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_P DATA FIRST_RESID 37 DATA SEQUENCE DNTWIQAASX XXXXXXXXLL YQLISTRIPS FASPNGLHMR EQTIDSNTGQ DATA SEQUENCE IQIDNEHRLL RWDRRPPNDI FLNGFIPRVT NQNLSPVEDT HLLNYLRTNS DATA SEQUENCE PSIFVSTTRA RYNNLGLEIT PWTPHSANNN IIYRYEIFAP GGIDINASFS DATA SEQUENCE RNHNPFPNQD EITFPGGIRP EFIRSTYEYH NGEIVRIWIN PNFINPSTLN DATA SEQUENCE DVSGPSNISK VFWHENHSEG NNMDSKGFIL DLDYNQDFDM FAPNGEIPNN DATA SEQUENCE NLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 37 D HA 0.000 nan 4.640 nan 0.000 0.175 37 D C 0.000 176.401 176.300 0.168 0.000 2.045 37 D CA 0.000 54.041 54.000 0.069 0.000 0.868 37 D CB 0.000 40.835 40.800 0.059 0.000 0.688 38 N N -1.134 117.665 118.700 0.165 0.000 2.275 38 N HA 0.064 4.804 4.740 0.000 0.000 0.236 38 N C 0.044 175.575 175.510 0.035 0.000 1.154 38 N CA -0.229 52.939 53.050 0.197 0.000 0.866 38 N CB 0.268 38.799 38.487 0.073 0.000 1.093 38 N HN 0.371 nan 8.380 nan 0.000 0.515 39 T N 0.494 115.130 114.554 0.136 0.000 2.881 39 T HA -0.067 4.283 4.350 0.000 0.000 0.270 39 T C 1.441 176.177 174.700 0.060 0.000 1.068 39 T CA 1.104 63.244 62.100 0.067 0.000 1.131 39 T CB -0.288 68.630 68.868 0.084 0.000 0.871 39 T HN 0.586 nan 8.240 nan 0.000 0.479 40 W N 2.559 123.843 121.300 -0.026 0.000 2.465 40 W HA 0.094 4.754 4.660 0.000 0.000 0.268 40 W C 1.135 177.664 176.519 0.016 0.000 1.242 40 W CA 0.506 57.836 57.345 -0.025 0.000 1.248 40 W CB -0.946 28.485 29.460 -0.048 0.000 1.118 40 W HN 0.367 nan 8.180 nan 0.000 0.587 41 I N -1.136 118.914 120.570 -0.868 0.000 3.947 41 I HA 0.279 4.449 4.170 0.000 0.000 0.327 41 I C 1.697 177.594 176.117 -0.366 0.000 1.519 41 I CA -0.271 60.614 61.300 -0.692 0.000 1.122 41 I CB -0.305 37.044 38.000 -1.085 0.000 1.146 41 I HN -0.077 nan 8.210 nan 0.000 0.442 42 Q N 1.868 121.522 119.800 -0.244 0.000 2.515 42 Q HA 0.091 4.431 4.340 0.000 0.000 0.212 42 Q C 1.841 177.770 176.000 -0.120 0.000 0.970 42 Q CA 1.000 56.722 55.803 -0.135 0.000 0.941 42 Q CB 0.286 28.982 28.738 -0.070 0.000 0.998 42 Q HN 0.766 nan 8.270 nan 0.000 0.518 43 A N -0.531 122.175 122.820 -0.191 0.000 2.303 43 A HA 0.452 4.772 4.320 0.000 0.000 0.217 43 A C 0.920 178.431 177.584 -0.122 0.000 1.205 43 A CA 0.361 52.179 52.037 -0.365 0.000 0.875 43 A CB 0.103 18.733 19.000 -0.617 0.000 0.910 43 A HN 0.374 nan 8.150 nan 0.000 0.501 44 A N 0.157 122.930 122.820 -0.078 0.000 2.281 44 A HA 0.535 4.855 4.320 0.000 0.000 0.271 44 A C 0.918 178.498 177.584 -0.006 0.000 1.196 44 A CA 0.282 52.292 52.037 -0.046 0.000 0.807 44 A CB -0.215 18.731 19.000 -0.090 0.000 1.138 44 A HN 0.407 nan 8.150 nan 0.000 0.506 56 L N 0.349 121.693 121.223 0.200 0.000 2.013 56 L HA -0.208 4.132 4.340 0.000 0.000 0.212 56 L C 2.370 179.415 176.870 0.292 0.000 1.073 56 L CA 2.917 57.906 54.840 0.248 0.000 0.753 56 L CB -0.918 41.324 42.059 0.304 0.000 0.890 56 L HN 0.621 nan 8.230 nan 0.000 0.432 57 Y N -0.105 120.332 120.300 0.227 0.000 2.070 57 Y HA -0.320 4.230 4.550 0.000 0.000 0.280 57 Y C 2.623 178.470 175.900 -0.089 0.000 1.148 57 Y CA 2.218 60.232 58.100 -0.143 0.000 1.125 57 Y CB -0.476 37.657 38.460 -0.545 0.000 0.975 57 Y HN 0.301 nan 8.280 nan 0.000 0.492 58 Q N 0.012 119.702 119.800 -0.184 0.000 2.077 58 Q HA -0.210 4.130 4.340 0.000 0.000 0.206 58 Q C 2.374 178.256 176.000 -0.197 0.000 0.989 58 Q CA 1.712 57.380 55.803 -0.225 0.000 0.853 58 Q CB -1.206 27.501 28.738 -0.052 0.000 0.907 58 Q HN 0.548 nan 8.270 nan 0.000 0.418 59 L N 0.583 121.758 121.223 -0.080 0.000 2.021 59 L HA -0.194 4.146 4.340 0.000 0.000 0.215 59 L C 2.130 178.979 176.870 -0.036 0.000 1.074 59 L CA 1.650 56.472 54.840 -0.029 0.000 0.760 59 L CB -0.729 41.346 42.059 0.027 0.000 0.889 59 L HN 0.201 nan 8.230 nan 0.000 0.433 60 I N -1.254 119.276 120.570 -0.067 0.000 2.193 60 I HA -0.264 3.907 4.170 0.000 0.000 0.240 60 I C 2.468 178.498 176.117 -0.145 0.000 1.084 60 I CA 1.372 62.655 61.300 -0.027 0.000 1.365 60 I CB -0.430 37.622 38.000 0.087 0.000 1.064 60 I HN 0.401 nan 8.210 nan 0.000 0.410 61 S N -0.036 115.419 115.700 -0.408 0.000 2.387 61 S HA -0.143 4.327 4.470 0.000 0.000 0.226 61 S C 1.882 176.345 174.600 -0.228 0.000 1.026 61 S CA 1.266 59.227 58.200 -0.399 0.000 0.972 61 S CB -1.317 61.453 63.200 -0.718 0.000 0.814 61 S HN 0.550 nan 8.310 nan 0.000 0.477 62 T N -0.117 114.316 114.554 -0.201 0.000 3.427 62 T HA 0.205 4.555 4.350 0.000 0.000 0.256 62 T C 0.835 175.500 174.700 -0.058 0.000 1.172 62 T CA 0.016 62.046 62.100 -0.117 0.000 1.018 62 T CB -0.508 68.301 68.868 -0.098 0.000 0.981 62 T HN 0.457 nan 8.240 nan 0.000 0.555 63 R N -0.121 120.360 120.500 -0.031 0.000 2.563 63 R HA 0.394 4.734 4.340 0.000 0.000 0.443 63 R C -0.761 175.570 176.300 0.051 0.000 0.956 63 R CA -0.272 55.856 56.100 0.046 0.000 1.141 63 R CB 0.631 31.009 30.300 0.131 0.000 1.553 63 R HN 0.397 nan 8.270 nan 0.000 0.577 64 I N 3.273 123.824 120.570 -0.031 0.000 2.405 64 I HA 0.274 4.444 4.170 0.000 0.000 0.280 64 I C -2.140 173.893 176.117 -0.140 0.000 1.027 64 I CA -2.267 59.003 61.300 -0.049 0.000 1.161 64 I CB 1.696 39.662 38.000 -0.057 0.000 1.300 64 I HN -0.185 nan 8.210 nan 0.000 0.463 65 P HA 0.124 nan 4.420 nan 0.000 0.269 65 P C 0.521 177.581 177.300 -0.399 0.000 1.209 65 P CA -0.110 62.768 63.100 -0.371 0.000 0.776 65 P CB 0.891 32.106 31.700 -0.809 0.000 0.876 66 S N 0.563 116.124 115.700 -0.231 0.000 2.474 66 S HA -0.084 4.386 4.470 0.000 0.000 0.235 66 S C 1.297 175.800 174.600 -0.162 0.000 0.997 66 S CA 0.822 58.929 58.200 -0.155 0.000 0.949 66 S CB -0.901 62.267 63.200 -0.053 0.000 0.766 66 S HN 0.658 nan 8.310 nan 0.000 0.517 67 F N 0.633 120.516 119.950 -0.112 0.000 2.512 67 F HA 0.446 4.973 4.527 0.000 0.000 0.296 67 F C 1.896 177.388 175.800 -0.513 0.000 1.110 67 F CA 0.273 58.129 58.000 -0.239 0.000 1.446 67 F CB -0.727 38.215 39.000 -0.097 0.000 1.092 67 F HN 0.109 nan 8.300 nan 0.000 0.554 68 A N -0.369 122.010 122.820 -0.735 0.000 1.997 68 A HA 0.193 4.513 4.320 0.000 0.000 0.212 68 A C 1.334 178.880 177.584 -0.063 0.000 1.178 68 A CA 0.739 52.570 52.037 -0.343 0.000 0.698 68 A CB -0.622 18.164 19.000 -0.357 0.000 0.842 68 A HN 0.295 nan 8.150 nan 0.000 0.458 69 S N 0.347 115.949 115.700 -0.162 0.000 2.406 69 S HA 0.427 4.897 4.470 0.000 0.000 0.224 69 S C -1.749 172.757 174.600 -0.158 0.000 1.426 69 S CA -1.588 56.503 58.200 -0.181 0.000 1.179 69 S CB 0.927 63.922 63.200 -0.342 0.000 1.042 69 S HN 0.132 nan 8.310 nan 0.000 0.479 70 P HA -0.138 nan 4.420 nan 0.000 0.214 70 P C 0.814 178.090 177.300 -0.040 0.000 1.169 70 P CA 1.421 64.483 63.100 -0.064 0.000 0.908 70 P CB 0.080 31.761 31.700 -0.033 0.000 0.791 71 N N -0.799 117.893 118.700 -0.013 0.000 2.230 71 N HA 0.236 4.976 4.740 0.000 0.000 0.202 71 N C 0.408 175.986 175.510 0.113 0.000 1.119 71 N CA 0.613 53.704 53.050 0.069 0.000 0.851 71 N CB 0.387 38.936 38.487 0.103 0.000 0.990 71 N HN 0.243 nan 8.380 nan 0.000 0.497 72 G N 0.045 108.834 108.800 -0.019 0.000 2.603 72 G HA2 -0.160 3.800 3.960 0.000 0.000 0.686 72 G HA3 -0.160 3.800 3.960 0.000 0.000 0.686 72 G C -1.303 173.498 174.900 -0.165 0.000 1.286 72 G CA -0.583 44.435 45.100 -0.137 0.000 0.871 72 G HN 0.262 nan 8.290 nan 0.000 0.568 73 L N 1.926 123.004 121.223 -0.240 0.000 2.315 73 L HA 0.537 4.877 4.340 0.000 0.000 0.283 73 L C 0.450 177.170 176.870 -0.250 0.000 1.089 73 L CA -0.295 54.414 54.840 -0.217 0.000 0.833 73 L CB 0.130 42.101 42.059 -0.146 0.000 1.170 73 L HN 0.607 nan 8.230 nan 0.000 0.442 74 H N 6.183 125.158 119.070 -0.158 0.000 2.481 74 H HA 0.386 4.942 4.556 0.000 0.000 0.333 74 H C -0.523 174.747 175.328 -0.097 0.000 1.066 74 H CA -1.027 54.948 56.048 -0.122 0.000 1.209 74 H CB 1.616 31.312 29.762 -0.109 0.000 1.445 74 H HN 0.457 nan 8.280 nan 0.000 0.488 75 M N 2.029 121.624 119.600 -0.009 0.000 2.314 75 M HA 0.266 4.746 4.480 0.000 0.000 0.342 75 M C 0.801 177.124 176.300 0.039 0.000 1.171 75 M CA -0.512 54.792 55.300 0.007 0.000 1.098 75 M CB 0.756 33.354 32.600 -0.003 0.000 1.559 75 M HN 0.424 nan 8.290 nan 0.000 0.459 76 R N 1.188 121.711 120.500 0.039 0.000 2.697 76 R HA 0.078 4.418 4.340 0.000 0.000 0.265 76 R