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_L 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 0.000 176.392 176.300 0.153 0.000 2.045 37 D CA 0.000 54.037 54.000 0.062 0.000 0.868 37 D CB 0.000 40.826 40.800 0.044 0.000 0.688 38 N N -1.250 117.536 118.700 0.144 0.000 2.765 38 N HA 0.291 5.031 4.740 -0.000 0.000 0.277 38 N C -0.271 175.235 175.510 -0.006 0.000 1.750 38 N CA -0.510 52.641 53.050 0.168 0.000 0.827 38 N CB 0.885 39.373 38.487 0.003 0.000 1.200 38 N HN 0.342 nan 8.380 nan 0.000 0.494 39 T N -0.300 114.333 114.554 0.132 0.000 2.942 39 T HA -0.065 4.285 4.350 -0.000 0.000 0.265 39 T C 1.323 176.049 174.700 0.044 0.000 1.062 39 T CA 1.045 63.181 62.100 0.059 0.000 1.139 39 T CB -0.188 68.735 68.868 0.091 0.000 0.883 39 T HN 0.692 nan 8.240 nan 0.000 0.468 40 W N 2.893 124.208 121.300 0.024 0.000 2.359 40 W HA -0.041 4.619 4.660 -0.000 0.000 0.275 40 W C 1.076 177.619 176.519 0.040 0.000 1.217 40 W CA 0.667 58.028 57.345 0.026 0.000 1.196 40 W CB -1.011 28.494 29.460 0.076 0.000 1.129 40 W HN 0.410 nan 8.180 nan 0.000 0.566 41 I N -1.871 118.284 120.570 -0.693 0.000 4.050 41 I HA 0.257 4.426 4.170 -0.000 0.000 0.327 41 I C 1.675 177.601 176.117 -0.317 0.000 1.473 41 I CA -0.356 60.578 61.300 -0.609 0.000 1.124 41 I CB -0.298 37.095 38.000 -1.011 0.000 1.129 41 I HN -0.163 nan 8.210 nan 0.000 0.428 42 Q N 1.724 121.396 119.800 -0.213 0.000 2.508 42 Q HA 0.043 4.382 4.340 -0.000 0.000 0.214 42 Q C 2.002 177.912 176.000 -0.151 0.000 0.979 42 Q CA 1.293 57.015 55.803 -0.135 0.000 0.911 42 Q CB 0.199 28.897 28.738 -0.067 0.000 0.969 42 Q HN 0.798 nan 8.270 nan 0.000 0.504 43 A N -0.065 122.598 122.820 -0.262 0.000 2.252 43 A HA 0.432 4.752 4.320 -0.000 0.000 0.213 43 A C 0.884 178.384 177.584 -0.141 0.000 1.188 43 A CA 0.132 51.880 52.037 -0.482 0.000 0.863 43 A CB 0.275 18.819 19.000 -0.761 0.000 0.893 43 A HN 0.279 nan 8.150 nan 0.000 0.495 44 A N 0.856 123.616 122.820 -0.100 0.000 2.520 44 A HA 0.479 4.799 4.320 -0.000 0.000 0.235 44 A C 0.963 178.536 177.584 -0.019 0.000 1.065 44 A CA 0.209 52.209 52.037 -0.062 0.000 0.764 44 A CB -0.115 18.819 19.000 -0.110 0.000 1.002 44 A HN 0.494 nan 8.150 nan 0.000 0.502 56 L N 0.611 121.954 121.223 0.201 0.000 2.089 56 L HA -0.249 4.091 4.340 -0.000 0.000 0.213 56 L C 2.272 179.275 176.870 0.222 0.000 1.079 56 L CA 2.841 57.822 54.840 0.235 0.000 0.758 56 L CB -1.231 41.029 42.059 0.336 0.000 0.891 56 L HN 0.623 nan 8.230 nan 0.000 0.433 57 Y N -0.043 120.307 120.300 0.083 0.000 2.097 57 Y HA -0.289 4.261 4.550 -0.000 0.000 0.282 57 Y C 2.596 178.404 175.900 -0.155 0.000 1.152 57 Y CA 2.206 60.156 58.100 -0.250 0.000 1.136 57 Y CB 0.012 38.225 38.460 -0.413 0.000 0.975 57 Y HN 0.346 nan 8.280 nan 0.000 0.498 58 Q N -0.085 119.786 119.800 0.118 0.000 2.230 58 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 58 Q C 2.432 178.438 176.000 0.009 0.000 0.963 58 Q CA 1.086 56.922 55.803 0.055 0.000 0.866 58 Q CB -0.411 28.369 28.738 0.071 0.000 0.931 58 Q HN 0.563 nan 8.270 nan 0.000 0.452 59 L N 0.255 121.497 121.223 0.032 0.000 2.046 59 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 59 L C 2.311 179.203 176.870 0.036 0.000 1.077 59 L CA 1.035 55.899 54.840 0.040 0.000 0.747 59 L CB -0.293 41.800 42.059 0.058 0.000 0.896 59 L HN 0.194 nan 8.230 nan 0.000 0.432 60 I N -1.285 119.280 120.570 -0.008 0.000 2.141 60 I HA -0.295 3.875 4.170 -0.000 0.000 0.236 60 I C 2.811 178.880 176.117 -0.079 0.000 1.071 60 I CA 1.486 62.785 61.300 -0.002 0.000 1.345 60 I CB -0.467 37.495 38.000 -0.062 0.000 1.066 60 I HN 0.222 nan 8.210 nan 0.000 0.406 61 S N 0.770 116.330 115.700 -0.232 0.000 2.383 61 S HA -0.210 4.259 4.470 -0.000 0.000 0.229 61 S C 2.082 176.622 174.600 -0.100 0.000 1.030 61 S CA 2.296 60.363 58.200 -0.222 0.000 1.002 61 S CB -0.732 62.284 63.200 -0.307 0.000 0.829 61 S HN 0.609 nan 8.310 nan 0.000 0.467 62 T N -0.419 114.106 114.554 -0.049 0.000 3.007 62 T HA 0.059 4.409 4.350 -0.000 0.000 0.270 62 T C 1.367 176.065 174.700 -0.004 0.000 1.107 62 T CA 0.568 62.657 62.100 -0.019 0.000 1.118 62 T CB -0.461 68.407 68.868 0.000 0.000 0.889 62 T HN 0.408 nan 8.240 nan 0.000 0.506 63 R N 0.986 121.500 120.500 0.023 0.000 3.081 63 R HA 0.432 4.772 4.340 -0.000 0.000 0.280 63 R C -0.467 175.862 176.300 0.048 0.000 1.372 63 R CA -0.044 56.099 56.100 0.072 0.000 1.242 63 R CB -0.116 30.289 30.300 0.177 0.000 1.316 63 R HN 0.445 nan 8.270 nan 0.000 0.585 64 I N 1.965 122.519 120.570 -0.028 0.000 2.493 64 I HA 0.264 4.434 4.170 -0.000 0.000 0.279 64 I C -2.369 173.648 176.117 -0.168 0.000 1.045 64 I CA -2.333 58.922 61.300 -0.074 0.000 1.106 64 I CB 2.163 40.088 38.000 -0.124 0.000 1.216 64 I HN -0.137 nan 8.210 nan 0.000 0.459 65 P HA 0.153 nan 4.420 nan 0.000 0.264 65 P C 0.833 177.816 177.300 -0.528 0.000 1.193 65 P CA 0.187 63.001 63.100 -0.477 0.000 0.763 65 P CB 0.861 31.973 31.700 -0.980 0.000 0.810 66 S N 2.464 117.982 115.700 -0.302 0.000 2.372 66 S HA -0.219 4.251 4.470 -0.000 0.000 0.227 66 S C 1.512 176.015 174.600 -0.161 0.000 1.044 66 S CA 1.900 59.993 58.200 -0.178 0.000 1.050 66 S CB -1.044 62.124 63.200 -0.053 0.000 0.901 66 S HN 0.715 nan 8.310 nan 0.000 0.447 67 F N 1.779 121.729 119.950 -0.001 0.000 2.236 67 F HA 0.028 4.555 4.527 -0.000 0.000 0.302 67 F C 1.965 177.767 175.800 0.004 0.000 1.073 67 F CA 0.587 58.587 58.000 0.001 0.000 1.336 67 F CB -0.936 38.068 39.000 0.006 0.000 1.040 67 F HN 0.152 nan 8.300 nan 0.000 0.507 68 A N -0.176 122.368 122.820 -0.460 0.000 2.238 68 A HA 0.411 4.731 4.320 -0.000 0.000 0.210 68 A C 0.788 178.287 177.584 -0.143 0.000 1.179 68 A CA 0.443 52.370 52.037 -0.183 0.000 0.827 68 A CB -0.630 18.213 19.000 -0.261 0.000 0.856 68 A HN 0.499 nan 8.150 nan 0.000 0.488 69 S N -1.476 114.114 115.700 -0.183 0.000 2.392 69 S HA 0.361 4.830 4.470 -0.000 0.000 0.246 69 S C -2.315 172.202 174.600 -0.138 0.000 0.999 69 S CA -0.537 57.557 58.200 -0.178 0.000 1.059 69 S CB 1.233 64.269 63.200 -0.273 0.000 1.194 69 S HN 0.018 nan 8.310 nan 0.000 0.421 70 P HA -0.012 nan 4.420 nan 0.000 0.214 70 P C 0.764 178.012 177.300 -0.087 0.000 1.162 70 P CA 1.180 64.234 63.100 -0.077 0.000 0.874 70 P CB -0.071 31.590 31.700 -0.064 0.000 0.784 71 N N -0.576 118.055 118.700 -0.115 0.000 2.370 71 N HA 0.181 4.921 4.740 -0.000 0.000 0.198 71 N C 1.052 176.517 175.510 -0.074 0.000 1.156 71 N CA 0.804 53.790 53.050 -0.107 0.000 0.839 71 N CB -0.221 38.174 38.487 -0.154 0.000 0.989 71 N HN 0.204 nan 8.380 nan 0.000 0.468 72 G N 0.553 109.287 108.800 -0.110 0.000 2.575 72 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.267 72 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.267 72 G C -0.311 174.488 174.900 -0.168 0.000 1.264 72 G CA -0.136 44.888 45.100 -0.127 0.000 0.935 72 G HN 0.361 nan 8.290 nan 0.000 0.568 73 L N 1.352 122.469 121.223 -0.177 0.000 2.638 73 L HA 0.498 4.838 4.340 -0.000 0.000 0.273 73 L C 0.552 177.349 176.870 -0.121 0.000 1.147 73 L CA 0.220 54.912 54.840 -0.247 0.000 0.941 73 L CB -0.383 41.451 42.059 -0.374 0.000 1.251 73 L HN 0.733 nan 8.230 nan 0.000 0.479 74 H N 5.725 124.654 119.070 -0.236 0.000 2.489 74 H HA 0.568 5.124 4.556 -0.000 0.000 0.322 74 H C -0.585 174.674 175.328 -0.116 0.000 1.091 74 H CA -0.463 55.496 56.048 -0.148 0.000 1.291 74 H CB 0.765 30.446 29.762 -0.136 0.000 1.436 74 H HN 0.525 nan 8.280 nan 0.000 