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 2ewc_1_E DATA FIRST_RESID 3 DATA SEQUENCE TIRRYDVNED RGHTGLVEAG DFYYLNYCVG NVGQDIESQI NGAFDEXERR DATA SEQUENCE LALVGLTLDA VVQXDCLFRD VWNIPVXEKX IKERFNGRYP ARKSIQTEFA DATA SEQUENCE HHGGPQGLLF QVDGVAYSKH 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.675 174.700 -0.041 0.000 1.109 3 T CA 0.000 62.078 62.100 -0.037 0.000 1.349 3 T CB 0.000 68.848 68.868 -0.033 0.000 0.612 4 I N 3.726 124.276 120.570 -0.035 0.000 2.668 4 I HA 0.320 4.492 4.170 0.004 0.000 0.285 4 I C 0.103 176.195 176.117 -0.041 0.000 1.168 4 I CA -0.222 61.060 61.300 -0.029 0.000 1.424 4 I CB 0.335 38.321 38.000 -0.024 0.000 1.377 4 I HN 0.124 nan 8.210 nan 0.000 0.560 5 R N 6.810 127.290 120.500 -0.034 0.000 2.460 5 R HA 0.574 4.917 4.340 0.004 0.000 0.303 5 R C -0.607 175.627 176.300 -0.111 0.000 0.968 5 R CA -0.846 55.185 56.100 -0.115 0.000 0.889 5 R CB 1.346 31.571 30.300 -0.126 0.000 1.123 5 R HN 0.545 nan 8.270 nan 0.000 0.455 6 R N 2.655 123.022 120.500 -0.222 0.000 2.388 6 R HA 0.364 4.706 4.340 0.004 0.000 0.314 6 R C -0.808 175.388 176.300 -0.173 0.000 0.959 6 R CA -0.466 55.577 56.100 -0.095 0.000 0.851 6 R CB 1.190 31.467 30.300 -0.038 0.000 1.168 6 R HN 0.489 nan 8.270 nan 0.000 0.472 7 Y N 0.463 120.810 120.300 0.077 0.000 2.457 7 Y HA 0.131 4.683 4.550 0.003 0.000 0.333 7 Y C 0.713 176.651 175.900 0.064 0.000 1.119 7 Y CA -0.749 57.392 58.100 0.068 0.000 1.143 7 Y CB 1.225 39.734 38.460 0.082 0.000 1.230 7 Y HN 0.638 nan 8.280 nan 0.000 0.469 8 D N 0.065 120.590 120.400 0.209 0.000 2.699 8 D HA -0.157 4.485 4.640 0.004 0.000 0.239 8 D C -1.330 175.041 176.300 0.118 0.000 1.136 8 D CA 0.251 54.334 54.000 0.138 0.000 0.668 8 D CB -0.821 40.057 40.800 0.130 0.000 1.060 8 D HN 0.218 nan 8.370 nan 0.000 0.429 9 V N 1.340 121.303 119.914 0.083 0.000 2.637 9 V HA 0.195 4.318 4.120 0.004 0.000 0.296 9 V C 0.969 177.065 176.094 0.003 0.000 1.046 9 V CA -0.274 62.058 62.300 0.054 0.000 1.066 9 V CB 1.461 33.296 31.823 0.021 0.000 0.968 9 V HN 0.392 nan 8.190 nan 0.000 0.483 10 N N 3.885 122.537 118.700 -0.080 0.000 2.558 10 N HA 0.185 4.928 4.740 0.004 0.000 0.242 10 N C 0.864 176.253 175.510 -0.201 0.000 0.979 10 N CA -0.395 52.533 53.050 -0.204 0.000 0.931 10 N CB 1.426 39.624 38.487 -0.482 0.000 1.122 10 N HN 0.600 nan 8.380 nan 0.000 0.508 11 E N 1.830 121.968 120.200 -0.103 0.000 2.106 11 E HA -0.130 4.222 4.350 0.004 0.000 0.192 11 E C 0.313 176.871 176.600 -0.071 0.000 0.984 11 E CA 1.156 57.514 56.400 -0.070 0.000 0.806 11 E CB 0.317 29.993 29.700 -0.039 0.000 0.750 11 E HN 0.628 nan 8.360 nan 0.000 0.458 12 D N 0.254 120.610 120.400 -0.074 0.000 2.149 12 D HA -0.070 4.572 4.640 0.004 0.000 0.201 12 D C 1.845 178.111 176.300 -0.057 0.000 0.972 12 D CA 0.601 54.572 54.000 -0.048 0.000 0.835 12 D CB 0.029 40.812 40.800 -0.028 0.000 0.966 12 D HN 0.021 nan 8.370 nan 0.000 0.476 13 R N -0.035 120.390 120.500 -0.127 0.000 2.246 13 R HA 0.113 4.456 4.340 0.004 0.000 0.199 13 R C 1.035 177.280 176.300 -0.092 0.000 0.984 13 R CA 0.576 56.608 56.100 -0.112 0.000 1.015 13 R CB -0.090 30.083 30.300 -0.211 0.000 0.930 13 R HN 0.166 nan 8.270 nan 0.000 0.475 14 G N 2.723 111.445 108.800 -0.130 0.000 2.298 14 G HA2 -0.271 3.692 3.960 0.004 0.000 0.287 14 G HA3 -0.271 3.692 3.960 0.004 0.000 0.287 14 G C -0.416 174.504 174.900 0.033 0.000 1.075 14 G CA 1.018 46.094 45.100 -0.041 0.000 0.960 14 G HN 0.677 nan 8.290 nan 0.000 0.502 15 H N -2.618 116.477 119.070 0.042 0.000 2.985 15 H HA 0.837 5.395 4.556 0.002 0.000 0.360 15 H C -0.473 174.871 175.328 0.026 0.000 1.221 15 H CA -0.635 55.438 56.048 0.042 0.000 1.121 15 H CB 0.878 30.676 29.762 0.060 0.000 1.854 15 H HN 0.098 nan 8.280 nan 0.000 0.551 16 