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 2not_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLVQFSYLIQ cANHGRRPTR HYMDYGcYcG WGGSGTPVDE LDRccKIHDD DATA SEQUENCE cYSDAEKXKG cXXXXXSPKM SAYDYYcGEN GPYcRNIKKK cLRFVcDcDV DATA SEQUENCE EAAFcFAKAP YNNANWNIDT KKRcQ 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.611 175.510 0.168 0.000 1.280 1 N CA 0.000 53.089 53.050 0.064 0.000 0.885 1 N CB 0.000 38.489 38.487 0.004 0.000 1.341 2 L N 0.201 121.534 121.223 0.183 0.000 2.291 2 L HA 0.181 4.520 4.340 -0.001 0.000 0.214 2 L C 1.772 178.737 176.870 0.158 0.000 1.120 2 L CA 0.875 55.892 54.840 0.294 0.000 0.799 2 L CB -0.295 41.932 42.059 0.279 0.000 0.925 2 L HN 0.631 nan 8.230 nan 0.000 0.446 3 V N -1.075 118.847 119.914 0.013 0.000 2.358 3 V HA -0.282 3.837 4.120 -0.001 0.000 0.246 3 V C 2.326 178.233 176.094 -0.311 0.000 1.047 3 V CA 1.510 63.700 62.300 -0.184 0.000 1.035 3 V CB -0.559 31.177 31.823 -0.145 0.000 0.658 3 V HN 0.509 nan 8.190 nan 0.000 0.452 4 Q N -1.065 118.697 119.800 -0.063 0.000 2.167 4 Q HA -0.170 4.170 4.340 -0.001 0.000 0.202 4 Q C 2.167 178.199 176.000 0.054 0.000 0.970 4 Q CA 1.587 57.401 55.803 0.019 0.000 0.855 4 Q CB -0.249 28.399 28.738 -0.149 0.000 0.911 4 Q HN 0.625 nan 8.270 nan 0.000 0.438 5 F N 1.214 121.166 119.950 0.003 0.000 2.084 5 F HA -0.174 4.352 4.527 -0.001 0.000 0.296 5 F C 2.473 178.231 175.800 -0.069 0.000 1.111 5 F CA 1.542 59.558 58.000 0.027 0.000 1.224 5 F CB -0.832 38.270 39.000 0.170 0.000 0.991 5 F HN -0.069 nan 8.300 nan 0.000 0.471 6 S N -0.721 114.863 115.700 -0.193 0.000 2.387 6 S HA -0.248 4.221 4.470 -0.001 0.000 0.230 6 S C 2.139 176.607 174.600 -0.219 0.000 1.035 6 S CA 1.557 59.573 58.200 -0.305 0.000 1.014 6 S CB -0.663 62.383 63.200 -0.256 0.000 0.836 6 S HN 0.464 nan 8.310 nan 0.000 0.466 7 Y N 1.537 121.760 120.300 -0.130 0.000 2.242 7 Y HA 0.112 4.662 4.550 0.000 0.000 0.291 7 Y C 2.125 177.879 175.900 -0.243 0.000 1.137 7 Y CA 0.376 58.392 58.100 -0.141 0.000 1.181 7 Y CB -0.688 37.736 38.460 -0.060 0.000 0.989 7 Y HN 0.248 nan 8.280 nan 0.000 0.527 8 L N -0.959 120.169 121.223 -0.157 0.000 2.201 8 L HA -0.186 4.153 4.340 -0.001 0.000 0.212 8 L C 2.136 178.807 176.870 -0.331 0.000 1.105 8 L CA 1.031 55.713 54.840 -0.263 0.000 0.775 8 L CB -0.556 41.387 42.059 -0.193 0.000 0.913 8 L HN 0.207 nan 8.230 nan 0.000 0.440 9 I N -0.593 119.756 120.570 -0.369 0.000 2.202 9 I HA -0.252 3.917 4.170 -0.001 0.000 0.242 9 I C 2.616 178.561 176.117 -0.286 0.000 1.091 9 I CA 1.039 62.088 61.300 -0.419 0.000 1.368 9 I CB -0.249 37.448 38.000 -0.504 0.000 1.058 9 I HN 0.307 nan 8.210 nan 0.000 0.410 10 Q N -0.336 119.349 119.800 -0.191 0.000 2.224 10 Q HA -0.191 4.148 4.340 -0.001 0.000 0.203 10 Q C 2.334 178.215 176.000 -0.198 0.000 0.970 10 Q CA 1.238 56.961 55.803 -0.133 0.000 0.865 10 Q CB -0.850 27.860 28.738 -0.046 0.000 0.922 10 Q HN 0.583 nan 8.270 nan 0.000 0.445 11 c N 0.195 118.642 118.600 -0.254 0.000 2.486 11 c HA 0.137 4.707 4.570 -0.001 0.000 0.279 11 c C 2.749 176.506 174.090 -0.554 0.000 1.302 11 c CA 0.915 57.038 56.329 -0.342 0.000 1.720 11 c CB -0.873 41.475 42.510 -0.270 0.000 2.030 11 c HN 0.540 nan 8.230 nan 0.000 0.490 12 A N 1.535 124.011 122.820 -0.575 0.000 1.969 12 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 12 A C 1.833 179.166 177.584 -0.418 0.000 1.169 12 A CA 1.997 53.603 52.037 -0.719 0.000 0.635 12 A CB -0.642 17.778 19.000 -0.967 0.000 0.810 12 A HN 0.845 nan 8.150 nan 0.000 0.445 13 N N -1.989 116.535 118.700 -0.293 0.000 2.325 13 N HA -0.010 4.730 4.740 -0.001 0.000 0.182 13 N C -0.041 175.478 175.510 0.016 0.000 1.088 13 N CA 0.758 53.762 53.050 -0.078 0.000 0.879 13 N CB -0.518 37.960 38.487 -0.015 0.000 0.983 13 N HN 0.553 nan 8.380 nan 0.000 0.471 14 H N -1.037 117.997 119.070 -0.060 0.000 2.819 14 H HA -0.018 4.537 4.556 -0.002 0.000 0.315 14 H C 1.326 176.629 175.328 -0.041 0.000 1.242 14 H CA 0.675 56.697 56.048 -0.043 0.000 1.157 14 H CB -1.496 28.252 