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 3hh7_1_B DATA FIRST_RESID 1 DATA SEQUENCE TKcYNHQSTT PETTEIcPDS GYFcYKSSWI DGREGRIERG cTFTcPELTP DATA SEQUENCE NGKYVYccRR DKcNQ 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 0.000 174.705 174.700 0.009 0.000 1.109 1 T CA 0.000 62.127 62.100 0.045 0.000 1.349 1 T CB 0.000 68.927 68.868 0.098 0.000 0.612 2 K N 0.851 121.245 120.400 -0.009 0.000 2.164 2 K HA 0.800 5.120 4.320 0.000 0.000 0.258 2 K C -1.178 175.391 176.600 -0.052 0.000 0.951 2 K CA -0.527 55.732 56.287 -0.047 0.000 0.844 2 K CB 0.927 33.380 32.500 -0.077 0.000 1.099 2 K HN 0.767 nan 8.250 nan 0.000 0.435 3 c N 2.678 121.241 118.600 -0.061 0.000 2.802 3 c HA 0.403 4.973 4.570 0.000 0.000 0.307 3 c C -0.977 173.070 174.090 -0.071 0.000 1.222 3 c CA -1.155 55.150 56.329 -0.039 0.000 1.580 3 c CB 0.505 43.036 42.510 0.035 0.000 2.119 3 c HN 0.777 nan 8.230 nan 0.000 0.479 4 Y N 2.773 123.109 120.300 0.061 0.000 2.578 4 Y HA 0.169 4.719 4.550 0.000 0.000 0.339 4 Y C 1.567 177.489 175.900 0.037 0.000 1.231 4 Y CA 0.790 58.956 58.100 0.111 0.000 1.461 4 Y CB 0.596 39.168 38.460 0.187 0.000 1.323 4 Y HN 0.793 nan 8.280 nan 0.000 0.590 5 N N 0.558 119.417 118.700 0.265 0.000 2.167 5 N HA -0.051 4.689 4.740 0.000 0.000 0.234 5 N C -0.597 174.975 175.510 0.103 0.000 1.312 5 N CA -0.329 52.780 53.050 0.097 0.000 0.861 5 N CB -0.391 38.136 38.487 0.067 0.000 1.217 5 N HN 0.693 nan 8.380 nan 0.000 0.504 6 H N 0.070 119.182 119.070 0.070 0.000 2.629 6 H HA 0.334 4.890 4.556 0.000 0.000 0.357 6 H C -0.717 174.618 175.328 0.013 0.000 1.121 6 H CA -0.072 55.999 56.048 0.039 0.000 1.406 6 H CB 0.710 30.495 29.762 0.038 0.000 1.456 6 H HN 0.057 nan 8.280 nan 0.000 0.579 7 Q N 1.870 121.684 119.800 0.024 0.000 2.293 7 Q HA 0.218 4.559 4.340 0.000 0.000 0.251 7 Q C 0.475 176.444 176.000 -0.052 0.000 0.930 7 Q CA -0.316 55.466 55.803 -0.034 0.000 0.893 7 Q CB 1.264 30.014 28.738 0.020 0.000 1.215 7 Q HN 0.918 nan 8.270 nan 0.000 0.425 8 S N 0.610 116.238 115.700 -0.120 0.000 4.108 8 S HA -0.305 4.166 4.470 0.000 0.000 0.550 8 S C 0.972 175.548 174.600 -0.041 0.000 1.916 8 S CA 1.932 60.061 58.200 -0.119 0.000 4.207 8 S CB -1.391 61.736 63.200 -0.123 0.000 0.522 8 S HN 0.959 nan 8.310 nan 0.000 0.534 9 T N 0.089 114.636 114.554 -0.011 0.000 3.215 9 T HA 0.447 4.798 4.350 0.000 0.000 0.271 9 T C 0.466 175.195 174.700 0.049 0.000 1.012 9 T CA 0.648 62.763 62.100 0.025 0.000 0.899 9 T CB -0.471 68.391 68.868 -0.009 0.000 1.089 9 T HN 1.002 nan 8.240 