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 1s5e_1_G DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLCA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLCVWNN KTPHAIAAIS DATA SEQUENCE MA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.699 174.700 -0.002 0.000 1.109 1 T CA 0.000 62.101 62.100 0.002 0.000 1.349 1 T CB 0.000 68.869 68.868 0.001 0.000 0.612 2 P HA 0.420 nan 4.420 nan 0.000 0.272 2 P C -0.284 177.015 177.300 -0.001 0.000 1.223 2 P CA -0.032 63.066 63.100 -0.002 0.000 0.784 2 P CB 0.916 32.618 31.700 0.004 0.000 0.923 3 Q N 0.431 120.228 119.800 -0.005 0.000 2.282 3 Q HA 0.112 4.452 4.340 -0.000 0.000 0.206 3 Q C 0.527 176.523 176.000 -0.006 0.000 0.878 3 Q CA 0.206 56.006 55.803 -0.005 0.000 0.944 3 Q CB 0.326 29.061 28.738 -0.006 0.000 1.100 3 Q HN 0.646 nan 8.270 nan 0.000 0.509 4 N N -1.269 117.426 118.700 -0.008 0.000 3.116 4 N HA 0.126 4.866 4.740 -0.000 0.000 0.244 4 N C 0.051 175.550 175.510 -0.017 0.000 1.485 4 N CA -0.495 52.547 53.050 -0.013 0.000 0.884 4 N CB 0.744 39.222 38.487 -0.015 0.000 1.415 4 N HN -0.076 nan 8.380 nan 0.000 0.524 5 I N 0.504 121.058 120.570 -0.026 0.000 2.439 5 I HA -0.168 4.001 4.170 -0.000 0.000 0.251 5 I C 1.654 177.745 176.117 -0.044 0.000 1.139 5 I CA 1.398 62.675 61.300 -0.038 0.000 1.438 5 I CB -0.045 37.925 38.000 -0.050 0.000 1.085 5 I HN 0.634 nan 8.210 nan 0.000 0.427 6 T N 0.691 115.222 114.554 -0.039 0.000 2.708 6 T HA -0.166 4.184 4.350 -0.000 0.000 0.266 6 T C 1.424 176.105 174.700 -0.031 0.000 1.037 6 T CA 1.765 63.841 62.100 -0.040 0.000 1.146 6 T CB -0.309 68.538 68.868 -0.034 0.000 0.865 6 T HN 0.387 nan 8.240 nan 0.000 0.435 7 D N 0.907 121.293 120.400 -0.023 0.000 2.144 7 D HA 0.003 4.642 4.640 -0.000 0.000 0.200 7 D C 2.051 178.345 176.300 -0.010 0.000 0.978 7 D CA 0.412 54.400 54.000 -0.020 0.000 0.833 7 D CB -0.515 40.274 40.800 -0.018 0.000 0.961 7 D HN 0.238 nan 8.370 nan 0.000 0.470 8 L N 0.321 121.546 121.223 0.004 0.000 2.012 8 L HA -0.211 4.128 4.340 -0.000 0.000 0.210 8 L C 2.529 179.458 176.870 0.098 0.000 1.073 8 L CA 1.471 56.342 54.840 0.052 0.000 0.748 8 L CB -0.252 41.830 42.059 0.040 0.000 0.891 8 L HN 0.156 nan 8.230 nan 0.000 0.431 9 C N -0.041 119.269 119.300 0.018 0.000 2.413 9 C HA -0.141 4.319 4.460 -0.000 0.000 0.276 9 C C 2.981 177.988 174.990 0.029 0.000 1.248 9 C CA 0.885 59.898 59.018 -0.008 0.000 1.742 9 C CB -1.213 26.475 27.740 -0.087 0.000 2.017 9 C HN 0.661 nan 8.230 nan 0.000 0.481 10 A N -0.204 122.610 122.820 -0.010 0.000 2.178 10 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 10 A C 1.942 179.476 177.584 -0.085 0.000 1.157 10 A CA 1.452 53.467 52.037 -0.037 0.000 0.689 10 A CB -0.634 18.343 19.000 -0.039 0.000 0.787 10 A HN 0.838 nan 8.150 nan 0.000 0.465 11 E N -1.831 118.307 120.200 -0.104 0.000 2.481 11 E HA 0.023 4.372 4.350 -0.000 0.000 0.195 11 E C -0.813 175.449 176.600 -0.563 0.000 1.047 11 E CA 0.180 56.388 56.400 -0.320 0.000 0.867 11 E CB 0.047 29.517 29.700 -0.384 0.000 0.858 11 E HN 0.768 nan 8.360 nan 0.000 0.513 12 Y N -0.498 119.722 120.300 -0.134 0.000 2.524 12 Y HA 0.261 4.811 4.550 -0.000 0.000 0.344 12 Y C 0.482 176.317 175.900 -0.108 0.000 1.012 12 Y CA -1.152 56.895 58.100 -0.089 0.000 1.068 12 Y CB 1.081 39.558 38.460 0.029 0.000 1.249 12 Y HN -0.042 nan 8.280 nan 0.000 0.468 13 H N 2.286 121.512 119.070 0.259 0.000 2.551 13 H HA 0.178 4.734 4.556 -0.000 0.000 0.358 13 H C 0.089 175.556 175.328 0.232 0.000 1.151 13 H CA 0.064 56.219 56.048 0.178 0.000 1.374 13 H CB 0.761 