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 2era_1_A DATA FIRST_RESID 1 DATA SEQUENCE RIcFNHQGSQ 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 0.000 176.273 176.300 -0.045 0.000 0.893 1 R CA 0.000 56.081 56.100 -0.031 0.000 0.921 1 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 2 I N 4.051 124.576 120.570 -0.075 0.000 2.474 2 I HA 0.584 4.687 4.170 -0.111 0.000 0.294 2 I C -0.434 175.589 176.117 -0.156 0.000 1.005 2 I CA -0.824 60.413 61.300 -0.105 0.000 1.113 2 I CB 2.032 39.957 38.000 -0.124 0.000 1.289 2 I HN 0.593 nan 8.210 nan 0.000 0.436 3 c N 4.568 123.080 118.600 -0.147 0.000 2.779 3 c HA 0.552 5.055 4.570 -0.111 0.000 0.314 3 c C -0.159 173.842 174.090 -0.148 0.000 1.231 3 c CA -0.752 55.480 56.329 -0.162 0.000 1.652 3 c CB 1.589 44.046 42.510 -0.088 0.000 2.198 3 c HN 0.437 nan 8.230 nan 0.000 0.483 4 F N 2.954 122.893 119.950 -0.019 0.000 2.418 4 F HA 0.268 4.718 4.527 -0.128 0.000 0.341 4 F C 1.459 177.240 175.800 -0.032 0.000 1.120 4 F CA 0.280 58.307 58.000 0.045 0.000 1.232 4 F CB 0.744 39.821 39.000 0.129 0.000 1.175 4 F HN 0.711 nan 8.300 nan 0.000 0.569 5 N N 0.735 119.587 118.700 0.252 0.000 2.307 5 N HA -0.038 4.635 4.740 -0.111 0.000 0.248 5 N C -0.506 175.047 175.510 0.072 0.000 1.322 5 N CA -0.354 52.736 53.050 0.066 0.000 0.861 5 N CB -0.510 38.003 38.487 0.044 0.000 1.303 5 N HN 0.628 nan 8.380 nan 0.000 0.498 6 H N -0.754 118.329 119.070 0.022 0.000 2.505 6 H HA 0.365 4.921 4.556 -0.001 0.000 0.355 6 H C -0.767 174.535 175.328 -0.044 0.000 1.179 6 H CA -0.382 55.657 56.048 -0.016 0.000 1.343 6 H CB 1.073 30.812 29.762 -0.039 0.000 1.501 6 H HN 0.156 nan 8.280 nan 0.000 0.569 7 Q N 0.821 120.593 119.800 -0.047 0.000 2.235 7 Q HA 0.388 4.662 4.340 -0.111 0.000 0.250 7 Q C 0.670 176.609 176.000 -0.101 0.000 0.909 7 Q CA 0.179 55.915 55.803 -0.113 0.000 0.910 7 Q CB 0.932 29.632 28.738 -0.063 0.000 1.223 7 Q HN 1.032 nan 8.270 nan 0.000 0.432 8 G N 2.000 110.708 108.800 -0.154 0.000 2.652 8 G HA2 -0.386 3.508 3.960 -0.111 0.000 0.318 8 G HA3 -0.386 3.508 3.960 -0.111 0.000 0.318 8 G C 0.328 175.198 174.900 -0.050 0.000 1.295 8 G CA 0.527 45.558 45.100 -0.115 0.000 0.999 8 G HN 1.131 nan 8.290 nan 0.000 0.548 9 S N 0.117 115.804 115.700 -0.020 0.000 2.561 9 S HA 0.454 4.857 4.470 -0.111 0.000 0.245 9 S C 0.615 175.222 174.600 0.012 0.000 1.001 9 S CA 0.517 58.719 58.200 0.003 0.000 