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 1if1_1_A DATA FIRST_RESID 7 DATA SEQUENCE RMRPWLEMQI NSNQIPGLIW INKEEMIFQI PWKHAAKHGW DINKDACLFR DATA SEQUENCE SWAIHTGRYK AGEKEPDPKT WKANFRCAMN SLPDIEEVKD QSRNKGSSAV DATA SEQUENCE RVYRM 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.292 176.300 -0.013 0.000 0.893 7 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 7 R CB 0.000 30.306 30.300 0.010 0.000 0.687 8 M N -2.635 116.946 119.600 -0.031 0.000 7.119 8 M HA -0.087 4.393 4.480 -0.001 0.000 0.157 8 M C -0.161 176.005 176.300 -0.222 0.000 0.628 8 M CA 1.146 56.379 55.300 -0.112 0.000 1.296 8 M CB -1.372 31.227 32.600 -0.001 0.000 0.551 8 M HN 1.860 nan 8.290 nan 0.000 0.190 9 R N 1.379 121.626 120.500 -0.423 0.000 3.024 9 R HA 1.007 5.347 4.340 -0.001 0.000 0.224 9 R C -2.805 173.201 176.300 -0.490 0.000 1.490 9 R CA -0.468 55.408 56.100 -0.373 0.000 1.057 9 R CB -1.153 28.950 30.300 -0.329 0.000 1.723 9 R HN 0.733 nan 8.270 nan 0.000 0.520 10 P HA 0.393 nan 4.420 nan 0.000 0.278 10 P C -1.055 176.104 177.300 -0.234 0.000 1.266 10 P CA -0.626 62.368 63.100 -0.176 0.000 0.807 10 P CB 0.460 32.184 31.700 0.040 0.000 1.094 11 W N -0.433 120.969 121.300 0.170 0.000 2.485 11 W HA 0.332 4.992 4.660 -0.000 0.000 0.364 11 W C 1.681 178.340 176.519 0.233 0.000 1.171 11 W CA -0.815 56.654 57.345 0.208 0.000 1.304 11 W CB 0.300 29.835 29.460 0.125 0.000 1.335 11 W HN 0.250 nan 8.180 nan 0.000 0.643 12 L N 1.458 123.015 121.223 0.556 0.000 2.064 12 L HA -0.388 3.951 4.340 -0.001 0.000 0.234 12 L C 2.446 179.373 176.870 0.095 0.000 1.103 12 L CA 2.689 57.572 54.840 0.071 0.000 0.824 12 L CB -0.851 41.008 42.059 -0.333 0.000 0.919 12 L HN 0.662 nan 8.230 nan 0.000 0.447 13 E N -1.855 118.379 120.200 0.055 0.000 2.339 13 E HA -0.282 4.067 4.350 -0.001 0.000 0.201 13 E C 1.662 178.265 176.600 0.006 0.000 1.015 13 E CA 1.596 57.961 56.400 -0.059 0.000 0.841 13 E CB 0.096 29.662 29.700 -0.225 0.000 0.754 13 E HN 0.406 nan 8.360 nan 0.000 0.508 14 M N -0.101 119.573 119.600 0.122 0.000 2.329 14 M HA 0.026 4.506 4.480 -0.001 0.000 0.244 14 M C 2.179 178.608 176.300 0.215 0.000 1.156 14 M CA 1.071 56.459 55.300 0.147 0.000 1.192 14 M CB -1.686 31.001 32.600 0.146 0.000 1.241 14 M HN 0.060 nan 8.290 nan 0.000 0.465 15 Q N 1.197 121.181 119.800 0.306 0.000 2.028 15 Q HA -0.246 4.094 4.340 -0.001 0.000 0.215 15 Q C 1.904 178.106 176.000 0.337 0.000 1.041 15 Q CA 3.131 59.172 55.803 0.396 0.000 0.897 15 Q CB -0.568 28.549 28.738 0.633 0.000 1.017 15 Q HN 0.573 nan 8.270 nan 0.000 0.418 16 I N 0.316 121.064 120.570 0.297 0.000 2.163 16 I HA -0.237 3.933 4.170 -0.001 0.000 0.243 16 I C 2.088 178.341 176.117 0.226 0.000 1.085 16 I CA 1.631 63.103 61.300 0.287 0.000 1.347 16 I CB -1.999 36.087 38.000 0.144 0.000 1.044 16 I HN 0.216 nan 8.210 nan 0.000 0.408 17 N N 1.143 119.987 118.700 0.240 0.000 2.036 17 N HA -0.287 4.453 4.740 -0.001 0.000 0.199 17 N C 2.131 177.724 175.510 0.140 0.000 1.036 17 N CA 2.717 55.905 53.050 0.230 0.000 0.870 17 N CB -0.287 38.342 38.487 0.237 0.000 1.055 17 N HN 0.644 nan 8.380 nan 0.000 0.436 18 S N 0.622 116.408 115.700 0.144 0.000 2.343 18 S HA -0.104 4.365 4.470 -0.001 0.000 0.219 18 S C 1.666 176.319 174.600 0.088 0.000 1.033 18 S CA 1.682 59.942 58.200 0.099 0.000 1.014 18 S CB -0.683 62.578 63.200 0.102 0.000 0.915 18 S HN 0.455 nan 8.310 nan 0.000 0.435 19 N N 0.820 119.626 118.700 0.177 0.000 2.405 19 N HA -0.160 4.580 4.740 -0.001 0.000 0.189 19 N C 1.766 177.238 175.510 -0.064 0.000 1.021 19 N CA 1.473 54.636 53.050 0.189 0.000 0.891 19 N CB -0.109 38.670 38.487 0.487 0.000 0.955 