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 3h7k_1_A DATA FIRST_RESID 1 DATA SEQUENCE SEESRESPAE HGYYXPAEWD SHAQTWIGWP ERQDNWRHNA LPAQRVFAGV DATA SEQUENCE AKAISKFEPV TVCASPAQWE NARKQLPEDI RVVEXSXNDS WFRDSGPTFI DATA SEQUENCE VRKXXXXXXX XXRNIAGIDW NFNAWGGAND GCYNDWSHDL LVSRKILALE DATA SEQUENCE RIPRFQHSXI LEGGSIHVDG EGTCLVTEEC LLNKNRNPHX SKEQIEEELK DATA SEQUENCE KYLGVQSFIW LPRGLYGDED TNGHIDNXCC FARPGVVLLS WTDDETDPQY DATA SEQUENCE ERSVEALSVL SNSIDARGRK IQVIKLYIPE PLYXTEEESS GITQDGEAIP DATA SEQUENCE RLAGTRLAAS YVNFYIANGG IIAPQFGDPI RDKEAIRVLS DTFPHHSVVG DATA SEQUENCE IENAREIVLA GGNIHXITQQ QPAEPT 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.618 174.600 0.030 0.000 1.055 1 S CA 0.000 58.218 58.200 0.029 0.000 1.107 1 S CB 0.000 63.224 63.200 0.039 0.000 0.593 2 E N 0.824 121.033 120.200 0.015 0.000 2.446 2 E HA 0.546 4.895 4.350 -0.002 0.000 0.251 2 E C -0.611 175.982 176.600 -0.013 0.000 1.087 2 E CA -1.056 55.349 56.400 0.009 0.000 0.937 2 E CB 0.844 30.547 29.700 0.005 0.000 1.254 2 E HN 0.717 nan 8.360 nan 0.000 0.479 3 E N 0.143 120.322 120.200 -0.035 0.000 2.222 3 E HA 0.287 4.636 4.350 -0.002 0.000 0.272 3 E C -0.937 175.656 176.600 -0.010 0.000 0.982 3 E CA -0.508 55.837 56.400 -0.091 0.000 0.842 3 E CB 1.569 31.145 29.700 -0.206 0.000 1.144 3 E HN 0.192 nan 8.360 nan 0.000 0.397 4 S N 1.247 116.973 115.700 0.043 0.000 2.558 4 S HA -0.084 4.384 4.470 -0.002 0.000 0.287 4 S C 1.355 176.012 174.600 0.095 0.000 1.321 4 S CA -0.005 58.240 58.200 0.076 0.000 1.048 4 S CB 0.343 63.647 63.200 0.173 0.000 0.844 4 S HN 0.598 nan 8.310 nan 0.000 0.512 5 R N 1.484 122.024 120.500 0.066 0.000 2.148 5 R HA 0.055 4.394 4.340 -0.002 0.000 0.227 5 R C -0.103 176.269 176.300 0.121 0.000 1.103 5 R CA 1.004 57.149 56.100 0.076 0.000 0.983 5 R CB -0.030 30.301 30.300 0.052 0.000 0.874 5 R HN 0.566 nan 8.270 nan 0.000 0.451 6 E N 0.907 121.215 120.200 0.180 0.000 2.317 6 E HA 0.226 4.575 4.350 -0.002 0.000 0.270 6 E C -1.165 175.605 176.600 0.284 0.000 0.885 6 E CA -0.748 55.795 56.400 0.240 0.000 0.760 6 E CB 2.194 32.109 29.700 0.358 0.000 1.227 6 E HN 0.272 nan 8.360 nan 0.000 0.434 7 S N 1.363 117.146 115.700 0.139 0.000 2.632 7 S HA 0.281 4.750 4.470 -0.002 0.000 0.267 7 S C -1.930 172.483 174.600 -0.312 0.000 1.276 7 S CA -1.096 56.977 58.200 -0.210 0.000 0.998 7 S CB 1.203 64.298 63.200 -0.175 0.000 0.953 7 S HN 0.211 nan 8.310 nan 0.000 0.547 8 P HA -0.103 nan 4.420 nan 0.000 0.216 8 P C 1.604 178.833 177.300 -0.119 0.000 1.153 8 P CA 2.170 64.752 63.100 -0.864 0.000 0.858 8 P CB -0.280 30.819 31.700 -1.001 0.000 0.789 9 A N -0.188 122.555 122.820 -0.130 0.000 1.972 9 A HA -0.236 4.083 4.320 -0.002 0.000 0.219 9 A C 2.042 179.641 177.584 0.025 0.000 1.169 9 A CA 1.654 53.692 52.037 0.002 0.000 0.635 9 A CB -1.214 17.794 19.000 0.013 0.000 0.810 9 A HN 0.222 nan 8.150 nan 0.000 0.446 10 E N -1.029 119.188 120.200 0.028 0.000 2.338 10 E HA -0.131 4.218 4.350 -0.002 0.000 0.197 10 E C 0.997 177.523 176.600 -0.123 0.000 1.007 10 E CA 0.835 57.222 56.400 -0.022 0.000 0.849 10 E CB -0.131 29.563 29.700 -0.009 0.000 0.774 10 E HN 0.735 nan 8.360 nan 0.000 0.506 11 H N -1.199 117.931 119.070 0.099 0.000 2.549 11 H HA 0.183 