1.002 9 S CB 0.388 63.569 63.200 -0.031 0.000 0.805 9 S HN 0.749 nan 8.310 nan 0.000 0.458 10 Q N 1.793 121.626 119.800 0.055 0.000 2.471 10 Q HA 0.310 4.584 4.340 -0.111 0.000 0.223 10 Q C -2.455 173.511 176.000 -0.057 0.000 1.045 10 Q CA -1.807 54.005 55.803 0.016 0.000 0.956 10 Q CB -0.291 28.470 28.738 0.038 0.000 1.249 10 Q HN 0.210 nan 8.270 nan 0.000 0.549 11 P HA -0.122 nan 4.420 nan 0.000 0.265 11 P C -1.113 175.985 177.300 -0.337 0.000 1.187 11 P CA 0.535 63.531 63.100 -0.173 0.000 0.766 11 P CB 0.397 32.040 31.700 -0.094 0.000 0.820 12 Q N 1.093 120.598 119.800 -0.491 0.000 2.313 12 Q HA 0.323 4.596 4.340 -0.111 0.000 0.266 12 Q C 0.254 176.141 176.000 -0.188 0.000 0.989 12 Q CA 0.176 55.531 55.803 -0.747 0.000 0.890 12 Q CB 0.402 28.819 28.738 -0.535 0.000 1.200 12 Q HN 0.488 nan 8.270 nan 0.000 0.396 13 T N -1.200 113.357 114.554 0.005 0.000 2.907 13 T HA 0.688 4.972 4.350 -0.111 0.000 0.292 13 T C -0.134 174.718 174.700 0.254 0.000 1.043 13 T CA -0.944 61.234 62.100 0.131 0.000 1.003 13 T CB 1.864 70.799 68.868 0.111 0.000 1.084 13 T HN 0.591 nan 8.240 nan 0.000 0.483 14 T N -0.855 113.780 114.554 0.135 0.000 2.930 14 T HA 0.817 5.100 4.350 -0.111 0.000 0.290 14 T C -0.926 173.791 174.700 0.028 0.000 1.052 14 T CA -0.998 61.140 62.100 0.064 0.000 1.017 14 T CB 2.007 70.851 68.868 -0.040 0.000 1.137 14 T HN 0.847 nan 8.240 nan 0.000 0.511 15 K N 0.610 121.007 120.400 -0.005 0.000 2.482 15 K HA 0.540 4.793 4.320 -0.111 0.000 0.251 15 K C -1.063 175.523 176.600 -0.023 0.000 0.936 15 K CA -0.333 55.953 56.287 -0.002 0.000 0.791 15 K CB 1.848 34.355 32.500 0.012 0.000 1.213 15 K HN 0.717 nan 8.250 nan 0.000 0.428 16 T N 3.981 118.526 114.554 -0.015 0.000 2.749 16 T HA 0.255 4.539 4.350 -0.111 0.000 0.295 16 T C -0.048 174.648 174.700 -0.006 0.000 0.936 16 T CA -0.419 61.670 62.100 -0.019 0.000 1.060 16 T CB -0.194 68.665 68.868 -0.016 0.000 0.904 16 T HN 0.655 nan 8.240 nan 0.000 0.500 17 c N 2.841 121.437 118.600 -0.007 0.000 2.639 17 c HA 0.358 4.861 4.570 -0.111 0.000 0.360 17 c C 1.502 175.597 174.090 0.008 0.000 1.351 17 c CA -0.825 55.509 56.329 0.007 0.000 2.408 17 c CB 0.065 42.581 42.510 0.010 0.000 2.517 17 c HN 0.853 nan 8.230 nan 0.000 0.696 18 S N 2.139 117.848 115.700 0.014 0.000 2.573 18 S HA 0.158 4.561 4.470 -0.111 0.000 0.277 18 S C -2.255 172.350 174.600 0.008 0.000 1.346 18 S CA -0.226 57.981 58.200 