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 3o2i_1_C DATA FIRST_RESID 5 DATA SEQUENCE DXHIYELVSR DRTHPVRIYL LHSEYWTEDE FYNLLLEAFQ RSSASDWHLQ DATA SEQUENCE ILEVSKYLVT AHGFVEAGGL QEIGFPGELS KTEVRRRINA FLG 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.248 176.300 -0.086 0.000 2.045 5 D CA 0.000 53.964 54.000 -0.060 0.000 0.868 5 D CB 0.000 40.772 40.800 -0.047 0.000 0.688 8 I N 2.348 122.913 120.570 -0.008 0.000 2.412 8 I HA 0.266 4.436 4.170 0.000 0.000 0.296 8 I C -0.851 175.016 176.117 -0.417 0.000 0.987 8 I CA -0.560 60.730 61.300 -0.017 0.000 1.180 8 I CB 1.001 39.025 38.000 0.040 0.000 1.340 8 I HN 0.321 nan 8.210 nan 0.000 0.455 9 Y N 4.063 124.411 120.300 0.080 0.000 2.326 9 Y HA 0.366 4.916 4.550 0.000 0.000 0.329 9 Y C -0.100 175.805 175.900 0.009 0.000 0.973 9 Y CA -0.669 57.346 58.100 -0.141 0.000 1.162 9 Y CB 1.550 39.713 38.460 -0.496 0.000 1.147 9 Y HN 0.487 nan 8.280 nan 0.000 0.456 10 E N 4.418 124.704 120.200 0.143 0.000 2.166 10 E HA 0.612 4.962 4.350 0.000 0.000 0.275 10 E C -1.660 175.011 176.600 0.118 0.000 0.941 10 E CA -0.663 55.756 56.400 0.032 0.000 0.784 10 E CB 1.082 30.751 29.700 -0.051 0.000 1.115 10 E HN 0.663 nan 8.360 nan 0.000 0.399 11 L N 4.104 125.344 121.223 0.027 0.000 2.322 11 L HA 0.501 4.841 4.340 0.000 0.000 0.281 11 L C -0.863 176.038 176.870 0.052 0.000 1.014 11 L CA -0.994 53.909 54.840 0.105 0.000 0.815 11 L CB 1.830 43.964 42.059 0.125 0.000 1.247 11 L HN 0.326 nan 8.230 nan 0.000 0.421 12 V N 1.493 121.501 119.914 0.155 0.000 2.555 12 V HA 0.373 4.493 4.120 0.000 0.000 0.302 12 V C -0.109 176.200 176.094 0.358 0.000 1.038 12 V CA -0.513 61.873 62.300 0.144 0.000 0.887 12 V CB 1.944 33.817 31.823 0.083 0.000 0.991 12 V HN 0.750 nan 8.190 nan 0.000 0.434 13 S N 4.914 120.763 115.700 0.249 0.000 2.474 13 S HA 0.479 4.949 4.470 0.000 0.000 0.320 13 S C 0.015 174.742 174.600 0.211 0.000 1.067 13 S CA -0.750 57.644 58.200 0.322 0.000 1.127 13 S CB -0.033 63.214 63.200 0.078 0.000 0.971 13 S HN 0.676 nan 8.310 nan 0.000 0.472 14 R N 3.105 123.731 120.500 0.209 0.000 2.438 14 R HA 0.437 4.777 4.340 0.000 0.000 0.287 14 R C -0.690 175.671 176.300 0.101 0.000 1.077 14 R CA -0.203 55.969 56.100 0.121 0.000 1.034 14 R CB 0.579 30.931 30.300 0.087 0.000 0.993 14 R HN 0.631 nan 8.270 nan 0.000 0.459 15 D N -0.139 120.301 120.400 0.067 0.000 2.706 15 D HA 0.151 4.791 4.640 0.000 0.000 0.225 15 D C 0.296 176.601 176.300 0.009 0.000 1.241 15 D CA -0.666 53.357 54.000 0.038 0.000 0.784 15 D CB 1.273 42.102 40.800 0.048 0.000 1.521 15 D HN 0.323 nan 8.370 nan 0.000 0.461 16 R N -0.030 120.459 120.500 -0.019 0.000 2.097 16 R HA -0.067 4.273 4.340 0.000 0.000 0.236 16 R C 1.693 177.952 176.300 -0.068 0.000 1.135 16 R CA 2.393 58.470 56.100 -0.039 0.000 0.934 16 R CB -0.551 29.718 30.300 -0.051 0.000 0.846 16 R HN 0.619 nan 8.270 nan 0.000 0.431 17 T N -3.977 110.490 114.554 -0.145 0.000 2.990 17 T HA 0.077 4.427 4.350 0.000 0.000 0.249 17 T C 0.676 175.209 174.700 -0.279 0.000 1.039 17 T CA 0.157 62.097 62.100 -0.267 0.000 1.036 17 T CB 0.183 68.776 68.868 -0.458 0.000 0.994 17 T HN 0.333 nan 8.240 nan 0.000 