4.738 4.556 -0.002 0.000 0.279 11 H C 1.081 176.364 175.328 -0.076 0.000 1.018 11 H CA 0.614 56.728 56.048 0.111 0.000 1.175 11 H CB 1.246 31.238 29.762 0.383 0.000 1.485 11 H HN 0.304 nan 8.280 nan 0.000 0.543 12 G N 0.810 109.617 108.800 0.012 0.000 2.141 12 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.242 12 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.242 12 G C -0.347 174.524 174.900 -0.049 0.000 0.982 12 G CA -0.148 44.917 45.100 -0.057 0.000 0.662 12 G HN 0.317 nan 8.290 nan 0.000 0.527 13 Y N -0.143 120.205 120.300 0.081 0.000 2.316 13 Y HA 0.635 5.184 4.550 -0.002 0.000 0.324 13 Y C 0.734 176.714 175.900 0.133 0.000 1.267 13 Y CA 0.191 58.329 58.100 0.063 0.000 1.311 13 Y CB 0.853 39.263 38.460 -0.083 0.000 1.267 13 Y HN 0.505 nan 8.280 nan 0.000 0.516 17 A N 0.144 122.772 122.820 -0.320 0.000 2.425 17 A HA 0.202 4.521 4.320 -0.002 0.000 0.242 17 A C 1.312 178.564 177.584 -0.552 0.000 1.077 17 A CA 0.519 52.111 52.037 -0.742 0.000 0.781 17 A CB 0.148 18.071 19.000 -1.794 0.000 1.020 17 A HN 0.731 nan 8.150 nan 0.000 0.494 18 E N 0.511 120.481 120.200 -0.383 0.000 2.209 18 E HA -0.213 4.136 4.350 -0.002 0.000 0.196 18 E C 1.162 177.818 176.600 0.094 0.000 0.993 18 E CA 1.987 58.394 56.400 0.012 0.000 0.819 18 E CB -0.155 29.646 29.700 0.169 0.000 0.745 18 E HN 0.904 nan 8.360 nan 0.000 0.477 19 W N 0.723 122.115 121.300 0.153 0.000 3.180 19 W HA 0.255 4.913 4.660 -0.002 0.000 0.254 19 W C -0.035 176.528 176.519 0.073 0.000 1.318 19 W CA -0.503 56.901 57.345 0.097 0.000 1.608 19 W CB -0.200 29.363 29.460 0.172 0.000 1.124 19 W HN -0.238 nan 8.180 nan 0.000 0.694 20 D N 0.859 121.284 120.400 0.043 0.000 2.377 20 D HA 0.063 4.702 4.640 -0.002 0.000 0.245 20 D C 0.180 176.511 176.300 0.051 0.000 1.196 20 D CA -0.235 53.825 54.000 0.101 0.000 0.962 20 D CB 1.122 41.946 40.800 0.040 0.000 1.127 20 D HN -0.137 nan 8.370 nan 0.000 0.471 21 S N -0.344 115.392 115.700 0.059 0.000 2.549 21 S HA 0.056 4.525 4.470 -0.002 0.000 0.286 21 S C -0.526 174.148 174.600 0.124 0.000 1.314 21 S CA -0.083 58.129 58.200 0.019 0.000 1.062 21 S CB -0.120 63.105 63.200 0.041 0.000 0.865 21 S HN 0.288 nan 8.310 nan 0.000 0.498 22 H N 2.292 121.382 119.070 0.033 0.000 2.479 22 H HA 0.523 5.078 4.556 -0.002 0.000 0.335 22 H C 0.961 176.295 175.328 0.011 0.000 1.142 22 H CA -0.586 55.474 56.048 0.020 0.000 1.234 22 H CB 1.480 31.272 29.762 0.050 0.000 1.503 22 H HN 0.741 nan 8.280 nan 0.000 0.510 23 A N 2.174 125.062 122.820 0.114 0.000 1.975 23 A HA -0.010 4.309 4.320 -0.002 0.000 0.215 23 A C 0.674 178.281 177.584 0.038 0.000 1.170 23 A CA 1.022 53.090 52.037 0.051 0.000 0.656 23 A CB 0.103 19.107 19.000 0.006 0.000 0.821 23 A HN 0.813 nan 8.150 nan 0.000 0.449 24 Q N -3.049 116.768 119.800 0.027 0.000 2.874 24 Q HA 0.414 4.753 4.340 -0.002 0.000 0.303 24 Q C -1.733 174.256 176.000 -0.019 0.000 0.876 24 Q CA -0.746 55.042 55.803 -0.025 0.000 0.765 24 Q CB 0.454 29.088 28.738 -0.172 0.000 1.478 24 Q HN -0.009 nan 8.270 nan 0.000 0.434 25 T N 0.892 115.415 114.554 -0.051 0.000 2.856 25 T HA 0.590 4.939 4.350 -0.002 0.000 0.283 25 T C -1.531 173.076 174.700 -0.156 0.000 1.008 25 T CA -0.313 61.802 62.100 0.026 0.000 0.997 25 T CB 0.525 