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 1qkd_1_B DATA FIRST_RESID 1 DATA SEQUENCE RIcFNHQSSQ PQTTKTcSPG ESScYNKQWS DFRGTIIERG cGcPTVKPGI DATA SEQUENCE KLSccESEVc NN 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.272 176.300 -0.046 0.000 0.893 1 R CA 0.000 56.081 56.100 -0.031 0.000 0.921 1 R CB 0.000 30.288 30.300 -0.019 0.000 0.687 2 I N 3.604 124.128 120.570 -0.076 0.000 2.433 2 I HA 0.539 4.709 4.170 -0.001 0.000 0.292 2 I C -0.282 175.739 176.117 -0.161 0.000 1.001 2 I CA -0.808 60.426 61.300 -0.110 0.000 1.119 2 I CB 1.473 39.392 38.000 -0.135 0.000 1.289 2 I HN 0.643 nan 8.210 nan 0.000 0.438 3 c N 5.204 123.709 118.600 -0.157 0.000 2.802 3 c HA 0.570 5.139 4.570 -0.001 0.000 0.307 3 c C 0.081 174.068 174.090 -0.172 0.000 1.222 3 c CA -0.667 55.554 56.329 -0.179 0.000 1.580 3 c CB 1.810 44.262 42.510 -0.097 0.000 2.119 3 c HN 0.505 nan 8.230 nan 0.000 0.479 4 F N 3.009 122.951 119.950 -0.012 0.000 2.450 4 F HA 0.258 4.784 4.527 -0.001 0.000 0.339 4 F C 1.471 177.256 175.800 -0.024 0.000 1.146 4 F CA 0.409 58.444 58.000 0.058 0.000 1.267 4 F CB 0.733 39.817 39.000 0.141 0.000 1.178 4 F HN 0.729 nan 8.300 nan 0.000 0.585 5 N N -0.012 118.850 118.700 0.269 0.000 2.167 5 N HA 0.004 4.744 4.740 -0.001 0.000 0.234 5 N C -0.606 174.954 175.510 0.083 0.000 1.312 5 N CA -0.412 52.679 53.050 0.070 0.000 0.861 5 N CB -0.990 37.524 38.487 0.045 0.000 1.217 5 N HN 0.727 nan 8.380 nan 0.000 0.504 6 H N -1.128 117.969 119.070 0.043 0.000 2.547 6 H HA 0.425 4.981 4.556 -0.000 0.000 0.362 6 H C -0.233 175.081 175.328 -0.023 0.000 1.181 6 H CA -0.651 55.399 56.048 0.004 0.000 1.376 6 H CB 0.908 30.659 29.762 -0.019 0.000 1.488 6 H HN -0.004 nan 8.280 nan 0.000 0.583 7 Q N 1.876 121.658 119.800 -0.030 0.000 2.243 7 Q HA 0.201 4.541 4.340 -0.001 0.000 0.252 7 Q C 0.079 176.024 176.000 -0.091 0.000 0.909 7 Q CA 0.002 55.753 55.803 -0.087 0.000 0.922 7 Q CB 0.997 29.723 28.738 -0.021 0.000 1.215 7 Q HN 1.048 nan 8.270 nan 0.000 0.427 8 S N 1.532 117.141 115.700 -0.152 0.000 4.106 8 S HA -0.306 4.163 4.470 -0.001 0.000 0.541 8 S C 0.839 175.404 174.600 -0.058 0.000 1.846 8 S CA 1.554 59.677 58.200 -0.127 0.000 4.137 8 S CB -1.215 61.915 63.200 -0.116 0.000 0.892 8 S HN 0.785 nan 8.310 nan 0.000 0.535 9 S N 2.672 118.357 115.700 -0.026 0.000 2.614 9 S HA 0.193 4.662 4.470 -0.001 0.000 0.230 9 S C 0.502 175.116 174.600 0.024 0.000 0.952 9 S CA -0.097 58.103 58.200 0.000 0.000 0.949 9 S CB -0.020 63.163 63.200 -0.028 0.000 0.786 9 S HN 0.388 nan 8.310 nan 0.000 0.478 10 Q N 2.273 122.113 119.800 0.066 0.000 2.454 10 Q HA 0.161 4.500 4.340 -0.001 0.000 0.247 10 Q C -2.372 173.630 176.000 0.003 0.000 1.028 10 Q CA -1.578 54.255 55.803 0.050 0.000 0.910 10 Q CB -0.167 28.608 28.738 0.062 0.000 1.276 10 Q HN 0.115 nan 8.270 nan 0.000 0.489 11 