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 1a2k_1_B DATA FIRST_RESID 4 DATA SEQUENCE KPIWEQIGSS FIQHYYQLFD NDRTQLGAIY IDASCLTWEG QQFQGKAAIV DATA SEQUENCE EKLSSLPFQK IQHSITAQDH QPTPDSCIIS MVVGQLKADE DPIMGFHQMF DATA SEQUENCE LLKNINDAWV CTNDMFRLAL HNFG 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 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.423 176.600 -0.295 0.000 0.988 4 K CA 0.000 56.179 56.287 -0.180 0.000 0.838 4 K CB 0.000 32.418 32.500 -0.136 0.000 1.064 5 P HA 0.189 nan 4.420 nan 0.000 0.270 5 P C 1.224 178.092 177.300 -0.719 0.000 1.227 5 P CA -0.620 61.975 63.100 -0.841 0.000 0.788 5 P CB 0.746 31.381 31.700 -1.774 0.000 0.926 6 I N 0.296 120.506 120.570 -0.600 0.000 2.226 6 I HA -0.186 3.984 4.170 0.000 0.000 0.245 6 I C 1.850 177.798 176.117 -0.282 0.000 1.100 6 I CA 1.368 62.487 61.300 -0.302 0.000 1.374 6 I CB -0.605 37.343 38.000 -0.086 0.000 1.057 6 I HN 0.583 nan 8.210 nan 0.000 0.413 7 W N 0.509 121.723 121.300 -0.145 0.000 2.358 7 W HA -0.149 4.511 4.660 0.000 0.000 0.303 7 W C 2.110 178.481 176.519 -0.247 0.000 1.208 7 W CA 1.347 58.560 57.345 -0.220 0.000 1.274 7 W CB -1.314 28.073 29.460 -0.123 0.000 1.138 7 W HN 0.154 nan 8.180 nan 0.000 0.515 8 E N 0.520 120.523 120.200 -0.329 0.000 2.208 8 E HA -0.229 4.121 4.350 0.000 0.000 0.193 8 E C 2.162 178.582 176.600 -0.299 0.000 0.988 8 E CA 1.303 57.565 56.400 -0.231 0.000 0.828 8 E CB -0.219 29.391 29.700 -0.149 0.000 0.763 8 E HN 0.540 nan 8.360 nan 0.000 0.478 9 Q N 0.096 119.724 119.800 -0.287 0.000 2.046 9 Q HA -0.137 4.203 4.340 0.000 0.000 0.200 9 Q C 2.279 178.140 176.000 -0.231 0.000 0.975 9 Q CA 1.461 57.133 55.803 -0.218 0.000 0.836 9 Q CB 0.023 28.645 28.738 -0.192 0.000 0.896 9 Q HN 0.399 nan 8.270 nan 0.000 0.428 10 I N -0.044 120.339 120.570 -0.312 0.000 2.286 10 I HA -0.136 4.034 4.170 0.000 0.000 0.245 10 I C 2.304 178.222 176.117 -0.333 0.000 1.104 10 I CA 0.854 61.928 61.300 -0.375 0.000 1.397 10 I CB -0.670 36.899 38.000 -0.718 0.000 1.072 10 I HN 0.246 nan 8.210 nan 0.000 0.417 11 G N 0.615 109.136 108.800 -0.466 0.000 2.587 11 G HA2 -0.287 3.673 3.960 0.000 0.000 0.217 11 G HA3 -0.287 3.673 3.960 0.000 0.000 0.217 11 G C 1.716 176.434 174.900 -0.304 0.000 1.240 11 G CA 1.190 45.938 45.100 -0.587 0.000 0.794 11 G HN 0.344 nan 8.290 nan 0.000 0.580 12 S N 0.849 116.329 115.700 -0.366 0.000 2.378 12 S HA -0.226 4.244 4.470 0.000 0.000 0.229 12 S C 2.749 177.365 174.600 0.026 0.000 1.052 12 S CA 1.866 60.053 58.200 -0.022 0.000 1.084 12 S CB -0.560 62.625 63.200 -0.025 0.000 0.950 12 S HN 0.460 nan 8.310 nan 0.000 0.440 13 S N 1.204 116.894 115.700 -0.018 0.000 2.359 13 S HA -0.172 4.298 4.470 0.000 0.000 0.222 13 S C 1.531 176.166 174.600 0.059 0.000 1.038 13 S CA 1.628 59.836 58.200 0.014 0.000 1.051 13 S CB -0.725 62.465 63.200 -0.016 0.000 0.944 13 S HN 0.517 nan 8.310 nan 0.000 0.433 14 F N 2.344 122.245 119.950 -0.083 0.000 2.091 14 F HA -0.187 4.340 4.527 0.000 0.000 0.299 14 F C 1.921 177.695 175.800 -0.045 0.000 1.103 14 F CA 1.252 59.204 58.000 -0.080 0.000 1.228 14 F CB -0.345 38.554 39.000 -0.169 0.000 0.984 14 F HN 0.087 nan 8.300 nan 0.000 0.477 15 I N 0.504 121.075 120.570 0.003 0.000 2.226 15 I HA -0.278 3.892 4.170 0.000 0.000 0.245 15 I C 2.480 178.695 176.117 0.162 0.000 1.100 15 I CA 1.373 62.737 61.300 0.107 0.000 1.374 15 I CB -1.615 36.605 38.000 0.367 0.000 1.057 15 I HN 0.364 nan 8.210 nan 0.000 0.413 16 Q N 0.365 120.238 119.800 0.122 0.000 2.050 16 Q HA -0.261 4.079 4.340 0.000 0.000 0.202 16 Q C 2.383 178.418 176.000 0.059 0.000 0.980 16 Q CA 1.715 57.589 55.803 0.118 0.000 0.840 16 Q CB -0.464 28.329 28.738 0.093 0.000 0.898 16 Q HN 0.584 nan 8.270 nan 0.000 0.424 17 H N -0.736 118.273 119.070 -0.101 0.000 2.389 17 H HA -0.155 4.401 4.556 0.000 0.000 0.299 17 H C 1.877 177.058 175.328 -0.245 0.000 1.081 17 H CA 1.575 57.530 56.048 -0.154 0.000 1.345 17 H CB -0.117 29.547 29.762 -0.165 0.000 1.393 17 H HN 0.356 nan 8.280 nan 0.000 0.520 18 Y N 0.605 120.529 120.300 -0.627 0.000 2.184 18 Y HA -0.248 4.302 4.550 0.000 0.000 0.290 18 Y C 1.884 177.450 175.900 -0.556 0.000 1.129 18 Y CA 1.690 59.332 58.100 -0.763 0.000 1.144 18 Y CB -0.654 37.116 38.460 -1.149 0.000 0.995 18 Y HN 0.085 nan 8.280 nan 0.000 0.513 19 Y N 0.919 