0.489 18 H N 2.204 121.273 119.070 -0.002 0.000 2.471 18 H HA 0.403 4.959 4.556 0.000 0.000 0.234 18 H C -2.800 172.535 175.328 0.011 0.000 1.388 18 H CA -1.987 54.062 56.048 0.001 0.000 1.198 18 H CB 0.547 30.302 29.762 -0.013 0.000 1.714 18 H HN 0.331 nan 8.280 nan 0.000 0.536 19 P HA 0.038 nan 4.420 nan 0.000 0.272 19 P C -0.304 177.044 177.300 0.079 0.000 1.223 19 P CA -0.244 62.910 63.100 0.089 0.000 0.784 19 P CB 1.583 33.325 31.700 0.070 0.000 0.923 20 V N 3.831 123.781 119.914 0.059 0.000 2.487 20 V HA 0.449 4.569 4.120 0.000 0.000 0.298 20 V C 0.244 176.332 176.094 -0.009 0.000 1.028 20 V CA -0.587 61.725 62.300 0.020 0.000 0.860 20 V CB 1.548 33.362 31.823 -0.015 0.000 0.991 20 V HN 0.457 nan 8.190 nan 0.000 0.427 21 R N 4.864 125.342 120.500 -0.037 0.000 2.534 21 R HA 0.751 5.091 4.340 0.000 0.000 0.301 21 R C -1.283 174.875 176.300 -0.235 0.000 0.961 21 R CA -0.614 55.384 56.100 -0.169 0.000 0.871 21 R CB 2.424 32.622 30.300 -0.169 0.000 1.170 21 R HN 0.585 nan 8.270 nan 0.000 0.446 22 I N 3.330 123.696 120.570 -0.340 0.000 2.466 22 I HA 0.318 4.489 4.170 0.000 0.000 0.289 22 I C -1.113 174.816 176.117 -0.314 0.000 1.026 22 I CA -0.920 60.254 61.300 -0.210 0.000 1.078 22 I CB 1.631 39.572 38.000 -0.099 0.000 1.249 22 I HN 0.497 nan 8.210 nan 0.000 0.429 23 Y N 6.302 126.641 120.300 0.065 0.000 2.328 23 Y HA 0.573 5.123 4.550 0.000 0.000 0.337 23 Y C -0.201 175.763 175.900 0.105 0.000 0.966 23 Y CA -0.634 57.516 58.100 0.082 0.000 1.136 23 Y CB 1.399 39.897 38.460 0.063 0.000 1.170 23 Y HN 0.275 nan 8.280 nan 0.000 0.470 24 L N 4.761 126.145 121.223 0.268 0.000 2.334 24 L HA 0.609 4.949 4.340 0.000 0.000 0.276 24 L C -0.693 176.426 176.870 0.415 0.000 1.014 24 L CA -0.871 54.156 54.840 0.312 0.000 0.815 24 L CB 1.756 43.980 42.059 0.274 0.000 1.268 24 L HN 0.492 nan 8.230 nan 0.000 0.428 25 L N 2.297 123.739 121.223 0.365 0.000 2.331 25 L HA 0.602 4.942 4.340 0.000 0.000 0.275 25 L C -0.586 176.458 176.870 0.290 0.000 1.022 25 L CA -0.648 54.380 54.840 0.313 0.000 0.812 25 L CB 1.656 43.815 42.059 0.167 0.000 1.257 25 L HN 0.538 nan 8.230 nan 0.000 0.435 26 H N 0.351 119.540 119.070 0.198 0.000 2.974 26 H HA 0.162 4.718 4.556 0.000 0.000 0.366 26 H C 0.118 175.533 175.328 0.145 0.000 1.155 26 H CA -0.262 55.788 56.048 0.003 0.000 1.186 26 H CB 2.474 32.032 29.762 -0.340 0.000 1.799 26 H HN 0.665 nan 8.280 nan 0.000 0.541 27 S N 1.881 117.658 115.700 0.129 0.000 2.522 27 S HA -0.039 4.431 4.470 0.000 0.000 0.227 27 S C 0.686 175.487 174.600 0.334 0.000 0.986 27 S CA 0.190 58.507 58.200 0.195 0.000 0.929 27 S CB 0.375 63.599 63.200 0.040 0.000 0.769 27 S HN 0.618 nan 8.310 nan 0.000 0.529 28 E N 0.272 120.776 120.200 0.507 0.000 2.242 28 E HA 0.276 4.626 4.350 0.000 0.000 0.275 28 E C -1.301 175.287 176.600 -0.019 0.000 1.002 28 E CA -1.098 55.341 56.400 0.066 0.000 0.841 28 E CB 0.647 30.108 29.700 -0.399 0.000 1.109 28 E HN 0.395 nan 8.360 nan 0.000 0.394 29 Y N 4.265 124.357 120.300 -0.347 0.000 2.393 29 Y HA 0.276 4.826 4.550 0.000 0.000 0.338 29 Y C -1.455 174.233 175.900 -0.354 0.000 1.029 29 Y CA -0.542 57.283 58.100 -0.458 0.000 1.239 