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 1nxb_1_A DATA FIRST_RESID 1 DATA SEQUENCE RIcFNQHSSQ PQTTKTcSPG ESScYHKQWS 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 0.000 176.274 176.300 -0.044 0.000 0.893 1 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 1 R CB 0.000 30.290 30.300 -0.018 0.000 0.687 2 I N 3.115 123.643 120.570 -0.070 0.000 2.339 2 I HA 0.449 4.616 4.170 -0.005 0.000 0.290 2 I C -0.021 176.002 176.117 -0.158 0.000 0.994 2 I CA -0.884 60.348 61.300 -0.114 0.000 1.191 2 I CB 1.530 39.455 38.000 -0.126 0.000 1.343 2 I HN 0.439 nan 8.210 nan 0.000 0.458 3 c N 4.811 123.318 118.600 -0.155 0.000 2.399 3 c HA 0.511 5.078 4.570 -0.005 0.000 0.348 3 c C 0.270 174.174 174.090 -0.310 0.000 1.183 3 c CA -0.948 55.262 56.329 -0.199 0.000 2.023 3 c CB 0.908 43.354 42.510 -0.106 0.000 2.361 3 c HN 0.500 nan 8.230 nan 0.000 0.521 4 F N 2.587 122.505 119.950 -0.054 0.000 2.646 4 F HA 0.077 4.602 4.527 -0.004 0.000 0.363 4 F C 1.528 177.268 175.800 -0.100 0.000 1.143 4 F CA 0.689 58.650 58.000 -0.064 0.000 1.356 4 F CB 0.565 39.531 39.000 -0.056 0.000 1.055 4 F HN 0.757 nan 8.300 nan 0.000 0.606 5 N N 0.454 119.232 118.700 0.131 0.000 2.307 5 N HA 0.063 4.799 4.740 -0.005 0.000 0.248 5 N C -1.165 174.368 175.510 0.039 0.000 1.322 5 N CA -0.490 52.574 53.050 0.024 0.000 0.861 5 N CB -0.095 38.388 38.487 -0.007 0.000 1.303 5 N HN 0.667 nan 8.380 nan 0.000 0.498 6 Q N 0.385 120.227 119.800 0.070 0.000 2.230 6 Q HA 0.275 4.611 4.340 -0.005 0.000 0.253 6 Q C -0.110 175.920 176.000 0.050 0.000 0.919 6 Q CA -0.873 54.965 55.803 0.059 0.000 0.908 6 Q CB 0.855 29.613 28.738 0.033 0.000 1.245 6 Q HN 0.319 nan 8.270 nan 0.000 0.437 7 H N 1.262 120.286 119.070 -0.076 0.000 2.886 7 H HA 0.060 4.614 4.556 -0.004 0.000 0.329 7 H C -0.324 174.927 175.328 -0.128 0.000 1.044 7 H CA -0.212 55.774 56.048 -0.103 0.000 1.456 7 H CB 0.330 30.028 29.762 -0.107 0.000 1.464 7 H HN 0.815 nan 8.280 nan 0.000 0.573 8 S N 1.921 117.517 115.700 -0.173 0.000 3.262 8 S HA -0.305 4.162 4.470 -0.005 0.000 0.367 8 S C 0.484 174.940 174.600 -0.239 0.000 0.914 8 S CA 0.926 58.958 58.200 -0.280 0.000 1.249 8 S CB -2.616 60.322 63.200 -0.437 0.000 0.872 8 S HN 1.777 nan 8.310 nan 0.000 0.467 9 S N 0.172 115.766 115.700 -0.175 0.000 3.461 9 S HA -0.297 4.170 4.470 -0.005 0.000 0.283 9 S C 0.714 175.225 174.600 -0.149 0.000 0.830 9 S CA 0.856 58.964 58.200 -0.153 0.000 1.374 9 S CB -1.210 61.896 63.200 -0.157 0.000 1.264 9 S HN 1.233 nan 8.310 nan 0.000 0.466 10 Q N 2.489 122.213 119.800 -0.127 0.000 2.785 10 Q HA 0.022 4.359 4.340 -0.005 0.000 0.286 10 Q C -2.050 173.919 176.000 -0.052 0.000 1.276 10 Q CA -0.362 55.399 55.803 -0.071 0.000 1.072 10 Q CB -1.187 27.532 28.738 -0.032 0.000 1.354 10 Q HN 0.496 nan 8.270 nan 0.000 0.530 11 P HA -0.069 