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 1jza_1_A DATA FIRST_RESID 1 DATA SEQUENCE KEGYLVNKST GcKYGcLKLG ENEGcDKEcK AKNQGGSYGY cYAFAcWcEG DATA SEQUENCE LPESTPTYPL PNKScS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.553 176.600 -0.078 0.000 0.988 1 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 1 K CB 0.000 32.470 32.500 -0.050 0.000 1.064 2 E N -0.222 119.907 120.200 -0.119 0.000 2.446 2 E HA 0.805 5.154 4.350 -0.003 0.000 0.276 2 E C -0.384 175.839 176.600 -0.629 0.000 0.969 2 E CA -1.105 55.115 56.400 -0.301 0.000 0.800 2 E CB 2.347 32.014 29.700 -0.056 0.000 1.341 2 E HN 1.022 nan 8.360 nan 0.000 0.460 3 G N -0.268 107.668 108.800 -1.439 0.000 2.343 3 G HA2 0.172 4.130 3.960 -0.003 0.000 0.289 3 G HA3 0.172 4.130 3.960 -0.003 0.000 0.289 3 G C -1.966 172.015 174.900 -1.532 0.000 1.295 3 G CA -1.052 42.983 45.100 -1.775 0.000 0.869 3 G HN 0.329 nan 8.290 nan 0.000 0.522 4 Y N 0.340 120.261 120.300 -0.631 0.000 2.319 4 Y HA 0.544 5.092 4.550 -0.003 0.000 0.328 4 Y C 1.377 177.169 175.900 -0.182 0.000 1.133 4 Y CA -0.398 57.562 58.100 -0.234 0.000 1.265 4 Y CB 0.975 39.455 38.460 0.032 0.000 1.218 4 Y HN 0.381 nan 8.280 nan 0.000 0.508 5 L N 3.624 124.831 121.223 -0.027 0.000 2.456 5 L HA 0.287 4.625 4.340 -0.003 0.000 0.272 5 L C -0.149 176.788 176.870 0.111 0.000 1.189 5 L CA -0.305 54.449 54.840 -0.142 0.000 0.846 5 L CB 0.638 42.359 42.059 -0.564 0.000 1.111 5 L HN 0.413 nan 8.230 nan 0.000 0.475 6 V N 4.609 124.634 119.914 0.185 0.000 2.656 6 V HA 0.299 4.417 4.120 -0.003 0.000 0.307 6 V C -0.226 176.091 176.094 0.373 0.000 1.051 6 V CA -0.784 61.707 62.300 0.319 0.000 0.893 6 V CB 1.994 33.978 31.823 0.269 0.000 0.999 6 V HN 0.825 nan 8.190 nan 0.000 0.426 7 N N 5.172 124.067 118.700 0.324 0.000 2.452 7 N HA 0.150 4.888 4.740 -0.003 0.000 0.266 7 N C 0.895 176.467 175.510 0.104 0.000 1.175 7 N CA 0.022 53.166 53.050 0.158 0.000 0.945 7 N CB 1.180 39.607 38.487 -0.100 0.000 1.063 7 N HN 0.739 nan 8.380 nan 0.000 0.472 8 K N 1.690 122.147 120.400 0.095 0.000 2.281 8 K HA -0.069 4.249 4.320 -0.003 0.000 0.203 8 K C 1.393 178.011 176.600 0.031 0.000 1.046 8 K CA 1.123 57.444 56.287 0.057 0.000 0.938 8 K CB 0.215 32.743 32.500 0.048 0.000 0.737 8 K HN 0.444 nan 8.250 nan 0.000 0.458 9 S N -0.186 115.525 115.700 0.018 0.000 2.456 9 S HA -0.059 4.409 4.470 -0.003 0.000 0.224 9 S C 2.037 176.637 174.600 0.001 0.000 1.035 9 S CA 1.293 59.496 58.200 0.004 0.000 0.940 9 S CB 0.247 63.443 63.200 -0.006 0.000 0.799 9 S HN 0.528 nan 8.310 nan 0.000 0.508 10 T N -2.014 112.540 114.554 -0.000 