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_M 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 0.000 176.406 176.300 0.177 0.000 2.045 37 D CA 0.000 54.047 54.000 0.078 0.000 0.868 37 D CB 0.000 40.835 40.800 0.059 0.000 0.688 38 N N -0.556 118.236 118.700 0.153 0.000 2.313 38 N HA 0.092 4.832 4.740 0.000 0.000 0.207 38 N C 0.983 176.522 175.510 0.049 0.000 1.141 38 N CA 0.236 53.377 53.050 0.152 0.000 0.830 38 N CB 0.104 38.607 38.487 0.027 0.000 1.008 38 N HN 0.397 nan 8.380 nan 0.000 0.481 39 T N 0.503 115.145 114.554 0.145 0.000 2.665 39 T HA -0.160 4.190 4.350 0.000 0.000 0.268 39 T C 1.714 176.454 174.700 0.067 0.000 1.035 39 T CA 1.171 63.324 62.100 0.088 0.000 1.151 39 T CB -0.327 68.611 68.868 0.116 0.000 0.862 39 T HN 0.597 nan 8.240 nan 0.000 0.438 40 W N 3.058 124.365 121.300 0.013 0.000 2.361 40 W HA -0.089 4.571 4.660 0.000 0.000 0.270 40 W C 1.155 177.696 176.519 0.035 0.000 1.210 40 W CA 0.774 58.130 57.345 0.018 0.000 1.174 40 W CB -1.077 28.402 29.460 0.031 0.000 1.131 40 W HN 0.456 nan 8.180 nan 0.000 0.575 41 I N -1.361 118.852 120.570 -0.594 0.000 4.240 41 I HA 0.198 4.368 4.170 0.000 0.000 0.331 41 I C 2.176 178.114 176.117 -0.299 0.000 1.381 41 I CA -0.149 60.818 61.300 -0.554 0.000 1.136 41 I CB -0.495 36.962 38.000 -0.905 0.000 1.137 41 I HN -0.057 nan 8.210 nan 0.000 0.411 42 Q N 2.635 122.313 119.800 -0.204 0.000 2.368 42 Q HA -0.138 4.202 4.340 0.000 0.000 0.210 42 Q C 1.944 177.872 176.000 -0.119 0.000 0.982 42 Q CA 1.802 57.533 55.803 -0.121 0.000 0.884 42 Q CB 0.120 28.825 28.738 -0.055 0.000 0.933 42 Q HN 0.716 nan 8.270 nan 0.000 0.460 43 A N -0.218 122.466 122.820 -0.227 0.000 2.308 43 A HA 0.483 4.803 4.320 0.000 0.000 0.217 43 A C 0.776 178.255 177.584 -0.176 0.000 1.216 43 A CA 0.346 52.109 52.037 -0.455 0.000 0.864 43 A CB -0.054 18.402 19.000 -0.905 0.000 0.902 43 A HN 0.406 nan 8.150 nan 0.000 0.499 44 A N 0.425 123.161 122.820 -0.140 0.000 2.584 44 A HA 0.264 4.584 4.320 0.000 0.000 0.239 44 A C 1.418 178.932 177.584 -0.117 0.000 1.043 44 A CA 0.822 52.768 52.037 -0.151 0.000 0.756 44 A CB 0.067 18.928 19.000 -0.233 0.000 0.963 44 A HN 0.856 nan 8.150 nan 0.000 0.511 45 S N 2.139 117.762 115.700 -0.129 0.000 2.524 45 S HA 0.151 4.621 4.470 0.000 0.000 0.216 45 S C 0.419 174.909 174.600 -0.182 0.000 0.987 45 S CA -0.094 58.040 58.200 -0.109 0.000 0.909 45 S CB -0.504 62.650 63.200 -0.078 0.000 0.781 45 S HN 0.572 nan 8.310 nan 0.000 0.521 46 L N 3.059 124.090 121.223 -0.320 0.000 2.261 46 L HA 0.304 4.644 4.340 0.000 0.000 0.289 46 L C 1.734 178.276 176.870 -0.547 0.000 1.059 46 L CA -0.411 54.089 54.840 -0.567 0.000 0.816 46 L CB 1.198 42.646 42.059 -1.018 0.000 1.191 46 L HN 0.276 nan 8.230 nan 0.000 0.431 47 T N -1.239 113.107 114.554 -0.348 0.000 2.720 47 T HA -0.198 4.152 4.350 0.000 0.000 0.268 47 T C 1.431 176.070 174.700 -0.101 0.000 1.037 47 T CA 1.193 63.203 62.100 -0.151 0.000 1.144 47 T CB -0.271 68.595 68.868 -0.003 0.000 0.864 47 T HN 0.810 nan 8.240 nan 0.000 0.444 48 W N 1.324 122.602 121.300 -0.037 0.000 2.825 48 W HA 0.413 5.073 4.660 0.000 0.000 0.243 48 W C 0.567 177.057 176.519 -0.048 0.000 1.293 48 W CA -1.052 56.271 57.345 -0.037 0.000 1.403 48 W CB -0.961 28.481 29.460 -0.031 0.000 1.134 48 W HN 0.137 nan 8.180 nan 0.000 0.666 56 L N 0.635 122.010 121.223 0.253 0.000 1.944 56 L HA -0.238 4.102 4.340 0.000 0.000 0.218 56 L C 2.384 179.466 176.870 0.353 0.000 1.075 56 L CA 3.090 58.106 54.840 0.294 0.000 0.767 56 L CB -1.284 40.968 42.059 0.322 0.000 0.890 56 L HN 0.583 nan 8.230 nan 0.000 0.434 57 Y N 0.043 120.553 120.300 0.350 0.000 2.139 57 Y HA -0.375 4.175 4.550 0.000 0.000 0.282 57 Y C 2.581 178.476 175.900 -0.008 0.000 1.179 57 Y CA 2.349 60.455 58.100 0.010 0.000 1.161 57 Y CB -0.251 38.004 38.460 -0.343 0.000 0.970 57 Y HN 0.459 nan 8.280 nan 0.000 0.511 58 Q N -0.652 119.330 119.800 0.304 0.000 2.170 58 Q HA -0.182 4.158 4.340 0.000 0.000 0.203 58 Q C 2.105 178.142 176.000 0.061 0.000 0.976 58 Q CA 1.406 57.318 55.803 0.182 0.000 0.858 58 Q CB -0.215 28.623 28.738 0.167 0.000 0.907 58 Q HN 0.507 nan 8.270 nan 0.000 0.433 59 L N 0.187 121.459 121.223 0.081 0.000 2.156 59 L HA -0.061 4.279 4.340 0.000 0.000 0.208 59 L C 1.719 178.624 176.870 0.058 0.000 1.095 59 L CA 1.466 56.348 54.840 0.071 0.000 0.770 59 L CB -0.027 42.090 42.059 0.097 0.000 0.914 59 L HN 0.166 nan 8.230 nan 0.000 0.439 60 I N -1.419 119.164 120.570 0.022 0.000 2.339 60 I HA -0.146 4.024 4.170 0.000 0.000 0.245 60 I C 2.532 178.584 176.117 -0.108 0.000 1.096 60 I CA 1.067 62.384 61.300 0.027 0.000 1.408 60 I CB -0.424 37.621 38.000 0.075 0.000 1.092 60 I HN 0.367 nan 8.210 nan 0.000 0.423 61 S N 0.327 115.817 115.700 -0.350 0.000 2.357 61 S HA -0.150 4.320 4.470 0.000 0.000 0.221 61 S C 1.998 176.500 174.600 -0.163 0.000 1.031 61 S CA 1.692 59.644 58.200 -0.414 0.000 0.982 61 S CB -0.893 61.791 63.200 -0.859 0.000 0.853 61 S HN 0.321 nan 8.310 nan 0.000 0.458 62 T N 1.784 116.286 114.554 -0.088 0.000 2.918 62 T HA -0.011 4.339 4.350 0.000 0.000 0.271 62 T C 1.507 176.209 174.700 0.004 0.000 1.104 62 T CA 1.007 63.097 62.100 -0.017 0.000 1.114 62 T CB -0.345 68.531 68.868 0.013 0.000 0.855 62 T HN 0.384 nan 8.240 nan 0.000 0.518 63 R N 0.325 120.836 120.500 0.019 0.000 2.449 63 R HA 0.289 4.629 4.340 0.000 0.000 0.262 63 R C -0.535 175.820 176.300 0.091 0.000 1.006 63 R CA 0.038 56.178 56.100 0.067 0.000 1.104 63 R CB 0.003 30.378 30.300 0.125 0.000 1.206 63 R HN 0.378 nan 8.270 nan 0.000 0.538 64 I N 1.471 122.069 120.570 0.047 0.000 2.382 64 I HA 0.265 4.435 4.170 0.000 0.000 0.285 64 I C -2.156 173.997 176.117 0.061 0.000 1.007 64 I CA -2.299 59.040 61.300 0.064 0.000 1.142 64 I CB 1.680 39.715 38.000 0.057 0.000 1.289 64 I HN -0.228 nan 8.210 nan 0.000 0.453 65 P HA 0.096 nan 4.420 nan 0.000 0.267 65 P C 0.668 178.039 177.300 0.118 0.000 1.200 65 P CA 0.094 63.256 63.100 0.104 0.000 0.772 65 P CB 0.663 32.443 31.700 0.134 0.000 0.855 66 S N 0.974 116.739 115.700 0.109 0.000 2.440 66 S HA -0.170 4.300 4.470 0.000 0.000 0.238 66 S C 1.464 176.158 174.600 0.157 0.000 1.010 66 S CA 0.815 59.076 58.200 0.101 0.000 0.972 66 S CB -0.779 62.474 63.200 0.088 0.000 0.774 66 S HN 0.471 nan 8.310 nan 0.000 0.501 67 F N 2.312 122.289 119.950 0.044 0.000 2.102 67 F HA -0.104 4.423 4.527 0.000 0.000 0.298 67 F C 2.340 178.226 175.800 0.143 0.000 1.105 67 F CA 0.939 58.979 58.000 0.067 0.000 1.239 67 F CB -0.800 38.188 39.000 -0.020 0.000 0.991 67 F HN 0.190 nan 8.300 nan 0.000 0.474 68 A N -0.951 121.985 122.820 0.194 0.000 1.843 68 A HA -0.011 4.309 4.320 0.000 0.000 0.213 68 A C 1.324 179.087 177.584 0.299 0.000 1.202 68 A CA 1.133 53.294 52.037 0.206 0.000 0.607 68 A CB -1.090 18.060 19.000 0.250 0.000 0.847 68 A HN 0.332 nan 8.150 nan 0.000 0.445 69 S N -0.714 115.065 115.700 0.132 0.000 2.475 69 S HA 0.490 4.960 4.470 0.000 0.000 0.249 69 S C -2.026 172.523 174.600 -0.085 0.000 1.298 69 S CA -1.303 56.815 58.200 -0.137 0.000 1.125 69 S CB 1.141 64.099 63.200 -0.404 0.000 1.054 69 S HN 0.074 nan 8.310 nan 0.000 0.484 70 P HA -0.167 nan 4.420 nan 0.000 0.219 70 P C 0.095 177.379 177.300 -0.027 0.000 1.161 70 P CA 1.516 64.599 63.100 -0.029 0.000 0.909 70 P CB -0.032 31.642 31.700 -0.044 0.000 0.793 71 N N -1.192 117.485 118.700 -0.039 0.000 2.644 71 N HA 0.310 5.050 4.740 0.000 0.000 0.313 71 N C 0.637 176.073 175.510 -0.124 0.000 1.863 71 N CA 0.418 53.456 53.050 -0.020 0.000 0.918 71 N CB 0.670 39.193 38.487 0.059 0.000 1.320 71 N HN 0.139 nan 8.380 nan 0.000 0.490 72 G N 0.735 109.407 108.800 -0.213 0.000 2.740 72 G HA2 -0.291 3.669 3.960 0.000 0.000 0.250 72 G HA3 -0.291 3.669 3.960 0.000 0.000 0.250 72 G C -0.379 174.152 174.900 -0.616 0.000 1.358 72 G CA -0.608 44.283 45.100 -0.348 0.000 0.897 72 G HN 0.362 nan 8.290 nan 0.000 0.567 73 L N 1.221 122.122 121.223 -0.537 0.000 