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 1npo_1_C DATA FIRST_RESID 7 DATA SEQUENCE LRQcLPcGPG GAGRcFGPSI ccGDELGcFV GTAEALRcQE ENYLPSPcQS DATA SEQUENCE GQKPcGSGGR cAAAGIccND EScVTEPEc 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.848 176.870 -0.037 0.000 1.165 7 L CA 0.000 54.821 54.840 -0.032 0.000 0.813 7 L CB 0.000 42.037 42.059 -0.037 0.000 0.961 8 R N 2.209 122.685 120.500 -0.040 0.000 2.573 8 R HA 0.701 5.042 4.340 0.001 0.000 0.272 8 R C -0.659 175.604 176.300 -0.062 0.000 1.009 8 R CA -0.964 55.112 56.100 -0.041 0.000 1.059 8 R CB 0.752 31.034 30.300 -0.031 0.000 1.112 8 R HN 0.393 nan 8.270 nan 0.000 0.517 9 Q N 1.086 120.849 119.800 -0.063 0.000 2.300 9 Q HA 0.058 4.398 4.340 0.001 0.000 0.280 9 Q C 0.136 176.091 176.000 -0.076 0.000 1.033 9 Q CA 0.015 55.764 55.803 -0.091 0.000 0.903 9 Q CB 0.726 29.425 28.738 -0.065 0.000 1.195 9 Q HN 0.613 nan 8.270 nan 0.000 0.386 10 c N 1.491 120.028 118.600 -0.105 0.000 2.779 10 c HA 0.048 4.619 4.570 0.001 0.000 0.334 10 c C 0.809 174.881 174.090 -0.029 0.000 1.406 10 c CA -0.891 55.398 56.329 -0.067 0.000 2.281 10 c CB -0.307 42.153 42.510 -0.082 0.000 2.437 10 c HN 0.642 nan 8.230 nan 0.000 0.748 11 L N 4.006 125.224 121.223 -0.008 0.000 2.678 11 L HA 0.051 4.391 4.340 0.001 0.000 0.285 11 L C -1.341 175.543 176.870 0.023 0.000 1.233 11 L CA -0.588 54.258 54.840 0.011 0.000 0.920 11 L CB -0.919 41.152 42.059 0.020 0.000 1.176 11 L HN 0.526 nan 8.230 nan 0.000 0.495 12 P HA 0.195 nan 4.420 nan 0.000 0.270 12 P C -0.702 176.622 177.300 0.040 0.000 1.223 12 P CA -0.373 62.752 63.100 0.042 0.000 0.785 12 P CB 0.976 32.695 31.700 0.033 0.000 0.923 13 c N -2.357 116.273 118.600 0.050 0.000 3.306 13 c HA 0.891 5.462 4.570 0.001 0.000 0.335 13 c C 0.352 174.453 174.090 0.018 0.000 1.382 13 c CA 0.209 56.556 56.329 0.030 0.000 1.254 13 c CB 0.856 43.396 42.510 0.050 0.000 1.555 13 c HN 1.025 nan 8.230 nan 0.000 0.463 14 G N 0.678 109.444 108.800 -0.057 0.000 2.782 14 G HA2 0.128 4.088 3.960 0.001 0.000 0.228 14 G HA3 0.128 4.088 3.960 0.001 0.000 0.228 14 G C -2.781 172.080 174.900 -0.064 0.000 1.372 14 G CA -0.424 44.596 45.100 -0.134 0.000 0.862 14 G HN 1.012 nan 8.290 nan 0.000 0.547 15 P HA 0.121 nan 4.420 nan 0.000 0.200 15 P C 1.070 178.382 177.300 0.020 0.000 0.924 15 P CA 2.690 65.795 63.100 0.008 0.000 1.021 15 P CB -0.749 31.003 31.700 0.087 0.000 1.047 16 G N 3.332 112.134 108.800 0.003 0.000 2.390 16 G HA2 -0.122 3.839 3.960 0.001 0.000 0.299 16 G HA3 -0.122 3.839 3.960 0.001 0.000 0.299 16 G C 0.997 175.907 174.900 0.017 0.000 1.002 16 G CA 0.599 45.705 45.100 0.009 0.000 0.979 16 G HN 0.994 nan 8.290 nan 