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 1snb_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRDAYIADSE NcTYFcGSNP YcNDVcTENG AKSGYcQWAG RYGNAcYcID DATA SEQUENCE LPASERIKEG GRcG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.011 3.960 0.085 0.000 0.244 1 G C 0.000 174.872 174.900 -0.046 0.000 0.946 1 G CA 0.000 45.076 45.100 -0.040 0.000 0.502 2 R N -0.417 120.042 120.500 -0.067 0.000 2.664 2 R HA 0.523 4.914 4.340 0.085 0.000 0.286 2 R C -1.431 174.790 176.300 -0.130 0.000 0.967 2 R CA -0.650 55.401 56.100 -0.083 0.000 0.933 2 R CB 1.500 31.748 30.300 -0.087 0.000 1.146 2 R HN 0.431 nan 8.270 nan 0.000 0.468 3 D N 1.578 121.899 120.400 -0.132 0.000 2.454 3 D HA 0.513 5.204 4.640 0.085 0.000 0.225 3 D C -1.027 175.050 176.300 -0.370 0.000 1.081 3 D CA 0.264 54.132 54.000 -0.219 0.000 0.864 3 D CB 1.736 42.522 40.800 -0.023 0.000 1.040 3 D HN 0.622 nan 8.370 nan 0.000 0.517 4 A N 1.705 124.120 122.820 -0.676 0.000 2.564 4 A HA 0.480 4.852 4.320 0.085 0.000 0.291 4 A C -1.657 175.497 177.584 -0.716 0.000 1.102 4 A CA -0.799 50.869 52.037 -0.615 0.000 0.660 4 A CB 0.476 19.339 19.000 -0.228 0.000 1.283 4 A HN 0.278 nan 8.150 nan 0.000 0.430 5 Y N 1.040 121.158 120.300 -0.303 0.000 2.436 5 Y HA 0.402 5.028 4.550 0.128 0.000 0.336 5 Y C 0.928 176.719 175.900 -0.181 0.000 1.049 5 Y CA 0.038 58.029 58.100 -0.181 0.000 1.294 5 Y CB 0.030 38.516 38.460 0.044 0.000 1.179 5 Y HN 0.438 nan 8.280 nan 0.000 0.520 6 I N 2.836 123.364 120.570 -0.070 0.000 2.993 6 I HA 0.310 4.531 4.170 0.085 0.000 0.286 6 I C 0.438 176.555 176.117 -0.001 0.000 1.215 6 I CA 0.047 61.257 61.300 -0.150 0.000 1.393 6 I CB 0.289 38.039 38.000 -0.416 0.000 1.371 6 I HN 0.634 nan 8.210 nan 0.000 0.602 7 A N 2.930 125.778 122.820 0.046 0.000 2.515 7 A HA 0.605 4.976 4.320 0.085 0.000 0.298 7 A C -0.890 176.829 177.584 0.226 0.000 1.059 7 A CA -0.820 51.300 52.037 0.138 0.000 0.698 7 A CB 1.174 20.181 19.000 0.012 0.000 1.289 7 A HN 0.782 nan 8.150 nan 0.000 0.404 8 D N 0.696 121.223 120.400 0.211 0.000 2.403 8 D HA 0.281 4.972 4.640 0.085 0.000 0.278 8 D C 0.961 177.288 176.300 0.045 0.000 1.230 8 D CA 0.352 54.435 54.000 0.139 0.000 1.062 8 D CB -0.052 40.711 40.800 -0.062 0.000 1.119 8 D HN 0.151 nan 8.370 nan 0.000 0.557 9 S N -1.576 114.132 115.700 0.015 0.000 2.522 9 S HA -0.052 4.470 4.470 0.085 0.000 0.227 9 S C 0.860 175.451 174.600 -0.015 0.000 0.986 9 S CA 0.272 58.473 58.200 0.001 0.000 0.929 9 S CB -0.265 62.935 63.200 0.000 0.000 0.769 9 S HN 