T N 1.346 116.078 114.554 0.296 0.000 2.779 16 T HA 0.373 4.726 4.350 0.004 0.000 0.280 16 T C 1.409 176.220 174.700 0.184 0.000 0.987 16 T CA -0.067 62.162 62.100 0.215 0.000 0.966 16 T CB 1.372 70.321 68.868 0.135 0.000 0.933 16 T HN 0.896 nan 8.240 nan 0.000 0.442 17 G N 2.290 111.194 108.800 0.173 0.000 2.422 17 G HA2 0.067 4.029 3.960 0.004 0.000 0.218 17 G HA3 0.067 4.029 3.960 0.004 0.000 0.218 17 G C 0.220 175.174 174.900 0.090 0.000 1.146 17 G CA 0.661 45.802 45.100 0.069 0.000 0.769 17 G HN 0.536 nan 8.290 nan 0.000 0.547 18 L N 0.388 121.717 121.223 0.177 0.000 2.528 18 L HA 0.545 4.888 4.340 0.004 0.000 0.267 18 L C -1.197 175.868 176.870 0.324 0.000 0.961 18 L CA -0.577 54.403 54.840 0.234 0.000 0.866 18 L CB 2.424 44.605 42.059 0.203 0.000 1.248 18 L HN -0.135 nan 8.230 nan 0.000 0.404 19 V N 4.086 124.183 119.914 0.306 0.000 2.370 19 V HA 0.394 4.516 4.120 0.004 0.000 0.279 19 V C 0.057 176.328 176.094 0.295 0.000 1.029 19 V CA -0.528 61.938 62.300 0.277 0.000 0.870 19 V CB 1.437 33.379 31.823 0.199 0.000 0.984 19 V HN 0.792 nan 8.190 nan 0.000 0.451 20 E N 4.215 124.559 120.200 0.240 0.000 2.167 20 E HA 0.627 4.979 4.350 0.004 0.000 0.284 20 E C -0.419 176.161 176.600 -0.034 0.000 1.016 20 E CA -0.524 55.860 56.400 -0.027 0.000 0.817 20 E CB 1.149 30.919 29.700 0.118 0.000 1.080 20 E HN 0.820 nan 8.360 nan 0.000 0.397 21 A N 4.491 127.283 122.820 -0.046 0.000 2.410 21 A HA 0.637 4.960 4.320 0.004 0.000 0.289 21 A C 0.567 178.165 177.584 0.023 0.000 1.200 21 A CA 0.052 52.105 52.037 0.026 0.000 0.751 21 A CB 0.872 19.944 19.000 0.120 0.000 1.161 21 A HN 0.984 nan 8.150 nan 0.000 0.459 22 G N 2.234 110.993 108.800 -0.068 0.000 2.622 22 G HA2 -0.323 3.640 3.960 0.004 0.000 0.307 22 G HA3 -0.323 3.640 3.960 0.004 0.000 0.307 22 G C 0.385 175.172 174.900 -0.187 0.000 1.226 22 G CA 0.790 45.838 45.100 -0.087 0.000 0.997 22 G HN 0.651 nan 8.290 nan 0.000 0.551 23 D N 0.768 121.140 120.400 -0.048 0.000 2.340 23 D HA 0.288 4.931 4.640 0.004 0.000 0.220 23 D C 0.543 176.569 176.300 -0.457 0.000 1.039 23 D CA 0.440 54.308 54.000 -0.220 0.000 0.866 23 D CB 0.034 40.599 40.800 -0.390 0.000 0.913 23 D HN 0.169 nan 8.370 nan 0.000 0.523 24 F N -0.024 119.872 119.950 -0.090 0.000 2.458 24 F HA 0.383 4.913 4.527 0.004 0.000 0.330 24 F C -0.223 175.378 175.800 -0.332 0.000 1.082 24 F CA -0.913 57.054 58.000 -0.055 0.000 0.995 24 F CB 1.112 40.151 39.000 0.065 0.000 1.170 24 F HN -0.242 nan 8.300 nan 0.000 0.478 25 Y N 1.365 121.704 120.300 0.065 0.000 2.338 25 Y HA 0.418 4.971 4.550 0.004 0.000 0.333 25 Y C -1.257 174.599 175.900 -0.074 0.000 0.968 25 Y CA -1.094 57.046 58.100 0.067 0.000 1.123 25 Y CB 1.155 39.628 38.460 0.023 0.000 1.165 25 Y HN 0.418 nan 8.280 nan 0.000 0.452 26 Y N 3.790 124.231 120.300 0.236 0.000 2.331 26 Y HA 0.492 5.044 4.550 0.004 0.000 0.338 26 Y C -0.363 175.623 175.900 0.145 0.000 0.976 26 Y CA -0.772 57.431 58.100 0.173 0.000 1.137 26 Y CB 1.036 39.567 38.460 0.119 0.000 1.172 26 Y HN 0.430 nan 8.280 nan 0.000 0.478 27 L N 4.230 125.578 121.223 0.209 0.000 2.276 27 L HA 0.254 4.597 4.340 0.004 0.000 0.286 27 L C 0.563 177.487 176.870 0.092 0.000 1.061 27 L CA -0.284 54.633 54.840 0.129 0.000 0.807 27 L CB 0.609 42.725 42.059 0.095 0.000 1.177 27 L HN 0.712 nan 8.230 nan 0.000 0.429 28 N N 1.882 120.583 118.700 0.001 0.000 2.371 28 N HA -0.042 4.701 4.740 0.004 0.000 0.243 28 N C -0.665 174.756 175.510 -0.147 0.000 1.287 28 N CA -0.436 52.538 53.050 -0.126 0.000 0.911 28 N CB 0.566 38.831 38.487 -0.371 0.000 1.142 28 N HN 0.431 nan 8.380 nan 0.000 0.451 29 Y N -0.291 119.945 120.300 -0.106 0.000 2.811 29 Y HA 0.160 4.711 4.550 0.002 0.000 0.334 29 Y C -0.321 175.514 175.900 -0.108 0.000 1.247 29 Y