19 N HN 0.673 nan 8.380 nan 0.000 0.443 20 Q N -0.608 119.182 119.800 -0.016 0.000 2.391 20 Q HA 0.162 4.502 4.340 -0.001 0.000 0.211 20 Q C 1.107 176.949 176.000 -0.263 0.000 0.908 20 Q CA 0.277 55.884 55.803 -0.326 0.000 0.920 20 Q CB 0.636 29.377 28.738 0.005 0.000 1.056 20 Q HN 0.375 nan 8.270 nan 0.000 0.523 21 I N 1.898 122.396 120.570 -0.119 0.000 3.564 21 I HA 0.049 4.218 4.170 -0.001 0.000 0.294 21 I C -1.373 174.684 176.117 -0.100 0.000 1.289 21 I CA 0.148 61.397 61.300 -0.085 0.000 1.325 21 I CB -1.494 36.493 38.000 -0.022 0.000 1.039 21 I HN 0.200 nan 8.210 nan 0.000 0.474 22 P HA 0.378 nan 4.420 nan 0.000 0.289 22 P C 0.116 177.314 177.300 -0.170 0.000 1.319 22 P CA 0.233 63.260 63.100 -0.121 0.000 0.803 22 P CB 0.919 32.564 31.700 -0.092 0.000 2.062 23 G N -0.223 108.475 108.800 -0.170 0.000 2.975 23 G HA2 0.471 4.431 3.960 -0.001 0.000 0.299 23 G HA3 0.471 4.431 3.960 -0.001 0.000 0.299 23 G C -0.629 174.161 174.900 -0.183 0.000 1.587 23 G CA 0.005 44.998 45.100 -0.178 0.000 1.052 23 G HN 0.319 nan 8.290 nan 0.000 0.545 24 L N 2.288 123.331 121.223 -0.300 0.000 2.924 24 L HA 0.700 5.039 4.340 -0.001 0.000 0.172 24 L C 1.345 178.134 176.870 -0.136 0.000 1.292 24 L CA 0.813 55.533 54.840 -0.200 0.000 0.870 24 L CB 0.319 42.252 42.059 -0.211 0.000 1.305 24 L HN 0.441 nan 8.230 nan 0.000 0.535 25 I N -2.504 117.960 120.570 -0.176 0.000 3.578 25 I HA 0.017 4.186 4.170 -0.001 0.000 0.394 25 I C -1.294 174.881 176.117 0.097 0.000 0.857 25 I CA -0.149 61.143 61.300 -0.015 0.000 1.092 25 I CB 0.174 38.208 38.000 0.056 0.000 3.302 25 I HN 0.383 nan 8.210 nan 0.000 0.927 26 W N 1.207 122.524 121.300 0.028 0.000 2.894 26 W HA 0.869 5.529 4.660 -0.000 0.000 0.345 26 W C -1.333 175.228 176.519 0.069 0.000 1.152 26 W CA -1.018 56.367 57.345 0.067 0.000 1.089 26 W CB 0.307 29.839 29.460 0.121 0.000 1.454 26 W HN -0.231 nan 8.180 nan 0.000 0.589 27 I N 0.978 121.665 120.570 0.195 0.000 2.957 27 I HA 0.330 4.500 4.170 -0.001 0.000 0.310 27 I C -0.270 176.024 176.117 0.295 0.000 1.063 27 I CA -1.142 60.221 61.300 0.105 0.000 1.033 27 I CB 1.911 39.981 38.000 0.118 0.000 1.230 27 I HN 0.582 nan 8.210 nan 0.000 0.447 28 N N 1.752 120.531 118.700 0.132 0.000 3.209 28 N HA 0.107 4.847 4.740 -0.001 0.000 0.309 28 N C -0.140 175.441 175.510 0.118 0.000 1.384 28 N CA -0.261 52.877 53.050 0.146 0.000 1.173 28 N CB 0.058 38.575 38.487 0.049 0.000 1.460 28 N HN 0.488 nan 8.380 nan 0.000 0.534 29 K N 0.476 120.964 120.400 0.146 0.000 3.477 29 K HA -0.026 4.294 4.320 -0.001 0.000 0.279 29 K C -0.185 176.461 176.600 0.078 0.000 0.686 29 K CA 0.434 56.779 56.287 0.098 0.000 0.960 29 K CB -0.095 32.466 32.500 0.101 0.000 1.008 29 K HN 0.232 nan 8.250 nan 0.000 0.368 30 E N 0.163 120.407 120.200 0.073 0.000 2.337 30 E HA -0.008 4.342 4.350 -0.001 0.000 0.271 30 E C -1.704 174.931 176.600 0.059 0.000 1.276 30 E CA -0.518 55.917 56.400 0.059 0.000 0.937 30 E CB 0.312 30.046 29.700 0.058 0.000 1.396 30 E HN 0.347 nan 8.360 nan 0.000 0.394 31 E N 1.614 121.846 120.200 0.055 0.000 3.351 31 E HA 0.418 4.768 4.350 -0.001 0.000 0.220 31 E C -0.183 176.461 176.600 0.073 0.000 1.150 31 E CA 0.022 56.457 56.400 0.059 0.000 1.359 31 E CB 0.665 30.395 29.700 0.050 0.000 1.365 31 E HN 0.571 nan 8.360 nan 0.000 0.434 32 M N -0.825 118.822 119.600 0.078 0.000 1.440 32 M HA 0.162 4.642 4.480 -0.001 0.000 0.172 32 M C -0.316 176.031 176.300 0.078 0.000 0.990 32 M CA 0.342 55.700 55.300 0.096 0.000 0.702 32 M CB 0.309 32.957 32.600 0.080 0.000 1.659 32 M HN 0.027 nan 8.290 nan 0.000 0.636 33 I N 1.256 121.872 120.570 0.077 0.000 2.566 33 I HA 