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 2h5f_1_A DATA FIRST_RESID 3 DATA SEQUENCE VGLPHGFcIQ cNRKTWSNcS IGHRcLPYHM TcYTLYKPDE NGEMKWAVKG DATA SEQUENCE cARMcPTAKS GERVKccTGA ScNSD 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 3 V HA 0.000 nan 4.120 nan 0.000 0.000 3 V C 0.000 176.106 176.094 0.020 0.000 0.000 3 V CA 0.000 62.315 62.300 0.026 0.000 0.000 3 V CB 0.000 31.835 31.823 0.020 0.000 0.000 4 G N 1.519 110.331 108.800 0.020 0.000 2.225 4 G HA2 -0.175 3.785 3.960 0.000 0.000 0.267 4 G HA3 -0.175 3.785 3.960 0.000 0.000 0.267 4 G C -0.371 174.527 174.900 -0.002 0.000 1.024 4 G CA 0.605 45.716 45.100 0.018 0.000 0.784 4 G HN 0.926 nan 8.290 nan 0.000 0.507 5 L N 1.666 122.883 121.223 -0.011 0.000 2.490 5 L HA 0.318 4.658 4.340 0.000 0.000 0.274 5 L C -0.897 175.885 176.870 -0.147 0.000 1.201 5 L CA -1.713 53.058 54.840 -0.115 0.000 0.869 5 L CB -0.018 41.944 42.059 -0.161 0.000 1.123 5 L HN 0.100 nan 8.230 nan 0.000 0.484 6 P HA 0.186 nan 4.420 nan 0.000 0.271 6 P C -1.276 175.877 177.300 -0.246 0.000 1.216 6 P CA 0.042 62.984 63.100 -0.264 0.000 0.771 6 P CB 0.508 32.105 31.700 -0.171 0.000 0.864 7 H N -0.704 118.307 119.070 -0.098 0.000 3.037 7 H HA 0.671 5.227 4.556 0.000 0.000 0.355 7 H C -0.138 175.215 175.328 0.043 0.000 1.263 7 H CA -1.096 54.931 56.048 -0.036 0.000 1.129 7 H CB 0.371 30.104 29.762 -0.048 0.000 1.861 7 H HN 0.481 nan 8.280 nan 0.000 0.546 8 G N -0.198 108.725 108.800 0.206 0.000 2.580 8 G HA2 0.398 4.358 3.960 0.000 0.000 0.278 8 G HA3 0.398 4.358 3.960 0.000 0.000 0.278 8 G C -1.474 173.624 174.900 0.329 0.000 1.212 8 G CA -0.623 44.598 45.100 0.202 0.000 0.939 8 G HN 0.575 nan 8.290 nan 0.000 0.513 9 F N 0.232 120.243 119.950 0.101 0.000 2.659 9 F HA 0.519 5.046 4.527 0.000 0.000 0.342 9 F C -0.450 175.364 175.800 0.024 0.000 1.168 9 F CA -0.819 57.226 58.000 0.076 0.000 1.003 9 F CB 0.993 40.024 39.000 0.052 0.000 1.267 9 F HN 0.550 nan 8.300 nan 0.000 0.463 10 c N 4.075 122.493 118.600 -0.303 0.000 3.171 10 c HA 0.633 5.203 4.570 0.000 0.000 0.308 10 c C -0.034 173.865 174.090 -0.319 0.000 1.334 10 c CA -1.094 55.106 56.329 -0.215 0.000 1.473 10 c CB 1.527 43.968 42.510 -0.115 0.000 1.866 10 c HN 0.564 nan 8.230 nan 0.000 0.465 11 I N 1.797 122.221 120.570 -0.244 0.000 2.618 11 I HA 0.210 4.380 4.170 0.000 0.000 0.284 11 I C 0.216 176.229 176.117 -0.174 0.000 1.146 11 I CA 0.320 61.490 61.300 -0.216 0.000 1.425 11 I CB -0.118 37.757 38.000 -0.208 0.000 1.383 11 I HN 0.815 nan 8.210 nan 0.000 0.562 12 Q N 4.861 124.616 119.800 -0.076 0.000 2.533 12 Q HA 0.573 4.913 4.340 0.000 0.000 0.251 12 Q C -0.856 175.160 176.000 0.027 0.000 0.966 12 Q CA -0.412 55.369 55.803 -0.036 0.000 0.714 12 Q CB 1.869 30.606 28.738 -0.002 0.000 1.284 12 Q HN 1.030 nan 8.270 nan 0.000 0.478 13 c N -0.377 118.241 118.600 0.030 0.000 3.311 13 c HA 0.583 5.154 4.570 0.000 0.000 0.325 13 c C -1.268 172.889 174.090 0.111 0.000 1.352 13 c CA -0.971 55.409 56.329 0.084 0.000 1.308 13 c CB 1.661 44.246 42.510 0.125 0.000 1.619 13 c HN 0.667 nan 8.230 nan 0.000 0.469 14 N N 0.822 119.577 118.700 0.092 0.000 2.473 14 N HA 0.331 5.071 4.740 0.000 0.000 0.291 14 N C 0.795 176.325 175.510 0.032 0.000 1.083 14 N CA -0.320 52.767 53.050 0.061 0.000 0.951 14 N CB 1.954 40.451 38.487 0.017 0.000 1.164 14 N HN 0.836 nan 8.380 nan 0.000 0.480 15 R N 1.381 121.795 120.500 -0.144 0.000 2.081 15 R HA -0.032 4.308 4.340 0.000 0.000 0.235 15 R C 0.691 176.895 176.300 -0.160 0.000 1.131 15 R CA 1.322 57.198 56.100 -0.373 0.000 0.960 15 R CB 0.230 29.862 30.300 -1.113 0.000 0.856 15 R HN 0.292 nan 8.270 nan 0.000 0.436 16 K N 0.566 120.892 120.400 -0.124 0.000 2.374 16 K HA 0.056 4.376 4.320 0.000 0.000 0.196 16 K C 0.563 177.185 176.600 0.035 0.000 1.023 16 K CA 0.520 56.779 56.287 -0.047 0.000 1.103 16 K CB 0.748 33.197 32.500 -0.083 0.000 0.848 16 K HN 0.407 nan 8.250 nan 0.000 0.528 17 T N -2.724 111.850 114.554 0.033 0.000 2.729 17 T HA 0.098 4.448 4.350 0.000 0.000 0.298 17 T C 0.660 175.523 174.700 0.271 0.000 1.013 17 T CA -0.338 61.786 62.100 0.040 0.000 0.957 17 T CB 0.641 69.521 68.868 0.020 0.000 1.130 17 T HN 0.111 nan 8.240 nan 0.000 0.526 18 W N 1.302 122.600 121.300 -0.004 0.000 3.239 18 W HA 0.348 5.008 4.660 0.000 0.000 0.368 18 W C 1.155 177.683 176.519 0.015 0.000 1.154 18 W CA -0.955 56.392 57.345 0.004 0.000 1.860 18 W CB -1.434 28.026 29.460 0.001 0.000 1.094 18 W HN 0.856 nan 8.180 nan 0.000 0.643 19 S N 0.884 116.713 115.700 0.216 0.000 2.584 19 S HA 0.102 4.572 4.470 0.000 0.000 0.270 19 S C 0.195 174.871 174.600 0.128 0.000 1.346 19 S CA -0.400 57.886 58.200 0.143 0.000 1.018 19 S CB 1.182 64.448 63.200 0.111 0.000 0.899 19 S HN 0.149 nan 8.310 nan 0.000 0.542 20 N N 0.631 119.396 118.700 0.108 0.000 2.420 20 N HA 0.193 4.933 4.740 0.000 0.000 0.249 20 N C 0.103 175.665 175.510 0.086 0.000 1.033 20 N CA -0.606 52.494 53.050 0.084 0.000 0.944 20 N CB 0.320 38.846 38.487 0.065 0.000 1.113 20 N HN 0.658 nan 8.380 nan 0.000 0.502 21 c N 1.434 120.092 118.600 0.096 0.000 2.576 21 c HA 0.104 4.674 4.570 0.000 0.000 0.267 21 c C 2.017 