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 1kdi_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKVEVGDEVG NFKFYPDSIT VSAGEAVEFT LVGETGHNIV FDIPAGAPGT DATA SEQUENCE VASELKAASM DENDLLSEDE PSFKAKVSTP GTYTFYCTPH KSANMKGTLT DATA SEQUENCE VK 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 0.000 177.498 177.584 -0.144 0.000 1.274 1 A CA 0.000 51.978 52.037 -0.099 0.000 0.836 1 A CB 0.000 18.939 19.000 -0.103 0.000 0.831 2 K N -0.034 120.296 120.400 -0.117 0.000 2.427 2 K HA 0.719 5.039 4.320 0.000 0.000 0.252 2 K C -1.541 175.006 176.600 -0.088 0.000 0.931 2 K CA -0.421 55.797 56.287 -0.116 0.000 0.793 2 K CB 2.482 34.955 32.500 -0.046 0.000 1.211 2 K HN 0.622 nan 8.250 nan 0.000 0.426 3 V N 2.317 122.164 119.914 -0.110 0.000 2.709 3 V HA 0.329 4.450 4.120 0.000 0.000 0.308 3 V C -0.750 175.464 176.094 0.200 0.000 1.062 3 V CA -0.929 61.402 62.300 0.052 0.000 0.901 3 V CB 1.971 33.793 31.823 -0.000 0.000 1.003 3 V HN 0.715 nan 8.190 nan 0.000 0.425 4 E N 2.382 122.749 120.200 0.278 0.000 2.227 4 E HA 0.525 4.876 4.350 0.000 0.000 0.282 4 E C -1.214 175.597 176.600 0.351 0.000 1.015 4 E CA -0.496 56.078 56.400 0.289 0.000 0.823 4 E CB 2.233 32.091 29.700 0.263 0.000 1.081 4 E HN 0.440 nan 8.360 nan 0.000 0.396 5 V N 3.309 123.385 119.914 0.270 0.000 2.334 5 V HA 0.518 4.638 4.120 0.000 0.000 0.281 5 V C 0.586 176.671 176.094 -0.016 0.000 1.016 5 V CA 0.018 62.368 62.300 0.083 0.000 0.832 5 V CB 0.462 32.383 31.823 0.163 0.000 0.999 5 V HN 0.981 nan 8.190 nan 0.000 0.439 6 G N 5.141 113.833 108.800 -0.179 0.000 2.741 6 G HA2 -0.013 3.948 3.960 0.000 0.000 0.222 6 G HA3 -0.013 3.948 3.960 0.000 0.000 0.222 6 G C -0.818 174.222 174.900 0.235 0.000 1.364 6 G CA 0.150 45.257 45.100 0.012 0.000 0.866 6 G HN 1.173 nan 8.290 nan 0.000 0.555 7 D N -2.328 118.191 120.400 0.198 0.000 2.664 7 D HA 0.523 5.163 4.640 0.000 0.000 0.292 7 D C 0.557 176.900 176.300 0.071 0.000 1.214 7 D CA -0.300 53.769 54.000 0.115 0.000 0.932 7 D CB 0.350 41.199 40.800 0.081 0.000 1.420 7 D HN 0.477 nan 8.370 nan 0.000 0.471 8 E N -1.006 119.210 120.200 0.027 0.000 2.418 8 E HA 0.041 4.391 4.350 0.000 0.000 0.197 8 E C 1.007 177.612 176.600 0.009 0.000 1.026 8 E CA 0.344 56.756 56.400 0.020 0.000 0.862 8 E CB 0.189 29.892 29.700 0.005 0.000 0.799 8 E HN 0.249 nan 8.360 nan 0.000 0.518 9 V N -0.272 119.641 119.914 -0.001 0.000 3.649 9 V HA 0.126 4.246 4.120 0.000 0.000 0.275 9 V C 1.205 177.275 176.094 -0.040 0.000 1.281 9 V CA 0.717 63.004 62.300 -0.021 0.000 1.143 9 V CB 0.040 31.845 31.823 -0.030 0.000 0.892 9 V HN 0.427 nan 8.190 nan 0.000 0.441 10 G N 1.306 110.098 108.800 -0.014 0.000 2.176 10 G HA2 -0.249 3.712 3.960 0.000 0.000 0.252 10 G HA3 -0.249 3.712 3.960 0.000 0.000 0.252 10 G C 0.030 174.783 174.900 -0.245 0.000 1.024 10 G CA 0.115 45.185 45.100 -0.049 0.000 0.755 10 G HN 0.488 nan 8.290 nan 0.000 0.507 11 N N -0.234 118.358 118.700 -0.180 0.000 2.530 11 N HA 0.445 5.185 4.740 0.000 0.000 0.277 11 N C -0.172 175.235 175.510 -0.171 0.000 1.168 11 N CA -0.013 52.864 53.050 -0.289 0.000 0.979 11 N CB 0.309 38.750 38.487 -0.076 0.000 1.141 11 N HN -0.004 nan 8.380 nan 0.000 0.459 12 F N 1.744 121.604 119.950 -0.149 0.000 2.467 12 F HA 0.388 4.915 4.527 0.001 0.000 0.349 12 F C 0.641 176.251 175.800 -0.316 0.000 1.182 12 F CA -0.416 57.433 58.000 -0.251 0.000 1.279 12 F CB -0.278 38.565 39.000 -0.262 0.000 1.626 12 F HN 0.055 nan 8.300 nan 0.000 0.596 13 K N 0.785 120.997 