0.000 3.023 10 T HA 0.407 4.755 4.350 -0.003 0.000 0.249 10 T C 1.585 176.303 174.700 0.030 0.000 1.050 10 T CA 0.998 63.100 62.100 0.003 0.000 1.088 10 T CB 0.093 68.950 68.868 -0.019 0.000 0.946 10 T HN 0.541 nan 8.240 nan 0.000 0.480 11 G N 0.654 109.487 108.800 0.054 0.000 2.157 11 G HA2 -0.234 3.725 3.960 -0.003 0.000 0.248 11 G HA3 -0.234 3.725 3.960 -0.003 0.000 0.248 11 G C 0.202 175.217 174.900 0.191 0.000 0.979 11 G CA -0.090 45.067 45.100 0.095 0.000 0.650 11 G HN 0.785 nan 8.290 nan 0.000 0.529 12 c N 0.676 119.352 118.600 0.127 0.000 2.351 12 c HA 0.688 5.256 4.570 -0.003 0.000 0.359 12 c C 1.079 175.223 174.090 0.090 0.000 1.193 12 c CA -0.859 55.530 56.329 0.100 0.000 2.270 12 c CB 1.303 43.815 42.510 0.002 0.000 2.369 12 c HN 0.504 nan 8.230 nan 0.000 0.553 13 K N 0.285 120.663 120.400 -0.036 0.000 2.138 13 K HA 0.283 4.601 4.320 -0.003 0.000 0.251 13 K C -1.261 175.405 176.600 0.110 0.000 1.015 13 K CA -0.081 56.209 56.287 0.005 0.000 0.917 13 K CB 0.313 32.621 32.500 -0.320 0.000 1.021 13 K HN 0.502 nan 8.250 nan 0.000 0.485 14 Y N 0.179 120.453 120.300 -0.043 0.000 2.350 14 Y HA 0.238 4.787 4.550 -0.003 0.000 0.340 14 Y C 0.943 176.836 175.900 -0.013 0.000 1.006 14 Y CA -0.597 57.494 58.100 -0.015 0.000 1.166 14 Y CB 1.030 39.495 38.460 0.007 0.000 1.168 14 Y HN 0.634 nan 8.280 nan 0.000 0.502 15 G N 1.634 110.501 108.800 0.111 0.000 2.476 15 G HA2 0.489 4.447 3.960 -0.003 0.000 0.269 15 G HA3 0.489 4.447 3.960 -0.003 0.000 0.269 15 G C -1.023 173.950 174.900 0.121 0.000 1.195 15 G CA -0.475 44.679 45.100 0.090 0.000 0.843 15 G HN 0.927 nan 8.290 nan 0.000 0.545 16 c N 1.633 120.324 118.600 0.150 0.000 2.891 16 c HA 0.539 5.107 4.570 -0.003 0.000 0.342 16 c C 0.744 174.973 174.090 0.232 0.000 1.126 16 c CA -0.875 55.544 56.329 0.149 0.000 1.322 16 c CB 0.743 43.323 42.510 0.116 0.000 1.763 16 c HN 0.657 nan 8.230 nan 0.000 0.491 17 L N 1.948 123.292 121.223 0.201 0.000 2.145 17 L HA 0.322 4.660 4.340 -0.003 0.000 0.201 17 L C 1.381 178.377 176.870 0.209 0.000 1.075 17 L CA 1.588 56.591 54.840 0.272 0.000 0.773 17 L CB -0.310 41.843 42.059 0.158 0.000 0.936 17 L HN 0.816 nan 8.230 nan 0.000 0.451 18 K N 1.225 121.694 120.400 0.116 0.000 2.363 18 K HA 0.190 4.508 4.320 -0.003 0.000 0.289 18 K C -0.582 176.035 176.600 0.030 0.000 1.063 18 K CA -0.114 56.215 56.287 0.071 0.000 0.967 18 K CB -0.001 32.536 32.500 0.063 0.000 0.987 18 K HN 0.234 nan 8.250 nan 0.000 0.473 19 L N 3.400 124.608 121.223 -0.024 0.000 2.475 19 L HA 0.328 4.666 4.340 -0.003 0.000 0.253 19 L C 1.377 178.256 176.870 0.015 0.000 