121.142 120.300 -0.128 0.000 2.242 19 Y HA -0.228 4.322 4.550 0.000 0.000 0.291 19 Y C 2.823 178.648 175.900 -0.124 0.000 1.137 19 Y CA 1.720 59.728 58.100 -0.153 0.000 1.181 19 Y CB -0.923 37.537 38.460 0.001 0.000 0.989 19 Y HN 0.332 nan 8.280 nan 0.000 0.527 20 Q N -0.017 119.778 119.800 -0.009 0.000 2.046 20 Q HA -0.198 4.142 4.340 0.000 0.000 0.200 20 Q C 2.031 177.955 176.000 -0.127 0.000 0.975 20 Q CA 1.557 57.338 55.803 -0.036 0.000 0.836 20 Q CB -0.463 28.257 28.738 -0.030 0.000 0.896 20 Q HN 0.423 nan 8.270 nan 0.000 0.428 21 L N 0.389 121.432 121.223 -0.299 0.000 1.994 21 L HA -0.111 4.229 4.340 0.000 0.000 0.208 21 L C 2.235 178.950 176.870 -0.260 0.000 1.071 21 L CA 1.747 56.388 54.840 -0.333 0.000 0.745 21 L CB -1.140 40.605 42.059 -0.525 0.000 0.892 21 L HN 0.323 nan 8.230 nan 0.000 0.431 22 F N 0.794 120.458 119.950 -0.477 0.000 2.043 22 F HA -0.341 4.186 4.527 0.000 0.000 0.297 22 F C 2.329 178.048 175.800 -0.135 0.000 1.118 22 F CA 2.340 60.108 58.000 -0.387 0.000 1.202 22 F CB -0.462 38.175 39.000 -0.604 0.000 0.965 22 F HN 0.261 nan 8.300 nan 0.000 0.482 23 D N -0.545 119.992 120.400 0.229 0.000 2.144 23 D HA -0.173 4.467 4.640 0.000 0.000 0.199 23 D C 2.092 178.433 176.300 0.068 0.000 0.984 23 D CA 1.090 55.208 54.000 0.196 0.000 0.834 23 D CB -0.605 40.308 40.800 0.189 0.000 0.955 23 D HN 0.342 nan 8.370 nan 0.000 0.465 24 N N 0.127 118.829 118.700 0.002 0.000 2.092 24 N HA -0.096 4.644 4.740 0.000 0.000 0.189 24 N C -0.243 175.235 175.510 -0.054 0.000 1.040 24 N CA 1.026 54.061 53.050 -0.025 0.000 0.845 24 N CB 0.346 38.806 38.487 -0.046 0.000 1.017 24 N HN 0.088 nan 8.380 nan 0.000 0.426 25 D N -0.965 119.370 120.400 -0.109 0.000 2.312 25 D HA 0.067 4.707 4.640 0.000 0.000 0.229 25 D C 0.352 176.512 176.300 -0.233 0.000 1.337 25 D CA -0.276 53.639 54.000 -0.143 0.000 0.964 25 D CB 0.486 41.222 40.800 -0.107 0.000 1.456 25 D HN 0.138 nan 8.370 nan 0.000 0.547 26 R N 1.199 121.485 120.500 -0.356 0.000 2.357 26 R HA -0.041 4.299 4.340 0.000 0.000 0.202 26 R C 0.928 177.001 176.300 -0.378 0.000 1.047 26 R CA 1.279 57.055 56.100 -0.539 0.000 1.034 26 R CB -0.652 29.033 30.300 -1.025 0.000 0.875 26 R HN 0.296 nan 8.270 nan 0.000 0.473 27 T N -2.890 111.509 114.554 -0.258 0.000 3.118 27 T HA -0.006 4.344 4.350 0.000 0.000 0.260 27 T C 1.418 176.043 174.700 -0.126 0.000 1.139 27 T CA 0.432 62.422 62.100 -0.183 0.000 1.085 27 T CB 0.184 68.963 68.868 -0.149 0.000 0.934 27 T HN 0.352 nan 8.240 nan 0.000 0.518 28 Q N -0.437 119.287 119.800 -0.126 0.000 2.220 28 Q HA 0.362 4.702 4.340 0.000 0.000 0.205 28 Q C 0.681 176.642 176.000 -0.065 0.000 0.865 28 Q CA -0.281 55.474 55.803 -0.081 0.000 0.960 28 Q CB 0.255 28.943 28.738 -0.084 0.000 1.097 28 Q HN 0.283 nan 8.270 nan 0.000 0.493 29 L N -0.874 120.306 121.223 -0.072 0.000 2.611 29 L HA 0.210 4.550 4.340 0.000 0.000 0.229 29 L C 1.669 178.623 176.870 0.140 0.000 1.137 29 L CA 0.627 55.460 54.840 -0.012 0.000 0.901 29 L CB -0.017 42.015 42.059 -0.046 0.000 1.098 29 L HN 0.185 nan 8.230 nan 0.000 0.456 30 G N -1.128 107.749 108.800 0.128 0.000 2.448 30 G HA2 -0.144 3.816 3.960 0.000 0.000 0.218 30 G HA3 -0.144 3.816 3.960 0.000 0.000 0.218 30 G C 1.586 176.600 174.900 0.190 0.000 1.135 30 G CA 0.596 45.816 45.100 0.200 0.000 0.784 30 G HN 0.439 nan 8.290 nan 0.000 0.543 31 A N 1.181 124.071 122.820 0.115 0.000 2.070 31 A HA 0.054 4.374 4.320 0.000 0.000 0.220 31 A C 2.283 179.919 177.584 0.087 0.000 1.159 31 A CA 1.293 53.385 52.037 0.091 0.000 0.656 31 A CB -0.389 18.654 19.000 0.071 0.000 0.800 31 A HN 0.774 nan 8.150 nan 0.000 0.453 32 I N -5.027 115.576 120.570 0.055 0.000 3.419 32 I HA 0.217 4.387 4.170 0.000 0.000 0.286 32 I C 0.220 176.294 176.117 -0.070 0.000 1.268 32 I CA -0.016 61.285 61.300 0.002 0.000 1.414 32 I CB -0.052 37.930 38.000 -0.031 0.000 1.074 32 I HN 0.137 nan 8.210 nan 0.000 0.457 33 Y N 1.486 121.890 120.300 0.174 0.000 2.621 33 Y HA 0.727 5.277 4.550 0.000 0.000 0.334 33 Y C 0.319 176.280 175.900 0.102 0.000 1.074 33 Y CA -1.392 56.798 58.100 0.149 0.000 1.149 33 Y CB 1.216 39.767 38.460 0.153 0.000 1.302 33 Y HN -0.069 nan 8.280 nan 0.000 0.501 34 I N -2.443 118.295 120.570 0.280 0.000 3.617 34 I HA 0.537 4.707 4.170 0.000 0.000 0.283 34 I C -0.052 176.144 176.117 