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 1pbi_1_A DATA FIRST_RESID 5 DATA SEQUENCE KSAccDTcLc TKSNPPTcRc VDVGXETcHS AcLScIcAYS NPPKcQcFDT DATA SEQUENCE QKFcYKQcHN SELEEVIKN 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 5 K HA 0.000 nan 4.320 nan 0.000 0.000 5 K C 0.000 176.591 176.600 -0.016 0.000 0.000 5 K CA 0.000 56.285 56.287 -0.004 0.000 0.000 5 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 6 S N 0.481 116.165 115.700 -0.027 0.000 2.473 6 S HA 0.681 5.151 4.470 -0.000 0.000 0.307 6 S C -0.298 174.245 174.600 -0.094 0.000 1.094 6 S CA -0.062 58.109 58.200 -0.048 0.000 1.070 6 S CB 1.408 64.585 63.200 -0.038 0.000 1.019 6 S HN 1.413 nan 8.310 nan 0.000 0.480 7 A N 2.500 125.229 122.820 -0.152 0.000 2.505 7 A HA 0.429 4.749 4.320 -0.000 0.000 0.271 7 A C 0.474 177.860 177.584 -0.329 0.000 1.112 7 A CA -0.276 51.535 52.037 -0.375 0.000 0.781 7 A CB -1.431 17.269 19.000 -0.501 0.000 1.059 7 A HN 1.082 nan 8.150 nan 0.000 0.508 8 c N 0.597 119.010 118.600 -0.312 0.000 3.173 8 c HA 0.848 5.418 4.570 -0.000 0.000 0.310 8 c C -0.515 173.534 174.090 -0.069 0.000 1.306 8 c CA -1.018 55.230 56.329 -0.135 0.000 1.426 8 c CB 0.883 43.333 42.510 -0.101 0.000 1.800 8 c HN 1.226 nan 8.230 nan 0.000 0.470 9 c N 2.500 121.124 118.600 0.041 0.000 2.516 9 c HA 0.532 5.102 4.570 -0.000 0.000 0.338 9 c C 0.903 175.028 174.090 0.059 0.000 1.132 9 c CA -0.082 56.306 56.329 0.099 0.000 1.310 9 c CB 0.649 43.284 42.510 0.208 0.000 1.898 9 c HN 1.024 nan 8.230 nan 0.000 0.452 10 D N 1.991 122.418 120.400 0.044 0.000 2.123 10 D HA 0.015 4.655 4.640 -0.000 0.000 0.200 10 D C 0.498 176.831 176.300 0.056 0.000 0.976 10 D CA 1.429 55.458 54.000 0.049 0.000 0.831 10 D CB 0.405 41.259 40.800 0.091 0.000 0.974 10 D HN 0.628 nan 8.370 nan 0.000 0.469 11 T N 0.692 115.280 114.554 0.056 0.000 2.977 11 T HA 0.241 4.591 4.350 -0.000 0.000 0.346 11 T C -0.562 174.160 174.700 0.037 0.000 1.140 11 T CA -0.489 61.636 62.100 0.040 0.000 1.040 11 T CB 1.357 70.244 68.868 0.031 0.000 1.046 11 T HN -0.000 nan 8.240 nan 0.000 0.494 12 c N 5.401 124.022 118.600 0.034 0.000 2.285 12 c HA 0.730 5.300 4.570 -0.000 0.000 0.335 12 c C -0.424 173.665 174.090 -0.001 0.000 1.267 12 c CA -0.748 55.595 56.329 0.023 0.000 1.762 12 c CB -1.186 41.341 42.510 0.029 0.000 2.365 12 c HN 0.702 nan 8.230 nan 0.000 0.527 13 L N 6.381 127.592 121.223 -0.019 0.000 2.313 13 L HA 0.568 4.908 4.340 -0.000 0.000 0.283 13 L C -0.213 176.632 176.870 -0.042 0.000 1.013 13 L CA 0.315 55.137 54.840 -0.030 0.000 0.816 13 L CB 1.097 43.132 42.059 -0.039 0.000 