29.762 -0.022 0.000 1.451 14 H HN 0.556 nan 8.280 nan 0.000 0.430 15 G N -0.122 108.687 108.800 0.014 0.000 2.328 15 G HA2 -0.507 3.452 3.960 -0.001 0.000 0.256 15 G HA3 -0.507 3.452 3.960 -0.001 0.000 0.256 15 G C 1.518 176.399 174.900 -0.032 0.000 1.014 15 G CA 1.032 46.125 45.100 -0.012 0.000 0.620 15 G HN 0.760 nan 8.290 nan 0.000 0.530 16 R N 0.473 120.967 120.500 -0.010 0.000 2.170 16 R HA -0.001 4.338 4.340 -0.001 0.000 0.242 16 R C 1.274 177.507 176.300 -0.113 0.000 1.145 16 R CA 1.509 57.583 56.100 -0.044 0.000 0.984 16 R CB -0.037 30.257 30.300 -0.009 0.000 0.869 16 R HN 0.463 nan 8.270 nan 0.000 0.455 17 R N 0.991 121.419 120.500 -0.121 0.000 2.574 17 R HA 0.377 4.716 4.340 -0.001 0.000 0.288 17 R C -2.790 173.350 176.300 -0.266 0.000 1.004 17 R CA -2.495 53.442 56.100 -0.272 0.000 0.895 17 R CB 2.190 32.317 30.300 -0.288 0.000 1.191 17 R HN -0.069 nan 8.270 nan 0.000 0.444 18 P HA 0.010 nan 4.420 nan 0.000 0.267 18 P C 0.094 177.303 177.300 -0.152 0.000 1.200 18 P CA 0.069 62.957 63.100 -0.354 0.000 0.772 18 P CB 0.757 32.152 31.700 -0.509 0.000 0.855 19 T N 1.529 116.089 114.554 0.010 0.000 2.833 19 T HA -0.151 4.198 4.350 -0.001 0.000 0.269 19 T C 1.743 176.551 174.700 0.181 0.000 1.054 19 T CA 0.885 63.076 62.100 0.152 0.000 1.135 19 T CB -0.341 68.532 68.868 0.008 0.000 0.869 19 T HN 0.454 nan 8.240 nan 0.000 0.466 20 R N 0.357 120.923 120.500 0.110 0.000 2.117 20 R HA -0.194 4.145 4.340 -0.001 0.000 0.243 20 R C 1.932 178.403 176.300 0.285 0.000 1.143 20 R CA 1.649 57.859 56.100 0.183 0.000 0.968 20 R CB -0.357 30.035 30.300 0.153 0.000 0.863 20 R HN 0.440 nan 8.270 nan 0.000 0.444 21 H N -1.118 117.916 119.070 -0.059 0.000 2.456 21 H HA -0.101 4.454 4.556 -0.000 0.000 0.296 21 H C 1.042 176.385 175.328 0.024 0.000 1.079 21 H CA 1.395 57.354 56.048 -0.148 0.000 1.322 21 H CB -0.207 29.207 29.762 -0.581 0.000 1.388 21 H HN 0.338 nan 8.280 nan 0.000 0.538 22 Y N -1.368 119.057 120.300 0.209 0.000 2.510 22 Y HA 0.029 4.578 4.550 -0.002 0.000 0.273 22 Y C 1.853 177.747 175.900 -0.011 0.000 1.119 22 Y CA 0.109 58.190 58.100 -0.031 0.000 1.286 22 Y CB 0.194 38.468 38.460 -0.310 0.000 1.061 22 Y HN 0.100 nan 8.280 nan 0.000 0.542 23 M N -0.682 119.050 119.600 0.219 0.000 2.558 23 M HA 0.029 4.508 4.480 -0.001 0.000 0.255 23 M C -0.166 176.187 176.300 0.088 0.000 1.113 23 M CA 0.911 56.284 55.300 0.123 0.000 1.097 23 M CB -0.226 32.474 32.600 0.166 0.000 1.426 23 M HN 0.080 nan 8.290 nan 0.000 0.488 24 D N 0.132 120.600 120.400 0.112 0.000 2.656 24 D HA 0.164 4.803 4.640 -0.001 0.000 0.303 24 D C -1.804 174.372 176.300 -0.207 0.000 1.199 24 D CA -0.151 53.785 54.000 -0.108 0.000 0.797 24 D CB 0.261 40.903 40.800 -0.263 0.000 1.170 24 D HN 0.076 nan 8.370 nan 0.000 0.509 25 Y N 0.989 121.190 120.300 -0.165 0.000 2.409 25 Y HA 0.506 5.056 4.550 -0.001 0.000 0.343 25 Y C 1.067 176.881 175.900 -0.143 0.000 0.973 25 Y CA 0.584 58.590 58.100 -0.157 0.000 1.064 25 Y CB 1.562 39.969 38.460 -0.089 0.000 1.207 25 Y HN 0.386 nan 8.280 nan 0.000 0.452 26 G N 2.583 111.081 108.800 -0.504 0.000 2.594 26 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.297 26 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.297 26 G C 0.820 175.628 174.900 -0.152 0.000 1.273 26 G CA 0.365 45.289 45.100 -0.293 0.000 0.974 26 G HN 0.890 nan 8.290 nan 0.000 0.552 27 c N -1.769 116.800 118.600 -0.052 0.000 2.611 27 c HA 0.412 4.981 4.570 -0.001 0.000 0.282 27 c C 2.177 176.116 174.090 -0.251 0.000 1.321 27 c CA 1.375 57.619 56.329 -0.141 0.000 1.747 27 c CB -0.899 41.532 42.510 -0.131 0.000 2.124 27 c HN 0.505 nan 8.230 nan 0.000 0.531 28 Y N -0.760 119.539 120.300 -0.002 0.000 2.483 28 Y HA 0.242 4.792 4.550 -0.001 0.000 0.258 28 Y C 1.484 177.365 175.900 -0.032 0.000 1.083 28 Y CA -0.242 57.864 58.100 0.010 0.000 1.283 28 Y CB -0.145 38.335 38.460 0.033 0.000 1.178 28 Y HN 0.123 nan 8.280 nan 0.000 0.515 29 c N 1.503 120.162 118.600 0.098 0.000 2.576 29 c HA 0.510 5.079 4.570 -0.001 0.000 