69.480 68.868 0.146 0.000 0.992 25 T HN 0.394 nan 8.240 nan 0.000 0.454 26 W N 2.569 123.928 121.300 0.098 0.000 2.496 26 W HA 0.765 5.423 4.660 -0.002 0.000 0.327 26 W C -0.328 176.292 176.519 0.168 0.000 1.086 26 W CA -0.655 56.807 57.345 0.195 0.000 1.222 26 W CB 0.794 30.451 29.460 0.329 0.000 1.304 26 W HN 0.374 nan 8.180 nan 0.000 0.547 27 I N 2.092 122.830 120.570 0.279 0.000 2.752 27 I HA 0.552 4.721 4.170 -0.002 0.000 0.295 27 I C 0.506 176.372 176.117 -0.418 0.000 1.219 27 I CA -0.910 60.373 61.300 -0.028 0.000 1.030 27 I CB 1.943 39.928 38.000 -0.023 0.000 1.259 27 I HN 0.536 nan 8.210 nan 0.000 0.423 28 G N 3.204 111.460 108.800 -0.907 0.000 2.557 28 G HA2 0.408 4.366 3.960 -0.002 0.000 0.302 28 G HA3 0.408 4.366 3.960 -0.002 0.000 0.302 28 G C -1.883 172.875 174.900 -0.238 0.000 1.311 28 G CA -0.410 44.075 45.100 -1.026 0.000 1.030 28 G HN 0.663 nan 8.290 nan 0.000 0.509 29 W N 1.387 122.397 121.300 -0.483 0.000 2.781 29 W HA 0.450 5.109 4.660 -0.002 0.000 0.333 29 W C -2.638 173.440 176.519 -0.735 0.000 1.047 29 W CA -2.164 54.833 57.345 -0.580 0.000 1.236 29 W CB 2.563 31.805 29.460 -0.363 0.000 1.394 29 W HN 0.336 nan 8.180 nan 0.000 0.466 30 P HA 0.143 nan 4.420 nan 0.000 0.277 30 P C -0.309 176.320 177.300 -1.119 0.000 1.240 30 P CA 0.516 62.636 63.100 -1.635 0.000 0.798 30 P CB 2.134 32.103 31.700 -2.885 0.000 0.979 31 E N 1.286 121.122 120.200 -0.607 0.000 2.521 31 E HA 0.013 4.362 4.350 -0.002 0.000 0.199 31 E C 0.043 176.652 176.600 0.015 0.000 1.006 31 E CA -0.402 55.851 56.400 -0.246 0.000 1.630 31 E CB -0.131 29.509 29.700 -0.100 0.000 2.725 31 E HN 0.392 nan 8.360 nan 0.000 1.103 32 R N 1.744 122.360 120.500 0.192 0.000 2.442 32 R HA 0.181 4.520 4.340 -0.002 0.000 0.291 32 R C 0.326 176.749 176.300 0.205 0.000 1.069 32 R CA 0.001 56.212 56.100 0.185 0.000 1.022 32 R CB 0.647 31.038 30.300 0.152 0.000 0.976 32 R HN 0.133 nan 8.270 nan 0.000 0.443 33 Q N 1.084 120.950 119.800 0.110 0.000 2.378 33 Q HA -0.110 4.228 4.340 -0.002 0.000 0.205 33 Q C 0.239 176.267 176.000 0.047 0.000 0.954 33 Q CA 1.294 57.145 55.803 0.079 0.000 0.901 33 Q CB 0.226 28.991 28.738 0.045 0.000 0.981 33 Q HN 0.795 nan 8.270 nan 0.000 0.483 34 D N -1.188 119.238 120.400 0.044 0.000 2.328 34 D HA -0.040 4.598 4.640 -0.002 0.000 0.221 34 D C 0.788 177.075 176.300 -0.021 0.000 1.072 34 D CA 0.272 54.281 54.000 0.015 0.000 0.850 34 D CB 0.150 40.970 40.800 0.032 0.000 0.922 34 D HN 0.011 nan 8.370 nan 0.000 0.516 35 N N -1.058 117.608 118.700 -0.057 0.000 2.218 35 N HA 0.088 4.827 4.740 -0.002 0.000 0.224 35 N C -1.239 173.992 175.510 -0.466 0.000 1.248 35 N CA -0.033 52.847 53.050 -0.284 0.000 0.875 35 N CB 0.547 38.816 38.487 -0.363 0.000 1.165 35 N HN 0.080 nan 8.380 nan 0.000 0.485 36 W N 3.539 124.837 121.300 -0.002 0.000 2.499 36 W HA 0.456 5.115 4.660 -0.002 0.000 0.320 36 W C 0.111 176.598 176.519 -0.052 0.000 1.010 36 W CA -1.034 56.292 57.345 -0.032 0.000 1.267 36 W CB 0.914 30.312 29.460 -0.104 0.000 1.316 36 W HN -0.139 nan 8.180 nan 0.000 0.431 37 R N 2.430 123.021 120.500 0.151 0.000 2.784 37 R HA 0.064 4.403 4.340 -0.002 0.000 0.266 37 R C 0.067 176.386 176.300 0.032 0.000 1.044 37 R CA 0.050 56.148 56.100 -0.004 