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 1jk6_1_C DATA FIRST_RESID 7 DATA SEQUENCE LRQcLPcGPG GKGRcFGPSI ccGDELGcFV GTAEALRcQE ENYLPSPcQS DATA SEQUENCE GQKPcGSGGR cAAAGIccND EScVTEPEcR 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 0.000 176.860 176.870 -0.017 0.000 1.165 7 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 7 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 8 R N 1.215 121.704 120.500 -0.019 0.000 2.694 8 R HA 0.315 4.655 4.340 0.001 0.000 0.268 8 R C -0.636 175.644 176.300 -0.033 0.000 1.061 8 R CA -0.646 55.441 56.100 -0.022 0.000 1.133 8 R CB 0.678 30.966 30.300 -0.020 0.000 1.020 8 R HN 0.389 nan 8.270 nan 0.000 0.475 9 Q N 1.066 120.845 119.800 -0.035 0.000 2.354 9 Q HA 0.127 4.468 4.340 0.001 0.000 0.244 9 Q C -0.218 175.741 176.000 -0.068 0.000 0.969 9 Q CA -0.268 55.505 55.803 -0.049 0.000 0.885 9 Q CB 1.330 30.045 28.738 -0.038 0.000 1.241 9 Q HN 0.644 nan 8.270 nan 0.000 0.461 10 c N 1.672 120.207 118.600 -0.109 0.000 2.657 10 c HA 0.231 4.802 4.570 0.001 0.000 0.404 10 c C 0.982 175.011 174.090 -0.101 0.000 1.291 10 c CA -0.685 55.558 56.329 -0.143 0.000 2.218 10 c CB -0.540 41.800 42.510 -0.283 0.000 2.687 10 c HN 0.617 nan 8.230 nan 0.000 0.634 11 L N 5.374 126.551 121.223 -0.077 0.000 2.490 11 L HA 0.169 4.510 4.340 0.001 0.000 0.274 11 L C -1.574 175.275 176.870 -0.034 0.000 1.201 11 L CA -0.707 54.108 54.840 -0.042 0.000 0.869 11 L CB 0.084 42.131 42.059 -0.021 0.000 1.123 11 L HN 0.475 nan 8.230 nan 0.000 0.484 12 P HA 0.205 nan 4.420 nan 0.000 0.277 12 P C -0.918 176.383 177.300 0.002 0.000 1.240 12 P CA -0.443 62.655 63.100 -0.004 0.000 0.798 12 P CB 1.378 33.075 31.700 -0.004 0.000 0.979 13 c N -1.510 117.098 118.600 0.014 0.000 3.284 13 c HA 0.904 5.475 4.570 0.001 0.000 0.348 13 c C 0.523 174.600 174.090 -0.021 0.000 1.448 13 c CA 0.203 56.530 56.329 -0.003 0.000 1.223 13 c CB 0.831 43.351 42.510 0.017 0.000 1.588 13 c HN 0.970 nan 8.230 nan 0.000 0.451 14 G N 0.649 109.391 108.800 -0.098 0.000 2.752 14 G HA2 0.057 4.018 3.960 0.001 0.000 0.234 14 G HA3 0.057 4.018 3.960 0.001 0.000 0.234 14 G C -2.952 171.873 174.900 -0.124 0.000 1.367 14 G CA -0.370 44.611 45.100 -0.198 0.000 0.879 14 G HN 0.938 nan 8.290 nan 0.000 0.563 15 P HA 0.333 nan 4.420 nan 0.000 0.258 15 P C 0.995 178.288 177.300 -0.011 0.000 1.187 15 P CA 2.041 65.111 63.100 -0.049 0.000 0.767 15 P CB 0.183 31.880 31.700 -0.005 0.000 0.770 16 G N 3.666 112.457 108.800 -0.015 0.000 2.233 16 G HA2 -0.199 3.761 3.960 0.001 0.000 0.270 16 G HA3 -0.199 3.761 3.960 0.001 0.000 0.270 16 G C 0.921 175.822 174.900 0.002 0.000 1.011 16 G CA 0.580 45.678 45.100 -0.003 0.000 0.762 16 G HN 1.031 nan 8.290 