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 1pzk_1_G 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 0.000 174.699 174.700 -0.001 0.000 1.109 1 T CA 0.000 62.100 62.100 0.001 0.000 1.349 1 T CB 0.000 68.871 68.868 0.004 0.000 0.612 2 P HA 0.323 nan 4.420 nan 0.000 0.271 2 P C 0.301 177.599 177.300 -0.002 0.000 1.218 2 P CA -0.286 62.814 63.100 -0.001 0.000 0.780 2 P CB 0.754 32.457 31.700 0.006 0.000 0.901 3 Q N 0.765 120.562 119.800 -0.005 0.000 2.398 3 Q HA 0.032 4.373 4.340 0.000 0.000 0.204 3 Q C 0.258 176.253 176.000 -0.008 0.000 0.932 3 Q CA 0.813 56.612 55.803 -0.006 0.000 0.916 3 Q CB -0.051 28.683 28.738 -0.007 0.000 1.024 3 Q HN 0.752 nan 8.270 nan 0.000 0.504 4 N N -2.091 116.603 118.700 -0.010 0.000 3.020 4 N HA 0.135 4.875 4.740 0.000 0.000 0.248 4 N C 0.034 175.532 175.510 -0.019 0.000 1.480 4 N CA -0.615 52.426 53.050 -0.015 0.000 0.874 4 N CB 0.188 38.666 38.487 -0.015 0.000 1.433 4 N HN -0.120 nan 8.380 nan 0.000 0.530 5 I N -0.463 120.089 120.570 -0.029 0.000 2.361 5 I HA -0.204 3.966 4.170 0.000 0.000 0.251 5 I C 1.024 177.116 176.117 -0.042 0.000 1.133 5 I CA 1.551 62.825 61.300 -0.044 0.000 1.413 5 I CB -0.096 37.869 38.000 -0.058 0.000 1.073 5 I HN 0.723 nan 8.210 nan 0.000 0.424 6 T N 0.562 115.097 114.554 -0.032 0.000 2.777 6 T HA -0.154 4.197 4.350 0.000 0.000 0.266 6 T C 1.428 176.117 174.700 -0.018 0.000 1.040 6 T CA 1.637 63.721 62.100 -0.027 0.000 1.141 6 T CB -0.283 68.572 68.868 -0.023 0.000 0.868 6 T HN 0.392 nan 8.240 nan 0.000 0.444 7 D N 1.002 121.394 120.400 -0.013 0.000 2.117 7 D HA -0.008 4.633 4.640 0.000 0.000 0.198 7 D C 2.059 178.361 176.300 0.003 0.000 0.982 7 D CA 0.464 54.459 54.000 -0.008 0.000 0.828 7 D CB -0.512 40.282 40.800 -0.010 0.000 0.967 7 D HN 0.247 nan 8.370 nan 0.000 0.464 8 L N 0.179 121.409 121.223 0.011 0.000 2.012 8 L HA -0.205 4.136 4.340 0.000 0.000 0.210 8 L C 2.462 179.396 176.870 0.106 0.000 1.073 8 L CA 1.379 56.252 54.840 0.055 0.000 0.748 8 L CB -0.247 41.830 42.059 0.030 0.000 0.891 8 L HN 0.107 nan 8.230 nan 0.000 0.431 9 c N -0.135 118.479 118.600 0.023 0.000 2.425 9 c HA -0.108 4.462 4.570 0.000 0.000 0.277 9 c C 2.949 177.075 174.090 0.060 0.000 1.280 9 c CA 0.799 57.126 56.329 -0.003 0.000 1.744 9 c CB -1.106 41.356 42.510 -0.078 0.000 1.989 9 c HN 0.683 nan 8.230 nan 0.000 0.491 10 A N -0.391 122.446 122.820 0.028 0.000 2.168 10 A HA -0.073 4.247 4.320 0.000 0.000 0.215 10 A C 1.897 179.465 177.584 -0.028 0.000 1.152 10 A CA 1.056 53.098 52.037 0.008 0.000 0.716 10 A CB -0.526 18.471 19.000 -0.006 0.000 0.794 10 A HN 0.791 nan 8.150 nan 0.000 0.465 11 E N -1.577 118.598 120.200 -0.041 0.000 2.482 11 E HA -0.013 4.338 4.350 0.000 0.000 0.196 11 E C -0.772 175.532 176.600 -0.492 0.000 1.047 11 E CA 0.253 56.495 56.400 -0.262 0.000 0.869 11 E CB 0.017 29.503 29.700 -0.357 0.000 0.836 11 E HN 0.770 nan 8.360 nan 0.000 0.520 12 Y N -0.423 119.801 120.300 -0.126 0.000 2.468 12 Y HA 0.283 4.833 4.550 0.000 0.000 0.342 12 Y C 0.215 176.057 175.900 -0.096 0.000 1.021 12 Y CA -0.987 57.047 58.100 -0.110 0.000 1.079 12 Y CB 1.034 39.500 38.460 0.011 0.000 1.226 12 Y HN -0.088 nan 8.280 nan 0.000 0.460 13 H N 0.384 119.610 119.070 0.260 0.000 2.607 13 H HA 0.183 4.739 4.556 0.001 0.000 0.367 13 H C -0.121 175.366 175.328 0.265 0.000 1.181 13 H CA -0.034 56.133 56.048 0.198 0.000 1.402 13 H CB 0.264 30.117 29.762 0.152 0.000 1.474 13 H HN 0.710 nan 8.280 nan 0.000 0.596 14 N N -0.666 118.229 118.700 0.324 0.000 2.747 14 N HA -0.195 4.545 