0.000 0.513 17 G N -1.518 107.290 108.800 0.014 0.000 2.269 17 G HA2 0.033 3.994 3.960 0.001 0.000 0.277 17 G HA3 0.033 3.994 3.960 0.001 0.000 0.277 17 G C 1.180 176.104 174.900 0.040 0.000 1.008 17 G CA 1.415 46.529 45.100 0.023 0.000 0.774 17 G HN 2.228 nan 8.290 nan 0.000 0.511 18 A N -0.653 122.197 122.820 0.050 0.000 2.337 18 A HA 0.659 4.980 4.320 0.001 0.000 0.227 18 A C 1.377 179.013 177.584 0.085 0.000 1.259 18 A CA 1.369 53.442 52.037 0.060 0.000 0.870 18 A CB 0.075 19.108 19.000 0.055 0.000 0.927 18 A HN 1.624 nan 8.150 nan 0.000 0.497 19 G N -0.934 107.928 108.800 0.103 0.000 2.816 19 G HA2 0.620 4.581 3.960 0.001 0.000 0.288 19 G HA3 0.620 4.581 3.960 0.001 0.000 0.288 19 G C -0.896 174.094 174.900 0.151 0.000 1.334 19 G CA -0.679 44.506 45.100 0.143 0.000 0.978 19 G HN 0.072 nan 8.290 nan 0.000 0.493 20 R N -1.105 119.533 120.500 0.231 0.000 2.686 20 R HA 0.373 4.713 4.340 0.001 0.000 0.283 20 R C -0.998 175.489 176.300 0.311 0.000 0.978 20 R CA -0.490 55.738 56.100 0.214 0.000 0.897 20 R CB 1.484 31.889 30.300 0.176 0.000 1.192 20 R HN 0.576 nan 8.270 nan 0.000 0.457 21 c N 2.931 121.627 118.600 0.159 0.000 2.648 21 c HA 0.192 4.763 4.570 0.001 0.000 0.419 21 c C 1.245 175.414 174.090 0.131 0.000 1.352 21 c CA -0.089 56.346 56.329 0.177 0.000 1.816 21 c CB -1.035 41.522 42.510 0.078 0.000 2.598 21 c HN 0.659 nan 8.230 nan 0.000 0.598 22 F N 1.552 121.520 119.950 0.031 0.000 2.661 22 F HA 0.434 4.961 4.527 0.001 0.000 0.306 22 F C 1.343 177.153 175.800 0.017 0.000 1.094 22 F CA 0.575 58.588 58.000 0.021 0.000 1.254 22 F CB -0.098 38.916 39.000 0.022 0.000 1.040 22 F HN 0.862 nan 8.300 nan 0.000 0.562 23 G N -0.793 108.101 108.800 0.155 0.000 2.313 23 G HA2 0.187 4.148 3.960 0.001 0.000 0.296 23 G HA3 0.187 4.148 3.960 0.001 0.000 0.296 23 G C -2.450 172.495 174.900 0.074 0.000 1.356 23 G CA -0.761 44.392 45.100 0.088 0.000 0.833 23 G HN -0.289 nan 8.290 nan 0.000 0.552 24 P HA 0.025 nan 4.420 nan 0.000 0.218 24 P C 0.995 178.328 177.300 0.055 0.000 1.146 24 P CA 1.756 64.880 63.100 0.041 0.000 0.813 24 P CB 0.259 31.975 31.700 0.026 0.000 0.778 25 S N -1.287 114.452 115.700 0.065 0.000 2.901 25 S HA 0.357 4.827 4.470 0.001 0.000 0.248 25 S C -0.018 174.635 174.600 0.089 0.000 1.021 25 S CA -0.248 57.992 58.200 0.068 0.000 1.090 25 S CB 0.043 63.276 63.200 0.054 0.000 1.039 25 S HN -0.008 nan 8.310 nan 0.000 0.514 26 I N 1.482 122.121 120.570 0.115 0.000 2.560 26 I HA 0.287 4.458 4.170 0.001 0.000 0.283 26 I C -1.046 175.184 176.117 0.188 0.000 1.115 26 I CA -0.422 60.958 61.300 0.134 0.000 1.066 26 I CB 1.730 39.804 38.000 0.123 0.000 1.221 26 I HN 0.258 nan 8.210 