30.603 29.762 0.134 0.000 1.473 13 H HN 0.703 nan 8.280 nan 0.000 0.574 14 N N 0.486 119.359 118.700 0.288 0.000 2.747 14 N HA -0.157 4.583 4.740 -0.000 0.000 0.249 14 N C -0.273 175.330 175.510 0.156 0.000 1.107 14 N CA 1.117 54.297 53.050 0.216 0.000 0.707 14 N CB -1.296 37.351 38.487 0.267 0.000 1.054 14 N HN 0.747 nan 8.380 nan 0.000 0.555 15 T N -2.097 112.480 114.554 0.040 0.000 2.926 15 T HA 0.726 5.076 4.350 -0.000 0.000 0.289 15 T C -0.114 174.512 174.700 -0.122 0.000 1.054 15 T CA -0.797 61.223 62.100 -0.134 0.000 1.015 15 T CB 3.040 71.754 68.868 -0.256 0.000 1.167 15 T HN 0.315 nan 8.240 nan 0.000 0.526 16 Q N 0.058 119.745 119.800 -0.187 0.000 2.522 16 Q HA 0.525 4.864 4.340 -0.000 0.000 0.285 16 Q C -1.757 174.097 176.000 -0.242 0.000 0.982 16 Q CA -1.198 54.493 55.803 -0.187 0.000 0.805 16 Q CB 1.346 29.970 28.738 -0.190 0.000 1.457 16 Q HN 0.528 nan 8.270 nan 0.000 0.394 17 I N 2.717 123.162 120.570 -0.207 0.000 2.371 17 I HA 0.265 4.435 4.170 -0.000 0.000 0.290 17 I C -0.211 175.771 176.117 -0.224 0.000 1.028 17 I CA -0.226 60.965 61.300 -0.181 0.000 1.345 17 I CB 0.507 38.441 38.000 -0.108 0.000 1.407 17 I HN 0.621 nan 8.210 nan 0.000 0.501 18 H N 4.719 123.765 119.070 -0.040 0.000 2.488 18 H HA 0.303 4.859 4.556 -0.000 0.000 0.322 18 H C -0.230 175.039 175.328 -0.099 0.000 1.078 18 H CA -0.267 55.763 56.048 -0.031 0.000 1.260 18 H CB 1.306 31.075 29.762 0.011 0.000 1.425 18 H HN 0.385 nan 8.280 nan 0.000 0.471 19 T N 5.726 120.308 114.554 0.046 0.000 2.738 19 T HA 0.127 4.477 4.350 -0.000 0.000 0.298 19 T C 1.240 175.901 174.700 -0.066 0.000 0.962 19 T CA -0.536 61.548 62.100 -0.025 0.000 0.972 19 T CB 0.735 69.593 68.868 -0.016 0.000 0.928 19 T HN 0.263 nan 8.240 nan 0.000 0.474 20 L N 2.928 124.064 121.223 -0.144 0.000 2.362 20 L HA 0.304 4.644 4.340 -0.000 0.000 0.204 20 L C 1.085 177.882 176.870 -0.122 0.000 1.060 20 L CA 0.735 55.431 54.840 -0.239 0.000 0.827 20 L CB -1.422 40.296 42.059 -0.568 0.000 1.027 20 L HN 0.725 nan 8.230 nan 0.000 0.474 21 N N 1.174 119.831 118.700 -0.071 0.000 2.699 21 N HA -0.227 4.513 4.740 -0.000 0.000 0.256 21 N C -0.637 174.888 175.510 0.026 0.000 0.993 21 N CA 0.692 53.734 53.050 -0.013 0.000 0.759 21 N CB -0.626 37.855 38.487 -0.009 0.000 0.906 21 N HN 0.352 nan 8.380 nan 0.000 0.541 22 D N -0.510 119.931 120.400 0.070 0.000 2.623 22 D HA 0.225 4.865 4.640 -0.000 0.000 0.241 22 D C -1.001 175.487 176.300 0.313 0.000 1.241 22 D CA -0.823 53.280 54.000 0.172 0.000 0.788 22 D CB 1.127 42.046 40.800 0.198 0.000 1.413 22 D HN 0.206 nan 8.370 nan 0.000 0.429 23 K N 1.256 121.818 120.400 0.271 0.000 2.168 23 K HA 0.466 4.786 4.320 -0.000 0.000 0.258 23 K C 0.148 176.920 176.600 0.287 0.000 1.010 23 K CA -0.588 55.845 56.287 0.243 0.000 0.929 23 K CB 0.822 33.395 32.500 0.122 0.000 0.998 23 K HN 0.377 nan 8.250 nan 0.000 0.479 24 I N 2.376 123.019 120.570 0.121 0.000 2.648 24 I HA -0.067 4.102 4.170 -0.000 0.000 0.284 24 I C 0.815 177.020 176.117 0.147 0.000 1.153 24 I CA -0.097 61.117 61.300 -0.143 0.000 1.426 24 I CB 0.207 38.195 38.000 -0.019 0.000 1.381 24 I HN 0.696 nan 8.210 nan 0.000 0.571 25 F N 5.105 125.001 119.950 -0.089 0.000 2.317 25 F HA 0.047 4.574 4.527 -0.000 0.000 0.293 25 F C 1.218 177.087 175.800 0.116 0.000 1.085 25 F CA 0.368 58.410 58.000 0.071 0.000 1.390 25 F CB 0.350 39.366 39.000 0.027 0.000 1.077 25 F HN 0.515 nan 8.300 nan 0.000 0.517 26 S N -1.153 114.518 115.700 -0.048 0.000 2.549 26 S HA 0.447 4.917 4.470 -0.000 0.000 0.280 26 S C -1.592 172.772 