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 1jb2_1_A DATA FIRST_RESID 4 DATA SEQUENCE KPIWEQIGSS FINHYYQLFD NDRTQLGAIY IDASCLTWEG QQFQGKAAIV DATA SEQUENCE EKLSSLPFQK IQHSITAQDH QPTPDSCIIS EVVGQLKADE DPIMGFHQMF DATA SEQUENCE LLKNINDAWV CTNDMFRLAL HNF 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 0.000 176.403 176.600 -0.329 0.000 0.988 4 K CA 0.000 56.164 56.287 -0.205 0.000 0.838 4 K CB 0.000 32.390 32.500 -0.183 0.000 1.064 5 P HA 0.059 nan 4.420 nan 0.000 0.269 5 P C 0.796 177.639 177.300 -0.762 0.000 1.217 5 P CA -0.511 62.050 63.100 -0.898 0.000 0.783 5 P CB 0.460 31.030 31.700 -1.884 0.000 0.898 6 I N 0.018 120.247 120.570 -0.569 0.000 2.286 6 I HA -0.174 3.996 4.170 -0.000 0.000 0.248 6 I C 1.948 177.912 176.117 -0.254 0.000 1.115 6 I CA 1.424 62.553 61.300 -0.285 0.000 1.392 6 I CB -1.375 36.579 38.000 -0.077 0.000 1.065 6 I HN 0.637 nan 8.210 nan 0.000 0.418 7 W N 1.333 122.573 121.300 -0.100 0.000 2.425 7 W HA -0.090 4.570 4.660 -0.000 0.000 0.277 7 W C 2.024 178.417 176.519 -0.210 0.000 1.231 7 W CA 0.879 58.133 57.345 -0.152 0.000 1.248 7 W CB -1.165 28.254 29.460 -0.067 0.000 1.117 7 W HN 0.120 nan 8.180 nan 0.000 0.568 8 E N 0.387 120.324 120.200 -0.439 0.000 2.112 8 E HA -0.185 4.165 4.350 -0.000 0.000 0.190 8 E C 2.261 178.618 176.600 -0.404 0.000 0.979 8 E CA 1.052 57.245 56.400 -0.345 0.000 0.814 8 E CB -0.152 29.377 29.700 -0.284 0.000 0.762 8 E HN 0.444 nan 8.360 nan 0.000 0.460 9 Q N 0.081 119.679 119.800 -0.336 0.000 2.050 9 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 9 Q C 2.152 177.991 176.000 -0.268 0.000 0.980 9 Q CA 1.062 56.711 55.803 -0.256 0.000 0.840 9 Q CB 0.088 28.702 28.738 -0.206 0.000 0.898 9 Q HN 0.335 nan 8.270 nan 0.000 0.424 10 I N -0.081 120.298 120.570 -0.319 0.000 2.233 10 I HA -0.121 4.049 4.170 -0.000 0.000 0.243 10 I C 2.342 178.230 176.117 -0.382 0.000 1.093 10 I CA 1.481 62.543 61.300 -0.398 0.000 1.380 10 I CB -1.704 35.896 38.000 -0.667 0.000 1.067 10 I HN 0.232 nan 8.210 nan 0.000 0.413 11 G N -0.013 108.518 108.800 -0.449 0.000 2.418 11 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 11 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 11 G C 1.886 176.583 174.900 -0.339 0.000 1.158 11 G CA 1.191 46.050 45.100 -0.401 0.000 0.771 11 G HN 0.416 nan 8.290 nan 0.000 0.545 12 S N 1.004 116.375 115.700 -0.549 0.000 2.356 12 S HA -0.163 4.307 4.470 -0.000 0.000 0.223 12 S C 2.759 177.334 174.600 -0.042 0.000 1.032 12 S CA 2.109 60.196 58.200 -0.188 0.000 1.005 12 S CB -0.479 62.614 63.200 -0.178 0.000 0.867 12 S HN 0.535 nan 8.310 nan 0.000 0.449 13 S N 0.377 116.028 115.700 -0.082 0.000 2.383 13 S HA -0.061 4.409 4.470 -0.000 0.000 0.227 13 S C 1.643 176.242 174.600 -0.001 0.000 1.026 13 S CA 1.014 59.192 58.200 -0.037 0.000 0.981 13 S CB -0.944 62.215 63.200 -0.069 0.000 0.818 13 S HN 0.587 nan 8.310 nan 0.000 0.472 14 F N 2.448 122.327 119.950 -0.120 0.000 2.102 14 F HA -0.052 4.475 4.527 -0.000 0.000 0.298 14 F C 2.083 177.825 175.800 -0.097 0.000 1.105 14 F CA 1.182 59.125 58.000 -0.095 0.000 1.239 14 F CB -0.253 38.642 39.000 -0.175 0.000 0.991 14 F HN 0.063 nan 8.300 nan 0.000 0.474 15 I N 0.984 121.616 120.570 0.104 0.000 2.118 15 I HA -0.388 3.782 4.170 -0.000 0.000 0.241 15 I C 2.365 178.591 176.117 0.181 0.000 1.070 15 I CA 1.946 63.282 61.300 0.059 0.000 1.327 15 I CB -1.840 36.301 38.000 0.234 0.000 1.034 15 I HN 0.403 nan 8.210 nan 0.000 0.405 16 N N -0.079 118.721 118.700 0.166 0.000 2.061 16 N HA -0.305 4.435 4.740 -0.000 0.000 0.193 16 N C 2.171 177.749 175.510 0.113 0.000 1.030 16 N CA 1.722 54.872 53.050 0.167 0.000 0.856 16 N CB -0.176 38.371 38.487 0.101 0.000 1.023 16 N HN 0.377 nan 8.380 nan 0.000 0.424 17 H N -0.435 118.577 119.070 -0.097 0.000 2.353 17 H HA -0.167 4.389 4.556 -0.000 0.000 0.300 17 H C 1.927 177.123 175.328 -0.220 0.000 1.090 17 H CA 2.101 58.040 56.048 -0.183 0.000 1.327 17 H CB -0.747 28.828 29.762 -0.311 0.000 1.383 17 H HN 0.414 nan 8.280 nan 0.000 0.508 18 Y N -0.048 119.941 120.300 -0.518 0.000 2.097 18 Y HA -0.349 4.201 4.550 -0.000 0.000 0.282 18 Y C 1.785 177.421 175.900 -0.440 0.000 1.152 18 Y CA 2.185 59.933 58.100 -0.586 0.000 1.136 18 Y CB -0.756 37.285 38.460 -0.698 0.000 0.975 18 Y HN 0.297 nan 8.280 nan 0.000 0.498 