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 3dwp_1_D DATA FIRST_RESID 1 DATA SEQUENCE EWTGDARDGM FSGVVITQFH TGQIDNKPYF cIEGKQSAGS SISAcSMKNS DATA SEQUENCE SVWGASFSTL YNQALYFYTT GQPVRIYYEP GVWTYPPFVK ALTSNALVGL DATA SEQUENCE STcTTSTEcF GPDRKKN 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.733 176.600 0.221 0.000 1.382 1 E CA 0.000 56.414 56.400 0.024 0.000 0.976 1 E CB 0.000 29.543 29.700 -0.262 0.000 0.812 2 W N 2.320 123.701 121.300 0.135 0.000 3.479 2 W HA 0.471 5.131 4.660 0.000 0.000 0.304 2 W C 0.418 177.091 176.519 0.256 0.000 1.243 2 W CA 0.040 57.488 57.345 0.172 0.000 1.202 2 W CB 1.297 30.792 29.460 0.060 0.000 1.346 2 W HN 0.537 nan 8.180 nan 0.000 0.539 3 T N 2.712 117.186 114.554 -0.133 0.000 2.680 3 T HA -0.171 4.179 4.350 0.000 0.000 0.268 3 T C 1.406 175.504 174.700 -1.005 0.000 1.033 3 T CA 2.486 64.219 62.100 -0.612 0.000 1.152 3 T CB -0.506 67.964 68.868 -0.664 0.000 0.859 3 T HN 0.670 nan 8.240 nan 0.000 0.452 4 G N 1.528 109.050 108.800 -2.131 0.000 3.262 4 G HA2 0.118 4.078 3.960 0.000 0.000 0.228 4 G HA3 0.118 4.078 3.960 0.000 0.000 0.228 4 G C -0.220 174.137 174.900 -0.905 0.000 1.197 4 G CA -0.369 43.589 45.100 -1.904 0.000 0.819 4 G HN 0.321 nan 8.290 nan 0.000 0.531 5 D N 0.839 121.013 120.400 -0.377 0.000 2.423 5 D HA 0.262 4.902 4.640 0.000 0.000 0.238 5 D C 0.777 177.037 176.300 -0.066 0.000 1.142 5 D CA 0.175 54.159 54.000 -0.026 0.000 0.884 5 D CB 1.360 42.207 40.800 0.079 0.000 1.199 5 D HN 0.112 nan 8.370 nan 0.000 0.438 6 A N 3.715 126.534 122.820 -0.001 0.000 3.026 6 A HA 0.175 4.496 4.320 0.000 0.000 0.272 6 A C 0.473 178.046 177.584 -0.020 0.000 1.782 6 A CA 0.153 52.182 52.037 -0.013 0.000 1.451 6 A CB -0.423 18.587 19.000 0.016 0.000 1.081 6 A HN 0.378 nan 8.150 nan 0.000 0.611 7 R N 0.098 120.568 120.500 -0.050 0.000 2.817 7 R HA 0.326 4.667 4.340 0.000 0.000 0.268 7 R C -1.478 174.756 176.300 -0.109 0.000 1.027 7 R CA -1.126 54.940 56.100 -0.057 0.000 0.928 7 R CB 1.076 31.352 30.300 -0.040 0.000 1.228 7 R HN 0.370 nan 8.270 nan 0.000 0.469 8 D N 0.308 120.638 120.400 -0.116 0.000 2.425 8 D HA 0.382 5.022 4.640 0.000 0.000 0.247 8 D C 0.119 176.156 176.300 -0.438 0.000 1.147 8 D CA 0.955 54.832 54.000 -0.205 0.000 0.879 8 D CB 1.511 42.255 40.800 -0.093 0.000 1.179 8 D HN 0.658 nan 8.370 nan 0.000 0.456 9 G N 0.350 108.649 108.800 -0.836 0.000 2.554 9 G HA2 0.609 4.569 3.960 0.000 0.000 0.306 9 G HA3 0.609 4.569 3.960 0.000 0.000 0.306 9 G C -1.387 173.152 174.900 -0.601 0.000 1.320 9 G CA -0.793 43.934 45.100 -0.622 0.000 0.800 9 G HN 0.460 nan 8.290 nan 0.000 0.481 10 M N -1.165 118.371 119.600 -0.107 0.000 2.470 10 M HA 0.795 5.275 4.480 0.000 0.000 0.285 10 M C -2.032 174.489 176.300 0.368 0.000 1.213 10 M CA -0.782 54.535 55.300 0.028 0.000 0.901 10 M CB 2.625 35.042 32.600 -0.304 0.000 1.718 10 M HN 0.355 nan 8.290 nan 0.000 0.469 11 F N 0.786 120.739 119.950 0.005 0.000 2.507 11 F HA 0.652 5.179 4.527 0.000 0.000 0.325 11 F C -0.162 175.577 175.800 -0.102 0.000 1.116 11 F CA -0.723 57.260 58.000 -0.029 0.000 0.930 11 F CB 2.596 41.586 39.000 -0.017 0.000 1.146 11 F HN 0.714 nan 8.300 nan 0.000 0.447 12 S N 0.938 116.627 115.700 -0.019 0.000 2.638 12 S HA 0.579 5.049 4.470 0.000 0.000 0.298 12 S C 0.375 174.955 174.600 -0.034 0.000 1.111 12 S CA -0.135 58.030 58.200 -0.057 0.000 1.027 12 S CB 1.608 64.753 63.200 -0.092 0.000 1.064 12 S HN 1.087 nan 8.310 nan 0.000 0.525 13 G N 0.537 109.314 108.800 -0.039 0.000 2.305 13 G HA2 -0.198 3.762 3.960 0.000 0.000 0.287 13 G HA3 -0.198 3.762 3.960 0.000 0.000 0.287 13 G C 0.077 174.973 174.900 -0.007 0.000 1.036 13 G CA 0.364 45.446 45.100 -0.031 0.000 0.887 13 G HN 1.333 nan 8.290 nan 0.000 0.505 14 V N -2.565 117.354 119.914 0.008 0.000 2.539 14 V HA 0.819 4.939 4.120 0.000 0.000 0.292 14 V C 0.591 176.696 176.094 0.017 0.000 1.045 14 V CA -1.187 61.135 62.300 0.038 0.000 0.945 14 V CB 2.149 34.021 31.823 0.082 0.000 0.993 14 V HN 0.454 nan 8.190 nan 0.000 0.464 15 V N 6.116 