174.600 -0.392 0.000 1.109 26 S CA -0.564 57.456 58.200 -0.301 0.000 0.905 26 S CB 1.789 64.909 63.200 -0.132 0.000 1.081 26 S HN 0.228 nan 8.310 nan 0.000 0.477 27 Y N 1.125 120.975 120.300 -0.749 0.000 2.338 27 Y HA 0.638 5.188 4.550 -0.000 0.000 0.333 27 Y C -0.996 174.701 175.900 -0.339 0.000 0.968 27 Y CA -0.156 57.611 58.100 -0.556 0.000 1.123 27 Y CB 2.009 40.015 38.460 -0.756 0.000 1.165 27 Y HN 0.867 nan 8.280 nan 0.000 0.452 28 T N 6.332 120.442 114.554 -0.740 0.000 2.841 28 T HA 0.386 4.736 4.350 -0.000 0.000 0.283 28 T C -1.500 172.802 174.700 -0.664 0.000 1.000 28 T CA -0.799 60.995 62.100 -0.510 0.000 0.977 28 T CB 1.566 70.266 68.868 -0.280 0.000 0.979 28 T HN 0.695 nan 8.240 nan 0.000 0.446 29 E N 1.385 121.364 120.200 -0.369 0.000 2.292 29 E HA 0.567 4.916 4.350 -0.000 0.000 0.272 29 E C -1.475 175.070 176.600 -0.092 0.000 0.881 29 E CA -0.599 55.667 56.400 -0.223 0.000 0.754 29 E CB 1.689 31.368 29.700 -0.035 0.000 1.201 29 E HN 0.531 nan 8.360 nan 0.000 0.425 30 S N 3.443 119.104 115.700 -0.065 0.000 2.526 30 S HA 0.383 4.852 4.470 -0.000 0.000 0.293 30 S C -0.053 174.538 174.600 -0.014 0.000 1.092 30 S CA -0.719 57.460 58.200 -0.036 0.000 0.980 30 S CB 0.961 64.137 63.200 -0.040 0.000 1.048 30 S HN 0.548 nan 8.310 nan 0.000 0.483 31 L N 2.829 124.048 121.223 -0.006 0.000 2.728 31 L HA 0.722 5.062 4.340 -0.000 0.000 0.238 31 L C 0.754 177.624 176.870 -0.001 0.000 1.143 31 L CA -0.241 54.600 54.840 0.001 0.000 0.937 31 L CB -0.503 41.559 42.059 0.006 0.000 1.225 31 L HN 0.565 nan 8.230 nan 0.000 0.507 32 A N 0.945 123.762 122.820 -0.005 0.000 2.462 32 A HA 0.539 4.858 4.320 -0.000 0.000 0.243 32 A C 1.033 178.616 177.584 -0.002 0.000 1.076 32 A CA 0.209 52.243 52.037 -0.004 0.000 0.773 32 A CB -0.378 18.617 19.000 -0.007 0.000 1.010 32 A HN 0.450 nan 8.150 nan 0.000 0.493 33 G N 1.307 110.107 108.800 -0.001 0.000 2.202 33 G HA2 0.351 4.311 3.960 -0.000 0.000 0.251 33 G HA3 0.351 4.311 3.960 -0.000 0.000 0.251 33 G C 0.574 175.475 174.900 0.001 0.000 1.219 33 G CA 0.326 45.427 45.100 0.001 0.000 0.943 33 G HN 0.951 nan 8.290 nan 0.000 0.465 34 K N 0.710 121.112 120.400 0.003 0.000 3.553 34 K HA -0.143 4.177 4.320 -0.000 0.000 0.303 34 K C 0.689 177.292 176.600 0.004 0.000 1.327 34 K CA 1.138 57.427 56.287 0.004 0.000 0.983 34 K CB -0.923 31.578 32.500 0.001 0.000 1.275 34 K HN 0.625 nan 8.250 nan 0.000 0.453 35 R N 0.948 121.450 120.500 0.002 0.000 2.688 35 R HA 0.134 4.474 4.340 -0.000 0.000 0.396 35 R C -0.769 175.529 176.300 -0.003 0.000 1.081 35 R CA -0.244 55.855 56.100 -0.001 0.000 1.093 35 R CB 0.496 30.792 30.300 -0.007 0.000 1.338 35 R HN 0.137 nan 8.270 nan 0.000 0.613 36 E N 2.465 122.667 120.200 0.004 0.000 1.861 36 E HA 0.204 4.554 4.350 -0.000 0.000 0.263 36 E C 0.537 177.140 176.600 0.005 0.000 1.137 36 E CA 0.122 56.524 56.400 0.004 0.000 0.944 36 E CB 0.369 30.075 29.700 0.009 0.000 1.092 36 E HN 0.300 nan 8.360 nan 0.000 0.420 37 M N -0.694 118.901 119.600 -0.008 0.000 2.813 37 M HA 0.872 5.352 4.480 -0.000 0.000 0.270 37 M C -1.502 174.765 176.300 -0.054 0.000 1.267 37 M CA -1.308 53.985 55.300 -0.012 0.000 0.822 37 M CB 1.819 34.418 32.600 -0.002 0.000 1.671 37 M HN 0.132 nan 8.290 nan 0.000 0.468 38 A N 1.219 124.000 122.820 -0.064 0.000 2.401 38 A HA 0.943 5.263 4.320 -0.000 0.000 0.310 38 A C -1.354 176.149 177.584 -0.134 0.000 1.075 38 A CA -0.778 51.154 52.037 -0.175 0.000 0.746 38 A CB 1.468 20.376 19.000 -0.153 0.000 1.277 38 A HN 0.818 nan 8.150 nan 0.000 0.425 39 I N 2.047 122.482 