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_O DATA FIRST_RESID 37 DATA SEQUENCE DNTWIQAASX XXXXXXXXLL YQLISTRIPS FASPNGLHMR EQTIDSNTGQ DATA SEQUENCE IQIDNEHRLL RWDRRPPNDI FLNGFIPRVT NQNLSPVEDT HLLNYLRTNS DATA SEQUENCE PSIFVSTTRA RYNNLGLEIT PWTPHSANNN IIYRYEIFAP GGIDINASFX DATA SEQUENCE XXXXXXXNQD EITFPGGIRP EFIRSTYEYH NGEIVRIWIN PNFINPSTLN DATA SEQUENCE DVSGPSNISK VFWHENHSEG NNMDSKGFIL DLDYNQDFDM FAPNGEIPNN DATA SEQUENCE NLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 37 D HA 0.000 nan 4.640 nan 0.000 0.175 37 D C 0.000 176.415 176.300 0.192 0.000 2.045 37 D CA 0.000 54.056 54.000 0.093 0.000 0.868 37 D CB 0.000 40.836 40.800 0.060 0.000 0.688 38 N N -1.635 117.145 118.700 0.133 0.000 2.338 38 N HA 0.154 4.894 4.740 0.000 0.000 0.251 38 N C 0.320 175.781 175.510 -0.081 0.000 1.199 38 N CA -0.118 52.969 53.050 0.061 0.000 0.879 38 N CB 0.156 38.577 38.487 -0.110 0.000 1.159 38 N HN 0.369 nan 8.380 nan 0.000 0.514 39 T N 0.216 114.816 114.554 0.077 0.000 2.760 39 T HA -0.173 4.177 4.350 0.000 0.000 0.269 39 T C 1.307 176.036 174.700 0.047 0.000 1.047 39 T CA 1.733 63.862 62.100 0.048 0.000 1.139 39 T CB -0.394 68.524 68.868 0.083 0.000 0.855 39 T HN 0.679 nan 8.240 nan 0.000 0.471 40 W N 2.746 124.061 121.300 0.024 0.000 2.387 40 W HA 0.019 4.679 4.660 0.000 0.000 0.272 40 W C 1.110 177.637 176.519 0.014 0.000 1.224 40 W CA 0.691 58.041 57.345 0.009 0.000 1.210 40 W CB -0.754 28.733 29.460 0.045 0.000 1.125 40 W HN 0.439 nan 8.180 nan 0.000 0.572 41 I N -1.848 118.304 120.570 -0.697 0.000 3.813 41 I HA 0.251 4.421 4.170 0.000 0.000 0.323 41 I C 1.528 177.443 176.117 -0.336 0.000 1.536 41 I CA -0.419 60.536 61.300 -0.575 0.000 1.083 41 I CB -0.221 37.224 38.000 -0.924 0.000 1.265 41 I HN -0.159 nan 8.210 nan 0.000 0.507 42 Q N 1.662 121.325 119.800 -0.229 0.000 2.364 42 Q HA 0.029 4.369 4.340 0.000 0.000 0.207 42 Q C 2.294 178.208 176.000 -0.143 0.000 0.970 42 Q CA 1.386 57.107 55.803 -0.137 0.000 0.888 42 Q CB 0.274 28.970 28.738 -0.070 0.000 0.951 42 Q HN 0.795 nan 8.270 nan 0.000 0.469 43 A N 1.145 123.823 122.820 -0.237 0.000 1.970 43 A HA 0.178 4.498 4.320 0.000 0.000 0.216 43 A C 1.289 178.743 177.584 -0.216 0.000 1.170 43 A CA 0.624 52.371 52.037 -0.483 0.000 0.645 43 A CB -0.380 18.373 19.000 -0.411 0.000 0.816 43 A HN 0.355 nan 8.150 nan 0.000 0.447 44 A N 0.164 122.918 122.820 -0.109 0.000 2.567 44 A HA 0.379 4.699 4.320 0.000 0.000 0.236 44 A C 0.913 178.488 177.584 -0.014 0.000 1.088 44 A CA 0.531 52.532 52.037 -0.060 0.000 0.776 44 A CB -0.190 18.750 19.000 -0.100 0.000 1.033 44 A HN 0.516 nan 8.150 nan 0.000 0.513 56 L N 0.319 121.672 121.223 0.217 0.000 2.013 56 L HA -0.207 4.133 4.340 0.000 0.000 0.212 56 L C 2.249 179.223 176.870 0.173 0.000 1.073 56 L CA 2.790 57.776 54.840 0.242 0.000 0.753 56 L CB -1.051 41.258 42.059 0.416 0.000 0.890 56 L HN 0.583 nan 8.230 nan 0.000 0.432 57 Y N -0.025 120.253 120.300 -0.037 0.000 2.014 57 Y HA -0.363 4.187 4.550 0.000 0.000 0.270 57 Y C 2.681 178.464 175.900 -0.195 0.000 1.145 57 Y CA 2.225 60.066 58.100 -0.430 0.000 1.106 57 Y CB -0.195 37.893 38.460 -0.621 0.000 0.968 57 Y HN 0.287 nan 8.280 nan 0.000 0.484 58 Q N 0.294 120.215 119.800 0.201 0.000 2.217 58 Q HA -0.240 4.100 4.340 0.000 0.000 0.209 58 Q C 2.372 178.412 176.000 0.066 0.000 0.988 58 Q CA 1.813 57.687 55.803 0.117 0.000 0.878 58 Q CB -0.645 28.133 28.738 0.068 0.000 0.909 58 Q HN 0.610 nan 8.270 nan 0.000 0.424 59 L N -0.195 121.068 121.223 0.067 0.000 1.961 59 L HA -0.209 4.131 4.340 0.000 0.000 0.210 59 L C 2.418 179.328 176.870 0.067 0.000 1.072 59 L CA 1.063 55.942 54.840 0.066 0.000 0.749 59 L CB -0.490 41.615 42.059 0.076 0.000 0.889 59 L HN 0.150 nan 8.230 nan 0.000 0.432 60 I N -0.714 119.891 120.570 0.058 0.000 2.163 60 I HA -0.356 3.814 4.170 0.000 0.000 0.243 60 I C 2.847 178.948 176.117 -0.026 0.000 1.085 60 I CA 1.627 62.961 61.300 0.056 0.000 1.347 60 I CB -0.587 37.424 38.000 0.019 0.000 1.044 60 I HN 0.306 nan 8.210 nan 0.000 0.408 61 S N 0.714 116.353 115.700 -0.103 0.000 2.365 61 S HA -0.291 4.179 4.470 0.000 0.000 0.221 61 S C 2.361 176.949 174.600 -0.021 0.000 1.037 61 S CA 2.872 61.022 58.200 -0.084 0.000 1.060 61 S CB -1.050 62.166 63.200 0.028 0.000 0.974 61 S HN 0.632 nan 8.310 nan 0.000 0.427 62 T N 0.382 114.944 114.554 0.012 0.000 2.802 62 T HA -0.155 4.195 4.350 0.000 0.000 0.269 62 T C 1.424 176.133 174.700 0.014 0.000 1.062 62 T CA 1.316 63.423 62.100 0.011 0.000 1.133 62 T CB -0.771 68.109 68.868 0.020 0.000 0.852 62 T HN 0.549 nan 8.240 nan 0.000 0.485 63 R N 1.142 121.668 120.500 0.043 0.000 3.081 63 R HA 0.337 4.677 4.340 0.000 0.000 0.280 63 R C -0.511 175.825 176.300 0.060 0.000 1.372 63 R CA -0.106 56.043 56.100 0.082 0.000 1.242 63 R CB 0.004 30.411 30.300 0.178 0.000 1.316 63 R HN 0.419 nan 8.270 nan 0.000 0.585 64 I N 2.536 123.099 120.570 -0.012 0.000 2.476 64 I HA 0.277 4.447 4.170 0.000 0.000 0.281 64 I C -2.244 173.786 176.117 -0.145 0.000 1.040 64 I CA -2.916 58.350 61.300 -0.057 0.000 1.094 64 I CB 1.524 39.466 38.000 -0.097 0.000 1.219 64 I HN -0.107 nan 8.210 nan 0.000 0.450 65 P HA 0.195 nan 4.420 nan 0.000 0.269 65 P C 0.668 177.719 177.300 -0.415 0.000 1.215 65 P CA -0.133 62.700 63.100 -0.445 0.000 0.780 65 P CB 0.826 31.934 31.700 -0.987 0.000 0.898 66 S N 0.599 116.128 115.700 -0.285 0.000 2.474 66 S HA -0.107 4.363 4.470 0.000 0.000 0.235 66 S C 1.344 175.899 174.600 -0.076 0.000 0.997 66 S CA 0.953 59.071 58.200 -0.137 0.000 0.949 66 S CB -0.938 62.239 63.200 -0.038 0.000 0.766 66 S HN 0.659 nan 8.310 nan 0.000 0.517 67 F N 0.601 120.554 119.950 0.006 0.000 2.698 67 F HA 0.620 5.147 4.527 0.000 0.000 0.295 67 F C 1.707 177.514 175.800 0.012 0.000 1.124 67 F CA -0.166 57.838 58.000 0.006 0.000 1.426 67 F CB -0.484 38.522 39.000 0.010 0.000 1.120 67 F HN 0.124 nan 8.300 nan 0.000 0.583 68 A N -0.034 122.665 122.820 -0.203 0.000 2.348 68 A HA 0.500 4.820 4.320 0.000 0.000 0.224 68 A C 0.904 178.438 177.584 -0.085 0.000 1.227 68 A CA 0.466 52.470 52.037 -0.055 0.000 0.885 68 A CB -0.635 18.288 19.000 -0.128 0.000 0.933 68 A HN 0.405 nan 8.150 nan 0.000 0.506 69 S N -1.711 113.917 115.700 -0.121 0.000 2.671 69 S HA 0.804 5.274 4.470 0.000 0.000 0.277 69 S C -2.943 171.606 174.600 -0.084 0.000 1.165 69 S CA -0.499 57.616 58.200 -0.142 0.000 0.822 69 S CB 2.292 65.389 63.200 -0.173 0.000 1.150 69 S HN -0.053 nan 8.310 nan 0.000 0.479 70 P HA 0.325 nan 4.420 nan 0.000 0.530 70 P C -0.078 177.186 177.300 -0.060 0.000 0.951 70 P CA 0.192 63.261 63.100 -0.053 0.000 2.461 70 P CB 0.335 32.007 31.700 -0.048 0.000 1.152 71 N N 0.120 118.769 118.700 -0.084 0.000 2.291 71 N HA 0.342 5.082 4.740 0.000 0.000 0.244 71 N C 1.030 176.510 175.510 -0.050 0.000 1.216 71 N CA 0.553 53.563 53.050 -0.067 0.000 0.879 71 N CB 0.280 38.723 38.487 -0.074 0.000 1.167 71 N HN 0.101 nan 8.380 nan 0.000 0.515 72 G N 0.879 109.627 108.800 -0.087 0.000 2.651 72 G HA2 -0.353 3.607 3.960 0.000 0.000 0.315 72 G HA3 -0.353 3.607 3.960 0.000 0.000 0.315 72 G C -0.174 174.626 174.900 -0.167 0.000 1.258 72 G CA 0.536 45.567 45.100 -0.115 0.000 1.002 72 G HN 0.422 nan 8.290 nan 0.000 0.551 73 L N 1.418 122.558 121.223 -0.138 0.000 2.349 73 L HA 0.750 5.090 4.340 0.000 0.000 0.275 73 L C 0.002 176.824 176.870 -0.079 0.000 1.115 73 L CA -0.159 54.550 54.840 -0.219 0.000 0.820 73 L CB 1.078 42.958 42.059 -0.297 0.000 1.135 73 L HN 0.848 nan 8.230 nan 0.000 0.445 74 H N 4.672 123.602 119.070 -0.234 0.000 2.759 74 H HA 0.611 5.167 4.556 0.000 0.000 0.354 74 H C -1.122 174.132 175.328 -0.123 0.000 1.074 74 H CA -0.733 55.229 56.048 -0.144 0.000 1.226 74 H CB 1.133 30.812 29.762 -0.139 0.000 1.648 74 H HN 0.580 nan 8.280 nan 0.000 0.529 75 M N 3.233 122.555 119.600 -0.464 0.000 2.537 75 M HA 0.444 4.924 4.480 0.000 0.000 0.324 75 M C 0.165 176.313 176.300 -0.254 