nan 4.420 nan 0.000 0.266 11 P C -0.977 176.327 177.300 0.005 0.000 1.195 11 P CA 0.434 63.526 63.100 -0.013 0.000 0.768 11 P CB 0.362 32.062 31.700 -0.000 0.000 0.838 12 Q N 1.086 120.893 119.800 0.012 0.000 2.286 12 Q HA 0.236 4.573 4.340 -0.005 0.000 0.267 12 Q C 0.614 176.683 176.000 0.115 0.000 1.028 12 Q CA 0.237 56.075 55.803 0.058 0.000 0.901 12 Q CB 0.334 29.124 28.738 0.086 0.000 1.183 12 Q HN 0.486 nan 8.270 nan 0.000 0.392 13 T N -0.058 114.583 114.554 0.146 0.000 2.940 13 T HA 0.624 4.971 4.350 -0.005 0.000 0.288 13 T C -0.033 174.760 174.700 0.154 0.000 1.033 13 T CA -0.511 61.660 62.100 0.119 0.000 1.033 13 T CB 2.073 70.983 68.868 0.070 0.000 1.079 13 T HN 0.372 nan 8.240 nan 0.000 0.496 14 T N 1.098 115.679 114.554 0.045 0.000 2.901 14 T HA 0.659 5.006 4.350 -0.005 0.000 0.293 14 T C -1.337 173.333 174.700 -0.050 0.000 1.084 14 T CA -0.804 61.254 62.100 -0.071 0.000 1.008 14 T CB 1.831 70.602 68.868 -0.161 0.000 1.170 14 T HN 0.778 nan 8.240 nan 0.000 0.509 15 K N 1.407 121.765 120.400 -0.070 0.000 2.507 15 K HA 0.473 4.790 4.320 -0.005 0.000 0.252 15 K C -0.721 175.845 176.600 -0.057 0.000 0.943 15 K CA -0.455 55.805 56.287 -0.045 0.000 0.808 15 K CB 1.169 33.643 32.500 -0.042 0.000 1.142 15 K HN 0.567 nan 8.250 nan 0.000 0.426 16 T N 3.276 117.804 114.554 -0.044 0.000 2.871 16 T HA -0.004 4.343 4.350 -0.005 0.000 0.296 16 T C 0.245 174.932 174.700 -0.021 0.000 0.998 16 T CA -0.094 61.985 62.100 -0.035 0.000 1.162 16 T CB -0.247 68.605 68.868 -0.027 0.000 0.947 16 T HN 0.533 nan 8.240 nan 0.000 0.536 17 c N 3.116 121.703 118.600 -0.021 0.000 2.411 17 c HA 0.607 5.174 4.570 -0.005 0.000 0.358 17 c C 1.420 175.509 174.090 -0.002 0.000 1.349 17 c CA -0.864 55.460 56.329 -0.008 0.000 2.326 17 c CB 0.761 43.267 42.510 -0.007 0.000 2.166 17 c HN 1.028 nan 8.230 nan 0.000 0.609 18 S N 2.253 117.957 115.700 0.007 0.000 2.584 18 S HA 0.395 4.862 4.470 -0.005 0.000 0.273 18 S C -2.553 172.050 174.600 0.005 0.000 1.311 18 S CA -0.685 57.519 58.200 0.007 0.000 1.034 18 S CB 0.410 63.617 63.200 0.011 0.000 0.939 18 S HN 0.662 nan 8.310 nan 0.000 0.513 19 P HA 0.271 nan 4.420 nan 0.000 0.264 19 P C 1.112 178.415 177.300 0.004 0.000 1.193 19 P CA 0.998 64.099 63.100 0.002 0.000 0.763 19 P CB 0.339 32.039 31.700 0.001 0.000 0.810 20 G N 2.189 110.992 108.800 0.004 0.000 2.475 20 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.209 20 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.209 20 G C 0.192 175.098 174.900 0.010 0.000 1.127 20 G CA -0.353 44.750 45.100 0.006 0.000 0.681 20 G HN 0.591 nan 8.290 nan 0.000 0.517 21 E N 1.891 122.099 120.200 0.013 0.000 2.491 21 E HA 0.376 4.723 4.350 -0.005 0.000 0.250 21 E C 1.532 178.142 176.600 0.017 0.000 1.061 21 E CA 0.686 57.098 56.400 0.020 0.000 0.942 21 E CB 0.937 30.653 