2.426 73 L HA 0.421 4.761 4.340 0.000 0.000 0.271 73 L C 0.312 176.812 176.870 -0.617 0.000 1.169 73 L CA -0.443 54.074 54.840 -0.539 0.000 0.836 73 L CB 0.561 42.376 42.059 -0.408 0.000 1.112 73 L HN 0.633 nan 8.230 nan 0.000 0.465 74 H N 4.463 123.430 119.070 -0.173 0.000 2.679 74 H HA 0.462 5.019 4.556 0.000 0.000 0.360 74 H C -0.593 174.674 175.328 -0.102 0.000 1.105 74 H CA -0.734 55.242 56.048 -0.121 0.000 1.196 74 H CB 2.024 31.710 29.762 -0.127 0.000 1.636 74 H HN 0.409 nan 8.280 nan 0.000 0.531 75 M N 1.010 120.639 119.600 0.049 0.000 2.706 75 M HA 0.420 4.900 4.480 0.000 0.000 0.304 75 M C 0.494 176.817 176.300 0.038 0.000 1.217 75 M CA -1.022 54.292 55.300 0.025 0.000 0.922 75 M CB 1.220 33.839 32.600 0.032 0.000 1.637 75 M HN 0.368 nan 8.290 nan 0.000 0.492 76 R N 1.090 121.614 120.500 0.040 0.000 2.370 76 R HA 0.160 4.500 4.340 0.000 0.000 0.309 76 R C -0.496 175.856 176.300 0.086 0.000 1.059 76 R CA 0.275 56.419 56.100 0.072 0.000 0.981 76 R CB 0.385 30.740 30.300 0.092 0.000 0.972 76 R HN 0.533 nan 8.270 nan 0.000 0.437 77 E N 2.848 123.105 120.200 0.095 0.000 2.242 77 E HA 0.088 4.438 4.350 0.000 0.000 0.275 77 E C -0.487 176.182 176.600 0.115 0.000 1.002 77 E CA -0.601 55.848 56.400 0.080 0.000 0.841 77 E CB 1.429 31.163 29.700 0.057 0.000 1.109 77 E HN 0.385 nan 8.360 nan 0.000 0.394 78 Q N -0.110 119.712 119.800 0.037 0.000 2.481 78 Q HA -0.184 4.156 4.340 0.000 0.000 0.283 78 Q C 0.539 176.330 176.000 -0.348 0.000 1.292 78 Q CA 1.042 56.817 55.803 -0.047 0.000 0.819 78 Q CB -2.359 26.433 28.738 0.091 0.000 1.202 78 Q HN 0.780 nan 8.270 nan 0.000 0.446 79 T N -2.861 111.581 114.554 -0.186 0.000 3.057 79 T HA 0.358 4.708 4.350 0.000 0.000 0.254 79 T C 0.850 175.481 174.700 -0.115 0.000 1.094 79 T CA 0.639 62.630 62.100 -0.180 0.000 1.088 79 T CB -0.052 68.823 68.868 0.012 0.000 0.934 79 T HN 0.559 nan 8.240 nan 0.000 0.497 80 I N -1.830 118.690 120.570 -0.084 0.000 2.569 80 I HA 0.529 4.699 4.170 0.000 0.000 0.290 80 I C -1.039 175.057 176.117 -0.035 0.000 1.088 80 I CA -1.191 60.089 61.300 -0.034 0.000 1.047 80 I CB 1.951 39.953 38.000 0.004 0.000 1.237 80 I HN -0.204 nan 8.210 nan 0.000 0.421 81 D N 3.228 123.614 120.400 -0.024 0.000 2.406 81 D HA 0.045 4.685 4.640 0.000 0.000 0.234 81 D C 0.578 176.875 176.300 -0.005 0.000 1.196 81 D CA 0.477 54.469 54.000 -0.013 0.000 0.881 81 D CB 1.347 42.143 40.800 -0.008 0.000 1.205 81 D HN 0.711 nan 8.370 nan 0.000 0.453 82 S N 1.814 117.513 115.700 -0.001 0.000 2.339 82 S HA -0.094 4.377 4.470 0.000 0.000 0.213 82 S C 1.616 176.217 174.600 0.002 0.000 1.033 82 S CA -0.001 58.200 58.200 0.002 0.000 0.950 82 S CB -0.106 63.097 63.200 0.005 0.000 0.893 82 S HN 0.517 nan 8.310 nan 0.000 0.492 83 N N 1.667 120.368 118.700 0.002 0.000 2.073 83 N HA -0.161 4.579 4.740 0.000 0.000 0.199 83 N C 1.625 177.135 175.510 -0.001 0.000 1.023 83 N CA 2.191 55.241 53.050 0.001 0.000 0.880 83 N CB -0.997 37.491 38.487 0.001 0.000 1.052 83 N HN 0.389 nan 8.380 nan 0.000 0.449 84 T N -1.456 113.096 114.554 -0.003 0.000 2.904 84 T HA 0.299 4.649 4.350 0.000 0.000 0.243 84 T C 1.357 176.055 174.700 -0.003 0.000 1.024 84 T CA 1.190 63.287 62.100 -0.005 0.000 1.158 84 T CB -0.018 68.844 68.868 -0.009 0.000 0.867 84 T HN 0.520 nan 8.240 nan 0.000 0.429 85 G N 1.523 110.322 108.800 -0.002 0.000 2.143 85 G HA2 -0.175 3.785 3.960 0.000 0.000 0.175 85 G HA3 -0.175 3.785 3.960 0.000 0.000 0.175 85 G C -0.127 174.775 174.900 0.004 0.000 1.004 85 G CA -0.011 45.090 45.100 0.003 0.000 0.671 85 G HN 0.614 nan 8.290 nan 0.000 0.512 86 Q N 0.104 119.903 119.800 -0.003 0.000 2.260 86 Q HA 0.555 4.895 4.340 0.000 0.000 0.238 86 Q C 0.645 176.648 176.000 0.005 0.000 0.948 86 Q CA -0.962 54.837 55.803 -0.007 0.000 0.895 86 Q CB 0.456 29.183 28.738 -0.019 0.000 1.218 86 Q HN 0.172 nan 8.270 nan 0.000 0.470 87 I N 3.610 124.190 120.570 0.017 0.000 2.664 87 I HA -0.097 4.073 4.170 0.000 0.000 0.284 87 I C 0.326 176.465 176.117 0.035 0.000 1.154 87 I CA 0.626 61.961 61.300 0.058 0.000 1.402 87 I CB -0.016 38.053 38.000 0.114 0.000 1.395 87 I HN 0.726 nan 8.210 nan 0.000 0.545 88 Q N 7.335 127.146 119.800 0.017 0.000 2.276 88 Q HA 0.144 4.484 4.340 0.000 0.000 0.267 88 Q C -0.485 175.571 176.000 0.094 0.000 1.135 88 Q CA 0.553 56.355 55.803 -0.000 0.000 0.910 88 Q CB 0.128 28.785 28.738 -0.136 0.000 1.271 88 Q HN 0.540 nan 8.270 nan 0.000 0.417 89 I N 5.362 125.938 120.570 0.010 0.000 2.417 89 I HA 0.242 4.412 4.170 0.000 0.000 0.283 89 I C -0.682 175.399 176.117 -0.060 0.000 1.121 89 I CA -0.619 60.567 61.300 -0.191 0.000 1.211 89 I CB -0.218 37.537 38.000 -0.409 0.000 1.492 89 I HN 0.689 nan 8.210 nan 0.000 0.522 90 D N 1.354 121.886 120.400 0.220 0.000 2.727 90 D HA 0.263 4.903 4.640 0.000 0.000 0.264 90 D C 0.464 176.946 176.300 0.303 0.000 1.101 90 D CA -0.698 53.425 54.000 0.204 0.000 1.122 90 D CB 0.462 41.362 40.800 0.167 0.000 1.390 90 D HN -0.148 nan 8.370 nan 0.000 0.606 91 N N -0.556 118.196 118.700 0.087 0.000 2.216 91 N HA -0.062 4.679 4.740 0.000 0.000 0.183 91 N C 1.133 176.668 175.510 0.042 0.000 1.017 91 N CA 0.856 53.874 53.050 -0.052 0.000 0.861 91 N CB -0.187 37.942 38.487 -0.597 0.000 0.986 91 N HN 0.436 nan 8.380 nan 0.000 0.428 92 E N -0.086 120.105 120.200 -0.016 0.000 2.118 92 E HA -0.128 4.222 4.350 0.000 0.000 0.195 92 E C 0.727 177.170 176.600 -0.261 0.000 0.992 92 E CA 1.288 57.592 56.400 -0.160 0.000 0.804 92 E CB -0.284 29.235 29.700 -0.302 0.000 0.741 92 E HN 0.610 nan 8.360 nan 0.000 0.458 93 H N -1.254 117.923 119.070 0.178 0.000 2.520 93 H HA 0.262 4.818 4.556 0.000 0.000 0.284 93 H C 0.075 175.495 175.328 0.155 0.000 1.037 93 H CA -0.324 55.839 56.048 0.192 0.000 1.168 93 H CB 0.248 30.147 29.762 0.228 0.000 1.497 93 H HN -0.140 nan 8.280 nan 0.000 0.547 94 R N 1.499 122.105 120.500 0.177 0.000 2.389 94 R HA 0.339 4.679 4.340 0.000 0.000 0.295 94 R C -1.010 175.206 176.300 -0.139 0.000 1.075 94 R CA -0.090 55.904 56.100 -0.176 0.000 1.005 94 R CB 0.331 30.661 30.300 0.050 0.000 0.987 94 R HN 0.200 nan 8.270 nan 0.000 0.452 95 L N 5.183 126.234 121.223 -0.287 0.000 2.333 95 L HA 0.603 4.943 4.340 0.000 0.000 0.263 95 L C -0.936 175.837 176.870 -0.162 0.000 1.014 95 L CA -1.104 53.662 54.840 -0.122 0.000 0.820 95 L CB 2.030 44.081 42.059 -0.013 0.000 1.352 95 L HN 0.521 nan 8.230 nan 0.000 0.421 96 L N 1.304 122.461 121.223 -0.110 0.000 2.393 96 L HA 0.698 5.038 4.340 0.000 0.000 0.260 96 L C -0.788 175.999 176.870 -0.138 0.000 1.002 96 L CA -0.672 54.069 54.840 -0.164 0.000 0.818 96 L CB 2.459 44.365 42.059 -0.255 0.000 1.369 96 L HN 0.517 nan 8.230 nan 0.000 0.412 97 R N 0.846 121.251 120.500 -0.158 0.000 2.514 97 R HA 0.386 4.726 4.340 0.000 0.000 0.296 97 R C -2.131 174.165 176.300 -0.006 0.000 1.012 97 R CA -0.439 55.589 56.100 -0.119 0.000 0.897 97 R CB 1.217 31.297 30.300 -0.367 0.000 1.184 97 R HN 0.544 nan 8.270 nan 0.000 0.440 98 W N 4.023 125.417 121.300 0.156 0.000 2.335 98 W HA 0.319 4.979 4.660 0.000 0.000 0.306 98 W C 0.069 176.733 176.519 0.242 0.000 1.216 98 W CA 0.095 57.578 57.345 0.228 0.000 1.237 98 W CB 1.003 30.594 29.460 0.219 0.000 1.243 98 W HN 0.347 nan 8.180 nan 0.000 0.493 99 D N 1.607 122.345 120.400 0.564 0.000 2.756 99 D HA 0.289 4.929 4.640 0.000 0.000 0.226 99 D C 0.448 177.072 176.300 0.540 0.000 1.186 99 D CA -0.633 53.654 54.000 0.478 0.000 0.845 99 D CB 1.861 42.924 40.800 0.439 0.000 1.610 99 D HN 0.370 nan 8.370 nan 0.000 0.465 100 R N 1.244 121.987 120.500 0.405 0.000 2.334 100 R HA 0.197 4.537 4.340 0.000 0.000 0.216 100 R C 0.343 176.870 176.300 0.379 0.000 0.905 100 R CA -0.086 56.246 56.100 0.388 0.000 1.064 100 R CB 0.737 31.183 30.300 0.243 0.000 1.046 100 R HN 0.059 nan 8.270 nan 0.000 0.508 101 R N 2.042 122.714 120.500 0.286 0.000 2.357 101 R HA 0.224 4.564 4.340 0.000 0.000 0.296 101 R C -2.309 173.877 176.300 -0.191 0.000 1.052 