4.740 0.000 0.000 0.249 14 N C -0.979 174.658 175.510 0.212 0.000 1.107 14 N CA 0.772 53.979 53.050 0.262 0.000 0.707 14 N CB -0.884 37.790 38.487 0.311 0.000 1.054 14 N HN 0.718 nan 8.380 nan 0.000 0.555 15 T N -2.444 112.168 114.554 0.096 0.000 2.924 15 T HA 0.665 5.015 4.350 0.000 0.000 0.291 15 T C -0.597 174.085 174.700 -0.029 0.000 1.045 15 T CA -0.881 61.181 62.100 -0.064 0.000 1.015 15 T CB 2.785 71.535 68.868 -0.197 0.000 1.103 15 T HN 0.283 nan 8.240 nan 0.000 0.496 16 Q N 0.832 120.604 119.800 -0.047 0.000 2.482 16 Q HA 0.581 4.921 4.340 0.000 0.000 0.286 16 Q C -1.610 174.425 176.000 0.057 0.000 1.007 16 Q CA -1.247 54.573 55.803 0.027 0.000 0.801 16 Q CB 1.631 30.422 28.738 0.089 0.000 1.455 16 Q HN 0.571 nan 8.270 nan 0.000 0.398 17 I N 2.421 123.030 120.570 0.066 0.000 2.365 17 I HA 0.303 4.473 4.170 0.000 0.000 0.291 17 I C -0.656 175.562 176.117 0.168 0.000 1.004 17 I CA -0.434 60.907 61.300 0.069 0.000 1.311 17 I CB 0.688 38.687 38.000 -0.001 0.000 1.401 17 I HN 0.651 nan 8.210 nan 0.000 0.491 18 H N 3.479 122.512 119.070 -0.060 0.000 2.476 18 H HA 0.392 4.949 4.556 0.000 0.000 0.328 18 H C -0.264 174.992 175.328 -0.120 0.000 1.073 18 H CA -0.346 55.673 56.048 -0.048 0.000 1.229 18 H CB 1.317 31.073 29.762 -0.009 0.000 1.432 18 H HN 0.363 nan 8.280 nan 0.000 0.477 19 T N 5.674 120.210 114.554 -0.030 0.000 2.770 19 T HA 0.162 4.513 4.350 0.000 0.000 0.297 19 T C 0.842 175.481 174.700 -0.101 0.000 0.997 19 T CA -0.567 61.493 62.100 -0.068 0.000 0.949 19 T CB 0.537 69.374 68.868 -0.053 0.000 0.941 19 T HN 0.276 nan 8.240 nan 0.000 0.457 20 L N 2.084 123.210 121.223 -0.162 0.000 2.362 20 L HA 0.286 4.626 4.340 0.000 0.000 0.204 20 L C 1.083 177.891 176.870 -0.104 0.000 1.060 20 L CA 0.574 55.273 54.840 -0.235 0.000 0.827 20 L CB -1.040 40.657 42.059 -0.605 0.000 1.027 20 L HN 0.639 nan 8.230 nan 0.000 0.474 21 N N 2.234 120.897 118.700 -0.062 0.000 2.699 21 N HA -0.222 4.519 4.740 0.000 0.000 0.256 21 N C -0.356 175.179 175.510 0.041 0.000 0.993 21 N CA 1.048 54.096 53.050 -0.004 0.000 0.759 21 N CB -0.813 37.670 38.487 -0.007 0.000 0.906 21 N HN 0.456 nan 8.380 nan 0.000 0.541 22 D N -0.566 119.891 120.400 0.095 0.000 2.654 22 D HA 0.219 4.860 4.640 0.000 0.000 0.231 22 D C -0.683 175.807 176.300 0.317 0.000 1.239 22 D CA -0.692 53.424 54.000 0.193 0.000 0.790 22 D CB 1.119 42.058 40.800 0.232 0.000 1.480 22 D HN 0.204 nan 8.370 nan 0.000 0.442 23 K N 1.287 121.840 120.400 0.255 0.000 2.180 23 K HA 0.410 4.730 4.320 0.000 0.000 0.251 23 K C 0.136 176.882 176.600 0.243 0.000 1.014 23 K CA -0.497 55.920 56.287 0.217 0.000 0.913 23 K CB 0.717 33.280 32.500 0.104 0.000 1.008 23 K HN 0.380 nan 8.250 nan 0.000 0.490 24 I N 2.472 123.090 120.570 0.079 0.000 2.556 24 I HA -0.056 4.114 4.170 0.000 0.000 0.284 24 I C 0.874 177.065 176.117 0.123 0.000 1.114 24 I CA -0.170 61.034 61.300 -0.161 0.000 1.418 24 I CB 0.233 38.214 38.000 -0.032 0.000 1.394 24 I HN 0.688 nan 8.210 nan 0.000 0.552 25 F N 5.321 125.216 119.950 -0.092 0.000 2.219 25 F HA 0.003 4.531 4.527 0.000 0.000 0.294 25 F C 1.241 177.111 175.800 0.115 0.000 1.086 25 F CA 0.531 58.568 58.000 0.062 0.000 1.330 25 F CB 0.320 39.344 39.000 0.040 0.000 1.047 25 F HN 0.522 nan 8.300 nan 0.000 0.495 26 S N -1.338 114.341 115.700 -0.035 0.000 2.546 26 S HA 0.430 4.900 4.470 0.000 0.000 0.274 26 S C -1.597 172.807 174.600 -0.327 0.000 1.121 26 S CA -0.593 57.447 58.200 -0.266 0.000 0.887 26 S CB 1.674 64.783 63.200 -0.152 0.000 1.094 26 S HN 0.225 nan 8.310 