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 1u4m_1_B DATA FIRST_RESID 4 DATA SEQUENCE SSDTTPccFA YIARPLPRAH IKEYFYTSGK cSNPAVVFVT RKNRQVcANP DATA SEQUENCE EKKWVREYIN SLEMS 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.601 174.600 0.002 0.000 1.055 4 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 4 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 5 S N -0.349 115.352 115.700 0.002 0.000 2.671 5 S HA 0.217 4.688 4.470 0.000 0.000 0.220 5 S C 0.138 174.741 174.600 0.005 0.000 0.951 5 S CA -0.024 58.179 58.200 0.004 0.000 0.932 5 S CB -0.532 62.670 63.200 0.004 0.000 0.777 5 S HN 0.696 nan 8.310 nan 0.000 0.508 6 D N 3.091 123.493 120.400 0.003 0.000 2.354 6 D HA 0.265 4.905 4.640 0.000 0.000 0.247 6 D C 0.538 176.843 176.300 0.008 0.000 1.138 6 D CA 0.161 54.163 54.000 0.002 0.000 0.958 6 D CB 1.668 42.465 40.800 -0.005 0.000 1.144 6 D HN 0.389 nan 8.370 nan 0.000 0.458 7 T N -1.070 113.491 114.554 0.011 0.000 2.828 7 T HA 0.482 4.832 4.350 0.000 0.000 0.290 7 T C -0.011 174.700 174.700 0.019 0.000 1.019 7 T CA -0.467 61.646 62.100 0.021 0.000 1.031 7 T CB 0.933 69.818 68.868 0.028 0.000 1.001 7 T HN 0.219 nan 8.240 nan 0.000 0.531 8 T N 3.161 117.735 114.554 0.032 0.000 2.881 8 T HA 0.555 4.905 4.350 0.000 0.000 0.290 8 T C -2.564 172.169 174.700 0.055 0.000 1.000 8 T CA -0.940 61.180 62.100 0.032 0.000 0.978 8 T CB 1.540 70.426 68.868 0.030 0.000 0.997 8 T HN 0.728 nan 8.240 nan 0.000 0.443 9 P HA 0.526 nan 4.420 nan 0.000 0.282 9 P C -0.945 176.388 177.300 0.056 0.000 1.262 9 P CA -0.293 62.863 63.100 0.093 0.000 0.773 9 P CB 0.389 32.185 31.700 0.160 0.000 0.879 10 c N 2.532 121.122 118.600 -0.016 0.000 2.848 10 c HA 0.580 5.150 4.570 0.000 0.000 0.317 10 c C 0.092 173.949 174.090 -0.388 0.000 1.260 10 c CA -0.231 55.976 56.329 -0.203 0.000 1.656 10 c CB 1.960 44.306 42.510 -0.273 0.000 2.174 10 c HN 0.639 nan 8.230 nan 0.000 0.479 11 c N 1.099 119.349 118.600 -0.584 0.000 2.417 11 c HA 0.611 5.181 4.570 0.000 0.000 0.324 11 c C 0.137 173.689 174.090 -0.897 0.000 1.240 11 c CA -0.300 55.700 56.329 -0.547 0.000 1.632 11 c CB -0.172 42.162 42.510 -0.294 0.000 2.241 11 c HN 0.907 nan 8.230 nan 0.000 0.499 12 F N 1.204 121.063 119.950 -0.152 0.000 2.746 12 F HA 0.519 5.046 4.527 -0.000 0.000 0.320 12 F C 0.937 176.594 175.800 -0.239 0.000 1.097 12 F CA 0.117 58.016 58.000 -0.169 0.000 1.195 12 F CB 0.043 38.990 39.000 -0.089 0.000 1.056 12 F HN 0.677 nan 