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 1pzj_1_E 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 0.003 0.000 1.109 1 T CA 0.000 62.103 62.100 0.005 0.000 1.349 1 T CB 0.000 68.874 68.868 0.009 0.000 0.612 2 P HA 0.305 nan 4.420 nan 0.000 0.269 2 P C 0.154 177.455 177.300 0.002 0.000 1.209 2 P CA -0.207 62.895 63.100 0.004 0.000 0.776 2 P CB 0.748 32.456 31.700 0.013 0.000 0.876 3 Q N 0.726 120.525 119.800 -0.002 0.000 2.392 3 Q HA 0.056 4.396 4.340 -0.000 0.000 0.203 3 Q C 0.061 176.058 176.000 -0.006 0.000 0.917 3 Q CA 0.496 56.296 55.803 -0.004 0.000 0.939 3 Q CB 0.138 28.872 28.738 -0.005 0.000 1.063 3 Q HN 0.712 nan 8.270 nan 0.000 0.516 4 N N -1.879 116.817 118.700 -0.008 0.000 2.927 4 N HA 0.127 4.867 4.740 -0.000 0.000 0.248 4 N C -0.048 175.451 175.510 -0.018 0.000 1.443 4 N CA -0.628 52.414 53.050 -0.014 0.000 0.870 4 N CB 0.211 38.689 38.487 -0.016 0.000 1.444 4 N HN -0.110 nan 8.380 nan 0.000 0.519 5 I N -0.422 120.131 120.570 -0.028 0.000 2.361 5 I HA -0.201 3.968 4.170 -0.000 0.000 0.251 5 I C 1.008 177.097 176.117 -0.047 0.000 1.133 5 I CA 1.530 62.805 61.300 -0.042 0.000 1.413 5 I CB -0.068 37.898 38.000 -0.056 0.000 1.073 5 I HN 0.729 nan 8.210 nan 0.000 0.424 6 T N 0.508 115.037 114.554 -0.041 0.000 2.737 6 T HA -0.146 4.204 4.350 -0.000 0.000 0.265 6 T C 1.430 176.113 174.700 -0.028 0.000 1.038 6 T CA 1.615 63.690 62.100 -0.043 0.000 1.144 6 T CB -0.265 68.579 68.868 -0.039 0.000 0.866 6 T HN 0.385 nan 8.240 nan 0.000 0.434 7 D N 1.004 121.393 120.400 -0.018 0.000 2.144 7 D HA 0.002 4.642 4.640 -0.000 0.000 0.200 7 D C 2.060 178.363 176.300 0.005 0.000 0.978 7 D CA 0.426 54.420 54.000 -0.010 0.000 0.833 7 D CB -0.496 40.298 40.800 -0.009 0.000 0.961 7 D HN 0.245 nan 8.370 nan 0.000 0.470 8 L N 0.199 121.431 121.223 0.014 0.000 2.012 8 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 8 L C 2.491 179.426 176.870 0.109 0.000 1.073 8 L CA 1.425 56.300 54.840 0.059 0.000 0.748 8 L CB -0.288 41.793 42.059 0.037 0.000 0.891 8 L HN 0.109 nan 8.230 nan 0.000 0.431 9 c N -0.029 118.585 118.600 0.023 0.000 2.413 9 c HA -0.162 4.407 4.570 -0.000 0.000 0.276 9 c C 3.003 177.132 174.090 0.066 0.000 1.248 9 c CA 0.882 57.205 56.329 -0.010 0.000 1.742 9 c CB -1.133 41.317 42.510 -0.099 0.000 2.017 9 c HN 0.695 nan 8.230 nan 0.000 0.481 10 A N -0.394 122.445 122.820 0.030 0.000 2.172 10 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 10 A C 1.902 179.490 177.584 0.006 0.000 1.154 10 A CA 1.332 53.381 52.037 0.020 0.000 0.701 10 A CB -0.583 18.416 19.000 -0.002 0.000 0.789 10 A HN 0.809 nan 8.150 nan 0.000 0.465 11 E N -1.721 118.473 120.200 -0.010 0.000 2.427 11 E HA -0.028 4.322 4.350 -0.000 0.000 0.196 11 E C -0.728 175.608 176.600 -0.439 0.000 1.028 11 E CA 0.291 56.558 56.400 -0.222 0.000 0.864 11 E CB 0.005 29.520 29.700 -0.310 0.000 0.813 11 E HN 0.777 nan 8.360 nan 0.000 0.514 12 Y N -0.521 119.749 120.300 -0.051 0.000 2.468 12 Y HA 0.291 4.841 4.550 -0.000 0.000 0.342 12 Y C 0.236 176.166 175.900 0.050 0.000 1.021 12 Y CA -0.920 57.166 58.100 -0.023 0.000 1.079 12 Y CB 1.096 39.582 38.460 0.043 0.000 1.226 12 Y HN -0.095 nan 8.280 nan 0.000 0.460 13 H N 0.586 119.800 119.070 0.239 0.000 2.547 13 H HA 0.175 4.731 4.556 -0.000 0.000 0.362 13 H C -0.162 175.310 175.328 0.241 0.000 1.181 13 H CA -0.260 55.895 56.048 0.177 0.000 1.376 13 H CB 0.364 30.208 29.762 0.137 0.000 1.488 13 H HN 0.739 nan 8.280 nan 0.000 0.583 14 N N -0.380 118.499 118.700 0.298 0.000 2.725 14 N HA -0.196 4.544 4.740 -0.000 0.000 