29 Y CB 0.462 38.557 38.460 -0.608 0.000 1.170 29 Y HN 0.450 nan 8.280 nan 0.000 0.515 30 W N 5.410 126.237 121.300 -0.788 0.000 2.478 30 W HA 0.409 5.069 4.660 0.000 0.000 0.318 30 W C 0.092 176.098 176.519 -0.854 0.000 1.062 30 W CA -0.800 56.142 57.345 -0.672 0.000 1.210 30 W CB 1.173 30.288 29.460 -0.576 0.000 1.325 30 W HN 0.693 nan 8.180 nan 0.000 0.496 31 T N -1.507 112.889 114.554 -0.263 0.000 2.795 31 T HA 0.002 4.352 4.350 0.000 0.000 0.314 31 T C 1.058 175.846 174.700 0.147 0.000 1.069 31 T CA -0.120 61.953 62.100 -0.044 0.000 1.071 31 T CB 1.145 70.083 68.868 0.117 0.000 0.988 31 T HN 0.543 nan 8.240 nan 0.000 0.543 32 E N 0.604 120.944 120.200 0.234 0.000 2.085 32 E HA -0.159 4.191 4.350 0.000 0.000 0.194 32 E C 1.609 178.444 176.600 0.391 0.000 0.994 32 E CA 1.740 58.356 56.400 0.361 0.000 0.801 32 E CB -0.403 29.490 29.700 0.321 0.000 0.743 32 E HN 0.750 nan 8.360 nan 0.000 0.453 33 D N 0.042 120.589 120.400 0.246 0.000 2.117 33 D HA -0.145 4.495 4.640 0.000 0.000 0.197 33 D C 1.729 178.147 176.300 0.197 0.000 0.987 33 D CA 1.082 55.192 54.000 0.183 0.000 0.829 33 D CB -0.162 40.692 40.800 0.090 0.000 0.961 33 D HN 0.346 nan 8.370 nan 0.000 0.460 34 E N -0.658 119.664 120.200 0.202 0.000 2.072 34 E HA -0.149 4.201 4.350 0.000 0.000 0.191 34 E C 1.825 178.548 176.600 0.206 0.000 0.985 34 E CA 0.289 56.818 56.400 0.216 0.000 0.801 34 E CB -0.112 29.762 29.700 0.290 0.000 0.750 34 E HN 0.168 nan 8.360 nan 0.000 0.452 35 F N 0.715 120.673 119.950 0.012 0.000 2.095 35 F HA -0.248 4.279 4.527 0.000 0.000 0.298 35 F C 1.751 177.429 175.800 -0.204 0.000 1.104 35 F CA 1.446 59.348 58.000 -0.163 0.000 1.232 35 F CB -0.869 38.095 39.000 -0.061 0.000 0.987 35 F HN 0.046 nan 8.300 nan 0.000 0.475 36 Y N 0.532 120.733 120.300 -0.165 0.000 2.128 36 Y HA -0.268 4.282 4.550 0.000 0.000 0.284 36 Y C 2.413 178.169 175.900 -0.240 0.000 1.154 36 Y CA 2.231 60.153 58.100 -0.298 0.000 1.149 36 Y CB -1.042 37.293 38.460 -0.209 0.000 0.976 36 Y HN 0.136 nan 8.280 nan 0.000 0.505 37 N N -0.212 118.503 118.700 0.026 0.000 2.223 37 N HA -0.175 4.565 4.740 0.000 0.000 0.185 37 N C 1.619 177.075 175.510 -0.089 0.000 1.016 37 N CA 0.974 54.009 53.050 -0.025 0.000 0.863 37 N CB -0.308 38.195 38.487 0.028 0.000 0.983 37 N HN 0.256 nan 8.380 nan 0.000 0.429 38 L N 0.352 121.500 121.223 -0.125 0.000 2.083 38 L HA -0.147 4.193 4.340 0.000 0.000 0.209 38 L C 1.936 178.687 176.870 -0.198 0.000 1.083 38 L CA 0.790 55.530 54.840 -0.167 0.000 0.752 38 L CB -0.407 41.474 42.059 -0.298 0.000 0.899 38 L HN 0.277 nan 8.230 nan 0.000 0.433 39 L N -0.563 120.463 121.223 -0.328 0.000 2.046 39 L HA -0.248 4.092 4.340 0.000 0.000 0.208 39 L C 2.561 179.029 176.870 -0.670 0.000 1.077 39 L CA 1.372 55.901 54.840 -0.518 0.000 0.747 39 L CB -0.660 40.996 42.059 -0.671 0.000 0.896 39 L HN 0.317 nan 8.230 nan 0.000 0.432 40 L N -0.310 120.631 121.223 -0.471 0.000 2.012 40 L HA -0.232 4.108 4.340 0.000 0.000 0.210 40 L C 2.589 179.358 176.870 -0.168 0.000 1.073 40 L CA 1.366 56.021 54.840 -0.309 0.000 0.748 40 L CB -0.556 41.414 42.059 -0.149 0.000 0.891 40 L HN 0.316 nan 8.230 nan 0.000 0.431 