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 2wrn_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAIQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.304 176.300 0.007 0.000 0.893 8 R CA 0.000 56.103 56.100 0.006 0.000 0.921 8 R CB 0.000 30.303 30.300 0.006 0.000 0.687 9 N N 1.338 120.043 118.700 0.008 0.000 2.478 9 N HA 0.372 5.112 4.740 0.000 0.000 0.275 9 N C -0.605 174.911 175.510 0.010 0.000 1.221 9 N CA -0.401 52.656 53.050 0.011 0.000 0.979 9 N CB 1.306 39.801 38.487 0.014 0.000 1.202 9 N HN -0.006 nan 8.380 nan 0.000 0.564 10 L N -0.601 120.630 121.223 0.012 0.000 2.354 10 L HA 0.366 4.706 4.340 0.000 0.000 0.269 10 L C 0.115 176.994 176.870 0.015 0.000 1.005 10 L CA -0.347 54.500 54.840 0.011 0.000 0.819 10 L CB 1.949 44.014 42.059 0.009 0.000 1.311 10 L HN 0.417 nan 8.230 nan 0.000 0.423 11 S N 3.031 118.739 115.700 0.014 0.000 4.139 11 S HA 0.580 5.050 4.470 0.000 0.000 0.215 11 S C 0.596 175.207 174.600 0.018 0.000 1.390 11 S CA 0.422 58.632 58.200 0.016 0.000 0.885 11 S CB -0.690 62.518 63.200 0.012 0.000 1.560 11 S HN 0.879 nan 8.310 nan 0.000 0.449 12 A N 3.449 126.283 122.820 0.025 0.000 2.295 12 A HA 0.331 4.651 4.320 0.000 0.000 0.193 12 A C 1.521 179.134 177.584 0.049 0.000 1.512 12 A CA -0.163 51.890 52.037 0.027 0.000 1.103 12 A CB -0.099 18.911 19.000 0.017 0.000 1.331 12 A HN 0.627 nan 8.150 nan 0.000 0.501 13 L N 0.483 121.740 121.223 0.057 0.000 2.131 13 L HA -0.177 4.163 4.340 0.000 0.000 0.210 13 L C 2.435 179.356 176.870 0.086 0.000 1.092 13 L CA 1.879 56.778 54.840 0.098 0.000 0.759 13 L CB -0.541 41.562 42.059 0.073 0.000 0.903 13 L HN 0.522 nan 8.230 nan 0.000 0.435 14 K N 0.520 120.950 120.400 0.049 0.000 2.089 14 K HA -0.227 4.093 4.320 0.000 0.000 0.210 14 K C 2.214 178.842 176.600 0.047 0.000 1.048 14 K CA 1.441 57.749 56.287 0.034 0.000 0.926 14 K CB -0.015 32.500 32.500 0.024 0.000 0.714 14 K HN 0.129 nan 8.250 nan 0.000 0.448 15 R N -0.428 120.107 120.500 0.059 0.000 2.307 15 R HA -0.045 4.295 4.340 0.000 0.000 0.199 15 R C 1.809 178.180 176.300 0.119 0.000 1.000 15 R CA 0.886 57.025 56.100 0.065 0.000 1.023 15 R CB -0.297 30.029 30.300 0.043 0.000 0.908 15 R HN 0.586 nan 8.270 nan 0.000 0.473 16 H N -0.121 118.951 119.070 0.003 0.000 2.361 16 H HA 0.106 4.662 4.556 -0.000 0.000 0.308 16 H C 1.646 176.976 175.328 0.003 0.000 1.053 16 H CA 0.318 56.367 56.048 0.003 0.000 1.377 16 H CB 0.532 30.295 29.762 0.002 0.000 1.434 16 H HN -0.018 nan 8.280 nan 0.000 0.548 17 R N 0.686 121.161 120.500 -0.042 0.000 2.083 17 R HA -0.157 4.183 4.340 0.000 0.000 0.237 17 R C 2.269 178.546 176.300 -0.039 0.000 1.137 17 R CA 1.532 57.561 56.100 -0.117 0.000 0.951 17 R CB -0.300 29.958 30.300 -0.070 0.000 0.851 17 R HN 0.435 nan 8.270 nan 0.000 0.434 18 Q N 0.016 119.821 119.800 0.008 0.000 2.576 18 Q HA -0.107 4.233 4.340 0.000 0.000 0.218 18 Q C 1.378 177.398 176.000 0.032 0.000 0.983 18 Q CA 0.806 56.620 55.803 0.018 0.000 0.920 18 Q CB 0.161 28.916 28.738 0.028 0.000 0.973 18 Q HN 0.210 nan 8.270 nan 0.000 0.528 19 S N -1.282 114.446 115.700 0.047 0.000 3.066 19 S HA 0.107 4.577 4.470 0.000 0.000 0.235 19 S C 1.524 176.149 174.600 0.043 0.000 0.995 19 S CA -0.287 57.956 58.200 0.071 0.000 0.835 19 S CB -0.156 63.140 63.200 0.161 0.000 0.814 19 S HN 0.410 nan 8.310 nan 0.000 0.594 20 L N 1.857 123.087 121.223 0.013 0.000 2.211 20 L HA -0.228 4.112 4.340 0.000 0.000 0.216 20 L