0.401 29 c C 1.569 175.610 174.090 -0.083 0.000 1.314 29 c CA 0.624 56.933 56.329 -0.034 0.000 1.855 29 c CB -0.417 42.104 42.510 0.019 0.000 2.537 29 c HN 0.873 nan 8.230 nan 0.000 0.578 30 G N 1.977 110.632 108.800 -0.242 0.000 2.192 30 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.193 30 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.193 30 G C 0.345 175.366 174.900 0.202 0.000 0.999 30 G CA 0.099 45.162 45.100 -0.061 0.000 0.659 30 G HN 0.879 nan 8.290 nan 0.000 0.503 31 W N -1.221 120.171 121.300 0.153 0.000 2.303 31 W HA -0.216 4.443 4.660 -0.002 0.000 0.267 31 W C 1.080 177.650 176.519 0.085 0.000 1.054 31 W CA 0.957 58.383 57.345 0.136 0.000 0.501 31 W CB -1.908 27.631 29.460 0.133 0.000 2.076 31 W HN 1.321 nan 8.180 nan 0.000 1.317 32 G N 1.335 110.240 108.800 0.176 0.000 2.391 32 G HA2 0.500 4.460 3.960 -0.001 0.000 0.305 32 G HA3 0.500 4.460 3.960 -0.001 0.000 0.305 32 G C 0.621 175.465 174.900 -0.093 0.000 1.072 32 G CA 0.224 45.356 45.100 0.055 0.000 1.016 32 G HN 0.288 nan 8.290 nan 0.000 0.418 33 G N 1.616 110.398 108.800 -0.029 0.000 2.335 33 G HA2 0.454 4.413 3.960 -0.001 0.000 0.268 33 G HA3 0.454 4.413 3.960 -0.001 0.000 0.268 33 G C 0.279 175.007 174.900 -0.287 0.000 1.228 33 G CA 0.541 45.569 45.100 -0.121 0.000 0.968 33 G HN 1.329 nan 8.290 nan 0.000 0.459 34 S N 1.510 116.798 115.700 -0.685 0.000 2.548 34 S HA 0.729 5.199 4.470 -0.001 0.000 0.278 34 S C 0.595 175.013 174.600 -0.304 0.000 1.150 34 S CA 0.157 58.130 58.200 -0.378 0.000 0.907 34 S CB 1.259 64.278 63.200 -0.302 0.000 1.108 34 S HN 2.286 nan 8.310 nan 0.000 0.459 35 G N 2.655 111.415 108.800 -0.067 0.000 2.652 35 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.318 35 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.318 35 G C -0.003 174.992 174.900 0.158 0.000 1.295 35 G CA 0.543 45.659 45.100 0.027 0.000 0.999 35 G HN 1.582 nan 8.290 nan 0.000 0.548 36 T N 3.778 118.415 114.554 0.138 0.000 2.829 36 T HA 0.572 4.922 4.350 -0.001 0.000 0.282 36 T C -2.439 172.410 174.700 0.248 0.000 0.990 36 T CA -0.562 61.641 62.100 0.173 0.000 1.028 36 T CB 1.873 70.791 68.868 0.083 0.000 0.951 36 T HN 0.422 nan 8.240 nan 0.000 0.460 37 P HA 0.033 nan 4.420 nan 0.000 0.260 37 P C 1.190 178.558 177.300 0.114 0.000 1.207 37 P CA -0.150 63.069 63.100 0.199 0.000 0.780 37 P CB 0.217 31.930 31.700 0.021 0.000 0.789 38 V N 0.329 120.303 119.914 0.100 0.000 2.970 38 V HA 0.006 4.125 4.120 -0.001 0.000 0.260 38 V C 0.655 176.778 176.094 0.048 0.000 1.100 38 V CA 1.313 63.638 62.300 0.041 0.000 1.122 38 V CB -0.385 31.424 31.823 -0.023 0.000 0.721 38 V HN 0.396 nan 8.190 nan 0.000 0.483 39 D N -1.350 119.104 120.400 0.090 0.000 2.626 39 D HA 0.200 4.839 4.640 -0.001 0.000 0.278 39 D C 0.380 176.741 176.300 0.102 0.000 1.211 39 D CA -0.245 53.822 54.000 0.112 0.000 0.903 39 D CB 2.053 42.982 40.800 0.215 0.000 1.408 39 D HN 0.099 nan 8.370 nan 0.000 0.454 40 E N 0.123 120.377 120.200 0.090 0.000 2.047 40 E HA -0.145 4.204 4.350 -0.001 0.000 0.191 40 E C 1.818 178.465 176.600 0.078 0.000 0.987 40 E CA 0.701 57.145 56.400 0.073 0.000 0.799 40 E CB 0.164 29.905 29.700 0.068 0.000 0.752 40 E HN 0.217 nan 8.360 nan 0.000 0.449 41 L N 1.874 123.133 121.223 0.061 0.000 2.131 41 L HA -0.147 4.192 4.340 -0.001 0.000 0.210 41 L C 1.692 178.580 176.870 0.030 0.000 1.092 41 L CA 1.820 56.648 54.840 -0.020 0.000 0.759 41 L CB -0.319 41.553 42.059 -0.312 0.000 0.903 41 L HN -0.043 nan 8.230 nan 0.000 0.435 42 D N -0.884 119.606 120.400 0.149 0.000 2.183 42 D HA -0.115 4.525 4.640 -0.001 0.000 0.203 42 D C 2.262 178.624 176.300 0.103 0.000 0.969 42 D CA 0.864 54.979 54.000 0.192 0.000 0.842 42 D CB 0.134 41.075 40.800 0.234 0.000 0.957 42 D HN 0.284 nan 8.370 nan 0.000 0.484 43 R N -0.655 119.879 120.500 0.056 0.000 2.115 43 R HA -0.021 4.319 4.340 -0.001 0.000 0.226 43 R C 2.406 178.719 176.300 0.022 0.000 1.100 43 R CA 0.940 57.032 56.100 -0.015 0.000 0.980 43 R CB -0.378 29.920 30.300 -0.003 0.000 0.875 