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 1mjl_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEWSGEYISP YAEHGKKSEQ VKKITVSIPL KVLKILTDER TRRKVNNLRH DATA SEQUENCE ATNSELLCEA FLHAFTGQPL PDDADLRKER SDEIPEAAKE IMREMGINPE DATA SEQUENCE TWEY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.512 177.584 -0.120 0.000 1.274 1 A CA 0.000 51.920 52.037 -0.195 0.000 0.836 1 A CB 0.000 18.824 19.000 -0.293 0.000 0.831 2 E N 1.234 121.386 120.200 -0.080 0.000 2.249 2 E HA 0.482 4.833 4.350 0.002 0.000 0.280 2 E C -0.922 175.708 176.600 0.049 0.000 1.016 2 E CA -0.244 56.145 56.400 -0.018 0.000 0.830 2 E CB 0.613 30.292 29.700 -0.034 0.000 1.081 2 E HN 0.566 nan 8.360 nan 0.000 0.395 3 W N 4.688 125.916 121.300 -0.120 0.000 2.388 3 W HA 0.166 4.827 4.660 0.003 0.000 0.308 3 W C 1.010 177.468 176.519 -0.101 0.000 1.263 3 W CA -0.431 56.845 57.345 -0.115 0.000 1.286 3 W CB 0.566 29.967 29.460 -0.099 0.000 1.294 3 W HN 0.636 nan 8.180 nan 0.000 0.493 4 S N 3.373 118.822 115.700 -0.419 0.000 2.500 4 S HA 0.017 4.488 4.470 0.002 0.000 0.239 4 S C 1.674 175.770 174.600 -0.841 0.000 0.989 4 S CA 0.857 58.770 58.200 -0.479 0.000 0.951 4 S CB -0.470 62.549 63.200 -0.302 0.000 0.759 4 S HN 1.547 nan 8.310 nan 0.000 0.523 5 G N 0.670 108.382 108.800 -1.813 0.000 2.176 5 G HA2 -0.251 3.710 3.960 0.002 0.000 0.253 5 G HA3 -0.251 3.710 3.960 0.002 0.000 0.253 5 G C -0.225 173.753 174.900 -1.538 0.000 0.979 5 G CA 0.161 43.992 45.100 -2.115 0.000 0.641 5 G HN 0.622 nan 8.290 nan 0.000 0.530 6 E N 0.395 119.978 120.200 -1.030 0.000 1.924 6 E HA 0.352 4.703 4.350 0.002 0.000 0.261 6 E C -0.071 176.517 176.600 -0.021 0.000 1.088 6 E CA -0.907 55.174 56.400 -0.531 0.000 0.909 6 E CB 0.291 29.952 29.700 -0.065 0.000 1.112 6 E HN 0.420 nan 8.360 nan 0.000 0.425 7 Y N 3.146 123.320 120.300 -0.210 0.000 2.717 7 Y HA -0.002 4.550 4.550 0.002 0.000 0.330 7 Y C -0.352 175.740 175.900 0.320 0.000 1.217 7 Y CA 0.525 58.747 58.100 0.203 0.000 1.506 7 Y CB 0.276 38.713 38.460 -0.038 0.000 1.268 7 Y HN 0.357 nan 8.280 nan 0.000 0.561 8 I N 5.864 126.161 120.570 -0.457 0.000 2.418 8 I HA 0.134 4.305 4.170 0.002 0.000 0.287 8 I C -0.219 175.415 176.117 -0.804 0.000 1.008 8 I CA -0.740 60.360 61.300 -0.333 0.000 1.104 8 I CB 1.675 39.619 38.000 -0.093 0.000 1.264 8 I HN 0.533 nan 8.210 nan 0.000 0.438 9 S N 7.734 123.142 115.700 -0.487 0.000 2.516 9 S HA 0.217 4.688 4.470 0.002 0.000 0.282 9 S C -1.201 173.176 174.600 -0.371 0.000 1.286 9 S CA -0.940 57.018 58.200 -0.404 0.000 1.066 9 S CB 0.622 63.849 63.200 0.045 0.000 0.884 9 S HN 0.494 nan 8.310 nan 0.000 0.491 10 P HA 0.115 nan 4.420 nan 0.000 0.249 10 P C -0.751 176.301 177.300 -0.414 0.000 1.229 10 P CA 0.242 63.010 63.100 -0.554 0.000 0.788 10 P CB 0.023 31.309 31.700 -0.689 0.000 1.072 11 Y N -0.487 119.831 120.300 0.029 0.000 2.419 11 Y HA 0.558 5.108 4.550 0.001 0.000 0.328 11 Y C 1.967 177.959 175.900 0.154 0.000 1.162 11 Y CA -1.155 57.000 58.100 0.091 0.000 1.174 11 Y CB 0.102 38.629 38.460 0.110 0.000 1.228 11 Y HN -0.225 nan 8.280 nan 0.000 0.473 12 A N 0.935 123.944 122.820 0.314 0.000 1.969 12 A HA -0.040 4.281 4.320 0.002 0.000 0.218 12 A C 0.482 178.193 177.584 0.211 0.000 1.169 12 A CA 1.550 53.712 52.037 0.208 0.000 0.635 12 A CB -0.561 18.527 19.000 0.147 0.000 0.810 12 A HN 0.819 nan 8.150 nan 0.000 0.445 13 E N -1.030 119.331 120.200 0.268 0.000 2.433 13 E HA 0.541 4.893 4.350 0.002 0.000 0.278 13 E C -1.341 175.461 176.600 0.336 0.000 0.976 13 E CA -0.875 55.641 56.400 0.192 0.000 0.793 13 E