0.376 nan 8.310 nan 0.000 0.529 10 E N 1.628 121.810 120.200 -0.029 0.000 2.411 10 E HA 0.133 4.535 4.350 0.085 0.000 0.204 10 E C -0.171 176.402 176.600 -0.046 0.000 1.059 10 E CA -0.248 56.130 56.400 -0.037 0.000 1.112 10 E CB -0.269 29.405 29.700 -0.044 0.000 1.168 10 E HN 0.287 nan 8.360 nan 0.000 0.445 11 N N 0.231 118.906 118.700 -0.043 0.000 2.716 11 N HA -0.192 4.600 4.740 0.085 0.000 0.250 11 N C -1.440 174.004 175.510 -0.109 0.000 1.033 11 N CA 0.456 53.467 53.050 -0.065 0.000 0.727 11 N CB -1.761 36.690 38.487 -0.061 0.000 0.950 11 N HN 0.161 nan 8.380 nan 0.000 0.541 12 c N -0.176 118.368 118.600 -0.094 0.000 2.435 12 c HA 0.713 5.334 4.570 0.085 0.000 0.333 12 c C 1.298 175.330 174.090 -0.098 0.000 1.202 12 c CA -0.354 55.901 56.329 -0.123 0.000 1.830 12 c CB 0.905 43.351 42.510 -0.106 0.000 2.326 12 c HN 0.580 nan 8.230 nan 0.000 0.507 13 T N -0.683 113.796 114.554 -0.126 0.000 2.689 13 T HA 0.231 4.632 4.350 0.085 0.000 0.308 13 T C -0.856 173.886 174.700 0.070 0.000 1.021 13 T CA -0.007 62.074 62.100 -0.032 0.000 0.973 13 T CB 0.213 69.010 68.868 -0.118 0.000 1.113 13 T HN 0.544 nan 8.240 nan 0.000 0.522 14 Y N 0.384 120.665 120.300 -0.031 0.000 2.721 14 Y HA 0.413 4.903 4.550 -0.100 0.000 0.328 14 Y C -0.072 175.870 175.900 0.070 0.000 1.003 14 Y CA -1.857 56.263 58.100 0.034 0.000 1.275 14 Y CB 0.062 38.505 38.460 -0.028 0.000 1.097 14 Y HN 0.658 nan 8.280 nan 0.000 0.514 15 F N 4.555 124.538 119.950 0.055 0.000 2.612 15 F HA 0.170 4.722 4.527 0.042 0.000 0.389 15 F C 0.440 176.309 175.800 0.115 0.000 1.055 15 F CA -0.552 57.465 58.000 0.027 0.000 1.232 15 F CB 0.086 39.066 39.000 -0.033 0.000 1.044 15 F HN 0.523 nan 8.300 nan 0.000 0.560 16 c N 4.028 122.130 118.600 -0.831 0.000 2.561 16 c HA 0.808 5.429 4.570 0.085 0.000 0.319 16 c C 0.868 174.479 174.090 -0.798 0.000 1.198 16 c CA -0.045 56.001 56.329 -0.472 0.000 1.665 16 c CB 1.123 43.522 42.510 -0.184 0.000 2.258 16 c HN 1.027 nan 8.230 nan 0.000 0.493 17 G N 0.774 109.311 108.800 -0.439 0.000 3.044 17 G HA2 0.501 4.512 3.960 0.085 0.000 0.223 17 G HA3 0.501 4.512 3.960 0.085 0.000 0.223 17 G C 0.256 175.111 174.900 -0.076 0.000 1.123 17 G CA 0.743 45.692 45.100 -0.252 0.000 0.765 17 G HN 1.631 nan 8.290 nan 0.000 0.546 18 S N -1.487 114.148 115.700 -0.108 0.000 2.627 18 S HA 0.259 4.780 4.470 0.085 0.000 0.268 18 S C 0.111 174.806 174.600 0.158 0.000 1.130 18 S CA -0.562 57.733 58.200 0.160 0.000 0.819 18 S CB 0.696 64.043 63.200 0.244 0.000 1.100 18 S HN -0.124 nan 