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 1s5f_1_H DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.702 174.700 0.004 0.000 1.109 1 T CA 0.000 62.103 62.100 0.005 0.000 1.349 1 T CB 0.000 68.873 68.868 0.008 0.000 0.612 2 P HA 0.388 nan 4.420 nan 0.000 0.274 2 P C 0.273 177.575 177.300 0.003 0.000 1.231 2 P CA -0.444 62.659 63.100 0.005 0.000 0.790 2 P CB 0.900 32.607 31.700 0.012 0.000 0.951 3 Q N 0.726 120.526 119.800 -0.001 0.000 2.425 3 Q HA 0.057 4.397 4.340 -0.000 0.000 0.204 3 Q C 0.058 176.056 176.000 -0.004 0.000 0.933 3 Q CA 0.579 56.380 55.803 -0.002 0.000 0.939 3 Q CB 0.026 28.761 28.738 -0.004 0.000 1.044 3 Q HN 0.741 nan 8.270 nan 0.000 0.513 4 N N -2.250 116.447 118.700 -0.006 0.000 3.179 4 N HA 0.134 4.874 4.740 -0.000 0.000 0.250 4 N C 0.061 175.562 175.510 -0.015 0.000 1.507 4 N CA -0.639 52.404 53.050 -0.011 0.000 0.883 4 N CB 0.112 38.592 38.487 -0.012 0.000 1.435 4 N HN -0.128 nan 8.380 nan 0.000 0.532 5 I N -0.406 120.149 120.570 -0.024 0.000 2.315 5 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 5 I C 1.163 177.257 176.117 -0.039 0.000 1.117 5 I CA 1.503 62.780 61.300 -0.038 0.000 1.404 5 I CB -0.157 37.812 38.000 -0.051 0.000 1.071 5 I HN 0.719 nan 8.210 nan 0.000 0.419 6 T N 0.764 115.299 114.554 -0.031 0.000 2.684 6 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 6 T C 1.434 176.123 174.700 -0.019 0.000 1.036 6 T CA 1.881 63.964 62.100 -0.027 0.000 1.148 6 T CB -0.367 68.489 68.868 -0.022 0.000 0.863 6 T HN 0.407 nan 8.240 nan 0.000 0.436 7 D N 0.803 121.196 120.400 -0.012 0.000 2.178 7 D HA 0.008 4.648 4.640 -0.000 0.000 0.202 7 D C 2.057 178.363 176.300 0.010 0.000 0.974 7 D CA 0.372 54.369 54.000 -0.005 0.000 0.841 7 D CB -0.479 40.318 40.800 -0.005 0.000 0.953 7 D HN 0.256 nan 8.370 nan 0.000 0.478 8 L N 0.165 121.398 121.223 0.016 0.000 2.012 8 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 8 L C 2.395 179.331 176.870 0.110 0.000 1.073 8 L CA 1.282 56.159 54.840 0.061 0.000 0.748 8 L CB -0.198 41.874 42.059 0.022 0.000 0.891 8 L HN 0.077 nan 8.230 nan 0.000 0.431 9 c N -0.381 118.229 118.600 0.016 0.000 2.422 9 c HA -0.123 4.447 4.570 -0.000 0.000 0.279 9 c C 2.966 177.082 174.090 0.043 0.000 1.305 9 c CA 0.772 57.095 56.329 -0.010 0.000 1.757 9 c CB -1.084 41.382 42.510 -0.073 0.000 1.962 9 c HN 0.693 nan 8.230 nan 0.000 0.499 10 A N -0.418 122.414 122.820 0.021 0.000 2.119 10 A HA -0.101 4.218 4.320 -0.000 0.000 0.217 10 A C 1.844 179.404 177.584 -0.040 0.000 1.153 10 A CA 1.169 53.205 52.037 -0.002 0.000 0.692 10 A CB -0.442 18.552 19.000 -0.010 0.000 0.799 10 A HN 0.748 nan 8.150 nan 0.000 0.458 11 E N -1.776 118.393 120.200 -0.051 0.000 2.482 11 E HA 0.022 4.372 4.350 -0.000 0.000 0.196 11 E C -0.745 175.546 176.600 -0.514 0.000 1.047 11 E CA 0.227 56.473 56.400 -0.256 0.000 0.869 11 E CB 0.034 29.556 29.700 -0.297 0.000 0.836 11 E HN 0.751 nan 8.360 nan 0.000 0.520 12 Y N -0.632 119.593 120.300 -0.125 0.000 2.509 12 Y HA 0.315 4.865 4.550 -0.000 0.000 0.341 12 Y C 0.093 175.937 175.900 -0.094 0.000 1.038 12 Y CA -1.019 57.018 58.100 -0.105 0.000 1.089 12 Y CB 1.082 39.540 38.460 -0.002 0.000 1.241 12 Y HN -0.089 nan 8.280 nan 0.000 0.468 13 H N 0.398 119.622 119.070 0.256 0.000 2.551 13 H HA 0.221 4.777 4.556 -0.000 0.000 0.358 13 H C -0.144 175.336 175.328 0.253 0.000 1.151 13 H CA -0.192 55.969 56.048 0.188 0.000 1.374 13 H CB 0.382 30.231 29.762 0.146 0.000 1.473 13 H HN 0.716 nan 8.280 nan 0.000 0.574 14 N N -0.881 118.005 118.700 0.310 0.000 2.741 14 N HA -0.203 