176.109 174.090 0.005 0.000 1.364 21 c CA -0.011 56.370 56.329 0.087 0.000 1.723 21 c CB -1.228 41.409 42.510 0.212 0.000 1.778 21 c HN 0.684 nan 8.230 nan 0.000 0.572 22 S N 0.366 116.068 115.700 0.003 0.000 2.558 22 S HA 0.124 4.594 4.470 0.000 0.000 0.217 22 S C 0.607 175.175 174.600 -0.053 0.000 0.975 22 S CA 0.439 58.623 58.200 -0.026 0.000 0.912 22 S CB -0.038 63.158 63.200 -0.006 0.000 0.776 22 S HN 0.494 nan 8.310 nan 0.000 0.526 23 I N 1.365 121.888 120.570 -0.078 0.000 2.377 23 I HA 0.645 4.815 4.170 0.000 0.000 0.293 23 I C 0.879 176.789 176.117 -0.346 0.000 0.987 23 I CA -1.309 59.897 61.300 -0.156 0.000 1.185 23 I CB 0.688 38.605 38.000 -0.138 0.000 1.341 23 I HN 0.288 nan 8.210 nan 0.000 0.455 24 G N 3.030 111.614 108.800 -0.360 0.000 2.562 24 G HA2 0.581 4.542 3.960 0.000 0.000 0.275 24 G HA3 0.581 4.542 3.960 0.000 0.000 0.275 24 G C -0.533 173.588 174.900 -1.298 0.000 1.196 24 G CA -0.049 44.631 45.100 -0.699 0.000 0.908 24 G HN 0.761 nan 8.290 nan 0.000 0.524 25 H N -0.615 117.874 119.070 -0.968 0.000 3.008 25 H HA 0.328 4.884 4.556 0.000 0.000 0.354 25 H C -0.170 174.765 175.328 -0.655 0.000 1.252 25 H CA -0.723 54.939 56.048 -0.645 0.000 1.117 25 H CB 1.515 31.115 29.762 -0.271 0.000 1.857 25 H HN 0.456 nan 8.280 nan 0.000 0.547 26 R N 0.483 120.964 120.500 -0.032 0.000 2.585 26 R HA 0.161 4.501 4.340 0.000 0.000 0.275 26 R C -0.152 176.132 176.300 -0.026 0.000 1.018 26 R CA 0.133 56.271 56.100 0.063 0.000 1.072 26 R CB 0.191 30.449 30.300 -0.070 0.000 0.953 26 R HN 0.353 nan 8.270 nan 0.000 0.419 27 c N 2.586 121.221 118.600 0.058 0.000 2.347 27 c HA 0.302 4.873 4.570 0.000 0.000 0.366 27 c C 0.413 174.474 174.090 -0.049 0.000 1.241 27 c CA -0.831 55.523 56.329 0.041 0.000 2.360 27 c CB 0.377 42.980 42.510 0.154 0.000 2.290 27 c HN 0.564 nan 8.230 nan 0.000 0.587 28 L N 2.478 123.608 121.223 -0.154 0.000 2.483 28 L HA 0.216 4.556 4.340 0.000 0.000 0.275 28 L C -2.031 174.723 176.870 -0.192 0.000 1.220 28 L CA -1.296 53.359 54.840 -0.307 0.000 0.833 28 L CB -0.452 41.198 42.059 -0.682 0.000 1.102 28 L HN 0.448 nan 8.230 nan 0.000 0.490 29 P HA -0.037 nan 4.420 nan 0.000 0.260 29 P C -0.800 176.499 177.300 -0.002 0.000 1.172 29 P CA 0.701 63.712 63.100 -0.148 0.000 0.760 29 P CB -0.047 31.582 31.700 -0.118 0.000 0.773 30 Y N -0.683 119.714 120.300 0.160 0.000 4.936 30 Y HA -0.271 4.279 4.550 0.000 0.000 0.260 30 Y C 0.625 176.703 175.900 0.297 0.000 0.928 30 Y CA 0.541 58.755 58.100 0.189 0.000 1.869 30 Y CB -2.770 35.789 38.460 0.164 0.000 1.344 30 Y HN 0.594 nan 