C 2.319 179.182 176.870 -0.011 0.000 1.092 20 L CA 1.391 56.221 54.840 -0.016 0.000 0.767 20 L CB -0.650 41.353 42.059 -0.094 0.000 0.894 20 L HN 0.378 nan 8.230 nan 0.000 0.437 21 K N 0.391 120.785 120.400 -0.011 0.000 1.979 21 K HA -0.118 4.202 4.320 0.000 0.000 0.213 21 K C 2.106 178.707 176.600 0.002 0.000 1.036 21 K CA 1.374 57.657 56.287 -0.007 0.000 0.954 21 K CB -0.250 32.246 32.500 -0.007 0.000 0.743 21 K HN 0.281 nan 8.250 nan 0.000 0.443 22 R N 1.359 121.864 120.500 0.008 0.000 2.139 22 R HA -0.113 4.227 4.340 0.000 0.000 0.243 22 R C 2.277 178.584 176.300 0.012 0.000 1.145 22 R CA 1.111 57.217 56.100 0.010 0.000 0.976 22 R CB -0.517 29.793 30.300 0.017 0.000 0.866 22 R HN 0.151 nan 8.270 nan 0.000 0.449 23 R N 1.775 122.286 120.500 0.018 0.000 2.211 23 R HA -0.115 4.225 4.340 0.000 0.000 0.240 23 R C 1.592 177.900 176.300 0.012 0.000 1.144 23 R CA 1.472 57.585 56.100 0.022 0.000 0.992 23 R CB -0.226 30.094 30.300 0.033 0.000 0.869 23 R HN 0.465 nan 8.270 nan 0.000 0.462 24 L N -0.127 121.099 121.223 0.006 0.000 2.433 24 L HA 0.084 4.424 4.340 0.000 0.000 0.200 24 L C 2.373 179.242 176.870 -0.002 0.000 1.059 24 L CA 0.893 55.733 54.840 0.001 0.000 0.835 24 L CB -0.726 41.332 42.059 -0.002 0.000 1.076 24 L HN 0.101 nan 8.230 nan 0.000 0.481 25 R N 1.250 121.749 120.500 -0.003 0.000 2.165 25 R HA -0.254 4.086 4.340 0.000 0.000 0.254 25 R C 1.716 178.010 176.300 -0.010 0.000 1.153 25 R CA 2.760 58.856 56.100 -0.006 0.000 0.971 25 R CB -0.346 29.951 30.300 -0.005 0.000 0.878 25 R HN 0.782 nan 8.270 nan 0.000 0.449 26 N N -1.135 117.559 118.700 -0.010 0.000 2.356 26 N HA -0.074 4.666 4.740 0.000 0.000 0.178 26 N C 1.468 176.971 175.510 -0.013 0.000 1.075 26 N CA -0.205 52.835 53.050 -0.017 0.000 0.889 26 N CB 0.021 38.495 38.487 -0.022 0.000 0.999 26 N HN -0.005 nan 8.380 nan 0.000 0.464 27 K N 2.257 122.653 120.400 -0.006 0.000 2.026 27 K HA 0.003 4.323 4.320 0.000 0.000 0.208 27 K C 2.019 178.616 176.600 -0.006 0.000 1.048 27 K CA 1.520 57.804 56.287 -0.004 0.000 0.929 27 K CB -0.533 31.967 32.500 -0.000 0.000 0.713 27 K HN 0.221 nan 8.250 nan 0.000 0.439 28 A N 1.773 124.589 122.820 -0.007 0.000 1.845 28 A HA -0.179 4.141 4.320 0.000 0.000 0.215 28 A C 2.092 179.670 177.584 -0.010 0.000 1.195 28 A CA 2.039 54.072 52.037 -0.007 0.000 0.616 28 A CB -0.510 18.486 19.000 -0.007 0.000 0.832 28 A HN 0.413 nan 8.150 nan 0.000 0.443 29 K N -0.495 119.897 120.400 -0.013 0.000 2.173 29 K HA -0.230 4.090 4.320 0.000 0.000 0.207 29 K C 2.043 178.633 176.600 -0.017 0.000 1.046 29 K CA 1.763 58.040 56.287 -0.017 0.000 0.929 29 K CB -0.144 32.341 32.500 -0.024 0.000 0.720 29 K HN 0.340 nan 8.250 nan 0.000 0.453 30 K N 0.970 121.361 120.400 -0.015 0.000 1.968 30 K HA -0.093 4.227 4.320 0.000 0.000 0.215 30 K C 2.050 178.645 176.600 -0.009 0.000 1.040 30 K CA 1.871 58.150 56.287 -0.013 0.000 0.959 30 K CB -0.419 32.075 32.500 -0.010 0.000 0.740 30 K HN 0.130 nan 8.250 nan 0.000 0.443 31 S N 0.115 115.811 115.700 -0.007 0.000 2.512 31 S HA -0.194 4.276 4.470 0.000 0.000 0.253 31 S C 1.864 176.461 174.600 -0.005 0.000 0.984 31 S CA 1.096 59.292 58.200 -0.005 0.000 0.962 31 S CB -0.556 62.642 63.200 -0.004 0.000 0.747 31 S HN 0.361 nan 8.310 nan 0.000 0.525 32 A N 1.929 124.745 122.820 -0.007 0.000 1.903 32 A HA 0.304 4.624 4.320 0.000 0.000 0.213 32 A C 2.111 179.691 177.584 -0.007 0.000 1.185 32 A CA 0.871 52.904 52.037 -0.007 