0.000 1.187 75 M CA -0.885 54.258 55.300 -0.262 0.000 0.993 75 M CB 1.795 34.323 32.600 -0.120 0.000 1.666 75 M HN 0.552 nan 8.290 nan 0.000 0.461 76 R N 1.418 121.861 120.500 -0.096 0.000 2.494 76 R HA 0.002 4.342 4.340 0.000 0.000 0.291 76 R C -0.119 176.196 176.300 0.025 0.000 0.953 76 R CA 0.575 56.680 56.100 0.009 0.000 1.098 76 R CB 0.167 30.508 30.300 0.068 0.000 0.911 76 R HN 0.596 nan 8.270 nan 0.000 0.407 77 E N 1.782 122.029 120.200 0.080 0.000 2.280 77 E HA 0.018 4.368 4.350 0.000 0.000 0.264 77 E C 0.101 176.807 176.600 0.176 0.000 1.064 77 E CA -0.678 55.774 56.400 0.088 0.000 0.900 77 E CB 0.809 30.574 29.700 0.107 0.000 1.123 77 E HN 0.359 nan 8.360 nan 0.000 0.418 78 Q N -0.865 119.000 119.800 0.109 0.000 2.393 78 Q HA -0.231 4.109 4.340 0.000 0.000 0.235 78 Q C 1.184 177.031 176.000 -0.255 0.000 0.823 78 Q CA 1.596 57.434 55.803 0.060 0.000 1.284 78 Q CB -2.964 25.925 28.738 0.251 0.000 1.669 78 Q HN 0.883 nan 8.270 nan 0.000 0.597 79 T N -2.700 111.747 114.554 -0.178 0.000 2.946 79 T HA 0.108 4.458 4.350 0.000 0.000 0.271 79 T C 1.123 175.695 174.700 -0.213 0.000 1.104 79 T CA 1.044 62.973 62.100 -0.285 0.000 1.114 79 T CB 0.254 69.116 68.868 -0.010 0.000 0.867 79 T HN 0.403 nan 8.240 nan 0.000 0.513 80 I N 1.118 121.612 120.570 -0.127 0.000 2.686 80 I HA 0.292 4.462 4.170 0.000 0.000 0.295 80 I C -0.771 175.319 176.117 -0.044 0.000 1.114 80 I CA -1.222 60.042 61.300 -0.060 0.000 1.038 80 I CB 2.249 40.240 38.000 -0.016 0.000 1.238 80 I HN 0.035 nan 8.210 nan 0.000 0.420 81 D N 3.286 123.670 120.400 -0.027 0.000 2.423 81 D HA 0.054 4.694 4.640 0.000 0.000 0.238 81 D C 0.745 177.044 176.300 -0.002 0.000 1.142 81 D CA 0.549 54.543 54.000 -0.010 0.000 0.884 81 D CB 1.554 42.352 40.800 -0.004 0.000 1.199 81 D HN 0.438 nan 8.370 nan 0.000 0.438 82 S N 2.637 118.340 115.700 0.005 0.000 2.338 82 S HA -0.112 4.358 4.470 0.000 0.000 0.218 82 S C 1.544 176.148 174.600 0.007 0.000 1.032 82 S CA 0.654 58.859 58.200 0.008 0.000 0.999 82 S CB -0.095 63.113 63.200 0.013 0.000 0.905 82 S HN 0.551 nan 8.310 nan 0.000 0.439 83 N N 1.010 119.714 118.700 0.007 0.000 2.173 83 N HA -0.060 4.680 4.740 0.000 0.000 0.184 83 N C 2.096 177.608 175.510 0.003 0.000 1.025 83 N CA 1.849 54.902 53.050 0.005 0.000 0.852 83 N CB -1.059 37.432 38.487 0.006 0.000 0.998 83 N HN 0.610 nan 8.380 nan 0.000 0.427 84 T N -2.121 112.434 114.554 0.001 0.000 2.951 84 T HA 0.072 4.422 4.350 0.000 0.000 0.268 84 T C 1.512 176.211 174.700 -0.002 0.000 1.073 84 T CA 1.243 63.343 62.100 -0.001 0.000 1.134 84 T CB -0.434 68.432 68.868 -0.003 0.000 0.884 84 T HN 0.347 nan 8.240 nan 0.000 0.479 85 G N 1.911 110.711 108.800 0.000 0.000 2.187 85 G HA2 -0.289 3.671 3.960 0.000 0.000 0.261 85 G HA3 -0.289 3.671 3.960 0.000 0.000 0.261 85 G C -0.162 174.740 174.900 0.003 0.000 1.000 85 G CA 0.449 45.551 45.100 0.003 0.000 0.718 85 G HN 1.027 nan 8.290 nan 0.000 0.519 86 Q N -0.404 119.395 119.800 -0.002 0.000 2.230 86 Q HA 0.726 5.066 4.340 0.000 0.000 0.253 86 Q C 0.495 176.497 176.000 0.003 0.000 0.919 86 Q CA -1.267 54.535 55.803 -0.002 0.000 0.908 86 Q CB 1.644 30.373 28.738 -0.015 0.000 1.245 86 Q HN 0.334 nan 8.270 nan 0.000 0.437 87 I N 2.530 123.115 120.570 0.026 0.000 2.906 87 I HA -0.174 3.996 4.170 0.000 0.000 0.302 87 I C 0.593 176.726 176.117 0.026 0.000 1.220 87 I CA 0.469 61.800 61.300 0.051 0.000 1.441 87 I CB 0.233 38.314 38.000 0.135 0.000 1.336 87 I HN 0.481 nan 8.210 nan 0.000 0.565 88 Q N 7.342 127.137 119.800 -0.009 0.000 2.325 88 Q HA 0.234 4.574 4.340 0.000 0.000 0.256 88 Q C -0.139 175.926 176.000 0.108 0.000 1.142 88 Q CA 0.207 56.007 55.803 -0.004 0.000 0.902 88 Q CB 0.536 29.179 28.738 -0.159 0.000 1.350 88 Q HN 0.544 nan 8.270 nan 0.000 0.449 89 I N 4.169 124.746 120.570 0.012 0.000 2.213 89 I HA -0.011 4.159 4.170 0.000 0.000 0.295 89 I C 0.059 176.142 176.117 -0.057 0.000 1.172 89 I CA -0.191 60.996 61.300 -0.188 0.000 1.443 89 I CB -0.282 37.473 38.000 -0.407 0.000 1.491 89 I HN 0.451 nan 8.210 nan 0.000 0.652 90 D N 1.586 122.120 120.400 0.224 0.000 2.727 90 D HA 0.240 4.880 4.640 0.000 0.000 0.264 90 D C 0.472 176.957 176.300 0.308 0.000 1.101 90 D CA -0.722 53.403 54.000 0.209 0.000 1.122 90 D CB 0.416 41.320 40.800 0.173 0.000 1.390 90 D HN -0.145 nan 8.370 nan 0.000 0.606 91 N N -0.557 118.199 118.700 0.093 0.000 2.216 91 N HA -0.061 4.679 4.740 0.000 0.000 0.183 91 N C 1.134 176.673 175.510 0.050 0.000 1.017 91 N CA 0.855 53.878 53.050 -0.045 0.000 0.861 91 N CB -0.187 37.946 38.487 -0.590 0.000 0.986 91 N HN 0.436 nan 8.380 nan 0.000 0.428 92 E N -0.085 120.111 120.200 -0.006 0.000 2.118 92 E HA -0.128 4.222 4.350 0.000 0.000 0.195 92 E C 0.725 177.175 176.600 -0.250 0.000 0.992 92 E CA 1.288 57.599 56.400 -0.148 0.000 0.804 92 E CB -0.283 29.244 29.700 -0.288 0.000 0.741 92 E HN 0.610 nan 8.360 nan 0.000 0.458 93 H N -1.253 117.929 119.070 0.186 0.000 2.520 93 H HA 0.262 4.818 4.556 0.000 0.000 0.284 93 H C 0.073 175.496 175.328 0.158 0.000 1.037 93 H CA -0.324 55.842 56.048 0.197 0.000 1.168 93 H CB 0.248 30.149 29.762 0.232 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 0.181 0.000 2.389 94 R HA 0.339 4.679 4.340 0.000 0.000 0.295 94 R C -1.010 175.208 176.300 -0.137 0.000 1.075 94 R CA -0.090 55.907 56.100 -0.173 0.000 1.005 94 R CB 0.331 30.663 30.300 0.053 0.000 0.987 94 R HN 0.200 nan 8.270 nan 0.000 0.452 95 L N 5.184 126.236 121.223 -0.286 0.000 2.333 95 L HA 0.603 4.943 4.340 0.000 0.000 0.263 95 L C -0.938 175.835 176.870 -0.161 0.000 1.014 95 L CA -1.104 53.663 54.840 -0.122 0.000 0.820 95 L CB 2.031 44.082 42.059 -0.015 0.000 1.352 95 L HN 0.521 nan 8.230 nan 0.000 0.421 96 L N 1.308 122.466 121.223 -0.110 0.000 2.393 96 L HA 0.698 5.038 4.340 0.000 0.000 0.260 96 L C -0.787 176.000 176.870 -0.138 0.000 1.002 96 L CA -0.672 54.070 54.840 -0.164 0.000 0.818 96 L CB 2.459 44.365 42.059 -0.254 0.000 1.369 96 L HN 0.517 nan 8.230 nan 0.000 0.412 97 R N 0.848 121.254 120.500 -0.157 0.000 2.514 97 R HA 0.386 4.726 4.340 0.000 0.000 0.296 97 R C -2.130 174.168 176.300 -0.002 0.000 1.012 97 R CA -0.439 55.590 56.100 -0.118 0.000 0.897 97 R CB 1.216 31.297 30.300 -0.364 0.000 1.184 97 R HN 0.544 nan 8.270 nan 0.000 0.440 98 W N 4.024 125.419 121.300 0.158 0.000 2.335 98 W HA 0.318 4.978 4.660 -0.000 0.000 0.306 98 W C 0.069 176.738 176.519 0.251 0.000 1.216 98 W CA 0.095 57.580 57.345 0.233 0.000 1.237 98 W CB 1.002 30.594 29.460 0.219 0.000 1.243 98 W HN 0.346 nan 8.180 nan 0.000 0.493 99 D N 1.611 122.359 120.400 0.581 0.000 2.756 99 D HA 0.289 4.929 4.640 0.000 0.000 0.226 99 D C 0.449 177.099 176.300 0.584 0.000 1.186 99 D CA -0.633 53.674 54.000 0.510 0.000 0.845 99 D CB 1.860 42.941 40.800 0.468 0.000 1.610 99 D HN 0.370 nan 8.370 nan 0.000 0.465 100 R N 1.248 122.041 120.500 0.488 0.000 2.334 100 R HA 0.197 4.537 4.340 0.000 0.000 0.216 100 R C 0.343 176.907 176.300 0.440 0.000 0.905 100 R CA -0.086 56.305 56.100 0.484 0.000 1.064 100 R CB 0.736 31.278 30.300 0.404 0.000 1.046 100 R HN 0.059 nan 8.270 nan 0.000 0.508 101 R N 2.042 122.734 120.500 0.320 0.000 2.349 101 R HA 0.224 4.564 4.340 0.000 0.000 0.299 101 R C -2.309 173.851 176.300 -0.233 0.000 1.027 101 R CA -1.869 54.249 56.100 0.030 0.000 0.958 101 R CB 0.638 30.914 30.300 -0.040 0.000 1.047 101 R HN -0.065 nan 8.270 nan 0.000 0.468 102 P HA 0.092 nan 4.420 nan 0.000 0.274 102 P C -2.131 174.664 177.300 -0.842 0.000 1.246 102 P CA -1.610 60.969 63.100 -0.869 0.000 0.795 102 P CB 0.518 31.993 31.700 -0.375 0.000 1.006 103 P HA -0.189 nan 4.420 nan 0.000 0.218 103 P C 1.073 177.745 177.300 -1.047 0.000 1.148 103 P CA 1.449 63.690 63.100 -1.431 0.000 0.822 103 P CB -0.250 30.208 31.700 -2.071 0.000 0.784 104 N N -0.263 118.154 118.700 -0.471 0.000 2.258 104 N HA -0.163 4.577 4.740 0.000 0.000 0.187 104 N C 1.532 177.002 175.510 -0.066 