29.700 0.027 0.000 0.957 21 E HN 0.637 nan 8.360 nan 0.000 0.480 22 S N 1.802 117.513 115.700 0.019 0.000 2.505 22 S HA 0.146 4.613 4.470 -0.005 0.000 0.216 22 S C 0.935 175.549 174.600 0.023 0.000 1.018 22 S CA -0.295 57.915 58.200 0.016 0.000 0.911 22 S CB 0.465 63.673 63.200 0.013 0.000 0.818 22 S HN 0.174 nan 8.310 nan 0.000 0.497 23 S N 0.754 116.480 115.700 0.043 0.000 2.624 23 S HA 0.599 5.066 4.470 -0.005 0.000 0.263 23 S C -0.174 174.472 174.600 0.078 0.000 1.287 23 S CA -0.371 57.867 58.200 0.063 0.000 0.990 23 S CB 0.622 63.869 63.200 0.078 0.000 0.950 23 S HN 0.638 nan 8.310 nan 0.000 0.561 24 c N 1.330 119.985 118.600 0.092 0.000 2.994 24 c HA 0.750 5.317 4.570 -0.005 0.000 0.304 24 c C -1.185 172.992 174.090 0.145 0.000 1.273 24 c CA -1.057 55.327 56.329 0.091 0.000 1.537 24 c CB 0.654 43.181 42.510 0.028 0.000 2.001 24 c HN 0.935 nan 8.230 nan 0.000 0.471 25 Y N -0.732 119.626 120.300 0.095 0.000 2.477 25 Y HA 0.762 5.308 4.550 -0.005 0.000 0.347 25 Y C -0.734 175.263 175.900 0.162 0.000 0.981 25 Y CA -0.875 57.293 58.100 0.113 0.000 1.033 25 Y CB 0.858 39.373 38.460 0.092 0.000 1.245 25 Y HN 0.858 nan 8.280 nan 0.000 0.455 26 H N 2.462 121.663 119.070 0.219 0.000 2.727 26 H HA 0.600 5.152 4.556 -0.006 0.000 0.330 26 H C -1.617 173.872 175.328 0.269 0.000 0.986 26 H CA -0.906 55.230 56.048 0.147 0.000 1.251 26 H CB 1.082 30.894 29.762 0.083 0.000 1.493 26 H HN 0.778 nan 8.280 nan 0.000 0.515 27 K N 3.767 124.391 120.400 0.374 0.000 2.203 27 K HA 0.365 4.682 4.320 -0.005 0.000 0.251 27 K C -0.959 175.845 176.600 0.339 0.000 0.944 27 K CA -1.003 55.526 56.287 0.405 0.000 0.829 27 K CB 2.302 35.083 32.500 0.468 0.000 1.125 27 K HN 0.457 nan 8.250 nan 0.000 0.430 28 Q N 2.389 122.405 119.800 0.360 0.000 2.289 28 Q HA 0.400 4.737 4.340 -0.005 0.000 0.270 28 Q C -1.781 174.420 176.000 0.335 0.000 1.038 28 Q CA -0.651 55.269 55.803 0.195 0.000 0.812 28 Q CB 1.457 30.310 28.738 0.190 0.000 1.300 28 Q HN 0.880 nan 8.270 nan 0.000 0.427 29 W N 1.942 123.268 121.300 0.043 0.000 3.689 29 W HA 0.801 5.459 4.660 -0.003 0.000 0.381 29 W C -1.036 175.486 176.519 0.006 0.000 1.098 29 W CA -0.462 56.898 57.345 0.026 0.000 1.068 29 W CB 0.396 29.868 29.460 0.020 0.000 1.581 29 W HN 0.672 nan 8.180 nan 0.000 0.618 30 S N 0.632 116.406 115.700 0.124 0.000 2.645 30 S HA 0.573 5.039 4.470 -0.005 0.000 0.268 30 S C -1.577 173.111 174.600 0.146 0.000 1.110 30 S CA -0.168 57.994 58.200 -0.062 0.000 0.823 30 S CB 1.708 64.885 63.200 -0.038 0.000 1.091 30 S HN 1.488 nan 8.310 nan 0.000 0.466 31 D N -0.335 120.085 120.400 0.034 0.000 2.896 31 D HA 0.131 4.768 4.640 -0.005 0.000 0.326 31 D C 0.632 176.841 176.300 -0.152 0.000 1.348 31 D CA -0.209 53.816 54.000 0.041 0.000 0.746 31 D CB -0.986 39.829 40.800 0.026 0.000 1.307 31 D HN 1.132 nan 