101 R CA -1.867 54.281 56.100 0.081 0.000 0.988 101 R CB 0.639 30.947 30.300 0.014 0.000 1.025 101 R HN -0.065 nan 8.270 nan 0.000 0.469 102 P HA 0.093 nan 4.420 nan 0.000 0.274 102 P C -2.131 174.682 177.300 -0.812 0.000 1.246 102 P CA -1.612 60.989 63.100 -0.832 0.000 0.795 102 P CB 0.520 32.018 31.700 -0.336 0.000 1.006 103 P HA -0.190 nan 4.420 nan 0.000 0.218 103 P C 1.073 177.754 177.300 -1.031 0.000 1.148 103 P CA 1.449 63.698 63.100 -1.419 0.000 0.822 103 P CB -0.249 30.211 31.700 -2.066 0.000 0.784 104 N N -0.266 118.162 118.700 -0.454 0.000 2.258 104 N HA -0.162 4.578 4.740 0.000 0.000 0.187 104 N C 1.532 177.018 175.510 -0.039 0.000 1.012 104 N CA 1.366 54.475 53.050 0.099 0.000 0.870 104 N CB -0.705 37.848 38.487 0.109 0.000 0.977 104 N HN 0.228 nan 8.380 nan 0.000 0.434 105 D N -0.326 119.929 120.400 -0.242 0.000 2.355 105 D HA 0.029 4.669 4.640 0.000 0.000 0.233 105 D C 1.910 178.003 176.300 -0.344 0.000 0.997 105 D CA 0.231 54.104 54.000 -0.212 0.000 0.920 105 D CB -0.006 40.679 40.800 -0.191 0.000 1.063 105 D HN -0.112 nan 8.370 nan 0.000 0.465 106 I N 1.041 121.292 120.570 -0.533 0.000 2.127 106 I HA -0.228 3.942 4.170 0.000 0.000 0.241 106 I C 2.300 178.072 176.117 -0.575 0.000 1.075 106 I CA 0.951 61.815 61.300 -0.726 0.000 1.334 106 I CB -1.465 35.871 38.000 -1.106 0.000 1.040 106 I HN 0.062 nan 8.210 nan 0.000 0.405 107 F N 0.209 119.629 119.950 -0.883 0.000 2.451 107 F HA -0.125 4.402 4.527 0.000 0.000 0.299 107 F C 2.193 177.538 175.800 -0.758 0.000 1.101 107 F CA 0.545 57.927 58.000 -1.029 0.000 1.436 107 F CB -0.942 36.910 39.000 -1.914 0.000 1.074 107 F HN 0.078 nan 8.300 nan 0.000 0.553 108 L N 0.248 121.265 121.223 -0.343 0.000 2.185 108 L HA 0.076 4.416 4.340 0.000 0.000 0.198 108 L C 1.817 178.648 176.870 -0.065 0.000 1.079 108 L CA 1.732 56.563 54.840 -0.014 0.000 0.780 108 L CB -0.877 41.258 42.059 0.126 0.000 0.955 108 L HN -0.103 nan 8.230 nan 0.000 0.462 109 N N 0.058 118.677 118.700 -0.135 0.000 2.392 109 N HA 0.183 4.923 4.740 0.000 0.000 0.177 109 N C 1.024 176.423 175.510 -0.186 0.000 1.066 109 N CA 0.867 53.842 53.050 -0.126 0.000 0.895 109 N CB 0.390 38.814 38.487 -0.105 0.000 0.988 109 N HN 0.476 nan 8.380 nan 0.000 0.457 110 G N 1.265 109.874 108.800 -0.318 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 -1.049 173.530 174.900 -0.536 0.000 1.338 110 G CA -0.603 44.241 45.100 -0.427 0.000 0.883 110 G HN 0.141 nan 8.290 nan 0.000 0.570 111 F N 0.643 120.500 119.950 -0.154 0.000 2.334 111 F HA 0.630 5.157 4.527 0.000 0.000 0.367 111 F C 0.945 176.677 175.800 -0.113 0.000 1.115 111 F CA -0.615 57.294 58.000 -0.152 0.000 1.116 111 F CB 1.024 39.927 39.000 -0.162 0.000 1.230 111 F HN 0.367 nan 8.300 nan 0.000 0.484 112 I N 5.665 126.273 120.570 0.063 0.000 2.336 112 I HA 0.339 4.509 4.170 0.000 0.000 0.292 112 I C -2.088 174.044 176.117 0.026 0.000 0.991 112 I CA -2.179 59.126 61.300 0.010 0.000 1.227 112 I CB 1.215 39.208 38.000 -0.012 0.000 1.366 112 I HN 0.316 nan 8.210 nan 0.000 0.466 113 P HA 0.081 nan 4.420 nan 0.000 0.270 113 P C 0.291 177.599 177.300 0.013 0.000 1.221 113 P CA -0.146 62.941 63.100 -0.021 0.000 0.788 113 P CB 0.554 32.194 31.700 -0.099 0.000 0.904 114 R N 0.080 120.596 120.500 0.026 0.000 2.189 114 R HA 0.021 4.361 4.340 0.000 0.000 0.223 114 R C 0.026 176.353 176.300 0.045 0.000 1.092 114 R CA 0.663 56.791 56.100 0.047 0.000 0.989 114 R CB -0.184 30.156 30.300 0.067 0.000 0.876 114 R HN 0.275 nan 8.270 nan 0.000 0.457 115 V N 1.098 121.031 119.914 0.031 0.000 2.347 115 V HA 0.092 4.212 4.120 0.000 0.000 0.280 115 V C 0.910 177.076 176.094 0.121 0.000 1.021 115 V CA -0.015 62.322 62.300 0.062 0.000 0.847 115 V CB 1.403 33.251 31.823 0.041 0.000 0.990 115 V HN 0.289 nan 8.190 nan 0.000 0.444 116 T N 0.571 115.230 114.554 0.174 0.000 2.975 116 T HA 0.143 4.493 4.350 0.000 0.000 0.261 116 T C 0.574 175.552 174.700 0.463 0.000 0.984 116 T CA -0.316 61.962 62.100 0.297 0.000 0.911 116 T CB 0.058 69.026 68.868 0.167 0.000 1.127 116 T HN 0.480 nan 8.240 nan 0.000 0.514 117 N N 3.378 122.191 118.700 0.188 0.000 2.520 117 N HA 0.107 4.847 4.740 0.000 0.000 0.273 117 N C 1.178 176.359 175.510 -0.549 0.000 1.155 117 N CA -0.258 52.742 53.050 -0.083 0.000 0.967 117 N CB 1.111 39.535 38.487 -0.105 0.000 1.092 117 N HN 0.630 nan 8.380 nan 0.000 0.457 118 Q N 0.759 119.893 119.800 -1.109 0.000 2.482 118 Q HA -0.097 4.243 4.340 0.000 0.000 0.209 118 Q C -0.666 174.892 176.000 -0.737 0.000 0.961 118 Q CA 0.760 55.528 55.803 -1.725 0.000 0.945 118 Q CB -0.515 27.054 28.738 -1.948 0.000 1.012 118 Q HN 0.596 nan 8.270 nan 0.000 0.515 119 N N 1.097 119.535 118.700 -0.437 0.000 2.575 119 N HA 0.197 4.937 4.740 0.000 0.000 0.275 119 N C -0.245 175.166 175.510 -0.166 0.000 1.202 119 N CA -0.493 52.411 53.050 -0.242 0.000 0.945 119 N CB 0.140 38.527 38.487 -0.167 0.000 1.247 119 N HN 0.164 nan 8.380 nan 0.000 0.510 120 L N -3.228 117.889 121.223 -0.177 0.000 2.476 120 L HA 0.443 4.783 4.340 0.000 0.000 0.255 120 L C 0.292 177.141 176.870 -0.034 0.000 1.218 120 L CA -0.264 54.536 54.840 -0.067 0.000 0.819 120 L CB 0.140 42.201 42.059 0.004 0.000 1.119 120 L HN -0.050 nan 8.230 nan 0.000 0.485 121 S N 1.276 116.973 115.700 -0.004 0.000 3.334 121 S HA 0.299 4.769 4.470 0.000 0.000 0.188 121 S C -1.718 172.894 174.600 0.019 0.000 1.404 121 S CA -0.786 57.415 58.200 0.003 0.000 1.040 121 S CB -0.054 63.149 63.200 0.005 0.000 1.352 121 S HN 0.677 nan 8.310 nan 0.000 0.501 122 P HA -0.213 nan 4.420 nan 0.000 0.222 122 P C 1.352 178.680 177.300 0.046 0.000 1.155 122 P CA 1.063 64.186 63.100 0.039 0.000 0.890 122 P CB 0.047 31.771 31.700 0.040 0.000 0.790 123 V N -1.088 118.845 119.914 0.031 0.000 2.759 123 V HA -0.168 3.952 4.120 0.000 0.000 0.256 123 V C 2.089 178.198 176.094 0.025 0.000 1.080 123 V CA 1.924 64.237 62.300 0.022 0.000 1.101 123 V CB -1.011 30.811 31.823 -0.002 0.000 0.698 123 V HN 0.083 nan 8.190 nan 0.000 0.477 124 E N -0.868 119.357 120.200 0.043 0.000 2.389 124 E HA 0.014 4.364 4.350 0.000 0.000 0.199 124 E C 1.272 177.942 176.600 0.117 0.000 0.978 124 E CA 0.300 56.741 56.400 0.068 0.000 0.912 124 E CB 0.131 29.860 29.700 0.049 0.000 0.907 124 E HN 0.510 nan 8.360 nan 0.000 0.494 125 D N -1.034 119.417 120.400 0.085 0.000 2.369 125 D HA 0.010 4.650 4.640 0.000 0.000 0.211 125 D C 0.850 177.151 176.300 0.002 0.000 1.077 125 D CA 0.692 54.724 54.000 0.053 0.000 0.842 125 D CB 0.597 41.410 40.800 0.021 0.000 0.947 125 D HN 0.186 nan 8.370 nan 0.000 0.509 126 T N -3.185 111.429 114.554 0.099 0.000 3.200 126 T HA 0.036 4.386 4.350 0.000 0.000 0.284 126 T C 0.306 175.265 174.700 0.431 0.000 1.009 126 T CA -0.451 61.731 62.100 0.137 0.000 0.907 126 T CB -0.558 68.370 68.868 0.099 0.000 1.120 126 T HN 0.133 nan 8.240 nan 0.000 0.534 127 H N 1.752 120.991 119.070 0.280 0.000 3.067 127 H HA 0.251 4.807 4.556 0.000 0.000 0.265 127 H C 0.988 176.483 175.328 0.279 0.000 1.234 127 H CA -0.735 55.449 56.048 0.226 0.000 1.452 127 H CB 0.696 30.546 29.762 0.146 0.000 1.527 127 H HN 0.136 nan 8.280 nan 0.000 0.486 128 L N 5.143 126.394 121.223 0.046 0.000 1.961 128 L HA -0.211 4.129 4.340 0.000 0.000 0.210 128 L C 2.005 178.709 176.870 -0.276 0.000 1.072 128 L CA 1.570 56.241 54.840 -0.283 0.000 0.749 128 L CB -0.709 41.161 42.059 -0.314 0.000 0.889 128 L HN 0.672 nan 8.230 nan 0.000 0.432 129 L N -0.058 120.928 121.223 -0.394 0.000 2.051 129 L HA -0.307 4.033 4.340 0.000 0.000 0.214 129 L C 2.514 179.176 176.870 -0.347 0.000 1.076 129 L CA 1.991 56.584 54.840 -0.410 0.000 0.758 129 L CB -0.849 40.998 42.059 -0.353 0.000 0.890 129 L HN 0.511 nan 8.230 nan 0.000 0.433 130 N N -0.997 117.412 118.700 -0.485 0.000 2.244 130 N HA -0.249 4.491 4.740 0.000 0.000 0.183 130 N C 2.008 177.526 175.510 0.013 0.000 1.016 130 N CA 1.175 54.174 53.050 -0.085 0.000 0.866 130 N CB 0.070 38.721 38.487 0.273 