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 6ebx_1_A DATA FIRST_RESID 1 DATA SEQUENCE RIcFNHQSSQ 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 0.000 176.279 176.300 -0.035 0.000 0.893 1 R CA 0.000 56.086 56.100 -0.024 0.000 0.921 1 R CB 0.000 30.294 30.300 -0.011 0.000 0.687 2 I N 3.642 124.174 120.570 -0.064 0.000 2.433 2 I HA 0.575 4.745 4.170 -0.000 0.000 0.292 2 I C -0.573 175.457 176.117 -0.146 0.000 1.001 2 I CA -0.350 60.892 61.300 -0.095 0.000 1.119 2 I CB 2.061 39.993 38.000 -0.113 0.000 1.289 2 I HN 0.617 nan 8.210 nan 0.000 0.438 3 c N 4.915 123.438 118.600 -0.129 0.000 2.707 3 c HA 0.563 5.133 4.570 -0.000 0.000 0.313 3 c C -0.102 173.912 174.090 -0.127 0.000 1.209 3 c CA -0.832 55.411 56.329 -0.143 0.000 1.635 3 c CB 1.314 43.793 42.510 -0.053 0.000 2.206 3 c HN 0.445 nan 8.230 nan 0.000 0.485 4 F N 3.053 123.011 119.950 0.014 0.000 2.496 4 F HA 0.232 4.755 4.527 -0.006 0.000 0.344 4 F C 1.532 177.325 175.800 -0.011 0.000 1.155 4 F CA 0.452 58.496 58.000 0.073 0.000 1.302 4 F CB 0.673 39.767 39.000 0.157 0.000 1.159 4 F HN 0.738 nan 8.300 nan 0.000 0.595 5 N N -0.056 118.807 118.700 0.272 0.000 2.116 5 N HA -0.012 4.728 4.740 -0.000 0.000 0.230 5 N C -0.531 175.012 175.510 0.054 0.000 1.326 5 N CA -0.361 52.728 53.050 0.066 0.000 0.867 5 N CB -0.940 37.576 38.487 0.049 0.000 1.174 5 N HN 0.737 nan 8.380 nan 0.000 0.506 6 H N -0.379 118.696 119.070 0.009 0.000 2.615 6 H HA 0.433 4.991 4.556 0.004 0.000 0.363 6 H C -0.372 174.907 175.328 -0.081 0.000 1.148 6 H CA -0.481 55.545 56.048 -0.037 0.000 1.401 6 H CB 0.707 30.434 29.762 -0.058 0.000 1.461 6 H HN -0.026 nan 8.280 nan 0.000 0.588 7 Q N 1.919 121.672 119.800 -0.078 0.000 2.230 7 Q HA 0.226 4.566 4.340 -0.000 0.000 0.248 7 Q C 0.419 176.318 176.000 -0.169 0.000 0.915 7 Q CA -0.276 55.428 55.803 -0.165 0.000 0.900 7 Q CB 1.724 30.404 28.738 -0.097 0.000 1.229 7 Q HN 0.975 nan 8.270 nan 0.000 0.439 8 S N 0.801 116.352 115.700 -0.248 0.000 4.136 8 S HA -0.302 4.168 4.470 -0.000 0.000 0.539 8 S C 0.768 175.301 174.600 -0.113 0.000 1.754 8 S CA 1.701 59.777 58.200 -0.208 0.000 4.093 8 S CB -1.133 61.950 63.200 -0.194 0.000 1.066 8 S HN 0.755 nan 8.310 nan 0.000 0.491 9 S N 2.255 117.916 115.700 -0.065 0.000 2.574 9 S HA 0.223 4.693 4.470 -0.000 0.000 0.242 9 S C 0.162 174.764 174.600 0.002 0.000 0.982 9 S CA -0.309 57.878 58.200 -0.023 0.000 0.977 9 S CB 0.231 63.405 63.200 -0.043 0.000 0.814 9 S HN 0.350 nan 8.310 nan 0.000 0.464 10 Q N 2.121 121.942 119.800 0.035 0.000 2.535 10 Q HA 0.305 4.645 4.340 -0.000 0.000 0.228 10 Q C -2.481 173.510 176.000 -0.014 0.000 1.062 10 Q CA -2.149 53.667 55.803 0.021 0.000 0.967 10 Q CB -0.831 27.928 28.738 0.035 0.000 1.273 10 Q HN 0.082 nan 8.270 nan 0.000 0.554 11 P HA -0.056 nan 4.420 nan 0.000 0.264 11 P C -0.615 