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 2x4t_1_E DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRD 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.119 176.117 0.003 0.000 1.063 1 I CA 0.000 61.253 61.300 -0.078 0.000 1.566 1 I CB 0.000 37.885 38.000 -0.191 0.000 1.214 2 Q N 3.128 122.960 119.800 0.053 0.000 2.418 2 Q HA 0.410 4.750 4.340 -0.001 0.000 0.240 2 Q C -1.625 174.481 176.000 0.176 0.000 0.859 2 Q CA -0.786 55.113 55.803 0.160 0.000 0.916 2 Q CB 2.680 31.496 28.738 0.130 0.000 1.448 2 Q HN 0.431 nan 8.270 nan 0.000 0.439 3 R N 1.013 121.665 120.500 0.254 0.000 2.604 3 R HA 0.579 4.918 4.340 -0.001 0.000 0.287 3 R C -0.401 176.024 176.300 0.207 0.000 0.970 3 R CA -0.742 55.474 56.100 0.193 0.000 0.946 3 R CB 1.666 32.063 30.300 0.162 0.000 1.127 3 R HN 0.306 nan 8.270 nan 0.000 0.473 4 T N 3.986 118.624 114.554 0.140 0.000 2.806 4 T HA 0.261 4.610 4.350 -0.001 0.000 0.290 4 T C -2.317 172.420 174.700 0.060 0.000 0.966 4 T CA -1.456 60.709 62.100 0.107 0.000 1.060 4 T CB 1.293 70.218 68.868 0.096 0.000 0.927 4 T HN 0.264 nan 8.240 nan 0.000 0.485 5 P HA 0.219 nan 4.420 nan 0.000 0.271 5 P C -0.369 176.945 177.300 0.024 0.000 1.220 5 P CA -0.295 62.802 63.100 -0.005 0.000 0.768 5 P CB 0.475 32.045 31.700 -0.216 0.000 0.848 6 K N 2.966 123.399 120.400 0.056 0.000 2.174 6 K HA 0.511 4.831 4.320 -0.001 0.000 0.275 6 K C -0.175 176.444 176.600 0.031 0.000 1.015 6 K CA -0.401 55.912 56.287 0.044 0.000 0.933 6 K CB 0.622 33.154 32.500 0.053 0.000 1.025 6 K HN 0.423 nan 8.250 nan 0.000 0.463 7 I N 2.629 123.233 120.570 0.056 0.000 2.499 7 I HA 0.202 4.371 4.170 -0.001 0.000 0.288 7 I C -0.641 175.567 176.117 0.151 0.000 1.048 7 I CA -0.685 60.664 61.300 0.082 0.000 1.062 7 I CB 1.937 39.966 38.000 0.048 0.000 1.238 7 I HN 0.380 nan 8.210 nan 0.000 0.426 8 Q N 5.422 125.374 119.800 0.254 0.000 2.330 8 Q HA 0.608 4.947 4.340 -0.001 0.000 0.269 8 Q C -1.327 174.946 176.000 0.455 0.000 1.022 8 Q CA -0.849 55.164 55.803 0.350 0.000 0.796 8 Q CB 3.526 32.495 28.738 0.385 0.000 1.271 8 Q HN 0.416 nan 8.270 nan 0.000 0.450 9 V N 4.012 124.167 119.914 0.403 0.000 2.378 9 V HA 0.576 4.695 4.120 -0.001 0.000 0.288 9 V C -0.895 175.518 176.094 0.533 0.000 1.016 9 V CA -0.683 61.822 62.300 0.342 0.000 0.840 9 V CB -0.017 31.964 31.823 0.263 0.000 0.994 9 V HN 0.750 nan 8.190 nan 0.000 0.431 10 Y N 1.860 122.324 120.300 0.273 0.000 2.725 10 Y HA 0.818 5.368 4.550 -0.000 0.000 0.333 10 Y C -0.234 175.792 175.900 0.210 0.000 1.242 10 Y CA -1.145 57.160 58.100 0.341 0.000 1.059 10 Y CB 1.293 39.879 38.460 0.210 0.000 1.306 10 Y HN 0.507 nan 8.280 nan 0.000 0.454 11 S N 0.623 116.566 115.700 0.406 0.000 2.593 11 S HA 0.439 4.909 4.470 -0.001 0.000 0.297 11 S C 0.615 175.353 174.600 0.229 0.000 1.112 11 S CA -0.696 57.646 58.200 0.237 0.000 1.043 11 S CB 2.222 65.677 63.200 0.425 0.000 1.054 11 S HN 1.006 nan 8.310 nan 0.000 0.516 12 R N 0.727 121.290 120.500 0.106 0.000 2.073 12 R HA -0.048 4.292 4.340 -0.001 0.000 0.234 12 R C 0.189 176.364 176.300 -0.210 0.000 1.134 12 R CA 1.199 57.258 56.100 -0.069 0.000 0.952 12 R CB -0.205 29.981 30.300 -0.190 0.000 0.850 12 R HN 0.790 nan 8.270 nan 0.000 0.433 13 H N -0.481 118.688 119.070 0.166 0.000 2.676 13 H HA 0.343 4.899 4.556 -0.001 0.000 0.352 13 H C -2.291 173.131 175.328 0.157 0.000 1.193 13 H