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 2cb6_1_I DATA FIRST_RESID 37 DATA SEQUENCE DNTWIQAASL TWLXXXXXLL YQLISTRIPS FASPNGLHMR EQTIDSNTGQ DATA SEQUENCE IQIDNEHRLL RWDRRPPNDI FLNGFIPRVT NQNLSPVEDT HLLNYLRTNS DATA SEQUENCE PSIFVSTTRA RYNNLGLEIT PWTPHSANNN IIYRYEIFAP GGIDINASFS DATA SEQUENCE RNHNPFPNQD EITFPGGIRP EFIRSTYEYH NGEIVRIWIN PNFINPSTLN DATA SEQUENCE DVSGPSNISK VFWHENHSEG NNMDSXXXXX XXXXXQDFDM FAPNGEIPNN DATA SEQUENCE NLL 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 37 D HA 0.000 nan 4.640 nan 0.000 0.175 37 D C 0.000 176.409 176.300 0.181 0.000 2.045 37 D CA 0.000 54.042 54.000 0.071 0.000 0.868 37 D CB 0.000 40.838 40.800 0.063 0.000 0.688 38 N N -2.024 116.791 118.700 0.192 0.000 2.377 38 N HA 0.244 4.984 4.740 -0.000 0.000 0.259 38 N C 0.124 175.682 175.510 0.080 0.000 1.332 38 N CA -0.246 52.927 53.050 0.205 0.000 0.877 38 N CB 0.951 39.469 38.487 0.052 0.000 1.299 38 N HN 0.251 nan 8.380 nan 0.000 0.501 39 T N -0.049 114.621 114.554 0.192 0.000 2.904 39 T HA -0.064 4.286 4.350 -0.000 0.000 0.267 39 T C 1.245 176.014 174.700 0.115 0.000 1.059 39 T CA 1.373 63.536 62.100 0.105 0.000 1.137 39 T CB -0.217 68.707 68.868 0.095 0.000 0.879 39 T HN 0.570 nan 8.240 nan 0.000 0.467 40 W N 2.812 124.098 121.300 -0.024 0.000 2.305 40 W HA -0.115 4.545 4.660 -0.000 0.000 0.308 40 W C 1.177 177.698 176.519 0.003 0.000 1.226 40 W CA 0.856 58.189 57.345 -0.019 0.000 1.253 40 W CB -1.457 27.990 29.460 -0.022 0.000 1.146 40 W HN 0.392 nan 8.180 nan 0.000 0.507 41 I N -0.846 119.457 120.570 -0.445 0.000 3.736 41 I HA 0.294 4.464 4.170 -0.000 0.000 0.338 41 I C 1.992 177.938 176.117 -0.286 0.000 1.558 41 I CA -0.342 60.702 61.300 -0.426 0.000 1.147 41 I CB -0.112 37.400 38.000 -0.812 0.000 1.275 41 I HN 0.002 nan 8.210 nan 0.000 0.454 42 Q N 2.762 122.459 119.800 -0.171 0.000 2.002 42 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 42 Q C 2.106 178.029 176.000 -0.127 0.000 0.988 42 Q CA 2.542 58.272 55.803 -0.121 0.000 0.843 42 Q CB -0.052 28.653 28.738 -0.055 0.000 0.908 42 Q HN 0.735 nan 8.270 nan 0.000 0.420 43 A N 0.348 123.018 122.820 -0.251 0.000 2.247 43 A HA 0.290 4.610 4.320 -0.000 0.000 0.205 43 A C 0.613 178.077 177.584 -0.199 0.000 1.261 43 A CA 0.546 52.306 52.037 -0.461 0.000 0.853 43 A CB -0.884 17.298 19.000 -1.362 0.000 0.793 43 A HN 0.484 nan 8.150 nan 0.000 0.487 44 A N 0.803 123.536 122.820 -0.145 0.000 2.548 44 A HA 0.369 4.688 4.320 -0.000 0.000 0.247 44 A C 1.187 178.698 177.584 -0.121 0.000 1.067 44 A CA 0.549 52.495 52.037 -0.152 0.000 0.757 44 A CB -0.061 18.800 19.000 -0.231 0.000 0.996 44 A HN 1.207 nan 8.150 nan 0.000 0.504 45 S N 2.230 117.860 115.700 -0.116 0.000 2.526 45 S HA 0.494 4.964 4.470 -0.000 0.000 0.247 45 S C -0.308 174.196 174.600 -0.160 0.000 1.076 45 S CA -0.327 57.816 58.200 -0.094 0.000 1.105 45 S CB -0.836 62.336 63.200 -0.047 0.000 0.793 45 S HN 0.532 nan 8.310 nan 0.000 0.458 46 L N 1.235 122.292 121.223 -0.277 0.000 2.518 46 L HA 0.358 4.698 4.340 -0.000 0.000 0.262 46 L C 1.264 177.795 176.870 -0.566 0.000 0.982 46 L CA -0.515 54.057 54.840 -0.446 0.000 0.873 46 L CB 1.464 43.114 42.059 -0.683 0.000 1.198 46 L HN 0.258 nan 8.230 nan 0.000 0.427 47 T N 2.992 117.335 114.554 -0.352 0.000 2.450 47 T HA -0.254 4.096 4.350 -0.000 0.000 0.250 47 T C 1.827 176.369 174.700 -0.264 0.000 1.264 47 T CA 2.863 64.820 62.100 -0.239 0.000 1.191 47 T CB -0.212 68.612 68.868 -0.073 0.000 0.862 47 T HN 0.732 nan 8.240 nan 0.000 0.411 48 W N 1.758 123.038 121.300 -0.033 0.000 2.256 48 W HA -0.174 4.486 4.660 -0.000 0.000 0.311 48 W C 1.190 177.684 176.519 -0.041 0.000 1.258 48 W CA 0.265 57.591 57.345 -0.032 0.000 1.269 48 W CB -1.739 27.704 29.460 -0.029 0.000 1.134 48 W HN 0.383 nan 8.180 nan 0.000 0.518 56 L N -0.148 121.258 121.223 0.305 0.000 2.079 56 L HA -0.207 4.132 4.340 -0.000 0.000 0.210 56 L C 2.422 179.547 176.870 0.425 0.000 1.081 56 L CA 2.511 57.544 54.840 0.320 0.000 0.752 56 L CB -0.253 41.986 42.059 0.302 0.000 0.896 56 L HN 0.684 nan 8.230 nan 0.000 0.433 57 Y N 0.475 121.031 120.300 0.427 0.000 2.200 57 Y HA -0.344 4.206 4.550 -0.000 0.000 0.290 57 Y C 2.677 178.581 175.900 0.008 0.000 1.137 57 Y CA 2.063 60.207 58.100 0.072 0.000 1.163 57 Y CB -0.167 37.959 38.460 -0.556 0.000 0.988 57 Y HN 0.293 nan 8.280 nan 0.000 0.518 58 Q N 0.568 120.443 119.800 0.126 0.000 2.124 58 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 58 Q C 2.130 178.110 176.000 -0.035 0.000 0.977 58 Q CA 1.882 57.688 55.803 0.004 0.000 0.850 58 Q CB -0.614 28.184 28.738 0.100 0.000 0.901 58 Q HN 0.625 nan 8.270 nan 0.000 0.429 59 L N -0.597 120.652 121.223 0.044 0.000 2.131 59 L HA -0.036 4.304 4.340 -0.000 0.000 0.210 59 L C 1.756 178.655 176.870 0.048 0.000 1.092 59 L CA 1.591 56.465 54.840 0.057 0.000 0.759 59 L CB -0.194 41.925 42.059 0.100 0.000 0.903 59 L HN 0.350 nan 8.230 nan 0.000 0.435 60 I N -0.993 119.589 120.570 0.021 0.000 2.260 60 I HA -0.155 4.014 4.170 -0.000 0.000 0.237 60 I C 2.586 178.640 176.117 -0.106 0.000 1.075 60 I CA 1.102 62.424 61.300 0.036 0.000 1.376 60 I CB -0.599 37.473 38.000 0.119 0.000 1.107 60 I HN 0.399 nan 8.210 nan 0.000 0.420 61 S N -0.678 114.791 115.700 -0.386 0.000 2.419 61 S HA -0.195 4.274 4.470 -0.000 0.000 0.233 61 S C 1.912 176.363 174.600 -0.249 0.000 1.016 61 S CA 1.823 59.746 58.200 -0.460 0.000 0.974 61 S CB -0.754 61.848 63.200 -0.996 0.000 0.786 61 S HN 0.381 nan 8.310 nan 0.000 0.492 62 T N 0.196 114.645 114.554 -0.175 0.000 3.194 62 T HA 0.291 4.641 4.350 -0.000 0.000 0.251 62 T C 1.351 176.036 174.700 -0.025 0.000 1.132 62 T CA 0.142 62.192 62.100 -0.083 0.000 1.028 62 T CB -0.336 68.500 68.868 -0.053 0.000 0.976 62 T HN 0.432 nan 8.240 nan 0.000 0.535 63 R N -0.009 120.494 120.500 0.003 0.000 2.437 63 R HA 0.409 4.748 4.340 -0.000 0.000 0.257 63 R C -0.178 176.185 176.300 0.105 0.000 0.927 63 R CA -0.047 56.094 56.100 0.068 0.000 1.078 63 R CB 0.458 30.838 30.300 0.133 0.000 1.161 63 R HN 0.379 nan 8.270 nan 0.000 0.529 64 I N 1.885 122.491 120.570 0.061 0.000 2.353 64 I HA 0.356 4.526 4.170 -0.000 0.000 0.293 64 I C -2.048 174.115 176.117 0.077 0.000 0.992 64 I CA -2.356 58.997 61.300 0.087 0.000 1.268 64 I CB 1.260 39.301 38.000 0.068 0.000 1.387 64 I HN -0.211 nan 8.210 nan 0.000 0.478 65 P HA 0.100 nan 4.420 nan 0.000 0.272 65 P C 0.722 178.099 177.300 0.128 0.000 1.223 65 P CA -0.139 63.032 63.100 0.119 0.000 0.784 65 P CB 0.908 32.697 31.700 0.148 0.000 0.923 66 S N 1.291 117.060 115.700 0.114 0.000 2.368 66 S HA -0.186 4.284 4.470 -0.000 0.000 0.225 66 S C 1.647 176.330 174.600 0.138 0.000 1.030 66 S CA 0.899 59.152 58.200 0.088 0.000 0.999 66 S CB -0.922 62.327 63.200 0.081 0.000 0.844 66 S HN 0.464 nan 8.310 nan 0.000 0.459 67 F N 2.092 122.072 119.950 0.050 0.000 2.063 67 F HA -0.283 4.244 4.527 -0.000 0.000 0.298 67 F C 2.282 178.160 175.800 0.131 0.000 1.105 67 F CA 1.927 59.982 58.000 0.093 0.000 1.215 67 F CB -0.800 38.238 39.000 0.063 0.000 0.972 67 F HN 0.286 nan 8.300 nan 0.000 0.483 68 A N -2.114 120.871 122.820 0.275 0.000 1.935 68 A HA 0.095 4.415 4.320 -0.000 0.000 0.214 68 A C 1.510 179.233 177.584 0.230 0.000 1.178 68 A CA 1.112 53.298 52.037 0.249 0.000 0.640 68 A CB -0.555 18.651 19.000 0.344 0.000 0.825 68 A HN 0.230 nan 8.150 nan 0.000 0.447 69 S N 0.208 115.973 115.700 0.108 0.000 2.150 69 S HA 0.428 4.898 4.470 -0.000 0.000 0.171 69 S C -1.978 172.572 174.600 -0.084 0.000 1.620 69 S CA -1.464 56.669 58.200 -0.113 0.000 1.190 69 S CB 0.794 63.823 63.200 -0.285 0.000 1.102 69 S HN 0.237 nan 8.310 nan 0.000 0.464 70 P HA -0.018 nan 4.420 nan 0.000 0.217 70 P C 0.374 177.640 177.300 -0.056 0.000 1.150 70 P CA 1.297 64.364 63.100 -0.056 0.000 0.832 70 P CB 0.073 31.727 31.700 -0.077 0.000 0.787 71 N N -1.487 117.171 118.700 -0.070 0.000 2.236 71 N HA 0.319 5.059 4.740 -0.000 0.000 0.196 71 N C 0.680 176.090 175.510 -0.166 0.000 1.114 71 N CA 0.761 53.787 53.050 -0.040 0.000 0.859 71 N CB 0.437 38.991 38.487 0.112 0.000 0.982 71 N HN 0.164 nan 8.380 nan 0.000 0.493 72 G N 0.201 108.858 108.800 -0.238 0.000 2.796 72 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.571 