nan 0.000 0.552 10 T N 0.930 115.530 114.554 0.076 0.000 2.795 10 T HA 0.333 4.683 4.350 0.000 0.000 0.314 10 T C -2.624 172.109 174.700 0.056 0.000 1.069 10 T CA -1.123 61.017 62.100 0.068 0.000 1.071 10 T CB -0.328 68.587 68.868 0.078 0.000 0.988 10 T HN 0.028 nan 8.240 nan 0.000 0.543 11 P HA 0.168 nan 4.420 nan 0.000 0.268 11 P C -0.145 177.033 177.300 -0.204 0.000 1.204 11 P CA -0.191 62.862 63.100 -0.079 0.000 0.768 11 P CB 0.197 31.871 31.700 -0.042 0.000 0.842 12 E N 1.252 121.208 120.200 -0.406 0.000 2.465 12 E HA 0.169 4.519 4.350 0.000 0.000 0.260 12 E C 0.251 176.719 176.600 -0.220 0.000 0.980 12 E CA 0.490 56.441 56.400 -0.748 0.000 0.927 12 E CB 0.141 29.560 29.700 -0.467 0.000 0.934 12 E HN 0.490 nan 8.360 nan 0.000 0.459 13 T N -0.351 114.182 114.554 -0.034 0.000 2.896 13 T HA 0.599 4.950 4.350 0.000 0.000 0.297 13 T C -0.199 174.609 174.700 0.181 0.000 1.108 13 T CA -1.063 61.092 62.100 0.093 0.000 1.004 13 T CB 1.896 70.816 68.868 0.088 0.000 1.159 13 T HN 0.433 nan 8.240 nan 0.000 0.499 14 T N -1.292 113.296 114.554 0.057 0.000 2.916 14 T HA 0.800 5.150 4.350 0.000 0.000 0.292 14 T C -0.983 173.712 174.700 -0.008 0.000 1.055 14 T CA -0.923 61.169 62.100 -0.013 0.000 1.009 14 T CB 2.014 70.797 68.868 -0.142 0.000 1.118 14 T HN 1.052 nan 8.240 nan 0.000 0.497 15 E N 1.191 121.378 120.200 -0.023 0.000 2.317 15 E HA 0.604 4.954 4.350 0.000 0.000 0.270 15 E C -1.292 175.278 176.600 -0.049 0.000 0.885 15 E CA -1.188 55.196 56.400 -0.028 0.000 0.760 15 E CB 1.856 31.547 29.700 -0.015 0.000 1.227 15 E HN 0.630 nan 8.360 nan 0.000 0.434 16 I N 2.128 122.665 120.570 -0.056 0.000 2.342 16 I HA 0.172 4.342 4.170 0.000 0.000 0.291 16 I C 0.004 176.059 176.117 -0.104 0.000 1.010 16 I CA -0.727 60.534 61.300 -0.065 0.000 1.308 16 I CB 0.804 38.772 38.000 -0.054 0.000 1.400 16 I HN 0.606 nan 8.210 nan 0.000 0.488 17 c N 7.600 126.128 118.600 -0.121 0.000 2.657 17 c HA 0.104 4.674 4.570 0.000 0.000 0.404 17 c C -0.456 173.433 174.090 -0.336 0.000 1.291 17 c CA -0.547 55.623 56.329 -0.267 0.000 2.218 17 c CB -0.055 42.351 42.510 -0.173 0.000 2.687 17 c HN 0.646 nan 8.230 nan 0.000 0.634 18 P HA -0.040 nan 4.420 nan 0.000 0.217 18 P C -0.230 176.969 177.300 -0.168 0.000 1.150 18 P CA 1.583 64.455 63.100 -0.380 0.000 0.832 18 P CB 0.058 31.474 31.700 -0.472 0.000 0.787 19 D N -4.532 115.820 120.400 -0.080 0.000 2.677 19 D HA 0.131 4.772 4.640 0.000 0.000 0.298 19 D C 0.617 177.032 176.300 0.191 0.000 1.250 19 D CA -0.418 53.643 54.000 0.102 0.000 