4.537 4.740 -0.000 0.000 0.250 14 N C -0.788 174.835 175.510 0.188 0.000 1.115 14 N CA 0.779 53.978 53.050 0.249 0.000 0.724 14 N CB -1.029 37.641 38.487 0.305 0.000 1.090 14 N HN 0.699 nan 8.380 nan 0.000 0.558 15 T N -2.023 112.570 114.554 0.065 0.000 2.950 15 T HA 0.669 5.019 4.350 -0.000 0.000 0.288 15 T C -0.417 174.249 174.700 -0.056 0.000 1.035 15 T CA -0.806 61.223 62.100 -0.118 0.000 1.028 15 T CB 2.601 71.316 68.868 -0.255 0.000 1.109 15 T HN 0.305 nan 8.240 nan 0.000 0.514 16 Q N 0.318 120.075 119.800 -0.071 0.000 2.479 16 Q HA 0.530 4.869 4.340 -0.000 0.000 0.276 16 Q C -1.626 174.400 176.000 0.043 0.000 0.989 16 Q CA -1.190 54.616 55.803 0.005 0.000 0.864 16 Q CB 1.228 29.998 28.738 0.054 0.000 1.444 16 Q HN 0.520 nan 8.270 nan 0.000 0.388 17 I N 1.862 122.453 120.570 0.035 0.000 2.532 17 I HA 0.284 4.454 4.170 -0.000 0.000 0.292 17 I C -0.041 176.163 176.117 0.145 0.000 1.014 17 I CA -0.167 61.161 61.300 0.046 0.000 1.340 17 I CB 0.782 38.775 38.000 -0.012 0.000 1.422 17 I HN 0.690 nan 8.210 nan 0.000 0.528 18 H N 3.671 122.688 119.070 -0.088 0.000 2.762 18 H HA 0.223 4.779 4.556 -0.000 0.000 0.310 18 H C -0.489 174.775 175.328 -0.106 0.000 1.004 18 H CA -0.514 55.497 56.048 -0.061 0.000 1.267 18 H CB 1.468 31.212 29.762 -0.030 0.000 1.437 18 H HN 0.435 nan 8.280 nan 0.000 0.498 19 T N 5.261 119.813 114.554 -0.002 0.000 2.743 19 T HA 0.076 4.426 4.350 -0.000 0.000 0.290 19 T C 1.487 176.152 174.700 -0.058 0.000 0.908 19 T CA -0.043 62.035 62.100 -0.036 0.000 1.092 19 T CB 0.281 69.128 68.868 -0.035 0.000 0.882 19 T HN 0.420 nan 8.240 nan 0.000 0.531 20 L N 2.662 123.820 121.223 -0.109 0.000 2.349 20 L HA 0.251 4.591 4.340 -0.000 0.000 0.200 20 L C 1.151 177.965 176.870 -0.093 0.000 1.064 20 L CA -0.130 54.605 54.840 -0.175 0.000 0.821 20 L CB -0.161 41.632 42.059 -0.443 0.000 1.027 20 L HN 0.516 nan 8.230 nan 0.000 0.476 21 N N 1.500 120.167 118.700 -0.056 0.000 2.727 21 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 21 N C -0.701 174.828 175.510 0.030 0.000 1.048 21 N CA 1.105 54.152 53.050 -0.006 0.000 0.714 21 N CB -1.017 37.467 38.487 -0.006 0.000 0.959 21 N HN 0.414 nan 8.380 nan 0.000 0.544 22 D N -0.263 120.177 120.400 0.067 0.000 2.602 22 D HA 0.284 4.924 4.640 -0.000 0.000 0.236 22 D C -0.616 175.854 176.300 0.284 0.000 1.209 22 D CA -0.681 53.413 54.000 0.157 0.000 0.831 22 D CB 1.184 42.086 40.800 0.171 0.000 1.478 22 D HN 0.176 nan 8.370 nan 0.000 0.438 23 K N 1.218 121.777 120.400 0.264 0.000 2.168 23 K HA 0.384 4.703 4.320 -0.000 0.000 0.258 23 K C 0.048 176.854 176.600 0.343 0.000 1.010 23 K CA -0.514 55.924 56.287 0.252 0.000 0.929 23 K CB 0.752 33.326 32.500 0.124 0.000 0.998 23 K HN 0.395 nan 8.250 nan 0.000 0.479 24 I N 3.105 123.789 120.570 0.190 0.000 2.587 24 I HA -0.082 4.088 4.170 -0.000 0.000 0.284 24 I C 0.982 177.197 176.117 0.163 0.000 1.134 24 I CA -0.139 61.121 61.300 -0.067 0.000 1.410 24 I CB 0.142 38.156 38.000 0.023 0.000 1.392 24 I HN 0.691 nan 8.210 nan 0.000 0.545 25 F N 5.607 125.528 119.950 -0.048 0.000 2.163 25 F HA -0.079 4.448 4.527 -0.000 0.000 0.297 25 F C 1.355 177.245 175.800 0.151 0.000 1.094 25 F CA 0.874 58.924 58.000 0.084 0.000 1.290 25 F CB 0.272 39.301 39.000 0.048 0.000 1.017 25 F HN 0.520 nan 8.300 nan 0.000 0.483 26 S N -1.462 114.256 115.700 0.030 0.000 2.536 26 S HA 0.385 4.854 4.470 -0.000 0.000 0.271 26 S C -1.508 172.901 174.600 -0.319 0.000 1.134 26 S CA -0.627 57.437 58.200 -0.227 0.000 0.897 26 S CB 1.182 64.325 63.200 -0.095 0.000 1.094 26 S HN 0.225 nan 