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_B 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 0.000 176.418 176.300 0.196 0.000 2.045 37 D CA 0.000 54.054 54.000 0.089 0.000 0.868 37 D CB 0.000 40.836 40.800 0.060 0.000 0.688 38 N N 0.572 119.359 118.700 0.146 0.000 2.652 38 N HA 0.084 4.823 4.740 -0.001 0.000 0.259 38 N C 0.741 176.214 175.510 -0.062 0.000 1.240 38 N CA 0.001 53.103 53.050 0.087 0.000 0.951 38 N CB 0.376 38.854 38.487 -0.015 0.000 1.281 38 N HN 0.336 nan 8.380 nan 0.000 0.507 39 T N -0.165 114.442 114.554 0.088 0.000 3.014 39 T HA -0.077 4.273 4.350 -0.001 0.000 0.263 39 T C 1.636 176.353 174.700 0.027 0.000 1.078 39 T CA 0.406 62.526 62.100 0.033 0.000 1.135 39 T CB -0.091 68.820 68.868 0.071 0.000 0.895 39 T HN 0.628 nan 8.240 nan 0.000 0.480 40 W N 2.691 123.985 121.300 -0.009 0.000 2.359 40 W HA -0.009 4.651 4.660 -0.001 0.000 0.275 40 W C 0.929 177.460 176.519 0.020 0.000 1.217 40 W CA 0.607 57.949 57.345 -0.005 0.000 1.196 40 W CB -1.106 28.349 29.460 -0.008 0.000 1.129 40 W HN 0.366 nan 8.180 nan 0.000 0.566 41 I N -0.839 119.355 120.570 -0.627 0.000 4.009 41 I HA 0.206 4.376 4.170 -0.001 0.000 0.331 41 I C 2.233 178.159 176.117 -0.318 0.000 1.462 41 I CA -0.231 60.741 61.300 -0.546 0.000 1.117 41 I CB -0.362 37.086 38.000 -0.919 0.000 1.091 41 I HN -0.053 nan 8.210 nan 0.000 0.410 42 Q N 2.917 122.583 119.800 -0.224 0.000 2.062 42 Q HA -0.246 4.093 4.340 -0.001 0.000 0.209 42 Q C 2.219 178.144 176.000 -0.124 0.000 0.996 42 Q CA 2.778 58.497 55.803 -0.140 0.000 0.859 42 Q CB -0.069 28.626 28.738 -0.073 0.000 0.920 42 Q HN 0.676 nan 8.270 nan 0.000 0.415 43 A N 0.395 123.055 122.820 -0.267 0.000 2.248 43 A HA 0.235 4.554 4.320 -0.001 0.000 0.210 43 A C 0.875 178.377 177.584 -0.136 0.000 1.174 43 A CA 0.619 52.385 52.037 -0.451 0.000 0.750 43 A CB -0.803 17.462 19.000 -1.224 0.000 0.780 43 A HN 0.522 nan 8.150 nan 0.000 0.478 44 A N 0.853 123.595 122.820 -0.129 0.000 2.572 44 A HA 0.260 4.580 4.320 -0.001 0.000 0.256 44 A C 1.573 179.100 177.584 -0.096 0.000 1.041 44 A CA 0.702 52.658 52.037 -0.135 0.000 0.790 44 A CB -0.132 18.736 19.000 -0.220 0.000 0.947 44 A HN 1.189 nan 8.150 nan 0.000 0.518 45 S N 2.918 118.566 115.700 -0.086 0.000 2.496 45 S HA 0.056 4.526 4.470 -0.001 0.000 0.224 45 S C 0.634 175.161 174.600 -0.121 0.000 0.996 45 S CA 0.142 58.302 58.200 -0.066 0.000 0.927 45 S CB -0.257 62.918 63.200 -0.041 0.000 0.774 45 S HN 0.608 nan 8.310 nan 0.000 0.524 46 L N 3.159 124.248 121.223 -0.224 0.000 2.454 46 L HA 0.158 4.498 4.340 -0.001 0.000 0.284 46 L C 1.306 177.880 176.870 -0.494 0.000 1.139 46 L CA -0.254 54.341 54.840 -0.409 0.000 0.911 46 L CB 0.374 42.045 42.059 -0.646 0.000 1.262 46 L HN 0.332 nan 8.230 nan 0.000 0.453 47 T N 2.981 117.363 114.554 -0.286 0.000 2.580 47 T HA -0.229 4.121 4.350 -0.001 0.000 0.265 47 T C 1.613 176.212 174.700 -0.168 0.000 1.063 47 T CA 1.916 63.923 62.100 -0.155 0.000 1.170 47 T CB -0.226 68.649 68.868 0.012 0.000 0.863 47 T HN 0.796 nan 8.240 nan 0.000 0.418 48 W N 2.279 123.560 121.300 -0.032 0.000 2.480 48 W HA 0.189 4.849 4.660 -0.001 0.000 0.257 48 W C 0.998 177.493 176.519 -0.040 0.000 1.235 48 W CA -0.327 57.000 57.345 -0.031 0.000 1.218 48 W CB -1.546 27.897 29.460 -0.028 0.000 1.131 48 W HN 0.250 nan 8.180 nan 0.000 0.606 56 L N -0.177 121.184 121.223 0.229 0.000 2.072 56 L HA 0.016 4.356 4.340 -0.001 0.000 0.205 56 L C 2.373 179.431 176.870 0.313 0.000 1.079 56 L CA 2.313 57.304 54.840 0.253 0.000 0.752 56 L CB -0.574 41.641 42.059 0.260 0.000 0.906 56 L HN 0.530 nan 8.230 nan 0.000 0.436 57 Y N -0.451 120.039 120.300 0.315 0.000 2.274 57 Y HA -0.239 4.310 4.550 -0.001 0.000 0.290 57 Y C 2.486 178.384 175.900 -0.003 0.000 1.145 57 Y CA 1.742 59.859 58.100 0.028 0.000 1.203 57 Y CB -0.063 38.263 38.460 -0.224 0.000 0.984 57 Y HN 0.286 nan 8.280 nan 0.000 0.533 58 Q N -0.171 119.648 119.800 0.032 0.000 2.016 58 Q HA -0.172 4.168 4.340 -0.001 0.000 0.200 58 Q C 2.356 178.299 176.000 -0.095 0.000 0.978 58 Q CA 1.528 57.307 55.803 -0.041 0.000 0.833 58 Q CB -0.837 27.947 28.738 0.077 0.000 0.895 58 Q HN 0.547 nan 8.270 nan 0.000 0.427 59 L N 0.856 122.076 121.223 -0.005 0.000 2.089 59 L HA -0.216 4.124 4.340 -0.001 0.000 0.213 59 L C 1.959 178.837 176.870 0.013 0.000 1.079 59 L CA 1.653 56.506 54.840 0.022 0.000 0.758 59 L CB -0.495 41.605 42.059 0.068 0.000 0.891 59 L HN 0.149 nan 8.230 nan 0.000 0.433 60 I N -1.403 119.146 120.570 -0.035 0.000 2.260 60 I HA -0.195 3.975 4.170 -0.001 0.000 0.237 60 I C 2.638 178.683 176.117 -0.120 0.000 1.075 60 I CA 1.130 62.431 61.300 0.002 0.000 1.376 60 I CB -0.629 37.404 38.000 0.056 0.000 1.107 60 I HN 0.396 nan 8.210 nan 0.000 0.420 61 S N 0.768 116.235 115.700 -0.388 0.000 2.368 61 S HA -0.312 4.157 4.470 -0.001 0.000 0.226 61 S C 2.276 176.778 174.600 -0.163 0.000 1.044 61 S CA 2.446 60.425 58.200 -0.369 0.000 1.062 61 S CB -1.581 61.218 63.200 -0.669 0.000 0.931 61 S HN 0.613 nan 8.310 nan 0.000 0.440 62 T N 1.116 115.596 114.554 -0.124 0.000 2.653 62 T HA -0.217 4.133 4.350 -0.001 0.000 0.268 62 T C 1.934 176.634 174.700 -0.000 0.000 1.035 62 T CA 1.563 63.638 62.100 -0.043 0.000 1.154 62 T CB -0.813 68.043 68.868 -0.020 0.000 0.862 62 T HN 0.574 nan 8.240 nan 0.000 0.441 63 R N 0.950 121.468 120.500 0.029 0.000 2.127 63 R HA 0.110 4.450 4.340 -0.001 0.000 0.238 63 R C 0.854 177.220 176.300 0.109 0.000 1.134 63 R CA 0.797 56.948 56.100 0.086 0.000 0.975 63 R CB -0.831 29.566 30.300 0.161 0.000 0.865 63 R HN 0.509 nan 8.270 nan 0.000 0.447 64 I N 3.101 123.717 120.570 0.077 0.000 2.662 64 I HA 0.004 4.173 4.170 -0.001 0.000 0.285 64 I C -1.986 174.177 176.117 0.077 0.000 1.161 64 I CA -1.607 59.747 61.300 0.091 0.000 1.415 64 I CB 0.103 38.141 38.000 0.063 0.000 1.385 64 I HN -0.205 nan 8.210 nan 0.000 0.552 65 P HA 0.026 nan 4.420 nan 0.000 0.271 65 P C 0.753 178.123 177.300 0.118 0.000 1.218 65 P CA -0.083 63.084 63.100 0.112 0.000 0.780 65 P CB 1.074 32.859 31.700 0.142 0.000 0.901 66 S N 2.405 118.165 115.700 0.101 0.000 2.374 66 S HA -0.235 4.235 4.470 -0.001 0.000 0.227 66 S C 1.717 176.403 174.600 0.143 0.000 1.037 66 S CA 1.263 59.514 58.200 0.086 0.000 1.024 66 S CB -0.952 62.298 63.200 0.083 0.000 0.861 66 S HN 0.408 nan 8.310 nan 0.000 0.456 67 F N 2.029 122.003 119.950 0.040 0.000 2.161 67 F HA -0.017 4.510 4.527 -0.001 0.000 0.300 67 F C 2.257 178.133 175.800 0.127 0.000 1.089 67 F CA 1.083 59.141 58.000 0.097 0.000 1.282 67 F CB -0.904 38.156 39.000 0.099 0.000 1.010 67 F HN 0.318 nan 8.300 nan 0.000 0.485 68 A N -0.928 122.031 122.820 0.232 0.000 1.844 68 A HA 0.015 4.335 4.320 -0.001 0.000 0.212 68 A C 1.423 179.149 177.584 0.237 0.000 1.221 68 A CA 0.991 53.163 52.037 0.226 0.000 0.607 68 A CB -1.083 18.093 19.000 0.293 0.000 0.878 68 A HN 0.314 nan 8.150 nan 0.000 0.451 69 S N -0.198 115.554 115.700 0.086 0.000 2.457 69 S HA 0.408 4.877 4.470 -0.001 0.000 0.216 69 S C -1.668 172.818 174.600 -0.190 0.000 1.392 69 S CA -1.067 56.992 58.200 -0.235 0.000 1.102 69 S CB 0.999 63.945 63.200 -0.424 0.000 1.114 69 S HN 0.294 nan 8.310 nan 0.000 0.484 70 P HA -0.091 nan 4.420 nan 0.000 0.215 70 P C 0.620 177.834 177.300 -0.145 0.000 1.153 70 P CA 1.236 64.256 63.100 -0.133 0.000 0.853 70 P CB 0.067 31.681 31.700 -0.144 0.000 0.788 71 N N -0.931 117.637 118.700 -0.221 0.000 2.236 71 N HA 0.135 4.875 4.740 -0.001 0.000 0.196 71 N C 1.168 176.474 175.510 -0.341 0.000 1.114 71 N CA 0.954 53.878 53.050 -0.209 0.000 0.859 71 N CB 0.745 39.150 38.487 -0.136 0.000 0.982 71 N HN 0.182 nan 8.380 nan 0.000 0.493 72 G N 1.194 109.758 108.800 -0.393 0.000 2.741 72 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.222 72 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.222 72 G C -0.662 173.897 174.900 -0.568 0.000 1.364 72 G CA -0.763 44.105 45.100 -0.387 0.000 0.866 72 G HN 0.153 nan 8.290 nan 0.000 0.555 73 L N 1.479 122.479 121.223 -0.372 0.000 2.584 73 L HA 0.325 4.664 4.340 -0.001 0.000 0.272 73 L C 0.981 177.773 176.870 -0.131 0.000 1.195 73 L CA 1.097 55.766 54.840 -0.284 0.000 0.920 73 L CB -0.205 41.781 42.059 -0.122 0.000 1.173 73 L HN 0.568 nan 8.230 nan 0.000 0.489 74 H N 4.170 123.141 119.070 -0.165 0.000 2.547 74 H HA 0.465 5.021 4.556 -0.001 0.000 0.342 74 H C -0.419 174.834 175.328 -0.124 0.000 1.048 74 H CA -1.190 54.774 56.048 -0.140 0.000 1.204 74 H CB 1.496 31.181 29.762 -0.128 0.000 1.493 74 H HN 0.421 nan 8.280 nan 0.000 0.511 75 M N 2.008 121.608 119.600 -0.000 0.000 2.314 75 M HA 0.303 4.782 4.480 -0.001 0.000 0.342 75 M C 0.522 176.825 176.300 0.005 0.000 1.171 75 M CA -0.457 54.832 55.300 -0.017 0.000 1.098 75 M CB 1.182 33.754 32.600 -0.047 0.000 1.559 75 M HN 0.527 nan 8.290 nan 0.000 0.459 76 R N 1.210 121.722 120.500 0.019 0.000 2.638 76 R HA 0.029 4.369 4.340 -0.001 0.000 0.268 76 R C 0.017 176.356 176.300 0.064 0.000 1.006 76 R CA 0.668 56.800 56.100 0.054 0.000 1.088 76 R CB 0.559 30.906 30.300 0.077 0.000 0.950 76 R HN 0.586 nan 8.270 nan 0.000 0.419 77 E N 1.670 121.921 120.200 0.086 0.000 2.281 77 E HA 0.083 4.432 4.350 -0.001 0.000 0.257 77 E C -0.316 176.339 176.600 0.092 0.000 0.971 77 E CA -0.818 55.620 56.400 0.062 0.000 0.839 77 E CB 1.526 31.243 29.700 0.029 0.000 1.238 77 E HN 0.396 nan 8.360 nan 0.000 0.412 78 Q N -0.549 119.265 119.800 0.023 0.000 2.450 78 Q HA -0.229 4.111 4.340 -0.001 0.000 0.255 78 Q C 0.959 176.768 176.000 -0.319 0.000 1.003 78 Q CA 1.281 57.054 55.803 -0.051 0.000 1.097 78 Q CB -2.113 26.667 28.738 0.071 0.000 1.544 78 Q HN 0.756 nan 8.270 nan 0.000 0.531 79 T N -2.723 111.704 114.554 -0.212 0.000 2.995 79 T HA 0.146 4.496 4.350 -0.001 0.000 0.269 79 T C 0.913 175.535 174.700 -0.131 0.000 1.091 79 T CA 1.012 62.975 62.100 -0.228 0.000 1.128 79 T CB -0.365 68.495 68.868 -0.013 0.000 0.891 79 T HN 0.562 nan 8.240 nan 0.000 0.492 80 I N -2.582 117.938 120.570 -0.084 0.000 2.722 80 I HA 0.513 4.682 4.170 -0.001 0.000 0.295 80 I C -1.335 174.762 176.117 -0.033 0.000 1.161 80 I CA -1.292 59.989 61.300 -0.032 0.000 1.032 80 I CB 1.901 39.903 38.000 0.003 0.000 1.244 80 I HN -0.304 nan 8.210 nan 0.000 0.421 81 D N 3.471 123.858 120.400 -0.022 0.000 2.520 81 D HA -0.056 4.584 4.640 -0.001 0.000 0.243 81 D C 1.211 177.505 176.300 -0.010 0.000 1.160 81 D CA 0.643 54.634 54.000 -0.015 0.000 0.877 81 D CB 1.310 42.103 40.800 -0.011 0.000 1.150 81 D HN 0.768 nan 8.370 nan 0.000 0.494 82 S N 3.537 119.232 115.700 -0.008 0.000 2.515 82 S HA -0.074 4.396 4.470 -0.001 0.000 0.231 82 S C 1.205 175.802 174.600 -0.004 0.000 0.987 82 S CA 0.558 58.755 58.200 -0.005 0.000 0.936 82 S CB 0.240 63.438 63.200 -0.004 0.000 0.766 82 S HN 0.380 nan 8.310 nan 0.000 0.528 83 N N 1.542 120.239 118.700 -0.005 0.000 2.349 83 N HA 0.024 4.764 4.740 -0.001 0.000 0.202 83 N C 1.948 177.454 175.510 -0.006 0.000 1.041 83 N CA 2.218 55.265 53.050 -0.004 0.000 0.970 83 N CB -1.084 37.401 38.487 -0.004 0.000 1.173 83 N HN 0.636 nan 8.380 nan 0.000 0.493 84 T N -1.739 112.810 114.554 -0.008 0.000 3.007 84 T HA 0.083 4.433 4.350 -0.001 0.000 0.270 84 T C 1.291 175.984 174.700 -0.011 0.000 1.107 84 T CA 1.036 63.129 62.100 -0.010 0.000 1.118 84 T CB -0.523 68.338 68.868 -0.013 0.000 0.889 84 T HN 0.464 nan 8.240 nan 0.000 0.506 85 G N 1.317 110.113 108.800 -0.008 0.000 2.198 85 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.260 85 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.260 85 G C -0.242 174.656 174.900 -0.004 0.000 1.025 85 G CA 0.291 45.389 45.100 -0.004 0.000 0.769 85 G HN 0.718 nan 8.290 nan 0.000 0.507 86 Q N -0.705 119.091 119.800 -0.008 0.000 2.240 86 Q HA 0.623 4.962 4.340 -0.001 0.000 0.260 86 Q C 0.769 176.773 176.000 0.007 0.000 1.018 86 Q CA -1.192 54.605 55.803 -0.011 0.000 0.898 86 Q CB 1.398 30.120 28.738 -0.027 0.000 1.301 86 Q HN 0.311 nan 8.270 nan 0.000 0.469 87 I N 1.611 122.195 120.570 0.022 0.000 2.517 87 I HA 0.010 4.180 4.170 -0.001 0.000 0.285 87 I C 0.286 176.428 176.117 0.042 0.000 1.106 87 I CA -0.164 61.179 61.300 0.071 0.000 1.402 87 I CB -0.128 37.974 38.000 0.170 0.000 1.399 87 I HN 0.573 nan 8.210 nan 0.000 0.535 88 Q N 6.709 126.518 119.800 0.016 0.000 2.263 88 Q HA 0.211 4.550 4.340 -0.001 0.000 0.270 88 Q C -0.502 175.556 176.000 0.095 0.000 1.104 88 Q CA 0.542 56.344 55.803 -0.001 0.000 0.909 88 Q CB 0.155 28.823 28.738 -0.116 0.000 1.214 88 Q HN 0.570 nan 8.270 nan 0.000 0.400 89 I N 5.139 125.715 120.570 0.009 0.000 2.318 89 I HA 0.219 4.388 4.170 -0.001 0.000 0.285 89 I C -0.532 175.549 176.117 -0.060 0.000 1.127 89 I CA -0.545 60.641 61.300 -0.190 0.000 1.243 89 I CB -0.230 37.525 38.000 -0.409 0.000 1.498 89 I HN 0.646 nan 8.210 nan 0.000 0.535 90 D N 1.397 121.929 120.400 0.220 0.000 2.727 90 D HA 0.258 4.898 4.640 -0.001 0.000 0.264 90 D C 0.466 176.948 176.300 0.304 0.000 1.101 90 D CA -0.702 53.420 54.000 0.205 0.000 1.122 90 D CB 0.454 41.354 40.800 0.167 0.000 1.390 90 D HN -0.148 nan 8.370 nan 0.000 0.606 91 N N -0.557 118.196 118.700 0.089 0.000 2.216 91 N HA -0.061 4.678 4.740 -0.001 0.000 0.183 91 N C 1.133 176.670 175.510 0.045 0.000 1.017 91 N CA 0.854 53.875 53.050 -0.049 0.000 0.861 91 N CB -0.186 37.944 38.487 -0.594 0.000 0.986 91 N HN 0.436 nan 8.380 nan 0.000 0.428 92 E N -0.087 120.105 120.200 -0.013 0.000 2.118 92 E HA -0.128 4.222 4.350 -0.001 0.000 0.195 92 E C 0.724 177.170 176.600 -0.257 0.000 0.992 92 E CA 1.287 57.593 56.400 -0.156 0.000 0.804 92 E CB -0.283 29.238 29.700 -0.299 0.000 0.741 92 E HN 0.610 nan 8.360 nan 0.000 0.458 93 H N -1.252 117.926 119.070 0.180 0.000 2.520 93 H HA 0.262 4.818 4.556 -0.001 0.000 0.284 93 H C 0.074 175.496 175.328 0.157 0.000 1.037 93 H CA -0.324 55.840 56.048 0.194 0.000 1.168 93 H CB 0.247 30.147 29.762 0.229 0.000 1.497 93 H HN -0.140 nan 8.280 nan 0.000 0.547 94 R N 1.497 122.106 120.500 0.180 0.000 2.389 94 R HA 0.339 4.678 4.340 -0.001 0.000 0.295 94 R C -1.010 175.209 176.300 -0.136 0.000 1.075 94 R CA -0.090 55.906 56.100 -0.173 0.000 1.005 94 R CB 0.331 30.663 30.300 0.052 0.000 0.987 94 R HN 0.200 nan 8.270 nan 0.000 0.452 95 L N 5.183 126.236 121.223 -0.283 0.000 2.333 95 L HA 0.603 4.943 4.340 -0.001 0.000 0.263 95 L C -0.937 175.839 176.870 -0.157 0.000 1.014 95 L CA -1.104 53.666 54.840 -0.118 0.000 0.820 95 L CB 2.030 44.084 42.059 -0.008 0.000 1.352 95 L HN 0.521 nan 8.230 nan 0.000 0.421 96 L N 1.305 122.465 121.223 -0.105 0.000 2.393 96 L HA 0.698 5.038 4.340 -0.001 0.000 0.260 96 L C -0.787 176.003 176.870 -0.133 0.000 1.002 96 L CA -0.672 54.072 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 0.845 121.253 120.500 -0.154 0.000 2.514 97 R HA 0.386 4.726 4.340 -0.001 0.000 0.296 97 R C -2.132 174.168 176.300 -0.001 0.000 1.012 97 R CA -0.439 55.593 56.100 -0.114 0.000 0.897 97 R CB 1.217 31.301 30.300 -0.361 0.000 1.184 97 R HN 0.544 nan 8.270 nan 0.000 0.440 98 W N 4.020 125.417 121.300 0.160 0.000 2.335 98 W HA 0.319 4.979 4.660 -0.000 0.000 0.306 98 W C 0.068 176.734 176.519 0.245 0.000 1.216 98 W CA 0.095 57.580 57.345 0.232 0.000 1.237 98 W CB 1.006 30.599 29.460 0.222 0.000 1.243 98 W HN 0.347 nan 8.180 nan 0.000 0.493 99 D N 1.608 122.349 120.400 0.567 0.000 2.756 99 D HA 0.289 4.929 4.640 -0.001 0.000 0.226 99 D C 0.447 177.073 176.300 0.543 0.000 1.186 99 D CA -0.633 53.657 54.000 0.482 0.000 0.845 99 D CB 1.860 42.927 40.800 0.444 0.000 1.610 99 D HN 0.371 nan 8.370 nan 0.000 0.465 100 R N 1.247 121.992 120.500 0.408 0.000 2.334 100 R HA 0.197 4.537 4.340 -0.001 0.000 0.216 100 R C 0.342 176.871 176.300 0.382 0.000 0.905 100 R CA -0.087 56.247 56.100 0.390 