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 1llr_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 0.000 174.702 174.700 0.004 0.000 1.109 1 T CA 0.000 62.104 62.100 0.007 0.000 1.349 1 T CB 0.000 68.876 68.868 0.013 0.000 0.612 2 P HA 0.371 nan 4.420 nan 0.000 0.272 2 P C 0.303 177.603 177.300 0.001 0.000 1.223 2 P CA -0.372 62.730 63.100 0.003 0.000 0.784 2 P CB 0.678 32.385 31.700 0.011 0.000 0.923 3 Q N 0.601 120.399 119.800 -0.003 0.000 2.402 3 Q HA 0.047 4.388 4.340 0.001 0.000 0.206 3 Q C 0.195 176.191 176.000 -0.006 0.000 0.919 3 Q CA 0.748 56.549 55.803 -0.004 0.000 0.923 3 Q CB -0.009 28.725 28.738 -0.006 0.000 1.048 3 Q HN 0.735 nan 8.270 nan 0.000 0.515 4 N N -2.019 116.676 118.700 -0.008 0.000 2.927 4 N HA 0.133 4.873 4.740 0.001 0.000 0.248 4 N C -0.000 175.500 175.510 -0.016 0.000 1.443 4 N CA -0.605 52.437 53.050 -0.013 0.000 0.870 4 N CB 0.223 38.701 38.487 -0.015 0.000 1.444 4 N HN -0.118 nan 8.380 nan 0.000 0.519 5 I N -0.375 120.180 120.570 -0.025 0.000 2.361 5 I HA -0.220 3.950 4.170 0.001 0.000 0.251 5 I C 0.970 177.063 176.117 -0.041 0.000 1.133 5 I CA 1.562 62.840 61.300 -0.037 0.000 1.413 5 I CB -0.083 37.888 38.000 -0.049 0.000 1.073 5 I HN 0.727 nan 8.210 nan 0.000 0.424 6 T N 0.476 115.008 114.554 -0.036 0.000 2.737 6 T HA -0.153 4.198 4.350 0.001 0.000 0.265 6 T C 1.430 176.112 174.700 -0.030 0.000 1.038 6 T CA 1.630 63.707 62.100 -0.038 0.000 1.144 6 T CB -0.291 68.556 68.868 -0.035 0.000 0.866 6 T HN 0.381 nan 8.240 nan 0.000 0.434 7 D N 0.995 121.382 120.400 -0.022 0.000 2.144 7 D HA -0.015 4.626 4.640 0.001 0.000 0.199 7 D C 2.023 178.320 176.300 -0.005 0.000 0.984 7 D CA 0.461 54.451 54.000 -0.017 0.000 0.834 7 D CB -0.460 40.331 40.800 -0.016 0.000 0.955 7 D HN 0.247 nan 8.370 nan 0.000 0.465 8 L N 0.261 121.490 121.223 0.009 0.000 2.017 8 L HA -0.174 4.166 4.340 0.001 0.000 0.208 8 L C 2.496 179.428 176.870 0.104 0.000 1.073 8 L CA 1.346 56.220 54.840 0.056 0.000 0.745 8 L CB -0.227 41.854 42.059 0.037 0.000 0.894 8 L HN 0.157 nan 8.230 nan 0.000 0.432 9 C N 0.107 119.419 119.300 0.020 0.000 2.411 9 C HA -0.120 4.340 4.460 0.001 0.000 0.279 9 C C 2.921 177.931 174.990 0.034 0.000 1.288 9 C CA 0.846 59.860 59.018 -0.006 0.000 1.764 9 C CB -1.213 26.478 27.740 -0.082 0.000 1.974 9 C HN 0.644 nan 8.230 nan 0.000 0.498 10 A N -0.167 122.652 122.820 -0.002 0.000 2.168 10 A HA -0.051 4.270 4.320 0.001 0.000 0.215 10 A C 1.985 179.521 177.584 -0.079 0.000 1.152 10 A CA 1.240 53.256 52.037 -0.034 0.000 0.716 10 A CB -0.602 18.374 19.000 -0.041 0.000 0.794 10 A HN 0.815 nan 8.150 nan 0.000 0.465 11 E N -1.612 118.530 120.200 -0.097 0.000 2.418 11 E HA -0.043 4.307 4.350 0.001 0.000 0.197 11 E C -0.703 175.566 176.600 -0.551 0.000 1.026 11 E CA 0.326 56.540 56.400 -0.309 0.000 0.862 11 E CB -0.017 29.455 29.700 -0.380 0.000 0.799 11 E HN 0.773 nan 8.360 nan 0.000 0.518 12 Y N -0.506 119.702 120.300 -0.154 0.000 2.468 12 Y HA 0.276 4.826 4.550 0.000 0.000 0.342 12 Y C 0.183 175.980 175.900 -0.171 0.000 1.021 12 Y CA -1.011 57.014 58.100 -0.125 0.000 1.079 12 Y CB 1.088 39.554 38.460 0.010 0.000 1.226 12 Y HN -0.089 nan 8.280 nan 0.000 0.460 13 H N 0.077 119.295 119.070 0.246 0.000 2.547 13 H HA 0.244 4.801 4.556 0.001 0.000 0.362 13 H C -0.132 175.343 175.328 0.245 0.000 1.181 13 H CA -0.204 55.951 56.048 0.178 0.000 1.376 13 H CB 0.301 30.144 29.762 0.136 0.000 1.488 13 H HN 0.681 nan 8.280 nan 0.000 0.583 14 N N -1.200 117.678 118.700 0.297 0.000 2.747 14 N HA -0.196 4.544 