8.310 nan 0.000 0.473 27 Y N 1.738 121.587 120.300 -0.751 0.000 2.409 27 Y HA 0.688 5.238 4.550 -0.000 0.000 0.343 27 Y C -0.827 174.863 175.900 -0.350 0.000 0.973 27 Y CA -0.169 57.611 58.100 -0.534 0.000 1.064 27 Y CB 2.308 40.358 38.460 -0.682 0.000 1.207 27 Y HN 0.848 nan 8.280 nan 0.000 0.452 28 T N 6.224 120.243 114.554 -0.891 0.000 2.928 28 T HA 0.352 4.702 4.350 -0.000 0.000 0.296 28 T C -1.504 172.750 174.700 -0.744 0.000 1.000 28 T CA -0.879 60.857 62.100 -0.606 0.000 0.989 28 T CB 1.238 69.909 68.868 -0.328 0.000 1.005 28 T HN 0.722 nan 8.240 nan 0.000 0.442 29 E N 0.867 120.790 120.200 -0.463 0.000 2.343 29 E HA 0.755 5.104 4.350 -0.000 0.000 0.270 29 E C -1.034 175.490 176.600 -0.125 0.000 0.895 29 E CA -1.011 55.225 56.400 -0.273 0.000 0.767 29 E CB 2.016 31.638 29.700 -0.130 0.000 1.248 29 E HN 0.419 nan 8.360 nan 0.000 0.440 30 S N 2.607 118.255 115.700 -0.086 0.000 2.526 30 S HA 0.340 4.810 4.470 -0.000 0.000 0.293 30 S C 0.046 174.630 174.600 -0.027 0.000 1.092 30 S CA -0.968 57.201 58.200 -0.052 0.000 0.980 30 S CB 1.257 64.424 63.200 -0.054 0.000 1.048 30 S HN 0.793 nan 8.310 nan 0.000 0.483 31 L N 2.892 124.105 121.223 -0.018 0.000 2.766 31 L HA 0.663 5.003 4.340 -0.000 0.000 0.242 31 L C 0.557 177.422 176.870 -0.009 0.000 1.136 31 L CA -0.402 54.433 54.840 -0.009 0.000 0.933 31 L CB -0.400 41.658 42.059 -0.003 0.000 1.241 31 L HN 0.719 nan 8.230 nan 0.000 0.522 32 A N 0.991 123.803 122.820 -0.013 0.000 2.483 32 A HA 0.455 4.775 4.320 -0.000 0.000 0.238 32 A C 0.895 178.475 177.584 -0.008 0.000 1.070 32 A CA 0.450 52.481 52.037 -0.011 0.000 0.770 32 A CB -0.087 18.904 19.000 -0.014 0.000 1.008 32 A HN 0.479 nan 8.150 nan 0.000 0.497 33 G N 0.546 109.342 108.800 -0.006 0.000 2.432 33 G HA2 0.403 4.363 3.960 -0.000 0.000 0.239 33 G HA3 0.403 4.363 3.960 -0.000 0.000 0.239 33 G C 0.465 175.363 174.900 -0.003 0.000 1.291 33 G CA 0.064 45.162 45.100 -0.003 0.000 0.863 33 G HN 0.969 nan 8.290 nan 0.000 0.560 34 K N 0.124 120.524 120.400 -0.001 0.000 3.349 34 K HA -0.168 4.152 4.320 -0.000 0.000 0.310 34 K C 0.510 177.110 176.600 0.000 0.000 1.267 34 K CA 1.139 57.427 56.287 0.001 0.000 0.920 34 K CB -0.926 31.574 32.500 -0.001 0.000 1.240 34 K HN 0.589 nan 8.250 nan 0.000 0.453 35 R N 0.725 121.223 120.500 -0.003 0.000 2.648 35 R HA 0.124 4.464 4.340 -0.000 0.000 0.341 35 R C -0.802 175.492 176.300 -0.011 0.000 1.154 35 R CA -0.234 55.862 56.100 -0.007 0.000 1.228 35 R CB 0.493 30.785 30.300 -0.014 0.000 1.311 35 R HN 0.148 nan 8.270 nan 0.000 0.659 36 E N 2.361 122.559 120.200 -0.004 0.000 1.932 36 E HA 0.227 4.577 4.350 -0.000 0.000 0.259 36 E C 0.411 177.007 176.600 -0.006 0.000 1.099 36 E CA 0.045 56.442 56.400 -0.006 0.000 0.970 36 E CB 0.497 30.197 29.700 0.000 0.000 1.143 36 E HN 0.296 nan 8.360 nan 0.000 0.441 37 M N -0.908 118.680 119.600 -0.019 0.000 2.683 37 M HA 0.858 5.338 4.480 -0.000 0.000 0.274 37 M C -1.553 174.709 176.300 -0.064 0.000 1.272 37 M CA -1.232 54.054 55.300 -0.022 0.000 0.833 37 M CB 1.905 34.497 32.600 -0.014 0.000 1.708 37 M HN 0.117 nan 8.290 nan 0.000 0.463 38 A N 1.769 124.549 122.820 -0.067 0.000 2.355 38 A HA 0.918 5.238 4.320 -0.000 0.000 0.324 38 A C -1.197 176.303 177.584 -0.139 0.000 1.117 38 A CA -0.822 51.112 52.037 -0.171 0.000 0.785 38 A CB 1.213 20.152 19.000 -0.101 0.000 1.254 38 A HN 0.835 nan 8.150 nan 0.000 0.453 39 I N 2.789 123.216 120.570 -0.237 0.000 2.447 39 I HA 0.381 4.551 4.170 -0.000 0.000 0.287 39 I C -0.619 175.397 176.117 -0.169 0.000 1.023 39 I CA -0.404 60.813 