0.000 1.064 100 R CB 0.737 31.185 30.300 0.245 0.000 1.046 100 R HN 0.058 nan 8.270 nan 0.000 0.508 101 R N 2.042 122.715 120.500 0.289 0.000 2.357 101 R HA 0.224 4.564 4.340 -0.001 0.000 0.296 101 R C -2.308 173.879 176.300 -0.188 0.000 1.052 101 R CA -1.867 54.284 56.100 0.085 0.000 0.988 101 R CB 0.638 30.949 30.300 0.018 0.000 1.025 101 R HN -0.065 nan 8.270 nan 0.000 0.469 102 P HA 0.093 nan 4.420 nan 0.000 0.274 102 P C -2.131 174.684 177.300 -0.808 0.000 1.246 102 P CA -1.612 60.990 63.100 -0.829 0.000 0.795 102 P CB 0.520 32.019 31.700 -0.334 0.000 1.006 103 P HA -0.189 nan 4.420 nan 0.000 0.218 103 P C 1.073 177.756 177.300 -1.028 0.000 1.148 103 P CA 1.449 63.699 63.100 -1.416 0.000 0.822 103 P CB -0.250 30.213 31.700 -2.063 0.000 0.784 104 N N -0.266 118.164 118.700 -0.451 0.000 2.258 104 N HA -0.162 4.577 4.740 -0.001 0.000 0.187 104 N C 1.531 177.020 175.510 -0.035 0.000 1.012 104 N CA 1.366 54.478 53.050 0.102 0.000 0.870 104 N CB -0.705 37.849 38.487 0.112 0.000 0.977 104 N HN 0.228 nan 8.380 nan 0.000 0.434 105 D N -0.326 119.931 120.400 -0.238 0.000 2.355 105 D HA 0.029 4.669 4.640 -0.001 0.000 0.233 105 D C 1.910 178.007 176.300 -0.339 0.000 0.997 105 D CA 0.230 54.106 54.000 -0.207 0.000 0.920 105 D CB -0.007 40.681 40.800 -0.187 0.000 1.063 105 D HN -0.112 nan 8.370 nan 0.000 0.465 106 I N 1.044 121.297 120.570 -0.528 0.000 2.127 106 I HA -0.229 3.941 4.170 -0.001 0.000 0.241 106 I C 2.302 178.077 176.117 -0.570 0.000 1.075 106 I CA 0.953 61.821 61.300 -0.720 0.000 1.334 106 I CB -1.468 35.872 38.000 -1.101 0.000 1.040 106 I HN 0.062 nan 8.210 nan 0.000 0.405 107 F N 0.209 119.632 119.950 -0.879 0.000 2.451 107 F HA -0.126 4.401 4.527 -0.001 0.000 0.299 107 F C 2.194 177.542 175.800 -0.753 0.000 1.101 107 F CA 0.546 57.931 58.000 -1.025 0.000 1.436 107 F CB -0.944 36.909 39.000 -1.911 0.000 1.074 107 F HN 0.078 nan 8.300 nan 0.000 0.553 108 L N 0.247 121.267 121.223 -0.338 0.000 2.185 108 L HA 0.076 4.415 4.340 -0.001 0.000 0.198 108 L C 1.817 178.652 176.870 -0.058 0.000 1.079 108 L CA 1.732 56.566 54.840 -0.010 0.000 0.780 108 L CB -0.876 41.261 42.059 0.131 0.000 0.955 108 L HN -0.103 nan 8.230 nan 0.000 0.462 109 N N 0.056 118.679 118.700 -0.127 0.000 2.392 109 N HA 0.183 4.923 4.740 -0.001 0.000 0.177 109 N C 1.024 176.430 175.510 -0.174 0.000 1.066 109 N CA 0.867 53.848 53.050 -0.116 0.000 0.895 109 N CB 0.392 38.822 38.487 -0.095 0.000 0.988 109 N HN 0.475 nan 8.380 nan 0.000 0.457 110 G N 1.264 109.880 108.800 -0.308 0.000 2.642 110 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.231 110 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.231 110 G C -1.049 173.537 174.900 -0.523 0.000 1.338 110 G CA -0.603 44.247 45.100 -0.416 0.000 0.883 110 G HN 0.141 nan 8.290 nan 0.000 0.570 111 F N 0.642 120.508 119.950 -0.140 0.000 2.334 111 F HA 0.630 5.157 4.527 -0.001 0.000 0.367 111 F C 0.944 176.689 175.800 -0.092 0.000 1.115 111 F CA -0.614 57.303 58.000 -0.137 0.000 1.116 111 F CB 1.027 39.938 39.000 -0.149 0.000 1.230 111 F HN 0.367 nan 8.300 nan 0.000 0.484 112 I N 5.666 126.288 120.570 0.086 0.000 2.336 112 I HA 0.339 4.509 4.170 -0.001 0.000 0.292 112 I C -2.088 174.062 176.117 0.056 0.000 0.991 112 I CA -2.179 59.146 61.300 0.042 0.000 1.227 112 I CB 1.217 39.230 38.000 0.021 0.000 1.366 112 I HN 0.317 nan 8.210 nan 0.000 0.466 113 P HA 0.084 nan 4.420 nan 0.000 0.270 113 P C 0.303 177.626 177.300 0.039 0.000 1.221 113 P CA -0.142 62.964 63.100 0.010 0.000 0.788 113 P CB 0.568 32.232 31.700 -0.060 0.000 0.904 114 R N 0.178 120.705 120.500 0.045 0.000 2.148 114 R HA 0.008 4.348 4.340 -0.001 0.000 0.227 114 R C 0.054 176.389 176.300 0.057 0.000 1.103 114 R CA 0.744 56.880 56.100 0.060 0.000 0.983 114 R CB -0.234 30.112 30.300 0.076 0.000 0.874 114 R HN 0.275 nan 8.270 nan 0.000 0.451 115 V N 1.488 121.431 119.914 0.049 0.000 2.288 115 V HA 0.119 4.238 4.120 -0.001 0.000 0.266 115 V C -0.003 176.183 176.094 0.153 0.000 1.048 115 V CA -0.253 62.092 62.300 0.075 0.000 0.842 115 V CB 1.197 33.053 31.823 0.054 0.000 1.064 115 V HN 0.047 nan 8.190 nan 0.000 0.472 116 T N 5.203 119.854 114.554 0.163 0.000 3.064 116 T HA 0.550 4.900 4.350 -0.001 0.000 0.367 116 T C -0.791 174.026 174.700 0.195 0.000 1.202 116 T CA -0.494 61.764 62.100 0.264 0.000 1.133 116 T CB -0.224 68.742 68.868 0.163 0.000 1.074 116 T HN 0.855 nan 8.240 nan 0.000 0.519 117 N N 2.865 121.648 118.700 0.139 0.000 3.993 117 N HA 0.009 4.749 4.740 -0.001 0.000 0.204 117 N C 0.039 174.933 175.510 -1.028 0.000 1.071 117 N CA -0.615 52.259 53.050 -0.293 0.000 1.076 117 N CB 1.199 39.572 38.487 -0.190 0.000 1.644 117 N HN 0.457 nan 8.380 nan 0.000 0.650 118 Q N 1.062 119.950 119.800 -1.521 0.000 2.291 118 Q HA 0.051 4.391 4.340 -0.001 0.000 0.205 118 Q C -0.164 175.269 176.000 -0.946 0.000 0.970 118 Q CA 1.469 56.067 55.803 -2.007 0.000 0.876 118 Q CB -0.058 28.007 28.738 -1.122 0.000 0.935 118 Q HN 0.614 nan 8.270 nan 0.000 0.455 119 N N 1.188 119.542 118.700 -0.577 0.000 2.421 119 N HA 0.041 4.781 4.740 -0.001 0.000 0.201 119 N C -0.406 174.959 175.510 -0.242 0.000 1.198 119 N CA -0.072 52.787 53.050 -0.319 0.000 0.838 119 N CB -0.097 38.263 38.487 -0.211 0.000 1.011 119 N HN 0.215 nan 8.380 nan 0.000 0.463 120 L N -0.746 120.299 121.223 -0.297 0.000 2.517 120 L HA 0.039 4.378 4.340 -0.001 0.000 0.294 120 L C 0.400 177.233 176.870 -0.060 0.000 1.264 120 L CA -0.465 54.298 54.840 -0.128 0.000 0.839 120 L CB -0.706 41.334 42.059 -0.032 0.000 1.098 120 L HN 0.109 nan 8.230 nan 0.000 0.525 121 S N 0.595 116.282 115.700 -0.023 0.000 2.955 121 S HA 0.413 4.883 4.470 -0.001 0.000 0.294 121 S C -1.517 173.092 174.600 0.014 0.000 1.198 121 S CA -0.863 57.332 58.200 -0.008 0.000 1.008 121 S CB 0.192 63.390 63.200 -0.004 0.000 1.279 121 S HN 0.742 nan 8.310 nan 0.000 0.508 122 P HA -0.180 nan 4.420 nan 0.000 0.218 122 P C 1.293 178.621 177.300 0.047 0.000 1.150 122 P CA 0.880 64.007 63.100 0.044 0.000 0.841 122 P CB -0.050 31.677 31.700 0.045 0.000 0.784 123 V N -0.446 119.487 119.914 0.031 0.000 2.591 123 V HA -0.120 4.000 4.120 -0.001 0.000 0.249 123 V C 1.985 178.100 176.094 0.035 0.000 1.053 123 V CA 1.823 64.137 62.300 0.025 0.000 1.068 123 V CB -1.130 30.691 31.823 -0.002 0.000 0.689 123 V HN 0.075 nan 8.190 nan 0.000 0.462 124 E N -0.380 119.847 120.200 0.044 0.000 2.472 124 E HA 0.017 4.367 4.350 -0.001 0.000 0.196 124 E C 0.939 177.608 176.600 0.114 0.000 1.033 124 E CA 0.243 56.685 56.400 0.070 0.000 0.886 124 E CB 0.097 29.827 29.700 0.049 0.000 0.944 124 E HN 0.534 nan 8.360 nan 0.000 0.492 125 D N -1.230 119.223 120.400 0.089 0.000 2.433 125 D HA 0.011 4.650 4.640 -0.001 0.000 0.211 125 D C 0.855 177.162 176.300 0.011 0.000 1.114 125 D CA 0.600 54.636 54.000 0.060 0.000 0.837 125 D CB 0.645 41.464 40.800 0.030 0.000 0.984 125 D HN 0.176 nan 8.370 nan 0.000 0.505 126 T N -3.087 111.531 114.554 0.106 0.000 3.200 126 T HA 0.046 4.396 4.350 -0.001 0.000 0.284 126 T C 0.295 175.258 174.700 0.438 0.000 1.009 126 T CA -0.427 61.758 62.100 0.142 0.000 0.907 126 T CB -0.546 68.381 68.868 0.099 0.000 1.120 126 T HN 0.123 nan 8.240 nan 0.000 0.534 127 H N 1.753 120.995 119.070 0.287 0.000 3.067 127 H HA 0.251 4.807 4.556 -0.001 0.000 0.265 127 H C 0.988 176.489 175.328 0.288 0.000 1.234 127 H CA -0.735 55.453 56.048 0.233 0.000 1.452 127 H CB 0.697 30.549 29.762 0.150 0.000 1.527 127 H HN 0.136 nan 8.280 nan 0.000 0.486 128 L N 5.145 126.403 121.223 0.059 0.000 1.961 128 L HA -0.212 4.128 4.340 -0.001 0.000 0.210 128 L C 2.005 178.716 176.870 -0.265 0.000 1.072 128 L CA 1.571 56.251 54.840 -0.267 0.000 0.749 128 L CB -0.710 41.175 42.059 -0.290 0.000 0.889 128 L HN 0.673 nan 8.230 nan 0.000 0.432 129 L N -0.058 120.935 121.223 -0.384 0.000 2.051 129 L HA -0.307 4.032 4.340 -0.001 0.000 0.214 129 L C 2.514 179.178 176.870 -0.343 0.000 1.076 129 L CA 1.991 56.590 54.840 -0.403 0.000 0.758 129 L CB -0.850 41.002 42.059 -0.346 0.000 0.890 129 L HN 0.512 nan 8.230 nan 0.000 0.433 130 N N -0.998 117.413 118.700 -0.482 0.000 2.244 130 N HA -0.249 4.491 4.740 -0.001 0.000 0.183 130 N C 2.008 177.526 175.510 0.013 0.000 1.016 130 N CA 1.173 54.172 53.050 -0.084 0.000 0.866 130 N CB 0.071 38.722 38.487 0.273 0.000 0.980 130 N HN 0.375 nan 8.380 nan 0.000 0.430 131 Y N 1.643 121.889 120.300 -0.090 0.000 2.184 131 Y HA -0.020 4.529 4.550 -0.001 0.000 0.290 131 Y C 2.159 178.000 175.900 -0.097 0.000 1.129 131 Y CA 1.203 59.273 58.100 -0.049 0.000 1.144 131 Y CB -0.534 37.944 38.460 0.030 0.000 0.995 131 Y HN -0.030 nan 8.280 nan 0.000 0.513 132 L N -0.240 120.818 121.223 -0.274 0.000 2.201 132 L HA -0.156 4.183 4.340 -0.001 0.000 0.212 132 L C 2.622 179.436 176.870 -0.093 0.000 1.105 132 L CA 1.000 55.652 54.840 -0.314 0.000 0.775 132 L CB -0.459 41.414 42.059 -0.310 0.000 0.913 132 L HN 0.141 nan 8.230 nan 0.000 0.440 133 R N -0.329 120.138 120.500 -0.056 0.000 2.090 133 R HA -0.012 4.327 4.340 -0.001 0.000 0.219 133 R C 2.265 178.710 176.300 0.241 0.000 1.100 133 R CA 1.796 57.947 56.100 0.084 0.000 0.991 133 R CB -0.320 30.001 30.300 0.034 0.000 0.893 133 R HN 0.413 nan 8.270 nan 0.000 0.443 134 T N -3.269 111.301 114.554 0.026 0.000 3.001 134 T HA 0.067 4.416 4.350 -0.001 0.000 0.251 134 T C 0.492 174.892 174.700 -0.500 0.000 1.040 134 T CA 0.409 62.476 62.100 -0.055 0.000 0.985 134 T CB 0.092 68.956 68.868 -0.006 0.000 1.011 134 T HN 0.205 nan 8.240 nan 0.000 0.509 135 N N 1.377 119.646 118.700 -0.718 0.000 2.776 135 N HA -0.175 4.564 4.740 -0.001 0.000 0.250 135 N C -0.115 175.224 175.510 -0.285 0.000 1.112 135 N CA 0.754 53.294 53.050 -0.851 0.000 0.733 135 N CB -1.791 35.753 38.487 -1.571 0.000 1.097 135 N HN 0.862 nan 8.380 nan 0.000 0.558 136 S N -1.024 114.623 115.700 -0.089 0.000 2.579 136 S HA 0.467 4.937 4.470 -0.001 0.000 0.275 136 S C -2.257 172.430 174.600 0.144 0.000 1.345 136 S CA -1.016 57.209 58.200 0.041 0.000 1.031 136 S CB 0.982 64.232 63.200 0.083 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 0.127 0.000 1.183 137 P CA 0.149 63.320 63.100 0.118 0.000 0.763 137 P CB 0.631 32.377 31.700 0.076 0.000 0.807 138 S N 2.044 117.795 115.700 0.085 0.000 2.843 138 S HA 0.452 4.922 4.470 -0.001 0.000 0.301 138 S C 0.608 175.100 174.600 -0.180 0.000 1.206 138 S CA -0.695 57.489 58.200 -0.027 0.000 0.875 138 S CB 0.349 63.574 63.200 0.043 0.000 1.248 138 S HN 0.342 nan 8.310 nan 0.000 0.555 139 I N -1.403 118.888 120.570 -0.465 0.000 3.883 139 I HA 0.494 4.664 4.170 -0.001 0.000 0.326 139 I C -0.853 174.920 176.117 -0.573 0.000 1.283 139 I CA -0.408 60.609 61.300 -0.471 0.000 1.161 139 I CB -0.321 37.363 38.000 -0.528 0.000 1.012 139 I HN 0.248 nan 8.210 nan 0.000 0.421 140 F N 1.445 121.195 119.950 -0.332 0.000 2.379 140 F HA 0.596 5.122 4.527 -0.001 0.000 0.332 140 F C 0.217 175.832 175.800 -0.308 0.000 1.096 140 F CA -0.888 56.858 58.000 -0.423 0.000 1.105 140 F CB 1.295 39.770 39.000 -0.875 0.000 1.189 140 F HN -0.325 nan 8.300 nan 0.000 0.515 141 V N 1.889 121.865 119.914 0.103 0.000 2.577 141 V HA 0.371 4.491 4.120 -0.001 0.000 0.303 141 V C -0.458 175.746 176.094 0.184 0.000 1.042 141 V CA -0.741 61.627 62.300 0.113 0.000 0.872 141 V CB 1.861 33.730 31.823 0.077 0.000 0.998 141 V HN 0.818 nan 8.190 nan 0.000 0.423 142 S N 3.065 118.860 115.700 0.157 0.000 2.585 142 S HA 0.832 5.301 4.470 -0.001 0.000 0.277 142 S C 0.126 174.736 174.600 0.017 0.000 1.241 142 S CA -0.464 57.809 58.200 0.122 0.000 1.041 142 S CB 1.674 64.938 63.200 0.105 0.000 0.987 142 S HN 1.014 nan 8.310 nan 0.000 0.512 143 T N -1.091 113.490 114.554 0.043 0.000 2.843 143 T HA 0.687 5.036 4.350 -0.001 0.000 0.302 143 T C -0.760 173.932 174.700 -0.014 0.000 1.232 143 T CA -0.744 61.365 62.100 0.015 0.000 1.009 143 T CB 1.789 70.733 68.868 0.127 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 -0.007 0.000 2.861 144 T HA 0.524 4.873 4.350 -0.001 0.000 0.287 144 T C -0.221 174.496 174.700 0.028 0.000 1.003 144 T CA -0.755 61.342 62.100 -0.006 0.000 0.977 144 T CB 0.994 69.886 68.868 0.040 0.000 0.996 144 T HN 0.707 nan 8.240 nan 0.000 0.448 145 R N 1.849 122.368 120.500 0.031 0.000 2.698 145 R HA 0.412 4.752 4.340 -0.001 0.000 0.266 145 R C 0.334 176.655 176.300 0.034 0.000 1.026 145 R CA -0.181 55.943 56.100 0.039 0.000 1.102 145 R CB 0.317 30.644 30.300 0.044 0.000 0.978 145 R HN 0.693 nan 8.270 nan 0.000 0.436 146 A N 3.472 126.304 122.820 0.020 0.000 2.354 146 A HA 0.290 4.609 4.320 -0.001 0.000 0.269 146 A C -0.119 177.388 177.584 -0.128 0.000 1.109 146 A CA -0.424 51.577 52.037 -0.061 0.000 0.800 146 A CB 0.541 19.527 19.000 -0.024 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 -0.289 0.000 2.407 147 R HA 0.576 4.916 4.340 -0.001 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 -0.076 0.000 1.099 147 R HN 0.739 nan 8.270 nan 0.000 0.459 148 Y N 0.691 121.021 120.300 0.050 0.000 2.553 148 Y HA 0.209 4.759 4.550 -0.001 0.000 0.347 148 Y C 0.283 176.207 175.900 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 39.881 38.460 0.047 0.000 1.284 148 Y HN 0.660 nan 8.280 nan 0.000 0.466 149 N N 0.017 118.835 118.700 0.196 0.000 2.366 149 N HA 0.041 4.780 4.740 -0.001 0.000 0.277 149 N C -0.094 175.485 175.510 0.115 0.000 1.275 149 N CA -0.555 52.568 53.050 0.121 0.000 0.964 149 N CB 0.163 38.705 38.487 0.091 0.000 1.167 149 N HN 0.621 nan 8.380 nan 0.000 0.568 150 N N -0.959 117.787 118.700 0.077 0.000 2.551 150 N HA 0.041 4.780 4.740 -0.001 0.000 0.199 150 N C 0.449 175.990 175.510 0.052 0.000 1.277 150 N CA 0.360 53.445 53.050 0.059 0.000 0.870 150 N CB -0.145 38.368 38.487 0.043 0.000 1.028 150 N HN 0.518 nan 8.380 nan 0.000 0.452 151 L N -1.615 119.647 121.223 0.066 0.000 2.817 151 L HA 0.354 4.694 4.340 -0.001 0.000 0.248 151 L C 0.960 177.863 176.870 0.056 0.000 1.133 151 L CA 0.205 55.078 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 1.158 110.004 108.800 0.077 0.000 2.141 152 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.231 152 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.231 152 G C 0.022 175.015 174.900 0.156 0.000 0.984 152 G CA -0.272 44.852 45.100 0.040 0.000 0.660 152 G HN 0.171 nan 8.290 nan 0.000 0.525 153 L N 0.856 122.211 121.223 0.219 0.000 2.292 153 L HA 0.519 4.858 4.340 -0.001 0.000 0.284 153 L C 0.827 177.893 176.870 0.328 0.000 1.065 153 L CA -0.784 54.204 54.840 0.245 0.000 0.806 153 L CB 1.415 43.558 42.059 0.140 0.000 1.175 153 L HN 0.362 nan 8.230 nan 0.000 0.431 154 E N 4.522 124.900 120.200 0.296 0.000 2.376 154 E HA 0.300 4.650 4.350 -0.001 0.000 0.266 154 E C -0.686 175.887 176.600 -0.044 0.000 1.009 154 E CA -0.304 56.064 56.400 -0.053 0.000 0.902 154 E CB 0.755 30.402 29.700 -0.089 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 -0.120 0.000 3.067 155 I HA 0.464 4.633 4.170 -0.001 0.000 0.312 155 I C -0.251 175.842 176.117 -0.039 0.000 1.073 155 I CA -1.213 60.066 61.300 -0.035 0.000 1.016 155 I CB 1.802 39.799 38.000 -0.005 0.000 1.227 155 I HN 0.271 nan 8.210 nan 0.000 0.456 156 T N 4.120 118.679 114.554 0.008 0.000 2.905 156 T HA 0.175 4.525 4.350 -0.001 0.000 0.299 156 T C -2.188 172.540 174.700 0.046 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 0.029 0.000 0.987 156 T HN 0.522 nan 8.240 nan 0.000 0.535 157 P HA 0.240 nan 4.420 nan 0.000 0.286 157 P C -0.744 176.702 177.300 0.243 0.000 1.292 157 P CA -1.223 61.977 63.100 0.168 0.000 0.842 157 P CB 0.792 32.614 31.700 0.203 0.000 1.207 158 W N 1.422 122.782 121.300 0.100 0.000 2.347 158 W HA 0.142 4.802 4.660 -0.001 0.000 0.333 158 W C -0.849 175.709 176.519 0.064 