CA -1.059 56.981 58.100 -0.100 0.000 1.526 29 Y CB -0.099 38.301 38.460 -0.099 0.000 1.284 29 Y HN 0.123 nan 8.280 nan 0.000 0.586 30 C N 5.335 124.616 119.300 -0.031 0.000 2.379 30 C HA 0.775 5.237 4.460 0.004 0.000 0.323 30 C C -0.079 174.900 174.990 -0.018 0.000 1.262 30 C CA -0.866 58.116 59.018 -0.059 0.000 1.581 30 C CB 0.545 28.290 27.740 0.008 0.000 2.221 30 C HN 0.837 nan 8.230 nan 0.000 0.497 31 V N 2.043 121.942 119.914 -0.025 0.000 3.102 31 V HA 1.036 5.158 4.120 0.004 0.000 0.312 31 V C 0.292 176.366 176.094 -0.035 0.000 1.135 31 V CA 0.090 62.366 62.300 -0.040 0.000 1.022 31 V CB 2.334 34.133 31.823 -0.041 0.000 1.056 31 V HN 1.185 nan 8.190 nan 0.000 0.436 32 G N 0.678 109.454 108.800 -0.041 0.000 2.466 32 G HA2 0.450 4.412 3.960 0.004 0.000 0.291 32 G HA3 0.450 4.412 3.960 0.004 0.000 0.291 32 G C -0.810 174.066 174.900 -0.041 0.000 1.460 32 G CA -0.463 44.616 45.100 -0.035 0.000 0.791 32 G HN 0.676 nan 8.290 nan 0.000 0.505 33 N N -1.477 117.203 118.700 -0.034 0.000 2.727 33 N HA -0.157 4.585 4.740 0.004 0.000 0.249 33 N C 0.557 176.041 175.510 -0.043 0.000 1.048 33 N CA 1.004 54.035 53.050 -0.032 0.000 0.714 33 N CB -1.203 37.267 38.487 -0.029 0.000 0.959 33 N HN 0.742 nan 8.380 nan 0.000 0.544 34 V N -0.481 119.398 119.914 -0.059 0.000 2.763 34 V HA 0.364 4.487 4.120 0.004 0.000 0.306 34 V C 1.821 177.884 176.094 -0.052 0.000 1.059 34 V CA 1.282 63.533 62.300 -0.083 0.000 1.138 34 V CB 0.959 32.703 31.823 -0.133 0.000 0.940 34 V HN 0.741 nan 8.190 nan 0.000 0.489 35 G N 3.182 111.954 108.800 -0.047 0.000 2.199 35 G HA2 -0.224 3.739 3.960 0.004 0.000 0.254 35 G HA3 -0.224 3.739 3.960 0.004 0.000 0.254 35 G C 0.149 175.052 174.900 0.004 0.000 0.982 35 G CA 0.392 45.489 45.100 -0.005 0.000 0.632 35 G HN 0.663 nan 8.290 nan 0.000 0.529 36 Q N 0.689 120.484 119.800 -0.008 0.000 2.169 36 Q HA 0.503 4.846 4.340 0.004 0.000 0.234 36 Q C 0.358 176.359 176.000 0.001 0.000 0.980 36 Q CA -0.327 55.474 55.803 -0.003 0.000 0.941 36 Q CB 0.736 29.468 28.738 -0.010 0.000 1.199 36 Q HN 0.506 nan 8.270 nan 0.000 0.496 37 D N -0.314 120.088 120.400 0.004 0.000 2.352 37 D HA -0.104 4.538 4.640 0.004 0.000 0.238 37 D C 0.708 177.007 176.300 -0.001 0.000 1.286 37 D CA -0.289 53.716 54.000 0.009 0.000 0.923 37 D CB 0.540 41.346 40.800 0.010 0.000 1.146 37 D HN 0.461 nan 8.370 nan 0.000 0.471 38 I N -0.323 120.253 120.570 0.011 0.000 2.163 38 I HA -0.213 3.960 4.170 0.004 0.000 0.243 38 I C 2.062 178.134 176.117 -0.074 0.000 1.085 38 I CA 1.780 63.080 61.300 -0.001 0.000 1.347 38 I CB -0.625 37.406 38.000 0.052 0.000 1.044 38 I HN 0.696 nan 8.210 nan 0.000 0.408 39 E N -0.535 119.634 120.200 -0.053 0.000 2.085 39 E HA -0.272 4.081 4.350 0.004 0.000 0.194 39 E C 2.301 178.847 176.600 -0.090 0.000 0.994 39 E CA 1.557 57.913 56.400 -0.073 0.000 0.801 39 E CB -0.291 29.393 29.700 -0.027 0.000 0.743 39 E HN 0.528 nan 8.360 nan 0.000 0.453 40 S N -0.373 115.292 115.700 -0.058 0.000 2.402 40 S HA -0.157 4.316 4.470 0.004 0.000 0.229 40 S C 1.912 176.467 174.600 -0.076 0.000 1.021 40 S CA 1.188 59.358 58.200 -0.050 0.000 0.974 40 S CB -0.095 63.089 63.200 -0.026 0.000 0.800 40 S HN 0.336 nan 8.310 nan 0.000 0.484 41 Q N -0.089 119.656 119.800 -0.093 0.000 2.172 41 Q HA 0.031 4.374 4.340 0.004 0.000 0.200 41 Q C 2.096 177.998 176.000 -0.164 0.000 0.964 41 Q CA 1.153 56.905 55.803 -0.086 0.000 0.855 41 Q CB -0.153 28.562 28.738 -0.039 0.000 0.918 41 Q HN 0.586 nan 8.270 nan 0.000 0.444 42 I N 0.949 121.282 120.570 -0.395 0.000 2.163 42 I HA -0.282 3.890 4.170 0.004 0.000 0.240 42 I C 1.673 177.465 176.117 -0.543 0.000 1.081 42 I CA 1.207 62.014 61.300 -0.822 0.000 1.353 42 I CB -0.283 37.134 38.000 -0.972 0.000 1.054 42 I HN 0.219 nan 8.210 