4.740 0.001 0.000 0.249 14 N C -0.866 174.749 175.510 0.175 0.000 1.107 14 N CA 0.774 53.967 53.050 0.237 0.000 0.707 14 N CB -0.974 37.690 38.487 0.294 0.000 1.054 14 N HN 0.755 nan 8.380 nan 0.000 0.555 15 T N -2.281 112.310 114.554 0.062 0.000 2.940 15 T HA 0.666 5.017 4.350 0.001 0.000 0.288 15 T C -0.520 174.130 174.700 -0.083 0.000 1.045 15 T CA -0.828 61.219 62.100 -0.089 0.000 1.018 15 T CB 2.672 71.411 68.868 -0.215 0.000 1.151 15 T HN 0.278 nan 8.240 nan 0.000 0.529 16 Q N 0.420 120.148 119.800 -0.121 0.000 2.435 16 Q HA 0.532 4.873 4.340 0.001 0.000 0.282 16 Q C -1.635 174.286 176.000 -0.132 0.000 1.020 16 Q CA -1.190 54.537 55.803 -0.127 0.000 0.820 16 Q CB 1.537 30.179 28.738 -0.161 0.000 1.436 16 Q HN 0.569 nan 8.270 nan 0.000 0.395 17 I N 2.366 122.851 120.570 -0.142 0.000 2.395 17 I HA 0.287 4.457 4.170 0.001 0.000 0.289 17 I C -0.526 175.480 176.117 -0.184 0.000 1.023 17 I CA -0.345 60.886 61.300 -0.116 0.000 1.350 17 I CB 0.664 38.609 38.000 -0.090 0.000 1.409 17 I HN 0.687 nan 8.210 nan 0.000 0.507 18 H N 3.090 122.126 119.070 -0.056 0.000 2.481 18 H HA 0.364 4.920 4.556 0.001 0.000 0.333 18 H C -0.316 174.943 175.328 -0.115 0.000 1.066 18 H CA -0.270 55.752 56.048 -0.042 0.000 1.209 18 H CB 1.320 31.075 29.762 -0.011 0.000 1.445 18 H HN 0.394 nan 8.280 nan 0.000 0.488 19 T N 5.574 120.132 114.554 0.006 0.000 2.753 19 T HA 0.133 4.483 4.350 0.001 0.000 0.297 19 T C 0.742 175.396 174.700 -0.077 0.000 0.981 19 T CA -0.583 61.489 62.100 -0.047 0.000 0.956 19 T CB 0.579 69.425 68.868 -0.038 0.000 0.936 19 T HN 0.302 nan 8.240 nan 0.000 0.463 20 L N 2.051 123.178 121.223 -0.159 0.000 2.349 20 L HA 0.279 4.619 4.340 0.001 0.000 0.200 20 L C 1.086 177.885 176.870 -0.117 0.000 1.064 20 L CA 0.630 55.323 54.840 -0.245 0.000 0.821 20 L CB -1.085 40.599 42.059 -0.624 0.000 1.027 20 L HN 0.645 nan 8.230 nan 0.000 0.476 21 N N 2.126 120.780 118.700 -0.076 0.000 2.699 21 N HA -0.215 4.526 4.740 0.001 0.000 0.256 21 N C -0.380 175.146 175.510 0.026 0.000 0.993 21 N CA 1.029 54.071 53.050 -0.015 0.000 0.759 21 N CB -0.828 37.653 38.487 -0.011 0.000 0.906 21 N HN 0.462 nan 8.380 nan 0.000 0.541 22 D N -0.532 119.909 120.400 0.069 0.000 2.623 22 D HA 0.220 4.860 4.640 0.001 0.000 0.241 22 D C -0.663 175.817 176.300 0.299 0.000 1.241 22 D CA -0.674 53.428 54.000 0.170 0.000 0.788 22 D CB 1.114 42.045 40.800 0.219 0.000 1.413 22 D HN 0.204 nan 8.370 nan 0.000 0.429 23 K N 1.208 121.757 120.400 0.248 0.000 2.180 23 K HA 0.412 4.732 4.320 0.001 0.000 0.251 23 K C 0.169 176.932 176.600 0.273 0.000 1.014 23 K CA -0.514 55.906 56.287 0.221 0.000 0.913 23 K CB 0.700 33.260 32.500 0.100 0.000 1.008 23 K HN 0.382 nan 8.250 nan 0.000 0.490 24 I N 2.294 122.932 120.570 0.113 0.000 2.618 24 I HA -0.055 4.115 4.170 0.001 0.000 0.284 24 I C 0.833 177.013 176.117 0.104 0.000 1.146 24 I CA -0.132 61.082 61.300 -0.144 0.000 1.425 24 I CB 0.223 38.216 38.000 -0.012 0.000 1.383 24 I HN 0.684 nan 8.210 nan 0.000 0.562 25 F N 5.320 125.207 119.950 -0.104 0.000 2.317 25 F HA 0.023 4.550 4.527 0.001 0.000 0.293 25 F C 1.245 177.111 175.800 0.110 0.000 1.085 25 F CA 0.453 58.487 58.000 0.056 0.000 1.390 25 F CB 0.357 39.370 39.000 0.021 0.000 1.077 25 F HN 0.526 nan 8.300 nan 0.000 0.517 26 S N -1.366 114.342 115.700 0.014 0.000 2.564 26 S HA 0.441 4.912 4.470 0.001 0.000 0.274 26 S C -1.654 172.749 174.600 -0.329 0.000 1.124 26 S CA -0.571 57.490 58.200 -0.231 0.000 0.869 26 S CB 1.791 64.950 63.200 -0.068 0.000 1.105 26 S HN 0.203 nan 