0.480 75 M N 3.880 123.130 119.600 -0.583 0.000 2.456 75 M HA 0.383 4.863 4.480 -0.000 0.000 0.324 75 M C 0.070 176.153 176.300 -0.362 0.000 1.124 75 M CA -0.805 54.298 55.300 -0.328 0.000 0.959 75 M CB 1.990 34.496 32.600 -0.156 0.000 1.692 75 M HN 0.580 nan 8.290 nan 0.000 0.444 76 R N 1.433 121.841 120.500 -0.154 0.000 2.523 76 R HA 0.032 4.372 4.340 -0.000 0.000 0.281 76 R C -0.264 176.036 176.300 -0.000 0.000 0.969 76 R CA 0.485 56.566 56.100 -0.033 0.000 1.093 76 R CB 0.095 30.421 30.300 0.043 0.000 0.917 76 R HN 0.579 nan 8.270 nan 0.000 0.408 77 E N 2.228 122.469 120.200 0.069 0.000 2.248 77 E HA 0.045 4.395 4.350 -0.000 0.000 0.272 77 E C -0.087 176.627 176.600 0.189 0.000 1.008 77 E CA -0.762 55.696 56.400 0.095 0.000 0.856 77 E CB 1.051 30.820 29.700 0.115 0.000 1.120 77 E HN 0.339 nan 8.360 nan 0.000 0.397 78 Q N 0.118 119.977 119.800 0.098 0.000 2.481 78 Q HA -0.180 4.159 4.340 -0.000 0.000 0.272 78 Q C 0.831 176.656 176.000 -0.292 0.000 1.157 78 Q CA 1.374 57.197 55.803 0.035 0.000 0.935 78 Q CB -2.658 26.198 28.738 0.198 0.000 1.338 78 Q HN 0.894 nan 8.270 nan 0.000 0.494 79 T N -3.234 111.200 114.554 -0.200 0.000 3.085 79 T HA 0.347 4.697 4.350 -0.000 0.000 0.263 79 T C 1.102 175.684 174.700 -0.197 0.000 1.127 79 T CA 0.378 62.304 62.100 -0.291 0.000 1.103 79 T CB 0.551 69.418 68.868 -0.002 0.000 0.921 79 T HN 0.351 nan 8.240 nan 0.000 0.510 80 I N 0.883 121.376 120.570 -0.129 0.000 2.802 80 I HA 0.265 4.435 4.170 -0.000 0.000 0.298 80 I C -1.153 174.938 176.117 -0.043 0.000 1.176 80 I CA -1.116 60.150 61.300 -0.057 0.000 1.025 80 I CB 2.538 40.530 38.000 -0.014 0.000 1.243 80 I HN 0.023 nan 8.210 nan 0.000 0.424 81 D N 3.301 123.687 120.400 -0.024 0.000 2.401 81 D HA -0.014 4.626 4.640 -0.000 0.000 0.254 81 D C 1.038 177.337 176.300 -0.002 0.000 1.192 81 D CA 0.669 54.663 54.000 -0.009 0.000 0.885 81 D CB 1.383 42.181 40.800 -0.004 0.000 1.147 81 D HN 0.530 nan 8.370 nan 0.000 0.478 82 S N 3.691 119.393 115.700 0.004 0.000 2.419 82 S HA -0.154 4.316 4.470 -0.000 0.000 0.235 82 S C 1.389 175.993 174.600 0.007 0.000 1.019 82 S CA 1.107 59.311 58.200 0.008 0.000 0.982 82 S CB 0.082 63.289 63.200 0.012 0.000 0.789 82 S HN 0.528 nan 8.310 nan 0.000 0.490 83 N N 0.360 119.063 118.700 0.005 0.000 2.335 83 N HA -0.023 4.717 4.740 -0.000 0.000 0.197 83 N C 2.114 177.625 175.510 0.002 0.000 1.045 83 N CA 1.812 54.864 53.050 0.004 0.000 0.928 83 N CB -1.319 37.170 38.487 0.005 0.000 1.118 83 N HN 0.601 nan 8.380 nan 0.000 0.471 84 T N -1.419 113.135 114.554 0.000 0.000 2.897 84 T HA -0.009 4.341 4.350 -0.000 0.000 0.271 84 T C 1.529 176.227 174.700 -0.003 0.000 1.084 84 T CA 1.711 63.809 62.100 -0.002 0.000 1.123 84 T CB -0.522 68.344 68.868 -0.004 0.000 0.865 84 T HN 0.496 nan 8.240 nan 0.000 0.496 85 G N 1.444 110.244 108.800 -0.000 0.000 2.184 85 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.264 85 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.264 85 G C -0.016 174.887 174.900 0.005 0.000 0.975 85 G CA 0.438 45.540 45.100 0.003 0.000 0.642 85 G HN 1.116 nan 8.290 nan 0.000 0.536 86 Q N -0.096 119.703 119.800 -0.001 0.000 2.368 86 Q HA 0.655 4.995 4.340 -0.000 0.000 0.237 86 Q C 0.315 176.319 176.000 0.005 0.000 0.987 86 Q CA -0.818 54.984 55.803 -0.002 0.000 0.896 86 Q CB 1.165 29.894 28.738 -0.015 0.000 1.241 86 Q HN 0.372 nan 8.270 nan 0.000 0.485 87 I N 2.087 122.671 120.570 0.023 0.000 2.556 87 I HA -0.069 4.100 4.170 -0.000 0.000 0.284 87 I C 0.447 176.584 176.117 0.033 0.000 1.114 87 I CA -0.154 61.180 61.300 0.056 0.000 1.418 87 I CB 0.820 38.908 38.000 0.147 0.000 1.394 87 I HN 0.478 nan 8.210 nan 0.000 0.552 88 Q N 7.229 127.029 119.800 -0.000 0.000 2.388 88 Q HA 0.178 4.518 4.340 -0.000 0.000 0.246 88 Q C -0.143 175.932 176.000 0.125 0.000 1.246 88 Q CA 0.386 56.188 55.803 -0.001 0.000 0.895 88 Q CB 0.067 28.677 28.738 -0.213 0.000 1.510 88 Q HN 0.555 nan 8.270 nan 0.000 0.503 89 I N 3.876 124.453 120.570 0.012 0.000 2.213 89 I HA -0.032 4.138 4.170 -0.000 0.000 0.295 89 I C 0.129 176.212 176.117 -0.057 0.000 1.172 89 I CA -0.168 61.019 61.300 -0.188 0.000 1.443 89 I CB -0.327 37.429 38.000 -0.407 0.000 1.491 89 I HN 0.403 nan 8.210 nan 0.000 0.652 90 D N 1.613 122.148 120.400 0.224 0.000 2.727 90 D HA 0.237 4.876 4.640 -0.000 0.000 0.264 90 D C 0.474 176.959 176.300 0.308 0.000 1.101 90 D CA -0.726 53.399 54.000 0.209 0.000 1.122 90 D CB 0.409 41.313 40.800 0.173 0.000 1.390 90 D HN -0.145 nan 8.370 nan 0.000 0.606 91 N N -0.558 118.198 118.700 0.093 0.000 2.216 91 N HA -0.061 4.679 4.740 -0.000 0.000 0.183 91 N C 1.133 176.673 175.510 0.050 0.000 1.017 91 N CA 0.854 53.877 53.050 -0.046 0.000 0.861 91 N CB -0.186 37.947 38.487 -0.590 0.000 0.986 91 N HN 0.436 nan 8.380 nan 0.000 0.428 92 E N -0.087 120.109 120.200 -0.006 0.000 2.118 92 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 92 E C 0.724 177.174 176.600 -0.250 0.000 0.992 92 E CA 1.287 57.598 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 -1.252 117.929 119.070 0.185 0.000 2.520 93 H HA 0.262 4.818 4.556 -0.000 0.000 0.284 93 H C 0.073 175.495 175.328 0.157 0.000 1.037 93 H CA -0.324 55.841 56.048 0.196 0.000 1.168 93 H CB 0.248 30.148 29.762 0.231 0.000 1.497 93 H HN -0.140 nan 8.280 nan 0.000 0.547 94 R N 1.498 122.107 120.500 0.181 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 55.906 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 5.184 126.235 121.223 -0.286 0.000 2.333 95 L HA 0.603 4.943 4.340 -0.000 0.000 0.263 95 L C -0.937 175.836 176.870 -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 44.081 42.059 -0.015 0.000 1.352 95 L HN 0.521 nan 8.230 nan 0.000 0.421 96 L N 1.307 122.464 121.223 -0.110 0.000 2.393 96 L HA 0.698 5.038 4.340 -0.000 0.000 0.260 96 L C -0.787 175.999 176.870 -0.140 0.000 1.002 96 L CA -0.672 54.069 54.840 -0.164 0.000 0.818 96 L CB 2.458 44.364 42.059 -0.254 0.000 1.369 96 L HN 0.517 nan 8.230 nan 0.000 0.412 97 R N 0.846 121.251 120.500 -0.159 0.000 2.515 97 R HA 0.386 4.726 4.340 -0.000 0.000 0.291 97 R C -2.132 174.165 176.300 -0.005 0.000 1.046 97 R CA -0.439 55.589 56.100 -0.120 0.000 0.914 97 R CB 1.216 31.296 30.300 -0.367 0.000 1.191 97 R HN 0.544 nan 8.270 nan 0.000 0.435 98 W N 4.024 125.416 121.300 0.155 0.000 2.335 98 W HA 0.319 4.979 4.660 -0.000 0.000 0.306 98 W C 0.069 176.734 176.519 0.244 0.000 1.216 98 W CA 0.095 57.577 57.345 0.229 0.000 1.237 98 W CB 1.004 30.593 29.460 0.215 0.000 1.243 98 W HN 0.347 nan 8.180 nan 0.000 0.493 99 D N 1.608 122.353 120.400 0.575 0.000 2.756 99 D HA 0.289 4.929 4.640 -0.000 0.000 0.226 99 D C 0.449 177.097 176.300 0.579 0.000 1.186 99 D CA -0.633 53.669 54.000 0.502 0.000 0.845 99 D CB 1.861 42.940 40.800 0.465 0.000 1.610 99 D HN 0.370 nan 8.370 nan 0.000 0.465 100 R N 1.243 122.033 120.500 0.482 0.000 2.334 100 R HA 0.197 4.537 4.340 -0.000 0.000 0.216 100 R C 0.343 176.920 176.300 0.460 0.000 0.905 100 R CA -0.086 56.306 56.100 0.487 0.000 1.064 100 R CB 0.737 31.277 30.300 0.400 0.000 1.046 100 R HN 0.059 nan 8.270 nan 0.000 0.508 101 R N 2.043 122.753 120.500 0.349 0.000 2.357 101 R HA 0.224 4.564 4.340 -0.000 0.000 0.296 101 R C -2.309 173.859 176.300 -0.221 0.000 1.052 101 R CA -1.868 54.269 56.100 0.063 0.000 0.988 101 R CB 0.637 30.942 30.300 0.009 0.000 1.025 101 R HN -0.065 nan 8.270 nan 0.000 0.469 102 P HA 0.092 nan 