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_K DATA FIRST_RESID 37 DATA SEQUENCE DNTWIQAASX XXXXXXXXLL 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 NNMDSKGFIL DLDYNQDFDM 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 0.000 176.400 176.300 0.166 0.000 2.045 37 D CA 0.000 54.043 54.000 0.071 0.000 0.868 37 D CB 0.000 40.841 40.800 0.069 0.000 0.688 38 N N -1.731 117.090 118.700 0.202 0.000 2.081 38 N HA 0.077 4.817 4.740 -0.000 0.000 0.230 38 N C 0.472 176.094 175.510 0.187 0.000 1.351 38 N CA 0.458 53.663 53.050 0.258 0.000 0.840 38 N CB -0.112 38.428 38.487 0.088 0.000 1.189 38 N HN 0.347 nan 8.380 nan 0.000 0.503 39 T N 0.681 115.361 114.554 0.210 0.000 2.714 39 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 39 T C 1.490 176.302 174.700 0.186 0.000 1.036 39 T CA 2.089 64.281 62.100 0.153 0.000 1.148 39 T CB -0.531 68.416 68.868 0.132 0.000 0.856 39 T HN 0.582 nan 8.240 nan 0.000 0.462 40 W N 3.308 124.617 121.300 0.015 0.000 2.338 40 W HA -0.048 4.612 4.660 -0.000 0.000 0.304 40 W C 1.614 178.160 176.519 0.045 0.000 1.212 40 W CA 1.017 58.373 57.345 0.019 0.000 1.264 40 W CB -1.308 28.169 29.460 0.029 0.000 1.142 40 W HN 0.423 nan 8.180 nan 0.000 0.512 41 I N -0.319 119.861 120.570 -0.649 0.000 3.891 41 I HA 0.226 4.396 4.170 -0.000 0.000 0.331 41 I C 1.832 177.788 176.117 -0.268 0.000 1.406 41 I CA 0.087 61.050 61.300 -0.561 0.000 1.139 41 I CB -0.539 36.914 38.000 -0.912 0.000 1.056 41 I HN 0.069 nan 8.210 nan 0.000 0.399 42 Q N 2.006 121.716 119.800 -0.149 0.000 2.482 42 Q HA 0.089 4.429 4.340 -0.000 0.000 0.209 42 Q C 1.613 177.561 176.000 -0.086 0.000 0.961 42 Q CA 0.877 56.636 55.803 -0.073 0.000 0.945 42 Q CB 0.298 29.029 28.738 -0.012 0.000 1.012 42 Q HN 0.729 nan 8.270 nan 0.000 0.515 43 A N -0.591 122.136 122.820 -0.154 0.000 2.343 43 A HA 0.507 4.827 4.320 -0.000 0.000 0.223 43 A C 0.888 178.384 177.584 -0.148 0.000 1.214 43 A CA 0.333 52.137 52.037 -0.389 0.000 0.900 43 A CB 0.180 18.852 19.000 -0.548 0.000 0.942 43 A HN 0.391 nan 8.150 nan 0.000 0.507 44 A N 0.225 123.001 122.820 -0.073 0.000 2.325 44 A HA 0.550 4.870 4.320 -0.000 0.000 0.260 44 A C 0.926 178.504 177.584 -0.009 0.000 1.133 44 A CA 0.249 52.258 52.037 -0.047 0.000 0.801 44 A CB -0.214 18.730 19.000 -0.094 0.000 1.092 44 A HN 0.397 nan 8.150 nan 0.000 0.504 56 L N 0.525 121.889 121.223 0.234 0.000 1.989 56 L HA -0.146 4.194 4.340 -0.000 0.000 0.211 56 L C 2.347 179.437 176.870 0.367 0.000 1.071 56 L CA 2.938 57.928 54.840 0.250 0.000 0.749 56 L CB -1.332 40.852 42.059 0.207 0.000 0.890 56 L HN 0.583 nan 8.230 nan 0.000 0.431 57 Y N 0.445 121.043 120.300 0.497 0.000 2.030 57 Y HA -0.381 4.169 4.550 -0.000 0.000 0.272 57 Y C 2.615 178.542 175.900 0.045 0.000 1.185 57 Y CA 2.614 60.817 58.100 0.171 0.000 1.120 57 Y CB -0.423 37.906 38.460 -0.218 0.000 0.955 57 Y HN 0.384 nan 8.280 nan 0.000 0.495 58 Q N -0.553 119.303 119.800 0.093 0.000 2.135 58 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 58 Q C 2.306 178.284 176.000 -0.037 0.000 0.981 58 Q CA 1.397 57.200 55.803 0.001 0.000 0.856 58 Q CB -0.811 27.980 28.738 0.089 0.000 0.902 58 Q HN 0.472 nan 8.270 nan 0.000 0.425 59 L N 0.303 121.544 121.223 0.030 0.000 2.141 59 L HA -0.086 4.254 4.340 -0.000 0.000 0.209 59 L C 2.071 178.968 176.870 0.046 0.000 1.094 59 L CA 1.210 56.077 54.840 0.045 0.000 0.763 59 L CB -0.675 41.426 42.059 0.071 0.000 0.908 59 L HN 0.121 nan 8.230 nan 0.000 0.437 60 I N -1.424 119.160 120.570 0.022 0.000 2.141 60 I HA -0.263 3.907 4.170 -0.000 0.000 0.236 60 I C 2.627 178.688 176.117 -0.093 0.000 1.071 60 I CA 1.384 62.706 61.300 0.036 0.000 1.345 60 I CB -0.359 37.690 38.000 0.081 0.000 1.066 60 I HN 0.334 nan 8.210 nan 0.000 0.406 61 S N 0.033 115.543 115.700 -0.316 0.000 2.348 61 S HA -0.253 4.217 4.470 -0.000 0.000 0.221 61 S C 2.232 176.728 174.600 -0.173 0.000 1.033 61 S CA 1.816 59.817 58.200 -0.331 0.000 1.010 61 S CB -1.512 61.342 63.200 -0.577 0.000 0.891 61 S HN 0.583 nan 8.310 nan 0.000 0.442 62 T N 0.025 114.504 114.554 -0.126 0.000 2.946 62 T HA -0.083 4.267 4.350 -0.000 0.000 0.270 62 T C 1.273 175.960 174.700 -0.023 0.000 1.129 62 T CA 0.902 62.967 62.100 -0.059 0.000 1.103 62 T CB -0.570 68.281 68.868 -0.028 0.000 0.839 62 T HN 0.312 nan 8.240 nan 0.000 0.544 63 R N 0.485 120.987 120.500 0.004 0.000 2.696 63 R HA 0.492 4.832 4.340 -0.000 0.000 0.355 63 R C -0.494 175.843 176.300 0.061 0.000 1.138 63 R CA -0.180 55.965 56.100 0.074 0.000 1.059 63 R CB -0.140 30.269 30.300 0.183 0.000 1.380 63 R HN 0.502 nan 8.270 nan 0.000 0.578 64 I N 2.718 123.270 120.570 -0.030 0.000 2.517 64 I HA 0.242 4.412 4.170 -0.000 0.000 0.280 64 I C -2.232 173.791 176.117 -0.156 0.000 1.061 64 I CA -1.896 59.361 61.300 -0.073 0.000 1.091 64 I CB 2.617 40.561 38.000 -0.094 0.000 1.205 64 I HN -0.189 nan 8.210 nan 0.000 0.459 65 P HA 0.216 nan 4.420 nan 0.000 0.277 65 P C 0.593 177.698 177.300 -0.325 0.000 1.240 65 P CA -0.280 62.669 63.100 -0.252 0.000 0.798 65 P CB 1.396 32.943 31.700 -0.254 0.000 0.979 66 S N 0.786 116.391 115.700 -0.159 0.000 2.441 66 S HA -0.177 4.293 4.470 -0.000 0.000 0.242 66 S C 1.452 175.972 174.600 -0.133 0.000 1.018 66 S CA 1.505 59.629 58.200 -0.127 0.000 0.988 66 S CB -1.008 62.164 63.200 -0.047 0.000 0.778 66 S HN 0.683 nan 8.310 nan 0.000 0.498 67 F N 1.109 121.013 119.950 -0.075 0.000 2.325 67 F HA 0.265 4.792 4.527 -0.000 0.000 0.299 67 F C 2.051 177.670 175.800 -0.302 0.000 1.090 67 F CA 0.497 58.404 58.000 -0.155 0.000 1.392 67 F CB -0.817 38.159 39.000 -0.041 0.000 1.053 67 F HN 0.124 nan 8.300 nan 0.000 0.521 68 A N -0.518 121.839 122.820 -0.772 0.000 1.984 68 A HA 0.169 4.488 4.320 -0.000 0.000 0.214 68 A C 1.297 178.806 177.584 -0.124 0.000 1.173 68 A CA 0.818 52.641 52.037 -0.356 0.000 0.673 68 A CB -0.635 18.172 19.000 -0.322 0.000 0.830 68 A HN 0.323 nan 8.150 nan 0.000 0.453 69 S N -0.438 115.127 115.700 -0.225 0.000 2.718 69 S HA 0.507 4.977 4.470 -0.000 0.000 0.294 69 S C -2.184 172.298 174.600 -0.197 0.000 1.157 69 S CA -1.553 56.502 58.200 -0.241 0.000 1.121 69 S CB 1.206 64.167 63.200 -0.398 0.000 1.015 69 S HN 0.026 nan 8.310 nan 0.000 0.479 70 P HA -0.035 nan 4.420 nan 0.000 0.211 70 P C 0.979 178.233 177.300 -0.077 0.000 1.179 70 P CA 1.080 64.124 63.100 -0.093 0.000 0.910 70 P CB 0.160 31.825 31.700 -0.059 0.000 0.785 71 N N -1.379 117.288 118.700 -0.054 0.000 2.398 71 N HA 0.153 4.893 4.740 -0.000 0.000 0.188 71 N C 0.609 176.048 175.510 -0.118 0.000 1.122 71 N CA 0.851 53.897 53.050 -0.007 0.000 0.866 71 N CB -0.009 38.564 38.487 0.144 0.000 0.970 71 N HN 0.135 nan 8.380 nan 0.000 0.462 72 G N -0.063 108.599 108.800 -0.229 0.000 2.756 72 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.678 72 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.678 72 G C -0.675 173.873 174.900 -0.587 0.000 1.349 72 G CA -0.512 44.369 45.100 -0.364 0.000 0.847 72 G HN 0.242 nan 8.290 nan 0.000 0.548 73 L N 1.464 122.354 121.223 -0.555 0.000 2.540 73 L HA 0.283 4.623 4.340 -0.000 0.000 0.276 73 L C 0.263 176.756 176.870 -0.627 0.000 1.212 73 L CA -0.096 54.414 54.840 -0.551 0.000 0.893 73 L CB 0.070 41.876 42.059 -0.421 0.000 1.138 73 L HN 0.681 nan 8.230 nan 0.000 0.491 74 H N 5.198 124.147 119.070 -0.202 0.000 2.622 74 H HA 0.462 5.018 4.556 -0.000 0.000 0.363 74 H C -0.484 174.788 175.328 -0.094 0.000 1.151 74 H CA -0.832 55.138 56.048 -0.130 0.000 1.184 74 H CB 2.126 31.815 29.762 -0.121 0.000 1.643 74 H HN 0.455 nan 8.280 nan 0.000 0.531 75 M N 1.312 120.957 119.600 0.074 0.000 2.537 75 M HA 0.381 4.861 4.480 -0.000 0.000 0.324 75 M C 0.609 176.942 176.300 0.054 0.000 1.187 75 M CA -0.755 54.573 55.300 0.047 0.000 0.993 75 M CB 1.301 33.920 32.600 0.031 0.000 1.666 75 M HN 0.426 nan 8.290 nan 0.000 0.461 76 R N 0.544 121.074 120.500 0.049 0.000 2.738 76 R HA 0.254 4.594 4.340 -0.000 0.000 0.268 76 R C -0.190 176.168 176.300 0.097 0.000 1.062 76 R CA 0.028 56.173 56.100 0.075 0.000 1.158 76 R CB 0.696 31.058 30.300 0.105 0.000 1.046 76 R HN 0.572 nan 8.270 nan 0.000 0.493 77 E N 0.489 120.767 120.200 0.129 0.000 2.281 77 E HA 0.095 4.445 4.350 -0.000 0.000 0.262 77 E C -0.586 176.132 176.600 0.196 0.000 0.933 77 E CA -0.597 55.877 56.400 0.122 0.000 0.809 77 E CB 1.583 31.328 29.700 0.076 0.000 