CB 1.142 30.892 29.700 0.084 0.000 1.311 13 E HN 0.488 nan 8.360 nan 0.000 0.460 14 H N 0.148 119.321 119.070 0.172 0.000 3.222 14 H HA 0.391 4.948 4.556 0.002 0.000 0.315 14 H C 0.310 175.693 175.328 0.091 0.000 1.116 14 H CA -0.417 55.739 56.048 0.180 0.000 1.511 14 H CB 0.541 30.489 29.762 0.310 0.000 2.059 14 H HN 1.097 nan 8.280 nan 0.000 0.420 15 G N 3.416 112.261 108.800 0.074 0.000 2.559 15 G HA2 -0.420 3.541 3.960 0.002 0.000 0.282 15 G HA3 -0.420 3.541 3.960 0.002 0.000 0.282 15 G C 0.652 175.527 174.900 -0.043 0.000 1.177 15 G CA 0.772 45.879 45.100 0.012 0.000 0.960 15 G HN 0.695 nan 8.290 nan 0.000 0.540 16 K N 1.101 121.451 120.400 -0.084 0.000 2.335 16 K HA 0.280 4.601 4.320 0.002 0.000 0.195 16 K C 0.884 177.414 176.600 -0.116 0.000 1.058 16 K CA 0.793 57.034 56.287 -0.076 0.000 0.988 16 K CB 0.011 32.478 32.500 -0.055 0.000 0.880 16 K HN 0.533 nan 8.250 nan 0.000 0.513 17 K N 1.073 121.346 120.400 -0.212 0.000 2.419 17 K HA 0.061 4.382 4.320 0.002 0.000 0.282 17 K C -0.432 176.037 176.600 -0.217 0.000 1.056 17 K CA 0.122 56.258 56.287 -0.251 0.000 1.035 17 K CB 0.907 33.162 32.500 -0.408 0.000 0.921 17 K HN -0.112 nan 8.250 nan 0.000 0.472 18 S N 3.299 118.942 115.700 -0.095 0.000 2.640 18 S HA 0.107 4.579 4.470 0.002 0.000 0.320 18 S C -0.612 173.989 174.600 0.001 0.000 1.097 18 S CA -0.820 57.361 58.200 -0.032 0.000 1.092 18 S CB 0.655 63.845 63.200 -0.017 0.000 0.988 18 S HN 0.454 nan 8.310 nan 0.000 0.470 19 E N 2.552 122.774 120.200 0.037 0.000 2.366 19 E HA 0.078 4.429 4.350 0.002 0.000 0.266 19 E C -0.014 176.611 176.600 0.042 0.000 1.051 19 E CA -0.219 56.213 56.400 0.053 0.000 0.884 19 E CB 0.891 30.646 29.700 0.092 0.000 1.006 19 E HN 0.687 nan 8.360 nan 0.000 0.417 20 Q N 1.967 121.786 119.800 0.031 0.000 2.332 20 Q HA 0.236 4.577 4.340 0.002 0.000 0.263 20 Q C -0.681 175.334 176.000 0.026 0.000 0.979 20 Q CA -0.414 55.403 55.803 0.023 0.000 0.885 20 Q CB 0.926 29.673 28.738 0.015 0.000 1.218 20 Q HN 0.340 nan 8.270 nan 0.000 0.405 21 V N 0.669 120.597 119.914 0.023 0.000 2.864 21 V HA 0.692 4.813 4.120 0.002 0.000 0.314 21 V C -1.221 174.878 176.094 0.008 0.000 1.073 21 V CA -0.961 61.351 62.300 0.021 0.000 0.956 21 V CB 2.117 33.959 31.823 0.033 0.000 1.023 21 V HN 0.769 nan 8.190 nan 0.000 0.435 22 K N 1.910 122.309 120.400 -0.001 0.000 2.324 22 K HA 0.584 4.905 4.320 0.002 0.000 0.253 22 K C -1.315 175.279 176.600 -0.010 0.000 0.932 22 K CA -0.895 55.387 56.287 -0.009 0.000 0.799 22 K CB 2.337 34.825 32.500 -0.019 0.000 1.154 22 K HN 0.660 nan 8.250 nan 0.000 0.425 23 K N 3.118 123.513 120.400 -0.008 0.000 2.262 23 K HA 0.359 4.680 4.320 0.002 0.000 0.282 23 K C 0.047 176.638 176.600 -0.016 0.000 1.066 23 K CA -0.258 56.025 56.287 -0.008 0.000 0.901 23 K CB 0.340 32.839 32.500 -0.002 0.000 1.089 23 K HN 0.525 nan 8.250 nan 0.000 0.476 24 I N -1.742 118.814 120.570 -0.022 0.000 2.693 24 I HA 0.562 4.733 4.170 0.002 0.000 0.303 24 I C -0.554 175.550 176.117 -0.022 0.000 1.025 24 I CA -0.650 60.633 61.300 -0.028 0.000 1.086 24 I CB 2.451 40.424 38.000 -0.045 0.000 1.268 24 I HN 0.214 nan 8.210 nan 0.000 0.440 25 T N 4.090 118.632 114.554 -0.021 0.000 2.795 25 T HA 0.525 4.877 4.350 0.002 0.000 0.282 25 T C -0.364 174.325 174.700 -0.018 0.000 0.980 25 T CA -0.375 61.716 62.100 -0.015 0.000 1.012 25 T CB 1.550 70.411 68.868 -0.011 0.000 0.936 25 T HN 0.411 nan 8.240 nan 0.000 0.457 26 V N 3.261 123.167 119.914 -0.015 0.000 2.448 26 V HA 0.373 4.495 4.120 0.002 0.000 0.295 26 V C 0.150 176.240 176.094 -0.007 0.000 