nan 0.000 0.450 27 c N 7.385 126.107 118.600 0.204 0.000 2.335 27 c HA 0.726 5.297 4.570 0.001 0.000 0.318 27 c C 0.135 174.367 174.090 0.236 0.000 1.150 27 c CA -0.241 56.239 56.329 0.250 0.000 1.466 27 c CB -0.825 41.819 42.510 0.224 0.000 2.024 27 c HN 0.895 nan 8.230 nan 0.000 0.429 28 c N 3.334 121.996 118.600 0.105 0.000 2.505 28 c HA 1.048 5.619 4.570 0.001 0.000 0.358 28 c C 0.599 174.707 174.090 0.030 0.000 1.226 28 c CA -0.046 56.225 56.329 -0.097 0.000 1.900 28 c CB 1.306 43.483 42.510 -0.555 0.000 2.306 28 c HN 1.184 nan 8.230 nan 0.000 0.512 29 G N 0.528 109.313 108.800 -0.024 0.000 2.691 29 G HA2 0.395 4.356 3.960 0.001 0.000 0.298 29 G HA3 0.395 4.356 3.960 0.001 0.000 0.298 29 G C -0.424 174.475 174.900 -0.002 0.000 1.471 29 G CA -0.203 44.922 45.100 0.041 0.000 0.912 29 G HN 0.571 nan 8.290 nan 0.000 0.553 30 D N 0.446 120.857 120.400 0.018 0.000 2.116 30 D HA -0.097 4.543 4.640 0.001 0.000 0.193 30 D C 1.656 177.951 176.300 -0.007 0.000 0.998 30 D CA 1.288 55.289 54.000 0.001 0.000 0.836 30 D CB 0.359 41.169 40.800 0.018 0.000 0.951 30 D HN 0.675 nan 8.370 nan 0.000 0.449 31 E N -0.557 119.649 120.200 0.010 0.000 2.311 31 E HA 0.149 4.500 4.350 0.001 0.000 0.198 31 E C 0.572 177.179 176.600 0.011 0.000 1.115 31 E CA -0.033 56.373 56.400 0.009 0.000 1.140 31 E CB 0.691 30.403 29.700 0.021 0.000 1.204 31 E HN 0.158 nan 8.360 nan 0.000 0.446 32 L N -1.241 119.974 121.223 -0.014 0.000 3.174 32 L HA 0.197 4.538 4.340 0.001 0.000 0.313 32 L C 0.890 177.658 176.870 -0.170 0.000 1.021 32 L CA 0.901 55.730 54.840 -0.018 0.000 1.269 32 L CB 0.657 42.771 42.059 0.092 0.000 2.173 32 L HN 0.304 nan 8.230 nan 0.000 0.591 33 G N -0.468 108.230 108.800 -0.169 0.000 2.593 33 G HA2 -0.251 3.710 3.960 0.001 0.000 0.237 33 G HA3 -0.251 3.710 3.960 0.001 0.000 0.237 33 G C -0.380 174.314 174.900 -0.342 0.000 1.312 33 G CA -0.320 44.629 45.100 -0.253 0.000 0.896 33 G HN 0.286 nan 8.290 nan 0.000 0.574 34 c N -0.556 117.803 118.600 -0.402 0.000 2.417 34 c HA 0.727 5.298 4.570 0.001 0.000 0.324 34 c C -0.315 173.508 174.090 -0.444 0.000 1.240 34 c CA -0.464 55.666 56.329 -0.331 0.000 1.632 34 c CB 0.495 42.867 42.510 -0.231 0.000 2.241 34 c HN 0.498 nan 8.230 nan 0.000 0.499 35 F N 2.261 122.187 119.950 -0.039 0.000 2.308 35 F HA 0.360 4.888 4.527 0.001 0.000 0.370 35 F C 0.288 176.081 175.800 -0.011 0.000 1.100 35 F CA -0.592 57.398 58.000 -0.018 0.000 1.108 35 F CB 0.802 39.799 39.000 -0.004 0.000 1.293 35 F HN 0.222 nan 8.300 nan 0.000 0.478 36 V N 3.326 123.307 119.914 0.113 0.000 2.222 36 V HA 0.483 4.603 4.120 0.001 0.000 0.253 36 V C 0.761 176.905 176.094 0.084 0.000 1.210 36 V