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 3era_1_A DATA FIRST_RESID 1 DATA SEQUENCE RIcFNHQTSQ 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 0.000 176.275 176.300 -0.041 0.000 0.893 1 R CA 0.000 56.083 56.100 -0.028 0.000 0.921 1 R CB 0.000 30.291 30.300 -0.015 0.000 0.687 2 I N 3.700 124.227 120.570 -0.070 0.000 2.404 2 I HA 0.528 4.697 4.170 -0.002 0.000 0.293 2 I C -0.240 175.789 176.117 -0.147 0.000 0.992 2 I CA -0.817 60.423 61.300 -0.100 0.000 1.149 2 I CB 1.401 39.325 38.000 -0.126 0.000 1.315 2 I HN 0.623 nan 8.210 nan 0.000 0.446 3 c N 5.341 123.860 118.600 -0.135 0.000 2.707 3 c HA 0.568 5.138 4.570 -0.002 0.000 0.313 3 c C 0.080 174.097 174.090 -0.122 0.000 1.209 3 c CA -0.676 55.563 56.329 -0.150 0.000 1.635 3 c CB 1.736 44.202 42.510 -0.073 0.000 2.206 3 c HN 0.497 nan 8.230 nan 0.000 0.485 4 F N 3.141 123.085 119.950 -0.011 0.000 2.459 4 F HA 0.253 4.779 4.527 -0.002 0.000 0.346 4 F C 1.469 177.252 175.800 -0.028 0.000 1.128 4 F CA 0.359 58.392 58.000 0.056 0.000 1.268 4 F CB 0.722 39.801 39.000 0.133 0.000 1.161 4 F HN 0.726 nan 8.300 nan 0.000 0.583 5 N N 0.554 119.408 118.700 0.256 0.000 2.167 5 N HA -0.046 4.693 4.740 -0.002 0.000 0.234 5 N C -0.392 175.160 175.510 0.069 0.000 1.312 5 N CA -0.341 52.748 53.050 0.066 0.000 0.861 5 N CB -0.552 37.967 38.487 0.054 0.000 1.217 5 N HN 0.609 nan 8.380 nan 0.000 0.504 6 H N -0.166 118.914 119.070 0.017 0.000 2.551 6 H HA 0.374 4.929 4.556 -0.001 0.000 0.358 6 H C -0.771 174.522 175.328 -0.058 0.000 1.151 6 H CA -0.084 55.949 56.048 -0.025 0.000 1.374 6 H CB 0.830 30.560 29.762 -0.054 0.000 1.473 6 H HN 0.053 nan 8.280 nan 0.000 0.574 7 Q N 1.273 121.039 119.800 -0.058 0.000 2.230 7 Q HA 0.202 4.541 4.340 -0.002 0.000 0.248 7 Q C 0.484 176.401 176.000 -0.140 0.000 0.915 7 Q CA -0.201 55.524 55.803 -0.130 0.000 0.900 7 Q CB 1.323 30.023 28.738 -0.063 0.000 1.229 7 Q HN 0.946 nan 8.270 nan 0.000 0.439 8 T N 0.700 115.129 114.554 -0.208 0.000 12.544 8 T HA -0.321 4.028 4.350 -0.002 0.000 0.384 8 T C 0.837 175.474 174.700 -0.105 0.000 1.479 8 T CA 1.785 63.774 62.100 -0.184 0.000 2.168 8 T CB -1.134 67.623 68.868 -0.185 0.000 2.571 8 T HN 0.688 nan 8.240 nan 0.000 0.480 9 S N 2.322 117.982 115.700 -0.067 0.000 2.574 9 S HA 0.194 4.663 4.470 -0.002 0.000 0.242 9 S C 0.495 175.091 174.600 -0.006 0.000 0.982 9 S CA -0.398 57.783 58.200 -0.032 0.000 0.977 9 S CB 0.225 63.391 63.200 -0.058 0.000 0.814 9 S HN 0.325 nan 8.310 nan 0.000 0.464 10 Q N 2.038 121.859 119.800 0.036 0.000 2.471 10 Q HA 0.267 4.606 4.340 -0.002 0.000 0.223 10 Q C -2.467 173.518 176.000 -0.026 0.000 1.045 10 Q CA -1.697 54.118 55.803 0.019 0.000 0.956 10 Q CB -0.513 28.251 28.738 0.044 0.000 1.249 10 Q HN 0.112 nan 8.270 nan 0.000 0.549 11 P HA -0.019 nan 4.420 nan 0.000 0.268 11 