176.481 177.300 -0.340 0.000 1.183 11 P CA 0.330 63.335 63.100 -0.158 0.000 0.763 11 P CB 0.355 32.002 31.700 -0.090 0.000 0.807 12 Q N 1.366 120.838 119.800 -0.546 0.000 2.300 12 Q HA 0.244 4.584 4.340 -0.000 0.000 0.280 12 Q C 0.461 176.296 176.000 -0.275 0.000 1.033 12 Q CA 0.589 55.869 55.803 -0.871 0.000 0.903 12 Q CB 0.129 28.492 28.738 -0.625 0.000 1.195 12 Q HN 0.524 nan 8.270 nan 0.000 0.386 13 T N -1.243 113.270 114.554 -0.069 0.000 2.896 13 T HA 0.704 5.054 4.350 -0.000 0.000 0.297 13 T C -0.276 174.592 174.700 0.281 0.000 1.108 13 T CA -0.852 61.318 62.100 0.118 0.000 1.004 13 T CB 2.056 70.977 68.868 0.088 0.000 1.159 13 T HN 0.620 nan 8.240 nan 0.000 0.499 14 T N -1.007 113.638 114.554 0.151 0.000 2.887 14 T HA 0.835 5.185 4.350 -0.000 0.000 0.292 14 T C -1.177 173.551 174.700 0.047 0.000 1.087 14 T CA -0.914 61.242 62.100 0.093 0.000 1.009 14 T CB 2.141 70.992 68.868 -0.027 0.000 1.203 14 T HN 0.844 nan 8.240 nan 0.000 0.518 15 K N 0.438 120.847 120.400 0.016 0.000 2.427 15 K HA 0.597 4.917 4.320 -0.000 0.000 0.252 15 K C -1.022 175.573 176.600 -0.009 0.000 0.931 15 K CA -0.368 55.926 56.287 0.012 0.000 0.793 15 K CB 1.988 34.503 32.500 0.025 0.000 1.211 15 K HN 0.770 nan 8.250 nan 0.000 0.426 16 T N 3.476 118.027 114.554 -0.004 0.000 2.729 16 T HA 0.261 4.611 4.350 -0.000 0.000 0.296 16 T C -0.073 174.628 174.700 0.002 0.000 0.928 16 T CA -0.422 61.673 62.100 -0.009 0.000 1.045 16 T CB -0.246 68.617 68.868 -0.008 0.000 0.902 16 T HN 0.602 nan 8.240 nan 0.000 0.500 17 c N 2.953 121.553 118.600 0.001 0.000 2.580 17 c HA 0.378 4.947 4.570 -0.000 0.000 0.371 17 c C 1.528 175.624 174.090 0.012 0.000 1.308 17 c CA -0.806 55.530 56.329 0.013 0.000 2.428 17 c CB 0.111 42.631 42.510 0.017 0.000 2.529 17 c HN 0.879 nan 8.230 nan 0.000 0.657 18 S N 2.173 117.884 115.700 0.017 0.000 2.576 18 S HA 0.148 4.618 4.470 -0.000 0.000 0.272 18 S C -2.308 172.299 174.600 0.010 0.000 1.352 18 S CA -0.247 57.962 58.200 0.014 0.000 1.021 18 S CB -0.282 62.927 63.200 0.016 0.000 0.887 18 S HN 0.595 nan 8.310 nan 0.000 0.542 19 P HA 0.194 nan 4.420 nan 0.000 0.264 19 P C 0.897 178.200 177.300 0.006 0.000 1.193 19 P CA 0.877 63.980 63.100 0.005 0.000 0.763 19 P CB 0.088 31.791 31.700 0.004 0.000 0.810 20 G N 1.562 110.365 108.800 0.005 0.000 2.184 20 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.264 20 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.264 20 G C 0.233 175.139 174.900 0.010 0.000 0.975 20 G CA 0.323 45.427 45.100 0.007 0.000 0.642 20 G HN 0.658 nan 8.290 nan 0.000 0.536 21 E N 0.967 121.175 120.200 0.013 0.000 2.289 21 E HA 0.631 4.981 4.350 -0.000 0.000 0.278 21 E C 1.084 177.695 176.600 0.019 0.000 1.032 21 E CA 0.221 56.633 56.400 0.020 0.000 0.854 21 E CB 0.899 30.616 29.700 0.028 0.000 1.046 21 E HN 0.468 nan 8.360 