CA -0.150 62.197 62.300 0.077 0.000 1.079 36 V CB 0.018 31.859 31.823 0.030 0.000 1.265 36 V HN 1.054 nan 8.190 nan 0.000 0.494 37 G N 2.812 111.669 108.800 0.096 0.000 2.226 37 G HA2 -0.165 3.796 3.960 0.001 0.000 0.176 37 G HA3 -0.165 3.796 3.960 0.001 0.000 0.176 37 G C 0.080 175.020 174.900 0.066 0.000 1.042 37 G CA 0.011 45.151 45.100 0.067 0.000 0.732 37 G HN 0.931 nan 8.290 nan 0.000 0.494 38 T N -3.731 110.871 114.554 0.081 0.000 2.841 38 T HA 0.830 5.181 4.350 0.001 0.000 0.276 38 T C 1.697 176.392 174.700 -0.008 0.000 1.003 38 T CA 0.325 62.458 62.100 0.054 0.000 0.995 38 T CB 1.560 70.496 68.868 0.114 0.000 1.260 38 T HN 1.323 nan 8.240 nan 0.000 0.581 39 A N -0.055 122.739 122.820 -0.042 0.000 2.015 39 A HA 0.020 4.340 4.320 0.001 0.000 0.219 39 A C 2.057 179.561 177.584 -0.134 0.000 1.163 39 A CA 1.535 53.531 52.037 -0.068 0.000 0.646 39 A CB -1.157 17.806 19.000 -0.061 0.000 0.806 39 A HN 0.887 nan 8.150 nan 0.000 0.448 40 E N 0.267 120.307 120.200 -0.267 0.000 2.118 40 E HA -0.081 4.270 4.350 0.001 0.000 0.195 40 E C 1.619 178.082 176.600 -0.227 0.000 0.992 40 E CA 1.386 57.519 56.400 -0.445 0.000 0.804 40 E CB -0.347 28.600 29.700 -1.255 0.000 0.741 40 E HN 0.555 nan 8.360 nan 0.000 0.458 41 A N -0.015 122.741 122.820 -0.106 0.000 2.579 41 A HA 0.228 4.548 4.320 0.001 0.000 0.273 41 A C 1.274 178.862 177.584 0.007 0.000 1.363 41 A CA -0.108 51.929 52.037 0.000 0.000 0.953 41 A CB -0.429 18.615 19.000 0.074 0.000 1.034 41 A HN 0.150 nan 8.150 nan 0.000 0.536 42 L N -1.108 120.105 121.223 -0.017 0.000 2.202 42 L HA -0.018 4.323 4.340 0.001 0.000 0.205 42 L C 2.622 179.500 176.870 0.014 0.000 1.083 42 L CA 1.158 55.999 54.840 0.001 0.000 0.790 42 L CB -0.180 41.872 42.059 -0.012 0.000 0.942 42 L HN 0.594 nan 8.230 nan 0.000 0.452 43 R N -0.077 120.427 120.500 0.006 0.000 2.148 43 R HA -0.112 4.228 4.340 0.001 0.000 0.227 43 R C 1.988 178.310 176.300 0.037 0.000 1.103 43 R CA 1.555 57.666 56.100 0.018 0.000 0.983 43 R CB -1.285 29.018 30.300 0.006 0.000 0.874 43 R HN 0.236 nan 8.270 nan 0.000 0.451 44 c N 0.776 119.401 118.600 0.041 0.000 2.409 44 c HA -0.039 4.532 4.570 0.001 0.000 0.288 44 c C 2.268 176.391 174.090 0.055 0.000 1.395 44 c CA 0.759 57.118 56.329 0.051 0.000 1.792 44 c CB -1.096 41.452 42.510 0.064 0.000 1.847 44 c HN 0.616 nan 8.230 nan 0.000 0.534 45 Q N 0.351 120.190 119.800 0.065 0.000 2.364 45 Q HA -0.118 4.223 4.340 0.001 0.000 0.207 45 Q C 1.985 178.075 176.000 0.151 0.000 0.970 45 Q CA 0.996 56.853 55.803 0.090 0.000 0.888 45 Q CB -0.040 28.755 28.738 0.095 0.000 0.951 45 Q HN 0.697 nan 8.270 nan 0.000 0.469 46 E N -0.010 120.270 120.200 0.133 