C -0.021 176.334 176.300 0.092 0.000 1.009 76 R CA 0.449 56.594 56.100 0.075 0.000 1.099 76 R CB 0.517 30.874 30.300 0.095 0.000 0.965 76 R HN 0.611 nan 8.270 nan 0.000 0.428 77 E N 0.794 121.067 120.200 0.122 0.000 2.334 77 E HA 0.119 4.469 4.350 0.000 0.000 0.256 77 E C -0.470 176.208 176.600 0.131 0.000 0.958 77 E CA -0.873 55.586 56.400 0.099 0.000 0.821 77 E CB 1.247 30.994 29.700 0.078 0.000 1.269 77 E HN 0.400 nan 8.360 nan 0.000 0.413 78 Q N -0.183 119.649 119.800 0.054 0.000 2.461 78 Q HA -0.272 4.068 4.340 0.000 0.000 0.273 78 Q C 0.953 176.752 176.000 -0.336 0.000 1.163 78 Q CA 0.868 56.657 55.803 -0.024 0.000 0.929 78 Q CB -1.576 27.241 28.738 0.133 0.000 1.334 78 Q HN 0.653 nan 8.270 nan 0.000 0.499 79 T N -0.587 113.853 114.554 -0.190 0.000 2.857 79 T HA 0.041 4.391 4.350 0.000 0.000 0.266 79 T C 0.917 175.525 174.700 -0.154 0.000 1.048 79 T CA 1.173 63.153 62.100 -0.201 0.000 1.139 79 T CB 0.129 68.998 68.868 0.001 0.000 0.874 79 T HN 0.493 nan 8.240 nan 0.000 0.455 80 I N -1.089 119.432 120.570 -0.082 0.000 2.689 80 I HA 0.470 4.640 4.170 0.000 0.000 0.299 80 I C -0.881 175.214 176.117 -0.035 0.000 1.059 80 I CA -1.107 60.173 61.300 -0.033 0.000 1.055 80 I CB 1.943 39.946 38.000 0.005 0.000 1.243 80 I HN -0.116 nan 8.210 nan 0.000 0.425 81 D N 4.646 125.033 120.400 -0.022 0.000 2.346 81 D HA -0.024 4.616 4.640 0.000 0.000 0.267 81 D C 1.438 177.735 176.300 -0.004 0.000 1.320 81 D CA 0.468 54.461 54.000 -0.012 0.000 0.951 81 D CB 1.196 41.993 40.800 -0.006 0.000 1.079 81 D HN 0.777 nan 8.370 nan 0.000 0.509 82 S N 4.458 120.157 115.700 -0.001 0.000 2.408 82 S HA -0.339 4.131 4.470 0.000 0.000 0.241 82 S C 1.412 176.014 174.600 0.003 0.000 1.080 82 S CA 1.215 59.417 58.200 0.003 0.000 1.109 82 S CB -0.292 62.911 63.200 0.006 0.000 0.966 82 S HN 0.551 nan 8.310 nan 0.000 0.449 83 N N 2.135 120.837 118.700 0.003 0.000 2.038 83 N HA -0.090 4.650 4.740 0.000 0.000 0.192 83 N C 2.359 177.870 175.510 0.001 0.000 1.080 83 N CA 2.309 55.360 53.050 0.002 0.000 0.867 83 N CB -1.744 36.744 38.487 0.002 0.000 1.055 83 N HN 0.780 nan 8.380 nan 0.000 0.430 84 T N -2.304 112.249 114.554 -0.001 0.000 2.570 84 T HA -0.085 4.265 4.350 0.000 0.000 0.266 84 T C 1.550 176.248 174.700 -0.002 0.000 1.071 84 T CA 2.831 64.929 62.100 -0.003 0.000 1.172 84 T CB -0.850 68.015 68.868 -0.006 0.000 0.864 84 T HN 0.610 nan 8.240 nan 0.000 0.421 85 G N 0.305 109.105 108.800 -0.000 0.000 2.205 85 G HA2 -0.132 3.828 3.960 0.000 0.000 0.180 85 G HA3 -0.132 3.828 3.960 0.000 0.000 0.180 85 G C -0.133 174.771 174.900 0.007 0.000 1.004 85 G CA 0.028 45.131 45.100 0.005 0.000 0.670 85 G HN 0.805 nan 8.290 nan 0.000 0.496 86 Q N 0.401 120.201 119.800 -0.001 0.000 2.394 86 Q HA 0.483 4.823 4.340 0.000 0.000 0.248 86 Q C 0.726 176.732 176.000 0.011 0.000 0.992 86 Q CA -0.574 55.227 55.803 -0.005 0.000 0.888 86 Q CB 1.077 29.804 28.738 -0.017 0.000 1.257 86 Q HN 0.271 nan 8.270 nan 0.000 0.462 87 I N 2.018 122.605 120.570 0.028 0.000 2.752 87 I HA -0.081 4.089 4.170 0.000 0.000 0.287 87 I C 0.404 176.543 176.117 0.037 0.000 1.188 87 I CA 0.175 61.517 61.300 0.071 0.000 1.427 87 I CB -0.019 38.075 38.000 0.155 0.000 1.365 87 I HN 0.588 nan 8.210 nan 0.000 0.585 88 Q N 5.954 125.770 119.800 0.026 0.000 2.344 88 Q HA 0.335 4.675 4.340 0.000 0.000 0.253 88 Q C -0.532 175.529 176.000 0.102 0.000 1.050 88 Q CA 0.353 56.158 55.803 0.004 0.000 0.912 88 Q CB 0.128 28.778 28.738 -0.146 0.000 1.258 88 Q HN 0.491 nan 8.270 nan 0.000 0.443 89 I N 4.881 125.459 120.570 0.013 0.000 2.318 89 I HA 0.217 4.387 4.170 0.000 0.000 0.285 89 I C -0.480 175.603 176.117 -0.056 0.000 1.127 89 I CA -0.503 60.685 61.300 -0.187 0.000 1.243 89 I CB -0.151 37.605 38.000 -0.406 0.000 1.498 89 I HN 0.595 nan 8.210 nan 0.000 0.535 90 D N 1.398 121.932 120.400 0.224 0.000 2.727 90 D HA 0.258 4.898 4.640 0.000 0.000 0.264 90 D C 0.466 176.950 176.300 0.307 0.000 1.101 90 D CA -0.703 53.422 54.000 0.208 0.000 1.122 90 D CB 0.453 41.355 40.800 0.171 0.000 1.390 90 D HN -0.148 nan 8.370 nan 0.000 0.606 91 N N -0.557 118.198 118.700 0.091 0.000 2.216 91 N HA -0.061 4.679 4.740 0.000 0.000 0.183 91 N C 1.133 176.671 175.510 0.047 0.000 1.017 91 N CA 0.855 53.877 53.050 -0.048 0.000 0.861 91 N CB -0.186 37.945 38.487 -0.592 0.000 0.986 91 N HN 0.436 nan 8.380 nan 0.000 0.428 92 E N -0.087 120.107 120.200 -0.010 0.000 2.118 92 E HA -0.128 4.222 4.350 0.000 0.000 0.195 92 E C 0.724 177.172 176.600 -0.254 0.000 0.992 92 E CA 1.287 57.595 56.400 -0.153 0.000 0.804 92 E CB -0.283 29.240 29.700 -0.295 0.000 0.741 92 E HN 0.610 nan 8.360 nan 0.000 0.458 93 H N -1.253 117.928 119.070 0.184 0.000 2.520 93 H HA 0.262 4.818 4.556 0.000 0.000 0.284 93 H C 0.073 175.497 175.328 0.160 0.000 1.037 93 H CA -0.324 55.842 56.048 0.197 0.000 1.168 93 H CB 0.247 30.149 29.762 0.233 0.000 1.497 93 H HN -0.140 nan 8.280 nan 0.000 0.547 94 R N 1.498 122.107 120.500 0.182 0.000 2.389 94 R HA 0.339 4.679 4.340 0.000 0.000 0.295 94 R C -1.010 175.210 176.300 -0.134 0.000 1.075 94 R CA -0.090 55.907 56.100 -0.171 0.000 1.005 94 R CB 0.331 30.664 30.300 0.054 0.000 0.987 94 R HN 0.200 nan 8.270 nan 0.000 0.452 95 L N 5.184 126.238 121.223 -0.282 0.000 2.333 95 L HA 0.603 4.943 4.340 0.000 0.000 0.263 95 L C -0.937 175.839 176.870 -0.156 0.000 1.014 95 L CA -1.104 53.666 54.840 -0.116 0.000 0.820 95 L CB 2.031 44.086 42.059 -0.007 0.000 1.352 95 L HN 0.521 nan 8.230 nan 0.000 0.421 96 L N 1.307 122.468 121.223 -0.104 0.000 2.393 96 L HA 0.698 5.038 4.340 0.000 0.000 0.260 96 L C -0.786 176.005 176.870 -0.132 0.000 1.002 96 L CA -0.672 54.073 54.840 -0.158 0.000 0.818 96 L CB 2.457 44.366 42.059 -0.250 0.000 1.369 96 L HN 0.517 nan 8.230 nan 0.000 0.412 97 R N 0.849 121.258 120.500 -0.151 0.000 2.514 97 R HA 0.386 4.726 4.340 0.000 0.000 0.296 97 R C -2.130 174.171 176.300 0.003 0.000 1.012 97 R CA -0.439 55.594 56.100 -0.111 0.000 0.897 97 R CB 1.216 31.302 30.300 -0.357 0.000 1.184 97 R HN 0.544 nan 8.270 nan 0.000 0.440 98 W N 4.026 125.425 121.300 0.165 0.000 2.335 98 W HA 0.318 4.978 4.660 0.000 0.000 0.306 98 W C 0.069 176.743 176.519 0.257 0.000 1.216 98 W CA 0.095 57.582 57.345 0.238 0.000 1.237 98 W CB 1.002 30.598 29.460 0.226 0.000 1.243 98 W HN 0.347 nan 8.180 nan 0.000 0.493 99 D N 1.608 122.357 120.400 0.582 0.000 2.756 99 D HA 0.289 4.929 4.640 0.000 0.000 0.226 99 D C 0.451 177.093 176.300 0.571 0.000 1.186 99 D CA -0.633 53.673 54.000 0.509 0.000 0.845 99 D CB 1.860 42.938 40.800 0.464 0.000 1.610 99 D HN 0.370 nan 8.370 nan 0.000 0.465 100 R N 1.243 122.023 120.500 0.467 0.000 2.334 100 R HA 0.197 4.537 4.340 0.000 0.000 0.216 100 R C 0.343 176.849 176.300 0.343 0.000 0.905 100 R CA -0.085 56.275 56.100 0.434 0.000 1.064 100 R CB 0.736 31.263 30.300 0.378 0.000 1.046 100 R HN 0.059 nan 8.270 nan 0.000 0.508 101 R N 2.043 122.685 120.500 0.237 0.000 2.357 101 R HA 0.224 4.564 4.340 0.000 0.000 0.296 101 R C -2.309 173.831 176.300 -0.268 0.000 1.052 101 R CA -1.869 54.210 56.100 -0.036 0.000 0.988 101 R CB 0.638 30.886 30.300 -0.087 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 -2.131 174.663 177.300 -0.844 0.000 1.246 102 P CA -1.610 60.961 63.100 -0.881 0.000 0.795 102 P CB 0.519 31.990 31.700 -0.382 0.000 1.006 103 P HA -0.189 nan 4.420 nan 0.000 0.218 103 P C 1.073 177.748 177.300 -1.041 0.000 1.148 103 P CA 1.448 63.690 63.100 -1.430 0.000 0.822 103 P CB -0.249 30.208 31.700 -2.071 0.000 0.784 104 N N -0.263 118.159 118.700 -0.462 0.000 2.258 104 N HA -0.163 4.578 4.740 0.000 0.000 0.187 104 N C 1.531 177.013 175.510 -0.048 0.000 1.012 104 N CA 1.367 54.474 53.050 0.095 0.000 0.870 104 N CB -0.705 37.849 38.487 0.113 0.000 0.977 104 N HN 0.228 nan 8.380 nan 0.000 0.434 105 D N -0.325 119.918 120.400 -0.261 0.000 2.355 105 D HA 0.029 4.669 4.640 0.000 0.000 0.233 105 D C 1.910 177.993 176.300 -0.362 0.000 0.997 105 D CA 0.231 54.089 54.000 -0.236 0.000 0.920 105 D CB -0.007 40.651 40.800 -0.237 0.000 1.063 105 D HN -0.112 nan 8.370 nan 0.000 0.465 106 I N 1.043 121.282 120.570 -0.551 0.000 2.127 106 I HA -0.229 3.941 4.170 