0.000 1.151 37 R CB 0.179 30.475 30.300 -0.007 0.000 1.037 37 R HN 0.673 nan 8.270 nan 0.000 0.478 38 H N 0.498 119.605 119.070 0.061 0.000 2.626 38 H HA -0.177 4.377 4.556 -0.002 0.000 0.317 38 H C -0.046 175.300 175.328 0.030 0.000 1.140 38 H CA 0.992 57.064 56.048 0.041 0.000 1.134 38 H CB -1.395 28.388 29.762 0.035 0.000 1.486 38 H HN 0.972 nan 8.280 nan 0.000 0.417 39 N N -1.083 117.660 118.700 0.072 0.000 2.741 39 N HA -0.231 4.508 4.740 -0.002 0.000 0.250 39 N C 0.908 176.426 175.510 0.013 0.000 1.115 39 N CA 1.937 55.017 53.050 0.050 0.000 0.724 39 N CB -1.091 37.427 38.487 0.052 0.000 1.090 39 N HN 1.159 nan 8.380 nan 0.000 0.558 40 A N -2.856 119.985 122.820 0.034 0.000 3.396 40 A HA -0.304 4.014 4.320 -0.002 0.000 0.267 40 A C 1.459 178.932 177.584 -0.184 0.000 1.139 40 A CA 1.586 53.568 52.037 -0.091 0.000 1.115 40 A CB -1.995 16.816 19.000 -0.314 0.000 1.133 40 A HN 0.728 nan 8.150 nan 0.000 0.920 41 L N 0.180 121.366 121.223 -0.060 0.000 2.056 41 L HA 0.034 4.373 4.340 -0.002 0.000 0.207 41 L C -0.382 176.443 176.870 -0.074 0.000 1.078 41 L CA 3.050 57.847 54.840 -0.073 0.000 0.749 41 L CB -1.044 41.013 42.059 -0.002 0.000 0.901 41 L HN 0.292 nan 8.230 nan 0.000 0.433 42 P HA -0.086 nan 4.420 nan 0.000 0.216 42 P C 1.531 178.822 177.300 -0.016 0.000 1.153 42 P CA 1.882 64.993 63.100 0.019 0.000 0.848 42 P CB -0.142 31.613 31.700 0.091 0.000 0.787 43 A N -0.298 122.489 122.820 -0.055 0.000 1.930 43 A HA -0.236 4.083 4.320 -0.002 0.000 0.217 43 A C 2.238 179.582 177.584 -0.400 0.000 1.175 43 A CA 1.439 53.388 52.037 -0.146 0.000 0.627 43 A CB -1.327 17.526 19.000 -0.246 0.000 0.815 43 A HN 0.164 nan 8.150 nan 0.000 0.443 44 Q N -0.610 118.802 119.800 -0.647 0.000 2.135 44 Q HA -0.191 4.147 4.340 -0.002 0.000 0.204 44 Q C 2.271 178.054 176.000 -0.360 0.000 0.981 44 Q CA 1.712 56.956 55.803 -0.932 0.000 0.856 44 Q CB -0.174 28.044 28.738 -0.866 0.000 0.902 44 Q HN 0.625 nan 8.270 nan 0.000 0.425 45 R N -0.450 119.963 120.500 -0.145 0.000 2.115 45 R HA -0.044 4.295 4.340 -0.002 0.000 0.226 45 R C 2.224 178.539 176.300 0.026 0.000 1.100 45 R CA 0.854 56.949 56.100 -0.009 0.000 0.980 45 R CB 0.007 30.309 30.300 0.004 0.000 0.875 45 R HN 0.093 nan 8.270 nan 0.000 0.445 46 V N 0.354 120.283 119.914 0.025 0.000 2.379 46 V HA -0.190 3.929 4.120 -0.002 0.000 0.245 46 V C 1.845 177.984 176.094 0.076 0.000 1.044 46 V CA 1.533 63.868 62.300 0.058 0.000 1.036 46 V CB -0.499 31.372 31.823 0.080 0.000 0.664 46 V HN 0.106 nan 8.190 nan 0.000 0.453 47 F N 1.209 121.043 119.950 -0.193 0.000 2.091 47 F HA -0.230 4.295 4.527 -0.002 0.000 0.299 47 F C 2.477 178.256 175.800 -0.034 0.000 1.103 47 F CA 1.624 59.516 58.000 -0.180 0.000 1.228 47 F CB -1.067 37.709 39.000 -0.373 0.000 0.984 47 F HN 0.102 nan 8.300 nan 0.000 0.477 48 A N -0.094 122.864 122.820 0.230 0.000 1.933 48 A HA -0.086 4.232 4.320 -0.002 0.000 0.218 48 A C 2.567 180.213 177.584 0.104 0.000 1.175 48 A CA 1.808 53.971 52.037 0.210 0.000 0.628 48 A CB -1.594 17.540 19.000 0.223 0.000 0.814 48 A HN 0.423 nan 8.150 nan 0.000 0.444 49 G N -0.721 108.125 108.800 0.076 0.000 2.408 49 G HA2 -0.055 3.904 3.960 -0.002 0.000 0.217 49 G HA3 -0.055 3.904 3.960 -0.002 0.000 0.217 49 G