nan 0.000 0.474 27 Y N 1.202 121.084 120.300 -0.697 0.000 2.361 27 Y HA 0.651 5.201 4.550 0.000 0.000 0.337 27 Y C -0.965 174.735 175.900 -0.334 0.000 0.965 27 Y CA -0.133 57.653 58.100 -0.523 0.000 1.091 27 Y CB 2.139 40.161 38.460 -0.728 0.000 1.182 27 Y HN 0.880 nan 8.280 nan 0.000 0.450 28 T N 6.526 120.584 114.554 -0.828 0.000 2.861 28 T HA 0.436 4.787 4.350 0.000 0.000 0.287 28 T C -1.371 172.925 174.700 -0.673 0.000 1.003 28 T CA -0.872 60.896 62.100 -0.552 0.000 0.977 28 T CB 1.413 70.099 68.868 -0.303 0.000 0.996 28 T HN 0.717 nan 8.240 nan 0.000 0.448 29 E N 0.672 120.650 120.200 -0.370 0.000 2.340 29 E HA 0.705 5.055 4.350 0.000 0.000 0.273 29 E C -1.337 175.209 176.600 -0.089 0.000 0.891 29 E CA -0.924 55.352 56.400 -0.207 0.000 0.757 29 E CB 2.075 31.733 29.700 -0.071 0.000 1.231 29 E HN 0.419 nan 8.360 nan 0.000 0.439 30 S N 1.940 117.605 115.700 -0.059 0.000 2.536 30 S HA 0.391 4.861 4.470 0.000 0.000 0.287 30 S C -0.116 174.476 174.600 -0.013 0.000 1.101 30 S CA -0.813 57.367 58.200 -0.035 0.000 0.950 30 S CB 0.998 64.173 63.200 -0.041 0.000 1.056 30 S HN 0.631 nan 8.310 nan 0.000 0.481 31 L N 2.811 124.030 121.223 -0.007 0.000 2.728 31 L HA 0.724 5.064 4.340 0.000 0.000 0.238 31 L C 0.737 177.605 176.870 -0.003 0.000 1.143 31 L CA -0.211 54.629 54.840 0.000 0.000 0.937 31 L CB -0.515 41.547 42.059 0.005 0.000 1.225 31 L HN 0.565 nan 8.230 nan 0.000 0.507 32 A N 0.894 123.709 122.820 -0.008 0.000 2.462 32 A HA 0.563 4.884 4.320 0.000 0.000 0.243 32 A C 0.969 178.549 177.584 -0.008 0.000 1.076 32 A CA 0.208 52.240 52.037 -0.008 0.000 0.773 32 A CB -0.339 18.654 19.000 -0.012 0.000 1.010 32 A HN 0.441 nan 8.150 nan 0.000 0.493 33 G N 0.607 109.403 108.800 -0.007 0.000 2.313 33 G HA2 0.381 4.341 3.960 0.000 0.000 0.250 33 G HA3 0.381 4.341 3.960 0.000 0.000 0.250 33 G C 0.515 175.409 174.900 -0.009 0.000 1.281 33 G CA 0.305 45.401 45.100 -0.007 0.000 0.917 33 G HN 1.007 nan 8.290 nan 0.000 0.501 34 K N 0.168 120.562 120.400 -0.010 0.000 3.547 34 K HA -0.150 4.170 4.320 0.000 0.000 0.309 34 K C 0.747 177.339 176.600 -0.014 0.000 1.324 34 K CA 1.202 57.481 56.287 -0.014 0.000 0.988 34 K CB -0.549 31.941 32.500 -0.016 0.000 1.261 34 K HN 0.453 nan 8.250 nan 0.000 0.444 35 R N 1.031 121.524 120.500 -0.011 0.000 2.734 35 R HA 0.112 4.452 4.340 0.000 0.000 0.395 35 R C -1.081 175.214 176.300 -0.009 0.000 1.096 35 R CA -0.187 55.906 56.100 -0.012 0.000 1.071 35 R CB 0.613 30.903 30.300 -0.016 0.000 1.348 35 R HN 0.171 nan 8.270 nan 0.000 0.600 36 E N 2.494 122.693 120.200 -0.001 0.000 1.865 36 E HA 0.202 4.552 4.350 0.000 0.000 0.269 36 E C 0.554 177.162 176.600 0.013 0.000 1.177 36 E CA 0.151 56.554 56.400 0.005 0.000 0.932 36 E CB 0.380 30.087 29.700 0.012 0.000 1.066 36 E HN 0.292 nan 8.360 nan 0.000 0.405 37 M N -0.447 119.153 119.600 0.001 0.000 2.773 37 M HA 0.846 5.327 4.480 0.000 0.000 0.270 37 M C -1.626 174.654 176.300 -0.034 0.000 1.238 37 M CA -1.206 54.095 55.300 0.002 0.000 0.832 37 M CB 1.771 34.372 32.600 0.001 0.000 1.672 37 M HN 0.179 nan 8.290 nan 0.000 0.480 38 A N 1.419 124.216 122.820 -0.039 0.000 2.380 38 A HA 0.955 5.276 4.320 0.000 0.000 0.315 38 A C -1.289 176.223 177.584 -0.120 0.000 1.101 38 A CA -0.829 51.122 52.037 -0.142 0.000 0.771 38 A CB 1.455 20.391 19.000 -0.107 0.000 1.287 38 A HN 0.828 nan 8.150 nan 0.000 0.436 39 I N 1.959 122.396 120.570 -0.223 0.000 2.533 39 I HA 0.472 4.642 4.170 0.000 0.000 0.290 39 I C -0.630 175.387 176.117 -0.167 0.000 1.056 39 I CA -0.462 60.763 