41 E N 0.084 120.197 120.200 -0.146 0.000 2.070 41 E HA -0.278 4.072 4.350 0.000 0.000 0.197 41 E C 2.276 178.642 176.600 -0.390 0.000 1.004 41 E CA 1.384 57.705 56.400 -0.130 0.000 0.805 41 E CB -0.164 29.563 29.700 0.045 0.000 0.744 41 E HN 0.515 nan 8.360 nan 0.000 0.451 42 A N 0.861 123.369 122.820 -0.520 0.000 1.902 42 A HA -0.185 4.136 4.320 0.000 0.000 0.217 42 A C 1.887 179.374 177.584 -0.162 0.000 1.181 42 A CA 1.170 52.791 52.037 -0.694 0.000 0.623 42 A CB -0.711 18.137 19.000 -0.253 0.000 0.818 42 A HN 0.199 nan 8.150 nan 0.000 0.443 43 F N 0.446 120.265 119.950 -0.218 0.000 2.250 43 F HA -0.168 4.359 4.527 0.000 0.000 0.301 43 F C 2.530 178.258 175.800 -0.119 0.000 1.077 43 F CA 1.251 59.179 58.000 -0.120 0.000 1.348 43 F CB -0.927 38.032 39.000 -0.068 0.000 1.040 43 F HN 0.402 nan 8.300 nan 0.000 0.509 44 Q N -0.754 119.072 119.800 0.043 0.000 2.369 44 Q HA -0.114 4.226 4.340 0.000 0.000 0.206 44 Q C 1.703 177.682 176.000 -0.035 0.000 0.963 44 Q CA 0.844 56.645 55.803 -0.004 0.000 0.894 44 Q CB 0.008 28.737 28.738 -0.014 0.000 0.965 44 Q HN 0.311 nan 8.270 nan 0.000 0.475 45 R N -0.567 119.884 120.500 -0.080 0.000 2.419 45 R HA 0.086 4.426 4.340 0.000 0.000 0.235 45 R C 0.679 176.956 176.300 -0.038 0.000 0.899 45 R CA 0.139 56.205 56.100 -0.056 0.000 1.048 45 R CB 0.928 31.186 30.300 -0.070 0.000 1.182 45 R HN 0.063 nan 8.270 nan 0.000 0.544 46 S N -0.319 115.352 115.700 -0.048 0.000 2.707 46 S HA 0.427 4.897 4.470 0.000 0.000 0.276 46 S C 0.564 175.119 174.600 -0.075 0.000 1.179 46 S CA -0.589 57.583 58.200 -0.047 0.000 0.992 46 S CB 1.502 64.682 63.200 -0.033 0.000 1.030 46 S HN 0.171 nan 8.310 nan 0.000 0.554 47 S N 0.242 115.890 115.700 -0.086 0.000 2.626 47 S HA 0.497 4.967 4.470 0.000 0.000 0.257 47 S C 0.771 175.288 174.600 -0.138 0.000 1.288 47 S CA -0.372 57.771 58.200 -0.095 0.000 0.980 47 S CB 0.048 63.195 63.200 -0.087 0.000 0.975 47 S HN 1.537 nan 8.310 nan 0.000 0.577 48 A N 0.848 123.596 122.820 -0.120 0.000 2.476 48 A HA 0.435 4.755 4.320 0.000 0.000 0.263 48 A C 0.952 178.460 177.584 -0.127 0.000 1.342 48 A CA -0.134 51.823 52.037 -0.134 0.000 0.926 48 A CB -1.399 17.546 19.000 -0.093 0.000 1.019 48 A HN 1.035 nan 8.150 nan 0.000 0.515 49 S N 0.143 115.760 115.700 -0.139 0.000 2.585 49 S HA 0.266 4.737 4.470 0.000 0.000 0.273 49 S C -0.285 174.245 174.600 -0.116 0.000 1.339 49 S CA -0.702 57.419 58.200 -0.130 0.000 1.028 49 S CB 0.701 63.801 63.200 -0.167 0.000 0.906 49 S HN 0.362 nan 8.310 nan 0.000 0.528 50 D N 0.855 121.210 120.400 -0.075 0.000 2.362 50 D HA -0.050 4.590 4.640 0.000 0.000 0.238 50 D C 1.008 177.317 176.300 0.015 0.000 1.212 50 D CA -0.318 53.695 54.000 0.022 0.000 0.902 50 D CB 0.168 41.043 40.800 0.124 0.000 1.180 50 D HN 0.851 nan 8.370 nan 0.000 0.445 51 W N 1.787 123.074 121.300 -0.023 0.000 2.363 51 W HA -0.217 4.443 4.660 -0.000 0.000 0.296 51 W C 1.928 178.440 176.519 -0.011 0.000 1.212 51 W CA 1.504 58.843 57.345 -0.010 0.000 1.260 51 W CB -0.119 29.364 29.460 0.039 0.000 1.131 51 W HN 0.595 nan 8.180 nan 0.000 0.530 52 H N -0.086 118.922 119.070 -0.103 0.000 2.489 52 H HA -0.145 4.411 4.556 