C 1.495 176.425 174.900 0.050 0.000 1.150 49 G CA 1.125 46.257 45.100 0.053 0.000 0.776 49 G HN 0.305 nan 8.290 nan 0.000 0.542 50 V N 1.613 121.544 119.914 0.028 0.000 2.295 50 V HA -0.146 3.973 4.120 -0.002 0.000 0.246 50 V C 3.342 179.463 176.094 0.045 0.000 1.049 50 V CA 2.085 64.395 62.300 0.016 0.000 1.024 50 V CB -0.910 30.860 31.823 -0.089 0.000 0.648 50 V HN 0.464 nan 8.190 nan 0.000 0.447 51 A N -0.326 122.515 122.820 0.036 0.000 1.908 51 A HA -0.295 4.024 4.320 -0.002 0.000 0.218 51 A C 2.338 179.955 177.584 0.055 0.000 1.181 51 A CA 2.352 54.415 52.037 0.043 0.000 0.627 51 A CB -0.517 18.511 19.000 0.047 0.000 0.818 51 A HN 0.532 nan 8.150 nan 0.000 0.445 52 K N -0.474 119.956 120.400 0.050 0.000 2.057 52 K HA -0.048 4.271 4.320 -0.002 0.000 0.206 52 K C 2.160 178.794 176.600 0.058 0.000 1.050 52 K CA 1.125 57.434 56.287 0.036 0.000 0.935 52 K CB -0.318 32.197 32.500 0.025 0.000 0.715 52 K HN 0.377 nan 8.250 nan 0.000 0.439 53 A N 1.186 124.063 122.820 0.095 0.000 1.877 53 A HA -0.151 4.168 4.320 -0.002 0.000 0.216 53 A C 2.064 179.813 177.584 0.276 0.000 1.186 53 A CA 1.543 53.676 52.037 0.160 0.000 0.620 53 A CB -0.583 18.527 19.000 0.183 0.000 0.822 53 A HN 0.338 nan 8.150 nan 0.000 0.443 54 I N 0.703 121.435 120.570 0.270 0.000 2.315 54 I HA -0.232 3.937 4.170 -0.002 0.000 0.248 54 I C 2.771 179.061 176.117 0.289 0.000 1.117 54 I CA 1.436 62.959 61.300 0.373 0.000 1.404 54 I CB -0.220 37.960 38.000 0.300 0.000 1.071 54 I HN 0.508 nan 8.210 nan 0.000 0.419 55 S N 0.740 116.521 115.700 0.135 0.000 2.465 55 S HA -0.159 4.310 4.470 -0.002 0.000 0.241 55 S C 1.875 176.463 174.600 -0.019 0.000 1.000 55 S CA 0.822 59.052 58.200 0.050 0.000 0.964 55 S CB -0.235 62.968 63.200 0.005 0.000 0.763 55 S HN 0.264 nan 8.310 nan 0.000 0.512 56 K N 0.519 120.859 120.400 -0.101 0.000 2.365 56 K HA 0.181 4.500 4.320 -0.002 0.000 0.199 56 K C 1.044 177.340 176.600 -0.506 0.000 1.045 56 K CA 0.717 56.798 56.287 -0.343 0.000 0.962 56 K CB -0.564 31.625 32.500 -0.518 0.000 0.759 56 K HN 0.601 nan 8.250 nan 0.000 0.469 57 F N 0.666 120.633 119.950 0.028 0.000 2.500 57 F HA 0.133 4.658 4.527 -0.002 0.000 0.285 57 F C 0.770 176.583 175.800 0.022 0.000 1.088 57 F CA -0.159 57.855 58.000 0.023 0.000 1.432 57 F CB 0.454 39.474 39.000 0.034 0.000 1.131 57 F HN -0.036 nan 8.300 nan 0.000 0.582 58 E N -0.732 119.589 120.200 0.202 0.000 2.437 58 E HA 0.370 4.719 4.350 -0.002 0.000 0.280 58 E C -3.109 173.540 176.600 0.082 0.000 1.044 58 E CA -2.413 54.068 56.400 0.135 0.000 0.826 58 E CB 1.619 31.428 29.700 0.180 0.000 1.358 58 E HN -0.288 nan 8.360 nan 0.000 0.459 59 P HA 0.159 nan 4.420 nan 0.000 0.269 59 P C -0.957 176.311 177.300 -0.053 0.000 1.215 59 P CA -0.247 62.840 63.100 -0.022 0.000 0.780 59 P CB 0.697 32.369 31.700 -0.047 0.000 0.898 60 V N 2.338 122.194 119.914 -0.097 0.000 2.709 60 V HA 0.415 4.534 4.120 -0.002 0.000 0.308 60 V C -0.163 175.783 176.094 -0.246 0.000 1.062 60 V CA -0.350 61.862 62.300 -0.148 0.000 0.901 60 V CB 2.418 34.204 31.823 -0.061 0.000 1.003 60 V HN 0.441 nan 8.190 nan 0.000 0.425 61 T N 3.626 117.930 114.554 -0.416 0.000 2.792 61 T HA 0.569 4.917 4.350 -0.002 0.000 0.280 61 T C -0.437 174.144 174.700 -0.199 