nan 0.000 0.511 17 G N -0.896 107.902 108.800 -0.004 0.000 2.225 17 G HA2 -0.342 3.618 3.960 0.001 0.000 0.267 17 G HA3 -0.342 3.618 3.960 0.001 0.000 0.267 17 G C 0.961 175.875 174.900 0.023 0.000 1.024 17 G CA 1.433 46.535 45.100 0.004 0.000 0.784 17 G HN 0.922 nan 8.290 nan 0.000 0.507 18 K N -0.180 120.241 120.400 0.036 0.000 2.432 18 K HA 0.225 4.545 4.320 0.001 0.000 0.196 18 K C 1.773 178.425 176.600 0.087 0.000 1.038 18 K CA 0.508 56.829 56.287 0.056 0.000 0.986 18 K CB 0.303 32.839 32.500 0.061 0.000 0.782 18 K HN 0.449 nan 8.250 nan 0.000 0.485 19 G N 0.524 109.384 108.800 0.100 0.000 2.521 19 G HA2 0.463 4.424 3.960 0.001 0.000 0.323 19 G HA3 0.463 4.424 3.960 0.001 0.000 0.323 19 G C -0.629 174.351 174.900 0.134 0.000 1.211 19 G CA -0.622 44.573 45.100 0.157 0.000 0.979 19 G HN -0.054 nan 8.290 nan 0.000 0.490 20 R N -1.378 119.244 120.500 0.205 0.000 2.795 20 R HA 0.364 4.704 4.340 0.001 0.000 0.275 20 R C -1.292 175.053 176.300 0.076 0.000 0.981 20 R CA -0.570 55.565 56.100 0.060 0.000 0.917 20 R CB 1.493 31.739 30.300 -0.090 0.000 1.202 20 R HN 0.502 nan 8.270 nan 0.000 0.469 21 c N 2.495 121.059 118.600 -0.060 0.000 2.464 21 c HA 0.296 4.867 4.570 0.001 0.000 0.370 21 c C 1.281 175.269 174.090 -0.170 0.000 1.267 21 c CA -0.348 55.981 56.329 0.001 0.000 1.781 21 c CB -1.366 41.143 42.510 -0.002 0.000 2.431 21 c HN 0.681 nan 8.230 nan 0.000 0.556 22 F N 1.616 121.586 119.950 0.034 0.000 2.749 22 F HA 0.364 4.891 4.527 0.001 0.000 0.300 22 F C 1.541 177.354 175.800 0.021 0.000 1.103 22 F CA 0.591 58.607 58.000 0.026 0.000 1.342 22 F CB -0.014 39.002 39.000 0.026 0.000 1.098 22 F HN 0.772 nan 8.300 nan 0.000 0.586 23 G N -0.725 108.169 108.800 0.156 0.000 2.548 23 G HA2 0.275 4.236 3.960 0.001 0.000 0.301 23 G HA3 0.275 4.236 3.960 0.001 0.000 0.301 23 G C -2.322 172.622 174.900 0.074 0.000 1.349 23 G CA -0.695 44.462 45.100 0.096 0.000 0.792 23 G HN -0.329 nan 8.290 nan 0.000 0.481 24 P HA 0.015 nan 4.420 nan 0.000 0.218 24 P C 1.048 178.386 177.300 0.064 0.000 1.149 24 P CA 1.232 64.362 63.100 0.051 0.000 0.817 24 P CB 0.420 32.139 31.700 0.032 0.000 0.785 25 S N -1.059 114.682 115.700 0.069 0.000 2.650 25 S HA 0.234 4.704 4.470 0.001 0.000 0.240 25 S C 0.513 175.173 174.600 0.099 0.000 1.007 25 S CA -0.255 57.990 58.200 0.075 0.000 0.984 25 S CB 0.289 63.525 63.200 0.060 0.000 0.910 25 S HN -0.029 nan 8.310 nan 0.000 0.509 26 I N 1.785 122.430 120.570 0.124 0.000 2.362 26 I HA 0.377 4.547 4.170 0.001 0.000 0.289 26 I C -0.358 175.900 176.117 0.236 0.000 0.994 26 I CA -0.790 60.608 61.300 0.164 0.000 1.158 26 I CB 0.881 38.980 38.000 0.164 0.000 1.315 26 I HN 0.113 nan 8.210 nan 0.000 0.451 27 c N 7.568 126.320 