8.310 nan 0.000 0.465 19 N N 1.515 120.388 118.700 0.287 0.000 2.039 19 N HA 0.098 4.889 4.740 0.085 0.000 0.193 19 N C -1.306 174.308 175.510 0.172 0.000 1.044 19 N CA 1.539 54.732 53.050 0.238 0.000 0.847 19 N CB -1.893 36.758 38.487 0.273 0.000 1.030 19 N HN 0.503 nan 8.380 nan 0.000 0.422 20 P HA -0.147 nan 4.420 nan 0.000 0.217 20 P C 1.284 178.665 177.300 0.135 0.000 1.148 20 P CA 0.900 64.075 63.100 0.126 0.000 0.828 20 P CB -0.102 31.673 31.700 0.124 0.000 0.783 21 Y N 0.019 120.342 120.300 0.038 0.000 2.097 21 Y HA -0.271 4.319 4.550 0.066 0.000 0.282 21 Y C 2.177 178.082 175.900 0.008 0.000 1.152 21 Y CA 1.165 59.276 58.100 0.017 0.000 1.136 21 Y CB -1.204 37.250 38.460 -0.011 0.000 0.975 21 Y HN -0.046 nan 8.280 nan 0.000 0.498 22 c N 0.281 118.780 118.600 -0.167 0.000 2.432 22 c HA -0.096 4.525 4.570 0.085 0.000 0.282 22 c C 2.518 176.513 174.090 -0.158 0.000 1.388 22 c CA 1.301 57.474 56.329 -0.261 0.000 1.777 22 c CB -1.920 40.522 42.510 -0.114 0.000 1.882 22 c HN 0.693 nan 8.230 nan 0.000 0.520 23 N N 0.757 119.427 118.700 -0.049 0.000 2.396 23 N HA -0.091 4.701 4.740 0.085 0.000 0.180 23 N C 1.136 176.608 175.510 -0.063 0.000 1.028 23 N CA 1.018 54.055 53.050 -0.023 0.000 0.893 23 N CB -0.024 38.485 38.487 0.036 0.000 0.967 23 N HN 0.442 nan 8.380 nan 0.000 0.440 24 D N -0.454 119.892 120.400 -0.090 0.000 2.107 24 D HA -0.070 4.621 4.640 0.085 0.000 0.204 24 D C 2.009 178.226 176.300 -0.138 0.000 0.978 24 D CA 0.772 54.724 54.000 -0.079 0.000 0.852 24 D CB -0.663 40.120 40.800 -0.029 0.000 1.008 24 D HN 0.005 nan 8.370 nan 0.000 0.458 25 V N 1.072 120.835 119.914 -0.251 0.000 2.324 25 V HA -0.297 3.875 4.120 0.085 0.000 0.250 25 V C 2.706 178.631 176.094 -0.282 0.000 1.060 25 V CA 1.407 63.536 62.300 -0.286 0.000 1.042 25 V CB -0.432 31.127 31.823 -0.440 0.000 0.650 25 V HN 0.284 nan 8.190 nan 0.000 0.450 26 c N -1.090 117.349 118.600 -0.269 0.000 2.436 26 c HA -0.165 4.456 4.570 0.085 0.000 0.277 26 c C 2.994 176.993 174.090 -0.152 0.000 1.241 26 c CA 1.793 57.988 56.329 -0.224 0.000 1.721 26 c CB -1.191 41.207 42.510 -0.187 0.000 2.043 26 c HN 0.597 nan 8.230 nan 0.000 0.472 27 T N 0.642 115.129 114.554 -0.110 0.000 2.746 27 T HA -0.159 4.243 4.350 0.085 0.000 0.267 27 T C 1.502 176.159 174.700 -0.070 0.000 1.039 27 T CA 1.450 63.506 62.100 -0.073 0.000 1.142 27 T CB -0.346 68.495 68.868 -0.046 0.000 0.866 27 T HN 0.662 nan 8.240 nan 0.000 0.444 28 E N 0.963 121.117 120.200 -0.076 0.000 2.409 28 E HA -0.003 4.399 4.350 0.085 