0.131 0.000 1.160 34 I CA -0.905 60.491 61.300 0.161 0.000 1.084 34 I CB 1.349 39.416 38.000 0.112 0.000 1.365 34 I HN 0.302 nan 8.210 nan 0.000 0.494 35 D N 0.679 121.131 120.400 0.088 0.000 2.347 35 D HA 0.071 4.711 4.640 0.000 0.000 0.215 35 D C 1.592 177.930 176.300 0.062 0.000 0.976 35 D CA 1.135 55.175 54.000 0.067 0.000 0.884 35 D CB 0.339 41.168 40.800 0.049 0.000 0.915 35 D HN 0.631 nan 8.370 nan 0.000 0.526 36 A N 0.069 122.932 122.820 0.071 0.000 2.220 36 A HA 0.133 4.453 4.320 0.000 0.000 0.211 36 A C 1.133 178.768 177.584 0.084 0.000 1.176 36 A CA -0.152 51.925 52.037 0.067 0.000 0.834 36 A CB 0.167 19.203 19.000 0.060 0.000 0.868 36 A HN 0.001 nan 8.150 nan 0.000 0.488 37 S N 0.032 115.799 115.700 0.112 0.000 2.552 37 S HA 0.178 4.648 4.470 0.000 0.000 0.289 37 S C -0.049 174.602 174.600 0.086 0.000 1.304 37 S CA 0.035 58.318 58.200 0.139 0.000 1.063 37 S CB 0.126 63.456 63.200 0.218 0.000 0.848 37 S HN 0.428 nan 8.310 nan 0.000 0.499 38 C N 4.270 123.633 119.300 0.105 0.000 2.303 38 C HA 0.644 5.104 4.460 0.000 0.000 0.326 38 C C 0.046 175.110 174.990 0.124 0.000 1.285 38 C CA -0.728 58.351 59.018 0.101 0.000 1.675 38 C CB -0.078 27.722 27.740 0.099 0.000 2.289 38 C HN 0.800 nan 8.230 nan 0.000 0.512 39 L N 4.016 125.327 121.223 0.146 0.000 2.341 39 L HA 0.651 4.991 4.340 0.000 0.000 0.278 39 L C -0.095 176.948 176.870 0.288 0.000 1.005 39 L CA 0.418 55.389 54.840 0.219 0.000 0.818 39 L CB 1.767 43.947 42.059 0.203 0.000 1.259 39 L HN 0.662 nan 8.230 nan 0.000 0.418 40 T N 5.229 119.950 114.554 0.279 0.000 2.893 40 T HA 0.212 4.562 4.350 0.000 0.000 0.324 40 T C -1.095 173.829 174.700 0.373 0.000 1.082 40 T CA 0.001 62.267 62.100 0.277 0.000 0.983 40 T CB 0.184 69.147 68.868 0.158 0.000 1.005 40 T HN 0.589 nan 8.240 nan 0.000 0.475 41 W N 4.319 125.797 121.300 0.297 0.000 2.288 41 W HA 0.207 4.867 4.660 -0.000 0.000 0.325 41 W C -0.238 176.476 176.519 0.325 0.000 1.019 41 W CA -0.462 57.089 57.345 0.344 0.000 1.403 41 W CB 0.226 29.859 29.460 0.289 0.000 1.226 41 W HN 0.646 nan 8.180 nan 0.000 0.391 42 E N 3.334 123.507 120.200 -0.046 0.000 2.210 42 E HA -0.224 4.127 4.350 0.000 0.000 0.201 42 E C 1.110 177.769 176.600 0.099 0.000 1.339 42 E CA 1.647 58.033 56.400 -0.024 0.000 0.699 42 E CB -1.197 28.506 29.700 0.005 0.000 1.126 42 E HN 1.005 nan 8.360 nan 0.000 0.355 43 G N 0.219 109.073 108.800 0.090 0.000 2.257 43 G HA2 -0.389 3.571 3.960 0.000 0.000 0.267 43 G HA3 -0.389 3.571 3.960 0.000 0.000 0.267 43 G C 0.320 175.292 174.900 0.120 0.000 0.984 43 G CA 0.913 46.067 45.100 0.090 0.000 0.626 43 G HN 0.429 nan 8.290 nan 0.000 0.540 44 Q N 0.165 120.084 119.800 0.200 0.000 2.261 44 Q HA 0.568 4.908 4.340 0.000 0.000 0.252 44 Q C -0.094 175.990 176.000 0.140 0.000 0.915 44 Q CA -0.081 55.816 55.803 0.157 0.000 0.915 44 Q CB 1.040 29.961 28.738 0.305 0.000 1.204 44 Q HN 0.454 nan 8.270 nan 0.000 0.421 45 Q N 1.963 121.701 119.800 -0.104 0.000 2.307 45 Q HA 0.451 4.791 4.340 0.000 0.000 0.262 45 Q C -1.508 174.266 176.000 -0.376 0.000 0.961 45 Q CA -0.121 55.627 55.803 -0.091 0.000 0.882 45 Q CB 0.931 29.637 28.738 -0.054 0.000 1.264 45 Q HN 0.418 nan 8.270 nan 0.000 0.446 46 F N 0.866 120.849 119.950 0.054 0.000 2.546 46 F HA 0.449 4.976 4.527 0.000 0.000 0.320 46 F C 0.004 175.804 175.800 0.000 0.000 1.076 46 F CA -0.721 57.290 58.000 0.017 0.000 0.928 46 F CB 2.017 41.016 39.000 -0.002 0.000 1.189 46 F HN 0.263 nan 8.300 nan 0.000 0.465 47 Q N 1.444 121.329 119.800 0.143 0.000 2.321 47 Q HA 0.574 4.914 4.340 0.000 0.000 0.270 47 Q C -0.326 175.713 176.000 0.065 0.000 1.032 47 Q CA -0.581 55.270 55.803 0.081 0.000 0.784 47 Q CB 2.257 31.023 28.738 0.046 0.000 1.264 47 Q HN 0.992 nan 8.270 nan 0.000 0.448 48 G N 2.394 111.219 108.800 0.042 0.000 2.733 48 G HA2 -0.276 3.684 3.960 0.000 0.000 0.686 48 G HA3 -0.276 3.684 3.960 0.000 0.000 0.686 48 G C 0.234 175.139 174.900 0.009 0.000 1.373 48 G CA 0.082 45.204 45.100 0.037 0.000 0.838 48 G HN 0.753 nan 8.290 nan 0.000 0.588 49 K N 0.545 120.969 120.400 0.040 0.000 2.030 49 K HA -0.195 4.125 4.320 0.000 0.000 0.222 49 K C 3.088 179.697 176.600 0.015 0.000 1.056 49 K CA 3.689 60.010 56.287 0.057 0.000 0.957 49 K CB -0.476 32.078 32.500 0.090 0.000 0.727 49 K HN 1.303 nan 8.250 nan 0.000 0.452 50 A N 