1.242 77 E HN 0.425 nan 8.360 nan 0.000 0.418 78 Q N -0.784 119.067 119.800 0.085 0.000 2.461 78 Q HA -0.262 4.078 4.340 -0.000 0.000 0.264 78 Q C 0.877 176.694 176.000 -0.306 0.000 1.085 78 Q CA 0.897 56.704 55.803 0.006 0.000 1.006 78 Q CB -2.164 26.655 28.738 0.136 0.000 1.437 78 Q HN 0.783 nan 8.270 nan 0.000 0.514 79 T N -1.743 112.675 114.554 -0.225 0.000 2.962 79 T HA 0.116 4.466 4.350 -0.000 0.000 0.270 79 T C 1.124 175.714 174.700 -0.183 0.000 1.088 79 T CA 1.286 63.207 62.100 -0.297 0.000 1.127 79 T CB -0.361 68.506 68.868 -0.002 0.000 0.883 79 T HN 0.577 nan 8.240 nan 0.000 0.493 80 I N -1.934 118.574 120.570 -0.104 0.000 2.865 80 I HA 0.498 4.668 4.170 -0.000 0.000 0.302 80 I C -1.167 174.927 176.117 -0.037 0.000 1.140 80 I CA -1.360 59.916 61.300 -0.041 0.000 1.021 80 I CB 2.002 40.006 38.000 0.007 0.000 1.233 80 I HN -0.207 nan 8.210 nan 0.000 0.427 81 D N 3.136 123.525 120.400 -0.019 0.000 2.401 81 D HA 0.032 4.672 4.640 -0.000 0.000 0.254 81 D C 1.235 177.535 176.300 -0.001 0.000 1.192 81 D CA 0.234 54.229 54.000 -0.009 0.000 0.885 81 D CB 1.489 42.288 40.800 -0.003 0.000 1.147 81 D HN 0.749 nan 8.370 nan 0.000 0.478 82 S N 3.890 119.591 115.700 0.002 0.000 2.400 82 S HA -0.176 4.294 4.470 -0.000 0.000 0.232 82 S C 1.379 175.982 174.600 0.006 0.000 1.025 82 S CA 0.656 58.859 58.200 0.005 0.000 0.993 82 S CB 0.035 63.239 63.200 0.007 0.000 0.808 82 S HN 0.528 nan 8.310 nan 0.000 0.478 83 N N 1.669 120.372 118.700 0.005 0.000 2.187 83 N HA -0.050 4.690 4.740 -0.000 0.000 0.190 83 N C 2.349 177.861 175.510 0.003 0.000 1.052 83 N CA 2.014 55.067 53.050 0.004 0.000 0.863 83 N CB -1.148 37.341 38.487 0.003 0.000 1.041 83 N HN 0.680 nan 8.380 nan 0.000 0.447 84 T N -1.483 113.072 114.554 0.002 0.000 2.635 84 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 84 T C 1.571 176.272 174.700 0.002 0.000 1.040 84 T CA 2.426 64.526 62.100 0.000 0.000 1.156 84 T CB -0.641 68.226 68.868 -0.002 0.000 0.863 84 T HN 0.503 nan 8.240 nan 0.000 0.430 85 G N 0.467 109.270 108.800 0.004 0.000 2.176 85 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.232 85 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.232 85 G C -0.064 174.844 174.900 0.013 0.000 0.986 85 G CA 0.121 45.228 45.100 0.011 0.000 0.643 85 G HN 0.786 nan 8.290 nan 0.000 0.522 86 Q N 0.276 120.078 119.800 0.004 0.000 2.364 86 Q HA 0.349 4.689 4.340 -0.000 0.000 0.267 86 Q C 0.688 176.695 176.000 0.012 0.000 0.999 86 Q CA -0.357 55.445 55.803 -0.001 0.000 0.886 86 Q CB 0.862 29.594 28.738 -0.011 0.000 1.243 86 Q HN 0.268 nan 8.270 nan 0.000 0.415 87 I N 2.563 123.149 120.570 0.027 0.000 2.683 87 I HA -0.103 4.067 4.170 -0.000 0.000 0.286 87 I C 0.539 176.680 176.117 0.040 0.000 1.175 87 I CA 0.315 61.656 61.300 0.068 0.000 1.429 87 I CB 0.295 38.386 38.000 0.152 0.000 1.371 87 I HN 0.592 nan 8.210 nan 0.000 0.569 88 Q N 6.695 126.508 119.800 0.023 0.000 2.300 88 Q HA 0.225 4.565 4.340 -0.000 0.000 0.262 88 Q C -0.480 175.586 176.000 0.111 0.000 1.109 88 Q CA 0.534 56.339 55.803 0.003 0.000 0.905 88 Q CB -0.040 28.588 28.738 -0.183 0.000 1.280 88 Q HN 0.477 nan 8.270 nan 0.000 0.426 89 I N 5.013 125.593 120.570 0.016 0.000 2.318 89 I HA 0.214 4.384 4.170 -0.000 0.000 0.285 89 I C -0.503 175.581 176.117 -0.055 0.000 1.127 89 I CA -0.531 60.659 61.300 -0.185 0.000 1.243 89 I CB -0.249 37.509 38.000 -0.403 0.000 1.498 89 I HN 0.628 nan 8.210 nan 0.000 0.535 90 D N 1.419 121.954 120.400 0.224 0.000 2.727 90 D HA 0.256 4.896 4.640 -0.000 0.000 0.264 90 D C 0.467 176.951 176.300 0.307 0.000 1.101 90 D CA -0.705 53.420 54.000 0.208 0.000 1.122 90 D CB 0.449 41.352 40.800 0.171 0.000 1.390 90 D HN -0.148 nan 8.370 nan 0.000 0.606 91 N N -0.558 118.197 118.700 0.091 0.000 2.216 91 N HA -0.061 4.679 4.740 -0.000 0.000 0.183 91 N C 1.133 176.670 175.510 0.046 0.000 1.017 91 N CA 0.854 53.876 53.050 -0.048 0.000 0.861 91 N CB -0.186 37.945 38.487 -0.593 0.000 0.986 91 N HN 0.436 nan 8.380 nan 0.000 0.428 92 E N -0.088 120.105 120.200 -0.012 0.000 2.118 92 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 92 E C 0.723 177.169 176.600 -0.257 0.000 0.992 92 E CA 1.286 57.592 56.400 -0.156 0.000 0.804 92 E CB -0.282 29.238 29.700 -0.299 0.000 0.741 92 E HN 0.609 nan 8.360 nan 0.000 0.458 93 H N -1.254 117.925 119.070 0.182 0.000 2.520 93 H HA 0.262 4.818 4.556 -0.000 0.000 0.284 93 H C 0.073 175.497 175.328 0.160 0.000 1.037 93 H CA -0.325 55.841 56.048 0.197 0.000 1.168 93 H CB 0.248 30.150 29.762 0.233 0.000 1.497 93 H HN -0.140 nan 8.280 nan 0.000 0.547 94 R N 1.498 122.107 120.500 0.183 0.000 2.389 94 R HA 0.339 4.679 4.340 -0.000 0.000 0.295 94 R C -1.010 175.210 176.300 -0.134 0.000 1.075 94 R CA -0.090 55.907 56.100 -0.171 0.000 1.005 94 R CB 0.331 30.665 30.300 0.055 0.000 0.987 94 R HN 0.200 nan 8.270 nan 0.000 0.452 95 L N 5.180 126.235 121.223 -0.281 0.000 2.333 95 L HA 0.603 4.943 4.340 -0.000 0.000 0.263 95 L C -0.938 175.839 176.870 -0.155 0.000 1.014 95 L CA -1.105 53.666 54.840 -0.116 0.000 0.820 95 L CB 2.031 44.086 42.059 -0.007 0.000 1.352 95 L HN 0.521 nan 8.230 nan 0.000 0.421 96 L N 1.304 122.465 121.223 -0.104 0.000 2.393 96 L HA 0.698 5.038 4.340 -0.000 0.000 0.260 96 L C -0.788 176.003 176.870 -0.132 0.000 1.002 96 L CA -0.672 54.074 54.840 -0.158 0.000 0.818 96 L CB 2.458 44.368 42.059 -0.249 0.000 1.369 96 L HN 0.517 nan 8.230 nan 0.000 0.412 97 R N 0.848 121.256 120.500 -0.152 0.000 2.514 97 R HA 0.386 4.726 4.340 -0.000 0.000 0.296 97 R C -2.132 174.169 176.300 0.001 0.000 1.012 97 R CA -0.439 55.593 56.100 -0.113 0.000 0.897 97 R CB 1.217 31.301 30.300 -0.360 0.000 1.184 97 R HN 0.544 nan 8.270 nan 0.000 0.440 98 W N 4.022 125.420 121.300 0.163 0.000 2.335 98 W HA 0.319 4.979 4.660 -0.000 0.000 0.306 98 W C 0.067 176.738 176.519 0.253 0.000 1.216 98 W CA 0.095 57.582 57.345 0.237 0.000 1.237 98 W CB 1.005 30.600 29.460 0.225 0.000 1.243 98 W HN 0.347 nan 8.180 nan 0.000 0.493 99 D N 1.611 122.360 120.400 0.582 0.000 2.756 99 D HA 0.289 4.929 4.640 -0.000 0.000 0.226 99 D C 0.450 177.096 176.300 0.578 0.000 1.186 99 D CA -0.632 53.673 54.000 0.508 0.000 0.845 99 D CB 1.860 42.940 40.800 0.466 0.000 1.610 99 D HN 0.371 nan 8.370 nan 0.000 0.465 100 R N 1.247 122.033 120.500 0.477 0.000 2.334 100 R HA 0.197 4.537 4.340 -0.000 0.000 0.216 100 R C 0.344 176.875 176.300 0.385 0.000 0.905 100 R CA -0.085 56.286 56.100 0.451 0.000 1.064 100 R CB 0.735 31.260 30.300 0.374 0.000 1.046 100 R HN 0.058 nan 8.270 nan 0.000 0.508 101 R N 2.044 122.718 120.500 0.290 0.000 2.357 101 R HA 0.224 4.564 4.340 -0.000 0.000 0.296 101 R C -2.308 173.851 176.300 -0.234 0.000 1.052 101 R CA -1.868 54.247 56.100 0.026 0.000 0.988 101 R CB 0.638 30.927 30.300 -0.018 0.000 1.025 101 R HN -0.065 nan 8.270 nan 0.000 0.469 102 P HA 0.092 nan 4.420 nan 0.000 0.274 102 P C -2.131 174.669 177.300 -0.833 0.000 1.246 102 P CA -1.610 60.970 63.100 -0.865 0.000 0.795 102 P CB 0.519 31.997 31.700 -0.370 0.000 1.006 103 P HA -0.189 nan 4.420 nan 0.000 0.218 103 P C 1.073 177.751 177.300 -1.036 0.000 1.148 103 P CA 1.449 63.695 63.100 -1.423 0.000 0.822 103 P CB -0.250 30.211 31.700 -2.066 0.000 0.784 104 N N -0.263 118.161 118.700 -0.459 0.000 2.258 104 N HA -0.163 4.577 4.740 -0.000 0.000 0.187 104 N C 1.532 177.013 175.510 -0.048 0.000 1.012 104 N CA 1.369 54.477 53.050 0.096 0.000 0.870 104 N CB -0.706 37.849 38.487 0.113 0.000 0.977 104 N HN 0.228 nan 8.380 nan 0.000 0.434 105 D N -0.327 119.917 120.400 -0.260 0.000 2.355 105 D HA 0.029 4.669 4.640 -0.000 0.000 0.233 105 D C 1.910 177.996 176.300 -0.357 0.000 0.997 105 D CA 0.231 54.090 54.000 -0.234 0.000 0.920 105 D CB -0.007 40.654 40.800 -0.232 0.000 1.063 105 D HN -0.112 nan 8.370 nan 0.000 0.465 106 I N 1.042 121.286 120.570 -0.544 0.000 2.127 106 I HA -0.228 3.942 4.170 -0.000 0.000 0.241 106 I C 2.301 178.074 176.117 -0.574 0.000 1.075 106 I CA 0.951 61.814 61.300 -0.729 0.000 1.334 106 I CB -1.466 35.870 38.000 -1.107 0.000 1.040 106 I HN 0.062 nan 8.210 nan 0.000 0.405 107 F N 0.210 119.630 119.950 -0.882 0.000 2.451 107 F HA -0.126 4.401 4.527 -0.000 0.000 0.299 107 F C 2.194 177.541 175.800 -0.754 0.000 1.101 107 F CA 0.547 57.931 58.000 -1.027 0.000 1.436 107 F CB -0.943 36.911 39.000 -1.911 0.000 1.074 107 F HN 