126.050 119.914 0.034 0.000 2.407 15 V HA 0.384 4.504 4.120 0.000 0.000 0.278 15 V C 0.400 176.550 176.094 0.094 0.000 1.037 15 V CA -0.431 61.894 62.300 0.042 0.000 0.900 15 V CB 1.294 33.134 31.823 0.027 0.000 0.983 15 V HN 0.809 nan 8.190 nan 0.000 0.459 16 I N 5.390 126.049 120.570 0.148 0.000 2.494 16 I HA 0.088 4.258 4.170 0.000 0.000 0.289 16 I C 1.459 177.779 176.117 0.338 0.000 1.106 16 I CA 0.372 61.824 61.300 0.252 0.000 1.369 16 I CB 0.880 39.097 38.000 0.362 0.000 1.410 16 I HN 0.855 nan 8.210 nan 0.000 0.523 17 T N 1.566 116.290 114.554 0.283 0.000 2.969 17 T HA 0.213 4.563 4.350 0.000 0.000 0.250 17 T C 0.606 175.513 174.700 0.346 0.000 1.021 17 T CA -0.082 62.195 62.100 0.295 0.000 1.003 17 T CB 0.372 69.333 68.868 0.154 0.000 1.040 17 T HN 0.566 nan 8.240 nan 0.000 0.492 18 Q N -0.186 119.749 119.800 0.224 0.000 2.397 18 Q HA 0.691 5.032 4.340 0.000 0.000 0.275 18 Q C -2.146 173.901 176.000 0.078 0.000 1.090 18 Q CA -0.879 55.000 55.803 0.127 0.000 0.809 18 Q CB 2.898 31.685 28.738 0.081 0.000 1.362 18 Q HN 0.357 nan 8.270 nan 0.000 0.431 19 F N 1.068 120.933 119.950 -0.142 0.000 2.574 19 F HA 0.374 4.901 4.527 0.000 0.000 0.313 19 F C -1.182 174.639 175.800 0.035 0.000 1.130 19 F CA -0.499 57.427 58.000 -0.122 0.000 0.936 19 F CB 1.715 40.438 39.000 -0.462 0.000 1.219 19 F HN 0.683 nan 8.300 nan 0.000 0.445 20 H N 2.274 121.389 119.070 0.075 0.000 2.771 20 H HA 0.553 5.109 4.556 0.000 0.000 0.361 20 H C -1.537 173.876 175.328 0.142 0.000 1.108 20 H CA -0.304 55.812 56.048 0.113 0.000 1.201 20 H CB 2.203 31.990 29.762 0.042 0.000 1.681 20 H HN 0.546 nan 8.280 nan 0.000 0.534 21 T N 3.302 117.548 114.554 -0.514 0.000 2.861 21 T HA 0.703 5.054 4.350 0.000 0.000 0.287 21 T C -0.350 173.804 174.700 -0.909 0.000 1.003 21 T CA 0.153 61.921 62.100 -0.553 0.000 0.977 21 T CB 0.832 69.671 68.868 -0.048 0.000 0.996 21 T HN 0.935 nan 8.240 nan 0.000 0.448 22 G N 2.098 110.200 108.800 -1.163 0.000 2.870 22 G HA2 0.647 4.608 3.960 0.000 0.000 0.299 22 G HA3 0.647 4.608 3.960 0.000 0.000 0.299 22 G C -1.759 172.779 174.900 -0.602 0.000 1.324 22 G CA -0.516 44.108 45.100 -0.794 0.000 0.808 22 G HN 0.747 nan 8.290 nan 0.000 0.535 23 Q N -0.841 118.915 119.800 -0.075 0.000 2.389 23 Q HA 0.718 5.059 4.340 0.000 0.000 0.277 23 Q C -2.000 174.181 176.000 0.302 0.000 1.082 23 Q CA -0.806 55.063 55.803 0.112 0.000 0.810 23 Q CB 2.760 31.507 28.738 0.014 0.000 1.374 23 Q HN 0.594 nan 8.270 nan 0.000 0.422 24 I N 2.991 123.688 120.570 0.212 0.000 2.610 24 I HA 0.220 4.390 4.170 0.000 0.000 0.289 24 I C -1.386 174.701 176.117 -0.050 0.000 1.163 24 I CA -0.142 61.198 61.300 0.068 0.000 1.044 24 I CB 1.703 39.698 38.000 -0.008 0.000 1.251 24 I HN 0.901 nan 8.210 nan 0.000 0.424 25 D N 5.484 125.841 120.400 -0.072 0.000 2.697 25 D HA -0.270 4.371 4.640 0.000 0.000 0.235 25 D C 0.504 176.763 176.300 -0.069 0.000 1.167 25 D CA 1.653 55.598 54.000 -0.090 0.000 0.656 25 D CB -0.726 39.994 40.800 -0.134 0.000 1.025 25 D HN 0.887 nan 8.370 nan 0.000 0.419 26 N N -1.260 117.411 118.700 -0.048 0.000 2.863 26 N HA -0.225 4.515 4.740 0.000 0.000 0.245 26 N C -1.180 174.292 175.510 -0.063 0.000 1.001 26 N CA 1.545 54.567 53.050 -0.047 0.000 0.901 26 N CB -0.102 38.358 38.487 -0.045 0.000 1.124 26 N HN 0.368 nan 8.380 nan 0.000 0.582 27 K N 0.420 120.779 120.400 -0.069 0.000 2.394 27 K HA 0.484 4.804 4.320 0.000 0.000 0.260 27 K C -2.583 173.963 176.600 -0.089 0.000 0.967 27 K CA -1.886 54.335 56.287 -0.110 0.000 0.855 27 K CB 1.436 33.856 32.500 -0.133 0.000 1.101 27 K HN 0.029 nan 8.250 nan 0.000 0.433 28 P HA 0.086 nan 4.420 nan 0.000 0.268 28 P C -0.961 176.203 177.300 -0.227 0.000 1.205 28 P CA 0.061 63.038 63.100 -0.204 0.000 0.771 28 P CB 0.174 31.729 31.700 -0.241 0.000 0.858 29 Y N 1.138 121.404 120.300 -0.056 0.000 2.655 29 Y HA 0.817 5.367 4.550 0.000 0.000 0.336 29 Y C -1.330 174.764 175.900 0.323 0.000 1.154 29 Y CA -1.754 56.401 58.100 0.092 0.000 1.055 29 Y CB 1.110 39.514 38.460 -0.093 0.000 1.295 