P HA -0.121 nan 4.420 nan 0.000 0.265 11 P C -0.905 176.217 177.300 -0.296 0.000 1.187 11 P CA 0.479 63.498 63.100 -0.136 0.000 0.766 11 P CB 0.384 32.037 31.700 -0.079 0.000 0.820 12 Q N 0.921 120.421 119.800 -0.500 0.000 2.349 12 Q HA 0.273 4.613 4.340 -0.001 0.000 0.287 12 Q C 0.465 176.320 176.000 -0.241 0.000 1.044 12 Q CA 0.635 55.962 55.803 -0.793 0.000 0.918 12 Q CB 0.089 28.489 28.738 -0.564 0.000 1.242 12 Q HN 0.548 nan 8.270 nan 0.000 0.405 13 T N -1.398 113.128 114.554 -0.046 0.000 2.900 13 T HA 0.687 5.037 4.350 -0.001 0.000 0.303 13 T C -0.408 174.456 174.700 0.273 0.000 1.142 13 T CA -0.883 61.296 62.100 0.131 0.000 1.007 13 T CB 1.991 70.922 68.868 0.106 0.000 1.156 13 T HN 0.637 nan 8.240 nan 0.000 0.490 14 T N -1.119 113.517 114.554 0.137 0.000 2.887 14 T HA 0.877 5.227 4.350 -0.001 0.000 0.292 14 T C -1.126 173.589 174.700 0.025 0.000 1.087 14 T CA -1.088 61.051 62.100 0.064 0.000 1.009 14 T CB 2.007 70.830 68.868 -0.075 0.000 1.203 14 T HN 1.161 nan 8.240 nan 0.000 0.518 15 K N -0.420 119.974 120.400 -0.009 0.000 2.502 15 K HA 0.635 4.955 4.320 -0.001 0.000 0.257 15 K C -1.222 175.363 176.600 -0.026 0.000 0.938 15 K CA -0.709 55.575 56.287 -0.006 0.000 0.819 15 K CB 1.678 34.186 32.500 0.013 0.000 1.333 15 K HN 0.510 nan 8.250 nan 0.000 0.434 16 T N 2.417 116.961 114.554 -0.016 0.000 2.749 16 T HA 0.240 4.589 4.350 -0.001 0.000 0.295 16 T C 0.040 174.736 174.700 -0.007 0.000 0.936 16 T CA -0.535 61.554 62.100 -0.019 0.000 1.060 16 T CB -0.106 68.753 68.868 -0.014 0.000 0.904 16 T HN 0.610 nan 8.240 nan 0.000 0.500 17 c N 2.852 121.446 118.600 -0.009 0.000 2.563 17 c HA 0.419 4.989 4.570 -0.001 0.000 0.358 17 c C 1.405 175.500 174.090 0.007 0.000 1.336 17 c CA -0.837 55.495 56.329 0.005 0.000 2.454 17 c CB 0.243 42.757 42.510 0.008 0.000 2.448 17 c HN 0.882 nan 8.230 nan 0.000 0.670 18 S N 2.282 117.991 115.700 0.014 0.000 2.579 18 S HA 0.217 4.687 4.470 -0.001 0.000 0.275 18 S C -2.348 172.257 174.600 0.008 0.000 1.345 18 S CA -0.339 57.868 58.200 0.012 0.000 1.031 18 S CB -0.213 62.996 63.200 0.015 0.000 0.892 18 S HN 0.596 nan 8.310 nan 0.000 0.529 19 P HA 0.232 nan 4.420 nan 0.000 0.266 19 P C 1.035 178.339 177.300 0.006 0.000 1.195 19 P CA 0.701 63.803 63.100 0.004 0.000 0.768 19 P CB 0.146 31.848 31.700 0.003 0.000 0.838 20 G N 1.385 110.188 108.800 0.005 0.000 2.268 20 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.240 20 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.240 20 G C 0.273 175.179 174.900 0.009 0.000 1.010 20 G CA 0.140 45.243 45.100 0.006 0.000 0.618 20 G HN 0.657 nan 8.290 nan 0.000 0.516 21 E N 1.385 121.592 120.200 0.012 0.000 2.265 21 E HA 0.639 4.988 4.350 -0.001 0.000 0.272 21 E C 1.061 177.670 176.600 0.015 0.000 1.067 21 E CA 0.689 57.100 56.400 0.018 0.000 0.900 21 E CB 0.687 30.401 