1.025 26 V CA -0.733 61.558 62.300 -0.015 0.000 0.859 26 V CB 2.084 33.897 31.823 -0.016 0.000 0.988 26 V HN 0.938 nan 8.190 nan 0.000 0.431 27 S N 5.636 121.332 115.700 -0.007 0.000 2.499 27 S HA 0.618 5.089 4.470 0.002 0.000 0.275 27 S C -0.351 174.250 174.600 0.001 0.000 1.257 27 S CA -0.135 58.064 58.200 -0.002 0.000 1.050 27 S CB 0.460 63.658 63.200 -0.002 0.000 0.937 27 S HN 0.636 nan 8.310 nan 0.000 0.490 28 I N 4.694 125.266 120.570 0.004 0.000 2.534 28 I HA 0.461 4.632 4.170 0.002 0.000 0.288 28 I C -2.622 173.499 176.117 0.008 0.000 1.077 28 I CA -2.543 58.761 61.300 0.007 0.000 1.051 28 I CB 1.912 39.917 38.000 0.009 0.000 1.234 28 I HN 0.397 nan 8.210 nan 0.000 0.425 29 P HA 0.058 nan 4.420 nan 0.000 0.268 29 P C 0.727 178.032 177.300 0.009 0.000 1.208 29 P CA -0.501 62.604 63.100 0.009 0.000 0.777 29 P CB 0.584 32.289 31.700 0.010 0.000 0.875 30 L N 1.855 123.083 121.223 0.007 0.000 2.042 30 L HA -0.175 4.167 4.340 0.002 0.000 0.210 30 L C 2.028 178.902 176.870 0.008 0.000 1.076 30 L CA 2.021 56.865 54.840 0.007 0.000 0.749 30 L CB -1.079 40.984 42.059 0.006 0.000 0.893 30 L HN 0.543 nan 8.230 nan 0.000 0.432 31 K N -0.717 119.688 120.400 0.008 0.000 2.103 31 K HA -0.144 4.177 4.320 0.002 0.000 0.207 31 K C 2.014 178.620 176.600 0.010 0.000 1.048 31 K CA 1.119 57.411 56.287 0.008 0.000 0.930 31 K CB 0.126 32.631 32.500 0.008 0.000 0.716 31 K HN 0.128 nan 8.250 nan 0.000 0.444 32 V N 0.975 120.896 119.914 0.012 0.000 2.453 32 V HA -0.194 3.927 4.120 0.002 0.000 0.247 32 V C 2.062 178.165 176.094 0.014 0.000 1.048 32 V CA 1.120 63.429 62.300 0.014 0.000 1.049 32 V CB -0.316 31.517 31.823 0.017 0.000 0.672 32 V HN 0.294 nan 8.190 nan 0.000 0.457 33 L N 0.613 121.843 121.223 0.013 0.000 2.083 33 L HA -0.132 4.209 4.340 0.002 0.000 0.209 33 L C 2.410 179.287 176.870 0.012 0.000 1.083 33 L CA 1.972 56.820 54.840 0.012 0.000 0.752 33 L CB -0.798 41.267 42.059 0.010 0.000 0.899 33 L HN 0.180 nan 8.230 nan 0.000 0.433 34 K N 0.195 120.601 120.400 0.010 0.000 2.097 34 K HA -0.148 4.173 4.320 0.002 0.000 0.206 34 K C 2.017 178.623 176.600 0.010 0.000 1.049 34 K CA 1.898 58.190 56.287 0.009 0.000 0.933 34 K CB -0.321 32.184 32.500 0.008 0.000 0.717 34 K HN 0.499 nan 8.250 nan 0.000 0.442 35 I N 0.967 121.544 120.570 0.011 0.000 2.353 35 I HA -0.253 3.918 4.170 0.002 0.000 0.248 35 I C 2.407 178.532 176.117 0.013 0.000 1.119 35 I CA 0.381 61.687 61.300 0.011 0.000 1.417 35 I CB -0.231 37.775 38.000 0.011 0.000 1.078 35 I HN 0.097 nan 8.210 nan 0.000 0.421 36 L N 0.633 121.865 121.223 0.016 0.000 2.027 36 L HA -0.163 4.178 4.340 0.002 0.000 0.206 36 L C 2.438 179.320 176.870 0.019 0.000 1.074 36 L CA 2.135 56.987 54.840 0.020 0.000 0.745 36 L CB -0.891 41.182 42.059 0.022 0.000 0.898 36 L HN 0.101 nan 8.230 nan 0.000 0.433 37 T N -0.548 114.015 114.554 0.016 0.000 2.788 37 T HA -0.145 4.206 4.350 0.002 0.000 0.268 37 T C 1.444 176.151 174.700 0.012 0.000 1.044 37 T CA 1.473 63.581 62.100 0.014 0.000 1.139 37 T CB -0.350 68.525 68.868 0.011 0.000 0.867 37 T HN 0.372 nan 8.240 nan 0.000 0.454 38 D N 0.669 121.075 120.400 0.011 0.000 2.117 38 D HA -0.058 4.583 4.640 0.002 0.000 0.198 38 D C 2.217 178.523 176.300 0.010 0.000 0.982 38 D CA 0.902 54.907 54.000 0.009 0.000 0.828 38 D CB -0.240 40.564 40.800 0.007 0.000 0.967 38 D HN 0.360 nan 8.370 nan 0.000 0.464 39 E N 0.638 120.846 120.200 0.012 0.000 2.152 39 E HA -0.099 4.252 4.350 0.002 0.000 0.192 39 E C 1.937 178.548 176.600 0.018 0.000 0.983 39 E CA 0.711 57.119 56.400 0.013 0.000 0.818 39 