nan 0.000 0.407 43 N N 0.600 119.163 118.700 -0.229 0.000 2.104 43 N HA -0.170 4.572 4.740 0.004 0.000 0.190 43 N C 1.936 177.443 175.510 -0.006 0.000 1.024 43 N CA 1.388 54.420 53.050 -0.029 0.000 0.853 43 N CB -0.343 38.153 38.487 0.014 0.000 1.008 43 N HN 0.412 nan 8.380 nan 0.000 0.424 44 G N 0.266 109.040 108.800 -0.043 0.000 2.422 44 G HA2 -0.184 3.779 3.960 0.004 0.000 0.218 44 G HA3 -0.184 3.779 3.960 0.004 0.000 0.218 44 G C 1.522 176.422 174.900 0.001 0.000 1.146 44 G CA 0.857 45.948 45.100 -0.014 0.000 0.769 44 G HN 0.397 nan 8.290 nan 0.000 0.547 45 A N 0.523 123.327 122.820 -0.027 0.000 1.897 45 A HA 0.201 4.524 4.320 0.004 0.000 0.215 45 A C 2.112 179.761 177.584 0.109 0.000 1.181 45 A CA 1.198 53.245 52.037 0.016 0.000 0.620 45 A CB -0.469 18.577 19.000 0.076 0.000 0.821 45 A HN 0.227 nan 8.150 nan 0.000 0.443 46 F N 1.087 121.114 119.950 0.128 0.000 2.171 46 F HA -0.128 4.402 4.527 0.005 0.000 0.300 46 F C 1.981 177.794 175.800 0.022 0.000 1.090 46 F CA 1.023 59.081 58.000 0.097 0.000 1.293 46 F CB -0.958 38.109 39.000 0.112 0.000 1.013 46 F HN 0.227 nan 8.300 nan 0.000 0.486 47 D N 0.078 120.588 120.400 0.184 0.000 2.123 47 D HA -0.153 4.490 4.640 0.004 0.000 0.196 47 D C 1.338 177.670 176.300 0.053 0.000 0.992 47 D CA 0.969 55.017 54.000 0.081 0.000 0.833 47 D CB -0.428 40.399 40.800 0.046 0.000 0.954 47 D HN 0.273 nan 8.370 nan 0.000 0.455 51 R N 1.904 122.387 120.500 -0.028 0.000 2.073 51 R HA -0.022 4.320 4.340 0.004 0.000 0.234 51 R C 2.104 178.379 176.300 -0.042 0.000 1.134 51 R CA 1.770 57.852 56.100 -0.031 0.000 0.952 51 R CB 0.070 30.362 30.300 -0.014 0.000 0.850 51 R HN -0.013 nan 8.270 nan 0.000 0.433 52 R N 0.150 120.630 120.500 -0.034 0.000 2.075 52 R HA -0.073 4.270 4.340 0.004 0.000 0.232 52 R C 2.422 178.667 176.300 -0.092 0.000 1.126 52 R CA 1.439 57.516 56.100 -0.039 0.000 0.963 52 R CB -0.334 29.961 30.300 -0.009 0.000 0.858 52 R HN 0.258 nan 8.270 nan 0.000 0.435 53 L N 0.115 121.276 121.223 -0.104 0.000 2.131 53 L HA -0.127 4.216 4.340 0.004 0.000 0.210 53 L C 2.572 179.319 176.870 -0.204 0.000 1.092 53 L CA 1.061 55.796 54.840 -0.175 0.000 0.759 53 L CB -0.523 41.440 42.059 -0.161 0.000 0.903 53 L HN 0.253 nan 8.230 nan 0.000 0.435 54 A N 0.055 122.786 122.820 -0.149 0.000 2.070 54 A HA -0.124 4.199 4.320 0.004 0.000 0.220 54 A C 2.221 179.717 177.584 -0.147 0.000 1.159 54 A CA 1.070 53.025 52.037 -0.137 0.000 0.656 54 A CB -0.612 18.331 19.000 -0.096 0.000 0.800 54 A HN 0.393 nan 8.150 nan 0.000 0.453 55 L N -0.384 120.741 121.223 -0.163 0.000 2.187 55 L HA -0.137 4.206 4.340 0.004 0.000 0.213 55 L C 1.657 178.348 176.870 -0.299 0.000 1.100 55 L CA 1.354 56.079 54.840 -0.190 0.000 0.765 55 L CB -0.315 41.628 42.059 -0.192 0.000 0.904 55 L HN 0.447 nan 8.230 nan 0.000 0.437 56 V N -4.296 115.408 119.914 -0.349 0.000 3.085 56 V HA 0.530 4.652 4.120 0.004 0.000 0.345 56 V C 1.105 177.034 176.094 -0.273 0.000 1.397 56 V CA 0.048 62.141 62.300 -0.345 0.000 1.165 56 V CB -0.222 31.333 31.823 -0.446 0.000 1.153 56 V HN 0.382 nan 8.190 nan 0.000 0.495 57 G N 1.036 109.706 108.800 -0.216 0.000 2.225 57 G HA2 -0.244 3.719 3.960 0.004 0.000 0.267 57 G HA3 -0.244 3.719 3.960 0.004 0.000 0.267 57 G C -0.117 174.657 174.900 -0.210 0.000 1.024 57 G CA 0.974 45.966 45.100 -0.180 0.000 0.784 57 G HN 0.599 nan 8.290 nan 0.000 0.507 58 L N -0.450 120.618 121.223 -0.258 0.000 2.331 58 L HA 0.884 5.226 4.340 0.004 0.000 0.268 58 L C 1.053 177.801 176.870 -0.203 0.000 1.015 58 L CA -0.295 54.388 54.840 -0.262 0.000 0.807 58 L CB 1.947 43.779 42.059 -0.378 0.000 1.293 58 L HN 0.427 nan 8.230 nan 0.000 0.451 59 T N -3.330 111.112 114.554 -0.187 0.000 2.716 59 T HA 0.400 4.752 4.350 0.004 0.000 0.286 59 T C 