61.300 -0.126 0.000 1.057 39 I CB 1.972 39.906 38.000 -0.111 0.000 1.240 39 I HN 0.729 nan 8.210 nan 0.000 0.423 40 I N 2.110 122.669 120.570 -0.017 0.000 2.740 40 I HA 0.857 5.027 4.170 0.000 0.000 0.303 40 I C -0.283 175.865 176.117 0.053 0.000 1.044 40 I CA -0.394 60.898 61.300 -0.015 0.000 1.064 40 I CB 2.382 40.401 38.000 0.032 0.000 1.249 40 I HN 0.596 nan 8.210 nan 0.000 0.433 41 T N 0.403 114.951 114.554 -0.010 0.000 2.916 41 T HA 0.695 5.046 4.350 0.000 0.000 0.292 41 T C -0.859 173.817 174.700 -0.039 0.000 1.055 41 T CA -0.518 61.634 62.100 0.086 0.000 1.009 41 T CB 1.649 70.596 68.868 0.132 0.000 1.118 41 T HN 0.452 nan 8.240 nan 0.000 0.497 42 F N 0.543 120.633 119.950 0.234 0.000 2.541 42 F HA 0.643 5.170 4.527 0.000 0.000 0.331 42 F C 1.648 177.460 175.800 0.019 0.000 1.057 42 F CA -1.372 56.755 58.000 0.212 0.000 0.975 42 F CB 1.657 40.784 39.000 0.212 0.000 1.246 42 F HN 0.627 nan 8.300 nan 0.000 0.484 43 K N 1.377 121.843 120.400 0.109 0.000 2.147 43 K HA -0.185 4.135 4.320 0.000 0.000 0.205 43 K C 1.494 177.986 176.600 -0.179 0.000 1.049 43 K CA 1.718 57.824 56.287 -0.302 0.000 0.936 43 K CB -0.356 32.066 32.500 -0.130 0.000 0.722 43 K HN 0.613 nan 8.250 nan 0.000 0.446 44 N N -0.473 118.228 118.700 0.002 0.000 2.609 44 N HA -0.030 4.710 4.740 0.000 0.000 0.190 44 N C 1.099 176.602 175.510 -0.012 0.000 1.157 44 N CA 1.250 54.299 53.050 -0.002 0.000 0.918 44 N CB -0.136 38.373 38.487 0.037 0.000 0.978 44 N HN 0.342 nan 8.380 nan 0.000 0.448 45 G N -1.163 107.627 108.800 -0.017 0.000 2.217 45 G HA2 -0.237 3.723 3.960 0.000 0.000 0.246 45 G HA3 -0.237 3.723 3.960 0.000 0.000 0.246 45 G C 0.277 175.174 174.900 -0.006 0.000 0.990 45 G CA 0.301 45.386 45.100 -0.025 0.000 0.627 45 G HN 0.866 nan 8.290 nan 0.000 0.522 46 A N 0.495 123.347 122.820 0.054 0.000 2.546 46 A HA 0.561 4.882 4.320 0.000 0.000 0.243 46 A C 0.621 178.125 177.584 -0.133 0.000 1.063 46 A CA 1.678 53.686 52.037 -0.047 0.000 0.757 46 A CB 0.197 19.295 19.000 0.164 0.000 0.991 46 A HN 0.883 nan 8.150 nan 0.000 0.503 47 T N 2.425 116.655 114.554 -0.540 0.000 2.841 47 T HA 0.687 5.037 4.350 0.000 0.000 0.283 47 T C -0.965 173.251 174.700 -0.806 0.000 1.000 47 T CA 0.040 61.888 62.100 -0.420 0.000 0.977 47 T CB 0.607 69.331 68.868 -0.239 0.000 0.979 47 T HN 0.397 nan 8.240 nan 0.000 0.446 48 F N 1.437 121.427 119.950 0.068 0.000 2.601 48 F HA 0.525 5.052 4.527 0.001 0.000 0.309 48 F C -0.049 175.778 175.800 0.046 0.000 1.089 48 F CA -1.157 56.883 58.000 0.067 0.000 0.940 48 F CB 2.069 41.131 39.000 0.103 0.000 1.273 48 F HN 0.479 nan 8.300 nan 0.000 0.450 49 Q N 0.459 120.405 119.800 0.244 0.000 2.348 49 Q HA 0.816 5.156 4.340 0.000 0.000 0.271 49 Q C -1.810 174.288 176.000 0.162 0.000 1.067 49 Q CA -1.134 54.758 55.803 0.148 0.000 0.839 49 Q CB 2.500 31.298 28.738 0.101 0.000 1.354 49 Q HN 0.445 nan 8.270 nan 0.000 0.447 50 V N 2.348 122.331 119.914 0.115 0.000 2.364 50 V HA 0.153 4.273 4.120 0.000 0.000 0.272 50 V C 0.073 176.234 176.094 0.111 0.000 1.036 50 V CA -0.485 61.886 62.300 0.118 0.000 0.880 50 V CB 0.647 32.528 31.823 0.097 0.000 0.991 50 V HN 0.787 nan 8.190 nan 0.000 0.460 51 E N 2.692 122.979 120.200 0.146 0.000 2.415 51 E HA 0.136 4.486 4.350 0.000 0.000 0.262 51 E C -0.272 176.411 176.600 0.139 0.000 1.038 51 E CA -0.374 56.109 56.400 0.138 0.000 0.921 51 E CB 1.030 30.839 29.700 0.180 0.000 0.950 51 E HN 0.489 nan 8.360 nan 0.000 0.438 52 V N 4.762 124.720 119.914 0.073 0.000 2.644 52 V HA -0.038 4.082 4.120 0.000 0.000 0.305 