E CB 0.040 29.749 29.700 0.014 0.000 0.758 39 E HN -0.006 nan 8.360 nan 0.000 0.467 40 R N 0.052 120.564 120.500 0.021 0.000 2.075 40 R HA -0.095 4.246 4.340 0.002 0.000 0.232 40 R C 2.083 178.393 176.300 0.017 0.000 1.126 40 R CA 1.966 58.081 56.100 0.024 0.000 0.963 40 R CB -0.731 29.585 30.300 0.026 0.000 0.858 40 R HN 0.425 nan 8.270 nan 0.000 0.435 41 T N -2.093 112.468 114.554 0.012 0.000 3.023 41 T HA -0.024 4.327 4.350 0.002 0.000 0.266 41 T C 1.981 176.685 174.700 0.006 0.000 1.093 41 T CA 0.626 62.730 62.100 0.008 0.000 1.129 41 T CB -0.165 68.707 68.868 0.006 0.000 0.899 41 T HN 0.241 nan 8.240 nan 0.000 0.491 42 R N 0.793 121.297 120.500 0.007 0.000 2.090 42 R HA 0.098 4.439 4.340 0.002 0.000 0.228 42 R C 2.700 179.003 176.300 0.005 0.000 1.110 42 R CA 0.669 56.773 56.100 0.005 0.000 0.973 42 R CB -0.051 30.252 30.300 0.005 0.000 0.869 42 R HN 0.369 nan 8.270 nan 0.000 0.440 43 R N 0.122 120.628 120.500 0.009 0.000 2.062 43 R HA -0.042 4.299 4.340 0.002 0.000 0.229 43 R C 2.336 178.635 176.300 -0.001 0.000 1.128 43 R CA 0.874 56.979 56.100 0.009 0.000 0.960 43 R CB -0.141 30.172 30.300 0.021 0.000 0.855 43 R HN 0.007 nan 8.270 nan 0.000 0.432 44 K N 0.763 121.163 120.400 -0.000 0.000 1.991 44 K HA -0.131 4.191 4.320 0.002 0.000 0.212 44 K C 2.086 178.682 176.600 -0.008 0.000 1.049 44 K CA 1.870 58.154 56.287 -0.006 0.000 0.932 44 K CB -0.561 31.938 32.500 -0.002 0.000 0.717 44 K HN 0.202 nan 8.250 nan 0.000 0.441 45 V N -0.487 119.424 119.914 -0.004 0.000 3.078 45 V HA -0.078 4.044 4.120 0.002 0.000 0.265 45 V C 1.081 177.171 176.094 -0.006 0.000 1.122 45 V CA 1.602 63.900 62.300 -0.004 0.000 1.141 45 V CB -0.458 31.363 31.823 -0.002 0.000 0.735 45 V HN 0.208 nan 8.190 nan 0.000 0.498 46 N N 0.961 119.657 118.700 -0.006 0.000 2.214 46 N HA 0.095 4.836 4.740 0.002 0.000 0.214 46 N C 0.374 175.877 175.510 -0.010 0.000 1.132 46 N CA 0.527 53.573 53.050 -0.006 0.000 0.856 46 N CB 0.069 38.554 38.487 -0.004 0.000 1.020 46 N HN 0.620 nan 8.380 nan 0.000 0.509 47 N N 0.781 119.472 118.700 -0.015 0.000 2.735 47 N HA -0.157 4.584 4.740 0.002 0.000 0.248 47 N C -1.109 174.383 175.510 -0.030 0.000 1.083 47 N CA 0.442 53.479 53.050 -0.023 0.000 0.703 47 N CB -1.292 37.184 38.487 -0.020 0.000 1.005 47 N HN 0.315 nan 8.380 nan 0.000 0.550 48 L N 0.264 121.471 121.223 -0.027 0.000 2.357 48 L HA 0.419 4.761 4.340 0.002 0.000 0.273 48 L C 1.367 178.196 176.870 -0.068 0.000 1.080 48 L CA -0.804 54.018 54.840 -0.031 0.000 0.803 48 L CB 1.090 43.146 42.059 -0.005 0.000 1.174 48 L HN 0.098 nan 8.230 nan 0.000 0.443 49 R N 0.912 121.340 120.500 -0.119 0.000 2.801 49 R HA 0.107 4.448 4.340 0.002 0.000 0.273 49 R C -0.122 176.023 176.300 -0.259 0.000 1.080 49 R CA -0.486 55.427 56.100 -0.311 0.000 1.197 49 R CB 0.104 30.083 30.300 -0.536 0.000 1.109 49 R HN 0.644 nan 8.270 nan 0.000 0.535 50 H N -1.928 117.067 119.070 -0.124 0.000 2.770 50 H HA -0.154 4.403 4.556 0.002 0.000 0.309 50 H C -0.532 174.779 175.328 -0.027 0.000 1.206 50 H CA 0.651 56.626 56.048 -0.122 0.000 1.147 50 H CB -1.657 27.986 29.762 -0.197 0.000 1.422 50 H HN 0.699 nan 8.280 nan 0.000 0.420 51 A N 1.349 124.184 122.820 0.025 0.000 3.168 51 A HA 0.439 4.760 4.320 0.002 0.000 0.260 51 A C 1.050 178.657 177.584 0.039 0.000 1.598 51 A CA 0.510 52.567 52.037 0.033 0.000 1.285 51 A CB -0.058 18.944 19.000 0.003 0.000 1.149 51 A HN 0.495 nan 8.150 nan 0.000 0.630 52 T N -3.509 111.085 114.554 0.066 0.000 2.896 52 T HA 0.355 4.707 4.350 0.002 0.000 0.297 52 T C 0.578 175.318 174.700 0.066 