0.249 14 N C -0.913 174.720 175.510 0.206 0.000 1.103 14 N CA 0.750 53.948 53.050 0.246 0.000 0.707 14 N CB -0.880 37.793 38.487 0.309 0.000 1.043 14 N HN 0.678 nan 8.380 nan 0.000 0.553 15 T N -2.504 112.093 114.554 0.071 0.000 2.930 15 T HA 0.671 5.021 4.350 -0.000 0.000 0.290 15 T C -0.606 174.022 174.700 -0.120 0.000 1.052 15 T CA -0.873 61.160 62.100 -0.111 0.000 1.017 15 T CB 2.799 71.518 68.868 -0.247 0.000 1.137 15 T HN 0.278 nan 8.240 nan 0.000 0.511 16 Q N 0.635 120.315 119.800 -0.200 0.000 2.482 16 Q HA 0.540 4.879 4.340 -0.000 0.000 0.286 16 Q C -1.624 174.218 176.000 -0.262 0.000 1.007 16 Q CA -1.229 54.437 55.803 -0.228 0.000 0.801 16 Q CB 1.529 30.089 28.738 -0.297 0.000 1.455 16 Q HN 0.556 nan 8.270 nan 0.000 0.398 17 I N 2.381 122.807 120.570 -0.241 0.000 2.365 17 I HA 0.289 4.459 4.170 -0.000 0.000 0.291 17 I C -0.127 175.820 176.117 -0.284 0.000 1.004 17 I CA -0.267 60.910 61.300 -0.206 0.000 1.311 17 I CB 0.702 38.620 38.000 -0.136 0.000 1.401 17 I HN 0.605 nan 8.210 nan 0.000 0.491 18 H N 4.477 123.484 119.070 -0.106 0.000 2.459 18 H HA 0.323 4.879 4.556 -0.000 0.000 0.332 18 H C -0.352 174.899 175.328 -0.129 0.000 1.094 18 H CA -0.350 55.654 56.048 -0.073 0.000 1.224 18 H CB 1.644 31.395 29.762 -0.019 0.000 1.449 18 H HN 0.404 nan 8.280 nan 0.000 0.484 19 T N 5.253 119.817 114.554 0.016 0.000 2.744 19 T HA 0.151 4.500 4.350 -0.000 0.000 0.291 19 T C 1.269 175.920 174.700 -0.081 0.000 0.957 19 T CA -0.588 61.484 62.100 -0.046 0.000 1.002 19 T CB 0.951 69.798 68.868 -0.034 0.000 0.919 19 T HN 0.293 nan 8.240 nan 0.000 0.468 20 L N 2.176 123.299 121.223 -0.167 0.000 2.433 20 L HA 0.288 4.628 4.340 -0.000 0.000 0.200 20 L C 1.044 177.844 176.870 -0.118 0.000 1.059 20 L CA 0.574 55.259 54.840 -0.258 0.000 0.835 20 L CB -1.012 40.656 42.059 -0.651 0.000 1.076 20 L HN 0.656 nan 8.230 nan 0.000 0.481 21 N N 2.204 120.859 118.700 -0.074 0.000 2.699 21 N HA -0.217 4.523 4.740 -0.000 0.000 0.256 21 N C -0.411 175.119 175.510 0.032 0.000 0.993 21 N CA 1.068 54.111 53.050 -0.011 0.000 0.759 21 N CB -0.782 37.700 38.487 -0.008 0.000 0.906 21 N HN 0.472 nan 8.380 nan 0.000 0.541 22 D N -0.617 119.828 120.400 0.075 0.000 2.654 22 D HA 0.224 4.864 4.640 -0.000 0.000 0.231 22 D C -0.669 175.817 176.300 0.309 0.000 1.239 22 D CA -0.685 53.422 54.000 0.177 0.000 0.790 22 D CB 1.082 42.010 40.800 0.214 0.000 1.480 22 D HN 0.197 nan 8.370 nan 0.000 0.442 23 K N 1.240 121.799 120.400 0.265 0.000 2.180 23 K HA 0.414 4.734 4.320 -0.000 0.000 0.251 23 K C 0.107 176.885 176.600 0.297 0.000 1.014 23 K CA -0.512 55.921 56.287 0.243 0.000 0.913 23 K CB 0.707 33.276 32.500 0.115 0.000 1.008 23 K HN 0.383 nan 8.250 nan 0.000 0.490 24 I N 2.248 122.897 120.570 0.132 0.000 2.556 24 I HA -0.035 4.135 4.170 -0.000 0.000 0.284 24 I C 0.878 177.067 176.117 0.119 0.000 1.114 24 I CA -0.217 60.996 61.300 -0.146 0.000 1.418 24 I CB 0.329 38.325 38.000 -0.006 0.000 1.394 24 I HN 0.683 nan 8.210 nan 0.000 0.552 25 F N 5.328 125.212 119.950 -0.110 0.000 2.219 25 F HA -0.010 4.516 4.527 -0.000 0.000 0.294 25 F C 1.238 177.099 175.800 0.101 0.000 1.086 25 F CA 0.609 58.636 58.000 0.044 0.000 1.330 25 F CB 0.328 39.334 39.000 0.011 0.000 1.047 25 F HN 0.528 nan 8.300 nan 0.000 0.495 26 S N -1.515 114.180 115.700 -0.008 0.000 2.556 26 S HA 0.422 4.892 4.470 -0.000 0.000 0.271 26 S C -1.631 172.760 174.600 -0.348 0.000 1.135 26 S CA -0.615 57.431 58.200 -0.257 0.000 0.858 26 S CB 1.709 64.841 63.200 -0.113 0.000 1.114 26 S HN 0.223 nan 8.310 nan 0.000 0.468 27 Y N 