0.000 0.000 0.241 106 I C 2.302 178.071 176.117 -0.579 0.000 1.075 106 I CA 0.952 61.811 61.300 -0.735 0.000 1.334 106 I CB -1.467 35.865 38.000 -1.115 0.000 1.040 106 I HN 0.062 nan 8.210 nan 0.000 0.405 107 F N 0.210 119.628 119.950 -0.887 0.000 2.451 107 F HA -0.126 4.401 4.527 0.000 0.000 0.299 107 F C 2.194 177.539 175.800 -0.758 0.000 1.101 107 F CA 0.546 57.928 58.000 -1.031 0.000 1.436 107 F CB -0.944 36.907 39.000 -1.915 0.000 1.074 107 F HN 0.078 nan 8.300 nan 0.000 0.553 108 L N 0.249 121.265 121.223 -0.345 0.000 2.185 108 L HA 0.075 4.415 4.340 0.000 0.000 0.198 108 L C 1.817 178.648 176.870 -0.066 0.000 1.079 108 L CA 1.733 56.563 54.840 -0.016 0.000 0.780 108 L CB -0.877 41.255 42.059 0.122 0.000 0.955 108 L HN -0.103 nan 8.230 nan 0.000 0.462 109 N N 0.054 118.672 118.700 -0.137 0.000 2.392 109 N HA 0.183 4.923 4.740 0.000 0.000 0.177 109 N C 1.024 176.427 175.510 -0.178 0.000 1.066 109 N CA 0.867 53.842 53.050 -0.125 0.000 0.895 109 N CB 0.392 38.814 38.487 -0.109 0.000 0.988 109 N HN 0.475 nan 8.380 nan 0.000 0.457 110 G N 1.266 109.880 108.800 -0.311 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 -1.048 173.539 174.900 -0.521 0.000 1.338 110 G CA -0.602 44.249 45.100 -0.415 0.000 0.883 110 G HN 0.141 nan 8.290 nan 0.000 0.570 111 F N 0.642 120.512 119.950 -0.134 0.000 2.334 111 F HA 0.630 5.157 4.527 0.000 0.000 0.367 111 F C 0.945 176.696 175.800 -0.082 0.000 1.115 111 F CA -0.613 57.309 58.000 -0.130 0.000 1.116 111 F CB 1.024 39.940 39.000 -0.139 0.000 1.230 111 F HN 0.367 nan 8.300 nan 0.000 0.484 112 I N 5.624 126.247 120.570 0.089 0.000 2.336 112 I HA 0.340 4.510 4.170 0.000 0.000 0.292 112 I C -2.064 174.082 176.117 0.049 0.000 0.991 112 I CA -2.155 59.169 61.300 0.041 0.000 1.227 112 I CB 1.181 39.183 38.000 0.004 0.000 1.366 112 I HN 0.322 nan 8.210 nan 0.000 0.466 113 P HA 0.085 nan 4.420 nan 0.000 0.270 113 P C 0.297 177.599 177.300 0.004 0.000 1.221 113 P CA -0.166 62.930 63.100 -0.007 0.000 0.788 113 P CB 0.552 32.205 31.700 -0.078 0.000 0.904 114 R N 0.078 120.586 120.500 0.014 0.000 2.189 114 R HA 0.025 4.365 4.340 0.000 0.000 0.223 114 R C -0.004 176.299 176.300 0.004 0.000 1.092 114 R CA 0.680 56.797 56.100 0.029 0.000 0.989 114 R CB -0.140 30.192 30.300 0.054 0.000 0.876 114 R HN 0.250 nan 8.270 nan 0.000 0.457 115 V N 2.375 122.272 119.914 -0.029 0.000 2.275 115 V HA 0.076 4.196 4.120 0.000 0.000 0.272 115 V C 0.641 176.700 176.094 -0.059 0.000 1.028 115 V CA -0.588 61.685 62.300 -0.045 0.000 0.810 115 V CB 0.996 32.777 31.823 -0.070 0.000 1.043 115 V HN 0.306 nan 8.190 nan 0.000 0.453 116 T N 0.757 115.289 114.554 -0.037 0.000 2.885 116 T HA 0.036 4.386 4.350 0.000 0.000 0.356 116 T C 1.180 175.854 174.700 -0.043 0.000 1.137 116 T CA 0.336 62.414 62.100 -0.036 0.000 1.014 116 T CB 0.586 69.441 68.868 -0.021 0.000 1.410 116 T HN 0.489 nan 8.240 nan 0.000 0.532 117 N N -0.754 117.925 118.700 -0.036 0.000 2.415 117 N HA -0.084 4.656 4.740 0.000 0.000 0.174 117 N C 1.833 177.328 175.510 -0.025 0.000 1.048 117 N CA 0.069 53.098 53.050 -0.035 0.000 0.895 117 N CB 0.036 38.503 38.487 -0.033 0.000 1.036 117 N HN 0.473 nan 8.380 nan 0.000 0.449 118 Q N 1.007 120.796 119.800 -0.019 0.000 2.197 118 Q HA -0.121 4.219 4.340 0.000 0.000 0.207 118 Q C 0.487 176.480 176.000 -0.011 0.000 0.984 118 Q CA 1.078 56.874 55.803 -0.012 0.000 0.869 118 Q CB -0.400 28.333 28.738 -0.008 0.000 0.906 118 Q HN 0.592 nan 8.270 nan 0.000 0.426 119 N N -0.233 118.458 118.700 -0.014 0.000 2.401 119 N HA 0.104 4.844 4.740 0.000 0.000 0.264 119 N C -0.442 175.057 175.510 -0.017 0.000 1.238 119 N CA -0.180 52.863 53.050 -0.012 0.000 0.889 119 N CB 0.126 38.608 38.487 -0.007 0.000 1.196 119 N HN 0.038 nan 8.380 nan 0.000 0.511 120 L N 0.597 121.806 121.223 -0.023 0.000 2.349 120 L HA 0.350 4.690 4.340 0.000 0.000 0.275 120 L C 0.034 176.892 176.870 -0.021 0.000 1.115 120 L CA 0.098 54.921 54.840 -0.030 0.000 0.820 120 L CB 1.434 43.468 42.059 -0.041 0.000 1.135 120 L HN 0.061 nan 8.230 nan 0.000 0.445 121 S N 5.630 121.318 115.700 -0.020 0.000 2.399 121 S HA 0.404 4.874 4.470 0.000 0.000 0.215 121 S C -1.860 172.733 174.600 -0.012 0.000 1.456 121 S CA -1.233 56.960 58.200 -0.012 0.000 1.199 121 S CB 0.761 63.958 63.200 -0.005 0.000 1.063 121 S HN 0.509 nan 8.310 nan 0.000 0.476 122 P HA -0.173 nan 4.420 nan 0.000 0.217 122 P C 1.479 178.782 177.300 0.006 0.000 1.158 122 P CA 1.032 64.127 63.100 -0.009 0.000 0.887 122 P CB 0.133 31.830 31.700 -0.005 0.000 0.792 123 V N -0.819 119.095 119.914 0.000 0.000 2.407 123 V HA -0.230 3.890 4.120 0.000 0.000 0.248 123 V C 2.113 178.208 176.094 0.001 0.000 1.055 123 V CA 2.114 64.410 62.300 -0.006 0.000 1.049 123 V CB -0.994 30.814 31.823 -0.025 0.000 0.662 123 V HN 0.133 nan 8.190 nan 0.000 0.455 124 E N -0.612 119.596 120.200 0.014 0.000 2.132 124 E HA -0.032 4.319 4.350 0.000 0.000 0.193 124 E C 1.738 178.401 176.600 0.106 0.000 0.951 124 E CA 0.605 57.032 56.400 0.046 0.000 0.843 124 E CB -0.299 29.416 29.700 0.024 0.000 0.807 124 E HN 0.450 nan 8.360 nan 0.000 0.467 125 D N 0.213 120.641 120.400 0.047 0.000 2.403 125 D HA -0.082 4.558 4.640 0.000 0.000 0.227 125 D C 0.980 177.253 176.300 -0.045 0.000 0.995 125 D CA 1.323 55.327 54.000 0.006 0.000 0.928 125 D CB -0.160 40.614 40.800 -0.043 0.000 0.887 125 D HN 0.306 nan 8.370 nan 0.000 0.529 126 T N -3.746 110.843 114.554 0.058 0.000 3.200 126 T HA 0.001 4.351 4.350 0.000 0.000 0.284 126 T C 0.324 175.270 174.700 0.410 0.000 1.009 126 T CA -0.538 61.624 62.100 0.103 0.000 0.907 126 T CB -0.499 68.404 68.868 0.058 0.000 1.120 126 T HN 0.195 nan 8.240 nan 0.000 0.534 127 H N 1.752 120.977 119.070 0.257 0.000 3.067 127 H HA 0.251 4.807 4.556 0.000 0.000 0.265 127 H C 0.988 176.474 175.328 0.264 0.000 1.234 127 H CA -0.735 55.436 56.048 0.206 0.000 1.452 127 H CB 0.697 30.533 29.762 0.124 0.000 1.527 127 H HN 0.135 nan 8.280 nan 0.000 0.486 128 L N 5.144 126.390 121.223 0.039 0.000 1.961 128 L HA -0.211 4.129 4.340 0.000 0.000 0.210 128 L C 2.005 178.704 176.870 -0.285 0.000 1.072 128 L CA 1.570 56.242 54.840 -0.281 0.000 0.749 128 L CB -0.709 41.173 42.059 -0.295 0.000 0.889 128 L HN 0.673 nan 8.230 nan 0.000 0.432 129 L N -0.059 120.915 121.223 -0.414 0.000 2.051 129 L HA -0.307 4.033 4.340 0.000 0.000 0.214 129 L C 2.514 179.158 176.870 -0.376 0.000 1.076 129 L CA 1.990 56.566 54.840 -0.440 0.000 0.758 129 L CB -0.849 40.969 42.059 -0.402 0.000 0.890 129 L HN 0.511 nan 8.230 nan 0.000 0.433 130 N N -0.997 117.396 118.700 -0.512 0.000 2.244 130 N HA -0.249 4.491 4.740 0.000 0.000 0.183 130 N C 2.009 177.510 175.510 -0.014 0.000 1.016 130 N CA 1.173 54.156 53.050 -0.113 0.000 0.866 130 N CB 0.070 38.707 38.487 0.249 0.000 0.980 130 N HN 0.375 nan 8.380 nan 0.000 0.430 131 Y N 1.643 121.874 120.300 -0.114 0.000 2.184 131 Y HA -0.020 4.530 4.550 0.000 0.000 0.290 131 Y C 2.157 177.986 175.900 -0.118 0.000 1.129 131 Y CA 1.204 59.261 58.100 -0.071 0.000 1.144 131 Y CB -0.534 37.932 38.460 0.011 0.000 0.995 131 Y HN -0.030 nan 8.280 nan 0.000 0.513 132 L N -0.017 121.029 121.223 -0.294 0.000 2.201 132 L HA -0.152 4.188 4.340 0.000 0.000 0.212 132 L C 2.701 179.498 176.870 -0.122 0.000 1.105 132 L CA 1.501 56.142 54.840 -0.332 0.000 0.775 132 L CB -0.436 41.430 42.059 -0.321 0.000 0.913 132 L HN 0.179 nan 8.230 nan 0.000 0.440 133 R N -0.511 119.930 120.500 -0.099 0.000 2.128 133 R HA -0.064 4.276 4.340 0.000 0.000 0.211 133 R C 2.149 178.552 176.300 0.172 0.000 1.067 133 R CA 1.558 57.667 56.100 0.015 0.000 1.010 133 R CB 0.218 30.487 30.300 -0.052 0.000 0.922 133 R HN 0.390 nan 8.270 nan 0.000 0.457 134 T N -3.813 110.738 114.554 -0.006 0.000 2.975 134 T HA 0.099 4.449 4.350 0.000 0.000 0.257 134 T C 0.392 174.778 174.700 -0.524 0.000 1.003 134 T CA 0.302 62.353 62.100 -0.082 0.000 0.932 134 T CB 0.230 69.079 68.868 -0.032 0.000 1.087 134 T HN 0.284 nan 8.240 nan 0.000 0.512 135 N N 1.478 119.733 118.700 -0.742 0.000 2.776 135 N HA -0.174 4.566 4.740 0.000 0.000 0.250 135 N C -0.102 175.221 175.510 -0.311 0.000 1.112 135 N CA 0.768 53.294 53.050 -0.875 0.000 0.733 