0.000 1.108 52 T CA -0.782 61.353 62.100 0.058 0.000 1.004 52 T CB 1.065 69.970 68.868 0.062 0.000 1.159 52 T HN 0.083 nan 8.240 nan 0.000 0.499 53 N N 1.162 119.892 118.700 0.051 0.000 2.104 53 N HA -0.093 4.648 4.740 0.002 0.000 0.190 53 N C 2.070 177.614 175.510 0.057 0.000 1.024 53 N CA 1.637 54.715 53.050 0.047 0.000 0.853 53 N CB -0.779 37.728 38.487 0.033 0.000 1.008 53 N HN 0.658 nan 8.380 nan 0.000 0.424 54 S N 1.231 116.967 115.700 0.061 0.000 2.353 54 S HA -0.141 4.331 4.470 0.002 0.000 0.222 54 S C 1.795 176.454 174.600 0.099 0.000 1.035 54 S CA 1.196 59.437 58.200 0.068 0.000 1.025 54 S CB -0.301 62.941 63.200 0.069 0.000 0.902 54 S HN 0.460 nan 8.310 nan 0.000 0.440 55 E N 0.811 121.097 120.200 0.144 0.000 2.106 55 E HA -0.036 4.315 4.350 0.002 0.000 0.192 55 E C 2.055 178.759 176.600 0.174 0.000 0.984 55 E CA 0.725 57.261 56.400 0.226 0.000 0.806 55 E CB -0.258 29.630 29.700 0.312 0.000 0.750 55 E HN 0.397 nan 8.360 nan 0.000 0.458 56 L N 0.527 121.825 121.223 0.125 0.000 2.056 56 L HA -0.169 4.172 4.340 0.002 0.000 0.207 56 L C 2.359 179.271 176.870 0.070 0.000 1.078 56 L CA 0.838 55.730 54.840 0.088 0.000 0.749 56 L CB -0.236 41.864 42.059 0.067 0.000 0.901 56 L HN 0.175 nan 8.230 nan 0.000 0.433 57 L N -1.410 119.855 121.223 0.070 0.000 2.141 57 L HA -0.215 4.126 4.340 0.002 0.000 0.209 57 L C 2.577 179.503 176.870 0.093 0.000 1.094 57 L CA 0.805 55.688 54.840 0.071 0.000 0.763 57 L CB -0.467 41.622 42.059 0.049 0.000 0.908 57 L HN 0.410 nan 8.230 nan 0.000 0.437 58 C N -0.305 119.037 119.300 0.070 0.000 2.475 58 C HA -0.083 4.378 4.460 0.002 0.000 0.279 58 C C 2.603 177.609 174.990 0.025 0.000 1.322 58 C CA 0.274 59.328 59.018 0.060 0.000 1.734 58 C CB -0.515 27.232 27.740 0.010 0.000 2.005 58 C HN 0.501 nan 8.230 nan 0.000 0.495 59 E N 1.249 121.436 120.200 -0.023 0.000 2.051 59 E HA -0.176 4.175 4.350 0.002 0.000 0.192 59 E C 2.364 178.956 176.600 -0.014 0.000 0.991 59 E CA 1.441 57.795 56.400 -0.077 0.000 0.799 59 E CB -0.251 29.422 29.700 -0.045 0.000 0.748 59 E HN 0.652 nan 8.360 nan 0.000 0.449 60 A N 0.952 123.796 122.820 0.039 0.000 1.877 60 A HA -0.199 4.122 4.320 0.002 0.000 0.216 60 A C 2.004 179.648 177.584 0.100 0.000 1.186 60 A CA 1.205 53.286 52.037 0.072 0.000 0.620 60 A CB -0.763 18.284 19.000 0.077 0.000 0.822 60 A HN 0.337 nan 8.150 nan 0.000 0.443 61 F N 0.138 120.096 119.950 0.013 0.000 2.102 61 F HA -0.156 4.372 4.527 0.001 0.000 0.298 61 F C 1.848 177.668 175.800 0.035 0.000 1.105 61 F CA 1.536 59.546 58.000 0.016 0.000 1.239 61 F CB -0.306 38.684 39.000 -0.018 0.000 0.991 61 F HN 0.146 nan 8.300 nan 0.000 0.474 62 L N 0.270 121.438 121.223 -0.091 0.000 2.046 62 L HA -0.226 4.115 4.340 0.002 0.000 0.208 62 L C 2.497 179.260 176.870 -0.178 0.000 1.077 62 L CA 2.267 57.015 54.840 -0.152 0.000 0.747 62 L CB -1.676 40.314 42.059 -0.115 0.000 0.896 62 L HN 0.352 nan 8.230 nan 0.000 0.432 63 H N -0.569 118.367 119.070 -0.224 0.000 2.319 63 H HA -0.114 4.443 4.556 0.001 0.000 0.299 63 H C 2.027 177.232 175.328 -0.204 0.000 1.092 63 H CA 1.901 57.812 56.048 -0.229 0.000 1.302 63 H CB 0.071 29.725 29.762 -0.179 0.000 1.373 63 H HN 0.283 nan 8.280 nan 0.000 0.497 64 A N -0.414 122.255 122.820 -0.251 0.000 1.898 64 A HA -0.097 4.224 4.320 0.002 0.000 0.216 64 A C 2.320 179.734 177.584 -0.282 0.000 1.181 64 A CA 1.409 53.276 52.037 -0.283 0.000 0.620 64 A CB -1.019 17.898 19.000 -0.139 0.000 0.819 64 A HN 0.569 nan 8.150 nan 0.000 0.442 65 F N 0.937 120.573 119.950 -0.523 0.000 2.317 65 F HA -0.015 4.513 4.527 