1.026 120.893 120.300 -0.721 0.000 2.361 27 Y HA 0.646 5.196 4.550 -0.001 0.000 0.337 27 Y C -0.960 174.742 175.900 -0.329 0.000 0.965 27 Y CA -0.115 57.667 58.100 -0.530 0.000 1.091 27 Y CB 2.115 40.141 38.460 -0.723 0.000 1.182 27 Y HN 0.888 nan 8.280 nan 0.000 0.450 28 T N 6.534 120.597 114.554 -0.819 0.000 2.861 28 T HA 0.457 4.807 4.350 -0.000 0.000 0.287 28 T C -1.367 172.934 174.700 -0.664 0.000 1.003 28 T CA -0.855 60.924 62.100 -0.536 0.000 0.977 28 T CB 1.440 70.129 68.868 -0.299 0.000 0.996 28 T HN 0.724 nan 8.240 nan 0.000 0.448 29 E N 0.547 120.536 120.200 -0.351 0.000 2.383 29 E HA 0.704 5.054 4.350 -0.000 0.000 0.275 29 E C -1.350 175.198 176.600 -0.087 0.000 0.918 29 E CA -0.944 55.333 56.400 -0.204 0.000 0.764 29 E CB 2.044 31.699 29.700 -0.076 0.000 1.252 29 E HN 0.421 nan 8.360 nan 0.000 0.449 30 S N 1.679 117.343 115.700 -0.059 0.000 2.526 30 S HA 0.399 4.869 4.470 -0.000 0.000 0.293 30 S C -0.111 174.481 174.600 -0.014 0.000 1.092 30 S CA -0.811 57.368 58.200 -0.035 0.000 0.980 30 S CB 1.003 64.179 63.200 -0.041 0.000 1.048 30 S HN 0.642 nan 8.310 nan 0.000 0.483 31 L N 2.790 124.009 121.223 -0.007 0.000 2.693 31 L HA 0.727 5.067 4.340 -0.000 0.000 0.235 31 L C 0.780 177.649 176.870 -0.003 0.000 1.127 31 L CA -0.210 54.630 54.840 -0.001 0.000 0.914 31 L CB -0.501 41.561 42.059 0.004 0.000 1.193 31 L HN 0.572 nan 8.230 nan 0.000 0.502 32 A N 0.966 123.781 122.820 -0.007 0.000 2.498 32 A HA 0.529 4.849 4.320 -0.000 0.000 0.239 32 A C 0.983 178.565 177.584 -0.004 0.000 1.068 32 A CA 0.256 52.289 52.037 -0.007 0.000 0.766 32 A CB -0.384 18.610 19.000 -0.010 0.000 1.003 32 A HN 0.444 nan 8.150 nan 0.000 0.497 33 G N 0.911 109.709 108.800 -0.003 0.000 2.340 33 G HA2 0.403 4.363 3.960 -0.000 0.000 0.245 33 G HA3 0.403 4.363 3.960 -0.000 0.000 0.245 33 G C 0.522 175.421 174.900 -0.001 0.000 1.294 33 G CA 0.102 45.201 45.100 -0.001 0.000 0.896 33 G HN 0.929 nan 8.290 nan 0.000 0.522 34 K N 0.419 120.820 120.400 0.001 0.000 3.547 34 K HA -0.147 4.173 4.320 -0.000 0.000 0.309 34 K C 0.699 177.300 176.600 0.001 0.000 1.324 34 K CA 1.158 57.447 56.287 0.002 0.000 0.988 34 K CB -0.895 31.604 32.500 -0.001 0.000 1.261 34 K HN 0.603 nan 8.250 nan 0.000 0.444 35 R N 1.017 121.516 120.500 -0.001 0.000 2.772 35 R HA 0.135 4.475 4.340 -0.000 0.000 0.358 35 R C -0.729 175.568 176.300 -0.005 0.000 1.143 35 R CA -0.243 55.855 56.100 -0.004 0.000 1.153 35 R CB 0.462 30.755 30.300 -0.011 0.000 1.329 35 R HN 0.140 nan 8.270 nan 0.000 0.615 36 E N 2.425 122.627 120.200 0.003 0.000 1.814 36 E HA 0.173 4.522 4.350 -0.000 0.000 0.264 36 E C 0.582 177.186 176.600 0.007 0.000 1.179 36 E CA 0.114 56.516 56.400 0.004 0.000 0.972 36 E CB 0.301 30.007 29.700 0.009 0.000 1.077 36 E HN 0.305 nan 8.360 nan 0.000 0.417 37 M N -0.788 118.809 119.600 -0.006 0.000 2.755 37 M HA 0.874 5.354 4.480 -0.000 0.000 0.273 37 M C -1.446 174.828 176.300 -0.044 0.000 1.278 37 M CA -1.297 53.999 55.300 -0.007 0.000 0.819 37 M CB 1.919 34.517 32.600 -0.003 0.000 1.694 37 M HN 0.135 nan 8.290 nan 0.000 0.460 38 A N 1.411 124.201 122.820 -0.050 0.000 2.374 38 A HA 0.929 5.249 4.320 -0.000 0.000 0.317 38 A C -1.266 176.238 177.584 -0.133 0.000 1.094 38 A CA -0.815 51.127 52.037 -0.157 0.000 0.765 38 A CB 1.381 20.309 19.000 -0.119 0.000 1.268 38 A HN 0.832 nan 8.150 nan 0.000 0.438 39 I N 2.234 122.660 120.570 -0.240 0.000 2.533 39 I HA 0.478 4.648 4.170 -0.000 0.000 0.290 39 I C -0.599 175.407 176.117 -0.186 0.000 1.056 39 I CA -0.492 60.722 61.300 -0.142 0.000 1.057 39 I CB 