P C -0.720 176.371 177.300 -0.348 0.000 1.205 11 P CA 0.281 63.280 63.100 -0.167 0.000 0.771 11 P CB 0.379 32.022 31.700 -0.095 0.000 0.858 12 Q N 1.288 120.742 119.800 -0.577 0.000 2.286 12 Q HA 0.227 4.566 4.340 -0.002 0.000 0.290 12 Q C 0.389 176.237 176.000 -0.255 0.000 1.049 12 Q CA 0.550 55.819 55.803 -0.889 0.000 0.923 12 Q CB 0.010 28.366 28.738 -0.637 0.000 1.183 12 Q HN 0.509 nan 8.270 nan 0.000 0.383 13 T N -1.199 113.333 114.554 -0.037 0.000 2.906 13 T HA 0.715 5.064 4.350 -0.002 0.000 0.295 13 T C -0.197 174.656 174.700 0.255 0.000 1.075 13 T CA -0.906 61.263 62.100 0.114 0.000 1.005 13 T CB 2.011 70.933 68.868 0.090 0.000 1.136 13 T HN 0.606 nan 8.240 nan 0.000 0.498 14 T N -1.069 113.568 114.554 0.139 0.000 2.907 14 T HA 0.832 5.181 4.350 -0.002 0.000 0.290 14 T C -1.141 173.583 174.700 0.041 0.000 1.066 14 T CA -0.947 61.202 62.100 0.082 0.000 1.012 14 T CB 2.060 70.910 68.868 -0.029 0.000 1.184 14 T HN 0.778 nan 8.240 nan 0.000 0.522 15 K N 0.638 121.045 120.400 0.011 0.000 2.443 15 K HA 0.555 4.874 4.320 -0.002 0.000 0.252 15 K C -0.948 175.646 176.600 -0.011 0.000 0.933 15 K CA -0.379 55.914 56.287 0.010 0.000 0.792 15 K CB 1.775 34.289 32.500 0.023 0.000 1.185 15 K HN 0.770 nan 8.250 nan 0.000 0.425 16 T N 3.868 118.418 114.554 -0.007 0.000 2.737 16 T HA 0.207 4.556 4.350 -0.002 0.000 0.296 16 T C 0.009 174.709 174.700 -0.001 0.000 0.922 16 T CA -0.339 61.754 62.100 -0.012 0.000 1.079 16 T CB -0.420 68.442 68.868 -0.010 0.000 0.892 16 T HN 0.599 nan 8.240 nan 0.000 0.514 17 c N 3.243 121.842 118.600 -0.002 0.000 2.649 17 c HA 0.306 4.875 4.570 -0.002 0.000 0.377 17 c C 1.516 175.613 174.090 0.011 0.000 1.321 17 c CA -0.828 55.508 56.329 0.011 0.000 2.368 17 c CB -0.058 42.461 42.510 0.015 0.000 2.597 17 c HN 0.870 nan 8.230 nan 0.000 0.678 18 S N 2.793 118.503 115.700 0.017 0.000 2.566 18 S HA 0.037 4.506 4.470 -0.002 0.000 0.280 18 S C -1.287 173.319 174.600 0.010 0.000 1.343 18 S CA -0.352 57.856 58.200 0.013 0.000 1.036 18 S CB 0.111 63.321 63.200 0.017 0.000 0.866 18 S HN 0.640 nan 8.310 nan 0.000 0.526 19 P HA -0.133 nan 4.420 nan 0.000 0.217 19 P C 1.363 178.666 177.300 0.005 0.000 1.158 19 P CA 1.368 64.471 63.100 0.004 0.000 0.887 19 P CB -0.099 31.603 31.700 0.004 0.000 0.792 20 G N -1.535 107.269 108.800 0.007 0.000 2.985 20 G HA2 -0.051 3.908 3.960 -0.002 0.000 0.209 20 G HA3 -0.051 3.908 3.960 -0.002 0.000 0.209 20 G C 0.307 175.213 174.900 0.011 0.000 1.165 20 G CA -0.035 45.070 45.100 0.008 0.000 0.776 20 G HN 0.215 nan 8.290 nan 0.000 0.541 21 E N 0.925 121.133 120.200 0.014 0.000 2.229 21 E HA 0.379 4.728 4.350 -0.002 0.000 0.283 21 E C 1.030 177.640 176.600 0.016 0.000 1.030 21 E CA -0.167 56.245 56.400 0.020 0.000 0.836 21 E CB 1.107 30.824 29.700 0.028 0.000 1.068 21 E HN 0.093 nan 8.360 