72 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.571 72 G C -0.413 174.164 174.900 -0.538 0.000 1.370 72 G CA -0.789 44.118 45.100 -0.323 0.000 0.856 72 G HN 0.088 nan 8.290 nan 0.000 0.538 73 L N 0.624 121.567 121.223 -0.467 0.000 2.468 73 L HA 0.524 4.864 4.340 -0.000 0.000 0.253 73 L C 0.641 177.128 176.870 -0.637 0.000 1.237 73 L CA -0.354 54.211 54.840 -0.458 0.000 0.823 73 L CB 0.398 42.314 42.059 -0.239 0.000 1.124 73 L HN 0.704 nan 8.230 nan 0.000 0.504 74 H N 0.608 119.609 119.070 -0.116 0.000 3.137 74 H HA 0.321 4.877 4.556 -0.000 0.000 0.336 74 H C -1.011 174.273 175.328 -0.073 0.000 1.055 74 H CA -0.718 55.274 56.048 -0.093 0.000 1.349 74 H CB 1.541 31.245 29.762 -0.097 0.000 1.939 74 H HN 0.365 nan 8.280 nan 0.000 0.487 75 M N 1.151 120.782 119.600 0.052 0.000 2.368 75 M HA 0.429 4.909 4.480 -0.000 0.000 0.311 75 M C 0.781 177.107 176.300 0.044 0.000 1.168 75 M CA -0.792 54.532 55.300 0.039 0.000 1.044 75 M CB 0.905 33.538 32.600 0.054 0.000 1.506 75 M HN 0.383 nan 8.290 nan 0.000 0.475 76 R N 0.783 121.306 120.500 0.039 0.000 2.537 76 R HA 0.142 4.482 4.340 -0.000 0.000 0.280 76 R C -0.313 176.043 176.300 0.093 0.000 1.058 76 R CA 0.307 56.452 56.100 0.075 0.000 1.057 76 R CB 0.519 30.881 30.300 0.104 0.000 0.973 76 R HN 0.565 nan 8.270 nan 0.000 0.438 77 E N 1.267 121.535 120.200 0.115 0.000 2.227 77 E HA 0.070 4.420 4.350 -0.000 0.000 0.268 77 E C -0.449 176.232 176.600 0.135 0.000 0.990 77 E CA -0.492 55.966 56.400 0.096 0.000 0.856 77 E CB 1.377 31.116 29.700 0.066 0.000 1.159 77 E HN 0.421 nan 8.360 nan 0.000 0.401 78 Q N -0.106 119.718 119.800 0.040 0.000 2.461 78 Q HA -0.287 4.053 4.340 -0.000 0.000 0.273 78 Q C 0.902 176.677 176.000 -0.375 0.000 1.163 78 Q CA 0.857 56.631 55.803 -0.049 0.000 0.929 78 Q CB -1.549 27.232 28.738 0.072 0.000 1.334 78 Q HN 0.660 nan 8.270 nan 0.000 0.499 79 T N -1.218 113.179 114.554 -0.261 0.000 2.951 79 T HA 0.063 4.413 4.350 -0.000 0.000 0.268 79 T C 0.538 175.125 174.700 -0.189 0.000 1.073 79 T CA 0.928 62.843 62.100 -0.308 0.000 1.134 79 T CB 0.168 69.029 68.868 -0.011 0.000 0.884 79 T HN 0.307 nan 8.240 nan 0.000 0.479 80 I N 0.563 121.066 120.570 -0.112 0.000 2.910 80 I HA 0.471 4.641 4.170 -0.000 0.000 0.310 80 I C -0.994 175.096 176.117 -0.045 0.000 1.043 80 I CA -1.312 59.961 61.300 -0.045 0.000 1.053 80 I CB 2.285 40.283 38.000 -0.004 0.000 1.242 80 I HN -0.071 nan 8.210 nan 0.000 0.452 81 D N 1.764 122.150 120.400 -0.022 0.000 2.313 81 D HA 0.241 4.881 4.640 -0.000 0.000 0.239 81 D C 0.147 176.443 176.300 -0.007 0.000 1.142 81 D CA 0.006 53.997 54.000 -0.014 0.000 0.847 81 D CB 0.841 41.634 40.800 -0.011 0.000 1.082 81 D HN 0.428 nan 8.370 nan 0.000 0.480 82 S N 3.134 118.832 115.700 -0.004 0.000 2.677 82 S HA 0.138 4.608 4.470 -0.000 0.000 0.246 82 S C 0.312 174.912 174.600 0.000 0.000 1.005 82 S CA -0.342 57.858 58.200 -0.000 0.000 1.062 82 S CB -0.161 63.040 63.200 0.001 0.000 0.778 82 S HN 0.456 nan 8.310 nan 0.000 0.461 83 N N -0.054 118.645 118.700 -0.001 0.000 2.129 83 N HA 0.153 4.893 4.740 -0.000 0.000 0.222 83 N C 0.436 175.945 175.510 -0.003 0.000 1.303 83 N CA 0.493 53.542 53.050 -0.001 0.000 0.897 83 N CB 1.052 39.539 38.487 -0.000 0.000 1.093 83 N HN 0.422 nan 8.380 nan 0.000 0.501 84 T N -1.691 112.861 114.554 -0.004 0.000 3.364 84 T HA 0.442 4.792 4.350 -0.000 0.000 0.179 84 T C 0.826 175.523 174.700 -0.005 0.000 0.939 84 T CA 0.654 62.750 62.100 -0.006 0.000 1.094 84 T CB 0.841 69.703 68.868 -0.010 0.000 1.532 84 T HN 0.113 nan 8.240 nan 0.000 0.346 85 G N 2.029 110.827 108.800 -0.005 0.000 2.332 85 G HA2 0.033 3.993 3.960 -0.000 0.000 0.216 85 G HA3 0.033 3.993 3.960 -0.000 0.000 0.216 85 G C -0.346 174.555 174.900 0.001 0.000 1.041 85 G CA -0.143 44.957 45.100 0.000 0.000 0.836 85 G HN 0.724 nan 8.290 nan 0.000 0.530 86 Q N 0.211 120.008 119.800 -0.005 0.000 2.348 86 Q HA 0.782 5.122 4.340 -0.000 0.000 0.271 86 Q C 0.304 176.305 176.000 0.001 0.000 1.067 86 Q CA -1.323 54.474 55.803 -0.010 0.000 0.839 86 Q CB 1.851 30.571 28.738 -0.029 0.000 1.354 86 Q HN 0.266 nan 8.270 nan 0.000 0.447 87 I N 1.863 122.442 120.570 0.015 0.000 2.989 87 I HA -0.189 3.981 4.170 -0.000 0.000 0.311 87 I C 0.382 176.516 176.117 0.028 0.000 1.221 87 I CA 0.318 61.649 61.300 0.052 0.000 1.449 87 I CB -0.009 38.067 38.000 0.126 0.000 1.325 87 I HN 0.691 nan 8.210 nan 0.000 0.557 88 Q N 7.724 127.537 119.800 0.021 0.000 2.409 88 Q HA 0.236 4.576 4.340 -0.000 0.000 0.240 88 Q C -0.482 175.582 176.000 0.106 0.000 1.226 88 Q CA 0.440 56.239 55.803 -0.006 0.000 0.895 88 Q CB 0.031 28.638 28.738 -0.218 0.000 1.491 88 Q HN 0.531 nan 8.270 nan 0.000 0.509 89 I N 4.774 125.349 120.570 0.009 0.000 2.243 89 I HA 0.195 4.365 4.170 -0.000 0.000 0.289 89 I C -0.430 175.651 176.117 -0.061 0.000 1.140 89 I CA -0.504 60.681 61.300 -0.191 0.000 1.289 89 I CB -0.337 37.417 38.000 -0.410 0.000 1.498 89 I HN 0.603 nan 8.210 nan 0.000 0.561 90 D N 1.476 122.008 120.400 0.219 0.000 2.727 90 D HA 0.250 4.890 4.640 -0.000 0.000 0.264 90 D C 0.468 176.950 176.300 0.303 0.000 1.101 90 D CA -0.711 53.411 54.000 0.204 0.000 1.122 90 D CB 0.438 41.337 40.800 0.167 0.000 1.390 90 D HN -0.147 nan 8.370 nan 0.000 0.606 91 N N -0.558 118.195 118.700 0.087 0.000 2.216 91 N HA -0.061 4.679 4.740 -0.000 0.000 0.183 91 N C 1.133 176.669 175.510 0.043 0.000 1.017 91 N CA 0.853 53.873 53.050 -0.051 0.000 0.861 91 N CB -0.186 37.943 38.487 -0.596 0.000 0.986 91 N HN 0.436 nan 8.380 nan 0.000 0.428 92 E N -0.086 120.105 120.200 -0.015 0.000 2.118 92 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 92 E C 0.724 177.168 176.600 -0.260 0.000 0.992 92 E CA 1.288 57.592 56.400 -0.159 0.000 0.804 92 E CB -0.283 29.235 29.700 -0.302 0.000 0.741 92 E HN 0.610 nan 8.360 nan 0.000 0.458 93 H N -1.253 117.924 119.070 0.178 0.000 2.520 93 H HA 0.262 4.818 4.556 -0.000 0.000 0.284 93 H C 0.073 175.494 175.328 0.155 0.000 1.037 93 H CA -0.324 55.839 56.048 0.192 0.000 1.168 93 H CB 0.247 30.146 29.762 0.228 0.000 1.497 93 H HN -0.140 nan 8.280 nan 0.000 0.547 94 R N 1.498 122.105 120.500 0.178 0.000 2.389 94 R HA 0.339 4.679 4.340 -0.000 0.000 0.295 94 R C -1.009 175.208 176.300 -0.137 0.000 1.075 94 R CA -0.091 55.904 56.100 -0.175 0.000 1.005 94 R CB 0.331 30.662 30.300 0.051 0.000 0.987 94 R HN 0.200 nan 8.270 nan 0.000 0.452 95 L N 5.181 126.233 121.223 -0.285 0.000 2.333 95 L HA 0.604 4.944 4.340 -0.000 0.000 0.263 95 L C -0.936 175.839 176.870 -0.159 0.000 1.014 95 L CA -1.104 53.664 54.840 -0.119 0.000 0.820 95 L CB 2.030 44.083 42.059 -0.010 0.000 1.352 95 L HN 0.521 nan 8.230 nan 0.000 0.421 96 L N 1.302 122.461 121.223 -0.106 0.000 2.393 96 L HA 0.698 5.038 4.340 -0.000 0.000 0.260 96 L C -0.788 176.002 176.870 -0.134 0.000 1.002 96 L CA -0.672 54.071 54.840 -0.160 0.000 0.818 96 L CB 2.458 44.367 42.059 -0.251 0.000 1.369 96 L HN 0.517 nan 8.230 nan 0.000 0.412 97 R N 0.844 121.251 120.500 -0.154 0.000 2.515 97 R HA 0.386 4.726 4.340 -0.000 0.000 0.291 97 R C -2.132 174.167 176.300 -0.002 0.000 1.046 97 R CA -0.439 55.592 56.100 -0.114 0.000 0.914 97 R CB 1.217 31.300 30.300 -0.362 0.000 1.191 97 R HN 0.544 nan 8.270 nan 0.000 0.435 98 W N 4.023 125.419 121.300 0.161 0.000 2.335 98 W HA 0.319 4.979 4.660 -0.000 0.000 0.306 98 W C 0.069 176.735 176.519 0.245 0.000 1.216 98 W CA 0.097 57.581 57.345 0.232 0.000 1.237 98 W CB 1.002 30.596 29.460 0.223 0.000 1.243 98 W HN 0.347 nan 8.180 nan 0.000 0.493 99 D N 1.608 122.348 120.400 0.567 0.000 2.756 99 D HA 0.289 4.929 4.640 -0.000 0.000 0.226 99 D C 0.448 177.074 176.300 0.542 0.000 1.186 99 D CA -0.633 53.656 54.000 0.482 0.000 0.845 99 D CB 1.860 42.926 40.800 0.443 0.000 1.610 99 D HN 0.370 nan 8.370 nan 0.000 0.465 100 R N 1.245 121.989 120.500 0.408 0.000 2.334 100 R HA 0.197 4.537 4.340 -0.000 0.000 0.216 100 R C 0.343 176.872 176.300 0.381 0.000 0.905 100 R CA -0.086 56.248 56.100 0.390 0.000 1.064 100 R CB 0.737 31.184 30.300 0.245 0.000 1.046 100 R HN 0.059 nan 8.270 nan 0.000 0.508 101 R N 2.042 122.715 120.500 0.288 0.000 2.357 101 R HA 0.224 4.564 4.340 -0.000 0.000 0.296 101 