0.000 2.152 46 E HA -0.189 4.161 4.350 0.001 0.000 0.192 46 E C 1.526 178.221 176.600 0.159 0.000 0.983 46 E CA 0.606 57.116 56.400 0.183 0.000 0.818 46 E CB 0.112 29.871 29.700 0.098 0.000 0.758 46 E HN 0.196 nan 8.360 nan 0.000 0.467 47 E N 1.371 121.614 120.200 0.071 0.000 2.273 47 E HA -0.181 4.170 4.350 0.001 0.000 0.198 47 E C 1.191 177.768 176.600 -0.039 0.000 1.002 47 E CA 0.911 57.323 56.400 0.019 0.000 0.828 47 E CB -0.116 29.585 29.700 0.001 0.000 0.747 47 E HN 0.128 nan 8.360 nan 0.000 0.491 48 N N -0.657 117.984 118.700 -0.099 0.000 2.521 48 N HA -0.086 4.655 4.740 0.001 0.000 0.188 48 N C -0.087 175.020 175.510 -0.672 0.000 1.146 48 N CA 0.537 53.376 53.050 -0.351 0.000 0.893 48 N CB 0.099 38.329 38.487 -0.428 0.000 0.975 48 N HN 0.335 nan 8.380 nan 0.000 0.451 49 Y N -0.665 119.633 120.300 -0.002 0.000 2.682 49 Y HA 0.336 4.887 4.550 0.001 0.000 0.251 49 Y C -0.251 175.647 175.900 -0.004 0.000 1.172 49 Y CA -0.661 57.438 58.100 -0.002 0.000 1.186 49 Y CB 0.508 38.967 38.460 -0.002 0.000 1.216 49 Y HN -0.158 nan 8.280 nan 0.000 0.540 50 L N 2.177 123.433 121.223 0.054 0.000 2.292 50 L HA 0.346 4.687 4.340 0.001 0.000 0.284 50 L C -1.369 175.502 176.870 0.001 0.000 1.065 50 L CA -1.982 52.877 54.840 0.033 0.000 0.806 50 L CB 0.903 42.973 42.059 0.019 0.000 1.175 50 L HN -0.058 nan 8.230 nan 0.000 0.431 51 P HA -0.007 nan 4.420 nan 0.000 0.218 51 P C -0.090 177.202 177.300 -0.013 0.000 1.152 51 P CA 0.437 63.535 63.100 -0.004 0.000 0.826 51 P CB 0.102 31.805 31.700 0.005 0.000 0.790 52 S N 2.245 117.939 115.700 -0.010 0.000 2.533 52 S HA 0.265 4.736 4.470 0.001 0.000 0.282 52 S C -2.112 172.474 174.600 -0.023 0.000 1.304 52 S CA -1.166 57.026 58.200 -0.015 0.000 1.063 52 S CB -0.576 62.617 63.200 -0.012 0.000 0.881 52 S HN 0.131 nan 8.310 nan 0.000 0.493 53 P HA 0.366 nan 4.420 nan 0.000 0.279 53 P C -0.233 177.044 177.300 -0.037 0.000 1.239 53 P CA -0.579 62.501 63.100 -0.033 0.000 0.789 53 P CB 0.477 32.159 31.700 -0.030 0.000 0.933 54 c N 1.464 120.036 118.600 -0.048 0.000 2.973 54 c HA 0.925 5.496 4.570 0.001 0.000 0.329 54 c C -0.836 173.205 174.090 -0.081 0.000 1.327 54 c CA -0.647 55.645 56.329 -0.061 0.000 1.632 54 c CB 1.167 43.639 42.510 -0.064 0.000 2.098 54 c HN 0.723 nan 8.230 nan 0.000 0.469 55 Q N 1.097 120.829 119.800 -0.112 0.000 2.443 55 Q HA 0.490 4.831 4.340 0.001 0.000 0.241 55 Q C -1.387 174.477 176.000 -0.227 0.000 0.880 55 Q CA 0.105 55.816 55.803 -0.152 0.000 0.974 55 Q CB 1.373 30.051 28.738 -0.100 0.000 1.482 55 Q HN 0.937 nan 8.270 nan 0.000 0.448 56 S N 1.801 117.246 115.700 -0.425 0.000 2.632 56 S HA 0.957 5.428 4.470 0.001 0.000 0.271 56 S C 