1.937 39.863 38.000 -0.124 0.000 1.240 39 I HN 0.722 nan 8.210 nan 0.000 0.423 40 I N 2.216 122.765 120.570 -0.035 0.000 2.740 40 I HA 0.854 5.024 4.170 -0.000 0.000 0.303 40 I C -0.262 175.856 176.117 0.001 0.000 1.044 40 I CA -0.376 60.902 61.300 -0.037 0.000 1.064 40 I CB 2.364 40.385 38.000 0.035 0.000 1.249 40 I HN 0.594 nan 8.210 nan 0.000 0.433 41 T N 0.310 114.817 114.554 -0.077 0.000 2.901 41 T HA 0.714 5.063 4.350 -0.000 0.000 0.293 41 T C -0.914 173.672 174.700 -0.191 0.000 1.084 41 T CA -0.559 61.534 62.100 -0.012 0.000 1.008 41 T CB 1.727 70.628 68.868 0.056 0.000 1.170 41 T HN 0.462 nan 8.240 nan 0.000 0.509 42 F N 0.514 120.562 119.950 0.163 0.000 2.575 42 F HA 0.525 5.052 4.527 0.000 0.000 0.330 42 F C 1.704 177.483 175.800 -0.035 0.000 1.056 42 F CA -1.360 56.736 58.000 0.160 0.000 0.964 42 F CB 2.159 41.256 39.000 0.161 0.000 1.258 42 F HN 0.824 nan 8.300 nan 0.000 0.484 43 K N -0.163 120.299 120.400 0.104 0.000 2.362 43 K HA -0.138 4.182 4.320 -0.000 0.000 0.200 43 K C 0.767 177.283 176.600 -0.140 0.000 1.046 43 K CA 1.554 57.689 56.287 -0.254 0.000 0.952 43 K CB -0.404 32.041 32.500 -0.091 0.000 0.753 43 K HN 0.620 nan 8.250 nan 0.000 0.466 44 N N 0.780 119.487 118.700 0.012 0.000 2.571 44 N HA -0.022 4.718 4.740 -0.000 0.000 0.189 44 N C 1.119 176.610 175.510 -0.031 0.000 1.154 44 N CA 1.021 54.070 53.050 -0.001 0.000 0.907 44 N CB 0.175 38.684 38.487 0.038 0.000 0.977 44 N HN 0.501 nan 8.380 nan 0.000 0.449 45 G N -1.657 107.105 108.800 -0.063 0.000 2.195 45 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.246 45 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.246 45 G C 0.220 175.071 174.900 -0.082 0.000 0.984 45 G CA 0.149 45.196 45.100 -0.088 0.000 0.633 45 G HN 0.829 nan 8.290 nan 0.000 0.525 46 A N 0.245 123.046 122.820 -0.032 0.000 2.440 46 A HA 0.670 4.990 4.320 -0.000 0.000 0.251 46 A C 0.516 177.951 177.584 -0.248 0.000 1.089 46 A CA 1.356 53.287 52.037 -0.176 0.000 0.779 46 A CB 0.462 19.418 19.000 -0.074 0.000 1.022 46 A HN 0.794 nan 8.150 nan 0.000 0.492 47 T N 2.064 116.263 114.554 -0.593 0.000 2.861 47 T HA 0.683 5.033 4.350 -0.000 0.000 0.287 47 T C -1.066 173.144 174.700 -0.816 0.000 1.003 47 T CA 0.059 61.883 62.100 -0.460 0.000 0.977 47 T CB 0.571 69.278 68.868 -0.269 0.000 0.996 47 T HN 0.395 nan 8.240 nan 0.000 0.448 48 F N 1.382 121.363 119.950 0.052 0.000 2.599 48 F HA 0.550 5.077 4.527 -0.000 0.000 0.311 48 F C 0.002 175.835 175.800 0.054 0.000 1.076 48 F CA -1.149 56.897 58.000 0.076 0.000 0.937 48 F CB 2.034 41.115 39.000 0.135 0.000 1.282 48 F HN 0.485 nan 8.300 nan 0.000 0.460 49 Q N 0.240 120.198 119.800 0.264 0.000 2.351 49 Q HA 0.831 5.170 4.340 -0.000 0.000 0.273 49 Q C -1.873 174.236 176.000 0.181 0.000 1.077 49 Q CA -1.132 54.766 55.803 0.159 0.000 0.843 49 Q CB 2.510 31.312 28.738 0.106 0.000 1.367 49 Q HN 0.441 nan 8.270 nan 0.000 0.449 50 V N 2.213 122.201 119.914 0.124 0.000 2.350 50 V HA 0.172 4.292 4.120 -0.000 0.000 0.276 50 V C 0.009 176.167 176.094 0.106 0.000 1.028 50 V CA -0.509 61.866 62.300 0.125 0.000 0.860 50 V CB 0.795 32.676 31.823 0.096 0.000 0.990 50 V HN 0.779 nan 8.190 nan 0.000 0.453 51 E N 2.592 122.878 120.200 0.144 0.000 2.436 51 E HA 0.134 4.484 4.350 -0.000 0.000 0.262 51 E C -0.296 176.372 176.600 0.114 0.000 1.063 51 E CA -0.336 56.143 56.400 0.133 0.000 0.944 51 E CB 0.992 30.801 29.700 0.182 0.000 0.950 51 E HN 0.477 nan 8.360 nan 0.000 0.444 52 V N 4.284 124.252 119.914 0.090 0.000 2.673 52 V HA -0.007 4.113 4.120 -0.000 0.000 0.303 52 V C -1.992 