8.310 nan 0.000 0.472 27 Y N 1.087 120.963 120.300 -0.707 0.000 2.346 27 Y HA 0.624 5.175 4.550 0.001 0.000 0.332 27 Y C -0.963 174.732 175.900 -0.341 0.000 0.985 27 Y CA -0.118 57.657 58.100 -0.541 0.000 1.112 27 Y CB 2.058 40.062 38.460 -0.760 0.000 1.170 27 Y HN 0.895 nan 8.280 nan 0.000 0.447 28 T N 6.426 120.479 114.554 -0.835 0.000 2.841 28 T HA 0.461 4.811 4.350 0.001 0.000 0.283 28 T C -1.327 172.952 174.700 -0.701 0.000 1.000 28 T CA -0.858 60.903 62.100 -0.564 0.000 0.977 28 T CB 1.487 70.168 68.868 -0.312 0.000 0.979 28 T HN 0.707 nan 8.240 nan 0.000 0.446 29 E N 0.750 120.723 120.200 -0.378 0.000 2.331 29 E HA 0.670 5.020 4.350 0.001 0.000 0.275 29 E C -1.413 175.129 176.600 -0.098 0.000 0.895 29 E CA -0.853 55.416 56.400 -0.219 0.000 0.753 29 E CB 2.048 31.704 29.700 -0.075 0.000 1.216 29 E HN 0.439 nan 8.360 nan 0.000 0.434 30 S N 2.273 117.933 115.700 -0.067 0.000 2.526 30 S HA 0.422 4.892 4.470 0.001 0.000 0.293 30 S C -0.085 174.504 174.600 -0.019 0.000 1.092 30 S CA -0.793 57.383 58.200 -0.040 0.000 0.980 30 S CB 1.047 64.220 63.200 -0.045 0.000 1.048 30 S HN 0.635 nan 8.310 nan 0.000 0.483 31 L N 2.567 123.784 121.223 -0.011 0.000 2.766 31 L HA 0.731 5.072 4.340 0.001 0.000 0.242 31 L C 0.737 177.604 176.870 -0.005 0.000 1.136 31 L CA -0.231 54.607 54.840 -0.004 0.000 0.933 31 L CB -0.438 41.621 42.059 0.001 0.000 1.241 31 L HN 0.559 nan 8.230 nan 0.000 0.522 32 A N 0.987 123.801 122.820 -0.009 0.000 2.498 32 A HA 0.533 4.854 4.320 0.001 0.000 0.239 32 A C 0.983 178.563 177.584 -0.006 0.000 1.068 32 A CA 0.266 52.298 52.037 -0.008 0.000 0.766 32 A CB -0.379 18.614 19.000 -0.011 0.000 1.003 32 A HN 0.448 nan 8.150 nan 0.000 0.497 33 G N 0.829 109.627 108.800 -0.004 0.000 2.340 33 G HA2 0.389 4.349 3.960 0.001 0.000 0.245 33 G HA3 0.389 4.349 3.960 0.001 0.000 0.245 33 G C 0.525 175.424 174.900 -0.001 0.000 1.294 33 G CA 0.208 45.308 45.100 -0.002 0.000 0.896 33 G HN 0.990 nan 8.290 nan 0.000 0.522 34 K N 0.448 120.848 120.400 0.001 0.000 3.500 34 K HA -0.153 4.167 4.320 0.001 0.000 0.313 34 K C 0.529 177.130 176.600 0.003 0.000 1.338 34 K CA 1.027 57.316 56.287 0.003 0.000 0.963 34 K CB -0.631 31.870 32.500 0.002 0.000 1.267 34 K HN 0.482 nan 8.250 nan 0.000 0.448 35 R N 0.916 121.415 120.500 -0.001 0.000 2.635 35 R HA 0.108 4.449 4.340 0.001 0.000 0.393 35 R C -1.018 175.277 176.300 -0.008 0.000 1.070 35 R CA -0.180 55.918 56.100 -0.005 0.000 1.118 35 R CB 0.531 30.825 30.300 -0.011 0.000 1.341 35 R HN 0.171 nan 8.270 nan 0.000 0.628 36 E N 2.425 122.624 120.200 -0.002 0.000 1.865 36 E HA 0.239 4.590 4.350 0.001 0.000 0.269 36 E C 0.580 177.179 176.600 -0.001 0.000 1.177 36 E CA 0.141 56.540 56.400 -0.002 0.000 0.932 36 E CB 0.426 30.127 29.700 0.002 0.000 1.066 36 E HN 0.281 nan 8.360 nan 0.000 0.405 37 M N -0.363 119.231 119.600 -0.011 0.000 2.880 37 M HA 0.859 5.339 4.480 0.001 0.000 0.269 37 M C -1.597 174.676 176.300 -0.045 0.000 1.248 37 M CA -1.235 54.058 55.300 -0.012 0.000 0.821 37 M CB 1.708 34.304 32.600 -0.007 0.000 1.650 37 M HN 0.184 nan 8.290 nan 0.000 0.479 38 A N 1.140 123.928 122.820 -0.054 0.000 2.413 38 A HA 0.959 5.279 4.320 0.001 0.000 0.307 38 A C -1.366 176.139 177.584 -0.132 0.000 1.087 38 A CA -0.824 51.116 52.037 -0.162 0.000 0.750 38 A CB 1.575 20.508 19.000 -0.112 0.000 1.296 38 A HN 0.823 nan 8.150 nan 0.000 0.423 39 I N 1.926 122.355 120.570 -0.234 0.000 2.534 39 I HA 0.455 4.626 4.170 0.001 0.000 0.288 39 I C -0.672 175.340 176.117 -0.176 0.000 1.077 39 I CA -0.401 