29 Y HN 0.397 nan 8.280 nan 0.000 0.465 30 F N -0.860 119.309 119.950 0.365 0.000 2.626 30 F HA 0.885 5.413 4.527 0.001 0.000 0.311 30 F C -1.741 174.163 175.800 0.172 0.000 1.088 30 F CA -1.562 56.508 58.000 0.117 0.000 0.949 30 F CB 1.457 40.542 39.000 0.142 0.000 1.322 30 F HN 0.768 nan 8.300 nan 0.000 0.461 31 c N 2.672 121.293 118.600 0.035 0.000 2.797 31 c HA 0.858 5.428 4.570 0.000 0.000 0.306 31 c C -0.258 173.750 174.090 -0.136 0.000 1.207 31 c CA -0.975 55.318 56.329 -0.061 0.000 1.507 31 c CB 1.323 43.882 42.510 0.081 0.000 2.028 31 c HN 0.927 nan 8.230 nan 0.000 0.475 32 I N -0.561 119.941 120.570 -0.113 0.000 2.892 32 I HA 0.760 4.930 4.170 0.000 0.000 0.306 32 I C -0.781 175.316 176.117 -0.034 0.000 1.078 32 I CA -0.378 60.867 61.300 -0.093 0.000 1.032 32 I CB 1.953 39.945 38.000 -0.013 0.000 1.229 32 I HN 0.540 nan 8.210 nan 0.000 0.435 33 E N 2.213 122.417 120.200 0.007 0.000 2.293 33 E HA 0.711 5.062 4.350 0.000 0.000 0.270 33 E C -1.389 175.240 176.600 0.047 0.000 0.879 33 E CA -0.711 55.689 56.400 -0.001 0.000 0.756 33 E CB 2.583 32.277 29.700 -0.009 0.000 1.208 33 E HN 1.018 nan 8.360 nan 0.000 0.428 34 G N 2.815 111.628 108.800 0.022 0.000 2.659 34 G HA2 0.480 4.440 3.960 0.000 0.000 0.296 34 G HA3 0.480 4.440 3.960 0.000 0.000 0.296 34 G C -1.133 173.794 174.900 0.046 0.000 1.369 34 G CA -0.592 44.541 45.100 0.055 0.000 0.937 34 G HN 0.261 nan 8.290 nan 0.000 0.485 35 K N 1.081 121.517 120.400 0.060 0.000 2.203 35 K HA 0.385 4.705 4.320 0.000 0.000 0.251 35 K C -0.112 176.528 176.600 0.067 0.000 0.944 35 K CA -0.591 55.734 56.287 0.064 0.000 0.829 35 K CB 2.760 35.288 32.500 0.046 0.000 1.125 35 K HN 0.617 nan 8.250 nan 0.000 0.430 36 Q N 0.109 119.956 119.800 0.077 0.000 2.396 36 Q HA 0.132 4.472 4.340 0.000 0.000 0.221 36 Q C 1.138 177.150 176.000 0.019 0.000 1.025 36 Q CA -0.174 55.655 55.803 0.042 0.000 0.946 36 Q CB 0.735 29.488 28.738 0.026 0.000 1.224 36 Q HN 0.552 nan 8.270 nan 0.000 0.539 37 S N 0.508 116.210 115.700 0.002 0.000 2.374 37 S HA -0.227 4.243 4.470 0.000 0.000 0.227 37 S C 1.579 176.178 174.600 -0.002 0.000 1.037 37 S CA 1.463 59.662 58.200 -0.002 0.000 1.024 37 S CB -0.262 62.932 63.200 -0.011 0.000 0.861 37 S HN 0.706 nan 8.310 nan 0.000 0.456 38 A N -0.009 122.807 122.820 -0.006 0.000 2.235 38 A HA 0.453 4.773 4.320 0.000 0.000 0.208 38 A C 1.741 179.327 177.584 0.004 0.000 1.172 38 A CA 1.092 53.126 52.037 -0.006 0.000 0.786 38 A CB -0.732 18.257 19.000 -0.018 0.000 0.804 38 A HN 0.885 nan 8.150 nan 0.000 0.479 39 G N -1.506 107.303 108.800 0.015 0.000 2.213 39 G HA2 -0.216 3.745 3.960 0.000 0.000 0.226 39 G HA3 -0.216 3.745 3.960 0.000 0.000 0.226 39 G C 0.482 175.404 174.900 0.038 0.000 0.992 39 G CA 0.261 45.375 45.100 0.022 0.000 0.632 39 G HN 0.614 nan 8.290 nan 0.000 0.511 40 S N 0.554 116.285 115.700 0.052 0.000 2.546 40 S HA 0.492 4.962 4.470 0.000 0.000 0.290 40 S C 0.576 175.267 174.600 0.151 0.000 1.290 40 S CA 0.905 59.168 58.200 0.105 0.000 1.069 40 S CB 1.198 64.466 63.200 0.114 0.000 0.846 40 S HN 1.076 nan 8.310 nan 0.000 0.495 41 S N 2.738 118.511 115.700 0.122 0.000 2.549 41 S HA 0.769 5.239 4.470 0.000 0.000 0.297 41 S C -0.832 173.697 174.600 -0.119 0.000 1.115 41 S CA -0.789 57.428 58.200 0.028 0.000 1.059 41 S CB 0.808 64.001 63.200 -0.012 0.000 1.046 41 S HN 0.587 nan 8.310 nan 0.000 0.506 42 I N 2.645 123.070 120.570 -0.240 0.000 2.607 42 I HA 0.578 4.748 4.170 0.000 0.000 0.290 42 I C -1.011 174.918 176.117 -0.313 0.000 1.129 42 I CA 0.209 61.194 61.300 -0.525 0.000 1.042 42 I CB 2.195 39.626 38.000 -0.948 0.000 1.242 42 I HN 0.629 nan 8.210 nan 0.000 0.421 43 S N 5.380 120.890 115.700 -0.316 0.000 2.532 43 S HA 0.998 5.468 4.470 0.000 0.000 0.301 43 S C -0.946 173.542 174.600 -0.186 0.000 1.083 43 S CA -0.506 57.579 58.200 -0.193 0.000 1.025 43 S CB 1.784 64.900 63.200 -0.139 0.000 1.056 43 S HN 0.920 nan 8.310 nan 0.000 0.494 44 A N 1.136 123.902 122.820 -0.089 0.000 2.566 44 A HA 0.684 5.004 4.320 0.000 0.000 