120.570 -0.225 0.000 2.582 39 I HA 0.514 4.684 4.170 -0.000 0.000 0.292 39 I C -0.599 175.418 176.117 -0.167 0.000 1.066 39 I CA -0.538 60.688 61.300 -0.123 0.000 1.053 39 I CB 2.057 39.995 38.000 -0.104 0.000 1.241 39 I HN 0.730 nan 8.210 nan 0.000 0.421 40 I N 1.876 122.429 120.570 -0.028 0.000 2.740 40 I HA 0.851 5.020 4.170 -0.000 0.000 0.303 40 I C -0.320 175.798 176.117 0.002 0.000 1.044 40 I CA -0.385 60.887 61.300 -0.047 0.000 1.064 40 I CB 2.378 40.374 38.000 -0.006 0.000 1.249 40 I HN 0.597 nan 8.210 nan 0.000 0.433 41 T N 0.372 114.880 114.554 -0.077 0.000 2.916 41 T HA 0.712 5.061 4.350 -0.000 0.000 0.292 41 T C -0.890 173.719 174.700 -0.152 0.000 1.064 41 T CA -0.537 61.564 62.100 0.001 0.000 1.011 41 T CB 1.710 70.624 68.868 0.078 0.000 1.152 41 T HN 0.463 nan 8.240 nan 0.000 0.510 42 F N 0.548 120.594 119.950 0.160 0.000 2.575 42 F HA 0.513 5.040 4.527 -0.000 0.000 0.330 42 F C 1.779 177.561 175.800 -0.029 0.000 1.056 42 F CA -1.333 56.756 58.000 0.149 0.000 0.964 42 F CB 2.076 41.159 39.000 0.137 0.000 1.258 42 F HN 0.824 nan 8.300 nan 0.000 0.484 43 K N -0.113 120.341 120.400 0.091 0.000 2.209 43 K HA -0.171 4.149 4.320 -0.000 0.000 0.204 43 K C 0.881 177.353 176.600 -0.213 0.000 1.048 43 K CA 1.806 57.900 56.287 -0.322 0.000 0.940 43 K CB -0.416 31.970 32.500 -0.189 0.000 0.729 43 K HN 0.621 nan 8.250 nan 0.000 0.451 44 N N 0.586 119.260 118.700 -0.043 0.000 2.521 44 N HA -0.013 4.727 4.740 -0.000 0.000 0.188 44 N C 1.150 176.620 175.510 -0.066 0.000 1.146 44 N CA 1.048 54.067 53.050 -0.051 0.000 0.893 44 N CB 0.295 38.770 38.487 -0.020 0.000 0.975 44 N HN 0.525 nan 8.380 nan 0.000 0.451 45 G N -1.307 107.454 108.800 -0.066 0.000 2.194 45 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.236 45 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.236 45 G C 0.253 175.100 174.900 -0.088 0.000 0.987 45 G CA 0.133 45.186 45.100 -0.079 0.000 0.635 45 G HN 0.815 nan 8.290 nan 0.000 0.520 46 A N 0.431 123.213 122.820 -0.064 0.000 2.546 46 A HA 0.560 4.880 4.320 -0.000 0.000 0.243 46 A C 0.637 178.055 177.584 -0.276 0.000 1.063 46 A CA 1.711 53.610 52.037 -0.229 0.000 0.757 46 A CB 0.198 19.119 19.000 -0.131 0.000 0.991 46 A HN 0.887 nan 8.150 nan 0.000 0.503 47 T N 2.188 116.345 114.554 -0.661 0.000 2.876 47 T HA 0.708 5.058 4.350 -0.000 0.000 0.289 47 T C -1.011 173.186 174.700 -0.839 0.000 1.014 47 T CA 0.021 61.833 62.100 -0.481 0.000 0.986 47 T CB 0.671 69.381 68.868 -0.264 0.000 1.021 47 T HN 0.410 nan 8.240 nan 0.000 0.458 48 F N 1.263 121.256 119.950 0.072 0.000 2.631 48 F HA 0.516 5.043 4.527 -0.000 0.000 0.308 48 F C -0.186 175.662 175.800 0.080 0.000 1.097 48 F CA -1.130 56.936 58.000 0.110 0.000 0.952 48 F CB 2.084 41.187 39.000 0.171 0.000 1.307 48 F HN 0.495 nan 8.300 nan 0.000 0.450 49 Q N 0.441 120.423 119.800 0.303 0.000 2.387 49 Q HA 0.843 5.183 4.340 -0.000 0.000 0.273 49 Q C -1.923 174.190 176.000 0.187 0.000 1.089 49 Q CA -1.127 54.784 55.803 0.180 0.000 0.824 49 Q CB 2.612 31.429 28.738 0.131 0.000 1.367 49 Q HN 0.444 nan 8.270 nan 0.000 0.443 50 V N 2.313 122.300 119.914 0.122 0.000 2.350 50 V HA 0.179 4.298 4.120 -0.000 0.000 0.276 50 V C -0.035 176.118 176.094 0.098 0.000 1.028 50 V CA -0.541 61.828 62.300 0.114 0.000 0.860 50 V CB 0.864 32.734 31.823 0.078 0.000 0.990 50 V HN 0.794 nan 8.190 nan 0.000 0.453 51 E N 2.605 122.885 120.200 0.134 0.000 2.436 51 E HA 0.137 4.487 4.350 -0.000 0.000 0.262 51 E C -0.326 176.340 176.600 0.109 0.000 1.063 51 E CA -0.372 56.109 56.400 0.136 0.000 