nan 0.000 0.409 22 S N 1.845 117.558 115.700 0.022 0.000 2.666 22 S HA 0.228 4.698 4.470 -0.000 0.000 0.239 22 S C 0.404 175.020 174.600 0.027 0.000 1.031 22 S CA -0.471 57.740 58.200 0.018 0.000 1.015 22 S CB 0.353 63.561 63.200 0.013 0.000 0.981 22 S HN 0.284 nan 8.310 nan 0.000 0.547 23 S N 0.317 116.043 115.700 0.042 0.000 2.638 23 S HA 0.753 5.222 4.470 -0.000 0.000 0.298 23 S C -0.516 174.135 174.600 0.086 0.000 1.111 23 S CA -0.425 57.812 58.200 0.063 0.000 1.027 23 S CB 0.979 64.225 63.200 0.076 0.000 1.064 23 S HN 0.525 nan 8.310 nan 0.000 0.525 24 c N 2.643 121.301 118.600 0.097 0.000 2.779 24 c HA 0.837 5.407 4.570 -0.000 0.000 0.314 24 c C -1.087 173.119 174.090 0.194 0.000 1.231 24 c CA -0.838 55.554 56.329 0.105 0.000 1.652 24 c CB 0.570 43.104 42.510 0.040 0.000 2.198 24 c HN 0.932 nan 8.230 nan 0.000 0.483 25 Y N -0.622 119.727 120.300 0.081 0.000 2.609 25 Y HA 0.743 5.294 4.550 0.002 0.000 0.342 25 Y C -0.727 175.263 175.900 0.150 0.000 1.058 25 Y CA -0.933 57.229 58.100 0.103 0.000 1.055 25 Y CB 1.078 39.584 38.460 0.077 0.000 1.292 25 Y HN 0.763 nan 8.280 nan 0.000 0.476 26 H N 2.598 121.784 119.070 0.193 0.000 2.823 26 H HA 0.411 4.966 4.556 -0.001 0.000 0.332 26 H C -1.809 173.663 175.328 0.240 0.000 0.980 26 H CA -0.797 55.306 56.048 0.091 0.000 1.286 26 H CB 1.861 31.646 29.762 0.039 0.000 1.541 26 H HN 0.919 nan 8.280 nan 0.000 0.521 27 K N 4.380 124.896 120.400 0.192 0.000 2.292 27 K HA 0.306 4.626 4.320 -0.000 0.000 0.257 27 K C -1.192 175.529 176.600 0.203 0.000 0.940 27 K CA -0.636 55.839 56.287 0.312 0.000 0.811 27 K CB 1.741 34.510 32.500 0.448 0.000 1.120 27 K HN 0.680 nan 8.250 nan 0.000 0.428 28 Q N 4.400 124.361 119.800 0.269 0.000 2.347 28 Q HA 0.505 4.845 4.340 -0.000 0.000 0.271 28 Q C -1.838 174.351 176.000 0.315 0.000 1.064 28 Q CA -0.762 55.114 55.803 0.122 0.000 0.800 28 Q CB 1.317 30.104 28.738 0.081 0.000 1.304 28 Q HN 0.733 nan 8.270 nan 0.000 0.438 29 W N 0.906 122.181 121.300 -0.042 0.000 2.962 29 W HA 0.795 5.455 4.660 0.001 0.000 0.405 29 W C -1.752 174.712 176.519 -0.091 0.000 1.121 29 W CA -0.826 56.488 57.345 -0.051 0.000 1.164 29 W CB 0.608 30.040 29.460 -0.047 0.000 1.489 29 W HN 0.438 nan 8.180 nan 0.000 0.599 30 S N 0.457 116.206 115.700 0.082 0.000 2.548 30 S HA 0.608 5.078 4.470 -0.000 0.000 0.286 30 S C -1.635 172.823 174.600 -0.237 0.000 1.098 30 S CA -0.654 57.427 58.200 -0.199 0.000 0.930 30 S CB 2.147 65.237 63.200 -0.184 0.000 1.070 30 S HN 0.450 nan 8.310 nan 0.000 0.480 31 D N -0.325 119.788 120.400 -0.480 0.000 2.585 31 D HA 0.504 5.144 4.640 -0.000 0.000 0.254 31 D C -0.972 174.697 176.300 -1.051 0.000 1.067 31 D CA -0.663 53.015 54.000 -0.536 0.000 1.090 31 D CB 0.565 41.243 40.800 -0.203 0.000 1.408 31 D HN 0.395 nan 8.370 nan 0.000 0.554 32 F N 0.823 120.796 119.950 