nan 0.000 0.401 22 S N 1.688 117.399 115.700 0.019 0.000 2.603 22 S HA 0.226 4.695 4.470 -0.002 0.000 0.232 22 S C 0.507 175.120 174.600 0.022 0.000 1.016 22 S CA -0.413 57.796 58.200 0.015 0.000 0.976 22 S CB 0.406 63.613 63.200 0.011 0.000 0.921 22 S HN 0.232 nan 8.310 nan 0.000 0.516 23 S N 0.116 115.838 115.700 0.037 0.000 2.578 23 S HA 0.750 5.219 4.470 -0.002 0.000 0.301 23 S C -0.630 174.015 174.600 0.075 0.000 1.091 23 S CA -0.461 57.773 58.200 0.055 0.000 1.032 23 S CB 1.103 64.344 63.200 0.067 0.000 1.064 23 S HN 0.521 nan 8.310 nan 0.000 0.508 24 c N 2.992 121.639 118.600 0.078 0.000 2.614 24 c HA 0.831 5.400 4.570 -0.002 0.000 0.320 24 c C -1.127 173.046 174.090 0.140 0.000 1.200 24 c CA -0.791 55.577 56.329 0.065 0.000 1.700 24 c CB 0.670 43.183 42.510 0.004 0.000 2.275 24 c HN 0.928 nan 8.230 nan 0.000 0.492 25 Y N 0.541 120.866 120.300 0.042 0.000 2.576 25 Y HA 0.713 5.262 4.550 -0.001 0.000 0.346 25 Y C -0.861 175.067 175.900 0.048 0.000 1.018 25 Y CA -1.079 57.047 58.100 0.043 0.000 1.050 25 Y CB 1.221 39.705 38.460 0.041 0.000 1.280 25 Y HN 0.592 nan 8.280 nan 0.000 0.474 26 N N 2.785 121.603 118.700 0.197 0.000 2.480 26 N HA 0.238 4.977 4.740 -0.002 0.000 0.289 26 N C -2.126 173.523 175.510 0.233 0.000 1.073 26 N CA -0.528 52.579 53.050 0.094 0.000 0.885 26 N CB 2.044 40.552 38.487 0.036 0.000 1.421 26 N HN 0.910 nan 8.380 nan 0.000 0.503 27 K N 2.921 123.496 120.400 0.291 0.000 2.292 27 K HA 0.378 4.697 4.320 -0.002 0.000 0.257 27 K C -1.127 175.638 176.600 0.275 0.000 0.940 27 K CA -0.390 56.100 56.287 0.338 0.000 0.811 27 K CB 1.347 34.135 32.500 0.479 0.000 1.120 27 K HN 0.517 nan 8.250 nan 0.000 0.428 28 Q N 3.517 123.469 119.800 0.254 0.000 2.372 28 Q HA 0.469 4.808 4.340 -0.002 0.000 0.273 28 Q C -1.410 174.765 176.000 0.292 0.000 1.078 28 Q CA -0.877 54.994 55.803 0.113 0.000 0.806 28 Q CB 1.906 30.645 28.738 0.001 0.000 1.332 28 Q HN 0.720 nan 8.270 nan 0.000 0.435 29 W N -0.270 121.030 121.300 0.000 0.000 2.962 29 W HA 0.774 5.434 4.660 -0.001 0.000 0.405 29 W C -1.484 175.031 176.519 -0.007 0.000 1.121 29 W CA -0.817 56.528 57.345 0.001 0.000 1.164 29 W CB 0.754 30.218 29.460 0.006 0.000 1.489 29 W HN 0.329 nan 8.180 nan 0.000 0.599 30 S N 1.225 117.048 115.700 0.205 0.000 2.521 30 S HA 0.553 5.022 4.470 -0.002 0.000 0.295 30 S C -1.212 173.492 174.600 0.173 0.000 1.098 30 S CA -0.586 57.648 58.200 0.057 0.000 0.999 30 S CB 1.674 64.912 63.200 0.063 0.000 1.034 30 S HN 0.528 nan 8.310 nan 0.000 0.483 31 D N 0.119 120.555 120.400 0.061 0.000 2.781 31 D HA 0.313 4.952 4.640 -0.002 0.000 0.295 31 D C 0.816 177.167 176.300 0.084 0.000 1.143 31 D CA -0.984 53.101 54.000 0.143 0.000 1.076 31 D CB -0.385 40.543 40.800 0.212 0.000 1.444 31 D HN 0.386 nan 8.370 nan 0.000 0.567 32 F N -0.136 119.841 