8.370 nan 0.000 0.447 32 F N 0.475 120.473 119.950 0.081 0.000 2.225 32 F HA -0.013 4.511 4.527 -0.006 0.000 0.302 32 F C 1.760 177.583 175.800 0.039 0.000 1.068 32 F CA 1.596 59.627 58.000 0.052 0.000 1.327 32 F CB -0.406 38.621 39.000 0.044 0.000 1.043 32 F HN 0.223 nan 8.300 nan 0.000 0.506 33 R N -0.231 119.968 120.500 -0.501 0.000 2.276 33 R HA 0.546 4.883 4.340 -0.005 0.000 0.195 33 R C 1.049 177.233 176.300 -0.193 0.000 0.908 33 R CA 0.371 56.296 56.100 -0.291 0.000 1.083 33 R CB 0.681 30.773 30.300 -0.346 0.000 1.182 33 R HN 0.482 nan 8.270 nan 0.000 0.608 34 G N -0.719 107.955 108.800 -0.211 0.000 2.564 34 G HA2 0.043 4.000 3.960 -0.005 0.000 0.139 34 G HA3 0.043 4.000 3.960 -0.005 0.000 0.139 34 G C -1.141 173.639 174.900 -0.201 0.000 1.147 34 G CA -0.585 44.420 45.100 -0.158 0.000 1.031 34 G HN -0.032 nan 8.290 nan 0.000 0.482 35 T N 0.945 115.367 114.554 -0.219 0.000 2.940 35 T HA 0.736 5.082 4.350 -0.005 0.000 0.288 35 T C -0.617 173.842 174.700 -0.401 0.000 1.033 35 T CA -0.291 61.655 62.100 -0.258 0.000 1.033 35 T CB 1.252 70.013 68.868 -0.177 0.000 1.079 35 T HN 0.486 nan 8.240 nan 0.000 0.496 36 I N 2.309 122.505 120.570 -0.623 0.000 2.865 36 I HA 0.588 4.755 4.170 -0.005 0.000 0.302 36 I C -0.931 174.839 176.117 -0.579 0.000 1.140 36 I CA -1.058 59.820 61.300 -0.704 0.000 1.021 36 I CB 2.005 39.155 38.000 -1.416 0.000 1.233 36 I HN 0.589 nan 8.210 nan 0.000 0.427 37 I N 3.058 123.409 120.570 -0.365 0.000 2.499 37 I HA 0.493 4.660 4.170 -0.005 0.000 0.288 37 I C -0.711 175.319 176.117 -0.145 0.000 1.048 37 I CA 0.099 61.238 61.300 -0.267 0.000 1.062 37 I CB 1.906 39.699 38.000 -0.346 0.000 1.238 37 I HN 0.667 nan 8.210 nan 0.000 0.426 38 E N 5.187 125.395 120.200 0.012 0.000 2.221 38 E HA 0.698 5.045 4.350 -0.005 0.000 0.268 38 E C -1.187 175.388 176.600 -0.041 0.000 0.933 38 E CA -1.002 55.452 56.400 0.090 0.000 0.809 38 E CB 1.301 31.196 29.700 0.325 0.000 1.190 38 E HN 0.518 nan 8.360 nan 0.000 0.406 39 R N 0.652 121.078 120.500 -0.123 0.000 2.534 39 R HA 0.738 5.074 4.340 -0.005 0.000 0.301 39 R C -0.498 175.529 176.300 -0.457 0.000 0.961 39 R CA -0.438 55.474 56.100 -0.313 0.000 0.871 39 R CB 2.127 32.343 30.300 -0.141 0.000 1.170 39 R HN 0.597 nan 8.270 nan 0.000 0.446 40 G N 0.168 108.410 108.800 -0.931 0.000 2.619 40 G HA2 0.347 4.304 3.960 -0.005 0.000 0.305 40 G HA3 0.347 4.304 3.960 -0.005 0.000 0.305 40 G C -1.275 173.436 174.900 -0.315 0.000 1.330 40 G CA -0.489 44.298 45.100 -0.522 0.000 0.789 40 G HN 0.622 nan 8.290 nan 0.000 0.487 41 c N -0.012 118.607 118.600 0.032 0.000 2.388 41 c HA 0.953 5.520 4.570 -0.005 0.000 0.362 41 c C 0.845 175.120 174.090 0.309 0.000 1.266 41 c CA 1.099 57.501 56.329 0.121 0.000 2.028 41 c CB -0.014 42.542 42.510 0.076 0.000 2.440 41 c HN 1.664 nan 8.230 nan 0.000 