0.888 19 D CB -0.162 40.722 40.800 0.140 0.000 1.397 19 D HN -0.229 nan 8.370 nan 0.000 0.461 20 S N -1.364 114.418 115.700 0.138 0.000 2.469 20 S HA 0.016 4.487 4.470 0.000 0.000 0.238 20 S C 1.884 176.584 174.600 0.168 0.000 0.998 20 S CA 0.838 59.115 58.200 0.128 0.000 0.957 20 S CB -0.870 62.378 63.200 0.080 0.000 0.764 20 S HN 0.702 nan 8.310 nan 0.000 0.514 21 G N -0.620 108.293 108.800 0.189 0.000 2.712 21 G HA2 0.150 4.110 3.960 0.000 0.000 0.212 21 G HA3 0.150 4.110 3.960 0.000 0.000 0.212 21 G C 0.145 175.150 174.900 0.175 0.000 1.142 21 G CA -0.259 44.929 45.100 0.148 0.000 0.789 21 G HN 0.539 nan 8.290 nan 0.000 0.535 22 Y N 0.171 120.527 120.300 0.094 0.000 2.326 22 Y HA 0.457 5.007 4.550 0.000 0.000 0.333 22 Y C 0.489 176.439 175.900 0.083 0.000 1.240 22 Y CA -0.791 57.307 58.100 -0.004 0.000 1.365 22 Y CB 0.744 39.199 38.460 -0.008 0.000 1.289 22 Y HN 0.181 nan 8.280 nan 0.000 0.548 23 F N -1.610 118.469 119.950 0.216 0.000 2.849 23 F HA 0.798 5.326 4.527 0.001 0.000 0.341 23 F C -1.146 174.751 175.800 0.162 0.000 1.185 23 F CA -1.897 56.185 58.000 0.136 0.000 1.007 23 F CB 0.211 39.249 39.000 0.062 0.000 1.454 23 F HN 0.235 nan 8.300 nan 0.000 0.518 24 c N 0.568 119.409 118.600 0.403 0.000 2.397 24 c HA 0.781 5.351 4.570 0.000 0.000 0.343 24 c C -0.816 173.488 174.090 0.356 0.000 1.188 24 c CA -0.700 55.789 56.329 0.268 0.000 1.992 24 c CB 0.584 43.192 42.510 0.162 0.000 2.358 24 c HN 0.826 nan 8.230 nan 0.000 0.518 25 Y N -0.421 119.959 120.300 0.132 0.000 2.588 25 Y HA 0.761 5.311 4.550 0.000 0.000 0.343 25 Y C -0.905 175.091 175.900 0.160 0.000 1.065 25 Y CA -1.125 57.056 58.100 0.135 0.000 1.038 25 Y CB 1.264 39.795 38.460 0.119 0.000 1.297 25 Y HN 0.649 nan 8.280 nan 0.000 0.467 26 K N 2.366 122.885 120.400 0.199 0.000 2.541 26 K HA 0.588 4.908 4.320 0.000 0.000 0.250 26 K C -1.802 175.008 176.600 0.351 0.000 0.950 26 K CA -0.594 55.795 56.287 0.169 0.000 0.805 26 K CB 1.921 34.599 32.500 0.297 0.000 1.166 26 K HN 0.822 nan 8.250 nan 0.000 0.430 27 S N 2.304 118.163 115.700 0.264 0.000 2.561 27 S HA 0.433 4.904 4.470 0.000 0.000 0.303 27 S C -1.540 173.153 174.600 0.154 0.000 1.110 27 S CA -0.498 57.853 58.200 0.251 0.000 1.034 27 S CB 1.577 64.994 63.200 0.362 0.000 1.010 27 S HN 0.548 nan 8.310 nan 0.000 0.482 28 S N 4.718 120.292 115.700 -0.210 0.000 2.500 28 S HA 0.887 5.357 4.470 0.000 0.000 0.301 28 S C -1.176 173.423 174.600 -0.002 0.000 1.092 28 S CA -0.685 57.319 58.200 -0.327 0.000 1.030 28 S CB 0.512 63.120 