0.000 0.980 130 N HN 0.375 nan 8.380 nan 0.000 0.430 131 Y N 1.643 121.888 120.300 -0.093 0.000 2.184 131 Y HA -0.019 4.531 4.550 0.000 0.000 0.290 131 Y C 2.155 177.995 175.900 -0.099 0.000 1.129 131 Y CA 1.203 59.272 58.100 -0.053 0.000 1.144 131 Y CB -0.536 37.939 38.460 0.024 0.000 0.995 131 Y HN -0.029 nan 8.280 nan 0.000 0.513 132 L N -0.015 121.041 121.223 -0.278 0.000 2.201 132 L HA -0.143 4.197 4.340 0.000 0.000 0.212 132 L C 2.510 179.327 176.870 -0.090 0.000 1.105 132 L CA 1.627 56.277 54.840 -0.317 0.000 0.775 132 L CB -0.383 41.486 42.059 -0.316 0.000 0.913 132 L HN 0.152 nan 8.230 nan 0.000 0.440 133 R N -0.181 120.290 120.500 -0.049 0.000 2.128 133 R HA -0.060 4.280 4.340 0.000 0.000 0.211 133 R C 2.154 178.603 176.300 0.248 0.000 1.067 133 R CA 1.546 57.708 56.100 0.103 0.000 1.010 133 R CB 0.007 30.338 30.300 0.052 0.000 0.922 133 R HN 0.322 nan 8.270 nan 0.000 0.457 134 T N -3.494 111.080 114.554 0.034 0.000 2.985 134 T HA 0.162 4.512 4.350 0.000 0.000 0.254 134 T C 0.380 174.782 174.700 -0.497 0.000 1.021 134 T CA 0.359 62.429 62.100 -0.050 0.000 0.957 134 T CB 0.057 68.924 68.868 -0.001 0.000 1.047 134 T HN 0.329 nan 8.240 nan 0.000 0.511 135 N N 1.421 119.692 118.700 -0.716 0.000 2.776 135 N HA -0.175 4.565 4.740 0.000 0.000 0.250 135 N C -0.109 175.230 175.510 -0.286 0.000 1.112 135 N CA 0.760 53.299 53.050 -0.851 0.000 0.733 135 N CB -1.783 35.763 38.487 -1.570 0.000 1.097 135 N HN 0.866 nan 8.380 nan 0.000 0.558 136 S N -1.021 114.626 115.700 -0.089 0.000 2.579 136 S HA 0.466 4.936 4.470 0.000 0.000 0.275 136 S C -2.255 172.430 174.600 0.142 0.000 1.345 136 S CA -1.014 57.209 58.200 0.040 0.000 1.031 136 S CB 0.979 64.229 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 -0.172 177.201 177.300 0.121 0.000 1.183 137 P CA 0.148 63.317 63.100 0.114 0.000 0.763 137 P CB 0.631 32.376 31.700 0.074 0.000 0.807 138 S N 2.042 117.787 115.700 0.076 0.000 2.843 138 S HA 0.452 4.922 4.470 0.000 0.000 0.301 138 S C 0.608 175.089 174.600 -0.197 0.000 1.206 138 S CA -0.695 57.482 58.200 -0.038 0.000 0.875 138 S CB 0.348 63.568 63.200 0.033 0.000 1.248 138 S HN 0.342 nan 8.310 nan 0.000 0.555 139 I N -1.403 118.877 120.570 -0.484 0.000 3.883 139 I HA 0.494 4.665 4.170 0.000 0.000 0.326 139 I C -0.853 174.910 176.117 -0.590 0.000 1.283 139 I CA -0.408 60.596 61.300 -0.494 0.000 1.161 139 I CB -0.320 37.354 38.000 -0.542 0.000 1.012 139 I HN 0.248 nan 8.210 nan 0.000 0.421 140 F N 1.445 121.187 119.950 -0.347 0.000 2.379 140 F HA 0.596 5.123 4.527 0.000 0.000 0.332 140 F C 0.217 175.824 175.800 -0.322 0.000 1.096 140 F CA -0.890 56.848 58.000 -0.436 0.000 1.105 140 F CB 1.297 39.764 39.000 -0.887 0.000 1.189 140 F HN -0.325 nan 8.300 nan 0.000 0.515 141 V N 1.888 121.857 119.914 0.090 0.000 2.577 141 V HA 0.370 4.491 4.120 0.000 0.000 0.303 141 V C -0.458 175.740 176.094 0.174 0.000 1.042 141 V CA -0.741 61.620 62.300 0.101 0.000 0.872 141 V CB 1.858 33.720 31.823 0.064 0.000 0.998 141 V HN 0.818 nan 8.190 nan 0.000 0.423 142 S N 3.068 118.857 115.700 0.148 0.000 2.585 142 S HA 0.831 5.302 4.470 0.000 0.000 0.277 142 S C 0.127 174.733 174.600 0.010 0.000 1.241 142 S CA -0.463 57.805 58.200 0.114 0.000 1.041 142 S CB 1.674 64.933 63.200 0.099 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 -0.761 173.927 174.700 -0.020 0.000 1.232 143 T CA -0.744 61.362 62.100 0.009 0.000 1.009 143 T CB 1.788 70.728 68.868 0.120 0.000 1.254 143 T HN 0.430 nan 8.240 nan 0.000 0.504 144 T N 0.435 114.982 114.554 -0.013 0.000 2.861 144 T HA 0.524 4.874 4.350 0.000 0.000 0.287 144 T C -0.219 174.495 174.700 0.023 0.000 1.003 144 T CA -0.755 61.338 62.100 -0.012 0.000 0.977 144 T CB 0.993 69.882 68.868 0.034 0.000 0.996 144 T HN 0.707 nan 8.240 nan 0.000 0.448 145 R N 1.848 122.363 120.500 0.025 0.000 2.698 145 R HA 0.412 4.752 4.340 0.000 0.000 0.266 145 R C 0.334 176.651 176.300 0.028 0.000 1.026 145 R CA -0.180 55.940 56.100 0.033 0.000 1.102 145 R CB 0.316 30.639 30.300 0.037 0.000 0.978 145 R HN 0.693 nan 8.270 nan 0.000 0.436 146 A N 3.465 126.294 122.820 0.015 0.000 2.354 146 A HA 0.290 4.610 4.320 0.000 0.000 0.269 146 A C -0.120 177.384 177.584 -0.133 0.000 1.109 146 A CA -0.425 51.573 52.037 -0.065 0.000 0.800 146 A CB 0.542 19.525 19.000 -0.028 0.000 1.045 146 A HN 0.673 nan 8.150 nan 0.000 0.489 147 R N 0.647 120.971 120.500 -0.294 0.000 2.407 147 R HA 0.576 4.916 4.340 0.000 0.000 0.303 147 R C -1.685 174.283 176.300 -0.553 0.000 0.981 147 R CA -0.177 55.770 56.100 -0.254 0.000 0.905 147 R CB 1.262 31.513 30.300 -0.082 0.000 1.099 147 R HN 0.739 nan 8.270 nan 0.000 0.459 148 Y N 0.690 121.018 120.300 0.045 0.000 2.553 148 Y HA 0.209 4.759 4.550 0.000 0.000 0.347 148 Y C 0.282 176.204 175.900 0.037 0.000 1.019 148 Y CA -1.286 56.841 58.100 0.044 0.000 1.032 148 Y CB 1.394 39.879 38.460 0.043 0.000 1.284 148 Y HN 0.660 nan 8.280 nan 0.000 0.466 149 N N 0.015 118.830 118.700 0.192 0.000 2.366 149 N HA 0.041 4.781 4.740 0.000 0.000 0.277 149 N C -0.094 175.483 175.510 0.111 0.000 1.275 149 N CA -0.555 52.565 53.050 0.117 0.000 0.964 149 N CB 0.162 38.702 38.487 0.088 0.000 1.167 149 N HN 0.620 nan 8.380 nan 0.000 0.568 150 N N -0.961 117.783 118.700 0.073 0.000 2.551 150 N HA 0.040 4.780 4.740 0.000 0.000 0.199 150 N C 0.450 175.989 175.510 0.049 0.000 1.277 150 N CA 0.361 53.444 53.050 0.055 0.000 0.870 150 N CB -0.145 38.366 38.487 0.039 0.000 1.028 150 N HN 0.518 nan 8.380 nan 0.000 0.452 151 L N -1.613 119.647 121.223 0.063 0.000 2.817 151 L HA 0.354 4.694 4.340 0.000 0.000 0.248 151 L C 0.959 177.861 176.870 0.053 0.000 1.133 151 L CA 0.205 55.076 54.840 0.052 0.000 0.935 151 L CB 0.320 42.411 42.059 0.054 0.000 1.266 151 L HN 0.335 nan 8.230 nan 0.000 0.535 152 G N 1.158 110.003 108.800 0.074 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 0.021 175.013 174.900 0.153 0.000 0.984 152 G CA -0.273 44.850 45.100 0.037 0.000 0.660 152 G HN 0.171 nan 8.290 nan 0.000 0.525 153 L N 0.856 122.209 121.223 0.216 0.000 2.292 153 L HA 0.519 4.859 4.340 0.000 0.000 0.284 153 L C 0.827 177.892 176.870 0.325 0.000 1.065 153 L CA -0.784 54.202 54.840 0.243 0.000 0.806 153 L CB 1.415 43.557 42.059 0.137 0.000 1.175 153 L HN 0.362 nan 8.230 nan 0.000 0.431 154 E N 4.524 124.901 120.200 0.294 0.000 2.376 154 E HA 0.300 4.650 4.350 0.000 0.000 0.266 154 E C -0.687 175.885 176.600 -0.047 0.000 1.009 154 E CA -0.304 56.062 56.400 -0.056 0.000 0.902 154 E CB 0.755 30.400 29.700 -0.092 0.000 0.972 154 E HN 0.502 nan 8.360 nan 0.000 0.439 155 I N 0.267 120.764 120.570 -0.123 0.000 3.067 155 I HA 0.463 4.634 4.170 0.000 0.000 0.312 155 I C -0.252 175.840 176.117 -0.043 0.000 1.073 155 I CA -1.213 60.064 61.300 -0.039 0.000 1.016 155 I CB 1.803 39.797 38.000 -0.009 0.000 1.227 155 I HN 0.271 nan 8.210 nan 0.000 0.456 156 T N 4.123 118.680 114.554 0.005 0.000 2.905 156 T HA 0.175 4.525 4.350 0.000 0.000 0.299 156 T C -2.188 172.538 174.700 0.043 0.000 1.024 156 T CA -0.132 61.988 62.100 0.033 0.000 1.151 156 T CB -0.241 68.643 68.868 0.026 0.000 0.987 156 T HN 0.522 nan 8.240 nan 0.000 0.535 157 P HA 0.239 nan 4.420 nan 0.000 0.286 157 P C -0.743 176.701 177.300 0.239 0.000 1.292 157 P CA -1.224 61.975 63.100 0.164 0.000 0.842 157 P CB 0.792 32.611 31.700 0.200 0.000 1.207 158 W N 1.423 122.781 121.300 0.096 0.000 2.347 158 W HA 0.142 4.802 4.660 0.000 0.000 0.333 158 W C -0.848 175.708 176.519 0.061 0.000 1.383 158 W CA 1.353 58.726 57.345 0.045 0.000 1.283 158 W CB -0.083 29.399 29.460 0.037 0.000 1.253 158 W HN 0.168 nan 8.180 nan 0.000 0.563 159 T N 8.616 122.784 114.554 -0.642 0.000 2.861 159 T HA 0.318 4.668 4.350 0.000 0.000 0.287 159 T C -2.511 171.359 174.700 -1.383 0.000 1.003 159 T CA -1.440 60.109 62.100 -0.919 0.000 0.977 159 T CB 1.671 70.169 68.868 -0.617 0.000 0.996 159 T HN 0.120 nan 8.240 nan 0.000 0.448 160 P HA 0.155 nan 4.420 