0.547 42 G N 1.117 110.065 108.800 0.246 0.000 2.333 42 G HA2 0.390 4.346 3.960 -0.005 0.000 0.330 42 G HA3 0.390 4.346 3.960 -0.005 0.000 0.330 42 G C -1.365 173.648 174.900 0.188 0.000 1.465 42 G CA 0.123 45.386 45.100 0.272 0.000 0.996 42 G HN 1.239 nan 8.290 nan 0.000 0.655 43 c N 3.096 121.739 118.600 0.073 0.000 3.127 43 c HA 0.588 5.155 4.570 -0.005 0.000 0.378 43 c C -1.668 172.370 174.090 -0.087 0.000 0.961 43 c CA -0.220 56.108 56.329 -0.001 0.000 1.266 43 c CB -0.503 42.041 42.510 0.055 0.000 1.594 43 c HN 1.368 nan 8.230 nan 0.000 0.571 44 P HA -0.125 nan 4.420 nan 0.000 0.271 44 P C -0.116 177.109 177.300 -0.126 0.000 1.141 44 P CA 1.035 64.002 63.100 -0.222 0.000 0.750 44 P CB 0.410 31.876 31.700 -0.390 0.000 0.733 45 T N 2.502 117.000 114.554 -0.094 0.000 2.737 45 T HA 0.275 4.621 4.350 -0.005 0.000 0.296 45 T C 1.143 175.802 174.700 -0.067 0.000 0.922 45 T CA -0.601 61.462 62.100 -0.062 0.000 1.079 45 T CB 1.043 69.876 68.868 -0.059 0.000 0.892 45 T HN 0.318 nan 8.240 nan 0.000 0.514 46 V N 2.079 121.961 119.914 -0.054 0.000 3.431 46 V HA 0.377 4.494 4.120 -0.005 0.000 0.255 46 V C 0.015 176.073 176.094 -0.059 0.000 1.403 46 V CA 0.076 62.336 62.300 -0.066 0.000 1.101 46 V CB 0.320 32.127 31.823 -0.026 0.000 0.891 46 V HN 0.914 nan 8.190 nan 0.000 0.446 47 K N 0.791 121.165 120.400 -0.043 0.000 3.256 47 K HA -0.028 4.289 4.320 -0.005 0.000 0.639 47 K C -3.222 173.346 176.600 -0.052 0.000 1.162 47 K CA -0.529 55.721 56.287 -0.061 0.000 0.969 47 K CB -1.072 31.378 32.500 -0.084 0.000 1.776 47 K HN -0.038 nan 8.250 nan 0.000 0.379 48 P HA -0.107 nan 4.420 nan 0.000 0.169 48 P C 0.660 177.946 177.300 -0.023 0.000 0.878 48 P CA 2.937 66.021 63.100 -0.027 0.000 0.999 48 P CB -0.600 31.082 31.700 -0.031 0.000 1.234 49 G N 1.969 110.773 108.800 0.007 0.000 2.205 49 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.180 49 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.180 49 G C 0.840 175.784 174.900 0.073 0.000 1.004 49 G CA 0.117 45.236 45.100 0.032 0.000 0.670 49 G HN 0.542 nan 8.290 nan 0.000 0.496 50 I N -0.690 119.909 120.570 0.049 0.000 2.148 50 I HA -0.056 4.110 4.170 -0.005 0.000 0.229 50 I C 1.439 177.633 176.117 0.129 0.000 0.993 50 I CA 2.304 63.636 61.300 0.053 0.000 1.295 50 I CB -0.681 37.352 38.000 0.054 0.000 1.004 50 I HN 0.445 nan 8.210 nan 0.000 0.386 51 K N 1.260 121.743 120.400 0.139 0.000 3.898 51 K HA -0.089 4.228 4.320 -0.005 0.000 0.282 51 K C -0.773 175.931 176.600 0.174 0.000 1.014 51 K CA 0.578 56.965 56.287 0.166 0.000 0.848 51 K CB -2.296 30.282 32.500 0.131 0.000 1.469 51 K HN 0.577 nan 8.250 nan 0.000 0.446 52 L N -1.377 119.920 121.223 0.123 0.000 2.422 52 L HA 0.871 5.208 4.340 -0.005 0.000 0.264 52 L C -1.040 175.896 176.870 0.110 0.000 0.984 52 L CA -0.873 54.051 54.840 0.139 