0.000 1.012 104 N CA 1.369 54.469 53.050 0.082 0.000 0.870 104 N CB -0.706 37.839 38.487 0.097 0.000 0.977 104 N HN 0.228 nan 8.380 nan 0.000 0.434 105 D N -0.326 119.905 120.400 -0.282 0.000 2.355 105 D HA 0.029 4.669 4.640 0.000 0.000 0.233 105 D C 1.910 177.985 176.300 -0.377 0.000 0.997 105 D CA 0.231 54.076 54.000 -0.260 0.000 0.920 105 D CB -0.007 40.633 40.800 -0.267 0.000 1.063 105 D HN -0.112 nan 8.370 nan 0.000 0.465 106 I N 1.042 121.275 120.570 -0.561 0.000 2.127 106 I HA -0.229 3.941 4.170 0.000 0.000 0.241 106 I C 2.301 178.067 176.117 -0.585 0.000 1.075 106 I CA 0.953 61.808 61.300 -0.742 0.000 1.334 106 I CB -1.467 35.863 38.000 -1.117 0.000 1.040 106 I HN 0.062 nan 8.210 nan 0.000 0.405 107 F N 0.209 119.623 119.950 -0.893 0.000 2.451 107 F HA -0.126 4.401 4.527 0.000 0.000 0.299 107 F C 2.194 177.535 175.800 -0.764 0.000 1.101 107 F CA 0.546 57.925 58.000 -1.036 0.000 1.436 107 F CB -0.943 36.905 39.000 -1.919 0.000 1.074 107 F HN 0.078 nan 8.300 nan 0.000 0.553 108 L N 0.247 121.258 121.223 -0.353 0.000 2.185 108 L HA 0.076 4.416 4.340 0.000 0.000 0.198 108 L C 1.817 178.642 176.870 -0.075 0.000 1.079 108 L CA 1.732 56.556 54.840 -0.025 0.000 0.780 108 L CB -0.876 41.250 42.059 0.111 0.000 0.955 108 L HN -0.103 nan 8.230 nan 0.000 0.462 109 N N 0.057 118.668 118.700 -0.148 0.000 2.392 109 N HA 0.183 4.923 4.740 0.000 0.000 0.177 109 N C 1.024 176.422 175.510 -0.187 0.000 1.066 109 N CA 0.867 53.836 53.050 -0.136 0.000 0.895 109 N CB 0.391 38.805 38.487 -0.122 0.000 0.988 109 N HN 0.475 nan 8.380 nan 0.000 0.457 110 G N 1.265 109.873 108.800 -0.319 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 -1.049 173.534 174.900 -0.528 0.000 1.338 110 G CA -0.603 44.244 45.100 -0.422 0.000 0.883 110 G HN 0.141 nan 8.290 nan 0.000 0.570 111 F N 0.643 120.509 119.950 -0.141 0.000 2.334 111 F HA 0.629 5.156 4.527 0.000 0.000 0.367 111 F C 0.944 176.691 175.800 -0.089 0.000 1.115 111 F CA -0.614 57.304 58.000 -0.137 0.000 1.116 111 F CB 1.024 39.936 39.000 -0.147 0.000 1.230 111 F HN 0.367 nan 8.300 nan 0.000 0.484 112 I N 5.621 126.240 120.570 0.082 0.000 2.336 112 I HA 0.340 4.510 4.170 0.000 0.000 0.292 112 I C -2.061 174.081 176.117 0.041 0.000 0.991 112 I CA -2.151 59.169 61.300 0.033 0.000 1.227 112 I CB 1.172 39.169 38.000 -0.004 0.000 1.366 112 I HN 0.322 nan 8.210 nan 0.000 0.466 113 P HA 0.089 nan 4.420 nan 0.000 0.270 113 P C 0.314 177.612 177.300 -0.003 0.000 1.221 113 P CA -0.163 62.929 63.100 -0.014 0.000 0.788 113 P CB 0.568 32.218 31.700 -0.083 0.000 0.904 114 R N 0.080 120.584 120.500 0.006 0.000 2.148 114 R HA 0.021 4.361 4.340 0.000 0.000 0.227 114 R C 0.043 176.342 176.300 -0.002 0.000 1.103 114 R CA 0.702 56.816 56.100 0.022 0.000 0.983 114 R CB -0.167 30.161 30.300 0.046 0.000 0.874 114 R HN 0.260 nan 8.270 nan 0.000 0.451 115 V N 2.366 122.260 119.914 -0.034 0.000 2.311 115 V HA 0.079 4.199 4.120 0.000 0.000 0.275 115 V C 0.677 176.738 176.094 -0.056 0.000 1.022 115 V CA -0.589 61.684 62.300 -0.045 0.000 0.830 115 V CB 1.114 32.899 31.823 -0.064 0.000 1.012 115 V HN 0.308 nan 8.190 nan 0.000 0.452 116 T N 1.839 116.372 114.554 -0.036 0.000 2.729 116 T HA 0.143 4.493 4.350 0.000 0.000 0.298 116 T C 1.092 175.768 174.700 -0.041 0.000 1.013 116 T CA -0.256 61.822 62.100 -0.036 0.000 0.957 116 T CB 0.572 69.426 68.868 -0.023 0.000 1.130 116 T HN 0.431 nan 8.240 nan 0.000 0.526 117 N N -0.111 118.568 118.700 -0.036 0.000 2.333 117 N HA -0.021 4.719 4.740 0.000 0.000 0.178 117 N C 2.035 177.531 175.510 -0.023 0.000 1.018 117 N CA 0.727 53.757 53.050 -0.033 0.000 0.882 117 N CB -0.335 38.134 38.487 -0.029 0.000 0.984 117 N HN 0.625 nan 8.380 nan 0.000 0.434 118 Q N 0.293 120.081 119.800 -0.019 0.000 2.291 118 Q HA -0.003 4.337 4.340 0.000 0.000 0.206 118 Q C 0.198 176.192 176.000 -0.011 0.000 0.976 118 Q CA 0.884 56.680 55.803 -0.013 0.000 0.875 118 Q CB 0.044 28.776 28.738 -0.010 0.000 0.927 118 Q HN 0.309 nan 8.270 nan 0.000 0.450 119 N N -0.153 118.539 118.700 -0.014 0.000 2.235 119 N HA 0.120 4.860 4.740 0.000 0.000 0.231 119 N C -0.659 174.842 175.510 -0.016 0.000 1.177 119 N CA -0.099 52.944 53.050 -0.012 0.000 0.874 119 N CB 0.644 39.125 38.487 -0.009 0.000 1.097 119 N HN 0.117 nan 8.380 nan 0.000 0.518 120 L N 0.523 121.733 121.223 -0.022 0.000 2.305 120 L HA 0.434 4.774 4.340 0.000 0.000 0.281 120 L C 0.191 177.050 176.870 -0.018 0.000 1.085 120 L CA 0.044 54.867 54.840 -0.028 0.000 0.813 120 L CB 1.282 43.316 42.059 -0.040 0.000 1.157 120 L HN -0.119 nan 8.230 nan 0.000 0.436 121 S N 6.018 121.709 115.700 -0.015 0.000 2.406 121 S HA 0.492 4.962 4.470 0.000 0.000 0.224 121 S C -1.740 172.857 174.600 -0.005 0.000 1.426 121 S CA -1.449 56.747 58.200 -0.007 0.000 1.179 121 S CB 0.612 63.811 63.200 -0.001 0.000 1.042 121 S HN 0.657 nan 8.310 nan 0.000 0.479 122 P HA -0.260 nan 4.420 nan 0.000 0.222 122 P C 1.627 178.937 177.300 0.018 0.000 1.147 122 P CA 1.751 64.853 63.100 0.002 0.000 0.958 122 P CB -0.162 31.543 31.700 0.008 0.000 0.788 123 V N -0.441 119.480 119.914 0.012 0.000 2.231 123 V HA -0.296 3.824 4.120 0.000 0.000 0.250 123 V C 2.221 178.323 176.094 0.014 0.000 1.058 123 V CA 2.655 64.958 62.300 0.005 0.000 1.022 123 V CB -1.657 30.157 31.823 -0.015 0.000 0.640 123 V HN 0.150 nan 8.190 nan 0.000 0.445 124 E N 0.145 120.356 120.200 0.018 0.000 2.102 124 E HA -0.068 4.282 4.350 0.000 0.000 0.190 124 E C 1.797 178.462 176.600 0.109 0.000 0.971 124 E CA 0.859 57.291 56.400 0.052 0.000 0.821 124 E CB -0.416 29.301 29.700 0.029 0.000 0.777 124 E HN 0.566 nan 8.360 nan 0.000 0.460 125 D N 0.152 120.581 120.400 0.048 0.000 2.392 125 D HA -0.074 4.566 4.640 0.000 0.000 0.228 125 D C 0.991 177.263 176.300 -0.048 0.000 1.003 125 D CA 1.332 55.335 54.000 0.005 0.000 0.917 125 D CB -0.145 40.629 40.800 -0.043 0.000 0.890 125 D HN 0.323 nan 8.370 nan 0.000 0.532 126 T N -3.700 110.888 114.554 0.057 0.000 3.200 126 T HA 0.003 4.353 4.350 0.000 0.000 0.284 126 T C 0.323 175.266 174.700 0.403 0.000 1.009 126 T CA -0.534 61.625 62.100 0.097 0.000 0.907 126 T CB -0.509 68.393 68.868 0.056 0.000 1.120 126 T HN 0.190 nan 8.240 nan 0.000 0.534 127 H N 1.753 120.976 119.070 0.255 0.000 3.067 127 H HA 0.251 4.807 4.556 0.000 0.000 0.265 127 H C 0.989 176.471 175.328 0.257 0.000 1.234 127 H CA -0.735 55.437 56.048 0.207 0.000 1.452 127 H CB 0.697 30.535 29.762 0.127 0.000 1.527 127 H HN 0.136 nan 8.280 nan 0.000 0.486 128 L N 5.144 126.384 121.223 0.028 0.000 1.961 128 L HA -0.212 4.128 4.340 0.000 0.000 0.210 128 L C 2.005 178.697 176.870 -0.297 0.000 1.072 128 L CA 1.571 56.230 54.840 -0.303 0.000 0.749 128 L CB -0.709 41.153 42.059 -0.329 0.000 0.889 128 L HN 0.673 nan 8.230 nan 0.000 0.432 129 L N -0.059 120.917 121.223 -0.412 0.000 2.051 129 L HA -0.307 4.033 4.340 0.000 0.000 0.214 129 L C 2.514 179.160 176.870 -0.375 0.000 1.076 129 L CA 1.991 56.573 54.840 -0.430 0.000 0.758 129 L CB -0.849 40.987 42.059 -0.371 0.000 0.890 129 L HN 0.512 nan 8.230 nan 0.000 0.433 130 N N -0.998 117.395 118.700 -0.511 0.000 2.244 130 N HA -0.249 4.491 4.740 0.000 0.000 0.183 130 N C 2.008 177.505 175.510 -0.023 0.000 1.016 130 N CA 1.174 54.154 53.050 -0.116 0.000 0.866 130 N CB 0.071 38.706 38.487 0.248 0.000 0.980 130 N HN 0.375 nan 8.380 nan 0.000 0.430 131 Y N 1.641 121.865 120.300 -0.126 0.000 2.184 131 Y HA -0.022 4.528 4.550 0.000 0.000 0.290 131 Y C 2.162 177.978 175.900 -0.140 0.000 1.129 131 Y CA 1.203 59.250 58.100 -0.088 0.000 1.144 131 Y CB -0.533 37.922 38.460 -0.009 0.000 0.995 131 Y HN -0.030 nan 8.280 nan 0.000 0.513 132 L N 0.092 121.125 121.223 -0.318 0.000 2.141 132 L HA -0.149 4.191 4.340 0.000 0.000 0.209 132 L C 2.649 179.426 176.870 -0.156 0.000 1.094 132 L CA 1.589 56.211 54.840 -0.364 0.000 0.763 132 L CB -0.430 41.418 42.059 -0.353 0.000 0.908 132 L HN 0.170 nan 8.230 