1.236 13 L HN 0.793 nan 8.230 nan 0.000 0.419 14 c N 1.178 119.757 118.600 -0.035 0.000 2.561 14 c HA 0.749 5.319 4.570 -0.000 0.000 0.319 14 c C 0.660 174.730 174.090 -0.032 0.000 1.198 14 c CA -0.838 55.468 56.329 -0.040 0.000 1.665 14 c CB 1.776 44.265 42.510 -0.034 0.000 2.258 14 c HN 0.898 nan 8.230 nan 0.000 0.493 15 T N 0.174 114.708 114.554 -0.033 0.000 2.828 15 T HA 0.211 4.560 4.350 -0.000 0.000 0.290 15 T C 0.769 175.457 174.700 -0.020 0.000 1.019 15 T CA -0.204 61.880 62.100 -0.026 0.000 1.031 15 T CB 0.569 69.421 68.868 -0.026 0.000 1.001 15 T HN 0.671 nan 8.240 nan 0.000 0.531 16 K N 0.754 121.144 120.400 -0.016 0.000 2.487 16 K HA 0.075 4.395 4.320 -0.000 0.000 0.192 16 K C 1.527 178.120 176.600 -0.011 0.000 1.027 16 K CA 0.168 56.448 56.287 -0.012 0.000 1.054 16 K CB -0.253 32.242 32.500 -0.010 0.000 0.824 16 K HN 0.817 nan 8.250 nan 0.000 0.510 17 S N 0.960 116.653 115.700 -0.012 0.000 2.611 17 S HA 0.086 4.556 4.470 -0.000 0.000 0.252 17 S C 0.294 174.888 174.600 -0.009 0.000 1.369 17 S CA 0.101 58.295 58.200 -0.010 0.000 0.975 17 S CB 0.135 63.328 63.200 -0.012 0.000 0.937 17 S HN 0.404 nan 8.310 nan 0.000 0.584 18 N N 0.916 119.612 118.700 -0.007 0.000 2.549 18 N HA 0.557 5.296 4.740 -0.000 0.000 0.290 18 N C -2.647 172.861 175.510 -0.003 0.000 1.122 18 N CA -1.222 51.826 53.050 -0.004 0.000 0.885 18 N CB 0.506 38.991 38.487 -0.003 0.000 1.455 18 N HN 0.872 nan 8.380 nan 0.000 0.521 19 P HA 0.510 nan 4.420 nan 0.000 0.275 19 P C -2.924 174.370 177.300 -0.009 0.000 1.228 19 P CA -0.996 62.102 63.100 -0.003 0.000 0.786 19 P CB 0.593 32.294 31.700 0.002 0.000 0.927 20 P HA 0.234 nan 4.420 nan 0.000 0.276 20 P C -0.477 176.804 177.300 -0.033 0.000 1.244 20 P CA -0.107 62.980 63.100 -0.021 0.000 0.801 20 P CB 0.580 32.268 31.700 -0.020 0.000 1.006 21 T N 1.458 115.986 114.554 -0.042 0.000 2.807 21 T HA 0.478 4.828 4.350 -0.000 0.000 0.279 21 T C -0.690 173.963 174.700 -0.078 0.000 0.993 21 T CA -0.062 62.002 62.100 -0.060 0.000 0.970 21 T CB 0.064 68.903 68.868 -0.048 0.000 0.950 21 T HN 0.370 nan 8.240 nan 0.000 0.441 22 c N 3.596 122.125 118.600 -0.119 0.000 2.667 22 c HA 0.923 5.493 4.570 -0.000 0.000 0.323 22 c C -0.035 173.974 174.090 -0.135 0.000 1.214 22 c CA -1.117 55.136 56.329 -0.126 0.000 1.721 22 c CB 1.465 43.885 42.510 -0.150 0.000 2.275 22 c HN 1.068 nan 8.230 nan 0.000 0.491 23 R N -0.128 120.315 120.500 -0.095 0.000 2.734 23 R HA 0.754 5.094 4.340 -0.000 0.000 0.271 23 R C -1.714 174.577 176.300 -0.016 0.000 1.021 23 R CA -0.422 55.638 56.100 -0.065 0.000 0.893 23 R CB 0.850 