0.124 122.953 122.820 0.016 0.000 1.898 50 A HA -0.060 4.260 4.320 0.000 0.000 0.216 50 A C 2.296 179.870 177.584 -0.017 0.000 1.181 50 A CA 1.973 54.009 52.037 -0.001 0.000 0.620 50 A CB -0.918 18.087 19.000 0.007 0.000 0.819 50 A HN 0.522 nan 8.150 nan 0.000 0.442 51 A N -0.111 122.718 122.820 0.015 0.000 1.933 51 A HA -0.062 4.258 4.320 0.000 0.000 0.218 51 A C 2.099 179.655 177.584 -0.046 0.000 1.175 51 A CA 1.494 53.569 52.037 0.064 0.000 0.628 51 A CB -0.580 18.529 19.000 0.182 0.000 0.814 51 A HN 0.506 nan 8.150 nan 0.000 0.444 52 I N -0.495 120.003 120.570 -0.120 0.000 2.252 52 I HA -0.189 3.981 4.170 0.000 0.000 0.245 52 I C 2.305 178.243 176.117 -0.298 0.000 1.102 52 I CA 0.972 62.099 61.300 -0.288 0.000 1.385 52 I CB -0.313 37.456 38.000 -0.386 0.000 1.064 52 I HN 0.148 nan 8.210 nan 0.000 0.414 53 V N 0.736 120.543 119.914 -0.178 0.000 2.295 53 V HA -0.309 3.811 4.120 0.000 0.000 0.246 53 V C 2.472 178.432 176.094 -0.223 0.000 1.049 53 V CA 2.108 64.312 62.300 -0.160 0.000 1.024 53 V CB -0.727 31.046 31.823 -0.082 0.000 0.648 53 V HN 0.483 nan 8.190 nan 0.000 0.447 54 E N 0.468 120.550 120.200 -0.196 0.000 2.048 54 E HA -0.372 3.978 4.350 0.000 0.000 0.202 54 E C 2.244 178.655 176.600 -0.314 0.000 1.021 54 E CA 2.186 58.467 56.400 -0.200 0.000 0.825 54 E CB -0.132 29.498 29.700 -0.116 0.000 0.756 54 E HN 0.433 nan 8.360 nan 0.000 0.454 55 K N 0.687 120.785 120.400 -0.503 0.000 2.020 55 K HA -0.158 4.162 4.320 0.000 0.000 0.212 55 K C 2.155 178.363 176.600 -0.653 0.000 1.050 55 K CA 1.730 57.572 56.287 -0.741 0.000 0.929 55 K CB -0.603 30.975 32.500 -1.536 0.000 0.714 55 K HN 0.235 nan 8.250 nan 0.000 0.443 56 L N 0.245 121.099 121.223 -0.616 0.000 2.131 56 L HA -0.122 4.218 4.340 0.000 0.000 0.210 56 L C 2.184 178.738 176.870 -0.528 0.000 1.092 56 L CA 1.394 55.866 54.840 -0.612 0.000 0.759 56 L CB -0.412 41.342 42.059 -0.508 0.000 0.903 56 L HN 0.121 nan 8.230 nan 0.000 0.435 57 S N -0.500 114.955 115.700 -0.410 0.000 2.453 57 S HA -0.114 4.356 4.470 0.000 0.000 0.231 57 S C 2.117 176.518 174.600 -0.331 0.000 1.005 57 S CA 1.198 59.194 58.200 -0.341 0.000 0.949 57 S CB -0.139 62.912 63.200 -0.247 0.000 0.774 57 S HN 0.601 nan 8.310 nan 0.000 0.510 58 S N 1.211 116.711 115.700 -0.334 0.000 2.527 58 S HA 0.166 4.636 4.470 0.000 0.000 0.222 58 S C 0.538 174.932 174.600 -0.344 0.000 0.985 58 S CA -0.242 57.787 58.200 -0.284 0.000 0.921 58 S CB -0.659 62.407 63.200 -0.223 0.000 0.772 58 S HN 0.352 nan 8.310 nan 0.000 0.529 59 L N 3.106 124.034 121.223 -0.491 0.000 2.540 59 L HA 0.230 4.570 4.340 0.000 0.000 0.276 59 L C -2.058 174.348 176.870 -0.773 0.000 1.212 59 L CA -1.181 53.289 54.840 -0.616 0.000 0.893 59 L CB -0.049 41.547 42.059 -0.773 0.000 1.138 59 L HN 0.160 nan 8.230 nan 0.000 0.491 60 P HA 0.217 nan 4.420 nan 0.000 0.219 60 P C -1.240 175.980 177.300 -0.133 0.000 1.847 60 P CA -0.187 62.748 63.100 -0.275 0.000 1.059 60 P CB -0.385 31.252 31.700 -0.106 0.000 1.900 61 F N -1.418 118.537 119.950 0.009 0.000 2.588 61 F HA 0.528 5.055 4.527 0.000 0.000 0.310 61 F C 0.984 176.783 175.800 -0.003 0.000 1.082 61 F CA -1.145 56.865 58.000 0.016 0.000 0.929 61 F CB 0.906 39.930 39.000 0.041 0.000 1.254 61 F HN -0.240 nan 8.300 nan 0.000 0.455 62 Q N 1.105 121.050 119.800 0.242 0.000 2.302 62 Q HA 0.076 4.416 4.340 0.000 0.000 0.202 62 Q C -0.295 175.795 176.000 0.152 0.000 0.936 62 Q CA 0.794 56.677 55.803 0.134 0.000 0.886 62 Q CB 0.447 29.230 28.738 0.076 0.000 0.986 62 Q HN 0.841 nan 8.270 nan 0.000 0.487 63 K N -0.460 120.046 120.400 0.178 0.000 2.542 63 K HA 0.648 4.968 4.320 0.000 0.000 0.259 63 K C -1.544 175.063 176.600 0.012 0.000 0.932 63 K CA -0.664 55.685 56.287 0.103 0.000 0.820 63 K CB 2.237 34.766 32.500 0.048 0.000 1.345 63 K HN -0.010 nan 8.250 nan 0.000 0.432 64 I N 0.798 121.350 120.570 -0.031 0.000 2.827 64 I HA 0.307 4.477 4.170 0.000 0.000 0.298 64 I C -1.957 174.114 176.117 -0.077 0.000 1.235 64 I CA -0.405 60.775 61.300 -0.202 0.000 1.021 64 I CB 2.534 40.281 38.000 -0.422 0.000 1.259 64 I HN 0.880 nan 8.210 nan 0.000 0.427 65 Q N 4.208 123.905 119.800 -0.172 0.000 2.347 65 Q HA 0.492 4.832 4.340 0.000 0.000 0.271 65 Q C -1.835 174.048 176.000 -0.196 0.000 1.064 65 Q CA -0.753 55.008 55.803 -0.069 0.000 0.800 65 Q CB 1.996 