0.038 0.000 2.871 32 F HA 0.368 4.895 4.527 0.001 0.000 0.317 32 F C 1.355 177.158 175.800 0.005 0.000 1.193 32 F CA 0.043 58.054 58.000 0.019 0.000 1.311 32 F CB -0.113 38.902 39.000 0.024 0.000 1.380 32 F HN 0.063 nan 8.300 nan 0.000 0.557 33 R N -0.873 119.581 120.500 -0.077 0.000 2.635 33 R HA 0.428 4.768 4.340 -0.000 0.000 0.241 33 R C 0.943 177.182 176.300 -0.102 0.000 0.941 33 R CA 0.260 56.324 56.100 -0.059 0.000 1.014 33 R CB 1.047 31.304 30.300 -0.072 0.000 1.517 33 R HN 0.521 nan 8.270 nan 0.000 0.594 34 G N 0.276 108.968 108.800 -0.180 0.000 2.295 34 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.195 34 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.195 34 G C -0.849 173.906 174.900 -0.241 0.000 1.269 34 G CA -0.701 44.299 45.100 -0.167 0.000 1.170 34 G HN -0.020 nan 8.290 nan 0.000 0.511 35 T N 2.043 116.476 114.554 -0.201 0.000 2.814 35 T HA 0.534 4.883 4.350 -0.000 0.000 0.297 35 T C 0.305 174.796 174.700 -0.348 0.000 0.956 35 T CA 0.143 62.096 62.100 -0.244 0.000 1.123 35 T CB 0.495 69.270 68.868 -0.155 0.000 0.902 35 T HN 0.509 nan 8.240 nan 0.000 0.528 36 I N 4.467 124.695 120.570 -0.569 0.000 2.404 36 I HA 0.506 4.676 4.170 -0.000 0.000 0.293 36 I C 0.017 175.625 176.117 -0.850 0.000 0.992 36 I CA -0.933 59.886 61.300 -0.802 0.000 1.149 36 I CB 1.435 38.643 38.000 -1.320 0.000 1.315 36 I HN 0.573 nan 8.210 nan 0.000 0.446 37 I N 4.659 124.848 120.570 -0.635 0.000 2.498 37 I HA 0.356 4.526 4.170 -0.000 0.000 0.290 37 I C -0.138 175.716 176.117 -0.438 0.000 1.032 37 I CA -0.538 60.432 61.300 -0.549 0.000 1.073 37 I CB 2.624 40.319 38.000 -0.510 0.000 1.251 37 I HN 0.590 nan 8.210 nan 0.000 0.426 38 E N 6.824 126.867 120.200 -0.262 0.000 2.199 38 E HA 0.616 4.966 4.350 -0.000 0.000 0.269 38 E C -1.222 175.245 176.600 -0.221 0.000 0.899 38 E CA -0.728 55.628 56.400 -0.074 0.000 0.772 38 E CB 1.785 31.651 29.700 0.276 0.000 1.155 38 E HN 0.525 nan 8.360 nan 0.000 0.408 39 R N 1.935 122.228 120.500 -0.345 0.000 2.795 39 R HA 0.770 5.109 4.340 -0.000 0.000 0.275 39 R C -0.538 175.362 176.300 -0.666 0.000 0.981 39 R CA -0.713 55.039 56.100 -0.580 0.000 0.917 39 R CB 2.354 32.427 30.300 -0.378 0.000 1.202 39 R HN 0.720 nan 8.270 nan 0.000 0.469 40 G N 0.320 108.557 108.800 -0.938 0.000 2.325 40 G HA2 0.217 4.177 3.960 -0.000 0.000 0.295 40 G HA3 0.217 4.177 3.960 -0.000 0.000 0.295 40 G C -1.303 173.511 174.900 -0.144 0.000 1.274 40 G CA -0.696 44.166 45.100 -0.396 0.000 0.857 40 G HN 0.620 nan 8.290 nan 0.000 0.499 41 c N 0.547 119.211 118.600 0.106 0.000 2.539 41 c HA 0.856 5.426 4.570 -0.000 0.000 0.392 41 c C 1.316 175.588 174.090 0.302 0.000 1.269 41 c CA 1.395 57.821 56.329 0.161 0.000 2.250 41 c CB -0.100 42.470 42.510 0.100 0.000 2.584 41 c HN 2.326 nan 8.230 nan 0.000 0.589 42 G N 0.705 109.637 108.800 