8.300 nan 0.000 0.562 13 A N -0.801 121.882 122.820 -0.228 0.000 2.594 13 A HA 0.704 5.024 4.320 0.000 0.000 0.296 13 A C -2.035 175.369 177.584 -0.301 0.000 1.061 13 A CA -0.522 51.370 52.037 -0.243 0.000 0.689 13 A CB 0.774 19.751 19.000 -0.038 0.000 1.280 13 A HN 0.017 nan 8.150 nan 0.000 0.406 14 Y N 0.592 120.923 120.300 0.052 0.000 2.387 14 Y HA 0.562 5.112 4.550 0.000 0.000 0.336 14 Y C 0.627 176.586 175.900 0.098 0.000 1.067 14 Y CA -1.047 57.090 58.100 0.062 0.000 1.114 14 Y CB 1.447 39.938 38.460 0.051 0.000 1.208 14 Y HN 0.717 nan 8.280 nan 0.000 0.458 15 I N 2.450 123.202 120.570 0.304 0.000 2.710 15 I HA 0.066 4.237 4.170 0.000 0.000 0.286 15 I C 1.064 177.320 176.117 0.232 0.000 1.181 15 I CA 0.306 61.744 61.300 0.230 0.000 1.430 15 I CB 1.004 39.147 38.000 0.238 0.000 1.367 15 I HN 0.928 nan 8.210 nan 0.000 0.577 16 A N 6.599 129.502 122.820 0.138 0.000 1.873 16 A HA 0.035 4.355 4.320 0.000 0.000 0.215 16 A C 1.461 179.073 177.584 0.047 0.000 1.186 16 A CA 1.743 53.843 52.037 0.104 0.000 0.616 16 A CB -0.463 18.573 19.000 0.059 0.000 0.823 16 A HN 0.787 nan 8.150 nan 0.000 0.442 17 R N -0.061 120.411 120.500 -0.047 0.000 2.732 17 R HA 0.608 4.949 4.340 0.000 0.000 0.278 17 R C -3.078 172.923 176.300 -0.497 0.000 0.976 17 R CA -2.083 53.887 56.100 -0.217 0.000 0.963 17 R CB -0.915 29.282 30.300 -0.172 0.000 1.150 17 R HN 0.252 nan 8.270 nan 0.000 0.478 18 P HA 0.060 nan 4.420 nan 0.000 0.262 18 P C -0.331 176.451 177.300 -0.863 0.000 1.182 18 P CA -0.313 61.703 63.100 -1.807 0.000 0.761 18 P CB 0.390 31.169 31.700 -1.534 0.000 0.795 19 L N 5.640 126.445 121.223 -0.696 0.000 2.453 19 L HA 0.276 4.616 4.340 0.000 0.000 0.261 19 L C -1.880 174.963 176.870 -0.044 0.000 1.179 19 L CA -1.724 53.012 54.840 -0.174 0.000 0.813 19 L CB -0.536 41.537 42.059 0.023 0.000 1.110 19 L HN 0.220 nan 8.230 nan 0.000 0.466 20 P HA 0.165 nan 4.420 nan 0.000 0.271 20 P C 0.333 177.604 177.300 -0.048 0.000 1.220 20 P CA -0.296 62.800 63.100 -0.006 0.000 0.768 20 P CB 0.668 32.391 31.700 0.038 0.000 0.848 21 R N 4.870 125.269 120.500 -0.168 0.000 2.120 21 R HA -0.122 4.219 4.340 0.000 0.000 0.234 21 R C 1.824 177.930 176.300 -0.323 0.000 1.123 21 R CA 2.042 57.874 56.100 -0.447 0.000 0.975 21 R CB -1.351 28.560 30.300 -0.649 0.000 0.866 21 R HN 0.483 nan 8.270 nan 0.000 0.446 22 A N -0.091 122.536 122.820 -0.322 0.000 1.978 22 A HA -0.158 4.162 4.320 0.000 0.000 0.220 22 A C 0.995 178.295 