43 R HN 0.281 nan 8.270 nan 0.000 0.445 44 c N -0.336 118.327 118.600 0.106 0.000 2.413 44 c HA -0.142 4.427 4.570 -0.001 0.000 0.277 44 c C 2.723 176.955 174.090 0.236 0.000 1.265 44 c CA 0.267 56.706 56.329 0.183 0.000 1.752 44 c CB -0.796 41.937 42.510 0.371 0.000 1.998 44 c HN 0.613 nan 8.230 nan 0.000 0.489 45 c N 0.082 118.827 118.600 0.241 0.000 2.464 45 c HA -0.035 4.534 4.570 -0.001 0.000 0.278 45 c C 2.697 176.864 174.090 0.129 0.000 1.375 45 c CA 0.730 57.196 56.329 0.229 0.000 1.761 45 c CB -1.105 41.499 42.510 0.156 0.000 1.944 45 c HN 0.675 nan 8.230 nan 0.000 0.509 46 K N 1.199 121.588 120.400 -0.019 0.000 2.007 46 K HA -0.034 4.285 4.320 -0.001 0.000 0.206 46 K C 1.824 178.382 176.600 -0.070 0.000 1.047 46 K CA 1.339 57.496 56.287 -0.217 0.000 0.937 46 K CB -0.229 31.836 32.500 -0.725 0.000 0.718 46 K HN 0.386 nan 8.250 nan 0.000 0.438 47 I N 0.816 121.360 120.570 -0.043 0.000 2.248 47 I HA -0.337 3.833 4.170 -0.001 0.000 0.248 47 I C 2.674 178.809 176.117 0.031 0.000 1.107 47 I CA 1.512 62.809 61.300 -0.005 0.000 1.373 47 I CB -0.460 37.539 38.000 -0.001 0.000 1.055 47 I HN 0.427 nan 8.210 nan 0.000 0.418 48 H N 0.339 119.372 119.070 -0.062 0.000 2.357 48 H HA -0.213 4.342 4.556 -0.001 0.000 0.301 48 H C 1.840 177.105 175.328 -0.105 0.000 1.082 48 H CA 1.912 57.868 56.048 -0.152 0.000 1.342 48 H CB 0.147 29.781 29.762 -0.213 0.000 1.389 48 H HN 0.272 nan 8.280 nan 0.000 0.511 49 D N 0.234 120.621 120.400 -0.023 0.000 2.144 49 D HA -0.122 4.518 4.640 -0.001 0.000 0.200 49 D C 1.505 177.875 176.300 0.115 0.000 0.978 49 D CA 1.141 55.220 54.000 0.131 0.000 0.833 49 D CB -0.230 40.754 40.800 0.307 0.000 0.961 49 D HN 0.375 nan 8.370 nan 0.000 0.470 50 D N -0.838 119.609 120.400 0.078 0.000 2.183 50 D HA -0.099 4.541 4.640 -0.001 0.000 0.203 50 D C 2.046 178.411 176.300 0.109 0.000 0.969 50 D CA 0.380 54.430 54.000 0.085 0.000 0.842 50 D CB -0.619 40.212 40.800 0.051 0.000 0.957 50 D HN 0.261 nan 8.370 nan 0.000 0.484 51 c N 0.166 118.817 118.600 0.086 0.000 2.453 51 c HA -0.166 4.403 4.570 -0.001 0.000 0.277 51 c C 2.358 176.646 174.090 0.330 0.000 1.262 51 c CA 0.330 56.752 56.329 0.155 0.000 1.718 51 c CB -1.306 41.226 42.510 0.037 0.000 2.031 51 c HN 0.283 nan 8.230 nan 0.000 0.480 52 Y N 1.509 121.804 120.300 -0.010 0.000 2.465 52 Y HA -0.080 4.469 4.550 -0.002 0.000 0.289 52 Y C 2.815 178.720 175.900 0.008 0.000 1.150 52 Y CA 1.474 59.559 58.100 -0.025 0.000 1.293 52 Y CB -0.794 37.571 38.460 -0.158 0.000 0.977 52 Y HN 0.397 nan 8.280 nan 0.000 0.556 53 S N -0.595 115.209 115.700 0.174 0.000 2.406 53 S HA -0.104 4.365 4.470 -0.001 0.000 0.224 53 S C 1.519 176.147 174.600 0.046 0.000 1.030 53 S CA 0.943 59.197 58.200 0.089 0.000 0.958 53 S CB -0.061 63.191 63.200 0.087 0.000 0.811 53 S HN 0.437 nan 8.310 nan 0.000 0.489 54 D N 2.356 122.809 120.400 0.088 0.000 2.144 54 D HA -0.009 4.631 4.640 -0.001 0.000 0.199 54 D C 2.108 178.276 176.300 -0.221 0.000 0.984 54 D CA 1.146 55.147 54.000 0.001 0.000 0.834 54 D CB -0.492 40.404 40.800 0.159 0.000 0.955 54 D HN 0.367 nan 8.370 nan 0.000 0.465 55 A N 1.380 124.114 122.820 -0.143 0.000 1.865 55 A HA -0.242 4.077 4.320 -0.001 0.000 0.217 55 A C 2.080 179.536 177.584 -0.214 0.000 1.191 55 A CA 1.673 53.534 52.037 -0.293 0.000 0.623 55 A CB -0.719 18.314 19.000 0.056 0.000 0.826 55 A HN 0.205 nan 8.150 nan 0.000 0.444 56 E N -0.001 120.129 120.200 -0.118 0.000 2.204 56 E HA -0.105 4.244 4.350 -0.001 0.000 0.195 56 E C 0.677 177.217 176.600 -0.100 0.000 0.990 56 E CA 0.621 56.958 56.400 -0.105 0.000 0.821 56 E CB -0.043 29.612 29.700 -0.075 0.000 0.750 56 E HN 0.557 nan 8.360 nan 0.000 0.477 60 G N 1.339 110.064 108.800 -0.126 0.000 2.176 60 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.232 60 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.232 60 G C 0.407 175.253 174.900 -0.089 0.000 0.986 60 G CA 0.099 45.145 45.100 -0.091 0.000 0.643 60 G HN 0.255 nan 8.290 nan 0.000 0.522 68 P HA -0.018 nan 4.420 