0.078 nan 8.300 nan 0.000 0.553 108 L N 0.249 121.266 121.223 -0.342 0.000 2.185 108 L HA 0.075 4.415 4.340 -0.000 0.000 0.198 108 L C 1.817 178.649 176.870 -0.064 0.000 1.079 108 L CA 1.732 56.564 54.840 -0.014 0.000 0.780 108 L CB -0.878 41.255 42.059 0.124 0.000 0.955 108 L HN -0.103 nan 8.230 nan 0.000 0.462 109 N N 0.057 118.676 118.700 -0.135 0.000 2.392 109 N HA 0.183 4.923 4.740 -0.000 0.000 0.177 109 N C 1.025 176.429 175.510 -0.177 0.000 1.066 109 N CA 0.867 53.843 53.050 -0.124 0.000 0.895 109 N CB 0.390 38.812 38.487 -0.108 0.000 0.988 109 N HN 0.476 nan 8.380 nan 0.000 0.457 110 G N 1.265 109.880 108.800 -0.309 0.000 2.642 110 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.231 110 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.231 110 G C -1.049 173.539 174.900 -0.520 0.000 1.338 110 G CA -0.603 44.250 45.100 -0.412 0.000 0.883 110 G HN 0.141 nan 8.290 nan 0.000 0.570 111 F N 0.642 120.511 119.950 -0.134 0.000 2.334 111 F HA 0.630 5.157 4.527 -0.000 0.000 0.367 111 F C 0.944 176.692 175.800 -0.087 0.000 1.115 111 F CA -0.614 57.307 58.000 -0.133 0.000 1.116 111 F CB 1.028 39.941 39.000 -0.144 0.000 1.230 111 F HN 0.367 nan 8.300 nan 0.000 0.484 112 I N 5.623 126.243 120.570 0.084 0.000 2.336 112 I HA 0.340 4.510 4.170 -0.000 0.000 0.292 112 I C -2.062 174.077 176.117 0.037 0.000 0.991 112 I CA -2.153 59.167 61.300 0.033 0.000 1.227 112 I CB 1.175 39.174 38.000 -0.002 0.000 1.366 112 I HN 0.322 nan 8.210 nan 0.000 0.466 113 P HA 0.086 nan 4.420 nan 0.000 0.270 113 P C 0.308 177.600 177.300 -0.013 0.000 1.221 113 P CA -0.162 62.923 63.100 -0.025 0.000 0.788 113 P CB 0.562 32.203 31.700 -0.098 0.000 0.904 114 R N 0.038 120.534 120.500 -0.006 0.000 2.189 114 R HA 0.028 4.368 4.340 -0.000 0.000 0.223 114 R C 0.023 176.315 176.300 -0.013 0.000 1.092 114 R CA 0.687 56.792 56.100 0.009 0.000 0.989 114 R CB -0.138 30.180 30.300 0.029 0.000 0.876 114 R HN 0.258 nan 8.270 nan 0.000 0.457 115 V N 2.135 122.022 119.914 -0.046 0.000 2.334 115 V HA 0.114 4.234 4.120 -0.000 0.000 0.281 115 V C 0.483 176.536 176.094 -0.068 0.000 1.016 115 V CA -0.616 61.651 62.300 -0.056 0.000 0.832 115 V CB 1.347 33.123 31.823 -0.078 0.000 0.999 115 V HN 0.279 nan 8.190 nan 0.000 0.439 116 T N 1.521 116.046 114.554 -0.047 0.000 2.814 116 T HA 0.209 4.559 4.350 -0.000 0.000 0.284 116 T C 1.038 175.706 174.700 -0.053 0.000 0.998 116 T CA -0.383 61.687 62.100 -0.049 0.000 0.935 116 T CB 0.567 69.416 68.868 -0.033 0.000 1.167 116 T HN 0.463 nan 8.240 nan 0.000 0.545 117 N N -0.110 118.560 118.700 -0.049 0.000 2.381 117 N HA -0.038 4.702 4.740 -0.000 0.000 0.182 117 N C 1.858 177.348 175.510 -0.033 0.000 1.025 117 N CA 0.639 53.661 53.050 -0.046 0.000 0.888 117 N CB -0.213 38.250 38.487 -0.041 0.000 0.965 117 N HN 0.596 nan 8.380 nan 0.000 0.438 118 Q N -0.052 119.732 119.800 -0.027 0.000 2.472 118 Q HA 0.035 4.375 4.340 -0.000 0.000 0.208 118 Q C 0.112 176.102 176.000 -0.017 0.000 0.958 118 Q CA 0.625 56.416 55.803 -0.019 0.000 0.932 118 Q CB 0.043 28.772 28.738 -0.015 0.000 1.007 118 Q HN 0.564 nan 8.270 nan 0.000 0.508 119 N N -0.948 117.739 118.700 -0.022 0.000 2.167 119 N HA 0.042 4.782 4.740 -0.000 0.000 0.234 119 N C -0.316 175.180 175.510 -0.023 0.000 1.312 119 N CA -0.321 52.718 53.050 -0.018 0.000 0.861 119 N CB -0.159 38.319 38.487 -0.014 0.000 1.217 119 N HN 0.000 nan 8.380 nan 0.000 0.504 120 L N 0.963 122.167 121.223 -0.032 0.000 2.483 120 L HA 0.415 4.755 4.340 -0.000 0.000 0.276 120 L C 0.040 176.894 176.870 -0.027 0.000 1.213 120 L CA 0.581 55.397 54.840 -0.040 0.000 0.843 120 L CB 0.894 42.922 42.059 -0.052 0.000 1.107 120 L HN 0.175 nan 8.230 nan 0.000 0.487 121 S N 4.992 120.677 115.700 -0.026 0.000 2.383 121 S HA 0.442 4.912 4.470 -0.000 0.000 0.196 121 S C -1.943 172.648 174.600 -0.015 0.000 1.364 121 S CA -0.972 57.219 58.200 -0.015 0.000 1.212 121 S CB 0.742 63.937 63.200 -0.008 0.000 1.171 121 S HN 0.592 nan 8.310 nan 0.000 0.456 122 P HA -0.175 nan 4.420 nan 0.000 0.217 122 P C 1.527 178.830 177.300 0.005 0.000 1.158 122 P CA 1.147 64.240 63.100 -0.013 0.000 0.887 122 P CB 0.082 31.777 31.700 -0.007 0.000 0.792 123 V N -0.807 119.109 119.914 0.003 0.000 2.469 123 V HA -0.248 3.872 4.120 -0.000 0.000 0.251 123 V C 1.993 178.091 176.094 0.006 0.000 1.064 123 V CA 2.179 64.480 62.300 0.000 0.000 1.066 123 V CB -1.126 30.686 31.823 -0.018 0.000 0.667 123 V HN 0.194 nan 8.190 nan 0.000 0.461 124 E N -0.848 119.364 120.200 0.019 0.000 2.207 124 E HA -0.002 4.348 4.350 -0.000 0.000 0.197 124 E C 1.704 178.368 176.600 0.107 0.000 0.914 124 E CA 0.459 56.892 56.400 0.054 0.000 0.914 124 E CB -0.368 29.348 29.700 0.026 0.000 0.893 124 E HN 0.392 nan 8.360 nan 0.000 0.479 125 D N 0.618 121.043 120.400 0.041 0.000 2.411 125 D HA -0.105 4.535 4.640 -0.000 0.000 0.226 125 D C 1.020 177.284 176.300 -0.059 0.000 0.988 125 D CA 1.505 55.503 54.000 -0.004 0.000 0.938 125 D CB -0.270 40.497 40.800 -0.055 0.000 0.883 125 D HN 0.336 nan 8.370 nan 0.000 0.525 126 T N -3.884 110.699 114.554 0.048 0.000 3.200 126 T HA -0.003 4.347 4.350 -0.000 0.000 0.284 126 T C 0.320 175.261 174.700 0.402 0.000 1.009 126 T CA -0.552 61.602 62.100 0.089 0.000 0.907 126 T CB -0.467 68.428 68.868 0.045 0.000 1.120 126 T HN 0.210 nan 8.240 nan 0.000 0.534 127 H N 1.753 120.975 119.070 0.254 0.000 3.067 127 H HA 0.251 4.807 4.556 -0.000 0.000 0.265 127 H C 0.988 176.473 175.328 0.262 0.000 1.234 127 H CA -0.735 55.437 56.048 0.208 0.000 1.452 127 H CB 0.696 30.535 29.762 0.129 0.000 1.527 127 H HN 0.136 nan 8.280 nan 0.000 0.486 128 L N 5.142 126.386 121.223 0.034 0.000 1.961 128 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 128 L C 2.005 178.704 176.870 -0.285 0.000 1.072 128 L CA 1.571 56.237 54.840 -0.290 0.000 0.749 128 L CB -0.709 41.163 42.059 -0.312 0.000 0.889 128 L HN 0.673 nan 8.230 nan 0.000 0.432 129 L N -0.058 120.921 121.223 -0.405 0.000 2.051 129 L HA -0.307 4.033 4.340 -0.000 0.000 0.214 129 L C 2.514 179.174 176.870 -0.351 0.000 1.076 129 L CA 1.990 56.581 54.840 -0.416 0.000 0.758 129 L CB -0.849 40.990 42.059 -0.366 0.000 0.890 129 L HN 0.512 nan 8.230 nan 0.000 0.433 130 N N -0.996 117.407 118.700 -0.494 0.000 2.244 130 N HA -0.249 4.491 4.740 -0.000 0.000 0.183 130 N C 2.009 177.514 175.510 -0.008 0.000 1.016 130 N CA 1.175 54.166 53.050 -0.099 0.000 0.866 130 N CB 0.070 38.712 38.487 0.259 0.000 0.980 130 N HN 0.375 nan 8.380 nan 0.000 0.430 131 Y N 1.645 121.877 120.300 -0.114 0.000 2.184 131 Y HA -0.026 4.524 4.550 -0.000 0.000 0.290 131 Y C 2.170 177.996 175.900 -0.124 0.000 1.129 131 Y CA 1.209 59.262 58.100 -0.078 0.000 1.144 131 Y CB -0.532 37.928 38.460 0.000 0.000 0.995 131 Y HN -0.031 nan 8.280 nan 0.000 0.513 132 L N -0.022 121.025 121.223 -0.294 0.000 2.141 132 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 132 L C 2.713 179.514 176.870 -0.114 0.000 1.094 132 L CA 1.535 56.177 54.840 -0.329 0.000 0.763 132 L CB -0.462 41.410 42.059 -0.312 0.000 0.908 132 L HN 0.159 nan 8.230 nan 0.000 0.437 133 R N -0.584 119.864 120.500 -0.087 0.000 2.173 133 R HA -0.062 4.278 4.340 -0.000 0.000 0.208 133 R C 1.989 178.374 176.300 0.141 0.000 1.035 133 R CA 1.544 57.658 56.100 0.024 0.000 1.004 133 R CB 0.249 30.538 30.300 -0.018 0.000 0.917 133 R HN 0.430 nan 8.270 nan 0.000 0.462 134 T N -4.310 110.236 114.554 -0.014 0.000 2.986 134 T HA 0.088 4.438 4.350 -0.000 0.000 0.264 134 T C 0.362 174.737 174.700 -0.542 0.000 0.964 134 T CA 0.226 62.267 62.100 -0.097 0.000 0.895 134 T CB 0.231 69.073 68.868 -0.042 0.000 1.163 134 T HN 0.233 nan 8.240 nan 0.000 0.517 135 N N 1.542 119.787 118.700 -0.759 0.000 2.776 135 N HA -0.172 4.568 4.740 -0.000 0.000 0.250 135 N C -0.090 175.221 175.510 -0.331 0.000 1.112 135 N CA 0.786 53.299 53.050 -0.895 0.000 0.733 135 N CB -1.744 35.770 38.487 -1.621 0.000 1.097 135 N HN 0.890 nan 8.380 nan 0.000 0.558 136 S N -1.026 114.597 115.700 -0.129 0.000 2.579 136 S HA 0.466 4.936 4.470 -0.000 0.000 0.275 136 S C -2.258 172.403 174.600 0.102 0.000 1.345 136 S CA -1.014 57.187 58.200 0.002 0.000 1.031 136 S CB 0.982 64.213 63.200 0.050 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 -0.172 177.174 177.300 0.077 0.000 1.183 137 P CA 0.149 63.292 63.100 0.071 0.000 0.763 137 P CB 0.633 32.353 