4.420 nan 0.000 0.274 102 P C -2.131 174.665 177.300 -0.840 0.000 1.246 102 P CA -1.611 60.967 63.100 -0.869 0.000 0.795 102 P CB 0.519 31.990 31.700 -0.383 0.000 1.006 103 P HA -0.190 nan 4.420 nan 0.000 0.218 103 P C 1.074 177.747 177.300 -1.044 0.000 1.148 103 P CA 1.451 63.693 63.100 -1.430 0.000 0.822 103 P CB -0.250 30.207 31.700 -2.071 0.000 0.784 104 N N -0.266 118.152 118.700 -0.470 0.000 2.258 104 N HA -0.163 4.577 4.740 -0.000 0.000 0.187 104 N C 1.532 177.004 175.510 -0.062 0.000 1.012 104 N CA 1.369 54.469 53.050 0.084 0.000 0.870 104 N CB -0.706 37.839 38.487 0.096 0.000 0.977 104 N HN 0.228 nan 8.380 nan 0.000 0.434 105 D N -0.326 119.909 120.400 -0.275 0.000 2.355 105 D HA 0.029 4.669 4.640 -0.000 0.000 0.233 105 D C 1.910 177.990 176.300 -0.367 0.000 0.997 105 D CA 0.232 54.082 54.000 -0.249 0.000 0.920 105 D CB -0.007 40.642 40.800 -0.251 0.000 1.063 105 D HN -0.112 nan 8.370 nan 0.000 0.465 106 I N 1.042 121.281 120.570 -0.552 0.000 2.127 106 I HA -0.228 3.941 4.170 -0.000 0.000 0.241 106 I C 2.301 178.070 176.117 -0.580 0.000 1.075 106 I CA 0.952 61.811 61.300 -0.734 0.000 1.334 106 I CB -1.466 35.867 38.000 -1.110 0.000 1.040 106 I HN 0.062 nan 8.210 nan 0.000 0.405 107 F N 0.209 119.626 119.950 -0.889 0.000 2.451 107 F HA -0.126 4.401 4.527 -0.000 0.000 0.299 107 F C 2.194 177.537 175.800 -0.762 0.000 1.101 107 F CA 0.546 57.927 58.000 -1.033 0.000 1.436 107 F CB -0.943 36.907 39.000 -1.917 0.000 1.074 107 F HN 0.078 nan 8.300 nan 0.000 0.553 108 L N 0.247 121.260 121.223 -0.349 0.000 2.185 108 L HA 0.076 4.416 4.340 -0.000 0.000 0.198 108 L C 1.817 178.644 176.870 -0.071 0.000 1.079 108 L CA 1.731 56.558 54.840 -0.022 0.000 0.780 108 L CB -0.876 41.252 42.059 0.115 0.000 0.955 108 L HN -0.103 nan 8.230 nan 0.000 0.462 109 N N 0.058 118.672 118.700 -0.142 0.000 2.392 109 N HA 0.183 4.923 4.740 -0.000 0.000 0.177 109 N C 1.024 176.424 175.510 -0.183 0.000 1.066 109 N CA 0.867 53.839 53.050 -0.131 0.000 0.895 109 N CB 0.391 38.809 38.487 -0.115 0.000 0.988 109 N HN 0.476 nan 8.380 nan 0.000 0.457 110 G N 1.264 109.875 108.800 -0.315 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 -1.049 173.536 174.900 -0.525 0.000 1.338 110 G CA -0.604 44.246 45.100 -0.418 0.000 0.883 110 G HN 0.141 nan 8.290 nan 0.000 0.570 111 F N 0.642 120.509 119.950 -0.138 0.000 2.334 111 F HA 0.630 5.157 4.527 -0.000 0.000 0.367 111 F C 0.945 176.692 175.800 -0.087 0.000 1.115 111 F CA -0.615 57.304 58.000 -0.135 0.000 1.116 111 F CB 1.026 39.938 39.000 -0.146 0.000 1.230 111 F HN 0.367 nan 8.300 nan 0.000 0.484 112 I N 5.629 126.249 120.570 0.085 0.000 2.336 112 I HA 0.340 4.510 4.170 -0.000 0.000 0.292 112 I C -2.065 174.077 176.117 0.042 0.000 0.991 112 I CA -2.156 59.166 61.300 0.035 0.000 1.227 112 I CB 1.180 39.180 38.000 -0.001 0.000 1.366 112 I HN 0.322 nan 8.210 nan 0.000 0.466 113 P HA 0.081 nan 4.420 nan 0.000 0.270 113 P C 0.285 177.581 177.300 -0.006 0.000 1.221 113 P CA -0.168 62.922 63.100 -0.017 0.000 0.788 113 P CB 0.541 32.190 31.700 -0.086 0.000 0.904 114 R N -0.063 120.438 120.500 0.002 0.000 2.237 114 R HA 0.041 4.381 4.340 -0.000 0.000 0.219 114 R C 0.009 176.306 176.300 -0.005 0.000 1.080 114 R CA 0.618 56.728 56.100 0.017 0.000 0.995 114 R CB -0.130 30.192 30.300 0.038 0.000 0.875 114 R HN 0.275 nan 8.270 nan 0.000 0.462 115 V N 0.320 120.212 119.914 -0.037 0.000 2.495 115 V HA 0.232 4.352 4.120 -0.000 0.000 0.298 115 V C 0.267 176.326 176.094 -0.057 0.000 1.031 115 V CA -0.552 61.720 62.300 -0.046 0.000 0.871 115 V CB 1.995 33.778 31.823 -0.067 0.000 0.988 115 V HN 0.032 nan 8.190 nan 0.000 0.432 116 T N 2.190 116.720 114.554 -0.041 0.000 2.855 116 T HA 0.277 4.627 4.350 -0.000 0.000 0.275 116 T C 1.007 175.681 174.700 -0.043 0.000 1.022 116 T CA -0.508 61.568 62.100 -0.041 0.000 0.977 116 T CB 0.689 69.541 68.868 -0.026 0.000 1.559 116 T HN 0.651 nan 8.240 nan 0.000 0.600 117 N N 0.267 118.946 118.700 -0.036 0.000 2.368 117 N HA -0.011 4.729 4.740 -0.000 0.000 0.176 117 N C 1.863 177.360 175.510 -0.022 0.000 1.021 117 N CA 0.428 53.459 53.050 -0.031 0.000 0.888 117 N CB -0.147 38.323 38.487 -0.028 0.000 0.995 117 N HN 0.319 nan 8.380 nan 0.000 0.437 118 Q N 1.298 121.088 119.800 -0.018 0.000 2.077 118 Q HA -0.023 4.317 4.340 -0.000 0.000 0.206 118 Q C 0.599 176.592 176.000 -0.012 0.000 0.989 118 Q CA 1.200 56.995 55.803 -0.013 0.000 0.853 118 Q CB -0.388 28.344 28.738 -0.010 0.000 0.907 118 Q HN 0.452 nan 8.270 nan 0.000 0.418 119 N N 0.131 118.823 118.700 -0.014 0.000 2.279 119 N HA 0.075 4.814 4.740 -0.000 0.000 0.226 119 N C -0.109 175.391 175.510 -0.017 0.000 1.126 119 N CA -0.136 52.907 53.050 -0.012 0.000 0.846 119 N CB 0.515 38.997 38.487 -0.009 0.000 1.050 119 N HN 0.116 nan 8.380 nan 0.000 0.502 120 L N 1.029 122.238 121.223 -0.022 0.000 2.426 120 L HA 0.178 4.518 4.340 -0.000 0.000 0.271 120 L C 0.393 177.252 176.870 -0.018 0.000 1.169 120 L CA 0.299 55.123 54.840 -0.028 0.000 0.836 120 L CB 1.097 43.135 42.059 -0.034 0.000 1.112 120 L HN -0.102 nan 8.230 nan 0.000 0.465 121 S N 5.958 121.647 115.700 -0.018 0.000 2.389 121 S HA 0.472 4.942 4.470 -0.000 0.000 0.201 121 S C -1.894 172.700 174.600 -0.009 0.000 1.422 121 S CA -1.267 56.927 58.200 -0.009 0.000 1.216 121 S CB 0.594 63.791 63.200 -0.004 0.000 1.130 121 S HN 0.528 nan 8.310 nan 0.000 0.465 122 P HA -0.218 nan 4.420 nan 0.000 0.216 122 P C 1.661 178.967 177.300 0.010 0.000 1.151 122 P CA 1.525 64.623 63.100 -0.003 0.000 0.953 122 P CB -0.101 31.601 31.700 0.004 0.000 0.789 123 V N -0.773 119.146 119.914 0.007 0.000 2.439 123 V HA -0.266 3.854 4.120 -0.000 0.000 0.253 123 V C 2.109 178.207 176.094 0.006 0.000 1.074 123 V CA 2.382 64.683 62.300 0.003 0.000 1.076 123 V CB -1.241 30.574 31.823 -0.013 0.000 0.664 123 V HN 0.206 nan 8.190 nan 0.000 0.461 124 E N -0.967 119.243 120.200 0.018 0.000 2.280 124 E HA 0.014 4.364 4.350 -0.000 0.000 0.197 124 E C 1.716 178.378 176.600 0.104 0.000 0.913 124 E CA 0.430 56.859 56.400 0.047 0.000 0.995 124 E CB -0.408 29.307 29.700 0.024 0.000 0.991 124 E HN 0.408 nan 8.360 nan 0.000 0.484 125 D N 0.611 121.038 120.400 0.045 0.000 2.417 125 D HA -0.120 4.520 4.640 -0.000 0.000 0.225 125 D C 1.011 177.281 176.300 -0.051 0.000 0.983 125 D CA 1.573 55.574 54.000 0.002 0.000 0.949 125 D CB -0.326 40.446 40.800 -0.046 0.000 0.879 125 D HN 0.342 nan 8.370 nan 0.000 0.520 126 T N -3.975 110.611 114.554 0.053 0.000 3.200 126 T HA -0.005 4.345 4.350 -0.000 0.000 0.284 126 T C 0.316 175.254 174.700 0.397 0.000 1.009 126 T CA -0.559 61.596 62.100 0.092 0.000 0.907 126 T CB -0.444 68.454 68.868 0.049 0.000 1.120 126 T HN 0.219 nan 8.240 nan 0.000 0.534 127 H N 1.754 120.974 119.070 0.250 0.000 3.067 127 H HA 0.251 4.807 4.556 -0.000 0.000 0.265 127 H C 0.989 176.469 175.328 0.253 0.000 1.234 127 H CA -0.735 55.434 56.048 0.202 0.000 1.452 127 H CB 0.696 30.533 29.762 0.124 0.000 1.527 127 H HN 0.136 nan 8.280 nan 0.000 0.486 128 L N 5.143 126.380 121.223 0.024 0.000 1.961 128 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 128 L C 2.005 178.695 176.870 -0.300 0.000 1.072 128 L CA 1.572 56.228 54.840 -0.305 0.000 0.749 128 L CB -0.709 41.151 42.059 -0.332 0.000 0.889 128 L HN 0.672 nan 8.230 nan 0.000 0.432 129 L N -0.060 120.914 121.223 -0.415 0.000 2.051 129 L HA -0.307 4.033 4.340 -0.000 0.000 0.214 129 L C 2.514 