CA -2.660 53.467 56.048 0.131 0.000 1.243 13 H CB 1.007 30.828 29.762 0.099 0.000 1.751 13 H HN 0.039 nan 8.280 nan 0.000 0.567 14 P HA 0.017 nan 4.420 nan 0.000 0.265 14 P C -0.665 176.756 177.300 0.202 0.000 1.193 14 P CA 0.009 63.226 63.100 0.196 0.000 0.765 14 P CB 0.284 32.065 31.700 0.135 0.000 0.823 15 A N 3.612 126.569 122.820 0.228 0.000 2.444 15 A HA 0.165 4.485 4.320 -0.001 0.000 0.273 15 A C 0.135 177.801 177.584 0.137 0.000 1.136 15 A CA 0.059 52.244 52.037 0.247 0.000 0.799 15 A CB -0.384 18.863 19.000 0.411 0.000 1.081 15 A HN 0.528 nan 8.150 nan 0.000 0.509 16 E N 2.937 123.187 120.200 0.083 0.000 2.186 16 E HA 0.135 4.485 4.350 -0.001 0.000 0.255 16 E C -0.798 175.810 176.600 0.013 0.000 0.881 16 E CA -0.865 55.559 56.400 0.040 0.000 0.752 16 E CB 0.950 30.660 29.700 0.018 0.000 1.176 16 E HN 0.731 nan 8.360 nan 0.000 0.421 17 N N 1.503 120.221 118.700 0.030 0.000 2.293 17 N HA -0.086 4.653 4.740 -0.001 0.000 0.253 17 N C 1.134 176.637 175.510 -0.011 0.000 1.248 17 N CA 1.681 54.743 53.050 0.020 0.000 0.845 17 N CB 1.004 39.514 38.487 0.039 0.000 1.073 17 N HN 0.937 nan 8.380 nan 0.000 0.464 18 G N 1.626 110.406 108.800 -0.033 0.000 2.267 18 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.257 18 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.257 18 G C 0.034 174.892 174.900 -0.070 0.000 0.998 18 G CA 0.291 45.365 45.100 -0.043 0.000 0.620 18 G HN 0.563 nan 8.290 nan 0.000 0.529 19 K N 1.439 121.790 120.400 -0.083 0.000 2.156 19 K HA 0.558 4.877 4.320 -0.001 0.000 0.271 19 K C 0.721 177.229 176.600 -0.155 0.000 0.995 19 K CA 0.209 56.440 56.287 -0.093 0.000 0.890 19 K CB 1.585 34.047 32.500 -0.064 0.000 1.073 19 K HN 0.416 nan 8.250 nan 0.000 0.454 20 S N 2.387 118.000 115.700 -0.145 0.000 2.585 20 S HA 0.252 4.721 4.470 -0.001 0.000 0.273 20 S C 0.019 174.526 174.600 -0.154 0.000 1.339 20 S CA -0.356 57.725 58.200 -0.197 0.000 1.028 20 S CB 0.762 63.875 63.200 -0.144 0.000 0.906 20 S HN 0.669 nan 8.310 nan 0.000 0.528 21 N N -0.121 118.448 118.700 -0.218 0.000 3.364 21 N HA 0.525 5.265 4.740 -0.001 0.000 0.294 21 N C -2.191 173.359 175.510 0.066 0.000 1.562 21 N CA -0.780 52.282 53.050 0.019 0.000 0.862 21 N CB 1.034 39.493 38.487 -0.047 0.000 1.691 21 N HN 0.645 nan 8.380 nan 0.000 0.572 22 F N 0.875 120.973 119.950 0.247 0.000 2.507 22 F HA 0.496 5.022 4.527 -0.001 0.000 0.325 22 F C -0.129 175.688 175.800 0.027 0.000 1.116 22 F CA -0.788 57.321 58.000 0.181 0.000 0.930 22 F CB 1.614 40.648 39.000 0.056 0.000 1.146 22 F HN 0.215 nan 8.300 nan 0.000 0.447 23 L N 5.052 126.166 121.223 -0.181 0.000 2.276 23 L HA 0.476 4.816 4.340 -0.001 0.000 0.286 23 L C -0.768 175.896 176.870 -0.343 0.000 1.061 23 L CA -0.145 54.276 54.840 -0.699 0.000 0.807 23 L CB 0.262 41.480 42.059 -1.401 0.000 1.177 23 L HN 0.452 nan 8.230 nan 0.000 0.429 24 N N 3.524 121.956 118.700 -0.447 0.000 2.405 24 N HA 0.424 5.163 4.740 -0.001 0.000 0.299 24 N C -1.364 173.948 175.510 -0.331 0.000 1.075 24 N CA -0.339 52.445 53.050 -0.442 0.000 0.884 24 N CB 1.793 39.684 38.487 -0.992 0.000 1.194 24 N HN 0.621 nan 8.380 nan 0.000 0.491 25 c N 3.663 122.239 118.600 -0.039 0.000 2.547 25 c HA 0.372 4.942 4.570 -0.001 0.000 0.327 25 c C -1.177 173.101 174.090 0.314 0.000 1.076 25 c CA -0.791 55.604 56.329 0.110 0.000 1.390 25 c CB -1.424 41.122 42.510 0.059 0.000 