0.000 0.990 61 T CA -0.331 61.525 62.100 -0.407 0.000 0.960 61 T CB 1.567 69.937 68.868 -0.830 0.000 0.939 61 T HN 0.349 nan 8.240 nan 0.000 0.439 62 V N 2.940 122.791 119.914 -0.104 0.000 2.481 62 V HA 0.363 4.482 4.120 -0.002 0.000 0.286 62 V C 0.053 176.162 176.094 0.026 0.000 1.042 62 V CA -0.730 61.549 62.300 -0.035 0.000 0.928 62 V CB 1.255 33.025 31.823 -0.089 0.000 0.986 62 V HN 1.022 nan 8.190 nan 0.000 0.462 63 C N 4.597 123.956 119.300 0.099 0.000 2.303 63 C HA 0.893 5.352 4.460 -0.002 0.000 0.326 63 C C 0.544 175.587 174.990 0.088 0.000 1.285 63 C CA -0.648 58.488 59.018 0.196 0.000 1.675 63 C CB 0.189 28.212 27.740 0.471 0.000 2.289 63 C HN 1.011 nan 8.230 nan 0.000 0.512 64 A N 2.578 125.448 122.820 0.083 0.000 2.413 64 A HA 0.857 5.176 4.320 -0.002 0.000 0.307 64 A C 0.072 177.729 177.584 0.123 0.000 1.087 64 A CA -0.299 51.765 52.037 0.044 0.000 0.750 64 A CB 1.022 19.845 19.000 -0.295 0.000 1.296 64 A HN 1.097 nan 8.150 nan 0.000 0.423 65 S N 1.528 117.301 115.700 0.121 0.000 2.589 65 S HA 0.280 4.749 4.470 -0.002 0.000 0.265 65 S C -1.805 172.855 174.600 0.100 0.000 1.342 65 S CA -0.301 57.953 58.200 0.089 0.000 1.005 65 S CB 0.179 63.422 63.200 0.073 0.000 0.909 65 S HN 0.390 nan 8.310 nan 0.000 0.555 66 P HA -0.096 nan 4.420 nan 0.000 0.216 66 P C 1.521 178.870 177.300 0.082 0.000 1.153 66 P CA 2.137 65.269 63.100 0.054 0.000 0.858 66 P CB -0.291 31.415 31.700 0.009 0.000 0.789 67 A N -0.946 121.917 122.820 0.072 0.000 2.015 67 A HA -0.162 4.157 4.320 -0.002 0.000 0.219 67 A C 2.072 179.709 177.584 0.089 0.000 1.163 67 A CA 1.339 53.420 52.037 0.074 0.000 0.646 67 A CB -0.716 18.323 19.000 0.065 0.000 0.806 67 A HN 0.133 nan 8.150 nan 0.000 0.448 68 Q N -2.746 117.114 119.800 0.101 0.000 2.319 68 Q HA -0.011 4.328 4.340 -0.002 0.000 0.209 68 Q C 1.435 177.399 176.000 -0.060 0.000 0.884 68 Q CA -0.035 55.812 55.803 0.072 0.000 0.938 68 Q CB -0.123 28.729 28.738 0.189 0.000 1.098 68 Q HN 0.887 nan 8.270 nan 0.000 0.517 69 W N 2.603 123.821 121.300 -0.137 0.000 2.338 69 W HA -0.185 4.473 4.660 -0.002 0.000 0.304 69 W C 1.581 177.973 176.519 -0.211 0.000 1.212 69 W CA 1.802 59.030 57.345 -0.195 0.000 1.264 69 W CB 0.293 29.682 29.460 -0.119 0.000 1.142 69 W HN 0.156 nan 8.180 nan 0.000 0.512 70 E N -0.428 119.797 120.200 0.043 0.000 2.072 70 E HA -0.261 4.087 4.350 -0.002 0.000 0.191 70 E C 1.893 178.325 176.600 -0.280 0.000 0.985 70 E CA 1.284 57.621 56.400 -0.106 0.000 0.801 70 E CB -0.539 29.215 29.700 0.090 0.000 0.750 70 E HN 0.223 nan 8.360 nan 0.000 0.452 71 N N 1.163 119.745 118.700 -0.196 0.000 2.069 71 N HA -0.188 4.551 4.740 -0.002 0.000 0.191 71 N C 1.666 176.935 175.510 -0.402 0.000 1.031 71 N CA 1.846 54.792 53.050 -0.172 0.000 0.852 71 N CB -0.221 38.272 38.487 0.010 0.000 1.018 71 N HN 0.136 nan 8.380 nan 0.000 0.423 72 A N 0.320 122.628 122.820 -0.853 0.000 1.902 72 A HA -0.100 4.219 4.320 -0.002 0.000 0.217 72 A C 2.280 179.298 177.584 -0.943 0.000 1.181 72 A CA 1.725 52.871 52.037 -1.485 0.000 0.623 72 A CB -0.688 17.123 19.000 -1.982 0.000 0.818 72 A HN 0.348 nan 8.150 nan 0.000 0.443 73 R N 0.376 120.317 120.500 -0.933 0.000 2.105 73 R HA -0.098 4.240 4.340 -0.002 0.000 0.239 73 R C 