0.944 51 E CB 0.893 30.720 29.700 0.211 0.000 0.950 51 E HN 0.486 nan 8.360 nan 0.000 0.444 52 V N 4.394 124.363 119.914 0.093 0.000 2.617 52 V HA -0.006 4.114 4.120 -0.000 0.000 0.304 52 V C -1.969 174.215 176.094 0.151 0.000 1.040 52 V CA -1.089 61.259 62.300 0.080 0.000 1.149 52 V CB -0.119 31.734 31.823 0.051 0.000 0.914 52 V HN 0.606 nan 8.190 nan 0.000 0.487 53 P HA 0.329 nan 4.420 nan 0.000 0.264 53 P C 0.275 177.695 177.300 0.200 0.000 1.193 53 P CA 0.609 63.828 63.100 0.198 0.000 0.763 53 P CB 0.637 32.374 31.700 0.062 0.000 0.810 54 G N 0.451 109.417 108.800 0.278 0.000 2.706 54 G HA2 0.348 4.307 3.960 -0.000 0.000 0.307 54 G HA3 0.348 4.307 3.960 -0.000 0.000 0.307 54 G C 0.650 175.521 174.900 -0.049 0.000 1.307 54 G CA -0.051 45.068 45.100 0.031 0.000 0.790 54 G HN 0.327 nan 8.290 nan 0.000 0.503 55 S N -0.496 115.151 115.700 -0.089 0.000 2.507 55 S HA -0.137 4.332 4.470 -0.000 0.000 0.235 55 S C 1.759 176.269 174.600 -0.151 0.000 0.988 55 S CA 1.752 59.901 58.200 -0.085 0.000 0.944 55 S CB -0.097 63.064 63.200 -0.065 0.000 0.762 55 S HN 0.717 nan 8.310 nan 0.000 0.526 56 Q N 0.921 120.538 119.800 -0.305 0.000 2.444 56 Q HA 0.054 4.394 4.340 -0.000 0.000 0.206 56 Q C -0.563 175.183 176.000 -0.423 0.000 0.948 56 Q CA 0.540 56.105 55.803 -0.397 0.000 0.946 56 Q CB -0.634 27.802 28.738 -0.502 0.000 1.027 56 Q HN 0.799 nan 8.270 nan 0.000 0.513 57 H N 1.032 120.050 119.070 -0.087 0.000 2.466 57 H HA 0.471 5.027 4.556 -0.000 0.000 0.338 57 H C 0.157 175.467 175.328 -0.029 0.000 1.091 57 H CA -1.004 55.004 56.048 -0.066 0.000 1.207 57 H CB 1.579 31.309 29.762 -0.053 0.000 1.466 57 H HN 0.217 nan 8.280 nan 0.000 0.493 58 I N -0.900 119.740 120.570 0.117 0.000 3.021 58 I HA 0.164 4.334 4.170 -0.000 0.000 0.303 58 I C 0.428 176.586 176.117 0.068 0.000 1.044 58 I CA -0.640 60.705 61.300 0.074 0.000 1.266 58 I CB 0.932 38.971 38.000 0.065 0.000 1.447 58 I HN 0.496 nan 8.210 nan 0.000 0.593 59 D N 1.594 122.022 120.400 0.048 0.000 2.149 59 D HA -0.172 4.468 4.640 -0.000 0.000 0.198 59 D C 2.322 178.641 176.300 0.031 0.000 0.990 59 D CA 2.032 56.054 54.000 0.036 0.000 0.839 59 D CB -0.143 40.673 40.800 0.028 0.000 0.948 59 D HN 0.796 nan 8.370 nan 0.000 0.460 60 S N 0.082 115.803 115.700 0.036 0.000 2.442 60 S HA -0.157 4.313 4.470 -0.000 0.000 0.236 60 S C 1.739 176.355 174.600 0.027 0.000 1.007 60 S CA 0.680 58.900 58.200 0.033 0.000 0.965 60 S CB -0.313 62.912 63.200 0.042 0.000 0.773 60 S HN 0.319 nan 8.310 nan 0.000 0.504 61 Q N 0.412 120.229 119.800 0.028 0.000 2.378 61 Q HA 0.097 4.437 4.340 -0.000 0.000 0.205 61 Q C 1.688 177.658 176.000 -0.050 0.000 0.954 61 Q CA 0.444 56.245 55.803 -0.002 0.000 0.901 61 Q CB 0.003 28.741 28.738 0.001 0.000 0.981 61 Q HN 0.364 nan 8.270 nan 0.000 0.483 62 K N 1.346 121.728 120.400 -0.030 0.000 2.026 62 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 62 K C 1.757 178.339 176.600 -0.030 0.000 1.048 62 K CA 1.266 57.529 56.287 -0.040 0.000 0.929 62 K CB -0.170 32.325 32.500 -0.009 0.000 0.713 62 K HN 0.144 nan 8.250 nan 0.000 0.439 63 K N 0.438 120.831 120.400 -0.012 0.000 2.147 63 K HA -0.026 4.294 4.320 -0.000 0.000 0.205 63 K C 2.100 178.696 176.600 -0.007 0.000 1.049 63 K CA 1.086 57.370 56.287 -0.005 0.000 0.936 63 K CB -0.084 32.418 32.500 0.003 0.000 0.722 63 K HN 0.127 nan 8.250 nan 0.000 0.446 64 A N 1.119 123.933 122.820 -0.010 0.000 1.968 64 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 64 A C 2.019 179.594 177.584 -0.015 0.000 1.169 64 A CA 1.003 53.036 52.037 -0.006 