52 V C -1.968 174.158 176.094 0.054 0.000 1.053 52 V CA -0.898 61.430 62.300 0.047 0.000 1.186 52 V CB -0.110 31.711 31.823 -0.003 0.000 0.895 52 V HN 0.618 nan 8.190 nan 0.000 0.490 53 P HA 0.312 nan 4.420 nan 0.000 0.265 53 P C 0.232 177.427 177.300 -0.175 0.000 1.193 53 P CA 0.616 63.776 63.100 0.101 0.000 0.765 53 P CB 0.577 32.361 31.700 0.141 0.000 0.823 54 G N 0.388 108.889 108.800 -0.499 0.000 2.721 54 G HA2 0.285 4.245 3.960 0.000 0.000 0.296 54 G HA3 0.285 4.245 3.960 0.000 0.000 0.296 54 G C 0.612 175.333 174.900 -0.299 0.000 1.383 54 G CA -0.421 44.458 45.100 -0.369 0.000 0.788 54 G HN 0.213 nan 8.290 nan 0.000 0.500 55 S N 0.242 115.830 115.700 -0.186 0.000 2.440 55 S HA -0.154 4.316 4.470 0.000 0.000 0.238 55 S C 2.382 176.922 174.600 -0.099 0.000 1.010 55 S CA 1.828 59.963 58.200 -0.109 0.000 0.972 55 S CB -0.111 63.040 63.200 -0.080 0.000 0.774 55 S HN 0.687 nan 8.310 nan 0.000 0.501 56 Q N 1.329 121.030 119.800 -0.165 0.000 2.369 56 Q HA -0.051 4.289 4.340 0.000 0.000 0.206 56 Q C -0.184 175.839 176.000 0.038 0.000 0.963 56 Q CA 0.921 56.669 55.803 -0.091 0.000 0.894 56 Q CB -0.571 28.082 28.738 -0.141 0.000 0.965 56 Q HN 0.665 nan 8.270 nan 0.000 0.475 57 H N 1.370 120.393 119.070 -0.078 0.000 2.525 57 H HA 0.444 5.000 4.556 0.000 0.000 0.339 57 H C 0.331 175.645 175.328 -0.024 0.000 1.109 57 H CA -0.799 55.215 56.048 -0.058 0.000 1.352 57 H CB 1.212 30.946 29.762 -0.047 0.000 1.461 57 H HN 0.245 nan 8.280 nan 0.000 0.533 58 I N -1.069 119.564 120.570 0.106 0.000 2.783 58 I HA 0.161 4.331 4.170 0.000 0.000 0.312 58 I C 0.955 177.107 176.117 0.058 0.000 0.988 58 I CA -0.750 60.591 61.300 0.067 0.000 1.182 58 I CB 1.239 39.273 38.000 0.056 0.000 1.368 58 I HN 0.525 nan 8.210 nan 0.000 0.511 59 D N 1.889 122.316 120.400 0.045 0.000 2.133 59 D HA -0.224 4.416 4.640 0.000 0.000 0.195 59 D C 2.118 178.437 176.300 0.032 0.000 0.997 59 D CA 2.358 56.380 54.000 0.037 0.000 0.840 59 D CB 0.021 40.838 40.800 0.029 0.000 0.947 59 D HN 0.770 nan 8.370 nan 0.000 0.452 60 S N -0.694 115.024 115.700 0.031 0.000 2.469 60 S HA -0.172 4.298 4.470 0.000 0.000 0.238 60 S C 1.792 176.404 174.600 0.019 0.000 0.998 60 S CA 0.768 58.984 58.200 0.026 0.000 0.957 60 S CB -0.394 62.825 63.200 0.031 0.000 0.764 60 S HN 0.395 nan 8.310 nan 0.000 0.514 61 Q N 0.584 120.391 119.800 0.012 0.000 2.432 61 Q HA 0.153 4.493 4.340 0.000 0.000 0.205 61 Q C 1.919 177.905 176.000 -0.022 0.000 0.945 61 Q CA 0.411 56.201 55.803 -0.022 0.000 0.924 61 Q CB -0.030 28.658 28.738 -0.083 0.000 1.016 61 Q HN 0.618 nan 8.270 nan 0.000 0.503 62 K N 1.104 121.511 120.400 0.011 0.000 2.026 62 K HA -0.139 4.181 4.320 0.000 0.000 0.208 62 K C 1.873 178.484 176.600 0.018 0.000 1.048 62 K CA 1.174 57.476 56.287 0.026 0.000 0.929 62 K CB 0.021 32.544 32.500 0.038 0.000 0.713 62 K HN 0.056 nan 8.250 nan 0.000 0.439 63 K N 0.435 120.844 120.400 0.016 0.000 2.147 63 K HA -0.086 4.234 4.320 0.000 0.000 0.205 63 K C 2.169 178.776 176.600 0.011 0.000 1.049 63 K CA 1.141 57.437 56.287 0.015 0.000 0.936 63 K CB -0.089 32.420 32.500 0.014 0.000 0.722 63 K HN 0.136 nan 8.250 nan 0.000 0.446 64 A N 1.318 124.141 122.820 0.005 0.000 1.969 64 A HA -0.096 4.225 4.320 0.000 0.000 0.218 64 A C 2.065 179.650 177.584 0.001 0.000 1.169 64 A CA 1.030 53.068 52.037 0.001 0.000 0.635 64 A CB -0.455 18.543 19.000 -0.003 0.000 0.810 64 A HN 0.150 nan 8.150 nan 0.000 0.445 65 I N -0.217 120.348 120.570 -0.007 0.000 2.226 65 I HA -0.220 3.950 4.170 0.000 0.000 0.245 65 I C 2.398 