8.280 nan 0.000 0.521 31 H N 1.497 120.665 119.070 0.164 0.000 2.969 31 H HA 0.256 4.813 4.556 0.000 0.000 0.269 31 H C 0.803 176.202 175.328 0.119 0.000 1.223 31 H CA -0.299 55.832 56.048 0.138 0.000 1.400 31 H CB 0.433 30.271 29.762 0.127 0.000 1.500 31 H HN 0.195 nan 8.280 nan 0.000 0.486 32 M N 1.184 120.903 119.600 0.198 0.000 2.333 32 M HA 0.093 4.573 4.480 0.000 0.000 0.257 32 M C 0.380 176.746 176.300 0.111 0.000 1.078 32 M CA 0.156 55.536 55.300 0.132 0.000 1.005 32 M CB -0.029 32.630 32.600 0.098 0.000 1.444 32 M HN 0.224 nan 8.290 nan 0.000 0.496 33 T N 1.107 115.731 114.554 0.116 0.000 2.794 33 T HA 0.424 4.774 4.350 0.000 0.000 0.280 33 T C -0.103 174.679 174.700 0.137 0.000 0.987 33 T CA -0.397 61.767 62.100 0.105 0.000 0.993 33 T CB 1.942 70.860 68.868 0.084 0.000 0.939 33 T HN 0.190 nan 8.240 nan 0.000 0.449 34 c N 3.531 122.195 118.600 0.107 0.000 2.398 34 c HA 0.799 5.370 4.570 0.000 0.000 0.364 34 c C -0.279 173.896 174.090 0.141 0.000 1.219 34 c CA -0.900 55.472 56.329 0.072 0.000 2.312 34 c CB -0.807 41.702 42.510 -0.001 0.000 2.428 34 c HN 0.982 nan 8.230 nan 0.000 0.564 35 Y N -0.618 119.686 120.300 0.006 0.000 2.597 35 Y HA 0.729 5.279 4.550 -0.000 0.000 0.340 35 Y C -0.466 175.429 175.900 -0.008 0.000 1.097 35 Y CA -0.837 57.272 58.100 0.015 0.000 1.037 35 Y CB 1.191 39.669 38.460 0.029 0.000 1.305 35 Y HN 0.642 nan 8.280 nan 0.000 0.463 36 T N 2.193 116.817 114.554 0.116 0.000 2.848 36 T HA 0.573 4.923 4.350 0.000 0.000 0.285 36 T C -1.719 173.103 174.700 0.203 0.000 0.995 36 T CA -0.715 61.366 62.100 -0.032 0.000 0.970 36 T CB 1.362 70.070 68.868 -0.266 0.000 0.976 36 T HN 1.064 nan 8.240 nan 0.000 0.441 37 L N 4.410 125.743 121.223 0.183 0.000 2.296 37 L HA 0.647 4.987 4.340 0.000 0.000 0.286 37 L C -1.641 175.284 176.870 0.091 0.000 1.023 37 L CA -1.111 53.878 54.840 0.249 0.000 0.812 37 L CB 0.883 43.123 42.059 0.302 0.000 1.223 37 L HN 0.781 nan 8.230 nan 0.000 0.421 38 Y N 4.050 124.460 120.300 0.183 0.000 2.352 38 Y HA 0.549 5.099 4.550 0.001 0.000 0.339 38 Y C -0.308 175.649 175.900 0.095 0.000 0.992 38 Y CA -0.798 57.396 58.100 0.156 0.000 1.100 38 Y CB 1.635 40.181 38.460 0.144 0.000 1.192 38 Y HN 0.464 nan 8.280 nan 0.000 0.458 39 K N 1.832 122.344 120.400 0.187 0.000 2.533 39 K HA 0.714 5.034 4.320 0.000 0.000 0.272 39 K C -3.392 173.253 176.600 0.075 0.000 0.985 39 K CA -2.371 53.984 56.287 0.113 0.000 0.876 39 K CB 1.934 34.480 32.500 0.076 0.000 1.452 39 K HN 0.155 nan 8.250 nan 0.000 0.439 40 P HA 0.043 nan 4.420 nan 0.000 0.274 40 P C -0.652 176.656 177.300 0.013 0.000 1.260 40 P CA 0.006 63.125 63.100 0.032 0.000 0.793 40 P CB 0.457 32.174 31.700 0.027 0.000 1.048 41 D N -2.046 118.358 120.400 0.006 0.000 2.630 41 D HA 0.011 4.651 4.640 0.000 0.000 0.137 41 D C 0.471 176.769 176.300 -0.003 0.000 1.483 41 D CA 0.292 54.289 54.000 -0.005 0.000 1.490 41 D CB 0.036 40.825 40.800 -0.017 0.000 1.894 41 D HN 0.161 nan 8.370 nan 0.000 0.269 42 E N 0.275 120.474 120.200 -0.001 0.000 3.762 42 E HA 0.065 4.415 4.350 0.000 0.000 0.198 42 E C 1.551 178.153 176.600 0.003 0.000 1.298 42 E CA -0.178 56.221 56.400 -0.001 0.000 1.439 42 E CB -0.821 28.877 29.700 -0.004 0.000 2.030 42 E HN 0.156 nan 8.360 nan 0.000 0.547 43 N N 1.268 119.970 118.700 0.005 0.000 2.242 43 N HA -0.223 4.517 4.740 0.000 0.000 0.191 43 N C 1.137 176.653 175.510 0.010 0.000 1.005 43 N CA 2.183 55.238 53.050 0.008 0.000 0.877 43 N CB 0.012 38.505 38.487 0.010 0.000 0.983 43 N HN 0.430 nan 8.380 nan 0.000 0.439 44 G N 0.015 108.822 108.800 0.011 0.000 2.176 44 G HA2 -0.288 3.672 3.960 0.000 0.000 0.253 44 G HA3 -0.288 3.672 3.960 0.000 0.000 0.253 44 G C -0.043 174.870 174.900 0.020 0.000 0.979 44 G CA 0.538 45.646 45.100 0.014 0.000 0.641 44 G HN 0.618 nan 8.290 nan 0.000 0.530 45 E N -0.197 120.016 120.200 0.023 0.000 2.283 45 E HA 0.721 5.072 4.350 0.000 0.000 0.271 45 E C 0.841 177.468 176.600 0.045 0.000 1.031 45 E CA -0.855 55.564 56.400 0.031 0.000 0.868 45 E CB 0.482 30.200 29.700 0.029 0.000 1.094 45 E HN 0.167 nan 8.360 nan 0.000 0.401 46 M N 2.695 122.334 119.600 0.064 0.000 2.250 46 M HA 0.214 4.694 4.480 0.000 0.000 0.325 46 M C -0.694 175.683 176.300 0.129 0.000 1.084 46 M CA 0.992 56.357 55.300 0.108 0.000 1.161 46 M CB 0.260 32.931 32.600 0.119 0.000 1.481 46 M HN 0.378 nan 8.290 nan 0.000 0.449 47 K N 3.030 123.525 120.400 0.158 0.000 2.557 47 K HA 0.197 4.518 4.320 0.000 0.000 0.257 47 K C -1.528 175.140 176.600 0.113 0.000 0.933 47 K CA -0.695 55.664 56.287 0.121 0.000 0.820 47 K CB 1.281 33.767 32.500 -0.023 0.000 1.330 47 K HN 0.874 nan 8.250 nan 0.000 0.432 48 W N 3.052 124.351 121.300 -0.002 0.000 2.193 48 W HA 0.331 4.991 4.660 -0.000 0.000 0.338 48 W C -0.538 175.878 176.519 -0.171 0.000 1.310 48 W CA 0.284 57.412 57.345 -0.362 0.000 1.243 48 W CB 0.320 29.399 29.460 -0.635 0.000 1.165 48 W HN 0.665 nan 8.180 nan 0.000 0.566 49 A N 3.596 126.373 122.820 -0.071 0.000 2.140 49 A HA 0.427 4.747 4.320 0.000 0.000 0.199 49 A C -0.263 177.321 177.584 -0.001 0.000 1.416 49 A CA 0.250 52.170 52.037 -0.194 0.000 1.018 49 A CB 0.263 19.210 