0.221 0.000 2.627 42 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.214 42 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.214 42 G C -0.730 174.272 174.900 0.170 0.000 1.331 42 G CA -0.057 45.136 45.100 0.155 0.000 0.891 42 G HN 1.382 nan 8.290 nan 0.000 0.539 43 c N 2.821 121.429 118.600 0.014 0.000 3.296 43 c HA 0.627 5.197 4.570 -0.000 0.000 0.317 43 c C -1.665 172.345 174.090 -0.133 0.000 1.040 43 c CA -0.475 55.834 56.329 -0.033 0.000 1.352 43 c CB -0.408 42.116 42.510 0.025 0.000 1.797 43 c HN 0.886 nan 8.230 nan 0.000 0.552 44 P HA 0.315 nan 4.420 nan 0.000 0.274 44 P C -0.220 176.979 177.300 -0.168 0.000 1.246 44 P CA 0.301 63.242 63.100 -0.267 0.000 0.795 44 P CB 0.812 32.240 31.700 -0.453 0.000 1.006 45 T N 0.500 114.978 114.554 -0.126 0.000 2.889 45 T HA 0.408 4.758 4.350 -0.000 0.000 0.291 45 T C 0.271 174.912 174.700 -0.098 0.000 0.995 45 T CA -0.407 61.640 62.100 -0.088 0.000 1.092 45 T CB 0.718 69.547 68.868 -0.065 0.000 0.954 45 T HN 0.395 nan 8.240 nan 0.000 0.506 46 V N 0.517 120.385 119.914 -0.076 0.000 2.960 46 V HA 0.659 4.779 4.120 -0.000 0.000 0.315 46 V C -0.303 175.751 176.094 -0.068 0.000 1.087 46 V CA -1.455 60.796 62.300 -0.082 0.000 0.982 46 V CB 1.553 33.341 31.823 -0.058 0.000 1.039 46 V HN 0.749 nan 8.190 nan 0.000 0.437 47 K N 1.786 122.134 120.400 -0.087 0.000 2.258 47 K HA 0.385 4.705 4.320 -0.000 0.000 0.264 47 K C -2.560 174.012 176.600 -0.046 0.000 1.007 47 K CA -1.309 54.936 56.287 -0.070 0.000 0.941 47 K CB -0.045 32.401 32.500 -0.091 0.000 0.966 47 K HN 0.500 nan 8.250 nan 0.000 0.480 48 P HA -0.065 nan 4.420 nan 0.000 0.265 48 P C 0.633 177.930 177.300 -0.004 0.000 1.193 48 P CA 0.899 63.992 63.100 -0.012 0.000 0.765 48 P CB 0.517 32.212 31.700 -0.009 0.000 0.823 49 G N 2.469 111.277 108.800 0.013 0.000 2.254 49 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.225 49 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.225 49 G C 0.129 175.061 174.900 0.052 0.000 1.003 49 G CA -0.526 44.592 45.100 0.030 0.000 0.622 49 G HN 0.456 nan 8.290 nan 0.000 0.507 50 I N 1.893 122.485 120.570 0.037 0.000 2.441 50 I HA 0.279 4.449 4.170 -0.000 0.000 0.287 50 I C 0.748 176.925 176.117 0.100 0.000 1.049 50 I CA -0.280 61.068 61.300 0.080 0.000 1.381 50 I CB 1.087 39.093 38.000 0.010 0.000 1.409 50 I HN 0.095 nan 8.210 nan 0.000 0.523 51 K N 6.303 126.791 120.400 0.147 0.000 2.297 51 K HA 0.459 4.779 4.320 -0.000 0.000 0.286 51 K C -0.663 176.037 176.600 0.167 0.000 1.053 51 K CA -0.355 56.014 56.287 0.136 0.000 0.940 51 K CB 1.344 33.925 32.500 0.136 0.000 1.019 51 K HN 0.403 nan 8.250 nan 0.000 0.475 52 L N 2.538 123.841 121.223 0.133 0.000 2.410 52 L HA 0.392 4.731 4.340 -0.000 0.000 0.270 52 L C -0.872 176.080 176.870 0.136 0.000 0.983 52 L CA -0.332 54.600 54.840 0.154 0.000 0.822 52 