0.012 0.000 1.034 18 S CB -0.135 63.074 63.200 0.016 0.000 0.879 18 S HN 0.573 nan 8.310 nan 0.000 0.528 19 P HA 0.208 nan 4.420 nan 0.000 0.265 19 P C 0.933 178.236 177.300 0.005 0.000 1.193 19 P CA 0.903 64.005 63.100 0.003 0.000 0.765 19 P CB 0.236 31.937 31.700 0.003 0.000 0.823 20 G N 1.525 110.327 108.800 0.004 0.000 2.225 20 G HA2 -0.248 3.645 3.960 -0.111 0.000 0.254 20 G HA3 -0.248 3.645 3.960 -0.111 0.000 0.254 20 G C 0.248 175.153 174.900 0.008 0.000 0.988 20 G CA 0.032 45.135 45.100 0.005 0.000 0.625 20 G HN 0.621 nan 8.290 nan 0.000 0.527 21 E N 1.396 121.603 120.200 0.011 0.000 2.223 21 E HA 0.610 4.893 4.350 -0.111 0.000 0.282 21 E C 1.308 177.917 176.600 0.015 0.000 1.046 21 E CA 0.374 56.785 56.400 0.017 0.000 0.857 21 E CB 0.833 30.547 29.700 0.024 0.000 1.055 21 E HN 0.441 nan 8.360 nan 0.000 0.409 22 S N 1.741 117.451 115.700 0.018 0.000 2.512 22 S HA 0.229 4.632 4.470 -0.111 0.000 0.216 22 S C 0.365 174.977 174.600 0.020 0.000 1.006 22 S CA -0.425 57.783 58.200 0.014 0.000 0.915 22 S CB 0.317 63.525 63.200 0.012 0.000 0.824 22 S HN 0.241 nan 8.310 nan 0.000 0.497 23 S N 0.563 116.284 115.700 0.036 0.000 2.681 23 S HA 0.741 5.144 4.470 -0.111 0.000 0.299 23 S C -0.425 174.216 174.600 0.067 0.000 1.113 23 S CA -0.655 57.577 58.200 0.052 0.000 1.013 23 S CB 1.309 64.549 63.200 0.068 0.000 1.076 23 S HN 0.494 nan 8.310 nan 0.000 0.534 24 c N 1.598 120.241 118.600 0.072 0.000 2.889 24 c HA 0.851 5.354 4.570 -0.111 0.000 0.307 24 c C -1.016 173.147 174.090 0.121 0.000 1.251 24 c CA -0.936 55.422 56.329 0.050 0.000 1.593 24 c CB 0.691 43.197 42.510 -0.006 0.000 2.104 24 c HN 0.980 nan 8.230 nan 0.000 0.476 25 Y N 0.260 120.584 120.300 0.041 0.000 2.609 25 Y HA 0.727 5.216 4.550 -0.101 0.000 0.342 25 Y C -0.900 175.027 175.900 0.045 0.000 1.058 25 Y CA -1.119 57.006 58.100 0.041 0.000 1.055 25 Y CB 1.233 39.716 38.460 0.038 0.000 1.292 25 Y HN 0.592 nan 8.280 nan 0.000 0.476 26 N N 2.551 121.389 118.700 0.230 0.000 2.480 26 N HA 0.236 4.909 4.740 -0.111 0.000 0.289 26 N C -2.105 173.561 175.510 0.260 0.000 1.073 26 N CA -0.490 52.640 53.050 0.133 0.000 0.885 26 N CB 2.023 40.538 38.487 0.047 0.000 1.421 26 N HN 0.883 nan 8.380 nan 0.000 0.503 27 K N 2.682 123.281 120.400 0.331 0.000 2.270 27 K HA 0.401 4.654 4.320 -0.111 0.000 0.255 27 K C -1.118 175.654 176.600 0.287 0.000 0.936 27 K CA -0.357 56.131 56.287 0.335 