R C -2.308 173.878 176.300 -0.189 0.000 1.052 101 R CA -1.867 54.283 56.100 0.083 0.000 0.988 101 R CB 0.638 30.948 30.300 0.016 0.000 1.025 101 R HN -0.065 nan 8.270 nan 0.000 0.469 102 P HA 0.093 nan 4.420 nan 0.000 0.274 102 P C -2.131 174.682 177.300 -0.810 0.000 1.246 102 P CA -1.613 60.989 63.100 -0.831 0.000 0.795 102 P CB 0.520 32.019 31.700 -0.335 0.000 1.006 103 P HA -0.190 nan 4.420 nan 0.000 0.218 103 P C 1.073 177.755 177.300 -1.030 0.000 1.148 103 P CA 1.450 63.699 63.100 -1.418 0.000 0.822 103 P CB -0.250 30.211 31.700 -2.065 0.000 0.784 104 N N -0.264 118.163 118.700 -0.454 0.000 2.258 104 N HA -0.163 4.577 4.740 -0.000 0.000 0.187 104 N C 1.532 177.019 175.510 -0.038 0.000 1.012 104 N CA 1.370 54.479 53.050 0.099 0.000 0.870 104 N CB -0.706 37.846 38.487 0.110 0.000 0.977 104 N HN 0.228 nan 8.380 nan 0.000 0.434 105 D N -0.326 119.930 120.400 -0.241 0.000 2.355 105 D HA 0.029 4.669 4.640 -0.000 0.000 0.233 105 D C 1.910 178.004 176.300 -0.343 0.000 0.997 105 D CA 0.232 54.105 54.000 -0.211 0.000 0.920 105 D CB -0.007 40.679 40.800 -0.190 0.000 1.063 105 D HN -0.111 nan 8.370 nan 0.000 0.465 106 I N 1.041 121.292 120.570 -0.531 0.000 2.127 106 I HA -0.228 3.942 4.170 -0.000 0.000 0.241 106 I C 2.300 178.073 176.117 -0.574 0.000 1.075 106 I CA 0.950 61.816 61.300 -0.724 0.000 1.334 106 I CB -1.465 35.873 38.000 -1.104 0.000 1.040 106 I HN 0.062 nan 8.210 nan 0.000 0.405 107 F N 0.210 119.631 119.950 -0.882 0.000 2.451 107 F HA -0.126 4.401 4.527 -0.000 0.000 0.299 107 F C 2.194 177.539 175.800 -0.757 0.000 1.101 107 F CA 0.547 57.929 58.000 -1.029 0.000 1.436 107 F CB -0.943 36.909 39.000 -1.913 0.000 1.074 107 F HN 0.078 nan 8.300 nan 0.000 0.553 108 L N 0.247 121.264 121.223 -0.342 0.000 2.185 108 L HA 0.076 4.416 4.340 -0.000 0.000 0.198 108 L C 1.816 178.648 176.870 -0.065 0.000 1.079 108 L CA 1.731 56.563 54.840 -0.015 0.000 0.780 108 L CB -0.876 41.259 42.059 0.126 0.000 0.955 108 L HN -0.103 nan 8.230 nan 0.000 0.462 109 N N 0.057 118.677 118.700 -0.134 0.000 2.392 109 N HA 0.183 4.923 4.740 -0.000 0.000 0.177 109 N C 1.025 176.425 175.510 -0.182 0.000 1.066 109 N CA 0.867 53.843 53.050 -0.124 0.000 0.895 109 N CB 0.391 38.817 38.487 -0.103 0.000 0.988 109 N HN 0.475 nan 8.380 nan 0.000 0.457 110 G N 1.267 109.878 108.800 -0.314 0.000 2.593 110 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.237 110 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.237 110 G C -1.048 173.535 174.900 -0.529 0.000 1.312 110 G CA -0.602 44.245 45.100 -0.422 0.000 0.896 110 G HN 0.141 nan 8.290 nan 0.000 0.574 111 F N 0.643 120.505 119.950 -0.146 0.000 2.334 111 F HA 0.630 5.157 4.527 -0.000 0.000 0.367 111 F C 0.944 176.685 175.800 -0.099 0.000 1.115 111 F CA -0.614 57.300 58.000 -0.143 0.000 1.116 111 F CB 1.026 39.934 39.000 -0.153 0.000 1.230 111 F HN 0.367 nan 8.300 nan 0.000 0.484 112 I N 5.666 126.283 120.570 0.079 0.000 2.336 112 I HA 0.339 4.509 4.170 -0.000 0.000 0.292 112 I C -2.088 174.059 176.117 0.049 0.000 0.991 112 I CA -2.179 59.140 61.300 0.032 0.000 1.227 112 I CB 1.217 39.221 38.000 0.007 0.000 1.366 112 I HN 0.316 nan 8.210 nan 0.000 0.466 113 P HA 0.081 nan 4.420 nan 0.000 0.270 113 P C 0.293 177.615 177.300 0.036 0.000 1.221 113 P CA -0.145 62.961 63.100 0.011 0.000 0.788 113 P CB 0.555 32.225 31.700 -0.051 0.000 0.904 114 R N 0.103 120.629 120.500 0.043 0.000 2.189 114 R HA 0.017 4.357 4.340 -0.000 0.000 0.223 114 R C 0.022 176.353 176.300 0.051 0.000 1.092 114 R CA 0.666 56.800 56.100 0.057 0.000 0.989 114 R CB -0.209 30.135 30.300 0.073 0.000 0.876 114 R HN 0.281 nan 8.270 nan 0.000 0.457 115 V N 0.916 120.855 119.914 0.043 0.000 2.333 115 V HA 0.112 4.232 4.120 -0.000 0.000 0.274 115 V C 0.456 176.628 176.094 0.129 0.000 1.028 115 V CA 0.023 62.360 62.300 0.062 0.000 0.851 115 V CB 1.548 33.393 31.823 0.036 0.000 1.000 115 V HN 0.171 nan 8.190 nan 0.000 0.456 116 T N 2.445 117.088 114.554 0.148 0.000 2.987 116 T HA 0.072 4.422 4.350 -0.000 0.000 0.248 116 T C 0.854 175.758 174.700 0.340 0.000 0.997 116 T CA -0.234 62.010 62.100 0.241 0.000 1.013 116 T CB 0.077 69.032 68.868 0.144 0.000 1.077 116 T HN 0.724 nan 8.240 nan 0.000 0.483 117 N N 2.569 121.329 118.700 0.099 0.000 2.344 117 N HA -0.051 4.689 4.740 -0.000 0.000 0.236 117 N C 0.360 175.524 175.510 -0.576 0.000 1.279 117 N CA 0.011 52.997 53.050 -0.107 0.000 0.882 117 N CB 0.736 39.147 38.487 -0.127 0.000 1.110 117 N HN 0.263 nan 8.380 nan 0.000 0.436 118 Q N -0.157 119.135 119.800 -0.846 0.000 2.247 118 Q HA 0.122 4.462 4.340 -0.000 0.000 0.204 118 Q C -0.613 174.946 176.000 -0.735 0.000 0.872 118 Q CA 0.045 54.970 55.803 -1.462 0.000 0.951 118 Q CB -0.018 28.081 28.738 -1.065 0.000 1.099 118 Q HN 0.587 nan 8.270 nan 0.000 0.501 119 N N 0.704 119.125 118.700 -0.465 0.000 2.401 119 N HA 0.130 4.869 4.740 -0.000 0.000 0.264 119 N C -0.751 174.621 175.510 -0.229 0.000 1.238 119 N CA -0.300 52.583 53.050 -0.278 0.000 0.889 119 N CB 0.671 39.050 38.487 -0.181 0.000 1.196 119 N HN 0.113 nan 8.380 nan 0.000 0.511 120 L N -1.878 119.162 121.223 -0.305 0.000 2.468 120 L HA 0.434 4.774 4.340 -0.000 0.000 0.253 120 L C 0.337 177.132 176.870 -0.124 0.000 1.237 120 L CA -0.006 54.717 54.840 -0.196 0.000 0.823 120 L CB -0.078 41.858 42.059 -0.206 0.000 1.124 120 L HN -0.158 nan 8.230 nan 0.000 0.504 121 S N 1.193 116.852 115.700 -0.069 0.000 2.567 121 S HA 0.359 4.828 4.470 -0.000 0.000 0.262 121 S C -1.789 172.801 174.600 -0.017 0.000 1.237 121 S CA -0.746 57.431 58.200 -0.039 0.000 1.093 121 S CB 0.612 63.798 63.200 -0.023 0.000 1.095 121 S HN 0.667 nan 8.310 nan 0.000 0.489 122 P HA -0.174 nan 4.420 nan 0.000 0.216 122 P C 1.496 178.818 177.300 0.037 0.000 1.157 122 P CA 0.943 64.053 63.100 0.015 0.000 0.880 122 P CB 0.025 31.736 31.700 0.018 0.000 0.791 123 V N 0.409 120.336 119.914 0.021 0.000 2.214 123 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 123 V C 2.314 178.432 176.094 0.040 0.000 1.051 123 V CA 2.487 64.798 62.300 0.019 0.000 1.003 123 V CB -1.504 30.312 31.823 -0.012 0.000 0.635 123 V HN 0.106 nan 8.190 nan 0.000 0.447 124 E N -0.059 120.160 120.200 0.031 0.000 2.347 124 E HA -0.127 4.223 4.350 -0.000 0.000 0.196 124 E C 1.435 178.105 176.600 0.117 0.000 1.008 124 E CA 0.972 57.413 56.400 0.068 0.000 0.852 124 E CB -0.168 29.557 29.700 0.041 0.000 0.783 124 E HN 0.635 nan 8.360 nan 0.000 0.505 125 D N -1.094 119.354 120.400 0.080 0.000 2.349 125 D HA -0.007 4.633 4.640 -0.000 0.000 0.214 125 D C 0.971 177.279 176.300 0.013 0.000 1.063 125 D CA 0.762 54.794 54.000 0.053 0.000 0.847 125 D CB 0.463 41.269 40.800 0.011 0.000 0.933 125 D HN 0.222 nan 8.370 nan 0.000 0.513 126 T N -3.226 111.394 114.554 0.111 0.000 3.200 126 T HA 0.032 4.382 4.350 -0.000 0.000 0.284 126 T C 0.309 175.281 174.700 0.453 0.000 1.009 126 T CA -0.459 61.735 62.100 0.156 0.000 0.907 126 T CB -0.559 68.381 68.868 0.119 0.000 1.120 126 T HN 0.138 nan 8.240 nan 0.000 0.534 127 H N 1.752 120.999 119.070 0.296 0.000 3.067 127 H HA 0.251 4.807 4.556 -0.000 0.000 0.265 127 H C 0.987 176.494 175.328 0.299 0.000 1.234 127 H CA -0.735 55.458 56.048 0.243 0.000 1.452 127 H CB 0.697 30.553 29.762 0.156 0.000 1.527 127 H HN 0.136 nan 8.280 nan 0.000 0.486 128 L N 5.145 126.413 121.223 0.075 0.000 1.961 128 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 128 L C 2.005 178.726 176.870 -0.248 0.000 1.072 128 L CA 1.569 56.259 54.840 -0.249 0.000 0.749 128 L CB -0.709 41.190 42.059 -0.267 0.000 0.889 128 L HN 0.673 nan 8.230 nan 0.000 0.432 129 L N -0.057 120.946 121.223 -0.366 0.000 2.051 129 L HA -0.307 4.033 4.340 -0.000 0.000 0.214 129 L C 2.514 179.187 176.870 -0.328 0.000 1.076 129 L CA 1.990 56.599 54.840 -0.385 0.000 0.758 129 L CB -0.849 41.012 42.059 -0.330 0.000 0.890 129 L HN 0.511 nan 8.230 nan 0.000 0.433 130 N N -0.997 117.420 118.700 -0.471 0.000 2.244 130 N HA -0.249 4.491 4.740 -0.000 0.000 0.183 130 N C 2.008 177.531 175.510 0.021 0.000 1.016 130 N CA 1.175 54.179 53.050 -0.077 0.000 0.866 130 N CB 0.070 38.724 38.487 0.278 0.000 0.980 130 N HN 0.375 nan 8.380 nan 0.000 0.430 131 Y N 1.645 121.896 