1.918 25 c HN 0.679 nan 8.230 nan 0.000 0.438 26 Y N 6.885 127.342 120.300 0.261 0.000 2.454 26 Y HA 0.547 5.097 4.550 -0.001 0.000 0.345 26 Y C 0.037 176.104 175.900 0.277 0.000 0.970 26 Y CA -0.587 57.708 58.100 0.325 0.000 1.204 26 Y CB 0.995 39.706 38.460 0.418 0.000 1.122 26 Y HN 0.666 nan 8.280 nan 0.000 0.514 27 V N 3.765 123.663 119.914 -0.026 0.000 2.427 27 V HA 0.925 5.044 4.120 -0.001 0.000 0.286 27 V C -0.424 175.625 176.094 -0.076 0.000 1.034 27 V CA -0.144 62.114 62.300 -0.071 0.000 0.893 27 V CB 0.829 32.615 31.823 -0.063 0.000 0.982 27 V HN 0.824 nan 8.190 nan 0.000 0.452 28 S N 1.864 117.558 115.700 -0.011 0.000 2.596 28 S HA 0.830 5.300 4.470 -0.001 0.000 0.270 28 S C 0.551 175.263 174.600 0.186 0.000 1.155 28 S CA -0.040 58.209 58.200 0.081 0.000 0.827 28 S CB 1.222 64.291 63.200 -0.218 0.000 1.130 28 S HN 2.633 nan 8.310 nan 0.000 0.467 29 G N 0.424 109.293 108.800 0.115 0.000 2.160 29 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.251 29 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.251 29 G C -0.244 174.716 174.900 0.100 0.000 1.008 29 G CA 0.576 45.722 45.100 0.076 0.000 0.724 29 G HN 1.660 nan 8.290 nan 0.000 0.514 30 F N -0.892 119.070 119.950 0.021 0.000 2.450 30 F HA 0.920 5.447 4.527 -0.001 0.000 0.328 30 F C 0.108 175.990 175.800 0.137 0.000 1.068 30 F CA -1.967 56.000 58.000 -0.054 0.000 1.007 30 F CB 1.430 40.210 39.000 -0.367 0.000 1.251 30 F HN 0.184 nan 8.300 nan 0.000 0.492 31 H N 1.118 120.365 119.070 0.294 0.000 3.151 31 H HA 0.300 4.855 4.556 -0.001 0.000 0.333 31 H C -2.961 172.643 175.328 0.460 0.000 1.093 31 H CA -1.454 54.788 56.048 0.324 0.000 1.342 31 H CB 2.894 32.704 29.762 0.080 0.000 1.983 31 H HN 0.463 nan 8.280 nan 0.000 0.503 32 P HA 0.030 nan 4.420 nan 0.000 0.296 32 P C 0.721 178.286 177.300 0.441 0.000 1.295 32 P CA 0.056 63.390 63.100 0.390 0.000 0.754 32 P CB 0.732 32.597 31.700 0.275 0.000 1.311 33 S N -2.796 112.996 115.700 0.153 0.000 2.478 33 S HA -0.007 4.463 4.470 -0.001 0.000 0.222 33 S C 0.164 174.873 174.600 0.182 0.000 1.008 33 S CA 0.061 58.224 58.200 -0.061 0.000 0.928 33 S CB -1.215 61.490 63.200 -0.825 0.000 0.781 33 S HN 0.312 nan 8.310 nan 0.000 0.518 34 D N 1.708 122.188 120.400 0.134 0.000 2.389 34 D HA 0.442 5.082 4.640 -0.001 0.000 0.263 34 D C -0.523 175.849 176.300 0.119 0.000 1.255 34 D CA 0.553 54.598 54.000 0.075 0.000 0.914 34 D CB 0.349 41.160 40.800 0.018 0.000 1.116 34 D HN 0.409 nan 8.370 nan 0.000 0.502 35 I N 1.163 121.739 120.570 0.010 0.000 2.894 35 I HA 0.297 4.466 4.170 -0.001 0.000 0.302 35 I C -1.224 174.813 176.117 -0.133 0.000 1.188 35 I CA -0.884 60.353 61.300 -0.105 0.000 1.014 35 I CB 1.983 39.695 38.000 -0.480 0.000 1.242 35 I HN 0.154 nan 8.210 nan 0.000 0.430 36 E N 5.374 125.476 120.200 -0.163 0.000 2.186 36 E HA 0.464 4.814 4.350 -0.001 0.000 0.255 36 E C -1.494 174.940 176.600 -0.276 0.000 0.881 36 E CA -0.457 55.838 56.400 -0.175 0.000 0.752 36 E CB 2.269 31.901 29.700 -0.113 0.000 1.176 36 E HN 0.243 nan 8.360 nan 0.000 0.421 37 V N 3.471 123.109 119.914 -0.459 0.000 2.448 37 V HA 0.384 4.504 4.120 -0.001 0.000 0.295 37 V C -0.451 175.328 176.094 -0.525 0.000 1.025 37 V CA -0.813 61.093 62.300 -0.657 0.000 0.859 37 V CB 1.729 32.740 31.823 -1.353 0.000 0.988 37 V HN 0.619 nan 8.190 nan 0.000 0.431 38 D N 3.656 123.867 120.400 -0.316 0.000 2.433 38 D HA 0.646 5.286 4.640 -0.001 0.000 0.236 38 D C -0.677 175.532 176.300 -0.151 0.000 1.026 38 D CA -0.328 53.556 54.000 -0.192 0.000 0.884 38 D CB 2.723 43.452 40.800 -0.119 0.000 1.384 38 D HN 0.283 nan 8.370 nan 0.000 0.477 39 L N 1.274 122.439 121.223 -0.096 0.000 2.329 39 L HA 0.513 4.853 4.340 -0.001 0.000 0.279 39 L C -0.435 176.413 176.870 -0.037 0.000 1.014 39 L CA -0.780 54.020 54.840 -0.068 0.000 0.814 39 L CB 1.335 43.348 42.059 -0.076 0.000 1.257 39 L HN 0.100 nan 8.230 nan 0.000 0.424 40 L N 3.041 124.254 121.223 -0.017 0.000 2.334 40 L HA 0.559 4.899 4.340 -0.001 0.000 0.273 40 L C -0.293 176.554 176.870 -0.038 0.000 1.013 40 L CA -0.705 54.121 54.840 -0.023 0.000 0.816 40 L CB 1.927 43.971 42.059 -0.025 0.000 1.278 40 L HN 0.500 nan 8.230 nan 0.000 0.431 41 K N 2.491 122.819 120.400 -0.119 0.000 2.521 41 K HA 0.314 4.633 4.320 -0.001 0.000 0.248 41 K C -0.511 175.929 176.600 -0.267 0.000 0.978 41 K CA -0.331 55.742 56.287 -0.357 0.000 0.947 41 K CB 0.353 32.672 32.500 -0.302 0.000 1.165 41 K HN 0.736 nan 8.250 nan 0.000 0.445 42 N N 2.762 121.313 118.700 -0.248 0.000 2.776 42 N HA -0.183 4.557 4.740 -0.001 0.000 0.249 42 N C 0.108 175.572 175.510 -0.077 0.000 1.111 42 N CA 0.834 53.804 53.050 -0.134 0.000 0.711 42 N CB -0.945 37.466 38.487 -0.127 0.000 1.065 42 N HN 0.995 nan 8.380 nan 0.000 0.556 43 G N -0.733 108.028 108.800 -0.064 0.000 2.212 43 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.255 43 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.255 43 G C -0.408 174.468 174.900 -0.040 0.000 1.062 43 G CA 0.589 45.666 45.100 -0.038 0.000 0.815 43 G HN 0.538 nan 8.290 nan 0.000 0.497 44 E N -1.178 118.993 120.200 -0.049 0.000 2.356 44 E HA 0.516 4.866 4.350 -0.001 0.000 0.275 44 E C 0.176 176.753 176.600 -0.037 0.000 0.904 44 E CA -1.052 55.324 56.400 -0.040 0.000 0.757 44 E CB 1.568 31.244 29.700 -0.040 0.000 1.232 44 E HN 0.316 nan 8.360 nan 0.000 0.442 45 R N 2.674 123.156 120.500 -0.030 0.000 2.491 45 R HA 0.239 4.578 4.340 -0.001 0.000 0.283 45 R C -0.496 175.793 176.300 -0.018 0.000 1.072 45 R CA -0.109 55.975 56.100 -0.028 0.000 1.048 45 R CB 0.384 30.668 30.300 -0.027 0.000 0.983 45 R HN 0.514 nan 8.270 nan 0.000 0.450 46 I N 3.804 124.366 120.570 -0.014 0.000 2.395 46 I HA 0.029 4.198 4.170 -0.001 0.000 0.289 46 I C 1.205 177.322 176.117 -0.001 0.000 1.023 46 I CA 0.061 61.361 61.300 -0.001 0.000 1.350 46 I CB 1.708 39.712 38.000 0.006 0.000 1.409 46 I HN 0.813 nan 8.210 nan 0.000 0.507 47 E N 4.188 124.391 120.200 0.004 0.000 2.140 47 E HA 0.015 4.364 4.350 -0.001 0.000 0.191 47 E C 0.506 177.111 176.600 0.008 0.000 0.973 47 E CA 0.574 56.977 56.400 0.005 0.000 0.829 47 E CB 0.413 30.116 29.700 0.004 0.000 0.781 47 E HN 0.418 nan 8.360 nan 0.000 0.466 48 K N 1.268 121.673 120.400 0.008 0.000 3.001 48 K HA 0.180 4.499 4.320 -0.001 0.000 0.257 48 K C -1.150 175.450 176.600 -0.000 0.000 1.290 48 K CA -0.300 55.991 56.287 0.007 0.000 1.252 48 K CB 0.970 33.478 32.500 0.012 0.000 1.656 48 K HN -0.073 nan 8.250 nan 0.000 0.351 49 V N 1.071 120.981 119.914 -0.006 0.000 2.472 49 V HA 0.252 4.372 4.120 -0.001 0.000 0.290 49 V C 0.261 176.300 176.094 -0.092 0.000 1.037 49 V CA -0.693 61.590 62.300 -0.028 0.000 0.908 49 V CB 1.675 33.515 31.823 0.029 0.000 0.985 49 V HN 0.408 nan 8.190 nan 0.000 0.454 50 