0.000 0.628 32 A CB -0.520 18.475 19.000 -0.008 0.000 0.830 32 A HN 0.572 nan 8.150 nan 0.000 0.446 33 I N -0.369 120.196 120.570 -0.008 0.000 2.493 33 I HA -0.218 3.952 4.170 0.000 0.000 0.254 33 I C 2.259 178.373 176.117 -0.005 0.000 1.160 33 I CA 1.178 62.474 61.300 -0.007 0.000 1.445 33 I CB -0.282 37.712 38.000 -0.009 0.000 1.086 33 I HN 0.266 nan 8.210 nan 0.000 0.433 34 K N 0.914 121.311 120.400 -0.005 0.000 1.991 34 K HA -0.106 4.214 4.320 0.000 0.000 0.207 34 K C 2.133 178.731 176.600 -0.003 0.000 1.045 34 K CA 2.022 58.307 56.287 -0.003 0.000 0.937 34 K CB -0.553 31.945 32.500 -0.003 0.000 0.720 34 K HN 0.377 nan 8.250 nan 0.000 0.438 35 T N 0.666 115.218 114.554 -0.003 0.000 3.025 35 T HA -0.060 4.290 4.350 0.000 0.000 0.270 35 T C 1.645 176.343 174.700 -0.003 0.000 1.126 35 T CA 0.525 62.624 62.100 -0.003 0.000 1.105 35 T CB -0.039 68.828 68.868 -0.003 0.000 0.884 35 T HN -0.010 nan 8.240 nan 0.000 0.522 36 L N 1.317 122.538 121.223 -0.003 0.000 2.056 36 L HA 0.175 4.515 4.340 0.000 0.000 0.202 36 L C 2.463 179.331 176.870 -0.003 0.000 1.086 36 L CA 1.586 56.424 54.840 -0.003 0.000 0.758 36 L CB -1.281 40.776 42.059 -0.004 0.000 0.912 36 L HN 0.268 nan 8.230 nan 0.000 0.446 37 S N 0.668 116.367 115.700 -0.003 0.000 2.378 37 S HA -0.279 4.191 4.470 0.000 0.000 0.229 37 S C 1.788 176.387 174.600 -0.002 0.000 1.052 37 S CA 2.011 60.210 58.200 -0.002 0.000 1.084 37 S CB -0.256 62.943 63.200 -0.002 0.000 0.950 37 S HN 0.397 nan 8.310 nan 0.000 0.440 38 K N 1.058 121.458 120.400 -0.002 0.000 1.977 38 K HA -0.139 4.181 4.320 0.000 0.000 0.218 38 K C 2.118 178.718 176.600 -0.001 0.000 1.051 38 K CA 1.429 57.715 56.287 -0.001 0.000 0.953 38 K CB -0.273 32.227 32.500 -0.001 0.000 0.727 38 K HN 0.187 nan 8.250 nan 0.000 0.445 39 K N 0.431 120.830 120.400 -0.001 0.000 2.589 39 K HA -0.155 4.165 4.320 0.000 0.000 0.195 39 K C 1.400 177.999 176.600 -0.001 0.000 1.042 39 K CA 0.745 57.032 56.287 -0.001 0.000 0.940 39 K CB 0.055 32.554 32.500 -0.002 0.000 0.776 39 K HN 0.252 nan 8.250 nan 0.000 0.487 40 A N 1.156 123.975 122.820 -0.001 0.000 2.054 40 A HA 0.032 4.352 4.320 0.000 0.000 0.221 40 A C 1.866 179.450 177.584 -0.001 0.000 1.587 40 A CA 0.511 52.548 52.037 -0.001 0.000 0.664 40 A CB -0.568 18.431 19.000 -0.001 0.000 1.248 40 A HN 0.318 nan 8.150 nan 0.000 0.527 41 I N -1.218 119.352 120.570 -0.001 0.000 2.315 41 I HA -0.319 3.851 4.170 0.000 0.000 0.251 41 I C 2.374 178.491 176.117 -0.000 0.000 1.125 41 I CA 2.261 63.561 61.300 -0.001 0.000 1.392 41 I CB -0.870 37.130 38.000 -0.000 0.000 1.065 41 I HN 0.428 nan 8.210 nan 0.000 0.424 42 Q N 1.342 121.142 119.800 -0.001 0.000 2.308 42 Q HA -0.111 4.229 4.340 0.000 0.000 0.209 42 Q C 1.854 177.853 176.000 -0.001 0.000 0.985 42 Q CA 1.619 57.421 55.803 -0.001 0.000 0.881 42 Q CB 0.004 28.741 28.738 -0.001 0.000 0.917 42 Q HN 0.697 nan 8.270 nan 0.000 0.443 43 L N -2.451 118.771 121.223 -0.001 0.000 2.717 43 L HA 0.347 4.687 4.340 0.000 0.000 0.239 43 L C 1.816 178.686 176.870 -0.000 0.000 1.086 43 L CA 0.512 55.352 54.840 -0.001 0.000 0.897 43 L CB -0.129 41.930 42.059 -0.001 0.000 1.214 43 L HN 0.102 nan 8.230 nan 0.000 0.508 44 A N 0.468 123.288 122.820 -0.000 0.000 2.119 44 A HA -0.155 4.166 4.320 0.000 0.000 0.217 44 A C 2.187 179.771 177.584 -0.000 0.000 1.153 44 A CA 1.255 53.291 52.037 -0.000 0.000 0.692 44 A CB -0.196 18.804 19.000 -0.000 0.000 0.799 44 A