177.584 -0.473 0.000 1.170 22 A CA 1.626 53.406 52.037 -0.429 0.000 0.636 22 A CB -0.586 18.070 19.000 -0.573 0.000 0.810 22 A HN 0.525 nan 8.150 nan 0.000 0.448 23 H N -1.394 117.650 119.070 -0.044 0.000 2.487 23 H HA 0.394 4.950 4.556 0.000 0.000 0.290 23 H C -0.479 174.856 175.328 0.012 0.000 1.081 23 H CA -0.319 55.722 56.048 -0.011 0.000 1.116 23 H CB -0.108 29.653 29.762 -0.000 0.000 1.560 23 H HN 0.364 nan 8.280 nan 0.000 0.548 24 I N 2.273 122.873 120.570 0.051 0.000 2.321 24 I HA 0.074 4.244 4.170 0.000 0.000 0.291 24 I C 1.281 177.450 176.117 0.088 0.000 0.998 24 I CA -0.243 61.110 61.300 0.088 0.000 1.227 24 I CB 1.638 39.660 38.000 0.038 0.000 1.368 24 I HN 0.129 nan 8.210 nan 0.000 0.466 25 K N 5.710 126.186 120.400 0.126 0.000 2.308 25 K HA 0.231 4.551 4.320 0.000 0.000 0.197 25 K C 0.310 176.992 176.600 0.137 0.000 1.049 25 K CA 0.149 56.501 56.287 0.108 0.000 0.991 25 K CB 0.619 33.175 32.500 0.094 0.000 0.836 25 K HN 0.698 nan 8.250 nan 0.000 0.500 26 E N -0.131 120.187 120.200 0.196 0.000 2.402 26 E HA 0.176 4.526 4.350 0.000 0.000 0.270 26 E C -1.553 175.240 176.600 0.322 0.000 1.131 26 E CA -1.054 55.480 56.400 0.223 0.000 0.884 26 E CB 0.815 30.593 29.700 0.130 0.000 1.564 26 E HN 0.113 nan 8.360 nan 0.000 0.456 27 Y N -0.560 119.808 120.300 0.114 0.000 2.638 27 Y HA 0.804 5.354 4.550 0.000 0.000 0.335 27 Y C -1.754 174.133 175.900 -0.021 0.000 1.155 27 Y CA -1.285 56.774 58.100 -0.068 0.000 1.046 27 Y CB 1.507 39.848 38.460 -0.198 0.000 1.303 27 Y HN 0.730 nan 8.280 nan 0.000 0.460 28 F N -0.853 118.898 119.950 -0.332 0.000 2.693 28 F HA 0.700 5.227 4.527 0.000 0.000 0.309 28 F C -2.448 173.202 175.800 -0.251 0.000 1.129 28 F CA -2.017 55.764 58.000 -0.364 0.000 0.948 28 F CB 0.851 39.728 39.000 -0.205 0.000 1.315 28 F HN 0.490 nan 8.300 nan 0.000 0.447 29 Y N 1.127 121.532 120.300 0.174 0.000 2.308 29 Y HA 0.485 5.035 4.550 0.000 0.000 0.329 29 Y C 1.014 177.031 175.900 0.195 0.000 1.111 29 Y CA -0.387 57.760 58.100 0.079 0.000 1.179 29 Y CB 1.490 39.991 38.460 0.068 0.000 1.201 29 Y HN 0.838 nan 8.280 nan 0.000 0.483 30 T N -0.849 113.832 114.554 0.212 0.000 2.856 30 T HA 0.087 4.437 4.350 0.000 0.000 0.306 30 T C 0.529 175.326 174.700 0.161 0.000 1.062 30 T CA -0.882 61.342 62.100 0.207 0.000 1.083 30 T CB 0.971 69.878 68.868 0.066 0.000 0.984 30 T HN 0.652 nan 8.240 nan 0.000 0.542 31 S N 0.725 116.496 115.700 0.118 0.000 2.558 31 S HA 0.233 4.703 4.470 