nan 0.000 0.218 68 P C 1.334 178.442 177.300 -0.321 0.000 1.149 68 P CA 0.786 63.585 63.100 -0.503 0.000 0.817 68 P CB 0.240 31.194 31.700 -1.242 0.000 0.785 69 K N -0.047 120.201 120.400 -0.253 0.000 1.984 69 K HA 0.035 4.354 4.320 -0.001 0.000 0.209 69 K C 1.915 178.470 176.600 -0.075 0.000 1.046 69 K CA 1.596 57.798 56.287 -0.141 0.000 0.934 69 K CB -0.907 31.511 32.500 -0.136 0.000 0.717 69 K HN 0.027 nan 8.250 nan 0.000 0.438 70 M N 0.586 120.145 119.600 -0.070 0.000 2.659 70 M HA 0.047 4.527 4.480 -0.001 0.000 0.243 70 M C -0.156 176.138 176.300 -0.011 0.000 1.111 70 M CA 0.265 55.543 55.300 -0.036 0.000 1.070 70 M CB 0.282 32.861 32.600 -0.036 0.000 1.525 70 M HN -0.138 nan 8.290 nan 0.000 0.517 71 S N 1.885 117.589 115.700 0.006 0.000 2.411 71 S HA 0.463 4.932 4.470 -0.001 0.000 0.304 71 S C 0.130 174.784 174.600 0.090 0.000 1.098 71 S CA -0.605 57.640 58.200 0.076 0.000 1.068 71 S CB 0.434 63.712 63.200 0.131 0.000 1.032 71 S HN 0.340 nan 8.310 nan 0.000 0.511 72 A N 4.393 127.234 122.820 0.034 0.000 2.391 72 A HA 0.590 4.909 4.320 -0.001 0.000 0.316 72 A C -0.062 177.532 177.584 0.016 0.000 1.381 72 A CA -0.683 51.319 52.037 -0.057 0.000 0.998 72 A CB -0.284 18.695 19.000 -0.035 0.000 1.147 72 A HN 0.785 nan 8.150 nan 0.000 0.545 73 Y N 0.373 120.758 120.300 0.142 0.000 2.564 73 Y HA 0.782 5.332 4.550 -0.000 0.000 0.347 73 Y C -0.058 175.956 175.900 0.188 0.000 1.284 73 Y CA -1.760 56.432 58.100 0.153 0.000 1.449 73 Y CB 0.453 39.010 38.460 0.161 0.000 1.606 73 Y HN 0.438 nan 8.280 nan 0.000 0.594 74 D N -0.687 119.999 120.400 0.477 0.000 2.629 74 D HA 0.358 4.998 4.640 -0.001 0.000 0.250 74 D C -1.506 175.049 176.300 0.423 0.000 1.126 74 D CA -0.493 53.684 54.000 0.295 0.000 0.852 74 D CB 0.923 41.822 40.800 0.165 0.000 1.335 74 D HN 0.589 nan 8.370 nan 0.000 0.518 75 Y N 1.145 121.573 120.300 0.213 0.000 2.677 75 Y HA 0.719 5.269 4.550 0.001 0.000 0.334 75 Y C -2.013 173.903 175.900 0.028 0.000 1.154 75 Y CA -1.470 56.719 58.100 0.149 0.000 1.070 75 Y CB 1.186 39.765 38.460 0.198 0.000 1.294 75 Y HN 0.325 nan 8.280 nan 0.000 0.475 76 Y N 0.808 121.010 120.300 -0.163 0.000 2.433 76 Y HA 0.504 5.052 4.550 -0.003 0.000 0.337 76 Y C -1.313 174.357 175.900 -0.383 0.000 1.026 76 Y CA -1.711 56.135 58.100 -0.423 0.000 1.037 76 Y CB 1.841 39.880 38.460 -0.702 0.000 1.245 76 Y HN 1.168 nan 8.280 nan 0.000 0.443 77 c N 6.950 125.118 118.600 -0.720 0.000 2.192 77 c HA 0.798 5.367 4.570 -0.001 0.000 0.337 77 c C 0.947 174.749 174.090 -0.480 0.000 1.103 77 c CA 0.277 56.349 56.329 -0.429 0.000 1.581 77 c CB -1.899 40.444 42.510 -0.279 0.000 2.070 77 c HN 1.044 nan 8.230 nan 0.000 0.485 78 G N 3.832 112.607 108.800 -0.040 0.000 2.535 78 G HA2 0.287 4.247 3.960 -0.001 0.000 0.282 78 G HA3 0.287 4.247 3.960 -0.001 0.000 0.282 78 G C 0.567 175.572 174.900 0.174 0.000 1.350 78 G CA -0.270 44.994 45.100 0.274 0.000 1.039 78 G HN 0.814 nan 8.290 nan 0.000 0.509 79 E N -0.796 119.541 120.200 0.228 0.000 2.427 79 E HA -0.050 4.300 4.350 -0.001 0.000 0.196 79 E C 0.976 177.750 176.600 0.290 0.000 1.028 79 E CA 0.806 57.337 56.400 0.219 0.000 0.864 79 E CB 0.039 29.839 29.700 0.168 0.000 0.813 79 E HN 0.535 nan 8.360 nan 0.000 0.514 80 N N 0.517 119.387 118.700 0.284 0.000 2.236 80 N HA 0.211 4.951 4.740 -0.001 0.000 0.196 80 N C 0.256 176.003 175.510 0.396 0.000 1.114 80 N CA 0.315 53.556 53.050 0.318 0.000 0.859 80 N CB 1.532 40.171 38.487 0.253 0.000 0.982 80 N HN 0.208 nan 8.380 nan 0.000 0.493 81 G N 0.764 109.715 108.800 0.252 0.000 2.353 81 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.615 81 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.615 81 G C -3.186 171.804 174.900 0.150 0.000 1.280 81 G CA -1.154 43.979 45.100 0.054 0.000 1.000 81 G HN -0.105 nan 8.290 nan 0.000 0.516 82 P HA 0.548 nan 4.420 nan 0.000 0.277 82 P C -1.331 176.181 177.300 0.354 0.000 1.240 82 P CA 0.035 63.178 63.100 0.072 0.000 0.798 82 P CB 0.854 32.491 31.700 -0.104 0.000 0.979 83 Y N -1.371 119.084 120.300 0.258 0.000 2.519 83 Y HA 0.505 5.054 4.550 -0.001 0.000 0.336 83 Y C -1.174 174.869 175.900 0.237 0.000 1.089 83 Y CA -1.541 56.696 58.100 0.228 0.000 1.025 83 Y CB -0.052 38.531 38.460 0.206 0.000 1.318 83 Y HN 0.310 nan 8.280 nan 0.000 0.452 84 c N 3.001 121.838 118.600 0.395 0.000 2.463 84 c HA 0.492 5.061 4.570 -0.001 0.000 0.380 84 c C 1.273 175.557 174.090 0.323 0.000 1.264 84 c CA -0.503 56.003 56.329 0.294 0.000 2.161 84 c CB 0.617 43.206 42.510 0.131 0.000 2.515 84 c HN 1.044 nan 8.230 nan 0.000 0.565 85 R N 0.643 121.312 120.500 0.282 0.000 2.437 85 R HA 0.097 4.437 4.340 -0.001 0.000 0.257 85 R C -0.279 176.114 176.300 0.155 0.000 0.927 85 R CA -0.070 56.168 56.100 0.230 0.000 1.078 85 R CB 0.013 30.449 30.300 0.227 0.000 1.161 85 R HN 0.734 nan 8.270 nan 0.000 0.529 86 N N 0.299 119.088 118.700 0.147 0.000 2.529 86 N HA 0.139 4.878 4.740 -0.001 0.000 0.278 86 N C 0.430 175.991 175.510 0.086 0.000 1.146 86 N CA 0.106 53.225 53.050 0.115 0.000 0.980 86 N CB 0.955 39.517 38.487 0.125 0.000 1.124 86 N HN -0.120 nan 8.380 nan 0.000 0.458 87 I N 0.428 121.040 120.570 0.070 0.000 3.990 87 I HA 0.054 4.223 4.170 -0.001 0.000 0.275 87 I C 1.397 177.544 176.117 0.051 0.000 1.157 87 I CA 0.482 61.815 61.300 0.054 0.000 1.338 87 I CB -0.643 37.383 38.000 0.043 0.000 1.588 87 I HN 0.419 nan 8.210 nan 0.000 0.441 88 K N 1.433 121.863 120.400 0.049 0.000 2.021 88 K HA 0.035 4.354 4.320 -0.001 0.000 0.205 88 K C 0.601 177.229 176.600 0.047 0.000 1.047 88 K CA 0.708 57.020 56.287 0.042 0.000 0.943 88 K CB 0.047 32.568 32.500 0.036 0.000 0.725 88 K HN 0.030 nan 8.250 nan 0.000 0.439 89 K N 2.719 123.153 120.400 0.056 0.000 2.021 89 K HA 0.005 4.324 4.320 -0.001 0.000 0.238 89 K C 0.439 177.082 176.600 0.072 0.000 1.149 89 K CA 0.409 56.732 56.287 0.061 0.000 1.105 89 K CB 0.288 32.831 32.500 0.071 0.000 1.246 89 K HN 0.170 nan 8.250 nan 0.000 0.307 90 K N 0.038 120.475 120.400 0.061 0.000 2.103 90 K HA -0.169 4.150 4.320 -0.001 0.000 0.207 90 K C 1.852 178.511 176.600 0.097 0.000 1.048 90 K CA 1.303 57.634 56.287 0.073 0.000 0.930 90 K CB -0.043 32.487 32.500 0.051 0.000 0.716 90 K HN 0.434 nan 8.250 nan 0.000 0.444 91 c N 0.733 119.376 118.600 0.071 0.000 2.450 91 c HA 0.024 4.593 4.570 -0.001 0.000 0.279 91 c C 2.417 176.583 174.090 0.126 0.000 1.335 91 c CA 0.334 56.708 56.329 0.076 0.000 1.749 91 c CB -0.706 41.817 42.510 0.023 0.000 1.963 91 c HN 0.410 nan 8.230 nan 0.000 0.501 92 L N 0.342 121.640 121.223 0.125 0.000 2.093 92 L HA -0.103 4.236 4.340 -0.001 0.000 0.208 92 L C 2.782 179.721 176.870 0.116 0.000 1.085 92 L CA 1.215 56.157 54.840 0.171 0.000 0.755 92 L CB -0.656 41.517 42.059 0.190 0.000 0.904 92 L HN 0.213 nan 8.230 nan 0.000 0.435 93 R N 0.204 120.765 120.500 0.101 0.000 2.090 93 R HA -0.168 4.171 4.340 -0.001 0.000 0.228 93 R C 2.135 178.453 176.300 0.030 0.000 1.110 93 R CA 1.385 57.516 56.100 0.052 0.000 0.973 93 R CB -0.766 29.578 30.300 0.073 0.000 0.869 93 R HN 0.196 nan 8.270 nan 0.000 0.440 94 F N -0.105 119.827 119.950 -0.029 0.000 2.075 94 F HA -0.160 4.366 4.527 -0.001 0.000 0.297 94 F C 1.908 177.678 175.800 -0.050 0.000 1.113 94 F CA 1.802 59.784 58.000 -0.029 0.000 1.218 94 F CB -0.419 38.572 39.000 -0.015 0.000 0.984 94 F HN -0.143 nan 8.300 nan 0.000 0.472 95 V N -0.814 119.217 119.914 0.195 0.000 2.490 95 V HA -0.337 3.782 4.120 -0.001 0.000 0.250 95 V C 2.698 178.668 176.094 -0.206 0.000 1.061 95 V CA 1.699 64.044 62.300 0.075 0.000 1.064 95 V CB -1.078 30.804 31.823 0.098 0.000 0.670 95 V HN 0.726 nan 8.190 nan 0.000 0.461 96 c N 0.583 118.885 118.600 -0.497 0.000 2.425 96 c HA -0.160 4.409 4.570 -0.001 0.000 0.277 96 c C 2.466 176.327 174.090 -0.381 0.000 1.280 96 c CA 1.324 57.132 56.329 -0.868 0.000 1.744 96 c CB -1.154 40.940 42.510 -0.694 0.000 1.989 96 c HN 0.620 nan 8.230 nan 0.000 0.491 97 D N -0.196 120.044 120.400 -0.267 0.000 2.178 97 D HA -0.077 4.562 4.640 -0.001 0.000 0.202 97 D C 2.212 178.393 176.300 -0.199 