120.400 -0.314 0.000 2.508 13 K HA 0.553 4.873 4.320 0.000 0.000 0.260 13 K C -1.379 174.764 176.600 -0.761 0.000 0.949 13 K CA -0.815 55.166 56.287 -0.511 0.000 0.834 13 K CB 2.459 34.593 32.500 -0.610 0.000 1.365 13 K HN -0.023 nan 8.250 nan 0.000 0.437 14 F N 1.377 121.111 119.950 -0.360 0.000 2.404 14 F HA 0.357 4.884 4.527 0.001 0.000 0.339 14 F C -0.390 175.206 175.800 -0.339 0.000 1.105 14 F CA -0.212 57.686 58.000 -0.171 0.000 1.087 14 F CB 0.734 39.806 39.000 0.120 0.000 1.143 14 F HN 0.306 nan 8.300 nan 0.000 0.491 15 Y N 3.521 123.993 120.300 0.287 0.000 2.426 15 Y HA 0.359 4.909 4.550 0.001 0.000 0.325 15 Y C -2.321 173.678 175.900 0.166 0.000 0.989 15 Y CA -2.861 55.343 58.100 0.173 0.000 1.284 15 Y CB 0.781 39.303 38.460 0.102 0.000 1.104 15 Y HN 0.332 nan 8.280 nan 0.000 0.481 16 P HA 0.155 nan 4.420 nan 0.000 0.278 16 P C -0.076 177.349 177.300 0.209 0.000 1.258 16 P CA -0.411 62.820 63.100 0.217 0.000 0.811 16 P CB 1.493 33.285 31.700 0.154 0.000 1.063 17 D N -2.189 118.294 120.400 0.138 0.000 2.342 17 D HA 0.141 4.781 4.640 0.000 0.000 0.221 17 D C -0.208 176.117 176.300 0.042 0.000 1.101 17 D CA -0.279 53.783 54.000 0.103 0.000 0.837 17 D CB -0.232 40.589 40.800 0.035 0.000 0.938 17 D HN 0.118 nan 8.370 nan 0.000 0.508 18 S N 0.284 116.040 115.700 0.094 0.000 2.649 18 S HA 0.559 5.029 4.470 0.000 0.000 0.274 18 S C -1.643 173.021 174.600 0.107 0.000 1.176 18 S CA -0.850 57.399 58.200 0.081 0.000 0.988 18 S CB 0.374 63.602 63.200 0.046 0.000 1.071 18 S HN 0.215 nan 8.310 nan 0.000 0.478 19 I N 2.067 122.715 120.570 0.131 0.000 2.686 19 I HA 0.586 4.756 4.170 0.000 0.000 0.295 19 I C -0.460 175.714 176.117 0.095 0.000 1.114 19 I CA -0.685 60.677 61.300 0.103 0.000 1.038 19 I CB 1.208 39.260 38.000 0.087 0.000 1.238 19 I HN 0.413 nan 8.210 nan 0.000 0.420 20 T N 4.776 119.367 114.554 0.061 0.000 2.812 20 T HA 0.712 5.062 4.350 0.000 0.000 0.282 20 T C -0.046 174.675 174.700 0.036 0.000 0.990 20 T CA -0.535 61.596 62.100 0.052 0.000 0.960 20 T CB 2.131 71.020 68.868 0.036 0.000 0.948 20 T HN 0.669 nan 8.240 nan 0.000 0.438 21 V N 0.362 120.299 119.914 0.039 0.000 3.141 21 V HA 0.859 4.979 4.120 0.000 0.000 0.312 21 V C -0.156 175.950 176.094 0.020 0.000 1.157 21 V CA -1.049 61.262 62.300 0.019 0.000 1.041 21 V CB 1.995 33.822 31.823 0.007 0.000 1.071 21 V HN 0.755 nan 8.190 nan 0.000 0.441 22 S N 1.163 116.867 115.700 0.007 0.000 2.610 22 S HA 0.720 5.190 4.470 0.000 0.000 0.273 22 S C 0.504 175.106 174.600 0.004 0.000 1.274 22 S CA 0.030 58.233 58.200 0.006 0.000 1.023 22 S CB 1.314 64.512 63.200 -0.002 0.000 0.962 22 S HN 1.674 nan 8.310 nan 0.000 0.523 23 A N 1.161 123.985 122.820 0.007 0.000 2.580 23 A HA 0.434 4.754 4.320 0.000 0.000 0.244 23 A C 1.564 179.138 177.584 -0.015 0.000 1.045 23 A CA 0.408 52.446 52.037 0.001 0.000 0.761 23 A CB -1.373 17.629 19.000 0.004 0.000 0.962 23 A HN 1.893 nan 8.150 nan 0.000 0.512 24 G N 1.300 110.083 108.800 -0.029 0.000 2.184 24 G HA2 -0.284 3.676 3.960 0.000 0.000 0.264 24 G HA3 -0.284 3.676 3.960 0.000 0.000 0.264 24 G C 0.249 175.122 174.900 -0.044 0.000 0.975 24 G CA 0.605 45.681 45.100 -0.041 0.000 0.642 24 G HN 1.200 nan 8.290 nan 0.000 0.536 25 E N 1.138 121.314 120.200 -0.039 0.000 2.265 25 E HA 0.540 4.890 4.350 0.000 0.000 0.272 25 E C 0.975 177.534 176.600 -0.068 0.000 1.067 25 E CA -0.026 56.346 56.400 -0.046 0.000 0.900 25 E CB 0.331 30.010 29.700 -0.035 0.000 1.017 25 E HN 0.769 nan 8.360 nan 0.000 