29.700 0.024 0.000 1.017 21 E HN 0.117 nan 8.360 nan 0.000 0.431 22 S N 1.969 117.680 115.700 0.018 0.000 2.539 22 S HA 0.193 4.663 4.470 -0.001 0.000 0.221 22 S C -0.205 174.408 174.600 0.021 0.000 0.987 22 S CA -0.320 57.889 58.200 0.014 0.000 0.929 22 S CB 0.522 63.730 63.200 0.013 0.000 0.832 22 S HN 0.383 nan 8.310 nan 0.000 0.492 23 S N 0.371 116.092 115.700 0.035 0.000 2.607 23 S HA 0.645 5.114 4.470 -0.001 0.000 0.303 23 S C -0.396 174.243 174.600 0.064 0.000 1.086 23 S CA -0.590 57.641 58.200 0.051 0.000 0.995 23 S CB 1.449 64.690 63.200 0.069 0.000 1.084 23 S HN 0.329 nan 8.310 nan 0.000 0.507 24 c N 1.791 120.432 118.600 0.067 0.000 2.848 24 c HA 0.871 5.441 4.570 -0.001 0.000 0.317 24 c C -1.055 173.112 174.090 0.127 0.000 1.260 24 c CA -0.895 55.463 56.329 0.048 0.000 1.656 24 c CB 0.692 43.197 42.510 -0.008 0.000 2.174 24 c HN 0.960 nan 8.230 nan 0.000 0.479 25 Y N 0.115 120.443 120.300 0.046 0.000 2.581 25 Y HA 0.687 5.237 4.550 0.000 0.000 0.345 25 Y C -0.915 175.017 175.900 0.054 0.000 1.036 25 Y CA -1.124 57.004 58.100 0.047 0.000 1.042 25 Y CB 1.164 39.649 38.460 0.042 0.000 1.289 25 Y HN 0.587 nan 8.280 nan 0.000 0.471 26 N N 2.698 121.564 118.700 0.278 0.000 2.461 26 N HA 0.222 4.962 4.740 -0.001 0.000 0.284 26 N C -2.017 173.668 175.510 0.292 0.000 1.049 26 N CA -0.528 52.630 53.050 0.181 0.000 0.889 26 N CB 1.886 40.422 38.487 0.082 0.000 1.365 26 N HN 0.866 nan 8.380 nan 0.000 0.499 27 K N 2.879 123.491 120.400 0.353 0.000 2.307 27 K HA 0.250 4.570 4.320 -0.001 0.000 0.263 27 K C -1.125 175.674 176.600 0.331 0.000 0.973 27 K CA -0.451 56.045 56.287 0.348 0.000 0.846 27 K CB 1.294 34.040 32.500 0.410 0.000 1.100 27 K HN 0.580 nan 8.250 nan 0.000 0.438 28 Q N 4.930 124.903 119.800 0.288 0.000 2.356 28 Q HA 0.492 4.832 4.340 -0.001 0.000 0.270 28 Q C -1.814 174.392 176.000 0.343 0.000 1.058 28 Q CA -0.797 55.120 55.803 0.189 0.000 0.802 28 Q CB 1.349 30.126 28.738 0.064 0.000 1.303 28 Q HN 0.724 nan 8.270 nan 0.000 0.444 29 W N 0.965 122.274 121.300 0.014 0.000 2.959 29 W HA 0.657 5.317 4.660 -0.000 0.000 0.358 29 W C -1.901 174.624 176.519 0.009 0.000 1.228 29 W CA -0.928 56.424 57.345 0.012 0.000 1.183 29 W CB 0.895 30.364 29.460 0.014 0.000 1.467 29 W HN 0.477 nan 8.180 nan 0.000 0.578 30 S N 1.484 117.286 115.700 0.170 0.000 2.502 30 S HA 0.505 4.975 4.470 -0.001 0.000 0.304 30 S C -0.644 174.064 174.600 0.180 0.000 1.097 30 S CA -0.441 57.765 58.200 0.010 0.000 1.045 30 S CB 0.532 63.736 63.200 0.007 0.000 1.019 30 S HN 0.605 nan 8.310 nan 0.000 0.481 31 D N 3.090 123.554 120.400 0.107 0.000 2.560 31 D HA 0.217 4.857 4.640 -0.001 0.000 0.277 31 D C 1.072 177.472 176.300 0.167 0.000 1.194 31 D CA -0.809 53.331 54.000 0.232 0.000 1.092 31 D CB -0.569 40.418 40.800 0.312 0.000 1.169 31 D HN 0.423 nan 8.370 nan 0.000 