0.000 0.974 97 D CA 1.287 55.157 54.000 -0.217 0.000 0.841 97 D CB -0.522 40.109 40.800 -0.283 0.000 0.953 97 D HN 0.556 nan 8.370 nan 0.000 0.478 98 c N 0.954 119.441 118.600 -0.188 0.000 2.453 98 c HA -0.093 4.476 4.570 -0.001 0.000 0.277 98 c C 2.248 176.326 174.090 -0.021 0.000 1.262 98 c CA 0.413 56.712 56.329 -0.049 0.000 1.718 98 c CB -0.521 42.062 42.510 0.121 0.000 2.031 98 c HN 0.331 nan 8.230 nan 0.000 0.480 99 D N 0.388 120.755 120.400 -0.055 0.000 2.149 99 D HA -0.072 4.567 4.640 -0.001 0.000 0.201 99 D C 2.206 178.465 176.300 -0.069 0.000 0.972 99 D CA 0.896 54.802 54.000 -0.156 0.000 0.835 99 D CB -0.354 40.478 40.800 0.054 0.000 0.966 99 D HN 0.275 nan 8.370 nan 0.000 0.476 100 V N 1.458 121.330 119.914 -0.070 0.000 2.379 100 V HA -0.159 3.961 4.120 -0.001 0.000 0.245 100 V C 2.292 178.417 176.094 0.053 0.000 1.044 100 V CA 1.431 63.730 62.300 -0.003 0.000 1.036 100 V CB -0.223 31.633 31.823 0.055 0.000 0.664 100 V HN 0.168 nan 8.190 nan 0.000 0.453 101 E N 0.064 120.260 120.200 -0.007 0.000 2.204 101 E HA -0.129 4.221 4.350 -0.001 0.000 0.194 101 E C 2.240 178.786 176.600 -0.089 0.000 0.989 101 E CA 1.219 57.620 56.400 0.000 0.000 0.824 101 E CB -0.159 29.512 29.700 -0.049 0.000 0.756 101 E HN 0.593 nan 8.360 nan 0.000 0.477 102 A N 1.560 124.227 122.820 -0.256 0.000 1.930 102 A HA 0.054 4.373 4.320 -0.001 0.000 0.215 102 A C 2.415 179.485 177.584 -0.856 0.000 1.176 102 A CA 1.297 52.988 52.037 -0.577 0.000 0.632 102 A CB -0.360 18.099 19.000 -0.902 0.000 0.819 102 A HN 0.251 nan 8.150 nan 0.000 0.445 103 A N -0.871 121.621 122.820 -0.547 0.000 1.883 103 A HA -0.056 4.263 4.320 -0.001 0.000 0.217 103 A C 1.936 179.273 177.584 -0.410 0.000 1.186 103 A CA 1.645 53.342 52.037 -0.567 0.000 0.624 103 A CB -0.770 17.969 19.000 -0.435 0.000 0.822 103 A HN 0.446 nan 8.150 nan 0.000 0.444 104 F N -0.882 118.943 119.950 -0.209 0.000 2.186 104 F HA -0.150 4.376 4.527 -0.001 0.000 0.299 104 F C 2.725 178.485 175.800 -0.068 0.000 1.090 104 F CA 0.899 58.834 58.000 -0.107 0.000 1.307 104 F CB -0.860 38.097 39.000 -0.071 0.000 1.019 104 F HN 0.378 nan 8.300 nan 0.000 0.489 105 c N -0.100 118.553 118.600 0.089 0.000 2.413 105 c HA -0.232 4.338 4.570 -0.001 0.000 0.276 105 c C 2.928 177.134 174.090 0.193 0.000 1.236 105 c CA 0.835 57.225 56.329 0.101 0.000 1.735 105 c CB -1.363 41.174 42.510 0.046 0.000 2.031 105 c HN 0.378 nan 8.230 nan 0.000 0.474 106 F N 1.655 121.539 119.950 -0.109 0.000 2.161 106 F HA -0.055 4.471 4.527 -0.001 0.000 0.300 106 F C 2.561 178.331 175.800 -0.051 0.000 1.089 106 F CA 1.265 59.153 58.000 -0.186 0.000 1.282 106 F CB -1.609 37.015 39.000 -0.628 0.000 1.010 106 F HN 0.343 nan 8.300 nan 0.000 0.485 107 A N -0.243 122.661 122.820 0.139 0.000 1.898 107 A HA -0.125 4.195 4.320 -0.001 0.000 0.214 107 A C 2.213 179.884 177.584 0.145 0.000 1.183 107 A CA 1.087 53.198 52.037 0.124 0.000 0.622 107 A CB -0.437 18.598 19.000 0.058 0.000 0.824 107 A HN 0.296 nan 8.150 nan 0.000 0.444 108 K N -0.138 120.353 120.400 0.152 0.000 2.305 108 K HA 0.243 4.563 4.320 -0.001 0.000 0.199 108 K C 0.731 177.401 176.600 0.116 0.000 1.047 108 K CA 0.414 56.780 56.287 0.131 0.000 0.976 108 K CB -0.091 32.485 32.500 0.127 0.000 0.765 108 K HN 0.417 nan 8.250 nan 0.000 0.474 109 A N 3.358 126.257 122.820 0.131 0.000 2.401 109 A HA 0.238 4.557 4.320 -0.001 0.000 0.259 109 A C -2.244 175.412 177.584 0.121 0.000 1.103 109 A CA -1.433 50.673 52.037 0.115 0.000 0.789 109 A CB -0.132 18.936 19.000 0.114 0.000 1.035 109 A HN -0.001 nan 8.150 nan 0.000 0.491 110 P HA 0.026 nan 4.420 nan 0.000 0.268 110 P C -1.279 176.106 177.300 0.142 0.000 1.204 110 P CA 0.372 63.545 63.100 0.122 0.000 0.768 110 P CB 0.312 32.070 31.700 0.097 0.000 0.842 111 Y N 3.329 123.646 120.300 0.027 0.000 2.434 111 Y HA 0.218 4.768 4.550 -0.001 0.000 0.341 111 Y C 0.412 176.383 175.900 0.119 0.000 0.965 111 Y CA -0.451 57.661 58.100 0.020 0.000 1.205 111 Y CB 0.379 38.806 38.460 -0.054 0.000 1.121 111 Y