63.200 -0.987 0.000 1.031 28 S HN 0.807 nan 8.310 nan 0.000 0.483 29 W N 3.469 124.654 121.300 -0.192 0.000 3.018 29 W HA 0.766 5.426 4.660 -0.000 0.000 0.352 29 W C -2.161 174.312 176.519 -0.076 0.000 1.230 29 W CA -1.169 56.107 57.345 -0.115 0.000 1.162 29 W CB 0.488 29.902 29.460 -0.076 0.000 1.483 29 W HN 0.457 nan 8.180 nan 0.000 0.584 30 I N 2.308 122.952 120.570 0.123 0.000 2.354 30 I HA 0.162 4.332 4.170 0.000 0.000 0.292 30 I C -0.773 175.453 176.117 0.182 0.000 0.989 30 I CA -0.492 60.822 61.300 0.022 0.000 1.188 30 I CB 1.386 39.398 38.000 0.021 0.000 1.342 30 I HN 0.381 nan 8.210 nan 0.000 0.457 31 D N 5.528 125.989 120.400 0.102 0.000 2.454 31 D HA 0.456 5.096 4.640 0.000 0.000 0.225 31 D C 0.779 177.124 176.300 0.075 0.000 1.081 31 D CA 0.602 54.706 54.000 0.173 0.000 0.864 31 D CB 0.912 41.846 40.800 0.223 0.000 1.040 31 D HN 0.794 nan 8.370 nan 0.000 0.517 32 G N 5.286 114.127 108.800 0.068 0.000 3.879 32 G HA2 -0.382 3.578 3.960 0.000 0.000 0.318 32 G HA3 -0.382 3.578 3.960 0.000 0.000 0.318 32 G C 1.057 175.971 174.900 0.022 0.000 1.344 32 G CA 0.492 45.615 45.100 0.038 0.000 1.024 32 G HN 0.554 nan 8.290 nan 0.000 0.681 33 R N 1.160 121.664 120.500 0.007 0.000 2.509 33 R HA 0.331 4.671 4.340 0.000 0.000 0.297 33 R C 0.564 176.846 176.300 -0.030 0.000 0.951 33 R CA 0.334 56.430 56.100 -0.007 0.000 1.103 33 R CB 0.935 31.231 30.300 -0.007 0.000 1.283 33 R HN 0.530 nan 8.270 nan 0.000 0.534 34 E N 1.076 121.250 120.200 -0.042 0.000 2.146 34 E HA 0.246 4.596 4.350 0.000 0.000 0.282 34 E C -0.419 176.083 176.600 -0.164 0.000 0.989 34 E CA -0.516 55.834 56.400 -0.084 0.000 0.799 34 E CB 1.121 30.780 29.700 -0.070 0.000 1.088 34 E HN 0.190 nan 8.360 nan 0.000 0.397 35 G N 4.393 113.082 108.800 -0.184 0.000 2.403 35 G HA2 0.303 4.264 3.960 0.000 0.000 0.259 35 G HA3 0.303 4.264 3.960 0.000 0.000 0.259 35 G C -0.477 174.166 174.900 -0.429 0.000 1.244 35 G CA -0.381 44.548 45.100 -0.284 0.000 0.849 35 G HN 0.541 nan 8.290 nan 0.000 0.532 36 R N 0.897 120.936 120.500 -0.769 0.000 2.808 36 R HA 0.568 4.908 4.340 0.000 0.000 0.272 36 R C -1.016 174.661 176.300 -1.039 0.000 0.995 36 R CA -0.849 54.681 56.100 -0.949 0.000 0.917 36 R CB 2.399 31.939 30.300 -1.267 0.000 1.217 36 R HN 0.433 nan 8.270 nan 0.000 0.471 37 I N 0.605 120.799 120.570 -0.626 0.000 2.545 37 I HA 0.338 4.509 4.170 0.000 0.000 0.292 37 I C -0.560 175.516 176.117 -0.068 0.000 1.040 37 I CA -0.661 60.458 61.300 -0.302 0.000 1.068 37 I CB 2.400 40.287 38.000 -0.188 0.000 1.251 