19 Y N -0.132 120.156 120.300 -0.020 0.000 2.373 19 Y HA -0.216 4.334 4.550 0.000 0.000 0.293 19 Y C 2.565 178.407 175.900 -0.097 0.000 1.129 19 Y CA 0.978 59.011 58.100 -0.111 0.000 1.226 19 Y CB -0.218 38.232 38.460 -0.017 0.000 1.000 19 Y HN 0.185 nan 8.280 nan 0.000 0.549 20 Q N -0.268 119.530 119.800 -0.002 0.000 2.079 20 Q HA -0.149 4.191 4.340 -0.000 0.000 0.200 20 Q C 2.329 178.267 176.000 -0.104 0.000 0.974 20 Q CA 1.031 56.819 55.803 -0.024 0.000 0.840 20 Q CB -0.568 28.149 28.738 -0.035 0.000 0.898 20 Q HN 0.417 nan 8.270 nan 0.000 0.430 21 L N -0.307 120.749 121.223 -0.278 0.000 2.017 21 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 21 L C 2.169 178.917 176.870 -0.204 0.000 1.073 21 L CA 1.519 56.175 54.840 -0.307 0.000 0.745 21 L CB -1.002 40.756 42.059 -0.501 0.000 0.894 21 L HN 0.151 nan 8.230 nan 0.000 0.432 22 F N 0.215 119.939 119.950 -0.378 0.000 2.134 22 F HA -0.257 4.269 4.527 -0.000 0.000 0.299 22 F C 2.038 177.826 175.800 -0.020 0.000 1.097 22 F CA 1.565 59.416 58.000 -0.249 0.000 1.264 22 F CB 0.074 38.825 39.000 -0.415 0.000 1.001 22 F HN 0.199 nan 8.300 nan 0.000 0.479 23 D N -0.820 119.750 120.400 0.284 0.000 2.323 23 D HA -0.054 4.586 4.640 -0.000 0.000 0.209 23 D C 1.275 177.650 176.300 0.126 0.000 0.973 23 D CA 0.750 54.895 54.000 0.240 0.000 0.874 23 D CB -0.167 40.759 40.800 0.210 0.000 0.930 23 D HN 0.362 nan 8.370 nan 0.000 0.521 24 N N -0.325 118.409 118.700 0.057 0.000 2.239 24 N HA -0.009 4.731 4.740 -0.000 0.000 0.208 24 N C -0.553 174.948 175.510 -0.015 0.000 1.200 24 N CA 0.169 53.231 53.050 0.021 0.000 0.895 24 N CB 1.874 40.367 38.487 0.009 0.000 1.085 24 N HN -0.042 nan 8.380 nan 0.000 0.500 25 D N 0.255 120.622 120.400 -0.056 0.000 3.171 25 D HA 0.055 4.695 4.640 -0.000 0.000 0.240 25 D C 0.819 177.028 176.300 -0.153 0.000 1.432 25 D CA -0.161 53.787 54.000 -0.087 0.000 0.892 25 D CB 0.259 41.014 40.800 -0.075 0.000 1.499 25 D HN 0.077 nan 8.370 nan 0.000 0.597 26 R N -0.393 119.990 120.500 -0.196 0.000 2.241 26 R HA -0.099 4.241 4.340 -0.000 0.000 0.224 26 R C 1.447 177.586 176.300 -0.268 0.000 1.101 26 R CA 1.981 57.883 56.100 -0.331 0.000 0.995 26 R CB -0.832 29.179 30.300 -0.482 0.000 0.870 26 R HN 0.220 nan 8.270 nan 0.000 0.463 27 T N -2.264 112.176 114.554 -0.190 0.000 3.051 27 T HA -0.077 4.273 4.350 -0.000 0.000 0.269 27 T C 1.540 176.171 174.700 -0.115 0.000 1.127 27 T CA 0.906 62.916 62.100 -0.149 0.000 1.107 27 T CB -0.083 68.716 68.868 -0.114 0.000 0.898 27 T HN 0.466 nan 8.240 nan 0.000 0.517 28 Q N -0.171 119.556 119.800 -0.121 0.000 2.319 28 Q HA 0.373 4.713 4.340 -0.000 0.000 0.202 28 Q C 1.853 177.798 176.000 -0.092 0.000 0.896 28 Q CA -0.150 55.599 55.803 -0.089 0.000 0.942 28 Q CB -0.040 28.645 28.738 -0.087 0.000 1.083 28 Q HN 0.507 nan 8.270 nan 0.000 0.510 29 L N -0.303 120.846 121.223 -0.123 0.000 2.191 29 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 29 L C 2.223 179.161 176.870 0.113 0.000 1.103 29 L CA 1.084 55.877 54.840 -0.079 0.000 0.769 29 L CB -0.472 41.517 42.059 -0.117 0.000 0.908 29 L HN 0.339 nan 8.230 nan 0.000 0.438 30 G N -0.371 108.505 108.800 0.127 0.000 2.462 30 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.220 30 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.220 30 G C 1.726 176.746 174.900 0.200 0.000 1.121 30 G CA 0.725 45.964 45.100 0.232 0.000 0.758 30 G HN 0.478 nan 8.290 nan 0.000 0.559 31 A N 0.985 123.862 122.820 0.096 0.000 2.070 31 A HA 0.029 4.349 4.320 -0.000 0.000 0.220 31 A C 2.166 179.803 177.584 0.089 0.000 1.159 31 A CA 1.501 53.586 52.037 0.079 0.000 0.656 31 A CB -0.319 18.709 19.000 0.047 0.000 0.800 31 A HN 0.817 nan 8.150 nan 0.000 0.453 32 I N -5.086 115.510 120.570 0.044 0.000 3.793 32 I HA 0.314 4.484 4.170 -0.000 0.000 0.315 32 I C 0.114 176.227 176.117 -0.008 0.000 1.275 32 I CA -0.381 60.938 61.300 0.032 0.000 1.214 32 I CB -0.563 37.418 38.000 -0.030 0.000 1.018 32 I HN 0.174 nan 8.210 nan 0.000 0.439 33 Y N 1.508 121.930 120.300 0.204 0.000 2.602 33 Y HA 0.750 5.299 4.550 -0.000 0.000 0.330 33 Y C 0.364 176.338 175.900 0.123 0.000 1.114 33 Y CA -1.275 56.931 58.100 0.178 0.000 1.182 33 Y CB 1.476 40.030 38.460 0.157 0.000 1.305 33 Y HN -0.000 nan 8.280 nan 0.000 0.502 34 I N -2.849 117.897 120.570 0.293 0.000 