0.297 44 A C -1.022 176.565 177.584 0.005 0.000 1.059 44 A CA -0.630 51.401 52.037 -0.010 0.000 0.691 44 A CB 0.587 19.580 19.000 -0.012 0.000 1.282 44 A HN 0.842 nan 8.150 nan 0.000 0.401 45 c N 0.553 119.244 118.600 0.151 0.000 2.529 45 c HA 0.920 5.491 4.570 0.000 0.000 0.329 45 c C 0.636 174.788 174.090 0.103 0.000 1.194 45 c CA -0.612 55.740 56.329 0.039 0.000 1.779 45 c CB 1.606 44.172 42.510 0.093 0.000 2.322 45 c HN 0.960 nan 8.230 nan 0.000 0.500 46 S N 2.057 117.614 115.700 -0.239 0.000 2.532 46 S HA 0.750 5.220 4.470 0.000 0.000 0.299 46 S C -1.001 173.749 174.600 0.251 0.000 1.105 46 S CA -0.415 57.835 58.200 0.082 0.000 1.018 46 S CB 0.751 63.936 63.200 -0.025 0.000 1.021 46 S HN 0.793 nan 8.310 nan 0.000 0.483 47 M N 4.809 124.563 119.600 0.256 0.000 2.321 47 M HA 0.460 4.941 4.480 0.000 0.000 0.315 47 M C -0.706 175.549 176.300 -0.075 0.000 1.052 47 M CA -0.666 54.620 55.300 -0.025 0.000 0.936 47 M CB 1.484 33.853 32.600 -0.385 0.000 1.639 47 M HN 0.683 nan 8.290 nan 0.000 0.433 48 K N 3.901 123.959 120.400 -0.569 0.000 2.416 48 K HA 0.085 4.405 4.320 0.000 0.000 0.283 48 K C -0.181 176.323 176.600 -0.160 0.000 1.037 48 K CA 0.762 56.740 56.287 -0.515 0.000 0.995 48 K CB 0.037 31.989 32.500 -0.913 0.000 0.938 48 K HN 0.958 nan 8.250 nan 0.000 0.475 49 N N 1.315 120.007 118.700 -0.014 0.000 2.741 49 N HA -0.178 4.562 4.740 0.000 0.000 0.251 49 N C -1.572 173.960 175.510 0.037 0.000 1.112 49 N CA 0.842 53.901 53.050 0.014 0.000 0.750 49 N CB -0.575 37.899 38.487 -0.022 0.000 1.119 49 N HN 0.405 nan 8.380 nan 0.000 0.561 50 S N 0.134 115.894 115.700 0.100 0.000 2.594 50 S HA 0.736 5.206 4.470 0.000 0.000 0.296 50 S C -0.047 174.719 174.600 0.276 0.000 1.124 50 S CA -0.051 58.247 58.200 0.163 0.000 1.011 50 S CB 2.204 65.493 63.200 0.149 0.000 1.016 50 S HN 0.780 nan 8.310 nan 0.000 0.485 51 S N 1.123 116.913 115.700 0.150 0.000 3.983 51 S HA -0.201 4.270 4.470 0.000 0.000 0.638 51 S C 0.959 175.520 174.600 -0.064 0.000 1.663 51 S CA 0.037 58.258 58.200 0.035 0.000 1.838 51 S CB -1.860 61.337 63.200 -0.004 0.000 0.328 51 S HN 1.575 nan 8.310 nan 0.000 1.784 52 V N -2.325 117.434 119.914 -0.258 0.000 2.490 52 V HA 0.030 4.150 4.120 0.000 0.000 0.250 52 V C 2.100 177.964 176.094 -0.384 0.000 1.061 52 V CA 2.181 64.203 62.300 -0.464 0.000 1.064 52 V CB -1.449 29.841 31.823 -0.887 0.000 0.670 52 V HN 0.781 nan 8.190 nan 0.000 0.461 53 W N 1.460 122.791 121.300 0.052 0.000 3.256 53 W HA 0.498 5.158 4.660 0.000 0.000 0.269 53 W C 2.292 178.915 176.519 0.173 0.000 1.310 53 W CA 0.125 57.531 57.345 0.101 0.000 1.673 53 W CB -0.518 28.994 29.460 0.086 0.000 1.115 53 W HN 0.254 nan 8.180 nan 0.000 0.686 54 G N 0.976 109.956 108.800 0.301 0.000 2.462 54 G HA2 -0.212 3.748 3.960 0.000 0.000 0.220 54 G HA3 -0.212 3.748 3.960 0.000 0.000 0.220 54 G C 1.681 176.740 174.900 0.264 0.000 1.121 54 G CA 1.063 46.326 45.100 0.271 0.000 0.758 54 G HN 0.308 nan 8.290 nan 0.000 0.559 55 A N 0.208 123.160 122.820 0.219 0.000 2.119 55 A HA 0.209 4.529 4.320 0.000 0.000 0.217 55 A C 2.446 180.176 177.584 0.243 0.000 1.153 55 A CA 1.756 53.908 52.037 0.192 0.000 0.692 55 A CB -0.122 18.956 19.000 0.130 0.000 0.799 55 A HN 0.259 nan 8.150 nan 0.000 0.458 56 S N -1.429 114.457 115.700 0.311 0.000 2.548 56 S HA 0.107 4.578 4.470 0.000 0.000 0.215 56 S C 1.218 176.029 174.600 0.352 0.000 0.976 56 S CA -0.008 58.377 58.200 0.310 0.000 0.908 56 S CB -0.453 62.952 63.200 0.342 0.000 0.781 56 S HN 0.613 nan 8.310 nan 0.000 0.519 57 F N 3.203 123.319 119.950 0.277 0.000 2.032 57 F HA -0.299 4.229 4.527 0.000 0.000 0.297 57 F C 2.341 178.356 175.800 0.359 0.000 1.125 57 F CA 2.040 60.241 58.000 0.335 0.000 1.202 57 F CB -0.894 38.261 39.000 0.257 0.000 0.958 57 F HN 0.131 nan 8.300 nan 0.000 0.491 58 S N -0.459 115.304 115.700 0.105 0.000 2.359 58 S HA -0.219 4.251 4.470 0.000 0.000 0.224 58 S C 1.941 176.557 174.600 0.028 0.000 1.035 58 S CA 1.875 60.067 58.200 -0.012 0.000 1.018 58 S CB -0.805 62.471 63.200 0.126 