119.950 0.045 0.000 2.250 32 F HA 0.087 4.614 4.527 -0.002 0.000 0.301 32 F C 1.752 177.557 175.800 0.008 0.000 1.077 32 F CA 0.796 58.811 58.000 0.025 0.000 1.348 32 F CB -0.471 38.544 39.000 0.026 0.000 1.040 32 F HN 0.103 nan 8.300 nan 0.000 0.509 33 R N 0.882 120.964 120.500 -0.696 0.000 2.240 33 R HA 0.383 4.722 4.340 -0.002 0.000 0.203 33 R C 1.141 177.286 176.300 -0.259 0.000 1.011 33 R CA 0.490 56.260 56.100 -0.549 0.000 1.007 33 R CB -0.245 29.653 30.300 -0.670 0.000 0.911 33 R HN 0.620 nan 8.270 nan 0.000 0.468 34 G N -0.423 108.260 108.800 -0.194 0.000 2.265 34 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.246 34 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.246 34 G C -0.886 173.912 174.900 -0.170 0.000 1.299 34 G CA -0.832 44.186 45.100 -0.136 0.000 1.117 34 G HN 0.023 nan 8.290 nan 0.000 0.485 35 T N 1.871 116.324 114.554 -0.170 0.000 2.814 35 T HA 0.531 4.880 4.350 -0.002 0.000 0.297 35 T C 0.333 174.834 174.700 -0.332 0.000 0.956 35 T CA 0.114 62.084 62.100 -0.218 0.000 1.123 35 T CB 0.573 69.347 68.868 -0.155 0.000 0.902 35 T HN 0.506 nan 8.240 nan 0.000 0.528 36 I N 4.141 124.382 120.570 -0.549 0.000 2.441 36 I HA 0.495 4.664 4.170 -0.002 0.000 0.295 36 I C 0.061 175.698 176.117 -0.800 0.000 0.994 36 I CA -1.109 59.737 61.300 -0.757 0.000 1.144 36 I CB 1.477 38.769 38.000 -1.180 0.000 1.314 36 I HN 0.583 nan 8.210 nan 0.000 0.445 37 I N 4.497 124.736 120.570 -0.551 0.000 2.447 37 I HA 0.340 4.509 4.170 -0.002 0.000 0.287 37 I C -0.057 175.895 176.117 -0.276 0.000 1.023 37 I CA -0.550 60.527 61.300 -0.370 0.000 1.083 37 I CB 2.306 40.152 38.000 -0.256 0.000 1.245 37 I HN 0.587 nan 8.210 nan 0.000 0.434 38 E N 7.062 127.208 120.200 -0.090 0.000 2.191 38 E HA 0.607 4.956 4.350 -0.002 0.000 0.274 38 E C -1.083 175.497 176.600 -0.033 0.000 0.948 38 E CA -0.711 55.730 56.400 0.068 0.000 0.802 38 E CB 1.576 31.523 29.700 0.411 0.000 1.137 38 E HN 0.526 nan 8.360 nan 0.000 0.397 39 R N 1.992 122.366 120.500 -0.210 0.000 2.744 39 R HA 0.741 5.080 4.340 -0.002 0.000 0.279 39 R C -0.527 175.413 176.300 -0.600 0.000 0.977 39 R CA -0.788 55.025 56.100 -0.480 0.000 0.906 39 R CB 2.350 32.451 30.300 -0.333 0.000 1.197 39 R HN 0.697 nan 8.270 nan 0.000 0.463 40 G N 0.406 108.591 108.800 -1.024 0.000 2.427 40 G HA2 0.297 4.256 3.960 -0.002 0.000 0.306 40 G HA3 0.297 4.256 3.960 -0.002 0.000 0.306 40 G C -1.294 173.448 174.900 -0.265 0.000 1.280 40 G CA -0.600 44.208 45.100 -0.487 0.000 0.837 40 G HN 0.607 nan 8.290 nan 0.000 0.482 41 c N 0.221 118.866 118.600 0.075 0.000 2.459 41 c HA 0.920 5.489 4.570 -0.002 0.000 0.374 41 c C 1.227 175.502 174.090 0.309 0.000 1.241 41 c CA 1.273 57.687 56.329 0.140 0.000 2.352 41 c CB 0.033 42.598 42.510 0.092 0.000 2.490 41 c HN 2.269 nan 8.230 nan 0.000 0.583 42 G N 0.420 