nan 0.000 0.437 133 R N -0.574 119.852 120.500 -0.124 0.000 2.254 133 R HA -0.041 4.299 4.340 0.000 0.000 0.195 133 R C 1.755 178.116 176.300 0.102 0.000 0.957 133 R CA 1.343 57.433 56.100 -0.016 0.000 1.024 133 R CB 0.334 30.591 30.300 -0.071 0.000 0.952 133 R HN 0.412 nan 8.270 nan 0.000 0.484 134 T N -4.461 110.077 114.554 -0.026 0.000 3.009 134 T HA 0.090 4.440 4.350 0.000 0.000 0.267 134 T C 0.298 174.672 174.700 -0.543 0.000 0.942 134 T CA 0.230 62.270 62.100 -0.100 0.000 0.883 134 T CB 0.162 69.003 68.868 -0.044 0.000 1.192 134 T HN 0.225 nan 8.240 nan 0.000 0.524 135 N N 1.586 119.829 118.700 -0.762 0.000 2.776 135 N HA -0.171 4.569 4.740 0.000 0.000 0.250 135 N C -0.079 175.236 175.510 -0.325 0.000 1.112 135 N CA 0.812 53.325 53.050 -0.894 0.000 0.733 135 N CB -1.716 35.801 38.487 -1.617 0.000 1.097 135 N HN 0.914 nan 8.380 nan 0.000 0.558 136 S N -1.025 114.599 115.700 -0.126 0.000 2.579 136 S HA 0.467 4.937 4.470 0.000 0.000 0.275 136 S C -2.257 172.408 174.600 0.109 0.000 1.345 136 S CA -1.015 57.189 58.200 0.007 0.000 1.031 136 S CB 0.982 64.213 63.200 0.053 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 -0.172 177.180 177.300 0.086 0.000 1.183 137 P CA 0.149 63.298 63.100 0.082 0.000 0.763 137 P CB 0.632 32.359 31.700 0.044 0.000 0.807 138 S N 2.045 117.770 115.700 0.040 0.000 2.843 138 S HA 0.453 4.923 4.470 0.000 0.000 0.301 138 S C 0.607 175.064 174.600 -0.238 0.000 1.206 138 S CA -0.695 57.458 58.200 -0.078 0.000 0.875 138 S CB 0.349 63.548 63.200 -0.001 0.000 1.248 138 S HN 0.342 nan 8.310 nan 0.000 0.555 139 I N -1.404 118.853 120.570 -0.521 0.000 3.883 139 I HA 0.495 4.665 4.170 0.000 0.000 0.326 139 I C -0.854 174.913 176.117 -0.584 0.000 1.283 139 I CA -0.408 60.584 61.300 -0.512 0.000 1.161 139 I CB -0.320 37.344 38.000 -0.559 0.000 1.012 139 I HN 0.248 nan 8.210 nan 0.000 0.421 140 F N 1.445 121.181 119.950 -0.355 0.000 2.379 140 F HA 0.596 5.123 4.527 0.000 0.000 0.332 140 F C 0.217 175.821 175.800 -0.326 0.000 1.096 140 F CA -0.889 56.844 58.000 -0.444 0.000 1.105 140 F CB 1.297 39.752 39.000 -0.909 0.000 1.189 140 F HN -0.325 nan 8.300 nan 0.000 0.515 141 V N 1.890 121.857 119.914 0.089 0.000 2.577 141 V HA 0.371 4.491 4.120 0.000 0.000 0.303 141 V C -0.458 175.736 176.094 0.167 0.000 1.042 141 V CA -0.741 61.620 62.300 0.101 0.000 0.872 141 V CB 1.860 33.727 31.823 0.074 0.000 0.998 141 V HN 0.817 nan 8.190 nan 0.000 0.423 142 S N 3.066 118.849 115.700 0.138 0.000 2.585 142 S HA 0.832 5.302 4.470 0.000 0.000 0.277 142 S C 0.126 174.726 174.600 0.001 0.000 1.241 142 S CA -0.464 57.797 58.200 0.101 0.000 1.041 142 S CB 1.675 64.923 63.200 0.081 0.000 0.987 142 S HN 1.014 nan 8.310 nan 0.000 0.512 143 T N -1.092 113.478 114.554 0.026 0.000 2.843 143 T HA 0.686 5.036 4.350 0.000 0.000 0.302 143 T C -0.761 173.923 174.700 -0.028 0.000 1.232 143 T CA -0.744 61.357 62.100 0.002 0.000 1.009 143 T CB 1.788 70.725 68.868 0.114 0.000 1.254 143 T HN 0.430 nan 8.240 nan 0.000 0.504 144 T N 0.436 114.979 114.554 -0.019 0.000 2.861 144 T HA 0.524 4.874 4.350 0.000 0.000 0.287 144 T C -0.219 174.494 174.700 0.021 0.000 1.003 144 T CA -0.755 61.335 62.100 -0.017 0.000 0.977 144 T CB 0.993 69.878 68.868 0.028 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 0.334 176.653 176.300 0.031 0.000 1.026 145 R CA -0.180 55.941 56.100 0.035 0.000 1.102 145 R CB 0.316 30.642 30.300 0.042 0.000 0.978 145 R HN 0.693 nan 8.270 nan 0.000 0.436 146 A N 3.466 126.297 122.820 0.018 0.000 2.354 146 A HA 0.290 4.610 4.320 0.000 0.000 0.269 146 A C -0.120 177.387 177.584 -0.128 0.000 1.109 146 A CA -0.424 51.576 52.037 -0.062 0.000 0.800 146 A CB 0.542 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 -0.290 0.000 2.407 147 R HA 0.576 4.916 4.340 0.000 0.000 0.303 147 R C -1.686 174.285 176.300 -0.548 0.000 0.981 147 R CA -0.178 55.773 56.100 -0.249 0.000 0.905 147 R CB 1.265 31.518 30.300 -0.077 0.000 1.099 147 R HN 0.739 nan 8.270 nan 0.000 0.459 148 Y N 0.692 121.023 120.300 0.052 0.000 2.553 148 Y HA 0.209 4.760 4.550 0.000 0.000 0.347 148 Y C 0.283 176.209 175.900 0.043 0.000 1.019 148 Y CA -1.286 56.844 58.100 0.050 0.000 1.032 148 Y CB 1.393 39.882 38.460 0.050 0.000 1.284 148 Y HN 0.660 nan 8.280 nan 0.000 0.466 149 N N 0.017 118.836 118.700 0.198 0.000 2.366 149 N HA 0.041 4.781 4.740 0.000 0.000 0.277 149 N C -0.093 175.488 175.510 0.118 0.000 1.275 149 N CA -0.555 52.569 53.050 0.124 0.000 0.964 149 N CB 0.162 38.705 38.487 0.093 0.000 1.167 149 N HN 0.621 nan 8.380 nan 0.000 0.568 150 N N -0.960 117.787 118.700 0.080 0.000 2.551 150 N HA 0.040 4.780 4.740 0.000 0.000 0.199 150 N C 0.451 175.994 175.510 0.056 0.000 1.277 150 N CA 0.362 53.449 53.050 0.062 0.000 0.870 150 N CB -0.144 38.371 38.487 0.047 0.000 1.028 150 N HN 0.518 nan 8.380 nan 0.000 0.452 151 L N -1.616 119.648 121.223 0.069 0.000 2.817 151 L HA 0.354 4.694 4.340 0.000 0.000 0.248 151 L C 0.959 177.865 176.870 0.059 0.000 1.133 151 L CA 0.206 55.080 54.840 0.058 0.000 0.935 151 L CB 0.321 42.416 42.059 0.059 0.000 1.266 151 L HN 0.335 nan 8.230 nan 0.000 0.535 152 G N 1.159 110.007 108.800 0.080 0.000 2.141 152 G HA2 -0.235 3.725 3.960 0.000 0.000 0.231 152 G HA3 -0.235 3.725 3.960 0.000 0.000 0.231 152 G C 0.022 175.017 174.900 0.159 0.000 0.984 152 G CA -0.273 44.853 45.100 0.044 0.000 0.660 152 G HN 0.171 nan 8.290 nan 0.000 0.525 153 L N 0.856 122.212 121.223 0.222 0.000 2.292 153 L HA 0.518 4.858 4.340 0.000 0.000 0.284 153 L C 0.827 177.895 176.870 0.330 0.000 1.065 153 L CA -0.783 54.205 54.840 0.248 0.000 0.806 153 L CB 1.415 43.559 42.059 0.142 0.000 1.175 153 L HN 0.362 nan 8.230 nan 0.000 0.431 154 E N 4.525 124.904 120.200 0.298 0.000 2.376 154 E HA 0.300 4.650 4.350 0.000 0.000 0.266 154 E C -0.686 175.888 176.600 -0.043 0.000 1.009 154 E CA -0.303 56.066 56.400 -0.051 0.000 0.902 154 E CB 0.754 30.402 29.700 -0.087 0.000 0.972 154 E HN 0.502 nan 8.360 nan 0.000 0.439 155 I N 0.270 120.768 120.570 -0.119 0.000 3.067 155 I HA 0.464 4.634 4.170 0.000 0.000 0.312 155 I C -0.252 175.841 176.117 -0.039 0.000 1.073 155 I CA -1.212 60.067 61.300 -0.035 0.000 1.016 155 I CB 1.804 39.801 38.000 -0.005 0.000 1.227 155 I HN 0.271 nan 8.210 nan 0.000 0.456 156 T N 4.122 118.681 114.554 0.008 0.000 2.905 156 T HA 0.175 4.525 4.350 0.000 0.000 0.299 156 T C -2.188 172.539 174.700 0.044 0.000 1.024 156 T CA -0.133 61.989 62.100 0.035 0.000 1.151 156 T CB -0.240 68.645 68.868 0.028 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 -0.743 176.700 177.300 0.238 0.000 1.292 157 P CA -1.223 61.976 63.100 0.165 0.000 0.842 157 P CB 0.791 32.611 31.700 0.200 0.000 1.207 158 W N 1.423 122.779 121.300 0.093 0.000 2.347 158 W HA 0.142 4.802 4.660 0.000 0.000 0.333 158 W C -0.849 175.704 176.519 0.056 0.000 1.383 158 W CA 1.354 58.723 57.345 0.040 0.000 1.283 158 W CB -0.083 29.394 29.460 0.029 0.000 1.253 158 W HN 0.168 nan 8.180 nan 0.000 0.563 159 T N 8.616 122.782 114.554 -0.647 0.000 2.861 159 T HA 0.318 4.668 4.350 0.000 0.000 0.287 159 T C -2.512 171.356 174.700 -1.388 0.000 1.003 159 T CA -1.440 60.107 62.100 -0.922 0.000 0.977 159 T CB 1.671 70.168 68.868 -0.618 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 0.377 177.272 177.300 -0.674 0.000 1.200 160 P CA -0.009 62.518 63.100 -0.954 0.000 0.772 160 P CB 0.453 31.802 31.700 -0.586 0.000 0.855 161 H N 0.031 118.840 119.070 -0.435 0.000 2.462 161 H HA -0.080 4.476 4.556 0.000 0.000 0.292 161 H C 1.690 176.888 175.328 -0.217 0.000 1.049 161 H CA 1.311 57.175 56.048 -0.307 0.000 1.334 161 H CB 0.080 29.712 29.762 -0.217 0.000 1.404 161 H HN 0.433 nan 8.280 nan 0.000 0.544 162 S N 0.395 116.064 115.700 -0.052 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 -0.100 0.000 0.967 162 S CA 0.224 58.404 58.200 -0.033 0.000 0.920 162 S CB 0.127 63.353 63.200 0.044 