0.000 0.876 58 S HN 0.567 nan 8.310 nan 0.000 0.448 59 T N 2.709 117.315 114.554 0.087 0.000 2.708 59 T HA 0.034 4.384 4.350 0.000 0.000 0.266 59 T C 1.775 176.516 174.700 0.068 0.000 1.037 59 T CA 0.994 63.138 62.100 0.073 0.000 1.146 59 T CB -0.403 68.525 68.868 0.101 0.000 0.865 59 T HN 0.237 nan 8.240 nan 0.000 0.435 60 L N -0.398 120.914 121.223 0.148 0.000 2.093 60 L HA -0.048 4.292 4.340 0.000 0.000 0.208 60 L C 2.380 179.313 176.870 0.104 0.000 1.085 60 L CA 1.340 56.321 54.840 0.235 0.000 0.755 60 L CB -0.572 41.736 42.059 0.416 0.000 0.904 60 L HN 0.273 nan 8.230 nan 0.000 0.435 61 Y N 1.378 121.514 120.300 -0.273 0.000 2.097 61 Y HA -0.309 4.241 4.550 0.000 0.000 0.282 61 Y C 2.505 178.152 175.900 -0.422 0.000 1.152 61 Y CA 1.879 59.446 58.100 -0.888 0.000 1.136 61 Y CB -0.326 37.590 38.460 -0.906 0.000 0.975 61 Y HN 0.178 nan 8.280 nan 0.000 0.498 62 N N 0.273 118.804 118.700 -0.282 0.000 2.061 62 N HA -0.229 4.511 4.740 0.000 0.000 0.193 62 N C 1.861 177.221 175.510 -0.250 0.000 1.030 62 N CA 1.814 54.714 53.050 -0.250 0.000 0.856 62 N CB -0.596 37.844 38.487 -0.078 0.000 1.023 62 N HN 0.468 nan 8.380 nan 0.000 0.424 63 Q N 0.318 120.001 119.800 -0.195 0.000 2.137 63 Q HA 0.203 4.543 4.340 0.000 0.000 0.198 63 Q C 1.840 177.721 176.000 -0.198 0.000 0.960 63 Q CA 1.353 56.996 55.803 -0.266 0.000 0.847 63 Q CB -0.410 28.227 28.738 -0.168 0.000 0.915 63 Q HN 0.339 nan 8.270 nan 0.000 0.448 64 A N 0.241 123.064 122.820 0.004 0.000 1.865 64 A HA -0.170 4.150 4.320 0.000 0.000 0.217 64 A C 1.995 179.735 177.584 0.261 0.000 1.191 64 A CA 1.586 53.762 52.037 0.231 0.000 0.623 64 A CB -0.964 18.173 19.000 0.228 0.000 0.826 64 A HN 0.453 nan 8.150 nan 0.000 0.444 65 L N -1.694 119.495 121.223 -0.058 0.000 2.083 65 L HA -0.147 4.194 4.340 0.000 0.000 0.209 65 L C 2.288 179.102 176.870 -0.094 0.000 1.083 65 L CA 2.268 56.935 54.840 -0.288 0.000 0.752 65 L CB -0.861 40.736 42.059 -0.769 0.000 0.899 65 L HN 0.541 nan 8.230 nan 0.000 0.433 66 Y N -0.796 119.369 120.300 -0.224 0.000 2.081 66 Y HA -0.341 4.210 4.550 0.000 0.000 0.280 66 Y C 2.170 178.042 175.900 -0.047 0.000 1.163 66 Y CA 2.214 60.191 58.100 -0.204 0.000 1.135 66 Y CB -0.445 37.797 38.460 -0.364 0.000 0.970 66 Y HN 0.197 nan 8.280 nan 0.000 0.498 67 F N -1.342 118.714 119.950 0.176 0.000 2.234 67 F HA -0.145 4.383 4.527 0.000 0.000 0.299 67 F C 2.265 178.097 175.800 0.054 0.000 1.087 67 F CA 0.972 59.039 58.000 0.113 0.000 1.340 67 F CB -1.573 37.551 39.000 0.207 0.000 1.031 67 F HN 0.217 nan 8.300 nan 0.000 0.500 68 Y N 1.124 121.540 120.300 0.193 0.000 2.224 68 Y HA -0.249 4.301 4.550 0.000 0.000 0.289 68 Y C 2.363 178.252 175.900 -0.019 0.000 1.146 68 Y CA 2.135 60.298 58.100 0.105 0.000 1.182 68 Y CB -0.865 37.668 38.460 0.122 0.000 0.983 68 Y HN -0.005 nan 8.280 nan 0.000 0.524 69 T N -0.732 113.697 114.554 -0.208 0.000 2.674 69 T HA -0.208 4.142 4.350 0.000 0.000 0.265 69 T C 1.927 176.441 174.700 -0.310 0.000 1.039 69 T CA 2.509 64.416 62.100 -0.321 0.000 1.150 69 T CB -0.925 67.778 68.868 -0.275 0.000 0.864 69 T HN 0.647 nan 8.240 nan 0.000 0.427 70 T N -0.518 113.862 114.554 -0.290 0.000 2.904 70 T HA 0.194 4.544 4.350 0.000 0.000 0.267 70 T C 1.940 176.565 174.700 -0.125 0.000 1.059 70 T CA 1.225 63.202 62.100 -0.206 0.000 1.137 70 T CB -0.819 67.942 68.868 -0.180 0.000 0.879 70 T HN 0.663 nan 8.240 nan 0.000 0.467 71 G N 2.103 110.843 108.800 -0.100 0.000 2.160 71 G HA2 -0.284 3.677 3.960 0.000 0.000 0.251 71 G HA3 -0.284 3.677 3.960 0.000 0.000 0.251 71 G C -0.108 174.773 174.900 -0.033 0.000 1.008 71 G CA 0.302 45.355 45.100 -0.078 0.000 0.724 71 G HN 1.134 nan 8.290 nan 0.000 0.514 72 Q N -0.202 119.594 119.800 -0.008 0.000 2.354 72 Q HA 0.576 4.917 4.340 0.000 0.000 0.244 72 Q C -2.684 173.275 176.000 -0.068 0.000 0.969 72 Q CA -1.890 53.900 55.803 -0.022 0.000 0.885 72 Q CB 1.078 29.824 28.738 0.013 0.000 1.241 72 Q HN 0.214 nan 8.270 nan 0.000 0.461 73 P HA 0.055 nan 4.420 nan 0.000 0.276 73 P C -0.857 