E N 1.721 121.722 120.200 -0.332 0.000 2.316 50 E HA 0.728 5.077 4.350 -0.001 0.000 0.258 50 E C -1.434 174.690 176.600 -0.794 0.000 0.952 50 E CA -0.834 55.233 56.400 -0.555 0.000 0.818 50 E CB 2.315 31.624 29.700 -0.650 0.000 1.260 50 E HN 0.997 nan 8.360 nan 0.000 0.416 51 H N -2.420 116.255 119.070 -0.658 0.000 2.996 51 H HA 0.421 4.976 4.556 -0.001 0.000 0.368 51 H C -0.734 174.461 175.328 -0.222 0.000 1.185 51 H CA -1.029 54.625 56.048 -0.656 0.000 1.160 51 H CB 0.775 29.773 29.762 -1.274 0.000 1.820 51 H HN 0.428 nan 8.280 nan 0.000 0.547 52 S N 1.032 116.795 115.700 0.106 0.000 2.612 52 S HA 0.070 4.539 4.470 -0.001 0.000 0.253 52 S C -0.231 174.441 174.600 0.119 0.000 1.346 52 S CA -0.498 57.790 58.200 0.146 0.000 0.976 52 S CB 0.321 63.641 63.200 0.200 0.000 0.949 52 S HN 0.701 nan 8.310 nan 0.000 0.584 53 D N 0.647 121.092 120.400 0.075 0.000 2.256 53 D HA 0.238 4.878 4.640 -0.001 0.000 0.250 53 D C -0.061 176.253 176.300 0.023 0.000 1.093 53 D CA -0.449 53.583 54.000 0.053 0.000 0.882 53 D CB 0.834 41.648 40.800 0.022 0.000 1.185 53 D HN 0.457 nan 8.370 nan 0.000 0.437 54 L N 2.080 123.309 121.223 0.009 0.000 2.615 54 L HA 0.032 4.371 4.340 -0.001 0.000 0.271 54 L C 0.241 177.072 176.870 -0.066 0.000 1.183 54 L CA 0.999 55.811 54.840 -0.047 0.000 0.933 54 L CB 0.051 42.053 42.059 -0.095 0.000 1.199 54 L HN 0.244 nan 8.230 nan 0.000 0.487 55 S N 3.834 119.389 115.700 -0.241 0.000 2.811 55 S HA 0.915 5.385 4.470 -0.001 0.000 0.311 55 S C -1.057 173.311 174.600 -0.386 0.000 1.152 55 S CA -0.448 57.511 58.200 -0.401 0.000 0.864 55 S CB 0.945 63.827 63.200 -0.532 0.000 1.226 55 S HN 0.502 nan 8.310 nan 0.000 0.541 56 F N -1.142 118.652 119.950 -0.260 0.000 2.686 56 F HA 0.776 5.303 4.527 -0.001 0.000 0.311 56 F C -0.124 175.732 175.800 0.092 0.000 1.128 56 F CA -0.972 56.957 58.000 -0.118 0.000 0.946 56 F CB 0.697 39.591 39.000 -0.176 0.000 1.336 56 F HN 0.401 nan 8.300 nan 0.000 0.457 57 S N 0.237 116.130 115.700 0.322 0.000 2.566 57 S HA 0.308 4.778 4.470 -0.001 0.000 0.277 57 S C 1.004 175.599 174.600 -0.008 0.000 1.150 57 S CA -0.727 57.572 58.200 0.164 0.000 1.032 57 S CB 0.737 64.013 63.200 0.127 0.000 1.157 57 S HN 0.721 nan 8.310 nan 0.000 0.507 58 K N 0.754 121.103 120.400 -0.085 0.000 2.155 58 K HA -0.091 4.229 4.320 -0.001 0.000 0.203 58 K C 0.501 176.921 176.600 -0.300 0.000 1.052 58 K CA 1.316 57.480 56.287 -0.206 0.000 0.948 58 K CB -0.326 32.097 32.500 -0.129 0.000 0.728 58 K HN 0.587 nan 8.250 nan 0.000 0.448 59 D N -1.819 118.491 120.400 -0.149 0.000 2.319 59 D HA -0.090 4.549 4.640 -0.001 0.000 0.230 59 D C -0.129 176.201 176.300 0.049 0.000 1.094 59 D CA -0.104 53.857 54.000 -0.065 0.000 0.856 59 D CB -0.524 40.283 40.800 0.011 0.000 0.915 59 D HN 0.310 nan 8.370 nan 0.000 0.517 60 W N 0.217 121.496 121.300 -0.036 0.000 1.828 60 W HA -0.292 4.367 4.660 -0.000 0.000 0.253 60 W C 0.436 176.730 176.519 -0.375 0.000 1.019 60 W CA 0.564 57.781 57.345 -0.213 0.000 0.447 60 W CB -2.468 26.819 29.460 -0.288 0.000 2.033 60 W HN 0.176 nan 8.180 nan 0.000 1.268 61 S N 0.643 116.313 115.700 -0.050 0.000 2.585 61 S HA 0.577 5.047 4.470 -0.001 0.000 0.273 61 S C -0.187 174.177 174.600 -0.393 0.000 1.339 61 S CA -0.537 57.537 58.200 -0.210 0.000 1.028 61 S CB 0.865 64.036 63.200 -0.048 0.000 0.906 61 S HN 0.055 nan 8.310 nan 0.000 0.528 62 