61.300 -0.137 0.000 1.083 39 I CB 1.674 39.601 38.000 -0.123 0.000 1.245 39 I HN 0.677 nan 8.210 nan 0.000 0.434 40 I N 2.094 122.640 120.570 -0.039 0.000 2.525 40 I HA 0.736 4.906 4.170 -0.000 0.000 0.301 40 I C -0.126 175.960 176.117 -0.052 0.000 0.992 40 I CA -0.217 61.052 61.300 -0.051 0.000 1.162 40 I CB 2.005 40.010 38.000 0.008 0.000 1.332 40 I HN 0.395 nan 8.210 nan 0.000 0.458 41 T N 3.712 118.188 114.554 -0.128 0.000 2.926 41 T HA 0.726 5.075 4.350 -0.000 0.000 0.289 41 T C -1.022 173.534 174.700 -0.239 0.000 1.054 41 T CA -0.358 61.701 62.100 -0.068 0.000 1.015 41 T CB 0.944 69.834 68.868 0.037 0.000 1.167 41 T HN 0.454 nan 8.240 nan 0.000 0.526 42 F N -0.293 119.750 119.950 0.154 0.000 2.654 42 F HA 0.585 5.111 4.527 -0.000 0.000 0.334 42 F C 1.568 177.354 175.800 -0.024 0.000 1.078 42 F CA -0.815 57.283 58.000 0.164 0.000 0.986 42 F CB 0.917 40.019 39.000 0.169 0.000 1.362 42 F HN 0.631 nan 8.300 nan 0.000 0.498 43 K N 0.174 120.664 120.400 0.149 0.000 2.148 43 K HA -0.153 4.167 4.320 -0.000 0.000 0.204 43 K C 1.015 177.547 176.600 -0.113 0.000 1.050 43 K CA 1.903 58.081 56.287 -0.183 0.000 0.942 43 K CB -1.676 30.798 32.500 -0.044 0.000 0.724 43 K HN 0.812 nan 8.250 nan 0.000 0.446 44 N N -1.344 117.370 118.700 0.023 0.000 2.609 44 N HA 0.094 4.834 4.740 -0.000 0.000 0.190 44 N C 1.346 176.850 175.510 -0.010 0.000 1.157 44 N CA 0.650 53.704 53.050 0.007 0.000 0.918 44 N CB 0.109 38.614 38.487 0.030 0.000 0.978 44 N HN 0.483 nan 8.380 nan 0.000 0.448 45 G N -0.261 108.528 108.800 -0.017 0.000 2.176 45 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.232 45 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.232 45 G C 0.187 175.057 174.900 -0.049 0.000 0.986 45 G CA -0.037 45.035 45.100 -0.046 0.000 0.643 45 G HN 0.729 nan 8.290 nan 0.000 0.522 46 A N 0.261 123.080 122.820 -0.001 0.000 2.477 46 A HA 0.645 4.965 4.320 -0.000 0.000 0.246 46 A C 0.537 177.937 177.584 -0.307 0.000 1.078 46 A CA 1.417 53.360 52.037 -0.156 0.000 0.770 46 A CB 0.400 19.396 19.000 -0.007 0.000 1.011 46 A HN 0.826 nan 8.150 nan 0.000 0.494 47 T N 2.367 116.533 114.554 -0.647 0.000 2.848 47 T HA 0.658 5.008 4.350 -0.000 0.000 0.285 47 T C -1.085 173.135 174.700 -0.800 0.000 0.995 47 T CA 0.040 61.831 62.100 -0.515 0.000 0.970 47 T CB 0.513 69.225 68.868 -0.258 0.000 0.976 47 T HN 0.386 nan 8.240 nan 0.000 0.441 48 F N 1.645 121.625 119.950 0.050 0.000 2.588 48 F HA 0.566 5.093 4.527 -0.000 0.000 0.310 48 F C 0.095 175.918 175.800 0.039 0.000 1.082 48 F CA -1.158 56.875 58.000 0.055 0.000 0.929 48 F CB 1.976 41.027 39.000 0.085 0.000 1.254 48 F HN 0.480 nan 8.300 nan 0.000 0.455 49 Q N 0.300 120.249 119.800 0.248 0.000 2.351 49 Q HA 0.836 5.176 4.340 -0.000 0.000 0.273 49 Q C -1.796 174.300 176.000 0.160 0.000 1.077 49 Q CA -1.153 54.737 55.803 0.145 0.000 0.843 49 Q CB 2.463 31.263 28.738 0.103 0.000 1.367 49 Q HN 0.436 nan 8.270 nan 0.000 0.449 50 V N 2.041 122.019 119.914 0.107 0.000 2.383 50 V HA 0.163 4.283 4.120 -0.000 0.000 0.275 50 V C 0.116 176.261 176.094 0.085 0.000 1.036 50 V CA -0.505 61.855 62.300 0.101 0.000 0.889 50 V CB 0.986 32.851 31.823 0.070 0.000 0.985 50 V HN 0.775 nan 8.190 nan 0.000 0.459 51 E N 2.455 122.723 120.200 0.115 0.000 2.418 51 E HA 0.143 4.493 4.350 -0.000 0.000 0.261 51 E C -0.421 176.231 176.600 0.086 0.000 1.070 51 E CA -0.355 56.116 56.400 0.118 0.000 0.931 51 E CB 1.093 30.907 29.700 0.191 0.000 0.954 51 E HN 0.463 nan 8.360 nan 0.000 0.439 52 V N 4.527 124.490 119.914 0.081 0.000 2.599 52 V HA 0.002 4.122 4.120 -0.000 0.000 0.300 52 V C -2.022 174.146 176.094 0.123 0.000 1.034 52 V CA -1.119 61.219 62.300 0.064 0.000 1.115 52 V CB 0.188 32.036 31.823 0.043 0.000 0.934 52 V HN 0.590 nan 8.190 nan 0.000 0.485 53 P HA 0.261 nan 4.420 nan 0.000 0.262 53 P C 0.285 177.683 177.300 0.164 0.000 1.199 53 P CA 0.709 63.870 63.100 0.102 0.000 0.763 53 P CB 0.482 32.186 31.700 0.008 0.000 0.790 54 G N 1.033 110.000 108.800 0.278 0.000 2.846 54 G HA2 0.340 4.299 3.960 -0.000 0.000 0.299 54 G HA3 0.340 4.299 3.960 -0.000 0.000 0.299 54 G C 0.627 175.540 174.900 0.021 0.000 1.242 54 G CA -0.142 45.009 45.100 0.085 0.000 0.800 54 G HN 0.294 nan 8.290 nan 0.000 0.538 55 S N -0.359 115.312 115.700 -0.049 0.000 2.561 55 S HA -0.102 4.367 4.470 -0.000 0.000 0.225 55 S C 1.821 176.341 174.600 -0.133 0.000 0.977 55 S CA 1.483 59.645 58.200 -0.063 0.000 0.926 55 S CB -0.088 63.083 63.200 -0.048 0.000 0.769 55 S HN 0.691 nan 8.310 nan 0.000 0.533 56 Q N 0.879 120.511 119.800 -0.280 0.000 2.378 56 Q HA -0.006 4.334 4.340 -0.000 0.000 0.205 56 Q C -0.390 175.345 176.000 -0.442 0.000 0.954 56 Q CA 0.753 56.312 55.803 -0.408 0.000 0.901 56 Q CB -0.608 27.795 28.738 -0.558 0.000 0.981 56 Q HN 0.782 nan 8.270 nan 0.000 0.483 57 H N 1.372 120.399 119.070 -0.072 0.000 2.458 57 H HA 0.448 5.004 4.556 -0.000 0.000 0.330 57 H C 0.314 175.630 175.328 -0.020 0.000 1.111 57 H CA -0.922 55.096 56.048 -0.050 0.000 1.245 57 H CB 1.467 31.205 29.762 -0.041 0.000 1.456 57 H HN 0.226 nan 8.280 nan 0.000 0.488 58 I N -0.933 119.708 120.570 0.118 0.000 3.021 58 I HA 0.149 4.319 4.170 -0.000 0.000 0.303 58 I C 0.371 176.533 176.117 0.075 0.000 1.044 58 I CA -0.604 60.742 61.300 0.077 0.000 1.266 58 I CB 0.942 38.983 38.000 0.067 0.000 1.447 58 I HN 0.499 nan 8.210 nan 0.000 0.593 59 D N 1.378 121.808 120.400 0.051 0.000 2.144 59 D HA -0.152 4.488 4.640 -0.000 0.000 0.199 59 D C 2.318 178.637 176.300 0.032 0.000 0.984 59 D CA 1.933 55.956 54.000 0.038 0.000 0.834 59 D CB -0.042 40.775 40.800 0.028 0.000 0.955 59 D HN 0.781 nan 8.370 nan 0.000 0.465 60 S N 0.111 115.834 115.700 0.038 0.000 2.474 60 S HA -0.131 4.339 4.470 -0.000 0.000 0.235 60 S C 1.731 176.350 174.600 0.031 0.000 0.997 60 S CA 0.607 58.828 58.200 0.035 0.000 0.949 60 S CB -0.242 62.983 63.200 0.042 0.000 0.766 60 S HN 0.295 nan 8.310 nan 0.000 0.517 61 Q N 0.902 120.723 119.800 0.036 0.000 2.311 61 Q HA 0.021 4.361 4.340 -0.000 0.000 0.203 61 Q C 2.638 178.613 176.000 -0.041 0.000 0.954 61 Q CA 1.226 57.035 55.803 0.010 0.000 0.885 61 Q CB -0.511 28.244 28.738 0.028 0.000 0.963 61 Q HN 0.856 nan 8.270 nan 0.000 0.471 62 K N 1.506 121.888 120.400 -0.030 0.000 2.032 62 K HA -0.207 4.112 4.320 -0.000 0.000 0.209 62 K C 2.131 178.710 176.600 -0.035 0.000 1.048 62 K CA 2.083 58.343 56.287 -0.046 0.000 0.927 62 K CB -1.449 31.041 32.500 -0.016 0.000 0.712 62 K HN 0.326 nan 8.250 nan 0.000 0.441 63 K N 0.375 120.766 120.400 -0.015 0.000 2.211 63 K HA 0.400 4.719 4.320 -0.000 0.000 0.203 63 K C 2.561 179.155 176.600 -0.009 0.000 1.050 63 K CA 1.572 57.854 56.287 -0.009 0.000 0.945 63 K CB -0.899 31.601 32.500 -0.000 0.000 0.732 63 K HN 0.773 nan 8.250 nan 0.000 0.451 64 A N 0.462 123.275 122.820 -0.012 0.000 2.016 64 A HA 0.177 4.497 4.320 -0.000 0.000 0.217 64 A C 2.350 179.923 177.584 -0.017 0.000 1.162 64 A CA 1.100 53.133 52.037 -0.007 0.000 0.662 64 A CB -0.209 18.794 19.000 0.004 0.000 0.812 64 A HN 0.462 nan 8.150 nan 0.000 0.450 65 I N -0.233 120.309 120.570 -0.047 0.000 2.202 65 I HA -0.185 3.984 4.170 -0.000 0.000 0.242 65 