118.600 0.253 0.000 2.364 27 c HA 0.815 5.385 4.570 0.001 0.000 0.324 27 c C -0.133 174.170 174.090 0.355 0.000 1.234 27 c CA -0.072 56.440 56.329 0.306 0.000 1.417 27 c CB -0.242 42.398 42.510 0.217 0.000 2.101 27 c HN 0.933 nan 8.230 nan 0.000 0.466 28 c N 3.670 122.482 118.600 0.354 0.000 2.898 28 c HA 0.991 5.561 4.570 0.001 0.000 0.304 28 c C 0.308 174.543 174.090 0.242 0.000 1.237 28 c CA -0.361 56.076 56.329 0.180 0.000 1.529 28 c CB 1.394 43.787 42.510 -0.195 0.000 2.021 28 c HN 1.206 nan 8.230 nan 0.000 0.474 29 G N 0.588 109.472 108.800 0.141 0.000 2.638 29 G HA2 0.467 4.427 3.960 0.001 0.000 0.302 29 G HA3 0.467 4.427 3.960 0.001 0.000 0.302 29 G C -0.026 174.908 174.900 0.056 0.000 1.365 29 G CA -0.176 45.004 45.100 0.133 0.000 0.987 29 G HN 0.702 nan 8.290 nan 0.000 0.495 30 D N 0.584 121.016 120.400 0.054 0.000 2.149 30 D HA -0.155 4.486 4.640 0.001 0.000 0.194 30 D C 2.188 178.490 176.300 0.004 0.000 1.001 30 D CA 1.800 55.812 54.000 0.020 0.000 0.849 30 D CB 0.358 41.177 40.800 0.030 0.000 0.939 30 D HN 0.691 nan 8.370 nan 0.000 0.449 31 E N 0.264 120.476 120.200 0.020 0.000 2.364 31 E HA -0.014 4.337 4.350 0.001 0.000 0.196 31 E C 2.382 178.988 176.600 0.011 0.000 0.990 31 E CA 0.028 56.435 56.400 0.012 0.000 0.886 31 E CB -0.599 29.115 29.700 0.022 0.000 0.866 31 E HN 0.301 nan 8.360 nan 0.000 0.493 32 L N 0.578 121.821 121.223 0.033 0.000 2.179 32 L HA 0.142 4.482 4.340 0.001 0.000 0.208 32 L C 1.424 178.239 176.870 -0.091 0.000 1.096 32 L CA 0.863 55.732 54.840 0.048 0.000 0.779 32 L CB -0.464 41.710 42.059 0.192 0.000 0.922 32 L HN 0.399 nan 8.230 nan 0.000 0.443 33 G N -1.259 107.472 108.800 -0.114 0.000 2.512 33 G HA2 -0.206 3.754 3.960 0.001 0.000 0.210 33 G HA3 -0.206 3.754 3.960 0.001 0.000 0.210 33 G C -0.934 173.804 174.900 -0.271 0.000 1.295 33 G CA -0.500 44.472 45.100 -0.214 0.000 0.934 33 G HN 0.102 nan 8.290 nan 0.000 0.554 34 c N -0.433 117.952 118.600 -0.357 0.000 2.455 34 c HA 0.744 5.315 4.570 0.001 0.000 0.320 34 c C -0.514 173.348 174.090 -0.380 0.000 1.226 34 c CA -0.544 55.621 56.329 -0.273 0.000 1.569 34 c CB 0.422 42.825 42.510 -0.177 0.000 2.200 34 c HN 0.525 nan 8.230 nan 0.000 0.491 35 F N 2.511 122.462 119.950 0.001 0.000 2.388 35 F HA 0.521 5.048 4.527 0.000 0.000 0.358 35 F C 0.147 175.957 175.800 0.016 0.000 1.122 35 F CA -0.619 57.388 58.000 0.010 0.000 1.056 35 F CB 1.125 40.137 39.000 0.020 0.000 1.155 35 F HN 0.180 nan 8.300 nan 0.000 0.461 36 V N 2.922 122.922 119.914 0.144 0.000 2.326 36 V HA 0.557 4.677 4.120 0.001 0.000 0.281 36 V C 0.558 176.706 176.094 0.089 0.000 1.015 36 V CA -0.538 61.820 62.300 0.096 0.000 0.823 36 V CB 0.756 32.605 31.823 0.042 0.000 1.009 