0.144 174.414 174.600 -0.550 0.000 1.260 56 S CA 0.342 58.177 58.200 -0.610 0.000 1.010 56 S CB 1.340 63.874 63.200 -1.109 0.000 0.965 56 S HN 1.306 nan 8.310 nan 0.000 0.534 57 G N 1.059 109.717 108.800 -0.236 0.000 2.712 57 G HA2 -0.118 3.842 3.960 0.001 0.000 0.683 57 G HA3 -0.118 3.842 3.960 0.001 0.000 0.683 57 G C -0.404 174.504 174.900 0.013 0.000 1.320 57 G CA 0.012 45.134 45.100 0.036 0.000 0.847 57 G HN 0.617 nan 8.290 nan 0.000 0.553 58 Q N -0.976 118.854 119.800 0.051 0.000 2.546 58 Q HA 0.237 4.578 4.340 0.001 0.000 0.226 58 Q C 0.993 177.013 176.000 0.032 0.000 0.769 58 Q CA -0.104 55.716 55.803 0.027 0.000 0.954 58 Q CB 0.627 29.381 28.738 0.026 0.000 1.319 58 Q HN 0.350 nan 8.270 nan 0.000 0.534 59 K N 2.872 123.300 120.400 0.046 0.000 2.220 59 K HA 0.237 4.557 4.320 0.001 0.000 0.283 59 K C -2.577 174.049 176.600 0.043 0.000 1.098 59 K CA -1.754 54.556 56.287 0.038 0.000 0.928 59 K CB 0.534 33.056 32.500 0.035 0.000 1.214 59 K HN -0.013 nan 8.250 nan 0.000 0.442 60 P HA 0.074 nan 4.420 nan 0.000 0.271 60 P C -0.703 176.616 177.300 0.031 0.000 1.233 60 P CA -0.522 62.598 63.100 0.034 0.000 0.789 60 P CB 0.505 32.218 31.700 0.022 0.000 0.951 61 c N -2.392 116.227 118.600 0.032 0.000 3.249 61 c HA 0.760 5.330 4.570 0.001 0.000 0.358 61 c C 0.712 174.816 174.090 0.023 0.000 1.187 61 c CA 0.089 56.433 56.329 0.024 0.000 1.170 61 c CB 0.657 43.181 42.510 0.023 0.000 1.478 61 c HN 1.000 nan 8.230 nan 0.000 0.508 62 G N 1.887 110.696 108.800 0.016 0.000 2.543 62 G HA2 -0.065 3.896 3.960 0.001 0.000 0.286 62 G HA3 -0.065 3.896 3.960 0.001 0.000 0.286 62 G C 0.001 174.910 174.900 0.015 0.000 1.153 62 G CA 0.282 45.390 45.100 0.014 0.000 0.968 62 G HN 2.129 nan 8.290 nan 0.000 0.544 63 S N 1.646 117.357 115.700 0.017 0.000 2.457 63 S HA 0.540 5.010 4.470 0.001 0.000 0.216 63 S C 0.954 175.566 174.600 0.020 0.000 1.392 63 S CA 1.012 59.221 58.200 0.016 0.000 1.102 63 S CB 0.532 63.740 63.200 0.013 0.000 1.114 63 S HN 2.465 nan 8.310 nan 0.000 0.484 64 G N 2.157 110.968 108.800 0.019 0.000 2.305 64 G HA2 -0.185 3.776 3.960 0.001 0.000 0.287 64 G HA3 -0.185 3.776 3.960 0.001 0.000 0.287 64 G C 0.332 175.251 174.900 0.033 0.000 1.036 64 G CA 0.020 45.132 45.100 0.020 0.000 0.887 64 G HN 0.913 nan 8.290 nan 0.000 0.505 65 G N -1.107 107.719 108.800 0.044 0.000 2.434 65 G HA2 0.722 4.683 3.960 0.001 0.000 0.330 65 G HA3 0.722 4.683 3.960 0.001 0.000 0.330 65 G C 0.207 175.158 174.900 0.084 0.000 1.155 65 G CA -0.860 44.285 45.100 0.075 0.000 0.917 65 G HN 0.351 nan 8.290 nan 0.000 0.493 66 R N -0.652 119.935 120.500 0.144 0.000 2.843 66 R HA 0.413 4.754 4.340 0.001 0.000 0.232 66 