179.159 176.870 -0.376 0.000 1.076 129 L CA 1.991 56.571 54.840 -0.432 0.000 0.758 129 L CB -0.850 40.986 42.059 -0.372 0.000 0.890 129 L HN 0.511 nan 8.230 nan 0.000 0.433 130 N N -0.997 117.395 118.700 -0.514 0.000 2.244 130 N HA -0.249 4.491 4.740 -0.000 0.000 0.183 130 N C 2.009 177.504 175.510 -0.025 0.000 1.016 130 N CA 1.176 54.155 53.050 -0.117 0.000 0.866 130 N CB 0.070 38.704 38.487 0.246 0.000 0.980 130 N HN 0.375 nan 8.380 nan 0.000 0.430 131 Y N 1.644 121.867 120.300 -0.128 0.000 2.184 131 Y HA -0.022 4.528 4.550 -0.000 0.000 0.290 131 Y C 2.162 177.977 175.900 -0.142 0.000 1.129 131 Y CA 1.206 59.252 58.100 -0.090 0.000 1.144 131 Y CB -0.534 37.920 38.460 -0.011 0.000 0.995 131 Y HN -0.030 nan 8.280 nan 0.000 0.513 132 L N -0.026 121.006 121.223 -0.319 0.000 2.141 132 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 132 L C 2.728 179.503 176.870 -0.157 0.000 1.094 132 L CA 1.344 55.965 54.840 -0.365 0.000 0.763 132 L CB -0.465 41.382 42.059 -0.354 0.000 0.908 132 L HN 0.173 nan 8.230 nan 0.000 0.437 133 R N -0.545 119.879 120.500 -0.127 0.000 2.140 133 R HA -0.052 4.288 4.340 -0.000 0.000 0.213 133 R C 2.010 178.382 176.300 0.120 0.000 1.059 133 R CA 1.654 57.743 56.100 -0.018 0.000 1.000 133 R CB 0.247 30.510 30.300 -0.063 0.000 0.910 133 R HN 0.436 nan 8.270 nan 0.000 0.455 134 T N -4.321 110.216 114.554 -0.027 0.000 2.986 134 T HA 0.075 4.425 4.350 -0.000 0.000 0.264 134 T C 0.365 174.737 174.700 -0.545 0.000 0.964 134 T CA 0.222 62.261 62.100 -0.101 0.000 0.895 134 T CB 0.208 69.049 68.868 -0.045 0.000 1.163 134 T HN 0.214 nan 8.240 nan 0.000 0.517 135 N N 1.545 119.787 118.700 -0.764 0.000 2.776 135 N HA -0.172 4.568 4.740 -0.000 0.000 0.250 135 N C -0.090 175.223 175.510 -0.329 0.000 1.112 135 N CA 0.789 53.300 53.050 -0.898 0.000 0.733 135 N CB -1.742 35.773 38.487 -1.621 0.000 1.097 135 N HN 0.892 nan 8.380 nan 0.000 0.558 136 S N -1.022 114.601 115.700 -0.129 0.000 2.579 136 S HA 0.467 4.937 4.470 -0.000 0.000 0.275 136 S C -2.256 172.407 174.600 0.105 0.000 1.345 136 S CA -1.015 57.188 58.200 0.003 0.000 1.031 136 S CB 0.981 64.210 63.200 0.050 0.000 0.892 136 S HN 0.125 nan 8.310 nan 0.000 0.529 137 P HA 0.174 nan 4.420 nan 0.000 0.264 137 P C -0.173 177.177 177.300 0.082 0.000 1.183 137 P CA 0.147 63.294 63.100 0.077 0.000 0.763 137 P CB 0.632 32.356 31.700 0.039 0.000 0.807 138 S N 2.042 117.763 115.700 0.036 0.000 2.843 138 S HA 0.453 4.922 4.470 -0.000 0.000 0.301 138 S C 0.607 175.062 174.600 -0.242 0.000 1.206 138 S CA -0.695 57.456 58.200 -0.082 0.000 0.875 138 S CB 0.349 63.546 63.200 -0.005 0.000 1.248 138 S HN 0.342 nan 8.310 nan 0.000 0.555 139 I N -1.403 118.852 120.570 -0.524 0.000 3.883 139 I HA 0.495 4.664 4.170 -0.000 0.000 0.326 139 I C -0.855 174.911 176.117 -0.586 0.000 1.283 139 I CA -0.409 60.582 61.300 -0.514 0.000 1.161 139 I CB -0.320 37.342 38.000 -0.562 0.000 1.012 139 I HN 0.248 nan 8.210 nan 0.000 0.421 140 F N 1.444 121.180 119.950 -0.357 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 -0.328 0.000 1.096 140 F CA -0.890 56.843 58.000 -0.444 0.000 1.105 140 F CB 1.295 39.750 39.000 -0.908 0.000 1.189 140 F HN -0.325 nan 8.300 nan 0.000 0.515 141 V N 1.890 121.858 119.914 0.089 0.000 2.577 141 V HA 0.371 4.491 4.120 -0.000 0.000 0.303 141 V C -0.457 175.737 176.094 0.166 0.000 1.042 141 V CA -0.740 61.619 62.300 0.099 0.000 0.872 141 V CB 1.859 33.726 31.823 0.073 0.000 0.998 141 V HN 0.818 nan 8.190 nan 0.000 0.423 142 S N 3.067 118.848 115.700 0.136 0.000 2.585 142 S HA 0.832 5.302 4.470 -0.000 0.000 0.277 142 S C 0.126 174.725 174.600 -0.001 0.000 1.241 142 S CA -0.464 57.796 58.200 0.099 0.000 1.041 142 S CB 1.675 64.921 63.200 0.078 0.000 0.987 142 S HN 1.014 nan 8.310 nan 0.000 0.512 143 T N -1.095 113.474 114.554 0.025 0.000 2.843 143 T HA 0.686 5.036 4.350 -0.000 0.000 0.302 143 T C -0.761 173.921 174.700 -0.029 0.000 1.232 143 T CA -0.744 61.356 62.100 0.000 0.000 1.009 143 T CB 1.788 70.724 68.868 0.114 0.000 1.254 143 T HN 0.430 nan 8.240 nan 0.000 0.504 144 T N 0.434 114.977 114.554 -0.020 0.000 2.861 144 T HA 0.524 4.874 4.350 -0.000 0.000 0.287 144 T C -0.220 174.492 174.700 0.020 0.000 1.003 144 T CA -0.755 61.334 62.100 -0.018 0.000 0.977 144 T CB 0.994 69.878 68.868 0.027 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 0.024 0.000 2.698 145 R HA 0.412 4.752 4.340 -0.000 0.000 0.266 145 R C 0.334 176.652 176.300 0.031 0.000 1.026 145 R CA -0.180 55.941 56.100 0.035 0.000 1.102 145 R CB 0.317 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 51.575 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 0.646 120.972 120.500 -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 0.691 121.023 120.300 0.052 0.000 2.553 148 Y HA 0.209 4.759 4.550 -0.000 0.000 0.347 148 Y C 0.282 176.209 175.900 0.044 0.000 1.019 148 Y CA -1.285 56.845 58.100 0.051 0.000 1.032 148 Y CB 1.394 39.884 38.460 0.050 0.000 1.284 148 Y HN 0.660 nan 8.280 nan 0.000 0.466 149 N N 0.016 118.835 118.700 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 0.163 38.706 38.487 0.093 0.000 1.167 149 N HN 0.620 nan 8.380 nan 0.000 0.568 150 N N -0.959 117.789 118.700 0.080 0.000 2.551 150 N HA 0.040 4.780 4.740 -0.000 0.000 0.199 150 N C 0.451 175.995 175.510 0.056 0.000 1.277 150 N CA 0.363 53.450 53.050 0.062 0.000 0.870 150 N CB -0.145 38.370 38.487 0.047 0.000 1.028 150 N HN 0.518 nan 8.380 nan 0.000 0.452 151 L N -1.615 119.650 121.223 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 0.319 42.414 42.059 0.059 0.000 1.266 151 L HN 0.335 nan 8.230 nan 0.000 0.535 152 G N 1.160 110.008 108.800 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 0.021 175.016 174.900 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 0.853 122.209 121.223 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 -0.784 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 4.523 124.902 120.200 0.298 0.000 2.376 154 E HA 0.299 4.649 4.350 -0.000 0.000 0.266 154 E C -0.686 175.888 176.600 -0.043 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 0.270 120.769 120.570 -0.119 0.000 3.067 155 I HA 0.464 4.634 4.170 -0.000 0.000 0.312 155 I C -0.251 175.843 176.117 -0.039 0.000 1.073 155 I CA -1.213 60.067 61.300 -0.035 0.000 1.016 155 I CB 1.802 39.800 38.000 -0.005 0.000 1.227 155 I HN 0.271 nan 8.210 nan 0.000 0.456 156 T N 4.118 118.677 114.554 0.008 0.000 2.905 156 T HA 0.176 4.526 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 61.988 62.100 0.035 0.000 1.151 156 T CB -0.236 68.649 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 -0.744 176.698 177.300 0.238 0.000 1.292 157 P CA -1.223 61.975 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 1.426 122.781 121.300 0.093 0.000 2.347 158 W HA 0.142 4.801 4.660 -0.000 0.000 0.333 158 W C -0.849 175.704 176.519 0.055 0.000 1.383 158 W CA 1.354 58.723 57.345 0.040 0.000 1.283 158 W CB -0.084 29.393 29.460 0.028 0.000 1.253 158 W HN 0.168 nan 8.180 nan 0.000 0.563 159 T N 8.618 122.784 114.554 -0.647 0.000 2.861 159 T HA 0.318 4.668 4.350 -0.000 0.000 0.287 159 T C -2.511 171.355 174.700 -1.388 0.000 1.003 159 T CA -1.439 60.107 62.100 -0.923 0.000 0.977 159 T CB 1.671 70.168 68.868 -0.619 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 -0.675 0.000 1.200 160 P CA -0.010 62.517 63.100 -0.955 0.000 0.772 160 P CB 0.453 31.801 