36 V HN 1.036 nan 8.190 nan 0.000 0.436 37 G N 3.699 112.553 108.800 0.089 0.000 2.143 37 G HA2 -0.248 3.713 3.960 0.001 0.000 0.248 37 G HA3 -0.248 3.713 3.960 0.001 0.000 0.248 37 G C 0.326 175.268 174.900 0.071 0.000 0.991 37 G CA 0.491 45.632 45.100 0.068 0.000 0.689 37 G HN 1.016 nan 8.290 nan 0.000 0.522 38 T N -3.514 111.099 114.554 0.098 0.000 2.880 38 T HA 0.780 5.130 4.350 0.001 0.000 0.279 38 T C 1.803 176.522 174.700 0.031 0.000 0.990 38 T CA 0.456 62.607 62.100 0.086 0.000 0.938 38 T CB 1.459 70.426 68.868 0.166 0.000 1.206 38 T HN 1.278 nan 8.240 nan 0.000 0.573 39 A N 0.009 122.829 122.820 -0.000 0.000 1.969 39 A HA 0.002 4.322 4.320 0.001 0.000 0.218 39 A C 2.109 179.643 177.584 -0.083 0.000 1.169 39 A CA 1.533 53.550 52.037 -0.034 0.000 0.635 39 A CB -1.132 17.846 19.000 -0.037 0.000 0.810 39 A HN 0.901 nan 8.150 nan 0.000 0.445 40 E N 0.066 120.162 120.200 -0.173 0.000 2.204 40 E HA -0.010 4.341 4.350 0.001 0.000 0.195 40 E C 1.807 178.317 176.600 -0.149 0.000 0.990 40 E CA 1.188 57.408 56.400 -0.300 0.000 0.821 40 E CB -0.300 28.899 29.700 -0.836 0.000 0.750 40 E HN 0.587 nan 8.360 nan 0.000 0.477 41 A N 0.057 122.852 122.820 -0.043 0.000 2.275 41 A HA 0.112 4.432 4.320 0.001 0.000 0.212 41 A C 1.708 179.307 177.584 0.025 0.000 1.201 41 A CA -0.130 51.925 52.037 0.030 0.000 0.843 41 A CB -0.205 18.851 19.000 0.093 0.000 0.873 41 A HN 0.184 nan 8.150 nan 0.000 0.492 42 L N 0.167 121.391 121.223 0.002 0.000 2.012 42 L HA -0.157 4.183 4.340 0.001 0.000 0.210 42 L C 2.406 179.285 176.870 0.014 0.000 1.073 42 L CA 1.851 56.697 54.840 0.009 0.000 0.748 42 L CB -0.520 41.535 42.059 -0.005 0.000 0.891 42 L HN 0.391 nan 8.230 nan 0.000 0.431 43 R N -1.266 119.235 120.500 0.002 0.000 2.103 43 R HA -0.233 4.108 4.340 0.001 0.000 0.242 43 R C 2.196 178.512 176.300 0.025 0.000 1.142 43 R CA 1.867 57.970 56.100 0.006 0.000 0.960 43 R CB -1.112 29.185 30.300 -0.005 0.000 0.858 43 R HN 0.471 nan 8.270 nan 0.000 0.439 44 c N 0.918 119.539 118.600 0.035 0.000 2.399 44 c HA -0.062 4.509 4.570 0.001 0.000 0.296 44 c C 2.451 176.580 174.090 0.066 0.000 1.415 44 c CA 0.263 56.621 56.329 0.049 0.000 1.798 44 c CB -0.922 41.625 42.510 0.062 0.000 1.802 44 c HN 0.444 nan 8.230 nan 0.000 0.549 45 Q N 0.796 120.642 119.800 0.076 0.000 2.226 45 Q HA -0.175 4.165 4.340 0.001 0.000 0.204 45 Q C 2.113 178.233 176.000 0.200 0.000 0.975 45 Q CA 1.173 57.048 55.803 0.120 0.000 0.866 45 Q CB -0.410 28.397 28.738 0.115 0.000 0.915 45 Q HN 0.762 nan 8.270 nan 0.000 0.440 46 E N 0.264 120.555 120.200 0.152 0.000 2.204 46 E HA -0.187 4.163 4.350 0.001 0.000 0.195 46 E C 1.444 178.167 176.600 0.205 0.000 0.990 46 E CA 0.535 57.052 56.400 0.196 