3.206 34 I HA 0.502 4.672 4.170 -0.000 0.000 0.313 34 I C -0.062 176.138 176.117 0.139 0.000 1.103 34 I CA -0.930 60.472 61.300 0.170 0.000 0.985 34 I CB 1.767 39.841 38.000 0.125 0.000 1.240 34 I HN 0.413 nan 8.210 nan 0.000 0.464 35 D N 1.885 122.340 120.400 0.091 0.000 2.149 35 D HA -0.140 4.500 4.640 -0.000 0.000 0.198 35 D C 1.867 178.207 176.300 0.066 0.000 0.990 35 D CA 2.039 56.079 54.000 0.067 0.000 0.839 35 D CB 0.015 40.844 40.800 0.048 0.000 0.948 35 D HN 0.701 nan 8.370 nan 0.000 0.460 36 A N 0.219 123.083 122.820 0.074 0.000 2.251 36 A HA 0.105 4.425 4.320 -0.000 0.000 0.209 36 A C 1.160 178.799 177.584 0.093 0.000 1.187 36 A CA -0.057 52.023 52.037 0.070 0.000 0.823 36 A CB 0.078 19.113 19.000 0.060 0.000 0.846 36 A HN 0.004 nan 8.150 nan 0.000 0.486 37 S N -0.463 115.314 115.700 0.128 0.000 2.568 37 S HA 0.272 4.742 4.470 -0.000 0.000 0.282 37 S C -0.040 174.628 174.600 0.113 0.000 1.338 37 S CA 0.048 58.353 58.200 0.174 0.000 1.045 37 S CB 0.284 63.670 63.200 0.310 0.000 0.873 37 S HN 0.471 nan 8.310 nan 0.000 0.516 38 C N 3.051 122.431 119.300 0.133 0.000 2.563 38 C HA 0.792 5.252 4.460 -0.000 0.000 0.314 38 C C -0.308 174.771 174.990 0.148 0.000 1.199 38 C CA -0.774 58.311 59.018 0.112 0.000 1.564 38 C CB 0.992 28.790 27.740 0.096 0.000 2.173 38 C HN 0.823 nan 8.230 nan 0.000 0.485 39 L N 2.276 123.602 121.223 0.172 0.000 2.401 39 L HA 0.796 5.136 4.340 -0.000 0.000 0.266 39 L C -0.448 176.620 176.870 0.331 0.000 0.991 39 L CA 0.332 55.327 54.840 0.258 0.000 0.818 39 L CB 2.273 44.480 42.059 0.246 0.000 1.321 39 L HN 0.721 nan 8.230 nan 0.000 0.413 40 T N 4.068 118.823 114.554 0.336 0.000 2.847 40 T HA 0.293 4.643 4.350 -0.000 0.000 0.291 40 T C -1.537 173.437 174.700 0.456 0.000 0.998 40 T CA -0.050 62.244 62.100 0.324 0.000 0.967 40 T CB 0.770 69.737 68.868 0.164 0.000 0.954 40 T HN 0.587 nan 8.240 nan 0.000 0.441 41 W N 3.710 125.246 121.300 0.393 0.000 2.296 41 W HA 0.292 4.952 4.660 -0.000 0.000 0.316 41 W C -0.206 176.536 176.519 0.371 0.000 1.022 41 W CA -0.701 56.907 57.345 0.438 0.000 1.324 41 W CB 0.170 29.870 29.460 0.401 0.000 1.227 41 W HN 0.946 nan 8.180 nan 0.000 0.409 42 E N 3.144 123.340 120.200 -0.006 0.000 2.476 42 E HA -0.234 4.116 4.350 -0.000 0.000 0.251 42 E C 1.071 177.718 176.600 0.078 0.000 1.130 42 E CA 1.104 57.482 56.400 -0.036 0.000 0.736 42 E CB -1.209 28.508 29.700 0.028 0.000 1.298 42 E HN 0.952 nan 8.360 nan 0.000 0.400 43 G N -0.528 108.322 108.800 0.084 0.000 2.217 43 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.246 43 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.246 43 G C 0.112 175.066 174.900 0.091 0.000 0.990 43 G CA 0.418 45.559 45.100 0.069 0.000 0.627 43 G HN 0.321 nan 8.290 nan 0.000 0.522 44 Q N 1.126 121.032 119.800 0.176 0.000 2.241 44 Q HA 0.663 5.003 4.340 -0.000 0.000 0.254 44 Q C 0.140 176.116 176.000 -0.040 0.000 0.917 44 Q CA -0.321 55.528 55.803 0.078 0.000 0.919 44 Q CB 0.671 29.532 28.738 0.204 0.000 1.237 44 Q HN 0.554 nan 8.270 nan 0.000 0.434 45 Q N 2.647 122.268 119.800 -0.298 0.000 2.243 45 Q HA 0.509 4.849 4.340 -0.000 0.000 0.252 45 Q C -1.130 174.424 176.000 -0.744 0.000 0.909 45 Q CA -0.153 55.470 55.803 -0.301 0.000 0.922 45 Q CB 1.230 29.875 28.738 -0.155 0.000 1.215 45 Q HN 0.518 nan 8.270 nan 0.000 0.427 46 F N 1.369 121.358 119.950 0.066 0.000 2.646 46 F HA 0.264 4.791 4.527 -0.000 0.000 0.364 46 F C -0.315 175.492 175.800 0.013 0.000 1.137 46 F CA -0.737 57.280 58.000 0.029 0.000 1.085 46 F CB 1.403 40.412 39.000 0.014 0.000 1.331 46 F HN 0.361 nan 8.300 nan 0.000 0.472 47 Q N 1.891 121.739 119.800 0.081 0.000 2.256 47 Q HA 0.679 5.019 4.340 -0.000 0.000 0.254 47 Q C 0.268 176.303 176.000 0.059 0.000 0.916 47 Q CA -0.581 55.259 55.803 0.061 0.000 0.932 47 Q CB 2.005 30.759 28.738 0.026 0.000 1.207 47 Q HN 0.915 nan 8.270 nan 0.000 0.426 48 G N 1.577 110.407 108.800 0.050 0.000 2.788 48 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.686 48 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.686 48 G C -0.010 174.898 174.900 0.014 0.000 1.147 48 G CA -0.260 44.863 45.100 0.038 0.000 0.755 48 G HN 0.670 nan 8.290 nan 0.000 0.634 49 K N 0.948 121.355 120.400 0.012 0.000 2.032 49 K HA -0.021 4.299 4.320 -0.000 0.000 0.209 49 K C 2.946 179.525 