31.092 30.300 -0.095 0.000 1.244 23 R HN 0.686 nan 8.270 nan 0.000 0.464 24 c N 2.276 120.897 118.600 0.034 0.000 2.281 24 c HA 0.479 5.049 4.570 -0.000 0.000 0.325 24 c C 1.181 175.273 174.090 0.004 0.000 1.282 24 c CA -0.384 55.989 56.329 0.073 0.000 1.640 24 c CB 0.450 43.081 42.510 0.203 0.000 2.288 24 c HN 0.637 nan 8.230 nan 0.000 0.507 25 V N 2.348 122.256 119.914 -0.009 0.000 3.421 25 V HA 0.272 4.392 4.120 -0.000 0.000 0.316 25 V C 0.440 176.530 176.094 -0.006 0.000 1.347 25 V CA 0.039 62.317 62.300 -0.036 0.000 1.183 25 V CB -0.979 30.814 31.823 -0.050 0.000 1.092 25 V HN 0.777 nan 8.190 nan 0.000 0.433 26 D N 1.465 121.877 120.400 0.020 0.000 2.443 26 D HA 0.356 4.996 4.640 -0.000 0.000 0.239 26 D C -0.191 176.122 176.300 0.022 0.000 1.136 26 D CA 0.639 54.659 54.000 0.032 0.000 0.879 26 D CB 2.244 43.076 40.800 0.053 0.000 1.195 26 D HN 0.302 nan 8.370 nan 0.000 0.443 27 V N 0.709 120.640 119.914 0.027 0.000 2.735 27 V HA 0.890 5.010 4.120 -0.000 0.000 0.310 27 V C -0.025 176.085 176.094 0.027 0.000 1.061 27 V CA 0.104 62.420 62.300 0.026 0.000 0.913 27 V CB 1.499 33.337 31.823 0.026 0.000 1.005 27 V HN 0.682 nan 8.190 nan 0.000 0.428 31 T N -1.782 112.774 114.554 0.002 0.000 2.762 31 T HA 0.581 4.931 4.350 -0.000 0.000 0.301 31 T C -0.405 174.283 174.700 -0.020 0.000 1.299 31 T CA -0.723 61.372 62.100 -0.008 0.000 1.005 31 T CB 1.584 70.450 68.868 -0.004 0.000 1.377 31 T HN 0.038 nan 8.240 nan 0.000 0.504 32 c N 1.827 120.399 118.600 -0.048 0.000 2.349 32 c HA 0.748 5.318 4.570 -0.000 0.000 0.361 32 c C 0.547 174.580 174.090 -0.096 0.000 1.189 32 c CA -0.627 55.631 56.329 -0.117 0.000 2.155 32 c CB -0.023 42.380 42.510 -0.179 0.000 2.336 32 c HN 1.149 nan 8.230 nan 0.000 0.540 33 H N -0.062 118.972 119.070 -0.060 0.000 2.757 33 H HA 0.165 4.721 4.556 0.000 0.000 0.370 33 H C 1.031 176.291 175.328 -0.112 0.000 1.172 33 H CA 0.178 56.162 56.048 -0.107 0.000 1.426 33 H CB 0.026 29.677 29.762 -0.185 0.000 1.438 33 H HN 0.574 nan 8.280 nan 0.000 0.612 34 S N 1.453 117.235 115.700 0.137 0.000 2.423 34 S HA -0.233 4.237 4.470 -0.000 0.000 0.238 34 S C 1.894 176.552 174.600 0.097 0.000 1.028 34 S CA 1.031 59.273 58.200 0.070 0.000 1.000 34 S CB -0.510 62.691 63.200 0.003 0.000 0.797 34 S HN 0.839 nan 8.310 nan 0.000 0.487 35 A N -0.286 122.622 122.820 0.145 0.000 2.275 35 A HA 0.308 4.628 4.320 -0.000 0.000 0.212 35 A C 0.865 178.606 177.584 0.262 0.000 1.201 35 A CA -0.300 51.795 52.037 0.096 0.000 0.843 35 A CB -0.638 18.266 19.000 -0.161 0.000 0.873 35 A HN 0.558 nan 8.150 nan 0.000 0.492 36 c N 0.976 