120.300 -0.081 0.000 2.184 131 Y HA -0.023 4.527 4.550 -0.000 0.000 0.290 131 Y C 2.165 178.013 175.900 -0.087 0.000 1.129 131 Y CA 1.207 59.282 58.100 -0.041 0.000 1.144 131 Y CB -0.534 37.949 38.460 0.039 0.000 0.995 131 Y HN -0.030 nan 8.280 nan 0.000 0.513 132 L N -0.073 120.993 121.223 -0.261 0.000 2.141 132 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 132 L C 2.724 179.548 176.870 -0.076 0.000 1.094 132 L CA 1.321 55.982 54.840 -0.298 0.000 0.763 132 L CB -0.454 41.431 42.059 -0.289 0.000 0.908 132 L HN 0.170 nan 8.230 nan 0.000 0.437 133 R N -0.566 119.909 120.500 -0.041 0.000 2.156 133 R HA -0.032 4.308 4.340 -0.000 0.000 0.207 133 R C 2.086 178.522 176.300 0.228 0.000 1.040 133 R CA 1.588 57.746 56.100 0.096 0.000 1.013 133 R CB 0.248 30.578 30.300 0.051 0.000 0.931 133 R HN 0.422 nan 8.270 nan 0.000 0.465 134 T N -3.848 110.725 114.554 0.032 0.000 2.975 134 T HA 0.064 4.414 4.350 -0.000 0.000 0.257 134 T C 0.454 174.855 174.700 -0.498 0.000 1.003 134 T CA 0.260 62.328 62.100 -0.053 0.000 0.932 134 T CB 0.168 69.033 68.868 -0.005 0.000 1.087 134 T HN 0.206 nan 8.240 nan 0.000 0.512 135 N N 1.470 119.741 118.700 -0.715 0.000 2.776 135 N HA -0.174 4.566 4.740 -0.000 0.000 0.250 135 N C -0.103 175.237 175.510 -0.283 0.000 1.112 135 N CA 0.767 53.308 53.050 -0.848 0.000 0.733 135 N CB -1.770 35.776 38.487 -1.568 0.000 1.097 135 N HN 0.872 nan 8.380 nan 0.000 0.558 136 S N -1.023 114.625 115.700 -0.087 0.000 2.579 136 S HA 0.467 4.937 4.470 -0.000 0.000 0.275 136 S C -2.256 172.431 174.600 0.145 0.000 1.345 136 S CA -1.015 57.210 58.200 0.041 0.000 1.031 136 S CB 0.980 64.230 63.200 0.084 0.000 0.892 136 S HN 0.125 nan 8.310 nan 0.000 0.529 137 P HA 0.173 nan 4.420 nan 0.000 0.264 137 P C -0.172 177.204 177.300 0.126 0.000 1.183 137 P CA 0.148 63.318 63.100 0.117 0.000 0.763 137 P CB 0.631 32.375 31.700 0.073 0.000 0.807 138 S N 2.041 117.793 115.700 0.086 0.000 2.843 138 S HA 0.452 4.922 4.470 -0.000 0.000 0.301 138 S C 0.608 175.104 174.600 -0.172 0.000 1.206 138 S CA -0.695 57.491 58.200 -0.024 0.000 0.875 138 S CB 0.348 63.577 63.200 0.048 0.000 1.248 138 S HN 0.342 nan 8.310 nan 0.000 0.555 139 I N -1.403 118.897 120.570 -0.449 0.000 3.883 139 I HA 0.494 4.664 4.170 -0.000 0.000 0.326 139 I C -0.853 174.932 176.117 -0.554 0.000 1.283 139 I CA -0.408 60.628 61.300 -0.441 0.000 1.161 139 I CB -0.320 37.399 38.000 -0.467 0.000 1.012 139 I HN 0.248 nan 8.210 nan 0.000 0.421 140 F N 1.446 121.203 119.950 -0.321 0.000 2.379 140 F HA 0.596 5.123 4.527 -0.000 0.000 0.332 140 F C 0.217 175.834 175.800 -0.305 0.000 1.096 140 F CA -0.890 56.859 58.000 -0.418 0.000 1.105 140 F CB 1.295 39.773 39.000 -0.870 0.000 1.189 140 F HN -0.325 nan 8.300 nan 0.000 0.515 141 V N 1.890 121.867 119.914 0.104 0.000 2.577 141 V HA 0.371 4.491 4.120 -0.000 0.000 0.303 141 V C -0.457 175.747 176.094 0.184 0.000 1.042 141 V CA -0.741 61.627 62.300 0.113 0.000 0.872 141 V CB 1.860 33.728 31.823 0.076 0.000 0.998 141 V HN 0.818 nan 8.190 nan 0.000 0.423 142 S N 3.068 118.863 115.700 0.158 0.000 2.585 142 S HA 0.831 5.301 4.470 -0.000 0.000 0.277 142 S C 0.127 174.738 174.600 0.018 0.000 1.241 142 S CA -0.463 57.811 58.200 0.124 0.000 1.041 142 S CB 1.673 64.939 63.200 0.109 0.000 0.987 142 S HN 1.014 nan 8.310 nan 0.000 0.512 143 T N -1.090 113.491 114.554 0.045 0.000 2.843 143 T HA 0.687 5.037 4.350 -0.000 0.000 0.302 143 T C -0.760 173.933 174.700 -0.012 0.000 1.232 143 T CA -0.744 61.365 62.100 0.016 0.000 1.009 143 T CB 1.789 70.732 68.868 0.126 0.000 1.254 143 T HN 0.430 nan 8.240 nan 0.000 0.504 144 T N 0.433 114.983 114.554 -0.006 0.000 2.861 144 T HA 0.524 4.874 4.350 -0.000 0.000 0.287 144 T C -0.221 174.496 174.700 0.029 0.000 1.003 144 T CA -0.755 61.342 62.100 -0.005 0.000 0.977 144 T CB 0.995 69.888 68.868 0.042 0.000 0.996 144 T HN 0.707 nan 8.240 nan 0.000 0.448 145 R N 1.847 122.365 120.500 0.031 0.000 2.698 145 R HA 0.413 4.753 4.340 -0.000 0.000 0.266 145 R C 0.333 176.653 176.300 0.033 0.000 1.026 145 R CA -0.181 55.942 56.100 0.038 0.000 1.102 145 R CB 0.317 30.643 30.300 0.042 0.000 0.978 145 R HN 0.693 nan 8.270 nan 0.000 0.436 146 A N 3.463 126.295 122.820 0.019 0.000 2.354 146 A HA 0.290 4.610 4.320 -0.000 0.000 0.269 146 A C -0.120 177.386 177.584 -0.129 0.000 1.109 146 A CA -0.425 51.575 52.037 -0.062 0.000 0.800 146 A CB 0.542 19.527 19.000 -0.025 0.000 1.045 146 A HN 0.673 nan 8.150 nan 0.000 0.489 147 R N 0.647 120.973 120.500 -0.291 0.000 2.407 147 R HA 0.576 4.916 4.340 -0.000 0.000 0.303 147 R C -1.685 174.284 176.300 -0.551 0.000 0.981 147 R CA -0.178 55.772 56.100 -0.251 0.000 0.905 147 R CB 1.263 31.517 30.300 -0.078 0.000 1.099 147 R HN 0.739 nan 8.270 nan 0.000 0.459 148 Y N 0.691 121.020 120.300 0.048 0.000 2.553 148 Y HA 0.209 4.759 4.550 -0.000 0.000 0.347 148 Y C 0.283 176.206 175.900 0.039 0.000 1.019 148 Y CA -1.286 56.842 58.100 0.046 0.000 1.032 148 Y CB 1.393 39.880 38.460 0.044 0.000 1.284 148 Y HN 0.660 nan 8.280 nan 0.000 0.466 149 N N 0.017 118.833 118.700 0.194 0.000 2.366 149 N HA 0.041 4.781 4.740 -0.000 0.000 0.277 149 N C -0.094 175.483 175.510 0.113 0.000 1.275 149 N CA -0.556 52.566 53.050 0.119 0.000 0.964 149 N CB 0.163 38.703 38.487 0.089 0.000 1.167 149 N HN 0.620 nan 8.380 nan 0.000 0.568 150 N N -0.958 117.786 118.700 0.074 0.000 2.551 150 N HA 0.040 4.780 4.740 -0.000 0.000 0.199 150 N C 0.450 175.989 175.510 0.050 0.000 1.277 150 N CA 0.361 53.444 53.050 0.056 0.000 0.870 150 N CB -0.145 38.366 38.487 0.040 0.000 1.028 150 N HN 0.518 nan 8.380 nan 0.000 0.452 151 L N -1.615 119.646 121.223 0.064 0.000 2.817 151 L HA 0.354 4.694 4.340 -0.000 0.000 0.248 151 L C 0.960 177.863 176.870 0.054 0.000 1.133 151 L CA 0.206 55.077 54.840 0.053 0.000 0.935 151 L CB 0.320 42.412 42.059 0.055 0.000 1.266 151 L HN 0.335 nan 8.230 nan 0.000 0.535 152 G N 1.158 110.003 108.800 0.075 0.000 2.141 152 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.231 152 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.231 152 G C 0.022 175.015 174.900 0.154 0.000 0.984 152 G CA -0.272 44.851 45.100 0.038 0.000 0.660 152 G HN 0.171 nan 8.290 nan 0.000 0.525 153 L N 0.856 122.210 121.223 0.217 0.000 2.292 153 L HA 0.518 4.858 4.340 -0.000 0.000 0.284 153 L C 0.828 177.894 176.870 0.326 0.000 1.065 153 L CA -0.783 54.204 54.840 0.244 0.000 0.806 153 L CB 1.413 43.556 42.059 0.139 0.000 1.175 153 L HN 0.362 nan 8.230 nan 0.000 0.431 154 E N 4.524 124.901 120.200 0.295 0.000 2.376 154 E HA 0.299 4.649 4.350 -0.000 0.000 0.266 154 E C -0.687 175.886 176.600 -0.045 0.000 1.009 154 E CA -0.303 56.065 56.400 -0.054 0.000 0.902 154 E CB 0.754 30.400 29.700 -0.090 0.000 0.972 154 E HN 0.502 nan 8.360 nan 0.000 0.439 155 I N 0.268 120.766 120.570 -0.121 0.000 3.067 155 I HA 0.464 4.634 4.170 -0.000 0.000 0.312 155 I C -0.252 175.841 176.117 -0.040 0.000 1.073 155 I CA -1.213 60.066 61.300 -0.036 0.000 1.016 155 I CB 1.803 39.800 38.000 -0.006 0.000 1.227 155 I HN 0.271 nan 8.210 nan 0.000 0.456 156 T N 4.123 118.682 114.554 0.008 0.000 2.905 156 T HA 0.175 4.525 4.350 -0.000 0.000 0.299 156 T C -2.188 172.540 174.700 0.047 0.000 1.024 156 T CA -0.132 61.990 62.100 0.036 0.000 1.151 156 T CB -0.240 68.646 68.868 0.030 0.000 0.987 156 T HN 0.522 nan 8.240 nan 0.000 0.535 157 P HA 0.239 nan 4.420 nan 0.000 0.286 157 P C -0.743 176.704 177.300 0.244 0.000 1.292 157 P CA -1.223 61.978 63.100 0.169 0.000 0.842 157 P CB 0.791 32.613 31.700 0.204 0.000 1.207 158 W N 1.422 122.783 121.300 0.102 0.000 2.347 158 W HA 0.142 4.802 4.660 -0.000 0.000 0.333 158 W C -0.848 175.711 176.519 0.066 0.000 1.383 158 W CA 1.352 58.728 57.345 0.052 0.000 1.283 158 W CB -0.083 29.403 29.460 0.044 0.000 1.253 158 W HN 0.168 nan 8.180 nan 0.000 0.563 159 T N 8.617 122.788 114.554 -0.637 0.000 2.861 159 T HA 0.318 4.668 4.350 -0.000 0.000 0.287 159 T C -2.511 171.361 174.700 -1.379 0.000 1.003 159 T CA -1.439 60.112 62.100 -0.915 0.000 0.977 159 T CB 1.671 70.171 68.868 -0.613 0.000 0.996 159 T HN 0.120 nan 8.240 nan 0.000 0.448 160 P HA 0.155 nan 4.420 nan 0.000 0.267 160 P C 0.377 177.278 