176.600 -0.035 0.000 1.048 49 K CA 2.539 58.816 56.287 -0.015 0.000 0.927 49 K CB -0.306 32.222 32.500 0.047 0.000 0.712 49 K HN 1.140 nan 8.250 nan 0.000 0.441 50 A N 0.919 123.734 122.820 -0.007 0.000 1.883 50 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 50 A C 2.326 179.897 177.584 -0.021 0.000 1.186 50 A CA 2.142 54.172 52.037 -0.012 0.000 0.624 50 A CB -0.903 18.098 19.000 0.003 0.000 0.822 50 A HN 0.512 nan 8.150 nan 0.000 0.444 51 A N -0.354 122.475 122.820 0.014 0.000 1.930 51 A HA 0.011 4.331 4.320 -0.000 0.000 0.217 51 A C 2.117 179.685 177.584 -0.027 0.000 1.175 51 A CA 1.324 53.401 52.037 0.066 0.000 0.627 51 A CB -0.537 18.577 19.000 0.191 0.000 0.815 51 A HN 0.504 nan 8.150 nan 0.000 0.443 52 I N -0.449 120.073 120.570 -0.080 0.000 2.142 52 I HA -0.219 3.951 4.170 -0.000 0.000 0.240 52 I C 2.358 178.301 176.117 -0.290 0.000 1.078 52 I CA 1.233 62.390 61.300 -0.238 0.000 1.343 52 I CB -0.476 37.276 38.000 -0.413 0.000 1.046 52 I HN 0.142 nan 8.210 nan 0.000 0.405 53 V N 0.885 120.676 119.914 -0.204 0.000 2.332 53 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 53 V C 2.505 178.481 176.094 -0.197 0.000 1.055 53 V CA 2.311 64.512 62.300 -0.166 0.000 1.038 53 V CB -0.677 31.093 31.823 -0.090 0.000 0.651 53 V HN 0.501 nan 8.190 nan 0.000 0.450 54 E N 0.195 120.291 120.200 -0.174 0.000 2.106 54 E HA -0.286 4.063 4.350 -0.000 0.000 0.192 54 E C 2.162 178.597 176.600 -0.274 0.000 0.984 54 E CA 1.414 57.708 56.400 -0.176 0.000 0.806 54 E CB -0.047 29.590 29.700 -0.104 0.000 0.750 54 E HN 0.464 nan 8.360 nan 0.000 0.458 55 K N 0.706 120.860 120.400 -0.409 0.000 2.057 55 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 55 K C 1.975 178.211 176.600 -0.607 0.000 1.050 55 K CA 1.255 57.154 56.287 -0.645 0.000 0.935 55 K CB -0.360 31.379 32.500 -1.268 0.000 0.715 55 K HN 0.201 nan 8.250 nan 0.000 0.439 56 L N 0.191 121.090 121.223 -0.540 0.000 2.046 56 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 56 L C 2.260 178.849 176.870 -0.469 0.000 1.077 56 L CA 1.388 55.905 54.840 -0.538 0.000 0.747 56 L CB -0.511 41.297 42.059 -0.419 0.000 0.896 56 L HN 0.138 nan 8.230 nan 0.000 0.432 57 S N -0.314 115.169 115.700 -0.362 0.000 2.419 57 S HA -0.142 4.328 4.470 -0.000 0.000 0.233 57 S C 2.092 176.510 174.600 -0.303 0.000 1.016 57 S CA 1.460 59.478 58.200 -0.302 0.000 0.974 57 S CB -0.176 62.892 63.200 -0.219 0.000 0.786 57 S HN 0.621 nan 8.310 nan 0.000 0.492 58 S N 0.886 116.398 115.700 -0.313 0.000 2.527 58 S HA 0.192 4.662 4.470 -0.000 0.000 0.222 58 S C 0.551 174.978 174.600 -0.288 0.000 0.985 58 S CA -0.212 57.832 58.200 -0.260 0.000 0.921 58 S CB -0.602 62.469 63.200 -0.214 0.000 0.772 58 S HN 0.361 nan 8.310 nan 0.000 0.529 59 L N 3.208 124.192 121.223 -0.399 0.000 2.667 59 L HA 0.082 4.422 4.340 -0.000 0.000 0.278 59 L C -0.789 175.830 176.870 -0.418 0.000 1.217 59 L CA -0.981 53.616 54.840 -0.405 0.000 0.935 59 L CB 0.009 41.737 42.059 -0.552 0.000 1.193 59 L HN 0.215 nan 8.230 nan 0.000 0.493 60 P HA -0.149 nan 4.420 nan 0.000 0.230 60 P C 0.168 177.431 177.300 -0.062 0.000 1.158 60 P CA 0.552 63.590 63.100 -0.103 0.000 0.769 60 P CB -0.078 31.628 31.700 0.010 0.000 0.807 61 F N -0.255 119.714 119.950 0.031 0.000 2.418 61 F HA 0.340 4.867 4.527 -0.000 0.000 0.341 61 F C 1.442 177.253 175.800 0.018 0.000 1.120 61 F CA -0.803 57.222 58.000 0.041 0.000 1.232 61 F CB -0.005 39.042 39.000 0.077 0.000 1.175 61 F HN -0.286 nan 8.300 nan 0.000 0.569 62 Q N 1.055 121.030 119.800 0.293 0.000 2.259 62 Q HA 0.129 4.469 4.340 -0.000 0.000 0.201 62 Q C 0.052 176.244 176.000 0.320 0.000 0.938 62 Q CA 0.637 56.547 55.803 0.178 0.000 0.872 62 Q CB 0.350 29.146 28.738 0.096 0.000 0.971 62 Q HN 0.726 nan 8.270 nan 0.000 0.494 63 K N 0.574 121.190 120.400 0.360 0.000 2.464 63 K HA 0.582 4.901 4.320 -0.000 0.000 0.253 63 K C -1.908 174.709 176.600 0.028 0.000 0.933 63 K CA -0.475 55.946 56.287 0.223 0.000 0.801 63 K CB 1.996 34.560 32.500 0.106 0.000 1.271 63 K HN 0.029 nan 8.250 nan 0.000 0.430 64 I N 1.865 122.370 120.570 -0.109 0.000 2.894 64 I HA 0.309 4.479 4.170 -0.000 0.000 0.302 64 I C -1.919 174.111 176.117 -0.145 0.000 1.188 64 I CA -0.496 60.589 61.300 -0.359 0.000 1.014 64 I CB 2.331 39.750 38.000 -0.969 0.000 1.242 64 I HN 0.738 nan 