0.000 1.383 158 W CA 1.353 58.728 57.345 0.049 0.000 1.283 158 W CB -0.082 29.402 29.460 0.041 0.000 1.253 158 W HN 0.168 nan 8.180 nan 0.000 0.563 159 T N 8.616 122.786 114.554 -0.640 0.000 2.861 159 T HA 0.318 4.668 4.350 -0.001 0.000 0.287 159 T C -2.512 171.360 174.700 -1.381 0.000 1.003 159 T CA -1.439 60.111 62.100 -0.917 0.000 0.977 159 T CB 1.671 70.169 68.868 -0.615 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 0.377 177.276 177.300 -0.667 0.000 1.200 160 P CA -0.009 62.524 63.100 -0.945 0.000 0.772 160 P CB 0.453 31.808 31.700 -0.576 0.000 0.855 161 H N 0.031 118.845 119.070 -0.427 0.000 2.462 161 H HA -0.080 4.476 4.556 -0.001 0.000 0.292 161 H C 1.690 176.890 175.328 -0.213 0.000 1.049 161 H CA 1.310 57.177 56.048 -0.302 0.000 1.334 161 H CB 0.080 29.715 29.762 -0.212 0.000 1.404 161 H HN 0.433 nan 8.280 nan 0.000 0.544 162 S N 0.394 116.067 115.700 -0.046 0.000 2.603 162 S HA 0.133 4.603 4.470 -0.001 0.000 0.220 162 S C 2.195 176.734 174.600 -0.101 0.000 0.967 162 S CA 0.224 58.406 58.200 -0.029 0.000 0.920 162 S CB 0.127 63.358 63.200 0.052 0.000 0.773 162 S HN 0.442 nan 8.310 nan 0.000 0.529 163 A N 3.259 125.939 122.820 -0.234 0.000 1.971 163 A HA -0.249 4.071 4.320 -0.001 0.000 0.222 163 A C 1.829 179.301 177.584 -0.186 0.000 1.182 163 A CA 2.082 53.931 52.037 -0.314 0.000 0.649 163 A CB -1.148 17.488 19.000 -0.608 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 -0.137 0.000 2.461 164 N HA 0.047 4.786 4.740 -0.001 0.000 0.188 164 N C -0.687 174.807 175.510 -0.028 0.000 1.134 164 N CA 0.236 53.244 53.050 -0.070 0.000 0.878 164 N CB -0.024 38.426 38.487 -0.063 0.000 0.972 164 N HN 0.637 nan 8.380 nan 0.000 0.456 165 N N 1.290 119.972 118.700 -0.029 0.000 2.417 165 N HA 0.284 5.024 4.740 -0.001 0.000 0.274 165 N C -0.622 174.885 175.510 -0.006 0.000 0.987 165 N CA -0.748 52.294 53.050 -0.014 0.000 0.912 165 N CB 0.875 39.352 38.487 -0.018 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 4.474 4.740 -0.001 0.000 0.167 166 N C -0.668 174.814 175.510 -0.047 0.000 0.858 166 N CA 0.669 53.697 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 -0.001 0.000 0.291 167 I C 0.426 176.539 176.117 -0.007 0.000 1.031 167 I CA -0.022 61.206 61.300 -0.119 0.000 1.293 167 I CB 0.508 38.386 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 -0.001 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 2.216 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 4.601 125.103 120.300 0.336 0.000 2.468 169 Y HA 0.536 5.086 4.550 -0.001 0.000 0.342 169 Y C -0.109 175.853 175.900 0.103 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 3.029 123.545 120.500 0.026 0.000 2.396 170 R HA 0.337 4.677 4.340 -0.001 0.000 0.292 170 R C -1.716 174.373 176.300 -0.352 0.000 1.240 170 R CA -0.475 55.401 56.100 -0.373 0.000 1.270 170 R CB 0.011 30.021 30.300 -0.482 0.000 1.108 170 R HN 0.689 nan 8.270 nan 0.000 0.573 171 Y N 1.266 121.497 120.300 -0.115 0.000 2.346 171 Y HA 0.055 4.605 4.550 -0.001 0.000 0.330 171 Y C 0.674 176.505 175.900 -0.114 0.000 1.178 171 Y CA 0.117 58.208 58.100 -0.014 0.000 1.331 171 Y CB 0.803 39.393 38.460 0.216 0.000 1.253 171 Y HN 0.444 nan 8.280 nan 0.000 0.529 172 E N 3.806 124.044 120.200 0.063 0.000 2.133 172 E HA 0.548 4.898 4.350 -0.001 0.000 0.274 172 E C -1.566 175.018 176.600 -0.027 0.000 0.930 172 E CA -0.456 55.898 56.400 -0.077 0.000 0.770 172 E CB 0.676 30.317 29.700 -0.098 0.000 1.104 172 E HN 0.598 nan 8.360 nan 0.000 0.403 173 I N 4.006 124.479 120.570 -0.161 0.000 2.608 173 I HA 0.399 4.569 4.170 -0.001 0.000 0.295 173 I C -1.167 174.763 176.117 -0.311 0.000 1.049 173 I CA -0.725 60.537 61.300 -0.063 0.000 1.063 173 I CB 1.610 39.604 38.000 -0.009 0.000 1.248 173 I HN 0.486 nan 8.210 nan 0.000 0.424 174 F N 4.429 124.546 119.950 0.278 0.000 2.659 174 F HA 0.765 5.292 4.527 -0.001 0.000 0.342 174 F C 0.045 176.032 175.800 0.312 0.000 1.168 174 F CA -0.382 57.803 58.000 0.309 0.000 1.003 174 F CB 1.759 41.011 39.000 0.420 0.000 1.267 174 F HN 0.463 nan 8.300 nan 0.000 0.463 175 A N 4.013 126.976 122.820 0.237 0.000 2.566 175 A HA 0.956 5.276 4.320 -0.001 0.000 0.292 175 A C -3.056 174.517 177.584 -0.019 0.000 1.112 175 A CA -1.821 50.137 52.037 -0.132 0.000 0.707 175 A CB 2.209 20.846 19.000 -0.605 0.000 1.302 175 A HN 0.262 nan 8.150 nan 0.000 0.409 176 P HA 0.480 nan 4.420 nan 0.000 0.284 176 P C 0.740 178.108 177.300 0.114 0.000 1.253 176 P CA 1.438 64.534 63.100 -0.006 0.000 0.800 176 P CB 1.215 32.885 31.700 -0.051 0.000 0.961 177 G N 1.644 110.522 108.800 0.130 0.000 2.539 177 G HA2 0.254 4.214 3.960 -0.001 0.000 0.256 177 G HA3 0.254 4.214 3.960 -0.001 0.000 0.256 177 G C 0.024 174.940 174.900 0.026 0.000 1.233 177 G CA 0.441 45.625 45.100 0.141 0.000 0.936 177 G HN 1.275 nan 8.290 nan 0.000 0.571 178 G N -2.128 106.582 108.800 -0.149 0.000 2.697 178 G HA2 0.365 4.325 3.960 -0.001 0.000 0.686 178 G HA3 0.365 4.325 3.960 -0.001 0.000 0.686 178 G C -0.503 174.231 174.900 -0.277 0.000 1.179 178 G CA 0.009 44.664 45.100 -0.741 0.000 0.765 178 G HN 1.573 nan 8.290 nan 0.000 0.649 179 I N 1.249 121.672 120.570 -0.245 0.000 2.395 179 I HA 0.236 4.405 4.170 -0.001 0.000 0.289 179 I C 0.230 176.282 176.117 -0.108 0.000 1.023 179 I CA -0.441 60.799 61.300 -0.099 0.000 1.350 179 I CB 1.491 39.462 38.000 -0.048 0.000 1.409 179 I HN 0.479 nan 8.210 nan 0.000 0.507 180 D N 7.283 127.646 120.400 -0.061 0.000 2.453 180 D HA 0.100 4.740 4.640 -0.001 0.000 0.223 180 D C 1.156 177.435 176.300 -0.035 0.000 1.183 180 D CA -0.171 53.807 54.000 -0.036 0.000 0.933 180 D CB 0.689 41.489 40.800 -0.001 0.000 1.038 180 D HN 0.301 nan 8.370 nan 0.000 0.513 181 I N 3.539 124.108 120.570 -0.001 0.000 2.163 181 I HA -0.279 3.890 4.170 -0.001 0.000 0.243 181 I C 2.098 178.273 176.117 0.097 0.000 1.085 181 I CA 0.976 62.337 61.300 0.101 0.000 1.347 181 I CB -1.218 36.833 38.000 0.085 0.000 1.044 181 I HN 0.453 nan 8.210 nan 0.000 0.408 182 N N 1.563 120.283 118.700 0.032 0.000 2.104 182 N HA -0.167 4.572 4.740 -0.001 0.000 0.190 182 N C 1.687 177.188 175.510 -0.014 0.000 1.024 182 N CA 2.047 55.108 53.050 0.018 0.000 0.853 182 N CB -0.105 38.388 38.487 0.009 0.000 1.008 182 N HN 0.317 nan 8.380 nan 0.000 0.424 183 A N -1.161 121.641 122.820 -0.030 0.000 2.072 183 A HA 0.131 4.451 4.320 -0.001 0.000 0.216 183 A C 2.161 179.617 177.584 -0.214 0.000 1.156 183 A CA 1.108 53.126 52.037 -0.033 0.000 0.701 183 A CB -0.259 18.792 19.000 0.086 0.000 0.816 183 A HN 0.363 nan 8.150 nan 0.000 0.458 184 S N -0.997 114.502 115.700 -0.334 0.000 2.439 184 S HA 0.312 4.781 4.470 -0.001 0.000 0.224 184 S C 0.037 174.099 174.600 -0.897 0.000 1.029 184 S CA 0.284 58.048 58.200 -0.727 0.000 0.946 184 S CB -0.125 62.546 63.200 -0.882 0.000 0.797 184 S HN 0.443 nan 8.310 nan 0.000 0.504 185 F N 0.507 120.350 119.950 -0.179 0.000 2.611 185 F HA 0.587 5.114 4.527 -0.001 0.000 0.324 185 F C 0.416 176.095 175.800 -0.201 0.000 1.061 185 F CA -1.211 56.674 58.000 -0.191 0.000 0.954 185 F CB 1.117 40.011 39.000 -0.176 0.000 1.301 185 F HN -0.176 nan 8.300 nan 0.000 0.482 186 S N 0.543 116.209 115.700 -0.056 0.000 2.617 186 S HA 0.481 4.950 4.470 -0.001 0.000 0.269 186 S C -0.179 174.342 174.600 -0.131 0.000 1.292 186 S CA -0.559 57.512 58.200 -0.216 0.000 1.010 186 S CB 0.794 63.639 63.200 -0.593 0.000 0.944 186 S HN 0.665 nan 8.310 nan 0.000 0.536 187 R N 1.534 121.973 120.500 -0.102 0.000 2.500 187 R HA 0.261 4.600 4.340 -0.001 0.000 0.275 187 R C 0.279 176.615 176.300 0.059 0.000 1.051 187 R CA 0.246 56.342 56.100 -0.006 0.000 1.088 187 R CB 0.252 30.559 30.300 0.012 0.000 1.063 187 R HN 0.926 nan 8.270 nan 0.000 0.511 188 N N 1.224 120.023 118.700 0.165 0.000 2.740 188 N HA -0.249 4.490 4.740 -0.001 0.000 0.248 188 N C -1.981 173.599 175.510 