0.000 0.000 0.291 31 S C 1.763 176.389 174.600 0.043 0.000 1.306 31 S CA -0.127 58.114 58.200 0.068 0.000 1.056 31 S CB -0.201 63.025 63.200 0.043 0.000 0.836 31 S HN 1.005 nan 8.310 nan 0.000 0.504 32 G N 3.629 112.447 108.800 0.029 0.000 2.559 32 G HA2 -0.118 3.842 3.960 0.000 0.000 0.216 32 G HA3 -0.118 3.842 3.960 0.000 0.000 0.216 32 G C 1.297 176.206 174.900 0.014 0.000 1.126 32 G CA 0.358 45.467 45.100 0.015 0.000 0.778 32 G HN 0.803 nan 8.290 nan 0.000 0.543 33 K N -0.529 119.882 120.400 0.018 0.000 2.211 33 K HA 0.016 4.337 4.320 0.000 0.000 0.203 33 K C 0.862 177.476 176.600 0.023 0.000 1.050 33 K CA 0.032 56.331 56.287 0.020 0.000 0.945 33 K CB -0.136 32.377 32.500 0.022 0.000 0.732 33 K HN 0.258 nan 8.250 nan 0.000 0.451 34 c N 1.086 119.694 118.600 0.013 0.000 2.676 34 c HA 0.045 4.615 4.570 0.000 0.000 0.416 34 c C 2.048 176.137 174.090 -0.003 0.000 1.299 34 c CA -0.407 55.916 56.329 -0.010 0.000 2.048 34 c CB 0.959 43.428 42.510 -0.068 0.000 2.713 34 c HN 0.423 nan 8.230 nan 0.000 0.624 35 S N 1.646 117.355 115.700 0.015 0.000 2.402 35 S HA -0.065 4.405 4.470 0.000 0.000 0.229 35 S C 0.667 175.276 174.600 0.015 0.000 1.021 35 S CA 1.201 59.424 58.200 0.038 0.000 0.974 35 S CB -0.214 63.044 63.200 0.097 0.000 0.800 35 S HN 0.778 nan 8.310 nan 0.000 0.484 36 N N 1.965 120.642 118.700 -0.039 0.000 2.399 36 N HA 0.362 5.103 4.740 0.000 0.000 0.295 36 N C -2.845 172.671 175.510 0.009 0.000 1.048 36 N CA -1.477 51.564 53.050 -0.016 0.000 0.886 36 N CB 0.961 39.396 38.487 -0.087 0.000 1.185 36 N HN 0.146 nan 8.380 nan 0.000 0.487 37 P HA 0.399 nan 4.420 nan 0.000 0.275 37 P C -1.274 176.106 177.300 0.135 0.000 1.228 37 P CA -0.351 62.795 63.100 0.077 0.000 0.786 37 P CB 1.124 32.858 31.700 0.056 0.000 0.927 38 A N 1.951 124.834 122.820 0.105 0.000 2.605 38 A HA 0.538 4.859 4.320 0.000 0.000 0.294 38 A C -1.443 176.109 177.584 -0.053 0.000 1.062 38 A CA -0.565 51.522 52.037 0.083 0.000 0.682 38 A CB 1.215 20.276 19.000 0.102 0.000 1.278 38 A HN 0.269 nan 8.150 nan 0.000 0.410 39 V N 1.018 120.785 119.914 -0.246 0.000 2.513 39 V HA 0.579 4.700 4.120 0.000 0.000 0.299 39 V C -0.414 175.298 176.094 -0.637 0.000 1.035 39 V CA -0.528 61.429 62.300 -0.573 0.000 0.889 39 V CB 1.677 33.014 31.823 -0.810 0.000 0.988 39 V HN 0.729 nan 8.190 nan 0.000 0.440 40 V N 5.177 124.599 119.914 -0.821 0.000 2.384 40 V HA 0.482 4.602 4.120 0.000 0.000 0.287 40 V C -0.711 174.977 176.094 -0.676 0.000 