8.210 nan 0.000 0.430 65 Q N 4.633 124.311 119.800 -0.204 0.000 2.305 65 Q HA 0.434 4.774 4.340 -0.000 0.000 0.271 65 Q C -1.943 173.950 176.000 -0.177 0.000 1.046 65 Q CA -0.681 55.076 55.803 -0.078 0.000 0.798 65 Q CB 1.849 30.563 28.738 -0.041 0.000 1.286 65 Q HN 0.736 nan 8.270 nan 0.000 0.435 66 H N 0.425 119.456 119.070 -0.066 0.000 2.492 66 H HA 0.507 5.063 4.556 -0.000 0.000 0.345 66 H C -0.842 174.462 175.328 -0.040 0.000 1.136 66 H CA -0.283 55.710 56.048 -0.092 0.000 1.202 66 H CB 1.987 31.600 29.762 -0.248 0.000 1.524 66 H HN 0.529 nan 8.280 nan 0.000 0.506 67 S N 3.048 118.829 115.700 0.136 0.000 2.707 67 S HA 0.387 4.857 4.470 -0.000 0.000 0.303 67 S C -0.772 173.856 174.600 0.047 0.000 1.132 67 S CA -0.984 57.255 58.200 0.065 0.000 1.046 67 S CB 0.528 63.753 63.200 0.040 0.000 1.004 67 S HN 0.362 nan 8.310 nan 0.000 0.483 68 I N 4.203 124.769 120.570 -0.007 0.000 2.471 68 I HA 0.214 4.384 4.170 -0.000 0.000 0.286 68 I C 1.746 177.836 176.117 -0.045 0.000 1.079 68 I CA -0.147 61.127 61.300 -0.043 0.000 1.398 68 I CB 0.359 38.348 38.000 -0.018 0.000 1.403 68 I HN 1.001 nan 8.210 nan 0.000 0.530 69 T N 1.850 116.349 114.554 -0.090 0.000 2.990 69 T HA 0.569 4.919 4.350 -0.000 0.000 0.249 69 T C 0.512 175.179 174.700 -0.055 0.000 1.039 69 T CA 0.271 62.331 62.100 -0.067 0.000 1.036 69 T CB 0.556 69.375 68.868 -0.081 0.000 0.994 69 T HN 0.723 nan 8.240 nan 0.000 0.489 70 A N 1.191 123.965 122.820 -0.076 0.000 2.604 70 A HA 0.702 5.022 4.320 -0.000 0.000 0.295 70 A C -1.763 175.780 177.584 -0.068 0.000 1.067 70 A CA -1.163 50.842 52.037 -0.054 0.000 0.683 70 A CB 1.464 20.434 19.000 -0.050 0.000 1.281 70 A HN 0.541 nan 8.150 nan 0.000 0.407 71 Q N 0.838 120.608 119.800 -0.050 0.000 2.472 71 Q HA 0.735 5.074 4.340 -0.000 0.000 0.281 71 Q C -2.027 173.872 176.000 -0.168 0.000 0.997 71 Q CA -0.968 54.773 55.803 -0.105 0.000 0.828 71 Q CB 2.434 31.166 28.738 -0.011 0.000 1.443 71 Q HN 0.509 nan 8.270 nan 0.000 0.390 72 D N 0.794 120.987 120.400 -0.344 0.000 2.756 72 D HA 0.486 5.126 4.640 -0.000 0.000 0.226 72 D C -1.095 174.896 176.300 -0.515 0.000 1.186 72 D CA -0.381 53.464 54.000 -0.259 0.000 0.845 72 D CB 1.717 42.461 40.800 -0.093 0.000 1.610 72 D HN 0.483 nan 8.370 nan 0.000 0.465 73 H N 0.590 119.739 119.070 0.132 0.000 2.851 73 H HA 0.472 5.028 4.556 -0.000 0.000 0.372 73 H C -0.613 174.830 175.328 0.192 0.000 1.158 73 H CA -0.506 55.642 56.048 0.166 0.000 1.159 73 H CB 2.493 32.378 29.762 0.205 0.000 1.757 73 H HN 0.274 nan 8.280 nan 0.000 0.546 74 Q N 1.520 121.413 119.800 0.156 0.000 2.418 74 Q HA 0.339 4.679 4.340 -0.000 0.000 0.282 74 Q C -2.885 172.943 176.000 -0.286 0.000 1.044 74 Q CA -1.966 53.735 55.803 -0.169 0.000 0.813 74 Q CB 3.859 32.512 28.738 -0.141 0.000 1.428 74 Q HN 0.361 nan 8.270 nan 0.000 0.402 75 P HA 0.122 nan 4.420 nan 0.000 0.284 75 P C -0.813 176.342 177.300 -0.242 0.000 1.258 75 P CA -0.210 62.656 63.100 -0.390 0.000 0.824 75 P CB 1.490 32.799 31.700 -0.651 0.000 1.038 76 T N -1.709 112.785 114.554 -0.100 0.000 2.949 76 T HA 0.486 4.836 4.350 -0.000 0.000 0.287 76 T C -1.950 172.722 174.700 -0.046 0.000 1.034 76 T CA -2.108 59.952 62.100 -0.067 0.000 1.018 76 T CB 0.740 69.598 68.868 -0.017 0.000 1.135 76 T HN 0.071 nan 8.240 nan 0.000 0.532 77 P HA 0.038 nan 4.420 nan 0.000 0.220 77 P C 0.480 177.779 177.300 -0.002 0.000 1.148 77 P CA 0.798 63.883 63.100 -0.024 0.000 0.803 77 P CB 0.053 31.739 31.700 -0.023 0.000 0.782 78 D N -1.375 119.030 120.400 0.008 0.000 2.370 78 D HA 0.103 4.743 4.640 -0.000 0.000 0.230 78 D C 0.138 176.461 176.300 0.039 0.000 1.143 78 D CA 0.155 54.167 54.000 0.019 0.000 0.834 78 D CB -0.249 40.561 40.800 0.018 0.000 0.944 78 D HN -0.096 nan 8.370 nan 0.000 0.504 79 S N -0.642 115.091 115.700 0.054 0.000 3.586 79 S HA -0.171 4.299 4.470 -0.000 0.000 0.309 79 S C 0.563 175.281 174.600 0.196 0.000 1.195 79 S CA 0.195 58.461 58.200 0.110 0.000 0.895 79 S CB -1.971 61.289 63.200 0.100 0.000 0.983 79 S HN 0.434 nan 8.310 nan 0.000 0.563 80 C N 0.771 120.163 119.300 0.154 0.000 2.352 80 C HA 0.778 5.238 4.460 -0.000 0.000 0.387 80 C C 0.798 175.891 174.990 0.170 0.000 1.294 80 C CA -0.724 58.427 59.018 0.222 0.000 2.137 80 C CB 0.380 28.201 27.740 0.135 0.000 2.146 80 C HN 0.608 nan 8.230 