0.650 4.820 4.170 -0.001 0.000 0.303 33 I C -0.738 175.504 176.117 0.208 0.000 0.983 33 I CA -0.803 60.550 61.300 0.088 0.000 1.235 33 I CB 1.236 39.256 38.000 0.034 0.000 1.386 33 I HN 0.264 nan 8.210 nan 0.000 0.494 34 F N 0.987 120.918 119.950 -0.030 0.000 2.715 34 F HA 0.662 5.189 4.527 -0.000 0.000 0.318 34 F C -0.960 174.896 175.800 0.094 0.000 1.141 34 F CA -0.952 57.092 58.000 0.074 0.000 0.950 34 F CB 1.005 40.078 39.000 0.121 0.000 1.374 34 F HN 0.331 nan 8.300 nan 0.000 0.477 35 Q N 0.394 120.460 119.800 0.442 0.000 2.286 35 Q HA 0.810 5.149 4.340 -0.001 0.000 0.250 35 Q C -1.659 174.378 176.000 0.062 0.000 1.021 35 Q CA -1.256 54.674 55.803 0.212 0.000 0.930 35 Q CB 2.928 31.849 28.738 0.305 0.000 1.266 35 Q HN 0.685 nan 8.270 nan 0.000 0.491 36 I N 0.763 121.380 120.570 0.078 0.000 2.690 36 I HA 0.163 4.332 4.170 -0.001 0.000 0.286 36 I C -2.568 173.670 176.117 0.202 0.000 1.313 36 I CA -1.448 59.856 61.300 0.007 0.000 1.070 36 I CB 2.230 40.314 38.000 0.139 0.000 1.323 36 I HN 0.283 nan 8.210 nan 0.000 0.432 37 P HA -0.077 nan 4.420 nan 0.000 0.254 37 P C -0.001 177.284 177.300 -0.025 0.000 1.467 37 P CA 0.262 63.400 63.100 0.063 0.000 1.281 37 P CB -0.073 31.624 31.700 -0.004 0.000 1.754 38 W N 3.944 125.285 121.300 0.068 0.000 3.285 38 W HA 0.125 4.785 4.660 -0.000 0.000 0.426 38 W C 0.435 177.035 176.519 0.136 0.000 0.957 38 W CA -0.384 57.044 57.345 0.139 0.000 1.932 38 W CB -0.065 29.468 29.460 0.122 0.000 0.961 38 W HN 0.182 nan 8.180 nan 0.000 0.832 39 K N 1.832 122.317 120.400 0.141 0.000 2.466 39 K HA -0.157 4.163 4.320 -0.001 0.000 0.278 39 K C 0.663 177.385 176.600 0.203 0.000 1.048 39 K CA 0.113 56.528 56.287 0.213 0.000 1.088 39 K CB 0.229 32.878 32.500 0.249 0.000 0.884 39 K HN 0.004 nan 8.250 nan 0.000 0.478 40 H N 3.131 122.269 119.070 0.112 0.000 2.948 40 H HA -0.032 4.524 4.556 -0.001 0.000 0.351 40 H C -0.370 174.868 175.328 -0.151 0.000 1.079 40 H CA 0.793 56.853 56.048 0.019 0.000 1.407 40 H CB 1.094 30.876 29.762 0.034 0.000 1.373 40 H HN 0.668 nan 8.280 nan 0.000 0.605 41 A N 3.748 126.392 122.820 -0.293 0.000 2.579 41 A HA 0.451 4.770 4.320 -0.001 0.000 0.273 41 A C 1.260 178.600 177.584 -0.407 0.000 1.363 41 A CA 0.361 51.848 52.037 -0.917 0.000 0.953 41 A CB -0.556 17.319 19.000 -1.876 0.000 1.034 41 A HN 0.750 nan 8.150 nan 0.000 0.536 42 A N -0.954 121.961 122.820 0.159 0.000 2.427 42 A HA 0.286 4.606 4.320 -0.001 0.000 0.225 42 A C 0.970 178.516 177.584 -0.063 0.000 1.257 42 A CA -0.090 51.912 52.037 -0.059 0.000 0.985 42 A CB 0.103 19.041 19.000 -0.103 0.000 1.136 42 A HN 0.235 nan 8.150 nan 0.000 0.538 43 K N 0.247 120.646 120.400 -0.002 0.000 2.469 43 K HA -0.001 4.319 4.320 -0.001 0.000 0.274 43 K C 0.445 177.133 176.600 0.147 0.000 0.983 43 K CA 0.208 56.543 56.287 0.079 0.000 0.974 43 K CB 0.235 32.816 32.500 0.134 0.000 0.913 43 K HN 0.439 nan 8.250 nan 0.000 0.493 44 H N 0.573 119.685 119.070 0.069 0.000 2.428 44 H HA -0.005 4.551 4.556 -0.001 0.000 0.296 44 H C 1.328 176.732 175.328 0.128 0.000 1.062 44 H CA 1.629 57.730 56.048 0.088 0.000 1.350 44 H CB 0.122 29.914 29.762 0.050 0.000 1.403 44 H HN 0.797 nan 8.280 nan 0.000 0.533 45 G N -1.028 107.902 108.800 0.217 0.000 3.375 45 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.247 45 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.247 45 G C -0.606 174.399 174.900 0.175 0.000 1.343 45 G CA -0.468 44.726 45.100 0.157 0.000 1.368 45 G HN 0.308 nan 8.290 nan 0.000 0.549 46 W N 1.595 122.893 121.300 -0.004 0.000 2.316 46 W HA 0.484 5.144 4.660 -0.000 0.000 0.339 46 W C -0.799 175.700 176.519 -0.034 