31.700 -0.588 0.000 0.855 161 H N 0.032 118.840 119.070 -0.435 0.000 2.462 161 H HA -0.080 4.476 4.556 -0.000 0.000 0.292 161 H C 1.692 176.890 175.328 -0.217 0.000 1.049 161 H CA 1.312 57.176 56.048 -0.307 0.000 1.334 161 H CB 0.080 29.712 29.762 -0.216 0.000 1.404 161 H HN 0.433 nan 8.280 nan 0.000 0.544 162 S N 0.397 116.066 115.700 -0.052 0.000 2.603 162 S HA 0.132 4.602 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 0.225 58.405 58.200 -0.032 0.000 0.920 162 S CB 0.125 63.351 63.200 0.045 0.000 0.773 162 S HN 0.442 nan 8.310 nan 0.000 0.529 163 A N 3.258 125.937 122.820 -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 -0.181 0.000 1.182 163 A CA 2.081 53.931 52.037 -0.311 0.000 0.649 163 A CB -1.147 17.488 19.000 -0.607 0.000 0.818 163 A HN 0.738 nan 8.150 nan 0.000 0.458 164 N N -0.035 118.586 118.700 -0.132 0.000 2.461 164 N HA 0.046 4.786 4.740 -0.000 0.000 0.188 164 N C -0.685 174.814 175.510 -0.018 0.000 1.134 164 N CA 0.237 53.250 53.050 -0.062 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 1.290 119.979 118.700 -0.019 0.000 2.417 165 N HA 0.284 5.024 4.740 -0.000 0.000 0.274 165 N C -0.622 174.896 175.510 0.014 0.000 0.987 165 N CA -0.748 52.302 53.050 0.001 0.000 0.912 165 N CB 0.875 39.359 38.487 -0.005 0.000 1.177 165 N HN 0.009 nan 8.380 nan 0.000 0.490 166 N N 0.427 119.135 118.700 0.014 0.000 2.615 166 N HA -0.265 4.475 4.740 -0.000 0.000 0.167 166 N C -0.669 174.831 175.510 -0.016 0.000 0.858 166 N CA 0.668 53.714 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 1.383 121.918 120.570 -0.058 0.000 2.312 167 I HA 0.430 4.600 4.170 -0.000 0.000 0.291 167 I C 0.426 176.559 176.117 0.027 0.000 1.031 167 I CA -0.023 61.226 61.300 -0.085 0.000 1.293 167 I CB 0.509 38.410 38.000 -0.165 0.000 1.403 167 I HN 0.327 nan 8.210 nan 0.000 0.484 168 I N 6.123 126.715 120.570 0.038 0.000 2.769 168 I HA 0.457 4.627 4.170 -0.000 0.000 0.298 168 I C -1.444 174.744 176.117 0.118 0.000 1.128 168 I CA -0.607 60.806 61.300 0.188 0.000 1.031 168 I CB 2.213 40.371 38.000 0.263 0.000 1.235 168 I HN 0.337 nan 8.210 nan 0.000 0.423 169 Y N 4.609 125.119 120.300 0.351 0.000 2.468 169 Y HA 0.536 5.086 4.550 -0.000 0.000 0.342 169 Y C -0.108 175.858 175.900 0.109 0.000 1.021 169 Y CA -0.673 57.524 58.100 0.162 0.000 1.079 169 Y CB 1.633 39.991 38.460 -0.170 0.000 1.226 169 Y HN 0.372 nan 8.280 nan 0.000 0.460 170 R N 3.029 123.547 120.500 0.030 0.000 2.396 170 R HA 0.338 4.677 4.340 -0.000 0.000 0.292 170 R C -1.717 174.372 176.300 -0.350 0.000 1.240 170 R CA -0.475 55.403 56.100 -0.370 0.000 1.270 170 R CB 0.012 30.024 30.300 -0.480 0.000 1.108 170 R HN 0.689 nan 8.270 nan 0.000 0.573 171 Y N 1.267 121.499 120.300 -0.114 0.000 2.346 171 Y HA 0.056 4.606 4.550 -0.000 0.000 0.330 171 Y C 0.673 176.504 175.900 -0.115 0.000 1.178 171 Y CA 0.115 58.206 58.100 -0.014 0.000 1.331 171 Y CB 0.806 39.395 38.460 0.216 0.000 1.253 171 Y HN 0.444 nan 8.280 nan 0.000 0.529 172 E N 3.805 124.043 120.200 0.063 0.000 2.151 172 E HA 0.549 4.899 4.350 -0.000 0.000 0.275 172 E C -1.567 175.016 176.600 -0.028 0.000 0.936 172 E CA -0.457 55.897 56.400 -0.077 0.000 0.777 172 E CB 0.677 30.318 29.700 -0.098 0.000 1.108 172 E HN 0.598 nan 8.360 nan 0.000 0.401 173 I N 4.004 124.476 120.570 -0.163 0.000 2.608 173 I HA 0.399 4.569 4.170 -0.000 0.000 0.295 173 I C -1.167 174.762 176.117 -0.314 0.000 1.049 173 I CA -0.725 60.536 61.300 -0.065 0.000 1.063 173 I CB 1.611 39.603 38.000 -0.012 0.000 1.248 173 I HN 0.486 nan 8.210 nan 0.000 0.424 174 F N 4.429 124.545 119.950 0.276 0.000 2.659 174 F HA 0.765 5.292 4.527 -0.000 0.000 0.342 174 F C 0.046 176.031 175.800 0.309 0.000 1.168 174 F CA -0.382 57.802 58.000 0.307 0.000 1.003 174 F CB 1.759 41.010 39.000 0.419 0.000 1.267 174 F HN 0.463 nan 8.300 nan 0.000 0.463 175 A N 3.996 126.956 122.820 0.233 0.000 2.566 175 A HA 0.956 5.276 4.320 -0.000 0.000 0.292 175 A C -3.050 174.517 177.584 -0.028 0.000 1.112 175 A CA -1.811 50.144 52.037 -0.137 0.000 0.707 175 A CB 2.188 20.822 19.000 -0.609 0.000 1.302 175 A HN 0.264 nan 8.150 nan 0.000 0.409 176 P HA 0.481 nan 4.420 nan 0.000 0.284 176 P C 0.737 178.091 177.300 0.090 0.000 1.253 176 P CA 1.430 64.518 63.100 -0.021 0.000 0.800 176 P CB 1.211 32.873 31.700 -0.063 0.000 0.961 177 G N 1.636 110.494 108.800 0.097 0.000 2.539 177 G HA2 0.256 4.215 3.960 -0.000 0.000 0.256 177 G HA3 0.256 4.215 3.960 -0.000 0.000 0.256 177 G C 0.024 174.904 174.900 -0.033 0.000 1.233 177 G CA 0.440 45.591 45.100 0.085 0.000 0.936 177 G HN 1.280 nan 8.290 nan 0.000 0.571 178 G N -2.129 106.533 108.800 -0.230 0.000 2.697 178 G HA2 0.366 4.325 3.960 -0.000 0.000 0.686 178 G HA3 0.366 4.325 3.960 -0.000 0.000 0.686 178 G C -0.504 174.174 174.900 -0.370 0.000 1.179 178 G CA 0.009 44.620 45.100 -0.815 0.000 0.765 178 G HN 1.573 nan 8.290 nan 0.000 0.649 179 I N 1.246 121.613 120.570 -0.338 0.000 2.395 179 I HA 0.236 4.406 4.170 -0.000 0.000 0.289 179 I C 0.228 176.244 176.117 -0.168 0.000 1.023 179 I CA -0.442 60.741 61.300 -0.194 0.000 1.350 179 I CB 1.493 39.405 38.000 -0.147 0.000 1.409 179 I HN 0.479 nan 8.210 nan 0.000 0.507 180 D N 7.279 127.609 120.400 -0.116 0.000 2.453 180 D HA 0.100 4.740 4.640 -0.000 0.000 0.223 180 D C 1.155 177.445 176.300 -0.017 0.000 1.183 180 D CA -0.171 53.802 54.000 -0.045 0.000 0.933 180 D CB 0.690 41.507 40.800 0.029 0.000 1.038 180 D HN 0.301 nan 8.370 nan 0.000 0.513 181 I N 3.542 124.114 120.570 0.004 0.000 2.163 181 I HA -0.279 3.891 4.170 -0.000 0.000 0.243 181 I C 2.098 178.292 176.117 0.128 0.000 1.085 181 I CA 0.975 62.343 61.300 0.114 0.000 1.347 181 I CB -1.218 36.832 38.000 0.082 0.000 1.044 181 I HN 0.453 nan 8.210 nan 0.000 0.408 182 N N 1.563 120.298 118.700 0.057 0.000 2.104 182 N HA -0.167 4.573 4.740 -0.000 0.000 0.190 182 N C 1.686 177.210 175.510 0.023 0.000 1.024 182 N CA 2.046 55.124 53.050 0.047 0.000 0.853 182 N CB -0.103 38.400 38.487 0.027 0.000 1.008 182 N HN 0.317 nan 8.380 nan 0.000 0.424 183 A N -1.165 121.661 122.820 0.011 0.000 2.072 183 A HA 0.133 4.453 4.320 -0.000 0.000 0.216 183 A C 2.159 179.676 177.584 -0.113 0.000 1.156 183 A CA 1.101 53.120 52.037 -0.031 0.000 0.701 183 A CB -0.256 18.786 19.000 0.070 0.000 0.816 183 A HN 0.363 nan 8.150 nan 0.000 0.458 184 S N -1.004 114.586 115.700 -0.183 0.000 2.439 184 S HA 0.320 4.790 4.470 -0.000 0.000 0.224 184 S C 0.160 174.311 174.600 -0.749 0.000 1.029 184 S CA 0.314 58.203 58.200 -0.519 0.000 0.946 184 S CB -0.141 62.612 63.200 -0.744 0.000 0.797 184 S HN 0.457 nan 8.310 nan 0.000 0.504 195 Q N 1.103 120.867 119.800 -0.059 0.000 2.135 195 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 195 Q C 0.142 176.127 176.000 -0.025 0.000 0.981 195 Q CA 1.438 57.229 55.803 -0.019 0.000 0.856 195 Q CB -0.106 28.638 28.738 0.011 0.000 0.902 195 Q HN 0.400 nan 8.270 nan 0.000 0.425 196 D N 1.117 121.496 120.400 -0.035 0.000 2.352 196 D HA 0.015 4.654 4.640 -0.000 0.000 0.232 196 D C -0.365 175.894 176.300 -0.067 0.000 1.055 196 D CA 0.277 54.264 54.000 -0.021 0.000 0.891 196 D CB -0.018 40.799 40.800 0.028 0.000 0.897 196 D HN 0.428 nan 8.370 nan 0.000 0.529 197 E N 0.458 120.589 120.200 -0.115 0.000 2.343 197 E HA 0.211 4.560 4.350 -0.000 0.000 0.269 197 E C -0.659 175.895 176.600 -0.076 0.000 1.047 197 E CA -0.456 55.865 56.400 -0.131 0.000 0.874 197 E CB 0.689 30.275 