nan 0.000 0.559 81 I N 1.418 122.073 120.570 0.141 0.000 2.466 81 I HA 0.452 4.622 4.170 -0.000 0.000 0.289 81 I C -0.598 175.552 176.117 0.055 0.000 1.026 81 I CA -0.151 61.175 61.300 0.043 0.000 1.078 81 I CB 1.313 39.255 38.000 -0.096 0.000 1.249 81 I HN 0.527 nan 8.210 nan 0.000 0.429 82 I N 5.323 125.930 120.570 0.061 0.000 2.354 82 I HA 0.450 4.620 4.170 -0.000 0.000 0.292 82 I C -0.506 175.681 176.117 0.115 0.000 0.989 82 I CA 0.274 61.619 61.300 0.075 0.000 1.188 82 I CB 1.028 39.050 38.000 0.036 0.000 1.342 82 I HN 0.524 nan 8.210 nan 0.000 0.457 83 S N 6.025 121.820 115.700 0.159 0.000 2.536 83 S HA 0.480 4.949 4.470 -0.000 0.000 0.298 83 S C -1.023 173.656 174.600 0.130 0.000 1.083 83 S CA -0.667 57.628 58.200 0.157 0.000 0.995 83 S CB 1.777 65.174 63.200 0.329 0.000 1.058 83 S HN 0.700 nan 8.310 nan 0.000 0.488 84 E N 1.544 121.733 120.200 -0.017 0.000 2.234 84 E HA 0.624 4.974 4.350 -0.000 0.000 0.266 84 E C -1.804 174.749 176.600 -0.078 0.000 0.877 84 E CA -0.679 55.720 56.400 -0.002 0.000 0.758 84 E CB 1.240 30.936 29.700 -0.005 0.000 1.170 84 E HN 0.359 nan 8.360 nan 0.000 0.415 85 V N 4.244 124.093 119.914 -0.108 0.000 2.588 85 V HA 0.482 4.602 4.120 -0.000 0.000 0.304 85 V C -0.636 175.174 176.094 -0.473 0.000 1.042 85 V CA -0.807 61.434 62.300 -0.097 0.000 0.877 85 V CB 1.822 33.842 31.823 0.329 0.000 0.996 85 V HN 0.580 nan 8.190 nan 0.000 0.425 86 V N 3.137 122.782 119.914 -0.448 0.000 2.604 86 V HA 1.034 5.154 4.120 -0.000 0.000 0.305 86 V C 0.494 176.224 176.094 -0.607 0.000 1.043 86 V CA 0.402 62.361 62.300 -0.568 0.000 0.888 86 V CB 1.563 33.222 31.823 -0.274 0.000 0.995 86 V HN 1.159 nan 8.190 nan 0.000 0.429 87 G N 3.643 111.873 108.800 -0.949 0.000 2.500 87 G HA2 0.546 4.506 3.960 -0.000 0.000 0.299 87 G HA3 0.546 4.506 3.960 -0.000 0.000 0.299 87 G C -1.925 172.750 174.900 -0.375 0.000 1.242 87 G CA -0.500 44.246 45.100 -0.591 0.000 0.859 87 G HN 0.510 nan 8.290 nan 0.000 0.481 88 Q N -1.050 118.799 119.800 0.082 0.000 2.484 88 Q HA 0.703 5.043 4.340 -0.000 0.000 0.285 88 Q C -1.404 174.775 176.000 0.298 0.000 1.097 88 Q CA -0.918 55.007 55.803 0.203 0.000 0.802 88 Q CB 2.948 31.723 28.738 0.060 0.000 1.444 88 Q HN 0.727 nan 8.270 nan 0.000 0.429 89 L N -1.871 119.435 121.223 0.138 0.000 2.466 89 L HA 0.715 5.055 4.340 -0.000 0.000 0.258 89 L C -1.344 175.452 176.870 -0.123 0.000 0.973 89 L CA -0.686 54.072 54.840 -0.136 0.000 0.826 89 L CB 1.837 43.627 42.059 -0.448 0.000 1.372 89 L HN 0.498 nan 8.230 nan 0.000 0.409 90 K N 1.649 121.941 120.400 -0.181 0.000 2.471 90 K HA 0.911 5.231 4.320 -0.000 0.000 0.252 90 K C -1.530 174.968 176.600 -0.170 0.000 0.938 90 K CA -0.546 55.671 56.287 -0.118 0.000 0.796 90 K CB 2.023 34.483 32.500 -0.067 0.000 1.161 90 K HN 1.093 nan 8.250 nan 0.000 0.425 91 A N 4.328 127.072 122.820 -0.127 0.000 2.304 91 A HA 0.426 4.746 4.320 -0.000 0.000 0.314 91 A C -0.059 177.521 177.584 -0.007 0.000 1.187 91 A CA -0.418 51.540 52.037 -0.132 0.000 0.810 91 A CB 0.525 19.457 19.000 -0.113 0.000 1.183 91 A HN 1.034 nan 8.150 nan 0.000 0.487 92 D N 1.045 121.458 120.400 0.021 0.000 4.056 92 D HA -0.212 4.428 4.640 -0.000 0.000 0.169 92 D C 0.487 176.806 176.300 0.032 0.000 0.744 92 D CA 2.059 56.091 54.000 0.053 0.000 1.006 92 D CB -0.275 40.581 40.800 0.094 0.000 0.448 92 D HN 0.681 nan 8.370 nan 0.000 0.412 93 E N 1.599 121.823 120.200 0.040 0.000 2.481 93 E HA 0.088 4.438 4.350 -0.000 0.000 0.198 93 E C -0.180 176.437 176.600 0.029 0.000 1.027 93 E CA 0.101 56.519 56.400 0.030 0.000 0.900 93 E CB 0.047 29.765 29.700 0.031 0.000 0.993 93 E HN 0.381 nan 8.360 nan 0.000 0.482 94 D N 2.918 123.339 120.400 0.035 0.000 2.368 94 D HA 0.091 4.730 4.640 -0.000 0.000 0.240 94 D C -1.880 174.432 176.300 0.020 0.000 1.169 94 D CA -1.080 52.941 54.000 0.036 0.000 0.906 94 D CB 0.540 41.371 40.800 0.052 0.000 1.187 94 D HN -0.012 nan 8.370 nan 0.000 0.435 95 P HA 0.101 nan 4.420 nan 0.000 0.274 95 P C 0.154 177.458 177.300 0.007 0.000 1.237 95 P CA -0.529 62.578 63.100 0.011 0.000 0.793 95 P CB 0.869 32.576 31.700 0.011 0.000 0.977 96 I N 1.612 122.182 120.570 0.001 0.000 2.775 96 I HA 0.030 4.200 4.170 -0.000 0.000 0.290 96 I C 0.995 177.120 176.117 0.012 0.000 1.203 96 I CA 1.039 62.339 61.300 0.001 0.000 1.433 96 