nan 0.000 0.267 160 P C 0.377 177.276 177.300 -0.668 0.000 1.200 160 P CA -0.010 62.523 63.100 -0.945 0.000 0.772 160 P CB 0.454 31.808 31.700 -0.577 0.000 0.855 161 H N 0.030 118.844 119.070 -0.427 0.000 2.462 161 H HA -0.080 4.476 4.556 0.000 0.000 0.292 161 H C 1.691 176.891 175.328 -0.213 0.000 1.049 161 H CA 1.312 57.179 56.048 -0.302 0.000 1.334 161 H CB 0.080 29.715 29.762 -0.211 0.000 1.404 161 H HN 0.433 nan 8.280 nan 0.000 0.544 162 S N 0.397 116.070 115.700 -0.046 0.000 2.603 162 S HA 0.133 4.603 4.470 0.000 0.000 0.220 162 S C 2.195 176.735 174.600 -0.101 0.000 0.967 162 S CA 0.225 58.407 58.200 -0.029 0.000 0.920 162 S CB 0.125 63.356 63.200 0.052 0.000 0.773 162 S HN 0.442 nan 8.310 nan 0.000 0.529 163 A N 3.259 125.938 122.820 -0.235 0.000 1.971 163 A HA -0.249 4.071 4.320 0.000 0.000 0.222 163 A C 1.829 179.300 177.584 -0.187 0.000 1.182 163 A CA 2.082 53.930 52.037 -0.315 0.000 0.649 163 A CB -1.148 17.487 19.000 -0.609 0.000 0.818 163 A HN 0.737 nan 8.150 nan 0.000 0.458 164 N N -0.034 118.583 118.700 -0.138 0.000 2.461 164 N HA 0.047 4.787 4.740 0.000 0.000 0.188 164 N C -0.687 174.806 175.510 -0.028 0.000 1.134 164 N CA 0.235 53.243 53.050 -0.070 0.000 0.878 164 N CB -0.023 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 1.288 119.970 118.700 -0.030 0.000 2.417 165 N HA 0.285 5.025 4.740 0.000 0.000 0.274 165 N C -0.624 174.883 175.510 -0.006 0.000 0.987 165 N CA -0.748 52.293 53.050 -0.014 0.000 0.912 165 N CB 0.876 39.353 38.487 -0.018 0.000 1.177 165 N HN 0.009 nan 8.380 nan 0.000 0.490 166 N N 0.426 119.120 118.700 -0.010 0.000 2.615 166 N HA -0.265 4.475 4.740 0.000 0.000 0.167 166 N C -0.670 174.812 175.510 -0.048 0.000 0.858 166 N CA 0.667 53.695 53.050 -0.038 0.000 0.890 166 N CB -0.358 38.108 38.487 -0.035 0.000 0.837 166 N HN 0.388 nan 8.380 nan 0.000 0.671 167 I N 1.383 121.895 120.570 -0.097 0.000 2.312 167 I HA 0.430 4.600 4.170 0.000 0.000 0.291 167 I C 0.426 176.537 176.117 -0.009 0.000 1.031 167 I CA -0.023 61.205 61.300 -0.121 0.000 1.293 167 I CB 0.509 38.386 38.000 -0.205 0.000 1.403 167 I HN 0.327 nan 8.210 nan 0.000 0.484 168 I N 6.122 126.699 120.570 0.011 0.000 2.769 168 I HA 0.457 4.627 4.170 0.000 0.000 0.298 168 I C -1.444 174.732 176.117 0.099 0.000 1.128 168 I CA -0.607 60.791 61.300 0.163 0.000 1.031 168 I CB 2.214 40.361 38.000 0.244 0.000 1.235 168 I HN 0.337 nan 8.210 nan 0.000 0.423 169 Y N 4.607 125.108 120.300 0.334 0.000 2.468 169 Y HA 0.536 5.086 4.550 0.000 0.000 0.342 169 Y C -0.108 175.851 175.900 0.100 0.000 1.021 169 Y CA -0.673 57.517 58.100 0.150 0.000 1.079 169 Y CB 1.634 39.986 38.460 -0.181 0.000 1.226 169 Y HN 0.372 nan 8.280 nan 0.000 0.460 170 R N 3.031 123.545 120.500 0.023 0.000 2.396 170 R HA 0.337 4.678 4.340 0.000 0.000 0.292 170 R C -1.716 174.370 176.300 -0.355 0.000 1.240 170 R CA -0.475 55.400 56.100 -0.376 0.000 1.270 170 R CB 0.011 30.020 30.300 -0.485 0.000 1.108 170 R HN 0.689 nan 8.270 nan 0.000 0.573 171 Y N 1.265 121.494 120.300 -0.118 0.000 2.346 171 Y HA 0.056 4.606 4.550 0.000 0.000 0.330 171 Y C 0.673 176.503 175.900 -0.118 0.000 1.178 171 Y CA 0.115 58.204 58.100 -0.018 0.000 1.331 171 Y CB 0.805 39.392 38.460 0.212 0.000 1.253 171 Y HN 0.444 nan 8.280 nan 0.000 0.529 172 E N 3.803 124.039 120.200 0.060 0.000 2.133 172 E HA 0.548 4.898 4.350 0.000 0.000 0.274 172 E C -1.566 175.016 176.600 -0.030 0.000 0.930 172 E CA -0.456 55.896 56.400 -0.080 0.000 0.770 172 E CB 0.676 30.315 29.700 -0.101 0.000 1.104 172 E HN 0.598 nan 8.360 nan 0.000 0.403 173 I N 4.006 124.477 120.570 -0.165 0.000 2.608 173 I HA 0.399 4.569 4.170 0.000 0.000 0.295 173 I C -1.166 174.762 176.117 -0.315 0.000 1.049 173 I CA -0.725 60.535 61.300 -0.067 0.000 1.063 173 I CB 1.610 39.601 38.000 -0.014 0.000 1.248 173 I HN 0.486 nan 8.210 nan 0.000 0.424 174 F N 4.430 124.545 119.950 0.276 0.000 2.659 174 F HA 0.765 5.292 4.527 0.000 0.000 0.342 174 F C 0.045 176.032 175.800 0.310 0.000 1.168 174 F CA -0.382 57.802 58.000 0.308 0.000 1.003 174 F CB 1.759 41.010 39.000 0.419 0.000 1.267 174 F HN 0.463 nan 8.300 nan 0.000 0.463 175 A N 3.976 126.938 122.820 0.236 0.000 2.566 175 A HA 0.957 5.277 4.320 0.000 0.000 0.292 175 A C -3.043 174.530 177.584 -0.018 0.000 1.112 175 A CA -1.797 50.160 52.037 -0.133 0.000 0.707 175 A CB 2.161 20.797 19.000 -0.607 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 0.735 178.106 177.300 0.118 0.000 1.253 176 P CA 1.419 64.518 63.100 -0.002 0.000 0.800 176 P CB 1.206 32.880 31.700 -0.044 0.000 0.961 177 G N 1.620 110.499 108.800 0.132 0.000 2.539 177 G HA2 0.257 4.217 3.960 0.000 0.000 0.256 177 G HA3 0.257 4.217 3.960 0.000 0.000 0.256 177 G C 0.025 174.936 174.900 0.018 0.000 1.233 177 G CA 0.441 45.622 45.100 0.134 0.000 0.936 177 G HN 1.287 nan 8.290 nan 0.000 0.571 178 G N -2.129 106.572 108.800 -0.166 0.000 2.697 178 G HA2 0.366 4.326 3.960 0.000 0.000 0.686 178 G HA3 0.366 4.326 3.960 0.000 0.000 0.686 178 G C -0.504 174.220 174.900 -0.294 0.000 1.179 178 G CA 0.009 44.655 45.100 -0.756 0.000 0.765 178 G HN 1.573 nan 8.290 nan 0.000 0.649 179 I N 1.248 121.660 120.570 -0.264 0.000 2.395 179 I HA 0.236 4.406 4.170 0.000 0.000 0.289 179 I C 0.229 176.277 176.117 -0.115 0.000 1.023 179 I CA -0.443 60.788 61.300 -0.116 0.000 1.350 179 I CB 1.492 39.447 38.000 -0.075 0.000 1.409 179 I HN 0.479 nan 8.210 nan 0.000 0.507 180 D N 7.278 127.641 120.400 -0.062 0.000 2.453 180 D HA 0.100 4.740 4.640 0.000 0.000 0.223 180 D C 1.155 177.442 176.300 -0.022 0.000 1.183 180 D CA -0.170 53.807 54.000 -0.037 0.000 0.933 180 D CB 0.689 41.480 40.800 -0.015 0.000 1.038 180 D HN 0.301 nan 8.370 nan 0.000 0.513 181 I N 3.539 124.112 120.570 0.006 0.000 2.163 181 I HA -0.279 3.891 4.170 0.000 0.000 0.243 181 I C 2.098 178.285 176.117 0.116 0.000 1.085 181 I CA 0.975 62.343 61.300 0.113 0.000 1.347 181 I CB -1.217 36.835 38.000 0.086 0.000 1.044 181 I HN 0.453 nan 8.210 nan 0.000 0.408 182 N N 1.564 120.287 118.700 0.038 0.000 2.104 182 N HA -0.167 4.573 4.740 0.000 0.000 0.190 182 N C 1.686 177.193 175.510 -0.005 0.000 1.024 182 N CA 2.047 55.108 53.050 0.018 0.000 0.853 182 N CB -0.104 38.380 38.487 -0.006 0.000 1.008 182 N HN 0.317 nan 8.380 nan 0.000 0.424 183 A N -1.163 121.642 122.820 -0.025 0.000 2.072 183 A HA 0.132 4.452 4.320 0.000 0.000 0.216 183 A C 2.160 179.758 177.584 0.024 0.000 1.156 183 A CA 1.104 53.113 52.037 -0.047 0.000 0.701 183 A CB -0.257 18.690 19.000 -0.088 0.000 0.816 183 A HN 0.363 nan 8.150 nan 0.000 0.458 184 S N -0.996 114.641 115.700 -0.105 0.000 2.439 184 S HA 0.309 4.779 4.470 0.000 0.000 0.224 184 S C 0.011 174.181 174.600 -0.717 0.000 1.029 184 S CA 0.278 58.212 58.200 -0.443 0.000 0.946 184 S CB -0.121 62.630 63.200 -0.748 0.000 0.797 184 S HN 0.440 nan 8.310 nan 0.000 0.504 185 F N 1.395 121.303 119.950 -0.071 0.000 2.593 185 F HA 0.508 5.035 4.527 0.000 0.000 0.320 185 F C 0.419 176.131 175.800 -0.146 0.000 1.060 185 F CA -1.401 56.527 58.000 -0.120 0.000 0.940 185 F CB 1.064 39.976 39.000 -0.148 0.000 1.268 185 F HN -0.166 nan 8.300 nan 0.000 0.475 186 S N 0.824 116.525 115.700 0.002 0.000 2.565 186 S HA 0.388 4.859 4.470 0.000 0.000 0.274 186 S C 0.989 175.467 174.600 -0.204 0.000 1.309 186 S CA -0.762 57.327 58.200 -0.184 0.000 1.043 186 S CB 1.403 64.367 63.200 -0.394 0.000 0.939 186 S HN 0.744 nan 8.310 nan 0.000 0.504 187 R N 1.717 122.105 120.500 -0.187 0.000 2.097 187 R HA -0.113 4.227 4.340 0.000 0.000 0.236 187 R C 1.646 177.889 176.300 -0.095 0.000 1.135 187 R CA 1.761 57.791 56.100 -0.118 0.000 0.934 187 R CB -0.371 29.882 30.300 -0.078 0.000 0.846 187 R HN 0.696 nan 8.270 nan 0.000 0.431 188 N N 0.132 118.749 118.700 -0.139 0.000 2.336 188 N HA -0.017 4.723 4.740 0.000 0.000 0.189 188 N C -0.470 175.084 175.510 0.073 0.000 1.113 188 N CA 0.128 53.213 53.050 0.058 0.000 0.858 188 N CB 0.424 