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 0.000 0.000 0.222 163 A C 1.829 179.305 177.584 -0.180 0.000 1.182 163 A CA 2.082 53.932 52.037 -0.311 0.000 0.649 163 A CB -1.147 17.489 19.000 -0.606 0.000 0.818 163 A HN 0.737 nan 8.150 nan 0.000 0.458 164 N N -0.034 118.587 118.700 -0.132 0.000 2.461 164 N HA 0.046 4.786 4.740 0.000 0.000 0.188 164 N C -0.686 174.813 175.510 -0.019 0.000 1.134 164 N CA 0.236 53.249 53.050 -0.063 0.000 0.878 164 N CB -0.024 38.429 38.487 -0.057 0.000 0.972 164 N HN 0.637 nan 8.380 nan 0.000 0.456 165 N N 1.290 119.978 118.700 -0.019 0.000 2.417 165 N HA 0.285 5.025 4.740 0.000 0.000 0.274 165 N C -0.623 174.895 175.510 0.014 0.000 0.987 165 N CA -0.748 52.302 53.050 -0.000 0.000 0.912 165 N CB 0.876 39.359 38.487 -0.007 0.000 1.177 165 N HN 0.009 nan 8.380 nan 0.000 0.490 166 N N 0.426 119.134 118.700 0.013 0.000 2.615 166 N HA -0.265 4.475 4.740 0.000 0.000 0.167 166 N C -0.670 174.831 175.510 -0.015 0.000 0.858 166 N CA 0.667 53.713 53.050 -0.006 0.000 0.890 166 N CB -0.358 38.133 38.487 0.005 0.000 0.837 166 N HN 0.388 nan 8.380 nan 0.000 0.671 167 I N 1.384 121.921 120.570 -0.054 0.000 2.312 167 I HA 0.430 4.600 4.170 0.000 0.000 0.291 167 I C 0.426 176.562 176.117 0.032 0.000 1.031 167 I CA -0.022 61.230 61.300 -0.080 0.000 1.293 167 I CB 0.508 38.413 38.000 -0.158 0.000 1.403 167 I HN 0.327 nan 8.210 nan 0.000 0.484 168 I N 6.123 126.718 120.570 0.042 0.000 2.769 168 I HA 0.457 4.627 4.170 0.000 0.000 0.298 168 I C -1.443 174.746 176.117 0.121 0.000 1.128 168 I CA -0.607 60.808 61.300 0.192 0.000 1.031 168 I CB 2.214 40.374 38.000 0.267 0.000 1.235 168 I HN 0.337 nan 8.210 nan 0.000 0.423 169 Y N 4.608 125.120 120.300 0.353 0.000 2.468 169 Y HA 0.536 5.086 4.550 -0.000 0.000 0.342 169 Y C -0.108 175.859 175.900 0.111 0.000 1.021 169 Y CA -0.673 57.525 58.100 0.163 0.000 1.079 169 Y CB 1.634 39.992 38.460 -0.170 0.000 1.226 169 Y HN 0.372 nan 8.280 nan 0.000 0.460 170 R N 3.030 123.549 120.500 0.032 0.000 2.396 170 R HA 0.337 4.677 4.340 0.000 0.000 0.292 170 R C -1.717 174.374 176.300 -0.350 0.000 1.240 170 R CA -0.475 55.404 56.100 -0.369 0.000 1.270 170 R CB 0.011 30.023 30.300 -0.479 0.000 1.108 170 R HN 0.689 nan 8.270 nan 0.000 0.573 171 Y N 1.265 121.497 120.300 -0.114 0.000 2.346 171 Y HA 0.056 4.606 4.550 0.000 0.000 0.330 171 Y C 0.673 176.505 175.900 -0.115 0.000 1.178 171 Y CA 0.116 58.208 58.100 -0.014 0.000 1.331 171 Y CB 0.804 39.394 38.460 0.216 0.000 1.253 171 Y HN 0.444 nan 8.280 nan 0.000 0.529 172 E N 3.803 124.041 120.200 0.063 0.000 2.133 172 E HA 0.548 4.898 4.350 0.000 0.000 0.274 172 E C -1.567 175.016 176.600 -0.028 0.000 0.930 172 E CA -0.457 55.897 56.400 -0.077 0.000 0.770 172 E CB 0.677 30.318 29.700 -0.098 0.000 1.104 172 E HN 0.598 nan 8.360 nan 0.000 0.403 173 I N 4.004 124.476 120.570 -0.163 0.000 2.608 173 I HA 0.400 4.570 4.170 0.000 0.000 0.295 173 I C -1.166 174.763 176.117 -0.314 0.000 1.049 173 I CA -0.725 60.535 61.300 -0.065 0.000 1.063 173 I CB 1.610 39.602 38.000 -0.013 0.000 1.248 173 I HN 0.486 nan 8.210 nan 0.000 0.424 174 F N 4.427 124.542 119.950 0.276 0.000 2.659 174 F HA 0.765 5.292 4.527 -0.000 0.000 0.342 174 F C 0.045 176.029 175.800 0.308 0.000 1.168 174 F CA -0.382 57.802 58.000 0.307 0.000 1.003 174 F CB 1.759 41.010 39.000 0.419 0.000 1.267 174 F HN 0.463 nan 8.300 nan 0.000 0.463 175 A N 3.988 126.946 122.820 0.231 0.000 2.566 175 A HA 0.957 5.277 4.320 0.000 0.000 0.292 175 A C -3.047 174.518 177.584 -0.031 0.000 1.112 175 A CA -1.805 50.148 52.037 -0.140 0.000 0.707 175 A CB 2.177 20.810 19.000 -0.612 0.000 1.302 175 A HN 0.265 nan 8.150 nan 0.000 0.409 176 P HA 0.482 nan 4.420 nan 0.000 0.284 176 P C 0.736 178.085 177.300 0.081 0.000 1.253 176 P CA 1.426 64.510 63.100 -0.026 0.000 0.800 176 P CB 1.209 32.868 31.700 -0.068 0.000 0.961 177 G N 1.630 110.481 108.800 0.087 0.000 2.539 177 G HA2 0.256 4.216 3.960 0.000 0.000 0.256 177 G HA3 0.256 4.216 3.960 0.000 0.000 0.256 177 G C 0.025 174.898 174.900 -0.046 0.000 1.233 177 G CA 0.441 45.582 45.100 0.068 0.000 0.936 177 G HN 1.283 nan 8.290 nan 0.000 0.571 178 G N -2.127 106.523 108.800 -0.250 0.000 2.697 178 G HA2 0.365 4.325 3.960 0.000 0.000 0.686 178 G HA3 0.365 4.325 3.960 0.000 0.000 0.686 178 G C -0.502 174.169 174.900 -0.382 0.000 1.179 178 G CA 0.009 44.611 45.100 -0.830 0.000 0.765 178 G HN 1.573 nan 8.290 nan 0.000 0.649 179 I N 1.250 121.609 120.570 -0.351 0.000 2.395 179 I HA 0.236 4.406 4.170 0.000 0.000 0.289 179 I C 0.230 176.250 176.117 -0.161 0.000 1.023 179 I CA -0.441 60.739 61.300 -0.201 0.000 1.350 179 I CB 1.490 39.392 38.000 -0.164 0.000 1.409 179 I HN 0.479 nan 8.210 nan 0.000 0.507 180 D N 7.282 127.627 120.400 -0.091 0.000 2.453 180 D HA 0.100 4.740 4.640 0.000 0.000 0.223 180 D C 1.155 177.451 176.300 -0.006 0.000 1.183 180 D CA -0.171 53.816 54.000 -0.021 0.000 0.933 180 D CB 0.690 41.536 40.800 0.076 0.000 1.038 180 D HN 0.301 nan 8.370 nan 0.000 0.513 181 I N 3.540 124.114 120.570 0.008 0.000 2.163 181 I HA -0.279 3.891 4.170 0.000 0.000 0.243 181 I C 2.098 178.290 176.117 0.125 0.000 1.085 181 I CA 0.975 62.343 61.300 0.115 0.000 1.347 181 I CB -1.217 36.833 38.000 0.082 0.000 1.044 181 I HN 0.453 nan 8.210 nan 0.000 0.408 182 N N 1.565 120.297 118.700 0.053 0.000 2.104 182 N HA -0.167 4.573 4.740 0.000 0.000 0.190 182 N C 1.686 177.199 175.510 0.006 0.000 1.024 182 N CA 2.045 55.118 53.050 0.038 0.000 0.853 182 N CB -0.104 38.395 38.487 0.019 0.000 1.008 182 N HN 0.317 nan 8.380 nan 0.000 0.424 183 A N -1.165 121.645 122.820 -0.017 0.000 2.072 183 A HA 0.133 4.453 4.320 0.000 0.000 0.216 183 A C 2.159 179.638 177.584 -0.175 0.000 1.156 183 A CA 1.102 53.081 52.037 -0.096 0.000 0.701 183 A CB -0.256 18.713 19.000 -0.051 0.000 0.816 183 A HN 0.363 nan 8.150 nan 0.000 0.458 184 S N -1.006 114.568 115.700 -0.210 0.000 2.439 184 S HA 0.321 4.791 4.470 0.000 0.000 0.224 184 S C 0.161 174.311 174.600 -0.750 0.000 1.029 184 S CA 0.314 58.197 58.200 -0.528 0.000 0.946 184 S CB -0.141 62.615 63.200 -0.741 0.000 0.797 184 S HN 0.457 nan 8.310 nan 0.000 0.504 195 Q N 1.371 121.148 119.800 -0.039 0.000 2.244 195 Q HA 0.174 4.514 4.340 0.000 0.000 0.239 195 Q C -0.851 175.147 176.000 -0.004 0.000 0.890 195 Q CA 0.094 55.890 55.803 -0.012 0.000 0.964 195 Q CB 0.248 28.994 28.738 0.012 0.000 1.076 195 Q HN 0.406 nan 8.270 nan 0.000 0.447 196 D N 0.149 120.527 120.400 -0.036 0.000 2.530 196 D HA 0.028 4.668 4.640 0.000 0.000 0.253 196 D C -0.526 175.733 176.300 -0.067 0.000 1.338 196 D CA -0.016 53.971 54.000 -0.021 0.000 0.806 196 D CB 0.686 41.503 40.800 0.028 0.000 1.160 196 D HN 0.228 nan 8.370 nan 0.000 0.514 197 E N 0.927 121.058 120.200 -0.115 0.000 2.343 197 E HA 0.292 4.642 4.350 0.000 0.000 0.269 197 E C -0.629 175.926 176.600 -0.075 0.000 1.047 197 E CA -0.341 55.981 56.400 -0.130 0.000 0.874 197 E CB 0.746 30.333 29.700 -0.189 0.000 1.033 197 E HN -0.132 nan 8.360 nan 0.000 0.409 198 I N 3.807 124.338 120.570 -0.065 0.000 2.439 198 I HA 0.177 4.347 4.170 0.000 0.000 0.285 198 I C -0.477 175.548 176.117 -0.153 0.000 1.021 198 I CA -0.536 60.691 61.300 -0.121 0.000 1.091 198 I CB 1.280 39.236 38.000 -0.073 0.000 1.242 198 I HN 0.463 nan 8.210 nan 0.000 0.439 199 T N 6.524 120.943 114.554 -0.226 0.000 2.837 199 T HA 0.574 4.924 4.350 0.000 0.000 0.285 199 T C -0.423 174.109 174.700 -0.280 0.000 0.984 199 T CA -0.181 61.845 62.100 -0.125 0.000 1.049 199 T CB 0.742 69.561 68.868 -0.082 0.000 0.947 199 T HN 0.113 nan 8.240 nan 0.000 0.472 200 F N 3.863 123.854 119.950 0.068 0.000 2.382 200 F HA 0.368 4.895 4.527 0.000 0.000 0.361 200 F C -2.277 173.574 175.800 0.085 0.000 1.109 200 F CA -2.649 55.384 58.000 0.056 0.000 1.031 200 F CB 1.469 40.463 39.000 -0.009 0.000 1.234 200 F HN 0.289 nan 8.300 nan 0.000 0.445 201 P HA 0.223 nan 4.420 