31.700 0.033 0.000 0.807 138 S N 2.048 117.766 115.700 0.030 0.000 2.843 138 S HA 0.453 4.923 4.470 -0.000 0.000 0.301 138 S C 0.608 175.057 174.600 -0.252 0.000 1.206 138 S CA -0.695 57.452 58.200 -0.088 0.000 0.875 138 S CB 0.349 63.544 63.200 -0.008 0.000 1.248 138 S HN 0.342 nan 8.310 nan 0.000 0.555 139 I N -1.404 118.844 120.570 -0.538 0.000 3.883 139 I HA 0.494 4.664 4.170 -0.000 0.000 0.326 139 I C -0.854 174.899 176.117 -0.607 0.000 1.283 139 I CA -0.409 60.570 61.300 -0.535 0.000 1.161 139 I CB -0.321 37.322 38.000 -0.595 0.000 1.012 139 I HN 0.248 nan 8.210 nan 0.000 0.421 140 F N 1.443 121.170 119.950 -0.371 0.000 2.379 140 F HA 0.596 5.123 4.527 -0.000 0.000 0.332 140 F C 0.217 175.818 175.800 -0.333 0.000 1.096 140 F CA -0.889 56.839 58.000 -0.454 0.000 1.105 140 F CB 1.297 39.752 39.000 -0.908 0.000 1.189 140 F HN -0.325 nan 8.300 nan 0.000 0.515 141 V N 1.886 121.851 119.914 0.085 0.000 2.577 141 V HA 0.371 4.491 4.120 -0.000 0.000 0.303 141 V C -0.459 175.738 176.094 0.171 0.000 1.042 141 V CA -0.741 61.619 62.300 0.099 0.000 0.872 141 V CB 1.861 33.727 31.823 0.072 0.000 0.998 141 V HN 0.817 nan 8.190 nan 0.000 0.423 142 S N 3.065 118.851 115.700 0.143 0.000 2.585 142 S HA 0.832 5.302 4.470 -0.000 0.000 0.277 142 S C 0.126 174.731 174.600 0.009 0.000 1.241 142 S CA -0.464 57.802 58.200 0.110 0.000 1.041 142 S CB 1.675 64.929 63.200 0.090 0.000 0.987 142 S HN 1.014 nan 8.310 nan 0.000 0.512 143 T N -1.093 113.483 114.554 0.037 0.000 2.843 143 T HA 0.686 5.036 4.350 -0.000 0.000 0.302 143 T C -0.760 173.930 174.700 -0.017 0.000 1.232 143 T CA -0.744 61.363 62.100 0.011 0.000 1.009 143 T CB 1.788 70.731 68.868 0.124 0.000 1.254 143 T HN 0.430 nan 8.240 nan 0.000 0.504 144 T N 0.433 114.981 114.554 -0.009 0.000 2.861 144 T HA 0.524 4.874 4.350 -0.000 0.000 0.287 144 T C -0.220 174.496 174.700 0.027 0.000 1.003 144 T CA -0.755 61.340 62.100 -0.008 0.000 0.977 144 T CB 0.994 69.885 68.868 0.037 0.000 0.996 144 T HN 0.707 nan 8.240 nan 0.000 0.448 145 R N 1.848 122.365 120.500 0.029 0.000 2.698 145 R HA 0.413 4.753 4.340 -0.000 0.000 0.266 145 R C 0.334 176.653 176.300 0.033 0.000 1.026 145 R CA -0.181 55.941 56.100 0.038 0.000 1.102 145 R CB 0.317 30.642 30.300 0.041 0.000 0.978 145 R HN 0.693 nan 8.270 nan 0.000 0.436 146 A N 3.468 126.299 122.820 0.020 0.000 2.354 146 A HA 0.290 4.610 4.320 -0.000 0.000 0.269 146 A C -0.120 177.387 177.584 -0.128 0.000 1.109 146 A CA -0.424 51.577 52.037 -0.060 0.000 0.800 146 A CB 0.541 19.528 19.000 -0.023 0.000 1.045 146 A HN 0.673 nan 8.150 nan 0.000 0.489 147 R N 0.648 120.974 120.500 -0.289 0.000 2.407 147 R HA 0.576 4.916 4.340 -0.000 0.000 0.303 147 R C -1.685 174.286 176.300 -0.549 0.000 0.981 147 R CA -0.178 55.773 56.100 -0.249 0.000 0.905 147 R CB 1.263 31.517 30.300 -0.077 0.000 1.099 147 R HN 0.739 nan 8.270 nan 0.000 0.459 148 Y N 0.690 121.020 120.300 0.050 0.000 2.553 148 Y HA 0.209 4.759 4.550 -0.000 0.000 0.347 148 Y C 0.283 176.208 175.900 0.041 0.000 1.019 148 Y CA -1.286 56.843 58.100 0.048 0.000 1.032 148 Y CB 1.393 39.880 38.460 0.047 0.000 1.284 148 Y HN 0.660 nan 8.280 nan 0.000 0.466 149 N N 0.016 118.834 118.700 0.196 0.000 2.366 149 N HA 0.041 4.781 4.740 -0.000 0.000 0.277 149 N C -0.093 175.486 175.510 0.115 0.000 1.275 149 N CA -0.555 52.567 53.050 0.121 0.000 0.964 149 N CB 0.162 38.704 38.487 0.091 0.000 1.167 149 N HN 0.621 nan 8.380 nan 0.000 0.568 150 N N -0.960 117.785 118.700 0.076 0.000 2.551 150 N HA 0.040 4.780 4.740 -0.000 0.000 0.199 150 N C 0.450 175.991 175.510 0.052 0.000 1.277 150 N CA 0.362 53.446 53.050 0.058 0.000 0.870 150 N CB -0.145 38.368 38.487 0.042 0.000 1.028 150 N HN 0.518 nan 8.380 nan 0.000 0.452 151 L N -1.616 119.646 121.223 0.066 0.000 2.817 151 L HA 0.354 4.694 4.340 -0.000 0.000 0.248 151 L C 0.959 177.863 176.870 0.056 0.000 1.133 151 L CA 0.206 55.079 54.840 0.055 0.000 0.935 151 L CB 0.321 42.414 42.059 0.057 0.000 1.266 151 L HN 0.335 nan 8.230 nan 0.000 0.535 152 G N 1.161 110.007 108.800 0.077 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 0.021 175.015 174.900 0.156 0.000 0.984 152 G CA -0.272 44.853 45.100 0.041 0.000 0.660 152 G HN 0.171 nan 8.290 nan 0.000 0.525 153 L N 0.854 122.208 121.223 0.220 0.000 2.292 153 L HA 0.518 4.858 4.340 -0.000 0.000 0.284 153 L C 0.827 177.895 176.870 0.329 0.000 1.065 153 L CA -0.784 54.204 54.840 0.246 0.000 0.806 153 L CB 1.415 43.559 42.059 0.141 0.000 1.175 153 L HN 0.362 nan 8.230 nan 0.000 0.431 154 E N 4.523 124.902 120.200 0.298 0.000 2.376 154 E HA 0.299 4.649 4.350 -0.000 0.000 0.266 154 E C -0.686 175.888 176.600 -0.042 0.000 1.009 154 E CA -0.303 56.066 56.400 -0.051 0.000 0.902 154 E CB 0.754 30.402 29.700 -0.087 0.000 0.972 154 E HN 0.502 nan 8.360 nan 0.000 0.439 155 I N 0.269 120.768 120.570 -0.118 0.000 3.067 155 I HA 0.464 4.634 4.170 -0.000 0.000 0.312 155 I C -0.251 175.844 176.117 -0.037 0.000 1.073 155 I CA -1.213 60.067 61.300 -0.034 0.000 1.016 155 I CB 1.803 39.800 38.000 -0.004 0.000 1.227 155 I HN 0.271 nan 8.210 nan 0.000 0.456 156 T N 4.122 118.683 114.554 0.010 0.000 2.905 156 T HA 0.175 4.525 4.350 -0.000 0.000 0.299 156 T C -2.188 172.541 174.700 0.049 0.000 1.024 156 T CA -0.131 61.992 62.100 0.039 0.000 1.151 156 T CB -0.240 68.648 68.868 0.032 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 -0.744 176.704 177.300 0.245 0.000 1.292 157 P CA -1.223 61.979 63.100 0.170 0.000 0.842 157 P CB 0.792 32.615 31.700 0.205 0.000 1.207 158 W N 1.423 122.784 121.300 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 0.067 0.000 1.383 158 W CA 1.354 58.729 57.345 0.051 0.000 1.283 158 W CB -0.083 29.402 29.460 0.042 0.000 1.253 158 W HN 0.168 nan 8.180 nan 0.000 0.563 159 T N 8.617 122.790 114.554 -0.636 0.000 2.861 159 T HA 0.318 4.668 4.350 -0.000 0.000 0.287 159 T C -2.511 171.362 174.700 -1.377 0.000 1.003 159 T CA -1.439 60.113 62.100 -0.913 0.000 0.977 159 T CB 1.671 70.173 68.868 -0.610 0.000 0.996 159 T HN 0.120 nan 8.240 nan 0.000 0.448 160 P HA 0.154 nan 4.420 nan 0.000 0.267 160 P C 0.376 177.278 177.300 -0.663 0.000 1.200 160 P CA -0.009 62.525 63.100 -0.943 0.000 0.772 160 P CB 0.453 31.808 31.700 -0.575 0.000 0.855 161 H N 0.029 118.845 119.070 -0.424 0.000 2.462 161 H HA -0.080 4.476 4.556 -0.000 0.000 0.292 161 H C 1.691 176.895 175.328 -0.207 0.000 1.049 161 H CA 1.308 57.178 56.048 -0.297 0.000 1.334 161 H CB 0.081 29.719 29.762 -0.207 0.000 1.404 161 H HN 0.433 nan 8.280 nan 0.000 0.544 162 S N 0.394 116.070 115.700 -0.040 0.000 2.603 162 S HA 0.132 4.602 4.470 -0.000 0.000 0.220 162 S C 2.196 176.742 174.600 -0.089 0.000 0.967 162 S CA 0.225 58.413 58.200 -0.020 0.000 0.920 162 S CB 0.125 63.362 63.200 0.061 0.000 0.773 162 S HN 0.442 nan 8.310 nan 0.000 0.529 163 A N 3.262 125.948 122.820 -0.224 0.000 1.971 163 A HA -0.249 4.071 4.320 -0.000 0.000 0.222 163 A C 1.829 179.309 177.584 -0.174 0.000 1.182 163 A CA 2.085 53.940 52.037 -0.303 0.000 0.649 163 A CB -1.151 17.490 19.000 -0.599 0.000 0.818 163 A HN 0.738 nan 8.150 nan 0.000 0.458 164 N N -0.033 118.592 118.700 -0.125 0.000 2.461 164 N HA 0.046 4.786 4.740 -0.000 0.000 0.188 164 N C -0.686 174.816 175.510 -0.014 0.000 1.134 164 N CA 0.237 53.252 53.050 -0.058 0.000 0.878 164 N CB -0.025 38.431 38.487 -0.052 0.000 0.972 164 N HN 0.637 nan 8.380 nan 0.000 0.456 165 N N 1.289 119.981 118.700 -0.013 0.000 2.417 165 N HA 0.284 5.024 4.740 -0.000 0.000 0.274 165 N C -0.622 174.899 175.510 0.018 0.000 0.987 165 N CA -0.748 52.305 53.050 0.005 0.000 0.912 165 N CB 0.875 39.363 38.487 0.001 0.000 1.177 165 N HN 0.009 nan 8.380 nan 0.000 0.490 166 N N 0.426 119.135 118.700 0.015 0.000 2.615 166 N HA -0.265 4.475 4.740 -0.000 0.000 0.167 166 N C -0.668 174.830 175.510 -0.019 0.000 0.858 166 N CA 0.669 53.714 53.050 -0.008 0.000 0.890 166 N CB -0.358 38.130 38.487 0.002 0.000 0.837 166 N HN 0.388 nan 8.380 nan 0.000 0.671 167 I N 1.383 121.914 120.570 -0.065 0.000 2.312 167 I HA 0.430 4.600 4.170 -0.000 0.000 0.291 167 I C 0.427 176.553 176.117 0.016 0.000 1.031 167 I CA -0.022 61.222 61.300 -0.094 0.000 1.293 167 I CB 0.507 38.401 38.000 -0.177 0.000 1.403 167 I HN 0.327 nan 8.210 nan 0.000 0.484 168 I N 6.122 126.712 120.570 0.033 0.000 2.769 168 I HA 0.457 4.627 