1.934 177.962 176.300 -0.454 0.000 1.135 73 R CA 2.121 57.749 56.100 -0.786 0.000 0.967 73 R CB -0.433 29.180 30.300 -1.145 0.000 0.861 73 R HN 0.585 nan 8.270 nan 0.000 0.442 74 K N -0.234 119.948 120.400 -0.363 0.000 2.057 74 K HA -0.105 4.213 4.320 -0.002 0.000 0.206 74 K C 2.003 178.504 176.600 -0.166 0.000 1.050 74 K CA 1.566 57.730 56.287 -0.205 0.000 0.935 74 K CB -0.015 32.403 32.500 -0.138 0.000 0.715 74 K HN 0.353 nan 8.250 nan 0.000 0.439 75 Q N 0.112 119.798 119.800 -0.189 0.000 2.451 75 Q HA 0.095 4.434 4.340 -0.002 0.000 0.206 75 Q C -0.040 175.916 176.000 -0.073 0.000 0.947 75 Q CA 0.311 56.073 55.803 -0.069 0.000 0.937 75 Q CB 0.283 29.071 28.738 0.084 0.000 1.025 75 Q HN 0.219 nan 8.270 nan 0.000 0.511 76 L N 1.732 122.855 121.223 -0.168 0.000 2.346 76 L HA 0.430 4.769 4.340 -0.002 0.000 0.274 76 L C -2.179 174.617 176.870 -0.123 0.000 1.007 76 L CA -2.383 52.375 54.840 -0.136 0.000 0.818 76 L CB 1.398 43.334 42.059 -0.207 0.000 1.284 76 L HN -0.096 nan 8.230 nan 0.000 0.424 77 P HA -0.016 nan 4.420 nan 0.000 0.270 77 P C 0.035 177.284 177.300 -0.084 0.000 1.223 77 P CA -0.174 62.884 63.100 -0.071 0.000 0.785 77 P CB 0.940 32.610 31.700 -0.050 0.000 0.923 78 E N 1.076 121.234 120.200 -0.070 0.000 2.268 78 E HA -0.174 4.175 4.350 -0.002 0.000 0.195 78 E C 1.013 177.577 176.600 -0.059 0.000 0.995 78 E CA 1.276 57.636 56.400 -0.068 0.000 0.836 78 E CB -0.596 29.075 29.700 -0.050 0.000 0.763 78 E HN 0.431 nan 8.360 nan 0.000 0.491 79 D N -0.409 119.958 120.400 -0.054 0.000 2.349 79 D HA -0.060 4.579 4.640 -0.002 0.000 0.224 79 D C 0.322 176.586 176.300 -0.059 0.000 1.029 79 D CA -0.006 53.965 54.000 -0.049 0.000 0.879 79 D CB -0.194 40.581 40.800 -0.043 0.000 0.906 79 D HN 0.256 nan 8.370 nan 0.000 0.528 80 I N 1.141 121.667 120.570 -0.074 0.000 2.342 80 I HA 0.177 4.346 4.170 -0.002 0.000 0.291 80 I C 0.735 176.789 176.117 -0.106 0.000 1.010 80 I CA -0.916 60.330 61.300 -0.091 0.000 1.308 80 I CB 1.248 39.193 38.000 -0.093 0.000 1.400 80 I HN -0.231 nan 8.210 nan 0.000 0.488 81 R N 5.720 126.156 120.500 -0.107 0.000 2.438 81 R HA 0.479 4.818 4.340 -0.002 0.000 0.287 81 R C -1.369 174.875 176.300 -0.093 0.000 1.077 81 R CA -0.283 55.768 56.100 -0.082 0.000 1.034 81 R CB 0.930 31.180 30.300 -0.083 0.000 0.993 81 R HN 0.454 nan 8.270 nan 0.000 0.459 82 V N 6.226 126.105 119.914 -0.057 0.000 2.487 82 V HA 0.389 4.508 4.120 -0.002 0.000 0.298 82 V C -0.349 175.885 176.094 0.233 0.000 1.028 82 V CA -0.663 61.584 62.300 -0.088 0.000 0.860 82 V CB 1.544 33.100 31.823 -0.445 0.000 0.991 82 V HN 0.679 nan 8.190 nan 0.000 0.427 83 V N 1.430 121.502 119.914 0.262 0.000 2.914 83 V HA 0.713 4.832 4.120 -0.002 0.000 0.314 83 V C -0.232 176.098 176.094 0.393 0.000 1.084 83 V CA -0.721 61.799 62.300 0.366 0.000 0.963 83 V CB 1.902 33.885 31.823 0.267 0.000 1.025 83 V HN 0.886 nan 8.190 nan 0.000 0.432 89 D N -0.848 119.746 120.400 0.324 0.000 2.838 89 D HA 0.349 4.988 4.640 -0.002 0.000 0.334 89 D C -1.090 175.470 176.300 0.433 0.000 1.315 89 D CA -0.272 53.978 54.000 0.417 0.000 0.917 89 D CB 1.140 42.379 40.800 0.732 0.000 1.435 89 D HN -0.059 nan 8.370 nan 0.000 0.517 90 S N 0.001 115.831 115.700 0.217 0.000 2.312 90 S HA 0.407 