nan 0.000 0.271 201 P C 0.740 178.035 177.300 -0.009 0.000 1.226 201 P CA 0.589 63.750 63.100 0.102 0.000 0.765 201 P CB 0.990 32.819 31.700 0.216 0.000 0.835 202 G N 2.401 111.143 108.800 -0.096 0.000 2.175 202 G HA2 0.022 3.982 3.960 0.000 0.000 0.244 202 G HA3 0.022 3.982 3.960 0.000 0.000 0.244 202 G C 0.583 175.467 174.900 -0.027 0.000 0.982 202 G CA 0.233 45.285 45.100 -0.080 0.000 0.641 202 G HN 0.981 nan 8.290 nan 0.000 0.527 203 G N -1.002 107.814 108.800 0.027 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 -0.298 174.605 174.900 0.005 0.000 1.338 203 G CA 0.119 45.249 45.100 0.051 0.000 0.883 203 G HN 1.438 nan 8.290 nan 0.000 0.570 204 I N 0.212 120.783 120.570 0.002 0.000 2.686 204 I HA 0.486 4.656 4.170 0.000 0.000 0.295 204 I C 0.561 176.715 176.117 0.062 0.000 1.114 204 I CA -0.866 60.396 61.300 -0.064 0.000 1.038 204 I CB 2.178 40.092 38.000 -0.143 0.000 1.238 204 I HN 0.573 nan 8.210 nan 0.000 0.420 205 R N 4.820 125.444 120.500 0.207 0.000 2.490 205 R HA 0.266 4.606 4.340 0.000 0.000 0.278 205 R C -1.696 174.667 176.300 0.104 0.000 1.069 205 R CA -1.477 54.723 56.100 0.166 0.000 1.080 205 R CB 0.417 30.836 30.300 0.199 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 -0.110 0.000 1.150 206 P CA 1.433 64.461 63.100 -0.120 0.000 0.843 206 P CB -0.006 31.608 31.700 -0.143 0.000 0.787 207 E N -1.114 118.954 120.200 -0.219 0.000 2.396 207 E HA -0.172 4.178 4.350 0.000 0.000 0.200 207 E C 0.740 177.080 176.600 -0.433 0.000 1.023 207 E CA 0.893 57.062 56.400 -0.386 0.000 0.857 207 E CB -1.000 28.341 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 0.688 176.715 175.800 0.378 0.000 1.091 208 F CA -0.336 57.785 58.000 0.202 0.000 1.300 208 F CB 0.474 39.508 39.000 0.058 0.000 1.071 208 F HN -0.110 nan 8.300 nan 0.000 0.578 209 I N 0.725 121.516 120.570 0.368 0.000 2.291 209 I HA 0.229 4.399 4.170 0.000 0.000 0.290 209 I C 1.426 177.580 176.117 0.061 0.000 1.050 209 I CA -0.211 61.230 61.300 0.236 0.000 1.245 209 I CB 1.295 39.396 38.000 0.168 0.000 1.405 209 I HN 0.029 nan 8.210 nan 0.000 0.478 210 R N 4.124 124.510 120.500 -0.190 0.000 2.062 210 R HA -0.025 4.315 4.340 0.000 0.000 0.229 210 R C 0.654 176.770 176.300 -0.307 0.000 1.128 210 R CA 1.354 57.035 56.100 -0.698 0.000 0.960 210 R CB 0.341 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 -2.526 113.161 115.700 -0.022 0.000 2.727 211 S HA 0.456 4.926 4.470 0.000 0.000 0.278 211 S C -0.840 173.920 174.600 0.268 0.000 1.186 211 S CA -0.676 57.641 58.200 0.195 0.000 0.836 211 S CB 2.092 65.360 63.200 0.114 0.000 1.186 211 S HN 0.047 nan 8.310 nan 0.000 0.499 212 T N 0.340 115.035 114.554 0.235 0.000 2.957 212 T HA 0.532 4.882 4.350 0.000 0.000 0.336 212 T C -2.362 172.478 174.700 0.233 0.000 1.462 212 T CA -0.450 61.619 62.100 -0.051 0.000 1.073 212 T CB 0.806 69.257 68.868 -0.695 0.000 1.319 212 T HN 0.521 nan 8.240 nan 0.000 0.485 213 Y N 2.291 122.555 120.300 -0.060 0.000 2.320 213 Y HA 0.477 5.027 4.550 0.000 0.000 0.334 213 Y C 0.654 176.481 175.900 -0.120 0.000 1.055 213 Y CA -1.627 56.395 58.100 -0.129 0.000 1.143 213 Y CB 1.230 39.519 38.460 -0.285 0.000 1.193 213 Y HN 0.659 nan 8.280 nan 0.000 0.477 214 E N 3.730 123.946 120.200 0.028 0.000 2.081 214 E HA 0.284 4.634 4.350 0.000 0.000 0.281 214 E C -1.713 174.765 176.600 -0.202 0.000 0.986 214 E CA -0.346 55.991 56.400 -0.106 0.000 0.796 214 E CB 0.456 30.275 29.700 0.198 0.000 1.085 214 E HN 0.515 nan 8.360 nan 0.000 0.398 215 Y N 2.462 122.744 120.300 -0.030 0.000 2.361 215 Y HA 0.301 4.851 4.550 0.000 0.000 0.332 215 Y C -0.022 176.034 175.900 0.260 0.000 1.101 215 Y CA -0.471 57.692 58.100 0.104 0.000 1.137 215 Y CB 1.540 40.084 38.460 0.139 0.000 1.207 215 Y HN 0.497 nan 8.280 nan 0.000 0.463 216 H N 2.484 121.639 119.070 0.141 0.000 2.970 216 H HA 0.208 4.764 4.556 -0.000 0.000 0.315 216 H C -0.623 174.762 175.328 0.095 0.000 0.992 216 H CA -1.055 55.043 56.048 0.084 0.000 1.363 216 H CB 0.763 30.556 29.762 0.050 0.000 1.532 216 H HN 0.806 nan 8.280 nan 0.000 0.514 217 N N 2.186 120.981 118.700 0.158 0.000 2.738 217 N HA -0.229 4.511 4.740 0.000 0.000 0.249 217 N C 1.062 176.638 175.510 0.110 0.000 1.047 217 N CA 0.754 53.864 53.050 0.101 0.000 0.707 217 N CB -0.700 37.835 38.487 0.080 0.000 0.937 217 N HN 1.099 nan 8.380 nan 0.000 0.545 218 G N -1.105 107.777 108.800 0.138 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 -0.218 174.842 174.900 0.266 0.000 0.976 218 G CA 0.609 45.782 45.100 0.123 0.000 0.655 218 G HN 0.556 nan 8.290 nan 0.000 0.533 219 E N -0.297 120.088 120.200 0.308 0.000 2.176 219 E HA 0.546 4.896 4.350 0.000 0.000 0.267 219 E C 0.545 177.229 176.600 0.140 0.000 0.893 219 E CA -0.955 55.581 56.400 0.227 0.000 0.761 219 E CB 1.431 31.197 29.700 0.109 0.000 1.133 219 E HN 0.336 nan 8.360 nan 0.000 0.409 220 I N 3.237 123.785 120.570 -0.037 0.000 2.683 220 I HA -0.104 4.066 4.170 0.000 0.000 0.286 220 I C 0.810 176.763 176.117 -0.274 0.000 1.175 220 I CA 0.306 61.369 61.300 -0.395 0.000 1.429 220 I CB 0.556 38.267 38.000 -0.482 0.000 1.371 220 I HN 0.483 nan 8.210 nan 0.000 0.569 221 V N 5.767 125.486 119.914 -0.325 0.000 3.359 221 V HA 0.223 4.343 4.120 0.000 0.000 0.245 221 V C 0.542 176.466 176.094 -0.284 0.000 1.247 221 V CA 0.408 62.519 62.300 -0.316 0.000 1.145 221 V CB 0.369 31.868 31.823 -0.540 0.000 0.906 221 V HN 0.791 nan 8.190 nan 0.000 0.464 222 R N -0.622 119.710 120.500 -0.281 0.000 2.692 222 R HA 0.559 4.899 4.340 0.000 0.000 0.269 222 R C -2.146 173.986 176.300 -0.281 0.000 1.030 222 R CA -0.609 55.301 56.100 -0.315 0.000 0.882 222 R CB 2.081 32.146 30.300 -0.391 0.000 1.250 222 R HN 0.131 nan 8.270 nan 0.000 0.465 223 I N 2.570 122.951 120.570 -0.314 0.000 2.439 223 I HA 0.328 4.498 4.170 0.000 0.000 0.283 223 I C -1.112 174.949 176.117 -0.093 0.000 1.023 223 I CA -0.573 60.664 61.300 -0.104 0.000 1.100 223 I CB 1.320 39.261 38.000 -0.097 0.000 1.238 223 I HN 0.492 nan 8.210 nan 0.000 0.445 224 W N 6.979 128.353 121.300 0.123 0.000 2.381 224 W HA 0.551 5.211 4.660 -0.000 0.000 0.329 224 W C -0.189 176.454 176.519 0.207 0.000 1.157 224 W CA -0.412 57.045 57.345 0.188 0.000 1.240 224 W CB 1.015 30.586 29.460 0.184 0.000 1.199 224 W HN 0.094 nan 8.180 nan 0.000 0.579 225 I N 3.024 123.786 120.570 0.319 0.000 2.509 225 I HA 0.132 4.302 4.170 0.000 0.000 0.293 225 I C -0.507 175.402 176.117 -0.347 0.000 1.020 225 I CA -1.050 60.173 61.300 -0.128 0.000 1.088 225 I CB 1.625 39.332 38.000 -0.489 0.000 1.267 225 I HN 0.373 nan 8.210 nan 0.000 0.430 226 N N 8.700 127.054 118.700 -0.577 0.000 2.500 226 N HA 0.274 5.014 4.740 0.000 0.000 0.236 226 N C -1.608 173.710 175.510 -0.320 0.000 1.022 226 N CA -2.205 50.427 53.050 -0.697 0.000 0.935 226 N CB 1.257 39.088 38.487 -1.093 0.000 1.147 226 N HN 0.274 nan 8.380 nan 0.000 0.512 227 P HA -0.130 nan 4.420 nan 0.000 0.218 227 P C 0.057 177.389 177.300 0.054 0.000 1.148 227 P CA 1.207 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 -0.020 4.720 4.740 0.000 0.000 0.191 228 N C 0.433 175.920 175.510 -0.038 0.000 1.161 228 N CA -0.101 52.953 53.050 0.007 0.000 0.863 228 N CB -0.580 37.923 38.487 0.026 0.000 0.980 228 N HN 0.167 nan 8.380 nan 0.000 0.458 229 F N 1.767 121.615 119.950 -0.171 0.000 2.607 229 F HA -0.075 4.452 4.527 0.000 0.000 0.374 229 F C 1.754 177.466 175.800 -0.146 0.000 1.104 229 F CA -0.653 57.244 58.000 -0.172 0.000 1.296 229 F CB 0.579 39.496 39.000 -0.137 0.000 1.085 229 F HN -0.131 nan 8.300 nan 0.000 0.584 230 I N 3.399 123.328 120.570 -1.068 0.000 2.181 230 I HA -0.325 3.845 4.170 0.000 0.000 0.247 230 I C 0.807 176.549 176.117 -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 0.000 0.000 0.257 231 N C -2.074 173.472 175.510 0.059 0.000 1.396 231 N CA -2.214 50.695 53.050 -0.234 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 -0.154 nan 4.420 