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 1f93_1_B DATA FIRST_RESID 5 DATA SEQUENCE AHRLSAEERD QLLPNLRAVG WNELEGRDAI FKQFHFKDFN RAFGFXTRVA DATA SEQUENCE LQAEKLDHHP EWFNVYNKVH ITLSTHECAG LSERDINLAS FIEQVAVS 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.637 177.584 0.088 0.000 1.274 5 A CA 0.000 52.054 52.037 0.029 0.000 0.836 5 A CB 0.000 19.031 19.000 0.052 0.000 0.831 6 H N 1.272 120.308 119.070 -0.058 0.000 2.895 6 H HA 0.739 5.295 4.556 -0.000 0.000 0.373 6 H C -0.659 174.640 175.328 -0.047 0.000 1.174 6 H CA -0.416 55.605 56.048 -0.046 0.000 1.144 6 H CB 1.180 30.919 29.762 -0.039 0.000 1.793 6 H HN 0.635 nan 8.280 nan 0.000 0.551 7 R N 2.708 123.004 120.500 -0.339 0.000 2.401 7 R HA 0.246 4.585 4.340 -0.000 0.000 0.299 7 R C 0.033 176.016 176.300 -0.527 0.000 1.064 7 R CA -0.446 55.446 56.100 -0.347 0.000 1.000 7 R CB 0.187 30.399 30.300 -0.147 0.000 0.973 7 R HN 0.567 nan 8.270 nan 0.000 0.438 8 L N 3.712 124.691 121.223 -0.406 0.000 2.506 8 L HA 0.024 4.364 4.340 -0.000 0.000 0.281 8 L C 0.751 177.545 176.870 -0.127 0.000 1.228 8 L CA 0.124 54.801 54.840 -0.271 0.000 0.850 8 L CB 0.578 42.545 42.059 -0.154 0.000 1.110 8 L HN 0.842 nan 8.230 nan 0.000 0.496 9 S N 1.344 117.018 115.700 -0.043 0.000 2.693 9 S HA 0.439 4.909 4.470 -0.000 0.000 0.276 9 S C 0.971 175.566 174.600 -0.008 0.000 1.192 9 S CA -0.291 57.906 58.200 -0.005 0.000 0.994 9 S CB 1.639 64.860 63.200 0.034 0.000 1.012 9 S HN 0.673 nan 8.310 nan 0.000 0.550 10 A N 0.578 123.397 122.820 -0.002 0.000 1.978 10 A HA 0.051 4.371 4.320 -0.000 0.000 0.220 10 A C 2.302 179.887 177.584 0.001 0.000 1.170 10 A CA 1.991 54.027 52.037 -0.001 0.000 0.636 10 A CB -1.903 17.098 19.000 0.001 0.000 0.810 10 A HN 1.152 nan 8.150 nan 0.000 0.448 11 E N 0.276 120.480 120.200 0.006 0.000 2.072 11 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 11 E C 1.769 178.372 176.600 0.006 0.000 0.985 11 E CA 1.396 57.800 56.400 0.007 0.000 0.801 11 E CB -0.729 28.978 29.700 0.011 0.000 0.750 11 E HN 0.853 nan 8.360 nan 0.000 0.452 12 E N -0.164 120.041 120.200 0.007 0.000 2.072 12 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 12 E C 2.512 179.106 176.600 -0.011 0.000 0.985 12 E CA 0.982 57.384 56.400 0.002 0.000 0.801 12 E CB -0.137 29.566 29.700 0.006 0.000 0.750 12 E HN 0.394 nan 8.360 nan 0.000 0.452 13 R N 0.958 121.449 120.500 -0.016 0.000 2.091 13 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 13 R C 2.202 178.498 176.300 -0.006 0.000 1.136 13 R CA 1.464 57.554 56.100 -0.016 0.000 0.959 13 R CB -0.239 30.053 30.300 -0.014 0.000 0.856 13 R HN 0.202 nan 8.270 nan 0.000 0.437 14 D N 0.008 120.408 120.400 -0.001 0.000 2.218 14 D HA -0.155 4.485 4.640 -0.000 0.000 0.204 14 D C 1.690 177.992 176.300 0.003 0.000 0.976 14 D CA 1.585 55.586 54.000 0.003 0.000 0.853 14 D CB 0.389 41.191 40.800 0.004 0.000 0.939 14 D HN 0.441 nan 8.370 nan 0.000 0.481 15 Q N -0.423 119.378 119.800 0.001 0.000 2.281 15 Q HA 0.261 4.601 4.340 -0.000 0.000 0.215 15 Q C 1.925 177.923 176.000 -0.003 0.000 0.867 15 Q CA -0.077 55.727 55.803 0.001 0.000 0.940 15 Q CB 0.206 28.946 28.738 0.002 0.000 1.111 15 Q HN 0.329 nan 8.270 nan 0.000 0.513 16 L N -1.227 119.990 121.223 -0.010 0.000 2.653 16 L HA 0.256 4.596 4.340 -0.000 0.000 0.230 16 L C 2.235 179.088 176.870 -0.027 0.000 