4.170 -0.000 0.000 0.298 168 I C -1.444 174.743 176.117 0.116 0.000 1.128 168 I CA -0.607 60.804 61.300 0.185 0.000 1.031 168 I CB 2.215 40.375 38.000 0.267 0.000 1.235 168 I HN 0.337 nan 8.210 nan 0.000 0.423 169 Y N 4.602 125.112 120.300 0.349 0.000 2.468 169 Y HA 0.536 5.086 4.550 -0.000 0.000 0.342 169 Y C -0.109 175.858 175.900 0.112 0.000 1.021 169 Y CA -0.673 57.523 58.100 0.161 0.000 1.079 169 Y CB 1.634 39.991 38.460 -0.172 0.000 1.226 169 Y HN 0.372 nan 8.280 nan 0.000 0.460 170 R N 3.025 123.545 120.500 0.033 0.000 2.396 170 R HA 0.338 4.678 4.340 -0.000 0.000 0.292 170 R C -1.718 174.374 176.300 -0.347 0.000 1.240 170 R CA -0.475 55.405 56.100 -0.367 0.000 1.270 170 R CB 0.012 30.026 30.300 -0.477 0.000 1.108 170 R HN 0.689 nan 8.270 nan 0.000 0.573 171 Y N 1.265 121.499 120.300 -0.110 0.000 2.346 171 Y HA 0.056 4.606 4.550 -0.000 0.000 0.330 171 Y C 0.673 176.507 175.900 -0.110 0.000 1.178 171 Y CA 0.116 58.209 58.100 -0.010 0.000 1.331 171 Y CB 0.805 39.397 38.460 0.220 0.000 1.253 171 Y HN 0.444 nan 8.280 nan 0.000 0.529 172 E N 3.799 124.039 120.200 0.068 0.000 2.151 172 E HA 0.549 4.899 4.350 -0.000 0.000 0.275 172 E C -1.567 175.020 176.600 -0.022 0.000 0.936 172 E CA -0.457 55.900 56.400 -0.073 0.000 0.777 172 E CB 0.677 30.321 29.700 -0.094 0.000 1.108 172 E HN 0.598 nan 8.360 nan 0.000 0.401 173 I N 4.003 124.479 120.570 -0.157 0.000 2.608 173 I HA 0.400 4.569 4.170 -0.000 0.000 0.295 173 I C -1.167 174.766 176.117 -0.306 0.000 1.049 173 I CA -0.725 60.541 61.300 -0.057 0.000 1.063 173 I CB 1.611 39.609 38.000 -0.004 0.000 1.248 173 I HN 0.487 nan 8.210 nan 0.000 0.424 174 F N 4.427 124.548 119.950 0.285 0.000 2.659 174 F HA 0.765 5.292 4.527 -0.000 0.000 0.342 174 F C 0.045 176.038 175.800 0.321 0.000 1.168 174 F CA -0.382 57.808 58.000 0.317 0.000 1.003 174 F CB 1.759 41.015 39.000 0.427 0.000 1.267 174 F HN 0.463 nan 8.300 nan 0.000 0.463 175 A N 3.980 126.948 122.820 0.247 0.000 2.566 175 A HA 0.957 5.277 4.320 -0.000 0.000 0.292 175 A C -3.043 174.537 177.584 -0.006 0.000 1.112 175 A CA -1.799 50.167 52.037 -0.120 0.000 0.707 175 A CB 2.164 20.809 19.000 -0.592 0.000 1.302 175 A HN 0.267 nan 8.150 nan 0.000 0.409 176 P HA 0.483 nan 4.420 nan 0.000 0.284 176 P C 0.735 178.113 177.300 0.131 0.000 1.253 176 P CA 1.418 64.526 63.100 0.013 0.000 0.800 176 P CB 1.208 32.893 31.700 -0.026 0.000 0.961 177 G N 1.620 110.505 108.800 0.142 0.000 2.539 177 G HA2 0.256 4.216 3.960 -0.000 0.000 0.256 177 G HA3 0.256 4.216 3.960 -0.000 0.000 0.256 177 G C 0.026 174.938 174.900 0.021 0.000 1.233 177 G CA 0.441 45.626 45.100 0.141 0.000 0.936 177 G HN 1.287 nan 8.290 nan 0.000 0.571 178 G N -2.129 106.567 108.800 -0.173 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 -0.504 174.227 174.900 -0.283 0.000 1.179 178 G CA 0.009 44.652 45.100 -0.762 0.000 0.765 178 G HN 1.573 nan 8.290 nan 0.000 0.649 179 I N 1.248 121.668 120.570 -0.250 0.000 2.395 179 I HA 0.236 4.406 4.170 -0.000 0.000 0.289 179 I C 0.228 176.288 176.117 -0.095 0.000 1.023 179 I CA -0.442 60.807 61.300 -0.085 0.000 1.350 179 I CB 1.492 39.472 38.000 -0.034 0.000 1.409 179 I HN 0.479 nan 8.210 nan 0.000 0.507 180 D N 7.281 127.656 120.400 -0.041 0.000 2.453 180 D HA 0.100 4.740 4.640 -0.000 0.000 0.223 180 D C 1.155 177.452 176.300 -0.005 0.000 1.183 180 D CA -0.171 53.817 54.000 -0.021 0.000 0.933 180 D CB 0.689 41.491 40.800 0.003 0.000 1.038 180 D HN 0.301 nan 8.370 nan 0.000 0.513 181 I N 3.538 124.119 120.570 0.019 0.000 2.163 181 I HA -0.279 3.891 4.170 -0.000 0.000 0.243 181 I C 2.098 178.294 176.117 0.132 0.000 1.085 181 I CA 0.975 62.351 61.300 0.127 0.000 1.347 181 I CB -1.217 36.842 38.000 0.099 0.000 1.044 181 I HN 0.453 nan 8.210 nan 0.000 0.408 182 N N 1.565 120.297 118.700 0.052 0.000 2.104 182 N HA -0.167 4.573 4.740 -0.000 0.000 0.190 182 N C 1.687 177.206 175.510 0.015 0.000 1.024 182 N CA 2.046 55.117 53.050 0.035 0.000 0.853 182 N CB -0.104 38.386 38.487 0.006 0.000 1.008 182 N HN 0.317 nan 8.380 nan 0.000 0.424 183 A N -1.163 121.654 122.820 -0.005 0.000 2.072 183 A HA 0.132 4.452 4.320 -0.000 0.000 0.216 183 A C 2.159 179.785 177.584 0.070 0.000 1.156 183 A CA 1.103 53.132 52.037 -0.014 0.000 0.701 183 A CB -0.257 18.696 19.000 -0.078 0.000 0.816 183 A HN 0.363 nan 8.150 nan 0.000 0.458 184 S N -0.997 114.640 115.700 -0.104 0.000 2.439 184 S HA 0.312 4.782 4.470 -0.000 0.000 0.224 184 S C 0.037 174.193 174.600 -0.740 0.000 1.029 184 S CA 0.283 58.194 58.200 -0.481 0.000 0.946 184 S CB -0.124 62.619 63.200 -0.761 0.000 0.797 184 S HN 0.443 nan 8.310 nan 0.000 0.504 185 F N 0.492 120.403 119.950 -0.065 0.000 2.611 185 F HA 0.561 5.088 4.527 -0.000 0.000 0.324 185 F C 0.358 176.112 175.800 -0.076 0.000 1.061 185 F CA -1.223 56.720 58.000 -0.094 0.000 0.954 185 F CB 1.161 40.098 39.000 -0.106 0.000 1.301 185 F HN -0.223 nan 8.300 nan 0.000 0.482 186 S N 0.730 116.511 115.700 0.135 0.000 2.545 186 S HA 0.218 4.687 4.470 -0.000 0.000 0.275 186 S C 1.328 175.940 174.600 0.019 0.000 1.299 186 S CA -0.474 57.766 58.200 0.067 0.000 1.048 186 S CB 0.739 63.992 63.200 0.088 0.000 0.938 186 S HN 0.749 nan 8.310 nan 0.000 0.496 187 R N 3.718 124.205 120.500 -0.022 0.000 2.117 187 R HA -0.174 4.166 4.340 -0.000 0.000 0.243 187 R C 1.451 177.593 176.300 -0.263 0.000 1.143 187 R CA 2.551 58.589 56.100 -0.103 0.000 0.968 187 R CB -0.346 29.917 30.300 -0.062 0.000 0.863 187 R HN 0.803 nan 8.270 nan 0.000 0.444 188 N N -1.010 117.573 118.700 -0.194 0.000 2.083 188 N HA -0.082 4.658 4.740 -0.000 0.000 0.190 188 N C 0.010 175.153 175.510 -0.613 0.000 1.047 188 N CA 1.065 53.914 53.050 -0.335 0.000 0.845 188 N CB -0.299 38.093 38.487 -0.159 0.000 1.025 188 N HN 0.238 nan 8.380 nan 0.000 0.428 189 H N 1.056 119.960 119.070 -0.278 0.000 2.771 189 H HA 0.085 4.641 4.556 -0.000 0.000 0.364 189 H C 0.431 175.684 175.328 -0.124 0.000 1.133 189 H CA -0.678 55.330 56.048 -0.066 0.000 1.423 189 H CB 0.104 29.955 29.762 0.147 0.000 1.425 189 H HN 0.330 nan 8.280 nan 0.000 0.606 190 N N 2.511 121.514 118.700 0.505 0.000 2.237 190 N HA -0.041 4.698 4.740 -0.000 0.000 0.222 190 N C -2.236 173.361 175.510 0.145 0.000 1.311 190 N CA -1.274 52.132 53.050 0.594 0.000 0.880 190 N CB -0.112 38.612 38.487 0.397 0.000 1.106 190 N HN 0.322 nan 8.380 nan 0.000 0.435 191 P HA 0.268 nan 4.420 nan 0.000 0.244 191 P C -0.804 176.650 177.300 0.257 0.000 1.632 191 P CA -0.372 62.795 63.100 0.112 0.000 0.944 191 P CB -0.710 30.947 31.700 -0.072 0.000 1.569 192 F N -1.334 118.539 119.950 -0.129 0.000 2.457 192 F HA -0.193 4.334 4.527 -0.000 0.000 0.290 192 F C -1.610 174.098 175.800 -0.153 0.000 1.058 192 F CA -1.071 56.864 58.000 -0.107 0.000 1.051 192 F CB -1.458 37.490 39.000 -0.087 0.000 1.331 192 F HN 0.154 nan 8.300 nan 0.000 0.814 193 P HA 0.075 nan 4.420 nan 0.000 0.279 193 P C 0.695 177.933 177.300 -0.103 0.000 1.276 193 P CA -0.432 62.592 63.100 -0.127 0.000 0.801 193 P CB 0.648 32.243 31.700 -0.176 0.000 1.127 194 N N 0.087 118.674 118.700 -0.189 0.000 2.272 194 N HA -0.232 4.508 4.740 -0.000 0.000 0.185 194 N C 0.879 176.328 175.510 -0.103 0.000 1.014 194 N CA 1.417 54.319 53.050 -0.247 0.000 0.870 194 N CB -0.117 38.041 38.487 -0.549 0.000 0.975 194 N HN 0.295 nan 8.380 nan 0.000 0.433 195 Q N -0.654 119.104 119.800 -0.070 0.000 2.858 195 Q HA -0.223 4.117 4.340 -0.000 0.000 0.191 195 Q C 0.183 176.172 176.000 -0.020 0.000 2.796 195 Q CA 2.289 58.080 55.803 -0.019 0.000 0.359 195 Q CB -1.719 27.019 28.738 0.000 0.000 0.330 195 Q HN 0.358 nan 8.270 nan 0.000 0.511 196 D N 0.729 121.112 120.400 -0.030 0.000 2.336 196 D HA 0.083 4.723 4.640 -0.000 0.000 0.229 196 D C -0.021 176.242 176.300 -0.060 0.000 1.061 196 D CA 0.362 54.352 54.000 -0.017 0.000 0.875 196 D CB -0.016 40.804 40.800 0.033 0.000 0.904 196 D HN 0.423 nan 8.370 nan 0.000 0.525 197 E N 0.513 120.651 120.200 -0.104 0.000 2.343 197 E HA 0.214 4.564 4.350 -0.000 0.000 0.269 197 E C -0.665 175.898 176.600 -0.061 0.000 1.047 197 E CA -0.441 55.889 56.400 -0.116 0.000 0.874 197 E CB 0.693 30.291 29.700 -0.170 0.000 1.033 197 E HN -0.140 nan 8.360 nan 0.000 0.409 198 I N 3.808 124.348 120.570 -0.048 0.000 2.439 198 I HA 0.177 4.347 4.170 -0.000 0.000 0.285 198 I C -0.477 175.563 176.117 -0.128 0.000 1.021 198 