0.607 32 F N 0.422 120.413 119.950 0.067 0.000 2.236 32 F HA -0.110 4.416 4.527 -0.001 0.000 0.302 32 F C 2.042 177.852 175.800 0.017 0.000 1.073 32 F CA 1.747 59.770 58.000 0.038 0.000 1.336 32 F CB 0.099 39.120 39.000 0.035 0.000 1.040 32 F HN 0.351 nan 8.300 nan 0.000 0.507 33 R N 0.090 120.640 120.500 0.084 0.000 2.388 33 R HA 0.417 4.757 4.340 -0.001 0.000 0.247 33 R C 0.788 177.037 176.300 -0.085 0.000 0.931 33 R CA 0.669 56.755 56.100 -0.023 0.000 1.082 33 R CB -0.574 29.763 30.300 0.062 0.000 1.135 33 R HN 0.318 nan 8.270 nan 0.000 0.525 34 G N 0.703 109.444 108.800 -0.097 0.000 2.582 34 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.222 34 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.222 34 G C -0.733 174.085 174.900 -0.137 0.000 1.311 34 G CA -0.457 44.579 45.100 -0.106 0.000 0.915 34 G HN 0.148 nan 8.290 nan 0.000 0.528 35 T N 0.652 115.120 114.554 -0.144 0.000 2.871 35 T HA 0.414 4.764 4.350 -0.001 0.000 0.296 35 T C 0.622 175.143 174.700 -0.299 0.000 0.998 35 T CA 0.906 62.885 62.100 -0.202 0.000 1.162 35 T CB -0.007 68.777 68.868 -0.140 0.000 0.947 35 T HN 0.600 nan 8.240 nan 0.000 0.536 36 I N 3.664 123.921 120.570 -0.523 0.000 2.545 36 I HA 0.507 4.677 4.170 -0.001 0.000 0.292 36 I C -0.331 175.394 176.117 -0.655 0.000 1.040 36 I CA -0.876 60.018 61.300 -0.677 0.000 1.068 36 I CB 1.944 39.269 38.000 -1.126 0.000 1.251 36 I HN 0.458 nan 8.210 nan 0.000 0.424 37 I N 5.013 125.342 120.570 -0.402 0.000 2.436 37 I HA 0.373 4.543 4.170 -0.001 0.000 0.289 37 I C -0.459 175.567 176.117 -0.153 0.000 1.010 37 I CA -0.468 60.692 61.300 -0.234 0.000 1.098 37 I CB 2.094 39.990 38.000 -0.174 0.000 1.266 37 I HN 0.606 nan 8.210 nan 0.000 0.434 38 E N 7.118 127.327 120.200 0.016 0.000 2.212 38 E HA 0.647 4.997 4.350 -0.001 0.000 0.268 38 E C -1.189 175.444 176.600 0.056 0.000 0.902 38 E CA -0.706 55.767 56.400 0.121 0.000 0.779 38 E CB 1.885 31.820 29.700 0.390 0.000 1.172 38 E HN 0.538 nan 8.360 nan 0.000 0.409 39 R N 1.834 122.255 120.500 -0.131 0.000 2.740 39 R HA 0.744 5.084 4.340 -0.001 0.000 0.273 39 R C -0.639 175.281 176.300 -0.633 0.000 0.998 39 R CA -0.774 55.062 56.100 -0.441 0.000 0.900 39 R CB 2.384 32.502 30.300 -0.303 0.000 1.223 39 R HN 0.723 nan 8.270 nan 0.000 0.466 40 G N 0.262 108.395 108.800 -1.112 0.000 2.341 40 G HA2 0.281 4.240 3.960 -0.001 0.000 0.299 40 G HA3 0.281 4.240 3.960 -0.001 0.000 0.299 40 G C -1.355 173.309 174.900 -0.392 0.000 1.274 40 G CA -0.602 44.137 45.100 -0.601 0.000 0.853 40 G HN 0.603 nan 8.290 nan 0.000 0.493 41 c N 0.467 119.059 118.600 -0.012 0.000 2.466 41 c HA 0.892 5.462 4.570 -0.001 0.000 0.379 41 c C 1.328 175.580 174.090 0.270 0.000 1.251 41 c CA 1.344 57.729 56.329 0.092 0.000 2.263 41 c CB 0.004 42.557 42.510 0.071 0.000 2.511 41 c HN 2.299 nan 8.230 nan 0.000 0.573 42 