1.055 16 L CA 0.237 55.064 54.840 -0.022 0.000 0.880 16 L CB 0.305 42.344 42.059 -0.034 0.000 1.195 16 L HN 0.256 nan 8.230 nan 0.000 0.492 17 L N 0.461 121.673 121.223 -0.018 0.000 2.109 17 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 17 L C -0.353 176.528 176.870 0.017 0.000 1.086 17 L CA 1.045 55.879 54.840 -0.010 0.000 0.760 17 L CB -1.444 40.617 42.059 0.003 0.000 0.910 17 L HN 0.150 nan 8.230 nan 0.000 0.437 18 P HA -0.186 nan 4.420 nan 0.000 0.215 18 P C 1.070 178.396 177.300 0.045 0.000 1.163 18 P CA 1.422 64.542 63.100 0.033 0.000 0.894 18 P CB -0.092 31.622 31.700 0.023 0.000 0.791 19 N N -0.864 117.856 118.700 0.035 0.000 2.205 19 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 19 N C 1.725 177.285 175.510 0.083 0.000 1.015 19 N CA 1.120 54.198 53.050 0.048 0.000 0.862 19 N CB -0.638 37.868 38.487 0.032 0.000 0.986 19 N HN 0.237 nan 8.380 nan 0.000 0.429 20 L N 0.702 121.967 121.223 0.069 0.000 2.131 20 L HA 0.013 4.353 4.340 -0.000 0.000 0.206 20 L C 2.444 179.490 176.870 0.294 0.000 1.087 20 L CA 0.640 55.565 54.840 0.143 0.000 0.767 20 L CB -0.223 41.761 42.059 -0.125 0.000 0.917 20 L HN 0.038 nan 8.230 nan 0.000 0.441 21 R N 0.326 120.936 120.500 0.183 0.000 2.096 21 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 21 R C 2.431 178.806 176.300 0.124 0.000 1.127 21 R CA 1.195 57.395 56.100 0.167 0.000 0.968 21 R CB -0.497 29.867 30.300 0.107 0.000 0.861 21 R HN 0.328 nan 8.270 nan 0.000 0.440 22 A N 1.236 124.119 122.820 0.105 0.000 1.948 22 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 22 A C 2.042 179.670 177.584 0.073 0.000 1.177 22 A CA 1.851 53.932 52.037 0.074 0.000 0.636 22 A CB -0.415 18.624 19.000 0.065 0.000 0.815 22 A HN 0.269 nan 8.150 nan 0.000 0.449 23 V N -4.414 115.571 119.914 0.119 0.000 3.249 23 V HA 0.617 4.737 4.120 -0.000 0.000 0.338 23 V C 1.075 177.170 176.094 0.002 0.000 1.363 23 V CA 0.634 62.985 62.300 0.086 0.000 1.205 23 V CB -0.784 31.129 31.823 0.150 0.000 1.164 23 V HN 1.450 nan 8.190 nan 0.000 0.458 24 G N -0.932 107.867 108.800 -0.002 0.000 2.238 24 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 24 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 24 G C -0.210 174.615 174.900 -0.124 0.000 0.996 24 G CA -0.205 44.819 45.100 -0.128 0.000 0.632 24 G HN 0.570 nan 8.290 nan 0.000 0.503 25 W N 2.029 123.319 121.300 -0.016 0.000 2.181 25 W HA 0.619 5.279 4.660 -0.000 0.000 0.335 25 W C 0.507 177.055 176.519 0.047 0.000 1.310 25 W CA 0.007 57.366 57.345 0.024 0.000 1.226 25 W CB 0.427 29.922 29.460 0.058 0.000 1.155 25 W HN 0.049 nan 8.180 nan 0.000 0.565 26 N N 1.596 120.492 118.700 0.326 0.000 2.284 26 N HA 0.227 4.967 4.740 -0.000 0.000 0.289 26 N C -1.224 174.433 175.510 0.246 0.000 1.179 26 N CA -0.965 52.222 53.050 0.228 0.000 0.774 26 N CB 1.870 40.454 38.487 0.162 0.000 1.548 26 N HN 0.438 nan 8.380 nan 0.000 0.473 27 E N 0.798 121.093 120.200 0.159 0.000 2.331 27 E HA 0.299 4.649 4.350 -0.000 0.000 0.272 27 E C -0.056 176.599 176.600 0.093 0.000 1.036 27 E CA -0.439 56.038 56.400 0.129 0.000 0.864 27 E CB 1.410 31.160 29.700 0.083 0.000 1.035 27 E HN 0.251 nan 8.360 nan 0.000 0.408 28 L N 2.785 124.056 121.223 0.081 0.000 2.426 28 L HA 0.036 4.376 4.340 -0.000 0.000 0.271 28 L C 0.008 176.882 176.870 0.007 0.000 1.169 28 L CA -0.070 54.781 54.840 