R C -0.736 175.671 176.300 0.178 0.000 1.305 66 R CA -0.672 55.520 56.100 0.153 0.000 1.096 66 R CB 0.676 31.075 30.300 0.166 0.000 1.455 66 R HN 0.446 nan 8.270 nan 0.000 0.520 67 c N 1.758 120.449 118.600 0.151 0.000 2.349 67 c HA 0.309 4.880 4.570 0.001 0.000 0.348 67 c C 1.816 175.973 174.090 0.113 0.000 1.223 67 c CA -0.243 56.140 56.329 0.090 0.000 1.746 67 c CB -0.366 42.175 42.510 0.052 0.000 2.360 67 c HN 0.841 nan 8.230 nan 0.000 0.533 68 A N 3.270 126.015 122.820 -0.125 0.000 1.874 68 A HA 0.510 4.831 4.320 0.001 0.000 0.214 68 A C 1.069 178.458 177.584 -0.325 0.000 1.189 68 A CA 1.445 53.079 52.037 -0.670 0.000 0.615 68 A CB -0.075 18.262 19.000 -1.105 0.000 0.830 68 A HN 1.178 nan 8.150 nan 0.000 0.443 69 A N -2.894 119.802 122.820 -0.207 0.000 2.586 69 A HA 0.634 4.955 4.320 0.001 0.000 0.290 69 A C -0.030 177.500 177.584 -0.089 0.000 1.086 69 A CA -0.182 51.779 52.037 -0.127 0.000 0.665 69 A CB -0.304 18.600 19.000 -0.161 0.000 1.279 69 A HN 1.661 nan 8.150 nan 0.000 0.423 70 A N -0.067 122.715 122.820 -0.064 0.000 2.519 70 A HA 0.450 4.771 4.320 0.001 0.000 0.275 70 A C 1.757 179.309 177.584 -0.052 0.000 1.082 70 A CA 1.568 53.577 52.037 -0.047 0.000 0.841 70 A CB -1.498 17.478 19.000 -0.040 0.000 0.984 70 A HN 2.869 nan 8.150 nan 0.000 0.531 71 G N 1.588 110.362 108.800 -0.043 0.000 2.199 71 G HA2 -0.240 3.721 3.960 0.001 0.000 0.254 71 G HA3 -0.240 3.721 3.960 0.001 0.000 0.254 71 G C 0.019 174.889 174.900 -0.051 0.000 0.982 71 G CA 0.400 45.475 45.100 -0.041 0.000 0.632 71 G HN 0.924 nan 8.290 nan 0.000 0.529 72 I N 0.979 121.506 120.570 -0.073 0.000 2.336 72 I HA 0.534 4.705 4.170 0.001 0.000 0.292 72 I C 0.544 176.608 176.117 -0.089 0.000 0.991 72 I CA -0.946 60.299 61.300 -0.090 0.000 1.227 72 I CB 1.713 39.632 38.000 -0.134 0.000 1.366 72 I HN 0.181 nan 8.210 nan 0.000 0.466 73 c N 7.065 125.629 118.600 -0.059 0.000 2.264 73 c HA 0.695 5.266 4.570 0.001 0.000 0.324 73 c C -0.083 173.991 174.090 -0.026 0.000 1.267 73 c CA -0.372 55.940 56.329 -0.028 0.000 1.618 73 c CB -1.128 41.382 42.510 -0.000 0.000 2.278 73 c HN 0.907 nan 8.230 nan 0.000 0.499 74 c N 6.748 125.342 118.600 -0.009 0.000 2.456 74 c HA 0.709 5.280 4.570 0.001 0.000 0.325 74 c C 0.122 174.318 174.090 0.177 0.000 1.217 74 c CA -0.534 55.817 56.329 0.036 0.000 1.687 74 c CB 1.025 43.481 42.510 -0.090 0.000 2.270 74 c HN 1.006 nan 8.230 nan 0.000 0.499 75 N N 0.759 119.536 118.700 0.127 0.000 2.906 75 N HA 0.259 5.000 4.740 0.001 0.000 0.327 75 N C 0.627 176.210 175.510 0.122 0.000 1.344 75 N CA -0.620 52.507 53.050 0.127 0.000 0.823 75 N CB 0.082 38.611 38.487 0.069 0.000 1.351 75 N HN 0.711 nan 