G N 0.676 109.600 108.800 0.206 0.000 2.568 42 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.222 42 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.222 42 G C -0.557 174.478 174.900 0.225 0.000 1.321 42 G CA 0.019 45.227 45.100 0.180 0.000 0.893 42 G HN 1.363 nan 8.290 nan 0.000 0.569 43 c N 2.834 121.486 118.600 0.086 0.000 3.384 43 c HA 0.625 5.195 4.570 -0.001 0.000 0.294 43 c C -1.847 172.181 174.090 -0.103 0.000 1.062 43 c CA -0.537 55.802 56.329 0.016 0.000 1.325 43 c CB -0.541 41.992 42.510 0.040 0.000 1.793 43 c HN 0.851 nan 8.230 nan 0.000 0.563 44 P HA 0.294 nan 4.420 nan 0.000 0.274 44 P C 0.007 177.194 177.300 -0.188 0.000 1.237 44 P CA 0.306 63.255 63.100 -0.251 0.000 0.793 44 P CB 0.622 32.075 31.700 -0.411 0.000 0.977 45 T N 0.502 114.975 114.554 -0.136 0.000 2.919 45 T HA 0.287 4.636 4.350 -0.001 0.000 0.302 45 T C 0.162 174.787 174.700 -0.125 0.000 1.031 45 T CA 0.041 62.079 62.100 -0.104 0.000 1.127 45 T CB 0.375 69.196 68.868 -0.078 0.000 0.952 45 T HN 0.176 nan 8.240 nan 0.000 0.540 46 V N 2.620 122.471 119.914 -0.105 0.000 3.040 46 V HA 0.462 4.582 4.120 -0.001 0.000 0.312 46 V C 0.011 176.047 176.094 -0.098 0.000 1.115 46 V CA -1.099 61.131 62.300 -0.116 0.000 0.998 46 V CB 2.532 34.294 31.823 -0.101 0.000 1.042 46 V HN 0.789 nan 8.190 nan 0.000 0.433 47 K N 3.542 123.868 120.400 -0.123 0.000 2.219 47 K HA 0.370 4.689 4.320 -0.001 0.000 0.258 47 K C -2.441 174.113 176.600 -0.077 0.000 1.008 47 K CA -1.180 55.042 56.287 -0.108 0.000 0.928 47 K CB 0.762 33.171 32.500 -0.152 0.000 0.983 47 K HN 0.356 nan 8.250 nan 0.000 0.484 48 P HA 0.083 nan 4.420 nan 0.000 0.271 48 P C 0.119 177.403 177.300 -0.026 0.000 1.216 48 P CA 0.421 63.501 63.100 -0.032 0.000 0.771 48 P CB 0.880 32.565 31.700 -0.025 0.000 0.864 49 G N 2.208 111.006 108.800 -0.003 0.000 2.213 49 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.236 49 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.236 49 G C -0.013 174.916 174.900 0.047 0.000 0.991 49 G CA -0.448 44.664 45.100 0.020 0.000 0.629 49 G HN 0.460 nan 8.290 nan 0.000 0.517 50 I N 1.512 122.094 120.570 0.019 0.000 2.353 50 I HA 0.358 4.527 4.170 -0.001 0.000 0.293 50 I C 0.472 176.637 176.117 0.080 0.000 0.992 50 I CA -0.955 60.383 61.300 0.063 0.000 1.268 50 I CB 1.366 39.344 38.000 -0.037 0.000 1.387 50 I HN -0.010 nan 8.210 nan 0.000 0.478 51 K N 5.731 126.210 120.400 0.131 0.000 2.285 51 K HA 0.383 4.703 4.320 -0.001 0.000 0.286 51 K C -0.760 175.905 176.600 0.109 0.000 1.072 51 K CA -0.684 55.663 56.287 0.100 0.000 0.913 51 K CB 1.372 33.930 32.500 0.096 0.000 1.067 51 K HN 0.312 nan 8.250 nan 0.000 0.479 52 L N 1.878 123.147 121.223 0.076 0.000 2.341 52 L HA 0.381 4.720 4.340 -0.001 0.000 0.278 52 L C -0.732 176.186 176.870 0.079 0.000 1.005 52 L CA -0.054 54.834 54.840 