0.001 0.000 0.293 65 F C 2.429 178.077 175.800 -0.254 0.000 1.085 65 F CA 2.075 59.815 58.000 -0.433 0.000 1.390 65 F CB 0.044 38.656 39.000 -0.646 0.000 1.077 65 F HN 0.283 nan 8.300 nan 0.000 0.517 66 T N -3.666 110.764 114.554 -0.208 0.000 2.990 66 T HA 0.350 4.702 4.350 0.002 0.000 0.250 66 T C 1.627 176.266 174.700 -0.102 0.000 1.041 66 T CA 0.560 62.577 62.100 -0.139 0.000 1.010 66 T CB 0.166 69.092 68.868 0.097 0.000 1.003 66 T HN 0.560 nan 8.240 nan 0.000 0.499 67 G N 1.384 110.025 108.800 -0.264 0.000 2.157 67 G HA2 -0.280 3.682 3.960 0.002 0.000 0.248 67 G HA3 -0.280 3.682 3.960 0.002 0.000 0.248 67 G C -0.124 174.517 174.900 -0.431 0.000 0.979 67 G CA 0.211 45.120 45.100 -0.318 0.000 0.650 67 G HN 0.927 nan 8.290 nan 0.000 0.529 68 Q N 0.942 120.355 119.800 -0.645 0.000 2.300 68 Q HA 0.369 4.710 4.340 0.002 0.000 0.280 68 Q C -2.077 173.591 176.000 -0.554 0.000 1.033 68 Q CA -1.151 53.945 55.803 -1.178 0.000 0.903 68 Q CB 0.586 28.861 28.738 -0.772 0.000 1.195 68 Q HN 0.247 nan 8.270 nan 0.000 0.386 69 P HA -0.055 nan 4.420 nan 0.000 0.266 69 P C -0.920 176.231 177.300 -0.248 0.000 1.195 69 P CA 0.366 63.285 63.100 -0.302 0.000 0.768 69 P CB 0.484 31.998 31.700 -0.311 0.000 0.838 70 L N 5.162 126.226 121.223 -0.264 0.000 2.418 70 L HA 0.378 4.719 4.340 0.002 0.000 0.265 70 L C -1.627 175.163 176.870 -0.133 0.000 1.143 70 L CA -1.938 52.762 54.840 -0.234 0.000 0.809 70 L CB 0.308 42.169 42.059 -0.330 0.000 1.124 70 L HN 0.277 nan 8.230 nan 0.000 0.456 71 P HA 0.106 nan 4.420 nan 0.000 0.275 71 P C -1.479 175.807 177.300 -0.023 0.000 1.227 71 P CA -0.452 62.637 63.100 -0.018 0.000 0.781 71 P CB 0.980 32.713 31.700 0.054 0.000 0.906 72 D N 1.345 121.733 120.400 -0.019 0.000 2.437 72 D HA 0.078 4.720 4.640 0.002 0.000 0.259 72 D C 0.457 176.759 176.300 0.003 0.000 1.118 72 D CA -0.390 53.600 54.000 -0.017 0.000 1.017 72 D CB 0.321 41.106 40.800 -0.025 0.000 1.120 72 D HN 0.061 nan 8.370 nan 0.000 0.541 73 D N 0.281 120.682 120.400 0.001 0.000 2.149 73 D HA -0.170 4.471 4.640 0.002 0.000 0.194 73 D C 1.897 178.203 176.300 0.010 0.000 1.001 73 D CA 2.487 56.492 54.000 0.008 0.000 0.849 73 D CB -0.652 40.149 40.800 0.002 0.000 0.939 73 D HN 0.584 nan 8.370 nan 0.000 0.449 74 A N 0.916 123.739 122.820 0.006 0.000 1.978 74 A HA -0.201 4.121 4.320 0.002 0.000 0.220 74 A C 1.738 179.331 177.584 0.014 0.000 1.170 74 A CA 1.722 53.763 52.037 0.007 0.000 0.636 74 A CB -0.329 18.672 19.000 0.002 0.000 0.810 74 A HN 0.080 nan 8.150 nan 0.000 0.448 75 D N -0.221 120.191 120.400 0.019 0.000 2.224 75 D HA -0.022 4.619 4.640 0.002 0.000 0.205 75 D C 1.544 177.879 176.300 0.059 0.000 0.965 75 D CA 0.780 54.800 54.000 0.034 0.000 0.852 75 D CB -0.119 40.700 40.800 0.032 0.000 0.947 75 D HN 0.487 nan 8.370 nan 0.000 0.494 76 L N 0.497 121.754 121.223 0.055 0.000 2.592 76 L HA 0.082 4.423 4.340 0.002 0.000 0.227 76 L C 0.769 177.648 176.870 0.014 0.000 1.127 76 L CA -0.148 54.729 54.840 0.062 0.000 0.884 76 L CB 0.109 42.210 42.059 0.070 0.000 1.065 76 L HN -0.226 nan 8.230 nan 0.000 0.457 77 R N 1.100 121.607 120.500 0.011 0.000 2.679 77 R HA 0.013 4.354 4.340 0.002 0.000 0.268 77 R C 0.971 177.264 176.300 -0.011 0.000 1.044 77 R CA 0.175 56.274 56.100 -0.002 0.000 1.105 77 R CB 0.453 30.755 30.300 0.002 0.000 0.989 77 R HN 0.134 nan 8.270 nan 0.000 0.447 78 K N 1.685 122.073 120.400 -0.021 0.000 2.243 78 K HA -0.092 4.229 4.320 0.002 0.000 0.201 78 K C 1.463 178.056 176.600 -0.012 0.000 1.051 78 K CA 1.029 57.300 56.287 -0.027 0.000 0.970 78 K CB 