1.198 19 L CA 0.327 55.125 54.840 -0.070 0.000 0.814 19 L CB 0.299 42.251 42.059 -0.178 0.000 1.134 19 L HN 1.046 nan 8.230 nan 0.000 0.478 20 G N 0.623 109.460 108.800 0.062 0.000 2.531 20 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.274 20 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.274 20 G C -0.073 174.898 174.900 0.118 0.000 1.159 20 G CA 0.154 45.301 45.100 0.077 0.000 0.969 20 G HN 0.780 nan 8.290 nan 0.000 0.554 21 E N 1.445 121.692 120.200 0.078 0.000 2.415 21 E HA 0.254 4.602 4.350 -0.003 0.000 0.260 21 E C -0.384 176.272 176.600 0.093 0.000 1.016 21 E CA -0.036 56.427 56.400 0.105 0.000 0.924 21 E CB 0.037 29.792 29.700 0.092 0.000 0.961 21 E HN 0.441 nan 8.360 nan 0.000 0.459 22 N N 4.079 122.835 118.700 0.093 0.000 2.577 22 N HA 0.037 4.775 4.740 -0.003 0.000 0.275 22 N C -0.508 175.027 175.510 0.041 0.000 1.091 22 N CA -0.249 52.840 53.050 0.066 0.000 0.843 22 N CB 1.255 39.783 38.487 0.070 0.000 1.295 22 N HN 0.389 nan 8.380 nan 0.000 0.530 23 E N 1.106 121.336 120.200 0.049 0.000 2.265 23 E HA -0.027 4.321 4.350 -0.003 0.000 0.196 23 E C 1.725 178.344 176.600 0.031 0.000 0.996 23 E CA 1.150 57.577 56.400 0.044 0.000 0.832 23 E CB -0.018 29.712 29.700 0.049 0.000 0.756 23 E HN 0.708 nan 8.360 nan 0.000 0.491 24 G N 0.302 109.123 108.800 0.035 0.000 2.404 24 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.215 24 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.215 24 G C 1.635 176.547 174.900 0.021 0.000 1.174 24 G CA 0.888 46.011 45.100 0.039 0.000 0.780 24 G HN 0.405 nan 8.290 nan 0.000 0.537 25 c N 0.215 118.818 118.600 0.004 0.000 2.457 25 c HA 0.048 4.616 4.570 -0.003 0.000 0.278 25 c C 2.513 176.549 174.090 -0.090 0.000 1.309 25 c CA 0.663 56.965 56.329 -0.045 0.000 1.735 25 c CB -0.519 41.962 42.510 -0.048 0.000 1.992 25 c HN 0.586 nan 8.230 nan 0.000 0.493 26 D N 0.896 121.245 120.400 -0.084 0.000 2.104 26 D HA -0.170 4.469 4.640 -0.003 0.000 0.194 26 D C 2.255 178.532 176.300 -0.038 0.000 0.994 26 D CA 1.368 55.309 54.000 -0.098 0.000 0.830 26 D CB -0.239 40.533 40.800 -0.046 0.000 0.959 26 D HN 0.398 nan 8.370 nan 0.000 0.452 27 K N -0.047 120.346 120.400 -0.011 0.000 2.002 27 K HA -0.159 4.159 4.320 -0.003 0.000 0.209 27 K C 1.987 178.579 176.600 -0.014 0.000 1.048 27 K CA 1.219 57.508 56.287 0.003 0.000 0.930 27 K CB 0.042 32.553 32.500 0.020 0.000 0.714 27 K HN 0.085 nan 8.250 nan 0.000 0.438 28 E N 0.417 120.599 120.200 -0.031 0.000 2.077 28 E HA -0.182 4.166 4.350 -0.003 0.000 0.193 28 E C 2.178 178.705 176.600 -0.122 0.000 0.989 28 E CA 1.083 57.445 56.400 -0.065 0.000 0.800 28 E CB -0.485 29.153 29.700 -0.104 0.000 0.746 28 E HN 0.419 nan 8.360 nan 0.000 0.452 29 c N 0.799 119.317 118.600 -0.135 0.000 2.435 29 c HA -0.033 4.535 4.570 -0.003 0.000 0.279 29 c C 2.397 176.440 174.090 -0.079 0.000 1.321 29 c CA 0.357 56.601 56.329 -0.141 0.000 1.752 29 c CB -0.553 41.865 42.510 -0.153 0.000 1.959 29 c HN 0.367 nan 8.230 nan 0.000 0.500 30 K N 1.073 121.448 120.400 -0.042 0.000 2.418 30 K HA 0.184 4.502 4.320 -0.003 0.000 0.195 30 K C 0.960 177.555 176.600 -0.009 0.000 1.035 30 K CA 0.113 56.394 56.287 -0.010 0.000 1.003 30 K CB -0.051 32.459 32.500 0.016 0.000 0.793 30 K HN 0.434 nan 8.250 nan 0.000 0.494 31 A N 2.054 124.864 122.820 -0.017 0.000 2.587 31 A HA -0.115 4.203 4.320 -0.003 0.000 0.235 31 A C 1.108 178.688 177.584 -0.007 0.000 1.044 31 A CA 0.348 52.382 52.037 -0.006 0.000 0.754 31 A CB 0.237 19.236 19.000 -0.002 0.000 0.968 31 A HN 0.202 nan 8.150 nan 0.000 0.509 32 K N 1.409 121.809 120.400 0.001 0.000 2.211 32 K HA -0.196 4.122 4.320 -0.003 0.000 0.204 32 K C 1.460 178.058 176.600 -0.002 0.000 1.047 32 K CA 1.777 58.064 56.287 0.000 0.000 0.935 32 K CB -0.129 32.374 32.500 0.004 0.000 0.728 32 K HN 0.946 nan 8.250 nan 0.000 0.452 33 N N -0.100 118.600 118.700 0.001 0.000 2.457 33 N HA -0.146 4.593 4.740 -0.003 0.000 0.180 33 N C 1.233 176.737 175.510 -0.010 0.000 1.050 33 N CA 0.847 53.898 53.050 0.002 0.000 0.906 33 N CB 0.064 38.559 38.487 0.013 0.000 0.968 33 N HN 0.229 nan 8.380 nan 0.000 0.445 34 Q N -0.004 119.783 119.800 -0.023 0.000 2.287 34 Q HA 0.150 4.488 4.340 -0.003 0.000 0.201 34 Q C 1.047 177.021 176.000 -0.043 0.000 0.946 34 Q CA 1.180 56.955 55.803 -0.047 0.000 0.868 34 Q CB -0.266 28.423 28.738 -0.082 0.000 0.967 34 Q HN 0.559 nan 8.270 nan 0.000 0.516 35 G N 1.179 109.961 108.800 -0.031 0.000 2.176 35 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.252 35 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.252 35 G C 0.457 175.343 174.900 -0.024 0.000 1.024 35 G CA 0.252 45.338 45.100 -0.022 0.000 0.755 35 G HN 0.536 nan 8.290 nan 0.000 0.507 36 G N -0.816 107.964 108.800 -0.034 0.000 2.562 36 G HA2 0.626 4.584 3.960 -0.003 0.000 0.275 36 G HA3 0.626 4.584 3.960 -0.003 0.000 0.275 36 G C 1.126 176.035 174.900 0.015 0.000 1.196 36 G CA 0.762 45.846 45.100 -0.027 0.000 0.908 36 G HN 1.278 nan 8.290 nan 0.000 0.524 37 S N -1.676 114.054 115.700 0.051 0.000 2.497 37 S HA 0.260 4.729 4.470 -0.003 0.000 0.218 37 S C 0.002 174.725 174.600 0.205 0.000 1.023 37 S CA 0.155 58.413 58.200 0.097 0.000 0.913 37 S CB 0.098 63.349 63.200 