0.000 0.198 28 E C 1.407 177.966 176.600 -0.069 0.000 1.024 28 E CA 0.408 56.772 56.400 -0.060 0.000 0.861 28 E CB -0.019 29.652 29.700 -0.048 0.000 0.788 28 E HN 0.441 nan 8.360 nan 0.000 0.521 29 N N -0.221 118.419 118.700 -0.100 0.000 2.235 29 N HA 0.031 4.822 4.740 0.085 0.000 0.209 29 N C 0.710 176.167 175.510 -0.089 0.000 1.122 29 N CA 0.595 53.582 53.050 -0.104 0.000 0.845 29 N CB 1.416 39.807 38.487 -0.160 0.000 1.004 29 N HN 0.260 nan 8.380 nan 0.000 0.499 30 G N 0.495 109.251 108.800 -0.074 0.000 2.176 30 G HA2 -0.253 3.758 3.960 0.085 0.000 0.232 30 G HA3 -0.253 3.758 3.960 0.085 0.000 0.232 30 G C 0.344 175.204 174.900 -0.066 0.000 0.986 30 G CA 0.074 45.138 45.100 -0.061 0.000 0.643 30 G HN 0.521 nan 8.290 nan 0.000 0.522 31 A N -0.071 122.699 122.820 -0.084 0.000 2.366 31 A HA 0.650 5.021 4.320 0.085 0.000 0.250 31 A C 1.514 179.067 177.584 -0.052 0.000 1.099 31 A CA 1.073 53.061 52.037 -0.081 0.000 0.794 31 A CB 0.386 19.321 19.000 -0.109 0.000 1.056 31 A HN 0.131 nan 8.150 nan 0.000 0.499 32 K N -0.214 120.164 120.400 -0.037 0.000 2.166 32 K HA 0.093 4.464 4.320 0.085 0.000 0.201 32 K C 0.637 177.234 176.600 -0.005 0.000 1.052 32 K CA 1.481 57.758 56.287 -0.016 0.000 0.969 32 K CB -0.193 32.305 32.500 -0.003 0.000 0.761 32 K HN 0.899 nan 8.250 nan 0.000 0.459 33 S N -1.891 113.808 115.700 -0.002 0.000 2.755 33 S HA 0.746 5.267 4.470 0.085 0.000 0.286 33 S C -0.260 174.347 174.600 0.012 0.000 1.207 33 S CA -0.454 57.759 58.200 0.022 0.000 0.892 33 S CB 1.885 65.126 63.200 0.068 0.000 1.240 33 S HN 0.280 nan 8.310 nan 0.000 0.525 34 G N -0.531 108.309 108.800 0.068 0.000 2.356 34 G HA2 0.626 4.637 3.960 0.085 0.000 0.294 34 G HA3 0.626 4.637 3.960 0.085 0.000 0.294 34 G C -1.922 173.073 174.900 0.158 0.000 1.423 34 G CA -0.129 44.980 45.100 0.015 0.000 0.806 34 G HN 1.801 nan 8.290 nan 0.000 0.527 35 Y N -2.752 117.593 120.300 0.076 0.000 2.764 35 Y HA 0.749 5.362 4.550 0.104 0.000 0.331 35 Y C -0.559 175.387 175.900 0.076 0.000 1.280 35 Y CA -1.728 56.421 58.100 0.081 0.000 1.065 35 Y CB 0.845 39.369 38.460 0.107 0.000 1.319 35 Y HN 0.963 nan 8.280 nan 0.000 0.453 36 c N 2.162 120.922 118.600 0.266 0.000 2.295 36 c HA 0.615 5.236 4.570 0.085 0.000 0.331 36 c C -0.432 173.782 174.090 0.207 0.000 1.280 36 c CA -0.175 56.151 56.329 -0.006 0.000 1.746 36 c CB 0.230 42.484 42.510 -0.427 0.000 2.328 36 c HN 0.785 nan 8.230 nan 0.000 0.521 37 Q N 6.132 126.033 119.800 0.168 0.000 2.509 37 Q HA 0.321 4.712 4.340 0.085 0.000 0.236 37 