174.190 176.094 0.146 0.000 1.046 52 V CA -1.045 61.301 62.300 0.077 0.000 1.126 52 V CB 0.076 31.927 31.823 0.047 0.000 0.934 52 V HN 0.612 nan 8.190 nan 0.000 0.487 53 P HA 0.318 nan 4.420 nan 0.000 0.264 53 P C 0.178 177.601 177.300 0.205 0.000 1.193 53 P CA 0.557 63.763 63.100 0.177 0.000 0.763 53 P CB 0.603 32.330 31.700 0.046 0.000 0.810 54 G N 0.365 109.352 108.800 0.311 0.000 2.788 54 G HA2 0.378 4.338 3.960 -0.000 0.000 0.293 54 G HA3 0.378 4.338 3.960 -0.000 0.000 0.293 54 G C 0.714 175.606 174.900 -0.014 0.000 1.392 54 G CA -0.236 44.891 45.100 0.046 0.000 0.810 54 G HN 0.337 nan 8.290 nan 0.000 0.508 55 S N -0.599 115.065 115.700 -0.058 0.000 2.474 55 S HA -0.160 4.310 4.470 -0.000 0.000 0.235 55 S C 1.921 176.462 174.600 -0.099 0.000 0.997 55 S CA 1.713 59.882 58.200 -0.052 0.000 0.949 55 S CB -0.155 63.019 63.200 -0.043 0.000 0.766 55 S HN 0.715 nan 8.310 nan 0.000 0.517 56 Q N 1.291 120.961 119.800 -0.215 0.000 2.297 56 Q HA -0.069 4.271 4.340 -0.000 0.000 0.204 56 Q C -0.202 175.647 176.000 -0.251 0.000 0.962 56 Q CA 0.930 56.566 55.803 -0.277 0.000 0.879 56 Q CB -0.867 27.625 28.738 -0.411 0.000 0.947 56 Q HN 0.780 nan 8.270 nan 0.000 0.462 57 H N 1.557 120.578 119.070 -0.083 0.000 2.610 57 H HA 0.363 4.919 4.556 -0.000 0.000 0.336 57 H C 0.385 175.697 175.328 -0.025 0.000 1.087 57 H CA -0.534 55.476 56.048 -0.062 0.000 1.405 57 H CB 0.943 30.675 29.762 -0.051 0.000 1.460 57 H HN 0.306 nan 8.280 nan 0.000 0.538 58 I N -0.823 119.823 120.570 0.127 0.000 2.834 58 I HA 0.156 4.325 4.170 -0.000 0.000 0.305 58 I C 0.460 176.617 176.117 0.068 0.000 1.008 58 I CA -0.775 60.572 61.300 0.079 0.000 1.273 58 I CB 1.050 39.092 38.000 0.069 0.000 1.432 58 I HN 0.469 nan 8.210 nan 0.000 0.557 59 D N 1.838 122.266 120.400 0.047 0.000 2.133 59 D HA -0.190 4.450 4.640 -0.000 0.000 0.195 59 D C 2.299 178.616 176.300 0.028 0.000 0.997 59 D CA 2.180 56.201 54.000 0.034 0.000 0.840 59 D CB -0.178 40.638 40.800 0.027 0.000 0.947 59 D HN 0.803 nan 8.370 nan 0.000 0.452 60 S N -0.042 115.679 115.700 0.035 0.000 2.474 60 S HA -0.150 4.319 4.470 -0.000 0.000 0.235 60 S C 1.725 176.341 174.600 0.027 0.000 0.997 60 S CA 0.643 58.862 58.200 0.032 0.000 0.949 60 S CB -0.317 62.908 63.200 0.041 0.000 0.766 60 S HN 0.331 nan 8.310 nan 0.000 0.517 61 Q N 0.789 120.605 119.800 0.027 0.000 2.378 61 Q HA 0.099 4.439 4.340 -0.000 0.000 0.205 61 Q C 1.949 177.915 176.000 -0.057 0.000 0.954 61 Q CA 0.535 56.336 55.803 -0.003 0.000 0.901 61 Q CB -0.059 28.681 28.738 0.002 0.000 0.981 61 Q HN 0.562 nan 8.270 nan 0.000 0.483 62 K N 1.171 121.547 120.400 -0.040 0.000 2.032 62 K HA -0.149 4.170 4.320 -0.000 0.000 0.209 62 K C 1.850 178.428 176.600 -0.038 0.000 1.048 62 K CA 1.121 57.377 56.287 -0.052 0.000 0.927 62 K CB -0.091 32.398 32.500 -0.020 0.000 0.712 62 K HN 0.138 nan 8.250 nan 0.000 0.441 63 K N 0.441 120.831 120.400 -0.016 0.000 2.148 63 K HA -0.061 4.259 4.320 -0.000 0.000 0.204 63 K C 2.164 178.759 176.600 -0.008 0.000 1.050 63 K CA 1.036 57.318 56.287 -0.008 0.000 0.942 63 K CB -0.060 32.441 32.500 0.001 0.000 0.724 63 K HN 0.130 nan 8.250 nan 0.000 0.446 64 A N 1.175 123.989 122.820 -0.010 0.000 1.968 64 A HA -0.072 4.247 4.320 -0.000 0.000 0.217 64 A C 2.018 179.597 177.584 -0.009 0.000 1.169 64 A CA 0.918 52.953 52.037 -0.002 0.000 0.638 64 A CB -0.392 18.613 19.000 0.009 0.000 0.812 64 A HN 0.139 nan 8.150 nan 0.000 0.446 65 I N -0.159 120.386 120.570 -0.041 0.000 2.179 65 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 65 I C 2.392 178.502 