0.000 0.000 0.293 52 H C 1.932 177.109 175.328 -0.251 0.000 1.066 52 H CA 1.597 57.525 56.048 -0.200 0.000 1.305 52 H CB -0.851 28.884 29.762 -0.045 0.000 1.386 52 H HN 0.270 nan 8.280 nan 0.000 0.551 53 L N -0.153 120.609 121.223 -0.768 0.000 2.286 53 L HA -0.009 4.331 4.340 0.000 0.000 0.203 53 L C 2.860 179.484 176.870 -0.410 0.000 1.068 53 L CA 0.649 55.157 54.840 -0.553 0.000 0.811 53 L CB -0.282 41.452 42.059 -0.542 0.000 0.989 53 L HN 0.178 nan 8.230 nan 0.000 0.467 54 Q N 1.160 120.722 119.800 -0.396 0.000 2.152 54 Q HA -0.265 4.075 4.340 0.000 0.000 0.206 54 Q C 2.059 177.783 176.000 -0.459 0.000 0.985 54 Q CA 1.881 57.497 55.803 -0.312 0.000 0.863 54 Q CB -0.446 28.209 28.738 -0.138 0.000 0.904 54 Q HN 0.521 nan 8.270 nan 0.000 0.422 55 I N -0.738 119.294 120.570 -0.896 0.000 2.194 55 I HA -0.306 3.864 4.170 0.000 0.000 0.246 55 I C 1.186 177.048 176.117 -0.425 0.000 1.093 55 I CA 1.031 61.741 61.300 -0.983 0.000 1.355 55 I CB -0.034 37.297 38.000 -1.116 0.000 1.046 55 I HN 0.283 nan 8.210 nan 0.000 0.413 56 L N 0.816 121.845 121.223 -0.323 0.000 2.083 56 L HA -0.223 4.117 4.340 0.000 0.000 0.209 56 L C 2.414 179.214 176.870 -0.116 0.000 1.083 56 L CA 1.789 56.520 54.840 -0.181 0.000 0.752 56 L CB -1.169 40.797 42.059 -0.155 0.000 0.899 56 L HN 0.322 nan 8.230 nan 0.000 0.433 57 E N -1.093 119.036 120.200 -0.119 0.000 2.106 57 E HA -0.143 4.207 4.350 0.000 0.000 0.192 57 E C 2.272 178.886 176.600 0.024 0.000 0.984 57 E CA 1.032 57.408 56.400 -0.040 0.000 0.806 57 E CB -0.122 29.550 29.700 -0.047 0.000 0.750 57 E HN 0.268 nan 8.360 nan 0.000 0.458 58 V N 1.009 120.927 119.914 0.007 0.000 2.295 58 V HA -0.266 3.855 4.120 0.000 0.000 0.246 58 V C 2.463 178.582 176.094 0.043 0.000 1.049 58 V CA 1.925 64.267 62.300 0.070 0.000 1.024 58 V CB -0.446 31.436 31.823 0.097 0.000 0.648 58 V HN 0.259 nan 8.190 nan 0.000 0.447 59 S N -0.722 114.962 115.700 -0.028 0.000 2.353 59 S HA -0.262 4.208 4.470 0.000 0.000 0.222 59 S C 2.246 176.845 174.600 -0.002 0.000 1.035 59 S CA 1.696 59.871 58.200 -0.041 0.000 1.025 59 S CB -0.308 62.860 63.200 -0.053 0.000 0.902 59 S HN 0.422 nan 8.310 nan 0.000 0.440 60 K N -0.056 120.354 120.400 0.016 0.000 2.059 60 K HA -0.191 4.129 4.320 0.000 0.000 0.212 60 K C 1.995 178.636 176.600 0.068 0.000 1.050 60 K CA 2.100 58.409 56.287 0.036 0.000 0.927 60 K CB -0.828 31.692 32.500 0.034 0.000 0.714 60 K HN 0.672 nan 8.250 nan 0.000 0.447 61 Y N 1.368 121.664 120.300 -0.006 0.000 2.200 61 Y HA -0.141 4.409 4.550 0.000 0.000 0.290 61 Y C 2.073 177.999 175.900 0.043 0.000 1.137 61 Y CA 1.334 59.445 58.100 0.019 0.000 1.163 61 Y CB -0.258 38.219 38.460 0.029 0.000 0.988 61 Y HN -0.022 nan 8.280 nan 0.000 0.518 62 L N -1.124 120.106 121.223 0.013 0.000 2.083 62 L HA -0.215 4.125 4.340 0.000 0.000 0.209 62 L C 2.325 179.243 176.870 0.080 0.000 1.083 62 L CA 1.092 55.880 54.840 -0.087 0.000 0.752 62 L CB -0.826 40.947 42.059 -0.476 0.000 0.899 62 L HN 0.144 nan 8.230 nan 0.000 0.433 63 V N -0.588 119.356 119.914 0.050 0.000 2.270 63 V HA -0.256 3.864 4.120 0.000 0.000 0.245 63 V C 2.547 178.657 176.094 0.026 0.000 1.043 63 V CA 2.387 