0.085 0.000 0.800 37 S HN 0.761 nan 8.310 nan 0.000 0.505 38 Y N 0.010 120.333 120.300 0.040 0.000 2.521 38 Y HA 0.566 5.115 4.550 -0.002 0.000 0.328 38 Y C -0.672 175.301 175.900 0.121 0.000 1.151 38 Y CA -0.638 57.511 58.100 0.082 0.000 1.054 38 Y CB 1.004 39.525 38.460 0.102 0.000 1.338 38 Y HN 0.231 nan 8.280 nan 0.000 0.453 39 G N 3.373 111.824 108.800 -0.581 0.000 2.612 39 G HA2 0.642 4.601 3.960 -0.003 0.000 0.298 39 G HA3 0.642 4.601 3.960 -0.003 0.000 0.298 39 G C -2.368 172.277 174.900 -0.425 0.000 1.336 39 G CA -0.704 44.150 45.100 -0.411 0.000 0.953 39 G HN 0.959 nan 8.290 nan 0.000 0.482 40 Y N -1.767 118.372 120.300 -0.269 0.000 2.624 40 Y HA 0.640 5.188 4.550 -0.002 0.000 0.334 40 Y C -0.662 175.259 175.900 0.035 0.000 1.155 40 Y CA -2.019 55.998 58.100 -0.139 0.000 1.046 40 Y CB 0.667 39.051 38.460 -0.127 0.000 1.316 40 Y HN 0.664 nan 8.280 nan 0.000 0.457 41 c N 3.700 122.389 118.600 0.147 0.000 2.499 41 c HA 0.611 5.179 4.570 -0.003 0.000 0.386 41 c C -0.874 173.327 174.090 0.185 0.000 1.293 41 c CA -0.127 56.267 56.329 0.109 0.000 1.884 41 c CB -1.511 41.041 42.510 0.069 0.000 2.509 41 c HN 0.790 nan 8.230 nan 0.000 0.566 42 Y N 5.174 125.479 120.300 0.008 0.000 2.331 42 Y HA 0.539 5.088 4.550 -0.003 0.000 0.326 42 Y C 0.179 176.107 175.900 0.048 0.000 1.020 42 Y CA -0.022 58.071 58.100 -0.011 0.000 1.136 42 Y CB 0.947 39.334 38.460 -0.123 0.000 1.157 42 Y HN 1.336 nan 8.280 nan 0.000 0.444 43 A N 5.003 127.486 122.820 -0.562 0.000 2.930 43 A HA -0.229 4.089 4.320 -0.003 0.000 0.273 43 A C 0.317 177.791 177.584 -0.183 0.000 1.435 43 A CA 1.083 52.810 52.037 -0.517 0.000 0.780 43 A CB -2.844 15.753 19.000 -0.671 0.000 1.034 43 A HN 1.559 nan 8.150 nan 0.000 0.562 44 F N -4.764 115.147 119.950 -0.065 0.000 3.080 44 F HA -0.056 4.469 4.527 -0.002 0.000 0.292 44 F C 0.757 176.535 175.800 -0.036 0.000 0.891 44 F CA 1.686 59.663 58.000 -0.038 0.000 1.086 44 F CB -1.699 37.263 39.000 -0.063 0.000 1.095 44 F HN 1.975 nan 8.300 nan 0.000 0.633 45 A N -1.247 121.639 122.820 0.110 0.000 2.517 45 A HA 0.673 4.991 4.320 -0.003 0.000 0.297 45 A C -0.419 177.337 177.584 0.287 0.000 1.050 45 A CA -0.628 51.479 52.037 0.116 0.000 0.694 45 A CB 0.695 19.579 19.000 -0.193 0.000 1.277 45 A HN 0.272 nan 8.150 nan 0.000 0.400 46 c N 3.373 122.100 118.600 0.212 0.000 2.651 46 c HA 0.235 4.804 4.570 -0.003 0.000 0.410 46 c C 0.248 174.429 174.090 0.151 0.000 1.372 46 c CA 0.008 56.408 56.329 0.120 0.000 1.707 46 c CB -1.272 41.231 42.510 -0.011 0.000 2.501 46 c HN 0.666 nan 8.230 nan 0.000 0.598 47 W N 3.865 125.007 