176.117 -0.011 0.000 1.088 65 I CA 1.250 62.520 61.300 -0.049 0.000 1.357 65 I CB -0.299 37.617 38.000 -0.139 0.000 1.051 65 I HN 0.264 nan 8.210 nan 0.000 0.409 66 E N 0.580 120.773 120.200 -0.012 0.000 2.077 66 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 66 E C 2.134 178.745 176.600 0.018 0.000 0.989 66 E CA 1.040 57.444 56.400 0.007 0.000 0.800 66 E CB -0.482 29.220 29.700 0.004 0.000 0.746 66 E HN 0.446 nan 8.360 nan 0.000 0.452 67 R N 0.263 120.770 120.500 0.012 0.000 2.081 67 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 67 R C 2.310 178.625 176.300 0.026 0.000 1.131 67 R CA 1.673 57.783 56.100 0.016 0.000 0.960 67 R CB -0.201 30.106 30.300 0.012 0.000 0.856 67 R HN 0.079 nan 8.270 nan 0.000 0.436 68 M N 1.228 120.846 119.600 0.031 0.000 2.117 68 M HA -0.126 4.354 4.480 -0.000 0.000 0.262 68 M C 1.641 177.986 176.300 0.074 0.000 1.065 68 M CA 1.846 57.175 55.300 0.048 0.000 1.114 68 M CB 0.006 32.637 32.600 0.052 0.000 1.361 68 M HN 0.021 nan 8.290 nan 0.000 0.408 69 K N -0.197 120.252 120.400 0.081 0.000 2.097 69 K HA -0.144 4.175 4.320 -0.000 0.000 0.205 69 K C 1.604 178.263 176.600 0.100 0.000 1.050 69 K CA 1.451 57.816 56.287 0.130 0.000 0.938 69 K CB -0.365 32.209 32.500 0.122 0.000 0.718 69 K HN 0.376 nan 8.250 nan 0.000 0.442 70 D N 0.308 120.738 120.400 0.050 0.000 2.104 70 D HA -0.135 4.504 4.640 -0.000 0.000 0.194 70 D C 1.880 178.178 176.300 -0.002 0.000 0.994 70 D CA 1.415 55.422 54.000 0.012 0.000 0.830 70 D CB -0.493 40.312 40.800 0.008 0.000 0.959 70 D HN 0.118 nan 8.370 nan 0.000 0.452 71 T N 1.195 115.761 114.554 0.020 0.000 2.708 71 T HA -0.062 4.288 4.350 -0.000 0.000 0.266 71 T C 2.220 176.936 174.700 0.026 0.000 1.037 71 T CA 0.570 62.682 62.100 0.019 0.000 1.146 71 T CB -0.276 68.610 68.868 0.030 0.000 0.865 71 T HN 0.117 nan 8.240 nan 0.000 0.435 72 L N 0.488 121.750 121.223 0.065 0.000 2.046 72 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 72 L C 2.851 179.698 176.870 -0.038 0.000 1.077 72 L CA 1.369 56.275 54.840 0.110 0.000 0.747 72 L CB -0.543 41.669 42.059 0.255 0.000 0.896 72 L HN 0.178 nan 8.230 nan 0.000 0.432 73 R N 0.474 120.819 120.500 -0.260 0.000 2.070 73 R HA -0.213 4.127 4.340 -0.000 0.000 0.233 73 R C 2.316 178.474 176.300 -0.236 0.000 1.137 73 R CA 1.832 57.568 56.100 -0.606 0.000 0.945 73 R CB -0.276 29.695 30.300 -0.548 0.000 0.845 73 R HN 0.200 nan 8.270 nan 0.000 0.430 74 I N 0.976 121.472 120.570 -0.124 0.000 2.439 74 I HA -0.071 4.099 4.170 -0.000 0.000 0.251 74 I C 2.056 178.144 176.117 -0.049 0.000 1.139 74 I CA 1.312 62.568 61.300 -0.074 0.000 1.438 74 I CB -0.235 37.735 38.000 -0.051 0.000 1.085 74 I HN 0.296 nan 8.210 nan 0.000 0.427 75 A N -0.142 122.669 122.820 -0.016 0.000 1.883 75 A HA -0.313 4.007 4.320 -0.000 0.000 0.217 75 A C 2.390 179.978 177.584 0.007 0.000 1.186 75 A CA 2.141 54.186 52.037 0.013 0.000 0.624 75 A CB -1.394 17.641 19.000 0.058 0.000 0.822 75 A HN 0.609 nan 8.150 nan 0.000 0.444 76 Y N 0.486 120.736 120.300 -0.083 0.000 2.145 76 Y HA -0.148 4.402 4.550 -0.000 0.000 0.286 76 Y C 1.915 177.763 175.900 -0.086 0.000 1.145 76 Y CA 1.947 59.998 58.100 -0.082 0.000 1.148 76 Y CB -0.377 38.018 38.460 -0.109 0.000 0.981 76 Y HN 0.198 nan 8.280 nan 0.000 0.507 77 L N -0.298 120.784 121.223 -0.236 0.000 2.201 77 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 77 L C 2.190 178.919 176.870 -0.235 0.000 1.105 77 L CA 1.708 56.381 54.840 -0.278 0.000 0.775 77 L CB -0.755 41.240 42.059 -0.107 0.000 0.913 77 L HN 0.401 nan 8.230 nan 0.000 0.440 