I CA -0.537 60.704 61.300 -0.099 0.000 1.091 198 I CB 1.281 39.249 38.000 -0.054 0.000 1.242 198 I HN 0.464 nan 8.210 nan 0.000 0.439 199 T N 6.526 120.963 114.554 -0.194 0.000 2.837 199 T HA 0.574 4.924 4.350 -0.000 0.000 0.285 199 T C -0.423 174.127 174.700 -0.250 0.000 0.984 199 T CA -0.181 61.863 62.100 -0.095 0.000 1.049 199 T CB 0.741 69.581 68.868 -0.048 0.000 0.947 199 T HN 0.112 nan 8.240 nan 0.000 0.472 200 F N 3.865 123.865 119.950 0.082 0.000 2.382 200 F HA 0.368 4.895 4.527 -0.000 0.000 0.361 200 F C -2.276 173.562 175.800 0.064 0.000 1.109 200 F CA -2.650 55.385 58.000 0.057 0.000 1.031 200 F CB 1.465 40.462 39.000 -0.005 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 0.741 177.986 177.300 -0.091 0.000 1.226 201 P CA 0.589 63.694 63.100 0.008 0.000 0.765 201 P CB 0.989 32.686 31.700 -0.005 0.000 0.835 202 G N 2.400 111.108 108.800 -0.153 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 0.583 175.455 174.900 -0.046 0.000 0.979 202 G CA 0.234 45.263 45.100 -0.118 0.000 0.641 202 G HN 0.981 nan 8.290 nan 0.000 0.530 203 G N -1.003 107.803 108.800 0.010 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 -0.297 174.606 174.900 0.005 0.000 1.338 203 G CA 0.119 45.246 45.100 0.045 0.000 0.883 203 G HN 1.438 nan 8.290 nan 0.000 0.570 204 I N 0.211 120.785 120.570 0.006 0.000 2.686 204 I HA 0.487 4.657 4.170 -0.000 0.000 0.295 204 I C 0.562 176.721 176.117 0.071 0.000 1.114 204 I CA -0.866 60.401 61.300 -0.055 0.000 1.038 204 I CB 2.178 40.098 38.000 -0.134 0.000 1.238 204 I HN 0.573 nan 8.210 nan 0.000 0.420 205 R N 4.814 125.445 120.500 0.218 0.000 2.490 205 R HA 0.267 4.607 4.340 -0.000 0.000 0.278 205 R C -1.695 174.674 176.300 0.115 0.000 1.069 205 R CA -1.477 54.729 56.100 0.177 0.000 1.080 205 R CB 0.418 30.845 30.300 0.211 0.000 1.030 205 R HN 0.301 nan 8.270 nan 0.000 0.491 206 P HA -0.257 nan 4.420 nan 0.000 0.216 206 P C 0.633 177.873 177.300 -0.100 0.000 1.150 206 P CA 1.434 64.467 63.100 -0.111 0.000 0.843 206 P CB -0.006 31.614 31.700 -0.134 0.000 0.787 207 E N -1.115 118.959 120.200 -0.209 0.000 2.396 207 E HA -0.172 4.178 4.350 -0.000 0.000 0.200 207 E C 0.740 177.087 176.600 -0.422 0.000 1.023 207 E CA 0.894 57.069 56.400 -0.376 0.000 0.857 207 E CB -1.000 28.347 29.700 -0.588 0.000 0.775 207 E HN 0.264 nan 8.360 nan 0.000 0.525 208 F N 0.818 120.810 119.950 0.070 0.000 2.695 208 F HA 0.342 4.869 4.527 -0.000 0.000 0.303 208 F C 0.688 176.721 175.800 0.388 0.000 1.091 208 F CA -0.336 57.792 58.000 0.213 0.000 1.300 208 F CB 0.475 39.518 39.000 0.071 0.000 1.071 208 F HN -0.110 nan 8.300 nan 0.000 0.578 209 I N 0.726 121.522 120.570 0.377 0.000 2.291 209 I HA 0.229 4.399 4.170 -0.000 0.000 0.290 209 I C 1.426 177.584 176.117 0.067 0.000 1.050 209 I CA -0.211 61.235 61.300 0.244 0.000 1.245 209 I CB 1.296 39.401 38.000 0.175 0.000 1.405 209 I HN 0.029 nan 8.210 nan 0.000 0.478 210 R N 4.124 124.513 120.500 -0.184 0.000 2.062 210 R HA -0.025 4.315 4.340 -0.000 0.000 0.229 210 R C 0.654 176.772 176.300 -0.303 0.000 1.128 210 R CA 1.352 57.036 56.100 -0.693 0.000 0.960 210 R CB 0.341 29.986 30.300 -1.092 0.000 0.855 210 R HN 0.812 nan 8.270 nan 0.000 0.432 211 S N -2.525 113.164 115.700 -0.017 0.000 2.727 211 S HA 0.456 4.926 4.470 -0.000 0.000 0.278 211 S C -0.840 173.923 174.600 0.272 0.000 1.186 211 S CA -0.676 57.644 58.200 0.199 0.000 0.836 211 S CB 2.091 65.362 63.200 0.118 0.000 1.186 211 S HN 0.047 nan 8.310 nan 0.000 0.499 212 T N 0.339 115.036 114.554 0.238 0.000 2.957 212 T HA 0.532 4.882 4.350 -0.000 0.000 0.336 212 T C -2.362 172.479 174.700 0.236 0.000 1.462 212 T CA -0.450 61.621 62.100 -0.048 0.000 1.073 212 T CB 0.806 69.258 68.868 -0.692 0.000 1.319 212 T HN 0.521 nan 8.240 nan 0.000 0.485 213 Y N 2.292 122.557 120.300 -0.058 0.000 2.320 213 Y HA 0.477 5.027 4.550 -0.000 0.000 0.334 213 Y C 0.654 176.483 175.900 -0.119 0.000 1.055 213 Y CA -1.626 56.397 58.100 -0.128 0.000 1.143 213 Y CB 1.229 39.520 38.460 -0.283 0.000 1.193 213 Y HN 0.659 nan 8.280 nan 0.000 0.477 214 E N 3.731 123.948 120.200 0.028 0.000 2.081 214 E HA 0.284 4.634 4.350 -0.000 0.000 0.281 214 E C -1.713 174.765 176.600 -0.203 0.000 0.986 214 E CA -0.346 55.990 56.400 -0.107 0.000 0.796 214 E CB 0.456 30.274 29.700 0.197 0.000 1.085 214 E HN 0.515 nan 8.360 nan 0.000 0.398 215 Y N 2.461 122.742 120.300 -0.031 0.000 2.361 215 Y HA 0.301 4.851 4.550 -0.000 0.000 0.332 215 Y C -0.021 176.034 175.900 0.258 0.000 1.101 215 Y CA -0.471 57.691 58.100 0.104 0.000 1.137 215 Y CB 1.539 40.083 38.460 0.139 0.000 1.207 215 Y HN 0.497 nan 8.280 nan 0.000 0.463 216 H N 2.484 121.638 119.070 0.140 0.000 2.970 216 H HA 0.208 4.764 4.556 -0.000 0.000 0.315 216 H C -0.623 174.762 175.328 0.095 0.000 0.992 216 H CA -1.055 55.042 56.048 0.083 0.000 1.363 216 H CB 0.763 30.555 29.762 0.049 0.000 1.532 216 H HN 0.806 nan 8.280 nan 0.000 0.514 217 N N 2.186 120.981 118.700 0.158 0.000 2.738 217 N HA -0.229 4.511 4.740 -0.000 0.000 0.249 217 N C 1.063 176.640 175.510 0.112 0.000 1.047 217 N CA 0.754 53.865 53.050 0.102 0.000 0.707 217 N CB -0.700 37.836 38.487 0.081 0.000 0.937 217 N HN 1.099 nan 8.380 nan 0.000 0.545 218 G N -1.106 107.778 108.800 0.140 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 -0.218 174.843 174.900 0.268 0.000 0.976 218 G CA 0.609 45.784 45.100 0.125 0.000 0.655 218 G HN 0.556 nan 8.290 nan 0.000 0.533 219 E N -0.297 120.089 120.200 0.309 0.000 2.176 219 E HA 0.546 4.896 4.350 -0.000 0.000 0.267 219 E C 0.545 177.230 176.600 0.141 0.000 0.893 219 E CA -0.955 55.582 56.400 0.228 0.000 0.761 219 E CB 1.431 31.197 29.700 0.110 0.000 1.133 219 E HN 0.336 nan 8.360 nan 0.000 0.409 220 I N 3.237 123.785 120.570 -0.036 0.000 2.683 220 I HA -0.104 4.066 4.170 -0.000 0.000 0.286 220 I C 0.811 176.763 176.117 -0.273 0.000 1.175 220 I CA 0.305 61.368 61.300 -0.394 0.000 1.429 220 I CB 0.556 38.267 38.000 -0.481 0.000 1.371 220 I HN 0.483 nan 8.210 nan 0.000 0.569 221 V N 5.767 125.486 119.914 -0.325 0.000 3.359 221 V HA 0.223 4.343 4.120 -0.000 0.000 0.245 221 V C 0.544 176.467 176.094 -0.284 0.000 1.247 221 V CA 0.410 62.520 62.300 -0.316 0.000 1.145 221 V CB 0.368 31.867 31.823 -0.540 0.000 0.906 221 V HN 0.791 nan 8.190 nan 0.000 0.464 222 R N -0.623 119.709 120.500 -0.280 0.000 2.692 222 R HA 0.560 4.900 4.340 -0.000 0.000 0.269 222 R C -2.144 173.988 176.300 -0.280 0.000 1.030 222 R CA -0.609 55.302 56.100 -0.315 0.000 0.882 222 R CB 2.083 32.148 30.300 -0.391 0.000 1.250 222 R HN 0.131 nan 8.270 nan 0.000 0.465 223 I N 2.571 122.953 120.570 -0.313 0.000 2.439 223 I HA 0.328 4.498 4.170 -0.000 0.000 0.283 223 I C -1.113 174.950 176.117 -0.091 0.000 1.023 223 I CA -0.573 60.665 61.300 -0.103 0.000 1.100 223 I CB 1.319 39.262 38.000 -0.096 0.000 1.238 223 I HN 0.492 nan 8.210 nan 0.000 0.445 224 W N 6.980 128.355 121.300 0.125 0.000 2.381 224 W HA 0.551 5.211 4.660 -0.000 0.000 0.329 224 W C -0.188 176.457 176.519 0.210 0.000 1.157 224 W CA -0.412 57.047 57.345 0.190 0.000 1.240 224 W CB 1.014 30.586 29.460 0.187 0.000 1.199 224 W HN 0.094 nan 8.180 nan 0.000 0.579 225 I N 3.022 123.786 120.570 0.323 0.000 2.509 225 I HA 0.132 4.302 4.170 -0.000 0.000 0.293 225 I C -0.508 175.403 176.117 -0.343 0.000 1.020 225 I CA -1.050 60.175 61.300 -0.124 0.000 1.088 225 I CB 1.626 39.335 38.000 -0.485 0.000 1.267 225 I HN 0.373 nan 8.210 nan 0.000 0.430 226 N N 8.698 127.055 118.700 -0.572 0.000 2.500 226 N HA 0.274 5.014 4.740 -0.000 0.000 0.236 226 N C -1.607 173.714 175.510 -0.315 0.000 1.022 226 N CA -2.206 50.429 53.050 -0.692 0.000 0.935 226 N CB 1.257 39.091 38.487 -1.088 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 0.056 177.392 177.300 0.059 0.000 1.148 227 P CA 1.207 64.305 63.100 -0.004 0.000 0.822 227 P CB 0.342 32.149 31.700 0.179 0.000 0.784 228 N N -0.820 117.901 118.700 0.036 0.000 2.449 228 N HA -0.020 4.720 4.740 -0.000 0.000 0.191 228 N C 0.433 175.924 175.510 -0.031 0.000 1.161 228 N CA -0.101 52.956 53.050 0.013 0.000 0.863 228 N CB -0.579 37.927 38.487 0.032 0.000 0.980 228 N HN 0.167 nan 8.380 nan 0.000 0.458 229 F N 1.768 121.619 119.950 -0.165 0.000 2.607 229 F HA -0.074 4.453 4.527 -0.000 0.000 0.374 229 F C 1.754 177.470 175.800 -0.139 0.000 1.104 229 F CA -0.654 57.247 58.000 -0.165 