0.017 0.000 0.836 28 L CB 0.358 42.423 42.059 0.009 0.000 1.112 28 L HN 0.478 nan 8.230 nan 0.000 0.465 29 E N 2.204 122.393 120.200 -0.018 0.000 1.893 29 E HA 0.380 4.730 4.350 -0.000 0.000 0.269 29 E C 0.684 177.276 176.600 -0.014 0.000 1.129 29 E CA 0.362 56.754 56.400 -0.013 0.000 0.904 29 E CB 0.562 30.249 29.700 -0.022 0.000 1.077 29 E HN 0.774 nan 8.360 nan 0.000 0.407 30 G N 2.746 111.544 108.800 -0.003 0.000 2.227 30 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.168 30 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.168 30 G C 0.157 175.060 174.900 0.006 0.000 1.006 30 G CA -0.406 44.693 45.100 -0.002 0.000 0.684 30 G HN 0.415 nan 8.290 nan 0.000 0.489 31 R N 0.260 120.768 120.500 0.013 0.000 2.604 31 R HA 0.405 4.745 4.340 -0.000 0.000 0.270 31 R C -2.059 174.262 176.300 0.036 0.000 1.052 31 R CA -0.718 55.398 56.100 0.026 0.000 0.902 31 R CB 1.312 31.629 30.300 0.029 0.000 1.233 31 R HN 0.023 nan 8.270 nan 0.000 0.455 32 D N 2.655 123.077 120.400 0.037 0.000 2.470 32 D HA 0.446 5.086 4.640 -0.000 0.000 0.226 32 D C -1.337 174.998 176.300 0.058 0.000 1.196 32 D CA 0.515 54.538 54.000 0.038 0.000 0.979 32 D CB 0.575 41.387 40.800 0.020 0.000 1.059 32 D HN 0.656 nan 8.370 nan 0.000 0.515 33 A N 2.930 125.798 122.820 0.080 0.000 2.601 33 A HA 0.605 4.925 4.320 -0.000 0.000 0.291 33 A C -0.852 176.833 177.584 0.168 0.000 1.075 33 A CA -0.888 51.221 52.037 0.119 0.000 0.671 33 A CB 0.784 19.868 19.000 0.140 0.000 1.277 33 A HN 0.439 nan 8.150 nan 0.000 0.417 34 I N -1.768 118.938 120.570 0.228 0.000 2.648 34 I HA 0.964 5.134 4.170 -0.000 0.000 0.304 34 I C -0.850 175.619 176.117 0.586 0.000 1.009 34 I CA -0.797 60.715 61.300 0.354 0.000 1.114 34 I CB 1.888 40.045 38.000 0.262 0.000 1.293 34 I HN 0.689 nan 8.210 nan 0.000 0.449 35 F N 3.844 124.052 119.950 0.429 0.000 2.626 35 F HA 0.729 5.256 4.527 -0.000 0.000 0.311 35 F C -1.224 174.589 175.800 0.022 0.000 1.088 35 F CA -0.579 57.591 58.000 0.283 0.000 0.949 35 F CB 1.970 41.050 39.000 0.133 0.000 1.322 35 F HN 0.740 nan 8.300 nan 0.000 0.461 36 K N 3.694 123.465 120.400 -1.049 0.000 2.600 36 K HA 0.224 4.544 4.320 -0.000 0.000 0.262 36 K C -2.022 173.906 176.600 -1.120 0.000 0.935 36 K CA -0.633 54.982 56.287 -1.119 0.000 0.866 36 K CB 1.785 33.309 32.500 -1.625 0.000 1.354 36 K HN 0.805 nan 8.250 nan 0.000 0.419 37 Q N 2.945 122.220 119.800 -0.876 0.000 2.243 37 Q HA 0.382 4.721 4.340 -0.000 0.000 0.252 37 Q C -1.023 174.625 176.000 -0.586 0.000 0.909 37 Q CA -0.378 55.122 55.803 -0.505 0.000 0.922 37 Q CB 1.085 29.603 28.738 -0.366 0.000 1.215 37 Q HN 0.324 nan 8.270 nan 0.000 0.427 38 F N 1.697 121.587 119.950 -0.100 0.000 2.546 38 F HA 0.342 4.869 4.527 -0.000 0.000 0.320 38 F C 0.165 175.843 175.800 -0.203 0.000 1.076 38 F CA -0.803 57.053 58.000 -0.241 0.000 0.928 38 F CB 1.526 40.360 39.000 -0.277 0.000 1.189 38 F HN 0.515 nan 8.300 nan 0.000 0.465 39 H N 0.957 119.714 119.070 -0.522 0.000 2.771 39 H HA 0.612 5.168 4.556 -0.000 0.000 0.361 39 H C -1.955 172.912 175.328 -0.767 0.000 1.108 39 H CA -1.561 54.243 56.048 -0.407 0.000 1.201 39 H CB 1.057 30.706 29.762 -0.188 0.000 1.681 39 H HN 0.460 nan 8.280 nan 0.000 0.534 40 F N 0.826 120.671 119.950 -0.174 0.000 2.740 40 F HA 0.382 4.909 4.527 -0.000 0.000 0.357 40 F C 1.919 177.603 175.800 -0.195 