119.711 118.600 0.225 0.000 2.627 36 c HA 0.341 4.911 4.570 -0.000 0.000 0.404 36 c C 1.709 175.823 174.090 0.039 0.000 1.340 36 c CA -0.553 55.790 56.329 0.023 0.000 1.758 36 c CB -0.774 41.554 42.510 -0.303 0.000 2.501 36 c HN 0.556 nan 8.230 nan 0.000 0.588 37 L N 4.312 125.575 121.223 0.067 0.000 2.102 37 L HA 0.153 4.493 4.340 -0.000 0.000 0.202 37 L C 1.655 178.540 176.870 0.025 0.000 1.076 37 L CA 1.523 56.394 54.840 0.051 0.000 0.761 37 L CB -0.982 41.118 42.059 0.067 0.000 0.921 37 L HN 0.722 nan 8.230 nan 0.000 0.444 38 S N -0.555 115.164 115.700 0.032 0.000 2.528 38 S HA 0.178 4.647 4.470 -0.000 0.000 0.303 38 S C -0.496 174.112 174.600 0.013 0.000 1.123 38 S CA -0.547 57.663 58.200 0.016 0.000 1.138 38 S CB 0.017 63.242 63.200 0.042 0.000 0.984 38 S HN 0.297 nan 8.310 nan 0.000 0.474 39 c N 8.183 126.768 118.600 -0.026 0.000 2.239 39 c HA 0.614 5.184 4.570 -0.000 0.000 0.325 39 c C -0.425 173.627 174.090 -0.064 0.000 1.231 39 c CA -0.912 55.400 56.329 -0.028 0.000 1.652 39 c CB -1.389 41.094 42.510 -0.045 0.000 2.284 39 c HN 0.692 nan 8.230 nan 0.000 0.499 40 I N 6.303 126.828 120.570 -0.075 0.000 2.336 40 I HA 0.407 4.577 4.170 -0.000 0.000 0.292 40 I C 0.353 176.435 176.117 -0.057 0.000 0.991 40 I CA -0.163 61.030 61.300 -0.179 0.000 1.227 40 I CB 0.723 38.384 38.000 -0.565 0.000 1.366 40 I HN 0.630 nan 8.210 nan 0.000 0.466 41 c N 4.227 122.790 118.600 -0.061 0.000 2.667 41 c HA 0.866 5.436 4.570 -0.000 0.000 0.323 41 c C 0.655 174.731 174.090 -0.024 0.000 1.214 41 c CA -0.692 55.623 56.329 -0.022 0.000 1.721 41 c CB 1.641 44.139 42.510 -0.020 0.000 2.275 41 c HN 0.883 nan 8.230 nan 0.000 0.491 42 A N -0.259 122.559 122.820 -0.004 0.000 2.295 42 A HA 0.666 4.986 4.320 -0.000 0.000 0.318 42 A C -0.110 177.470 177.584 -0.007 0.000 1.134 42 A CA -0.232 51.803 52.037 -0.004 0.000 0.827 42 A CB -0.023 18.982 19.000 0.009 0.000 1.136 42 A HN 1.689 nan 8.150 nan 0.000 0.493 43 Y N 1.300 121.594 120.300 -0.009 0.000 2.930 43 Y HA 0.491 5.041 4.550 -0.000 0.000 0.386 43 Y C 0.799 176.696 175.900 -0.005 0.000 1.185 43 Y CA -0.321 57.773 58.100 -0.009 0.000 1.922 43 Y CB -1.333 37.120 38.460 -0.012 0.000 2.006 43 Y HN 1.038 nan 8.280 nan 0.000 0.431 44 S N -0.394 115.305 115.700 -0.002 0.000 2.677 44 S HA 0.635 5.105 4.470 -0.000 0.000 0.304 44 S C -0.934 173.666 174.600 -0.000 0.000 1.108 44 S CA -0.798 57.402 58.200 -0.000 0.000 0.944 44 S CB 2.016 65.217 63.200 0.002 0.000 1.127 44 S HN 0.618 nan 8.310 nan 0.000 0.511 45 N N 1.494 120.194 118.700 0.000 0.000 2.442 45 N HA 0.605 5.345 4.740 -0.000 0.000 