29.700 -0.189 0.000 1.033 197 E HN -0.139 nan 8.360 nan 0.000 0.409 198 I N 3.809 124.339 120.570 -0.066 0.000 2.439 198 I HA 0.177 4.347 4.170 -0.000 0.000 0.285 198 I C -0.476 175.550 176.117 -0.151 0.000 1.021 198 I CA -0.537 60.691 61.300 -0.121 0.000 1.091 198 I CB 1.279 39.234 38.000 -0.074 0.000 1.242 198 I HN 0.464 nan 8.210 nan 0.000 0.439 199 T N 6.524 120.944 114.554 -0.223 0.000 2.837 199 T HA 0.574 4.924 4.350 -0.000 0.000 0.285 199 T C -0.423 174.114 174.700 -0.272 0.000 0.984 199 T CA -0.180 61.848 62.100 -0.120 0.000 1.049 199 T CB 0.742 69.564 68.868 -0.077 0.000 0.947 199 T HN 0.113 nan 8.240 nan 0.000 0.472 200 F N 3.862 123.857 119.950 0.075 0.000 2.382 200 F HA 0.368 4.895 4.527 -0.000 0.000 0.361 200 F C -2.276 173.579 175.800 0.091 0.000 1.109 200 F CA -2.649 55.389 58.000 0.064 0.000 1.031 200 F CB 1.464 40.461 39.000 -0.005 0.000 1.234 200 F HN 0.289 nan 8.300 nan 0.000 0.445 201 P HA 0.222 nan 4.420 nan 0.000 0.271 201 P C 0.741 178.032 177.300 -0.014 0.000 1.226 201 P CA 0.589 63.752 63.100 0.105 0.000 0.765 201 P CB 0.988 32.822 31.700 0.223 0.000 0.835 202 G N 2.399 111.139 108.800 -0.101 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 0.583 175.465 174.900 -0.031 0.000 0.982 202 G CA 0.233 45.282 45.100 -0.086 0.000 0.641 202 G HN 0.981 nan 8.290 nan 0.000 0.527 203 G N -1.001 107.814 108.800 0.024 0.000 2.642 203 G HA2 0.119 4.079 3.960 -0.000 0.000 0.231 203 G HA3 0.119 4.079 3.960 -0.000 0.000 0.231 203 G C -0.297 174.606 174.900 0.004 0.000 1.338 203 G CA 0.120 45.250 45.100 0.050 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 0.487 4.657 4.170 -0.000 0.000 0.295 204 I C 0.562 176.716 176.117 0.063 0.000 1.114 204 I CA -0.866 60.396 61.300 -0.063 0.000 1.038 204 I CB 2.178 40.093 38.000 -0.142 0.000 1.238 204 I HN 0.573 nan 8.210 nan 0.000 0.420 205 R N 4.816 125.441 120.500 0.208 0.000 2.490 205 R HA 0.267 4.606 4.340 -0.000 0.000 0.278 205 R C -1.696 174.667 176.300 0.106 0.000 1.069 205 R CA -1.477 54.723 56.100 0.167 0.000 1.080 205 R CB 0.419 30.839 30.300 0.200 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 0.634 177.869 177.300 -0.109 0.000 1.150 206 P CA 1.433 64.462 63.100 -0.119 0.000 0.843 206 P CB -0.005 31.610 31.700 -0.141 0.000 0.787 207 E N -1.114 118.955 120.200 -0.218 0.000 2.396 207 E HA -0.172 4.178 4.350 -0.000 0.000 0.200 207 E C 0.740 177.081 176.600 -0.432 0.000 1.023 207 E CA 0.896 57.065 56.400 -0.385 0.000 0.857 207 E CB -1.000 28.341 29.700 -0.598 0.000 0.775 207 E HN 0.264 nan 8.360 nan 0.000 0.525 208 F N 0.820 120.806 119.950 0.060 0.000 2.695 208 F HA 0.343 4.869 4.527 -0.000 0.000 0.303 208 F C 0.687 176.714 175.800 0.379 0.000 1.091 208 F CA -0.335 57.786 58.000 0.202 0.000 1.300 208 F CB 0.474 39.510 39.000 0.059 0.000 1.071 208 F HN -0.110 nan 8.300 nan 0.000 0.578 209 I N 0.722 121.513 120.570 0.368 0.000 2.291 209 I HA 0.230 4.399 4.170 -0.000 0.000 0.290 209 I C 1.426 177.579 176.117 0.061 0.000 1.050 209 I CA -0.212 61.230 61.300 0.237 0.000 1.245 209 I CB 1.299 39.400 38.000 0.169 0.000 1.405 209 I HN 0.029 nan 8.210 nan 0.000 0.478 210 R N 4.124 124.509 120.500 -0.190 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 1.352 57.033 56.100 -0.698 0.000 0.960 210 R CB 0.341 29.984 30.300 -1.095 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 -0.021 0.000 2.727 211 S HA 0.456 4.926 4.470 -0.000 0.000 0.278 211 S C -0.840 173.921 174.600 0.268 0.000 1.186 211 S CA -0.676 57.642 58.200 0.196 0.000 0.836 211 S CB 2.091 65.360 63.200 0.114 0.000 1.186 211 S HN 0.047 nan 8.310 nan 0.000 0.499 212 T N 0.338 115.033 114.554 0.235 0.000 2.957 212 T HA 0.532 4.882 4.350 -0.000 0.000 0.336 212 T C -2.363 172.477 174.700 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 -0.061 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 -0.121 0.000 1.055 213 Y CA -1.627 56.395 58.100 -0.130 0.000 1.143 213 Y CB 1.231 39.520 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 0.027 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 -0.204 0.000 0.986 214 E CA -0.346 55.990 56.400 -0.107 0.000 0.796 214 E CB 0.456 30.274 29.700 0.197 0.000 1.085 214 E HN 0.515 nan 8.360 nan 0.000 0.398 215 Y N 2.462 122.743 120.300 -0.032 0.000 2.361 215 Y HA 0.301 4.851 4.550 -0.000 0.000 0.332 215 Y C -0.022 176.033 175.900 0.258 0.000 1.101 215 Y CA -0.471 57.691 58.100 0.103 0.000 1.137 215 Y CB 1.540 40.082 38.460 0.138 0.000 1.207 215 Y HN 0.497 nan 8.280 nan 0.000 0.463 216 H N 2.487 121.641 119.070 0.140 0.000 2.970 216 H HA 0.208 4.764 4.556 -0.000 0.000 0.315 216 H C -0.623 174.762 175.328 0.095 0.000 0.992 216 H CA -1.054 55.044 56.048 0.084 0.000 1.363 216 H CB 0.762 30.554 29.762 0.050 0.000 1.532 216 H HN 0.806 nan 8.280 nan 0.000 0.514 217 N N 2.186 120.980 118.700 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 0.753 53.864 53.050 0.101 0.000 0.707 217 N CB -0.700 37.835 38.487 0.081 0.000 0.937 217 N HN 1.099 nan 8.380 nan 0.000 0.545 218 G N -1.105 107.777 108.800 0.137 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 0.122 0.000 0.655 218 G HN 0.556 nan 8.290 nan 0.000 0.533 219 E N -0.296 120.089 120.200 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 1.432 31.198 29.700 0.109 0.000 1.133 219 E HN 0.336 nan 8.360 nan 0.000 0.409 220 I N 3.235 123.783 120.570 -0.038 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 0.305 61.367 61.300 -0.396 0.000 1.429 220 I CB 0.557 38.267 38.000 -0.483 0.000 1.371 220 I HN 0.483 nan 8.210 nan 0.000 0.569 221 V N 5.765 125.484 119.914 -0.326 0.000 3.359 221 V HA 0.223 4.343 4.120 -0.000 0.000 0.245 221 V C 0.543 176.466 176.094 -0.284 0.000 1.247 221 V CA 0.409 62.519 62.300 -0.316 0.000 1.145 221 V CB 0.368 31.867 31.823 -0.540 0.000 0.906 221 V HN 0.791 nan 8.190 nan 0.000 0.464 222 R N -0.622 119.709 120.500 -0.281 0.000 2.692 222 R HA 0.559 4.899 4.340 -0.000 0.000 0.269 222 R C -2.145 173.987 176.300 -0.281 0.000 1.030 222 R CA -0.609 55.301 56.100 -0.316 0.000 0.882 222 R CB 2.082 32.147 30.300 -0.392 0.000 1.250 222 R HN 0.131 nan 8.270 nan 0.000 0.465 223 I N 2.572 122.954 120.570 -0.315 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 -0.105 0.000 1.100 223 I CB 1.318 39.260 38.000 -0.098 0.000 1.238 223 I HN 0.491 nan 8.210 nan 0.000 0.445 224 W N 6.980 128.353 121.300 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 0.320 0.000 2.509 225 I HA 0.132 4.302 4.170 -0.000 0.000 0.293 225 I C -0.508 175.401 176.117 -0.347 0.000 1.020 225 I CA -1.050 60.174 61.300 -0.127 0.000 1.088 225 I CB 1.626 39.334 38.000 -0.488 0.000 1.267 225 I HN 0.373 nan 8.210 nan 0.000 0.430 226 N N 8.699 127.054 118.700 -0.576 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 -0.696 0.000 0.935 226 N CB 1.257 39.089 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 0.056 177.389 177.300 0.055 0.000 1.148 227 P CA 1.206 64.300 63.100 -0.008 0.000 0.822 227 P CB 0.342 32.147 31.700 0.175 0.000 0.784 228 N N -0.817 117.901 118.700 0.031 0.000 2.449 228 N HA -0.020 4.719 4.740 -0.000 0.000 0.191 228 N C 0.432 175.920 175.510 -0.037 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 0.027 0.000 0.980 228 N HN 0.167 nan 8.380 nan 0.000 0.458 229 F N 1.766 121.613 119.950 -0.171 0.000 2.607 229 F HA -0.074 4.453 4.527 -0.000 0.000 0.374 229 F C 1.754 177.467 175.800 -0.146 0.000 1.104 229 F