0.000 1.141 40 F CA -1.131 56.714 58.000 -0.258 0.000 1.044 40 F CB 1.416 40.276 39.000 -0.233 0.000 1.430 40 F HN 0.467 nan 8.300 nan 0.000 0.518 41 K N -0.517 119.917 120.400 0.058 0.000 2.002 41 K HA -0.115 4.205 4.320 -0.000 0.000 0.209 41 K C -0.645 175.945 176.600 -0.016 0.000 1.048 41 K CA 2.111 58.402 56.287 0.007 0.000 0.930 41 K CB -0.115 32.389 32.500 0.006 0.000 0.714 41 K HN 0.817 nan 8.250 nan 0.000 0.438 42 D N -3.675 116.672 120.400 -0.088 0.000 2.677 42 D HA -0.001 4.639 4.640 -0.000 0.000 0.298 42 D C 0.378 176.468 176.300 -0.351 0.000 1.250 42 D CA -0.735 53.102 54.000 -0.271 0.000 0.888 42 D CB -0.228 40.517 40.800 -0.092 0.000 1.397 42 D HN -0.095 nan 8.370 nan 0.000 0.461 43 F N 1.102 120.647 119.950 -0.675 0.000 2.095 43 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 43 F C 1.632 177.326 175.800 -0.176 0.000 1.104 43 F CA 1.872 59.635 58.000 -0.396 0.000 1.232 43 F CB -0.470 38.384 39.000 -0.244 0.000 0.987 43 F HN 0.269 nan 8.300 nan 0.000 0.475 44 N N 0.640 119.251 118.700 -0.149 0.000 2.036 44 N HA -0.212 4.528 4.740 -0.000 0.000 0.195 44 N C 1.962 177.324 175.510 -0.248 0.000 1.037 44 N CA 1.548 54.491 53.050 -0.178 0.000 0.855 44 N CB -0.499 37.963 38.487 -0.041 0.000 1.033 44 N HN 0.279 nan 8.380 nan 0.000 0.423 45 R N 1.092 121.454 120.500 -0.231 0.000 2.073 45 R HA 0.049 4.388 4.340 -0.000 0.000 0.234 45 R C 2.261 178.243 176.300 -0.529 0.000 1.134 45 R CA 1.105 57.036 56.100 -0.281 0.000 0.952 45 R CB -1.230 28.962 30.300 -0.181 0.000 0.850 45 R HN 0.268 nan 8.270 nan 0.000 0.433 46 A N 0.383 122.850 122.820 -0.588 0.000 1.892 46 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 46 A C 2.109 179.348 177.584 -0.576 0.000 1.188 46 A CA 1.504 53.107 52.037 -0.723 0.000 0.631 46 A CB -0.775 18.018 19.000 -0.346 0.000 0.822 46 A HN 0.304 nan 8.150 nan 0.000 0.447 47 F N 0.658 120.149 119.950 -0.764 0.000 2.407 47 F HA 0.113 4.639 4.527 -0.000 0.000 0.299 47 F C 2.279 177.828 175.800 -0.419 0.000 1.097 47 F CA 0.834 58.428 58.000 -0.677 0.000 1.422 47 F CB -0.305 38.138 39.000 -0.927 0.000 1.067 47 F HN 0.230 nan 8.300 nan 0.000 0.539 48 G N 0.029 108.661 108.800 -0.280 0.000 2.402 48 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 48 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 48 G C 0.835 175.595 174.900 -0.235 0.000 1.162 48 G CA 0.200 45.181 45.100 -0.198 0.000 0.777 48 G HN 0.279 nan 8.290 nan 0.000 0.539 52 R N 1.243 121.652 120.500 -0.151 0.000 2.083 52 R HA -0.015 4.325 4.340 -0.000 0.000 0.237 52 R C 2.241 178.534 176.300 -0.012 0.000 1.137 52 R CA 1.714 57.794 56.100 -0.034 0.000 0.951 52 R CB -0.768 29.540 30.300 0.013 0.000 0.851 52 R HN 0.214 nan 8.270 nan 0.000 0.434 53 V N 1.288 121.133 119.914 -0.115 0.000 2.392 53 V HA -0.270 3.849 4.120 -0.000 0.000 0.249 53 V C 2.496 178.485 176.094 -0.176 0.000 1.059 53 V CA 1.960 64.184 62.300 -0.127 0.000 1.051 53 V CB -0.799 30.864 31.823 -0.267 0.000 0.658 53 V HN 0.438 nan 8.190 nan 0.000 0.455 54 A N -0.199 122.586 122.820 -0.058 0.000 1.902 54 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 54 A C 2.220 179.743 177.584 -0.101 0.000 1.181 54 A CA 1.827 53.848 52.037 -0.026 0.000 0.623 54 A CB -0.536 18.511 19.000 0.078 0.000 0.818 54 A HN 0.505 nan 8.150 nan 0.000 0.443 55 L N -1.097 120.059 121.223 -0.111 0.000 