19.000 -0.089 0.000 1.117 49 A HN 0.382 nan 8.150 nan 0.000 0.480 50 V N 0.730 120.778 119.914 0.223 0.000 2.808 50 V HA 0.424 4.544 4.120 0.000 0.000 0.308 50 V C -1.053 175.133 176.094 0.154 0.000 1.099 50 V CA -0.781 61.649 62.300 0.216 0.000 0.920 50 V CB 2.005 33.947 31.823 0.198 0.000 1.014 50 V HN 0.356 nan 8.190 nan 0.000 0.425 51 K N 1.790 122.194 120.400 0.007 0.000 2.316 51 K HA 0.887 5.207 4.320 0.000 0.000 0.251 51 K C 0.023 176.337 176.600 -0.478 0.000 0.934 51 K CA -0.402 55.667 56.287 -0.363 0.000 0.802 51 K CB 2.560 34.866 32.500 -0.324 0.000 1.171 51 K HN 1.004 nan 8.250 nan 0.000 0.426 52 G N 0.536 108.753 108.800 -0.972 0.000 2.494 52 G HA2 0.439 4.399 3.960 0.000 0.000 0.308 52 G HA3 0.439 4.399 3.960 0.000 0.000 0.308 52 G C -1.230 173.501 174.900 -0.282 0.000 1.263 52 G CA -0.592 44.220 45.100 -0.480 0.000 0.840 52 G HN 0.675 nan 8.290 nan 0.000 0.479 53 c N -0.811 117.880 118.600 0.152 0.000 2.822 53 c HA 1.078 5.648 4.570 0.000 0.000 0.341 53 c C 0.429 174.738 174.090 0.366 0.000 1.301 53 c CA 0.002 56.501 56.329 0.283 0.000 1.706 53 c CB 0.908 43.562 42.510 0.240 0.000 2.178 53 c HN 1.871 nan 8.230 nan 0.000 0.481 54 A N -0.041 122.872 122.820 0.155 0.000 2.583 54 A HA 0.676 4.996 4.320 0.000 0.000 0.292 54 A C 0.361 177.734 177.584 -0.352 0.000 1.045 54 A CA -0.503 51.384 52.037 -0.250 0.000 0.672 54 A CB 0.638 19.550 19.000 -0.147 0.000 1.283 54 A HN 0.906 nan 8.150 nan 0.000 0.419 55 R N -0.299 119.806 120.500 -0.658 0.000 2.075 55 R HA 0.062 4.402 4.340 0.000 0.000 0.232 55 R C -0.075 176.169 176.300 -0.094 0.000 1.126 55 R CA 1.610 57.576 56.100 -0.223 0.000 0.963 55 R CB -0.158 30.059 30.300 -0.138 0.000 0.858 55 R HN 0.697 nan 8.270 nan 0.000 0.435 56 M N -0.440 119.086 119.600 -0.123 0.000 2.465 56 M HA 0.199 4.679 4.480 0.000 0.000 0.316 56 M C -0.748 175.500 176.300 -0.087 0.000 1.121 56 M CA -0.605 54.652 55.300 -0.072 0.000 0.934 56 M CB 1.984 34.547 32.600 -0.062 0.000 1.692 56 M HN -0.001 nan 8.290 nan 0.000 0.444 57 c N 4.971 123.539 118.600 -0.053 0.000 2.517 57 c HA 0.164 4.734 4.570 0.000 0.000 0.403 57 c C -1.824 172.197 174.090 -0.115 0.000 1.467 57 c CA -0.934 55.360 56.329 -0.058 0.000 1.542 57 c CB -0.867 41.636 42.510 -0.013 0.000 2.482 57 c HN 0.578 nan 8.230 nan 0.000 0.610 58 P HA 0.103 nan 4.420 nan 0.000 0.264 58 P C -0.340 176.879 177.300 -0.136 0.000 1.193 58 P CA 0.606 63.559 63.100 -0.246 0.000 0.763 58 P CB 0.343 31.730 31.700 -0.521 0.000 0.810 59 T N 2.833 117.330 114.554 -0.095 0.000 2.737 59 T HA 0.430 4.780 4.350 0.000 