Q C -0.450 175.672 176.000 0.204 0.000 1.073 37 Q CA -0.205 55.789 55.803 0.318 0.000 0.867 37 Q CB 0.143 29.127 28.738 0.409 0.000 1.181 37 Q HN 0.859 nan 8.270 nan 0.000 0.526 38 W N 1.996 123.353 121.300 0.095 0.000 2.123 38 W HA 0.206 4.937 4.660 0.119 0.000 0.351 38 W C 1.004 177.559 176.519 0.060 0.000 1.292 38 W CA 0.425 57.800 57.345 0.051 0.000 1.263 38 W CB 0.484 29.969 29.460 0.041 0.000 1.165 38 W HN 0.800 nan 8.180 nan 0.000 0.590 39 A N 1.773 124.755 122.820 0.270 0.000 2.596 39 A HA -0.147 4.224 4.320 0.085 0.000 0.300 39 A C 0.428 178.083 177.584 0.119 0.000 1.495 39 A CA 1.275 53.416 52.037 0.172 0.000 0.769 39 A CB -1.754 17.342 19.000 0.160 0.000 1.047 39 A HN 0.812 nan 8.150 nan 0.000 0.436 40 G N -1.551 107.309 108.800 0.099 0.000 2.828 40 G HA2 0.500 4.512 3.960 0.085 0.000 0.244 40 G HA3 0.500 4.512 3.960 0.085 0.000 0.244 40 G C 0.693 175.555 174.900 -0.063 0.000 1.365 40 G CA 0.064 45.204 45.100 0.067 0.000 1.041 40 G HN 0.477 nan 8.290 nan 0.000 0.560 41 R N -1.528 118.867 120.500 -0.175 0.000 2.119 41 R HA -0.144 4.247 4.340 0.085 0.000 0.246 41 R C 0.719 176.590 176.300 -0.715 0.000 1.146 41 R CA 1.697 57.490 56.100 -0.511 0.000 0.962 41 R CB -0.267 29.601 30.300 -0.719 0.000 0.863 41 R HN 0.544 nan 8.270 nan 0.000 0.442 42 Y N -0.746 119.510 120.300 -0.073 0.000 2.734 42 Y HA 0.373 5.019 4.550 0.159 0.000 0.278 42 Y C 0.852 176.733 175.900 -0.031 0.000 1.108 42 Y CA 0.050 58.103 58.100 -0.079 0.000 1.211 42 Y CB 0.726 39.086 38.460 -0.166 0.000 1.182 42 Y HN 0.330 nan 8.280 nan 0.000 0.547 43 G N 0.855 109.693 108.800 0.064 0.000 2.553 43 G HA2 -0.292 3.719 3.960 0.085 0.000 0.242 43 G HA3 -0.292 3.719 3.960 0.085 0.000 0.242 43 G C -0.597 174.329 174.900 0.043 0.000 1.277 43 G CA -0.840 44.330 45.100 0.116 0.000 0.910 43 G HN 0.273 nan 8.290 nan 0.000 0.576 44 N N 1.745 120.429 118.700 -0.027 0.000 2.438 44 N HA 0.548 5.340 4.740 0.085 0.000 0.267 44 N C 0.331 175.631 175.510 -0.350 0.000 1.222 44 N CA 1.047 53.880 53.050 -0.361 0.000 0.930 44 N CB 1.026 38.978 38.487 -0.892 0.000 1.083 44 N HN 1.356 nan 8.380 nan 0.000 0.476 45 A N 1.585 124.275 122.820 -0.217 0.000 2.486 45 A HA 0.464 4.835 4.320 0.085 0.000 0.300 45 A C -0.507 177.088 177.584 0.018 0.000 1.048 45 A CA -0.692 51.252 52.037 -0.155 0.000 0.696 45 A CB 0.848 19.652 19.000 -0.328 0.000 1.278 45 A HN 0.666 nan 8.150 nan 0.000 0.405 46 c N 1.464 120.084 118.600 0.033 0.000 2.629 46 c HA 0.332 4.953 4.570 0.085 0.000 0.410 46 c C -0.084 174.104 