64.744 62.300 0.095 0.000 1.014 63 V CB -0.618 31.241 31.823 0.060 0.000 0.645 63 V HN 0.444 nan 8.190 nan 0.000 0.447 64 T N 0.084 114.610 114.554 -0.046 0.000 2.812 64 T HA -0.044 4.306 4.350 0.000 0.000 0.264 64 T C 1.820 176.420 174.700 -0.167 0.000 1.042 64 T CA 1.599 63.649 62.100 -0.083 0.000 1.140 64 T CB -0.240 68.587 68.868 -0.069 0.000 0.870 64 T HN 0.533 nan 8.240 nan 0.000 0.445 65 A N -0.235 122.378 122.820 -0.346 0.000 2.115 65 A HA 0.107 4.427 4.320 0.000 0.000 0.211 65 A C 1.513 178.765 177.584 -0.553 0.000 1.169 65 A CA 0.458 52.167 52.037 -0.546 0.000 0.787 65 A CB -0.009 18.345 19.000 -1.077 0.000 0.858 65 A HN 0.514 nan 8.150 nan 0.000 0.474 66 H N -1.761 117.279 119.070 -0.050 0.000 3.078 66 H HA 0.256 4.812 4.556 0.000 0.000 0.263 66 H C 1.287 176.764 175.328 0.248 0.000 1.177 66 H CA 0.415 56.559 56.048 0.160 0.000 1.128 66 H CB 0.613 30.504 29.762 0.214 0.000 1.623 66 H HN 0.573 nan 8.280 nan 0.000 0.592 67 G N 1.376 110.291 108.800 0.191 0.000 2.143 67 G HA2 -0.288 3.672 3.960 0.000 0.000 0.248 67 G HA3 -0.288 3.672 3.960 0.000 0.000 0.248 67 G C -0.005 174.848 174.900 -0.079 0.000 0.991 67 G CA -0.058 45.064 45.100 0.036 0.000 0.689 67 G HN 0.214 nan 8.290 nan 0.000 0.522 68 F N -0.586 119.405 119.950 0.069 0.000 2.496 68 F HA 0.494 5.021 4.527 -0.000 0.000 0.344 68 F C 0.982 176.787 175.800 0.008 0.000 1.155 68 F CA -0.102 57.937 58.000 0.064 0.000 1.302 68 F CB 1.238 40.271 39.000 0.056 0.000 1.159 68 F HN -0.008 nan 8.300 nan 0.000 0.595 69 V N 1.947 121.980 119.914 0.198 0.000 2.540 69 V HA 0.208 4.328 4.120 0.000 0.000 0.302 69 V C -0.366 175.822 176.094 0.156 0.000 1.035 69 V CA -1.125 61.249 62.300 0.124 0.000 0.873 69 V CB 1.684 33.540 31.823 0.055 0.000 0.992 69 V HN 0.672 nan 8.190 nan 0.000 0.428 70 E N 2.975 123.247 120.200 0.120 0.000 2.290 70 E HA 0.543 4.893 4.350 0.000 0.000 0.277 70 E C 0.099 176.765 176.600 0.111 0.000 1.035 70 E CA -0.244 56.227 56.400 0.119 0.000 0.873 70 E CB 1.129 30.880 29.700 0.084 0.000 1.029 70 E HN 0.886 nan 8.360 nan 0.000 0.419 71 A N 3.063 125.968 122.820 0.141 0.000 2.304 71 A HA 0.435 4.755 4.320 0.000 0.000 0.271 71 A C 1.137 178.785 177.584 0.107 0.000 1.091 71 A CA 0.114 52.217 52.037 0.110 0.000 0.812 71 A CB 0.994 20.059 19.000 0.108 0.000 1.056 71 A HN 0.867 nan 8.150 nan 0.000 0.489 72 G N -0.569 108.269 108.800 0.063 0.000 2.484 72 G HA2 0.437 4.397 3.960 0.000 0.000 0.218 72 G HA3 0.437 4.397 3.960 0.000 0.000 0.218 72 G C 0.757 175.702 174.900 0.075 0.000 1.130 72 G CA 1.108 46.243 45.100 0.058 0.000 0.784 72 G HN 1.939 nan 8.290 nan 0.000 0.543 73 G N -1.493 107.335 108.800 0.047 0.000 2.341 73 G HA2 0.383 4.344 3.960 0.000 0.000 0.293 73 G HA3 0.383 4.344 3.960 0.000 0.000 0.293 73 G C -2.078 172.673 174.900 -0.250 0.000 1.298 73 G CA -0.456 44.649 45.100 0.007 0.000 0.868 73 G HN 0.729 nan 8.290 nan 0.000 0.540 74 L N -0.258 120.770 121.223 -0.326 0.000 2.436 74 L HA 0.797 5.137 4.340 0.000 0.000 0.268 74 L C -0.564 176.197 176.870 -0.182 0.000 0.974 74 L CA -0.629 53.967 54.840 -0.406 0.000 0.826 74 L CB 2.041 43.620 42.059 -0.799 0.000 1.291 74 L HN 0.739 nan 8.230 