135 N CB -1.767 35.762 38.487 -1.596 0.000 1.097 135 N HN 0.874 nan 8.380 nan 0.000 0.558 136 S N -1.023 114.609 115.700 -0.114 0.000 2.579 136 S HA 0.467 4.937 4.470 0.000 0.000 0.275 136 S C -2.256 172.415 174.600 0.119 0.000 1.345 136 S CA -1.015 57.195 58.200 0.016 0.000 1.031 136 S CB 0.981 64.217 63.200 0.060 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 -0.172 177.184 177.300 0.094 0.000 1.183 137 P CA 0.148 63.302 63.100 0.090 0.000 0.763 137 P CB 0.632 32.361 31.700 0.050 0.000 0.807 138 S N 2.041 117.771 115.700 0.049 0.000 2.843 138 S HA 0.453 4.923 4.470 0.000 0.000 0.301 138 S C 0.607 175.069 174.600 -0.230 0.000 1.206 138 S CA -0.695 57.464 58.200 -0.069 0.000 0.875 138 S CB 0.349 63.556 63.200 0.011 0.000 1.248 138 S HN 0.343 nan 8.310 nan 0.000 0.555 139 I N -1.405 118.856 120.570 -0.514 0.000 3.883 139 I HA 0.495 4.665 4.170 0.000 0.000 0.326 139 I C -0.854 174.917 176.117 -0.577 0.000 1.283 139 I CA -0.409 60.586 61.300 -0.508 0.000 1.161 139 I CB -0.319 37.344 38.000 -0.562 0.000 1.012 139 I HN 0.248 nan 8.210 nan 0.000 0.421 140 F N 1.446 121.191 119.950 -0.341 0.000 2.379 140 F HA 0.596 5.123 4.527 0.000 0.000 0.332 140 F C 0.217 175.832 175.800 -0.308 0.000 1.096 140 F CA -0.889 56.856 58.000 -0.424 0.000 1.105 140 F CB 1.295 39.767 39.000 -0.880 0.000 1.189 140 F HN -0.325 nan 8.300 nan 0.000 0.515 141 V N 1.889 121.868 119.914 0.108 0.000 2.577 141 V HA 0.371 4.491 4.120 0.000 0.000 0.303 141 V C -0.457 175.750 176.094 0.188 0.000 1.042 141 V CA -0.741 61.631 62.300 0.119 0.000 0.872 141 V CB 1.858 33.734 31.823 0.088 0.000 0.998 141 V HN 0.817 nan 8.190 nan 0.000 0.423 142 S N 3.068 118.864 115.700 0.160 0.000 2.585 142 S HA 0.831 5.301 4.470 0.000 0.000 0.277 142 S C 0.127 174.739 174.600 0.021 0.000 1.241 142 S CA -0.464 57.811 58.200 0.125 0.000 1.041 142 S CB 1.674 64.938 63.200 0.106 0.000 0.987 142 S HN 1.014 nan 8.310 nan 0.000 0.512 143 T N -1.092 113.490 114.554 0.047 0.000 2.843 143 T HA 0.687 5.037 4.350 0.000 0.000 0.302 143 T C -0.760 173.933 174.700 -0.012 0.000 1.232 143 T CA -0.744 61.367 62.100 0.018 0.000 1.009 143 T CB 1.788 70.734 68.868 0.129 0.000 1.254 143 T HN 0.430 nan 8.240 nan 0.000 0.504 144 T N 0.432 114.982 114.554 -0.006 0.000 2.861 144 T HA 0.524 4.874 4.350 0.000 0.000 0.287 144 T C -0.221 174.496 174.700 0.028 0.000 1.003 144 T CA -0.755 61.341 62.100 -0.006 0.000 0.977 144 T CB 0.995 69.886 68.868 0.038 0.000 0.996 144 T HN 0.707 nan 8.240 nan 0.000 0.448 145 R N 1.846 122.365 120.500 0.031 0.000 2.698 145 R HA 0.413 4.753 4.340 0.000 0.000 0.266 145 R C 0.333 176.653 176.300 0.033 0.000 1.026 145 R CA -0.181 55.942 56.100 0.039 0.000 1.102 145 R CB 0.317 30.643 30.300 0.043 0.000 0.978 145 R HN 0.693 nan 8.270 nan 0.000 0.436 146 A N 3.465 126.297 122.820 0.019 0.000 2.354 146 A HA 0.290 4.610 4.320 0.000 0.000 0.269 146 A C -0.120 177.386 177.584 -0.129 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 0.647 120.972 120.500 -0.292 0.000 2.407 147 R HA 0.576 4.916 4.340 0.000 0.000 0.303 147 R C -1.686 174.284 176.300 -0.551 0.000 0.981 147 R CA -0.178 55.772 56.100 -0.252 0.000 0.905 147 R CB 1.263 31.515 30.300 -0.080 0.000 1.099 147 R HN 0.739 nan 8.270 nan 0.000 0.459 148 Y N 0.693 121.022 120.300 0.048 0.000 2.553 148 Y HA 0.209 4.759 4.550 0.000 0.000 0.347 148 Y C 0.283 176.206 175.900 0.039 0.000 1.019 148 Y CA -1.286 56.842 58.100 0.047 0.000 1.032 148 Y CB 1.393 39.881 38.460 0.046 0.000 1.284 148 Y HN 0.660 nan 8.280 nan 0.000 0.466 149 N N 0.017 118.834 118.700 0.194 0.000 2.366 149 N HA 0.041 4.781 4.740 0.000 0.000 0.277 149 N C -0.093 175.485 175.510 0.114 0.000 1.275 149 N CA -0.555 52.566 53.050 0.119 0.000 0.964 149 N CB 0.163 38.703 38.487 0.089 0.000 1.167 149 N HN 0.620 nan 8.380 nan 0.000 0.568 150 N N -0.960 117.786 118.700 0.076 0.000 2.551 150 N HA 0.040 4.780 4.740 0.000 0.000 0.199 150 N C 0.449 175.991 175.510 0.052 0.000 1.277 150 N CA 0.361 53.446 53.050 0.058 0.000 0.870 150 N CB -0.145 38.367 38.487 0.042 0.000 1.028 150 N HN 0.518 nan 8.380 nan 0.000 0.452 151 L N -1.616 119.646 121.223 0.065 0.000 2.817 151 L HA 0.354 4.694 4.340 0.000 0.000 0.248 151 L C 0.960 177.863 176.870 0.056 0.000 1.133 151 L CA 0.206 55.079 54.840 0.055 0.000 0.935 151 L CB 0.321 42.413 42.059 0.056 0.000 1.266 151 L HN 0.335 nan 8.230 nan 0.000 0.535 152 G N 1.160 110.006 108.800 0.077 0.000 2.141 152 G HA2 -0.235 3.725 3.960 0.000 0.000 0.231 152 G HA3 -0.235 3.725 3.960 0.000 0.000 0.231 152 G C 0.022 175.015 174.900 0.156 0.000 0.984 152 G CA -0.272 44.852 45.100 0.040 0.000 0.660 152 G HN 0.171 nan 8.290 nan 0.000 0.525 153 L N 0.856 122.210 121.223 0.219 0.000 2.292 153 L HA 0.518 4.859 4.340 0.000 0.000 0.284 153 L C 0.827 177.893 176.870 0.327 0.000 1.065 153 L CA -0.784 54.203 54.840 0.245 0.000 0.806 153 L CB 1.415 43.557 42.059 0.139 0.000 1.175 153 L HN 0.362 nan 8.230 nan 0.000 0.431 154 E N 4.524 124.902 120.200 0.296 0.000 2.376 154 E HA 0.299 4.649 4.350 0.000 0.000 0.266 154 E C -0.686 175.887 176.600 -0.046 0.000 1.009 154 E CA -0.303 56.064 56.400 -0.054 0.000 0.902 154 E CB 0.754 30.400 29.700 -0.090 0.000 0.972 154 E HN 0.502 nan 8.360 nan 0.000 0.439 155 I N 0.270 120.767 120.570 -0.122 0.000 3.067 155 I HA 0.464 4.634 4.170 0.000 0.000 0.312 155 I C -0.251 175.841 176.117 -0.043 0.000 1.073 155 I CA -1.212 60.065 61.300 -0.038 0.000 1.016 155 I CB 1.802 39.797 38.000 -0.009 0.000 1.227 155 I HN 0.271 nan 8.210 nan 0.000 0.456 156 T N 4.119 118.675 114.554 0.004 0.000 2.905 156 T HA 0.176 4.526 4.350 0.000 0.000 0.299 156 T C -2.188 172.537 174.700 0.041 0.000 1.024 156 T CA -0.132 61.987 62.100 0.032 0.000 1.151 156 T CB -0.238 68.645 68.868 0.024 0.000 0.987 156 T HN 0.522 nan 8.240 nan 0.000 0.535 157 P HA 0.240 nan 4.420 nan 0.000 0.286 157 P C -0.745 176.697 177.300 0.237 0.000 1.292 157 P CA -1.224 61.974 63.100 0.163 0.000 0.842 157 P CB 0.792 32.612 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 -0.848 175.706 176.519 0.058 0.000 1.383 158 W CA 1.355 58.724 57.345 0.041 0.000 1.283 158 W CB -0.084 29.396 29.460 0.033 0.000 1.253 158 W HN 0.168 nan 8.180 nan 0.000 0.563 159 T N 8.619 122.785 114.554 -0.647 0.000 2.861 159 T HA 0.318 4.668 4.350 0.000 0.000 0.287 159 T C -2.511 171.357 174.700 -1.387 0.000 1.003 159 T CA -1.439 60.108 62.100 -0.922 0.000 0.977 159 T CB 1.670 70.166 68.868 -0.620 0.000 0.996 159 T HN 0.120 nan 8.240 nan 0.000 0.448 160 P HA 0.154 nan 4.420 nan 0.000 0.267 160 P C 0.376 177.273 177.300 -0.672 0.000 1.200 160 P CA -0.008 62.522 63.100 -0.949 0.000 0.772 160 P CB 0.453 31.805 31.700 -0.579 0.000 0.855 161 H N 0.030 118.841 119.070 -0.432 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 1.310 57.174 56.048 -0.306 0.000 1.334 161 H CB 0.080 29.713 29.762 -0.216 0.000 1.404 161 H HN 0.433 nan 8.280 nan 0.000 0.544 162 S N 0.395 116.066 115.700 -0.050 0.000 2.603 162 S HA 0.132 4.602 4.470 0.000 0.000 0.220 162 S C 2.196 176.736 174.600 -0.100 0.000 0.967 162 S CA 0.225 58.406 58.200 -0.032 0.000 0.920 162 S CB 0.125 63.353 63.200 0.047 0.000 0.773 162 S HN 0.442 nan 8.310 nan 0.000 0.529 163 A N 3.260 125.939 122.820 -0.234 0.000 1.971 163 A HA -0.249 4.071 4.320 0.000 0.000 0.222 163 A C 1.829 179.302 177.584 -0.184 0.000 1.182 163 A CA 2.083 53.932 52.037 -0.312 0.000 0.649 163 A CB -1.149 17.487 19.000 -0.607 0.000 0.818 163 A HN 0.738 nan 8.150 nan 0.000 0.458 164 N N -0.034 118.586 118.700 -0.135 0.000 2.461 164 N HA 0.047 4.787 4.740 0.000 0.000 0.188 164 N C -0.686 174.810 175.510 -0.023 0.000 1.134 164 N CA 0.236 53.246 53.050 -0.066 0.000 0.878 164 N CB -0.024 38.427 38.487 -0.060 0.000 0.972 164 N HN 0.637 nan 8.380 nan 0.000 0.456 165 N N 1.289 119.975 118.700 -0.024 0.000 2.417 165 N HA 0.285 5.025 4.740 0.000 0.000 0.274 165 N C -0.623 174.890 175.510 0.005 0.000 0.987 165 N CA -0.748 52.298 53.050 -0.006 0.000 0.912 165 N CB 0.876 39.356 38.487 -0.011 0.000 1.177 165 N HN 0.009 nan 8.380 nan 0.000 0.490 166 N N 0.426 119.127 118.700 0.003 0.000 2.615 166 N HA -0.265 4.475 4.740 0.000 0.000 