0.431 26 A N 3.907 126.679 122.820 -0.081 0.000 2.531 26 A HA 0.163 4.484 4.320 0.000 0.000 0.236 26 A C -0.076 177.422 177.584 -0.144 0.000 1.062 26 A CA -0.142 51.827 52.037 -0.113 0.000 0.760 26 A CB 0.660 19.595 19.000 -0.110 0.000 0.995 26 A HN 0.567 nan 8.150 nan 0.000 0.501 27 V N 2.345 122.139 119.914 -0.201 0.000 2.409 27 V HA 0.543 4.664 4.120 0.000 0.000 0.291 27 V C -0.228 175.608 176.094 -0.431 0.000 1.020 27 V CA -0.572 61.533 62.300 -0.324 0.000 0.848 27 V CB 1.346 32.954 31.823 -0.357 0.000 0.990 27 V HN 0.947 nan 8.190 nan 0.000 0.430 28 E N 5.546 125.529 120.200 -0.362 0.000 2.115 28 E HA 0.405 4.755 4.350 0.000 0.000 0.282 28 E C -1.432 175.010 176.600 -0.264 0.000 0.987 28 E CA -0.639 55.620 56.400 -0.236 0.000 0.797 28 E CB 0.852 30.484 29.700 -0.114 0.000 1.086 28 E HN 0.730 nan 8.360 nan 0.000 0.397 29 F N 2.401 122.359 119.950 0.014 0.000 2.404 29 F HA 0.278 4.805 4.527 0.000 0.000 0.345 29 F C 0.466 176.341 175.800 0.124 0.000 1.110 29 F CA -0.227 57.833 58.000 0.100 0.000 1.130 29 F CB 1.819 40.919 39.000 0.166 0.000 1.129 29 F HN 0.182 nan 8.300 nan 0.000 0.500 30 T N 4.689 119.415 114.554 0.288 0.000 2.848 30 T HA 0.386 4.736 4.350 0.000 0.000 0.285 30 T C -0.881 173.948 174.700 0.215 0.000 0.995 30 T CA -0.597 61.628 62.100 0.208 0.000 0.970 30 T CB 1.587 70.535 68.868 0.134 0.000 0.976 30 T HN 0.355 nan 8.240 nan 0.000 0.441 31 L N 4.422 125.759 121.223 0.191 0.000 2.367 31 L HA 0.543 4.883 4.340 0.000 0.000 0.275 31 L C -0.802 176.159 176.870 0.150 0.000 1.129 31 L CA 0.182 55.133 54.840 0.185 0.000 0.839 31 L CB 0.445 42.604 42.059 0.167 0.000 1.133 31 L HN 0.454 nan 8.230 nan 0.000 0.453 32 V N 5.485 125.492 119.914 0.154 0.000 2.540 32 V HA 0.938 5.058 4.120 0.000 0.000 0.302 32 V C 0.462 176.630 176.094 0.123 0.000 1.035 32 V CA 0.154 62.524 62.300 0.117 0.000 0.873 32 V CB 0.663 32.549 31.823 0.104 0.000 0.992 32 V HN 1.189 nan 8.190 nan 0.000 0.428 33 G N 4.162 113.016 108.800 0.090 0.000 2.566 33 G HA2 -0.105 3.856 3.960 0.000 0.000 0.599 33 G HA3 -0.105 3.856 3.960 0.000 0.000 0.599 33 G C -0.026 174.918 174.900 0.074 0.000 1.292 33 G CA 0.090 45.239 45.100 0.081 0.000 0.922 33 G HN 0.643 nan 8.290 nan 0.000 0.514 34 E N -0.627 119.608 120.200 0.058 0.000 2.452 34 E HA 0.113 4.464 4.350 0.000 0.000 0.197 34 E C 0.719 177.335 176.600 0.026 0.000 1.022 34 E CA 0.585 57.008 56.400 0.040 0.000 0.890 34 E CB 0.304 30.021 29.700 0.029 0.000 0.918 34 E HN 0.459 nan 8.360 nan 0.000 0.496 35 T N 1.459 116.027 114.554 0.025 0.000 2.834 35 T HA 0.250 4.601 4.350 0.000 0.000 0.298 35 T C 0.358 174.944 174.700 -0.190 0.000 0.966 35 T CA -0.226 61.839 62.100 -0.058 0.000 1.141 35 T CB 1.213 70.071 68.868 -0.016 0.000 0.905 35 T HN 0.091 nan 8.240 nan 0.000 0.535 36 G N 2.617 111.305 108.800 -0.187 0.000 2.467 36 G HA2 0.463 4.423 3.960 0.000 0.000 0.257 36 G HA3 0.463 4.423 3.960 0.000 0.000 0.257 36 G C -0.579 174.133 174.900 -0.314 0.000 1.227 36 G CA -0.367 44.641 45.100 -0.153 0.000 0.835 36 G HN 0.770 nan 8.290 nan 0.000 0.556 37 H N 0.056 119.146 119.070 0.033 0.000 2.990 37 H HA 0.360 4.916 4.556 0.000 0.000 0.336 37 H C -0.356 174.954 175.328 -0.030 0.000 1.306 37 H CA -0.665 55.394 56.048 0.017 0.000 1.118 37 H CB 2.586 32.355 29.762 0.012 0.000 1.856 37 H HN 0.699 nan 8.280 nan 0.000 0.538 38 N N 0.372 119.124 118.700 0.087 0.000 3.157 38 N HA 0.415 5.155 4.740 0.000 0.000 0.291 38 N C -1.394 174.056 175.510 -0.100 0.000 1.515 38 N CA -0.772 52.240 53.050 -0.063 0.000 0.807 38 N CB 1.839 40.236 38.487 -0.150 0.000 1.672 38 N HN 0.540 nan 8.380 nan 0.000 0.592 39 I N -0.959 119.411 120.570 -0.332 0.000 2.548 39 I HA 0.670 4.841 4.170 0.000 0.000 0.287 39 I C -1.921 173.888 176.117 -0.512 0.000 1.103 39 I CA -0.556 60.468 61.300 -0.461 0.000 1.049 39 I CB 1.813 39.290 38.000 -0.872 0.000 1.232 39 I HN 0.295 nan 8.210 nan 0.000 0.429 40 V N 7.693 127.261 119.914 -0.576 0.000 2.531 40 V HA 0.488 4.608 4.120 0.000 0.000 0.301 40 V C -0.497 175.253 176.094 -0.572 0.000 1.034 40 V CA -0.411 61.575 62.300 -0.522 0.000 0.865 40 V CB 1.610 33.053 31.823 -0.633 0.000 0.995 40 V HN 0.589 nan 8.190 nan 0.000 0.424 41 F N 2.130 121.974 119.950 -0.177 0.000 2.399 41 F HA 0.326 4.853 4.527 0.001 0.000 0.342 41 F C 0.978 176.816 175.800 0.064 0.000 1.106 41 F CA -0.088 57.906 58.000 -0.011 0.000 1.196 41 F CB 0.642 39.654 39.000 0.020 0.000 1.163 41 F HN 0.435 nan 8.300 nan 0.000 0.547 42 D N 2.983 123.594 120.400 0.352 0.000 2.382 42 D HA 0.240 4.880 4.640 0.000 0.000 0.245 42 D C -0.243 176.223 176.300 0.276 0.000 1.120 42 D CA 0.194 54.394 54.000 0.333 0.000 0.890 42 D CB 0.962 41.941 40.800 0.298 0.000 1.201 42 D HN 0.289 nan 8.370 nan 0.000 0.433 43 I N 4.372 125.061 120.570 0.199 0.000 2.330 43 I HA 0.178 4.348 4.170 0.000 0.000 0.289 43 I C -1.964 174.237 176.117 0.140 0.000 1.001 43 I CA -1.903 59.489 61.300 0.153 0.000 1.193 43 I CB 1.470 39.533 38.000 0.104 0.000 1.345 43 I HN 0.072 nan 8.210 nan 0.000 0.461 44 P HA 0.117 nan 4.420 nan 0.000 0.267 44 P C -0.387 176.965 177.300 0.086 0.000 1.209 44 P CA -0.251 62.924 63.100 0.125 0.000 0.763 44 P CB 0.574 32.361 31.700 0.145 0.000 0.816 45 A N 3.045 125.904 122.820 0.065 0.000 2.450 45 A HA 0.495 4.816 4.320 0.000 0.000 0.255 45 A C 1.480 179.090 177.584 0.043 0.000 1.096 45 A CA 0.583 52.649 52.037 0.049 0.000 0.778 45 A CB -0.736 18.286 19.000 0.037 0.000 1.031 45 A HN 0.879 nan 8.150 nan 0.000 0.494 46 G N 0.752 109.576 108.800 0.039 0.000 2.213 46 G HA2 0.171 4.131 3.960 0.000 0.000 0.226 46 G HA3 0.171 4.131 3.960 0.000 0.000 0.226 46 G C 0.645 175.568 174.900 0.039 0.000 0.992 46 G CA 0.212 45.333 45.100 0.034 0.000 0.632 46 G HN 2.206 nan 8.290 nan 0.000 0.511 47 A N 2.193 125.044 122.820 0.052 0.000 2.546 47 A HA 0.534 4.855 4.320 0.000 0.000 0.243 47 A C -0.465 177.143 177.584 0.040 0.000 1.063 47 A CA 0.241 52.313 52.037 0.058 0.000 0.757 47 A CB -0.187 18.859 19.000 0.076 0.000 0.991 47 A HN 0.468 nan 8.150 nan 0.000 0.503 48 P HA 0.011 nan 4.420 nan 0.000 0.267 48 P C 1.156 178.466 177.300 0.016 0.000 1.201 48 P CA 0.590 63.703 63.100 0.023 0.000 0.775 48 P CB 0.416 32.129 31.700 0.022 0.000 0.854 49 G N 1.427 110.233 108.800 0.010 0.000 2.479 49 G HA2 -0.247 3.713 3.960 0.000 0.000 0.220 49 G HA3 -0.247 3.713 3.960 0.000 0.000 0.220 49 G C 1.375 176.273 174.900 -0.004 0.000 1.115 49 G CA 1.301 46.404 45.100 0.004 0.000 0.757 49 G HN 0.660 nan 8.290 nan 0.000 0.560 50 T N -0.931 113.620 114.554 -0.005 0.000 2.812 50 T HA -0.048 4.302 4.350 0.000 0.000 0.264 50 T C 2.293 176.973 174.700 -0.033 0.000 1.042 50 T CA 1.171 63.261 62.100 -0.017 0.000 1.140 50 T CB -0.372 68.490 68.868 -0.012 0.000 0.870 50 T HN 0.011 nan 8.240 nan 0.000 0.445 51 V N 2.261 122.162 119.914 -0.022 0.000 2.358 51 V HA -0.042 4.079 4.120 0.000 0.000 0.246 51 V C 3.262 179.317 176.094 -0.065 0.000 1.047 51 V CA 1.580 63.853 62.300 -0.045 0.000 1.035 51 V CB -1.421 30.416 