CA -0.655 57.242 58.000 -0.172 0.000 1.296 229 F CB 0.579 39.497 39.000 -0.137 0.000 1.085 229 F HN -0.131 nan 8.300 nan 0.000 0.584 230 I N 3.400 123.329 120.570 -1.067 0.000 2.181 230 I HA -0.325 3.845 4.170 -0.000 0.000 0.247 230 I C 0.807 176.550 176.117 -0.625 0.000 1.081 230 I CA 1.757 62.543 61.300 -0.857 0.000 1.340 230 I CB -0.608 36.849 38.000 -0.906 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 0.769 39.161 38.487 -0.159 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 1.363 178.741 177.300 0.130 0.000 1.144 232 P CA 0.942 64.128 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 -0.324 115.424 115.700 0.080 0.000 2.419 233 S HA -0.166 4.303 4.470 -0.000 0.000 0.235 233 S C 1.836 176.480 174.600 0.074 0.000 1.019 233 S CA 2.054 60.292 58.200 0.063 0.000 0.982 233 S CB -1.751 61.468 63.200 0.032 0.000 0.789 233 S HN 0.371 nan 8.310 nan 0.000 0.490 234 T N -0.875 113.738 114.554 0.098 0.000 3.086 234 T HA 0.326 4.676 4.350 -0.000 0.000 0.250 234 T C 1.624 176.370 174.700 0.077 0.000 1.074 234 T CA -0.021 62.124 62.100 0.075 0.000 0.988 234 T CB -0.473 68.422 68.868 0.045 0.000 0.988 234 T HN 0.387 nan 8.240 nan 0.000 0.530 235 L N 1.034 122.330 121.223 0.122 0.000 2.263 235 L HA -0.111 4.228 4.340 -0.000 0.000 0.216 235 L C 2.668 179.613 176.870 0.125 0.000 1.111 235 L CA 1.207 56.114 54.840 0.113 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 0.495 119.262 118.700 0.111 0.000 2.106 236 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 236 N C 1.229 176.786 175.510 0.079 0.000 1.029 236 N CA 1.323 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 -0.096 120.341 120.400 0.062 0.000 2.403 237 D HA -0.060 4.580 4.640 -0.000 0.000 0.227 237 D C -0.083 176.266 176.300 0.082 0.000 0.995 237 D CA 0.169 54.206 54.000 0.061 0.000 0.928 237 D CB -0.253 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 2.585 122.551 119.914 0.086 0.000 2.416 238 V HA -0.060 4.060 4.120 -0.000 0.000 0.267 238 V C 1.051 177.224 176.094 0.132 0.000 1.007 238 V CA -0.110 62.258 62.300 0.112 0.000 1.102 238 V CB -0.571 31.316 31.823 0.107 0.000 1.035 238 V HN 0.178 nan 8.190 nan 0.000 0.473 239 S N 4.153 119.947 115.700 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 -0.226 108.635 108.800 0.103 0.000 2.347 240 G HA2 0.446 4.405 3.960 -0.000 0.000 0.303 240 G HA3 0.446 4.405 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 -0.021 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 0.331 177.580 177.300 -0.085 0.000 1.215 241 P CA -0.156 62.886 63.100 -0.097 0.000 0.780 241 P CB 0.693 32.312 31.700 -0.135 0.000 0.898 242 S N 1.284 116.953 115.700 -0.052 0.000 2.601 242 S HA 0.232 4.702 4.470 -0.000 0.000 0.271 242 S C 0.446 175.013 174.600 -0.054 0.000 1.305 242 S CA -0.700 57.474 58.200 -0.043 0.000 1.022 242 S CB 0.239 63.426 63.200 -0.023 0.000 0.940 242 S HN 0.559 nan 8.310 nan 0.000 0.525 243 N N -0.319 118.350 118.700 -0.052 0.000 2.818 243 N HA -0.135 4.605 4.740 -0.000 0.000 0.250 243 N C -1.124 174.339 175.510 -0.078 0.000 1.108 243 N CA 0.782 53.799 53.050 -0.055 0.000 0.745 243 N CB -1.220 37.242 38.487 -0.043 0.000 1.104 243 N HN 0.732 nan 8.380 nan 0.000 0.557 244 I N 1.145 121.654 120.570 -0.101 0.000 2.439 244 I HA 0.119 4.289 4.170 -0.000 0.000 0.283 244 I C 0.426 176.457 176.117 -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 39.630 38.000 -0.193 0.000 1.238 244 I HN 0.018 nan 8.210 nan 0.000 0.445 245 S N 4.514 120.126 115.700 -0.145 0.000 2.885 245 S HA -0.098 4.372 4.470 -0.000 0.000 0.334 245 S C 0.095 174.587 174.600 -0.180 0.000 1.224 245 S CA -0.163 57.948 58.200 -0.148 0.000 1.080 245 S CB 0.143 63.247 63.200 -0.161 0.000 0.801 245 S HN 0.669 nan 8.310 nan 0.000 0.510 246 K N 3.826 124.161 120.400 -0.109 0.000 2.265 246 K HA 0.334 4.654 4.320 -0.000 0.000 0.242 246 K C -0.591 176.003 176.600 -0.010 0.000 1.137 246 K CA -0.491 55.759 56.287 -0.063 0.000 1.082 246 K CB 0.057 32.565 32.500 0.014 0.000 1.731 246 K HN 0.617 nan 8.250 nan 0.000 0.392 247 V N 3.130 122.946 119.914 -0.164 0.000 2.924 247 V HA 0.144 4.263 4.120 -0.000 0.000 0.305 247 V C 0.098 176.323 176.094 0.218 0.000 1.073 247 V CA -0.236 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 2.396 122.435 119.950 0.147 0.000 2.388 248 F HA 0.371 4.898 4.527 -0.000 0.000 0.358 248 F C -0.009 176.098 175.800 0.510 0.000 1.122 248 F CA -1.094 57.088 58.000 0.304 0.000 1.056 248 F CB 0.936 40.070 39.000 0.223 0.000 1.155 248 F HN 0.636 nan 8.300 nan 0.000 0.461 249 W N 6.545 128.111 121.300 0.443 0.000 2.158 249 W HA 0.344 5.004 4.660 -0.000 0.000 0.339 249 W C -0.641 176.123 176.519 0.409 0.000 1.294 249 W CA 0.344 57.998 57.345 0.515 0.000 1.231 249 W CB 0.255 30.059 29.460 0.575 0.000 1.143 249 W HN 0.642 nan 8.180 nan 0.000 0.571 250 H N 1.658 120.331 119.070 -0.662 0.000 2.974 250 H HA 0.322 4.878 4.556 -0.000 0.000 0.366 250 H C -0.852 173.597 175.328 -1.465 0.000 1.155 250 H CA -1.332 54.206 56.048 -0.850 0.000 1.186 250 H CB 0.791 30.401 29.762 -0.253 0.000 1.799 250 H HN 0.552 nan 8.280 nan 0.000 0.541 251 E N 1.759 121.317 120.200 -1.070 0.000 2.565 251 E HA -0.175 4.175 4.350 -0.000 0.000 0.268 251 E C -0.024 176.462 176.600 -0.190 0.000 1.000 251 E CA 0.680 56.743 56.400 -0.562 0.000 0.964 251 E CB 0.147 29.760 29.700 -0.144 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 -0.524 175.013 175.510 0.045 0.000 1.133 252 N CA 0.975 54.056 53.050 0.051 0.000 0.732 252 N CB -1.252 37.268 38.487 0.055 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 -0.236 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 -0.004 0.000 1.007 253 H CA 1.558 57.415 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 3.133 118.987 115.700 0.257 0.000 2.383 254 S HA -0.161 4.309 4.470 -0.000 0.000 0.229 254 S C 0.970 175.799 174.600 0.382 0.000 1.030 254 S CA 1.616 59.984 58.200 0.280 0.000 1.002 254 S CB 0.005 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 0.343 120.916 120.200 0.622 0.000 2.499 255 E HA 0.293 4.643 4.350 -0.000 0.000 0.199 255 E C 1.018 177.856 176.600 0.396 0.000 1.016 255 E CA 0.139 56.813 56.400 0.458 0.000 0.933 255 E CB 0.463 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 1.097 109.980 108.800 0.138 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 0.616 175.417 174.900 -0.165 0.000 1.173 256 G CA -0.215 44.669 45.100 -0.359 0.000 0.835 256 G HN 0.086 nan 8.290 nan 0.000 0.534 257 N N 0.594 119.318 118.700 0.040 0.000 2.377 257 N HA 0.023 4.763 4.740 -0.000 0.000 0.259 257 N C -0.791 174.814 175.510 0.160 0.000 1.332 257 N CA -0.280 52.804 53.050 0.056 0.000 0.877 257 N CB 0.288 38.838 38.487 0.104 0.000 1.299 257 N HN 0.031 nan 8.380 nan 0.000 0.501 258 N N 2.065 120.903 118.700 0.230 0.000 2.420 258 N HA 0.211 4.951 4.740 -0.000 0.000 0.262 258 N C 0.113 175.787 175.510 0.273 0.000 1.144 258 N CA 0.297 53.520 53.050 0.289 0.000 0.952 258 N CB 0.903 39.602 38.487 0.354 0.000 1.081 258 N HN 0.430 nan 8.380 nan 0.000 0.480 259 M N -1.383 118.338 119.600 0.202 0.000 2.682 259 M HA 0.479 4.959 4.480 -0.000 0.000 0.272 259 M C -1.699 174.672 176.300 0.119 0.000 1.232 259 M CA -1.021 54.353 55.300 0.123 0.000 0.849 259 M CB 1.595 34.182 32.600 -0.022 0.000 1.695 259 M HN -0.115 nan 8.290 nan 0.000 0.481 260 D N 2.298 122.756 120.400 0.098 0.000 2.472 260 D HA 0.053 4.692 4.640 -0.000 0.000 