2.083 55 L HA -0.237 4.103 4.340 -0.000 0.000 0.209 55 L C 2.855 179.588 176.870 -0.227 0.000 1.083 55 L CA 1.755 56.522 54.840 -0.122 0.000 0.752 55 L CB -0.395 41.616 42.059 -0.081 0.000 0.899 55 L HN 0.504 nan 8.230 nan 0.000 0.433 56 Q N 0.150 119.709 119.800 -0.401 0.000 2.123 56 Q HA -0.115 4.224 4.340 -0.000 0.000 0.199 56 Q C 2.169 177.896 176.000 -0.455 0.000 0.966 56 Q CA 1.697 57.119 55.803 -0.634 0.000 0.845 56 Q CB -0.170 27.687 28.738 -1.468 0.000 0.907 56 Q HN 0.410 nan 8.270 nan 0.000 0.439 57 A N 0.475 123.055 122.820 -0.399 0.000 1.978 57 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 57 A C 2.019 179.354 177.584 -0.414 0.000 1.170 57 A CA 1.725 53.502 52.037 -0.433 0.000 0.636 57 A CB -0.721 18.020 19.000 -0.432 0.000 0.810 57 A HN 0.641 nan 8.150 nan 0.000 0.448 58 E N 0.089 120.153 120.200 -0.228 0.000 2.047 58 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 58 E C 1.875 178.400 176.600 -0.125 0.000 0.987 58 E CA 1.383 57.719 56.400 -0.106 0.000 0.799 58 E CB -0.137 29.538 29.700 -0.041 0.000 0.752 58 E HN 0.625 nan 8.360 nan 0.000 0.449 59 K N 0.115 120.422 120.400 -0.157 0.000 2.147 59 K HA -0.102 4.218 4.320 -0.000 0.000 0.205 59 K C 2.103 178.623 176.600 -0.134 0.000 1.049 59 K CA 1.106 57.313 56.287 -0.133 0.000 0.936 59 K CB -0.021 32.387 32.500 -0.153 0.000 0.722 59 K HN 0.253 nan 8.250 nan 0.000 0.446 60 L N 0.062 121.177 121.223 -0.182 0.000 2.446 60 L HA 0.018 4.358 4.340 -0.000 0.000 0.219 60 L C 0.281 177.075 176.870 -0.126 0.000 1.116 60 L CA 0.092 54.842 54.840 -0.150 0.000 0.844 60 L CB -0.215 41.747 42.059 -0.162 0.000 0.970 60 L HN 0.243 nan 8.230 nan 0.000 0.457 61 D N -0.140 120.155 120.400 -0.176 0.000 2.870 61 D HA -0.282 4.358 4.640 -0.000 0.000 0.228 61 D C -0.090 176.124 176.300 -0.143 0.000 1.147 61 D CA 0.771 54.702 54.000 -0.116 0.000 0.757 61 D CB -1.134 39.662 40.800 -0.007 0.000 1.091 61 D HN 0.485 nan 8.370 nan 0.000 0.429 62 H N -0.522 118.232 119.070 -0.526 0.000 2.667 62 H HA 0.628 5.184 4.556 -0.000 0.000 0.353 62 H C -0.963 173.956 175.328 -0.683 0.000 1.072 62 H CA -0.592 55.218 56.048 -0.398 0.000 1.214 62 H CB 0.858 30.479 29.762 -0.234 0.000 1.600 62 H HN 0.191 nan 8.280 nan 0.000 0.527 63 H N 4.178 122.932 119.070 -0.526 0.000 2.622 63 H HA 0.393 4.949 4.556 -0.000 0.000 0.363 63 H C -2.242 172.728 175.328 -0.597 0.000 1.151 63 H CA -1.877 53.872 56.048 -0.498 0.000 1.184 63 H CB 1.337 30.905 29.762 -0.324 0.000 1.643 63 H HN 0.525 nan 8.280 nan 0.000 0.531 64 P HA 0.159 nan 4.420 nan 0.000 0.278 64 P C -0.747 176.312 177.300 -0.402 0.000 1.258 64 P CA -0.634 62.158 63.100 -0.514 0.000 0.811 64 P CB 1.411 32.677 31.700 -0.724 0.000 1.063 65 E N 1.194 121.334 120.200 -0.100 0.000 2.028 65 E HA 0.246 4.596 4.350 -0.000 0.000 0.266 65 E C -0.903 175.887 176.600 0.315 0.000 0.962 65 E CA -0.456 56.004 56.400 0.100 0.000 0.784 65 E CB 0.319 30.111 29.700 0.152 0.000 1.114 65 E HN 0.371 nan 8.360 nan 0.000 0.414 66 W N 3.409 124.831 121.300 0.203 0.000 2.761 66 W HA 0.587 5.247 4.660 -0.000 0.000 0.340 66 W C -1.598 175.111 176.519 0.315 0.000 1.072 66 W CA -2.267 55.232 57.345 0.256 0.000 1.215 66 W CB -0.189 29.384 29.460 0.188 0.000 1.420 66 W HN 0.253 nan 8.180 nan 0.000 0.519 67 F N 3.731 123.895 119.950 0.357 0.000 2.507 67 F HA 0.525 5.052 4.527 -0.000 0.000 