nan 0.000 0.406 75 Q N 3.547 123.263 119.800 -0.140 0.000 2.348 75 Q HA 0.575 4.915 4.340 0.000 0.000 0.271 75 Q C -1.412 174.527 176.000 -0.102 0.000 1.067 75 Q CA -0.715 55.033 55.803 -0.092 0.000 0.839 75 Q CB 2.640 31.337 28.738 -0.069 0.000 1.354 75 Q HN 0.447 nan 8.270 nan 0.000 0.447 76 E N 2.106 122.245 120.200 -0.101 0.000 2.343 76 E HA 0.476 4.826 4.350 0.000 0.000 0.278 76 E C -1.699 174.802 176.600 -0.165 0.000 0.910 76 E CA -0.539 55.792 56.400 -0.114 0.000 0.757 76 E CB 1.653 31.298 29.700 -0.091 0.000 1.218 76 E HN 0.617 nan 8.360 nan 0.000 0.435 77 I N 1.997 122.454 120.570 -0.187 0.000 2.534 77 I HA 0.554 4.724 4.170 0.000 0.000 0.288 77 I C -0.073 175.829 176.117 -0.359 0.000 1.077 77 I CA -0.757 60.361 61.300 -0.304 0.000 1.051 77 I CB 2.321 40.182 38.000 -0.233 0.000 1.234 77 I HN 0.563 nan 8.210 nan 0.000 0.425 78 G N 5.057 113.503 108.800 -0.591 0.000 2.667 78 G HA2 0.822 4.783 3.960 0.000 0.000 0.298 78 G HA3 0.822 4.783 3.960 0.000 0.000 0.298 78 G C -1.633 172.773 174.900 -0.823 0.000 1.377 78 G CA -0.327 44.476 45.100 -0.496 0.000 0.964 78 G HN 0.318 nan 8.290 nan 0.000 0.493 79 F N -0.251 119.686 119.950 -0.021 0.000 2.629 79 F HA 0.592 5.119 4.527 -0.000 0.000 0.316 79 F C -2.117 173.679 175.800 -0.007 0.000 1.081 79 F CA -1.854 56.138 58.000 -0.014 0.000 0.954 79 F CB 1.537 40.528 39.000 -0.015 0.000 1.337 79 F HN 0.243 nan 8.300 nan 0.000 0.474 80 P HA 0.208 nan 4.420 nan 0.000 0.269 80 P C 0.772 178.132 177.300 0.100 0.000 1.209 80 P CA -0.056 63.108 63.100 0.106 0.000 0.776 80 P CB 0.758 32.508 31.700 0.083 0.000 0.876 81 G N 1.762 110.601 108.800 0.066 0.000 2.470 81 G HA2 -0.229 3.731 3.960 0.000 0.000 0.220 81 G HA3 -0.229 3.731 3.960 0.000 0.000 0.220 81 G C 0.966 175.888 174.900 0.037 0.000 1.121 81 G CA 0.449 45.580 45.100 0.051 0.000 0.766 81 G HN 0.759 nan 8.290 nan 0.000 0.553 82 E N -0.502 119.718 120.200 0.035 0.000 2.478 82 E HA 0.129 4.479 4.350 0.000 0.000 0.194 82 E C 0.565 177.173 176.600 0.014 0.000 1.045 82 E CA -0.623 55.790 56.400 0.021 0.000 0.868 82 E CB -0.084 29.629 29.700 0.021 0.000 0.885 82 E HN 0.232 nan 8.360 nan 0.000 0.505 83 L N 3.368 124.603 121.223 0.020 0.000 2.462 83 L HA 0.020 4.360 4.340 0.000 0.000 0.272 83 L C 0.250 177.098 176.870 -0.037 0.000 1.166 83 L CA 0.159 54.997 54.840 -0.003 0.000 0.880 83 L CB 0.989 43.050 42.059 0.004 0.000 1.142 83 L HN 0.198 nan 8.230 nan 0.000 0.473 84 S N 3.814 119.490 115.700 -0.039 0.000 2.576 84 S HA 0.041 4.511 4.470 0.000 0.000 0.272 84 S C 1.166 175.717 174.600 -0.082 0.000 1.352 84 S CA 0.033 58.205 58.200 -0.047 0.000 1.021 84 S CB 0.450 63.629 63.200 -0.035 0.000 0.887 84 S HN 0.760 nan 8.310 nan 0.000 0.542 85 K N 0.879 121.234 120.400 -0.075 0.000 2.147 85 K HA -0.125 4.196 4.320 0.000 0.000 0.205 85 K C 1.796 178.335 176.600 -0.100 0.000 1.049 85 K CA 1.740 57.969 56.287 -0.097 0.000 0.936 85 K CB -0.799 31.660 32.500 -0.068 0.000 0.722 85 K HN 0.794 nan 8.250 nan 0.000 0.446 86 T N 1.321 115.832 114.554 -0.071 0.000 2.737 86 T HA -0.091 4.259 4.350 0.000 0.000 0.265 86 T C 1.496 176.153 174.700 -0.072 0.000 1.038 86 T CA 1.141 63.205 