37 I HN 0.542 nan 8.210 nan 0.000 0.424 38 E N 6.028 126.361 120.200 0.223 0.000 2.212 38 E HA 0.623 4.973 4.350 0.000 0.000 0.268 38 E C -1.232 175.313 176.600 -0.092 0.000 0.902 38 E CA -0.745 55.767 56.400 0.187 0.000 0.779 38 E CB 1.820 31.768 29.700 0.414 0.000 1.172 38 E HN 0.512 nan 8.360 nan 0.000 0.409 39 R N 1.925 122.270 120.500 -0.258 0.000 2.673 39 R HA 0.747 5.087 4.340 0.000 0.000 0.281 39 R C -0.563 175.436 176.300 -0.502 0.000 0.991 39 R CA -0.748 55.064 56.100 -0.480 0.000 0.896 39 R CB 2.338 32.462 30.300 -0.293 0.000 1.201 39 R HN 0.711 nan 8.270 nan 0.000 0.457 40 G N 0.488 108.865 108.800 -0.705 0.000 2.325 40 G HA2 0.210 4.170 3.960 0.000 0.000 0.295 40 G HA3 0.210 4.170 3.960 0.000 0.000 0.295 40 G C -1.321 173.604 174.900 0.042 0.000 1.274 40 G CA -0.707 44.285 45.100 -0.180 0.000 0.857 40 G HN 0.612 nan 8.290 nan 0.000 0.499 41 c N 0.084 118.779 118.600 0.159 0.000 2.536 41 c HA 0.864 5.434 4.570 0.000 0.000 0.396 41 c C 0.862 175.126 174.090 0.290 0.000 1.279 41 c CA 0.241 56.701 56.329 0.218 0.000 2.148 41 c CB 0.565 43.140 42.510 0.109 0.000 2.584 41 c HN 0.923 nan 8.230 nan 0.000 0.579 42 T N 0.903 115.502 114.554 0.074 0.000 2.889 42 T HA 0.523 4.873 4.350 0.000 0.000 0.315 42 T C -0.028 174.061 174.700 -1.019 0.000 1.291 42 T CA -0.489 61.361 62.100 -0.417 0.000 1.028 42 T CB 0.772 69.289 68.868 -0.585 0.000 1.235 42 T HN 0.543 nan 8.240 nan 0.000 0.491 43 F N 1.211 120.537 119.950 -1.040 0.000 2.695 43 F HA 0.572 5.099 4.527 -0.000 0.000 0.303 43 F C 0.581 176.086 175.800 -0.491 0.000 1.091 43 F CA -0.497 56.917 58.000 -0.976 0.000 1.300 43 F CB -0.053 38.396 39.000 -0.918 0.000 1.071 43 F HN 0.474 nan 8.300 nan 0.000 0.578 44 T N 0.656 114.896 114.554 -0.522 0.000 3.032 44 T HA 0.322 4.672 4.350 0.000 0.000 0.312 44 T C -1.034 173.629 174.700 -0.061 0.000 1.078 44 T CA -0.734 61.322 62.100 -0.073 0.000 1.028 44 T CB 0.750 69.554 68.868 -0.106 0.000 1.091 44 T HN 0.251 nan 8.240 nan 0.000 0.457 45 c N 8.426 127.153 118.600 0.212 0.000 2.629 45 c HA 0.564 5.134 4.570 0.000 0.000 0.410 45 c C -1.612 172.455 174.090 -0.038 0.000 1.339 45 c CA -1.346 55.067 56.329 0.139 0.000 1.810 45 c CB -0.405 42.194 42.510 0.149 0.000 2.549 45 c HN 0.723 nan 8.230 nan 0.000 0.589 46 P HA 0.160 nan 4.420 nan 0.000 0.272 46 P C -0.554 176.706 177.300 -0.066 0.000 1.223 46 P CA 0.076 63.080 63.100 -0.160 0.000 0.784 46 P CB 0.510 32.062 31.700 -0.246 0.000 0.923 47 E N 0.934 121.091 120.200 -0.071 0.000 2.415 47 E HA 0.088 4.438 