30.706 28.738 -0.046 0.000 1.304 65 Q HN 0.703 nan 8.270 nan 0.000 0.438 66 H N -0.140 118.916 119.070 -0.023 0.000 2.621 66 H HA 0.626 5.182 4.556 0.000 0.000 0.360 66 H C -0.851 174.472 175.328 -0.008 0.000 1.163 66 H CA -0.377 55.649 56.048 -0.036 0.000 1.194 66 H CB 2.125 31.810 29.762 -0.129 0.000 1.649 66 H HN 0.545 nan 8.280 nan 0.000 0.532 67 S N 2.126 117.911 115.700 0.142 0.000 2.541 67 S HA 0.524 4.994 4.470 0.000 0.000 0.280 67 S C -1.231 173.375 174.600 0.009 0.000 1.112 67 S CA -0.921 57.311 58.200 0.055 0.000 0.925 67 S CB 1.042 64.258 63.200 0.027 0.000 1.067 67 S HN 0.399 nan 8.310 nan 0.000 0.479 68 I N 3.358 123.908 120.570 -0.034 0.000 2.353 68 I HA 0.328 4.498 4.170 0.000 0.000 0.293 68 I C 1.163 177.240 176.117 -0.067 0.000 0.992 68 I CA -0.338 60.914 61.300 -0.080 0.000 1.268 68 I CB 0.823 38.807 38.000 -0.027 0.000 1.387 68 I HN 0.871 nan 8.210 nan 0.000 0.478 69 T N 4.016 118.507 114.554 -0.105 0.000 3.033 69 T HA 0.370 4.720 4.350 0.000 0.000 0.248 69 T C 0.558 175.229 174.700 -0.048 0.000 1.040 69 T CA 0.365 62.422 62.100 -0.071 0.000 1.133 69 T CB 0.489 69.304 68.868 -0.089 0.000 0.895 69 T HN 0.742 nan 8.240 nan 0.000 0.465 70 A N 1.811 124.596 122.820 -0.058 0.000 2.555 70 A HA 0.633 4.953 4.320 0.000 0.000 0.297 70 A C -1.714 175.848 177.584 -0.036 0.000 1.060 70 A CA -1.018 50.998 52.037 -0.035 0.000 0.710 70 A CB 1.127 20.105 19.000 -0.036 0.000 1.282 70 A HN 0.279 nan 8.150 nan 0.000 0.399 71 Q N 1.828 121.612 119.800 -0.026 0.000 2.303 71 Q HA 0.615 4.955 4.340 0.000 0.000 0.267 71 Q C -1.740 174.125 176.000 -0.225 0.000 1.011 71 Q CA -0.772 54.990 55.803 -0.067 0.000 0.740 71 Q CB 2.218 30.988 28.738 0.055 0.000 1.250 71 Q HN 0.484 nan 8.270 nan 0.000 0.458 72 D N 2.597 122.831 120.400 -0.277 0.000 2.217 72 D HA 0.378 5.018 4.640 0.000 0.000 0.243 72 D C -0.599 175.457 176.300 -0.407 0.000 1.054 72 D CA -0.286 53.566 54.000 -0.245 0.000 0.838 72 D CB 1.238 41.984 40.800 -0.090 0.000 1.162 72 D HN 0.494 nan 8.370 nan 0.000 0.472 73 H N 1.302 120.453 119.070 0.135 0.000 2.572 73 H HA 0.469 5.025 4.556 0.000 0.000 0.359 73 H C -0.348 175.078 175.328 0.162 0.000 1.134 73 H CA -0.413 55.735 56.048 0.166 0.000 1.187 73 H CB 2.191 32.093 29.762 0.234 0.000 1.597 73 H HN 0.298 nan 8.280 nan 0.000 0.524 74 Q N 1.962 121.832 119.800 0.118 0.000 2.377 74 Q HA 0.300 4.640 4.340 0.000 0.000 0.279 74 Q C -2.802 172.984 176.000 -0.357 0.000 1.049 74 Q CA -1.995 53.676 55.803 -0.221 0.000 0.825 74 Q CB 3.844 32.493 28.738 -0.148 0.000 1.401 74 Q HN 0.382 nan 8.270 nan 0.000 0.404 75 P HA 0.067 nan 4.420 nan 0.000 0.282 75 P C -0.671 176.463 177.300 -0.277 0.000 1.249 75 P CA -0.128 62.673 63.100 -0.499 0.000 0.806 75 P CB 1.141 32.351 31.700 -0.817 0.000 0.984 76 T N -0.813 113.666 114.554 -0.124 0.000 2.948 76 T HA 0.455 4.805 4.350 0.000 0.000 0.285 76 T C -1.811 172.855 174.700 -0.057 0.000 1.019 76 T CA -2.088 59.965 62.100 -0.078 0.000 1.013 76 T CB 0.384 69.239 68.868 -0.023 0.000 1.117 76 T HN 0.093 nan 8.240 nan 0.000 0.533 77 P HA 0.039 nan 4.420 nan 0.000 0.222 77 P C 0.544 177.842 177.300 -0.003 0.000 1.147 77 P CA 0.850 63.935 63.100 -0.025 0.000 0.790 77 P CB 0.042 31.728 31.700 -0.022 0.000 0.780 78 D N -1.517 118.889 120.400 0.010 0.000 2.342 78 D HA 0.100 4.740 4.640 0.000 0.000 0.221 78 D C 0.064 176.390 176.300 0.044 0.000 1.101 78 D CA 0.108 54.121 54.000 0.022 0.000 0.837 78 D CB -0.029 40.784 40.800 0.022 0.000 0.938 78 D HN -0.099 nan 8.370 nan 0.000 0.508 79 S N -0.311 115.425 115.700 0.061 0.000 3.695 79 S HA -0.154 4.316 4.470 0.000 0.000 0.310 79 S C 0.200 174.933 174.600 0.221 0.000 1.166 79 S CA 0.037 58.310 58.200 0.122 0.000 0.882 79 S CB -1.917 61.343 63.200 0.099 0.000 0.949 79 S HN 0.397 nan 8.310 nan 0.000 0.540 80 C N 0.963 120.370 119.300 0.179 0.000 2.399 80 C HA 0.769 5.229 4.460 0.000 0.000 0.348 80 C C 0.658 175.737 174.990 0.148 0.000 1.183 80 C CA -0.723 58.434 59.018 0.233 0.000 2.023 80 C CB 0.697 28.515 27.740 0.131 0.000 2.361 80 C HN 0.597 nan 8.230 nan 0.000 0.521 81 I N 2.262 122.905 120.570 0.121 0.000 2.378 81 I HA 0.423 4.593 4.170 0.000 0.000 0.291 81 I C -0.334 175.807 176.117 0.039 0.000 0.992 81 I CA -0.105 61.194 61.300 -0.001 0.000 1.154 81 I CB 1.115 39.012 38.000 -0.170 0.000 