174.090 0.162 0.000 1.339 46 c CA 0.469 56.812 56.329 0.023 0.000 1.810 46 c CB -1.599 40.844 42.510 -0.112 0.000 2.549 46 c HN 0.667 nan 8.230 nan 0.000 0.589 47 Y N 2.872 123.059 120.300 -0.187 0.000 2.334 47 Y HA 0.428 5.026 4.550 0.080 0.000 0.336 47 Y C 0.057 175.678 175.900 -0.466 0.000 0.960 47 Y CA -0.476 57.390 58.100 -0.390 0.000 1.164 47 Y CB 0.464 38.417 38.460 -0.845 0.000 1.155 47 Y HN 0.773 nan 8.280 nan 0.000 0.478 48 c N 7.285 125.551 118.600 -0.557 0.000 2.347 48 c HA 0.406 5.027 4.570 0.085 0.000 0.353 48 c C -0.064 173.819 174.090 -0.346 0.000 1.273 48 c CA -1.089 55.013 56.329 -0.379 0.000 1.861 48 c CB -0.682 41.643 42.510 -0.309 0.000 2.420 48 c HN 0.516 nan 8.230 nan 0.000 0.542 49 I N 3.373 123.862 120.570 -0.136 0.000 2.308 49 I HA 0.138 4.360 4.170 0.085 0.000 0.293 49 I C 0.727 176.811 176.117 -0.055 0.000 1.078 49 I CA 0.570 61.851 61.300 -0.033 0.000 1.292 49 I CB -0.870 37.182 38.000 0.086 0.000 1.423 49 I HN 0.885 nan 8.210 nan 0.000 0.493 50 D N 4.554 124.910 120.400 -0.073 0.000 2.737 50 D HA -0.167 4.524 4.640 0.085 0.000 0.243 50 D C -0.192 176.061 176.300 -0.079 0.000 1.109 50 D CA 0.349 54.312 54.000 -0.062 0.000 0.702 50 D CB -0.551 40.231 40.800 -0.030 0.000 1.068 50 D HN 0.603 nan 8.370 nan 0.000 0.432 51 L N -1.405 119.750 121.223 -0.115 0.000 2.331 51 L HA 0.692 5.083 4.340 0.085 0.000 0.278 51 L C -1.908 174.908 176.870 -0.090 0.000 1.106 51 L CA -1.394 53.377 54.840 -0.115 0.000 0.824 51 L CB 0.682 42.646 42.059 -0.158 0.000 1.142 51 L HN -0.117 nan 8.230 nan 0.000 0.443 52 P HA -0.027 nan 4.420 nan 0.000 0.269 52 P C 0.656 177.923 177.300 -0.055 0.000 1.217 52 P CA 0.304 63.370 63.100 -0.056 0.000 0.783 52 P CB 1.022 32.693 31.700 -0.048 0.000 0.898 53 A N 3.204 125.999 122.820 -0.043 0.000 1.923 53 A HA -0.253 4.118 4.320 0.085 0.000 0.222 53 A C 2.204 179.767 177.584 -0.035 0.000 1.258 53 A CA 2.736 54.751 52.037 -0.036 0.000 0.670 53 A CB -1.916 17.067 19.000 -0.028 0.000 0.834 53 A HN 0.636 nan 8.150 nan 0.000 0.470 54 S N -0.513 115.167 115.700 -0.033 0.000 2.603 54 S HA 0.122 4.643 4.470 0.085 0.000 0.220 54 S C 0.506 175.086 174.600 -0.034 0.000 0.967 54 S CA 0.412 58.595 58.200 -0.029 0.000 0.920 54 S CB -0.113 63.073 63.200 -0.024 0.000 0.773 54 S HN 0.616 nan 8.310 nan 0.000 0.529 55 E N 3.055 123.226 120.200 -0.047 0.000 2.194 55 E HA 0.115 4.516 4.350 0.085 0.000 0.284 55 E C -0.019 176.547 176.600 -0.056 0.000 1.035 55 E CA -0.529 55.836 56.400 -0.059 0.000 0.836 55 E CB 0.386 30.034 