0.274 45 N C -2.581 172.930 175.510 0.002 0.000 1.002 45 N CA -1.298 51.753 53.050 0.001 0.000 0.910 45 N CB 0.894 39.380 38.487 -0.000 0.000 1.244 45 N HN 0.630 nan 8.380 nan 0.000 0.492 46 P HA 0.397 nan 4.420 nan 0.000 0.274 46 P C -2.775 174.527 177.300 0.003 0.000 1.246 46 P CA -1.141 61.961 63.100 0.003 0.000 0.795 46 P CB -0.013 31.689 31.700 0.004 0.000 1.006 47 P HA 0.155 nan 4.420 nan 0.000 0.272 47 P C -0.512 176.792 177.300 0.007 0.000 1.240 47 P CA 0.023 63.124 63.100 0.002 0.000 0.791 47 P CB 0.827 32.526 31.700 -0.001 0.000 0.978 48 K N 0.983 121.389 120.400 0.009 0.000 2.579 48 K HA 0.432 4.752 4.320 -0.000 0.000 0.250 48 K C -1.261 175.353 176.600 0.022 0.000 0.952 48 K CA -0.387 55.910 56.287 0.017 0.000 0.857 48 K CB 1.126 33.638 32.500 0.020 0.000 1.123 48 K HN 0.526 nan 8.250 nan 0.000 0.433 49 c N 1.891 120.506 118.600 0.024 0.000 2.614 49 c HA 0.549 5.119 4.570 -0.000 0.000 0.320 49 c C -0.362 173.758 174.090 0.049 0.000 1.200 49 c CA -0.835 55.512 56.329 0.030 0.000 1.700 49 c CB 1.761 44.275 42.510 0.006 0.000 2.275 49 c HN 0.748 nan 8.230 nan 0.000 0.492 50 Q N 0.059 119.918 119.800 0.099 0.000 2.379 50 Q HA 0.461 4.801 4.340 -0.000 0.000 0.278 50 Q C -1.431 174.671 176.000 0.170 0.000 1.068 50 Q CA -0.368 55.504 55.803 0.116 0.000 0.816 50 Q CB 2.294 31.123 28.738 0.152 0.000 1.387 50 Q HN 0.905 nan 8.270 nan 0.000 0.413 51 c N 3.346 121.980 118.600 0.057 0.000 2.394 51 c HA 0.392 4.962 4.570 -0.000 0.000 0.362 51 c C 0.566 174.743 174.090 0.144 0.000 1.268 51 c CA -0.295 56.060 56.329 0.043 0.000 1.828 51 c CB -1.046 41.353 42.510 -0.184 0.000 2.442 51 c HN 0.865 nan 8.230 nan 0.000 0.549 52 F N 2.418 122.339 119.950 -0.047 0.000 2.773 52 F HA 0.208 4.735 4.527 -0.001 0.000 0.304 52 F C 1.159 176.949 175.800 -0.016 0.000 1.129 52 F CA 0.102 58.086 58.000 -0.026 0.000 1.378 52 F CB -0.461 38.526 39.000 -0.022 0.000 1.095 52 F HN 0.583 nan 8.300 nan 0.000 0.565 53 D N 0.246 120.720 120.400 0.124 0.000 2.362 53 D HA 0.207 4.846 4.640 -0.000 0.000 0.242 53 D C 0.621 176.934 176.300 0.022 0.000 1.132 53 D CA 0.459 54.508 54.000 0.082 0.000 0.907 53 D CB 0.925 41.788 40.800 0.105 0.000 1.195 53 D HN 0.057 nan 8.370 nan 0.000 0.429 54 T N -1.004 113.545 114.554 -0.009 0.000 2.861 54 T HA 0.729 5.079 4.350 -0.000 0.000 0.287 54 T C -0.361 174.263 174.700 -0.128 0.000 1.003 54 T CA -0.940 61.118 62.100 -0.070 0.000 0.977 54 T CB 1.951 70.787 68.868 -0.053 0.000 0.996 54 T HN 0.228 nan 8.240 nan 0.000 0.448 55 Q N 0.330 119.978 119.800 -0.254 0.000 2.615 55 Q HA 0.718 5.058 4.340 -0.000 0.000 