178.532 176.117 0.030 0.000 1.100 65 I CA 1.221 62.523 61.300 0.004 0.000 1.374 65 I CB -0.273 37.724 38.000 -0.005 0.000 1.057 65 I HN 0.268 nan 8.210 nan 0.000 0.413 66 E N 0.539 120.757 120.200 0.029 0.000 2.077 66 E HA -0.245 4.105 4.350 0.000 0.000 0.193 66 E C 2.146 178.766 176.600 0.034 0.000 0.989 66 E CA 1.014 57.435 56.400 0.035 0.000 0.800 66 E CB -0.456 29.262 29.700 0.030 0.000 0.746 66 E HN 0.438 nan 8.360 nan 0.000 0.452 67 R N 0.225 120.740 120.500 0.024 0.000 2.081 67 R HA -0.141 4.199 4.340 0.000 0.000 0.235 67 R C 2.306 178.622 176.300 0.026 0.000 1.131 67 R CA 1.663 57.775 56.100 0.021 0.000 0.960 67 R CB -0.188 30.120 30.300 0.013 0.000 0.856 67 R HN 0.076 nan 8.270 nan 0.000 0.436 68 M N 1.206 120.824 119.600 0.031 0.000 2.117 68 M HA -0.119 4.362 4.480 0.000 0.000 0.262 68 M C 1.629 177.970 176.300 0.068 0.000 1.065 68 M CA 1.822 57.146 55.300 0.040 0.000 1.114 68 M CB 0.002 32.625 32.600 0.038 0.000 1.361 68 M HN 0.010 nan 8.290 nan 0.000 0.408 69 K N -0.123 120.326 120.400 0.082 0.000 2.097 69 K HA -0.161 4.159 4.320 0.000 0.000 0.206 69 K C 1.613 178.273 176.600 0.100 0.000 1.049 69 K CA 1.534 57.898 56.287 0.129 0.000 0.933 69 K CB -0.390 32.185 32.500 0.125 0.000 0.717 69 K HN 0.376 nan 8.250 nan 0.000 0.442 70 D N 0.219 120.650 120.400 0.052 0.000 2.104 70 D HA -0.132 4.508 4.640 0.000 0.000 0.194 70 D C 1.897 178.195 176.300 -0.004 0.000 0.994 70 D CA 1.420 55.429 54.000 0.015 0.000 0.830 70 D CB -0.521 40.286 40.800 0.011 0.000 0.959 70 D HN 0.123 nan 8.370 nan 0.000 0.452 71 T N 1.160 115.723 114.554 0.015 0.000 2.708 71 T HA -0.070 4.280 4.350 0.000 0.000 0.266 71 T C 2.202 176.910 174.700 0.014 0.000 1.037 71 T CA 0.612 62.718 62.100 0.010 0.000 1.146 71 T CB -0.287 68.593 68.868 0.019 0.000 0.865 71 T HN 0.122 nan 8.240 nan 0.000 0.435 72 L N 0.468 121.722 121.223 0.052 0.000 2.083 72 L HA -0.047 4.293 4.340 0.000 0.000 0.209 72 L C 2.834 179.668 176.870 -0.061 0.000 1.083 72 L CA 1.258 56.151 54.840 0.089 0.000 0.752 72 L CB -0.525 41.677 42.059 0.237 0.000 0.899 72 L HN 0.176 nan 8.230 nan 0.000 0.433 73 R N 0.803 121.142 120.500 -0.268 0.000 2.066 73 R HA -0.173 4.167 4.340 0.000 0.000 0.232 73 R C 2.358 178.509 176.300 -0.247 0.000 1.131 73 R CA 1.584 57.307 56.100 -0.628 0.000 0.955 73 R CB -0.225 29.753 30.300 -0.537 0.000 0.851 73 R HN 0.321 nan 8.270 nan 0.000 0.432 74 I N 0.478 120.970 120.570 -0.131 0.000 2.439 74 I HA -0.122 4.048 4.170 0.000 0.000 0.251 74 I C 2.099 178.182 176.117 -0.058 0.000 1.139 74 I CA 1.151 62.403 61.300 -0.081 0.000 1.438 74 I CB -0.130 37.837 38.000 -0.055 0.000 1.085 74 I HN 0.335 nan 8.210 nan 0.000 0.427 75 A N 0.445 123.247 122.820 -0.029 0.000 1.877 75 A HA -0.322 3.999 4.320 0.000 0.000 0.216 75 A C 2.230 179.808 177.584 -0.010 0.000 1.186 75 A CA 1.932 53.967 52.037 -0.003 0.000 0.620 75 A CB -1.239 17.784 19.000 0.039 0.000 0.822 75 A HN 0.641 nan 8.150 nan 0.000 0.443 76 Y N 0.554 120.795 120.300 -0.098 0.000 2.128 76 Y HA -0.185 4.365 4.550 0.000 0.000 0.284 76 Y C 1.916 177.759 175.900 -0.095 0.000 1.154 76 Y CA 2.031 60.073 58.100 -0.097 0.000 1.149 76 Y CB -0.401 37.982 38.460 -0.129 0.000 0.976 76 Y HN 0.205 nan 8.280 nan 0.000 0.505 77 L N -0.377 120.697 121.223 -0.248 0.000 2.217 77 L HA -0.135 4.205 4.340 0.000 0.000 0.211 77 L C 2.223 178.950 176.870 -0.238 0.000 1.107 77 L CA 1.691 56.362 54.840 -0.283 0.000 0.783 77 L CB -0.729 41.264 42.059 -0.109 0.000 0.919 77 L HN 0.404 nan 8.230 nan 0.000 0.442 78 T N -4.593 109.859 114.554 -0.170 0.000 3.107 78 T HA 0.066 4.416 4.350 0.000 0.000 0.249 78 T C 0.648 175.277 174.700 -0.118 0.000 1.096 78 T CA -0.169 61.860 62.100 -0.119 0.000 1.012 78 T CB -0.023 68.802 68.868 -0.072 0.000 0.977 78 T HN 0.371 nan 8.240 nan 0.000 0.527 79 E N 0.309 120.408 120.200 -0.168 0.000 2.586 79 E HA -0.174 4.176 4.350 0.000 0.000 0.259 79 E C 0.224 176.800 176.600 -0.040 0.000 1.107 79 E CA 0.079 56.408 56.400 -0.118 0.000 0.754 79 E CB -2.117 27.520 29.700 -0.106 0.000 1.335 79 E HN 0.840 nan 8.360 nan 0.000 0.411 80 A N 1.481 124.285 122.820 -0.025 0.000 2.488 80 A HA 0.189 4.509 4.320 0.000 0.000 0.249 80 A C 0.477 178.090 177.584 0.048 0.000 1.083 80 A CA 0.106 52.148 52.037 0.008 0.000 0.768 80 A CB 0.481 19.485 19.000 0.008 0.000 1.017 80 A HN 0.225 nan 8.150 nan 0.000 0.496 81 K N 2.547 122.978 120.400 0.051 0.000 2.416 81 K HA 0.311 4.632 4.320 0.000 0.000 0.283 81 K C -0.728 175.925 176.600 0.088 0.000 1.037 81 K CA -0.193 56.143 56.287 0.081 0.000 0.995 81 K CB 0.300 32.834 32.500 0.055 0.000 0.938 81 K HN 0.440 nan 8.250 nan 0.000 0.475 82 V N 5.237 125.238 119.914 0.146 0.000 2.432 82 V HA 0.012 4.132 4.120 0.000 0.000 0.271 82 V C 1.351 177.468 176.094 0.039 0.000 1.046 82 V CA -0.114 62.260 62.300 0.122 0.000 0.945 82 V CB 1.082 33.057 31.823 0.255 0.000 0.992 82 V HN 0.961 nan 8.190 nan 0.000 0.471 83 E N 4.794 124.996 120.200 0.003 0.000 2.011 83 E HA 0.023 4.373 4.350 0.000 0.000 0.191 83 E C 0.336 176.898 176.600 -0.064 0.000 0.980 83 E CA 0.838 57.223 56.400 -0.025 0.000 0.814 83 E CB 0.377 30.066 29.700 -0.019 0.000 0.775 83 E HN 0.650 nan 8.360 nan 0.000 0.454 84 K N 0.034 120.391 120.400 -0.072 0.000 2.435 84 K HA 0.498 4.819 4.320 0.000 0.000 0.251 84 K C -1.160 175.357 176.600 -0.139 0.000 0.954 84 K CA -0.584 55.642 56.287 -0.100 0.000 0.820 84 K CB 2.284 34.740 32.500 -0.073 0.000 1.292 84 K HN 0.050 nan 8.250 nan 0.000 0.436 85 L N 1.252 122.355 121.223 -0.200 0.000 2.346 85 L HA 0.468 4.808 4.340 0.000 0.000 0.276 85 L C -0.672 176.066 176.870 -0.220 0.000 1.006 85 L CA -1.057 53.620 54.840 -0.271 0.000 0.817 85 L CB 1.885 43.617 42.059 -0.544 0.000 1.272 85 L HN 0.675 nan 8.230 nan 0.000 0.421 86 c N 5.120 123.580 118.600 -0.233 0.000 2.285 86 c HA 0.741 5.311 4.570 0.000 0.000 0.335 86 c C 0.157 174.029 174.090 -0.364 0.000 1.267 86 c CA -0.439 55.732 56.329 -0.264 0.000 1.762 86 c CB -0.082 42.254 42.510 -0.289 0.000 2.365 86 c HN 0.614 nan 8.230 nan 0.000 0.527 87 V N 4.733 124.452 119.914 -0.324 0.000 2.914 87 V HA 0.688 4.809 4.120 0.000 0.000 0.314 87 V C -0.765 175.145 176.094 -0.307 0.000 1.084 87 V CA -0.907 61.230 62.300 -0.272 0.000 0.963 87 V CB 1.661 33.439 31.823 -0.075 0.000 1.025 87 V HN 0.916 nan 8.190 nan 0.000 0.432 88 W N 3.601 124.867 121.300 -0.057 0.000 2.311 88 W HA 0.331 4.991 4.660 0.000 0.000 0.310 88 W C 0.488 176.920 176.519 -0.145 0.000 1.274 88 W CA -0.067 57.241 57.345 -0.061 0.000 1.215 88 W CB 1.269 30.720 29.460 -0.014 0.000 1.227 88 W HN 1.018 nan 8.180 nan 0.000 0.523 89 N N 1.262 119.940 118.700 -0.037 0.000 2.235 89 N HA -0.139 4.601 4.740 0.000 0.000 0.209 89 N C 0.376 175.878 175.510 -0.013 0.000 1.122 89 N CA 0.014 52.852 53.050 -0.352 0.000 0.845 89 N CB -0.501 37.735 38.487 -0.419 0.000 1.004 89 N HN 0.269 nan 8.380 nan 0.000 0.499 90 N N 0.349 119.110 118.700 0.101 0.000 2.313 90 N HA 0.031 4.771 4.740 0.000 0.000 0.207 90 N C -0.552 175.022 175.510 0.108 0.000 1.141 90 N CA 0.070 53.182 53.050 0.104 0.000 0.830 90 N CB 0.291 38.833 38.487 