38.987 38.487 0.128 0.000 0.970 188 N HN 0.344 nan 8.380 nan 0.000 0.471 189 H N 0.196 119.056 119.070 -0.350 0.000 2.495 189 H HA 0.125 4.681 4.556 0.000 0.000 0.350 189 H C 0.614 175.361 175.328 -0.968 0.000 1.202 189 H CA -0.988 54.748 56.048 -0.520 0.000 1.322 189 H CB 0.924 30.223 29.762 -0.772 0.000 1.544 189 H HN 0.199 nan 8.280 nan 0.000 0.565 190 N N 2.342 120.546 118.700 -0.827 0.000 2.317 190 N HA -0.005 4.735 4.740 0.000 0.000 0.245 190 N C -2.174 173.010 175.510 -0.543 0.000 1.294 190 N CA -1.340 51.097 53.050 -1.023 0.000 0.924 190 N CB 0.490 38.733 38.487 -0.408 0.000 1.186 190 N HN 0.346 nan 8.380 nan 0.000 0.495 191 P HA 0.162 nan 4.420 nan 0.000 0.253 191 P C -0.624 176.552 177.300 -0.207 0.000 1.508 191 P CA -0.281 62.605 63.100 -0.356 0.000 0.883 191 P CB -0.939 30.558 31.700 -0.339 0.000 1.519 192 F N -1.597 118.252 119.950 -0.169 0.000 3.067 192 F HA -0.182 4.345 4.527 0.000 0.000 0.279 192 F C -1.401 174.284 175.800 -0.191 0.000 0.945 192 F CA -0.307 57.605 58.000 -0.147 0.000 0.948 192 F CB -2.608 36.326 39.000 -0.111 0.000 0.898 192 F HN 0.215 nan 8.300 nan 0.000 0.746 193 P HA 0.144 nan 4.420 nan 0.000 0.276 193 P C -0.058 177.160 177.300 -0.137 0.000 1.261 193 P CA -0.416 62.575 63.100 -0.183 0.000 0.800 193 P CB 0.774 32.309 31.700 -0.276 0.000 1.066 194 N N 1.406 119.984 118.700 -0.204 0.000 2.402 194 N HA -0.037 4.703 4.740 0.000 0.000 0.259 194 N C 1.187 176.617 175.510 -0.133 0.000 1.167 194 N CA 0.229 53.151 53.050 -0.212 0.000 0.949 194 N CB 0.035 38.186 38.487 -0.561 0.000 1.212 194 N HN 0.137 nan 8.380 nan 0.000 0.493 195 Q N 1.773 121.544 119.800 -0.049 0.000 2.294 195 Q HA -0.227 4.113 4.340 0.000 0.000 0.215 195 Q C 0.145 176.131 176.000 -0.024 0.000 1.000 195 Q CA 1.629 57.422 55.803 -0.018 0.000 0.916 195 Q CB -0.162 28.579 28.738 0.005 0.000 0.932 195 Q HN 0.681 nan 8.270 nan 0.000 0.420 196 D N 0.488 120.867 120.400 -0.034 0.000 2.336 196 D HA 0.015 4.655 4.640 0.000 0.000 0.229 196 D C 0.117 176.378 176.300 -0.065 0.000 1.061 196 D CA 0.115 54.102 54.000 -0.022 0.000 0.875 196 D CB 0.008 40.825 40.800 0.029 0.000 0.904 196 D HN 0.307 nan 8.370 nan 0.000 0.525 197 E N 0.529 120.664 120.200 -0.109 0.000 2.343 197 E HA 0.214 4.564 4.350 0.000 0.000 0.269 197 E C -0.666 175.895 176.600 -0.066 0.000 1.047 197 E CA -0.436 55.892 56.400 -0.121 0.000 0.874 197 E CB 0.695 30.291 29.700 -0.173 0.000 1.033 197 E HN -0.140 nan 8.360 nan 0.000 0.409 198 I N 3.807 124.345 120.570 -0.053 0.000 2.439 198 I HA 0.177 4.347 4.170 0.000 0.000 0.285 198 I C -0.477 175.562 176.117 -0.131 0.000 1.021 198 I CA -0.536 60.701 61.300 -0.104 0.000 1.091 198 I CB 1.280 39.245 38.000 -0.059 0.000 1.242 198 I HN 0.463 nan 8.210 nan 0.000 0.439 199 T N 6.525 120.962 114.554 -0.196 0.000 2.837 199 T HA 0.574 4.924 4.350 0.000 0.000 0.285 199 T C -0.423 174.134 174.700 -0.239 0.000 0.984 199 T CA -0.180 61.865 62.100 -0.091 0.000 1.049 199 T CB 0.741 69.582 68.868 -0.045 0.000 0.947 199 T HN 0.113 nan 8.240 nan 0.000 0.472 200 F N 3.867 123.874 119.950 0.094 0.000 2.382 200 F HA 0.368 4.895 4.527 0.000 0.000 0.361 200 F C -2.278 173.571 175.800 0.081 0.000 1.109 200 F CA -2.651 55.393 58.000 0.073 0.000 1.031 200 F CB 1.469 40.465 39.000 -0.007 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 0.740 177.971 177.300 -0.116 0.000 1.226 201 P CA 0.590 63.724 63.100 0.056 0.000 0.765 201 P CB 0.989 32.782 31.700 0.155 0.000 0.835 202 G N 2.402 111.069 108.800 -0.222 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 0.583 175.377 174.900 -0.177 0.000 0.979 202 G CA 0.234 45.167 45.100 -0.278 0.000 0.641 202 G HN 0.981 nan 8.290 nan 0.000 0.530 203 G N -1.002 107.760 108.800 -0.062 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 -0.297 174.574 174.900 -0.048 0.000 1.338 203 G CA 0.120 45.213 45.100 -0.011 0.000 0.883 203 G HN 1.439 nan 8.290 nan 0.000 0.570 204 I N 0.213 120.759 120.570 -0.039 0.000 2.686 204 I HA 0.486 4.656 4.170 0.000 0.000 0.295 204 I C 0.561 176.697 176.117 0.032 0.000 1.114 204 I CA -0.866 60.377 61.300 -0.094 0.000 1.038 204 I CB 2.178 40.082 38.000 -0.160 0.000 1.238 204 I HN 0.573 nan 8.210 nan 0.000 0.420 205 R N 4.820 125.427 120.500 0.180 0.000 2.490 205 R HA 0.266 4.606 4.340 0.000 0.000 0.278 205 R C -1.697 174.658 176.300 0.091 0.000 1.069 205 R CA -1.477 54.709 56.100 0.143 0.000 1.080 205 R CB 0.417 30.823 30.300 0.176 0.000 1.030 205 R HN 0.301 nan 8.270 nan 0.000 0.491 206 P HA -0.256 nan 4.420 nan 0.000 0.216 206 P C 0.633 177.865 177.300 -0.114 0.000 1.150 206 P CA 1.432 64.457 63.100 -0.125 0.000 0.843 206 P CB -0.006 31.607 31.700 -0.145 0.000 0.787 207 E N -1.114 118.951 120.200 -0.224 0.000 2.396 207 E HA -0.172 4.178 4.350 0.000 0.000 0.200 207 E C 0.739 177.078 176.600 -0.436 0.000 1.023 207 E CA 0.894 57.061 56.400 -0.389 0.000 0.857 207 E CB -1.000 28.338 29.700 -0.602 0.000 0.775 207 E HN 0.264 nan 8.360 nan 0.000 0.525 208 F N 0.820 120.803 119.950 0.055 0.000 2.695 208 F HA 0.342 4.869 4.527 0.000 0.000 0.303 208 F C 0.688 176.713 175.800 0.376 0.000 1.091 208 F CA -0.335 57.784 58.000 0.199 0.000 1.300 208 F CB 0.474 39.507 39.000 0.055 0.000 1.071 208 F HN -0.110 nan 8.300 nan 0.000 0.578 209 I N 0.723 121.512 120.570 0.365 0.000 2.291 209 I HA 0.229 4.400 4.170 0.000 0.000 0.290 209 I C 1.426 177.578 176.117 0.059 0.000 1.050 209 I CA -0.212 61.228 61.300 0.234 0.000 1.245 209 I CB 1.298 39.398 38.000 0.165 0.000 1.405 209 I HN 0.029 nan 8.210 nan 0.000 0.478 210 R N 4.122 124.507 120.500 -0.192 0.000 2.062 210 R HA -0.025 4.315 4.340 0.000 0.000 0.229 210 R C 0.655 176.769 176.300 -0.309 0.000 1.128 210 R CA 1.352 57.032 56.100 -0.700 0.000 0.960 210 R CB 0.341 29.983 30.300 -1.098 0.000 0.855 210 R HN 0.812 nan 8.270 nan 0.000 0.432 211 S N -2.527 113.159 115.700 -0.024 0.000 2.727 211 S HA 0.456 4.926 4.470 0.000 0.000 0.278 211 S C -0.840 173.919 174.600 0.265 0.000 1.186 211 S CA -0.675 57.641 58.200 0.193 0.000 0.836 211 S CB 2.091 65.358 63.200 0.112 0.000 1.186 211 S HN 0.046 nan 8.310 nan 0.000 0.499 212 T N 0.338 115.031 114.554 0.232 0.000 2.957 212 T HA 0.532 4.882 4.350 0.000 0.000 0.336 212 T C -2.363 172.474 174.700 0.228 0.000 1.462 212 T CA -0.450 61.617 62.100 -0.055 0.000 1.073 212 T CB 0.806 69.254 68.868 -0.699 0.000 1.319 212 T HN 0.521 nan 8.240 nan 0.000 0.485 213 Y N 2.292 122.552 120.300 -0.066 0.000 2.320 213 Y HA 0.477 5.027 4.550 0.000 0.000 0.334 213 Y C 0.653 176.476 175.900 -0.128 0.000 1.055 213 Y CA -1.626 56.392 58.100 -0.136 0.000 1.143 213 Y CB 1.230 39.515 38.460 -0.291 0.000 1.193 213 Y HN 0.659 nan 8.280 nan 0.000 0.477 214 E N 3.729 123.940 120.200 0.019 0.000 2.081 214 E HA 0.285 4.635 4.350 0.000 0.000 0.281 214 E C -1.714 174.757 176.600 -0.215 0.000 0.986 214 E CA -0.347 55.983 56.400 -0.117 0.000 0.796 214 E CB 0.458 30.269 29.700 0.186 0.000 1.085 214 E HN 0.515 nan 8.360 nan 0.000 0.398 215 Y N 2.464 122.737 120.300 -0.044 0.000 2.361 215 Y HA 0.301 4.851 4.550 0.000 0.000 0.332 215 Y C -0.022 176.023 175.900 0.242 0.000 1.101 215 Y CA -0.471 57.683 58.100 0.090 0.000 1.137 215 Y CB 1.539 40.075 38.460 0.126 0.000 1.207 215 Y HN 0.498 nan 8.280 nan 0.000 0.463 216 H N 2.490 121.635 119.070 0.125 0.000 2.970 216 H HA 0.208 4.764 4.556 0.000 0.000 0.315 216 H C -0.623 174.753 175.328 0.080 0.000 0.992 216 H CA -1.055 55.032 56.048 0.066 0.000 1.363 216 H CB 0.762 30.543 29.762 0.032 0.000 1.532 216 H HN 0.806 nan 8.280 nan 0.000 0.514 217 N N 2.186 120.970 118.700 0.141 0.000 2.738 217 N HA -0.229 4.511 4.740 0.000 0.000 0.249 217 N C 1.062 176.631 175.510 0.099 0.000 1.047 217 N CA 0.754 53.855 53.050 0.086 0.000 0.707 217 N CB -0.700 37.827 38.487 0.067 0.000 0.937 217 N HN 1.099 nan 8.380 nan 0.000 0.545 218 G N -1.104 107.772 108.800 0.126 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 -0.218 174.837 174.900 