29.700 -0.087 0.000 1.070 55 E HN 0.101 nan 8.360 nan 0.000 0.401 56 R N 4.104 124.581 120.500 -0.038 0.000 2.698 56 R HA 0.202 4.593 4.340 0.085 0.000 0.266 56 R C 0.519 176.796 176.300 -0.038 0.000 1.026 56 R CA 0.169 56.253 56.100 -0.026 0.000 1.102 56 R CB -0.381 29.918 30.300 -0.002 0.000 0.978 56 R HN 0.672 nan 8.270 nan 0.000 0.436 57 I N -2.205 118.346 120.570 -0.031 0.000 3.042 57 I HA 0.481 4.702 4.170 0.085 0.000 0.310 57 I C -0.593 175.517 176.117 -0.013 0.000 1.117 57 I CA -1.568 59.714 61.300 -0.030 0.000 1.003 57 I CB 2.019 39.991 38.000 -0.046 0.000 1.228 57 I HN 0.164 nan 8.210 nan 0.000 0.443 58 K N 2.474 122.878 120.400 0.007 0.000 2.379 58 K HA 0.309 4.681 4.320 0.085 0.000 0.284 58 K C -0.924 175.687 176.600 0.019 0.000 1.044 58 K CA 0.375 56.639 56.287 -0.038 0.000 0.974 58 K CB 0.573 33.018 32.500 -0.091 0.000 0.962 58 K HN 0.695 nan 8.250 nan 0.000 0.474 59 E N 1.427 121.623 120.200 -0.006 0.000 2.339 59 E HA 0.476 4.877 4.350 0.085 0.000 0.262 59 E C -0.315 176.320 176.600 0.059 0.000 0.934 59 E CA -0.995 55.428 56.400 0.039 0.000 0.802 59 E CB 0.942 30.654 29.700 0.020 0.000 1.275 59 E HN 0.602 nan 8.360 nan 0.000 0.427 60 G N -0.333 108.514 108.800 0.078 0.000 2.391 60 G HA2 0.333 4.345 3.960 0.085 0.000 0.234 60 G HA3 0.333 4.345 3.960 0.085 0.000 0.234 60 G C 0.448 175.385 174.900 0.061 0.000 1.284 60 G CA 0.251 45.405 45.100 0.089 0.000 0.873 60 G HN 0.945 nan 8.290 nan 0.000 0.549 61 G N 1.722 110.567 108.800 0.075 0.000 3.026 61 G HA2 -0.028 3.983 3.960 0.085 0.000 0.252 61 G HA3 -0.028 3.983 3.960 0.085 0.000 0.252 61 G C 0.202 175.126 174.900 0.040 0.000 1.070 61 G CA -0.077 45.052 45.100 0.049 0.000 1.183 61 G HN 1.270 nan 8.290 nan 0.000 0.571 62 R N -0.171 120.389 120.500 0.100 0.000 2.570 62 R HA 0.633 5.025 4.340 0.085 0.000 0.277 62 R C 0.815 177.125 176.300 0.016 0.000 1.039 62 R CA 0.120 56.285 56.100 0.108 0.000 1.065 62 R CB 0.851 31.388 30.300 0.395 0.000 0.964 62 R HN 0.696 nan 8.270 nan 0.000 0.428 63 c N 1.648 120.186 118.600 -0.104 0.000 4.131 63 c HA 0.915 5.536 4.570 0.085 0.000 0.187 63 c C 0.533 174.589 174.090 -0.057 0.000 3.211 63 c CA 0.642 56.930 56.329 -0.068 0.000 1.865 63 c CB 0.763 43.219 42.510 -0.089 0.000 3.975 63 c HN 1.223 nan 8.230 nan 0.000 0.468 64 G N 0.000 108.755 108.800 -0.075 0.000 5.446 64 G HA2 0.000 4.011 3.960 0.085 0.000 0.244 64 G HA3 0.000 4.011 3.960 0.085 0.000 0.244 64 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 64 G HN 0.000 nan 8.290 nan 0.000 0.925