0.000 0.821 46 E CB 0.287 30.034 29.700 0.078 0.000 0.750 46 E HN 0.205 nan 8.360 nan 0.000 0.477 47 E N 0.637 120.902 120.200 0.108 0.000 2.171 47 E HA -0.210 4.140 4.350 0.001 0.000 0.197 47 E C 1.498 178.108 176.600 0.017 0.000 0.997 47 E CA 0.943 57.373 56.400 0.051 0.000 0.810 47 E CB -0.396 29.318 29.700 0.024 0.000 0.738 47 E HN 0.442 nan 8.360 nan 0.000 0.467 48 N N -0.672 118.019 118.700 -0.014 0.000 2.443 48 N HA -0.151 4.589 4.740 0.001 0.000 0.184 48 N C 0.282 175.522 175.510 -0.450 0.000 1.037 48 N CA 0.371 53.272 53.050 -0.249 0.000 0.896 48 N CB 0.015 38.274 38.487 -0.381 0.000 0.959 48 N HN 0.185 nan 8.380 nan 0.000 0.442 49 Y N 0.249 120.547 120.300 -0.003 0.000 2.720 49 Y HA 0.387 4.938 4.550 0.000 0.000 0.277 49 Y C -0.614 175.282 175.900 -0.006 0.000 1.144 49 Y CA -0.110 57.987 58.100 -0.004 0.000 1.221 49 Y CB 0.350 38.807 38.460 -0.004 0.000 1.163 49 Y HN -0.109 nan 8.280 nan 0.000 0.537 50 L N 2.482 123.741 121.223 0.061 0.000 2.529 50 L HA 0.327 4.667 4.340 0.001 0.000 0.260 50 L C -1.851 175.020 176.870 0.002 0.000 0.997 50 L CA -1.378 53.484 54.840 0.037 0.000 0.885 50 L CB 2.155 44.235 42.059 0.035 0.000 1.185 50 L HN -0.126 nan 8.230 nan 0.000 0.442 51 P HA -0.046 nan 4.420 nan 0.000 0.230 51 P C 0.239 177.533 177.300 -0.010 0.000 1.158 51 P CA 0.322 63.413 63.100 -0.014 0.000 0.769 51 P CB 0.250 31.943 31.700 -0.011 0.000 0.807 52 S N 3.378 119.075 115.700 -0.006 0.000 2.465 52 S HA 0.250 4.721 4.470 0.001 0.000 0.280 52 S C -2.025 172.567 174.600 -0.014 0.000 1.232 52 S CA -1.039 57.156 58.200 -0.008 0.000 1.066 52 S CB -0.149 63.048 63.200 -0.005 0.000 0.929 52 S HN 0.220 nan 8.310 nan 0.000 0.494 53 P HA 0.226 nan 4.420 nan 0.000 0.272 53 P C -0.094 177.189 177.300 -0.028 0.000 1.223 53 P CA -0.527 62.562 63.100 -0.020 0.000 0.784 53 P CB 0.365 32.057 31.700 -0.014 0.000 0.923 54 c N -0.842 117.732 118.600 -0.044 0.000 2.486 54 c HA 0.876 5.447 4.570 0.001 0.000 0.348 54 c C 0.143 174.195 174.090 -0.064 0.000 1.203 54 c CA -0.600 55.693 56.329 -0.059 0.000 1.911 54 c CB 0.394 42.852 42.510 -0.086 0.000 2.340 54 c HN 0.671 nan 8.230 nan 0.000 0.511 55 Q N 0.365 120.128 119.800 -0.062 0.000 2.325 55 Q HA 0.599 4.940 4.340 0.001 0.000 0.262 55 Q C 0.522 176.479 176.000 -0.071 0.000 0.968 55 Q CA 0.104 55.877 55.803 -0.050 0.000 0.877 55 Q CB 1.296 30.017 28.738 -0.028 0.000 1.253 55 Q HN 1.496 nan 8.270 nan 0.000 0.448 56 S N 0.500 116.158 115.700 -0.069 0.000 2.499 56 S HA 0.441 4.912 4.470 0.001 0.000 0.225 56 S C 1.703 176.309 174.600 0.009 0.000 1.050 56 S CA 1.001 59.158 58.200 -0.071 0.000 0.928 56 S CB 0.226 63.365 63.200 -0.100 0.000 0.803 56 S HN 2.405 nan 8.310 nan 0.000 0.506 57 G