0.873 175.461 174.700 -0.186 0.000 1.052 59 T CA -0.850 61.143 62.100 -0.179 0.000 1.024 59 T CB 0.767 69.534 68.868 -0.168 0.000 1.349 59 T HN 0.396 nan 8.240 nan 0.000 0.525 60 L N 0.453 121.519 121.223 -0.261 0.000 2.261 60 L HA -0.068 4.275 4.340 0.004 0.000 0.216 60 L C 2.004 178.781 176.870 -0.156 0.000 1.114 60 L CA 1.282 55.916 54.840 -0.344 0.000 0.777 60 L CB -0.704 40.823 42.059 -0.886 0.000 0.910 60 L HN 0.676 nan 8.230 nan 0.000 0.440 61 D N 0.552 120.869 120.400 -0.137 0.000 2.221 61 D HA -0.172 4.470 4.640 0.004 0.000 0.204 61 D C 2.058 178.345 176.300 -0.021 0.000 0.982 61 D CA 1.476 55.438 54.000 -0.063 0.000 0.857 61 D CB 0.126 40.876 40.800 -0.083 0.000 0.934 61 D HN 0.369 nan 8.370 nan 0.000 0.475 62 A N 0.117 122.912 122.820 -0.042 0.000 2.178 62 A HA 0.111 4.433 4.320 0.004 0.000 0.211 62 A C 0.991 178.603 177.584 0.046 0.000 1.157 62 A CA -0.103 51.925 52.037 -0.015 0.000 0.780 62 A CB 0.306 19.245 19.000 -0.101 0.000 0.828 62 A HN 0.027 nan 8.150 nan 0.000 0.476 63 V N 1.653 121.609 119.914 0.071 0.000 2.479 63 V HA 0.091 4.214 4.120 0.004 0.000 0.281 63 V C 1.573 177.744 176.094 0.129 0.000 1.031 63 V CA 0.617 62.991 62.300 0.124 0.000 1.038 63 V CB 0.992 32.939 31.823 0.208 0.000 0.981 63 V HN 0.430 nan 8.190 nan 0.000 0.478 64 V N 1.259 121.244 119.914 0.119 0.000 3.431 64 V HA 0.324 4.447 4.120 0.004 0.000 0.253 64 V C 0.442 176.587 176.094 0.085 0.000 1.184 64 V CA 0.682 63.042 62.300 0.100 0.000 1.104 64 V CB 0.402 32.292 31.823 0.112 0.000 0.799 64 V HN 0.793 nan 8.190 nan 0.000 0.462 68 C N 2.828 122.143 119.300 0.025 0.000 2.255 68 C HA 0.594 5.057 4.460 0.004 0.000 0.326 68 C C 0.407 175.286 174.990 -0.185 0.000 1.258 68 C CA -0.751 58.198 59.018 -0.114 0.000 1.676 68 C CB -0.467 27.377 27.740 0.173 0.000 2.314 68 C HN 0.366 nan 8.230 nan 0.000 0.509 69 L N 3.759 124.694 121.223 -0.480 0.000 2.287 69 L HA 0.592 4.935 4.340 0.004 0.000 0.287 69 L C -0.658 176.117 176.870 -0.158 0.000 1.022 69 L CA -0.049 54.688 54.840 -0.172 0.000 0.814 69 L CB 0.533 42.604 42.059 0.021 0.000 1.217 69 L HN 0.540 nan 8.230 nan 0.000 0.420 70 F N 1.504 121.534 119.950 0.135 0.000 2.508 70 F HA 0.448 4.978 4.527 0.006 0.000 0.325 70 F C 1.230 177.104 175.800 0.122 0.000 1.090 70 F CA -0.733 57.420 58.000 0.255 0.000 0.945 70 F CB 1.978 41.103 39.000 0.210 0.000 1.156 70 F HN 0.412 nan 8.300 nan 0.000 0.463 71 R N 0.344 121.098 120.500 0.424 0.000 2.115 71 R HA -0.090 4.253 4.340 0.004 0.000 0.226 71 R C -0.408 176.009 176.300 0.195 0.000 1.100 71 R CA 1.255 57.477 56.100 0.203 0.000 0.980 71 R CB 0.062 30.536 30.300 0.290 0.000 0.875 71 R HN 0.637 nan 8.270 nan 0.000 0.445 72 D N -0.118 120.453 120.400 0.284 0.000 2.440 72 D HA 0.008 4.651 4.640 0.004 0.000 0.252 72 D C 0.358 176.729 176.300 0.117 0.000 1.180 72 D CA -0.245 53.885 54.000 0.217 0.000 0.894 72 D CB 1.987 42.913 40.800 0.210 0.000 1.111 72 D HN -0.109 nan 8.370 nan 0.000 0.544 73 V N 4.492 124.385 119.914 -0.035 0.000 2.913 73 V HA -0.094 4.029 4.120 0.004 0.000 0.260 73 V C 0.998 176.773 176.094 -0.531 0.000 1.098 73 V CA 1.125 63.167 62.300 -0.430 0.000 1.121 73 V CB -0.450 31.160 31.823 -0.354 0.000 0.714 73 V HN 0.598 nan 8.190 nan 0.000 0.487 74 W N -0.082 121.088 121.300 -0.217 0.000 2.721 74 W HA 0.000 4.662 4.660 0.003 0.000 0.245 74 W C 1.924 178.336 176.519 -0.179 0.000 1.276 74 W CA 0.443 57.687 57.345 -0.169 0.000 1.342 74 W CB -0.568 28.840 29.460 -0.088 0.000 1.135 74 W HN 0.269 nan 8.180 nan 0.000 0.654 75 N N 0.504 119.164 118.700 -0.066 0.000 2.521 75 N HA -0.025 4.718 4.740 0.004 0.000 0.188 75 N C 1.466 176.893 175.510 -0.137 0.000 1.146 75 N CA 0.620 53.650 53.050 -0.034 0.000 0.893 75 N CB -0.351 38.234 38.487 0.163 0.000 0.975 