0.219 32.698 32.500 -0.035 0.000 0.755 78 K HN 0.438 nan 8.250 nan 0.000 0.465 79 E N 0.887 121.084 120.200 -0.005 0.000 2.153 79 E HA -0.111 4.240 4.350 0.002 0.000 0.194 79 E C 0.654 177.258 176.600 0.008 0.000 0.988 79 E CA 0.615 57.015 56.400 0.001 0.000 0.811 79 E CB 0.014 29.715 29.700 0.002 0.000 0.746 79 E HN 0.093 nan 8.360 nan 0.000 0.466 80 R N 1.380 121.886 120.500 0.011 0.000 2.537 80 R HA 0.088 4.429 4.340 0.002 0.000 0.280 80 R C -0.275 176.042 176.300 0.030 0.000 1.058 80 R CA 0.058 56.170 56.100 0.021 0.000 1.057 80 R CB 0.610 30.925 30.300 0.024 0.000 0.973 80 R HN 0.004 nan 8.270 nan 0.000 0.438 81 S N 3.202 118.926 115.700 0.039 0.000 2.481 81 S HA -0.076 4.395 4.470 0.002 0.000 0.282 81 S C -0.206 174.440 174.600 0.077 0.000 1.243 81 S CA -0.475 57.757 58.200 0.053 0.000 1.078 81 S CB 0.311 63.545 63.200 0.056 0.000 0.916 81 S HN 0.635 nan 8.310 nan 0.000 0.495 82 D N 4.315 124.769 120.400 0.090 0.000 2.668 82 D HA -0.033 4.609 4.640 0.002 0.000 0.285 82 D C 0.642 177.050 176.300 0.178 0.000 1.492 82 D CA 0.819 54.901 54.000 0.138 0.000 1.237 82 D CB -0.032 40.861 40.800 0.154 0.000 1.153 82 D HN 0.773 nan 8.370 nan 0.000 0.571 83 E N 1.898 122.178 120.200 0.133 0.000 2.493 83 E HA 0.450 4.801 4.350 0.002 0.000 0.243 83 E C 0.219 176.809 176.600 -0.017 0.000 0.875 83 E CA -1.157 55.305 56.400 0.104 0.000 0.872 83 E CB 0.420 30.172 29.700 0.087 0.000 1.476 83 E HN 0.128 nan 8.360 nan 0.000 0.394 84 I N 1.726 122.179 120.570 -0.195 0.000 2.752 84 I HA 0.048 4.219 4.170 0.002 0.000 0.287 84 I C -2.038 173.946 176.117 -0.223 0.000 1.188 84 I CA -1.500 59.504 61.300 -0.493 0.000 1.427 84 I CB -0.083 37.536 38.000 -0.636 0.000 1.365 84 I HN 0.228 nan 8.210 nan 0.000 0.585 85 P HA -0.029 nan 4.420 nan 0.000 0.265 85 P C 0.424 177.679 177.300 -0.075 0.000 1.193 85 P CA 0.001 63.054 63.100 -0.079 0.000 0.765 85 P CB 0.499 32.156 31.700 -0.071 0.000 0.823 86 E N 2.688 122.864 120.200 -0.041 0.000 2.097 86 E HA -0.243 4.109 4.350 0.002 0.000 0.196 86 E C 1.953 178.541 176.600 -0.020 0.000 1.000 86 E CA 2.061 58.445 56.400 -0.026 0.000 0.804 86 E CB -0.716 28.976 29.700 -0.014 0.000 0.740 86 E HN 0.516 nan 8.360 nan 0.000 0.454 87 A N 1.066 123.871 122.820 -0.026 0.000 1.933 87 A HA -0.069 4.252 4.320 0.002 0.000 0.218 87 A C 2.390 179.980 177.584 0.010 0.000 1.175 87 A CA 2.004 54.033 52.037 -0.014 0.000 0.628 87 A CB -0.472 18.510 19.000 -0.030 0.000 0.814 87 A HN 0.273 nan 8.150 nan 0.000 0.444 88 A N -0.233 122.576 122.820 -0.018 0.000 1.930 88 A HA -0.123 4.198 4.320 0.002 0.000 0.217 88 A C 2.103 179.772 177.584 0.142 0.000 1.175 88 A CA 1.708 53.781 52.037 0.060 0.000 0.627 88 A CB -0.375 18.576 19.000 -0.082 0.000 0.815 88 A HN 0.529 nan 8.150 nan 0.000 0.443 89 K N -0.668 119.744 120.400 0.020 0.000 2.057 89 K HA -0.183 4.138 4.320 0.002 0.000 0.207 89 K C 2.131 178.741 176.600 0.016 0.000 1.049 89 K CA 1.500 57.786 56.287 -0.002 0.000 0.931 89 K CB -0.096 32.391 32.500 -0.022 0.000 0.714 89 K HN 0.458 nan 8.250 nan 0.000 0.440 90 E N 1.507 121.722 120.200 0.024 0.000 2.038 90 E HA -0.161 4.190 4.350 0.002 0.000 0.195 90 E C 1.729 178.348 176.600 0.031 0.000 1.000 90 E CA 1.400 57.813 56.400 0.022 0.000 0.803 90 E CB -0.243 29.468 29.700 0.019 0.000 0.750 90 E HN 0.239 nan 8.360 nan 0.000 0.448 91 I N -0.094 120.523 120.570 0.079 0.000 2.208 91 I HA -0.312 3.859 4.170 0.002 0.000 0.245 91 I C 2.535 178.651 176.117 -0.002 0.000 1.097 91 I CA 1.262 62.618 61.300 0.093 0.000 1.363 91 I CB -0.302 37.853 38.000 0.258 0.000 1.051 