0.000 1.002 46 W CA -1.505 55.828 57.345 -0.019 0.000 1.465 46 W CB 0.697 30.149 29.460 -0.013 0.000 1.300 46 W HN 0.090 nan 8.180 nan 0.000 0.378 47 D N 5.186 125.233 120.400 -0.588 0.000 2.359 47 D HA 0.076 4.716 4.640 -0.001 0.000 0.230 47 D C 1.334 177.011 176.300 -1.039 0.000 1.118 47 D CA -0.164 53.450 54.000 -0.644 0.000 0.844 47 D CB 0.936 41.542 40.800 -0.323 0.000 1.059 47 D HN 0.495 nan 8.370 nan 0.000 0.493 48 I N 3.409 123.254 120.570 -1.208 0.000 2.143 48 I HA -0.355 3.814 4.170 -0.001 0.000 0.245 48 I C 1.221 177.059 176.117 -0.466 0.000 1.068 48 I CA 1.117 61.856 61.300 -0.936 0.000 1.326 48 I CB 0.036 37.793 38.000 -0.405 0.000 1.028 48 I HN 0.523 nan 8.210 nan 0.000 0.412 49 N N 0.661 119.165 118.700 -0.327 0.000 2.515 49 N HA -0.079 4.661 4.740 -0.001 0.000 0.191 49 N C 1.027 176.419 175.510 -0.197 0.000 1.182 49 N CA 0.768 53.707 53.050 -0.185 0.000 0.879 49 N CB 0.139 38.557 38.487 -0.115 0.000 0.984 49 N HN 0.532 nan 8.380 nan 0.000 0.453 50 K N -0.743 119.482 120.400 -0.293 0.000 2.502 50 K HA 0.144 4.464 4.320 -0.001 0.000 0.211 50 K C 0.299 176.756 176.600 -0.237 0.000 1.259 50 K CA 0.041 56.199 56.287 -0.216 0.000 0.983 50 K CB 1.096 33.485 32.500 -0.186 0.000 1.054 50 K HN -0.008 nan 8.250 nan 0.000 0.572 51 D N 0.955 121.137 120.400 -0.364 0.000 2.995 51 D HA 0.052 4.692 4.640 -0.001 0.000 0.289 51 D C 0.628 176.656 176.300 -0.452 0.000 1.116 51 D CA 0.253 54.056 54.000 -0.329 0.000 0.994 51 D CB 0.186 40.836 40.800 -0.250 0.000 1.209 51 D HN 0.017 nan 8.370 nan 0.000 0.458 52 A N 1.012 123.632 122.820 -0.332 0.000 3.051 52 A HA 0.270 4.589 4.320 -0.001 0.000 0.257 52 A C 1.059 178.575 177.584 -0.113 0.000 1.785 52 A CA -0.181 51.726 52.037 -0.216 0.000 1.420 52 A CB -1.128 18.015 19.000 0.238 0.000 1.063 52 A HN 0.249 nan 8.150 nan 0.000 0.630 53 C N -0.226 118.911 119.300 -0.271 0.000 3.162 53 C HA 0.149 4.609 4.460 -0.001 0.000 0.253 53 C C 2.280 177.258 174.990 -0.020 0.000 1.906 53 C CA 0.665 59.628 59.018 -0.091 0.000 1.580 53 C CB -0.818 26.880 27.740 -0.071 0.000 1.529 53 C HN 0.764 nan 8.230 nan 0.000 0.769 54 L N 1.765 122.975 121.223 -0.021 0.000 1.997 54 L HA -0.201 4.139 4.340 -0.001 0.000 0.227 54 L C 2.191 179.164 176.870 0.173 0.000 1.087 54 L CA 2.419 57.321 54.840 0.105 0.000 0.797 54 L CB -1.604 40.408 42.059 -0.077 0.000 0.902 54 L HN 0.353 nan 8.230 nan 0.000 0.441 55 F N 0.005 119.810 119.950 -0.241 0.000 2.101 55 F HA -0.319 4.208 4.527 -0.000 0.000 0.298 55 F C 2.868 178.693 175.800 0.042 0.000 1.076 55 F CA 2.042 59.992 58.000 -0.083 0.000 1.248 55 F CB -1.412 37.578 39.000 -0.017 0.000 0.999 55 F HN 0.287 nan 8.300 nan 0.000 0.488 56 R N -0.252 120.330 120.500 0.137 0.000 2.055 56 R HA -0.093 4.246 4.340 -0.001 0.000 0.226 56 R C 2.615 178.784 176.300 -0.219 0.000 1.135 56 R CA 1.236 57.103 56.100 -0.389 0.000 0.959 56 R CB -0.534 29.541 30.300 -0.375 0.000 0.854 56 R HN 0.136 nan 8.270 nan 0.000 0.431 57 S N 0.520 116.226 115.700 0.009 0.000 2.401 57 S HA -0.262 4.207 4.470 -0.001 0.000 0.236 57 S C 1.461 176.169 174.600 0.180 0.000 1.058 57 S CA 1.812 60.076 58.200 0.106 0.000 1.151 57 S CB -0.671 62.655 63.200 0.210 0.000 1.049 57 S HN 0.615 nan 8.310 nan 0.000 0.432 58 W N 1.921 123.286 121.300 0.108 0.000 2.321 58 W HA -0.249 4.411 4.660 -0.001 0.000 0.306 58 W C 2.328 178.871 176.519 0.041 0.000 1.217 58 W CA 1.695 59.114 57.345 0.123 0.000 1.257 58 W CB -0.751 28.865 29.460 0.260 0.000 1.145 58 W HN 0.451 nan 8.180 nan 0.000 0.509 59 A N 0.977 123.799 122.820 0.002 0.000 1.930 59 A HA -0.170 4.150 4.320 -0.001 0.000 0.217 59 A C 1.877 179.369 177.584 -0.154 0.000 1.175 59 A CA 2.074 54.018 52.037 -0.154 0.000 0.627 59 A CB -1.021 17.758 19.000 -0.368 0.000 0.815 59 A HN 0.387 nan 8.150 nan 0.000 0.443 60 I N -2.375 118.117 120.570 -0.129 0.000 2.617 60 I HA -0.045 4.125 4.170 -0.001 0.000 0.256 60 I C 2.153 178.237 176.117 -0.056 0.000 1.167 60 I CA 1.732 63.001 61.300 -0.051 0.000 1.469 60 I CB -1.042 36.932 38.000 -0.044 0.000 1.098 60 I HN 0.534 nan 8.210 nan 0.000 0.436 61 H N 2.041 120.986 119.070 -0.209 0.000 2.269 61 H HA -0.181 4.374 4.556 -0.000 0.000 0.299 61 H C 2.254 177.350 175.328 -0.388 0.000 1.058 61 H CA 2.223 58.115 56.048 -0.259 0.000 1.246 61 H CB -0.233 29.387 29.762 -0.236 0.000 1.376 61 H HN 0.404 nan 8.280 nan 0.000 0.503 62 T N -1.955 112.308 114.554 -0.485 0.000 3.118 62 T HA 0.007 4.356 4.350 -0.001 0.000 0.269 62 T C 1.525 176.107 174.700 -0.197 0.000 1.166 62 T CA 1.021 62.796 62.100 -0.542 0.000 1.073 62 T CB -0.885 67.379 68.868 -1.006 0.000 0.884 62 T HN 0.826 nan 8.240 nan 0.000 0.550 63 G N 1.772 110.500 108.800 -0.121 0.000 2.143 63 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.248 63 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.248 63 G C 1.023 175.925 174.900 0.003 0.000 0.991 63 G CA 0.244 45.314 45.100 -0.051 0.000 0.689 63 G HN 0.563 nan 8.290 nan 0.000 0.522 64 R N -1.278 119.234 120.500 0.021 0.000 2.073 64 R HA 0.077 4.417 4.340 -0.001 0.000 0.229 64 R C 1.148 177.587 176.300 0.232 0.000 1.120 64 R CA 1.439 57.614 56.100 0.125 0.000 0.967 64 R CB -0.111 30.287 30.300 0.163 0.000 0.862 64 R HN 0.713 nan 8.270 nan 0.000 0.436 65 Y N 0.994 121.321 120.300 0.045 0.000 2.576 65 Y HA 0.429 4.979 4.550 -0.001 0.000 0.346 65 Y C -1.179 174.724 175.900 0.005 0.000 1.018 65 Y CA -1.543 56.616 58.100 0.098 0.000 1.050 65 Y CB 1.803 40.403 38.460 0.233 0.000 1.280 65 Y HN -0.184 nan 8.280 nan 0.000 0.474 66 K N 4.551 124.651 120.400 -0.500 0.000 2.578 66 K HA 0.752 5.072 4.320 -0.001 0.000 0.250 66 K C -1.008 175.119 176.600 -0.788 0.000 0.955 66 K CA -0.534 55.469 56.287 -0.474 0.000 0.825 66 K CB 1.444 33.810 32.500 -0.223 0.000 1.151 66 K HN 1.036 nan 8.250 nan 0.000 0.432 67 A N 2.485 124.892 122.820 -0.689 0.000 2.644 67 A HA 0.217 4.537 4.320 -0.001 0.000 0.225 67 A C 1.146 178.554 177.584 -0.293 0.000 1.122 67 A CA 1.515 53.281 52.037 -0.451 0.000 0.876 67 A CB -0.817 18.090 19.000 -0.155 0.000 0.972 67 A HN 1.749 nan 8.150 nan 0.000 0.494 68 G N 0.732 109.466 108.800 -0.110 0.000 2.324 68 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.292 68 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.292 68 G C -0.207 174.669 174.900 -0.040 0.000 1.079 68 G CA 0.654 45.734 45.100 -0.033 0.000 1.026 68 G HN 1.075 nan 8.290 nan 0.000 0.506 69 E N -0.482 119.730 120.200 0.019 0.000 2.263 69 E HA 0.256 4.605 4.350 -0.001 0.000 0.268 69 E C 0.892 177.630 176.600 0.230 0.000 0.884 69 E CA -0.993 55.458 56.400 0.085 0.000 0.766 69 E CB 0.740 30.456 29.700 0.026 0.000 1.196 69 E HN 0.275 nan 8.360 nan 0.000 0.416 70 K N 2.477 122.965 120.400 0.146 0.000 3.032 70 K HA -0.184 4.135 4.320 -0.001 0.000 0.233 70 K C -0.295 176.382 176.600 0.129 0.000 0.779 70 K CA 0.792 57.152 56.287 0.122 0.000 0.962 70 K CB -0.514 32.034 32.500 0.079 0.000 0.823 70 K HN 0.317 nan 8.250 nan 0.000 0.444 71 E N -3.475 116.841 120.200 0.194 0.000 3.887 71 E HA 0.116 4.465 4.350 -0.001 0.000 0.210 71 E C -2.495 174.092 176.600 -0.022 0.000 1.087 71 E CA -1.149 55.308 56.400 0.095 0.000 1.464 71 E CB -0.152 29.597 29.700 0.082 0.000 1.200 71 E HN -0.173 nan 8.360 nan 0.000 0.387 72 P HA -0.261 nan 4.420 nan 0.000 0.224 72 P C 0.124 