nan 0.000 0.220 232 P C 1.364 178.742 177.300 0.130 0.000 1.144 232 P CA 0.942 64.129 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 -0.323 115.425 115.700 0.080 0.000 2.419 233 S HA -0.167 4.303 4.470 0.000 0.000 0.235 233 S C 1.835 176.480 174.600 0.074 0.000 1.019 233 S CA 2.056 60.293 58.200 0.062 0.000 0.982 233 S CB -1.752 61.467 63.200 0.032 0.000 0.789 233 S HN 0.371 nan 8.310 nan 0.000 0.490 234 T N -0.877 113.736 114.554 0.098 0.000 3.086 234 T HA 0.327 4.677 4.350 0.000 0.000 0.250 234 T C 1.623 176.369 174.700 0.077 0.000 1.074 234 T CA -0.022 62.122 62.100 0.074 0.000 0.988 234 T CB -0.472 68.423 68.868 0.045 0.000 0.988 234 T HN 0.387 nan 8.240 nan 0.000 0.530 235 L N 1.033 122.329 121.223 0.122 0.000 2.263 235 L HA -0.111 4.229 4.340 0.000 0.000 0.216 235 L C 2.667 179.613 176.870 0.125 0.000 1.111 235 L CA 1.205 56.113 54.840 0.112 0.000 0.773 235 L CB -0.742 41.438 42.059 0.202 0.000 0.906 235 L HN 0.361 nan 8.230 nan 0.000 0.439 236 N N 0.496 119.263 118.700 0.111 0.000 2.106 236 N HA -0.176 4.564 4.740 0.000 0.000 0.188 236 N C 1.228 176.786 175.510 0.078 0.000 1.029 236 N CA 1.324 54.431 53.050 0.095 0.000 0.848 236 N CB -0.062 38.468 38.487 0.071 0.000 1.007 236 N HN 0.243 nan 8.380 nan 0.000 0.423 237 D N -0.096 120.342 120.400 0.062 0.000 2.403 237 D HA -0.060 4.580 4.640 0.000 0.000 0.227 237 D C -0.084 176.265 176.300 0.082 0.000 0.995 237 D CA 0.169 54.206 54.000 0.061 0.000 0.928 237 D CB -0.254 40.571 40.800 0.041 0.000 0.887 237 D HN 0.051 nan 8.370 nan 0.000 0.529 238 V N 2.585 122.550 119.914 0.086 0.000 2.416 238 V HA -0.060 4.060 4.120 0.000 0.000 0.267 238 V C 1.052 177.225 176.094 0.132 0.000 1.007 238 V CA -0.110 62.257 62.300 0.112 0.000 1.102 238 V CB -0.574 31.313 31.823 0.107 0.000 1.035 238 V HN 0.178 nan 8.190 nan 0.000 0.473 239 S N 4.151 119.945 115.700 0.156 0.000 2.596 239 S HA 0.740 5.210 4.470 0.000 0.000 0.260 239 S C 0.356 175.061 174.600 0.175 0.000 1.336 239 S CA 0.043 58.336 58.200 0.155 0.000 0.993 239 S CB 1.540 64.847 63.200 0.178 0.000 0.923 239 S HN 1.517 nan 8.310 nan 0.000 0.567 240 G N -0.229 108.633 108.800 0.103 0.000 2.347 240 G HA2 0.446 4.406 3.960 0.000 0.000 0.303 240 G HA3 0.446 4.406 3.960 0.000 0.000 0.303 240 G C -3.489 171.374 174.900 -0.063 0.000 1.481 240 G CA -1.105 43.982 45.100 -0.022 0.000 0.914 240 G HN 0.669 nan 8.290 nan 0.000 0.638 241 P HA 0.377 nan 4.420 nan 0.000 0.269 241 P C 0.331 177.581 177.300 -0.085 0.000 1.215 241 P CA -0.157 62.885 63.100 -0.097 0.000 0.780 241 P CB 0.694 32.313 31.700 -0.135 0.000 0.898 242 S N 1.285 116.954 115.700 -0.052 0.000 2.601 242 S HA 0.231 4.701 4.470 0.000 0.000 0.271 242 S C 0.447 175.014 174.600 -0.054 0.000 1.305 242 S CA -0.699 57.475 58.200 -0.043 0.000 1.022 242 S CB 0.238 63.424 63.200 -0.023 0.000 0.940 242 S HN 0.559 nan 8.310 nan 0.000 0.525 243 N N -0.321 118.348 118.700 -0.052 0.000 2.818 243 N HA -0.135 4.605 4.740 0.000 0.000 0.250 243 N C -1.123 174.340 175.510 -0.078 0.000 1.108 243 N CA 0.784 53.801 53.050 -0.055 0.000 0.745 243 N CB -1.220 37.241 38.487 -0.043 0.000 1.104 243 N HN 0.732 nan 8.380 nan 0.000 0.557 244 I N 1.146 121.655 120.570 -0.101 0.000 2.439 244 I HA 0.119 4.289 4.170 0.000 0.000 0.283 244 I C 0.427 176.457 176.117 -0.145 0.000 1.023 244 I CA -0.757 60.459 61.300 -0.141 0.000 1.100 244 I CB 1.745 39.629 38.000 -0.193 0.000 1.238 244 I HN 0.018 nan 8.210 nan 0.000 0.445 245 S N 4.516 120.129 115.700 -0.145 0.000 2.885 245 S HA -0.097 4.373 4.470 0.000 0.000 0.334 245 S C 0.096 174.588 174.600 -0.180 0.000 1.224 245 S CA -0.165 57.946 58.200 -0.148 0.000 1.080 245 S CB 0.145 63.248 63.200 -0.161 0.000 0.801 245 S HN 0.669 nan 8.310 nan 0.000 0.510 246 K N 3.824 124.158 120.400 -0.109 0.000 2.265 246 K HA 0.334 4.654 4.320 0.000 0.000 0.242 246 K C -0.592 176.002 176.600 -0.010 0.000 1.137 246 K CA -0.490 55.760 56.287 -0.063 0.000 1.082 246 K CB 0.055 32.564 32.500 0.014 0.000 1.731 246 K HN 0.617 nan 8.250 nan 0.000 0.392 247 V N 3.128 122.944 119.914 -0.164 0.000 2.924 247 V HA 0.143 4.263 4.120 0.000 0.000 0.305 247 V C 0.099 176.324 176.094 0.218 0.000 1.073 247 V CA -0.237 62.006 62.300 -0.096 0.000 1.098 247 V CB 0.421 31.916 31.823 -0.547 0.000 1.000 247 V HN 0.395 nan 8.190 nan 0.000 0.484 248 F N 2.397 122.436 119.950 0.147 0.000 2.388 248 F HA 0.371 4.898 4.527 0.000 0.000 0.358 248 F C -0.008 176.098 175.800 0.510 0.000 1.122 248 F CA -1.093 57.090 58.000 0.304 0.000 1.056 248 F CB 0.935 40.068 39.000 0.223 0.000 1.155 248 F HN 0.636 nan 8.300 nan 0.000 0.461 249 W N 6.547 128.113 121.300 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 0.409 0.000 1.294 249 W CA 0.344 57.998 57.345 0.514 0.000 1.231 249 W CB 0.254 30.059 29.460 0.574 0.000 1.143 249 W HN 0.642 nan 8.180 nan 0.000 0.571 250 H N 1.660 120.333 119.070 -0.663 0.000 2.974 250 H HA 0.322 4.878 4.556 0.000 0.000 0.366 250 H C -0.851 173.598 175.328 -1.466 0.000 1.155 250 H CA -1.332 54.205 56.048 -0.851 0.000 1.186 250 H CB 0.790 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 1.760 121.318 120.200 -1.071 0.000 2.565 251 E HA -0.176 4.174 4.350 0.000 0.000 0.268 251 E C -0.024 176.462 176.600 -0.190 0.000 1.000 251 E CA 0.683 56.745 56.400 -0.563 0.000 0.964 251 E CB 0.146 29.759 29.700 -0.145 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 -0.017 0.000 2.681 252 N HA -0.269 4.471 4.740 0.000 0.000 0.250 252 N C -0.523 175.014 175.510 0.045 0.000 1.133 252 N CA 0.975 54.056 53.050 0.052 0.000 0.732 252 N CB -1.251 37.269 38.487 0.056 0.000 1.107 252 N HN 0.573 nan 8.380 nan 0.000 0.559 253 H N 1.520 120.449 119.070 -0.235 0.000 3.115 253 H HA 0.001 4.557 4.556 0.000 0.000 0.324 253 H C 1.628 176.954 175.328 -0.003 0.000 1.007 253 H CA 1.559 57.416 56.048 -0.318 0.000 1.385 253 H CB 0.907 30.348 29.762 -0.535 0.000 1.351 253 H HN 0.307 nan 8.280 nan 0.000 0.592 254 S N 3.132 118.986 115.700 0.257 0.000 2.383 254 S HA -0.160 4.310 4.470 0.000 0.000 0.229 254 S C 0.970 175.799 174.600 0.383 0.000 1.030 254 S CA 1.615 59.984 58.200 0.281 0.000 1.002 254 S CB 0.006 63.312 63.200 0.178 0.000 0.829 254 S HN 0.794 nan 8.310 nan 0.000 0.467 255 E N 0.342 120.916 120.200 0.623 0.000 2.499 255 E HA 0.293 4.643 4.350 0.000 0.000 0.199 255 E C 1.018 177.858 176.600 0.399 0.000 1.016 255 E CA 0.139 56.814 56.400 0.459 0.000 0.933 255 E CB 0.464 30.433 29.700 0.449 0.000 1.050 255 E HN 0.609 nan 8.360 nan 0.000 0.462 256 G N 1.097 109.982 108.800 0.142 0.000 3.448 256 G HA2 -0.039 3.921 3.960 0.000 0.000 0.261 256 G HA3 -0.039 3.921 3.960 0.000 0.000 0.261 256 G C 0.616 175.421 174.900 -0.158 0.000 1.173 256 G CA -0.215 44.672 45.100 -0.355 0.000 0.835 256 G HN 0.086 nan 8.290 nan 0.000 0.534 257 N N 0.595 119.326 118.700 0.050 0.000 2.377 257 N HA 0.023 4.763 4.740 0.000 0.000 0.259 257 N C -0.792 174.833 175.510 0.193 0.000 1.332 257 N CA -0.280 52.816 53.050 0.076 0.000 0.877 257 N CB 0.288 38.851 38.487 0.127 0.000 1.299 257 N HN 0.031 nan 8.380 nan 0.000 0.501 258 N N 2.065 120.916 118.700 0.251 0.000 2.420 258 N HA 0.211 4.951 4.740 0.000 0.000 0.262 258 N C 0.113 175.807 175.510 0.307 0.000 1.144 258 N CA 0.297 53.532 53.050 0.310 0.000 0.952 258 N CB 0.904 39.608 38.487 0.362 0.000 1.081 258 N HN 0.430 nan 8.380 nan 0.000 0.480 259 M N -1.383 118.374 119.600 0.262 0.000 2.682 259 M HA 0.478 4.958 4.480 0.000 0.000 0.272 259 M C -1.700 174.711 176.300 0.186 0.000 1.232 259 M CA -1.021 54.392 55.300 0.187 0.000 0.849 259 M CB 1.596 34.227 32.600 0.051 0.000 1.695 259 M HN -0.115 nan 8.290 nan 0.000 0.481 260 D N 2.295 122.781 120.400 0.143 0.000 2.472 260 D HA 0.051 4.691 4.640 0.000 0.000 0.237 260 D C 1.204 177.627 176.300 0.203 0.000 1.141 260 D CA 0.933 55.023 54.000 0.150 0.000 0.875 260 D CB 1.342 42.228 40.800 0.143 0.000 1.192 260 D HN 0.847 nan 8.370 nan 