I C 2.337 178.440 176.117 -0.023 0.000 1.091 65 I CA 1.105 62.369 61.300 -0.060 0.000 1.368 65 I CB -0.233 37.679 38.000 -0.147 0.000 1.058 65 I HN 0.206 nan 8.210 nan 0.000 0.410 66 E N 0.599 120.786 120.200 -0.020 0.000 2.085 66 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 66 E C 2.125 178.730 176.600 0.009 0.000 0.994 66 E CA 1.124 57.523 56.400 -0.001 0.000 0.801 66 E CB -0.494 29.204 29.700 -0.003 0.000 0.743 66 E HN 0.434 nan 8.360 nan 0.000 0.453 67 R N 0.146 120.649 120.500 0.004 0.000 2.081 67 R HA -0.124 4.215 4.340 -0.000 0.000 0.235 67 R C 2.291 178.600 176.300 0.015 0.000 1.131 67 R CA 1.706 57.811 56.100 0.008 0.000 0.960 67 R CB -0.211 30.092 30.300 0.004 0.000 0.856 67 R HN 0.092 nan 8.270 nan 0.000 0.436 68 M N 1.164 120.775 119.600 0.019 0.000 2.175 68 M HA -0.088 4.392 4.480 -0.000 0.000 0.264 68 M C 1.523 177.857 176.300 0.057 0.000 1.063 68 M CA 1.756 57.075 55.300 0.031 0.000 1.119 68 M CB 0.073 32.691 32.600 0.031 0.000 1.377 68 M HN 0.032 nan 8.290 nan 0.000 0.415 69 K N -0.237 120.203 120.400 0.067 0.000 2.148 69 K HA -0.129 4.191 4.320 -0.000 0.000 0.204 69 K C 1.532 178.187 176.600 0.093 0.000 1.050 69 K CA 1.355 57.714 56.287 0.121 0.000 0.942 69 K CB -0.338 32.230 32.500 0.114 0.000 0.724 69 K HN 0.389 nan 8.250 nan 0.000 0.446 70 D N 0.423 120.847 120.400 0.040 0.000 2.117 70 D HA -0.105 4.534 4.640 -0.000 0.000 0.197 70 D C 1.849 178.138 176.300 -0.019 0.000 0.987 70 D CA 1.314 55.314 54.000 -0.000 0.000 0.829 70 D CB -0.334 40.466 40.800 -0.001 0.000 0.961 70 D HN 0.109 nan 8.370 nan 0.000 0.460 71 T N 1.226 115.782 114.554 0.004 0.000 2.746 71 T HA -0.053 4.296 4.350 -0.000 0.000 0.267 71 T C 2.203 176.907 174.700 0.008 0.000 1.039 71 T CA 0.523 62.626 62.100 0.004 0.000 1.142 71 T CB -0.197 68.680 68.868 0.015 0.000 0.866 71 T HN 0.121 nan 8.240 nan 0.000 0.444 72 L N 0.330 121.576 121.223 0.039 0.000 2.141 72 L HA -0.006 4.334 4.340 -0.000 0.000 0.209 72 L C 2.843 179.669 176.870 -0.073 0.000 1.094 72 L CA 1.084 55.970 54.840 0.078 0.000 0.763 72 L CB -0.433 41.754 42.059 0.213 0.000 0.908 72 L HN 0.167 nan 8.230 nan 0.000 0.437 73 R N 1.024 121.358 120.500 -0.276 0.000 2.061 73 R HA -0.165 4.175 4.340 -0.000 0.000 0.230 73 R C 2.327 178.464 176.300 -0.272 0.000 1.140 73 R CA 1.867 57.578 56.100 -0.648 0.000 0.940 73 R CB -0.207 29.743 30.300 -0.583 0.000 0.839 73 R HN 0.288 nan 8.270 nan 0.000 0.429 74 I N 0.455 120.938 120.570 -0.144 0.000 2.493 74 I HA -0.006 4.164 4.170 -0.000 0.000 0.254 74 I C 2.391 178.473 176.117 -0.059 0.000 1.160 74 I CA 1.287 62.536 61.300 -0.085 0.000 1.445 74 I CB -0.946 37.019 38.000 -0.059 0.000 1.086 74 I HN 0.113 nan 8.210 nan 0.000 0.433 75 A N 0.602 123.404 122.820 -0.030 0.000 1.883 75 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 75 A C 2.449 180.033 177.584 0.001 0.000 1.186 75 A CA 2.002 54.041 52.037 0.003 0.000 0.624 75 A CB -1.336 17.691 19.000 0.045 0.000 0.822 75 A HN 0.597 nan 8.150 nan 0.000 0.444 76 Y N -0.070 120.172 120.300 -0.097 0.000 2.181 76 Y HA -0.137 4.413 4.550 -0.000 0.000 0.288 76 Y C 1.839 177.683 175.900 -0.094 0.000 1.146 76 Y CA 1.600 59.645 58.100 -0.093 0.000 1.164 76 Y CB -0.217 38.172 38.460 -0.118 0.000 0.982 76 Y HN 0.176 nan 8.280 nan 0.000 0.515 77 L N 0.116 121.211 121.223 -0.214 0.000 2.217 77 L HA -0.097 4.243 4.340 -0.000 0.000 0.211 77 L C 2.357 179.083 176.870 -0.239 0.000 1.107 77 L CA 2.240 56.926 54.840 -0.256 0.000 0.783 77 L CB -1.628 40.378 42.059 -0.088 0.000 0.919 77 L HN 0.547 nan 8.230 nan 0.000 0.442 78 