N 1.127 109.940 108.800 0.023 0.000 2.143 57 G HA2 -0.187 3.773 3.960 0.001 0.000 0.249 57 G HA3 -0.187 3.773 3.960 0.001 0.000 0.249 57 G C -0.160 174.774 174.900 0.056 0.000 0.981 57 G CA 0.101 45.221 45.100 0.033 0.000 0.665 57 G HN 0.522 nan 8.290 nan 0.000 0.528 58 Q N 0.027 119.880 119.800 0.089 0.000 2.227 58 Q HA 0.384 4.725 4.340 0.001 0.000 0.245 58 Q C 0.500 176.545 176.000 0.074 0.000 0.926 58 Q CA -0.595 55.270 55.803 0.103 0.000 0.895 58 Q CB 1.195 30.044 28.738 0.185 0.000 1.230 58 Q HN 0.455 nan 8.270 nan 0.000 0.450 59 K N 2.439 122.870 120.400 0.052 0.000 2.451 59 K HA 0.141 4.461 4.320 0.001 0.000 0.280 59 K C -2.289 174.333 176.600 0.036 0.000 1.020 59 K CA -1.252 55.056 56.287 0.035 0.000 1.008 59 K CB 0.167 32.680 32.500 0.021 0.000 0.917 59 K HN 0.197 nan 8.250 nan 0.000 0.478 60 P HA -0.005 nan 4.420 nan 0.000 0.269 60 P C -0.902 176.409 177.300 0.018 0.000 1.215 60 P CA -0.448 62.670 63.100 0.029 0.000 0.780 60 P CB 0.482 32.196 31.700 0.024 0.000 0.898 61 c N -0.850 117.759 118.600 0.016 0.000 3.295 61 c HA 0.840 5.410 4.570 0.001 0.000 0.341 61 c C 0.969 175.062 174.090 0.004 0.000 1.418 61 c CA 0.071 56.403 56.329 0.005 0.000 1.240 61 c CB 0.729 43.237 42.510 -0.004 0.000 1.562 61 c HN 0.925 nan 8.230 nan 0.000 0.457 62 G N 1.706 110.505 108.800 -0.002 0.000 2.551 62 G HA2 -0.084 3.876 3.960 0.001 0.000 0.383 62 G HA3 -0.084 3.876 3.960 0.001 0.000 0.383 62 G C 0.309 175.211 174.900 0.003 0.000 1.370 62 G CA 0.882 45.981 45.100 -0.002 0.000 0.940 62 G HN 2.641 nan 8.290 nan 0.000 0.524 63 S N 0.156 115.858 115.700 0.003 0.000 3.517 63 S HA 0.485 4.955 4.470 0.001 0.000 0.284 63 S C 1.347 175.954 174.600 0.011 0.000 1.260 63 S CA 0.629 58.833 58.200 0.006 0.000 0.975 63 S CB 0.175 63.377 63.200 0.004 0.000 1.540 63 S HN 2.672 nan 8.310 nan 0.000 0.506 64 G N 1.978 110.786 108.800 0.014 0.000 2.273 64 G HA2 -0.109 3.851 3.960 0.001 0.000 0.280 64 G HA3 -0.109 3.851 3.960 0.001 0.000 0.280 64 G C 0.461 175.379 174.900 0.030 0.000 1.047 64 G CA -0.110 45.002 45.100 0.020 0.000 0.869 64 G HN 1.220 nan 8.290 nan 0.000 0.502 65 G N -1.223 107.593 108.800 0.027 0.000 2.568 65 G HA2 0.807 4.768 3.960 0.001 0.000 0.293 65 G HA3 0.807 4.768 3.960 0.001 0.000 0.293 65 G C -0.270 174.661 174.900 0.051 0.000 1.347 65 G CA -0.589 44.532 45.100 0.035 0.000 1.039 65 G HN 0.664 nan 8.290 nan 0.000 0.523 66 R N -2.143 118.390 120.500 0.054 0.000 2.626 66 R HA 0.358 4.698 4.340 0.001 0.000 0.274 66 R C -1.173 175.126 176.300 -0.002 0.000 1.031 66 R CA -0.533 55.615 56.100 0.080 0.000 0.898 66 R CB 1.181 31.615 30.300 0.223 0.000 1.222 66 R HN 0.501 nan 8.270 nan 0.000 0.455 67 c N 4.585 123.186 118.600 0.001 0.000 