0.000 1.296 229 F CB 0.579 39.500 39.000 -0.131 0.000 1.085 229 F HN -0.132 nan 8.300 nan 0.000 0.584 230 I N 3.402 123.336 120.570 -1.060 0.000 2.181 230 I HA -0.325 3.845 4.170 -0.000 0.000 0.247 230 I C 0.806 176.552 176.117 -0.618 0.000 1.081 230 I CA 1.757 62.547 61.300 -0.850 0.000 1.340 230 I CB -0.608 36.854 38.000 -0.897 0.000 1.036 230 I HN 0.663 nan 8.210 nan 0.000 0.417 231 N N -0.296 117.955 118.700 -0.749 0.000 2.841 231 N HA 0.269 5.009 4.740 -0.000 0.000 0.257 231 N C -2.074 173.474 175.510 0.064 0.000 1.396 231 N CA -2.214 50.698 53.050 -0.229 0.000 0.823 231 N CB 0.771 39.165 38.487 -0.154 0.000 1.162 231 N HN -0.002 nan 8.380 nan 0.000 0.503 232 P HA -0.153 nan 4.420 nan 0.000 0.220 232 P C 1.363 178.743 177.300 0.133 0.000 1.144 232 P CA 0.939 64.129 63.100 0.149 0.000 0.800 232 P CB 0.226 31.984 31.700 0.096 0.000 0.772 233 S N -0.321 115.429 115.700 0.083 0.000 2.419 233 S HA -0.166 4.304 4.470 -0.000 0.000 0.235 233 S C 1.836 176.482 174.600 0.077 0.000 1.019 233 S CA 2.055 60.294 58.200 0.065 0.000 0.982 233 S CB -1.752 61.469 63.200 0.034 0.000 0.789 233 S HN 0.371 nan 8.310 nan 0.000 0.490 234 T N -0.873 113.741 114.554 0.101 0.000 3.086 234 T HA 0.326 4.676 4.350 -0.000 0.000 0.250 234 T C 1.624 176.371 174.700 0.080 0.000 1.074 234 T CA -0.021 62.126 62.100 0.077 0.000 0.988 234 T CB -0.473 68.423 68.868 0.048 0.000 0.988 234 T HN 0.388 nan 8.240 nan 0.000 0.530 235 L N 1.034 122.332 121.223 0.125 0.000 2.263 235 L HA -0.112 4.228 4.340 -0.000 0.000 0.216 235 L C 2.668 179.615 176.870 0.128 0.000 1.111 235 L CA 1.208 56.117 54.840 0.116 0.000 0.773 235 L CB -0.743 41.439 42.059 0.205 0.000 0.906 235 L HN 0.361 nan 8.230 nan 0.000 0.439 236 N N 0.496 119.264 118.700 0.113 0.000 2.106 236 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 236 N C 1.229 176.787 175.510 0.080 0.000 1.029 236 N CA 1.324 54.433 53.050 0.097 0.000 0.848 236 N CB -0.062 38.469 38.487 0.073 0.000 1.007 236 N HN 0.243 nan 8.380 nan 0.000 0.423 237 D N -0.096 120.342 120.400 0.064 0.000 2.403 237 D HA -0.060 4.580 4.640 -0.000 0.000 0.227 237 D C -0.083 176.267 176.300 0.083 0.000 0.995 237 D CA 0.170 54.207 54.000 0.062 0.000 0.928 237 D CB -0.254 40.572 40.800 0.042 0.000 0.887 237 D HN 0.051 nan 8.370 nan 0.000 0.529 238 V N 2.586 122.553 119.914 0.088 0.000 2.416 238 V HA -0.060 4.060 4.120 -0.000 0.000 0.267 238 V C 1.051 177.225 176.094 0.133 0.000 1.007 238 V CA -0.110 62.258 62.300 0.114 0.000 1.102 238 V CB -0.574 31.314 31.823 0.109 0.000 1.035 238 V HN 0.178 nan 8.190 nan 0.000 0.473 239 S N 4.151 119.946 115.700 0.158 0.000 2.596 239 S HA 0.740 5.209 4.470 -0.000 0.000 0.260 239 S C 0.357 175.063 174.600 0.177 0.000 1.336 239 S CA 0.043 58.337 58.200 0.156 0.000 0.993 239 S CB 1.538 64.846 63.200 0.179 0.000 0.923 239 S HN 1.517 nan 8.310 nan 0.000 0.567 240 G N -0.228 108.634 108.800 0.104 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 -3.489 171.374 174.900 -0.062 0.000 1.481 240 G CA -1.105 43.983 45.100 -0.020 0.000 0.914 240 G HN 0.669 nan 8.290 nan 0.000 0.638 241 P HA 0.377 nan 4.420 nan 0.000 0.269 241 P C 0.331 177.581 177.300 -0.083 0.000 1.215 241 P CA -0.157 62.886 63.100 -0.096 0.000 0.780 241 P CB 0.694 32.314 31.700 -0.133 0.000 0.898 242 S N 1.285 116.955 115.700 -0.051 0.000 2.601 242 S HA 0.231 4.701 4.470 -0.000 0.000 0.271 242 S C 0.446 175.014 174.600 -0.053 0.000 1.305 242 S CA -0.699 57.475 58.200 -0.042 0.000 1.022 242 S CB 0.238 63.425 63.200 -0.022 0.000 0.940 242 S HN 0.559 nan 8.310 nan 0.000 0.525 243 N N -0.321 118.349 118.700 -0.051 0.000 2.818 243 N HA -0.135 4.605 4.740 -0.000 0.000 0.250 243 N C -1.123 174.340 175.510 -0.078 0.000 1.108 243 N CA 0.783 53.801 53.050 -0.054 0.000 0.745 243 N CB -1.220 37.242 38.487 -0.042 0.000 1.104 243 N HN 0.732 nan 8.380 nan 0.000 0.557 244 I N 1.145 121.656 120.570 -0.100 0.000 2.439 244 I HA 0.119 4.289 4.170 -0.000 0.000 0.283 244 I C 0.426 176.457 176.117 -0.144 0.000 1.023 244 I CA -0.757 60.459 61.300 -0.140 0.000 1.100 244 I CB 1.746 39.631 38.000 -0.192 0.000 1.238 244 I HN 0.018 nan 8.210 nan 0.000 0.445 245 S N 4.515 120.129 115.700 -0.144 0.000 2.885 245 S HA -0.097 4.373 4.470 -0.000 0.000 0.334 245 S C 0.095 174.588 174.600 -0.179 0.000 1.224 245 S CA -0.164 57.947 58.200 -0.147 0.000 1.080 245 S CB 0.144 63.248 63.200 -0.160 0.000 0.801 245 S HN 0.669 nan 8.310 nan 0.000 0.510 246 K N 3.825 124.160 120.400 -0.108 0.000 2.265 246 K HA 0.334 4.654 4.320 -0.000 0.000 0.242 246 K C -0.591 176.004 176.600 -0.008 0.000 1.137 246 K CA -0.490 55.760 56.287 -0.061 0.000 1.082 246 K CB 0.056 32.565 32.500 0.015 0.000 1.731 246 K HN 0.617 nan 8.250 nan 0.000 0.392 247 V N 3.128 122.944 119.914 -0.163 0.000 2.924 247 V HA 0.144 4.263 4.120 -0.000 0.000 0.305 247 V C 0.098 176.324 176.094 0.220 0.000 1.073 247 V CA -0.236 62.008 62.300 -0.094 0.000 1.098 247 V CB 0.420 31.917 31.823 -0.545 0.000 1.000 247 V HN 0.395 nan 8.190 nan 0.000 0.484 248 F N 2.389 122.429 119.950 0.150 0.000 2.388 248 F HA 0.372 4.899 4.527 -0.000 0.000 0.358 248 F C -0.010 176.098 175.800 0.513 0.000 1.122 248 F CA -1.094 57.090 58.000 0.307 0.000 1.056 248 F CB 0.938 40.074 39.000 0.225 0.000 1.155 248 F HN 0.636 nan 8.300 nan 0.000 0.461 249 W N 6.545 128.113 121.300 0.446 0.000 2.158 249 W HA 0.345 5.005 4.660 -0.000 0.000 0.339 249 W C -0.643 176.124 176.519 0.413 0.000 1.294 249 W CA 0.342 57.998 57.345 0.518 0.000 1.231 249 W CB 0.255 30.062 29.460 0.579 0.000 1.143 249 W HN 0.642 nan 8.180 nan 0.000 0.571 250 H N 1.657 120.332 119.070 -0.658 0.000 2.974 250 H HA 0.322 4.878 4.556 -0.000 0.000 0.366 250 H C -0.851 173.601 175.328 -1.460 0.000 1.155 250 H CA -1.332 54.208 56.048 -0.846 0.000 1.186 250 H CB 0.791 30.403 29.762 -0.250 0.000 1.799 250 H HN 0.552 nan 8.280 nan 0.000 0.541 251 E N 1.758 121.320 120.200 -1.065 0.000 2.565 251 E HA -0.176 4.174 4.350 -0.000 0.000 0.268 251 E C -0.024 176.465 176.600 -0.184 0.000 1.000 251 E CA 0.683 56.749 56.400 -0.556 0.000 0.964 251 E CB 0.146 29.763 29.700 -0.139 0.000 0.955 251 E HN 0.786 nan 8.360 nan 0.000 0.459 252 N N 1.719 120.413 118.700 -0.010 0.000 2.681 252 N HA -0.269 4.471 4.740 -0.000 0.000 0.250 252 N C -0.523 175.017 175.510 0.050 0.000 1.133 252 N CA 0.975 54.059 53.050 0.057 0.000 0.732 252 N CB -1.251 37.272 38.487 0.060 0.000 1.107 252 N HN 0.573 nan 8.380 nan 0.000 0.559 253 H N 1.519 120.451 119.070 -0.230 0.000 3.115 253 H HA 0.001 4.557 4.556 -0.000 0.000 0.324 253 H C 1.628 176.956 175.328 -0.000 0.000 1.007 253 H CA 1.559 57.419 56.048 -0.314 0.000 1.385 253 H CB 0.907 30.351 29.762 -0.531 0.000 1.351 253 H HN 0.306 nan 8.280 nan 0.000 0.592 254 S N 3.129 118.984 115.700 0.258 0.000 2.383 254 S HA -0.160 4.310 4.470 -0.000 0.000 0.229 254 S C 0.970 175.799 174.600 0.382 0.000 1.030 254 S CA 1.613 59.981 58.200 0.280 0.000 1.002 254 S CB 0.006 63.312 63.200 0.177 0.000 0.829 254 S HN 0.794 nan 8.310 nan 0.000 0.467 255 E N 0.344 120.918 120.200 0.623 0.000 2.499 255 E HA 0.293 4.643 4.350 -0.000 0.000 0.199 255 E C 1.018 177.858 176.600 0.400 0.000 1.016 255 E CA 0.138 56.814 56.400 0.459 0.000 0.933 255 E CB 0.463 30.433 29.700 0.450 0.000 1.050 255 E HN 0.609 nan 8.360 nan 0.000 0.462 256 G N 1.096 109.983 108.800 0.144 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 0.616 175.424 174.900 -0.152 0.000 1.173 256 G CA -0.215 44.674 45.100 -0.351 0.000 0.835 256 G HN 0.086 nan 8.290 nan 0.000 0.534 257 N N 0.595 119.328 118.700 0.056 0.000 2.377 257 N HA 0.023 4.763 4.740 -0.000 0.000 0.259 257 N C -0.792 174.840 175.510 0.203 0.000 1.332 257 N CA -0.280 52.822 53.050 0.087 0.000 0.877 257 N CB 0.288 38.858 38.487 0.138 0.000 1.299 257 N HN 0.031 nan 8.380 nan 0.000 0.501 258 N N 2.066 120.918 118.700 0.253 0.000 2.420 258 N HA 0.210 4.950 4.740 -0.000 0.000 0.262 258 N C 0.113 175.799 175.510 0.293 0.000 1.144 258 N CA 0.298 53.533 53.050 0.309 0.000 0.952 258 N CB 0.901 39.604 38.487 0.359 0.000 1.081 258 N HN 0.430 nan 8.380 nan 0.000 0.480 259 M N -1.385 118.357 119.600 0.236 0.000 2.682 259 M HA 0.478 4.958 4.480 -0.000 0.000 0.272 259 M C -1.700 174.666 176.300 0.110 0.000 1.232 259 M CA -1.021 54.347 55.300 0.113 0.000 0.849 259 M CB 1.595 34.151 32.600 -0.073 0.000 