0.907 109 E HN 0.810 nan 8.360 nan 0.000 0.494 110 G N -0.076 108.686 108.800 -0.062 0.000 2.673 110 G HA2 0.441 4.401 3.960 0.000 0.000 0.292 110 G HA3 0.441 4.401 3.960 0.000 0.000 0.292 110 G C -1.161 173.731 174.900 -0.014 0.000 1.450 110 G CA -0.503 44.566 45.100 -0.051 0.000 0.837 110 G HN 0.050 nan 8.290 nan 0.000 0.505 111 c N -0.400 118.195 118.600 -0.008 0.000 2.614 111 c HA 1.082 5.653 4.570 0.000 0.000 0.320 111 c C 0.787 174.888 174.090 0.019 0.000 1.200 111 c CA 0.310 56.650 56.329 0.019 0.000 1.700 111 c CB 1.308 43.832 42.510 0.023 0.000 2.275 111 c HN 1.311 nan 8.230 nan 0.000 0.492 112 G N -0.147 108.666 108.800 0.023 0.000 2.663 112 G HA2 0.583 4.543 3.960 0.000 0.000 0.299 112 G HA3 0.583 4.543 3.960 0.000 0.000 0.299 112 G C -1.762 173.145 174.900 0.011 0.000 1.372 112 G CA -0.278 44.826 45.100 0.007 0.000 0.781 112 G HN 0.773 nan 8.290 nan 0.000 0.491 113 c N 1.011 119.610 118.600 -0.002 0.000 2.273 113 c HA 0.873 5.443 4.570 0.000 0.000 0.328 113 c C 0.271 174.376 174.090 0.026 0.000 1.275 113 c CA -0.767 55.567 56.329 0.008 0.000 1.704 113 c CB -0.047 42.457 42.510 -0.009 0.000 2.326 113 c HN 0.585 nan 8.230 nan 0.000 0.517 114 R N 0.000 120.525 120.500 0.041 0.000 2.786 114 R HA 0.000 4.340 4.340 0.000 0.000 0.208 114 R CA 0.000 56.134 56.100 0.057 0.000 0.921 114 R CB 0.000 30.326 30.300 0.043 0.000 0.687 114 R HN 0.000 nan 8.270 nan 0.000 0.535