177.300 -0.664 0.000 1.200 160 P CA -0.011 62.525 63.100 -0.941 0.000 0.772 160 P CB 0.453 31.809 31.700 -0.573 0.000 0.855 161 H N 0.030 118.846 119.070 -0.424 0.000 2.462 161 H HA -0.080 4.476 4.556 -0.000 0.000 0.292 161 H C 1.690 176.892 175.328 -0.211 0.000 1.049 161 H CA 1.311 57.180 56.048 -0.299 0.000 1.334 161 H CB 0.080 29.717 29.762 -0.208 0.000 1.404 161 H HN 0.433 nan 8.280 nan 0.000 0.544 162 S N 0.395 116.069 115.700 -0.043 0.000 2.603 162 S HA 0.133 4.603 4.470 -0.000 0.000 0.220 162 S C 2.195 176.736 174.600 -0.099 0.000 0.967 162 S CA 0.224 58.408 58.200 -0.027 0.000 0.920 162 S CB 0.126 63.358 63.200 0.054 0.000 0.773 162 S HN 0.442 nan 8.310 nan 0.000 0.529 163 A N 3.260 125.940 122.820 -0.232 0.000 1.971 163 A HA -0.249 4.071 4.320 -0.000 0.000 0.222 163 A C 1.829 179.302 177.584 -0.185 0.000 1.182 163 A CA 2.082 53.931 52.037 -0.312 0.000 0.649 163 A CB -1.148 17.489 19.000 -0.606 0.000 0.818 163 A HN 0.737 nan 8.150 nan 0.000 0.458 164 N N -0.034 118.584 118.700 -0.136 0.000 2.461 164 N HA 0.046 4.786 4.740 -0.000 0.000 0.188 164 N C -0.685 174.809 175.510 -0.027 0.000 1.134 164 N CA 0.237 53.246 53.050 -0.068 0.000 0.878 164 N CB -0.024 38.426 38.487 -0.062 0.000 0.972 164 N HN 0.637 nan 8.380 nan 0.000 0.456 165 N N 1.290 119.973 118.700 -0.028 0.000 2.417 165 N HA 0.284 5.024 4.740 -0.000 0.000 0.274 165 N C -0.623 174.884 175.510 -0.005 0.000 0.987 165 N CA -0.748 52.294 53.050 -0.013 0.000 0.912 165 N CB 0.875 39.352 38.487 -0.017 0.000 1.177 165 N HN 0.009 nan 8.380 nan 0.000 0.490 166 N N 0.427 119.121 118.700 -0.009 0.000 2.615 166 N HA -0.265 4.475 4.740 -0.000 0.000 0.167 166 N C -0.669 174.813 175.510 -0.046 0.000 0.858 166 N CA 0.668 53.696 53.050 -0.037 0.000 0.890 166 N CB -0.358 38.109 38.487 -0.034 0.000 0.837 166 N HN 0.388 nan 8.380 nan 0.000 0.671 167 I N 1.383 121.896 120.570 -0.096 0.000 2.312 167 I HA 0.430 4.600 4.170 -0.000 0.000 0.291 167 I C 0.427 176.539 176.117 -0.007 0.000 1.031 167 I CA -0.021 61.207 61.300 -0.119 0.000 1.293 167 I CB 0.507 38.385 38.000 -0.204 0.000 1.403 167 I HN 0.327 nan 8.210 nan 0.000 0.484 168 I N 6.121 126.699 120.570 0.013 0.000 2.769 168 I HA 0.457 4.627 4.170 -0.000 0.000 0.298 168 I C -1.444 174.734 176.117 0.101 0.000 1.128 168 I CA -0.607 60.792 61.300 0.165 0.000 1.031 168 I CB 2.215 40.363 38.000 0.246 0.000 1.235 168 I HN 0.337 nan 8.210 nan 0.000 0.423 169 Y N 4.604 125.105 120.300 0.336 0.000 2.468 169 Y HA 0.536 5.086 4.550 -0.000 0.000 0.342 169 Y C -0.109 175.853 175.900 0.102 0.000 1.021 169 Y CA -0.673 57.518 58.100 0.152 0.000 1.079 169 Y CB 1.634 39.987 38.460 -0.178 0.000 1.226 169 Y HN 0.372 nan 8.280 nan 0.000 0.460 170 R N 3.029 123.544 120.500 0.026 0.000 2.396 170 R HA 0.337 4.677 4.340 -0.000 0.000 0.292 170 R C -1.718 174.371 176.300 -0.352 0.000 1.240 170 R CA -0.475 55.401 56.100 -0.373 0.000 1.270 170 R CB 0.012 30.022 30.300 -0.482 0.000 1.108 170 R HN 0.689 nan 8.270 nan 0.000 0.573 171 Y N 1.265 121.496 120.300 -0.116 0.000 2.346 171 Y HA 0.056 4.606 4.550 -0.000 0.000 0.330 171 Y C 0.673 176.504 175.900 -0.115 0.000 1.178 171 Y CA 0.114 58.205 58.100 -0.016 0.000 1.331 171 Y CB 0.806 39.395 38.460 0.215 0.000 1.253 171 Y HN 0.444 nan 8.280 nan 0.000 0.529 172 E N 3.802 124.039 120.200 0.062 0.000 2.151 172 E HA 0.548 4.898 4.350 -0.000 0.000 0.275 172 E C -1.566 175.017 176.600 -0.028 0.000 0.936 172 E CA -0.456 55.897 56.400 -0.078 0.000 0.777 172 E CB 0.676 30.317 29.700 -0.099 0.000 1.108 172 E HN 0.598 nan 8.360 nan 0.000 0.401 173 I N 4.004 124.477 120.570 -0.163 0.000 2.608 173 I HA 0.400 4.569 4.170 -0.000 0.000 0.295 173 I C -1.166 174.763 176.117 -0.313 0.000 1.049 173 I CA -0.725 60.536 61.300 -0.065 0.000 1.063 173 I CB 1.610 39.603 38.000 -0.012 0.000 1.248 173 I HN 0.486 nan 8.210 nan 0.000 0.424 174 F N 4.427 124.543 119.950 0.276 0.000 2.659 174 F HA 0.765 5.292 4.527 -0.000 0.000 0.342 174 F C 0.045 176.030 175.800 0.309 0.000 1.168 174 F CA -0.382 57.802 58.000 0.307 0.000 1.003 174 F CB 1.759 41.010 39.000 0.418 0.000 1.267 174 F HN 0.463 nan 8.300 nan 0.000 0.463 175 A N 4.042 127.003 122.820 0.234 0.000 2.566 175 A HA 0.956 5.276 4.320 -0.000 0.000 0.292 175 A C -3.068 174.502 177.584 -0.023 0.000 1.112 175 A CA -1.843 50.112 52.037 -0.135 0.000 0.707 175 A CB 2.254 20.889 19.000 -0.609 0.000 1.302 175 A HN 0.256 nan 8.150 nan 0.000 0.409 176 P HA 0.477 nan 4.420 nan 0.000 0.284 176 P C 0.744 178.106 177.300 0.104 0.000 1.253 176 P CA 1.456 64.549 63.100 -0.011 0.000 0.800 176 P CB 1.223 32.891 31.700 -0.053 0.000 0.961 177 G N 1.665 110.534 108.800 0.116 0.000 2.539 177 G HA2 0.252 4.212 3.960 -0.000 0.000 0.256 177 G HA3 0.252 4.212 3.960 -0.000 0.000 0.256 177 G C 0.022 174.922 174.900 -0.001 0.000 1.233 177 G CA 0.439 45.606 45.100 0.112 0.000 0.936 177 G HN 1.263 nan 8.290 nan 0.000 0.571 178 G N -2.128 106.555 108.800 -0.194 0.000 2.697 178 G HA2 0.365 4.325 3.960 -0.000 0.000 0.686 178 G HA3 0.365 4.325 3.960 -0.000 0.000 0.686 178 G C -0.503 174.223 174.900 -0.291 0.000 1.179 178 G CA 0.009 44.645 45.100 -0.772 0.000 0.765 178 G HN 1.573 nan 8.290 nan 0.000 0.649 179 I N 1.248 121.669 120.570 -0.248 0.000 2.395 179 I HA 0.236 4.406 4.170 -0.000 0.000 0.289 179 I C 0.228 176.293 176.117 -0.087 0.000 1.023 179 I CA -0.441 60.813 61.300 -0.077 0.000 1.350 179 I CB 1.491 39.482 38.000 -0.015 0.000 1.409 179 I HN 0.479 nan 8.210 nan 0.000 0.507 180 D N 7.280 127.658 120.400 -0.035 0.000 2.453 180 D HA 0.100 4.740 4.640 -0.000 0.000 0.223 180 D C 1.155 177.455 176.300 0.001 0.000 1.183 180 D CA -0.172 53.818 54.000 -0.017 0.000 0.933 180 D CB 0.691 41.494 40.800 0.005 0.000 1.038 180 D HN 0.301 nan 8.370 nan 0.000 0.513 181 I N 3.541 124.129 120.570 0.029 0.000 2.163 181 I HA -0.279 3.891 4.170 -0.000 0.000 0.243 181 I C 2.098 178.298 176.117 0.139 0.000 1.085 181 I CA 0.974 62.357 61.300 0.139 0.000 1.347 181 I CB -1.217 36.850 38.000 0.111 0.000 1.044 181 I HN 0.453 nan 8.210 nan 0.000 0.408 182 N N 1.565 120.300 118.700 0.058 0.000 2.104 182 N HA -0.167 4.573 4.740 -0.000 0.000 0.190 182 N C 1.686 177.205 175.510 0.014 0.000 1.024 182 N CA 2.045 55.117 53.050 0.037 0.000 0.853 182 N CB -0.103 38.390 38.487 0.010 0.000 1.008 182 N HN 0.317 nan 8.380 nan 0.000 0.424 183 A N -1.164 121.656 122.820 -0.000 0.000 2.072 183 A HA 0.133 4.453 4.320 -0.000 0.000 0.216 183 A C 2.160 179.773 177.584 0.050 0.000 1.156 183 A CA 1.102 53.139 52.037 -0.001 0.000 0.701 183 A CB -0.257 18.727 19.000 -0.028 0.000 0.816 183 A HN 0.363 nan 8.150 nan 0.000 0.458 184 S N -0.995 114.638 115.700 -0.111 0.000 2.439 184 S HA 0.310 4.779 4.470 -0.000 0.000 0.224 184 S C 0.013 174.180 174.600 -0.721 0.000 1.029 184 S CA 0.278 58.196 58.200 -0.471 0.000 0.946 184 S CB -0.121 62.640 63.200 -0.732 0.000 0.797 184 S HN 0.440 nan 8.310 nan 0.000 0.504 185 F N 0.777 120.691 119.950 -0.061 0.000 2.593 185 F HA 0.529 5.056 4.527 -0.000 0.000 0.320 185 F C 0.466 176.187 175.800 -0.131 0.000 1.060 185 F CA -1.124 56.815 58.000 -0.102 0.000 0.940 185 F CB 1.053 39.985 39.000 -0.114 0.000 1.268 185 F HN -0.269 nan 8.300 nan 0.000 0.475 186 S N 0.790 116.498 115.700 0.012 0.000 2.592 186 S HA 0.202 4.672 4.470 -0.000 0.000 0.271 186 S C 1.346 175.854 174.600 -0.154 0.000 1.326 186 S CA -0.646 57.451 58.200 -0.171 0.000 1.024 186 S CB 1.193 64.133 63.200 -0.435 0.000 0.921 186 S HN 0.706 nan 8.310 nan 0.000 0.527 187 R N 1.891 122.297 120.500 -0.156 0.000 2.073 187 R HA -0.053 4.287 4.340 -0.000 0.000 0.234 187 R C 0.979 177.267 176.300 -0.020 0.000 1.134 187 R CA 1.378 57.435 56.100 -0.070 0.000 0.952 187 R CB -0.093 30.184 30.300 -0.038 0.000 0.850 187 R HN 0.705 nan 8.270 nan 0.000 0.433 188 N N 0.160 118.844 118.700 -0.026 0.000 2.535 188 N HA 0.036 4.776 4.740 -0.000 0.000 0.294 188 N C -1.278 174.391 175.510 0.265 0.000 1.408 188 N CA -0.114 53.059 53.050 0.205 0.000 0.927 188 N CB 0.293 38.926 38.487 0.244 0.000 1.276 188 N HN 0.300 nan 8.380 nan 0.000 0.505 189 H N -0.667 118.112 119.070 -0.485 0.000 2.894 189 H HA 0.162 4.718 4.556 -0.000 0.000 0.368 189 H C -0.552 174.153 175.328 -1.038 0.000 1.181 189 H CA -0.947 54.739 56.048 -0.604 0.000 1.146 189 H CB 1.686 31.159 29.762 -0.481 0.000 1.839 189 H HN 0.187 nan 8.280 nan 0.000 0.557 190 N N 2.263 120.618 118.700 -0.576 0.000 2.294 190 N HA -0.066 4.674 4.740 -0.000 0.000 0.248 190 N C -1.987 173.315 175.510 -0.347 0.000 1.242 190 N CA -0.637 52.160 53.050 -0.423 0.000 0.848 190 N CB 0.735 39.190 38.487 -0.052 0.000 1.084 190 N HN 0.384 nan 8.380 nan 0.000 0.457 191 P HA 0.165 nan 4.420 nan 0.000 0.254 191 P C -0.649 176.596 177.300 -0.092 0.000 1.620 191 P CA -0.129 62.825 63.100 -0.244 0.000 1.050 191 P CB -0.478 31.054 31.700 -0.280 0.000 1.539 192 F N -0.708 119.163 119.950 -0.132 0.000 3.004 192 F HA -0.178 4.349 4.527 -0.000 0.000 0.264 192 F C -1.374 174.333 175.800 -0.155 0.000 0.979 192 F CA -0.232 57.705 58.000 -0.105 0.000 0.896 192 F CB -2.338 36.614 39.000 -0.080 0.000 0.813 192 F HN 0.206 nan 8.300 nan 0.000 0.804 193 P HA 0.148 nan 4.420 nan 0.000 0.279 193 P C -0.109 177.131 177.300 -0.099 0.000 1.276 193 P CA -0.456 62.559 63.100 -0.142 0.000 0.801 193 P CB 0.770 32.332 31.700 -0.230 0.000 1.127 194 N N 0.987 119.581 118.700 -0.176 0.000 2.416 194 N HA -0.036 4.704 4.740 -0.000 0.000 0.265 194 N C 1.119 176.563 175.510 -0.111 0.000 1.195 194 N CA 0.382 53.312 53.050 -0.199 0.000 0.943 194 N CB 0.152 38.307 38.487 -0.553 0.000 1.115 194 N HN 0.187 nan 8.380 nan 0.000 0.481 195 Q N 1.958 121.741 119.800 -0.028 0.000 2.234 195 Q HA -0.157 4.183 4.340 -0.000 0.000 0.206 195 Q C -0.020 175.975 176.000 -0.010 0.000 0.980 195 Q CA 1.269 57.071 55.803 -0.001 0.000 0.869 195 Q CB 0.060 28.811 28.738 0.021 0.000 0.912 195 Q HN 0.688 nan 8.270 nan 0.000 0.436 196 D N 0.818 121.206 120.400 -0.020 0.000 2.336 196 D HA -0.000 4.640 4.640 -0.000 0.000 0.229 196 D C 0.092 176.359 176.300 -0.054 0.000 1.061 196 D CA 0.218 54.212 54.000 -0.011 0.000 0.875 196 D CB -0.000 40.823 40.800 0.039 0.000 0.904 196 D HN 0.255 nan 8.370 nan 0.000 0.525 197 E N 0.503 120.646 120.200 -0.095 0.000 2.343 197 E HA 0.213 4.563 4.350 -0.000 0.000 0.269 197 E C -0.665 175.904 176.600 -0.053 0.000 1.047 197 E CA -0.445 55.890 56.400 -0.107 0.000 0.874 197 E CB 0.693 30.299 29.700 -0.158 0.000 1.033 197 E HN -0.140 nan 8.360 nan 0.000 0.409 198 I N 3.805 124.351 120.570 -0.041 0.000 2.439 198 I HA 0.178 4.348 4.170 -0.000 0.000 0.285 198 I C -0.476 175.569 176.117 -0.120 0.000 1.021 198 I CA -0.537 60.707 61.300 -0.093 0.000 1.091 198 I CB 1.280 39.249 38.000 -0.052 0.000 1.242 198 I HN 0.464 nan 8.210 nan 0.000 0.439 199 T N 6.525 120.969 114.554 -0.183 0.000 2.837 199 T HA 0.574 4.924 4.350 -0.000 0.000 0.285 199 T C -0.423 174.133 174.700 -0.239 0.000 0.984 199 T CA -0.181 61.871 62.100 -0.081 0.000 1.049 199 T CB 0.742 69.594 68.868 -0.027 0.000 0.947 199 T HN 0.112 nan 8.240 nan 0.000 0.472 200 F N 3.865 123.870 119.950 0.092 0.000 2.382 200 F HA 0.368 4.895 4.527 -0.000 0.000 0.361 200 F C -2.277 173.566 175.800 0.072 0.000 1.109 200 F CA -2.650 55.386 58.000 0.061 0.000 1.031 200 F CB 1.466 40.459 39.000 -0.012 0.000 1.234 200 F HN 0.289 nan 8.300 nan 0.000 0.445 201 P HA 0.222 nan 4.420 nan 0.000 0.271 201 P C 0.741 177.975 177.300 -0.109 0.000 1.226 201 P CA 0.590 63.711 63.100 0.036 0.000 0.765 201 P CB 0.989 32.732 31.700 0.072 0.000 0.835 202 G N 2.401 111.081 108.800 -0.199 0.000 2.176 202 G HA2 0.022 3.982 3.960 -0.000 0.000 0.253 202 G HA3 0.022 3.982 3.960 -0.000 0.000 0.253 202 G C 0.584 175.398 174.900 -0.143 0.000 0.979 202 G CA 0.234 45.187 45.100 -0.245 0.000 0.641 202 G HN 0.981 nan 8.290 nan 0.000 0.530 203 G N -1.000 107.777 108.800 -0.038 0.000 2.642 203 G HA2 0.119 4.079 3.960 -0.000 0.000 0.231 203 G HA3 0.119 4.079 3.960 -0.000 0.000 0.231 203 G C -0.297 174.582 174.900 -0.035 0.000 1.338 203 G CA 0.120 45.226 45.100 0.009 0.000 0.883 203 G HN 1.439 nan 8.290 nan 0.000 0.570 204 I N 0.212 120.765 120.570 -0.028 0.000 2.686 204 I HA 0.486 4.656 4.170 -0.000 0.000 0.295 204 I C 0.560 176.701 176.117 0.039 0.000 1.114 204 I CA -0.866 60.382 61.300 -0.087 0.000 1.038 204 I CB 2.179 40.085 38.000 -0.155 0.000 1.238 204 I HN 0.573 nan 8.210 nan 0.000 0.420 205 R N 4.820 125.431 120.500 0.185 0.000 2.490 205 R HA 0.266 4.606 4.340 -0.000 0.000 0.278 205 R C -1.697 174.660 176.300 0.094 0.000 1.069 205 R CA -1.477 54.711 56.100 0.147 0.000 1.080 205 R CB 0.418 30.825 30.300 0.178 0.000 1.030 205 R HN 0.301 nan 8.270 nan 0.000 0.491 206 P HA -0.256 nan 4.420 nan 0.000 0.216 206 P C 0.633 177.865 177.300 -0.113 0.000 1.150 206 P CA 1.432 64.458 63.100 -0.124 0.000 0.843 206 P CB -0.005 31.608 31.700 -0.144 0.000 0.787 207 E N -1.116 118.950 120.200 -0.224 0.000 2.396 207 E HA -0.172 4.178 4.350 -0.000 0.000 0.200 207 E C 0.739 177.077 176.600 -0.436 0.000 1.023 207 E CA 0.893 57.059 56.400 -0.389 0.000 0.857 207 E CB -1.000 28.339 29.700 -0.603 0.000 0.775 207 E HN 0.264 nan 8.360 nan 0.000 0.525 208 F N 0.819 120.802 119.950 0.055 0.000 2.695 208 F HA 0.343 4.870 4.527 -0.000 0.000 0.303 208 F C 0.687 176.713 175.800 0.376 0.000 1.091 208 F CA -0.336 57.783 58.000 0.199 0.000 1.300 208 F CB 0.475 39.508 39.000 0.054 0.000 1.071 208 F HN -0.110 nan 8.300 nan 0.000 0.578 209 I N 0.725 121.514 120.570 0.366 0.000 2.291 209 I HA 0.229 4.399 4.170 -0.000 0.000 0.290 209 I C 1.426 177.579 176.117 0.060 0.000 1.050 209 I CA -0.211 61.230 61.300 0.235 0.000 1.245 209 I CB 1.297 39.398 38.000 0.167 0.000 1.405 209 I HN 0.029 nan 8.210 nan 0.000 0.478 210 R N 4.124 124.509 120.500 -0.192 0.000 2.062 210 R HA -0.025 4.315 4.340 -0.000 0.000 0.229 210 R C 0.653 176.768 176.300 -0.309 0.000 1.128 210 R CA 1.350 57.030 56.100 -0.700 0.000 0.960 210 R CB 0.342 29.983 30.300 -1.097 0.000 0.855 210 R HN 0.812 nan 8.270 nan 0.000 0.432 211 S N -2.524 113.162 115.700 -0.023 0.000 2.727 211 S HA 0.456 4.926 4.470 -0.000 0.000 0.278 211 S C -0.841 173.919 174.600 0.266 0.000 1.186 211 S CA -0.676 57.640 58.200 0.194 0.000 0.836 211 S CB 2.091 65.359 63.200 0.112 0.000 1.186 211 S HN 0.046 nan 8.310 nan 0.000 0.499 212 T N 0.341 115.034 114.554 0.233 0.000 2.957 212 T HA 0.532 4.882 4.350 -0.000 0.000 0.336 212 T C -2.362 172.476 174.700 0.230 0.000 1.462 212 T CA -0.450 61.618 62.100 -0.054 0.000 1.073 212 T CB 0.806 69.256 68.868 -0.697 0.000 1.319 212 T HN 0.521 nan 8.240 nan 0.000 0.485 213 Y N 2.291 122.552 120.300 -0.064 0.000 2.320 213 Y HA 0.477 5.027 4.550 -0.000 0.000 0.334 213 Y C 0.654 176.478 175.900 -0.127 0.000 1.055 213 Y CA -1.627 56.392 58.100 -0.135 0.000 1.143 213 Y CB 1.229 39.515 38.460 -0.290 0.000 1.193 213 Y HN 0.659 nan 8.280 nan 0.000 0.477 214 E N 3.728 123.940 120.200 0.020 0.000 2.081 214 E HA 0.284 4.634 4.350 -0.000 0.000 0.281 214 E C -1.713 174.759 176.600 -0.214 0.000 0.986 214 E CA -0.346 55.984 56.400 -0.116 0.000 0.796 214 E CB 0.456 30.268 29.700 0.187 0.000 1.085 214 E HN 0.515 nan 8.360 nan 0.000 0.398 215 Y N 2.462 122.737 120.300 -0.043 0.000 2.361 215 Y HA 0.301 4.851 4.550 -0.000 0.000 0.332 215 Y C -0.021 176.025 175.900 0.243 0.000 1.101 215 Y CA -0.470 57.684 58.100 0.091 0.000 1.137 215 Y CB 1.539 40.075 38.460 0.127 0.000 1.207 215 Y HN 0.497 nan 8.280 nan 0.000 0.463 216 H N 2.486 121.631 119.070 0.126 0.000 2.970 216 H HA 0.208 4.764 4.556 -0.000 0.000 0.315 216 H C -0.623 174.754 175.328 0.081 0.000 0.992 216 H CA -1.055 55.033 56.048 0.067 0.000 1.363 216 H CB 0.764 30.546 29.762 0.033 0.000 1.532 216 H HN 0.806 nan 8.280 nan 0.000 0.514 217 N N 2.186 120.971 118.700 0.142 0.000 2.738 217 N HA -0.229 4.511 4.740 -0.000 0.000 0.249 217 N C 1.063 176.633 175.510 0.100 0.000 1.047 217 N CA 0.754 53.856 53.050 0.088 0.000 0.707 217 N CB -0.700 37.827 38.487 0.068 0.000 0.937 217 N HN 1.099 nan 8.380 nan 0.000 0.545 218 G N -1.107 107.770 108.800 0.128 0.000 2.162 218 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.260 218 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.260 218 G C -0.217 174.838 174.900 0.259 0.000 0.976 218 G CA 0.610 45.779 45.100 0.115 0.000 0.655 218 G HN 0.556 nan 8.290 nan 0.000 0.533 219 E N -0.297 120.083 120.200 0.300 0.000 2.176 219 E HA 