HN 0.307 nan 8.280 nan 0.000 0.507 112 N N 6.246 125.006 118.700 0.100 0.000 2.420 112 N HA -0.020 4.719 4.740 -0.001 0.000 0.262 112 N C 0.375 175.904 175.510 0.033 0.000 1.144 112 N CA -0.019 53.083 53.050 0.088 0.000 0.952 112 N CB 0.706 39.219 38.487 0.043 0.000 1.081 112 N HN 0.819 nan 8.380 nan 0.000 0.480 113 N N 1.916 120.710 118.700 0.156 0.000 2.381 113 N HA -0.116 4.623 4.740 -0.001 0.000 0.182 113 N C 1.376 176.943 175.510 0.095 0.000 1.025 113 N CA 0.455 53.618 53.050 0.187 0.000 0.888 113 N CB 0.192 38.775 38.487 0.159 0.000 0.965 113 N HN 0.539 nan 8.380 nan 0.000 0.438 114 A N 0.933 123.770 122.820 0.028 0.000 2.119 114 A HA -0.012 4.307 4.320 -0.001 0.000 0.217 114 A C 1.544 179.064 177.584 -0.107 0.000 1.153 114 A CA 0.892 52.921 52.037 -0.015 0.000 0.692 114 A CB 0.001 18.991 19.000 -0.016 0.000 0.799 114 A HN 0.162 nan 8.150 nan 0.000 0.458 115 N N -2.048 116.509 118.700 -0.238 0.000 2.236 115 N HA 0.062 4.801 4.740 -0.001 0.000 0.196 115 N C -0.373 174.669 175.510 -0.780 0.000 1.114 115 N CA -0.204 52.539 53.050 -0.512 0.000 0.859 115 N CB -0.072 38.031 38.487 -0.640 0.000 0.982 115 N HN 0.689 nan 8.380 nan 0.000 0.493 116 W N 2.687 123.619 121.300 -0.613 0.000 2.266 116 W HA 0.224 4.884 4.660 -0.001 0.000 0.317 116 W C 0.781 177.159 176.519 -0.236 0.000 1.310 116 W CA -0.151 56.970 57.345 -0.374 0.000 1.207 116 W CB 0.213 29.612 29.460 -0.102 0.000 1.199 116 W HN 0.170 nan 8.180 nan 0.000 0.544 117 N N 5.355 123.466 118.700 -0.981 0.000 2.746 117 N HA -0.254 4.485 4.740 -0.001 0.000 0.250 117 N C -0.465 174.769 175.510 -0.460 0.000 1.055 117 N CA 1.009 53.518 53.050 -0.902 0.000 0.699 117 N CB -1.200 36.398 38.487 -1.483 0.000 0.919 117 N HN 0.655 nan 8.380 nan 0.000 0.548 118 I N -2.606 117.743 120.570 -0.367 0.000 2.764 118 I HA 0.296 4.465 4.170 -0.001 0.000 0.294 118 I C 0.729 176.723 176.117 -0.205 0.000 1.045 118 I CA -0.613 60.539 61.300 -0.246 0.000 1.340 118 I CB 0.666 38.530 38.000 -0.227 0.000 1.436 118 I HN -0.020 nan 8.210 nan 0.000 0.567 119 D N 3.803 124.113 120.400 -0.150 0.000 2.367 119 D HA -0.008 4.631 4.640 -0.001 0.000 0.255 119 D C 1.235 177.465 176.300 -0.117 0.000 1.300 119 D CA 0.077 54.004 54.000 -0.122 0.000 0.959 119 D CB 1.021 41.767 40.800 -0.091 0.000 1.064 119 D HN 0.813 nan 8.370 nan 0.000 0.509 120 T N 1.447 115.926 114.554 -0.126 0.000 3.035 120 T HA -0.117 4.232 4.350 -0.001 0.000 0.268 120 T C 1.513 176.155 174.700 -0.096 0.000 1.109 120 T CA 0.627 62.654 62.100 -0.122 0.000 1.119 120 T CB 0.154 68.941 68.868 -0.134 0.000 0.900 120 T HN 0.191 nan 8.240 nan 0.000 0.503 121 K N 1.001 121.352 120.400 -0.081 0.000 2.155 121 K HA 0.175 4.494 4.320 -0.001 0.000 0.203 121 K C 2.181 178.747 176.600 -0.056 0.000 1.052 121 K CA 0.916 57.165 56.287 -0.063 0.000 0.948 121 K CB -0.035 32.434 32.500 -0.053 0.000 0.728 121 K HN 0.214 nan 8.250 nan 0.000 0.448 122 K N -0.183 120.181 120.400 -0.060 0.000 2.190 122 K HA 0.200 4.519 4.320 -0.001 0.000 0.202 122 K C 1.904 178.472 176.600 -0.054 0.000 1.045 122 K CA 0.675 56.931 56.287 -0.052 0.000 0.976 122 K CB 0.276 32.746 32.500 -0.050 0.000 0.849 122 K HN -0.120 nan 8.250 nan 0.000 0.468 123 R N -0.513 119.947 120.500 -0.067 0.000 2.153 123 R HA 0.093 4.433 4.340 -0.001 0.000 0.218 123 R C 0.462 176.723 176.300 -0.066 0.000 1.072 123 R CA 0.720 56.779 56.100 -0.068 0.000 0.990 123 R CB -0.063 30.184 30.300 -0.088 0.000 0.889 123 R HN 0.146 nan 8.270 nan 0.000 0.452 124 c N 1.090 119.642 118.600 -0.080 0.000 2.422 124 c HA 0.378 4.948 4.570 -0.001 0.000 0.301 124 c C 0.640 174.684 174.090 -0.075 0.000 1.444 124 c CA -0.677 55.599 56.329 -0.090 0.000 1.771 124 c CB -0.711 41.712 42.510 -0.144 0.000 2.834 124 c HN 0.326 nan 8.230 nan 0.000 0.545 125 Q N 0.000 119.771 119.800 -0.048 0.000 2.315 125 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 125 Q CA 0.000 55.783 55.803 -0.033 0.000 1.022 125 Q CB 0.000 28.721 28.738 -0.028 0.000 1.108 125 Q HN 0.000 nan 8.270 nan 0.000 0.481