0.000 0.819 52 L CB 2.423 44.601 42.059 0.198 0.000 1.330 52 L HN 0.300 nan 8.230 nan 0.000 0.410 53 S N 2.868 118.657 115.700 0.150 0.000 2.572 53 S HA 0.813 5.280 4.470 -0.005 0.000 0.274 53 S C -1.326 173.379 174.600 0.175 0.000 1.150 53 S CA -0.358 57.915 58.200 0.122 0.000 0.944 53 S CB 0.781 64.022 63.200 0.068 0.000 1.071 53 S HN 0.933 nan 8.310 nan 0.000 0.479 54 c N 4.215 122.889 118.600 0.123 0.000 2.345 54 c HA 0.808 5.375 4.570 -0.005 0.000 0.323 54 c C 0.228 174.373 174.090 0.092 0.000 1.276 54 c CA -0.975 55.432 56.329 0.129 0.000 1.543 54 c CB -0.786 41.789 42.510 0.110 0.000 2.211 54 c HN 0.996 nan 8.230 nan 0.000 0.493 55 c N 1.161 119.810 118.600 0.082 0.000 2.634 55 c HA 0.704 5.271 4.570 -0.005 0.000 0.313 55 c C 0.236 174.359 174.090 0.055 0.000 1.198 55 c CA -0.830 55.533 56.329 0.057 0.000 1.605 55 c CB 0.641 43.185 42.510 0.058 0.000 2.196 55 c HN 0.911 nan 8.230 nan 0.000 0.486 56 E N 2.126 122.350 120.200 0.041 0.000 3.465 56 E HA 0.310 4.657 4.350 -0.005 0.000 0.282 56 E C 0.498 177.110 176.600 0.020 0.000 1.119 56 E CA 0.655 57.072 56.400 0.029 0.000 1.177 56 E CB -1.259 28.454 29.700 0.022 0.000 1.022 56 E HN 0.944 nan 8.360 nan 0.000 0.446 57 S N -0.819 114.891 115.700 0.017 0.000 2.636 57 S HA 0.298 4.765 4.470 -0.005 0.000 0.266 57 S C -0.904 173.691 174.600 -0.008 0.000 1.147 57 S CA -1.403 56.800 58.200 0.005 0.000 0.815 57 S CB 0.667 63.873 63.200 0.010 0.000 1.119 57 S HN 0.043 nan 8.310 nan 0.000 0.470 58 E N 1.154 121.339 120.200 -0.026 0.000 2.606 58 E HA 0.315 4.662 4.350 -0.005 0.000 0.248 58 E C 1.535 178.078 176.600 -0.095 0.000 1.005 58 E CA 1.282 57.644 56.400 -0.064 0.000 0.946 58 E CB -0.519 29.147 29.700 -0.058 0.000 0.928 58 E HN 1.843 nan 8.360 nan 0.000 0.494 59 V N 2.840 122.637 119.914 -0.194 0.000 2.070 59 V HA -0.452 3.665 4.120 -0.005 0.000 0.100 59 V C 2.140 178.276 176.094 0.070 0.000 0.533 59 V CA 2.694 64.820 62.300 -0.289 0.000 1.406 59 V CB -3.058 nan 31.823 nan 0.000 1.610 59 V HN 0.955 nan 8.190 nan 0.000 0.921 60 c N 0.958 119.598 118.600 0.068 0.000 2.372 60 c HA -0.374 4.193 4.570 -0.005 0.000 0.263 60 c C 2.253 176.434 174.090 0.153 0.000 1.086 60 c CA 2.864 59.250 56.329 0.095 0.000 1.864 60 c CB -1.303 41.242 42.510 0.059 0.000 2.180 60 c HN 2.065 nan 8.230 nan 0.000 0.442 61 N N 1.758 120.590 118.700 0.220 0.000 2.236 61 N HA 0.180 4.917 4.740 -0.005 0.000 0.196 61 N C -0.145 175.528 175.510 0.271 0.000 1.114 61 N CA 0.275 53.464 53.050 0.232 0.000 0.859 61 N CB -0.525 38.055 38.487 0.156 0.000 0.982 61 N HN 0.896 nan 8.380 nan 0.000 0.493 62 N N 0.000 118.868 118.700 0.279 0.000 0.000 62 N HA 0.000 4.737 4.740 -0.005 0.000 0.000 62 N CA 0.000 53.110 53.050 0.100 0.000 0.000 62 N CB 0.000 38.442 38.487 -0.076 0.000 0.000 62 N HN 0.000 nan 8.380 nan 0.000 0.000