60.816 61.300 -0.139 0.000 1.051 39 I CB 1.905 39.828 38.000 -0.128 0.000 1.234 39 I HN 0.725 nan 8.210 nan 0.000 0.425 40 I N 2.304 122.855 120.570 -0.032 0.000 2.846 40 I HA 0.865 5.035 4.170 0.001 0.000 0.307 40 I C -0.267 175.852 176.117 0.004 0.000 1.053 40 I CA -0.421 60.855 61.300 -0.040 0.000 1.050 40 I CB 2.396 40.412 38.000 0.025 0.000 1.239 40 I HN 0.577 nan 8.210 nan 0.000 0.439 41 T N 0.285 114.796 114.554 -0.072 0.000 2.906 41 T HA 0.700 5.051 4.350 0.001 0.000 0.295 41 T C -0.892 173.706 174.700 -0.170 0.000 1.075 41 T CA -0.522 61.577 62.100 -0.002 0.000 1.005 41 T CB 1.644 70.548 68.868 0.061 0.000 1.136 41 T HN 0.459 nan 8.240 nan 0.000 0.498 42 F N 0.509 120.573 119.950 0.190 0.000 2.557 42 F HA 0.601 5.128 4.527 0.000 0.000 0.336 42 F C 1.837 177.641 175.800 0.007 0.000 1.058 42 F CA -1.373 56.737 58.000 0.183 0.000 0.988 42 F CB 1.873 40.972 39.000 0.166 0.000 1.275 42 F HN 0.737 nan 8.300 nan 0.000 0.488 43 K N 0.911 121.408 120.400 0.162 0.000 2.103 43 K HA -0.215 4.106 4.320 0.001 0.000 0.207 43 K C 1.575 178.087 176.600 -0.147 0.000 1.048 43 K CA 1.942 58.108 56.287 -0.202 0.000 0.930 43 K CB -0.190 32.293 32.500 -0.028 0.000 0.716 43 K HN 0.718 nan 8.250 nan 0.000 0.444 44 N N -0.294 118.410 118.700 0.007 0.000 2.573 44 N HA -0.069 4.672 4.740 0.001 0.000 0.187 44 N C 1.094 176.582 175.510 -0.037 0.000 1.107 44 N CA 1.491 54.533 53.050 -0.014 0.000 0.918 44 N CB 0.145 38.653 38.487 0.034 0.000 0.966 44 N HN 0.427 nan 8.380 nan 0.000 0.448 45 G N -1.275 107.500 108.800 -0.041 0.000 2.195 45 G HA2 -0.150 3.811 3.960 0.001 0.000 0.224 45 G HA3 -0.150 3.811 3.960 0.001 0.000 0.224 45 G C 0.190 175.061 174.900 -0.048 0.000 0.990 45 G CA 0.155 45.218 45.100 -0.061 0.000 0.639 45 G HN 0.790 nan 8.290 nan 0.000 0.514 46 A N 0.617 123.444 122.820 0.012 0.000 2.520 46 A HA 0.595 4.915 4.320 0.001 0.000 0.245 46 A C 0.587 178.037 177.584 -0.223 0.000 1.072 46 A CA 1.569 53.529 52.037 -0.129 0.000 0.761 46 A CB 0.222 19.242 19.000 0.033 0.000 1.004 46 A HN 0.842 nan 8.150 nan 0.000 0.499 47 T N 2.459 116.632 114.554 -0.634 0.000 2.841 47 T HA 0.684 5.035 4.350 0.001 0.000 0.283 47 T C -0.963 173.191 174.700 -0.911 0.000 1.000 47 T CA 0.031 61.830 62.100 -0.503 0.000 0.977 47 T CB 0.613 69.309 68.868 -0.286 0.000 0.979 47 T HN 0.388 nan 8.240 nan 0.000 0.446 48 F N 1.464 121.428 119.950 0.024 0.000 2.588 48 F HA 0.536 5.063 4.527 0.001 0.000 0.310 48 F C -0.009 175.818 175.800 0.044 0.000 1.082 48 F CA -1.132 56.899 58.000 0.052 0.000 0.929 48 F CB 2.087 41.146 39.000 0.099 0.000 1.254 48 F HN 0.494 nan 8.300 nan 0.000 0.455 49 Q N 0.379 120.325 119.800 0.244 0.000 2.348 49 Q HA 0.828 5.169 4.340 0.001 0.000 0.271 49 Q C -1.872 174.235 176.000 0.179 0.000 1.067 49 Q CA -1.136 54.759 55.803 0.154 0.000 0.839 49 Q CB 2.535 31.335 28.738 0.104 0.000 1.354 49 Q HN 0.440 nan 8.270 nan 0.000 0.447 50 V N 2.271 122.257 119.914 0.120 0.000 2.348 50 V HA 0.176 4.297 4.120 0.001 0.000 0.270 50 V C -0.001 176.152 176.094 0.097 0.000 1.037 50 V CA -0.492 61.880 62.300 0.120 0.000 0.872 50 V CB 0.747 32.625 31.823 0.092 0.000 1.002 50 V HN 0.781 nan 8.190 nan 0.000 0.464 51 E N 2.631 122.910 120.200 0.132 0.000 2.418 51 E HA 0.168 4.518 4.350 0.001 0.000 0.261 51 E C -0.329 176.322 176.600 0.085 0.000 1.070 51 E CA -0.384 56.089 56.400 0.121 0.000 0.931 51 E CB 1.139 30.951 29.700 0.185 0.000 0.954 51 E HN 0.479 nan 8.360 nan 0.000 0.439 52 V N 4.500 124.458 119.914 0.074 0.000 2.599 52 V HA -0.006 4.114 4.120 