I CB -0.932 37.066 38.000 -0.003 0.000 1.354 96 I HN 0.356 nan 8.210 nan 0.000 0.579 97 M N 4.453 124.072 119.600 0.032 0.000 2.501 97 M HA 0.496 4.976 4.480 -0.000 0.000 0.293 97 M C 0.161 176.519 176.300 0.096 0.000 1.192 97 M CA -0.621 54.711 55.300 0.053 0.000 0.886 97 M CB 2.351 34.993 32.600 0.071 0.000 1.710 97 M HN 0.616 nan 8.290 nan 0.000 0.457 98 G N 1.528 110.368 108.800 0.067 0.000 2.448 98 G HA2 0.717 4.677 3.960 -0.000 0.000 0.285 98 G HA3 0.717 4.677 3.960 -0.000 0.000 0.285 98 G C -1.279 173.709 174.900 0.146 0.000 1.176 98 G CA -0.264 44.871 45.100 0.059 0.000 0.852 98 G HN 0.726 nan 8.290 nan 0.000 0.530 99 F N -0.188 119.772 119.950 0.016 0.000 2.662 99 F HA 0.704 5.231 4.527 -0.000 0.000 0.312 99 F C -1.203 174.608 175.800 0.018 0.000 1.113 99 F CA -1.456 56.520 58.000 -0.040 0.000 0.951 99 F CB 1.903 40.944 39.000 0.068 0.000 1.344 99 F HN 0.591 nan 8.300 nan 0.000 0.462 100 H N 1.652 120.704 119.070 -0.030 0.000 2.717 100 H HA 0.527 5.083 4.556 -0.000 0.000 0.366 100 H C -1.975 173.425 175.328 0.120 0.000 1.132 100 H CA -0.373 55.631 56.048 -0.073 0.000 1.180 100 H CB 2.441 32.126 29.762 -0.128 0.000 1.678 100 H HN 0.964 nan 8.280 nan 0.000 0.537 101 Q N 4.510 124.440 119.800 0.216 0.000 2.309 101 Q HA 0.451 4.791 4.340 -0.000 0.000 0.273 101 Q C -1.303 174.686 176.000 -0.018 0.000 1.040 101 Q CA -0.867 55.049 55.803 0.189 0.000 0.834 101 Q CB 2.142 31.093 28.738 0.355 0.000 1.345 101 Q HN 0.640 nan 8.270 nan 0.000 0.414 102 M N 1.814 121.301 119.600 -0.188 0.000 2.528 102 M HA 0.628 5.108 4.480 -0.000 0.000 0.321 102 M C -1.320 174.741 176.300 -0.399 0.000 1.153 102 M CA -0.730 54.489 55.300 -0.134 0.000 0.951 102 M CB 1.452 34.048 32.600 -0.007 0.000 1.705 102 M HN 0.428 nan 8.290 nan 0.000 0.451 103 F N 2.064 122.044 119.950 0.051 0.000 2.556 103 F HA 0.657 5.184 4.527 -0.000 0.000 0.314 103 F C -0.978 174.815 175.800 -0.011 0.000 1.106 103 F CA -0.916 57.087 58.000 0.006 0.000 0.911 103 F CB 2.116 41.080 39.000 -0.060 0.000 1.190 103 F HN 0.475 nan 8.300 nan 0.000 0.448 104 L N 4.639 125.963 121.223 0.168 0.000 2.313 104 L HA 0.682 5.022 4.340 -0.000 0.000 0.283 104 L C -1.350 175.555 176.870 0.058 0.000 1.013 104 L CA -0.503 54.397 54.840 0.101 0.000 0.816 104 L CB 1.115 43.228 42.059 0.090 0.000 1.236 104 L HN 0.508 nan 8.230 nan 0.000 0.419 105 L N 4.856 126.097 121.223 0.030 0.000 2.334 105 L HA 0.665 5.005 4.340 -0.000 0.000 0.273 105 L C -0.430 176.614 176.870 0.290 0.000 1.013 105 L CA -0.793 54.065 54.840 0.030 0.000 0.816 105 L CB 1.832 43.799 42.059 -0.153 0.000 1.278 105 L HN 0.580 nan 8.230 nan 0.000 0.431 106 K N 1.656 122.233 120.400 0.294 0.000 2.523 106 K HA 0.286 4.606 4.320 -0.000 0.000 0.257 106 K C -1.340 175.105 176.600 -0.259 0.000 0.932 106 K CA -0.743 55.618 56.287 0.123 0.000 0.812 106 K CB 2.328 34.852 32.500 0.039 0.000 1.326 106 K HN 0.603 nan 8.250 nan 0.000 0.433 107 N N 3.808 121.980 118.700 -0.880 0.000 2.408 107 N HA 0.307 5.047 4.740 -0.000 0.000 0.257 107 N C -1.162 174.074 175.510 -0.457 0.000 1.064 107 N CA -0.188 52.210 53.050 -1.085 0.000 0.952 107 N CB 0.442 38.048 38.487 -1.468 0.000 1.093 107 N HN 0.395 nan 8.380 nan 0.000 0.490 108 I N 2.472 122.869 120.570 -0.287 0.000 2.582 108 I HA 0.257 4.427 4.170 -0.000 0.000 0.292 108 I C -0.102 175.947 176.117 -0.113 0.000 1.066 108 I CA -0.957 60.254 61.300 -0.149 0.000 1.053 108 I CB 1.826 39.784 38.000 -0.069 0.000 1.241 108 I HN 0.630 nan 8.210 nan 0.000 0.421 109 N N 3.753 122.402 118.700 -0.086 0.000 2.693 109 N HA -0.233 4.507 4.740 -0.000 0.000 0.249 109 N C -0.071 175.393 175.510 -0.077 0.000 1.119 109 N CA 1.404 54.418 53.050 -0.060 0.000 0.717 109 N CB -0.889 37.579 38.487 -0.032 0.000 1.071 109 N HN 0.848 nan 8.380 nan 0.000 0.555 110 D N -1.836 118.487 120.400 -0.128 0.000 2.746 110 D HA -0.190 4.450 4.640 -0.000 0.000 0.236 110 D C -0.365 175.849 176.300 -0.144 0.000 1.129 110 D CA 1.414 55.322 54.000 -0.153 0.000 0.691 110 D CB -1.143 39.602 40.800 -0.091 0.000 1.077 110 D HN 0.692 nan 8.370 nan 0.000 0.432 111 A N 0.037 122.751 122.820 -0.178 0.000 2.486 111 A HA 0.568 4.888 4.320 -0.000 0.000 0.300 111 A C -0.951 176.558 177.584 -0.126 0.000 1.048 111 A CA -0.707 51.283 52.037 -0.078 0.000 0.696 111 A CB 0.902 19.907 19.000 