0.000 0.296 59 T C 0.417 175.094 174.700 -0.039 0.000 0.922 59 T CA -0.328 61.741 62.100 -0.052 0.000 1.079 59 T CB 0.398 69.242 68.868 -0.040 0.000 0.892 59 T HN 0.386 nan 8.240 nan 0.000 0.514 60 A N 4.693 127.503 122.820 -0.015 0.000 2.401 60 A HA 0.431 4.751 4.320 0.000 0.000 0.259 60 A C 0.771 178.358 177.584 0.006 0.000 1.103 60 A CA -0.759 51.281 52.037 0.006 0.000 0.789 60 A CB 0.213 19.232 19.000 0.033 0.000 1.035 60 A HN 0.884 nan 8.150 nan 0.000 0.491 61 K N 1.671 122.077 120.400 0.009 0.000 2.140 61 K HA 0.380 4.701 4.320 0.000 0.000 0.237 61 K C 0.016 176.625 176.600 0.015 0.000 1.045 61 K CA -0.471 55.821 56.287 0.008 0.000 0.896 61 K CB 0.134 32.639 32.500 0.008 0.000 1.122 61 K HN 0.360 nan 8.250 nan 0.000 0.503 62 S N -0.487 115.220 115.700 0.012 0.000 2.549 62 S HA 0.276 4.746 4.470 0.000 0.000 0.286 62 S C 1.074 175.686 174.600 0.019 0.000 1.314 62 S CA 0.715 58.922 58.200 0.013 0.000 1.062 62 S CB 0.201 63.407 63.200 0.009 0.000 0.865 62 S HN 0.925 nan 8.310 nan 0.000 0.498 63 G N 2.736 111.549 108.800 0.022 0.000 2.241 63 G HA2 -0.196 3.764 3.960 0.000 0.000 0.244 63 G HA3 -0.196 3.764 3.960 0.000 0.000 0.244 63 G C -0.127 174.799 174.900 0.043 0.000 0.998 63 G CA 0.111 45.227 45.100 0.027 0.000 0.621 63 G HN 0.636 nan 8.290 nan 0.000 0.519 64 E N -0.272 119.957 120.200 0.049 0.000 2.232 64 E HA 0.712 5.062 4.350 0.000 0.000 0.264 64 E C 0.042 176.691 176.600 0.082 0.000 0.973 64 E CA -0.919 55.527 56.400 0.078 0.000 0.849 64 E CB 1.744 31.488 29.700 0.072 0.000 1.198 64 E HN 0.309 nan 8.360 nan 0.000 0.407 65 R N 0.743 121.323 120.500 0.133 0.000 2.725 65 R HA 0.527 4.867 4.340 0.000 0.000 0.277 65 R C -1.852 174.582 176.300 0.223 0.000 0.987 65 R CA -0.558 55.616 56.100 0.123 0.000 0.901 65 R CB 1.717 32.050 30.300 0.054 0.000 1.207 65 R HN 0.305 nan 8.270 nan 0.000 0.463 66 V N 3.298 123.309 119.914 0.162 0.000 2.656 66 V HA 0.437 4.557 4.120 0.000 0.000 0.307 66 V C -0.868 175.337 176.094 0.184 0.000 1.051 66 V CA -0.814 61.608 62.300 0.203 0.000 0.893 66 V CB 1.925 33.803 31.823 0.091 0.000 0.999 66 V HN 0.713 nan 8.190 nan 0.000 0.426 67 K N 3.360 123.919 120.400 0.264 0.000 2.450 67 K HA 0.656 4.976 4.320 0.000 0.000 0.257 67 K C -1.097 175.615 176.600 0.187 0.000 0.953 67 K CA -0.209 56.192 56.287 0.190 0.000 0.844 67 K CB 1.258 33.887 32.500 0.215 0.000 1.103 67 K HN 0.783 nan 8.250 nan 0.000 0.429 68 c N 2.759 121.437 118.600 0.131 0.000 2.349 68 c HA 0.780 5.350 4.570 0.000 0.000 0.361 68 c C -0.174 173.967 174.090 0.084 0.000 1.189 68 c CA -0.601 