176.711 177.300 -1.189 0.000 1.154 72 P CA 2.142 64.994 63.100 -0.412 0.000 0.847 72 P CB -0.147 31.471 31.700 -0.138 0.000 0.769 73 D N -0.448 119.524 120.400 -0.713 0.000 8.133 73 D HA -0.171 4.468 4.640 -0.001 0.000 0.154 73 D C -1.565 173.939 176.300 -1.328 0.000 1.258 73 D CA 0.112 53.680 54.000 -0.721 0.000 0.886 73 D CB 0.079 40.632 40.800 -0.413 0.000 1.696 73 D HN 0.254 nan 8.370 nan 0.000 0.965 74 P HA 0.079 nan 4.420 nan 0.000 0.267 74 P C 0.998 178.212 177.300 -0.143 0.000 1.289 74 P CA 0.004 62.710 63.100 -0.657 0.000 0.866 74 P CB 0.381 31.993 31.700 -0.146 0.000 1.309 75 K N -0.032 120.233 120.400 -0.224 0.000 1.984 75 K HA -0.056 4.263 4.320 -0.001 0.000 0.209 75 K C 1.889 178.448 176.600 -0.069 0.000 1.046 75 K CA 1.881 58.086 56.287 -0.136 0.000 0.934 75 K CB -0.961 31.442 32.500 -0.160 0.000 0.717 75 K HN 0.029 nan 8.250 nan 0.000 0.438 76 T N 0.634 115.129 114.554 -0.098 0.000 2.544 76 T HA -0.218 4.132 4.350 -0.001 0.000 0.264 76 T C 1.395 176.196 174.700 0.168 0.000 1.096 76 T CA 1.812 63.922 62.100 0.017 0.000 1.181 76 T CB -0.480 68.402 68.868 0.024 0.000 0.864 76 T HN 0.300 nan 8.240 nan 0.000 0.415 77 W N 1.684 123.015 121.300 0.052 0.000 2.207 77 W HA -0.285 4.375 4.660 -0.001 0.000 0.335 77 W C 2.454 178.964 176.519 -0.015 0.000 1.370 77 W CA 1.535 58.945 57.345 0.107 0.000 1.396 77 W CB -1.454 28.094 29.460 0.146 0.000 1.095 77 W HN 0.372 nan 8.180 nan 0.000 0.490 78 K N -0.020 120.421 120.400 0.070 0.000 2.002 78 K HA -0.101 4.219 4.320 -0.001 0.000 0.209 78 K C 2.282 178.759 176.600 -0.205 0.000 1.048 78 K CA 2.404 58.372 56.287 -0.532 0.000 0.930 78 K CB -0.738 31.609 32.500 -0.254 0.000 0.714 78 K HN -0.058 nan 8.250 nan 0.000 0.438 79 A N 1.141 123.952 122.820 -0.015 0.000 1.851 79 A HA -0.263 4.057 4.320 -0.001 0.000 0.216 79 A C 1.989 179.619 177.584 0.076 0.000 1.195 79 A CA 2.137 54.201 52.037 0.045 0.000 0.622 79 A CB -1.263 17.763 19.000 0.044 0.000 0.831 79 A HN 0.611 nan 8.150 nan 0.000 0.444 80 N N -1.651 117.129 118.700 0.134 0.000 2.049 80 N HA -0.242 4.498 4.740 -0.001 0.000 0.198 80 N C 1.616 177.209 175.510 0.139 0.000 1.030 80 N CA 1.881 55.045 53.050 0.191 0.000 0.870 80 N CB -0.310 38.368 38.487 0.319 0.000 1.045 80 N HN 0.515 nan 8.380 nan 0.000 0.434 81 F N 1.994 121.908 119.950 -0.061 0.000 2.186 81 F HA -0.056 4.470 4.527 -0.001 0.000 0.299 81 F C 2.546 178.241 175.800 -0.175 0.000 1.090 81 F CA 1.053 58.900 58.000 -0.255 0.000 1.307 81 F CB -0.122 38.631 39.000 -0.412 0.000 1.019 81 F HN -0.090 nan 8.300 nan 0.000 0.489 82 R N -0.308 120.293 120.500 0.168 0.000 2.082 82 R HA -0.192 4.148 4.340 -0.001 0.000 0.228 82 R C 2.445 178.721 176.300 -0.041 0.000 1.140 82 R CA 2.312 58.520 56.100 0.181 0.000 0.920 82 R CB -1.217 29.210 30.300 0.212 0.000 0.828 82 R HN 0.393 nan 8.270 nan 0.000 0.430 83 C N 0.637 119.921 119.300 -0.027 0.000 2.353 83 C HA -0.267 4.192 4.460 -0.001 0.000 0.272 83 C C 2.927 177.847 174.990 -0.117 0.000 1.165 83 C CA 1.154 60.138 59.018 -0.055 0.000 1.786 83 C CB -1.440 26.291 27.740 -0.015 0.000 2.071 83 C HN 0.779 nan 8.230 nan 0.000 0.451 84 A N -0.005 122.714 122.820 -0.169 0.000 1.852 84 A HA -0.283 4.037 4.320 -0.001 0.000 0.217 84 A C 2.159 179.550 177.584 -0.322 0.000 1.215 84 A CA 2.458 54.338 52.037 -0.261 0.000 0.641 84 A CB -0.820 17.903 19.000 -0.462 0.000 0.838 84 A HN 0.542 nan 8.150 nan 0.000 0.450 85 M N -0.373 118.938 119.600 -0.482 0.000 2.192 85 M HA -0.224 4.255 4.480 -0.001 0.000 0.256 85 M C 1.702 177.873 176.300 -0.215 0.000 1.076 85 M CA 1.796 56.865 55.300 -0.385 0.000 1.075 85 M CB -1.678 30.694 32.600 -0.381 