31.823 0.023 0.000 0.658 51 V HN 0.666 nan 8.190 nan 0.000 0.452 52 A N -0.225 122.580 122.820 -0.024 0.000 1.902 52 A HA -0.212 4.108 4.320 0.000 0.000 0.217 52 A C 2.478 180.041 177.584 -0.034 0.000 1.181 52 A CA 2.277 54.303 52.037 -0.018 0.000 0.623 52 A CB -0.730 18.274 19.000 0.006 0.000 0.818 52 A HN 0.513 nan 8.150 nan 0.000 0.443 53 S N -0.733 114.946 115.700 -0.035 0.000 2.382 53 S HA -0.179 4.291 4.470 0.000 0.000 0.228 53 S C 1.922 176.484 174.600 -0.064 0.000 1.027 53 S CA 1.450 59.627 58.200 -0.038 0.000 0.991 53 S CB -0.233 62.949 63.200 -0.030 0.000 0.823 53 S HN 0.771 nan 8.310 nan 0.000 0.469 54 E N 0.590 120.730 120.200 -0.100 0.000 2.047 54 E HA -0.120 4.230 4.350 0.000 0.000 0.191 54 E C 1.809 178.278 176.600 -0.218 0.000 0.987 54 E CA 0.777 57.086 56.400 -0.152 0.000 0.799 54 E CB -0.071 29.523 29.700 -0.177 0.000 0.752 54 E HN 0.208 nan 8.360 nan 0.000 0.449 55 L N 1.449 122.520 121.223 -0.254 0.000 2.046 55 L HA -0.139 4.201 4.340 0.000 0.000 0.208 55 L C 2.204 179.019 176.870 -0.093 0.000 1.077 55 L CA 1.696 56.361 54.840 -0.292 0.000 0.747 55 L CB -0.537 41.393 42.059 -0.215 0.000 0.896 55 L HN 0.060 nan 8.230 nan 0.000 0.432 56 K N -0.961 119.416 120.400 -0.039 0.000 2.025 56 K HA -0.093 4.227 4.320 0.000 0.000 0.207 56 K C 2.051 178.663 176.600 0.020 0.000 1.049 56 K CA 1.335 57.628 56.287 0.009 0.000 0.933 56 K CB -0.298 32.205 32.500 0.005 0.000 0.714 56 K HN 0.296 nan 8.250 nan 0.000 0.438 57 A N 1.182 123.999 122.820 -0.005 0.000 2.070 57 A HA -0.074 4.246 4.320 0.000 0.000 0.220 57 A C 2.046 179.671 177.584 0.068 0.000 1.159 57 A CA 1.693 53.742 52.037 0.020 0.000 0.656 57 A CB -0.395 18.595 19.000 -0.016 0.000 0.800 57 A HN 0.334 nan 8.150 nan 0.000 0.453 58 A N -0.776 122.060 122.820 0.027 0.000 2.302 58 A HA 0.478 4.798 4.320 0.000 0.000 0.219 58 A C 0.781 178.632 177.584 0.446 0.000 1.243 58 A CA 0.266 52.368 52.037 0.108 0.000 0.856 58 A CB -0.167 18.673 19.000 -0.267 0.000 0.893 58 A HN 0.280 nan 8.150 nan 0.000 0.491 59 S N -0.356 115.527 115.700 0.305 0.000 2.578 59 S HA 0.630 5.100 4.470 0.000 0.000 0.301 59 S C -0.142 174.402 174.600 -0.094 0.000 1.091 59 S CA -0.470 57.820 58.200 0.151 0.000 1.032 59 S CB 1.304 64.551 63.200 0.078 0.000 1.064 59 S HN 0.453 nan 8.310 nan 0.000 0.508 60 M N 2.014 121.345 119.600 -0.447 0.000 2.255 60 M HA 0.216 4.697 4.480 0.000 0.000 0.336 60 M C 0.049 176.202 176.300 -0.244 0.000 1.135 60 M CA -0.412 54.578 55.300 -0.516 0.000 1.145 60 M CB 0.484 32.690 32.600 -0.657 0.000 1.473 60 M HN 0.616 nan 8.290 nan 0.000 0.462 61 D N 1.211 121.507 120.400 -0.172 0.000 2.362 61 D HA -0.057 4.583 4.640 0.000 0.000 0.242 61 D C 1.074 177.312 176.300 -0.103 0.000 1.132 61 D CA 0.142 54.082 54.000 -0.101 0.000 0.907 61 D CB 0.782 41.541 40.800 -0.069 0.000 1.195 61 D HN 0.666 nan 8.370 nan 0.000 0.429 62 E N 2.666 122.825 120.200 -0.068 0.000 2.136 62 E HA -0.366 3.984 4.350 0.000 0.000 0.202 62 E C 0.476 177.040 176.600 -0.061 0.000 1.019 62 E CA 1.335 57.702 56.400 -0.055 0.000 0.819 62 E CB -0.125 29.556 29.700 -0.031 0.000 0.739 62 E HN 0.490 nan 8.360 nan 0.000 0.458 63 N N 0.984 119.651 118.700 -0.054 0.000 2.389 63 N HA 0.009 4.749 4.740 0.000 0.000 0.237 63 N C -1.356 174.120 175.510 -0.056 0.000 1.148 63 N CA -0.016 53.004 53.050 -0.049 0.000 0.854 63 N CB 0.262 38.727 38.487 -0.036 0.000 1.115 63 N HN 0.047 nan 8.380 nan 0.000 0.492 64 D N 0.174 120.528 120.400 -0.077 0.000 2.649 64 D HA 0.366 5.006 