55.805 56.329 0.129 0.000 2.155 68 c CB 0.105 42.677 42.510 0.102 0.000 2.336 68 c HN 1.038 nan 8.230 nan 0.000 0.540 69 c N -0.256 118.390 118.600 0.077 0.000 3.312 69 c HA 0.850 5.420 4.570 0.000 0.000 0.332 69 c C -0.804 173.317 174.090 0.051 0.000 1.340 69 c CA -0.388 55.971 56.329 0.051 0.000 1.265 69 c CB 0.855 43.387 42.510 0.035 0.000 1.563 69 c HN 0.779 nan 8.230 nan 0.000 0.471 70 T N 0.944 115.522 114.554 0.040 0.000 2.841 70 T HA 0.900 5.250 4.350 0.000 0.000 0.283 70 T C -0.030 174.691 174.700 0.035 0.000 1.000 70 T CA 0.656 62.781 62.100 0.042 0.000 0.977 70 T CB 1.318 70.208 68.868 0.037 0.000 0.979 70 T HN 2.435 nan 8.240 nan 0.000 0.446 71 G N 1.198 110.023 108.800 0.042 0.000 2.535 71 G HA2 0.446 4.407 3.960 0.000 0.000 0.662 71 G HA3 0.446 4.407 3.960 0.000 0.000 0.662 71 G C -0.469 174.468 174.900 0.062 0.000 1.417 71 G CA -0.577 44.545 45.100 0.037 0.000 0.866 71 G HN 0.993 nan 8.290 nan 0.000 0.647 72 A N 1.284 124.147 122.820 0.073 0.000 2.545 72 A HA 0.601 4.921 4.320 0.000 0.000 0.253 72 A C 1.651 179.332 177.584 0.163 0.000 1.074 72 A CA 1.493 53.624 52.037 0.156 0.000 0.760 72 A CB -0.412 18.620 19.000 0.054 0.000 1.005 72 A HN 2.363 nan 8.150 nan 0.000 0.506 73 S N 0.143 115.968 115.700 0.207 0.000 3.477 73 S HA -0.287 4.183 4.470 0.000 0.000 0.357 73 S C 1.304 175.912 174.600 0.014 0.000 1.083 73 S CA 1.051 59.297 58.200 0.077 0.000 1.042 73 S CB -2.477 60.789 63.200 0.110 0.000 0.911 73 S HN 1.901 nan 8.310 nan 0.000 0.490 74 c N 0.972 119.581 118.600 0.016 0.000 2.422 74 c HA -0.020 4.550 4.570 0.000 0.000 0.286 74 c C 2.020 176.087 174.090 -0.038 0.000 1.412 74 c CA 0.693 57.020 56.329 -0.003 0.000 1.786 74 c CB -1.241 41.277 42.510 0.013 0.000 1.835 74 c HN 0.874 nan 8.230 nan 0.000 0.533 75 N N 2.074 120.731 118.700 -0.072 0.000 2.314 75 N HA -0.028 4.712 4.740 0.000 0.000 0.200 75 N C 1.169 176.557 175.510 -0.204 0.000 1.135 75 N CA 0.961 53.930 53.050 -0.136 0.000 0.835 75 N CB -0.841 37.540 38.487 -0.177 0.000 0.989 75 N HN 0.751 nan 8.380 nan 0.000 0.478 76 S N -0.309 115.300 115.700 -0.151 0.000 2.419 76 S HA -0.122 4.348 4.470 0.000 0.000 0.235 76 S C 0.297 174.786 174.600 -0.186 0.000 1.019 76 S CA 0.889 58.992 58.200 -0.162 0.000 0.982 76 S CB -0.448 62.698 63.200 -0.091 0.000 0.789 76 S HN 0.606 nan 8.310 nan 0.000 0.490 77 D N 0.000 120.308 120.400 -0.153 0.000 6.856 77 D HA 0.000 4.640 4.640 0.000 0.000 0.175 77 D CA 0.000 53.913 54.000 -0.145 0.000 0.868 77 D CB 0.000 40.750 40.800 -0.084 0.000 0.688 77 D HN 0.000 nan 8.370 nan 0.000 0.683