4.350 0.000 0.000 0.262 47 E C -0.784 175.799 176.600 -0.028 0.000 1.038 47 E CA -0.263 56.114 56.400 -0.039 0.000 0.921 47 E CB 0.012 29.683 29.700 -0.048 0.000 0.950 47 E HN 0.276 nan 8.360 nan 0.000 0.438 48 L N 4.845 126.070 121.223 0.004 0.000 2.295 48 L HA 0.267 4.607 4.340 0.000 0.000 0.288 48 L C -0.095 176.773 176.870 -0.003 0.000 1.079 48 L CA 0.130 54.981 54.840 0.019 0.000 0.830 48 L CB 0.031 42.123 42.059 0.055 0.000 1.200 48 L HN 0.689 nan 8.230 nan 0.000 0.438 49 T N 2.667 117.204 114.554 -0.028 0.000 2.813 49 T HA 0.303 4.653 4.350 0.000 0.000 0.297 49 T C -1.538 173.157 174.700 -0.008 0.000 1.036 49 T CA -1.189 60.886 62.100 -0.041 0.000 1.044 49 T CB 0.489 69.299 68.868 -0.095 0.000 0.993 49 T HN 0.501 nan 8.240 nan 0.000 0.535 50 P HA -0.090 nan 4.420 nan 0.000 0.216 50 P C 1.033 178.350 177.300 0.029 0.000 1.150 50 P CA 1.056 64.162 63.100 0.011 0.000 0.843 50 P CB -0.001 31.702 31.700 0.004 0.000 0.787 51 N N -1.203 117.519 118.700 0.036 0.000 2.280 51 N HA 0.063 4.803 4.740 0.000 0.000 0.192 51 N C 1.033 176.619 175.510 0.127 0.000 1.109 51 N CA 0.199 53.296 53.050 0.078 0.000 0.855 51 N CB 0.173 38.716 38.487 0.094 0.000 0.974 51 N HN 0.095 nan 8.380 nan 0.000 0.482 52 G N 0.938 109.794 108.800 0.094 0.000 2.441 52 G HA2 0.050 4.011 3.960 0.000 0.000 0.243 52 G HA3 0.050 4.011 3.960 0.000 0.000 0.243 52 G C 0.756 175.711 174.900 0.093 0.000 1.281 52 G CA -0.262 44.909 45.100 0.118 0.000 0.854 52 G HN 0.078 nan 8.290 nan 0.000 0.560 53 K N 0.522 120.959 120.400 0.062 0.000 2.168 53 K HA 0.137 4.457 4.320 0.000 0.000 0.201 53 K C -0.044 176.657 176.600 0.167 0.000 1.049 53 K CA 0.893 57.221 56.287 0.069 0.000 0.974 53 K CB 0.250 32.760 32.500 0.016 0.000 0.792 53 K HN 0.735 nan 8.250 nan 0.000 0.463 54 Y N -2.921 117.448 120.300 0.115 0.000 2.641 54 Y HA 0.555 5.105 4.550 0.000 0.000 0.333 54 Y C -1.331 174.663 175.900 0.155 0.000 1.174 54 Y CA -1.605 56.562 58.100 0.111 0.000 1.057 54 Y CB 1.078 39.586 38.460 0.081 0.000 1.322 54 Y HN -0.361 nan 8.280 nan 0.000 0.457 55 V N 2.729 122.896 119.914 0.422 0.000 2.638 55 V HA 0.434 4.554 4.120 0.000 0.000 0.306 55 V C -1.711 174.666 176.094 0.472 0.000 1.052 55 V CA -0.713 61.819 62.300 0.386 0.000 0.885 55 V CB 1.777 33.736 31.823 0.227 0.000 0.999 55 V HN 0.775 nan 8.190 nan 0.000 0.424 56 Y N 4.359 124.857 120.300 0.329 0.000 2.338 56 Y HA 0.683 5.233 4.550 -0.000 0.000 0.333 56 Y C -0.515 175.533 175.900 0.246 0.000 0.968 56 Y CA -1.181 57.053 58.100 0.223 0.000 1.123 56 Y CB 