L CB 2.034 44.149 42.059 0.093 0.000 1.285 52 L HN 0.808 nan 8.230 nan 0.000 0.409 53 S N 3.018 118.827 115.700 0.180 0.000 2.542 53 S HA 0.765 5.235 4.470 -0.000 0.000 0.293 53 S C -0.955 173.741 174.600 0.160 0.000 1.089 53 S CA -0.636 57.636 58.200 0.120 0.000 0.961 53 S CB 1.933 65.165 63.200 0.054 0.000 1.062 53 S HN 0.634 nan 8.310 nan 0.000 0.483 54 c N 2.008 120.676 118.600 0.112 0.000 2.609 54 c HA 0.901 5.471 4.570 -0.000 0.000 0.313 54 c C 0.045 174.183 174.090 0.081 0.000 1.175 54 c CA -0.772 55.631 56.329 0.123 0.000 1.434 54 c CB 0.204 42.776 42.510 0.102 0.000 2.005 54 c HN 1.258 nan 8.230 nan 0.000 0.471 55 c N 1.414 120.062 118.600 0.080 0.000 2.994 55 c HA 0.825 5.395 4.570 -0.000 0.000 0.304 55 c C -0.428 173.688 174.090 0.042 0.000 1.273 55 c CA -0.455 55.905 56.329 0.051 0.000 1.537 55 c CB 1.728 44.265 42.510 0.046 0.000 2.001 55 c HN 0.791 nan 8.230 nan 0.000 0.471 56 E N 1.619 121.836 120.200 0.027 0.000 3.388 56 E HA 0.343 4.693 4.350 -0.000 0.000 0.214 56 E C 0.050 176.655 176.600 0.009 0.000 1.040 56 E CA 0.203 56.614 56.400 0.019 0.000 1.327 56 E CB 0.576 30.287 29.700 0.018 0.000 1.243 56 E HN 0.921 nan 8.360 nan 0.000 0.444 57 S N -1.046 114.656 115.700 0.003 0.000 2.638 57 S HA 0.456 4.926 4.470 -0.000 0.000 0.274 57 S C -0.299 174.284 174.600 -0.028 0.000 1.157 57 S CA -1.013 57.181 58.200 -0.009 0.000 0.826 57 S CB 1.857 65.054 63.200 -0.005 0.000 1.139 57 S HN -0.130 nan 8.310 nan 0.000 0.474 58 E N 1.804 121.978 120.200 -0.043 0.000 2.415 58 E HA 0.183 4.533 4.350 -0.000 0.000 0.263 58 E C 0.815 177.340 176.600 -0.125 0.000 0.995 58 E CA 0.707 57.058 56.400 -0.082 0.000 0.915 58 E CB 0.701 30.355 29.700 -0.077 0.000 0.951 58 E HN 1.598 nan 8.360 nan 0.000 0.449 59 V N 0.987 120.762 119.914 -0.232 0.000 5.482 59 V HA -0.316 3.804 4.120 -0.000 0.000 0.262 59 V C 0.938 176.933 176.094 -0.166 0.000 0.664 59 V CA 1.290 63.311 62.300 -0.466 0.000 0.609 59 V CB -3.008 28.316 31.823 -0.832 0.000 0.306 59 V HN 0.809 nan 8.190 nan 0.000 0.731 60 c N -0.613 117.970 118.600 -0.028 0.000 2.618 60 c HA 0.311 4.881 4.570 -0.000 0.000 0.264 60 c C 1.551 175.724 174.090 0.139 0.000 1.334 60 c CA 0.305 56.674 56.329 0.066 0.000 1.731 60 c CB -1.338 41.191 42.510 0.031 0.000 1.852 60 c HN 1.026 nan 8.230 nan 0.000 0.566 61 N N 1.767 120.595 118.700 0.213 0.000 2.575 61 N HA 0.085 4.825 4.740 -0.000 0.000 0.275 61 N C -0.520 175.200 175.510 0.350 0.000 1.202 61 N CA 0.011 53.203 53.050 0.236 0.000 0.945 61 N CB -0.808 37.773 38.487 0.157 0.000 1.247 61 N HN 0.644 nan 8.380 nan 0.000 0.510 62 N N 0.000 118.892 118.700 0.320 0.000 0.000 62 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 62 N CA 0.000 53.109 53.050 0.098 0.000 0.000 62 N CB 0.000 38.457 38.487 -0.050 0.000 0.000 62 N HN 0.000 nan 8.380 nan 0.000 0.000