1.020 40 V CA -0.482 61.351 62.300 -0.778 0.000 0.850 40 V CB 1.336 32.413 31.823 -1.244 0.000 0.987 40 V HN 0.630 nan 8.190 nan 0.000 0.436 41 F N 3.759 123.628 119.950 -0.135 0.000 2.415 41 F HA 0.526 5.053 4.527 0.001 0.000 0.348 41 F C 0.254 176.074 175.800 0.032 0.000 1.119 41 F CA -0.711 57.296 58.000 0.012 0.000 1.069 41 F CB 1.727 40.799 39.000 0.120 0.000 1.124 41 F HN 0.173 nan 8.300 nan 0.000 0.472 42 V N 3.123 123.189 119.914 0.253 0.000 2.383 42 V HA 0.344 4.464 4.120 0.000 0.000 0.275 42 V C 0.300 176.511 176.094 0.194 0.000 1.036 42 V CA -0.800 61.621 62.300 0.201 0.000 0.889 42 V CB 1.185 33.132 31.823 0.206 0.000 0.985 42 V HN 0.870 nan 8.190 nan 0.000 0.459 43 T N 2.753 117.404 114.554 0.162 0.000 2.874 43 T HA 0.313 4.663 4.350 0.000 0.000 0.281 43 T C 1.198 175.966 174.700 0.113 0.000 0.994 43 T CA -0.699 61.486 62.100 0.142 0.000 1.015 43 T CB 1.018 69.959 68.868 0.121 0.000 1.028 43 T HN 0.455 nan 8.240 nan 0.000 0.523 44 R N 0.563 121.128 120.500 0.110 0.000 2.200 44 R HA -0.016 4.324 4.340 0.000 0.000 0.234 44 R C 1.542 177.874 176.300 0.054 0.000 1.127 44 R CA 1.112 57.263 56.100 0.084 0.000 0.989 44 R CB -0.352 30.008 30.300 0.099 0.000 0.869 44 R HN 0.687 nan 8.270 nan 0.000 0.459 45 K N 0.688 121.113 120.400 0.042 0.000 2.437 45 K HA 0.081 4.401 4.320 0.000 0.000 0.198 45 K C -0.107 176.519 176.600 0.044 0.000 1.024 45 K CA -0.192 56.111 56.287 0.027 0.000 1.148 45 K CB 0.221 32.723 32.500 0.003 0.000 0.860 45 K HN 0.089 nan 8.250 nan 0.000 0.515 46 N N 1.384 120.122 118.700 0.064 0.000 2.741 46 N HA -0.220 4.520 4.740 0.000 0.000 0.251 46 N C -0.232 175.327 175.510 0.083 0.000 1.112 46 N CA 0.808 53.904 53.050 0.076 0.000 0.750 46 N CB -0.938 37.586 38.487 0.061 0.000 1.119 46 N HN 0.388 nan 8.380 nan 0.000 0.561 47 R N 1.244 121.794 120.500 0.083 0.000 2.490 47 R HA 0.156 4.496 4.340 0.000 0.000 0.280 47 R C -0.101 176.263 176.300 0.107 0.000 1.077 47 R CA 0.056 56.206 56.100 0.085 0.000 1.065 47 R CB 0.577 30.922 30.300 0.075 0.000 1.003 47 R HN 0.100 nan 8.270 nan 0.000 0.470 48 Q N 3.360 123.221 119.800 0.101 0.000 2.431 48 Q HA 0.245 4.585 4.340 0.000 0.000 0.249 48 Q C -1.008 175.035 176.000 0.072 0.000 1.025 48 Q CA -0.599 55.260 55.803 0.094 0.000 0.835 48 Q CB 2.074 30.881 28.738 0.115 0.000 1.207 48 Q HN 0.352 nan 8.270 nan 0.000 0.490 49 V N 2.526 122.499 119.914 0.098 0.000 2.407 49 V HA 0.176 4.296 4.120 0.000 0.000 0.278 49 V C 0.197 