78 T N -4.547 109.908 114.554 -0.165 0.000 3.107 78 T HA 0.074 4.424 4.350 -0.000 0.000 0.249 78 T C 0.622 175.253 174.700 -0.116 0.000 1.096 78 T CA -0.193 61.837 62.100 -0.116 0.000 1.012 78 T CB -0.040 68.787 68.868 -0.069 0.000 0.977 78 T HN 0.368 nan 8.240 nan 0.000 0.527 79 E N 0.357 120.457 120.200 -0.166 0.000 2.476 79 E HA -0.173 4.176 4.350 -0.000 0.000 0.251 79 E C 0.217 176.795 176.600 -0.037 0.000 1.130 79 E CA 0.049 56.378 56.400 -0.120 0.000 0.736 79 E CB -2.103 27.528 29.700 -0.114 0.000 1.298 79 E HN 0.839 nan 8.360 nan 0.000 0.400 80 A N 1.335 124.144 122.820 -0.019 0.000 2.477 80 A HA 0.200 4.520 4.320 -0.000 0.000 0.246 80 A C 0.442 178.061 177.584 0.058 0.000 1.078 80 A CA 0.081 52.127 52.037 0.016 0.000 0.770 80 A CB 0.490 19.500 19.000 0.016 0.000 1.011 80 A HN 0.214 nan 8.150 nan 0.000 0.494 81 K N 2.170 122.604 120.400 0.058 0.000 2.416 81 K HA 0.313 4.633 4.320 -0.000 0.000 0.283 81 K C -0.691 175.964 176.600 0.091 0.000 1.037 81 K CA -0.129 56.209 56.287 0.085 0.000 0.995 81 K CB 0.339 32.873 32.500 0.057 0.000 0.938 81 K HN 0.464 nan 8.250 nan 0.000 0.475 82 V N 4.830 124.830 119.914 0.144 0.000 2.461 82 V HA 0.013 4.133 4.120 -0.000 0.000 0.275 82 V C 1.320 177.427 176.094 0.022 0.000 1.047 82 V CA -0.067 62.299 62.300 0.110 0.000 0.955 82 V CB 1.169 33.128 31.823 0.227 0.000 0.988 82 V HN 0.936 nan 8.190 nan 0.000 0.471 83 E N 4.674 124.871 120.200 -0.005 0.000 2.022 83 E HA 0.047 4.396 4.350 -0.000 0.000 0.190 83 E C 0.327 176.884 176.600 -0.071 0.000 0.973 83 E CA 0.771 57.152 56.400 -0.031 0.000 0.816 83 E CB 0.395 30.082 29.700 -0.022 0.000 0.781 83 E HN 0.651 nan 8.360 nan 0.000 0.456 84 K N -0.003 120.351 120.400 -0.076 0.000 2.443 84 K HA 0.510 4.830 4.320 -0.000 0.000 0.251 84 K C -1.172 175.349 176.600 -0.131 0.000 0.972 84 K CA -0.601 55.624 56.287 -0.104 0.000 0.833 84 K CB 2.279 34.730 32.500 -0.082 0.000 1.317 84 K HN 0.045 nan 8.250 nan 0.000 0.441 85 L N 1.240 122.356 121.223 -0.178 0.000 2.362 85 L HA 0.448 4.787 4.340 -0.000 0.000 0.275 85 L C -0.687 176.079 176.870 -0.173 0.000 0.998 85 L CA -1.036 53.675 54.840 -0.216 0.000 0.820 85 L CB 1.887 43.692 42.059 -0.424 0.000 1.270 85 L HN 0.676 nan 8.230 nan 0.000 0.415 86 c N 5.125 123.612 118.600 -0.188 0.000 2.347 86 c HA 0.736 5.306 4.570 -0.000 0.000 0.353 86 c C 0.231 174.154 174.090 -0.279 0.000 1.273 86 c CA -0.393 55.795 56.329 -0.236 0.000 1.861 86 c CB -0.036 42.307 42.510 -0.278 0.000 2.420 86 c HN 0.624 nan 8.230 nan 0.000 0.542 87 V N 4.733 124.504 119.914 -0.240 0.000 3.040 87 V HA 0.694 4.814 4.120 -0.000 0.000 0.312 87 V C -0.828 175.135 176.094 -0.219 0.000 1.115 87 V CA -0.934 61.285 62.300 -0.136 0.000 0.998 87 V CB 1.676 33.610 31.823 0.185 0.000 1.042 87 V HN 0.927 nan 8.190 nan 0.000 0.433 88 W N 3.181 124.514 121.300 0.055 0.000 2.316 88 W HA 0.352 5.012 4.660 -0.000 0.000 0.311 88 W C 0.434 176.996 176.519 0.070 0.000 1.217 88 W CA -0.066 57.308 57.345 0.048 0.000 1.199 88 W CB 1.460 30.956 29.460 0.061 0.000 1.202 88 W HN 1.009 nan 8.180 nan 0.000 0.528 89 N N 1.083 119.898 118.700 0.192 0.000 2.235 89 N HA -0.128 4.612 4.740 -0.000 0.000 0.209 89 N C 0.224 175.888 175.510 0.256 0.000 1.122 89 N CA -0.021 53.078 53.050 0.082 0.000 0.845 89 N CB -0.493 37.877 38.487 -0.195 0.000 1.004 89 N HN 0.266 nan 8.380 nan 0.000 0.499 90 N N 0.152 119.003 118.700 0.251 0.000 2.279 90 N HA 0.075 4.815 4.740 -0.000 0.000 0.226 90 N C -0.550 175.054 175.510 0.157 0.000 1.126 90 N CA -0.045 53.112 53.050 0.179 0.000 0.846 90 N CB 0.372 