4.640 0.000 0.000 0.249 64 D C -1.102 175.141 176.300 -0.094 0.000 1.112 64 D CA -0.333 53.617 54.000 -0.085 0.000 0.850 64 D CB 1.372 42.102 40.800 -0.116 0.000 1.399 64 D HN 0.060 nan 8.370 nan 0.000 0.503 65 L N 2.992 124.174 121.223 -0.067 0.000 2.401 65 L HA 0.449 4.790 4.340 0.000 0.000 0.266 65 L C -0.088 176.769 176.870 -0.023 0.000 0.991 65 L CA -0.943 53.864 54.840 -0.055 0.000 0.818 65 L CB 2.319 44.346 42.059 -0.054 0.000 1.321 65 L HN 0.233 nan 8.230 nan 0.000 0.413 66 L N 2.028 123.256 121.223 0.008 0.000 2.461 66 L HA 0.371 4.711 4.340 0.000 0.000 0.272 66 L C 0.452 177.350 176.870 0.046 0.000 1.197 66 L CA 0.326 55.198 54.840 0.052 0.000 0.836 66 L CB 1.118 43.242 42.059 0.109 0.000 1.105 66 L HN 0.780 nan 8.230 nan 0.000 0.477 67 S N -0.203 115.527 115.700 0.050 0.000 2.671 67 S HA 0.300 4.770 4.470 0.000 0.000 0.277 67 S C 0.245 174.874 174.600 0.048 0.000 1.165 67 S CA -0.932 57.290 58.200 0.037 0.000 0.822 67 S CB 1.343 64.555 63.200 0.021 0.000 1.150 67 S HN 0.621 nan 8.310 nan 0.000 0.479 68 E N 0.153 120.378 120.200 0.040 0.000 2.333 68 E HA -0.101 4.249 4.350 0.000 0.000 0.198 68 E C 0.220 176.842 176.600 0.038 0.000 1.007 68 E CA 1.147 57.571 56.400 0.041 0.000 0.845 68 E CB -0.152 29.568 29.700 0.033 0.000 0.766 68 E HN 0.529 nan 8.360 nan 0.000 0.507 69 D N 0.167 120.587 120.400 0.033 0.000 2.354 69 D HA -0.025 4.616 4.640 0.000 0.000 0.209 69 D C 0.388 176.711 176.300 0.037 0.000 1.015 69 D CA 0.502 54.520 54.000 0.031 0.000 0.867 69 D CB 0.390 41.203 40.800 0.022 0.000 0.933 69 D HN 0.079 nan 8.370 nan 0.000 0.520 70 E N 1.150 121.378 120.200 0.046 0.000 3.132 70 E HA 0.108 4.458 4.350 0.000 0.000 0.241 70 E C -2.266 174.381 176.600 0.079 0.000 1.196 70 E CA -1.394 55.041 56.400 0.059 0.000 0.869 70 E CB 1.609 31.340 29.700 0.052 0.000 1.387 70 E HN -0.085 nan 8.360 nan 0.000 0.393 71 P HA 0.035 nan 4.420 nan 0.000 0.245 71 P C 0.057 177.439 177.300 0.137 0.000 1.206 71 P CA 0.302 63.464 63.100 0.103 0.000 0.781 71 P CB 0.399 32.151 31.700 0.085 0.000 0.994 72 S N -0.601 115.187 115.700 0.147 0.000 2.632 72 S HA 0.708 5.179 4.470 0.000 0.000 0.289 72 S C -1.263 173.501 174.600 0.273 0.000 1.115 72 S CA -0.745 57.572 58.200 0.196 0.000 0.889 72 S CB 1.754 65.034 63.200 0.133 0.000 1.116 72 S HN -0.026 nan 8.310 nan 0.000 0.486 73 F N 0.632 120.669 119.950 0.145 0.000 2.574 73 F HA 0.640 5.167 4.527 0.000 0.000 0.313 73 F C -1.304 174.617 175.800 0.202 0.000 1.130 73 F CA -0.790 57.295 58.000 0.142 0.000 0.936 73 F CB 1.746 40.812 39.000 0.112 0.000 1.219 73 F HN 0.676 nan 8.300 nan 0.000 0.445 74 K N 4.864 124.856 120.400 -0.680 0.000 2.323 74 K HA 0.823 5.143 4.320 0.000 0.000 0.259 74 K C -1.145 175.017 176.600 -0.729 0.000 0.947 74 K CA -0.872 55.106 56.287 -0.515 0.000 0.819 74 K CB 1.889 34.229 32.500 -0.267 0.000 1.109 74 K HN 0.672 nan 8.250 nan 0.000 0.429 75 A N 3.350 125.910 122.820 -0.433 0.000 2.350 75 A HA 0.603 4.923 4.320 0.000 0.000 0.324 75 A C -1.019 176.470 177.584 -0.157 0.000 1.118 75 A CA -0.794 51.100 52.037 -0.238 0.000 0.783 75 A CB 0.906 19.957 19.000 0.084 0.000 1.236 75 A HN 0.665 nan 8.150 nan 0.000 0.457 76 K N 1.232 121.543 120.400 -0.149 0.000 2.471 76 K HA 0.591 4.911 4.320 0.000 0.000 0.252 76 K C -1.712 174.790 176.600 -0.162 0.000 0.938 76 K CA -0.569 55.639 56.287 -0.131 0.000 0.796 76 K CB 2.493 34.929 32.500 -0.107 0.000 1.161 76 K HN 0.379 nan 8.250 nan 0.000 0.425 77 V N 2.108 121.925 119.914 -0.161 