121.300 -0.263 0.000 2.469 47 W HA 0.565 5.223 4.660 -0.003 0.000 0.320 47 W C -1.049 175.183 176.519 -0.479 0.000 1.086 47 W CA -0.586 56.476 57.345 -0.472 0.000 1.211 47 W CB 1.629 30.590 29.460 -0.832 0.000 1.298 47 W HN 0.538 nan 8.180 nan 0.000 0.525 48 c N 5.154 123.343 118.600 -0.685 0.000 2.441 48 c HA 0.403 4.971 4.570 -0.003 0.000 0.318 48 c C 0.063 173.941 174.090 -0.355 0.000 1.222 48 c CA -0.614 55.475 56.329 -0.400 0.000 1.474 48 c CB 1.090 43.401 42.510 -0.331 0.000 2.125 48 c HN 0.660 nan 8.230 nan 0.000 0.479 49 E N 0.900 121.067 120.200 -0.055 0.000 2.249 49 E HA 0.612 4.960 4.350 -0.003 0.000 0.263 49 E C 0.647 177.264 176.600 0.028 0.000 0.950 49 E CA -0.158 56.267 56.400 0.041 0.000 0.827 49 E CB 1.197 31.041 29.700 0.239 0.000 1.220 49 E HN 1.122 nan 8.360 nan 0.000 0.411 50 G N 0.937 109.752 108.800 0.025 0.000 2.179 50 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.257 50 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.257 50 G C -0.014 174.876 174.900 -0.016 0.000 1.010 50 G CA 0.356 45.466 45.100 0.017 0.000 0.736 50 G HN 0.375 nan 8.290 nan 0.000 0.513 51 L N 1.620 122.811 121.223 -0.053 0.000 2.397 51 L HA 0.366 4.704 4.340 -0.003 0.000 0.271 51 L C -1.106 175.735 176.870 -0.048 0.000 1.148 51 L CA -1.817 52.983 54.840 -0.067 0.000 0.825 51 L CB 0.742 42.732 42.059 -0.114 0.000 1.117 51 L HN 0.025 nan 8.230 nan 0.000 0.456 52 P HA 0.090 nan 4.420 nan 0.000 0.277 52 P C -0.086 177.194 177.300 -0.032 0.000 1.240 52 P CA -0.449 62.634 63.100 -0.028 0.000 0.798 52 P CB 0.961 32.648 31.700 -0.022 0.000 0.979 53 E N 1.069 121.255 120.200 -0.025 0.000 2.147 53 E HA -0.162 4.187 4.350 -0.003 0.000 0.199 53 E C 1.792 178.377 176.600 -0.025 0.000 1.005 53 E CA 1.921 58.306 56.400 -0.024 0.000 0.810 53 E CB -0.817 28.873 29.700 -0.017 0.000 0.736 53 E HN 0.569 nan 8.360 nan 0.000 0.460 54 S N -0.146 115.541 115.700 -0.021 0.000 2.474 54 S HA -0.046 4.422 4.470 -0.003 0.000 0.235 54 S C 1.094 175.680 174.600 -0.022 0.000 0.997 54 S CA 0.486 58.675 58.200 -0.018 0.000 0.949 54 S CB -0.251 62.941 63.200 -0.014 0.000 0.766 54 S HN -0.016 nan 8.310 nan 0.000 0.517 55 T N 5.430 119.965 114.554 -0.031 0.000 2.743 55 T HA 0.412 4.760 4.350 -0.003 0.000 0.293 55 T C -2.457 172.218 174.700 -0.043 0.000 0.945 55 T CA -1.357 60.721 62.100 -0.037 0.000 1.030 55 T CB 1.349 70.185 68.868 -0.052 0.000 0.912 55 T HN 0.251 nan 8.240 nan 0.000 0.483 56 P HA 0.252 nan 4.420 nan 0.000 0.274 56 P C -0.430 176.850 177.300 -0.033 0.000 1.231 56 P CA -0.373 62.711 63.100 -0.027 0.000 0.790 56 P CB 0.681 32.376 