0.237 260 D C 1.203 177.597 176.300 0.157 0.000 1.141 260 D CA 0.931 55.003 54.000 0.120 0.000 0.875 260 D CB 1.349 42.225 40.800 0.128 0.000 1.192 260 D HN 0.846 nan 8.370 nan 0.000 0.450 261 S N 2.725 118.551 115.700 0.211 0.000 2.389 261 S HA -0.327 4.143 4.470 -0.000 0.000 0.231 261 S C 1.436 176.168 174.600 0.220 0.000 1.052 261 S CA 1.312 59.681 58.200 0.281 0.000 1.053 261 S CB -0.267 63.030 63.200 0.161 0.000 0.886 261 S HN 0.496 nan 8.310 nan 0.000 0.456 262 K N 1.087 121.582 120.400 0.158 0.000 2.173 262 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 262 K C 2.108 178.760 176.600 0.087 0.000 1.046 262 K CA 1.246 57.632 56.287 0.166 0.000 0.929 262 K CB -0.822 31.814 32.500 0.226 0.000 0.720 262 K HN 0.625 nan 8.250 nan 0.000 0.453 263 G N -0.709 107.993 108.800 -0.163 0.000 3.026 263 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.208 263 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.208 263 G C 0.802 175.384 174.900 -0.531 0.000 1.169 263 G CA -0.044 44.669 45.100 -0.645 0.000 0.788 263 G HN 0.110 nan 8.290 nan 0.000 0.533 264 F N 0.363 120.256 119.950 -0.095 0.000 2.500 264 F HA 0.404 4.931 4.527 -0.000 0.000 0.285 264 F C 1.397 177.180 175.800 -0.029 0.000 1.088 264 F CA -0.917 57.050 58.000 -0.055 0.000 1.432 264 F CB 0.193 39.176 39.000 -0.028 0.000 1.131 264 F HN -0.094 nan 8.300 nan 0.000 0.582 265 I N 2.472 123.141 120.570 0.165 0.000 2.578 265 I HA -0.095 4.075 4.170 -0.000 0.000 0.286 265 I C 0.804 176.961 176.117 0.066 0.000 1.126 265 I CA 0.275 61.638 61.300 0.105 0.000 1.380 265 I CB 0.381 38.435 38.000 0.091 0.000 1.408 265 I HN 0.167 nan 8.210 nan 0.000 0.532 266 L N 4.471 125.730 121.223 0.059 0.000 2.307 266 L HA -0.040 4.300 4.340 -0.000 0.000 0.211 266 L C 1.688 178.578 176.870 0.035 0.000 1.099 266 L CA 0.537 55.399 54.840 0.035 0.000 0.816 266 L CB -0.376 41.705 42.059 0.035 0.000 0.952 266 L HN 0.549 nan 8.230 nan 0.000 0.455 267 D N 0.717 121.140 120.400 0.039 0.000 2.144 267 D HA -0.042 4.598 4.640 -0.000 0.000 0.199 267 D C 1.073 177.397 176.300 0.039 0.000 0.984 267 D CA 0.926 54.947 54.000 0.034 0.000 0.834 267 D CB -0.099 40.720 40.800 0.032 0.000 0.955 267 D HN 0.195 nan 8.370 nan 0.000 0.465 268 L N 1.004 122.256 121.223 0.049 0.000 2.466 268 L HA 0.175 4.515 4.340 -0.000 0.000 0.257 268 L C 0.464 177.379 176.870 0.074 0.000 1.189 268 L CA -0.385 54.490 54.840 0.059 0.000 0.813 268 L CB 0.448 42.548 42.059 0.069 0.000 1.118 268 L HN -0.207 nan 8.230 nan 0.000 0.471 269 D N -0.685 119.764 120.400 0.081 0.000 2.181 269 D HA 0.241 4.881 4.640 -0.000 0.000 0.248 269 D C -1.089 175.310 176.300 0.165 0.000 1.020 269 D CA -0.100 53.961 54.000 0.101 0.000 0.891 269 D CB 1.600 42.439 40.800 0.065 0.000 1.187 269 D HN 0.237 nan 8.370 nan 0.000 0.443 270 Y N 1.928 122.231 120.300 0.004 0.000 2.478 270 Y HA 0.161 4.710 4.550 -0.000 0.000 0.329 270 Y C -0.053 175.863 175.900 0.027 0.000 0.967 270 Y CA -0.985 57.118 58.100 0.006 0.000 1.255 270 Y CB 0.382 38.839 38.460 -0.006 0.000 1.103 270 Y HN 0.147 nan 8.280 nan 0.000 0.497 271 N N 4.223 122.821 118.700 -0.170 0.000 2.405 271 N HA 0.003 4.743 4.740 -0.000 0.000 0.260 271 N C 0.630 175.988 175.510 -0.253 0.000 1.152 271 N CA 0.181 53.166 53.050 -0.109 0.000 0.948 271 N CB 0.741 39.201 38.487 -0.045 0.000 1.111 271 N HN 0.810 nan 8.380 nan 0.000 0.485 272 Q N 1.609 121.363 119.800 -0.076 0.000 2.378 272 Q HA 0.094 4.434 4.340 -0.000 0.000 0.216 272 Q C -0.500 175.557 176.000 0.095 0.000 0.892 272 Q CA 0.398 56.214 55.803 0.021 0.000 0.931 272 Q CB 0.297 29.145 28.738 0.182 0.000 1.086 272 Q HN 0.383 nan 8.270 nan 0.000 0.528 273 D N 0.450 120.903 120.400 0.089 0.000 2.339 273 D HA 0.068 4.707 4.640 -0.000 0.000 0.217 273 D C 0.972 177.331 176.300 0.099 0.000 1.050 273 D CA -0.183 53.873 54.000 0.094 0.000 0.856 273 D CB -0.152 40.707 40.800 0.099 0.000 0.922 273 D HN 0.176 nan 8.370 nan 0.000 0.518 274 F N 1.906 121.849 119.950 -0.012 0.000 2.065 274 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 274 F C 1.535 177.408 175.800 0.122 0.000 1.112 274 F CA 1.503 59.518 58.000 0.024 0.000 1.212 274 F CB 0.264 39.243 39.000 -0.035 0.000 0.975 274 F HN -0.118 nan 8.300 nan 0.000 0.476 275 D N -0.256 120.332 120.400 0.313 0.000 2.363 275 D HA -0.057 4.582 4.640 -0.000 0.000 0.226 275 D C 1.681 178.168 176.300 0.312 0.000 1.020 275 D CA 0.504 54.660 54.000 0.260 0.000 0.892 275 D CB 0.166 41.143 40.800 0.295 0.000 0.900 275 D HN 0.348 nan 8.370 nan 0.000 0.531 276 M N -0.204 119.513 119.600 0.194 0.000 2.333 276 M HA 0.088 4.568 4.480 -0.000 0.000 0.257 276 M C 0.080 176.312 176.300 -0.113 0.000 1.078 276 M CA -0.353 54.970 55.300 0.039 0.000 1.005 276 M CB -0.156 32.452 32.600 0.012 0.000 1.444 276 M HN -0.158 nan 8.290 nan 0.000 0.496 277 F N 1.516 121.342 119.950 -0.206 0.000 2.472 277 F HA 0.412 4.939 4.527 -0.000 0.000 0.364 277 F C 1.412 177.113 175.800 -0.165 0.000 1.090 277 F CA -0.730 57.093 58.000 -0.295 0.000 1.188 277 F CB 0.584 39.353 39.000 -0.384 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 -0.357 0.000 1.906 278 A HA -0.244 4.076 4.320 -0.000 0.000 0.222 278 A C -0.596 176.848 177.584 -0.233 0.000 1.282 278 A CA 2.369 54.225 52.037 -0.301 0.000 0.675 278 A CB -2.346 16.436 19.000 -0.364 0.000 0.838 278 A HN 0.679 nan 8.150 nan 0.000 0.469 279 P HA -0.044 nan 4.420 nan 0.000 0.225 279 P C 0.303 177.407 177.300 -0.326 0.000 1.148 279 P CA 0.995 63.826 63.100 -0.448 0.000 0.779 279 P CB -0.179 31.160 31.700 -0.601 0.000 0.780 280 N N -0.497 117.979 118.700 -0.373 0.000 2.314 280 N HA 0.207 4.947 4.740 -0.000 0.000 0.200 280 N C 0.900 175.967 175.510 -0.740 0.000 1.135 280 N CA 0.406 53.229 53.050 -0.379 0.000 0.835 280 N CB 0.393 38.609 38.487 -0.452 0.000 0.989 280 N HN 0.156 nan 8.380 nan 0.000 0.478 281 G N -0.237 107.978 108.800 -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 -1.325 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 -1.764 117.511 120.200 -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 0.973 30.529 29.700 -0.239 0.000 1.393 282 E HN 0.424 nan 8.360 nan 0.000 0.443 283 I N 2.902 123.352 120.570 -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 -0.091 0.000 1.121 283 I CA -1.791 59.460 61.300 -0.082 0.000 1.267 283 I CB 0.628 38.651 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 -0.329 176.939 177.300 -0.054 0.000 1.153 284 P CA 1.580 64.622 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 -2.989 115.691 118.700 -0.033 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 -0.739 52.302 53.050 -0.016 0.000 0.872 285 N CB -0.522 37.956 38.487 -0.015 0.000 1.670 285 N HN -0.366 nan 8.380 nan 0.000 0.551 286 N N -1.085 117.618 118.700 0.006 0.000 2.282 286 N HA 0.249 4.988 4.740 -0.000 0.000 0.240 286 N C -1.060 174.461 175.510 0.018 0.000 1.182 286 N CA -0.328 52.731 53.050 0.014 0.000 0.874 286 N CB -0.320 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 0.672 119.382 118.700 0.016 0.000 2.415 287 N HA 0.148 4.888 4.740 -0.000 0.000 0.248 287 N C 0.622 176.149 175.510 0.029 0.000 1.271 287 N CA -0.023 53.039 53.050 0.022 0.000 0.913 287 N CB 1.203 39.701 38.487 0.019 0.000 1.129 287 N HN 0.088 nan 8.380 nan 0.000 0.444 288 L N 0.743 121.987 121.223 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 54.289 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