0.007 0.000 1.278 111 A HN 0.142 nan 8.150 nan 0.000 0.405 112 W N 1.916 123.274 121.300 0.096 0.000 2.345 112 W HA 0.462 5.122 4.660 0.000 0.000 0.308 112 W C 0.418 177.067 176.519 0.218 0.000 1.273 112 W CA 0.249 57.666 57.345 0.120 0.000 1.243 112 W CB 1.521 31.076 29.460 0.158 0.000 1.260 112 W HN 0.716 nan 8.180 nan 0.000 0.509 113 V N 1.571 121.660 119.914 0.292 0.000 3.074 113 V HA 0.606 4.726 4.120 -0.000 0.000 0.314 113 V C -0.750 175.393 176.094 0.080 0.000 1.117 113 V CA -1.672 60.783 62.300 0.258 0.000 1.014 113 V CB 1.427 33.350 31.823 0.166 0.000 1.057 113 V HN 0.560 nan 8.190 nan 0.000 0.438 114 C N 3.045 122.404 119.300 0.098 0.000 2.285 114 C HA 0.662 5.122 4.460 -0.000 0.000 0.335 114 C C 1.806 176.935 174.990 0.233 0.000 1.267 114 C CA 0.604 59.659 59.018 0.062 0.000 1.762 114 C CB 0.181 28.000 27.740 0.132 0.000 2.365 114 C HN 1.235 nan 8.230 nan 0.000 0.527 115 T N 1.828 116.493 114.554 0.184 0.000 3.044 115 T HA 0.192 4.542 4.350 -0.000 0.000 0.255 115 T C 0.427 175.250 174.700 0.206 0.000 1.073 115 T CA 0.440 62.656 62.100 0.192 0.000 1.125 115 T CB -0.120 68.822 68.868 0.123 0.000 0.908 115 T HN 0.756 nan 8.240 nan 0.000 0.480 116 N N 1.629 120.450 118.700 0.201 0.000 2.397 116 N HA 0.376 5.116 4.740 -0.000 0.000 0.291 116 N C -2.300 173.323 175.510 0.187 0.000 1.065 116 N CA -0.396 52.759 53.050 0.175 0.000 0.884 116 N CB 2.458 41.010 38.487 0.110 0.000 1.551 116 N HN 0.221 nan 8.380 nan 0.000 0.487 117 D N 2.637 123.154 120.400 0.195 0.000 2.696 117 D HA 0.409 5.049 4.640 -0.000 0.000 0.251 117 D C -1.134 175.224 176.300 0.096 0.000 1.188 117 D CA -0.205 53.864 54.000 0.116 0.000 0.876 117 D CB 1.368 42.387 40.800 0.365 0.000 1.334 117 D HN 0.366 nan 8.370 nan 0.000 0.540 118 M N 4.061 123.647 119.600 -0.022 0.000 2.093 118 M HA 0.320 4.800 4.480 -0.000 0.000 0.297 118 M C -1.240 175.089 176.300 0.048 0.000 0.938 118 M CA -0.962 54.365 55.300 0.045 0.000 0.920 118 M CB 1.936 34.537 32.600 0.001 0.000 1.517 118 M HN 0.320 nan 8.290 nan 0.000 0.427 119 F N 3.713 123.629 119.950 -0.056 0.000 2.480 119 F HA 0.763 5.290 4.527 -0.000 0.000 0.329 119 F C -0.824 174.851 175.800 -0.208 0.000 1.091 119 F CA -0.355 57.547 58.000 -0.162 0.000 0.972 119 F CB 1.128 39.901 39.000 -0.379 0.000 1.150 119 F HN 0.482 nan 8.300 nan 0.000 0.467 120 R N 5.636 125.470 120.500 -1.110 0.000 2.604 120 R HA 0.476 4.816 4.340 -0.000 0.000 0.270 120 R C -1.563 174.238 176.300 -0.832 0.000 1.052 120 R CA -0.963 54.656 56.100 -0.802 0.000 0.902 120 R CB 2.202 32.303 30.300 -0.331 0.000 1.233 120 R HN 0.692 nan 8.270 nan 0.000 0.455 121 L N 1.685 122.593 121.223 -0.526 0.000 2.436 121 L HA 0.581 4.921 4.340 -0.000 0.000 0.265 121 L C 0.159 176.984 176.870 -0.076 0.000 1.168 121 L CA -0.362 54.342 54.840 -0.227 0.000 0.815 121 L CB 1.230 43.241 42.059 -0.080 0.000 1.109 121 L HN 0.663 nan 8.230 nan 0.000 0.462 122 A N 2.702 125.533 122.820 0.018 0.000 2.374 122 A HA 0.560 4.880 4.320 -0.000 0.000 0.305 122 A C 0.202 177.813 177.584 0.046 0.000 1.053 122 A CA -0.570 51.517 52.037 0.082 0.000 0.726 122 A CB 1.271 20.370 19.000 0.164 0.000 1.229 122 A HN 0.797 nan 8.150 nan 0.000 0.431 123 L N 0.829 122.090 121.223 0.063 0.000 2.375 123 L HA 0.117 4.457 4.340 -0.000 0.000 0.215 123 L C 0.175 176.915 176.870 -0.217 0.000 1.108 123 L CA 0.517 55.327 54.840 -0.052 0.000 0.830 123 L CB -0.233 41.798 42.059 -0.046 0.000 0.959 123 L HN 0.766 nan 8.230 nan 0.000 0.457 124 H N -0.826 118.113 119.070 -0.219 0.000 2.502 124 H HA 0.197 4.753 4.556 -0.000 0.000 0.338 124 H C -0.273 174.747 175.328 -0.514 0.000 1.155 124 H CA -0.674 55.120 56.048 -0.424 0.000 1.237 124 H CB 0.769 30.120 29.762 -0.684 0.000 1.534 124 H HN -0.084 nan 8.280 nan 0.000 0.523 125 N N 2.698 121.199 118.700 -0.331 0.000 2.415 125 N HA 0.147 4.887 4.740 -0.000 0.000 0.246 125 N C -0.958 174.380 175.510 -0.287 0.000 1.078 125 N CA -0.168 52.739 53.050 -0.238 0.000 0.942 125 N CB 0.409 38.808 38.487 -0.146 0.000 1.140 125 N HN 0.253 nan 8.380 nan 0.000 0.501 126 F N 0.000 119.947 119.950 -0.005 0.000 2.286 126 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 126 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 126 F CB 0.000 39.025 39.000 0.041 0.000 1.145 126 F HN 0.000 nan 8.300 nan 0.000 0.574