176.351 177.300 -0.154 0.000 1.243 73 P CA -0.196 62.856 63.100 -0.080 0.000 0.768 73 P CB 1.020 32.692 31.700 -0.047 0.000 0.856 74 V N 1.281 121.087 119.914 -0.181 0.000 3.126 74 V HA 0.647 4.768 4.120 0.000 0.000 0.314 74 V C -0.350 175.671 176.094 -0.122 0.000 1.138 74 V CA -1.452 60.689 62.300 -0.266 0.000 1.034 74 V CB 2.298 33.780 31.823 -0.567 0.000 1.075 74 V HN 0.356 nan 8.190 nan 0.000 0.442 75 R N 1.765 122.202 120.500 -0.105 0.000 2.265 75 R HA 0.571 4.912 4.340 0.000 0.000 0.319 75 R C -1.095 175.163 176.300 -0.070 0.000 1.006 75 R CA -0.724 55.304 56.100 -0.121 0.000 0.880 75 R CB 1.031 31.186 30.300 -0.242 0.000 1.077 75 R HN 0.750 nan 8.270 nan 0.000 0.454 76 I N 6.001 126.557 120.570 -0.024 0.000 2.312 76 I HA 0.155 4.325 4.170 0.000 0.000 0.291 76 I C -0.435 175.692 176.117 0.017 0.000 1.031 76 I CA -0.617 60.722 61.300 0.065 0.000 1.293 76 I CB 0.351 38.398 38.000 0.078 0.000 1.403 76 I HN 0.594 nan 8.210 nan 0.000 0.484 77 Y N 7.542 127.876 120.300 0.056 0.000 2.313 77 Y HA 0.427 4.978 4.550 0.000 0.000 0.332 77 Y C 0.167 176.026 175.900 -0.068 0.000 1.071 77 Y CA -0.372 57.691 58.100 -0.061 0.000 1.169 77 Y CB 0.914 39.267 38.460 -0.179 0.000 1.192 77 Y HN 0.532 nan 8.280 nan 0.000 0.487 78 Y N -0.818 119.436 120.300 -0.076 0.000 2.615 78 Y HA 0.679 5.229 4.550 0.000 0.000 0.341 78 Y C -1.356 174.416 175.900 -0.215 0.000 1.089 78 Y CA -1.726 56.267 58.100 -0.180 0.000 1.049 78 Y CB 1.651 40.024 38.460 -0.145 0.000 1.296 78 Y HN 0.524 nan 8.280 nan 0.000 0.470 79 E N 3.880 123.964 120.200 -0.193 0.000 2.182 79 E HA 0.458 4.808 4.350 0.000 0.000 0.258 79 E C -2.852 173.753 176.600 0.009 0.000 0.879 79 E CA -2.806 53.498 56.400 -0.159 0.000 0.754 79 E CB 1.740 31.364 29.700 -0.125 0.000 1.162 79 E HN 0.445 nan 8.360 nan 0.000 0.419 80 P HA 0.136 nan 4.420 nan 0.000 0.272 80 P C 0.532 177.827 177.300 -0.009 0.000 1.223 80 P CA 0.652 63.809 63.100 0.094 0.000 0.784 80 P CB 0.910 32.697 31.700 0.144 0.000 0.923 81 G N 0.530 109.311 108.800 -0.031 0.000 2.143 81 G HA2 -0.250 3.710 3.960 0.000 0.000 0.249 81 G HA3 -0.250 3.710 3.960 0.000 0.000 0.249 81 G C 0.707 175.537 174.900 -0.116 0.000 0.981 81 G CA 0.124 45.199 45.100 -0.043 0.000 0.665 81 G HN 0.389 nan 8.290 nan 0.000 0.528 82 V N -0.878 118.868 119.914 -0.279 0.000 2.346 82 V HA 0.144 4.265 4.120 0.000 0.000 0.244 82 V C 1.528 177.341 176.094 -0.468 0.000 1.037 82 V CA 1.618 63.615 62.300 -0.506 0.000 1.029 82 V CB -0.297 31.011 31.823 -0.859 0.000 0.663 82 V HN 0.452 nan 8.190 nan 0.000 0.454 83 W N 0.299 121.599 121.300 0.001 0.000 2.315 83 W HA 0.438 5.098 4.660 0.000 0.000 0.316 83 W C 1.126 177.640 176.519 -0.008 0.000 1.211 83 W CA 0.096 57.395 57.345 -0.076 0.000 1.201 83 W CB 0.578 29.954 29.460 -0.140 0.000 1.184 83 W HN 0.071 nan 8.180 nan 0.000 0.544 84 T N -2.126 112.559 114.554 0.218 0.000 2.966 84 T HA -0.008 4.342 4.350 0.000 0.000 0.254 84 T C 0.015 174.825 174.700 0.184 0.000 0.961 84 T CA -0.213 61.979 62.100 0.153 0.000 0.915 84 T CB -0.530 68.397 68.868 0.099 0.000 1.186 84 T HN 0.211 nan 8.240 nan 0.000 0.505 85 Y N 4.956 125.285 120.300 0.049 0.000 2.770 85 Y HA 0.258 4.809 4.550 0.000 0.000 0.342 85 Y C -1.871 174.092 175.900 0.105 0.000 1.221 85 Y CA -2.658 55.471 58.100 0.048 0.000 1.560 85 Y CB 0.738 39.198 38.460 0.001 0.000 1.213 85 Y HN 0.038 nan 8.280 nan 0.000 0.525 86 P HA -0.096 nan 4.420 nan 0.000 0.215 86 P C -1.369 175.773 177.300 -0.264 0.000 1.153 86 P CA 1.542 64.539 63.100 -0.172 0.000 0.853 86 P CB -0.413 31.216 31.700 -0.119 0.000 0.788 87 P HA -0.191 nan 4.420 nan 0.000 0.215 87 P C 1.516 178.697 177.300 -0.198 0.000 1.157 87 P CA 1.094 63.968 63.100 -0.377 0.000 0.868 87 P CB -0.519 30.867 31.700 -0.524 0.000 0.788 88 F N 0.277 120.044 119.950 -0.304 0.000 2.065 88 F HA -0.258 4.269 4.527 0.000 0.000 0.298 88 F C 2.024 177.766 175.800 -0.097 0.000 1.112 88 F CA 1.525 59.455 58.000 -0.117 0.000 1.212 88 F CB -0.767 38.229 39.000 -0.007 0.000 0.975 88 F HN -0.305 nan 8.300 nan 