0.325 67 F C -0.965 174.859 175.800 0.041 0.000 1.116 67 F CA -0.740 57.365 58.000 0.175 0.000 0.930 67 F CB 1.432 40.552 39.000 0.201 0.000 1.146 67 F HN 0.484 nan 8.300 nan 0.000 0.447 68 N N 4.542 122.877 118.700 -0.609 0.000 2.296 68 N HA 0.609 5.349 4.740 -0.000 0.000 0.294 68 N C -2.189 172.950 175.510 -0.618 0.000 1.033 68 N CA -0.498 52.258 53.050 -0.489 0.000 0.839 68 N CB 2.161 40.510 38.487 -0.230 0.000 1.395 68 N HN 0.359 nan 8.380 nan 0.000 0.479 69 V N 5.757 125.438 119.914 -0.387 0.000 2.398 69 V HA 0.334 4.454 4.120 -0.000 0.000 0.282 69 V C -0.152 176.006 176.094 0.106 0.000 1.014 69 V CA -0.464 61.723 62.300 -0.189 0.000 0.838 69 V CB -0.284 31.442 31.823 -0.161 0.000 1.018 69 V HN 0.893 nan 8.190 nan 0.000 0.432 70 Y N 4.893 125.209 120.300 0.026 0.000 2.800 70 Y HA -0.452 4.098 4.550 -0.000 0.000 0.472 70 Y C 1.742 177.799 175.900 0.261 0.000 1.131 70 Y CA 2.621 60.808 58.100 0.144 0.000 2.768 70 Y CB -0.705 37.790 38.460 0.057 0.000 1.151 70 Y HN 0.754 nan 8.280 nan 0.000 0.615 71 N N 1.994 120.678 118.700 -0.027 0.000 2.280 71 N HA 0.119 4.859 4.740 -0.000 0.000 0.192 71 N C -0.620 174.999 175.510 0.181 0.000 1.109 71 N CA 0.455 53.477 53.050 -0.045 0.000 0.855 71 N CB 0.147 38.578 38.487 -0.094 0.000 0.974 71 N HN 0.566 nan 8.380 nan 0.000 0.482 72 K N 0.423 120.919 120.400 0.160 0.000 2.138 72 K HA 0.567 4.887 4.320 -0.000 0.000 0.263 72 K C -0.977 175.686 176.600 0.105 0.000 0.965 72 K CA -0.771 55.608 56.287 0.154 0.000 0.868 72 K CB 2.788 35.344 32.500 0.093 0.000 1.083 72 K HN -0.198 nan 8.250 nan 0.000 0.443 73 V N 2.871 122.927 119.914 0.237 0.000 2.509 73 V HA 0.157 4.277 4.120 -0.000 0.000 0.289 73 V C -1.068 175.301 176.094 0.459 0.000 1.026 73 V CA -0.876 61.589 62.300 0.275 0.000 0.872 73 V CB 1.032 33.098 31.823 0.404 0.000 1.017 73 V HN 0.793 nan 8.190 nan 0.000 0.436 74 H N 5.104 124.367 119.070 0.322 0.000 2.552 74 H HA 0.641 5.197 4.556 -0.000 0.000 0.311 74 H C -0.643 174.844 175.328 0.264 0.000 1.071 74 H CA -0.578 55.589 56.048 0.197 0.000 1.307 74 H CB 1.770 31.753 29.762 0.369 0.000 1.416 74 H HN 0.484 nan 8.280 nan 0.000 0.464 75 I N 2.808 123.495 120.570 0.194 0.000 2.474 75 I HA 0.226 4.396 4.170 -0.000 0.000 0.294 75 I C -0.213 176.071 176.117 0.278 0.000 1.005 75 I CA -0.408 61.097 61.300 0.342 0.000 1.113 75 I CB 2.067 40.359 38.000 0.487 0.000 1.289 75 I HN 0.541 nan 8.210 nan 0.000 0.436 76 T N 6.850 121.652 114.554 0.413 0.000 2.841 76 T HA 0.629 4.979 4.350 -0.000 0.000 0.285 76 T C -0.496 174.387 174.700 0.306 0.000 0.991 76 T CA -0.507 61.872 62.100 0.464 0.000 0.966 76 T CB 1.259 70.410 68.868 0.471 0.000 0.962 76 T HN 0.256 nan 8.240 nan 0.000 0.438 77 L N 2.347 123.748 121.223 0.298 0.000 2.365 77 L HA 0.888 5.228 4.340 -0.000 0.000 0.273 77 L C 0.026 176.988 176.870 0.153 0.000 1.000 77 L CA -0.647 54.293 54.840 0.165 0.000 0.819 77 L CB 2.029 44.156 42.059 0.114 0.000 1.284 77 L HN 0.689 nan 8.230 nan 0.000 0.418 78 S N 0.574 116.361 115.700 0.146 0.000 2.611 78 S HA 0.496 4.966 4.470 -0.000 0.000 0.270 78 S C -1.357 173.371 174.600 0.214 0.000 1.131 78 S CA -0.475 57.813 58.200 0.148 0.000 0.826 78 S CB 2.080 65.355 63.200 0.125 0.000 1.095 78 S HN 0.517 nan 8.310 nan 0.000 0.461 79 T N 2.648 117.306 114.554 0.173 0.000 2.821 79 T HA 0.298 4.648 4.350 -0.000 0.000 