0.000 0.809 27 K CB 1.382 34.143 32.500 0.436 0.000 1.131 27 K HN 0.544 nan 8.250 nan 0.000 0.427 28 Q N 3.244 123.211 119.800 0.279 0.000 2.331 28 Q HA 0.462 4.736 4.340 -0.111 0.000 0.272 28 Q C -1.490 174.707 176.000 0.328 0.000 1.062 28 Q CA -0.924 54.980 55.803 0.168 0.000 0.806 28 Q CB 2.044 30.811 28.738 0.048 0.000 1.312 28 Q HN 0.704 nan 8.270 nan 0.000 0.431 29 W N -0.228 121.074 121.300 0.003 0.000 2.959 29 W HA 0.772 5.367 4.660 -0.108 0.000 0.358 29 W C -1.693 174.823 176.519 -0.005 0.000 1.228 29 W CA -0.731 56.615 57.345 0.002 0.000 1.183 29 W CB 0.799 30.261 29.460 0.004 0.000 1.467 29 W HN 0.360 nan 8.180 nan 0.000 0.578 30 S N 1.335 117.133 115.700 0.163 0.000 2.526 30 S HA 0.572 4.976 4.470 -0.111 0.000 0.293 30 S C -1.115 173.595 174.600 0.184 0.000 1.092 30 S CA -0.627 57.586 58.200 0.022 0.000 0.980 30 S CB 1.708 64.928 63.200 0.034 0.000 1.048 30 S HN 0.534 nan 8.310 nan 0.000 0.483 31 D N -0.028 120.419 120.400 0.079 0.000 2.727 31 D HA 0.330 4.903 4.640 -0.111 0.000 0.264 31 D C 0.772 177.117 176.300 0.075 0.000 1.101 31 D CA -1.030 53.062 54.000 0.153 0.000 1.122 31 D CB -0.298 40.609 40.800 0.180 0.000 1.390 31 D HN 0.403 nan 8.370 nan 0.000 0.606 32 F N -0.631 119.355 119.950 0.059 0.000 2.408 32 F HA 0.141 4.603 4.527 -0.107 0.000 0.300 32 F C 1.620 177.431 175.800 0.019 0.000 1.090 32 F CA 0.604 58.625 58.000 0.034 0.000 1.427 32 F CB -0.297 38.723 39.000 0.033 0.000 1.070 32 F HN 0.061 nan 8.300 nan 0.000 0.549 33 R N 0.745 120.883 120.500 -0.603 0.000 2.223 33 R HA 0.468 4.741 4.340 -0.111 0.000 0.198 33 R C 0.956 177.125 176.300 -0.219 0.000 0.984 33 R CA 0.584 56.417 56.100 -0.445 0.000 1.018 33 R CB 0.166 30.118 30.300 -0.580 0.000 0.945 33 R HN 0.528 nan 8.270 nan 0.000 0.479 34 G N -0.275 108.411 108.800 -0.189 0.000 2.351 34 G HA2 -0.052 3.841 3.960 -0.111 0.000 0.279 34 G HA3 -0.052 3.841 3.960 -0.111 0.000 0.279 34 G C -1.302 173.491 174.900 -0.178 0.000 1.297 34 G CA -0.888 44.124 45.100 -0.146 0.000 0.886 34 G HN -0.072 nan 8.290 nan 0.000 0.493 35 T N 1.054 115.500 114.554 -0.180 0.000 2.767 35 T HA 0.615 4.898 4.350 -0.111 0.000 0.288 35 T C 0.197 174.696 174.700 -0.336 0.000 0.963 35 T CA 0.123 62.086 62.100 -0.228 0.000 1.019 35 T CB 0.700 69.478 68.868 -0.151 0.000 0.923 35 T HN 0.459 nan 8.240 nan 0.000 0.468 36 I N 3.987 124.216 120.570 -0.569 0.000 2.377 36 I HA 0.482 4.586 4.170 -0.111 0.000 0.293 36 I C -0.345 175.391 176.117 -0.635 0.000 0.987 36 I CA -0.790 60.069 61.300 -0.735 0.000 1.185 36 I CB 1.518 38.727 38.000 -1.319 0.000 1.341 36 I HN 0.449 nan 8.210 nan 0.000 0.455 37 I N 6.010 126.343 120.570 -0.395 0.000 2.411 37 I HA 0.337 4.440 4.170 -0.111 0.000 0.284 37 I C -0.376 175.633 176.117 -0.180 0.000 1.012 37 I CA -0.389 60.771 61.300 -0.234 0.000 1.119 37 I CB 1.488 39.383 38.000 -0.174 0.000 1.261 37 I HN 0.571 nan 8.210 nan 0.000 0.448 38 E N 6.256 126.431 120.200 -0.043 0.000 2.207 38 E HA 0.646 4.929 4.350 -0.111 0.000 0.270 38 E C -0.906 175.696 176.600 0.003 0.000 0.927 38 E CA -0.954 55.473 56.400 0.045 0.000 0.799 38 E CB 2.457 32.320 29.700 0.272 0.000 1.172 38 E HN 0.457 nan 8.360 nan 0.000 0.404 39 R N 0.502 120.898 120.500 -0.173 0.000 2.795 39 R HA 0.784 5.057 4.340 -0.111 0.000 0.275 39 R C -0.413 175.512 176.300 -0.624 0.000 0.981 39 R CA -0.883 54.944 56.100 -0.455 0.000 0.917 39 R CB 2.321 32.432 30.300 -0.316 0.000 1.202 39 R HN 0.671 nan 8.270 nan 0.000 0.469 40 G N 0.277 108.426 108.800 -1.086 0.000 2.428 40 G HA2 0.288 4.181 3.960 -0.111 0.000 0.304 40 G HA3 0.288 4.181 3.960 -0.111 0.000 0.304 40 G C -1.304 173.387 174.900 -0.348 0.000 1.303 40 G CA -0.632 44.119 45.100 -0.583 0.000 0.825 40 G HN 0.609 nan 8.290 nan 0.000 0.484 41 c N 0.333 118.945 118.600 0.019 0.000 2.539 41 c HA 0.877 5.380 4.570 -0.111 0.000 0.392 41 c C 1.269 175.522 174.090 0.271 0.000 1.269 41 c CA 1.319 57.711 56.329 0.106 0.000 2.250 41 c CB -0.037 42.517 42.510 0.074 0.000 2.584 41 c HN 2.283 nan 8.230 nan 0.000 0.589 42 G N 0.727 109.647 108.800 0.201 0.000 2.728 42 G HA2 -0.076 3.817 3.960 -0.111 0.000 0.294 42 G HA3 -0.076 3.817 3.960 -0.111 0.000 0.294 42 G C -0.683 174.351 174.900 0.222 0.000 1.342 42 G CA -0.106 45.099 45.100 0.175 0.000 0.866 42 G HN 1.338 nan 8.290 nan 0.000 0.534 43 c N 3.123 121.774 118.600 0.085 0.000 2.978 43 c HA 0.646 5.149 4.570 -0.111 0.000 0.274 43 c C -1.196 172.852 174.090 -0.070 0.000 1.087 43 c CA -0.769 55.581 56.329 0.035 0.000 1.453 43 c CB -0.596 41.942 42.510 0.047 0.000 1.838 43 c HN 0.877 nan 8.230 nan 0.000 0.470 44 P HA 0.178 nan 4.420 nan 0.000 0.271 44 P C 0.017 177.230 177.300 -0.144 0.000 1.233 44 P CA 0.435 63.407 63.100 -0.213 0.000 0.789 44 P CB 0.557 32.026 31.700 -0.386 0.000 0.951 45 T N 0.580 115.065 114.554 -0.114 0.000 2.919 45 T HA 