HN 0.473 nan 8.150 nan 0.000 0.458 45 Q N -0.038 119.762 119.800 -0.000 0.000 2.392 45 Q HA 0.026 4.366 4.340 0.000 0.000 0.219 45 Q C 1.452 177.452 176.000 -0.000 0.000 0.895 45 Q CA 1.360 57.163 55.803 -0.000 0.000 0.929 45 Q CB -0.291 28.447 28.738 -0.000 0.000 1.077 45 Q HN 0.696 nan 8.270 nan 0.000 0.532 46 E N 0.537 120.737 120.200 -0.000 0.000 2.152 46 E HA -0.007 4.343 4.350 0.000 0.000 0.192 46 E C 0.239 176.839 176.600 -0.000 0.000 0.983 46 E CA 1.267 57.667 56.400 -0.000 0.000 0.818 46 E CB -0.023 29.677 29.700 -0.000 0.000 0.758 46 E HN 0.604 nan 8.360 nan 0.000 0.467 47 G N 0.579 109.379 108.800 -0.000 0.000 2.157 47 G HA2 -0.116 3.844 3.960 0.000 0.000 0.114 47 G HA3 -0.116 3.844 3.960 0.000 0.000 0.114 47 G C 0.014 174.914 174.900 -0.000 0.000 1.041 47 G CA -0.067 45.033 45.100 -0.000 0.000 0.714 47 G HN -0.002 nan 8.290 nan 0.000 0.492 48 K N 0.928 121.328 120.400 -0.000 0.000 2.708 48 K HA 0.586 4.906 4.320 0.000 0.000 0.219 48 K C 2.094 178.694 176.600 -0.000 0.000 1.068 48 K CA 0.521 56.808 56.287 -0.000 0.000 1.212 48 K CB 0.081 32.581 32.500 -0.001 0.000 0.978 48 K HN 0.729 nan 8.250 nan 0.000 0.475 49 A N 1.930 124.749 122.820 -0.000 0.000 1.861 49 A HA -0.394 3.926 4.320 0.000 0.000 0.248 49 A C 2.163 179.747 177.584 -0.000 0.000 2.075 49 A CA 2.620 54.657 52.037 -0.000 0.000 0.818 49 A CB -0.782 18.218 19.000 -0.000 0.000 0.844 49 A HN 0.607 nan 8.150 nan 0.000 0.498 50 E N 0.069 120.268 120.200 -0.000 0.000 1.997 50 E HA -0.241 4.109 4.350 0.000 0.000 0.201 50 E C 1.637 178.237 176.600 -0.001 0.000 1.011 50 E CA 1.371 57.771 56.400 -0.000 0.000 0.847 50 E CB -0.351 29.348 29.700 -0.000 0.000 0.787 50 E HN 0.810 nan 8.360 nan 0.000 0.472 51 E N -0.241 119.959 120.200 -0.001 0.000 2.385 51 E HA -0.002 4.348 4.350 0.000 0.000 0.201 51 E C 0.567 177.166 176.600 -0.001 0.000 1.250 51 E CA 0.337 56.736 56.400 -0.001 0.000 1.104 51 E CB 0.453 30.153 29.700 -0.001 0.000 1.174 51 E HN 0.328 nan 8.360 nan 0.000 0.461 52 A N 0.562 123.381 122.820 -0.001 0.000 2.016 52 A HA 0.178 4.498 4.320 0.000 0.000 0.202 52 A C 1.808 179.392 177.584 -0.001 0.000 1.632 52 A CA -0.164 51.873 52.037 -0.001 0.000 0.891 52 A CB -0.279 18.721 19.000 -0.001 0.000 1.103 52 A HN 0.232 nan 8.150 nan 0.000 0.547 53 L N 0.886 122.109 121.223 -0.001 0.000 2.042 53 L HA -0.199 4.141 4.340 0.000 0.000 0.210 53 L C 2.420 179.290 176.870 -0.001 0.000 1.076 53 L CA 2.097 56.937 54.840 -0.001 0.000 0.749 53 L CB -0.447 41.612 42.059 -0.000 0.000 0.893 53 L HN 0.525 nan 8.230 nan 0.000 0.432 54 K N 0.283 120.682 120.400 -0.001 0.000 2.090 54 K HA -0.283 4.037 4.320 0.000 0.000 0.218 54 K C 1.967 178.566 176.600 -0.001 0.000 1.055 54 K CA 2.157 58.444 56.287 -0.001 0.000 0.941 54 K CB -0.117 32.382 32.500 -0.001 0.000 0.722 54 K HN 0.221 nan 8.250 nan 0.000 0.458 55 I N 0.751 121.320 120.570 -0.001 0.000 2.286 55 I HA -0.225 3.945 4.170 0.000 0.000 0.245 55 I C 2.547 178.663 176.117 -0.002 0.000 1.104 55 I CA 1.226 62.525 61.300 -0.002 0.000 1.397 55 I CB -1.294 36.705 38.000 -0.002 0.000 1.072 55 I HN 0.425 nan 8.210 nan 0.000 0.417 56 M N 0.869 120.468 119.600 -0.002 0.000 2.279 56 M HA -0.208 4.272 4.480 0.000 0.000 0.264 56 M C 2.427 178.726 176.300 -0.002 0.000 1.062 56 M CA 1.523 56.822 55.300 -0.002 0.000 1.099 56 M CB -0.108 32.491 32.600 -0.001 0.000 1.394 56 M HN 0.149 nan 8.290 nan 0.000 0.426 57 R N 0.196 120.695 120.500 -0.002 0.000 2.153 57 R HA -0.153 4.187 4.340 0.000 0.000 0.218 57 R C 2.000 178.298 176.300 -0.002 0.000 1.072 57 R CA 1.396 57.495 56.100 -0.002 0.000 0.990 57 R CB -0.004 30.295 30.300 -0.001 0.000 0.889 57 R HN 0.192 nan 8.270 nan 0.000 0.452 58 K N 0.458 120.857 120.400 -0.002 0.000 2.098 58 K HA 0.114 4.434 4.320 0.000 0.000 0.203 58 K C 1.744 178.342 176.600 -0.004 0.000 1.051 58 K CA 1.301 57.587 56.287 -0.003 0.000 0.957 58 K CB -0.169 32.329 32.500 -0.003 0.000 0.738 58 K HN 0.204 nan 8.250 nan 0.000 0.447 59 A N 1.215 124.033 122.820 -0.004 0.000 1.841 59 A HA -0.251 4.069 4.320 0.000 0.000 0.216 59 A C 2.112 179.693 177.584 -0.005 0.000 1.199 59 A CA 2.038 54.072 52.037 -0.004 0.000 0.621 59 A CB -1.065 17.933 19.000 -0.004 0.000 0.835 59 A HN 0.585 nan 8.150 nan 0.000 0.445 60 E N -0.403 119.795 120.200 -0.004 0.000 2.172 60 E HA -0.304 4.046 4.350 0.000 0.000 0.213 60 E C 2.212 178.809 176.600 -0.005 0.000 1.051 60 E CA 1.850 58.248 56.400 -0.003 0.000 0.860 60 E CB -0.232 29.467 29.700 -0.002 0.000 0.755 60 E HN 0.588 nan 8.360 nan 0.000 0.462 61 S N 0.052 115.749 115.700 -0.005 0.000 2.354 61 S HA -0.176 4.294 4.470 0.000 0.000 0.219 61 S C 2.066 176.661 174.600 -0.008 0.000 1.035 61 S CA 1.450 59.647 58.200 -0.006 0.000 1.037 61 S CB -0.470 62.727 63.200 -0.005 0.000 0.956 61 S HN 0.459 nan 8.310 nan 0.000 0.428 62 L N 0.752 121.969 121.223 -0.009 0.000 2.187 62 L HA -0.058 4.282 4.340 0.000 0.000 0.213 62 L C 2.020 178.881 176.870 -0.015 0.000 1.100 62 L CA 1.217 56.050 54.840 -0.012 0.000 0.765 62 L CB -0.288 41.765 42.059 -0.010 0.000 0.904 62 L HN 0.473 nan 8.230 nan 0.000 0.437 63 I N -0.776 119.786 120.570 -0.013 0.000 2.193 63 I HA -0.257 3.913 4.170 0.000 0.000 0.240 63 I C 1.914 178.018 176.117 -0.020 0.000 1.084 63 I CA 1.290 62.580 61.300 -0.016 0.000 1.365 63 I CB -0.480 37.514 38.000 -0.010 0.000 1.064 63 I HN 0.152 nan 8.210 nan 0.000 0.410 64 D N 1.354 121.745 120.400 -0.015 0.000 2.104 64 D HA -0.173 4.467 4.640 0.000 0.000 0.194 64 D C 2.149 178.435 176.300 -0.023 0.000 0.994 64 D CA 1.298 55.289 54.000 -0.014 0.000 0.830 64 D CB -0.113 40.684 40.800 -0.007 0.000 0.959 64 D HN 0.213 nan 8.370 nan 0.000 0.452 65 K N 0.376 120.763 120.400 -0.022 0.000 2.160 65 K HA -0.110 4.210 4.320 0.000 0.000 0.206 65 K C 2.071 178.645 176.600 -0.044 0.000 1.047 65 K CA 1.057 57.329 56.287 -0.026 0.000 0.930 65 K CB -0.123 32.366 32.500 -0.019 0.000 0.720 65 K HN 0.089 nan 8.250 nan 0.000 0.450 66 A N 1.705 124.495 122.820 -0.050 0.000 1.902 66 A HA -0.113 4.207 4.320 0.000 0.000 0.217 66 A C 2.428 179.937 177.584 -0.125 0.000 1.181 66 A CA 1.730 53.723 52.037 -0.073 0.000 0.623 66 A CB -0.669 18.296 19.000 -0.059 0.000 0.818 66 A HN 0.327 nan 8.150 nan 0.000 0.443 67 A N 0.225 122.983 122.820 -0.104 0.000 1.908 67 A HA -0.215 4.105 4.320 0.000 0.000 0.218 67 A C 2.000 179.489 177.584 -0.158 0.000 1.181 67 A CA 1.839 53.798 52.037 -0.130 0.000 0.627 67 A CB -0.550 18.429 19.000 -0.036 0.000 0.818 67 A HN 0.557 nan 8.150 nan 0.000 0.445 68 K N -0.533 119.819 120.400 -0.079 0.000 2.366 68 K HA -0.109 4.211 4.320 0.000 0.000 0.202 68 K C 1.067 177.627 176.600 -0.066 0.000 1.045 68 K CA 0.758 57.021 56.287 -0.040 0.000 0.934 68 K CB -0.323 32.164 32.500 -0.023 0.000 0.746 68 K HN 0.519 nan 8.250 nan 0.000 0.470 69 G N -0.885 107.805 108.800 -0.183 0.000 2.788 69 G HA2 0.172 4.132 3.960 0.000 0.000 0.293 