T N -4.696 109.754 114.554 -0.174 0.000 3.086 78 T HA 0.098 4.448 4.350 -0.000 0.000 0.250 78 T C 0.636 175.262 174.700 -0.124 0.000 1.074 78 T CA -0.034 61.993 62.100 -0.122 0.000 0.988 78 T CB -0.192 68.633 68.868 -0.072 0.000 0.988 78 T HN 0.406 nan 8.240 nan 0.000 0.530 79 E N 0.369 120.459 120.200 -0.182 0.000 2.586 79 E HA -0.184 4.165 4.350 -0.000 0.000 0.259 79 E C 0.257 176.833 176.600 -0.040 0.000 1.107 79 E CA 0.088 56.411 56.400 -0.127 0.000 0.754 79 E CB -2.242 27.394 29.700 -0.107 0.000 1.335 79 E HN 0.833 nan 8.360 nan 0.000 0.411 80 A N 1.595 124.400 122.820 -0.026 0.000 2.524 80 A HA 0.116 4.436 4.320 -0.000 0.000 0.250 80 A C 0.524 178.141 177.584 0.056 0.000 1.078 80 A CA 0.225 52.269 52.037 0.011 0.000 0.761 80 A CB 0.380 19.387 19.000 0.010 0.000 1.012 80 A HN 0.241 nan 8.150 nan 0.000 0.500 81 K N 2.662 123.094 120.400 0.054 0.000 2.402 81 K HA 0.256 4.576 4.320 -0.000 0.000 0.285 81 K C -0.028 176.621 176.600 0.082 0.000 1.054 81 K CA -0.124 56.210 56.287 0.078 0.000 1.001 81 K CB 0.216 32.747 32.500 0.052 0.000 0.946 81 K HN 0.694 nan 8.250 nan 0.000 0.473 82 V N 2.838 122.829 119.914 0.129 0.000 2.406 82 V HA 0.144 4.263 4.120 -0.000 0.000 0.272 82 V C 0.985 177.102 176.094 0.038 0.000 1.043 82 V CA -0.212 62.150 62.300 0.102 0.000 0.915 82 V CB 1.471 33.406 31.823 0.186 0.000 0.988 82 V HN 1.022 nan 8.190 nan 0.000 0.466 83 E N 4.734 124.941 120.200 0.010 0.000 2.008 83 E HA 0.010 4.360 4.350 -0.000 0.000 0.191 83 E C 0.453 177.028 176.600 -0.042 0.000 0.986 83 E CA 1.027 57.419 56.400 -0.014 0.000 0.807 83 E CB 0.307 30.000 29.700 -0.011 0.000 0.766 83 E HN 0.822 nan 8.360 nan 0.000 0.450 84 K N -0.353 120.018 120.400 -0.049 0.000 2.482 84 K HA 0.527 4.847 4.320 -0.000 0.000 0.257 84 K C -1.252 175.282 176.600 -0.110 0.000 0.969 84 K CA -0.632 55.611 56.287 -0.074 0.000 0.842 84 K CB 2.239 34.704 32.500 -0.057 0.000 1.359 84 K HN -0.012 nan 8.250 nan 0.000 0.441 85 L N 1.520 122.644 121.223 -0.165 0.000 2.404 85 L HA 0.357 4.697 4.340 -0.000 0.000 0.272 85 L C -0.863 175.863 176.870 -0.240 0.000 0.980 85 L CA -0.922 53.761 54.840 -0.261 0.000 0.836 85 L CB 1.863 43.609 42.059 -0.522 0.000 1.238 85 L HN 0.708 nan 8.230 nan 0.000 0.408 86 c N 5.342 123.806 118.600 -0.227 0.000 2.576 86 c HA 0.657 5.227 4.570 -0.000 0.000 0.401 86 c C 0.295 174.175 174.090 -0.351 0.000 1.314 86 c CA -0.300 55.874 56.329 -0.259 0.000 1.855 86 c CB -0.126 42.213 42.510 -0.285 0.000 2.537 86 c HN 0.596 nan 8.230 nan 0.000 0.578 87 V N 5.050 124.772 119.914 -0.319 0.000 3.049 87 V HA 0.649 4.769 4.120 -0.000 0.000 0.309 87 V C -0.998 174.946 176.094 -0.250 0.000 1.148 87 V CA -0.919 61.226 62.300 -0.258 0.000 0.990 87 V CB 1.676 33.443 31.823 -0.094 0.000 1.039 87 V HN 0.923 nan 8.190 nan 0.000 0.430 88 W N 3.791 125.080 121.300 -0.019 0.000 2.388 88 W HA 0.303 4.963 4.660 -0.000 0.000 0.308 88 W C 0.668 177.101 176.519 -0.144 0.000 1.263 88 W CA 0.021 57.343 57.345 -0.039 0.000 1.286 88 W CB 1.134 30.594 29.460 -0.000 0.000 1.294 88 W HN 1.041 nan 8.180 nan 0.000 0.493 89 N N 1.301 119.945 118.700 -0.093 0.000 2.370 89 N HA -0.159 4.580 4.740 -0.000 0.000 0.198 89 N C 0.392 175.849 175.510 -0.088 0.000 1.156 89 N CA 0.192 52.963 53.050 -0.465 0.000 0.839 89 N CB -0.423 37.820 38.487 -0.407 0.000 0.989 89 N HN 0.240 nan 8.380 nan 0.000 0.468 90 N N -0.117 118.630 118.700 0.077 0.000 2.279 90 N HA 0.064 4.804 4.740 -0.000 0.000 0.226 90 N C -0.588 174.985 175.510 0.105 0.000 1.126 90 N CA -0.096 53.009 53.050 0.093 0.000 0.846 90 N CB 