0.167 166 N C -0.669 174.820 175.510 -0.034 0.000 0.858 166 N CA 0.668 53.704 53.050 -0.022 0.000 0.890 166 N CB -0.357 38.120 38.487 -0.015 0.000 0.837 166 N HN 0.388 nan 8.380 nan 0.000 0.671 167 I N 1.383 121.902 120.570 -0.085 0.000 2.312 167 I HA 0.430 4.600 4.170 0.000 0.000 0.291 167 I C 0.427 176.541 176.117 -0.004 0.000 1.031 167 I CA -0.022 61.209 61.300 -0.115 0.000 1.293 167 I CB 0.507 38.383 38.000 -0.207 0.000 1.403 167 I HN 0.327 nan 8.210 nan 0.000 0.484 168 I N 6.122 126.702 120.570 0.017 0.000 2.769 168 I HA 0.457 4.627 4.170 0.000 0.000 0.298 168 I C -1.443 174.736 176.117 0.104 0.000 1.128 168 I CA -0.607 60.796 61.300 0.172 0.000 1.031 168 I CB 2.215 40.368 38.000 0.256 0.000 1.235 168 I HN 0.337 nan 8.210 nan 0.000 0.423 169 Y N 4.606 125.108 120.300 0.338 0.000 2.468 169 Y HA 0.536 5.086 4.550 0.000 0.000 0.342 169 Y C -0.108 175.855 175.900 0.104 0.000 1.021 169 Y CA -0.673 57.518 58.100 0.151 0.000 1.079 169 Y CB 1.633 39.983 38.460 -0.184 0.000 1.226 169 Y HN 0.372 nan 8.280 nan 0.000 0.460 170 R N 3.031 123.547 120.500 0.027 0.000 2.396 170 R HA 0.337 4.677 4.340 0.000 0.000 0.292 170 R C -1.716 174.373 176.300 -0.351 0.000 1.240 170 R CA -0.475 55.402 56.100 -0.372 0.000 1.270 170 R CB 0.010 30.021 30.300 -0.481 0.000 1.108 170 R HN 0.689 nan 8.270 nan 0.000 0.573 171 Y N 1.266 121.497 120.300 -0.114 0.000 2.346 171 Y HA 0.055 4.605 4.550 0.000 0.000 0.330 171 Y C 0.674 176.507 175.900 -0.113 0.000 1.178 171 Y CA 0.118 58.210 58.100 -0.014 0.000 1.331 171 Y CB 0.802 39.393 38.460 0.217 0.000 1.253 171 Y HN 0.444 nan 8.280 nan 0.000 0.529 172 E N 3.806 124.045 120.200 0.065 0.000 2.151 172 E HA 0.548 4.898 4.350 0.000 0.000 0.275 172 E C -1.565 175.020 176.600 -0.025 0.000 0.936 172 E CA -0.456 55.899 56.400 -0.075 0.000 0.777 172 E CB 0.676 30.318 29.700 -0.097 0.000 1.108 172 E HN 0.598 nan 8.360 nan 0.000 0.401 173 I N 4.005 124.479 120.570 -0.159 0.000 2.608 173 I HA 0.400 4.570 4.170 0.000 0.000 0.295 173 I C -1.166 174.765 176.117 -0.309 0.000 1.049 173 I CA -0.725 60.539 61.300 -0.060 0.000 1.063 173 I CB 1.610 39.606 38.000 -0.006 0.000 1.248 173 I HN 0.486 nan 8.210 nan 0.000 0.424 174 F N 4.427 124.546 119.950 0.281 0.000 2.659 174 F HA 0.765 5.292 4.527 0.000 0.000 0.342 174 F C 0.044 176.033 175.800 0.315 0.000 1.168 174 F CA -0.382 57.805 58.000 0.312 0.000 1.003 174 F CB 1.759 41.013 39.000 0.423 0.000 1.267 174 F HN 0.463 nan 8.300 nan 0.000 0.463 175 A N 4.010 126.974 122.820 0.240 0.000 2.566 175 A HA 0.956 5.276 4.320 0.000 0.000 0.292 175 A C -3.056 174.517 177.584 -0.018 0.000 1.112 175 A CA -1.821 50.138 52.037 -0.129 0.000 0.707 175 A CB 2.209 20.849 19.000 -0.601 0.000 1.302 175 A HN 0.261 nan 8.150 nan 0.000 0.409 176 P HA 0.479 nan 4.420 nan 0.000 0.284 176 P C 0.740 178.100 177.300 0.100 0.000 1.253 176 P CA 1.440 64.534 63.100 -0.011 0.000 0.800 176 P CB 1.214 32.882 31.700 -0.053 0.000 0.961 177 G N 1.648 110.514 108.800 0.110 0.000 2.539 177 G HA2 0.254 4.214 3.960 0.000 0.000 0.256 177 G HA3 0.254 4.214 3.960 0.000 0.000 0.256 177 G C 0.024 174.922 174.900 -0.004 0.000 1.233 177 G CA 0.441 45.602 45.100 0.102 0.000 0.936 177 G HN 1.275 nan 8.290 nan 0.000 0.571 178 G N -2.129 106.553 108.800 -0.197 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 -0.503 174.224 174.900 -0.288 0.000 1.179 178 G CA 0.009 44.647 45.100 -0.769 0.000 0.765 178 G HN 1.573 nan 8.290 nan 0.000 0.649 179 I N 1.249 121.672 120.570 -0.244 0.000 2.395 179 I HA 0.236 4.406 4.170 0.000 0.000 0.289 179 I C 0.227 176.293 176.117 -0.085 0.000 1.023 179 I CA -0.442 60.813 61.300 -0.075 0.000 1.350 179 I CB 1.492 39.487 38.000 -0.009 0.000 1.409 179 I HN 0.479 nan 8.210 nan 0.000 0.507 180 D N 7.280 127.659 120.400 -0.036 0.000 2.453 180 D HA 0.100 4.740 4.640 0.000 0.000 0.223 180 D C 1.154 177.452 176.300 -0.004 0.000 1.183 180 D CA -0.172 53.816 54.000 -0.020 0.000 0.933 180 D CB 0.691 41.489 40.800 -0.004 0.000 1.038 180 D HN 0.301 nan 8.370 nan 0.000 0.513 181 I N 3.543 124.131 120.570 0.030 0.000 2.163 181 I HA -0.279 3.891 4.170 0.000 0.000 0.243 181 I C 2.097 178.301 176.117 0.145 0.000 1.085 181 I CA 0.974 62.361 61.300 0.145 0.000 1.347 181 I CB -1.217 36.855 38.000 0.119 0.000 1.044 181 I HN 0.453 nan 8.210 nan 0.000 0.408 182 N N 1.565 120.301 118.700 0.060 0.000 2.104 182 N HA -0.167 4.573 4.740 0.000 0.000 0.190 182 N C 1.686 177.192 175.510 -0.007 0.000 1.024 182 N CA 2.044 55.118 53.050 0.040 0.000 0.853 182 N CB -0.103 38.391 38.487 0.012 0.000 1.008 182 N HN 0.317 nan 8.380 nan 0.000 0.424 183 A N -1.164 121.620 122.820 -0.061 0.000 2.072 183 A HA 0.133 4.453 4.320 0.000 0.000 0.216 183 A C 2.159 179.629 177.584 -0.191 0.000 1.156 183 A CA 1.101 53.035 52.037 -0.172 0.000 0.701 183 A CB -0.256 18.620 19.000 -0.206 0.000 0.816 183 A HN 0.363 nan 8.150 nan 0.000 0.458 184 S N -0.996 114.596 115.700 -0.179 0.000 2.439 184 S HA 0.313 4.783 4.470 0.000 0.000 0.224 184 S C 0.048 174.229 174.600 -0.699 0.000 1.029 184 S CA 0.286 58.222 58.200 -0.439 0.000 0.946 184 S CB -0.126 62.670 63.200 -0.672 0.000 0.797 184 S HN 0.444 nan 8.310 nan 0.000 0.504 185 F N 0.493 120.419 119.950 -0.039 0.000 2.611 185 F HA 0.556 5.083 4.527 0.000 0.000 0.324 185 F C 0.340 176.131 175.800 -0.014 0.000 1.061 185 F CA -1.250 56.721 58.000 -0.047 0.000 0.954 185 F CB 1.160 40.128 39.000 -0.053 0.000 1.301 185 F HN -0.229 nan 8.300 nan 0.000 0.482 186 S N 1.016 116.854 115.700 0.231 0.000 2.489 186 S HA 0.194 4.664 4.470 0.000 0.000 0.277 186 S C 1.349 176.089 174.600 0.233 0.000 1.230 186 S CA -0.542 57.778 58.200 0.200 0.000 1.053 186 S CB 0.573 63.915 63.200 0.236 0.000 0.955 186 S HN 0.757 nan 8.310 nan 0.000 0.488 187 R N 3.867 124.474 120.500 0.179 0.000 2.154 187 R HA -0.200 4.140 4.340 0.000 0.000 0.248 187 R C 0.857 177.292 176.300 0.226 0.000 1.155 187 R CA 2.563 58.760 56.100 0.161 0.000 0.979 187 R CB -0.292 30.066 30.300 0.097 0.000 0.869 187 R HN 0.787 nan 8.270 nan 0.000 0.452 188 N N -1.755 117.097 118.700 0.255 0.000 2.482 188 N HA 0.023 4.763 4.740 0.000 0.000 0.179 188 N C 0.062 175.758 175.510 0.309 0.000 1.039 188 N CA 0.155 53.387 53.050 0.303 0.000 0.884 188 N CB 0.034 38.607 38.487 0.143 0.000 1.113 188 N HN 0.180 nan 8.380 nan 0.000 0.440 189 H N 0.772 119.931 119.070 0.148 0.000 2.654 189 H HA 0.141 4.697 4.556 0.000 0.000 0.376 189 H C 0.586 175.805 175.328 -0.182 0.000 1.503 189 H CA -0.177 55.891 56.048 0.035 0.000 1.464 189 H CB 0.282 30.132 29.762 0.147 0.000 1.565 189 H HN 0.276 nan 8.280 nan 0.000 0.614 190 N N 0.297 118.895 118.700 -0.169 0.000 2.448 190 N HA 0.144 4.884 4.740 0.000 0.000 0.274 190 N C -2.395 172.955 175.510 -0.267 0.000 1.239 190 N CA -2.049 50.755 53.050 -0.410 0.000 0.982 190 N CB -0.287 37.956 38.487 -0.408 0.000 1.199 190 N HN 0.234 nan 8.380 nan 0.000 0.576 191 P HA 0.266 nan 4.420 nan 0.000 0.249 191 P C -0.908 176.299 177.300 -0.154 0.000 1.593 191 P CA -0.366 62.565 63.100 -0.281 0.000 0.896 191 P CB -0.640 30.924 31.700 -0.226 0.000 1.581 192 F N -1.033 118.840 119.950 -0.128 0.000 2.891 192 F HA -0.168 4.359 4.527 0.000 0.000 0.272 192 F C -1.059 174.650 175.800 -0.150 0.000 1.004 192 F CA -0.664 57.271 58.000 -0.108 0.000 0.938 192 F CB -2.577 36.366 39.000 -0.095 0.000 0.939 192 F HN 0.203 nan 8.300 nan 0.000 0.833 193 P HA -0.017 nan 4.420 nan 0.000 0.281 193 P C 0.107 177.356 177.300 -0.085 0.000 1.274 193 P CA -0.099 62.939 63.100 -0.103 0.000 0.794 193 P CB 0.641 32.268 31.700 -0.122 0.000 1.201 194 N N -0.018 118.579 118.700 -0.173 0.000 2.457 194 N HA 0.022 4.762 4.740 0.000 0.000 0.250 194 N C 1.049 176.487 175.510 -0.120 0.000 0.982 194 N CA -0.132 52.776 53.050 -0.237 0.000 0.941 194 N CB 0.358 38.478 38.487 -0.611 0.000 1.120 194 N HN 0.147 nan 8.380 nan 0.000 0.505 195 Q N 1.589 121.370 119.800 -0.032 0.000 2.181 195 Q HA -0.127 4.213 4.340 0.000 0.000 0.205 195 Q C -0.061 175.934 176.000 -0.008 0.000 0.980 195 Q CA 1.220 57.027 55.803 0.007 0.000 0.862 195 Q CB 0.105 28.863 28.738 0.032 0.000 0.905 195 Q HN 0.675 nan 8.270 nan 0.000 0.429 196 D N 0.934 121.321 120.400 -0.022 0.000 2.352 196 D HA -0.015 4.625 4.640 0.000 0.000 0.232 196 D C 0.128 176.395 176.300 -0.055 0.000 1.055 196 D CA 0.242 54.234 54.000 -0.013 0.000 0.891 196 D CB -0.025 40.795 40.800 0.034 0.000 0.897 196 D HN 0.261 nan 8.370 nan 0.000 0.529 197 E N 0.473 120.616 120.200 -0.095 0.000 2.343 197 E HA 0.211 4.561 4.350 0.000 0.000 0.269 197 E C -0.661 175.908 176.600 -0.051 0.000 1.047 197 E CA -0.451 55.885 56.400 -0.107 0.000 0.874 197 E CB 0.690 30.295 29.700 -0.158 0.000 1.033 197 E HN -0.139 nan 8.360 nan 0.000 0.409 198 I N 3.805 124.351 120.570 -0.039 0.000 2.439 198 I HA 0.177 4.347 4.170 0.000 0.000 0.285 198 I C -0.477 175.570 176.117 -0.117 0.000 1.021 198 I CA -0.536 60.709 61.300 -0.091 0.000 1.091 198 I CB 1.282 39.252 38.000 -0.049 0.000 1.242 198 I HN 0.464 nan 8.210 nan 0.000 0.439 199 T N 6.526 120.972 114.554 -0.179 0.000 2.837 199 T HA 0.574 4.924 4.350 0.000 0.000 0.285 199 T C -0.423 174.139 174.700 -0.229 0.000 0.984 199 T CA -0.180 61.874 62.100 -0.076 0.000 1.049 199 T CB 0.741 69.594 68.868 -0.024 0.000 0.947 199 T HN 0.113 nan 8.240 nan 0.000 0.472 200 F N 3.863 123.876 119.950 0.104 0.000 2.382 200 F HA 0.368 4.895 4.527 0.000 0.000 0.361 200 F C -2.277 173.581 175.800 0.096 0.000 1.109 200 F CA -2.650 55.397 58.000 0.079 0.000 1.031 200 F CB 1.465 40.468 39.000 0.006 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 0.741 178.014 177.300 -0.046 0.000 1.226 201 P CA 0.590 63.736 63.100 0.077 0.000 0.765 201 P CB 0.988 32.770 31.700 0.137 0.000 0.835 202 G N 2.399 111.129 108.800 -0.116 0.000 2.176 202 G HA2 0.022 3.982 3.960 0.000 0.000 0.253 202 G HA3 0.022 3.982 3.960 0.000 0.000 0.253 202 G C 0.584 175.464 174.900 -0.032 0.000 0.979 202 G CA 0.234 45.277 45.100 -0.095 0.000 0.641 202 G HN 0.981 nan 8.290 nan 0.000 0.530 203 G N -1.000 107.815 108.800 0.025 0.000 2.642 203 G HA2 0.118 4.078 3.960 0.000 0.000 0.231 203 G HA3 0.118 4.078 3.960 0.000 0.000 0.231 203 G C -0.296 174.610 174.900 0.009 0.000 1.338 203 G CA 0.121 45.254 45.100 0.055 0.000 0.883 203 G HN 1.439 nan 8.290 nan 0.000 0.570 204 I N 0.210 120.785 120.570 0.008 0.000 2.686 204 I HA 0.487 4.657 4.170 0.000 0.000 0.295 204 I C 0.560 176.718 176.117 0.069 0.000 1.114 204 I CA -0.866 60.400 61.300 -0.056 0.000 1.038 204 I CB 2.179 40.098 38.000 -0.135 0.000 1.238 204 I HN 0.573 nan 8.210 nan 0.000 0.420 205 R N 4.813 125.441 120.500 0.214 0.000 2.490 205 R HA 0.267 4.607 4.340 0.000 0.000 0.278 205 R C -1.696 174.671 176.300 0.111 0.000 1.069 205 R CA -1.477 54.726 56.100 0.173 0.000 1.080 205 R CB 0.419 30.843 30.300 0.206 0.000 1.030 205 R HN 0.301 nan 8.270 nan 0.000 0.491 206 P HA -0.256 nan 4.420 nan 0.000 0.216 206 P C 0.633 177.870 177.300 -0.104 0.000 1.150 206 P CA 1.432 64.463 63.100 -0.114 0.000 0.843 206 P CB -0.005 31.613 31.700 -0.137 0.000 0.787 207 E N -1.116 118.956 120.200 -0.214 0.000 2.396 207 E HA -0.172 4.178 4.350 0.000 0.000 0.200 207 E C 0.740 177.083 176.600 -0.428 0.000 1.023 207 E CA 0.893 57.065 56.400 -0.381 0.000 0.857 207 E CB -0.999 28.345 29.700 -0.593 0.000 0.775 207 E HN 0.264 nan 8.360 nan 0.000 0.525 208 F N 0.819 120.808 119.950 0.065 0.000 2.695 208 F HA 0.342 4.869 4.527 0.000 0.000 0.303 208 F C 0.688 176.718 175.800 0.384 0.000 1.091 208 F CA -0.336 57.788 58.000 0.208 0.000 1.300 208 F CB 0.475 39.514 39.000 0.065 0.000 1.071 208 F HN -0.110 nan 8.300 nan 0.000 0.578 209 I N 0.725 121.519 120.570 0.373 0.000 2.291 209 I HA 0.229 4.399 4.170 0.000 0.000 0.290 209 I C 1.426 177.581 176.117 0.064 0.000 1.050 209 I CA -0.211 61.233 61.300 0.240 0.000 1.245 209 I CB 1.297 39.400 38.000 0.172 0.000 1.405 209 I HN 0.029 nan 8.210 nan 0.000 0.478 210 R N 4.124 124.511 120.500 -0.188 0.000 2.062 210 R HA -0.025 4.315 4.340 0.000 0.000 0.229 210 R C 0.654 176.771 176.300 -0.306 0.000 1.128 210 R CA 1.351 57.033 56.100 -0.697 0.000 0.960 210 R CB 0.342 29.985 30.300 -1.094 0.000 0.855 210 R HN 0.812 nan 8.270 nan 0.000 0.432 211 S N -2.526 113.162 115.700 -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 65.359 63.200 0.114 0.000 1.186 211 S HN 0.046 nan 8.310 nan 0.000 0.499 212 T N 0.338 115.032 114.554 0.234 0.000 2.957 212 T HA 0.532 4.882 4.350 0.000 0.000 0.336 212 T C -2.362 172.476 174.700 0.230 0.000 1.462 212 T CA -0.450 61.618 62.100 -0.053 0.000 1.073 212 T CB 0.806 69.256 68.868 -0.698 0.000 1.319 212 T HN 0.521 nan 8.240 nan 0.000 0.485 213 Y N 2.292 122.554 120.300 -0.064 0.000 2.320 213 Y HA 0.476 5.027 4.550 0.000 0.000 0.334 213 Y C 0.654 176.478 175.900 -0.127 0.000 1.055 213 Y CA -1.626 56.394 58.100 -0.134 0.000 1.143 213 Y CB 1.230 39.517 38.460 -0.288 0.000 1.193 213 Y HN 0.659 nan 8.280 nan 0.000 0.477 214 E N 3.732 123.944 120.200 0.021 0.000 2.081 214 E HA 0.284 4.634 4.350 0.000 0.000 0.281 214 E C -1.713 174.760 176.600 -0.212 0.000 0.986 214 E CA -0.346 55.985 56.400 -0.116 0.000 0.796 214 E CB 0.456 30.269 29.700 0.188 0.000 1.085 214 E HN 0.515 nan 8.360 nan 0.000 0.398 215 Y N 2.464 122.739 120.300 -0.041 0.000 2.361 215 Y HA 0.301 4.851 4.550 0.000 0.000 0.332 215 Y C -0.021 176.028 175.900 0.248 0.000 1.101 215 Y CA -0.470 57.687 58.100 0.095 0.000 1.137 215 Y CB 1.539 40.077 38.460 0.131 0.000 1.207 215 Y HN 0.497 nan 8.280 nan 0.000 0.463 216 H N 2.486 121.635 119.070 0.132 0.000 2.970 216 H HA 0.208 4.764 4.556 0.000 0.000 0.315 216 H C -0.623 174.758 175.328 0.089 0.000 0.992 216 H CA -1.055 55.038 56.048 0.076 0.000 1.363 216 H CB 0.763 30.552 29.762 0.043 0.000 1.532 216 H HN 0.806 nan 8.280 nan 0.000 0.514 217 N N 2.186 120.976 118.700 0.151 0.000 2.738 217 N HA -0.229 4.511 4.740 0.000 0.000 0.249 217 N C 1.062 176.636 175.510 0.105 0.000 1.047 217 N CA 0.755 53.862 53.050 0.095 0.000 0.707 217 N CB -0.700 37.832 38.487 0.076 0.000 0.937 217 N HN 1.099 nan 8.380 nan 0.000 0.545 218 G N -1.107 107.773 108.800 0.133 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 -0.218 174.840 174.900 0.263 0.000 0.976 218 G CA 0.607 45.779 45.100 0.118 0.000 0.655 218 G HN 0.556 nan 8.290 nan 0.000 0.533 219 E N -0.294 120.089 120.200 0.304 0.000 2.176 219 E HA 0.546 4.896 4.350 0.000 0.000 0.267 219 E C 0.544 177.226 176.600 0.136 0.000 0.893 219 E CA -0.955 55.579 56.400 0.224 0.000 0.761 219 E CB 1.432 31.196 29.700 0.106 0.000 1.133 219 E HN 0.336 nan 8.360 nan 0.000 0.409 220 I N 3.239 123.784 120.570 -0.041 0.000 2.683 220 I HA -0.104 4.066 4.170 0.000 0.000 0.286 220 I C 0.810 176.761 176.117 -0.278 0.000 1.175 220 I CA 0.305 61.365 61.300 -0.399 0.000 1.429 220 I CB 0.557 38.265 38.000 -0.486 0.000 1.371 220 I HN 0.483 nan 8.210 nan 0.000 0.569 221 V N 5.768 125.485 119.914 -0.329 0.000 3.359 221 V HA 0.223 4.343 4.120 0.000 0.000 0.245 221 V C 0.543 176.465 176.094 -0.287 0.000 1.247 221 V CA 0.409 62.517 62.300 -0.319 0.000 1.145 221 V CB 0.368 31.864 31.823 -0.544 0.000 0.906 221 V HN 0.791 nan 8.190 nan 0.000 0.464 222 R N -0.623 119.707 120.500 -0.284 0.000 2.692 222 R HA 0.559 4.899 4.340 0.000 0.000 0.269 222 R C -2.145 173.984 176.300 -0.284 0.000 1.030 222 R CA -0.609 55.300 56.100 -0.318 0.000 0.882 222 R CB 2.082 32.145 30.300 -0.395 0.000 1.250 222 R HN 0.131 nan 8.270 nan 0.000 0.465 223 I N 2.571 122.951 120.570 -0.317 0.000 2.439 223 I HA 0.328 4.498 4.170 0.000 0.000 0.283 223 I C -1.112 174.948 176.117 -0.095 0.000 1.023 223 I CA -0.573 60.663 61.300 -0.107 0.000 1.100 223 I CB 1.319 39.260 38.000 -0.099 0.000 1.238 223 I HN 0.492 nan 8.210 nan 0.000 0.445 224 W N 6.980 128.352 121.300 0.121 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 0.206 0.000 1.157 224 W CA -0.412 57.045 57.345 0.186 0.000 1.240 224 W CB 1.015 30.584 29.460 0.183 0.000 1.199 224 W HN 0.094 nan 8.180 nan 0.000 0.579 225 I N 3.022 123.783 120.570 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 1.627 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 8.694 127.049 118.700 -0.576 0.000 2.500 226 N HA 0.274 5.014 4.740 0.000 0.000 0.236 226 N C -1.607 173.712 175.510 -0.318 0.000 1.022 226 N CA -2.205 50.428 53.050 -0.695 0.000 0.935 226 N CB 1.255 39.088 38.487 -1.091 0.000 