69 G HA3 0.172 4.132 3.960 0.000 0.000 0.293 69 G C 0.211 174.859 174.900 -0.420 0.000 1.305 69 G CA -0.648 44.344 45.100 -0.180 0.000 1.005 69 G HN -0.100 nan 8.290 nan 0.000 0.496 70 S N -0.372 115.279 115.700 -0.081 0.000 2.528 70 S HA -0.068 4.402 4.470 0.000 0.000 0.244 70 S C 1.880 176.453 174.600 -0.046 0.000 0.982 70 S CA 1.345 59.593 58.200 0.079 0.000 0.953 70 S CB -0.355 62.911 63.200 0.109 0.000 0.754 70 S HN 0.663 nan 8.310 nan 0.000 0.529 71 T N 2.209 116.663 114.554 -0.166 0.000 5.825 71 T HA 0.125 4.475 4.350 0.000 0.000 0.383 71 T C 0.763 175.385 174.700 -0.130 0.000 0.920 71 T CA -0.144 61.890 62.100 -0.109 0.000 0.947 71 T CB -0.238 68.567 68.868 -0.105 0.000 1.292 71 T HN 0.154 nan 8.240 nan 0.000 0.356 72 L N 1.611 122.766 121.223 -0.113 0.000 2.455 72 L HA 0.142 4.482 4.340 0.000 0.000 0.272 72 L C 0.863 177.654 176.870 -0.132 0.000 1.174 72 L CA -0.020 54.781 54.840 -0.066 0.000 0.869 72 L CB 0.172 42.206 42.059 -0.041 0.000 1.130 72 L HN 0.543 nan 8.230 nan 0.000 0.474 73 H N 3.718 122.789 119.070 0.002 0.000 3.424 73 H HA 0.293 4.849 4.556 0.000 0.000 0.249 73 H C 0.303 175.632 175.328 0.001 0.000 1.664 73 H CA -0.649 55.400 56.048 0.002 0.000 1.629 73 H CB 0.763 30.526 29.762 0.002 0.000 1.444 73 H HN 0.475 nan 8.280 nan 0.000 0.927 74 K N 0.676 121.202 120.400 0.209 0.000 2.595 74 K HA -0.335 3.985 4.320 0.000 0.000 0.122 74 K C 0.993 177.629 176.600 0.061 0.000 0.675 74 K CA 1.967 58.312 56.287 0.096 0.000 0.841 74 K CB -1.375 31.158 32.500 0.054 0.000 0.267 74 K HN 0.591 nan 8.250 nan 0.000 1.062 75 N N 1.991 120.717 118.700 0.043 0.000 2.364 75 N HA -0.074 4.666 4.740 0.000 0.000 0.183 75 N C 1.977 177.504 175.510 0.027 0.000 1.022 75 N CA 1.268 54.335 53.050 0.028 0.000 0.883 75 N CB -0.477 38.022 38.487 0.021 0.000 0.965 75 N HN 0.602 nan 8.380 nan 0.000 0.438 76 A N 1.301 124.143 122.820 0.037 0.000 1.985 76 A HA -0.202 4.118 4.320 0.000 0.000 0.223 76 A C 2.327 179.919 177.584 0.013 0.000 1.189 76 A CA 2.475 54.528 52.037 0.028 0.000 0.658 76 A CB -0.557 18.466 19.000 0.038 0.000 0.820 76 A HN 0.440 nan 8.150 nan 0.000 0.464 77 A N -1.820 121.007 122.820 0.012 0.000 2.013 77 A HA 0.557 4.877 4.320 0.000 0.000 0.204 77 A C 2.330 179.918 177.584 0.006 0.000 1.262 77 A CA 1.172 53.211 52.037 0.003 0.000 0.800 77 A CB -0.794 18.203 19.000 -0.004 0.000 0.909 77 A HN 1.169 nan 8.150 nan 0.000 0.472 78 A N 0.189 123.016 122.820 0.011 0.000 2.084 78 A HA -0.189 4.131 4.320 0.000 0.000 0.221 78 A C 2.137 179.727 177.584 0.008 0.000 1.161 78 A CA 1.789 53.833 52.037 0.011 0.000 0.653 78 A CB -0.444 18.564 19.000 0.014 0.000 0.802 78 A HN 0.528 nan 8.150 nan 0.000 0.457 79 R N -0.958 119.548 120.500 0.009 0.000 2.054 79 R HA 0.006 4.346 4.340 0.000 0.000 0.223 79 R C 2.349 178.652 176.300 0.005 0.000 1.176 79 R CA 1.143 57.247 56.100 0.007 0.000 0.934 79 R CB -0.275 30.031 30.300 0.009 0.000 0.828 79 R HN 0.428 nan 8.270 nan 0.000 0.441 80 R N 0.607 121.109 120.500 0.004 0.000 2.244 80 R HA -0.197 4.143 4.340 0.000 0.000 0.252 80 R C 2.135 178.436 176.300 0.001 0.000 1.177 80 R CA 1.764 57.865 56.100 0.002 0.000 1.004 80 R CB -0.061 30.239 30.300 -0.000 0.000 0.873 80 R HN 0.223 nan 8.270 nan 0.000 0.469 81 K N -0.163 120.238 120.400 0.002 0.000 1.980 81 K HA -0.046 4.274 4.320 0.000 0.000 0.208 81 K C 1.845 178.446 176.600 0.002 0.000 1.043 81 K CA 1.521 57.809 56.287 0.001 0.000 0.938 81 K CB -0.106 32.395 32.500 0.002 0.000 0.724 81 K HN 0.151 nan 8.250 nan 0.000 0.438 82 S N 1.088 116.790 115.700 0.003 0.000 2.672 82 S HA -0.088 4.382 4.470 0.000 0.000 0.250 82 S C 1.315 175.916 174.600 0.002 0.000 0.975 82 S CA 0.850 59.052 58.200 0.003 0.000 0.971 82 S CB -0.298 62.904 63.200 0.003 0.000 0.765 82 S HN 0.236 nan 8.310 nan 0.000 0.543 83 R N -1.563 118.938 120.500 0.002 0.000 2.470 83 R HA 0.343 4.683 4.340 0.000 0.000 0.210 83 R C 1.689 177.989 176.300 0.001 0.000 0.873 83 R CA 0.072 56.173 56.100 0.001 0.000 1.015 83 R CB -0.445 29.856 30.300 0.002 0.000 1.348 83 R HN 0.308 nan 8.270 nan 0.000 0.650 84 L N 2.115 123.339 121.223 0.001 0.000 1.950 84 L HA -0.035 4.305 4.340 0.000 0.000 0.210 84 L C 2.037 178.907 176.870 0.000 0.000 1.079 84 L CA 1.990 56.830 54.840 0.000 0.000 0.754 84 L CB -0.620 41.439 42.059 -0.000 0.000 0.889 84 L HN 0.141 nan 8.230 nan 0.000 0.433 85 M N -1.182 118.418 119.600 0.000 0.000 2.539 85 M HA -0.117 4.363 4.480 0.000 0.000 0.261 85 M C 2.184 178.485 176.300 0.001 0.000 1.069 85 M CA 1.482 56.782 55.300 0.000 0.000 1.081 85 M CB -0.857 31.743 32.600 0.001 0.000 1.412 85 M HN 0.333 nan 8.290 nan 0.000 0.482 86 R N 1.774 122.275 120.500 0.001 0.000 2.052 86 R HA -0.111 4.229 4.340 0.000 0.000 0.224 86 R C 2.242 178.542 176.300 0.001 0.000 1.165 86 R CA 1.627 57.727 56.100 0.001 0.000 0.939 86 R CB -0.198 30.103 30.300 0.001 0.000 0.834 86 R HN 0.114 nan 8.270 nan 0.000 0.435 87 K N 0.627 121.028 120.400 0.001 0.000 2.034 87 K HA -0.138 4.182 4.320 0.000 0.000 0.214 87 K C 1.945 178.545 176.600 0.000 0.000 1.051 87 K CA 2.027 58.314 56.287 0.001 0.000 0.931 87 K CB -0.763 31.737 32.500 0.000 0.000 0.715 87 K HN 0.166 nan 8.250 nan 0.000 0.446 88 V N 0.890 120.804 119.914 0.000 0.000 2.217 88 V HA -0.353 3.767 4.120 0.000 0.000 0.248 88 V C 2.542 178.636 176.094 0.000 0.000 1.050 88 V CA 2.559 64.859 62.300 0.000 0.000 1.007 88 V CB -0.637 31.186 31.823 -0.000 0.000 0.639 88 V HN 0.491 nan 8.190 nan 0.000 0.452 89 R N -0.147 120.354 120.500 0.000 0.000 2.133 89 R HA -0.218 4.122 4.340 0.000 0.000 0.247 89 R C 2.052 178.352 176.300 0.000 0.000 1.151 89 R CA 1.654 57.754 56.100 0.000 0.000 0.971 89 R CB -0.225 30.076 30.300 0.000 0.000 0.866 89 R HN 0.570 nan 8.270 nan 0.000 0.447 90 Q N -0.011 119.790 119.800 0.000 0.000 2.491 90 Q HA -0.046 4.294 4.340 0.000 0.000 0.214 90 Q C 1.316 177.316 176.000 0.000 0.000 0.970 90 Q CA 0.678 56.482 55.803 0.000 0.000 0.960 90 Q CB 0.327 29.065 28.738 0.001 0.000 0.996 90 Q HN 0.492 nan 8.270 nan 0.000 0.524 91 L N -1.482 119.742 121.223 0.000 0.000 2.694 91 L HA 0.161 4.501 4.340 0.000 0.000 0.228 91 L C 0.847 177.717 176.870 0.000 0.000 1.048 91 L CA -0.018 54.822 54.840 0.000 0.000 0.887 91 L CB 0.306 42.365 42.059 0.000 0.000 1.265 91 L HN 0.047 nan 8.230 nan 0.000 0.492 92 L N 2.810 124.033 121.223 0.000 0.000 2.511 92 L HA 0.036 4.376 4.340 0.000 0.000 0.239 92 L C 0.982 177.852 176.870 0.000 0.000 1.400 92 L CA 0.388 55.228 54.840 0.000 0.000 1.226 92 L CB -0.281 41.778 42.059 0.000 0.000 1.475 92 L HN 0.356 nan 8.230 nan 0.000 0.428 93 E N 0.232 120.432 120.200 0.000 0.000 2.614 93 E HA 0.035 4.385 4.350 0.000 0.000 0.192 93 E C 0.546 177.146 176.600 0.000 0.000 0.930 93 E CA 0.398 56.798 56.400 0.000 0.000 1.346 93 E CB 0.096 29.796 29.700 0.000 0.000 1.252 93 E HN 0.238 nan 8.360 nan 0.000 0.647 94 A N 1.380 124.200 122.820 0.000 