0.298 55 Q C 0.284 176.071 176.000 -0.355 0.000 1.023 55 Q CA -1.129 54.435 55.803 -0.397 0.000 0.768 55 Q CB 0.876 29.037 28.738 -0.961 0.000 1.500 55 Q HN 0.690 nan 8.270 nan 0.000 0.441 56 K N 0.220 120.469 120.400 -0.252 0.000 2.469 56 K HA 0.422 4.742 4.320 -0.000 0.000 0.201 56 K C -0.456 176.138 176.600 -0.010 0.000 1.028 56 K CA 0.531 56.772 56.287 -0.077 0.000 1.170 56 K CB -0.452 32.070 32.500 0.037 0.000 0.874 56 K HN 0.421 nan 8.250 nan 0.000 0.507 57 F N -4.056 115.828 119.950 -0.111 0.000 2.711 57 F HA 0.696 5.223 4.527 0.000 0.000 0.313 57 F C -0.883 174.795 175.800 -0.202 0.000 1.141 57 F CA -2.333 55.578 58.000 -0.147 0.000 0.941 57 F CB 0.478 39.372 39.000 -0.175 0.000 1.349 57 F HN -0.199 nan 8.300 nan 0.000 0.464 58 c N 1.698 120.328 118.600 0.049 0.000 2.376 58 c HA 0.620 5.190 4.570 -0.000 0.000 0.335 58 c C -0.390 173.716 174.090 0.027 0.000 1.229 58 c CA -0.507 55.806 56.329 -0.026 0.000 1.867 58 c CB 0.471 42.990 42.510 0.016 0.000 2.319 58 c HN 0.699 nan 8.230 nan 0.000 0.515 59 Y N 1.387 121.764 120.300 0.129 0.000 2.299 59 Y HA 0.233 4.783 4.550 -0.000 0.000 0.335 59 Y C 1.079 176.995 175.900 0.026 0.000 1.287 59 Y CA 0.351 58.498 58.100 0.079 0.000 1.424 59 Y CB 0.522 38.959 38.460 -0.038 0.000 1.326 59 Y HN 0.462 nan 8.280 nan 0.000 0.567 60 K N 1.258 121.759 120.400 0.169 0.000 2.202 60 K HA 0.229 4.549 4.320 -0.000 0.000 0.264 60 K C 0.043 176.670 176.600 0.045 0.000 1.010 60 K CA -0.130 56.202 56.287 0.074 0.000 0.940 60 K CB 0.597 33.121 32.500 0.040 0.000 0.983 60 K HN 0.836 nan 8.250 nan 0.000 0.475 61 Q N 0.840 120.651 119.800 0.018 0.000 2.479 61 Q HA -0.021 4.319 4.340 -0.000 0.000 0.267 61 Q C 1.180 177.125 176.000 -0.091 0.000 1.071 61 Q CA 0.660 56.453 55.803 -0.017 0.000 0.935 61 Q CB -0.250 28.488 28.738 -0.001 0.000 1.295 61 Q HN 0.830 nan 8.270 nan 0.000 0.476 62 c N -0.628 117.837 118.600 -0.225 0.000 2.527 62 c HA 0.180 4.750 4.570 -0.000 0.000 0.280 62 c C 1.542 175.291 174.090 -0.569 0.000 1.353 62 c CA 0.831 56.880 56.329 -0.466 0.000 1.749 62 c CB -0.682 41.376 42.510 -0.754 0.000 2.088 62 c HN 1.048 nan 8.230 nan 0.000 0.508 63 H N -1.134 117.949 119.070 0.022 0.000 3.360 63 H HA 0.260 4.816 4.556 -0.000 0.000 0.262 63 H C 1.308 176.646 175.328 0.016 0.000 1.149 63 H CA 0.684 56.742 56.048 0.017 0.000 1.181 63 H CB -0.443 29.329 29.762 0.016 0.000 1.564 63 H HN 0.313 nan 8.280 nan 0.000 0.565 64 N N 0.402 119.149 118.700 0.078 0.000 2.725 64 N HA -0.173 4.567 4.740 -0.000 0.000 0.249 64 N C 0.266 175.818 175.510 0.070 0.000 1.103 64 N CA 0.948 54.033 53.050 