0.258 0.000 0.976 218 G CA 0.609 45.778 45.100 0.114 0.000 0.655 218 G HN 0.556 nan 8.290 nan 0.000 0.533 219 E N -0.297 120.082 120.200 0.299 0.000 2.176 219 E HA 0.546 4.896 4.350 0.000 0.000 0.267 219 E C 0.544 177.223 176.600 0.131 0.000 0.893 219 E CA -0.955 55.577 56.400 0.219 0.000 0.761 219 E CB 1.432 31.192 29.700 0.101 0.000 1.133 219 E HN 0.336 nan 8.360 nan 0.000 0.409 220 I N 3.238 123.780 120.570 -0.045 0.000 2.683 220 I HA -0.104 4.066 4.170 0.000 0.000 0.286 220 I C 0.810 176.758 176.117 -0.282 0.000 1.175 220 I CA 0.305 61.363 61.300 -0.403 0.000 1.429 220 I CB 0.558 38.264 38.000 -0.489 0.000 1.371 220 I HN 0.483 nan 8.210 nan 0.000 0.569 221 V N 5.768 125.482 119.914 -0.334 0.000 3.359 221 V HA 0.223 4.343 4.120 0.000 0.000 0.245 221 V C 0.543 176.461 176.094 -0.293 0.000 1.247 221 V CA 0.409 62.514 62.300 -0.325 0.000 1.145 221 V CB 0.368 31.860 31.823 -0.552 0.000 0.906 221 V HN 0.791 nan 8.190 nan 0.000 0.464 222 R N -0.622 119.705 120.500 -0.289 0.000 2.692 222 R HA 0.559 4.899 4.340 0.000 0.000 0.269 222 R C -2.145 173.982 176.300 -0.287 0.000 1.030 222 R CA -0.609 55.297 56.100 -0.323 0.000 0.882 222 R CB 2.081 32.141 30.300 -0.400 0.000 1.250 222 R HN 0.131 nan 8.270 nan 0.000 0.465 223 I N 2.572 122.949 120.570 -0.320 0.000 2.439 223 I HA 0.328 4.498 4.170 0.000 0.000 0.283 223 I C -1.112 174.947 176.117 -0.098 0.000 1.023 223 I CA -0.573 60.661 61.300 -0.110 0.000 1.100 223 I CB 1.320 39.258 38.000 -0.102 0.000 1.238 223 I HN 0.492 nan 8.210 nan 0.000 0.445 224 W N 6.980 128.352 121.300 0.119 0.000 2.381 224 W HA 0.551 5.211 4.660 0.000 0.000 0.329 224 W C -0.189 176.453 176.519 0.204 0.000 1.157 224 W CA -0.412 57.044 57.345 0.184 0.000 1.240 224 W CB 1.014 30.583 29.460 0.181 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 0.317 0.000 2.509 225 I HA 0.132 4.302 4.170 0.000 0.000 0.293 225 I C -0.507 175.401 176.117 -0.348 0.000 1.020 225 I CA -1.050 60.172 61.300 -0.129 0.000 1.088 225 I CB 1.627 39.333 38.000 -0.490 0.000 1.267 225 I HN 0.373 nan 8.210 nan 0.000 0.430 226 N N 8.697 127.050 118.700 -0.578 0.000 2.500 226 N HA 0.274 5.014 4.740 0.000 0.000 0.236 226 N C -1.608 173.710 175.510 -0.320 0.000 1.022 226 N CA -2.206 50.426 53.050 -0.697 0.000 0.935 226 N CB 1.257 39.088 38.487 -1.094 0.000 1.147 226 N HN 0.274 nan 8.380 nan 0.000 0.512 227 P HA -0.130 nan 4.420 nan 0.000 0.218 227 P C 0.057 177.390 177.300 0.054 0.000 1.148 227 P CA 1.207 64.302 63.100 -0.009 0.000 0.822 227 P CB 0.342 32.147 31.700 0.175 0.000 0.784 228 N N -0.819 117.899 118.700 0.031 0.000 2.449 228 N HA -0.021 4.719 4.740 0.000 0.000 0.191 228 N C 0.433 175.921 175.510 -0.038 0.000 1.161 228 N CA -0.100 52.954 53.050 0.007 0.000 0.863 228 N CB -0.580 37.923 38.487 0.027 0.000 0.980 228 N HN 0.167 nan 8.380 nan 0.000 0.458 229 F N 1.768 121.615 119.950 -0.172 0.000 2.607 229 F HA -0.074 4.453 4.527 0.000 0.000 0.374 229 F C 1.754 177.465 175.800 -0.147 0.000 1.104 229 F CA -0.655 57.241 58.000 -0.173 0.000 1.296 229 F CB 0.578 39.496 39.000 -0.138 0.000 1.085 229 F HN -0.132 nan 8.300 nan 0.000 0.584 230 I N 3.402 123.330 120.570 -1.069 0.000 2.229 230 I HA -0.325 3.845 4.170 0.000 0.000 0.250 230 I C 0.807 176.548 176.117 -0.625 0.000 1.096 230 I CA 1.757 62.541 61.300 -0.859 0.000 1.358 230 I CB -0.608 36.848 38.000 -0.907 0.000 1.047 230 I HN 0.663 nan 8.210 nan 0.000 0.422 231 N N -0.297 117.950 118.700 -0.756 0.000 2.841 231 N HA 0.269 5.009 4.740 0.000 0.000 0.257 231 N C -2.075 173.470 175.510 0.058 0.000 1.396 231 N CA -2.214 50.695 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 0.939 64.126 63.100 0.144 0.000 0.800 232 P CB 0.226 31.981 31.700 0.091 0.000 0.772 233 S N -0.319 115.428 115.700 0.079 0.000 2.419 233 S HA -0.166 4.304 4.470 0.000 0.000 0.235 233 S C 1.835 176.479 174.600 0.073 0.000 1.019 233 S CA 2.056 60.293 58.200 0.061 0.000 0.982 233 S CB -1.752 61.466 63.200 0.031 0.000 0.789 233 S HN 0.371 nan 8.310 nan 0.000 0.490 234 T N -0.876 113.736 114.554 0.096 0.000 3.086 234 T HA 0.326 4.676 4.350 0.000 0.000 0.250 234 T C 1.623 176.368 174.700 0.075 0.000 1.074 234 T CA -0.022 62.121 62.100 0.073 0.000 0.988 234 T CB -0.472 68.421 68.868 0.043 0.000 0.988 234 T HN 0.387 nan 8.240 nan 0.000 0.530 235 L N 1.033 122.328 121.223 0.120 0.000 2.263 235 L HA -0.111 4.229 4.340 0.000 0.000 0.216 235 L C 2.666 179.611 176.870 0.123 0.000 1.111 235 L CA 1.201 56.108 54.840 0.111 0.000 0.773 235 L CB -0.741 41.438 42.059 0.200 0.000 0.906 235 L HN 0.361 nan 8.230 nan 0.000 0.439 236 N N 0.497 119.262 118.700 0.110 0.000 2.106 236 N HA -0.176 4.564 4.740 0.000 0.000 0.188 236 N C 1.228 176.784 175.510 0.076 0.000 1.029 236 N CA 1.322 54.428 53.050 0.093 0.000 0.848 236 N CB -0.062 38.467 38.487 0.070 0.000 1.007 236 N HN 0.243 nan 8.380 nan 0.000 0.423 237 D N -0.094 120.342 120.400 0.060 0.000 2.403 237 D HA -0.060 4.580 4.640 0.000 0.000 0.227 237 D C -0.083 176.264 176.300 0.079 0.000 0.995 237 D CA 0.170 54.205 54.000 0.058 0.000 0.928 237 D CB -0.255 40.568 40.800 0.038 0.000 0.887 237 D HN 0.051 nan 8.370 nan 0.000 0.529 238 V N 2.583 122.548 119.914 0.084 0.000 2.416 238 V HA -0.060 4.060 4.120 0.000 0.000 0.267 238 V C 1.052 177.223 176.094 0.129 0.000 1.007 238 V CA -0.111 62.255 62.300 0.110 0.000 1.102 238 V CB -0.569 31.316 31.823 0.104 0.000 1.035 238 V HN 0.178 nan 8.190 nan 0.000 0.473 239 S N 4.153 119.945 115.700 0.153 0.000 2.596 239 S HA 0.740 5.210 4.470 0.000 0.000 0.260 239 S C 0.356 175.059 174.600 0.172 0.000 1.336 239 S CA 0.043 58.334 58.200 0.151 0.000 0.993 239 S CB 1.539 64.844 63.200 0.175 0.000 0.923 239 S HN 1.517 nan 8.310 nan 0.000 0.567 240 G N -0.228 108.632 108.800 0.099 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 -3.489 171.371 174.900 -0.067 0.000 1.481 240 G CA -1.105 43.980 45.100 -0.025 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 0.330 177.577 177.300 -0.088 0.000 1.215 241 P CA -0.157 62.883 63.100 -0.100 0.000 0.780 241 P CB 0.694 32.311 31.700 -0.139 0.000 0.898 242 S N 1.286 116.953 115.700 -0.055 0.000 2.601 242 S HA 0.232 4.702 4.470 0.000 0.000 0.271 242 S C 0.446 175.011 174.600 -0.057 0.000 1.305 242 S CA -0.700 57.472 58.200 -0.046 0.000 1.022 242 S CB 0.238 63.423 63.200 -0.026 0.000 0.940 242 S HN 0.559 nan 8.310 nan 0.000 0.525 243 N N -0.317 118.350 118.700 -0.055 0.000 2.818 243 N HA -0.135 4.605 4.740 0.000 0.000 0.250 243 N C -1.124 174.337 175.510 -0.082 0.000 1.108 243 N CA 0.782 53.797 53.050 -0.058 0.000 0.745 243 N CB -1.219 37.240 38.487 -0.046 0.000 1.104 243 N HN 0.732 nan 8.380 nan 0.000 0.557 244 I N 1.143 121.650 120.570 -0.104 0.000 2.439 244 I HA 0.119 4.289 4.170 0.000 0.000 0.283 244 I C 0.427 176.455 176.117 -0.149 0.000 1.023 244 I CA -0.757 60.456 61.300 -0.145 0.000 1.100 244 I CB 1.745 39.626 38.000 -0.197 0.000 1.238 244 I HN 0.018 nan 8.210 nan 0.000 0.445 245 S N 4.514 120.124 115.700 -0.150 0.000 2.885 245 S HA -0.097 4.373 4.470 0.000 0.000 0.334 245 S C 0.096 174.586 174.600 -0.184 0.000 1.224 245 S CA -0.164 57.945 58.200 -0.152 0.000 1.080 245 S CB 0.145 63.246 63.200 -0.166 0.000 0.801 245 S HN 0.669 nan 8.310 nan 0.000 0.510 246 K N 3.826 124.158 120.400 -0.113 0.000 2.265 246 K HA 0.334 4.654 4.320 0.000 0.000 0.242 246 K C -0.591 176.001 176.600 -0.013 0.000 1.137 246 K CA -0.490 55.757 56.287 -0.066 0.000 1.082 246 K CB 0.055 32.561 32.500 0.011 0.000 1.731 246 K HN 0.617 nan 8.250 nan 0.000 0.392 247 V N 3.123 122.936 119.914 -0.168 0.000 2.924 247 V HA 0.143 4.263 4.120 0.000 0.000 0.305 247 V C 0.099 176.322 176.094 0.215 0.000 1.073 247 V CA -0.235 62.005 62.300 -0.099 0.000 1.098 247 V CB 0.420 31.913 31.823 -0.551 0.000 1.000 247 V HN 0.395 nan 8.190 nan 0.000 0.484 248 F N 2.393 122.430 119.950 0.145 0.000 2.388 248 F HA 0.372 4.899 4.527 0.000 0.000 0.358 248 F C -0.009 176.096 