1.315 81 I HN 0.485 nan 8.210 nan 0.000 0.448 82 I N 5.406 126.005 120.570 0.049 0.000 2.312 82 I HA 0.276 4.446 4.170 0.000 0.000 0.290 82 I C -0.424 175.778 176.117 0.141 0.000 1.008 82 I CA 0.377 61.723 61.300 0.077 0.000 1.226 82 I CB 0.687 38.705 38.000 0.031 0.000 1.371 82 I HN 0.504 nan 8.210 nan 0.000 0.468 83 S N 8.403 124.228 115.700 0.208 0.000 2.498 83 S HA 0.561 5.032 4.470 0.000 0.000 0.317 83 S C -0.533 174.190 174.600 0.205 0.000 1.090 83 S CA -0.589 57.773 58.200 0.269 0.000 1.089 83 S CB 1.414 64.913 63.200 0.499 0.000 0.997 83 S HN 0.608 nan 8.310 nan 0.000 0.470 84 M N 4.166 123.804 119.600 0.064 0.000 2.243 84 M HA 0.552 5.032 4.480 0.000 0.000 0.324 84 M C -1.663 174.666 176.300 0.048 0.000 1.031 84 M CA -0.583 54.752 55.300 0.058 0.000 0.949 84 M CB 1.141 33.742 32.600 0.001 0.000 1.615 84 M HN 0.378 nan 8.290 nan 0.000 0.430 85 V N 4.804 124.783 119.914 0.109 0.000 2.513 85 V HA 0.557 4.677 4.120 0.000 0.000 0.299 85 V C -0.935 175.107 176.094 -0.087 0.000 1.035 85 V CA -0.762 61.577 62.300 0.065 0.000 0.889 85 V CB 1.848 33.832 31.823 0.269 0.000 0.988 85 V HN 0.636 nan 8.190 nan 0.000 0.440 86 V N 4.867 124.681 119.914 -0.167 0.000 2.407 86 V HA 0.981 5.101 4.120 0.000 0.000 0.291 86 V C 0.167 176.002 176.094 -0.432 0.000 1.018 86 V CA 0.722 62.879 62.300 -0.238 0.000 0.842 86 V CB 0.873 32.683 31.823 -0.022 0.000 0.996 86 V HN 1.041 nan 8.190 nan 0.000 0.426 87 G N 5.001 113.309 108.800 -0.821 0.000 2.911 87 G HA2 0.616 4.576 3.960 0.000 0.000 0.299 87 G HA3 0.616 4.576 3.960 0.000 0.000 0.299 87 G C -1.511 173.149 174.900 -0.399 0.000 1.283 87 G CA -0.566 44.161 45.100 -0.622 0.000 0.805 87 G HN 0.634 nan 8.290 nan 0.000 0.548 88 Q N -1.166 118.614 119.800 -0.034 0.000 2.423 88 Q HA 0.669 5.009 4.340 0.000 0.000 0.278 88 Q C -1.157 174.958 176.000 0.191 0.000 1.097 88 Q CA -0.747 55.111 55.803 0.091 0.000 0.809 88 Q CB 2.912 31.647 28.738 -0.005 0.000 1.391 88 Q HN 0.618 nan 8.270 nan 0.000 0.428 89 L N -1.787 119.471 121.223 0.057 0.000 2.389 89 L HA 0.777 5.117 4.340 0.000 0.000 0.249 89 L C -1.364 175.395 176.870 -0.186 0.000 1.083 89 L CA -0.900 53.822 54.840 -0.197 0.000 0.876 89 L CB 1.771 43.518 42.059 -0.519 0.000 1.489 89 L HN 0.436 nan 8.230 nan 0.000 0.412 90 K N 0.470 120.706 120.400 -0.274 0.000 2.656 90 K HA 0.782 5.102 4.320 0.000 0.000 0.253 90 K C -1.620 174.830 176.600 -0.249 0.000 1.002 90 K CA -0.346 55.825 56.287 -0.193 0.000 0.880 90 K CB 1.720 34.149 32.500 -0.119 0.000 1.232 90 K HN 1.071 nan 8.250 nan 0.000 0.456 91 A N 3.869 126.541 122.820 -0.247 0.000 2.331 91 A HA 0.379 4.699 4.320 0.000 0.000 0.283 91 A C 0.315 177.843 177.584 -0.094 0.000 1.142 91 A CA 0.026 51.897 52.037 -0.277 0.000 0.812 91 A CB 0.315 19.150 19.000 -0.274 0.000 1.074 91 A HN 1.021 nan 8.150 nan 0.000 0.497 92 D N 0.564 120.939 120.400 -0.041 0.000 4.056 92 D HA -0.198 4.442 4.640 0.000 0.000 0.169 92 D C 0.382 176.678 176.300 -0.007 0.000 0.744 92 D CA 2.070 56.078 54.000 0.013 0.000 1.006 92 D CB -0.234 40.601 40.800 0.059 0.000 0.448 92 D HN 0.697 nan 8.370 nan 0.000 0.412 93 E N 1.566 121.768 120.200 0.004 0.000 2.624 93 E HA 0.134 4.484 4.350 0.000 0.000 0.210 93 E C -0.475 176.122 176.600 -0.006 0.000 0.997 93 E CA -0.031 56.367 56.400 -0.003 0.000 0.999 93 E CB 0.156 29.859 29.700 0.005 0.000 1.040 93 E HN 0.340 nan 8.360 nan 0.000 0.469 94 D N 2.088 122.483 120.400 -0.009 0.000 2.357 94 D HA 0.150 4.790 4.640 0.000 0.000 0.242 94 D C -2.121 174.168 176.300 -0.019 0.000 1.153 94 D CA -1.387 52.608 54.000 -0.007 0.000 0.918 94 D CB 0.442 41.243 40.800 0.001 0.000 1.181 94 D HN -0.097 nan 8.370 nan 0.000 0.435 95 P HA 0.020 nan 4.420 nan 0.000 0.267 95 P C 0.185 177.468 177.300 -0.029 0.000 1.201 95 P CA 0.001 63.090 63.100 -0.018 0.000 0.775 95 P CB 0.455 32.148 31.700 -0.012 0.000 0.854 96 I N 2.065 122.617 120.570 -0.031 0.000 2.683 96 I HA -0.010 4.160 4.170 0.000 0.000 0.286 96 I C 0.947 177.043 176.117 -0.034 0.000 1.175 96 I CA 1.003 62.281 61.300 -0.038 0.000 1.429 96 I CB -0.126 37.855 38.000 -0.031 0.000 1.371 96 I HN 0.203 nan 8.210 nan 0.000 0.569 97 M N 4.315 123.894 119.600 -0.036 0.000 2.465 97 M HA 0.421 4.901 4.480 0.000 0.000 0.316 97 M C 0.258 176.545 176.300 -0.022 0.000 1.121 97 M CA -0.507 54.773 55.300 -0.033 0.000 0.934 97 M CB 2.124 34.707 32.600 -0.028 0.000 1.692 97 M HN 0.643 nan 8.290 nan 0.000 0.444 98 G N 1.638 110.396 108.800 -0.070 0.000 2.594 98 G HA2 0.450 4.410 3.960 0.000 0.000 0.243 98 G HA3 0.450 4.410 3.960 0.000 0.000 0.243 98 G C -1.213 173.618 174.900 -0.115 0.000 1.229 98 G CA -0.129 44.886 45.100 -0.141 0.000 0.843 98 G HN 0.693 nan 8.290 nan 0.000 0.578 99 F N -0.667 119.067 119.950 -0.360 0.000 2.631 99 F HA 0.714 5.241 4.527 0.000 0.000 0.308 99 F C -1.247 174.264 175.800 -0.482 0.000 1.097 99 F CA -1.525 56.248 58.000 -0.379 0.000 0.952 99 F CB 1.399 40.368 39.000 -0.052 0.000 1.307 99 F HN 0.535 nan 8.300 nan 0.000 0.450 100 H N 1.229 120.235 119.070 -0.106 0.000 2.600 100 H HA 0.609 5.165 4.556 0.000 0.000 0.357 100 H C -1.284 174.061 175.328 0.029 0.000 1.106 100 H CA -0.758 55.198 56.048 -0.152 0.000 1.193 100 H CB 2.089 31.756 29.762 -0.159 0.000 1.594 100 H HN 0.777 nan 8.280 nan 0.000 0.526 101 Q N 2.368 122.293 119.800 0.207 0.000 2.315 101 Q HA 0.412 4.752 4.340 0.000 0.000 0.273 101 Q C -1.541 174.433 176.000 -0.043 0.000 1.053 101 Q CA -1.034 54.863 55.803 0.157 0.000 0.817 101 Q CB 2.580 31.555 28.738 0.395 0.000 1.326 101 Q HN 0.497 nan 8.270 nan 0.000 0.423 102 M N 4.063 123.539 119.600 -0.207 0.000 2.321 102 M HA 0.541 5.021 4.480 0.000 0.000 0.315 102 M C -2.053 174.053 176.300 -0.322 0.000 1.052 102 M CA -0.346 54.858 55.300 -0.161 0.000 0.936 102 M CB 0.930 33.500 32.600 -0.051 0.000 1.639 102 M HN 0.653 nan 8.290 nan 0.000 0.433 103 F N 4.619 124.644 119.950 0.125 0.000 2.565 103 F HA 0.599 5.126 4.527 0.000 0.000 0.313 103 F C -0.807 175.014 175.800 0.036 0.000 1.091 103 F CA -0.928 57.130 58.000 0.097 0.000 0.915 103 F CB 1.669 40.734 39.000 0.108 0.000 1.208 103 F HN 0.428 nan 8.300 nan 0.000 0.453 104 L N 4.435 125.782 121.223 0.208 0.000 2.319 104 L HA 0.635 4.975 4.340 0.000 0.000 0.281 104 L C -1.299 175.609 176.870 0.063 0.000 1.005 104 L CA -0.441 54.469 54.840 0.116 0.000 0.828 104 L CB 1.024 43.147 42.059 0.106 0.000 1.227 104 L HN 0.503 nan 8.230 nan 0.000 0.415 105 L N 5.127 126.365 121.223 0.025 0.000 2.317 105 L HA 0.628 4.968 4.340 0.000 0.000 0.281 105 L C -0.189 176.854 176.870 0.290 0.000 1.024 105 L CA -0.622 54.243 54.840 0.042 0.000 0.810 105 L CB 1.468 43.445 42.059 -0.137 0.000 1.240 105 L HN 0.531 nan 8.230 nan 0.000 0.427 106 K N 2.547 123.115 120.400 0.280 0.000 2.482 106 K HA 0.214 4.534 4.320 0.000 0.000 0.251 106 K C -1.108 175.439 176.600 -0.088 0.000 0.936 106 K CA -0.678 55.707 56.287 0.162 0.000 0.791 106 K CB 1.911 34.450 32.500 0.066 0.000 1.213 106 K HN 0.540 nan 8.250 nan 0.000 0.428 107 N N 5.699 124.054 118.700 -0.575 0.000 2.605 107 N HA 0.138 4.878 4.740 0.000 0.000 0.258 107 N C -0.935 174.313 175.510 -0.438 0.000 1.156 107 N CA 0.078 52.576 53.050 -0.920 0.000 1.008 107 N CB -0.059 37.478 38.487 -1.583 0.000 1.354 107 N HN 0.481 nan 8.380 nan 0.000 0.509 108 I N 2.576 122.991 120.570 -0.259 0.000 2.378 108 I HA 0.114 4.284 4.170 0.000 0.000 0.291 108 I C 0.677 176.722 176.117 -0.121 0.000 0.992 108 I CA -0.752 60.460 61.300 -0.145 0.000 1.154 108 I CB 1.087 39.045 38.000 -0.070 0.000 1.315 108 I HN 0.376 nan 8.210 nan 0.000 0.448 109 N N 5.223 123.861 118.700 -0.104 0.000 2.714 109 N HA -0.226 4.514 4.740 0.000 0.000 0.253 109 N C -0.342 175.112 175.510 -0.094 0.000 1.024 109 N CA 1.036 54.038 53.050 -0.080 0.000 0.726 109 N CB -0.830 37.630 38.487 -0.046 0.000 0.908 109 N HN 0.808 nan 8.380 nan 0.000 0.542 110 D N -2.803 117.514 120.400 -0.138 0.000 2.870 110 D HA -0.190 4.450 4.640 0.000 0.000 0.228 110 D C -0.184 176.034 176.300 -0.136 0.000 1.147 110 D CA 1.493 55.408 54.000 -0.142 0.000 0.757 110 D CB -1.314 39.438 40.800 -0.081 0.000 1.091 110 D HN 0.778 nan 8.370 nan 0.000 0.429 111 A N -0.595 122.114 122.820 -0.186 0.000 2.574 111 A HA 0.555 4.875 4.320 0.000 0.000 0.297 111 A C -1.478 176.007 177.584 -0.165 0.000 1.062 111 A CA -0.810 51.166 52.037 -0.101 0.000 0.686 111 A CB 0.981 19.970 19.000 -0.018 0.000 1.285 111 A HN 0.085 nan 8.150 nan 0.000 0.403 112 W N 2.135 123.421 121.300 -0.025 0.000 2.357 112 W HA 0.482 5.142 4.660 0.000 0.000 0.317 112 W C 0.381 176.858 176.519 -0.070 0.000 1.101 112 W CA -0.263 57.050 57.345 -0.054 0.000 1.380 112 W CB 1.294 30.708 