109.355 108.800 0.225 0.000 2.610 42 G HA2 -0.021 3.938 3.960 -0.002 0.000 0.304 42 G HA3 -0.021 3.938 3.960 -0.002 0.000 0.304 42 G C -0.785 174.231 174.900 0.193 0.000 1.309 42 G CA -0.067 45.137 45.100 0.173 0.000 0.906 42 G HN 1.324 nan 8.290 nan 0.000 0.521 43 c N 2.919 121.543 118.600 0.040 0.000 3.233 43 c HA 0.646 5.215 4.570 -0.002 0.000 0.299 43 c C -1.543 172.478 174.090 -0.115 0.000 1.060 43 c CA -0.545 55.778 56.329 -0.009 0.000 1.382 43 c CB -0.420 42.107 42.510 0.029 0.000 1.828 43 c HN 0.880 nan 8.230 nan 0.000 0.530 44 P HA 0.316 nan 4.420 nan 0.000 0.274 44 P C -0.297 176.904 177.300 -0.165 0.000 1.246 44 P CA 0.304 63.250 63.100 -0.256 0.000 0.795 44 P CB 0.784 32.218 31.700 -0.444 0.000 1.006 45 T N 0.495 114.975 114.554 -0.124 0.000 2.856 45 T HA 0.418 4.767 4.350 -0.002 0.000 0.292 45 T C 0.329 174.970 174.700 -0.098 0.000 0.980 45 T CA -0.450 61.598 62.100 -0.087 0.000 1.091 45 T CB 0.710 69.538 68.868 -0.066 0.000 0.936 45 T HN 0.404 nan 8.240 nan 0.000 0.503 46 V N 0.491 120.360 119.914 -0.076 0.000 2.960 46 V HA 0.658 4.777 4.120 -0.002 0.000 0.315 46 V C -0.254 175.803 176.094 -0.062 0.000 1.087 46 V CA -1.467 60.787 62.300 -0.078 0.000 0.982 46 V CB 1.529 33.321 31.823 -0.051 0.000 1.039 46 V HN 0.713 nan 8.190 nan 0.000 0.437 47 K N 1.913 122.267 120.400 -0.076 0.000 2.219 47 K HA 0.400 4.719 4.320 -0.002 0.000 0.258 47 K C -2.473 174.105 176.600 -0.037 0.000 1.008 47 K CA -1.271 54.980 56.287 -0.061 0.000 0.928 47 K CB 0.203 32.655 32.500 -0.079 0.000 0.983 47 K HN 0.536 nan 8.250 nan 0.000 0.484 48 P HA -0.057 nan 4.420 nan 0.000 0.267 48 P C 0.560 177.859 177.300 -0.001 0.000 1.200 48 P CA 0.800 63.894 63.100 -0.009 0.000 0.772 48 P CB 0.595 32.291 31.700 -0.008 0.000 0.855 49 G N 1.856 110.665 108.800 0.015 0.000 2.317 49 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.227 49 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.227 49 G C 0.105 175.039 174.900 0.057 0.000 1.042 49 G CA -0.444 44.674 45.100 0.031 0.000 0.623 49 G HN 0.470 nan 8.290 nan 0.000 0.509 50 I N 2.277 122.876 120.570 0.049 0.000 2.416 50 I HA 0.258 4.427 4.170 -0.002 0.000 0.288 50 I C 0.725 176.899 176.117 0.095 0.000 1.051 50 I CA -0.300 61.057 61.300 0.095 0.000 1.375 50 I CB 0.978 39.005 38.000 0.045 0.000 1.407 50 I HN 0.127 nan 8.210 nan 0.000 0.516 51 K N 6.035 126.511 120.400 0.126 0.000 2.312 51 K HA 0.366 4.685 4.320 -0.002 0.000 0.287 51 K C -0.616 176.050 176.600 0.111 0.000 1.062 51 K CA -0.507 55.838 56.287 0.096 0.000 0.934 51 K CB 1.054 33.603 32.500 0.082 0.000 1.027 51 K HN 0.313 nan 8.250 nan 0.000 0.478 52 L N 1.525 122.799 121.223 0.085 0.000 2.386 52 L HA 0.467 4.806 4.340 -0.002 0.000 0.271 52 L C -0.989 175.931 176.870 0.084 0.000 0.993 52 L CA -0.076 54.821 54.840 0.097 0.000 0.819 52 L