0.547 4.896 4.350 -0.000 0.000 0.267 219 E C 0.544 177.224 176.600 0.132 0.000 0.893 219 E CA -0.955 55.577 56.400 0.220 0.000 0.761 219 E CB 1.432 31.193 29.700 0.102 0.000 1.133 219 E HN 0.336 nan 8.360 nan 0.000 0.409 220 I N 3.237 123.780 120.570 -0.044 0.000 2.683 220 I HA -0.104 4.066 4.170 -0.000 0.000 0.286 220 I C 0.810 176.758 176.117 -0.281 0.000 1.175 220 I CA 0.305 61.364 61.300 -0.402 0.000 1.429 220 I CB 0.558 38.265 38.000 -0.488 0.000 1.371 220 I HN 0.483 nan 8.210 nan 0.000 0.569 221 V N 5.767 125.481 119.914 -0.333 0.000 3.359 221 V HA 0.223 4.343 4.120 -0.000 0.000 0.245 221 V C 0.542 176.461 176.094 -0.292 0.000 1.247 221 V CA 0.408 62.514 62.300 -0.324 0.000 1.145 221 V CB 0.369 31.862 31.823 -0.551 0.000 0.906 221 V HN 0.790 nan 8.190 nan 0.000 0.464 222 R N -0.621 119.706 120.500 -0.288 0.000 2.692 222 R HA 0.559 4.899 4.340 -0.000 0.000 0.269 222 R C -2.145 173.984 176.300 -0.286 0.000 1.030 222 R CA -0.609 55.298 56.100 -0.322 0.000 0.882 222 R CB 2.082 32.143 30.300 -0.399 0.000 1.250 222 R HN 0.131 nan 8.270 nan 0.000 0.465 223 I N 2.574 122.952 120.570 -0.319 0.000 2.439 223 I HA 0.328 4.498 4.170 -0.000 0.000 0.283 223 I C -1.112 174.947 176.117 -0.097 0.000 1.023 223 I CA -0.573 60.662 61.300 -0.109 0.000 1.100 223 I CB 1.318 39.258 38.000 -0.101 0.000 1.238 223 I HN 0.491 nan 8.210 nan 0.000 0.445 224 W N 6.981 128.353 121.300 0.120 0.000 2.381 224 W HA 0.550 5.210 4.660 -0.000 0.000 0.329 224 W C -0.188 176.454 176.519 0.205 0.000 1.157 224 W CA -0.412 57.044 57.345 0.185 0.000 1.240 224 W CB 1.014 30.583 29.460 0.182 0.000 1.199 224 W HN 0.094 nan 8.180 nan 0.000 0.579 225 I N 3.027 123.788 120.570 0.317 0.000 2.509 225 I HA 0.132 4.302 4.170 -0.000 0.000 0.293 225 I C -0.505 175.403 176.117 -0.348 0.000 1.020 225 I CA -1.050 60.172 61.300 -0.129 0.000 1.088 225 I CB 1.625 39.331 38.000 -0.490 0.000 1.267 225 I HN 0.373 nan 8.210 nan 0.000 0.430 226 N N 8.700 127.054 118.700 -0.577 0.000 2.500 226 N HA 0.274 5.014 4.740 -0.000 0.000 0.236 226 N C -1.607 173.711 175.510 -0.320 0.000 1.022 226 N CA -2.205 50.427 53.050 -0.697 0.000 0.935 226 N CB 1.256 39.087 38.487 -1.094 0.000 1.147 226 N HN 0.274 nan 8.380 nan 0.000 0.512 227 P HA -0.130 nan 4.420 nan 0.000 0.218 227 P C 0.057 177.389 177.300 0.054 0.000 1.148 227 P CA 1.206 64.301 63.100 -0.009 0.000 0.822 227 P CB 0.342 32.147 31.700 0.174 0.000 0.784 228 N N -0.819 117.899 118.700 0.030 0.000 2.449 228 N HA -0.021 4.719 4.740 -0.000 0.000 0.191 228 N C 0.434 175.921 175.510 -0.039 0.000 1.161 228 N CA -0.100 52.953 53.050 0.006 0.000 0.863 228 N CB -0.580 37.923 38.487 0.026 0.000 0.980 228 N HN 0.167 nan 8.380 nan 0.000 0.458 229 F N 1.768 121.614 119.950 -0.172 0.000 2.602 229 F HA -0.074 4.452 4.527 -0.000 0.000 0.367 229 F C 1.754 177.465 175.800 -0.148 0.000 1.126 229 F CA -0.655 57.241 58.000 -0.173 0.000 1.321 229 F CB 0.579 39.496 39.000 -0.138 0.000 1.094 229 F HN -0.132 nan 8.300 nan 0.000 0.594 230 I N 3.399 123.327 120.570 -1.070 0.000 2.229 230 I HA -0.325 3.845 4.170 -0.000 0.000 0.250 230 I C 0.807 176.548 176.117 -0.627 0.000 1.096 230 I CA 1.756 62.541 61.300 -0.860 0.000 1.358 230 I CB -0.608 36.847 38.000 -0.909 0.000 1.047 230 I HN 0.662 nan 8.210 nan 0.000 0.422 231 N N -0.296 117.950 118.700 -0.757 0.000 2.841 231 N HA 0.269 5.009 4.740 -0.000 0.000 0.257 231 N C -2.074 173.470 175.510 0.057 0.000 1.396 231 N CA -2.213 50.695 53.050 -0.236 0.000 0.823 231 N CB 0.768 39.158 38.487 -0.161 0.000 1.162 231 N HN -0.002 nan 8.380 nan 0.000 0.503 232 P HA -0.154 nan 4.420 nan 0.000 0.220 232 P C 1.364 178.741 177.300 0.128 0.000 1.144 232 P CA 0.941 64.127 63.100 0.143 0.000 0.800 232 P CB 0.226 31.980 31.700 0.091 0.000 0.772 233 S N -0.322 115.425 115.700 0.078 0.000 2.419 233 S HA -0.166 4.303 4.470 -0.000 0.000 0.235 233 S C 1.836 176.479 174.600 0.072 0.000 1.019 233 S CA 2.056 60.292 58.200 0.061 0.000 0.982 233 S CB -1.752 61.466 63.200 0.030 0.000 0.789 233 S HN 0.371 nan 8.310 nan 0.000 0.490 234 T N -0.876 113.736 114.554 0.096 0.000 3.086 234 T HA 0.326 4.676 4.350 -0.000 0.000 0.250 234 T C 1.623 176.368 174.700 0.075 0.000 1.074 234 T CA -0.022 62.122 62.100 0.072 0.000 0.988 234 T CB -0.472 68.421 68.868 0.043 0.000 0.988 234 T HN 0.387 nan 8.240 nan 0.000 0.530 235 L N 1.033 122.329 121.223 0.120 0.000 2.263 235 L HA -0.111 4.229 4.340 -0.000 0.000 0.216 235 L C 2.667 179.611 176.870 0.123 0.000 1.111 235 L CA 1.204 56.111 54.840 0.111 0.000 0.773 235 L CB -0.743 41.436 42.059 0.200 0.000 0.906 235 L HN 0.361 nan 8.230 nan 0.000 0.439 236 N N 0.498 119.263 118.700 0.109 0.000 2.106 236 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 236 N C 1.229 176.785 175.510 0.076 0.000 1.029 236 N CA 1.325 54.431 53.050 0.093 0.000 0.848 236 N CB -0.062 38.467 38.487 0.069 0.000 1.007 236 N HN 0.243 nan 8.380 nan 0.000 0.423 237 D N -0.095 120.340 120.400 0.060 0.000 2.403 237 D HA -0.060 4.580 4.640 -0.000 0.000 0.227 237 D C -0.083 176.265 176.300 0.079 0.000 0.995 237 D CA 0.170 54.205 54.000 0.058 0.000 0.928 237 D CB -0.255 40.568 40.800 0.039 0.000 0.887 237 D HN 0.051 nan 8.370 nan 0.000 0.529 238 V N 2.585 122.550 119.914 0.084 0.000 2.416 238 V HA -0.060 4.060 4.120 -0.000 0.000 0.267 238 V C 1.052 177.223 176.094 0.129 0.000 1.007 238 V CA -0.110 62.256 62.300 0.110 0.000 1.102 238 V CB -0.573 31.313 31.823 0.104 0.000 1.035 238 V HN 0.178 nan 8.190 nan 0.000 0.473 239 S N 4.153 119.945 115.700 0.154 0.000 2.596 239 S HA 0.740 5.210 4.470 -0.000 0.000 0.260 239 S C 0.356 175.060 174.600 0.173 0.000 1.336 239 S CA 0.043 58.335 58.200 0.152 0.000 0.993 239 S CB 1.539 64.844 63.200 0.175 0.000 0.923 239 S HN 1.517 nan 8.310 nan 0.000 0.567 240 G N -0.228 108.632 108.800 0.100 0.000 2.347 240 G HA2 0.446 4.406 3.960 -0.000 0.000 0.303 240 G HA3 0.446 4.406 3.960 -0.000 0.000 0.303 240 G C -3.489 171.372 174.900 -0.066 0.000 1.481 240 G CA -1.105 43.981 45.100 -0.024 0.000 0.914 240 G HN 0.669 nan 8.290 nan 0.000 0.638 241 P HA 0.378 nan 4.420 nan 0.000 0.269 241 P C 0.329 177.576 177.300 -0.087 0.000 1.215 241 P CA -0.158 62.883 63.100 -0.100 0.000 0.780 241 P CB 0.695 32.313 31.700 -0.138 0.000 0.898 242 S N 1.285 116.952 115.700 -0.054 0.000 2.601 242 S HA 0.232 4.702 4.470 -0.000 0.000 0.271 242 S C 0.445 175.011 174.600 -0.057 0.000 1.305 242 S CA -0.700 57.473 58.200 -0.045 0.000 1.022 242 S CB 0.239 63.424 63.200 -0.025 0.000 0.940 242 S HN 0.559 nan 8.310 nan 0.000 0.525 243 N N -0.318 118.349 118.700 -0.055 0.000 2.818 243 N HA -0.135 4.605 4.740 -0.000 0.000 0.250 243 N C -1.124 174.337 175.510 -0.081 0.000 1.108 243 N CA 0.782 53.798 53.050 -0.058 0.000 0.745 243 N CB -1.220 37.240 38.487 -0.046 0.000 1.104 243 N HN 0.732 nan 8.380 nan 0.000 0.557 244 I N 1.143 121.650 120.570 -0.104 0.000 2.439 244 I HA 0.119 4.289 4.170 -0.000 0.000 0.283 244 I C 0.427 176.455 176.117 -0.148 0.000 1.023 244 I CA -0.757 60.456 61.300 -0.144 0.000 1.100 244 I CB 1.745 39.627 38.000 -0.197 0.000 1.238 244 I HN 0.018 nan 8.210 nan 0.000 0.445 245 S N 4.514 120.125 115.700 -0.149 0.000 2.885 245 S HA -0.097 4.373 4.470 -0.000 0.000 0.334 245 S C 0.096 174.585 174.600 -0.184 0.000 1.224 245 S CA -0.164 57.945 58.200 -0.152 0.000 1.080 245 S CB 0.145 63.246 63.200 -0.165 0.000 0.801 245 S HN 0.669 nan 8.310 nan 0.000 0.510 246 K N 3.825 124.158 120.400 -0.112 0.000 2.265 246 K HA 0.334 4.654 4.320 -0.000 0.000 0.242 246 K C -0.592 176.001 176.600 -0.013 0.000 1.137 246 K CA -0.490 55.757 56.287 -0.066 0.000 1.082 246 K CB 0.056 32.563 32.500 0.011 0.000 1.731 246 K HN 0.617 nan 8.250 nan 0.000 0.392 247 V N 3.128 122.941 119.914 -0.167 0.000 2.924 247 V HA 0.144 4.264 4.120 -0.000 0.000 0.305 247 V C 0.098 176.321 176.094 0.215 0.000 1.073 247 V CA -0.236 62.005 62.300 -0.099 0.000 1.098 247 V CB 0.421 31.914 31.823 -0.551 0.000 1.000 247 V HN 0.395 nan 8.190 nan 0.000 0.484 248 F N 2.392 122.429 119.950 0.145 0.000 2.388 248 F HA 0.371 4.898 4.527 -0.000 0.000 0.358 248 F C -0.009 176.096 175.800 0.509 0.000 1.122 248 F CA -1.094 57.087 58.000 0.302 0.000 1.056 248 F CB 