0.000 2.531 77 V HA 0.129 4.249 4.120 0.000 0.000 0.301 77 V C 0.681 176.715 176.094 -0.099 0.000 1.034 77 V CA -0.465 61.711 62.300 -0.206 0.000 0.865 77 V CB 1.681 33.302 31.823 -0.336 0.000 0.995 77 V HN 0.972 nan 8.190 nan 0.000 0.424 78 S N 1.443 117.093 115.700 -0.083 0.000 2.511 78 S HA 0.072 4.542 4.470 0.000 0.000 0.214 78 S C 0.728 175.329 174.600 0.002 0.000 0.997 78 S CA -0.177 58.002 58.200 -0.034 0.000 0.908 78 S CB 0.159 63.336 63.200 -0.038 0.000 0.803 78 S HN 0.634 nan 8.310 nan 0.000 0.504 79 T N 5.172 119.733 114.554 0.011 0.000 2.761 79 T HA 0.375 4.725 4.350 0.000 0.000 0.296 79 T C -2.707 172.097 174.700 0.172 0.000 0.934 79 T CA -0.990 61.156 62.100 0.076 0.000 1.091 79 T CB 0.829 69.741 68.868 0.074 0.000 0.896 79 T HN 0.123 nan 8.240 nan 0.000 0.515 80 P HA 0.385 nan 4.420 nan 0.000 0.264 80 P C 0.371 177.703 177.300 0.053 0.000 1.183 80 P CA 0.657 63.807 63.100 0.083 0.000 0.763 80 P CB 0.468 32.191 31.700 0.038 0.000 0.807 81 G N 1.061 109.817 108.800 -0.073 0.000 2.359 81 G HA2 0.418 4.379 3.960 0.000 0.000 0.293 81 G HA3 0.418 4.379 3.960 0.000 0.000 0.293 81 G C -1.346 173.200 174.900 -0.591 0.000 1.300 81 G CA -0.402 44.507 45.100 -0.319 0.000 0.888 81 G HN 0.594 nan 8.290 nan 0.000 0.541 82 T N -1.995 112.154 114.554 -0.675 0.000 2.863 82 T HA 0.781 5.131 4.350 0.000 0.000 0.285 82 T C -1.303 173.022 174.700 -0.625 0.000 1.009 82 T CA -0.679 61.131 62.100 -0.484 0.000 0.989 82 T CB 1.959 70.723 68.868 -0.174 0.000 1.004 82 T HN 0.745 nan 8.240 nan 0.000 0.455 83 Y N -0.040 120.360 120.300 0.167 0.000 2.477 83 Y HA 0.585 5.135 4.550 0.000 0.000 0.347 83 Y C 0.528 176.594 175.900 0.277 0.000 0.981 83 Y CA -1.044 57.204 58.100 0.247 0.000 1.033 83 Y CB 2.356 41.004 38.460 0.314 0.000 1.245 83 Y HN 0.710 nan 8.280 nan 0.000 0.455 84 T N 4.612 119.382 114.554 0.360 0.000 2.837 84 T HA 0.596 4.946 4.350 0.000 0.000 0.285 84 T C -0.892 173.889 174.700 0.136 0.000 0.984 84 T CA -0.483 61.704 62.100 0.146 0.000 1.049 84 T CB -0.003 68.916 68.868 0.086 0.000 0.947 84 T HN 0.419 nan 8.240 nan 0.000 0.472 85 F N 1.543 121.379 119.950 -0.191 0.000 2.579 85 F HA 0.858 5.385 4.527 0.000 0.000 0.324 85 F C -0.916 174.724 175.800 -0.267 0.000 1.058 85 F CA -1.758 55.920 58.000 -0.537 0.000 0.944 85 F CB 1.091 39.366 39.000 -1.207 0.000 1.245 85 F HN 0.649 nan 8.300 nan 0.000 0.477 86 Y N -0.191 120.077 120.300 -0.054 0.000 2.655 86 Y HA 0.637 5.187 4.550 0.000 0.000 0.336 86 Y C -1.359 174.642 175.900 0.169 0.000 1.154 86 Y CA -2.424 55.719 58.100 0.073 0.000 1.055 86 Y CB 0.682 39.150 38.460 0.014 0.000 1.295 86 Y HN 1.055 nan 8.280 nan 0.000 0.465 87 C N 2.107 121.654 119.300 0.412 0.000 2.330 87 C HA 0.467 4.927 4.460 0.000 0.000 0.344 87 C C 1.373 176.518 174.990 0.259 0.000 1.273 87 C CA 0.534 59.699 59.018 0.246 0.000 1.879 87 C CB 0.243 28.123 27.740 0.233 0.000 2.376 87 C HN 1.026 nan 8.230 nan 0.000 0.534 88 T N 6.046 120.677 114.554 0.127 0.000 2.674 88 T HA -0.058 4.293 4.350 0.000 0.000 0.265 88 T C -0.741 173.934 174.700 -0.042 0.000 1.039 88 T CA 2.131 64.311 62.100 0.134 0.000 1.150 88 T CB -1.068 67.831 68.868 0.051 0.000 0.864 88 T HN 0.694 nan 8.240 nan 0.000 0.427 89 P HA -0.093 nan 4.420 nan 0.000 0.216 89 P C 0.409 177.359 177.300 -0.583 0.000 1.150 89 P CA 1.376 64.186 63.100 -0.484 0.000 0.843 89 P CB -0.097 31.126 31.700 -0.795 0.000 0.787 90 H N -2.445 116.532 119.070 -0.154 0.000 2.512 90 H HA 0.240 4.796 4.556 0.000 0.000 0.276 