1.147 226 N HN 0.274 nan 8.380 nan 0.000 0.512 227 P HA -0.130 nan 4.420 nan 0.000 0.218 227 P C 0.055 177.389 177.300 0.056 0.000 1.148 227 P CA 1.207 64.303 63.100 -0.007 0.000 0.822 227 P CB 0.343 32.148 31.700 0.176 0.000 0.784 228 N N -0.819 117.901 118.700 0.033 0.000 2.449 228 N HA -0.020 4.720 4.740 0.000 0.000 0.191 228 N C 0.432 175.921 175.510 -0.035 0.000 1.161 228 N CA -0.102 52.953 53.050 0.010 0.000 0.863 228 N CB -0.579 37.925 38.487 0.029 0.000 0.980 228 N HN 0.167 nan 8.380 nan 0.000 0.458 229 F N 1.767 121.616 119.950 -0.168 0.000 2.607 229 F HA -0.075 4.452 4.527 0.000 0.000 0.374 229 F C 1.754 177.468 175.800 -0.143 0.000 1.104 229 F CA -0.653 57.246 58.000 -0.169 0.000 1.296 229 F CB 0.579 39.499 39.000 -0.135 0.000 1.085 229 F HN -0.131 nan 8.300 nan 0.000 0.584 230 I N 3.401 123.332 120.570 -1.065 0.000 2.229 230 I HA -0.325 3.845 4.170 0.000 0.000 0.250 230 I C 0.806 176.550 176.117 -0.622 0.000 1.096 230 I CA 1.756 62.543 61.300 -0.854 0.000 1.358 230 I CB -0.608 36.850 38.000 -0.903 0.000 1.047 230 I HN 0.662 nan 8.210 nan 0.000 0.422 231 N N -0.297 117.951 118.700 -0.752 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 0.061 0.000 1.396 231 N CA -2.213 50.698 53.050 -0.232 0.000 0.823 231 N CB 0.770 39.163 38.487 -0.158 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 0.131 0.000 1.144 232 P CA 0.941 64.129 63.100 0.146 0.000 0.800 232 P CB 0.226 31.982 31.700 0.093 0.000 0.772 233 S N -0.323 115.425 115.700 0.081 0.000 2.419 233 S HA -0.166 4.304 4.470 0.000 0.000 0.235 233 S C 1.835 176.480 174.600 0.075 0.000 1.019 233 S CA 2.055 60.293 58.200 0.063 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 -0.876 113.738 114.554 0.099 0.000 3.086 234 T HA 0.326 4.676 4.350 0.000 0.000 0.250 234 T C 1.623 176.370 174.700 0.078 0.000 1.074 234 T CA -0.022 62.123 62.100 0.075 0.000 0.988 234 T CB -0.473 68.423 68.868 0.046 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 0.123 0.000 2.263 235 L HA -0.111 4.229 4.340 0.000 0.000 0.216 235 L C 2.668 179.613 176.870 0.126 0.000 1.111 235 L CA 1.207 56.115 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 0.496 119.263 118.700 0.112 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 0.078 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 -0.096 120.341 120.400 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 0.170 54.206 54.000 0.060 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 1.051 177.224 176.094 0.131 0.000 1.007 238 V CA -0.112 62.255 62.300 0.112 0.000 1.102 238 V CB -0.566 31.320 31.823 0.106 0.000 1.035 238 V HN 0.178 nan 8.190 nan 0.000 0.473 239 S N 4.156 119.949 115.700 0.155 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 0.174 0.000 1.336 239 S CA 0.044 58.336 58.200 0.154 0.000 0.993 239 S CB 1.539 64.845 63.200 0.177 0.000 0.923 239 S HN 1.517 nan 8.310 nan 0.000 0.567 240 G N -0.228 108.633 108.800 0.101 0.000 2.347 240 G HA2 0.446 4.406 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 -3.488 171.373 174.900 -0.064 0.000 1.481 240 G CA -1.105 43.982 45.100 -0.023 0.000 0.914 240 G HN 0.669 nan 8.290 nan 0.000 0.638 241 P HA 0.377 nan 4.420 nan 0.000 0.269 241 P C 0.330 177.578 177.300 -0.086 0.000 1.215 241 P CA -0.157 62.884 63.100 -0.098 0.000 0.780 241 P CB 0.693 32.312 31.700 -0.136 0.000 0.898 242 S N 1.284 116.952 115.700 -0.053 0.000 2.601 242 S HA 0.232 4.702 4.470 0.000 0.000 0.271 242 S C 0.445 175.012 174.600 -0.055 0.000 1.305 242 S CA -0.700 57.473 58.200 -0.044 0.000 1.022 242 S CB 0.240 63.425 63.200 -0.024 0.000 0.940 242 S HN 0.559 nan 8.310 nan 0.000 0.525 243 N N -0.318 118.350 118.700 -0.053 0.000 2.818 243 N HA -0.135 4.605 4.740 0.000 0.000 0.250 243 N C -1.124 174.338 175.510 -0.079 0.000 1.108 243 N CA 0.782 53.799 53.050 -0.056 0.000 0.745 243 N CB -1.219 37.241 38.487 -0.044 0.000 1.104 243 N HN 0.732 nan 8.380 nan 0.000 0.557 244 I N 1.144 121.653 120.570 -0.102 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 -0.146 0.000 1.023 244 I CA -0.757 60.458 61.300 -0.142 0.000 1.100 244 I CB 1.745 39.628 38.000 -0.194 0.000 1.238 244 I HN 0.018 nan 8.210 nan 0.000 0.445 245 S N 4.515 120.127 115.700 -0.146 0.000 2.885 245 S HA -0.097 4.373 4.470 0.000 0.000 0.334 245 S C 0.096 174.587 174.600 -0.181 0.000 1.224 245 S CA -0.165 57.946 58.200 -0.149 0.000 1.080 245 S CB 0.147 63.249 63.200 -0.162 0.000 0.801 245 S HN 0.669 nan 8.310 nan 0.000 0.510 246 K N 3.824 124.157 120.400 -0.110 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 -0.011 0.000 1.137 246 K CA -0.490 55.759 56.287 -0.064 0.000 1.082 246 K CB 0.056 32.563 32.500 0.013 0.000 1.731 246 K HN 0.617 nan 8.250 nan 0.000 0.392 247 V N 3.124 122.939 119.914 -0.165 0.000 2.924 247 V HA 0.144 4.264 4.120 0.000 0.000 0.305 247 V C 0.098 176.322 176.094 0.217 0.000 1.073 247 V CA -0.236 62.006 62.300 -0.097 0.000 1.098 247 V CB 0.422 31.916 31.823 -0.548 0.000 1.000 247 V HN 0.395 nan 8.190 nan 0.000 0.484 248 F N 2.394 122.432 119.950 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 57.089 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 6.546 128.112 121.300 0.443 0.000 2.158 249 W HA 0.344 5.004 4.660 0.000 0.000 0.339 249 W C -0.641 176.123 176.519 0.410 0.000 1.294 249 W CA 0.345 57.999 57.345 0.515 0.000 1.231 249 W CB 0.255 30.060 29.460 0.576 0.000 1.143 249 W HN 0.642 nan 8.180 nan 0.000 0.571 250 H N 1.657 120.329 119.070 -0.662 0.000 2.974 250 H HA 0.322 4.878 4.556 0.000 0.000 0.366 250 H C -0.852 173.598 175.328 -1.464 0.000 1.155 250 H CA -1.332 54.206 56.048 -0.850 0.000 1.186 250 H CB 0.790 30.401 29.762 -0.252 0.000 1.799 250 H HN 0.552 nan 8.280 nan 0.000 0.541 251 E N 1.760 121.319 120.200 -1.068 0.000 2.565 251 E HA -0.175 4.175 4.350 0.000 0.000 0.268 251 E C -0.024 176.464 176.600 -0.188 0.000 1.000 251 E CA 0.681 56.746 56.400 -0.559 0.000 0.964 251 E CB 0.146 29.762 29.700 -0.141 0.000 0.955 251 E HN 0.786 nan 8.360 nan 0.000 0.459 252 N N 1.720 120.412 118.700 -0.014 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 54.057 53.050 0.053 0.000 0.732 252 N CB -1.251 37.270 38.487 0.055 0.000 1.107 252 N HN 0.572 nan 8.380 nan 0.000 0.559 253 H N 1.519 120.448 119.070 -0.234 0.000 3.115 253 H HA 0.001 4.557 4.556 0.000 0.000 0.324 253 H C 1.628 176.953 175.328 -0.005 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 -0.534 0.000 1.351 253 H HN 0.307 nan 8.280 nan 0.000 0.592 254 S N 3.133 118.985 115.700 0.255 0.000 2.383 254 S HA -0.161 4.309 4.470 0.000 0.000 0.229 254 S C 0.970 175.798 174.600 0.379 0.000 1.030 254 S CA 1.616 59.982 58.200 0.277 0.000 1.002 254 S CB 0.006 63.310 63.200 0.175 0.000 0.829 254 S HN 0.794 nan 8.310 nan 0.000 0.467 255 E N 0.342 120.914 120.200 0.620 0.000 2.499 255 E HA 0.293 4.643 4.350 0.000 0.000 0.199 255 E C 1.018 177.855 176.600 0.395 0.000 1.016 255 E CA 0.139 56.813 56.400 0.457 0.000 0.933 255 E CB 0.464 30.433 29.700 0.448 0.000 1.050 255 E HN 0.609 nan 8.360 nan 0.000 0.462 256 G N 1.095 109.979 108.800 0.139 0.000 3.448 256 G HA2 -0.039 3.921 3.960 0.000 0.000 0.261 256 G HA3 -0.039 3.921 3.960 0.000 0.000 0.261 256 G C 0.615 175.420 174.900 -0.158 0.000 1.173 256 G CA -0.216 44.670 45.100 -0.357 0.000 0.835 256 G HN 0.086 nan 8.290 nan 0.000 0.534 257 N N 0.596 119.325 118.700 0.048 0.000 2.377 257 N HA 0.023 4.763 4.740 0.000 0.000 0.259 257 N C -0.792 174.825 175.510 0.178 0.000 1.332 257 N CA -0.280 52.818 53.050 0.079 0.000 0.877 257 N CB 0.288 38.855 38.487 0.133 0.000 1.299 257 N HN 0.031 nan 8.380 nan 0.000 0.501 258 N N 2.065 120.901 118.700 0.228 0.000 2.420 258 N HA 0.211 4.951 4.740 0.000 0.000 0.262 258 N C 0.113 175.757 175.510 0.223 0.000 1.144 258 N CA 0.297 53.509 53.050 0.270 0.000 0.952 258 N CB 0.905 39.596 38.487 0.340 0.000 1.081 258 N HN 0.430 nan 8.380 nan 0.000 0.480 259 M N -1.383 118.271 119.600 0.090 0.000 2.682 259 M HA 0.479 4.959 4.480 0.000 0.000 0.272 259 M C -1.700 174.515 176.300 -0.141 0.000 1.232 259 M CA -1.021 54.252 55.300 -0.045 0.000 0.849 259 M CB 1.595 34.087 32.600 -0.179 0.000 1.695 259 M HN -0.115 nan 8.290 