31.700 -0.009 0.000 0.951 57 T N -1.171 113.365 114.554 -0.031 0.000 2.916 57 T HA 0.325 4.673 4.350 -0.003 0.000 0.292 57 T C -0.551 174.187 174.700 0.063 0.000 1.064 57 T CA -0.798 61.292 62.100 -0.017 0.000 1.011 57 T CB 0.679 69.493 68.868 -0.091 0.000 1.152 57 T HN 0.310 nan 8.240 nan 0.000 0.510 58 Y N 3.567 123.892 120.300 0.041 0.000 2.610 58 Y HA 0.397 4.945 4.550 -0.003 0.000 0.332 58 Y C -2.030 173.921 175.900 0.084 0.000 1.201 58 Y CA -1.045 57.104 58.100 0.082 0.000 1.465 58 Y CB 0.514 39.056 38.460 0.137 0.000 1.283 58 Y HN 0.518 nan 8.280 nan 0.000 0.563 59 P HA 0.319 nan 4.420 nan 0.000 0.285 59 P C -1.402 175.707 177.300 -0.319 0.000 1.280 59 P CA -0.682 61.894 63.100 -0.875 0.000 0.862 59 P CB 1.894 32.989 31.700 -1.008 0.000 1.153 60 L N 3.026 124.117 121.223 -0.220 0.000 2.367 60 L HA 0.175 4.514 4.340 -0.003 0.000 0.275 60 L C -0.637 176.172 176.870 -0.101 0.000 1.129 60 L CA -1.537 53.244 54.840 -0.100 0.000 0.839 60 L CB 0.880 42.913 42.059 -0.042 0.000 1.133 60 L HN 0.342 nan 8.230 nan 0.000 0.453 61 P HA -0.150 nan 4.420 nan 0.000 0.223 61 P C 0.165 177.439 177.300 -0.043 0.000 1.144 61 P CA 1.299 64.365 63.100 -0.056 0.000 0.783 61 P CB 0.157 31.834 31.700 -0.039 0.000 0.771 62 N N -1.755 116.923 118.700 -0.037 0.000 2.232 62 N HA 0.139 4.877 4.740 -0.003 0.000 0.240 62 N C -0.311 175.187 175.510 -0.021 0.000 1.307 62 N CA -0.264 52.770 53.050 -0.025 0.000 0.859 62 N CB 0.282 38.759 38.487 -0.017 0.000 1.260 62 N HN -0.097 nan 8.380 nan 0.000 0.501 63 K N 0.664 121.048 120.400 -0.027 0.000 2.723 63 K HA 0.317 4.635 4.320 -0.003 0.000 0.229 63 K C -1.193 175.398 176.600 -0.016 0.000 1.022 63 K CA -0.243 56.036 56.287 -0.014 0.000 1.045 63 K CB 1.033 33.531 32.500 -0.003 0.000 1.227 63 K HN 0.061 nan 8.250 nan 0.000 0.516 64 S N 1.604 117.299 115.700 -0.009 0.000 2.592 64 S HA 0.304 4.772 4.470 -0.003 0.000 0.271 64 S C 0.106 174.731 174.600 0.042 0.000 1.326 64 S CA -0.333 57.868 58.200 0.002 0.000 1.024 64 S CB 0.789 63.989 63.200 0.000 0.000 0.921 64 S HN 0.773 nan 8.310 nan 0.000 0.527 65 c N 3.686 122.340 118.600 0.089 0.000 3.543 65 c HA 0.659 5.228 4.570 -0.003 0.000 0.281 65 c C 0.065 174.227 174.090 0.119 0.000 2.362 65 c CA 0.002 56.397 56.329 0.110 0.000 1.649 65 c CB -1.319 41.289 42.510 0.163 0.000 3.429 65 c HN 0.792 nan 8.230 nan 0.000 0.407 66 S N 0.000 115.760 115.700 0.101 0.000 2.498 66 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 66 S CA 0.000 58.254 58.200 0.090 0.000 1.107 66 S CB 0.000 63.292 63.200 0.153 0.000 0.593 66 S HN 0.000 nan 8.310 nan 0.000 0.517