176.347 176.094 0.094 0.000 1.037 49 V CA -0.700 61.678 62.300 0.130 0.000 0.900 49 V CB 1.274 33.227 31.823 0.218 0.000 0.983 49 V HN 0.847 nan 8.190 nan 0.000 0.459 50 c N 4.987 123.638 118.600 0.084 0.000 2.514 50 c HA 0.779 5.349 4.570 0.000 0.000 0.392 50 c C 0.749 174.969 174.090 0.217 0.000 1.294 50 c CA -0.316 56.057 56.329 0.073 0.000 1.957 50 c CB -0.322 42.208 42.510 0.034 0.000 2.541 50 c HN 1.032 nan 8.230 nan 0.000 0.569 51 A N 3.178 126.085 122.820 0.146 0.000 2.498 51 A HA 0.658 4.979 4.320 0.000 0.000 0.298 51 A C -0.653 176.760 177.584 -0.284 0.000 1.075 51 A CA -0.482 51.593 52.037 0.065 0.000 0.714 51 A CB 0.819 19.811 19.000 -0.012 0.000 1.299 51 A HN 0.763 nan 8.150 nan 0.000 0.407 52 N N 1.483 119.759 118.700 -0.708 0.000 2.411 52 N HA 0.273 5.013 4.740 0.000 0.000 0.259 52 N C -1.965 173.184 175.510 -0.602 0.000 1.103 52 N CA -1.865 50.524 53.050 -1.102 0.000 0.954 52 N CB 1.225 39.059 38.487 -1.089 0.000 1.085 52 N HN 0.177 nan 8.380 nan 0.000 0.485 53 P HA -0.098 nan 4.420 nan 0.000 0.218 53 P C 0.817 177.971 177.300 -0.242 0.000 1.146 53 P CA 1.508 64.449 63.100 -0.266 0.000 0.813 53 P CB 0.268 31.910 31.700 -0.096 0.000 0.778 54 E N -0.544 119.504 120.200 -0.253 0.000 2.358 54 E HA 0.087 4.437 4.350 0.000 0.000 0.195 54 E C 1.212 177.691 176.600 -0.203 0.000 1.010 54 E CA 0.947 57.235 56.400 -0.186 0.000 0.856 54 E CB -1.225 28.387 29.700 -0.146 0.000 0.795 54 E HN 0.374 nan 8.360 nan 0.000 0.504 55 K N 1.157 121.376 120.400 -0.301 0.000 2.382 55 K HA 0.276 4.596 4.320 0.000 0.000 0.275 55 K C 1.043 177.460 176.600 -0.305 0.000 1.009 55 K CA 0.313 56.419 56.287 -0.301 0.000 0.970 55 K CB 0.279 32.503 32.500 -0.460 0.000 0.934 55 K HN 0.398 nan 8.250 nan 0.000 0.479 56 K N 1.233 121.547 120.400 -0.143 0.000 2.026 56 K HA -0.128 4.193 4.320 0.000 0.000 0.208 56 K C 2.042 178.594 176.600 -0.081 0.000 1.048 56 K CA 2.130 58.370 56.287 -0.077 0.000 0.929 56 K CB -0.186 32.319 32.500 0.008 0.000 0.713 56 K HN 0.927 nan 8.250 nan 0.000 0.439 57 W N 0.577 121.790 121.300 -0.144 0.000 2.350 57 W HA -0.140 4.520 4.660 0.001 0.000 0.289 57 W C 1.307 177.621 176.519 -0.342 0.000 1.215 57 W CA 0.552 57.743 57.345 -0.257 0.000 1.236 57 W CB -0.969 28.266 29.460 -0.376 0.000 1.130 57 W HN -0.110 nan 8.180 nan 0.000 0.541 58 V N 2.569 121.834 119.914 -1.081 0.000 2.295 58 V HA -0.313 3.808 4.120 0.000 0.000 0.246 58 V C 3.364 179.275 176.094 -0.306 0.000 1.049 58 V CA 