F N 1.396 121.044 119.950 -0.502 0.000 2.377 62 F HA 0.580 5.107 4.527 -0.000 0.000 0.328 62 F C 0.186 175.649 175.800 -0.562 0.000 1.094 62 F CA -0.799 56.799 58.000 -0.670 0.000 1.093 62 F CB 0.818 39.174 39.000 -1.074 0.000 1.214 62 F HN 0.751 nan 8.300 nan 0.000 0.518 63 Y N -0.190 120.141 120.300 0.051 0.000 2.534 63 Y HA 0.857 5.407 4.550 -0.000 0.000 0.345 63 Y C -2.011 174.052 175.900 0.273 0.000 1.031 63 Y CA -1.931 56.261 58.100 0.154 0.000 1.022 63 Y CB 1.276 39.784 38.460 0.080 0.000 1.292 63 Y HN 0.503 nan 8.280 nan 0.000 0.459 64 L N 3.592 125.102 121.223 0.479 0.000 2.472 64 L HA 0.473 4.812 4.340 -0.001 0.000 0.260 64 L C -1.726 175.425 176.870 0.468 0.000 0.963 64 L CA -1.066 54.006 54.840 0.386 0.000 0.829 64 L CB 2.607 44.841 42.059 0.293 0.000 1.348 64 L HN 0.750 nan 8.230 nan 0.000 0.408 65 L N 2.315 123.785 121.223 0.411 0.000 2.296 65 L HA 0.525 4.865 4.340 -0.001 0.000 0.286 65 L C -1.341 175.669 176.870 0.233 0.000 1.023 65 L CA 0.083 55.191 54.840 0.446 0.000 0.812 65 L CB 1.052 43.364 42.059 0.421 0.000 1.223 65 L HN 0.279 nan 8.230 nan 0.000 0.421 66 Y N 5.176 125.609 120.300 0.221 0.000 2.387 66 Y HA 0.612 5.162 4.550 -0.001 0.000 0.336 66 Y C -0.709 175.247 175.900 0.093 0.000 1.067 66 Y CA -0.218 57.925 58.100 0.071 0.000 1.114 66 Y CB 1.557 40.022 38.460 0.008 0.000 1.208 66 Y HN 0.606 nan 8.280 nan 0.000 0.458 67 Y N -0.842 119.545 120.300 0.146 0.000 2.571 67 Y HA 0.795 5.344 4.550 -0.001 0.000 0.341 67 Y C -0.944 175.033 175.900 0.128 0.000 1.076 67 Y CA -1.283 56.872 58.100 0.092 0.000 1.029 67 Y CB 1.922 40.435 38.460 0.088 0.000 1.308 67 Y HN 0.497 nan 8.280 nan 0.000 0.461 68 T N 1.000 115.720 114.554 0.276 0.000 3.012 68 T HA 0.236 4.585 4.350 -0.001 0.000 0.330 68 T C -1.548 173.148 174.700 -0.007 0.000 1.321 68 T CA -0.639 61.550 62.100 0.148 0.000 1.067 68 T CB 1.545 70.410 68.868 -0.005 0.000 1.235 68 T HN 0.869 nan 8.240 nan 0.000 0.479 69 E N 2.593 122.637 120.200 -0.261 0.000 2.414 69 E HA 0.520 4.870 4.350 -0.001 0.000 0.263 69 E C -0.567 175.939 176.600 -0.157 0.000 1.000 69 E CA 0.106 56.098 56.400 -0.681 0.000 0.914 69 E CB 0.386 29.736 29.700 -0.584 0.000 0.948 69 E HN 0.484 nan 8.360 nan 0.000 0.444 70 F N -0.315 119.380 119.950 -0.425 0.000 2.807 70 F HA 0.473 5.000 4.527 -0.001 0.000 0.316 70 F C -1.627 174.021 175.800 -0.254 0.000 1.162 70 F CA -0.919 56.906 58.000 -0.292 0.000 0.910 70 F CB 1.537 40.319 39.000 -0.363 0.000 1.314 70 F HN 0.143 nan 8.300 nan 0.000 0.454 71 T N 2.842 116.991 114.554 -0.675 0.000 2.840 71 T HA 0.467 4.817 4.350 -0.001 0.000 0.287 71 T C -2.943 171.398 174.700 -0.598 0.000 0.991 71 T CA -1.308 60.389 62.100 -0.671 0.000 0.964 71 T CB 1.670 70.374 68.868 -0.273 0.000 0.954 71 T HN 0.355 nan 8.240 nan 0.000 0.438 72 P HA 0.316 nan 4.420 nan 0.000 0.271 72 P C -0.150 177.173 177.300 0.038 0.000 1.216 72 P CA -0.220 62.782 63.100 -0.163 0.000 0.776 72 P CB 0.494 32.193 31.700 -0.002 0.000 0.881 73 T N -2.171 112.499 114.554 0.195 0.000 2.887 73 T HA 0.316 4.666 4.350 -0.001 0.000 0.292 73 T C 0.981 175.784 174.700 0.172 0.000 1.087 73 T CA -0.701 61.487 62.100 0.147 0.000 1.009 73 T CB 1.630 70.579 68.868 0.136 0.000 1.203 73 T HN 0.370 nan 8.240 nan 0.000 0.518 74 E N 0.502 120.768 120.200 0.111 0.000 2.051 74 E HA -0.152 4.198 4.350 -0.001 0.000 0.192 74 E C 1.833 178.498 