0.117 0.000 1.062 188 N CA 1.234 54.470 53.050 0.310 0.000 0.704 188 N CB -1.079 37.542 38.487 0.222 0.000 0.968 188 N HN 0.652 nan 8.380 nan 0.000 0.547 189 H N -0.522 118.212 119.070 -0.560 0.000 2.996 189 H HA 0.398 4.953 4.556 -0.001 0.000 0.368 189 H C -0.333 174.263 175.328 -1.219 0.000 1.185 189 H CA -0.717 54.840 56.048 -0.818 0.000 1.160 189 H CB 0.828 30.226 29.762 -0.606 0.000 1.820 189 H HN 0.300 nan 8.280 nan 0.000 0.547 190 N N 2.847 120.989 118.700 -0.930 0.000 2.407 190 N HA -0.022 4.718 4.740 -0.001 0.000 0.250 190 N C -2.059 173.192 175.510 -0.431 0.000 1.236 190 N CA -0.591 52.070 53.050 -0.648 0.000 0.879 190 N CB 1.005 39.364 38.487 -0.213 0.000 1.088 190 N HN 0.344 nan 8.380 nan 0.000 0.450 191 P HA 0.210 nan 4.420 nan 0.000 0.249 191 P C -0.748 176.464 177.300 -0.147 0.000 1.544 191 P CA -0.222 62.696 63.100 -0.302 0.000 0.932 191 P CB -0.513 31.000 31.700 -0.312 0.000 1.524 192 F N -0.855 118.997 119.950 -0.164 0.000 2.866 192 F HA -0.189 4.338 4.527 -0.001 0.000 0.254 192 F C -1.360 174.338 175.800 -0.171 0.000 1.009 192 F CA -0.469 57.454 58.000 -0.129 0.000 0.907 192 F CB -2.170 36.766 39.000 -0.107 0.000 0.859 192 F HN 0.188 nan 8.300 nan 0.000 0.842 193 P HA 0.135 nan 4.420 nan 0.000 0.278 193 P C -0.072 177.165 177.300 -0.106 0.000 1.258 193 P CA -0.514 62.495 63.100 -0.152 0.000 0.811 193 P CB 0.829 32.385 31.700 -0.241 0.000 1.063 194 N N 1.493 120.080 118.700 -0.189 0.000 2.498 194 N HA -0.059 4.681 4.740 -0.001 0.000 0.277 194 N C 1.223 176.651 175.510 -0.137 0.000 1.208 194 N CA 0.353 53.267 53.050 -0.226 0.000 1.029 194 N CB -0.135 37.976 38.487 -0.627 0.000 1.403 194 N HN 0.169 nan 8.380 nan 0.000 0.500 195 Q N 1.239 121.013 119.800 -0.043 0.000 2.268 195 Q HA -0.233 4.106 4.340 -0.001 0.000 0.213 195 Q C 0.140 176.130 176.000 -0.016 0.000 0.995 195 Q CA 1.588 57.385 55.803 -0.009 0.000 0.901 195 Q CB -0.141 28.607 28.738 0.018 0.000 0.921 195 Q HN 0.680 nan 8.270 nan 0.000 0.421 196 D N 0.770 121.156 120.400 -0.023 0.000 2.352 196 D HA -0.003 4.637 4.640 -0.001 0.000 0.232 196 D C 0.179 176.446 176.300 -0.057 0.000 1.055 196 D CA 0.242 54.234 54.000 -0.012 0.000 0.891 196 D CB -0.093 40.729 40.800 0.038 0.000 0.897 196 D HN 0.295 nan 8.370 nan 0.000 0.529 197 E N 0.458 120.598 120.200 -0.101 0.000 2.343 197 E HA 0.211 4.560 4.350 -0.001 0.000 0.269 197 E C -0.660 175.904 176.600 -0.059 0.000 1.047 197 E CA -0.457 55.875 56.400 -0.113 0.000 0.874 197 E CB 0.689 30.289 29.700 -0.166 0.000 1.033 197 E HN -0.138 nan 8.360 nan 0.000 0.409 198 I N 3.808 124.351 120.570 -0.046 0.000 2.439 198 I HA 0.178 4.347 4.170 -0.001 0.000 0.285 198 I C -0.476 175.568 176.117 -0.122 0.000 1.021 198 I CA -0.537 60.705 61.300 -0.097 0.000 1.091 198 I CB 1.280 39.248 38.000 -0.052 0.000 1.242 198 I HN 0.464 nan 8.210 nan 0.000 0.439 199 T N 6.526 120.969 114.554 -0.185 0.000 2.837 199 T HA 0.574 4.924 4.350 -0.001 0.000 0.285 199 T C -0.423 174.141 174.700 -0.226 0.000 0.984 199 T CA -0.181 61.872 62.100 -0.080 0.000 1.049 199 T CB 0.741 69.590 68.868 -0.031 0.000 0.947 199 T HN 0.112 nan 8.240 nan 0.000 0.472 200 F N 3.869 123.882 119.950 0.105 0.000 2.382 200 F HA 0.368 4.894 4.527 -0.001 0.000 0.361 200 F C -2.277 173.577 175.800 0.090 0.000 1.109 200 F CA -2.651 55.398 58.000 0.082 0.000 1.031 200 F CB 1.466 40.466 39.000 0.001 0.000 1.234 200 F HN 0.288 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 -0.110 0.000 1.226 201 P CA 0.590 63.725 63.100 0.059 0.000 0.765 201 P CB 0.989 32.777 31.700 0.148 0.000 0.835 202 G N 2.401 111.073 108.800 -0.214 0.000 2.176 202 G HA2 0.022 3.982 3.960 -0.001 0.000 0.253 202 G HA3 0.022 3.982 3.960 -0.001 0.000 0.253 202 G C 0.583 175.394 174.900 -0.148 0.000 0.979 202 G CA 0.234 45.177 45.100 -0.261 0.000 0.641 202 G HN 0.981 nan 8.290 nan 0.000 0.530 203 G N -1.002 107.774 108.800 -0.041 0.000 2.642 203 G HA2 0.119 4.079 3.960 -0.001 0.000 0.231 203 G HA3 0.119 4.079 3.960 -0.001 0.000 0.231 203 G C -0.297 174.584 174.900 -0.032 0.000 1.338 203 G CA 0.119 45.226 45.100 0.010 0.000 0.883 203 G HN 1.438 nan 8.290 nan 0.000 0.570 204 I N 0.211 120.767 120.570 -0.023 0.000 2.686 204 I HA 0.487 4.656 4.170 -0.001 0.000 0.295 204 I C 0.561 176.705 176.117 0.045 0.000 1.114 204 I CA -0.866 60.385 61.300 -0.082 0.000 1.038 204 I CB 2.178 40.088 38.000 -0.151 0.000 1.238 204 I HN 0.572 nan 8.210 nan 0.000 0.420 205 R N 4.817 125.432 120.500 0.191 0.000 2.490 205 R HA 0.266 4.606 4.340 -0.001 0.000 0.278 205 R C -1.697 174.663 176.300 0.100 0.000 1.069 205 R CA -1.478 54.715 56.100 0.154 0.000 1.080 205 R CB 0.419 30.831 30.300 0.186 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 0.633 177.868 177.300 -0.108 0.000 1.150 206 P CA 1.433 64.462 63.100 -0.118 0.000 0.843 206 P CB -0.006 31.611 31.700 -0.139 0.000 0.787 207 E N -1.115 118.953 120.200 -0.219 0.000 2.396 207 E HA -0.172 4.178 4.350 -0.001 0.000 0.200 207 E C 0.739 177.080 176.600 -0.433 0.000 1.023 207 E CA 0.894 57.063 56.400 -0.385 0.000 0.857 207 E CB -1.000 28.340 29.700 -0.599 0.000 0.775 207 E HN 0.264 nan 8.360 nan 0.000 0.525 208 F N 0.820 120.805 119.950 0.059 0.000 2.695 208 F HA 0.342 4.869 4.527 -0.000 0.000 0.303 208 F C 0.687 176.714 175.800 0.379 0.000 1.091 208 F CA -0.336 57.785 58.000 0.202 0.000 1.300 208 F CB 0.474 39.509 39.000 0.058 0.000 1.071 208 F HN -0.110 nan 8.300 nan 0.000 0.578 209 I N 0.724 121.515 120.570 0.369 0.000 2.291 209 I HA 0.230 4.399 4.170 -0.001 0.000 0.290 209 I C 1.426 177.580 176.117 0.062 0.000 1.050 209 I CA -0.212 61.231 61.300 0.237 0.000 1.245 209 I CB 1.297 39.399 38.000 0.170 0.000 1.405 209 I HN 0.029 nan 8.210 nan 0.000 0.478 210 R N 4.123 124.509 120.500 -0.189 0.000 2.062 210 R HA -0.025 4.315 4.340 -0.001 0.000 0.229 210 R C 0.654 176.770 176.300 -0.307 0.000 1.128 210 R CA 1.351 57.032 56.100 -0.698 0.000 0.960 210 R CB 0.342 29.984 30.300 -1.096 0.000 0.855 210 R HN 0.812 nan 8.270 nan 0.000 0.432 211 S N -2.525 113.162 115.700 -0.021 0.000 2.727 211 S HA 0.456 4.925 4.470 -0.001 0.000 0.278 211 S C -0.840 173.920 174.600 0.268 0.000 1.186 211 S CA -0.676 57.641 58.200 0.196 0.000 0.836 211 S CB 2.091 65.360 63.200 0.114 0.000 1.186 211 S HN 0.046 nan 8.310 nan 0.000 0.499 212 T N 0.340 115.035 114.554 0.234 0.000 2.957 212 T HA 0.532 4.882 4.350 -0.001 0.000 0.336 212 T C -2.362 172.476 174.700 0.231 0.000 1.462 212 T CA -0.450 61.619 62.100 -0.052 0.000 1.073 212 T CB 0.806 69.257 68.868 -0.696 0.000 1.319 212 T HN 0.521 nan 8.240 nan 0.000 0.485 213 Y N 2.291 122.553 120.300 -0.064 0.000 2.320 213 Y HA 0.477 5.027 4.550 -0.001 0.000 0.334 213 Y C 0.653 176.477 175.900 -0.126 0.000 1.055 213 Y CA -1.628 56.392 58.100 -0.134 0.000 1.143 213 Y CB 1.230 39.517 38.460 -0.289 0.000 1.193 213 Y HN 0.659 nan 8.280 nan 0.000 0.477 214 E N 3.729 123.942 120.200 0.020 0.000 2.081 214 E HA 0.284 4.634 4.350 -0.001 0.000 0.281 214 E C -1.713 174.758 176.600 -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 30.269 29.700 0.188 0.000 1.085 214 E HN 0.516 nan 8.360 nan 0.000 0.398 215 Y N 2.464 122.739 120.300 -0.043 0.000 2.361 215 Y HA 0.301 4.851 4.550 -0.001 0.000 0.332 215 Y C -0.021 176.025 175.900 0.243 0.000 1.101 215 Y CA -0.471 57.684 58.100 0.091 0.000 1.137 215 Y CB 1.538 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 2.489 121.634 119.070 0.126 0.000 2.970 216 H HA 0.208 4.764 4.556 -0.001 0.000 0.315 216 H C -0.622 174.754 175.328 0.080 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 -0.001 0.000 0.249 217 N C 1.062 176.632 175.510 0.099 0.000 1.047 217 N CA 0.754 53.856 53.050 0.087 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 -1.106 107.770 108.800 0.127 0.000 2.162 218 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.260 218 