0.001 0.000 0.300 52 V C -1.996 174.154 176.094 0.094 0.000 1.034 52 V CA -1.095 61.237 62.300 0.054 0.000 1.115 52 V CB 0.022 31.870 31.823 0.043 0.000 0.934 52 V HN 0.617 nan 8.190 nan 0.000 0.485 53 P HA 0.286 nan 4.420 nan 0.000 0.264 53 P C 0.230 177.648 177.300 0.196 0.000 1.193 53 P CA 0.602 63.739 63.100 0.061 0.000 0.763 53 P CB 0.544 32.224 31.700 -0.035 0.000 0.810 54 G N 0.511 109.553 108.800 0.403 0.000 2.827 54 G HA2 0.373 4.334 3.960 0.001 0.000 0.296 54 G HA3 0.373 4.334 3.960 0.001 0.000 0.296 54 G C 0.718 175.648 174.900 0.052 0.000 1.362 54 G CA -0.179 44.999 45.100 0.130 0.000 0.809 54 G HN 0.333 nan 8.290 nan 0.000 0.522 55 S N -0.441 115.244 115.700 -0.025 0.000 2.507 55 S HA -0.145 4.325 4.470 0.001 0.000 0.235 55 S C 1.866 176.403 174.600 -0.105 0.000 0.988 55 S CA 1.725 59.900 58.200 -0.042 0.000 0.944 55 S CB -0.117 63.063 63.200 -0.034 0.000 0.762 55 S HN 0.673 nan 8.310 nan 0.000 0.526 56 Q N 1.090 120.752 119.800 -0.230 0.000 2.378 56 Q HA 0.020 4.360 4.340 0.001 0.000 0.205 56 Q C -0.266 175.511 176.000 -0.373 0.000 0.954 56 Q CA 0.872 56.472 55.803 -0.338 0.000 0.901 56 Q CB -0.790 27.662 28.738 -0.477 0.000 0.981 56 Q HN 0.765 nan 8.270 nan 0.000 0.483 57 H N 1.084 120.108 119.070 -0.076 0.000 2.472 57 H HA 0.482 5.038 4.556 0.001 0.000 0.335 57 H C 0.263 175.579 175.328 -0.020 0.000 1.136 57 H CA -0.798 55.217 56.048 -0.056 0.000 1.264 57 H CB 1.389 31.126 29.762 -0.041 0.000 1.486 57 H HN 0.243 nan 8.280 nan 0.000 0.517 58 I N -1.182 119.471 120.570 0.138 0.000 2.797 58 I HA 0.228 4.398 4.170 0.001 0.000 0.310 58 I C 0.925 177.092 176.117 0.084 0.000 0.990 58 I CA -0.620 60.734 61.300 0.089 0.000 1.228 58 I CB 1.270 39.317 38.000 0.077 0.000 1.406 58 I HN 0.580 nan 8.210 nan 0.000 0.534 59 D N 1.920 122.354 120.400 0.057 0.000 2.123 59 D HA -0.241 4.399 4.640 0.001 0.000 0.196 59 D C 2.069 178.392 176.300 0.038 0.000 0.992 59 D CA 2.336 56.361 54.000 0.042 0.000 0.833 59 D CB 0.128 40.947 40.800 0.033 0.000 0.954 59 D HN 0.770 nan 8.370 nan 0.000 0.455 60 S N -0.720 115.007 115.700 0.046 0.000 2.440 60 S HA -0.238 4.232 4.470 0.001 0.000 0.238 60 S C 1.871 176.497 174.600 0.043 0.000 1.010 60 S CA 0.915 59.141 58.200 0.044 0.000 0.972 60 S CB -0.524 62.708 63.200 0.052 0.000 0.774 60 S HN 0.431 nan 8.310 nan 0.000 0.501 61 Q N 0.853 120.683 119.800 0.050 0.000 2.378 61 Q HA 0.082 4.423 4.340 0.001 0.000 0.205 61 Q C 2.011 177.992 176.000 -0.033 0.000 0.954 61 Q CA 0.699 56.521 55.803 0.032 0.000 0.901 61 Q CB -0.118 28.664 28.738 0.074 0.000 0.981 61 Q HN 0.643 nan 8.270 nan 0.000 0.483 62 K N 1.048 121.431 120.400 -0.028 0.000 2.026 62 K HA -0.154 4.166 4.320 0.001 0.000 0.208 62 K C 1.902 178.479 176.600 -0.037 0.000 1.048 62 K CA 1.202 57.457 56.287 -0.054 0.000 0.929 62 K CB -0.018 32.468 32.500 -0.024 0.000 0.713 62 K HN 0.048 nan 8.250 nan 0.000 0.439 63 K N 0.436 120.828 120.400 -0.013 0.000 2.147 63 K HA -0.089 4.231 4.320 0.001 0.000 0.205 63 K C 2.135 178.733 176.600 -0.003 0.000 1.049 63 K CA 1.191 57.475 56.287 -0.005 0.000 0.936 63 K CB -0.075 32.428 32.500 0.005 0.000 0.722 63 K HN 0.151 nan 8.250 nan 0.000 0.446 64 A N 1.015 123.834 122.820 -0.001 0.000 2.014 64 A HA -0.060 4.260 4.320 0.001 0.000 0.218 64 A C 2.009 179.594 177.584 0.001 0.000 1.163 64 A CA 0.887 52.929 52.037 0.008 0.000 0.652 64 A CB -0.398 18.616 19.000 0.023 0.000 0.808 64 A HN 0.147 nan 8.150 nan 0.000 0.449 65 I N -0.172 120.379 120.570 -0.031 0.000 2.179 65 I HA -0.218 3.952 4.170 0.001 0.000 