3.698 65.461 62.300 -0.895 0.000 1.024 58 V CB -1.705 29.540 31.823 -0.964 0.000 0.648 58 V HN 0.321 nan 8.190 nan 0.000 0.447 59 R N 0.195 120.542 120.500 -0.255 0.000 2.096 59 R HA -0.206 4.134 4.340 0.000 0.000 0.235 59 R C 2.037 178.316 176.300 -0.034 0.000 1.127 59 R CA 1.897 57.922 56.100 -0.125 0.000 0.968 59 R CB -1.113 29.128 30.300 -0.099 0.000 0.861 59 R HN 0.739 nan 8.270 nan 0.000 0.440 60 E N -0.676 119.536 120.200 0.020 0.000 2.077 60 E HA -0.149 4.202 4.350 0.000 0.000 0.193 60 E C 1.962 178.686 176.600 0.207 0.000 0.989 60 E CA 1.263 57.733 56.400 0.116 0.000 0.800 60 E CB -0.208 29.594 29.700 0.169 0.000 0.746 60 E HN 0.668 nan 8.360 nan 0.000 0.452 61 Y N 0.850 121.141 120.300 -0.016 0.000 2.181 61 Y HA -0.165 4.385 4.550 0.000 0.000 0.288 61 Y C 2.144 178.018 175.900 -0.042 0.000 1.146 61 Y CA 0.542 58.623 58.100 -0.033 0.000 1.164 61 Y CB -0.455 37.925 38.460 -0.132 0.000 0.982 61 Y HN 0.045 nan 8.280 nan 0.000 0.515 62 I N -0.058 120.534 120.570 0.037 0.000 2.179 62 I HA -0.365 3.805 4.170 0.000 0.000 0.242 62 I C 1.943 178.007 176.117 -0.088 0.000 1.088 62 I CA 1.648 62.774 61.300 -0.290 0.000 1.357 62 I CB -0.522 37.208 38.000 -0.451 0.000 1.051 62 I HN 0.297 nan 8.210 nan 0.000 0.409 63 N N -0.051 118.641 118.700 -0.014 0.000 2.104 63 N HA -0.218 4.523 4.740 0.000 0.000 0.190 63 N C 1.992 177.525 175.510 0.039 0.000 1.024 63 N CA 1.447 54.512 53.050 0.026 0.000 0.853 63 N CB -0.130 38.373 38.487 0.028 0.000 1.008 63 N HN 0.230 nan 8.380 nan 0.000 0.424 64 S N 1.093 116.812 115.700 0.033 0.000 2.368 64 S HA -0.014 4.456 4.470 0.000 0.000 0.225 64 S C 1.872 176.492 174.600 0.035 0.000 1.030 64 S CA 0.778 58.986 58.200 0.014 0.000 0.999 64 S CB -0.193 62.985 63.200 -0.037 0.000 0.844 64 S HN 0.215 nan 8.310 nan 0.000 0.459 65 L N 0.999 122.264 121.223 0.070 0.000 2.275 65 L HA 0.031 4.371 4.340 0.000 0.000 0.215 65 L C 2.584 179.559 176.870 0.176 0.000 1.119 65 L CA 0.846 55.776 54.840 0.149 0.000 0.790 65 L CB -0.323 41.912 42.059 0.293 0.000 0.919 65 L HN 0.266 nan 8.230 nan 0.000 0.443 66 E N -0.409 119.885 120.200 0.156 0.000 2.230 66 E HA -0.049 4.301 4.350 0.000 0.000 0.192 66 E C 2.120 178.774 176.600 0.090 0.000 0.987 66 E CA 0.701 57.190 56.400 0.148 0.000 0.841 66 E CB 0.078 29.864 29.700 0.142 0.000 0.783 66 E HN 0.386 nan 8.360 nan 0.000 0.481 67 M N 0.473 120.113 119.600 0.066 0.000 2.562 67 M HA 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