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.260 218 G C -0.218 174.838 174.900 0.259 0.000 0.976 218 G CA 0.608 45.777 45.100 0.115 0.000 0.655 218 G HN 0.556 nan 8.290 nan 0.000 0.533 219 E N -0.294 120.086 120.200 0.300 0.000 2.176 219 E HA 0.546 4.896 4.350 -0.001 0.000 0.267 219 E C 0.545 177.224 176.600 0.132 0.000 0.893 219 E CA -0.955 55.577 56.400 0.220 0.000 0.761 219 E CB 1.431 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 -0.001 0.000 0.286 220 I C 0.810 176.759 176.117 -0.281 0.000 1.175 220 I CA 0.305 61.364 61.300 -0.402 0.000 1.429 220 I CB 0.557 38.264 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 4.342 4.120 -0.001 0.000 0.245 221 V C 0.542 176.461 176.094 -0.291 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 -0.550 0.000 0.906 221 V HN 0.791 nan 8.190 nan 0.000 0.464 222 R N -0.622 119.706 120.500 -0.288 0.000 2.692 222 R HA 0.559 4.899 4.340 -0.001 0.000 0.269 222 R C -2.146 173.983 176.300 -0.286 0.000 1.030 222 R CA -0.609 55.298 56.100 -0.321 0.000 0.882 222 R CB 2.082 32.143 30.300 -0.398 0.000 1.250 222 R HN 0.131 nan 8.270 nan 0.000 0.465 223 I N 2.570 122.949 120.570 -0.319 0.000 2.439 223 I HA 0.328 4.497 4.170 -0.001 0.000 0.283 223 I C -1.114 174.946 176.117 -0.096 0.000 1.023 223 I CA -0.573 60.663 61.300 -0.108 0.000 1.100 223 I CB 1.320 39.260 38.000 -0.100 0.000 1.238 223 I HN 0.492 nan 8.210 nan 0.000 0.445 224 W N 6.980 128.353 121.300 0.121 0.000 2.381 224 W HA 0.551 5.210 4.660 -0.001 0.000 0.329 224 W C -0.189 176.454 176.519 0.206 0.000 1.157 224 W CA -0.412 57.045 57.345 0.186 0.000 1.240 224 W CB 1.015 30.585 29.460 0.183 0.000 1.199 224 W HN 0.094 nan 8.180 nan 0.000 0.579 225 I N 3.024 123.785 120.570 0.318 0.000 2.509 225 I HA 0.132 4.302 4.170 -0.001 0.000 0.293 225 I C -0.506 175.403 176.117 -0.347 0.000 1.020 225 I CA -1.050 60.173 61.300 -0.128 0.000 1.088 225 I CB 1.626 39.333 38.000 -0.489 0.000 1.267 225 I HN 0.373 nan 8.210 nan 0.000 0.430 226 N N 8.699 127.053 118.700 -0.576 0.000 2.500 226 N HA 0.274 5.014 4.740 -0.001 0.000 0.236 226 N C -1.607 173.712 175.510 -0.319 0.000 1.022 226 N CA -2.205 50.428 53.050 -0.695 0.000 0.935 226 N CB 1.256 39.088 38.487 -1.092 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 0.055 177.389 177.300 0.056 0.000 1.148 227 P CA 1.207 64.302 63.100 -0.007 0.000 0.822 227 P CB 0.342 32.148 31.700 0.176 0.000 0.784 228 N N -0.818 117.902 118.700 0.033 0.000 2.449 228 N HA -0.020 4.719 4.740 -0.001 0.000 0.191 228 N C 0.433 175.921 175.510 -0.036 0.000 1.161 228 N CA -0.101 52.954 53.050 0.009 0.000 0.863 228 N CB -0.580 37.925 38.487 0.029 0.000 0.980 228 N HN 0.167 nan 8.380 nan 0.000 0.458 229 F N 1.766 121.614 119.950 -0.170 0.000 2.607 229 F HA -0.074 4.452 4.527 -0.001 0.000 0.374 229 F C 1.754 177.466 175.800 -0.146 0.000 1.104 229 F CA -0.654 57.243 58.000 -0.171 0.000 1.296 229 F CB 0.579 39.497 39.000 -0.136 0.000 1.085 229 F HN -0.132 nan 8.300 nan 0.000 0.584 230 I N 3.400 123.330 120.570 -1.068 0.000 2.181 230 I HA -0.325 3.844 4.170 -0.001 0.000 0.247 230 I C 0.806 176.548 176.117 -0.625 0.000 1.081 230 I CA 1.757 62.542 61.300 -0.858 0.000 1.340 230 I CB -0.608 36.848 38.000 -0.907 0.000 1.036 230 I HN 0.663 nan 8.210 nan 0.000 0.417 231 N N -0.296 117.951 118.700 -0.755 0.000 2.841 231 N HA 0.269 5.009 4.740 -0.001 0.000 0.257 231 N C -2.074 173.471 175.510 0.058 0.000 1.396 231 N CA -2.215 50.694 53.050 -0.235 0.000 0.823 231 N CB 0.770 39.161 38.487 -0.160 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 1.363 178.741 177.300 0.129 0.000 1.144 232 P CA 0.940 64.127 63.100 0.145 0.000 0.800 232 P CB 0.226 31.981 31.700 0.092 0.000 0.772 233 S N -0.322 115.425 115.700 0.079 0.000 2.419 233 S HA -0.166 4.303 4.470 -0.001 0.000 0.235 233 S C 1.835 176.479 174.600 0.073 0.000 1.019 233 S CA 2.054 60.291 58.200 0.061 0.000 0.982 233 S CB -1.751 61.467 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 0.097 0.000 3.086 234 T HA 0.326 4.676 4.350 -0.001 0.000 0.250 234 T C 1.623 176.369 174.700 0.076 0.000 1.074 234 T CA -0.022 62.122 62.100 0.073 0.000 0.988 234 T CB -0.473 68.422 68.868 0.044 0.000 0.988 234 T HN 0.387 nan 8.240 nan 0.000 0.530 235 L N 1.035 122.330 121.223 0.121 0.000 2.263 235 L HA -0.111 4.228 4.340 -0.001 0.000 0.216 235 L C 2.667 179.611 176.870 0.124 0.000 1.111 235 L CA 1.206 56.113 54.840 0.112 0.000 0.773 235 L CB -0.742 41.437 42.059 0.201 0.000 0.906 235 L HN 0.361 nan 8.230 nan 0.000 0.439 236 N N 0.495 119.261 118.700 0.110 0.000 2.106 236 N HA -0.176 4.564 4.740 -0.001 0.000 0.188 236 N C 1.229 176.785 175.510 0.077 0.000 1.029 236 N CA 1.322 54.429 53.050 0.094 0.000 0.848 236 N CB -0.061 38.468 38.487 0.070 0.000 1.007 236 N HN 0.243 nan 8.380 nan 0.000 0.423 237 D N -0.096 120.341 120.400 0.060 0.000 2.403 237 D HA -0.060 4.580 4.640 -0.001 0.000 0.227 237 D C -0.083 176.265 176.300 0.080 0.000 0.995 237 D CA 0.170 54.205 54.000 0.059 0.000 0.928 237 D CB -0.254 40.570 40.800 0.039 0.000 0.887 237 D HN 0.051 nan 8.370 nan 0.000 0.529 238 V N 2.584 122.549 119.914 0.085 0.000 2.416 238 V HA -0.060 4.059 4.120 -0.001 0.000 0.267 238 V C 1.052 177.224 176.094 0.130 0.000 1.007 238 V CA -0.110 62.257 62.300 0.111 0.000 1.102 238 V CB -0.570 31.316 31.823 0.105 0.000 1.035 238 V HN 0.178 nan 8.190 nan 0.000 0.473 239 S N 4.153 119.946 115.700 0.154 0.000 2.596 239 S HA 0.741 5.211 4.470 -0.001 0.000 0.260 239 S C 0.356 175.060 174.600 0.174 0.000 1.336 239 S CA 0.043 58.335 58.200 0.153 0.000 0.993 239 S CB 1.541 64.847 63.200 0.176 0.000 0.923 239 S HN 1.517 nan 8.310 nan 0.000 0.567 240 G N -0.228 108.633 108.800 0.101 0.000 2.347 240 G HA2 0.446 4.405 3.960 -0.001 0.000 0.303 240 G HA3 0.446 4.405 3.960 -0.001 0.000 0.303 240 G C -3.489 171.372 174.900 -0.065 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 0.377 nan 4.420 nan 0.000 0.269 241 P C 0.330 177.578 177.300 -0.087 0.000 1.215 241 P CA -0.157 62.884 63.100 -0.099 0.000 0.780 241 P CB 0.693 32.311 31.700 -0.137 0.000 0.898 242 S N 1.283 116.950 115.700 -0.054 0.000 2.601 242 S HA 0.232 4.701 4.470 -0.001 0.000 0.271 242 S C 0.445 175.011 174.600 -0.057 0.000 1.305 242 S CA -0.701 57.472 58.200 -0.045 0.000 1.022 242 S CB 0.238 63.423 63.200 -0.025 0.000 0.940 242 S HN 0.559 nan 8.310 nan 0.000 0.525 243 N N -0.317 118.351 118.700 -0.054 0.000 2.818 243 N HA -0.135 4.605 4.740 -0.001 0.000 0.250 243 N C -1.124 174.337 175.510 -0.081 0.000 1.108 243 N CA 0.782 53.797 53.050 -0.057 0.000 0.745 243 N CB -1.219 37.241 38.487 -0.045 0.000 1.104 243 N HN 0.732 nan 8.380 nan 0.000 0.557 244 I N 1.143 121.651 120.570 -0.103 0.000 2.439 244 I HA 0.119 4.289 4.170 -0.001 0.000 0.283 244 I C 0.426 176.455 176.117 -0.148 0.000 1.023 244 I CA -0.757 60.457 61.300 -0.144 0.000 1.100 244 I CB 1.745 39.627 38.000 -0.196 0.000 1.238 244 I HN 0.018 nan 8.210 nan 0.000 0.445 245 S N 4.513 120.124 115.700 -0.149 0.000 2.885 245 S HA -0.097 4.372 4.470 -0.001 0.000 0.334 245 S C 0.096 174.586 174.600 -0.183 0.000 1.224 245 S CA -0.164 57.946 58.200 -0.151 0.000 1.080 245 S CB 0.143 63.245 63.200 -0.165 0.000 0.801 245 S HN 0.669 nan 8.310 nan 0.000 0.510 246 K N 3.826 124.159 120.400 -0.112 0.000 2.265 246 K HA 0.334 4.653 4.320 -0.001 0.000 0.242 246 K C -0.590 176.002 176.600 -0.012 0.000 1.137 246 K CA -0.490 55.758 56.287 -0.065 0.000 1.082 246 K CB 0.055 32.562 32.500 0.012 0.000 1.731 246 K HN 0.617 nan 8.250 nan 0.000 0.392 247 V N 3.125 122.939 119.914 -0.167 0.000 2.924 247 V HA 0.144 4.263 4.120 -0.001 0.000 0.305 247 V C 0.098 176.322 176.094 0.216 0.000 1.073 247 V CA -0.237 62.004 62.300 -0.098 0.000 1.098 247 V CB 0.422 31.915 31.823 -0.550 0.000 1.000 247 V HN 0.395 nan 8.190 nan 0.000 0.484 248 F N 2.388 122.426 