0.000 0.450 261 S N 2.625 118.456 115.700 0.218 0.000 2.389 261 S HA -0.326 4.144 4.470 0.000 0.000 0.231 261 S C 1.472 176.209 174.600 0.230 0.000 1.052 261 S CA 1.314 59.672 58.200 0.263 0.000 1.053 261 S CB -0.236 63.053 63.200 0.149 0.000 0.886 261 S HN 0.482 nan 8.310 nan 0.000 0.456 262 K N 1.016 121.524 120.400 0.179 0.000 2.127 262 K HA -0.090 4.230 4.320 0.000 0.000 0.208 262 K C 2.303 179.011 176.600 0.180 0.000 1.047 262 K CA 1.322 57.727 56.287 0.198 0.000 0.927 262 K CB -0.844 31.796 32.500 0.234 0.000 0.716 262 K HN 0.625 nan 8.250 nan 0.000 0.450 263 G N -0.287 108.508 108.800 -0.008 0.000 2.572 263 G HA2 -0.154 3.806 3.960 0.000 0.000 0.216 263 G HA3 -0.154 3.806 3.960 0.000 0.000 0.216 263 G C 1.054 175.720 174.900 -0.389 0.000 1.133 263 G CA 0.061 44.869 45.100 -0.487 0.000 0.791 263 G HN 0.125 nan 8.290 nan 0.000 0.538 264 F N 0.905 120.826 119.950 -0.048 0.000 2.456 264 F HA 0.301 4.828 4.527 0.000 0.000 0.298 264 F C 1.271 177.065 175.800 -0.010 0.000 1.104 264 F CA -0.259 57.724 58.000 -0.027 0.000 1.435 264 F CB 0.000 38.996 39.000 -0.007 0.000 1.078 264 F HN -0.055 nan 8.300 nan 0.000 0.546 265 I N 1.219 121.874 120.570 0.141 0.000 2.379 265 I HA -0.013 4.157 4.170 0.000 0.000 0.290 265 I C 0.903 177.056 176.117 0.060 0.000 1.063 265 I CA 0.008 61.368 61.300 0.099 0.000 1.351 265 I CB 0.827 38.880 38.000 0.090 0.000 1.410 265 I HN 0.056 nan 8.210 nan 0.000 0.505 266 L N 3.935 125.189 121.223 0.053 0.000 2.162 266 L HA -0.037 4.303 4.340 0.000 0.000 0.205 266 L C 1.683 178.573 176.870 0.034 0.000 1.086 266 L CA 0.631 55.490 54.840 0.031 0.000 0.778 266 L CB -0.410 41.666 42.059 0.030 0.000 0.928 266 L HN 0.584 nan 8.230 nan 0.000 0.446 267 D N 0.898 121.321 120.400 0.039 0.000 2.106 267 D HA -0.094 4.546 4.640 0.000 0.000 0.191 267 D C 0.936 177.260 176.300 0.040 0.000 0.997 267 D CA 1.176 55.197 54.000 0.035 0.000 0.834 267 D CB -0.214 40.606 40.800 0.034 0.000 0.956 267 D HN 0.134 nan 8.370 nan 0.000 0.448 268 L N 2.059 123.312 121.223 0.050 0.000 2.313 268 L HA 0.107 4.447 4.340 0.000 0.000 0.282 268 L C 0.313 177.233 176.870 0.082 0.000 1.092 268 L CA -0.491 54.384 54.840 0.059 0.000 0.831 268 L CB 0.754 42.849 42.059 0.060 0.000 1.159 268 L HN -0.140 nan 8.230 nan 0.000 0.442 269 D N 1.635 122.079 120.400 0.074 0.000 2.372 269 D HA 0.024 4.664 4.640 0.000 0.000 0.243 269 D C -0.637 175.748 176.300 0.141 0.000 1.121 269 D CA 0.174 54.232 54.000 0.097 0.000 0.898 269 D CB 0.886 41.726 40.800 0.066 0.000 1.202 269 D HN 0.230 nan 8.370 nan 0.000 0.428 270 Y N 1.908 122.210 120.300 0.004 0.000 2.367 270 Y HA 0.101 4.651 4.550 0.000 0.000 0.342 270 Y C 0.393 176.311 175.900 0.031 0.000 0.979 270 Y CA -0.775 57.329 58.100 0.006 0.000 1.161 270 Y CB 0.527 38.985 38.460 -0.003 0.000 1.155 270 Y HN 0.140 nan 8.280 nan 0.000 0.503 271 N N 5.079 123.632 118.700 -0.246 0.000 2.671 271 N HA -0.032 4.708 4.740 0.000 0.000 0.274 271 N C 0.980 176.426 175.510 -0.107 0.000 1.188 271 N CA 0.102 53.095 53.050 -0.094 0.000 1.065 271 N CB 0.347 38.828 38.487 -0.010 0.000 1.415 271 N HN 0.807 nan 8.380 nan 0.000 0.511 272 Q N 0.012 119.836 119.800 0.040 0.000 2.369 272 Q HA -0.070 4.270 4.340 0.000 0.000 0.206 272 Q C -0.449 175.648 176.000 0.162 0.000 0.963 272 Q CA 0.972 56.876 55.803 0.168 0.000 0.894 272 Q CB 0.209 29.123 28.738 0.294 0.000 0.965 272 Q HN 0.236 nan 8.270 nan 0.000 0.475 273 D N 0.105 120.584 120.400 0.131 0.000 2.339 273 D HA 0.057 4.697 4.640 0.000 0.000 0.217 273 D C 0.961 177.332 176.300 0.118 0.000 1.050 273 D CA -0.175 53.896 54.000 0.119 0.000 0.856 273 D CB -0.217 40.653 40.800 0.117 0.000 0.922 273 D HN 0.211 nan 8.370 nan 0.000 0.518 274 F N 1.902 121.857 119.950 0.008 0.000 2.065 274 F HA -0.207 4.320 4.527 0.000 0.000 0.298 274 F C 1.534 177.412 175.800 0.130 0.000 1.112 274 F CA 1.500 59.521 58.000 0.035 0.000 1.212 274 F CB 0.265 39.246 39.000 -0.032 0.000 0.975 274 F HN -0.119 nan 8.300 nan 0.000 0.476 275 D N -0.254 120.340 120.400 0.325 0.000 2.363 275 D HA -0.057 4.583 4.640 0.000 0.000 0.226 275 D C 1.681 178.172 176.300 0.319 0.000 1.020 275 D CA 0.504 54.665 54.000 0.268 0.000 0.892 275 D CB 0.166 41.148 40.800 0.303 0.000 0.900 275 D HN 0.348 nan 8.370 nan 0.000 0.531 276 M N -0.204 119.518 119.600 0.202 0.000 2.333 276 M HA 0.088 4.568 4.480 0.000 0.000 0.257 276 M C 0.081 176.316 176.300 -0.108 0.000 1.078 276 M CA -0.352 54.975 55.300 0.045 0.000 1.005 276 M CB -0.155 32.456 32.600 0.019 0.000 1.444 276 M HN -0.158 nan 8.290 nan 0.000 0.496 277 F N 1.515 121.344 119.950 -0.202 0.000 2.472 277 F HA 0.413 4.940 4.527 0.000 0.000 0.364 277 F C 1.411 177.114 175.800 -0.162 0.000 1.090 277 F CA -0.731 57.093 58.000 -0.292 0.000 1.188 277 F CB 0.585 39.357 39.000 -0.381 0.000 1.105 277 F HN 0.237 nan 8.300 nan 0.000 0.536 278 A N 7.663 130.269 122.820 -0.356 0.000 1.906 278 A HA -0.244 4.076 4.320 0.000 0.000 0.222 278 A C -0.595 176.849 177.584 -0.233 0.000 1.282 278 A CA 2.369 54.226 52.037 -0.300 0.000 0.675 278 A CB -2.347 16.436 19.000 -0.363 0.000 0.838 278 A HN 0.679 nan 8.150 nan 0.000 0.469 279 P HA -0.045 nan 4.420 nan 0.000 0.225 279 P C 0.304 177.409 177.300 -0.326 0.000 1.148 279 P CA 0.998 63.829 63.100 -0.448 0.000 0.779 279 P CB -0.180 31.160 31.700 -0.601 0.000 0.780 280 N N -0.498 117.979 118.700 -0.372 0.000 2.314 280 N HA 0.207 4.947 4.740 0.000 0.000 0.200 280 N C 0.901 175.967 175.510 -0.739 0.000 1.135 280 N CA 0.407 53.230 53.050 -0.379 0.000 0.835 280 N CB 0.391 38.608 38.487 -0.451 0.000 0.989 280 N HN 0.156 nan 8.380 nan 0.000 0.478 281 G N -0.238 107.977 108.800 -0.975 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 -1.762 172.343 174.900 -1.324 0.000 1.339 281 G CA -0.675 43.354 45.100 -1.784 0.000 0.803 281 G HN 0.156 nan 8.290 nan 0.000 0.482 282 E N -1.762 117.513 120.200 -1.541 0.000 2.427 282 E HA 0.335 4.685 4.350 0.000 0.000 0.279 282 E C -1.576 174.652 176.600 -0.620 0.000 1.120 282 E CA -1.037 54.896 56.400 -0.778 0.000 0.869 282 E CB 0.974 30.531 29.700 -0.239 0.000 1.393 282 E HN 0.424 nan 8.360 nan 0.000 0.443 283 I N 2.902 123.351 120.570 -0.200 0.000 2.278 283 I HA 0.144 4.314 4.170 0.000 0.000 0.296 283 I C -1.317 174.745 176.117 -0.092 0.000 1.121 283 I CA -1.791 59.460 61.300 -0.082 0.000 1.267 283 I CB 0.630 38.653 38.000 0.038 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 -0.329 176.938 177.300 -0.054 0.000 1.153 284 P CA 1.579 64.621 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 -2.988 115.691 118.700 -0.034 0.000 3.378 285 N HA 0.148 4.888 4.740 0.000 0.000 0.294 285 N C -0.618 174.891 175.510 -0.001 0.000 1.544 285 N CA -0.738 52.302 53.050 -0.016 0.000 0.872 285 N CB -0.523 37.955 38.487 -0.015 0.000 1.670 285 N HN -0.366 nan 8.380 nan 0.000 0.551 286 N N -1.085 117.618 118.700 0.005 0.000 2.282 286 N HA 0.248 4.988 4.740 0.000 0.000 0.240 286 N C -1.059 174.462 175.510 0.018 0.000 1.182 286 N CA -0.328 52.731 53.050 0.014 0.000 0.874 286 N CB -0.321 38.177 38.487 0.017 0.000 1.126 286 N HN 0.418 nan 8.380 nan 0.000 0.516 287 N N 0.674 119.383 118.700 0.016 0.000 2.415 287 N HA 0.147 4.887 4.740 0.000 0.000 0.248 287 N C 0.622 176.149 175.510 0.028 0.000 1.271 287 N CA -0.023 53.040 53.050 0.021 0.000 0.913 287 N CB 1.202 39.700 38.487 0.019 0.000 1.129 287 N HN 0.088 nan 8.380 nan 0.000 0.444 288 L N 0.745 121.989 121.223 0.036 0.000 2.475 288 L HA 0.199 4.539 4.340 0.000 0.000 0.250 288 L C 0.500 177.401 176.870 0.051 0.000 1.224 288 L CA -0.579 54.288 54.840 0.045 0.000 0.821 288 L CB 0.125 42.215 42.059 0.052 0.000 1.141 288 L HN 0.226 nan 8.230 nan 0.000 0.494 289 L N 0.000 121.261 121.223 0.063 0.000 2.949 289 L HA 0.000 4.340 4.340 0.000 0.000 0.249 289 L CA 0.000 54.889 54.840 0.081 0.000 0.813 289 L CB 0.000 42.121 42.059 0.103 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502