75 N HN 0.260 nan 8.380 nan 0.000 0.451 76 I N 1.738 122.053 120.570 -0.426 0.000 2.113 76 I HA -0.280 3.892 4.170 0.004 0.000 0.242 76 I C -0.642 175.457 176.117 -0.029 0.000 1.057 76 I CA 1.680 62.837 61.300 -0.237 0.000 1.314 76 I CB -1.281 36.550 38.000 -0.282 0.000 1.022 76 I HN 0.084 nan 8.210 nan 0.000 0.408 77 P HA -0.083 nan 4.420 nan 0.000 0.218 77 P C 0.776 178.092 177.300 0.027 0.000 1.148 77 P CA 0.914 64.019 63.100 0.008 0.000 0.822 77 P CB -0.061 31.651 31.700 0.020 0.000 0.784 84 K N 1.832 122.324 120.400 0.154 0.000 2.057 84 K HA -0.136 4.186 4.320 0.004 0.000 0.207 84 K C 1.554 178.285 176.600 0.219 0.000 1.049 84 K CA 1.658 58.076 56.287 0.219 0.000 0.931 84 K CB -0.037 32.524 32.500 0.101 0.000 0.714 84 K HN 0.393 nan 8.250 nan 0.000 0.440 85 E N 0.523 120.820 120.200 0.161 0.000 2.051 85 E HA -0.175 4.178 4.350 0.004 0.000 0.192 85 E C 2.143 178.809 176.600 0.111 0.000 0.991 85 E CA 1.170 57.641 56.400 0.118 0.000 0.799 85 E CB -0.007 29.752 29.700 0.097 0.000 0.748 85 E HN 0.281 nan 8.360 nan 0.000 0.449 86 R N -0.696 119.890 120.500 0.144 0.000 2.189 86 R HA 0.068 4.410 4.340 0.004 0.000 0.203 86 R C 1.774 178.014 176.300 -0.100 0.000 1.012 86 R CA 0.407 56.514 56.100 0.011 0.000 1.015 86 R CB 0.106 30.384 30.300 -0.037 0.000 0.938 86 R HN 0.102 nan 8.270 nan 0.000 0.472 87 F N 0.870 120.804 119.950 -0.027 0.000 2.754 87 F HA 0.138 4.667 4.527 0.004 0.000 0.297 87 F C 0.610 176.343 175.800 -0.111 0.000 1.122 87 F CA -0.164 57.804 58.000 -0.054 0.000 1.400 87 F CB -0.215 38.818 39.000 0.054 0.000 1.117 87 F HN 0.021 nan 8.300 nan 0.000 0.587 88 N N 0.966 119.731 118.700 0.107 0.000 2.666 88 N HA -0.245 4.497 4.740 0.004 0.000 0.274 88 N C 1.131 176.553 175.510 -0.145 0.000 1.043 88 N CA 0.522 53.575 53.050 0.005 0.000 0.782 88 N CB -0.808 37.667 38.487 -0.021 0.000 0.912 88 N HN 0.683 nan 8.380 nan 0.000 0.556 89 G N 0.789 109.388 108.800 -0.335 0.000 2.205 89 G HA2 -0.325 3.638 3.960 0.004 0.000 0.261 89 G HA3 -0.325 3.638 3.960 0.004 0.000 0.261 89 G C 0.048 174.473 174.900 -0.792 0.000 0.980 89 G CA 0.666 45.445 45.100 -0.535 0.000 0.632 89 G HN 0.634 nan 8.290 nan 0.000 0.533 90 R N 0.055 120.113 120.500 -0.735 0.000 2.358 90 R HA 0.591 4.934 4.340 0.004 0.000 0.309 90 R C -1.073 175.029 176.300 -0.330 0.000 1.026 90 R CA -0.607 55.236 56.100 -0.430 0.000 0.909 90 R CB 0.749 30.951 30.300 -0.164 0.000 1.153 90 R HN 0.239 nan 8.270 nan 0.000 0.515 91 Y N 2.048 122.365 120.300 0.029 0.000 2.457 91 Y HA 0.486 5.038 4.550 0.003 0.000 0.333 91 Y C -1.606 174.258 175.900 -0.060 0.000 1.119 91 Y CA -2.919 55.141 58.100 -0.068 0.000 1.143 91 Y CB 0.518 38.909 38.460 -0.115 0.000 1.230 91 Y HN 0.432 nan 8.280 nan 0.000 0.469 92 P HA 0.457 nan 4.420 nan 0.000 0.278 92 P C -1.021 176.292 177.300 0.022 0.000 1.266 92 P CA -0.687 62.435 63.100 0.036 0.000 0.807 92 P CB 0.857 32.569 31.700 0.021 0.000 1.094 93 A N 1.382 124.220 122.820 0.031 0.000 2.445 93 A HA 0.495 4.818 4.320 0.004 0.000 0.242 93 A C 0.625 178.220 177.584 0.019 0.000 1.075 93 A CA -0.044 52.007 52.037 0.022 0.000 0.777 93 A CB -0.188 18.829 19.000 0.028 0.000 1.013 93 A HN 0.757 nan 8.150 nan 0.000 0.493 94 R N 0.625 121.134 120.500 0.015 0.000 2.752 94 R HA 0.762 5.105 4.340 0.004 0.000 0.271 94 R C -1.277 175.043 176.300 0.034 0.000 1.026 94 R CA -0.961 55.157 56.100 0.030 0.000 0.901 94 R CB 1.362 31.680 30.300 0.029 0.000 1.243 94 R HN 0.763 nan 8.270 nan 0.000 0.463 95 K N 0.393 120.825 120.400 0.054 0.000 2.536 95 K HA 0.570 4.893 4.320 0.004 0.000 0.269 95 K C -1.521 175.136 176.600 0.095 0.000 0.965 95 K CA -0.925 55.393 56.287 0.052 0.000 0.860 95 K CB 2.487 35.008 32.500 0.035 0.000 1.423 95 K HN 0.504 nan 8.250 nan 0.000 0.438 96 S