0.134 4.417 4.350 -0.111 0.000 0.302 45 T C 0.324 174.970 174.700 -0.090 0.000 1.031 45 T CA -0.391 61.659 62.100 -0.083 0.000 1.127 45 T CB 0.235 69.063 68.868 -0.066 0.000 0.952 45 T HN 0.139 nan 8.240 nan 0.000 0.540 46 V N 5.187 125.062 119.914 -0.064 0.000 2.458 46 V HA 0.077 4.131 4.120 -0.111 0.000 0.287 46 V C 0.677 176.734 176.094 -0.063 0.000 1.009 46 V CA 0.356 62.623 62.300 -0.056 0.000 1.091 46 V CB -0.475 31.328 31.823 -0.033 0.000 0.960 46 V HN 0.700 nan 8.190 nan 0.000 0.476 47 K N 5.630 125.983 120.400 -0.079 0.000 2.156 47 K HA 0.484 4.737 4.320 -0.111 0.000 0.254 47 K C -2.586 173.974 176.600 -0.068 0.000 0.950 47 K CA -1.903 54.332 56.287 -0.086 0.000 0.849 47 K CB 1.258 33.680 32.500 -0.130 0.000 1.100 47 K HN 0.351 nan 8.250 nan 0.000 0.434 48 P HA -0.073 nan 4.420 nan 0.000 0.262 48 P C 0.537 177.817 177.300 -0.034 0.000 1.182 48 P CA 0.976 64.054 63.100 -0.037 0.000 0.761 48 P CB 0.347 32.027 31.700 -0.033 0.000 0.795 49 G N 2.463 111.258 108.800 -0.009 0.000 2.184 49 G HA2 -0.210 3.684 3.960 -0.111 0.000 0.264 49 G HA3 -0.210 3.684 3.960 -0.111 0.000 0.264 49 G C 0.113 175.036 174.900 0.037 0.000 0.975 49 G CA -0.405 44.704 45.100 0.014 0.000 0.642 49 G HN 0.466 nan 8.290 nan 0.000 0.536 50 I N 0.728 121.306 120.570 0.014 0.000 2.359 50 I HA 0.373 4.476 4.170 -0.111 0.000 0.294 50 I C 0.496 176.656 176.117 0.072 0.000 0.987 50 I CA -1.029 60.303 61.300 0.053 0.000 1.225 50 I CB 1.468 39.445 38.000 -0.039 0.000 1.366 50 I HN 0.016 nan 8.210 nan 0.000 0.466 51 K N 5.471 125.945 120.400 0.122 0.000 2.248 51 K HA 0.502 4.755 4.320 -0.111 0.000 0.281 51 K C -0.848 175.816 176.600 0.106 0.000 1.054 51 K CA -0.624 55.720 56.287 0.095 0.000 0.903 51 K CB 1.558 34.112 32.500 0.091 0.000 1.077 51 K HN 0.291 nan 8.250 nan 0.000 0.474 52 L N 1.749 123.018 121.223 0.076 0.000 2.365 52 L HA 0.413 4.686 4.340 -0.111 0.000 0.273 52 L C -1.001 175.917 176.870 0.080 0.000 1.000 52 L CA -0.071 54.819 54.840 0.084 0.000 0.819 52 L CB 2.166 44.248 42.059 0.038 0.000 1.284 52 L HN 0.553 nan 8.230 nan 0.000 0.418 53 S N 4.504 120.269 115.700 0.109 0.000 2.647 53 S HA 0.727 5.131 4.470 -0.111 0.000 0.300 53 S C -1.074 173.597 174.600 0.118 0.000 1.129 53 S CA -0.458 57.797 58.200 0.091 0.000 1.029 53 S CB 0.569 63.816 63.200 0.078 0.000 1.007 53 S HN 0.781 nan 8.310 nan 0.000 0.484 54 c N 4.039 122.695 118.600 0.094 0.000 2.493 