0.938 40.070 39.000 0.221 0.000 1.155 248 F HN 0.636 nan 8.300 nan 0.000 0.461 249 W N 6.543 128.108 121.300 0.441 0.000 2.158 249 W HA 0.345 5.005 4.660 -0.000 0.000 0.339 249 W C -0.642 176.122 176.519 0.408 0.000 1.294 249 W CA 0.343 57.996 57.345 0.513 0.000 1.231 249 W CB 0.255 30.060 29.460 0.574 0.000 1.143 249 W HN 0.642 nan 8.180 nan 0.000 0.571 250 H N 1.655 120.327 119.070 -0.665 0.000 2.974 250 H HA 0.322 4.878 4.556 -0.000 0.000 0.366 250 H C -0.852 173.597 175.328 -1.466 0.000 1.155 250 H CA -1.332 54.205 56.048 -0.852 0.000 1.186 250 H CB 0.790 30.400 29.762 -0.254 0.000 1.799 250 H HN 0.552 nan 8.280 nan 0.000 0.541 251 E N 1.760 121.318 120.200 -1.069 0.000 2.565 251 E HA -0.175 4.175 4.350 -0.000 0.000 0.268 251 E C -0.024 176.463 176.600 -0.189 0.000 1.000 251 E CA 0.682 56.746 56.400 -0.560 0.000 0.964 251 E CB 0.146 29.762 29.700 -0.141 0.000 0.955 251 E HN 0.786 nan 8.360 nan 0.000 0.459 252 N N 1.718 120.408 118.700 -0.016 0.000 2.681 252 N HA -0.269 4.471 4.740 -0.000 0.000 0.250 252 N C -0.523 175.011 175.510 0.040 0.000 1.133 252 N CA 0.975 54.055 53.050 0.049 0.000 0.732 252 N CB -1.252 37.267 38.487 0.053 0.000 1.107 252 N HN 0.573 nan 8.380 nan 0.000 0.559 253 H N 1.520 120.446 119.070 -0.239 0.000 3.115 253 H HA 0.001 4.557 4.556 -0.000 0.000 0.324 253 H C 1.628 176.948 175.328 -0.013 0.000 1.007 253 H CA 1.560 57.413 56.048 -0.324 0.000 1.385 253 H CB 0.907 30.345 29.762 -0.539 0.000 1.351 253 H HN 0.307 nan 8.280 nan 0.000 0.592 254 S N 3.129 118.978 115.700 0.248 0.000 2.383 254 S HA -0.160 4.310 4.470 -0.000 0.000 0.229 254 S C 0.970 175.789 174.600 0.366 0.000 1.030 254 S CA 1.613 59.974 58.200 0.269 0.000 1.002 254 S CB 0.006 63.308 63.200 0.170 0.000 0.829 254 S HN 0.794 nan 8.310 nan 0.000 0.467 255 E N 0.343 120.907 120.200 0.607 0.000 2.499 255 E HA 0.293 4.643 4.350 -0.000 0.000 0.199 255 E C 1.016 177.844 176.600 0.379 0.000 1.016 255 E CA 0.138 56.802 56.400 0.440 0.000 0.933 255 E CB 0.465 30.426 29.700 0.436 0.000 1.050 255 E HN 0.609 nan 8.360 nan 0.000 0.462 256 G N 1.097 109.971 108.800 0.124 0.000 3.448 256 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.261 256 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.261 256 G C 0.615 175.412 174.900 -0.172 0.000 1.173 256 G CA -0.215 44.664 45.100 -0.367 0.000 0.835 256 G HN 0.086 nan 8.290 nan 0.000 0.534 257 N N 0.595 119.306 118.700 0.018 0.000 2.377 257 N HA 0.023 4.763 4.740 -0.000 0.000 0.259 257 N C -0.793 174.777 175.510 0.099 0.000 1.332 257 N CA -0.280 52.788 53.050 0.030 0.000 0.877 257 N CB 0.288 38.808 38.487 0.055 0.000 1.299 257 N HN 0.031 nan 8.380 nan 0.000 0.501 258 N N 2.065 120.873 118.700 0.180 0.000 2.420 258 N HA 0.211 4.951 4.740 -0.000 0.000 0.262 258 N C 0.113 175.762 175.510 0.233 0.000 1.144 258 N CA 0.296 53.475 53.050 0.215 0.000 0.952 258 N CB 0.904 39.571 38.487 0.301 0.000 1.081 258 N HN 0.430 nan 8.380 nan 0.000 0.480 259 M N -1.384 118.298 119.600 0.137 0.000 2.682 259 M HA 0.478 4.958 4.480 -0.000 0.000 0.272 259 M C -1.701 174.635 176.300 0.059 0.000 1.232 259 M CA -1.021 54.359 55.300 0.133 0.000 0.849 259 M CB 1.595 34.289 32.600 0.156 0.000 1.695 259 M HN -0.115 nan 8.290 nan 0.000 0.481 260 D N 2.969 123.398 120.400 0.049 0.000 2.472 260 D HA 0.174 4.814 4.640 -0.000 0.000 0.237 260 D C 0.492 176.805 176.300 0.022 0.000 1.141 260 D CA 0.686 54.698 54.000 0.019 0.000 0.875 260 D CB 0.979 41.789 40.800 0.017 0.000 1.192 260 D HN 0.819 nan 8.370 nan 0.000 0.450 273 D N 0.781 121.288 120.400 0.179 0.000 2.328 273 D HA 0.152 4.792 4.640 -0.000 0.000 0.221 273 D C 1.012 177.418 176.300 0.176 0.000 1.072 273 D CA -0.210 53.886 54.000 0.161 0.000 0.850 273 D CB -0.132 40.760 40.800 0.154 0.000 0.922 273 D HN 0.185 nan 8.370 nan 0.000 0.516 274 F N 1.901 121.910 119.950 0.097 0.000 2.065 274 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 274 F C 1.534 177.452 175.800 0.196 0.000 1.112 274 F CA 1.500 59.576 58.000 0.127 0.000 1.212 274 F CB 0.266 39.328 39.000 0.104 0.000 0.975 274 F HN -0.119 nan 8.300 nan 0.000 0.476 275 D N -0.255 120.373 120.400 0.381 0.000 2.363 275 D HA -0.057 4.583 4.640 -0.000 0.000 0.226 275 D C 1.680 178.189 176.300 0.349 0.000 1.020 275 D CA 0.503 54.687 54.000 0.306 0.000 0.892 275 D CB 0.167 41.166 40.800 0.331 0.000 0.900 275 D HN 0.348 nan 8.370 nan 0.000 0.531 276 M N -0.205 119.537 119.600 0.235 0.000 2.333 276 M HA 0.088 4.568 4.480 -0.000 0.000 0.257 276 M C 0.081 176.337 176.300 -0.072 0.000 1.078 276 M CA -0.353 54.992 55.300 0.075 0.000 1.005 276 M CB -0.154 32.472 32.600 0.044 0.000 1.444 276 M HN -0.158 nan 8.290 nan 0.000 0.496 277 F N 1.518 121.371 119.950 -0.161 0.000 2.472 277 F HA 0.412 4.939 4.527 -0.000 0.000 0.364 277 F C 1.412 177.140 175.800 -0.119 0.000 1.090 277 F CA -0.729 57.122 58.000 -0.247 0.000 1.188 277 F CB 0.584 39.384 39.000 -0.334 0.000 1.105 277 F HN 0.237 nan 8.300 nan 0.000 0.536 278 A N 7.667 130.303 122.820 -0.306 0.000 1.906 278 A HA -0.244 4.076 4.320 -0.000 0.000 0.222 278 A C -0.600 176.869 177.584 -0.192 0.000 1.282 278 A CA 2.370 54.258 52.037 -0.248 0.000 0.675 278 A CB -2.345 16.483 19.000 -0.287 0.000 0.838 278 A HN 0.678 nan 8.150 nan 0.000 0.469 279 P HA -0.045 nan 4.420 nan 0.000 0.225 279 P C 0.305 177.420 177.300 -0.309 0.000 1.148 279 P CA 0.997 63.839 63.100 -0.430 0.000 0.779 279 P CB -0.179 31.168 31.700 -0.589 0.000 0.780 280 N N -0.499 117.993 118.700 -0.347 0.000 2.314 280 N HA 0.206 4.946 4.740 -0.000 0.000 0.200 280 N C 0.902 175.982 175.510 -0.718 0.000 1.135 280 N CA 0.408 53.245 53.050 -0.355 0.000 0.835 280 N CB 0.389 38.625 38.487 -0.419 0.000 0.989 280 N HN 0.156 nan 8.380 nan 0.000 0.478 281 G N -0.239 107.989 108.800 -0.954 0.000 2.488 281 G HA2 0.529 4.489 3.960 -0.000 0.000 0.301 281 G HA3 0.529 4.489 3.960 -0.000 0.000 0.301 281 G C -1.762 172.354 174.900 -1.307 0.000 1.339 281 G CA -0.675 43.365 45.100 -1.766 0.000 0.803 281 G HN 0.156 nan 8.290 nan 0.000 0.482 282 E N -1.763 117.522 120.200 -1.526 0.000 2.427 282 E HA 0.334 4.684 4.350 -0.000 0.000 0.279 282 E C -1.576 174.660 176.600 -0.607 0.000 1.120 282 E CA -1.037 54.906 56.400 -0.763 0.000 0.869 282 E CB 0.973 30.537 29.700 -0.227 0.000 1.393 282 E HN 0.424 nan 8.360 nan 0.000 0.443 283 I N 2.902 123.360 120.570 -0.188 0.000 2.278 283 I HA 0.144 4.314 4.170 -0.000 0.000 0.296 283 I C -1.316 174.750 176.117 -0.084 0.000 1.121 283 I CA -1.789 59.468 61.300 -0.072 0.000 1.267 283 I CB 0.628 38.657 38.000 0.048 0.000 1.447 283 I HN 0.487 nan 8.210 nan 0.000 0.509 284 P HA -0.155 nan 4.420 nan 0.000 0.216 284 P C -0.329 176.940 177.300 -0.050 0.000 1.153 284 P CA 1.579 64.624 63.100 -0.091 0.000 0.858 284 P CB 0.009 31.645 31.700 -0.106 0.000 0.789 285 N N -2.986 115.696 118.700 -0.030 0.000 3.378 285 N HA 0.148 4.888 4.740 -0.000 0.000 0.294 285 N C -0.618 174.893 175.510 0.001 0.000 1.544 285 N CA -0.739 52.303 53.050 -0.013 0.000 0.872 285 N CB -0.522 37.957 38.487 -0.013 0.000 1.670 285 N HN -0.366 nan 8.380 nan 0.000 0.551 286 N N -1.085 117.619 118.700 0.007 0.000 2.282 286 N HA 0.248 4.988 4.740 -0.000 0.000 0.240 286 N C -1.059 174.461 175.510 0.017 0.000 1.182 286 N CA -0.328 52.731 53.050 0.014 0.000 0.874 286 N CB -0.320 38.177 38.487 0.018 0.000 1.126 286 N HN 0.418 nan 8.380 nan 0.000 0.516 287 N N 0.674 119.384 118.700 0.016 0.000 2.415 287 N HA 0.147 4.887 4.740 -0.000 0.000 0.248 287 N C 0.623 176.149 175.510 0.028 0.000 1.271 287 N CA -0.022 53.041 53.050 0.021 0.000 0.913 287 N CB 1.203 39.701 38.487 0.018 0.000 1.129 287 N HN 0.088 nan 8.380 nan 0.000 0.444 288 L N 0.743 121.987 121.223 0.034 0.000 2.475 288 L HA 0.199 4.539 4.340 -0.000 0.000 0.250 288 L C 0.500 177.400 176.870 0.049 0.000 1.224 288 L CA -0.579 54.287 54.840 0.044 0.000 0.821 288 L CB 0.125 42.214 42.059 0.050 0.000 1.141 288 L HN 0.226 nan 8.230 nan 0.000 0.494 289 L N 0.000 121.260 121.223 0.062 0.000 2.949 289 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 289 L CA 0.000 54.888 54.840 0.079 0.000 0.813 289 L CB 0.000 42.120 42.059 0.102 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502