0.307 79 T C 0.627 175.416 174.700 0.148 0.000 1.034 79 T CA -0.230 61.991 62.100 0.201 0.000 0.953 79 T CB 0.952 69.856 68.868 0.060 0.000 0.968 79 T HN 0.708 nan 8.240 nan 0.000 0.462 80 H N 3.175 122.297 119.070 0.086 0.000 2.353 80 H HA -0.091 4.465 4.556 -0.000 0.000 0.300 80 H C 1.699 177.051 175.328 0.041 0.000 1.090 80 H CA 1.968 58.048 56.048 0.054 0.000 1.327 80 H CB 0.350 30.142 29.762 0.050 0.000 1.383 80 H HN 0.617 nan 8.280 nan 0.000 0.508 81 E N -0.699 119.481 120.200 -0.033 0.000 2.171 81 E HA -0.159 4.191 4.350 -0.000 0.000 0.197 81 E C 1.897 178.431 176.600 -0.111 0.000 0.997 81 E CA 1.597 57.941 56.400 -0.094 0.000 0.810 81 E CB -0.154 29.545 29.700 -0.002 0.000 0.738 81 E HN 0.723 nan 8.360 nan 0.000 0.467 82 C N -2.152 117.103 119.300 -0.076 0.000 3.125 82 C HA 0.805 5.265 4.460 -0.000 0.000 0.284 82 C C 0.961 175.912 174.990 -0.066 0.000 1.386 82 C CA -0.740 58.238 59.018 -0.066 0.000 1.763 82 C CB -0.752 26.956 27.740 -0.052 0.000 2.377 82 C HN 0.292 nan 8.230 nan 0.000 0.620 83 A N -0.136 122.637 122.820 -0.078 0.000 2.610 83 A HA 0.346 4.666 4.320 -0.000 0.000 0.299 83 A C 0.917 178.495 177.584 -0.010 0.000 1.487 83 A CA 1.529 53.543 52.037 -0.038 0.000 0.743 83 A CB -1.568 17.405 19.000 -0.045 0.000 1.070 83 A HN 2.715 nan 8.150 nan 0.000 0.439 84 G N -1.890 106.912 108.800 0.004 0.000 2.343 84 G HA2 0.506 4.466 3.960 -0.000 0.000 0.289 84 G HA3 0.506 4.466 3.960 -0.000 0.000 0.289 84 G C -0.512 174.382 174.900 -0.010 0.000 1.295 84 G CA -0.541 44.560 45.100 0.001 0.000 0.869 84 G HN 1.087 nan 8.290 nan 0.000 0.522 85 L N 0.768 121.975 121.223 -0.027 0.000 2.473 85 L HA 0.572 4.912 4.340 -0.000 0.000 0.268 85 L C 1.113 177.913 176.870 -0.117 0.000 1.215 85 L CA 0.522 55.333 54.840 -0.049 0.000 0.823 85 L CB 1.114 43.144 42.059 -0.048 0.000 1.099 85 L HN 1.083 nan 8.230 nan 0.000 0.483 86 S N -1.158 114.457 115.700 -0.142 0.000 2.611 86 S HA 0.211 4.680 4.470 -0.000 0.000 0.268 86 S C 0.308 174.802 174.600 -0.177 0.000 1.156 86 S CA -0.870 57.209 58.200 -0.201 0.000 0.817 86 S CB 1.309 64.388 63.200 -0.201 0.000 1.122 86 S HN 0.593 nan 8.310 nan 0.000 0.466 87 E N 0.817 120.934 120.200 -0.138 0.000 2.147 87 E HA -0.261 4.089 4.350 -0.000 0.000 0.199 87 E C 2.588 179.095 176.600 -0.156 0.000 1.005 87 E CA 2.081 58.421 56.400 -0.101 0.000 0.810 87 E CB -0.594 29.084 29.700 -0.038 0.000 0.736 87 E HN 0.755 nan 8.360 nan 0.000 0.460 88 R N 1.662 122.004 120.500 -0.262 0.000 2.092 88 R HA -0.144 4.196 4.340 -0.000 0.000 0.231 88 R C 1.783 177.896 176.300 -0.312 0.000 1.119 88 R CA 1.790 57.645 56.100 -0.409 0.000 0.970 88 R CB -1.040 28.753 30.300 -0.844 0.000 0.864 88 R HN 0.192 nan 8.270 nan 0.000 0.440 89 D N 0.551 120.808 120.400 -0.239 0.000 2.117 89 D HA -0.065 4.575 4.640 -0.000 0.000 0.198 89 D C 1.987 178.211 176.300 -0.126 0.000 0.982 89 D CA 1.255 55.231 54.000 -0.040 0.000 0.828 89 D CB 0.026 40.818 40.800 -0.013 0.000 0.967 89 D HN 0.320 nan 8.370 nan 0.000 0.464 90 I N 1.798 122.280 120.570 -0.146 0.000 2.252 90 I HA -0.179 3.990 4.170 -0.000 0.000 0.245 90 I C 1.916 177.962 176.117 -0.118 0.000 1.102 90 I CA 0.847 62.051 61.300 -0.159 0.000 1.385 90 I CB -1.157 36.772 38.000 -0.118 0.000 1.064 90 I HN -0.052 nan 8.210 nan 0.000 0.414 91 N N 1.263 119.910 118.700 -0.088 0.000 2.025 91 N HA -0.189 