175.800 0.508 0.000 1.122 248 F CA -1.094 57.087 58.000 0.302 0.000 1.056 248 F CB 0.937 40.070 39.000 0.221 0.000 1.155 248 F HN 0.636 nan 8.300 nan 0.000 0.461 249 W N 6.545 128.110 121.300 0.441 0.000 2.158 249 W HA 0.345 5.005 4.660 0.000 0.000 0.339 249 W C -0.643 176.121 176.519 0.408 0.000 1.294 249 W CA 0.342 57.995 57.345 0.513 0.000 1.231 249 W CB 0.255 30.060 29.460 0.574 0.000 1.143 249 W HN 0.642 nan 8.180 nan 0.000 0.571 250 H N 1.657 120.329 119.070 -0.664 0.000 2.974 250 H HA 0.322 4.878 4.556 0.000 0.000 0.366 250 H C -0.852 173.598 175.328 -1.464 0.000 1.155 250 H CA -1.332 54.206 56.048 -0.851 0.000 1.186 250 H CB 0.791 30.401 29.762 -0.253 0.000 1.799 250 H HN 0.552 nan 8.280 nan 0.000 0.541 251 E N 1.762 121.321 120.200 -1.068 0.000 2.565 251 E HA -0.175 4.175 4.350 0.000 0.000 0.268 251 E C -0.024 176.463 176.600 -0.189 0.000 1.000 251 E CA 0.683 56.747 56.400 -0.560 0.000 0.964 251 E CB 0.146 29.762 29.700 -0.141 0.000 0.955 251 E HN 0.786 nan 8.360 nan 0.000 0.459 252 N N 1.719 120.409 118.700 -0.016 0.000 2.681 252 N HA -0.269 4.471 4.740 0.000 0.000 0.250 252 N C -0.524 175.010 175.510 0.040 0.000 1.133 252 N CA 0.975 54.054 53.050 0.049 0.000 0.732 252 N CB -1.251 37.268 38.487 0.053 0.000 1.107 252 N HN 0.573 nan 8.380 nan 0.000 0.559 253 H N 1.520 120.446 119.070 -0.239 0.000 3.115 253 H HA 0.001 4.557 4.556 0.000 0.000 0.324 253 H C 1.628 176.949 175.328 -0.013 0.000 1.007 253 H CA 1.560 57.413 56.048 -0.324 0.000 1.385 253 H CB 0.908 30.346 29.762 -0.539 0.000 1.351 253 H HN 0.307 nan 8.280 nan 0.000 0.592 254 S N 3.133 118.982 115.700 0.248 0.000 2.383 254 S HA -0.161 4.309 4.470 0.000 0.000 0.229 254 S C 0.971 175.790 174.600 0.366 0.000 1.030 254 S CA 1.616 59.977 58.200 0.269 0.000 1.002 254 S CB 0.005 63.307 63.200 0.170 0.000 0.829 254 S HN 0.794 nan 8.310 nan 0.000 0.467 255 E N 0.344 120.908 120.200 0.607 0.000 2.499 255 E HA 0.293 4.643 4.350 0.000 0.000 0.199 255 E C 1.017 177.845 176.600 0.379 0.000 1.016 255 E CA 0.139 56.803 56.400 0.440 0.000 0.933 255 E CB 0.463 30.424 29.700 0.435 0.000 1.050 255 E HN 0.609 nan 8.360 nan 0.000 0.462 256 G N 1.096 109.970 108.800 0.123 0.000 3.448 256 G HA2 -0.039 3.921 3.960 0.000 0.000 0.261 256 G HA3 -0.039 3.921 3.960 0.000 0.000 0.261 256 G C 0.615 175.412 174.900 -0.172 0.000 1.173 256 G CA -0.216 44.664 45.100 -0.367 0.000 0.835 256 G HN 0.086 nan 8.290 nan 0.000 0.534 257 N N 0.595 119.305 118.700 0.017 0.000 2.377 257 N HA 0.023 4.763 4.740 0.000 0.000 0.259 257 N C -0.792 174.778 175.510 0.099 0.000 1.332 257 N CA -0.280 52.788 53.050 0.030 0.000 0.877 257 N CB 0.288 38.808 38.487 0.054 0.000 1.299 257 N HN 0.031 nan 8.380 nan 0.000 0.501 258 N N 2.066 120.873 118.700 0.180 0.000 2.420 258 N HA 0.211 4.951 4.740 0.000 0.000 0.262 258 N C 0.113 175.762 175.510 0.232 0.000 1.144 258 N CA 0.297 53.476 53.050 0.214 0.000 0.952 258 N CB 0.903 39.570 38.487 0.300 0.000 1.081 258 N HN 0.430 nan 8.380 nan 0.000 0.480 259 M N -1.383 118.298 119.600 0.136 0.000 2.682 259 M HA 0.479 4.959 4.480 0.000 0.000 0.272 259 M C -1.700 174.635 176.300 0.059 0.000 1.232 259 M CA -1.021 54.359 55.300 0.132 0.000 0.849 259 M CB 1.595 34.288 32.600 0.155 0.000 1.695 259 M HN -0.115 nan 8.290 nan 0.000 0.481 260 D N 2.967 123.396 120.400 0.048 0.000 2.472 260 D HA 0.174 4.814 4.640 0.000 0.000 0.237 260 D C 0.491 176.804 176.300 0.021 0.000 1.141 260 D CA 0.685 54.696 54.000 0.018 0.000 0.875 260 D CB 0.980 41.789 40.800 0.016 0.000 1.192 260 D HN 0.819 nan 8.370 nan 0.000 0.450 273 D N 0.781 121.285 120.400 0.174 0.000 2.339 273 D HA 0.152 4.792 4.640 0.000 0.000 0.217 273 D C 1.012 177.415 176.300 0.172 0.000 1.050 273 D CA -0.210 53.883 54.000 0.155 0.000 0.856 273 D CB -0.132 40.757 40.800 0.148 0.000 0.922 273 D HN 0.185 nan 8.370 nan 0.000 0.518 274 F N 1.903 121.909 119.950 0.094 0.000 2.065 274 F HA -0.207 4.320 4.527 0.000 0.000 0.298 274 F C 1.535 177.451 175.800 0.193 0.000 1.112 274 F CA 1.502 59.576 58.000 0.123 0.000 1.212 274 F CB 0.265 39.326 39.000 0.102 0.000 0.975 274 F HN -0.118 nan 8.300 nan 0.000 0.476 275 D N -0.256 120.370 120.400 0.378 0.000 2.363 275 D HA -0.057 4.583 4.640 0.000 0.000 0.226 275 D C 1.681 178.188 176.300 0.345 0.000 1.020 275 D CA 0.505 54.686 54.000 0.302 0.000 0.892 275 D CB 0.165 41.162 40.800 0.327 0.000 0.900 275 D HN 0.348 nan 8.370 nan 0.000 0.531 276 M N -0.202 119.536 119.600 0.230 0.000 2.333 276 M HA 0.088 4.568 4.480 0.000 0.000 0.257 276 M C 0.079 176.332 176.300 -0.078 0.000 1.078 276 M CA -0.354 54.988 55.300 0.069 0.000 1.005 276 M CB -0.158 32.465 32.600 0.038 0.000 1.444 276 M HN -0.158 nan 8.290 nan 0.000 0.496 277 F N 1.515 121.365 119.950 -0.166 0.000 2.472 277 F HA 0.412 4.939 4.527 0.000 0.000 0.364 277 F C 1.411 177.137 175.800 -0.124 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 7.670 130.303 122.820 -0.311 0.000 1.906 278 A HA -0.244 4.076 4.320 0.000 0.000 0.222 278 A C -0.601 176.866 177.584 -0.195 0.000 1.282 278 A CA 2.370 54.255 52.037 -0.252 0.000 0.675 278 A CB -2.345 16.480 19.000 -0.292 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 0.306 177.419 177.300 -0.311 0.000 1.148 279 P CA 0.999 63.840 63.100 -0.432 0.000 0.779 279 P CB -0.179 31.168 31.700 -0.588 0.000 0.780 280 N N -0.501 117.989 118.700 -0.350 0.000 2.314 280 N HA 0.207 4.947 4.740 0.000 0.000 0.200 280 N C 0.901 175.978 175.510 -0.721 0.000 1.135 280 N CA 0.407 53.242 53.050 -0.357 0.000 0.835 280 N CB 0.390 38.625 38.487 -0.422 0.000 0.989 280 N HN 0.156 nan 8.380 nan 0.000 0.478 281 G N -0.238 107.987 108.800 -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 -1.762 172.350 174.900 -1.313 0.000 1.339 281 G CA -0.675 43.362 45.100 -1.771 0.000 0.803 281 G HN 0.156 nan 8.290 nan 0.000 0.482 282 E N -1.762 117.519 120.200 -1.532 0.000 2.427 282 E HA 0.335 4.685 4.350 0.000 0.000 0.279 282 E C -1.576 174.656 176.600 -0.614 0.000 1.120 282 E CA -1.037 54.901 56.400 -0.770 0.000 0.869 282 E CB 0.974 30.534 29.700 -0.234 0.000 1.393 282 E HN 0.424 nan 8.360 nan 0.000 0.443 283 I N 2.905 123.358 120.570 -0.195 0.000 2.278 283 I HA 0.144 4.314 4.170 0.000 0.000 0.296 283 I C -1.315 174.748 176.117 -0.090 0.000 1.121 283 I CA -1.790 59.463 61.300 -0.078 0.000 1.267 283 I CB 0.628 38.653 38.000 0.041 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 -0.329 176.938 177.300 -0.055 0.000 1.153 284 P CA 1.581 64.623 63.100 -0.096 0.000 0.858 284 P CB 0.009 31.643 31.700 -0.110 0.000 0.789 285 N N -2.990 115.689 118.700 -0.035 0.000 3.378 285 N HA 0.148 4.888 4.740 0.000 0.000 0.294 285 N C -0.618 174.890 175.510 -0.003 0.000 1.544 285 N CA -0.739 52.300 53.050 -0.017 0.000 0.872 285 N CB -0.522 37.955 38.487 -0.017 0.000 1.670 285 N HN -0.366 nan 8.380 nan 0.000 0.551 286 N N -1.084 117.617 118.700 0.003 0.000 2.282 286 N HA 0.248 4.988 4.740 0.000 0.000 0.240 286 N C -1.060 174.459 175.510 0.014 0.000 1.182 286 N CA -0.328 52.729 53.050 0.011 0.000 0.874 286 N CB -0.320 38.175 38.487 0.014 0.000 1.126 286 N HN 0.418 nan 8.380 nan 0.000 0.516 287 N N 0.673 119.381 118.700 0.013 0.000 2.415 287 N HA 0.148 4.888 4.740 0.000 0.000 0.248 287 N C 0.623 176.148 175.510 0.025 0.000 1.271 287 N CA -0.024 53.037 53.050 0.018 0.000 0.913 287 N CB 1.204 39.701 38.487 0.016 0.000 1.129 287 N HN 0.088 nan 8.380 nan 0.000 0.444 288 L N 0.745 121.988 121.223 0.032 0.000 2.475 288 L HA 0.198 4.538 4.340 0.000 0.000 0.250 288 L C 0.500 177.399 176.870 0.048 0.000 1.224 288 L CA -0.578 54.287 54.840 0.042 0.000 0.821 288 L CB 0.125 42.212 42.059 0.048 0.000 1.141 288 L HN 0.226 nan 8.230 nan 0.000 0.494 289 L N 0.000 121.259 121.223 0.060 0.000 2.949 289 L HA 0.000 4.340 4.340 0.000 0.000 0.249 289 L CA 0.000 54.886 54.840 0.078 0.000 0.813 289 L CB 0.000 42.119 42.059 0.100 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502