CB 2.254 44.351 42.059 0.063 0.000 1.294 52 L HN 0.522 nan 8.230 nan 0.000 0.414 53 S N 3.573 119.338 115.700 0.109 0.000 2.547 53 S HA 0.805 5.274 4.470 -0.002 0.000 0.281 53 S C -1.410 173.261 174.600 0.119 0.000 1.118 53 S CA -0.452 57.802 58.200 0.089 0.000 0.947 53 S CB 0.933 64.177 63.200 0.072 0.000 1.053 53 S HN 0.805 nan 8.310 nan 0.000 0.482 54 c N 3.577 122.233 118.600 0.095 0.000 2.563 54 c HA 0.879 5.448 4.570 -0.002 0.000 0.314 54 c C 0.035 174.168 174.090 0.072 0.000 1.199 54 c CA -0.885 55.507 56.329 0.105 0.000 1.564 54 c CB -0.186 42.379 42.510 0.091 0.000 2.173 54 c HN 1.053 nan 8.230 nan 0.000 0.485 55 c N 1.608 120.248 118.600 0.068 0.000 2.994 55 c HA 0.917 5.486 4.570 -0.002 0.000 0.304 55 c C -0.269 173.842 174.090 0.035 0.000 1.273 55 c CA -0.614 55.742 56.329 0.046 0.000 1.537 55 c CB 1.300 43.837 42.510 0.043 0.000 2.001 55 c HN 0.936 nan 8.230 nan 0.000 0.471 56 E N 0.662 120.877 120.200 0.024 0.000 3.388 56 E HA 0.489 4.838 4.350 -0.002 0.000 0.214 56 E C -0.061 176.542 176.600 0.005 0.000 1.040 56 E CA -0.065 56.345 56.400 0.016 0.000 1.327 56 E CB 0.004 29.714 29.700 0.016 0.000 1.243 56 E HN 0.960 nan 8.360 nan 0.000 0.444 57 S N -0.891 114.808 115.700 -0.002 0.000 2.651 57 S HA 0.476 4.945 4.470 -0.002 0.000 0.279 57 S C -0.400 174.178 174.600 -0.036 0.000 1.148 57 S CA -1.161 57.031 58.200 -0.013 0.000 0.837 57 S CB 0.975 64.171 63.200 -0.007 0.000 1.138 57 S HN 0.028 nan 8.310 nan 0.000 0.478 58 E N 1.712 121.881 120.200 -0.051 0.000 2.529 58 E HA 0.125 4.474 4.350 -0.002 0.000 0.259 58 E C 0.901 177.416 176.600 -0.143 0.000 0.966 58 E CA 0.803 57.147 56.400 -0.093 0.000 0.937 58 E CB 0.435 30.085 29.700 -0.084 0.000 0.923 58 E HN 1.589 nan 8.360 nan 0.000 0.468 59 V N 0.664 120.425 119.914 -0.256 0.000 5.257 59 V HA -0.324 3.795 4.120 -0.002 0.000 0.265 59 V C 1.032 177.017 176.094 -0.181 0.000 0.646 59 V CA 1.346 63.347 62.300 -0.499 0.000 0.650 59 V CB -3.079 28.207 31.823 -0.895 0.000 0.424 59 V HN 0.813 nan 8.190 nan 0.000 0.862 60 c N -0.955 117.617 118.600 -0.046 0.000 2.594 60 c HA 0.278 4.847 4.570 -0.002 0.000 0.265 60 c C 1.664 175.825 174.090 0.118 0.000 1.351 60 c CA 0.361 56.721 56.329 0.050 0.000 1.744 60 c CB -1.258 41.266 42.510 0.024 0.000 1.890 60 c HN 1.013 nan 8.230 nan 0.000 0.551 61 N N 1.702 120.499 118.700 0.161 0.000 2.455 61 N HA 0.070 4.809 4.740 -0.002 0.000 0.258 61 N C -0.418 175.220 175.510 0.212 0.000 1.158 61 N CA -0.004 53.137 53.050 0.151 0.000 0.893 61 N CB -0.818 37.703 38.487 0.056 0.000 1.173 61 N HN 0.613 nan 8.380 nan 0.000 0.503 62 N N 0.000 118.861 118.700 0.268 0.000 0.000 62 N HA 0.000 4.739 4.740 -0.002 0.000 0.000 62 N CA 0.000 53.056 53.050 0.009 0.000 0.000 62 N CB 0.000 38.430 38.487 -0.094 0.000 0.000 62 N HN 0.000 nan 8.380 nan 0.000 0.000