4.551 4.740 -0.000 0.000 0.194 91 N C 1.903 177.406 175.510 -0.011 0.000 1.044 91 N CA 1.090 54.113 53.050 -0.046 0.000 0.851 91 N CB -0.783 37.666 38.487 -0.062 0.000 1.036 91 N HN 0.199 nan 8.380 nan 0.000 0.422 92 L N 1.118 122.327 121.223 -0.023 0.000 2.042 92 L HA -0.054 4.286 4.340 -0.000 0.000 0.210 92 L C 2.070 178.968 176.870 0.046 0.000 1.076 92 L CA 1.616 56.460 54.840 0.006 0.000 0.749 92 L CB -1.062 41.005 42.059 0.013 0.000 0.893 92 L HN 0.178 nan 8.230 nan 0.000 0.432 93 A N -1.578 121.189 122.820 -0.087 0.000 1.908 93 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 93 A C 2.397 179.996 177.584 0.026 0.000 1.181 93 A CA 2.086 54.001 52.037 -0.202 0.000 0.627 93 A CB -1.000 17.528 19.000 -0.787 0.000 0.818 93 A HN 0.530 nan 8.150 nan 0.000 0.445 94 S N -1.220 114.484 115.700 0.006 0.000 2.368 94 S HA -0.143 4.327 4.470 -0.000 0.000 0.225 94 S C 1.667 176.349 174.600 0.137 0.000 1.030 94 S CA 1.511 59.754 58.200 0.071 0.000 0.999 94 S CB -0.505 62.718 63.200 0.039 0.000 0.844 94 S HN 0.634 nan 8.310 nan 0.000 0.459 95 F N 2.119 122.083 119.950 0.023 0.000 2.186 95 F HA -0.008 4.519 4.527 -0.000 0.000 0.299 95 F C 1.818 177.659 175.800 0.069 0.000 1.090 95 F CA 0.966 58.982 58.000 0.026 0.000 1.307 95 F CB -0.329 38.660 39.000 -0.019 0.000 1.019 95 F HN 0.106 nan 8.300 nan 0.000 0.489 96 I N 0.176 120.949 120.570 0.339 0.000 2.264 96 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 96 I C 2.243 178.545 176.117 0.308 0.000 1.111 96 I CA 1.210 62.699 61.300 0.316 0.000 1.382 96 I CB -0.469 37.788 38.000 0.428 0.000 1.060 96 I HN 0.142 nan 8.210 nan 0.000 0.418 97 E N 0.593 120.985 120.200 0.321 0.000 2.106 97 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 97 E C 2.158 178.837 176.600 0.133 0.000 0.984 97 E CA 1.056 57.640 56.400 0.307 0.000 0.806 97 E CB -0.204 29.688 29.700 0.319 0.000 0.750 97 E HN 0.615 nan 8.360 nan 0.000 0.458 98 Q N 0.229 120.025 119.800 -0.007 0.000 2.084 98 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 98 Q C 2.342 178.271 176.000 -0.119 0.000 0.978 98 Q CA 1.396 57.131 55.803 -0.113 0.000 0.844 98 Q CB -0.042 28.527 28.738 -0.281 0.000 0.898 98 Q HN 0.103 nan 8.270 nan 0.000 0.426 99 V N 0.731 120.554 119.914 -0.151 0.000 2.379 99 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 99 V C 2.224 178.421 176.094 0.172 0.000 1.044 99 V CA 1.631 63.919 62.300 -0.020 0.000 1.036 99 V CB -0.906 30.916 31.823 -0.002 0.000 0.664 99 V HN 0.379 nan 8.190 nan 0.000 0.453 100 A N -0.133 122.840 122.820 0.255 0.000 1.902 100 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 100 A C 2.360 180.015 177.584 0.119 0.000 1.181 100 A CA 1.979 54.116 52.037 0.167 0.000 0.623 100 A CB -0.683 18.411 19.000 0.157 0.000 0.818 100 A HN 0.321 nan 8.150 nan 0.000 0.443 101 V N 0.101 120.078 119.914 0.106 0.000 2.626 101 V HA -0.095 4.025 4.120 -0.000 0.000 0.252 101 V C 1.831 177.949 176.094 0.040 0.000 1.067 101 V CA 1.422 63.761 62.300 0.064 0.000 1.081 101 V CB -0.703 31.156 31.823 0.059 0.000 0.686 101 V HN 0.586 nan 8.190 nan 0.000 0.468 102 S N 0.000 115.722 115.700 0.037 0.000 2.498 102 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 102 S CA 0.000 58.211 58.200 0.018 0.000 1.107 102 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 102 S HN 0.000 nan 8.310 nan 0.000 0.517