176.600 0.108 0.000 0.991 74 E CA 1.175 57.632 56.400 0.094 0.000 0.799 74 E CB 0.007 29.742 29.700 0.058 0.000 0.748 74 E HN 0.587 nan 8.360 nan 0.000 0.449 75 K N 0.529 120.990 120.400 0.101 0.000 1.967 75 K HA -0.078 4.242 4.320 -0.001 0.000 0.212 75 K C 0.152 176.819 176.600 0.111 0.000 1.044 75 K CA 0.996 57.334 56.287 0.085 0.000 0.942 75 K CB -0.293 32.242 32.500 0.058 0.000 0.726 75 K HN 0.182 nan 8.250 nan 0.000 0.440 76 D N 2.794 123.278 120.400 0.141 0.000 2.520 76 D HA -0.036 4.603 4.640 -0.001 0.000 0.243 76 D C -0.430 175.962 176.300 0.154 0.000 1.160 76 D CA 0.849 54.889 54.000 0.067 0.000 0.877 76 D CB 0.425 41.239 40.800 0.024 0.000 1.150 76 D HN 0.155 nan 8.370 nan 0.000 0.494 77 E N 1.951 122.161 120.200 0.016 0.000 2.115 77 E HA 0.241 4.590 4.350 -0.001 0.000 0.282 77 E C -0.602 176.016 176.600 0.029 0.000 0.987 77 E CA -0.464 56.019 56.400 0.138 0.000 0.797 77 E CB 0.819 30.569 29.700 0.083 0.000 1.086 77 E HN 0.367 nan 8.360 nan 0.000 0.397 78 Y N 1.324 121.806 120.300 0.304 0.000 2.420 78 Y HA 0.671 5.220 4.550 -0.001 0.000 0.334 78 Y C 0.409 176.415 175.900 0.177 0.000 1.094 78 Y CA -0.761 57.434 58.100 0.159 0.000 1.126 78 Y CB 1.851 40.291 38.460 -0.034 0.000 1.217 78 Y HN 0.564 nan 8.280 nan 0.000 0.462 79 A N 0.638 123.579 122.820 0.202 0.000 2.588 79 A HA 0.703 5.023 4.320 -0.001 0.000 0.290 79 A C -1.878 175.741 177.584 0.057 0.000 1.136 79 A CA -0.715 51.408 52.037 0.143 0.000 0.681 79 A CB 1.123 20.186 19.000 0.103 0.000 1.282 79 A HN 0.793 nan 8.150 nan 0.000 0.421 80 c N 0.127 118.752 118.600 0.040 0.000 2.507 80 c HA 0.869 5.439 4.570 -0.001 0.000 0.319 80 c C -0.171 173.900 174.090 -0.032 0.000 1.208 80 c CA -0.417 55.904 56.329 -0.013 0.000 1.619 80 c CB 0.861 43.373 42.510 0.002 0.000 2.230 80 c HN 0.849 nan 8.230 nan 0.000 0.492 81 R N 4.061 124.515 120.500 -0.076 0.000 2.476 81 R HA 0.753 5.092 4.340 -0.001 0.000 0.305 81 R C -1.884 174.341 176.300 -0.124 0.000 0.965 81 R CA -0.327 55.726 56.100 -0.078 0.000 0.867 81 R CB 1.579 31.840 30.300 -0.065 0.000 1.176 81 R HN 0.623 nan 8.270 nan 0.000 0.447 82 V N 4.649 124.499 119.914 -0.106 0.000 2.444 82 V HA 0.373 4.493 4.120 -0.001 0.000 0.294 82 V C -0.550 175.490 176.094 -0.090 0.000 1.022 82 V CA -0.963 61.255 62.300 -0.137 0.000 0.850 82 V CB 1.713 33.452 31.823 -0.140 0.000 0.992 82 V HN 0.693 nan 8.190 nan 0.000 0.426 83 N N 3.354 121.998 118.700 -0.093 0.000 2.342 83 N HA 0.470 5.210 4.740 -0.001 0.000 0.293 83 N C -1.358 174.154 175.510 0.002 0.000 1.026 83 N CA -0.302 52.722 53.050 -0.043 0.000 0.857 83 N CB 1.778 40.236 38.487 -0.049 0.000 1.256 83 N HN 0.933 nan 8.380 nan 0.000 0.484 84 H N 1.840 120.859 119.070 -0.086 0.000 2.990 84 H HA 0.184 4.740 4.556 -0.000 0.000 0.343 84 H C 0.083 175.401 175.328 -0.015 0.000 1.270 84 H CA -0.520 55.489 56.048 -0.065 0.000 1.118 84 H CB 1.978 31.692 29.762 -0.081 0.000 1.861 84 H HN 0.244 nan 8.280 nan 0.000 0.544 85 V N 1.989 121.548 119.914 -0.593 0.000 2.358 85 V HA -0.203 3.916 4.120 -0.001 0.000 0.246 85 V C 2.285 178.328 176.094 -0.086 0.000 1.047 85 V CA 2.989 65.115 62.300 -0.291 0.000 1.035 85 V CB -0.640 31.004 31.823 -0.299 0.000 0.658 85 V HN 0.945 nan 8.190 nan 0.000 0.452 86 T N -1.607 112.979 114.554 0.052 0.000 3.098 86 T HA 0.029 4.379 4.350 -0.001 0.000 0.266 86 T C 0.672 175.444 174.700 0.120 