0.000 1.368 85 M HN 0.520 nan 8.290 nan 0.000 0.406 86 N N 0.563 119.155 118.700 -0.180 0.000 2.030 86 N HA -0.107 4.633 4.740 -0.001 0.000 0.194 86 N C 1.622 177.065 175.510 -0.112 0.000 1.074 86 N CA 2.037 55.010 53.050 -0.128 0.000 0.860 86 N CB -0.908 37.517 38.487 -0.104 0.000 1.055 86 N HN 0.285 nan 8.380 nan 0.000 0.429 87 S N 1.906 117.545 115.700 -0.103 0.000 2.445 87 S HA -0.256 4.214 4.470 -0.001 0.000 0.293 87 S C 0.773 175.319 174.600 -0.090 0.000 1.163 87 S CA 1.065 59.211 58.200 -0.091 0.000 1.287 87 S CB -1.633 61.508 63.200 -0.097 0.000 1.234 87 S HN 0.382 nan 8.310 nan 0.000 0.446 88 L N 2.771 123.930 121.223 -0.105 0.000 2.781 88 L HA -0.075 4.265 4.340 -0.001 0.000 0.308 88 L C -1.292 175.542 176.870 -0.061 0.000 1.240 88 L CA -0.346 54.443 54.840 -0.085 0.000 0.873 88 L CB -0.637 41.371 42.059 -0.084 0.000 1.144 88 L HN 0.306 nan 8.230 nan 0.000 0.505 89 P HA 0.028 nan 4.420 nan 0.000 0.260 89 P C 0.292 177.580 177.300 -0.020 0.000 1.222 89 P CA 0.248 63.326 63.100 -0.036 0.000 0.843 89 P CB 0.313 31.990 31.700 -0.038 0.000 1.159 90 D N 0.532 120.918 120.400 -0.023 0.000 2.395 90 D HA 0.142 4.782 4.640 -0.001 0.000 0.226 90 D C 0.298 176.627 176.300 0.047 0.000 1.146 90 D CA -0.192 53.801 54.000 -0.012 0.000 0.830 90 D CB -0.221 40.540 40.800 -0.065 0.000 0.958 90 D HN 0.248 nan 8.370 nan 0.000 0.501 91 I N 0.666 121.283 120.570 0.078 0.000 2.563 91 I HA 0.182 4.352 4.170 -0.001 0.000 0.281 91 I C -0.742 175.417 176.117 0.069 0.000 1.110 91 I CA -0.748 60.665 61.300 0.189 0.000 1.073 91 I CB 2.000 40.161 38.000 0.269 0.000 1.215 91 I HN -0.133 nan 8.210 nan 0.000 0.460 92 E N 6.472 126.701 120.200 0.049 0.000 2.156 92 E HA 0.233 4.582 4.350 -0.001 0.000 0.279 92 E C -0.315 176.244 176.600 -0.068 0.000 0.965 92 E CA -0.558 55.832 56.400 -0.017 0.000 0.789 92 E CB 1.469 31.163 29.700 -0.010 0.000 1.098 92 E HN 0.629 nan 8.360 nan 0.000 0.397 93 E N 4.093 124.225 120.200 -0.114 0.000 2.299 93 E HA 0.076 4.425 4.350 -0.001 0.000 0.272 93 E C -0.390 176.135 176.600 -0.125 0.000 1.043 93 E CA -0.737 55.563 56.400 -0.166 0.000 0.895 93 E CB 0.757 30.341 29.700 -0.194 0.000 1.011 93 E HN 0.421 nan 8.360 nan 0.000 0.432 94 V N 4.014 123.855 119.914 -0.121 0.000 2.400 94 V HA 0.040 4.160 4.120 -0.001 0.000 0.263 94 V C 1.166 177.203 176.094 -0.094 0.000 1.026 94 V CA -0.342 61.908 62.300 -0.083 0.000 1.077 94 V CB 0.416 32.197 31.823 -0.070 0.000 1.054 94 V HN 0.707 nan 8.190 nan 0.000 0.477 95 K N 4.197 124.545 120.400 -0.087 0.000 2.288 95 K HA -0.094 4.225 4.320 -0.001 0.000 0.201 95 K C 1.032 177.586 176.600 -0.075 0.000 1.048 95 K CA 1.187 57.418 56.287 -0.094 0.000 0.956 95 K CB -0.405 32.041 32.500 -0.090 0.000 0.746 95 K HN 0.964 nan 8.250 nan 0.000 0.461 96 D N 0.749 121.115 120.400 -0.057 0.000 2.892 96 D HA -0.044 4.595 4.640 -0.001 0.000 0.229 96 D C -0.096 176.180 176.300 -0.041 0.000 1.124 96 D CA 0.147 54.121 54.000 -0.043 0.000 1.060 96 D CB -0.255 40.526 40.800 -0.031 0.000 1.182 96 D HN 0.050 nan 8.370 nan 0.000 0.439 97 Q N -0.070 119.700 119.800 -0.051 0.000 2.712 97 Q HA 0.498 4.838 4.340 -0.001 0.000 0.267 97 Q C -0.477 175.506 176.000 -0.030 0.000 1.062 97 Q CA -1.041 54.736 55.803 -0.042 0.000 0.888 97 Q CB 1.548 30.252 28.738 -0.056 0.000 1.374 97 Q HN 0.231 nan 8.270 nan 0.000 0.498 98 S N 0.646 116.338 115.700 -0.013 0.000 2.537 98 S HA 0.662 5.131 4.470 -0.001 0.000 0.275 98 S C -0.643 173.972 174.600 0.025 0.000 1.272 98 S CA -0.552 57.654 58.200 0.009 0.000 1.050 98 S CB 0.704 63.917 63.200 0.022 0.000 0.961 98 S HN 0.388 nan 8.310 nan 0.000 0.496 99 R N 3.042 123.562 