0.242 65 I C 2.374 178.485 176.117 -0.009 0.000 1.088 65 I CA 1.220 62.496 61.300 -0.041 0.000 1.357 65 I CB -0.262 37.658 38.000 -0.133 0.000 1.051 65 I HN 0.270 nan 8.210 nan 0.000 0.409 66 E N 0.527 120.719 120.200 -0.013 0.000 2.077 66 E HA -0.254 4.096 4.350 0.001 0.000 0.193 66 E C 2.143 178.752 176.600 0.016 0.000 0.989 66 E CA 1.047 57.450 56.400 0.004 0.000 0.800 66 E CB -0.450 29.250 29.700 0.001 0.000 0.746 66 E HN 0.445 nan 8.360 nan 0.000 0.452 67 R N 0.209 120.716 120.500 0.012 0.000 2.096 67 R HA -0.124 4.216 4.340 0.001 0.000 0.235 67 R C 2.311 178.626 176.300 0.025 0.000 1.127 67 R CA 1.519 57.629 56.100 0.016 0.000 0.968 67 R CB -0.176 30.132 30.300 0.013 0.000 0.861 67 R HN 0.066 nan 8.270 nan 0.000 0.440 68 M N 1.203 120.822 119.600 0.031 0.000 2.117 68 M HA -0.128 4.352 4.480 0.001 0.000 0.262 68 M C 1.619 177.962 176.300 0.071 0.000 1.065 68 M CA 1.839 57.167 55.300 0.047 0.000 1.114 68 M CB 0.011 32.642 32.600 0.053 0.000 1.361 68 M HN 0.006 nan 8.290 nan 0.000 0.408 69 K N -0.134 120.312 120.400 0.076 0.000 2.097 69 K HA -0.162 4.159 4.320 0.001 0.000 0.206 69 K C 1.601 178.255 176.600 0.089 0.000 1.049 69 K CA 1.510 57.872 56.287 0.124 0.000 0.933 69 K CB -0.382 32.188 32.500 0.116 0.000 0.717 69 K HN 0.384 nan 8.250 nan 0.000 0.442 70 D N 0.226 120.651 120.400 0.042 0.000 2.104 70 D HA -0.134 4.507 4.640 0.001 0.000 0.194 70 D C 1.882 178.173 176.300 -0.014 0.000 0.994 70 D CA 1.419 55.421 54.000 0.003 0.000 0.830 70 D CB -0.529 40.273 40.800 0.003 0.000 0.959 70 D HN 0.130 nan 8.370 nan 0.000 0.452 71 T N 1.304 115.864 114.554 0.010 0.000 2.684 71 T HA -0.101 4.250 4.350 0.001 0.000 0.267 71 T C 2.231 176.936 174.700 0.008 0.000 1.036 71 T CA 0.700 62.805 62.100 0.009 0.000 1.148 71 T CB -0.363 68.519 68.868 0.022 0.000 0.863 71 T HN 0.126 nan 8.240 nan 0.000 0.436 72 L N 0.451 121.701 121.223 0.044 0.000 2.046 72 L HA -0.087 4.253 4.340 0.001 0.000 0.208 72 L C 2.874 179.688 176.870 -0.094 0.000 1.077 72 L CA 1.410 56.297 54.840 0.079 0.000 0.747 72 L CB -0.559 41.646 42.059 0.243 0.000 0.896 72 L HN 0.189 nan 8.230 nan 0.000 0.432 73 R N 0.751 121.059 120.500 -0.320 0.000 2.083 73 R HA -0.208 4.133 4.340 0.001 0.000 0.237 73 R C 2.372 178.513 176.300 -0.266 0.000 1.137 73 R CA 1.774 57.466 56.100 -0.680 0.000 0.951 73 R CB -0.317 29.635 30.300 -0.580 0.000 0.851 73 R HN 0.319 nan 8.270 nan 0.000 0.434 74 I N 0.524 121.006 120.570 -0.146 0.000 2.315 74 I HA -0.190 3.981 4.170 0.001 0.000 0.248 74 I C 2.188 178.268 176.117 -0.061 0.000 1.117 74 I CA 1.317 62.565 61.300 -0.085 0.000 1.404 74 I CB -0.193 37.771 38.000 -0.060 0.000 1.071 74 I HN 0.371 nan 8.210 nan 0.000 0.419 75 A N 0.282 123.082 122.820 -0.032 0.000 1.908 75 A HA -0.329 3.992 4.320 0.001 0.000 0.218 75 A C 2.234 179.809 177.584 -0.015 0.000 1.181 75 A CA 1.989 54.023 52.037 -0.004 0.000 0.627 75 A CB -1.248 17.776 19.000 0.040 0.000 0.818 75 A HN 0.644 nan 8.150 nan 0.000 0.445 76 Y N 0.474 120.713 120.300 -0.101 0.000 2.097 76 Y HA -0.178 4.373 4.550 0.001 0.000 0.282 76 Y C 1.913 177.754 175.900 -0.098 0.000 1.152 76 Y CA 2.069 60.109 58.100 -0.100 0.000 1.136 76 Y CB -0.351 38.033 38.460 -0.127 0.000 0.975 76 Y HN 0.203 nan 8.280 nan 0.000 0.498 77 L N -0.334 120.755 121.223 -0.223 0.000 2.291 77 L HA -0.116 4.224 4.340 0.001 0.000 0.214 77 L C 2.211 178.942 176.870 -0.232 0.000 1.120 77 L CA 1.572 56.252 54.840 -0.268 0.000 0.799 77 L CB -0.686 41.315 42.059 -0.097 0.000 0.925 77 L HN 0.404 nan 8.230 nan 0.000 0.446 78 