0.000 1.145 86 T CA 0.479 62.673 62.100 0.157 0.000 1.092 86 T CB -0.585 68.453 68.868 0.283 0.000 0.908 86 T HN 0.362 nan 8.240 nan 0.000 0.526 87 L N 2.670 123.957 121.223 0.107 0.000 2.257 87 L HA 0.344 4.683 4.340 -0.001 0.000 0.290 87 L C 1.828 178.715 176.870 0.029 0.000 1.044 87 L CA -0.510 54.370 54.840 0.066 0.000 0.810 87 L CB 1.400 43.499 42.059 0.066 0.000 1.193 87 L HN 0.254 nan 8.230 nan 0.000 0.425 88 S N 3.011 118.725 115.700 0.024 0.000 2.400 88 S HA -0.153 4.316 4.470 -0.001 0.000 0.232 88 S C 0.532 175.134 174.600 0.004 0.000 1.025 88 S CA 0.937 59.144 58.200 0.011 0.000 0.993 88 S CB -0.016 63.192 63.200 0.012 0.000 0.808 88 S HN 0.770 nan 8.310 nan 0.000 0.478 89 Q N -0.686 119.118 119.800 0.005 0.000 2.426 89 Q HA 0.526 4.865 4.340 -0.001 0.000 0.278 89 Q C -3.435 172.563 176.000 -0.003 0.000 1.007 89 Q CA -2.396 53.406 55.803 -0.002 0.000 0.850 89 Q CB 0.514 29.251 28.738 -0.002 0.000 1.427 89 Q HN -0.029 nan 8.270 nan 0.000 0.391 90 P HA -0.100 nan 4.420 nan 0.000 0.259 90 P C -1.054 176.237 177.300 -0.015 0.000 1.155 90 P CA 0.547 63.635 63.100 -0.021 0.000 0.759 90 P CB 0.355 32.039 31.700 -0.027 0.000 0.753 91 K N 3.780 124.169 120.400 -0.018 0.000 2.156 91 K HA 0.472 4.792 4.320 -0.001 0.000 0.271 91 K C -0.437 176.156 176.600 -0.013 0.000 0.995 91 K CA -0.634 55.647 56.287 -0.009 0.000 0.890 91 K CB 0.642 33.139 32.500 -0.004 0.000 1.073 91 K HN 0.418 nan 8.250 nan 0.000 0.454 92 I N 3.935 124.505 120.570 0.001 0.000 2.436 92 I HA 0.258 4.427 4.170 -0.001 0.000 0.289 92 I C -0.858 175.275 176.117 0.027 0.000 1.010 92 I CA -1.157 60.148 61.300 0.008 0.000 1.098 92 I CB 2.058 40.062 38.000 0.008 0.000 1.266 92 I HN 0.215 nan 8.210 nan 0.000 0.434 93 V N 6.405 126.344 119.914 0.042 0.000 2.376 93 V HA 0.293 4.413 4.120 -0.001 0.000 0.287 93 V C 0.136 176.293 176.094 0.104 0.000 1.015 93 V CA -0.950 61.391 62.300 0.069 0.000 0.834 93 V CB 1.504 33.375 31.823 0.079 0.000 1.001 93 V HN 0.677 nan 8.190 nan 0.000 0.428 94 K N 2.866 123.331 120.400 0.108 0.000 2.286 94 K HA 0.138 4.458 4.320 -0.001 0.000 0.256 94 K C -0.522 176.215 176.600 0.228 0.000 0.999 94 K CA -0.155 56.222 56.287 0.151 0.000 0.908 94 K CB 0.897 33.461 32.500 0.105 0.000 0.981 94 K HN 0.700 nan 8.250 nan 0.000 0.500 95 W N 3.217 124.570 121.300 0.087 0.000 2.283 95 W HA 0.151 4.811 4.660 -0.001 0.000 0.317 95 W C -0.901 175.683 176.519 0.109 0.000 1.042 95 W CA -0.679 56.724 57.345 0.097 0.000 1.348 95 W CB 0.614 30.128 29.460 0.090 0.000 1.216 95 W HN 0.382 nan 8.180 nan 0.000 0.404 96 D N 6.085 126.285 120.400 -0.333 0.000 2.524 96 D HA 0.063 4.703 4.640 -0.001 0.000 0.222 96 D C 1.723 177.635 176.300 -0.646 0.000 1.142 96 D CA -0.117 53.620 54.000 -0.440 0.000 0.973 96 D CB 0.483 41.185 40.800 -0.163 0.000 1.025 96 D HN 0.682 nan 8.370 nan 0.000 0.519 97 R N 1.487 121.244 120.500 -1.239 0.000 2.133 97 R HA -0.166 4.174 4.340 -0.001 0.000 0.245 97 R C 0.311 176.463 176.300 -0.247 0.000 1.137 97 R CA 0.913 56.551 56.100 -0.769 0.000 0.947 97 R CB -0.335 29.500 30.300 -0.774 0.000 0.865 97 R HN 0.170 nan 8.270 nan 0.000 0.437 98 D N 0.000 120.262 120.400 -0.229 0.000 6.856 98 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 98 D CA 0.000 53.938 54.000 -0.104 0.000 0.868 98 D CB 0.000 40.750 40.800 -0.083 0.000 0.688 98 D HN 0.000 nan 8.370 nan 0.000 0.683