2.773 67 c HA 0.238 4.809 4.570 0.001 0.000 0.442 67 c C 1.811 175.837 174.090 -0.106 0.000 1.028 67 c CA 0.331 56.628 56.329 -0.052 0.000 1.164 67 c CB -1.545 40.954 42.510 -0.019 0.000 1.593 67 c HN 0.824 nan 8.230 nan 0.000 0.557 68 A N 2.080 124.702 122.820 -0.331 0.000 2.019 68 A HA 0.328 4.648 4.320 0.001 0.000 0.219 68 A C 1.204 178.552 177.584 -0.394 0.000 1.164 68 A CA 1.740 53.292 52.037 -0.809 0.000 0.644 68 A CB 0.022 18.147 19.000 -1.458 0.000 0.805 68 A HN 0.974 nan 8.150 nan 0.000 0.449 69 A N -2.593 120.088 122.820 -0.231 0.000 2.602 69 A HA 0.682 5.003 4.320 0.001 0.000 0.290 69 A C -0.139 177.393 177.584 -0.088 0.000 1.114 69 A CA -0.147 51.815 52.037 -0.126 0.000 0.683 69 A CB -0.008 18.907 19.000 -0.142 0.000 1.281 69 A HN 1.450 nan 8.150 nan 0.000 0.416 70 A N -0.123 122.663 122.820 -0.057 0.000 2.515 70 A HA 0.499 4.820 4.320 0.001 0.000 0.263 70 A C 1.474 179.025 177.584 -0.055 0.000 1.096 70 A CA 1.070 53.081 52.037 -0.044 0.000 0.769 70 A CB -1.208 17.774 19.000 -0.030 0.000 1.040 70 A HN 2.817 nan 8.150 nan 0.000 0.505 71 G N 1.620 110.389 108.800 -0.051 0.000 2.136 71 G HA2 -0.195 3.765 3.960 0.001 0.000 0.242 71 G HA3 -0.195 3.765 3.960 0.001 0.000 0.242 71 G C -0.092 174.768 174.900 -0.066 0.000 0.989 71 G CA 0.380 45.449 45.100 -0.052 0.000 0.682 71 G HN 0.991 nan 8.290 nan 0.000 0.522 72 I N -0.245 120.274 120.570 -0.084 0.000 2.571 72 I HA 0.412 4.583 4.170 0.001 0.000 0.289 72 I C -0.140 175.906 176.117 -0.118 0.000 1.115 72 I CA -0.976 60.261 61.300 -0.104 0.000 1.045 72 I CB 2.158 40.077 38.000 -0.135 0.000 1.238 72 I HN 0.166 nan 8.210 nan 0.000 0.424 73 c N 6.766 125.310 118.600 -0.094 0.000 2.281 73 c HA 0.779 5.350 4.570 0.001 0.000 0.325 73 c C -0.060 173.976 174.090 -0.090 0.000 1.282 73 c CA -0.190 56.088 56.329 -0.084 0.000 1.640 73 c CB -0.711 41.771 42.510 -0.047 0.000 2.288 73 c HN 0.904 nan 8.230 nan 0.000 0.507 74 c N 6.396 124.930 118.600 -0.111 0.000 2.626 74 c HA 0.678 5.248 4.570 0.001 0.000 0.310 74 c C 0.057 174.149 174.090 0.004 0.000 1.191 74 c CA -0.639 55.644 56.329 -0.077 0.000 1.517 74 c CB 1.293 43.715 42.510 -0.147 0.000 2.102 74 c HN 1.011 nan 8.230 nan 0.000 0.479 75 N N 0.602 119.319 118.700 0.030 0.000 2.823 75 N HA 0.313 5.054 4.740 0.001 0.000 0.324 75 N C 0.559 176.120 175.510 0.086 0.000 1.336 75 N CA -0.489 52.598 53.050 0.062 0.000 0.861 75 N CB 0.125 38.634 38.487 0.037 0.000 1.157 75 N HN 0.691 nan 8.380 nan 0.000 0.585 76 D N -1.690 118.754 120.400 0.073 0.000 2.371 76 D HA -0.150 4.491 4.640 0.001 0.000 0.221 76 D C 0.400 176.734 176.300 0.057 0.000 0.986 76 D CA 0.868 54.913 54.000 0.075 0.000 0.899 76 D CB -0.146 40.683 40.800 0.049 0.000 0.902 