0.000 0.476 89 V N 0.605 120.652 119.914 0.220 0.000 2.332 89 V HA -0.336 3.784 4.120 0.000 0.000 0.248 89 V C 2.432 178.521 176.094 -0.009 0.000 1.055 89 V CA 2.334 64.725 62.300 0.150 0.000 1.038 89 V CB -0.798 31.110 31.823 0.142 0.000 0.651 89 V HN 0.334 nan 8.190 nan 0.000 0.450 90 K N 0.208 120.574 120.400 -0.056 0.000 2.025 90 K HA -0.129 4.192 4.320 0.000 0.000 0.207 90 K C 2.231 178.764 176.600 -0.112 0.000 1.049 90 K CA 1.482 57.722 56.287 -0.078 0.000 0.933 90 K CB -0.311 32.139 32.500 -0.084 0.000 0.714 90 K HN 0.414 nan 8.250 nan 0.000 0.438 91 A N 0.664 123.388 122.820 -0.159 0.000 1.972 91 A HA -0.047 4.273 4.320 0.000 0.000 0.219 91 A C 1.702 179.136 177.584 -0.250 0.000 1.169 91 A CA 1.243 53.158 52.037 -0.202 0.000 0.635 91 A CB -0.089 18.769 19.000 -0.237 0.000 0.810 91 A HN 0.299 nan 8.150 nan 0.000 0.446 92 L N -4.230 116.815 121.223 -0.296 0.000 3.776 92 L HA 0.403 4.743 4.340 0.000 0.000 0.190 92 L C 0.557 177.337 176.870 -0.150 0.000 1.238 92 L CA 0.519 55.173 54.840 -0.309 0.000 1.153 92 L CB 0.671 42.360 42.059 -0.618 0.000 1.662 92 L HN 0.204 nan 8.230 nan 0.000 0.759 93 T N -1.990 112.533 114.554 -0.052 0.000 2.831 93 T HA 0.149 4.500 4.350 0.000 0.000 0.333 93 T C -0.013 174.871 174.700 0.307 0.000 1.684 93 T CA 0.123 62.271 62.100 0.080 0.000 1.049 93 T CB 1.233 70.121 68.868 0.032 0.000 1.518 93 T HN 0.335 nan 8.240 nan 0.000 0.491 94 S N 1.708 117.543 115.700 0.224 0.000 2.501 94 S HA 0.156 4.626 4.470 0.000 0.000 0.220 94 S C 0.585 175.251 174.600 0.109 0.000 0.997 94 S CA -0.090 58.256 58.200 0.243 0.000 0.919 94 S CB -0.262 62.999 63.200 0.102 0.000 0.778 94 S HN 0.630 nan 8.310 nan 0.000 0.523 95 N N 3.274 122.045 118.700 0.119 0.000 2.452 95 N HA 0.421 5.161 4.740 0.000 0.000 0.266 95 N C -0.261 175.313 175.510 0.106 0.000 1.209 95 N CA 0.388 53.470 53.050 0.053 0.000 0.929 95 N CB 0.965 39.441 38.487 -0.018 0.000 1.063 95 N HN 0.518 nan 8.380 nan 0.000 0.472 96 A N 2.174 124.927 122.820 -0.112 0.000 2.354 96 A HA 0.327 4.648 4.320 0.000 0.000 0.269 96 A C 0.068 177.635 177.584 -0.028 0.000 1.109 96 A CA -0.570 51.455 52.037 -0.020 0.000 0.800 96 A CB 0.274 19.102 19.000 -0.287 0.000 1.045 96 A HN 0.634 nan 8.150 nan 0.000 0.489 97 L N 3.662 124.911 121.223 0.043 0.000 2.319 97 L HA 0.450 4.790 4.340 0.000 0.000 0.280 97 L C 0.804 177.595 176.870 -0.131 0.000 1.099 97 L CA 0.594 55.431 54.840 -0.005 0.000 0.828 97 L CB 1.463 43.543 42.059 0.035 0.000 1.150 97 L HN 0.767 nan 8.230 nan 0.000 0.442 98 V N 1.974 121.732 119.914 -0.260 0.000 3.502 98 V HA 0.825 4.946 4.120 0.000 0.000 0.288 98 V C 0.411 176.335 176.094 -0.283 0.000 1.461 98 V CA 0.599 62.552 62.300 -0.578 0.000 1.029 98 V CB -0.043 30.873 31.823 -1.513 0.000 0.843 98 V HN 0.926 nan 8.190 nan 0.000 0.438 99 G N -0.065 108.703 108.800 -0.055 0.000 2.441 99 G HA2 0.608 4.569 3.960 0.000 0.000 0.294 99 G HA3 0.608 4.569 3.960 0.000 0.000 0.294 99 G C -2.140 172.944 174.900 0.308 0.000 1.393 99 G CA -0.646 44.454 45.100 0.000 0.000 0.796 99 G HN 0.304 nan 8.290 nan 0.000 0.494 100 L N -0.256 121.172 121.223 0.341 0.000 2.466 100 L HA 0.797 5.137 4.340 0.000 0.000 0.258 100 L C -0.389 176.757 176.870 0.461 0.000 0.973 100 L CA -0.833 54.283 54.840 0.460 0.000 0.826 100 L CB 2.642 45.016 42.059 0.525 0.000 1.372 100 L HN 0.599 nan 8.230 nan 0.000 0.409 101 S N -0.507 115.414 115.700 0.368 0.000 2.536 101 S HA 0.520 4.990 4.470 0.000 0.000 0.271 101 S C -0.501 174.153 174.600 0.091 0.000 1.134 101 S CA -0.752 57.634 58.200 0.311 0.000 0.897 101 S CB 2.158 65.548 63.200 0.317 0.000 1.094 101 S HN 0.733 nan 8.310 nan 0.000 0.473 102 T N -0.525 114.129 114.554 0.167 0.000 2.856 102 T HA 0.480 4.830 4.350 0.000 0.000 0.306 102 T C 0.102 174.834 174.700 0.054 0.000 1.062 102 T CA -0.312 61.801 62.100 0.022 0.000 1.083 102 T CB -0.084 68.867 68.868 0.139 0.000 0.984 102 T HN 0.586 nan 8.240 nan 0.000 0.542 103 c N 1.963 120.561 118.600 -0.005 0.000 2.561 103 c HA 0.652 5.222 4.570 0.000 0.000 0.319 103 