T N -4.558 109.895 114.554 -0.168 0.000 3.081 78 T HA 0.044 4.395 4.350 0.001 0.000 0.250 78 T C 0.681 175.306 174.700 -0.125 0.000 1.100 78 T CA -0.084 61.944 62.100 -0.120 0.000 1.038 78 T CB -0.010 68.814 68.868 -0.073 0.000 0.962 78 T HN 0.387 nan 8.240 nan 0.000 0.516 79 E N 0.297 120.390 120.200 -0.178 0.000 2.637 79 E HA -0.174 4.176 4.350 0.001 0.000 0.265 79 E C 0.281 176.852 176.600 -0.047 0.000 1.073 79 E CA 0.058 56.380 56.400 -0.129 0.000 0.778 79 E CB -2.242 27.385 29.700 -0.121 0.000 1.362 79 E HN 0.839 nan 8.360 nan 0.000 0.413 80 A N 1.436 124.238 122.820 -0.030 0.000 2.511 80 A HA 0.172 4.492 4.320 0.001 0.000 0.242 80 A C 0.473 178.084 177.584 0.045 0.000 1.069 80 A CA 0.280 52.321 52.037 0.006 0.000 0.763 80 A CB 0.425 19.429 19.000 0.006 0.000 1.001 80 A HN 0.229 nan 8.150 nan 0.000 0.498 81 K N 2.374 122.802 120.400 0.047 0.000 2.379 81 K HA 0.356 4.676 4.320 0.001 0.000 0.284 81 K C -0.749 175.899 176.600 0.081 0.000 1.044 81 K CA -0.237 56.095 56.287 0.075 0.000 0.974 81 K CB 0.389 32.917 32.500 0.048 0.000 0.962 81 K HN 0.436 nan 8.250 nan 0.000 0.474 82 V N 5.009 125.002 119.914 0.130 0.000 2.432 82 V HA 0.028 4.148 4.120 0.001 0.000 0.275 82 V C 1.273 177.376 176.094 0.015 0.000 1.043 82 V CA -0.179 62.180 62.300 0.098 0.000 0.925 82 V CB 1.184 33.130 31.823 0.205 0.000 0.985 82 V HN 0.965 nan 8.190 nan 0.000 0.466 83 E N 4.581 124.775 120.200 -0.010 0.000 2.021 83 E HA 0.051 4.401 4.350 0.001 0.000 0.191 83 E C 0.263 176.820 176.600 -0.072 0.000 0.971 83 E CA 0.772 57.152 56.400 -0.034 0.000 0.825 83 E CB 0.402 30.088 29.700 -0.022 0.000 0.788 83 E HN 0.648 nan 8.360 nan 0.000 0.460 84 K N 0.063 120.419 120.400 -0.074 0.000 2.435 84 K HA 0.514 4.834 4.320 0.001 0.000 0.251 84 K C -1.105 175.422 176.600 -0.122 0.000 0.954 84 K CA -0.573 55.656 56.287 -0.097 0.000 0.820 84 K CB 2.331 34.789 32.500 -0.070 0.000 1.292 84 K HN 0.049 nan 8.250 nan 0.000 0.436 85 L N 1.292 122.419 121.223 -0.160 0.000 2.362 85 L HA 0.457 4.797 4.340 0.001 0.000 0.275 85 L C -0.748 176.048 176.870 -0.123 0.000 0.998 85 L CA -1.056 53.666 54.840 -0.196 0.000 0.820 85 L CB 1.915 43.717 42.059 -0.427 0.000 1.270 85 L HN 0.692 nan 8.230 nan 0.000 0.415 86 C N 5.284 124.497 119.300 -0.146 0.000 2.285 86 C HA 0.737 5.197 4.460 0.001 0.000 0.335 86 C C 0.179 175.030 174.990 -0.231 0.000 1.267 86 C CA -0.426 58.483 59.018 -0.182 0.000 1.762 86 C CB -0.093 27.504 27.740 -0.239 0.000 2.365 86 C HN 0.610 nan 8.230 nan 0.000 0.527 87 V N 4.754 124.570 119.914 -0.162 0.000 3.001 87 V HA 0.704 4.824 4.120 0.001 0.000 0.314 87 V C -0.816 175.162 176.094 -0.195 0.000 1.099 87 V CA -0.908 61.341 62.300 -0.085 0.000 0.989 87 V CB 1.712 33.686 31.823 0.252 0.000 1.040 87 V HN 0.914 nan 8.190 nan 0.000 0.434 88 W N 3.361 124.680 121.300 0.031 0.000 2.322 88 W HA 0.357 5.018 4.660 0.000 0.000 0.307 88 W C 0.418 176.886 176.519 -0.085 0.000 1.220 88 W CA -0.131 57.208 57.345 -0.010 0.000 1.210 88 W CB 1.425 30.893 29.460 0.014 0.000 1.223 88 W HN 1.006 nan 8.180 nan 0.000 0.511 89 N N 1.294 119.999 118.700 0.008 0.000 2.251 89 N HA -0.131 4.609 4.740 0.001 0.000 0.217 89 N C 0.289 175.791 175.510 -0.014 0.000 1.124 89 N CA -0.030 52.832 53.050 -0.313 0.000 0.843 89 N CB -0.525 37.712 38.487 -0.418 0.000 1.024 89 N HN 0.269 nan 8.380 nan 0.000 0.501 90 N N 0.127 118.887 118.700 0.100 0.000 2.276 90 N HA 0.058 4.798 4.740 0.001 0.000 0.212 90 N C -0.481 175.090 175.510 0.101 0.000 1.127 90 N CA 0.044 53.151 53.050 0.095 0.000 0.834 