119.950 0.146 0.000 2.388 248 F HA 0.371 4.898 4.527 -0.001 0.000 0.358 248 F C -0.009 176.097 175.800 0.510 0.000 1.122 248 F CA -1.093 57.089 58.000 0.303 0.000 1.056 248 F CB 0.936 40.070 39.000 0.222 0.000 1.155 248 F HN 0.635 nan 8.300 nan 0.000 0.461 249 W N 6.547 128.112 121.300 0.443 0.000 2.158 249 W HA 0.344 5.004 4.660 -0.000 0.000 0.339 249 W C -0.641 176.124 176.519 0.410 0.000 1.294 249 W CA 0.345 57.999 57.345 0.515 0.000 1.231 249 W CB 0.255 30.060 29.460 0.576 0.000 1.143 249 W HN 0.642 nan 8.180 nan 0.000 0.571 250 H N 1.660 120.333 119.070 -0.662 0.000 2.974 250 H HA 0.322 4.878 4.556 -0.000 0.000 0.366 250 H C -0.851 173.599 175.328 -1.464 0.000 1.155 250 H CA -1.332 54.206 56.048 -0.850 0.000 1.186 250 H CB 0.791 30.402 29.762 -0.252 0.000 1.799 250 H HN 0.552 nan 8.280 nan 0.000 0.541 251 E N 1.757 121.317 120.200 -1.067 0.000 2.565 251 E HA -0.175 4.175 4.350 -0.001 0.000 0.268 251 E C -0.024 176.464 176.600 -0.188 0.000 1.000 251 E CA 0.681 56.746 56.400 -0.558 0.000 0.964 251 E CB 0.147 29.763 29.700 -0.140 0.000 0.955 251 E HN 0.786 nan 8.360 nan 0.000 0.459 252 N N 1.717 120.408 118.700 -0.015 0.000 2.681 252 N HA -0.269 4.470 4.740 -0.001 0.000 0.250 252 N C -0.524 175.011 175.510 0.041 0.000 1.133 252 N CA 0.975 54.056 53.050 0.050 0.000 0.732 252 N CB -1.252 37.268 38.487 0.054 0.000 1.107 252 N HN 0.573 nan 8.380 nan 0.000 0.559 253 H N 1.519 120.446 119.070 -0.238 0.000 3.115 253 H HA 0.001 4.557 4.556 -0.001 0.000 0.324 253 H C 1.628 176.949 175.328 -0.012 0.000 1.007 253 H CA 1.560 57.414 56.048 -0.323 0.000 1.385 253 H CB 0.907 30.346 29.762 -0.538 0.000 1.351 253 H HN 0.307 nan 8.280 nan 0.000 0.592 254 S N 3.131 118.980 115.700 0.249 0.000 2.383 254 S HA -0.160 4.309 4.470 -0.001 0.000 0.229 254 S C 0.969 175.789 174.600 0.367 0.000 1.030 254 S CA 1.614 59.976 58.200 0.270 0.000 1.002 254 S CB 0.006 63.309 63.200 0.171 0.000 0.829 254 S HN 0.794 nan 8.310 nan 0.000 0.467 255 E N 0.342 120.907 120.200 0.608 0.000 2.499 255 E HA 0.294 4.643 4.350 -0.001 0.000 0.199 255 E C 1.016 177.845 176.600 0.380 0.000 1.016 255 E CA 0.138 56.803 56.400 0.441 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 1.097 109.972 108.800 0.125 0.000 3.448 256 G HA2 -0.039 3.920 3.960 -0.001 0.000 0.261 256 G HA3 -0.039 3.920 3.960 -0.001 0.000 0.261 256 G C 0.616 175.414 174.900 -0.170 0.000 1.173 256 G CA -0.215 44.665 45.100 -0.366 0.000 0.835 256 G HN 0.086 nan 8.290 nan 0.000 0.534 257 N N 0.596 119.307 118.700 0.019 0.000 2.377 257 N HA 0.023 4.763 4.740 -0.001 0.000 0.259 257 N C -0.792 174.778 175.510 0.100 0.000 1.332 257 N CA -0.280 52.789 53.050 0.031 0.000 0.877 257 N CB 0.288 38.808 38.487 0.056 0.000 1.299 257 N HN 0.031 nan 8.380 nan 0.000 0.501 258 N N 2.066 120.874 118.700 0.181 0.000 2.420 258 N HA 0.211 4.951 4.740 -0.001 0.000 0.262 258 N C 0.113 175.763 175.510 0.233 0.000 1.144 258 N CA 0.297 53.476 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 0.138 0.000 2.682 259 M HA 0.478 4.958 4.480 -0.001 0.000 0.272 259 M C -1.700 174.636 176.300 0.060 0.000 1.232 259 M CA -1.021 54.359 55.300 0.133 0.000 0.849 259 M CB 1.595 34.290 32.600 0.157 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 2.506 260 D HA 0.174 4.813 4.640 -0.001 0.000 0.234 260 D C 0.492 176.806 176.300 0.022 0.000 1.143 260 D CA 0.687 54.698 54.000 0.019 0.000 0.871 260 D CB 0.979 41.789 40.800 0.017 0.000 1.190 260 D HN 0.819 nan 8.370 nan 0.000 0.459 273 D N 0.782 121.289 120.400 0.179 0.000 2.339 273 D HA 0.152 4.791 4.640 -0.001 0.000 0.217 273 D C 1.014 177.419 176.300 0.175 0.000 1.050 273 D CA -0.208 53.888 54.000 0.160 0.000 0.856 273 D CB -0.133 40.759 40.800 0.153 0.000 0.922 273 D HN 0.185 nan 8.370 nan 0.000 0.518 274 F N 1.905 121.913 119.950 0.096 0.000 2.065 274 F HA -0.207 4.319 4.527 -0.001 0.000 0.298 274 F C 1.535 177.452 175.800 0.194 0.000 1.112 274 F CA 1.503 59.578 58.000 0.125 0.000 1.212 274 F CB 0.265 39.326 39.000 0.103 0.000 0.975 274 F HN -0.119 nan 8.300 nan 0.000 0.476 275 D N -0.256 120.372 120.400 0.380 0.000 2.363 275 D HA -0.057 4.582 4.640 -0.001 0.000 0.226 275 D C 1.682 178.190 176.300 0.347 0.000 1.020 275 D CA 0.504 54.687 54.000 0.304 0.000 0.892 275 D CB 0.166 41.163 40.800 0.329 0.000 0.900 275 D HN 0.348 nan 8.370 nan 0.000 0.531 276 M N -0.204 119.536 119.600 0.233 0.000 2.333 276 M HA 0.088 4.568 4.480 -0.001 0.000 0.257 276 M C 0.081 176.335 176.300 -0.076 0.000 1.078 276 M CA -0.353 54.990 55.300 0.072 0.000 1.005 276 M CB -0.157 32.468 32.600 0.042 0.000 1.444 276 M HN -0.158 nan 8.290 nan 0.000 0.496 277 F N 1.516 121.367 119.950 -0.165 0.000 2.472 277 F HA 0.412 4.939 4.527 -0.001 0.000 0.364 277 F C 1.412 177.137 175.800 -0.125 0.000 1.090 277 F CA -0.730 57.119 58.000 -0.252 0.000 1.188 277 F CB 0.583 39.381 39.000 -0.337 0.000 1.105 277 F HN 0.237 nan 8.300 nan 0.000 0.536 278 A N 7.669 130.301 122.820 -0.312 0.000 1.906 278 A HA -0.244 4.076 4.320 -0.001 0.000 0.222 278 A C -0.600 176.864 177.584 -0.201 0.000 1.282 278 A CA 2.369 54.252 52.037 -0.255 0.000 0.675 278 A CB -2.345 16.477 19.000 -0.297 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 0.304 177.415 177.300 -0.316 0.000 1.148 279 P CA 0.998 63.835 63.100 -0.438 0.000 0.779 279 P CB -0.180 31.165 31.700 -0.593 0.000 0.780 280 N N -0.499 117.989 118.700 -0.353 0.000 2.314 280 N HA 0.207 4.947 4.740 -0.001 0.000 0.200 280 N C 0.901 175.977 175.510 -0.723 0.000 1.135 280 N CA 0.407 53.241 53.050 -0.359 0.000 0.835 280 N CB 0.391 38.624 38.487 -0.422 0.000 0.989 280 N HN 0.156 nan 8.380 nan 0.000 0.478 281 G N -0.238 107.986 108.800 -0.961 0.000 2.488 281 G HA2 0.529 4.488 3.960 -0.001 0.000 0.301 281 G HA3 0.529 4.488 3.960 -0.001 0.000 0.301 281 G C -1.762 172.349 174.900 -1.314 0.000 1.339 281 G CA -0.675 43.361 45.100 -1.773 0.000 0.803 281 G HN 0.156 nan 8.290 nan 0.000 0.482 282 E N -1.763 117.518 120.200 -1.532 0.000 2.427 282 E HA 0.336 4.685 4.350 -0.001 0.000 0.279 282 E C -1.576 174.657 176.600 -0.612 0.000 1.120 282 E CA -1.037 54.901 56.400 -0.769 0.000 0.869 282 E CB 0.976 30.534 29.700 -0.235 0.000 1.393 282 E HN 0.424 nan 8.360 nan 0.000 0.443 283 I N 2.901 123.356 120.570 -0.193 0.000 2.278 283 I HA 0.144 4.314 4.170 -0.001 0.000 0.296 283 I C -1.317 174.747 176.117 -0.088 0.000 1.121 283 I CA -1.791 59.464 61.300 -0.076 0.000 1.267 283 I CB 0.631 38.658 38.000 0.045 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 -0.329 176.939 177.300 -0.053 0.000 1.153 284 P CA 1.579 64.622 63.100 -0.095 0.000 0.858 284 P CB 0.009 31.644 31.700 -0.109 0.000 0.789 285 N N -2.984 115.696 118.700 -0.032 0.000 3.378 285 N HA 0.148 4.888 4.740 -0.001 0.000 0.294 285 N C -0.619 174.891 175.510 0.000 0.000 1.544 285 N CA -0.739 52.303 53.050 -0.015 0.000 0.872 285 N CB -0.522 37.956 38.487 -0.015 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 0.006 0.000 2.291 286 N HA 0.249 4.988 4.740 -0.001 0.000 0.244 286 N C -1.061 174.460 175.510 0.018 0.000 1.216 286 N CA -0.328 52.730 53.050 0.014 0.000 0.879 286 N CB -0.320 38.178 38.487 0.018 0.000 1.167 286 N HN 0.418 nan 8.380 nan 0.000 0.515 287 N N 0.673 119.382 118.700 0.015 0.000 2.415 287 N HA 0.147 4.887 4.740 -0.001 0.000 0.248 287 N C 0.623 176.150 175.510 0.028 0.000 1.271 287 N CA -0.023 53.039 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 0.089 nan 8.380 nan 0.000 0.444 288 L N 0.745 121.989 121.223 0.035 0.000 2.475 288 L HA 0.198 4.538 4.340 -0.001 0.000 0.250 288 L C 0.501 177.401 176.870 0.050 0.000 1.224 288 L CA -0.577 54.289 54.840 0.044 0.000 0.821 288 L CB 0.124 42.213 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 -0.001 0.000 0.249 289 L CA 0.000 54.888 54.840 0.080 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