91 I HN 0.213 nan 8.210 nan 0.000 0.413 92 M N -0.258 119.327 119.600 -0.026 0.000 2.117 92 M HA -0.192 4.289 4.480 0.002 0.000 0.262 92 M C 2.454 178.684 176.300 -0.116 0.000 1.065 92 M CA 1.794 56.987 55.300 -0.178 0.000 1.114 92 M CB -0.367 32.108 32.600 -0.208 0.000 1.361 92 M HN 0.090 nan 8.290 nan 0.000 0.408 93 R N 0.151 120.618 120.500 -0.055 0.000 2.092 93 R HA -0.121 4.220 4.340 0.002 0.000 0.231 93 R C 1.872 178.152 176.300 -0.034 0.000 1.119 93 R CA 1.275 57.355 56.100 -0.034 0.000 0.970 93 R CB -0.293 29.999 30.300 -0.013 0.000 0.864 93 R HN 0.512 nan 8.270 nan 0.000 0.440 94 E N 0.096 120.277 120.200 -0.032 0.000 2.268 94 E HA -0.114 4.237 4.350 0.002 0.000 0.195 94 E C 1.316 177.889 176.600 -0.046 0.000 0.995 94 E CA 0.817 57.200 56.400 -0.028 0.000 0.836 94 E CB 0.099 29.790 29.700 -0.016 0.000 0.763 94 E HN 0.322 nan 8.360 nan 0.000 0.491 95 M N -0.542 119.012 119.600 -0.077 0.000 2.493 95 M HA 0.182 4.663 4.480 0.002 0.000 0.244 95 M C 0.911 177.158 176.300 -0.088 0.000 1.182 95 M CA 0.234 55.474 55.300 -0.101 0.000 0.981 95 M CB 0.955 33.452 32.600 -0.172 0.000 1.551 95 M HN 0.248 nan 8.290 nan 0.000 0.476 96 G N 1.702 110.466 108.800 -0.060 0.000 2.184 96 G HA2 -0.257 3.704 3.960 0.002 0.000 0.264 96 G HA3 -0.257 3.704 3.960 0.002 0.000 0.264 96 G C 0.099 174.980 174.900 -0.031 0.000 0.975 96 G CA -0.114 44.964 45.100 -0.037 0.000 0.642 96 G HN 0.505 nan 8.290 nan 0.000 0.536 97 I N 1.104 121.634 120.570 -0.067 0.000 2.315 97 I HA 0.190 4.361 4.170 0.002 0.000 0.291 97 I C 0.581 176.689 176.117 -0.016 0.000 1.006 97 I CA -0.507 60.761 61.300 -0.053 0.000 1.265 97 I CB 1.314 39.192 38.000 -0.203 0.000 1.387 97 I HN 0.203 nan 8.210 nan 0.000 0.475 98 N N 8.726 127.462 118.700 0.060 0.000 2.405 98 N HA 0.152 4.894 4.740 0.002 0.000 0.260 98 N C -1.445 174.140 175.510 0.124 0.000 1.152 98 N CA -1.430 51.666 53.050 0.076 0.000 0.948 98 N CB 1.057 39.597 38.487 0.088 0.000 1.111 98 N HN 0.398 nan 8.380 nan 0.000 0.485 99 P HA -0.131 nan 4.420 nan 0.000 0.223 99 P C 0.284 177.689 177.300 0.175 0.000 1.151 99 P CA 1.060 64.222 63.100 0.103 0.000 0.787 99 P CB 0.367 32.078 31.700 0.018 0.000 0.788 100 E N 0.014 120.291 120.200 0.130 0.000 2.268 100 E HA -0.067 4.284 4.350 0.002 0.000 0.195 100 E C 1.591 178.273 176.600 0.136 0.000 0.995 100 E CA 1.542 58.014 56.400 0.120 0.000 0.836 100 E CB -0.791 28.956 29.700 0.078 0.000 0.763 100 E HN 0.447 nan 8.360 nan 0.000 0.491 101 T N -3.675 110.979 114.554 0.167 0.000 3.145 101 T HA 0.042 4.393 4.350 0.002 0.000 0.281 101 T C 0.151 174.957 174.700 0.178 0.000 1.003 101 T CA -0.632 61.549 62.100 0.135 0.000 0.901 101 T CB -0.304 68.621 68.868 0.095 0.000 1.112 101 T HN 0.148 nan 8.240 nan 0.000 0.535 102 W N 2.962 124.319 121.300 0.095 0.000 2.356 102 W HA 0.355 5.016 4.660 0.002 0.000 0.311 102 W C -0.982 175.655 176.519 0.198 0.000 1.328 102 W CA -0.186 57.247 57.345 0.146 0.000 1.251 102 W CB 0.473 30.038 29.460 0.175 0.000 1.280 102 W HN 0.303 nan 8.180 nan 0.000 0.524 103 E N 6.089 125.964 120.200 -0.541 0.000 2.166 103 E HA 0.226 4.577 4.350 0.002 0.000 0.275 103 E C -1.017 175.380 176.600 -0.338 0.000 0.941 103 E CA -0.529 55.651 56.400 -0.366 0.000 0.784 103 E CB 1.671 31.202 29.700 -0.281 0.000 1.115 103 E HN 0.414 nan 8.360 nan 0.000 0.399 104 Y N 0.000 120.268 120.300 -0.053 0.000 2.660 104 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 104 Y CA 0.000 58.149 58.100 0.082 0.000 1.940 104 Y CB 0.000 38.633 38.460 0.288 0.000 1.050 104 Y HN 0.000 nan 8.280 nan 0.000 0.758