0.081 0.000 0.818 52 L CB 2.016 44.094 42.059 0.031 0.000 1.259 52 L HN 0.496 nan 8.230 nan 0.000 0.418 53 S N 4.252 120.017 115.700 0.109 0.000 2.521 53 S HA 0.778 5.247 4.470 -0.001 0.000 0.295 53 S C -1.268 173.406 174.600 0.123 0.000 1.098 53 S CA -0.453 57.804 58.200 0.094 0.000 0.999 53 S CB 0.898 64.146 63.200 0.080 0.000 1.034 53 S HN 0.791 nan 8.310 nan 0.000 0.483 54 c N 4.153 122.811 118.600 0.096 0.000 2.441 54 c HA 0.805 5.374 4.570 -0.001 0.000 0.318 54 c C 0.105 174.241 174.090 0.076 0.000 1.222 54 c CA -0.943 55.451 56.329 0.108 0.000 1.474 54 c CB -0.440 42.123 42.510 0.089 0.000 2.125 54 c HN 1.047 nan 8.230 nan 0.000 0.479 55 c N 1.350 119.995 118.600 0.074 0.000 2.779 55 c HA 0.779 5.349 4.570 -0.001 0.000 0.314 55 c C -0.306 173.808 174.090 0.041 0.000 1.231 55 c CA -0.630 55.730 56.329 0.052 0.000 1.652 55 c CB 1.103 43.644 42.510 0.052 0.000 2.198 55 c HN 0.907 nan 8.230 nan 0.000 0.483 56 E N 1.616 121.833 120.200 0.029 0.000 3.351 56 E HA 0.444 4.794 4.350 -0.001 0.000 0.220 56 E C -0.185 176.421 176.600 0.010 0.000 1.150 56 E CA 0.138 56.550 56.400 0.020 0.000 1.359 56 E CB 0.687 30.398 29.700 0.019 0.000 1.365 56 E HN 0.881 nan 8.360 nan 0.000 0.434 57 S N -0.499 115.204 115.700 0.004 0.000 2.588 57 S HA 0.286 4.755 4.470 -0.001 0.000 0.269 57 S C -0.531 174.054 174.600 -0.026 0.000 1.157 57 S CA -1.188 57.008 58.200 -0.006 0.000 0.824 57 S CB 1.476 64.677 63.200 0.001 0.000 1.126 57 S HN 0.000 nan 8.310 nan 0.000 0.464 58 E N 1.728 121.902 120.200 -0.043 0.000 2.529 58 E HA 0.131 4.481 4.350 -0.001 0.000 0.259 58 E C 0.938 177.463 176.600 -0.125 0.000 0.966 58 E CA 0.879 57.228 56.400 -0.084 0.000 0.937 58 E CB 0.420 30.072 29.700 -0.080 0.000 0.923 58 E HN 1.622 nan 8.360 nan 0.000 0.468 59 V N 0.578 120.352 119.914 -0.234 0.000 5.257 59 V HA -0.324 3.796 4.120 -0.001 0.000 0.265 59 V C 1.105 177.141 176.094 -0.096 0.000 0.646 59 V CA 1.326 63.366 62.300 -0.433 0.000 0.650 59 V CB -3.114 28.179 31.823 -0.884 0.000 0.424 59 V HN 0.823 nan 8.190 nan 0.000 0.862 60 c N -0.955 117.643 118.600 -0.004 0.000 2.539 60 c HA 0.237 4.807 4.570 -0.001 0.000 0.268 60 c C 1.734 175.907 174.090 0.138 0.000 1.395 60 c CA 0.380 56.754 56.329 0.075 0.000 1.757 60 c CB -1.368 41.166 42.510 0.040 0.000 1.851 60 c HN 1.011 nan 8.230 nan 0.000 0.545 61 N N 2.358 121.170 118.700 0.186 0.000 2.378 61 N HA 0.020 4.760 4.740 -0.001 0.000 0.243 61 N C -0.450 175.191 175.510 0.217 0.000 1.137 61 N CA -0.278 52.873 53.050 0.169 0.000 0.862 61 N CB -1.313 37.217 38.487 0.072 0.000 1.116 61 N HN 0.785 nan 8.380 nan 0.000 0.499 62 N N 0.000 118.863 118.700 0.271 0.000 0.000 62 N HA 0.000 4.740 4.740 -0.001 0.000 0.000 62 N CA 0.000 53.052 53.050 0.003 0.000 0.000 62 N CB 0.000 38.502 38.487 0.025 0.000 0.000 62 N HN 0.000 nan 8.380 nan 0.000 0.000