c C 2.017 176.118 174.090 0.018 0.000 1.198 103 c CA -0.101 56.236 56.329 0.013 0.000 1.665 103 c CB 1.609 44.103 42.510 -0.026 0.000 2.258 103 c HN 1.147 nan 8.230 nan 0.000 0.493 104 T N -1.724 112.847 114.554 0.028 0.000 3.039 104 T HA 0.142 4.492 4.350 0.000 0.000 0.250 104 T C 0.718 175.422 174.700 0.006 0.000 1.052 104 T CA 1.114 63.225 62.100 0.018 0.000 1.125 104 T CB -0.125 68.757 68.868 0.024 0.000 0.908 104 T HN 0.833 nan 8.240 nan 0.000 0.473 105 T N -0.577 113.979 114.554 0.003 0.000 2.693 105 T HA 0.522 4.872 4.350 0.000 0.000 0.278 105 T C 1.298 175.988 174.700 -0.016 0.000 0.994 105 T CA 0.054 62.150 62.100 -0.007 0.000 1.033 105 T CB 1.356 70.220 68.868 -0.006 0.000 1.342 105 T HN 0.107 nan 8.240 nan 0.000 0.538 106 S N -0.603 115.084 115.700 -0.023 0.000 2.489 106 S HA 0.016 4.486 4.470 0.000 0.000 0.228 106 S C 1.659 176.233 174.600 -0.045 0.000 0.995 106 S CA 1.110 59.291 58.200 -0.033 0.000 0.934 106 S CB -1.062 62.119 63.200 -0.033 0.000 0.771 106 S HN 1.041 nan 8.310 nan 0.000 0.522 107 T N -1.834 112.697 114.554 -0.039 0.000 2.964 107 T HA 0.261 4.612 4.350 0.000 0.000 0.249 107 T C 0.170 174.850 174.700 -0.033 0.000 1.000 107 T CA -0.270 61.802 62.100 -0.048 0.000 0.992 107 T CB -0.002 68.837 68.868 -0.048 0.000 1.087 107 T HN 0.183 nan 8.240 nan 0.000 0.489 108 E N 1.374 121.566 120.200 -0.013 0.000 2.081 108 E HA 0.508 4.858 4.350 0.000 0.000 0.276 108 E C -0.789 175.829 176.600 0.030 0.000 0.950 108 E CA -0.369 56.038 56.400 0.011 0.000 0.776 108 E CB 1.178 30.890 29.700 0.021 0.000 1.094 108 E HN 0.392 nan 8.360 nan 0.000 0.402 109 c N 2.180 120.807 118.600 0.046 0.000 2.848 109 c HA 0.451 5.021 4.570 0.000 0.000 0.317 109 c C -0.018 174.184 174.090 0.186 0.000 1.260 109 c CA -0.996 55.387 56.329 0.090 0.000 1.656 109 c CB 0.850 43.379 42.510 0.031 0.000 2.174 109 c HN 0.742 nan 8.230 nan 0.000 0.479 110 F N 2.122 122.114 119.950 0.070 0.000 2.456 110 F HA 0.562 5.089 4.527 0.000 0.000 0.358 110 F C 0.723 176.614 175.800 0.152 0.000 1.095 110 F CA 1.633 59.693 58.000 0.100 0.000 1.216 110 F CB -0.184 38.876 39.000 0.101 0.000 1.125 110 F HN 1.089 nan 8.300 nan 0.000 0.549 111 G N 5.765 114.319 108.800 -0.410 0.000 2.373 111 G HA2 0.042 4.002 3.960 0.000 0.000 0.634 111 G HA3 0.042 4.002 3.960 0.000 0.000 0.634 111 G C -3.061 171.804 174.900 -0.057 0.000 1.267 111 G CA -0.771 44.120 45.100 -0.349 0.000 1.008 111 G HN 0.664 nan 8.290 nan 0.000 0.497 112 P HA 0.396 nan 4.420 nan 0.000 0.274 112 P C -0.893 176.443 177.300 0.060 0.000 1.237 112 P CA -0.212 62.879 63.100 -0.016 0.000 0.793 112 P CB 0.597 32.120 31.700 -0.296 0.000 0.977 113 D N 1.002 121.406 120.400 0.007 0.000 2.341 113 D HA 0.174 4.814 4.640 0.000 0.000 0.245 113 D C 0.411 176.685 176.300 -0.043 0.000 1.106 113 D CA 0.214 54.212 54.000 -0.005 0.000 0.905 113 D CB 0.763 41.553 40.800 -0.017 0.000 1.202 113 D HN 0.312 nan 8.370 nan 0.000 0.426 114 R N 1.715 122.197 120.500 -0.031 0.000 2.494 114 R HA 0.214 4.554 4.340 0.000 0.000 0.284 114 R C -0.884 175.358 176.300 -0.097 0.000 1.525 114 R CA -0.595 55.457 56.100 -0.080 0.000 1.460 114 R CB 0.037 30.331 30.300 -0.009 0.000 1.134 114 R HN 0.282 nan 8.270 nan 0.000 0.592 115 K N 2.447 122.803 120.400 -0.074 0.000 2.371 115 K HA 0.348 4.668 4.320 0.000 0.000 0.251 115 K C -0.829 175.747 176.600 -0.041 0.000 0.934 115 K CA -1.084 55.168 56.287 -0.057 0.000 0.798 115 K CB 2.608 35.083 32.500 -0.041 0.000 1.204 115 K HN 0.116 nan 8.250 nan 0.000 0.427 116 K N 1.943 122.323 120.400 -0.034 0.000 2.472 116 K HA -0.013 4.307 4.320 0.000 0.000 0.280 116 K C 0.059 176.653 176.600 -0.009 0.000 1.028 116 K CA 0.158 56.435 56.287 -0.017 0.000 1.045 116 K CB 0.127 32.621 32.500 -0.011 0.000 0.902 116 K HN 0.441 nan 8.250 nan 0.000 0.478 117 N N 0.000 118.699 118.700 -0.002 0.000 1.763 117 N HA 0.000 4.740 4.740 0.000 0.000 0.220 117 N CA 0.000 53.051 53.050 0.003 0.000 0.885 117 N CB 0.000 38.493 38.487 0.009 0.000 1.341 117 N HN 0.000 nan 8.380 nan 0.000 0.667