76 D HN 0.905 nan 8.370 nan 0.000 0.530 77 E N -0.218 120.007 120.200 0.042 0.000 2.639 77 E HA 0.109 4.459 4.350 0.001 0.000 0.225 77 E C 0.145 176.759 176.600 0.024 0.000 0.921 77 E CA -0.394 56.025 56.400 0.031 0.000 1.184 77 E CB 0.474 30.186 29.700 0.020 0.000 1.160 77 E HN 0.160 nan 8.360 nan 0.000 0.547 78 S N -0.499 115.212 115.700 0.019 0.000 2.638 78 S HA 0.736 5.206 4.470 0.001 0.000 0.274 78 S C -0.884 173.710 174.600 -0.011 0.000 1.157 78 S CA -0.788 57.414 58.200 0.004 0.000 0.826 78 S CB 1.978 65.178 63.200 0.000 0.000 1.139 78 S HN 0.202 nan 8.310 nan 0.000 0.474 79 c N 1.277 119.861 118.600 -0.026 0.000 2.686 79 c HA 0.859 5.429 4.570 0.001 0.000 0.318 79 c C -0.723 173.339 174.090 -0.047 0.000 1.160 79 c CA -0.403 55.895 56.329 -0.051 0.000 1.396 79 c CB 1.100 43.567 42.510 -0.072 0.000 1.924 79 c HN 0.840 nan 8.230 nan 0.000 0.471 80 V N 1.565 121.448 119.914 -0.052 0.000 2.876 80 V HA 0.630 4.750 4.120 0.001 0.000 0.312 80 V C 0.194 176.257 176.094 -0.052 0.000 1.085 80 V CA -0.576 61.697 62.300 -0.044 0.000 0.945 80 V CB 2.322 34.126 31.823 -0.032 0.000 1.017 80 V HN 0.935 nan 8.190 nan 0.000 0.428 81 T N 0.148 114.674 114.554 -0.047 0.000 2.779 81 T HA 0.533 4.883 4.350 0.001 0.000 0.296 81 T C -0.420 174.256 174.700 -0.040 0.000 0.938 81 T CA -0.248 61.823 62.100 -0.048 0.000 1.119 81 T CB 0.950 69.792 68.868 -0.043 0.000 0.891 81 T HN 0.791 nan 8.240 nan 0.000 0.526 82 E N 3.737 123.912 120.200 -0.042 0.000 2.244 82 E HA 0.420 4.770 4.350 0.001 0.000 0.260 82 E C -2.372 174.210 176.600 -0.030 0.000 0.884 82 E CA -2.462 53.919 56.400 -0.033 0.000 0.777 82 E CB 1.860 31.541 29.700 -0.032 0.000 1.197 82 E HN 0.249 nan 8.360 nan 0.000 0.416 83 P HA -0.178 nan 4.420 nan 0.000 0.216 83 P C 0.768 178.057 177.300 -0.018 0.000 1.150 83 P CA 0.869 63.956 63.100 -0.021 0.000 0.837 83 P CB 0.327 32.017 31.700 -0.017 0.000 0.786 84 E N -0.755 119.435 120.200 -0.017 0.000 2.401 84 E HA -0.157 4.194 4.350 0.001 0.000 0.199 84 E C 0.652 177.244 176.600 -0.014 0.000 1.023 84 E CA 0.689 57.081 56.400 -0.013 0.000 0.859 84 E CB -0.441 29.253 29.700 -0.011 0.000 0.780 84 E HN 0.195 nan 8.360 nan 0.000 0.523 85 c N 1.225 119.813 118.600 -0.021 0.000 2.697 85 c HA 0.253 4.823 4.570 0.001 0.000 0.267 85 c C 1.173 175.250 174.090 -0.022 0.000 1.278 85 c CA -0.483 55.832 56.329 -0.024 0.000 1.708 85 c CB -1.012 41.474 42.510 -0.039 0.000 1.860 85 c HN 0.221 nan 8.230 nan 0.000 0.589 86 R N 0.000 120.489 120.500 -0.019 0.000 2.786 86 R HA 0.000 4.340 4.340 0.001 0.000 0.208 86 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 86 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 86 R HN 0.000 nan 8.270 nan 0.000 0.535