0.000 0.638 64 A CB -0.395 18.607 19.000 0.003 0.000 0.812 64 A HN 0.152 nan 8.150 nan 0.000 0.446 65 I N -0.216 120.326 120.570 -0.047 0.000 2.226 65 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 65 I C 2.373 178.480 176.117 -0.016 0.000 1.100 65 I CA 1.179 62.445 61.300 -0.057 0.000 1.374 65 I CB -0.220 37.697 38.000 -0.139 0.000 1.057 65 I HN 0.260 nan 8.210 nan 0.000 0.413 66 E N 0.485 120.678 120.200 -0.012 0.000 2.077 66 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 66 E C 2.138 178.749 176.600 0.017 0.000 0.989 66 E CA 1.023 57.427 56.400 0.007 0.000 0.800 66 E CB -0.448 29.255 29.700 0.005 0.000 0.746 66 E HN 0.448 nan 8.360 nan 0.000 0.452 67 R N 0.228 120.735 120.500 0.012 0.000 2.081 67 R HA -0.129 4.210 4.340 -0.000 0.000 0.235 67 R C 2.315 178.631 176.300 0.026 0.000 1.131 67 R CA 1.612 57.722 56.100 0.017 0.000 0.960 67 R CB -0.207 30.100 30.300 0.012 0.000 0.856 67 R HN 0.066 nan 8.270 nan 0.000 0.436 68 M N 1.284 120.901 119.600 0.028 0.000 2.108 68 M HA -0.140 4.340 4.480 -0.000 0.000 0.261 68 M C 1.660 178.000 176.300 0.067 0.000 1.066 68 M CA 1.850 57.175 55.300 0.042 0.000 1.107 68 M CB -0.008 32.616 32.600 0.041 0.000 1.356 68 M HN 0.031 nan 8.290 nan 0.000 0.406 69 K N -0.316 120.127 120.400 0.071 0.000 2.148 69 K HA -0.139 4.181 4.320 -0.000 0.000 0.204 69 K C 1.552 178.221 176.600 0.114 0.000 1.050 69 K CA 1.382 57.738 56.287 0.115 0.000 0.942 69 K CB -0.292 32.268 32.500 0.100 0.000 0.724 69 K HN 0.393 nan 8.250 nan 0.000 0.446 70 D N 0.201 120.639 120.400 0.063 0.000 2.097 70 D HA -0.107 4.532 4.640 -0.000 0.000 0.197 70 D C 1.849 178.163 176.300 0.023 0.000 0.984 70 D CA 1.305 55.325 54.000 0.033 0.000 0.826 70 D CB -0.447 40.364 40.800 0.019 0.000 0.973 70 D HN 0.091 nan 8.370 nan 0.000 0.460 71 T N 1.345 115.921 114.554 0.036 0.000 2.720 71 T HA -0.079 4.271 4.350 -0.000 0.000 0.268 71 T C 2.173 176.904 174.700 0.050 0.000 1.037 71 T CA 0.602 62.723 62.100 0.034 0.000 1.144 71 T CB -0.232 68.658 68.868 0.037 0.000 0.864 71 T HN 0.132 nan 8.240 nan 0.000 0.444 72 L N 0.325 121.602 121.223 0.090 0.000 2.093 72 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 72 L C 2.838 179.752 176.870 0.073 0.000 1.085 72 L CA 1.168 56.093 54.840 0.142 0.000 0.755 72 L CB -0.481 41.717 42.059 0.233 0.000 0.904 72 L HN 0.178 nan 8.230 nan 0.000 0.435 73 R N 0.858 121.315 120.500 -0.071 0.000 2.062 73 R HA -0.171 4.169 4.340 -0.000 0.000 0.231 73 R C 2.392 178.593 176.300 -0.166 0.000 1.136 73 R CA 1.477 57.333 56.100 -0.406 0.000 0.948 73 R CB -0.265 29.782 30.300 -0.422 0.000 0.845 73 R HN 0.275 nan 8.270 nan 0.000 0.430 74 I N 0.706 121.227 120.570 -0.082 0.000 2.226 74 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 74 I C 2.157 178.256 176.117 -0.029 0.000 1.100 74 I CA 1.631 62.901 61.300 -0.051 0.000 1.374 74 I CB -0.183 37.797 38.000 -0.033 0.000 1.057 74 I HN 0.354 nan 8.210 nan 0.000 0.413 75 A N 0.062 122.886 122.820 0.007 0.000 1.902 75 A HA -0.307 4.012 4.320 -0.000 0.000 0.217 75 A C 2.243 179.846 177.584 0.032 0.000 1.181 75 A CA 1.899 53.954 52.037 0.030 0.000 0.623 75 A CB -1.217 17.825 19.000 0.069 0.000 0.818 75 A HN 0.671 nan 8.150 nan 0.000 0.443 76 Y N 0.538 120.796 120.300 -0.070 0.000 2.114 76 Y HA -0.145 4.405 4.550 -0.000 0.000 0.284 76 Y C 1.901 177.745 175.900 -0.093 0.000 1.143 76 Y CA 1.975 60.026 58.100 -0.083 0.000 1.135 76 Y CB -0.351 38.043 38.460 -0.110 0.000 0.980 76 Y HN 0.197 nan 8.280 nan 0.000 0.499 77 L N -0.348 120.750 121.223 -0.208 0.000 2.291 