29.460 -0.077 0.000 1.266 112 W HN 0.644 nan 8.180 nan 0.000 0.419 113 V N 1.349 121.327 119.914 0.106 0.000 2.617 113 V HA 0.457 4.577 4.120 0.000 0.000 0.298 113 V C 0.080 176.186 176.094 0.020 0.000 1.048 113 V CA -1.615 60.724 62.300 0.064 0.000 0.964 113 V CB 1.050 32.912 31.823 0.065 0.000 1.004 113 V HN 0.584 nan 8.190 nan 0.000 0.466 114 C N 4.929 124.226 119.300 -0.006 0.000 2.482 114 C HA 0.540 5.000 4.460 0.000 0.000 0.378 114 C C 1.908 177.030 174.990 0.221 0.000 1.284 114 C CA 0.564 59.596 59.018 0.024 0.000 1.826 114 C CB -0.112 27.668 27.740 0.065 0.000 2.473 114 C HN 1.218 nan 8.230 nan 0.000 0.562 115 T N 2.380 117.041 114.554 0.179 0.000 2.983 115 T HA 0.154 4.504 4.350 0.000 0.000 0.250 115 T C 0.503 175.331 174.700 0.214 0.000 1.037 115 T CA 0.494 62.706 62.100 0.186 0.000 1.142 115 T CB -0.085 68.857 68.868 0.122 0.000 0.876 115 T HN 0.731 nan 8.240 nan 0.000 0.455 116 N N 1.908 120.735 118.700 0.212 0.000 2.296 116 N HA 0.489 5.229 4.740 0.000 0.000 0.294 116 N C -2.095 173.557 175.510 0.237 0.000 1.033 116 N CA -0.339 52.826 53.050 0.192 0.000 0.839 116 N CB 2.325 40.889 38.487 0.127 0.000 1.395 116 N HN 0.319 nan 8.380 nan 0.000 0.479 117 D N 2.257 122.792 120.400 0.225 0.000 2.964 117 D HA 0.466 5.106 4.640 0.000 0.000 0.234 117 D C -1.241 175.131 176.300 0.121 0.000 1.223 117 D CA -0.210 53.893 54.000 0.171 0.000 0.889 117 D CB 1.581 42.617 40.800 0.393 0.000 1.609 117 D HN 0.343 nan 8.370 nan 0.000 0.523 118 M N 3.550 123.157 119.600 0.012 0.000 2.224 118 M HA 0.360 4.840 4.480 0.000 0.000 0.281 118 M C -1.541 174.796 176.300 0.062 0.000 1.025 118 M CA -0.904 54.435 55.300 0.065 0.000 0.954 118 M CB 2.370 34.986 32.600 0.027 0.000 1.639 118 M HN 0.376 nan 8.290 nan 0.000 0.461 119 F N 3.199 123.098 119.950 -0.085 0.000 2.532 119 F HA 0.856 5.383 4.527 0.000 0.000 0.321 119 F C -1.178 174.466 175.800 -0.260 0.000 1.089 119 F CA -0.457 57.415 58.000 -0.213 0.000 0.926 119 F CB 1.283 39.994 39.000 -0.482 0.000 1.168 119 F HN 0.454 nan 8.300 nan 0.000 0.459 120 R N 4.552 124.401 120.500 -1.084 0.000 2.584 120 R HA 0.512 4.852 4.340 0.000 0.000 0.276 120 R C -1.602 174.133 176.300 -0.942 0.000 1.046 120 R CA -0.948 54.641 56.100 -0.852 0.000 0.906 120 R CB 1.700 31.805 30.300 -0.326 0.000 1.215 120 R HN 0.781 nan 8.270 nan 0.000 0.449 121 L N 1.242 122.061 121.223 -0.673 0.000 2.453 121 L HA 0.502 4.842 4.340 0.000 0.000 0.261 121 L C 0.685 177.391 176.870 -0.273 0.000 1.179 121 L CA -0.515 54.096 54.840 -0.380 0.000 0.813 121 L CB 0.919 42.870 42.059 -0.182 0.000 1.110 121 L HN 0.736 nan 8.230 nan 0.000 0.466 122 A N 4.409 127.069 122.820 -0.267 0.000 3.078 122 A HA 0.525 4.845 4.320 0.000 0.000 0.279 122 A C -0.372 176.978 177.584 -0.390 0.000 1.594 122 A CA -0.251 51.622 52.037 -0.274 0.000 1.301 122 A CB -0.795 18.028 19.000 -0.295 0.000 1.162 122 A HN 0.518 nan 8.150 nan 0.000 0.585 123 L N 1.602 122.551 121.223 -0.457 0.000 2.333 123 L HA 0.488 4.828 4.340 0.000 0.000 0.280 123 L C 0.057 176.599 176.870 -0.547 0.000 1.004 123 L CA -0.610 53.978 54.840 -0.420 0.000 0.820 123 L CB 1.558 43.500 42.059 -0.195 0.000 1.247 123 L HN 0.719 nan 8.230 nan 0.000 0.416 124 H N 0.922 119.987 119.070 -0.009 0.000 3.164 124 H HA 0.403 4.959 4.556 0.000 0.000 0.252 124 H C 0.206 175.488 175.328 -0.077 0.000 1.619 124 H CA -0.799 55.240 56.048 -0.015 0.000 1.642 124 H CB 0.889 30.678 29.762 0.045 0.000 1.612 124 H HN 0.430 nan 8.280 nan 0.000 0.951 125 N N -0.491 118.203 118.700 -0.009 0.000 2.348 125 N HA 0.058 4.798 4.740 0.000 0.000 0.183 125 N C -0.920 174.314 175.510 -0.461 0.000 1.094 125 N CA 0.370 53.233 53.050 -0.313 0.000 0.885 125 N CB 0.821 38.976 38.487 -0.553 0.000 1.065 125 N HN 0.179 nan 8.380 nan 0.000 0.472 126 F N 0.944 120.936 119.950 0.070 0.000 2.427 126 F HA 0.576 5.103 4.527 0.000 0.000 0.346 126 F C 1.235 177.064 175.800 0.047 0.000 1.120 126 F CA -1.102 56.923 58.000 0.041 0.000 1.033 126 F CB 1.416 40.426 39.000 0.018 0.000 1.126 126 F HN -0.200 nan 8.300 nan 0.000 0.462 127 G N 0.000 108.909 108.800 0.181 0.000 5.446 127 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 127 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 127 G CA 0.000 45.168 45.100 0.114 0.000 0.502 127 G HN 0.000 nan 8.290 nan 0.000 0.925