90 H C 1.594 176.869 175.328 -0.089 0.000 1.126 90 H CA -0.302 55.593 56.048 -0.254 0.000 1.060 90 H CB 0.190 29.658 29.762 -0.490 0.000 1.646 90 H HN 0.008 nan 8.280 nan 0.000 0.571 91 K N 1.221 121.640 120.400 0.032 0.000 2.103 91 K HA -0.175 4.146 4.320 0.000 0.000 0.207 91 K C 1.926 178.512 176.600 -0.023 0.000 1.048 91 K CA 1.699 57.999 56.287 0.022 0.000 0.930 91 K CB 0.122 32.572 32.500 -0.084 0.000 0.716 91 K HN 0.395 nan 8.250 nan 0.000 0.444 92 S N 0.209 115.891 115.700 -0.029 0.000 2.399 92 S HA -0.104 4.366 4.470 0.000 0.000 0.231 92 S C 1.870 176.485 174.600 0.026 0.000 1.022 92 S CA 0.985 59.175 58.200 -0.016 0.000 0.983 92 S CB -0.247 62.941 63.200 -0.019 0.000 0.803 92 S HN 0.367 nan 8.310 nan 0.000 0.480 93 A N 0.934 123.792 122.820 0.063 0.000 2.327 93 A HA 0.401 4.722 4.320 0.000 0.000 0.228 93 A C 0.774 178.427 177.584 0.115 0.000 1.275 93 A CA 0.049 52.166 52.037 0.133 0.000 0.875 93 A CB -1.074 18.088 19.000 0.270 0.000 0.925 93 A HN 0.520 nan 8.150 nan 0.000 0.493 94 N N -1.773 116.967 118.700 0.067 0.000 2.735 94 N HA -0.181 4.559 4.740 0.000 0.000 0.248 94 N C -0.032 175.521 175.510 0.072 0.000 1.083 94 N CA 1.062 54.143 53.050 0.051 0.000 0.703 94 N CB -1.463 37.045 38.487 0.035 0.000 1.005 94 N HN 0.685 nan 8.380 nan 0.000 0.550 95 M N 1.058 120.721 119.600 0.105 0.000 2.497 95 M HA 0.138 4.618 4.480 0.000 0.000 0.336 95 M C -0.365 176.101 176.300 0.276 0.000 1.378 95 M CA -0.018 55.349 55.300 0.112 0.000 1.375 95 M CB -0.079 32.558 32.600 0.062 0.000 1.337 95 M HN 0.178 nan 8.290 nan 0.000 0.461 96 K N 2.766 123.317 120.400 0.251 0.000 2.556 96 K HA 0.946 5.266 4.320 0.000 0.000 0.274 96 K C -1.135 175.340 176.600 -0.208 0.000 0.966 96 K CA -1.214 55.123 56.287 0.084 0.000 0.865 96 K CB 1.670 34.169 32.500 -0.002 0.000 1.444 96 K HN 0.494 nan 8.250 nan 0.000 0.433 97 G N -0.004 108.231 108.800 -0.943 0.000 2.727 97 G HA2 0.675 4.636 3.960 0.000 0.000 0.289 97 G HA3 0.675 4.636 3.960 0.000 0.000 0.289 97 G C -1.382 172.898 174.900 -1.034 0.000 1.418 97 G CA -0.723 43.769 45.100 -1.013 0.000 0.818 97 G HN 0.813 nan 8.290 nan 0.000 0.486 98 T N -1.727 112.575 114.554 -0.420 0.000 2.893 98 T HA 0.718 5.068 4.350 0.000 0.000 0.291 98 T C -0.832 174.019 174.700 0.252 0.000 1.028 98 T CA -0.774 61.288 62.100 -0.062 0.000 0.995 98 T CB 1.978 70.835 68.868 -0.018 0.000 1.051 98 T HN 0.556 nan 8.240 nan 0.000 0.470 99 L N 2.329 123.793 121.223 0.402 0.000 2.343 99 L HA 0.509 4.849 4.340 0.000 0.000 0.278 99 L C -0.774 176.258 176.870 0.270 0.000 0.996 99 L CA -0.479 54.613 54.840 0.420 0.000 0.831 99 L CB 1.825 44.252 42.059 0.614 0.000 1.232 99 L HN 0.905 nan 8.230 nan 0.000 0.413 100 T N 4.015 118.662 114.554 0.155 0.000 2.756 100 T HA 0.391 4.741 4.350 0.000 0.000 0.290 100 T C -0.169 174.586 174.700 0.091 0.000 0.985 100 T CA -0.256 61.885 62.100 0.069 0.000 0.955 100 T CB 1.522 70.409 68.868 0.033 0.000 0.930 100 T HN 0.283 nan 8.240 nan 0.000 0.451 101 V N 5.592 125.567 119.914 0.102 0.000 2.370 101 V HA 0.412 4.532 4.120 0.000 0.000 0.279 101 V C 0.431 176.558 176.094 0.054 0.000 1.029 101 V CA -0.912 61.452 62.300 0.107 0.000 0.870 101 V CB 1.203 33.140 31.823 0.191 0.000 0.984 101 V HN 0.637 nan 8.190 nan 0.000 0.451 102 K N 0.000 120.422 120.400 0.037 0.000 2.780 102 K HA 0.000 4.320 4.320 0.000 0.000 0.191 102 K CA 0.000 56.300 56.287 0.021 0.000 0.838 102 K CB 0.000 32.509 32.500 0.015 0.000 1.064 102 K HN 0.000 nan 8.250 nan 0.000 0.543