nan 0.000 0.481 260 D N 2.304 122.646 120.400 -0.098 0.000 2.472 260 D HA 0.054 4.694 4.640 0.000 0.000 0.237 260 D C 1.200 177.438 176.300 -0.104 0.000 1.141 260 D CA 0.931 54.902 54.000 -0.047 0.000 0.875 260 D CB 1.353 42.169 40.800 0.026 0.000 1.192 260 D HN 0.846 nan 8.370 nan 0.000 0.450 261 S N 2.551 118.284 115.700 0.055 0.000 2.389 261 S HA -0.367 4.103 4.470 0.000 0.000 0.231 261 S C 1.742 176.409 174.600 0.110 0.000 1.052 261 S CA 1.725 60.033 58.200 0.179 0.000 1.053 261 S CB -0.227 63.074 63.200 0.167 0.000 0.886 261 S HN 0.444 nan 8.310 nan 0.000 0.456 262 K N 2.131 122.583 120.400 0.087 0.000 2.089 262 K HA -0.049 4.271 4.320 0.000 0.000 0.210 262 K C 2.043 178.717 176.600 0.124 0.000 1.048 262 K CA 1.809 58.178 56.287 0.136 0.000 0.926 262 K CB -1.378 31.224 32.500 0.170 0.000 0.714 262 K HN 0.500 nan 8.250 nan 0.000 0.448 263 G N -1.388 107.355 108.800 -0.096 0.000 2.708 263 G HA2 -0.132 3.828 3.960 0.000 0.000 0.210 263 G HA3 -0.132 3.828 3.960 0.000 0.000 0.210 263 G C 0.837 175.576 174.900 -0.267 0.000 1.141 263 G CA 0.305 45.146 45.100 -0.432 0.000 0.788 263 G HN 0.268 nan 8.290 nan 0.000 0.531 264 F N 0.564 120.505 119.950 -0.015 0.000 2.656 264 F HA 0.370 4.897 4.527 0.000 0.000 0.291 264 F C 1.448 177.256 175.800 0.013 0.000 1.122 264 F CA -1.231 56.766 58.000 -0.005 0.000 1.427 264 F CB 0.176 39.179 39.000 0.005 0.000 1.125 264 F HN -0.011 nan 8.300 nan 0.000 0.583 265 I N 2.146 122.831 120.570 0.191 0.000 2.329 265 I HA 0.006 4.176 4.170 0.000 0.000 0.295 265 I C 0.881 177.062 176.117 0.105 0.000 1.109 265 I CA 0.071 61.448 61.300 0.129 0.000 1.297 265 I CB 0.380 38.442 38.000 0.103 0.000 1.433 265 I HN 0.071 nan 8.210 nan 0.000 0.509 266 L N 3.903 125.182 121.223 0.094 0.000 2.465 266 L HA -0.094 4.246 4.340 0.000 0.000 0.224 266 L C 1.634 178.540 176.870 0.060 0.000 1.145 266 L CA 0.660 55.544 54.840 0.074 0.000 0.834 266 L CB -0.421 41.678 42.059 0.067 0.000 0.944 266 L HN 0.566 nan 8.230 nan 0.000 0.451 267 D N 0.377 120.811 120.400 0.057 0.000 2.178 267 D HA 0.011 4.651 4.640 0.000 0.000 0.202 267 D C 0.961 177.290 176.300 0.049 0.000 0.974 267 D CA 0.873 54.901 54.000 0.046 0.000 0.841 267 D CB 0.082 40.906 40.800 0.040 0.000 0.953 267 D HN 0.235 nan 8.370 nan 0.000 0.478 268 L N 1.012 122.271 121.223 0.060 0.000 2.379 268 L HA 0.299 4.639 4.340 0.000 0.000 0.269 268 L C 0.230 177.149 176.870 0.082 0.000 1.084 268 L CA -0.754 54.124 54.840 0.063 0.000 0.802 268 L CB 0.843 42.942 42.059 0.066 0.000 1.175 268 L HN -0.286 nan 8.230 nan 0.000 0.448 269 D N -0.286 120.159 120.400 0.075 0.000 2.229 269 D HA 0.280 4.920 4.640 0.000 0.000 0.249 269 D C -1.150 175.227 176.300 0.128 0.000 1.027 269 D CA -0.049 54.010 54.000 0.098 0.000 0.923 269 D CB 1.522 42.363 40.800 0.068 0.000 1.174 269 D HN 0.264 nan 8.370 nan 0.000 0.443 270 Y N 1.672 121.980 120.300 0.012 0.000 2.356 270 Y HA 0.202 4.752 4.550 0.000 0.000 0.334 270 Y C -0.157 175.763 175.900 0.032 0.000 0.958 270 Y CA -0.932 57.175 58.100 0.010 0.000 1.196 270 Y CB 0.720 39.181 38.460 0.001 0.000 1.137 270 Y HN 0.150 nan 8.280 nan 0.000 0.485 271 N N 4.908 123.475 118.700 -0.221 0.000 2.399 271 N HA -0.000 4.740 4.740 0.000 0.000 0.259 271 N C 0.615 176.062 175.510 -0.105 0.000 1.160 271 N CA 0.076 53.080 53.050 -0.076 0.000 0.946 271 N CB 0.767 39.243 38.487 -0.019 0.000 1.156 271 N HN 0.851 nan 8.380 nan 0.000 0.489 272 Q N 1.568 121.438 119.800 0.117 0.000 2.398 272 Q HA 0.034 4.374 4.340 0.000 0.000 0.204 272 Q C -0.501 175.630 176.000 0.218 0.000 0.932 272 Q CA 0.660 56.621 55.803 0.263 0.000 0.916 272 Q CB 0.260 29.186 28.738 0.313 0.000 1.024 272 Q HN 0.392 nan 8.270 nan 0.000 0.504 273 D N 0.330 120.832 120.400 0.169 0.000 2.339 273 D HA 0.062 4.702 4.640 0.000 0.000 0.217 273 D C 0.965 177.353 176.300 0.147 0.000 1.050 273 D CA -0.181 53.908 54.000 0.148 0.000 0.856 273 D CB -0.176 40.708 40.800 0.140 0.000 0.922 273 D HN 0.188 nan 8.370 nan 0.000 0.518 274 F N 1.905 121.880 119.950 0.041 0.000 2.065 274 F HA -0.207 4.320 4.527 0.000 0.000 0.298 274 F C 1.535 177.428 175.800 0.156 0.000 1.112 274 F CA 1.502 59.539 58.000 0.062 0.000 1.212 274 F CB 0.265 39.260 39.000 -0.007 0.000 0.975 274 F HN -0.118 nan 8.300 nan 0.000 0.476 275 D N -0.255 120.357 120.400 0.352 0.000 2.363 275 D HA -0.058 4.582 4.640 0.000 0.000 0.226 275 D C 1.680 178.183 176.300 0.338 0.000 1.020 275 D CA 0.505 54.679 54.000 0.289 0.000 0.892 275 D CB 0.165 41.159 40.800 0.323 0.000 0.900 275 D HN 0.348 nan 8.370 nan 0.000 0.531 276 M N -0.204 119.531 119.600 0.224 0.000 2.333 276 M HA 0.088 4.568 4.480 0.000 0.000 0.257 276 M C 0.079 176.330 176.300 -0.083 0.000 1.078 276 M CA -0.354 54.986 55.300 0.066 0.000 1.005 276 M CB -0.156 32.468 32.600 0.040 0.000 1.444 276 M HN -0.158 nan 8.290 nan 0.000 0.496 277 F N 1.516 121.361 119.950 -0.176 0.000 2.472 277 F HA 0.413 4.940 4.527 0.000 0.000 0.364 277 F C 1.411 177.134 175.800 -0.130 0.000 1.090 277 F CA -0.730 57.113 58.000 -0.262 0.000 1.188 277 F CB 0.584 39.373 39.000 -0.353 0.000 1.105 277 F HN 0.237 nan 8.300 nan 0.000 0.536 278 A N 7.670 130.301 122.820 -0.314 0.000 1.906 278 A HA -0.244 4.076 4.320 0.000 0.000 0.222 278 A C -0.602 176.866 177.584 -0.193 0.000 1.282 278 A CA 2.370 54.255 52.037 -0.253 0.000 0.675 278 A CB -2.345 16.481 19.000 -0.289 0.000 0.838 278 A HN 0.678 nan 8.150 nan 0.000 0.469 279 P HA -0.045 nan 4.420 nan 0.000 0.225 279 P C 0.305 177.423 177.300 -0.304 0.000 1.148 279 P CA 0.997 63.851 63.100 -0.410 0.000 0.779 279 P CB -0.179 31.189 31.700 -0.552 0.000 0.780 280 N N -0.499 117.991 118.700 -0.350 0.000 2.314 280 N HA 0.207 4.947 4.740 0.000 0.000 0.200 280 N C 0.902 175.975 175.510 -0.728 0.000 1.135 280 N CA 0.407 53.239 53.050 -0.363 0.000 0.835 280 N CB 0.391 38.618 38.487 -0.434 0.000 0.989 280 N HN 0.156 nan 8.380 nan 0.000 0.478 281 G N -0.237 107.984 108.800 -0.965 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 43.358 45.100 -1.779 0.000 0.803 281 G HN 0.156 nan 8.290 nan 0.000 0.482 282 E N -1.763 117.510 120.200 -1.546 0.000 2.427 282 E HA 0.335 4.685 4.350 0.000 0.000 0.279 282 E C -1.576 174.647 176.600 -0.629 0.000 1.120 282 E CA -1.037 54.890 56.400 -0.788 0.000 0.869 282 E CB 0.973 30.519 29.700 -0.258 0.000 1.393 282 E HN 0.424 nan 8.360 nan 0.000 0.443 283 I N 2.903 123.346 120.570 -0.212 0.000 2.278 283 I HA 0.144 4.314 4.170 0.000 0.000 0.296 283 I C -1.316 174.738 176.117 -0.104 0.000 1.121 283 I CA -1.789 59.456 61.300 -0.092 0.000 1.267 283 I CB 0.628 38.644 38.000 0.027 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 -0.329 176.933 177.300 -0.064 0.000 1.153 284 P CA 1.579 64.615 63.100 -0.106 0.000 0.858 284 P CB 0.009 31.639 31.700 -0.117 0.000 0.789 285 N N -2.984 115.690 118.700 -0.043 0.000 3.378 285 N HA 0.148 4.888 4.740 0.000 0.000 0.294 285 N C -0.616 174.888 175.510 -0.009 0.000 1.544 285 N CA -0.739 52.297 53.050 -0.025 0.000 0.872 285 N CB -0.522 37.952 38.487 -0.022 0.000 1.670 285 N HN -0.366 nan 8.380 nan 0.000 0.551 286 N N -1.086 117.613 118.700 -0.002 0.000 2.282 286 N HA 0.248 4.988 4.740 0.000 0.000 0.240 286 N C -1.059 174.458 175.510 0.012 0.000 1.182 286 N CA -0.327 52.727 53.050 0.007 0.000 0.874 286 N CB -0.320 38.173 38.487 0.010 0.000 1.126 286 N HN 0.418 nan 8.380 nan 0.000 0.516 287 N N 0.675 119.381 118.700 0.010 0.000 2.415 287 N HA 0.147 4.887 4.740 0.000 0.000 0.248 287 N C 0.622 176.147 175.510 0.024 0.000 1.271 287 N CA -0.022 53.038 53.050 0.017 0.000 0.913 287 N CB 1.203 39.698 38.487 0.014 0.000 1.129 287 N HN 0.088 nan 8.380 nan 0.000 0.444 288 L N 0.744 121.986 121.223 0.032 0.000 2.475 288 L HA 0.199 4.539 4.340 0.000 0.000 0.250 288 L C 0.501 177.399 176.870 0.048 0.000 1.224 288 L CA -0.579 54.286 54.840 0.042 0.000 0.821 288 L CB 0.125 42.213 42.059 0.049 0.000 1.141 288 L HN 0.226 nan 8.230 nan 0.000 0.494 289 L N 0.000 121.259 121.223 0.060 0.000 2.949 289 L HA 0.000 4.340 4.340 0.000 0.000 0.249 289 L CA 0.000 54.887 54.840 0.078 0.000 0.813 289 L CB 0.000 42.119 42.059 0.101 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502