0.058 0.000 0.707 64 N CB -2.361 36.152 38.487 0.042 0.000 1.043 64 N HN 0.847 nan 8.380 nan 0.000 0.553 65 S N 0.034 115.793 115.700 0.097 0.000 2.756 65 S HA 0.571 5.041 4.470 -0.000 0.000 0.303 65 S C -0.226 174.415 174.600 0.069 0.000 1.135 65 S CA -0.398 57.846 58.200 0.074 0.000 1.066 65 S CB 0.658 63.900 63.200 0.070 0.000 1.008 65 S HN 0.439 nan 8.310 nan 0.000 0.482 66 E N 3.366 123.594 120.200 0.047 0.000 2.406 66 E HA 0.039 4.389 4.350 -0.000 0.000 0.247 66 E C 0.451 177.072 176.600 0.035 0.000 1.160 66 E CA -0.124 56.300 56.400 0.040 0.000 0.950 66 E CB 0.084 29.801 29.700 0.027 0.000 0.993 66 E HN 0.665 nan 8.360 nan 0.000 0.472 67 L N 0.442 121.691 121.223 0.043 0.000 2.529 67 L HA 0.337 4.677 4.340 -0.000 0.000 0.223 67 L C 0.563 177.447 176.870 0.024 0.000 1.113 67 L CA 0.623 55.483 54.840 0.032 0.000 0.861 67 L CB -0.310 41.774 42.059 0.042 0.000 1.012 67 L HN 0.196 nan 8.230 nan 0.000 0.461 68 E N 0.076 120.291 120.200 0.025 0.000 2.356 68 E HA 0.557 4.907 4.350 -0.000 0.000 0.275 68 E C -1.095 175.513 176.600 0.014 0.000 0.904 68 E CA -0.604 55.806 56.400 0.017 0.000 0.757 68 E CB 2.394 32.105 29.700 0.018 0.000 1.232 68 E HN 0.408 nan 8.360 nan 0.000 0.442 69 E N -0.028 120.178 120.200 0.009 0.000 2.367 69 E HA 0.498 4.848 4.350 -0.000 0.000 0.273 69 E C -1.092 175.509 176.600 0.003 0.000 0.903 69 E CA -0.983 55.421 56.400 0.006 0.000 0.764 69 E CB 1.793 31.496 29.700 0.006 0.000 1.252 69 E HN 0.057 nan 8.360 nan 0.000 0.446 70 V N 2.894 122.808 119.914 0.001 0.000 2.408 70 V HA 0.128 4.248 4.120 -0.000 0.000 0.267 70 V C -0.117 175.976 176.094 -0.002 0.000 1.047 70 V CA -0.537 61.762 62.300 -0.002 0.000 0.937 70 V CB 0.370 32.191 31.823 -0.005 0.000 0.999 70 V HN 0.574 nan 8.190 nan 0.000 0.472 71 I N 4.763 125.332 120.570 -0.002 0.000 2.337 71 I HA 0.233 4.403 4.170 -0.000 0.000 0.291 71 I C 0.891 177.007 176.117 -0.002 0.000 1.046 71 I CA -0.579 60.720 61.300 -0.001 0.000 1.324 71 I CB 0.539 38.538 38.000 -0.001 0.000 1.409 71 I HN 0.711 nan 8.210 nan 0.000 0.494 72 K N 6.329 126.728 120.400 -0.002 0.000 2.021 72 K HA 0.040 4.360 4.320 -0.000 0.000 0.238 72 K C 0.375 176.974 176.600 -0.002 0.000 1.149 72 K CA -0.241 56.044 56.287 -0.003 0.000 1.105 72 K CB -1.259 31.239 32.500 -0.002 0.000 1.246 72 K HN 0.781 nan 8.250 nan 0.000 0.307 73 N N 0.000 118.698 118.700 -0.003 0.000 1.763 73 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 73 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 73 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 73 N HN 0.000 nan 8.380 nan 0.000 0.667