77 L HA -0.109 4.230 4.340 -0.000 0.000 0.214 77 L C 2.044 178.788 176.870 -0.210 0.000 1.120 77 L CA 1.613 56.297 54.840 -0.259 0.000 0.799 77 L CB -0.699 41.290 42.059 -0.116 0.000 0.925 77 L HN 0.393 nan 8.230 nan 0.000 0.446 78 T N -4.725 109.740 114.554 -0.148 0.000 3.086 78 T HA 0.108 4.458 4.350 -0.000 0.000 0.250 78 T C 0.602 175.241 174.700 -0.103 0.000 1.074 78 T CA -0.290 61.746 62.100 -0.106 0.000 0.988 78 T CB 0.022 68.854 68.868 -0.061 0.000 0.988 78 T HN 0.335 nan 8.240 nan 0.000 0.530 79 E N 0.360 120.472 120.200 -0.147 0.000 2.476 79 E HA -0.174 4.175 4.350 -0.000 0.000 0.251 79 E C 0.218 176.801 176.600 -0.028 0.000 1.130 79 E CA 0.092 56.429 56.400 -0.106 0.000 0.736 79 E CB -2.013 27.625 29.700 -0.104 0.000 1.298 79 E HN 0.847 nan 8.360 nan 0.000 0.400 80 A N 1.559 124.374 122.820 -0.009 0.000 2.488 80 A HA 0.175 4.495 4.320 -0.000 0.000 0.249 80 A C 0.495 178.116 177.584 0.062 0.000 1.083 80 A CA 0.087 52.137 52.037 0.022 0.000 0.768 80 A CB 0.507 19.521 19.000 0.024 0.000 1.017 80 A HN 0.226 nan 8.150 nan 0.000 0.496 81 K N 2.666 123.101 120.400 0.059 0.000 2.383 81 K HA 0.304 4.624 4.320 -0.000 0.000 0.286 81 K C -0.217 176.437 176.600 0.090 0.000 1.051 81 K CA -0.221 56.117 56.287 0.083 0.000 0.974 81 K CB 0.504 33.037 32.500 0.056 0.000 0.968 81 K HN 0.651 nan 8.250 nan 0.000 0.475 82 V N 3.923 123.922 119.914 0.142 0.000 2.465 82 V HA 0.132 4.252 4.120 -0.000 0.000 0.279 82 V C 0.864 176.977 176.094 0.031 0.000 1.045 82 V CA -0.007 62.357 62.300 0.106 0.000 0.938 82 V CB 1.462 33.393 31.823 0.179 0.000 0.986 82 V HN 1.076 nan 8.190 nan 0.000 0.467 83 E N 5.027 125.228 120.200 0.003 0.000 2.022 83 E HA 0.120 4.469 4.350 -0.000 0.000 0.190 83 E C 0.258 176.826 176.600 -0.055 0.000 0.973 83 E CA 0.613 56.999 56.400 -0.022 0.000 0.816 83 E CB 0.353 30.044 29.700 -0.015 0.000 0.781 83 E HN 0.793 nan 8.360 nan 0.000 0.456 84 K N 0.085 120.449 120.400 -0.059 0.000 2.477 84 K HA 0.497 4.817 4.320 -0.000 0.000 0.255 84 K C -1.211 175.324 176.600 -0.108 0.000 0.952 84 K CA -0.578 55.660 56.287 -0.083 0.000 0.826 84 K CB 2.362 34.823 32.500 -0.066 0.000 1.331 84 K HN 0.028 nan 8.250 nan 0.000 0.437 85 L N 1.406 122.540 121.223 -0.148 0.000 2.341 85 L HA 0.460 4.800 4.340 -0.000 0.000 0.278 85 L C -0.645 176.131 176.870 -0.157 0.000 1.005 85 L CA -1.055 53.673 54.840 -0.188 0.000 0.818 85 L CB 1.845 43.674 42.059 -0.384 0.000 1.259 85 L HN 0.696 nan 8.230 nan 0.000 0.418 86 C N 5.262 124.455 119.300 -0.178 0.000 2.347 86 C HA 0.756 5.216 4.460 -0.000 0.000 0.353 86 C C 0.166 174.986 174.990 -0.284 0.000 1.273 86 C CA -0.378 58.501 59.018 -0.232 0.000 1.861 86 C CB 0.055 27.639 27.740 -0.259 0.000 2.420 86 C HN 0.625 nan 8.230 nan 0.000 0.542 87 V N 4.443 124.197 119.914 -0.266 0.000 3.078 87 V HA 0.685 4.805 4.120 -0.000 0.000 0.311 87 V C -0.860 175.055 176.094 -0.298 0.000 1.138 87 V CA -0.932 61.262 62.300 -0.177 0.000 1.007 87 V CB 1.645 33.583 31.823 0.192 0.000 1.045 87 V HN 0.935 nan 8.190 nan 0.000 0.432 88 W N 3.324 124.619 121.300 -0.008 0.000 2.311 88 W HA 0.332 4.992 4.660 -0.000 0.000 0.310 88 W C 0.517 176.948 176.519 -0.148 0.000 1.274 88 W CA -0.039 57.276 57.345 -0.049 0.000 1.215 88 W CB 1.276 30.729 29.460 -0.013 0.000 1.227 88 W HN 1.017 nan 8.180 nan 0.000 0.523 89 N N 1.190 119.844 118.700 -0.078 0.000 2.230 89 N HA -0.139 4.600 4.740 -0.000 0.000 0.202 89 N C 0.324 175.750 175.510 -0.140 0.000 1.119 89 N CA 0.043 52.817 53.050 -0.459 0.000 0.851 89 N CB -0.486 37.725 38.487 -0.459 0.000 0.990 