38.938 38.487 0.130 0.000 1.050 90 N HN -0.021 nan 8.380 nan 0.000 0.502 91 K N -0.359 120.175 120.400 0.224 0.000 2.443 91 K HA 0.496 4.816 4.320 -0.000 0.000 0.251 91 K C -0.950 175.746 176.600 0.160 0.000 0.972 91 K CA -0.405 55.980 56.287 0.163 0.000 0.833 91 K CB 1.915 34.513 32.500 0.164 0.000 1.317 91 K HN -0.087 nan 8.250 nan 0.000 0.441 92 T N 2.868 117.460 114.554 0.064 0.000 2.881 92 T HA 0.417 4.767 4.350 -0.000 0.000 0.291 92 T C -2.397 172.293 174.700 -0.017 0.000 0.990 92 T CA -1.270 60.820 62.100 -0.017 0.000 0.976 92 T CB 1.668 70.514 68.868 -0.036 0.000 0.970 92 T HN 0.279 nan 8.240 nan 0.000 0.438 93 P HA 0.156 nan 4.420 nan 0.000 0.271 93 P C -0.135 177.190 177.300 0.042 0.000 1.238 93 P CA -0.337 62.702 63.100 -0.101 0.000 0.794 93 P CB 0.255 31.895 31.700 -0.101 0.000 0.959 94 H N -0.813 118.329 119.070 0.120 0.000 2.948 94 H HA 0.271 4.827 4.556 -0.000 0.000 0.351 94 H C 0.281 175.812 175.328 0.339 0.000 1.079 94 H CA -0.346 55.865 56.048 0.273 0.000 1.407 94 H CB 0.311 30.316 29.762 0.405 0.000 1.373 94 H HN 0.439 nan 8.280 nan 0.000 0.605 95 A N 4.185 127.297 122.820 0.487 0.000 2.276 95 A HA 0.348 4.668 4.320 -0.000 0.000 0.316 95 A C -0.001 177.840 177.584 0.428 0.000 1.229 95 A CA -0.703 51.593 52.037 0.432 0.000 0.851 95 A CB 0.242 19.500 19.000 0.431 0.000 1.165 95 A HN 0.659 nan 8.150 nan 0.000 0.513 96 I N 2.439 123.194 120.570 0.307 0.000 2.533 96 I HA 0.155 4.325 4.170 -0.000 0.000 0.284 96 I C 1.322 177.523 176.117 0.140 0.000 1.109 96 I CA 0.211 61.600 61.300 0.148 0.000 1.412 96 I CB 1.415 39.477 38.000 0.102 0.000 1.396 96 I HN 0.794 nan 8.210 nan 0.000 0.543 97 A N 5.378 128.083 122.820 -0.192 0.000 2.035 97 A HA 0.710 5.030 4.320 -0.000 0.000 0.208 97 A C 0.810 178.253 177.584 -0.236 0.000 1.206 97 A CA 0.734 52.514 52.037 -0.427 0.000 0.773 97 A CB 0.284 18.514 19.000 -1.284 0.000 0.878 97 A HN 0.761 nan 8.150 nan 0.000 0.469 98 A N -1.100 121.597 122.820 -0.205 0.000 2.612 98 A HA 0.691 5.011 4.320 -0.000 0.000 0.293 98 A C -1.387 176.135 177.584 -0.102 0.000 1.075 98 A CA -0.250 51.709 52.037 -0.130 0.000 0.680 98 A CB 0.707 19.621 19.000 -0.144 0.000 1.279 98 A HN 0.685 nan 8.150 nan 0.000 0.411 99 I N 0.965 121.498 120.570 -0.062 0.000 2.619 99 I HA 0.658 4.828 4.170 -0.000 0.000 0.292 99 I C -0.360 175.737 176.117 -0.033 0.000 1.100 99 I CA -0.289 60.984 61.300 -0.045 0.000 1.043 99 I CB 2.253 40.249 38.000 -0.007 0.000 1.239 99 I HN 0.888 nan 8.210 nan 0.000 0.420 100 S N 7.244 122.924 115.700 -0.033 0.000 2.513 100 S HA 0.753 5.223 4.470 -0.000 0.000 0.299 100 S C -0.816 173.780 174.600 -0.006 0.000 1.087 100 S CA -0.871 57.317 58.200 -0.021 0.000 1.012 100 S CB 1.910 65.093 63.200 -0.030 0.000 1.044 100 S HN 0.618 nan 8.310 nan 0.000 0.485 101 M N 2.270 121.871 119.600 0.003 0.000 2.326 101 M HA 0.757 5.237 4.480 -0.000 0.000 0.306 101 M C -0.675 175.629 176.300 0.007 0.000 1.054 101 M CA -0.520 54.788 55.300 0.013 0.000 0.922 101 M CB 2.296 34.909 32.600 0.021 0.000 1.632 101 M HN 1.015 nan 8.290 nan 0.000 0.436 102 A N 2.860 125.685 122.820 0.009 0.000 2.589 102 A HA 0.833 5.152 4.320 -0.000 0.000 0.296 102 A C -0.801 176.789 177.584 0.010 0.000 1.062 102 A CA -0.806 51.234 52.037 0.005 0.000 0.686 102 A CB 1.253 20.252 19.000 -0.000 0.000 1.282 102 A HN 0.928 nan 8.150 nan 0.000 0.404 103 N N 0.000 118.705 118.700 0.008 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.056 53.050 0.009 0.000 0.885 103 N CB 0.000 38.492 38.487 0.009 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667