N 1.320 117.080 115.700 0.101 0.000 2.513 96 S HA 0.673 5.146 4.470 0.004 0.000 0.299 96 S C -0.733 173.940 174.600 0.122 0.000 1.087 96 S CA -0.881 57.438 58.200 0.198 0.000 1.012 96 S CB 0.755 64.105 63.200 0.250 0.000 1.044 96 S HN 0.663 nan 8.310 nan 0.000 0.485 97 I N 0.299 120.971 120.570 0.169 0.000 2.828 97 I HA 0.625 4.798 4.170 0.004 0.000 0.302 97 I C -0.899 175.290 176.117 0.119 0.000 1.101 97 I CA -0.858 60.491 61.300 0.081 0.000 1.031 97 I CB 1.986 40.002 38.000 0.026 0.000 1.231 97 I HN 0.553 nan 8.210 nan 0.000 0.427 98 Q N 3.177 122.996 119.800 0.032 0.000 2.257 98 Q HA 0.598 4.941 4.340 0.004 0.000 0.255 98 Q C -1.001 174.955 176.000 -0.073 0.000 0.920 98 Q CA -0.294 55.521 55.803 0.020 0.000 0.927 98 Q CB 1.486 30.222 28.738 -0.003 0.000 1.229 98 Q HN 0.888 nan 8.270 nan 0.000 0.433 99 T N 2.228 116.666 114.554 -0.193 0.000 2.889 99 T HA 0.244 4.596 4.350 0.004 0.000 0.315 99 T C -1.376 172.984 174.700 -0.566 0.000 1.291 99 T CA -0.776 61.127 62.100 -0.327 0.000 1.028 99 T CB 1.301 69.964 68.868 -0.343 0.000 1.235 99 T HN 0.596 nan 8.240 nan 0.000 0.491 100 E N 1.790 121.741 120.200 -0.415 0.000 2.392 100 E HA 0.425 4.778 4.350 0.004 0.000 0.259 100 E C -0.748 175.519 176.600 -0.556 0.000 1.108 100 E CA 0.101 56.261 56.400 -0.400 0.000 0.916 100 E CB 0.385 29.988 29.700 -0.162 0.000 0.989 100 E HN 0.453 nan 8.360 nan 0.000 0.432 101 F N -0.818 119.121 119.950 -0.018 0.000 2.556 101 F HA 0.413 4.946 4.527 0.010 0.000 0.327 101 F C 0.802 176.575 175.800 -0.045 0.000 1.059 101 F CA -1.181 56.795 58.000 -0.040 0.000 0.953 101 F CB 1.172 40.165 39.000 -0.012 0.000 1.227 101 F HN 0.427 nan 8.300 nan 0.000 0.478 102 A N 1.402 124.280 122.820 0.097 0.000 2.810 102 A HA 0.248 4.570 4.320 0.004 0.000 0.247 102 A C -0.471 176.934 177.584 -0.298 0.000 1.576 102 A CA 0.398 52.382 52.037 -0.088 0.000 1.294 102 A CB -1.446 17.466 19.000 -0.147 0.000 0.976 102 A HN 0.654 nan 8.150 nan 0.000 0.631 103 H N 0.112 119.243 119.070 0.102 0.000 3.079 103 H HA 0.173 4.735 4.556 0.010 0.000 0.356 103 H C -0.477 174.891 175.328 0.067 0.000 1.221 103 H CA -0.664 55.418 56.048 0.058 0.000 1.185 103 H CB 1.044 30.783 29.762 -0.039 0.000 1.882 103 H HN 0.702 nan 8.280 nan 0.000 0.543 104 H N 0.687 119.879 119.070 0.204 0.000 2.948 104 H HA 0.160 4.716 4.556 0.000 0.000 0.351 104 H C 0.170 175.586 175.328 0.147 0.000 1.079 104 H CA 0.491 56.622 56.048 0.138 0.000 1.407 104 H CB 0.758 30.580 29.762 0.100 0.000 1.373 104 H HN 0.676 nan 8.280 nan 0.000 0.605 105 G N 0.879 109.802 108.800 0.204 0.000 2.714 105 G HA2 0.483 4.445 3.960 0.004 0.000 0.197 105 G HA3 0.483 4.445 3.960 0.004 0.000 0.197 105 G C 0.400 175.415 174.900 0.193 0.000 1.449 105 G CA -0.117 45.075 45.100 0.155 0.000 1.065 105 G HN 1.138 nan 8.290 nan 0.000 0.575 106 G N -0.513 108.375 108.800 0.147 0.000 2.562 106 G HA2 -0.115 3.848 3.960 0.004 0.000 0.250 106 G HA3 -0.115 3.848 3.960 0.004 0.000 0.250 106 G C -2.495 172.481 174.900 0.127 0.000 1.269 106 G CA -0.033 45.146 45.100 0.132 0.000 0.919 106 G HN 0.792 nan 8.290 nan 0.000 0.574 107 P HA 0.285 nan 4.420 nan 0.000 0.268 107 P C 0.361 177.746 177.300 0.141 0.000 1.204 107 P CA 0.887 64.046 63.100 0.099 0.000 0.768 107 P CB 0.632 32.376 31.700 0.073 0.000 0.842 108 Q N -0.465 119.396 119.800 0.102 0.000 2.426 108 Q HA -0.218 4.125 4.340 0.004 0.000 0.254 108 Q C 0.392 176.451 176.000 0.098 0.000 1.017 108 Q CA 1.467 57.331 55.803 0.103 0.000 1.083 108 Q CB -2.759 26.047 28.738 0.114 0.000 1.552 108 Q HN 0.607 nan 8.270 nan 0.000 0.532 109 G N 0.334 109.160 108.800 0.043 0.000 2.543 109 G HA2 0.523 4.486 3.960 0.004 0.000 0.290 109 G HA3 0.523 4.486 3.960 0.004 0.000 0.290 109 G C -0.554 174.251 174.900 -0.157 0.000 