0.000 2.327 94 A HA 0.682 5.002 4.320 0.000 0.000 0.228 94 A C 1.044 178.629 177.584 0.000 0.000 1.275 94 A CA 0.655 52.692 52.037 0.000 0.000 0.875 94 A CB -0.456 18.544 19.000 0.000 0.000 0.925 94 A HN 1.111 nan 8.150 nan 0.000 0.493 95 A N -2.505 120.315 122.820 0.000 0.000 4.488 95 A HA 0.185 4.505 4.320 0.000 0.000 0.192 95 A C 0.978 178.562 177.584 0.000 0.000 1.150 95 A CA 0.700 52.737 52.037 0.000 0.000 0.874 95 A CB -1.471 17.529 19.000 0.000 0.000 0.886 95 A HN 1.458 nan 8.150 nan 0.000 0.476 96 G N -0.101 108.699 108.800 0.000 0.000 2.834 96 G HA2 0.743 4.703 3.960 0.000 0.000 0.204 96 G HA3 0.743 4.703 3.960 0.000 0.000 0.204 96 G C 1.002 175.902 174.900 0.000 0.000 1.176 96 G CA 1.586 46.686 45.100 0.000 0.000 0.818 96 G HN 2.612 nan 8.290 nan 0.000 0.638 97 A N 0.316 123.136 122.820 0.000 0.000 2.302 97 A HA 0.068 4.388 4.320 0.000 0.000 0.634 97 A C -2.107 175.477 177.584 0.000 0.000 0.278 97 A CA 0.228 52.265 52.037 0.000 0.000 0.218 97 A CB -1.598 17.402 19.000 0.000 0.000 3.675 97 A HN 0.463 nan 8.150 nan 0.000 0.507 98 P HA 0.143 nan 4.420 nan 0.000 0.248 98 P C 1.325 178.625 177.300 0.000 0.000 1.550 98 P CA 0.196 63.296 63.100 0.000 0.000 1.252 98 P CB -0.023 31.677 31.700 0.000 0.000 1.869 99 L N 2.396 123.619 121.223 -0.000 0.000 1.925 99 L HA -0.197 4.143 4.340 0.000 0.000 0.232 99 L C 1.237 178.107 176.870 -0.000 0.000 1.089 99 L CA 1.329 56.169 54.840 -0.000 0.000 0.806 99 L CB -0.767 41.292 42.059 -0.000 0.000 0.899 99 L HN 0.154 nan 8.230 nan 0.000 0.435 100 I N 1.488 122.058 120.570 -0.000 0.000 2.800 100 I HA -0.041 4.129 4.170 0.000 0.000 0.309 100 I C 1.278 177.395 176.117 -0.000 0.000 1.182 100 I CA 0.275 61.575 61.300 -0.000 0.000 1.794 100 I CB -0.506 37.493 38.000 -0.000 0.000 1.548 100 I HN 0.170 nan 8.210 nan 0.000 0.850 101 G N 4.980 113.780 108.800 -0.000 0.000 3.211 101 G HA2 0.107 4.067 3.960 0.000 0.000 0.235 101 G HA3 0.107 4.067 3.960 0.000 0.000 0.235 101 G C 1.251 176.151 174.900 -0.000 0.000 1.032 101 G CA 0.360 45.460 45.100 0.000 0.000 1.819 101 G HN 0.726 nan 8.290 nan 0.000 0.590 102 G N 1.165 109.965 108.800 -0.000 0.000 2.879 102 G HA2 0.058 4.018 3.960 0.000 0.000 0.200 102 G HA3 0.058 4.018 3.960 0.000 0.000 0.200 102 G C 1.707 176.607 174.900 -0.000 0.000 1.437 102 G CA 1.057 46.157 45.100 -0.000 0.000 0.835 102 G HN 0.489 nan 8.290 nan 0.000 0.640 103 G N 0.112 108.912 108.800 -0.000 0.000 2.464 103 G HA2 0.032 3.992 3.960 0.000 0.000 0.214 103 G HA3 0.032 3.992 3.960 0.000 0.000 0.214 103 G C 1.016 175.916 174.900 0.000 0.000 1.218 103 G CA 0.391 45.491 45.100 -0.000 0.000 0.794 103 G HN 0.425 nan 8.290 nan 0.000 0.542 104 L N 1.112 122.335 121.223 0.000 0.000 2.483 104 L HA 0.328 4.668 4.340 0.000 0.000 0.277 104 L C 0.534 177.404 176.870 0.000 0.000 1.248 104 L CA 0.043 54.883 54.840 0.000 0.000 0.825 104 L CB 0.841 42.900 42.059 0.000 0.000 1.096 104 L HN 0.392 nan 8.230 nan 0.000 0.512 105 S N 2.041 117.742 115.700 0.001 0.000 2.548 105 S HA 0.824 5.294 4.470 0.000 0.000 0.286 105 S C -0.544 174.056 174.600 0.001 0.000 1.098 105 S CA -0.488 57.712 58.200 0.001 0.000 0.930 105 S CB 1.858 65.058 63.200 0.001 0.000 1.070 105 S HN 0.856 nan 8.310 nan 0.000 0.480 106 A N 0.000 122.820 122.820 0.001 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 0.001 0.000 0.836 106 A CB 0.000 19.000 19.000 0.000 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486