0.356 38.894 38.487 0.084 0.000 1.050 90 N HN -0.016 nan 8.380 nan 0.000 0.502 91 K N -0.172 120.329 120.400 0.169 0.000 2.435 91 K HA 0.482 4.801 4.320 -0.000 0.000 0.251 91 K C -1.017 175.757 176.600 0.289 0.000 0.954 91 K CA -0.384 56.013 56.287 0.184 0.000 0.820 91 K CB 2.098 34.703 32.500 0.175 0.000 1.292 91 K HN -0.026 nan 8.250 nan 0.000 0.436 92 T N 3.270 117.930 114.554 0.176 0.000 2.890 92 T HA 0.352 4.702 4.350 -0.000 0.000 0.295 92 T C -2.278 172.460 174.700 0.062 0.000 0.993 92 T CA -1.229 60.944 62.100 0.122 0.000 0.979 92 T CB 1.501 70.416 68.868 0.079 0.000 0.967 92 T HN 0.370 nan 8.240 nan 0.000 0.441 93 P HA 0.227 nan 4.420 nan 0.000 0.272 93 P C -0.403 177.007 177.300 0.184 0.000 1.230 93 P CA -0.512 62.592 63.100 0.008 0.000 0.788 93 P CB 0.463 32.137 31.700 -0.043 0.000 0.949 94 H N -0.366 118.788 119.070 0.140 0.000 3.001 94 H HA 0.283 4.839 4.556 -0.000 0.000 0.334 94 H C 0.464 175.972 175.328 0.300 0.000 1.034 94 H CA -0.145 56.049 56.048 0.244 0.000 1.420 94 H CB -0.254 29.688 29.762 0.300 0.000 1.405 94 H HN 0.484 nan 8.280 nan 0.000 0.593 95 A N 4.434 127.508 122.820 0.424 0.000 2.301 95 A HA 0.424 4.744 4.320 -0.000 0.000 0.312 95 A C 0.288 178.087 177.584 0.357 0.000 1.182 95 A CA -0.728 51.539 52.037 0.384 0.000 0.826 95 A CB 0.242 19.477 19.000 0.390 0.000 1.134 95 A HN 0.696 nan 8.150 nan 0.000 0.501 96 I N 2.566 123.276 120.570 0.234 0.000 2.452 96 I HA 0.175 4.345 4.170 -0.000 0.000 0.287 96 I C 1.374 177.532 176.117 0.067 0.000 1.079 96 I CA 0.069 61.402 61.300 0.055 0.000 1.387 96 I CB 1.460 39.477 38.000 0.028 0.000 1.404 96 I HN 0.810 nan 8.210 nan 0.000 0.522 97 A N 5.588 128.254 122.820 -0.255 0.000 1.943 97 A HA 0.618 4.938 4.320 -0.000 0.000 0.213 97 A C 0.945 178.385 177.584 -0.240 0.000 1.181 97 A CA 0.962 52.734 52.037 -0.443 0.000 0.653 97 A CB 0.144 18.428 19.000 -1.193 0.000 0.833 97 A HN 0.751 nan 8.150 nan 0.000 0.451 98 A N -1.293 121.393 122.820 -0.223 0.000 2.604 98 A HA 0.656 4.976 4.320 -0.000 0.000 0.295 98 A C -1.162 176.349 177.584 -0.123 0.000 1.067 98 A CA -0.282 51.667 52.037 -0.145 0.000 0.683 98 A CB 0.660 19.568 19.000 -0.153 0.000 1.281 98 A HN 0.666 nan 8.150 nan 0.000 0.407 99 I N 1.024 121.549 120.570 -0.074 0.000 2.689 99 I HA 0.776 4.946 4.170 -0.000 0.000 0.299 99 I C -0.174 175.920 176.117 -0.038 0.000 1.059 99 I CA -0.321 60.947 61.300 -0.055 0.000 1.055 99 I CB 2.218 40.208 38.000 -0.016 0.000 1.243 99 I HN 0.936 nan 8.210 nan 0.000 0.425 100 S N 6.841 122.521 115.700 -0.032 0.000 2.536 100 S HA 0.735 5.205 4.470 -0.000 0.000 0.287 100 S C -0.989 173.608 174.600 -0.004 0.000 1.101 100 S CA -0.807 57.382 58.200 -0.019 0.000 0.950 100 S CB 1.905 65.089 63.200 -0.027 0.000 1.056 100 S HN 0.676 nan 8.310 nan 0.000 0.481 101 M N 2.503 122.105 119.600 0.002 0.000 2.326 101 M HA 0.816 5.296 4.480 -0.000 0.000 0.306 101 M C -0.631 175.674 176.300 0.007 0.000 1.054 101 M CA -0.010 55.298 55.300 0.013 0.000 0.922 101 M CB 2.134 34.744 32.600 0.017 0.000 1.632 101 M HN 1.174 nan 8.290 nan 0.000 0.436 102 A N 3.074 125.900 122.820 0.010 0.000 2.586 102 A HA 0.644 4.963 4.320 -0.000 0.000 0.290 102 A C -1.402 176.188 177.584 0.010 0.000 1.086 102 A CA -1.016 51.025 52.037 0.007 0.000 0.665 102 A CB 1.228 20.229 19.000 0.002 0.000 1.279 102 A HN 0.898 nan 8.150 nan 0.000 0.423 103 N N 0.000 118.704 118.700 0.007 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.055 53.050 0.009 0.000 0.885 103 N CB 0.000 38.490 38.487 0.006 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667