1.310 109 G CA -0.591 44.384 45.100 -0.208 0.000 1.025 109 G HN 0.219 nan 8.290 nan 0.000 0.502 110 L N -0.285 120.823 121.223 -0.192 0.000 2.276 110 L HA 0.504 4.847 4.340 0.004 0.000 0.286 110 L C 0.319 177.177 176.870 -0.019 0.000 1.061 110 L CA -0.010 54.724 54.840 -0.176 0.000 0.807 110 L CB 0.939 42.820 42.059 -0.297 0.000 1.177 110 L HN 0.446 nan 8.230 nan 0.000 0.429 111 L N 5.274 126.496 121.223 -0.002 0.000 2.878 111 L HA 0.398 4.741 4.340 0.004 0.000 0.253 111 L C -0.617 176.445 176.870 0.319 0.000 1.135 111 L CA -0.133 54.837 54.840 0.216 0.000 0.943 111 L CB 0.325 42.491 42.059 0.178 0.000 1.307 111 L HN 0.530 nan 8.230 nan 0.000 0.545 112 F N 0.783 120.627 119.950 -0.178 0.000 2.622 112 F HA 0.474 5.002 4.527 0.001 0.000 0.318 112 F C -1.300 174.267 175.800 -0.388 0.000 1.135 112 F CA -0.400 57.454 58.000 -0.243 0.000 1.015 112 F CB 1.431 40.260 39.000 -0.285 0.000 1.275 112 F HN -0.178 nan 8.300 nan 0.000 0.457 113 Q N 3.498 122.701 119.800 -0.995 0.000 2.484 113 Q HA 0.845 5.188 4.340 0.004 0.000 0.285 113 Q C -1.869 173.516 176.000 -1.025 0.000 1.097 113 Q CA -1.408 53.935 55.803 -0.765 0.000 0.802 113 Q CB 3.406 31.921 28.738 -0.371 0.000 1.444 113 Q HN 0.553 nan 8.270 nan 0.000 0.429 114 V N 1.313 120.943 119.914 -0.473 0.000 2.932 114 V HA 0.484 4.607 4.120 0.004 0.000 0.307 114 V C -1.877 174.207 176.094 -0.017 0.000 1.147 114 V CA -0.379 61.774 62.300 -0.245 0.000 0.951 114 V CB 2.198 34.003 31.823 -0.029 0.000 1.031 114 V HN 0.976 nan 8.190 nan 0.000 0.426 115 D N 3.637 124.061 120.400 0.040 0.000 2.614 115 D HA 0.917 5.560 4.640 0.004 0.000 0.264 115 D C -0.132 176.235 176.300 0.112 0.000 1.092 115 D CA 0.003 54.055 54.000 0.086 0.000 1.071 115 D CB 1.898 42.758 40.800 0.099 0.000 1.443 115 D HN 1.103 nan 8.370 nan 0.000 0.528 116 G N -1.661 107.210 108.800 0.118 0.000 2.340 116 G HA2 0.495 4.458 3.960 0.004 0.000 0.299 116 G HA3 0.495 4.458 3.960 0.004 0.000 0.299 116 G C -1.966 172.985 174.900 0.085 0.000 1.291 116 G CA -0.397 44.771 45.100 0.113 0.000 0.841 116 G HN 0.622 nan 8.290 nan 0.000 0.500 117 V N 0.085 120.031 119.914 0.053 0.000 2.638 117 V HA 0.841 4.964 4.120 0.004 0.000 0.306 117 V C 0.296 176.432 176.094 0.069 0.000 1.052 117 V CA -0.055 62.223 62.300 -0.036 0.000 0.885 117 V CB 1.144 32.913 31.823 -0.091 0.000 0.999 117 V HN 1.658 nan 8.190 nan 0.000 0.424 118 A N 3.713 126.594 122.820 0.100 0.000 2.430 118 A HA 0.948 5.271 4.320 0.004 0.000 0.300 118 A C -1.838 175.892 177.584 0.244 0.000 1.124 118 A CA -0.654 51.468 52.037 0.142 0.000 0.766 118 A CB 1.888 20.914 19.000 0.044 0.000 1.328 118 A HN 1.045 nan 8.150 nan 0.000 0.424 119 Y N 0.342 120.635 120.300 -0.012 0.000 2.457 119 Y HA 0.630 5.183 4.550 0.004 0.000 0.343 119 Y C -0.519 175.320 175.900 -0.102 0.000 0.994 119 Y CA -0.278 57.721 58.100 -0.169 0.000 1.031 119 Y CB 2.108 40.373 38.460 -0.324 0.000 1.246 119 Y HN 0.803 nan 8.280 nan 0.000 0.449 120 S N 5.502 120.800 115.700 -0.671 0.000 2.668 120 S HA 0.365 4.837 4.470 0.004 0.000 0.277 120 S C -1.722 172.429 174.600 -0.749 0.000 1.170 120 S CA -0.853 56.987 58.200 -0.601 0.000 0.994 120 S CB 0.666 63.665 63.200 -0.335 0.000 1.051 120 S HN 0.684 nan 8.310 nan 0.000 0.484 121 K N 3.379 123.361 120.400 -0.696 0.000 2.379 121 K HA 0.330 4.653 4.320 0.004 0.000 0.284 121 K C -0.335 176.146 176.600 -0.198 0.000 1.044 121 K CA 0.448 56.520 56.287 -0.357 0.000 0.974 121 K CB 0.034 32.474 32.500 -0.099 0.000 0.962 121 K HN 0.702 nan 8.250 nan 0.000 0.474 122 H N 0.000 118.989 119.070 -0.135 0.000 2.539 122 H HA 0.000 4.558 4.556 0.004 0.000 0.296 122 H CA 0.000 56.009 56.048 -0.065 0.000 1.023 122 H CB 0.000 29.737 29.762 -0.042 0.000 1.292 122 H HN 0.000 nan 8.280 nan 0.000 0.496