1.620 40.185 38.460 0.175 0.000 1.165 56 Y HN 0.661 nan 8.280 nan 0.000 0.452 57 c N 5.507 124.023 118.600 -0.139 0.000 2.408 57 c HA 0.826 5.397 4.570 0.000 0.000 0.321 57 c C -0.629 173.200 174.090 -0.435 0.000 1.245 57 c CA -0.916 55.344 56.329 -0.115 0.000 1.523 57 c CB -0.649 41.885 42.510 0.039 0.000 2.178 57 c HN 0.997 nan 8.230 nan 0.000 0.488 58 c N 2.814 121.239 118.600 -0.292 0.000 3.082 58 c HA 0.599 5.169 4.570 0.000 0.000 0.324 58 c C 0.835 174.897 174.090 -0.046 0.000 1.210 58 c CA -0.850 55.298 56.329 -0.302 0.000 1.366 58 c CB 1.370 43.586 42.510 -0.490 0.000 1.756 58 c HN 0.997 nan 8.230 nan 0.000 0.485 59 R N -0.200 120.274 120.500 -0.044 0.000 2.140 59 R HA 0.125 4.465 4.340 0.000 0.000 0.213 59 R C 0.340 176.690 176.300 0.083 0.000 1.059 59 R CA 0.349 56.480 56.100 0.052 0.000 1.000 59 R CB -0.007 30.294 30.300 0.002 0.000 0.910 59 R HN 0.582 nan 8.270 nan 0.000 0.455 60 R N 1.997 122.531 120.500 0.057 0.000 2.490 60 R HA 0.058 4.398 4.340 0.000 0.000 0.280 60 R C -0.537 175.803 176.300 0.066 0.000 1.077 60 R CA -0.502 55.634 56.100 0.060 0.000 1.065 60 R CB -0.100 30.233 30.300 0.056 0.000 1.003 60 R HN -0.012 nan 8.270 nan 0.000 0.470 61 D N 2.807 123.235 120.400 0.048 0.000 2.658 61 D HA -0.103 4.538 4.640 0.000 0.000 0.230 61 D C 0.301 176.611 176.300 0.017 0.000 1.118 61 D CA 0.997 55.010 54.000 0.021 0.000 0.848 61 D CB 0.228 41.029 40.800 0.001 0.000 1.160 61 D HN 0.335 nan 8.370 nan 0.000 0.497 62 K N 0.601 120.988 120.400 -0.023 0.000 3.069 62 K HA -0.256 4.064 4.320 0.000 0.000 0.267 62 K C 1.112 177.830 176.600 0.196 0.000 1.082 62 K CA 0.797 57.055 56.287 -0.049 0.000 0.782 62 K CB -2.331 30.036 32.500 -0.222 0.000 1.230 62 K HN 0.675 nan 8.250 nan 0.000 0.488 63 c N -0.214 118.493 118.600 0.179 0.000 2.522 63 c HA 0.050 4.620 4.570 0.000 0.000 0.271 63 c C 1.352 175.635 174.090 0.320 0.000 1.425 63 c CA 0.243 56.706 56.329 0.224 0.000 1.751 63 c CB -0.816 41.785 42.510 0.152 0.000 1.775 63 c HN 0.573 nan 8.230 nan 0.000 0.557 64 N N 0.588 119.488 118.700 0.333 0.000 2.380 64 N HA 0.066 4.806 4.740 0.000 0.000 0.255 64 N C 0.147 175.807 175.510 0.250 0.000 1.158 64 N CA -0.104 53.134 53.050 0.315 0.000 0.878 64 N CB -0.433 38.172 38.487 0.197 0.000 1.138 64 N HN 0.776 nan 8.380 nan 0.000 0.509 65 Q N 0.000 119.921 119.800 0.202 0.000 0.000 65 Q HA 0.000 4.340 4.340 0.000 0.000 0.000 65 Q CA 0.000 55.701 55.803 -0.170 0.000 0.000 65 Q CB 0.000 28.601 28.738 -0.229 0.000 0.000 65 Q HN 0.000 nan 8.270 nan 0.000 0.000