0.092 0.000 1.008 90 N HN 0.003 nan 8.380 nan 0.000 0.481 91 K N -0.228 120.267 120.400 0.157 0.000 2.435 91 K HA 0.467 4.788 4.320 0.000 0.000 0.251 91 K C -0.955 175.774 176.600 0.214 0.000 0.954 91 K CA -0.410 55.968 56.287 0.152 0.000 0.820 91 K CB 1.977 34.567 32.500 0.149 0.000 1.292 91 K HN -0.094 nan 8.250 nan 0.000 0.436 92 T N 2.718 117.349 114.554 0.129 0.000 2.879 92 T HA 0.422 4.772 4.350 0.000 0.000 0.290 92 T C -2.439 172.285 174.700 0.040 0.000 0.993 92 T CA -1.275 60.876 62.100 0.084 0.000 0.975 92 T CB 1.701 70.594 68.868 0.041 0.000 0.981 92 T HN 0.261 nan 8.240 nan 0.000 0.439 93 P HA 0.153 nan 4.420 nan 0.000 0.269 93 P C -0.180 177.199 177.300 0.132 0.000 1.217 93 P CA -0.373 62.714 63.100 -0.023 0.000 0.783 93 P CB 0.294 31.960 31.700 -0.057 0.000 0.898 94 H N -0.252 118.837 119.070 0.032 0.000 3.064 94 H HA 0.229 4.786 4.556 0.000 0.000 0.329 94 H C 0.424 175.894 175.328 0.236 0.000 1.020 94 H CA -0.072 56.063 56.048 0.145 0.000 1.402 94 H CB -0.338 29.516 29.762 0.155 0.000 1.379 94 H HN 0.390 nan 8.280 nan 0.000 0.594 95 A N 4.968 128.015 122.820 0.379 0.000 2.274 95 A HA 0.392 4.712 4.320 0.000 0.000 0.309 95 A C 0.368 178.152 177.584 0.334 0.000 1.226 95 A CA -0.717 51.537 52.037 0.362 0.000 0.853 95 A CB 0.128 19.364 19.000 0.392 0.000 1.146 95 A HN 0.699 nan 8.150 nan 0.000 0.518 96 I N 2.475 123.182 120.570 0.228 0.000 2.533 96 I HA 0.154 4.325 4.170 0.000 0.000 0.284 96 I C 1.315 177.443 176.117 0.018 0.000 1.109 96 I CA 0.179 61.510 61.300 0.052 0.000 1.412 96 I CB 1.410 39.428 38.000 0.031 0.000 1.396 96 I HN 0.797 nan 8.210 nan 0.000 0.543 97 A N 5.430 128.052 122.820 -0.329 0.000 1.993 97 A HA 0.705 5.025 4.320 0.000 0.000 0.207 97 A C 0.812 178.197 177.584 -0.332 0.000 1.224 97 A CA 0.727 52.411 52.037 -0.588 0.000 0.749 97 A CB 0.286 18.387 19.000 -1.498 0.000 0.884 97 A HN 0.760 nan 8.150 nan 0.000 0.467 98 A N -1.072 121.581 122.820 -0.278 0.000 2.612 98 A HA 0.677 4.998 4.320 0.000 0.000 0.293 98 A C -1.336 176.160 177.584 -0.147 0.000 1.075 98 A CA -0.243 51.686 52.037 -0.180 0.000 0.680 98 A CB 0.681 19.573 19.000 -0.180 0.000 1.279 98 A HN 0.704 nan 8.150 nan 0.000 0.411 99 I N 0.955 121.469 120.570 -0.095 0.000 2.647 99 I HA 0.700 4.870 4.170 0.000 0.000 0.295 99 I C -0.333 175.753 176.117 -0.052 0.000 1.078 99 I CA -0.346 60.910 61.300 -0.074 0.000 1.048 99 I CB 2.299 40.277 38.000 -0.036 0.000 1.239 99 I HN 0.889 nan 8.210 nan 0.000 0.421 100 S N 7.135 122.807 115.700 -0.046 0.000 2.513 100 S HA 0.750 5.220 4.470 0.000 0.000 0.299 100 S C -0.826 173.767 174.600 -0.012 0.000 1.087 100 S CA -0.881 57.301 58.200 -0.029 0.000 1.012 100 S CB 1.878 65.057 63.200 -0.034 0.000 1.044 100 S HN 0.616 nan 8.310 nan 0.000 0.485 101 M N 2.244 121.842 119.600 -0.003 0.000 2.326 101 M HA 0.761 5.241 4.480 0.000 0.000 0.306 101 M C -0.619 175.683 176.300 0.004 0.000 1.054 101 M CA -0.541 54.764 55.300 0.009 0.000 0.922 101 M CB 2.315 34.924 32.600 0.015 0.000 1.632 101 M HN 1.001 nan 8.290 nan 0.000 0.436 102 A N 2.669 125.493 122.820 0.007 0.000 2.594 102 A HA 0.631 4.951 4.320 0.000 0.000 0.295 102 A C -0.855 176.733 177.584 0.008 0.000 1.071 102 A CA -1.022 51.017 52.037 0.003 0.000 0.685 102 A CB 1.220 20.219 19.000 -0.002 0.000 1.285 102 A HN 0.985 nan 8.150 nan 0.000 0.405 103 N N 0.000 118.703 118.700 0.005 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.054 53.050 0.007 0.000 0.885 103 N CB 0.000 38.489 38.487 0.003 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667