89 N HN 0.272 nan 8.380 nan 0.000 0.497 90 N N 0.010 118.728 118.700 0.030 0.000 2.276 90 N HA 0.055 4.795 4.740 -0.000 0.000 0.212 90 N C -0.503 175.048 175.510 0.068 0.000 1.127 90 N CA 0.004 53.086 53.050 0.054 0.000 0.834 90 N CB 0.335 38.858 38.487 0.059 0.000 1.014 90 N HN -0.047 nan 8.380 nan 0.000 0.491 91 K N -0.177 120.285 120.400 0.103 0.000 2.328 91 K HA 0.500 4.820 4.320 -0.000 0.000 0.246 91 K C -0.839 175.873 176.600 0.188 0.000 0.955 91 K CA -0.404 55.957 56.287 0.124 0.000 0.817 91 K CB 1.904 34.489 32.500 0.141 0.000 1.208 91 K HN -0.081 nan 8.250 nan 0.000 0.432 92 T N 3.141 117.779 114.554 0.140 0.000 2.840 92 T HA 0.412 4.762 4.350 -0.000 0.000 0.287 92 T C -2.305 172.445 174.700 0.083 0.000 0.991 92 T CA -1.272 60.906 62.100 0.130 0.000 0.964 92 T CB 1.588 70.506 68.868 0.084 0.000 0.954 92 T HN 0.311 nan 8.240 nan 0.000 0.438 93 P HA 0.154 nan 4.420 nan 0.000 0.271 93 P C -0.052 177.395 177.300 0.245 0.000 1.244 93 P CA -0.428 62.719 63.100 0.078 0.000 0.793 93 P CB 0.300 32.001 31.700 0.001 0.000 0.984 94 H N -0.672 118.476 119.070 0.129 0.000 3.064 94 H HA 0.221 4.777 4.556 -0.000 0.000 0.329 94 H C 0.222 175.764 175.328 0.356 0.000 1.020 94 H CA -0.484 55.732 56.048 0.280 0.000 1.402 94 H CB 0.418 30.432 29.762 0.420 0.000 1.379 94 H HN 0.455 nan 8.280 nan 0.000 0.594 95 A N 5.002 128.088 122.820 0.444 0.000 2.276 95 A HA 0.316 4.636 4.320 -0.000 0.000 0.316 95 A C 0.207 178.031 177.584 0.399 0.000 1.229 95 A CA -0.691 51.595 52.037 0.414 0.000 0.851 95 A CB 0.235 19.480 19.000 0.409 0.000 1.165 95 A HN 0.666 nan 8.150 nan 0.000 0.513 96 I N 2.431 123.177 120.570 0.292 0.000 2.598 96 I HA 0.107 4.277 4.170 -0.000 0.000 0.284 96 I C 1.329 177.510 176.117 0.107 0.000 1.140 96 I CA 0.297 61.676 61.300 0.132 0.000 1.420 96 I CB 1.317 39.374 38.000 0.094 0.000 1.387 96 I HN 0.799 nan 8.210 nan 0.000 0.553 97 A N 5.440 128.139 122.820 -0.202 0.000 2.013 97 A HA 0.712 5.032 4.320 -0.000 0.000 0.204 97 A C 0.782 178.227 177.584 -0.231 0.000 1.262 97 A CA 0.726 52.513 52.037 -0.417 0.000 0.800 97 A CB 0.305 18.537 19.000 -1.281 0.000 0.909 97 A HN 0.755 nan 8.150 nan 0.000 0.472 98 A N -1.019 121.679 122.820 -0.202 0.000 2.612 98 A HA 0.684 5.003 4.320 -0.000 0.000 0.293 98 A C -1.327 176.198 177.584 -0.098 0.000 1.075 98 A CA -0.258 51.704 52.037 -0.124 0.000 0.680 98 A CB 0.706 19.625 19.000 -0.134 0.000 1.279 98 A HN 0.691 nan 8.150 nan 0.000 0.411 99 I N 0.955 121.490 120.570 -0.058 0.000 2.730 99 I HA 0.722 4.892 4.170 -0.000 0.000 0.298 99 I C -0.272 175.827 176.117 -0.030 0.000 1.089 99 I CA -0.329 60.945 61.300 -0.043 0.000 1.041 99 I CB 2.266 40.261 38.000 -0.009 0.000 1.235 99 I HN 0.901 nan 8.210 nan 0.000 0.423 100 S N 7.156 122.839 115.700 -0.029 0.000 2.526 100 S HA 0.761 5.231 4.470 -0.000 0.000 0.293 100 S C -0.891 173.707 174.600 -0.003 0.000 1.092 100 S CA -0.862 57.328 58.200 -0.017 0.000 0.980 100 S CB 1.894 65.078 63.200 -0.026 0.000 1.048 100 S HN 0.629 nan 8.310 nan 0.000 0.483 101 M N 2.250 121.853 119.600 0.004 0.000 2.327 101 M HA 0.758 5.238 4.480 -0.000 0.000 0.298 101 M C -0.441 175.864 176.300 0.008 0.000 1.065 101 M CA -0.505 54.803 55.300 0.014 0.000 0.916 101 M CB 2.336 34.949 32.600 0.022 0.000 1.630 101 M HN 1.028 nan 8.290 nan 0.000 0.442 102 A N 0.000 122.826 122.820 0.009 0.000 2.254 102 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 102 A CA 0.000 52.040 52.037 0.005 0.000 0.836 102 A CB 0.000 19.000 19.000 0.001 0.000 0.831 102 A HN 0.000 nan 8.150 nan 0.000 0.486