1.695 259 M HN -0.115 nan 8.290 nan 0.000 0.481 260 D N 2.292 122.717 120.400 0.041 0.000 2.472 260 D HA 0.052 4.692 4.640 -0.000 0.000 0.237 260 D C 1.204 177.565 176.300 0.102 0.000 1.141 260 D CA 0.932 54.971 54.000 0.064 0.000 0.875 260 D CB 1.343 42.174 40.800 0.052 0.000 1.192 260 D HN 0.847 nan 8.370 nan 0.000 0.450 261 S N 2.552 118.363 115.700 0.186 0.000 2.389 261 S HA -0.374 4.096 4.470 -0.000 0.000 0.231 261 S C 1.728 176.433 174.600 0.176 0.000 1.052 261 S CA 1.787 60.146 58.200 0.266 0.000 1.053 261 S CB -0.231 63.053 63.200 0.140 0.000 0.886 261 S HN 0.500 nan 8.310 nan 0.000 0.456 262 K N 2.265 122.704 120.400 0.066 0.000 2.032 262 K HA -0.099 4.221 4.320 -0.000 0.000 0.218 262 K C 2.007 178.541 176.600 -0.109 0.000 1.054 262 K CA 2.033 58.338 56.287 0.029 0.000 0.941 262 K CB -1.436 31.133 32.500 0.115 0.000 0.720 262 K HN 0.462 nan 8.250 nan 0.000 0.449 263 G N -1.592 106.963 108.800 -0.410 0.000 2.916 263 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.205 263 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.205 263 G C 0.643 175.228 174.900 -0.524 0.000 1.163 263 G CA 0.181 44.875 45.100 -0.676 0.000 0.821 263 G HN 0.283 nan 8.290 nan 0.000 0.515 264 F N 0.010 119.890 119.950 -0.117 0.000 2.559 264 F HA 0.398 4.925 4.527 -0.000 0.000 0.286 264 F C 1.426 177.202 175.800 -0.040 0.000 1.108 264 F CA -0.929 57.033 58.000 -0.064 0.000 1.436 264 F CB 0.259 39.235 39.000 -0.040 0.000 1.130 264 F HN -0.068 nan 8.300 nan 0.000 0.584 265 I N 2.349 123.001 120.570 0.136 0.000 2.483 265 I HA -0.054 4.116 4.170 -0.000 0.000 0.291 265 I C 0.929 177.077 176.117 0.052 0.000 1.112 265 I CA 0.149 61.500 61.300 0.085 0.000 1.350 265 I CB 0.458 38.498 38.000 0.068 0.000 1.419 265 I HN 0.137 nan 8.210 nan 0.000 0.523 266 L N 4.714 125.968 121.223 0.051 0.000 2.291 266 L HA -0.108 4.232 4.340 -0.000 0.000 0.214 266 L C 1.829 178.720 176.870 0.035 0.000 1.120 266 L CA 0.612 55.472 54.840 0.034 0.000 0.799 266 L CB -0.483 41.597 42.059 0.035 0.000 0.925 266 L HN 0.618 nan 8.230 nan 0.000 0.446 267 D N 0.999 121.421 120.400 0.037 0.000 2.103 267 D HA -0.125 4.515 4.640 -0.000 0.000 0.190 267 D C 1.088 177.411 176.300 0.038 0.000 0.997 267 D CA 1.049 55.069 54.000 0.034 0.000 0.833 267 D CB -0.231 40.588 40.800 0.032 0.000 0.961 267 D HN 0.223 nan 8.370 nan 0.000 0.447 268 L N 2.171 123.421 121.223 0.046 0.000 2.426 268 L HA 0.124 4.464 4.340 -0.000 0.000 0.271 268 L C 0.079 176.995 176.870 0.075 0.000 1.169 268 L CA -0.505 54.369 54.840 0.057 0.000 0.836 268 L CB 0.207 42.304 42.059 0.064 0.000 1.112 268 L HN 0.016 nan 8.230 nan 0.000 0.465 269 D N 0.380 120.825 120.400 0.076 0.000 2.264 269 D HA 0.247 4.887 4.640 -0.000 0.000 0.249 269 D C -0.823 175.568 176.300 0.153 0.000 1.070 269 D CA -0.401 53.657 54.000 0.096 0.000 0.912 269 D CB 0.840 41.678 40.800 0.063 0.000 1.193 269 D HN 0.295 nan 8.370 nan 0.000 0.427 270 Y N 1.399 121.702 120.300 0.005 0.000 2.353 270 Y HA 0.271 4.821 4.550 -0.000 0.000 0.340 270 Y C -0.263 175.655 175.900 0.030 0.000 0.972 270 Y CA -1.428 56.675 58.100 0.006 0.000 1.157 270 Y CB 1.103 39.560 38.460 -0.005 0.000 1.157 270 Y HN 0.430 nan 8.280 nan 0.000 0.495 271 N N 4.851 123.308 118.700 -0.406 0.000 2.895 271 N HA -0.009 4.731 4.740 -0.000 0.000 0.277 271 N C 1.019 176.327 175.510 -0.336 0.000 1.185 271 N CA 0.036 52.934 53.050 -0.253 0.000 1.106 271 N CB 0.289 38.722 38.487 -0.091 0.000 1.422 271 N HN 0.795 nan 8.380 nan 0.000 0.521 272 Q N -0.158 119.525 119.800 -0.194 0.000 2.364 272 Q HA -0.114 4.226 4.340 -0.000 0.000 0.209 272 Q C -0.402 175.649 176.000 0.084 0.000 0.977 272 Q CA 1.101 56.909 55.803 0.008 0.000 0.885 272 Q CB 0.147 29.004 28.738 0.199 0.000 0.941 272 Q HN 0.314 nan 8.270 nan 0.000 0.464 273 D N 0.016 120.455 120.400 0.064 0.000 2.339 273 D HA 0.057 4.697 4.640 -0.000 0.000 0.217 273 D C 0.960 177.313 176.300 0.089 0.000 1.050 273 D CA -0.174 53.876 54.000 0.084 0.000 0.856 273 D CB -0.232 40.622 40.800 0.090 0.000 0.922 273 D HN 0.219 nan 8.370 nan 0.000 0.518 274 F N 1.903 121.833 119.950 -0.034 0.000 2.065 274 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 274 F C 1.534 177.408 175.800 0.124 0.000 1.112 274 F CA 1.502 59.508 58.000 0.010 0.000 1.212 274 F CB 0.265 39.229 39.000 -0.061 0.000 0.975 274 F HN -0.119 nan 8.300 nan 0.000 0.476 275 D N -0.256 120.338 120.400 0.324 0.000 2.363 275 D HA -0.057 4.583 4.640 -0.000 0.000 0.226 275 D C 1.680 178.175 176.300 0.325 0.000 1.020 275 D CA 0.504 54.668 54.000 0.274 0.000 0.892 275 D CB 0.167 41.155 40.800 0.314 0.000 0.900 275 D HN 0.348 nan 8.370 nan 0.000 0.531 276 M N -0.203 119.520 119.600 0.205 0.000 2.333 276 M HA 0.089 4.569 4.480 -0.000 0.000 0.257 276 M C 0.079 176.320 176.300 -0.099 0.000 1.078 276 M CA -0.353 54.977 55.300 0.051 0.000 1.005 276 M CB -0.155 32.458 32.600 0.022 0.000 1.444 276 M HN -0.158 nan 8.290 nan 0.000 0.496 277 F N 1.514 121.347 119.950 -0.194 0.000 2.472 277 F HA 0.413 4.940 4.527 -0.000 0.000 0.364 277 F C 1.411 177.124 175.800 -0.144 0.000 1.090 277 F CA -0.731 57.100 58.000 -0.281 0.000 1.188 277 F CB 0.585 39.360 39.000 -0.376 0.000 1.105 277 F HN 0.237 nan 8.300 nan 0.000 0.536 278 A N 7.667 130.290 122.820 -0.328 0.000 1.906 278 A HA -0.244 4.076 4.320 -0.000 0.000 0.222 278 A C -0.601 176.864 177.584 -0.198 0.000 1.282 278 A CA 2.369 54.250 52.037 -0.261 0.000 0.675 278 A CB -2.345 16.474 19.000 -0.303 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 0.305 177.416 177.300 -0.314 0.000 1.148 279 P CA 0.997 63.837 63.100 -0.432 0.000 0.779 279 P CB -0.179 31.161 31.700 -0.600 0.000 0.780 280 N N -0.499 117.985 118.700 -0.359 0.000 2.314 280 N HA 0.207 4.947 4.740 -0.000 0.000 0.200 280 N C 0.902 175.976 175.510 -0.726 0.000 1.135 280 N CA 0.407 53.236 53.050 -0.368 0.000 0.835 280 N CB 0.391 38.612 38.487 -0.443 0.000 0.989 280 N HN 0.156 nan 8.380 nan 0.000 0.478 281 G N -0.237 107.988 108.800 -0.958 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 -1.763 172.355 174.900 -1.304 0.000 1.339 281 G CA -0.675 43.365 45.100 -1.767 0.000 0.803 281 G HN 0.156 nan 8.290 nan 0.000 0.482 282 E N -1.764 117.522 120.200 -1.523 0.000 2.427 282 E HA 0.334 4.684 4.350 -0.000 0.000 0.279 282 E C -1.577 174.661 176.600 -0.603 0.000 1.120 282 E CA -1.037 54.909 56.400 -0.757 0.000 0.869 282 E CB 0.972 30.542 29.700 -0.217 0.000 1.393 282 E HN 0.424 nan 8.360 nan 0.000 0.443 283 I N 2.904 123.363 120.570 -0.184 0.000 2.278 283 I HA 0.144 4.314 4.170 -0.000 0.000 0.296 283 I C -1.316 174.753 176.117 -0.080 0.000 1.121 283 I CA -1.791 59.467 61.300 -0.070 0.000 1.267 283 I CB 0.629 38.658 38.000 0.049 0.000 1.447 283 I HN 0.488 nan 8.210 nan 0.000 0.509 284 P HA -0.155 nan 4.420 nan 0.000 0.216 284 P C -0.329 176.943 177.300 -0.046 0.000 1.153 284 P CA 1.581 64.629 63.100 -0.087 0.000 0.858 284 P CB 0.009 31.647 31.700 -0.102 0.000 0.789 285 N N -2.992 115.692 118.700 -0.027 0.000 3.378 285 N HA 0.148 4.888 4.740 -0.000 0.000 0.294 285 N C -0.617 174.895 175.510 0.003 0.000 1.544 285 N CA -0.739 52.305 53.050 -0.010 0.000 0.872 285 N CB -0.522 37.959 38.487 -0.010 0.000 1.670 285 N HN -0.366 nan 8.380 nan 0.000 0.551 286 N N -1.086 117.620 118.700 0.009 0.000 2.282 286 N HA 0.248 4.988 4.740 -0.000 0.000 0.240 286 N C -1.058 174.464 175.510 0.020 0.000 1.182 286 N CA -0.327 52.732 53.050 0.016 0.000 0.874 286 N CB -0.320 38.178 38.487 0.019 0.000 1.126 286 N HN 0.418 nan 8.380 nan 0.000 0.516 287 N N 0.675 119.385 118.700 0.018 0.000 2.415 287 N HA 0.147 4.887 4.740 -0.000 0.000 0.248 287 N C 0.623 176.151 175.510 0.030 0.000 1.271 287 N CA -0.022 53.042 53.050 0.023 0.000 0.913 287 N CB 1.202 39.702 38.487 0.021 0.000 1.129 287 N HN 0.088 nan 8.380 nan 0.000 0.444 288 L N 0.743 121.988 121.223 0.037 0.000 2.475 288 L HA 0.199 4.539 4.340 -0.000 0.000 0.250 288 L C 0.499 177.401 176.870 0.052 0.000 1.224 288 L CA -0.579 54.288 54.840 0.046 0.000 0.821 288 L CB 0.125 42.215 42.059 0.052 0.000 1.141 288 L HN 0.226 nan 8.230 nan 0.000 0.494 289 L N 0.000 121.262 121.223 0.065 0.000 2.949 289 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 289 L CA 0.000 54.889 54.840 0.083 0.000 0.813 289 L CB 0.000 42.122 42.059 0.105 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502