90 N CB 0.357 38.893 38.487 0.081 0.000 1.014 90 N HN -0.016 nan 8.380 nan 0.000 0.491 91 K N -0.265 120.229 120.400 0.156 0.000 2.480 91 K HA 0.518 4.839 4.320 0.001 0.000 0.258 91 K C -0.953 175.775 176.600 0.214 0.000 0.990 91 K CA -0.381 55.995 56.287 0.148 0.000 0.857 91 K CB 1.926 34.516 32.500 0.151 0.000 1.384 91 K HN -0.039 nan 8.250 nan 0.000 0.446 92 T N 2.179 116.813 114.554 0.133 0.000 2.921 92 T HA 0.437 4.787 4.350 0.001 0.000 0.297 92 T C -2.478 172.248 174.700 0.042 0.000 1.013 92 T CA -1.239 60.915 62.100 0.090 0.000 0.990 92 T CB 1.782 70.673 68.868 0.038 0.000 1.023 92 T HN 0.261 nan 8.240 nan 0.000 0.447 93 P HA 0.176 nan 4.420 nan 0.000 0.270 93 P C -0.193 177.191 177.300 0.140 0.000 1.227 93 P CA -0.368 62.715 63.100 -0.028 0.000 0.788 93 P CB 0.281 31.941 31.700 -0.066 0.000 0.926 94 H N -0.334 118.769 119.070 0.055 0.000 3.038 94 H HA 0.243 4.799 4.556 0.001 0.000 0.338 94 H C 0.408 175.914 175.328 0.297 0.000 1.041 94 H CA -0.158 56.016 56.048 0.211 0.000 1.394 94 H CB -0.302 29.645 29.762 0.307 0.000 1.357 94 H HN 0.382 nan 8.280 nan 0.000 0.600 95 A N 4.910 127.997 122.820 0.446 0.000 2.289 95 A HA 0.366 4.686 4.320 0.001 0.000 0.298 95 A C 0.405 178.247 177.584 0.429 0.000 1.208 95 A CA -0.674 51.618 52.037 0.425 0.000 0.845 95 A CB -0.018 19.240 19.000 0.429 0.000 1.125 95 A HN 0.696 nan 8.150 nan 0.000 0.517 96 I N 2.408 123.166 120.570 0.313 0.000 2.556 96 I HA 0.156 4.326 4.170 0.001 0.000 0.284 96 I C 1.321 177.512 176.117 0.122 0.000 1.114 96 I CA 0.209 61.600 61.300 0.152 0.000 1.418 96 I CB 1.444 39.509 38.000 0.109 0.000 1.394 96 I HN 0.794 nan 8.210 nan 0.000 0.552 97 A N 5.362 128.056 122.820 -0.208 0.000 1.993 97 A HA 0.714 5.034 4.320 0.001 0.000 0.207 97 A C 0.778 178.217 177.584 -0.242 0.000 1.224 97 A CA 0.724 52.483 52.037 -0.463 0.000 0.749 97 A CB 0.288 18.492 19.000 -1.326 0.000 0.884 97 A HN 0.762 nan 8.150 nan 0.000 0.467 98 A N -1.063 121.635 122.820 -0.204 0.000 2.612 98 A HA 0.667 4.987 4.320 0.001 0.000 0.293 98 A C -1.357 176.169 177.584 -0.098 0.000 1.075 98 A CA -0.246 51.717 52.037 -0.124 0.000 0.680 98 A CB 0.641 19.561 19.000 -0.133 0.000 1.279 98 A HN 0.674 nan 8.150 nan 0.000 0.411 99 I N 1.046 121.581 120.570 -0.058 0.000 2.647 99 I HA 0.703 4.873 4.170 0.001 0.000 0.295 99 I C -0.289 175.808 176.117 -0.033 0.000 1.078 99 I CA -0.357 60.916 61.300 -0.046 0.000 1.048 99 I CB 2.269 40.262 38.000 -0.011 0.000 1.239 99 I HN 0.866 nan 8.210 nan 0.000 0.421 100 S N 7.110 122.790 115.700 -0.033 0.000 2.513 100 S HA 0.711 5.181 4.470 0.001 0.000 0.299 100 S C -0.804 173.791 174.600 -0.008 0.000 1.087 100 S CA -0.906 57.282 58.200 -0.021 0.000 1.012 100 S CB 1.842 65.025 63.200 -0.028 0.000 1.044 100 S HN 0.607 nan 8.310 nan 0.000 0.485 101 M N 2.417 122.017 119.600 0.000 0.000 2.311 101 M HA 0.762 5.243 4.480 0.001 0.000 0.325 101 M C -0.528 175.775 176.300 0.004 0.000 1.061 101 M CA -0.456 54.850 55.300 0.010 0.000 0.957 101 M CB 2.109 34.718 32.600 0.016 0.000 1.646 101 M HN 1.027 nan 8.290 nan 0.000 0.434 102 A N 2.305 125.129 122.820 0.006 0.000 2.605 102 A HA 0.669 4.989 4.320 0.001 0.000 0.294 102 A C -0.996 176.591 177.584 0.006 0.000 1.062 102 A CA -1.106 50.933 52.037 0.003 0.000 0.682 102 A CB 1.166 20.165 19.000 -0.003 0.000 1.278 102 A HN 0.819 nan 8.150 nan 0.000 0.410 103 N N 0.000 118.703 118.700 0.004 0.000 1.763 103 N HA 0.000 4.740 4.740 0.001 0.000 0.220 103 N CA 0.000 53.053 53.050 0.006 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