8.380 nan 0.000 0.604 76 D N -1.460 118.988 120.400 0.079 0.000 2.351 76 D HA -0.208 4.432 4.640 0.001 0.000 0.216 76 D C 0.131 176.466 176.300 0.059 0.000 0.968 76 D CA 1.178 55.218 54.000 0.066 0.000 0.899 76 D CB 0.040 40.858 40.800 0.030 0.000 0.907 76 D HN 0.881 nan 8.370 nan 0.000 0.514 77 E N -0.220 120.010 120.200 0.051 0.000 2.810 77 E HA 0.178 4.529 4.350 0.001 0.000 0.214 77 E C -0.466 176.154 176.600 0.033 0.000 0.980 77 E CA -0.641 55.782 56.400 0.038 0.000 1.159 77 E CB 0.448 30.163 29.700 0.025 0.000 1.047 77 E HN 0.148 nan 8.360 nan 0.000 0.484 78 S N -0.700 115.022 115.700 0.037 0.000 2.578 78 S HA 0.472 4.943 4.470 0.001 0.000 0.285 78 S C -0.831 173.777 174.600 0.012 0.000 1.126 78 S CA -0.949 57.264 58.200 0.021 0.000 0.878 78 S CB 0.847 64.056 63.200 0.016 0.000 1.091 78 S HN 0.196 nan 8.310 nan 0.000 0.450 79 c N 2.257 120.851 118.600 -0.010 0.000 2.456 79 c HA 0.945 5.515 4.570 0.001 0.000 0.325 79 c C 0.124 174.194 174.090 -0.034 0.000 1.217 79 c CA -0.535 55.773 56.329 -0.036 0.000 1.687 79 c CB 0.963 43.428 42.510 -0.075 0.000 2.270 79 c HN 0.929 nan 8.230 nan 0.000 0.499 80 V N 3.000 122.894 119.914 -0.035 0.000 2.876 80 V HA 0.626 4.747 4.120 0.001 0.000 0.312 80 V C 0.002 176.075 176.094 -0.036 0.000 1.085 80 V CA -0.175 62.108 62.300 -0.028 0.000 0.945 80 V CB 2.663 34.477 31.823 -0.015 0.000 1.017 80 V HN 1.034 nan 8.190 nan 0.000 0.428 81 T N 3.494 118.028 114.554 -0.034 0.000 2.817 81 T HA 0.386 4.737 4.350 0.001 0.000 0.295 81 T C -0.352 174.333 174.700 -0.025 0.000 0.958 81 T CA -0.177 61.903 62.100 -0.034 0.000 1.157 81 T CB 0.381 69.231 68.868 -0.031 0.000 0.898 81 T HN 0.683 nan 8.240 nan 0.000 0.536 82 E N 3.625 123.810 120.200 -0.026 0.000 2.265 82 E HA 0.237 4.587 4.350 0.001 0.000 0.262 82 E C -2.244 174.346 176.600 -0.017 0.000 0.889 82 E CA -2.128 54.262 56.400 -0.017 0.000 0.789 82 E CB 2.665 32.358 29.700 -0.011 0.000 1.221 82 E HN 0.303 nan 8.360 nan 0.000 0.414 83 P HA -0.104 nan 4.420 nan 0.000 0.217 83 P C 0.436 177.731 177.300 -0.010 0.000 1.154 83 P CA 0.849 63.941 63.100 -0.013 0.000 0.841 83 P CB 0.334 32.027 31.700 -0.011 0.000 0.788 84 E N -1.354 118.842 120.200 -0.006 0.000 2.335 84 E HA 0.045 4.396 4.350 0.001 0.000 0.191 84 E C 0.045 176.644 176.600 -0.000 0.000 1.150 84 E CA -0.271 56.128 56.400 -0.003 0.000 1.001 84 E CB -1.713 27.987 29.700 -0.000 0.000 1.127 84 E HN 0.103 nan 8.360 nan 0.000 0.462 85 c N 0.000 118.597 118.600 -0.005 0.000 2.653 85 c HA 0.000 4.571 4.570 0.001 0.000 0.325 85 c CA 0.000 56.327 56.329 -0.003 0.000 1.963 85 c CB 0.000 42.505 42.510 -0.009 0.000 2.134 85 c HN 0.000 nan 8.230 nan 0.000 0.568