62.100 -0.060 0.000 1.144 86 T CB -0.115 68.730 68.868 -0.038 0.000 0.866 86 T HN 0.266 nan 8.240 nan 0.000 0.434 87 E N 0.856 121.011 120.200 -0.076 0.000 2.072 87 E HA -0.056 4.294 4.350 0.000 0.000 0.191 87 E C 2.545 179.058 176.600 -0.146 0.000 0.985 87 E CA 0.593 56.947 56.400 -0.076 0.000 0.801 87 E CB -0.752 28.919 29.700 -0.048 0.000 0.750 87 E HN 0.302 nan 8.360 nan 0.000 0.452 88 V N 1.363 121.122 119.914 -0.259 0.000 2.282 88 V HA -0.280 3.840 4.120 0.000 0.000 0.249 88 V C 2.602 178.475 176.094 -0.369 0.000 1.057 88 V CA 2.147 64.119 62.300 -0.546 0.000 1.032 88 V CB -0.524 30.884 31.823 -0.691 0.000 0.645 88 V HN 0.199 nan 8.190 nan 0.000 0.447 89 R N -0.366 120.007 120.500 -0.211 0.000 2.120 89 R HA -0.127 4.213 4.340 0.000 0.000 0.234 89 R C 2.569 178.835 176.300 -0.056 0.000 1.123 89 R CA 1.297 57.328 56.100 -0.114 0.000 0.975 89 R CB -0.114 30.140 30.300 -0.076 0.000 0.866 89 R HN 0.482 nan 8.270 nan 0.000 0.446 90 R N -0.261 120.208 120.500 -0.051 0.000 2.075 90 R HA -0.071 4.269 4.340 0.000 0.000 0.232 90 R C 2.321 178.638 176.300 0.029 0.000 1.126 90 R CA 1.181 57.277 56.100 -0.007 0.000 0.963 90 R CB -0.226 30.070 30.300 -0.007 0.000 0.858 90 R HN 0.248 nan 8.270 nan 0.000 0.435 91 R N 0.533 121.049 120.500 0.026 0.000 2.092 91 R HA -0.040 4.300 4.340 0.000 0.000 0.231 91 R C 2.340 178.750 176.300 0.183 0.000 1.119 91 R CA 1.163 57.338 56.100 0.125 0.000 0.970 91 R CB -0.321 30.101 30.300 0.204 0.000 0.864 91 R HN 0.224 nan 8.270 nan 0.000 0.440 92 I N 1.281 121.922 120.570 0.119 0.000 2.226 92 I HA -0.274 3.897 4.170 0.000 0.000 0.245 92 I C 1.730 177.949 176.117 0.171 0.000 1.100 92 I CA 1.100 62.496 61.300 0.160 0.000 1.374 92 I CB -0.338 37.709 38.000 0.079 0.000 1.057 92 I HN 0.155 nan 8.210 nan 0.000 0.413 93 N N 1.068 119.829 118.700 0.103 0.000 2.244 93 N HA -0.097 4.643 4.740 0.000 0.000 0.183 93 N C 1.865 177.433 175.510 0.097 0.000 1.016 93 N CA 1.455 54.558 53.050 0.088 0.000 0.866 93 N CB -0.270 38.245 38.487 0.047 0.000 0.980 93 N HN 0.349 nan 8.380 nan 0.000 0.430 94 A N 0.472 123.359 122.820 0.111 0.000 1.898 94 A HA -0.102 4.218 4.320 0.000 0.000 0.216 94 A C 2.098 179.754 177.584 0.120 0.000 1.181 94 A CA 0.800 52.895 52.037 0.097 0.000 0.620 94 A CB -0.918 18.140 19.000 0.098 0.000 0.819 94 A HN 0.291 nan 8.150 nan 0.000 0.442 95 F N 0.618 120.598 119.950 0.051 0.000 2.102 95 F HA -0.133 4.394 4.527 0.001 0.000 0.298 95 F C 1.831 177.651 175.800 0.034 0.000 1.105 95 F CA 1.778 59.806 58.000 0.046 0.000 1.239 95 F CB -0.181 38.856 39.000 0.062 0.000 0.991 95 F HN 0.129 nan 8.300 nan 0.000 0.474 96 L N 0.034 121.380 121.223 0.205 0.000 2.201 96 L HA 0.115 4.456 4.340 0.000 0.000 0.212 96 L C 1.398 178.253 176.870 -0.025 0.000 1.105 96 L CA 0.509 55.402 54.840 0.088 0.000 0.775 96 L CB -1.402 40.746 42.059 0.149 0.000 0.913 96 L HN 0.473 nan 8.230 nan 0.000 0.440 97 G N 0.000 108.791 108.800 -0.015 0.000 5.446 97 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 97 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 97 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 97 G HN 0.000 nan 8.290 nan 0.000 0.925