120.500 0.033 0.000 2.621 99 R HA 0.489 4.829 4.340 -0.001 0.000 0.292 99 R C -0.898 175.440 176.300 0.063 0.000 0.969 99 R CA -0.345 55.789 56.100 0.056 0.000 0.887 99 R CB 0.655 30.980 30.300 0.042 0.000 1.180 99 R HN 1.111 nan 8.270 nan 0.000 0.450 100 N N 1.867 120.621 118.700 0.090 0.000 4.125 100 N HA -0.237 4.503 4.740 -0.001 0.000 0.300 100 N C -1.535 174.018 175.510 0.072 0.000 2.192 100 N CA 1.023 54.121 53.050 0.079 0.000 2.752 100 N CB -0.291 38.226 38.487 0.050 0.000 0.379 100 N HN 0.919 nan 8.380 nan 0.000 0.588 101 K N 1.713 122.163 120.400 0.082 0.000 4.132 101 K HA 0.296 4.615 4.320 -0.001 0.000 0.335 101 K C 1.277 177.924 176.600 0.078 0.000 1.113 101 K CA 1.644 57.976 56.287 0.074 0.000 0.999 101 K CB -2.337 30.195 32.500 0.052 0.000 1.483 101 K HN 2.523 nan 8.250 nan 0.000 0.434 102 G N -1.015 107.843 108.800 0.096 0.000 2.291 102 G HA2 0.155 4.114 3.960 -0.001 0.000 0.271 102 G HA3 0.155 4.114 3.960 -0.001 0.000 0.271 102 G C 0.294 175.254 174.900 0.100 0.000 1.099 102 G CA 1.016 46.171 45.100 0.092 0.000 0.919 102 G HN 2.553 nan 8.290 nan 0.000 0.496 103 S N -0.777 114.997 115.700 0.124 0.000 2.690 103 S HA 0.931 5.401 4.470 -0.001 0.000 0.291 103 S C 0.266 174.969 174.600 0.171 0.000 1.138 103 S CA 0.792 59.070 58.200 0.129 0.000 1.013 103 S CB 2.510 65.788 63.200 0.130 0.000 1.053 103 S HN 2.088 nan 8.310 nan 0.000 0.539 104 S N 0.661 116.453 115.700 0.153 0.000 2.625 104 S HA 0.824 5.294 4.470 -0.001 0.000 0.271 104 S C -0.767 173.898 174.600 0.108 0.000 1.161 104 S CA -0.660 57.652 58.200 0.188 0.000 0.820 104 S CB 0.867 64.162 63.200 0.157 0.000 1.137 104 S HN 1.570 nan 8.310 nan 0.000 0.470 105 A N 0.635 123.511 122.820 0.092 0.000 2.325 105 A HA 0.850 5.170 4.320 -0.001 0.000 0.333 105 A C -0.620 176.896 177.584 -0.112 0.000 1.155 105 A CA -0.825 51.165 52.037 -0.078 0.000 0.814 105 A CB 1.001 19.864 19.000 -0.228 0.000 1.206 105 A HN 1.435 nan 8.150 nan 0.000 0.482 106 V N 2.303 122.113 119.914 -0.173 0.000 2.588 106 V HA 0.779 4.899 4.120 -0.001 0.000 0.304 106 V C -0.413 175.498 176.094 -0.306 0.000 1.042 106 V CA -0.952 61.219 62.300 -0.216 0.000 0.877 106 V CB 1.358 33.111 31.823 -0.116 0.000 0.996 106 V HN 1.081 nan 8.190 nan 0.000 0.425 107 R N 2.631 122.839 120.500 -0.487 0.000 2.799 107 R HA 0.864 5.204 4.340 -0.001 0.000 0.270 107 R C -1.628 174.511 176.300 -0.268 0.000 1.010 107 R CA -0.763 55.090 56.100 -0.413 0.000 0.916 107 R CB 1.780 31.756 30.300 -0.540 0.000 1.228 107 R HN 0.380 nan 8.270 nan 0.000 0.469 108 V N 1.243 121.105 119.914 -0.087 0.000 2.732 108 V HA 0.353 4.473 4.120 -0.001 0.000 0.310 108 V C -0.853 175.346 176.094 0.174 0.000 1.053 108 V CA -0.798 61.523 62.300 0.036 0.000 0.957 108 V CB 1.510 33.363 31.823 0.051 0.000 1.018 108 V HN 0.496 nan 8.190 nan 0.000 0.452 109 Y N 2.714 123.106 120.300 0.154 0.000 2.341 109 Y HA 0.503 5.053 4.550 -0.001 0.000 0.340 109 Y C 0.650 176.600 175.900 0.084 0.000 0.997 109 Y CA -1.353 56.837 58.100 0.150 0.000 1.149 109 Y CB 0.886 39.443 38.460 0.161 0.000 1.171 109 Y HN 0.515 nan 8.280 nan 0.000 0.494 110 R N 4.639 125.264 120.500 0.208 0.000 2.538 110 R HA 0.058 4.398 4.340 -0.001 0.000 0.282 110 R C 0.491 176.852 176.300 0.102 0.000 1.009 110 R CA 0.024 56.191 56.100 0.112 0.000 1.063 110 R CB -0.062 30.273 30.300 0.058 0.000 0.945 110 R HN 0.643 nan 8.270 nan 0.000 0.414 111 M N 0.000 119.656 119.600 0.093 0.000 2.572 111 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 111 M CA 0.000 55.347 55.300 0.079 0.000 0.988 111 M CB 0.000 32.647 32.600 0.078 0.000 1.302 111 M HN 0.000 nan 8.290 nan 0.000 0.411