54 c HA 0.924 5.427 4.570 -0.111 0.000 0.326 54 c C 0.148 174.281 174.090 0.072 0.000 1.200 54 c CA -0.734 55.657 56.329 0.103 0.000 1.739 54 c CB 0.019 42.582 42.510 0.089 0.000 2.300 54 c HN 1.082 nan 8.230 nan 0.000 0.500 55 c N 0.553 119.194 118.600 0.068 0.000 3.173 55 c HA 0.750 5.254 4.570 -0.111 0.000 0.310 55 c C -0.745 173.368 174.090 0.039 0.000 1.306 55 c CA -0.647 55.711 56.329 0.048 0.000 1.426 55 c CB 1.123 43.660 42.510 0.046 0.000 1.800 55 c HN 0.916 nan 8.230 nan 0.000 0.470 56 E N 1.559 121.775 120.200 0.027 0.000 3.786 56 E HA 0.469 4.752 4.350 -0.111 0.000 0.215 56 E C -0.251 176.355 176.600 0.009 0.000 1.188 56 E CA 0.144 56.556 56.400 0.019 0.000 1.248 56 E CB 0.908 30.619 29.700 0.018 0.000 1.260 56 E HN 0.872 nan 8.360 nan 0.000 0.426 57 S N -0.532 115.170 115.700 0.004 0.000 2.596 57 S HA 0.350 4.754 4.470 -0.111 0.000 0.270 57 S C -0.388 174.196 174.600 -0.026 0.000 1.155 57 S CA -1.174 57.022 58.200 -0.007 0.000 0.827 57 S CB 1.664 64.865 63.200 0.001 0.000 1.130 57 S HN -0.023 nan 8.310 nan 0.000 0.467 58 E N 1.709 121.885 120.200 -0.041 0.000 2.452 58 E HA 0.126 4.409 4.350 -0.111 0.000 0.261 58 E C 0.898 177.428 176.600 -0.116 0.000 0.987 58 E CA 0.829 57.180 56.400 -0.081 0.000 0.926 58 E CB 0.527 30.180 29.700 -0.078 0.000 0.934 58 E HN 1.577 nan 8.360 nan 0.000 0.452 59 V N 0.859 120.640 119.914 -0.223 0.000 5.176 59 V HA -0.323 3.730 4.120 -0.111 0.000 0.252 59 V C 1.101 177.149 176.094 -0.077 0.000 0.665 59 V CA 1.326 63.382 62.300 -0.406 0.000 0.654 59 V CB -3.004 28.296 31.823 -0.872 0.000 0.440 59 V HN 0.789 nan 8.190 nan 0.000 0.806 60 c N -0.785 117.816 118.600 0.002 0.000 2.618 60 c HA 0.271 4.774 4.570 -0.111 0.000 0.264 60 c C 1.744 175.907 174.090 0.122 0.000 1.334 60 c CA 0.339 56.711 56.329 0.071 0.000 1.731 60 c CB -1.337 41.195 42.510 0.036 0.000 1.852 60 c HN 0.993 nan 8.230 nan 0.000 0.566 61 N N 1.490 120.289 118.700 0.164 0.000 2.327 61 N HA 0.048 4.721 4.740 -0.111 0.000 0.231 61 N C -0.262 175.341 175.510 0.155 0.000 1.130 61 N CA -0.067 53.062 53.050 0.133 0.000 0.845 61 N CB -0.880 37.632 38.487 0.041 0.000 1.073 61 N HN 0.665 nan 8.380 nan 0.000 0.496 62 N N 0.000 118.835 118.700 0.224 0.000 0.000 62 N HA 0.000 4.673 4.740 -0.111 0.000 0.000 62 N CA 0.000 53.037 53.050 -0.021 0.000 0.000 62 N CB 0.000 38.411 38.487 -0.126 0.000 0.000 62 N HN 0.000 nan 8.380 nan 0.000 0.000