4.875 4.470 -0.002 0.000 0.211 90 S C -0.961 173.560 174.600 -0.132 0.000 1.315 90 S CA -0.760 57.404 58.200 -0.059 0.000 1.267 90 S CB -0.650 62.298 63.200 -0.421 0.000 1.072 90 S HN 0.351 nan 8.310 nan 0.000 0.490 91 W N 0.864 122.533 121.300 0.614 0.000 2.165 91 W HA 0.535 5.194 4.660 -0.002 0.000 0.288 91 W C 0.006 176.880 176.519 0.592 0.000 0.900 91 W CA -1.153 56.547 57.345 0.593 0.000 1.914 91 W CB 0.081 29.974 29.460 0.722 0.000 2.091 91 W HN 0.302 nan 8.180 nan 0.000 0.399 92 F N 0.774 120.917 119.950 0.321 0.000 2.502 92 F HA -0.050 4.476 4.527 -0.002 0.000 0.298 92 F C 2.442 178.346 175.800 0.172 0.000 1.111 92 F CA 0.479 58.601 58.000 0.205 0.000 1.445 92 F CB -0.547 38.560 39.000 0.179 0.000 1.081 92 F HN 0.154 nan 8.300 nan 0.000 0.558 93 R N 0.908 121.635 120.500 0.378 0.000 2.127 93 R HA -0.154 4.185 4.340 -0.002 0.000 0.238 93 R C 1.331 177.773 176.300 0.238 0.000 1.134 93 R CA 1.999 58.232 56.100 0.222 0.000 0.975 93 R CB -0.511 29.895 30.300 0.177 0.000 0.865 93 R HN 0.111 nan 8.270 nan 0.000 0.447 94 D N -1.930 118.683 120.400 0.355 0.000 2.463 94 D HA 0.039 4.678 4.640 -0.002 0.000 0.237 94 D C 1.455 177.757 176.300 0.004 0.000 1.013 94 D CA 1.370 55.562 54.000 0.320 0.000 0.910 94 D CB 0.152 41.386 40.800 0.723 0.000 1.080 94 D HN 0.332 nan 8.370 nan 0.000 0.498 95 S N -0.144 115.462 115.700 -0.157 0.000 2.517 95 S HA 0.263 4.732 4.470 -0.002 0.000 0.214 95 S C 1.262 175.630 174.600 -0.388 0.000 0.991 95 S CA -0.122 57.735 58.200 -0.570 0.000 0.906 95 S CB 0.291 63.089 63.200 -0.671 0.000 0.789 95 S HN 0.122 nan 8.310 nan 0.000 0.513 96 G N 2.506 111.134 108.800 -0.287 0.000 2.588 96 G HA2 0.557 4.516 3.960 -0.002 0.000 0.281 96 G HA3 0.557 4.516 3.960 -0.002 0.000 0.281 96 G C -2.934 171.809 174.900 -0.262 0.000 1.236 96 G CA -1.733 43.131 45.100 -0.393 0.000 0.969 96 G HN 0.258 nan 8.290 nan 0.000 0.504 97 P HA 0.257 nan 4.420 nan 0.000 0.281 97 P C -0.533 176.556 177.300 -0.351 0.000 1.249 97 P CA -0.206 62.608 63.100 -0.477 0.000 0.810 97 P CB 1.343 32.542 31.700 -0.834 0.000 1.008 98 T N 3.390 117.802 114.554 -0.236 0.000 2.762 98 T HA 0.353 4.701 4.350 -0.002 0.000 0.303 98 T C 0.068 174.680 174.700 -0.146 0.000 0.977 98 T CA 0.051 62.147 62.100 -0.007 0.000 0.961 98 T CB -0.733 68.337 68.868 0.336 0.000 0.944 98 T HN 0.109 nan 8.240 nan 0.000 0.481 99 F N 3.938 123.867 119.950 -0.036 0.000 2.418 99 F HA 0.505 5.031 4.527 -0.002 0.000 0.341 99 F C 0.899 176.651 175.800 -0.080 0.000 1.120 99 F CA -0.761 57.198 58.000 -0.067 0.000 1.232 99 F CB 0.538 39.514 39.000 -0.039 0.000 1.175 99 F HN 0.419 nan 8.300 nan 0.000 0.569 100 I N 0.678 121.301 120.570 0.089 0.000 2.969 100 I HA 0.861 5.030 4.170 -0.002 0.000 0.307 100 I C -1.176 174.986 176.117 0.075 0.000 1.149 100 I CA -1.331 59.958 61.300 -0.018 0.000 1.008 100 I CB 2.109 40.041 38.000 -0.113 0.000 1.232 100 I HN 0.413 nan 8.210 nan 0.000 0.435 101 V N 1.424 121.346 119.914 0.014 0.000 3.160 101 V HA 0.823 4.942 4.120 -0.002 0.000 0.310 101 V C -0.882 175.290 176.094 0.129 0.000 1.181 101 V CA -0.807 61.566 62.300 0.123 0.000 1.047 101 V CB 2.047 33.853 31.823 -0.028 0.000 1.068 101 V HN 1.173 nan 8.190 nan 0.000 0.441 102 R N 0.715 121.260 120.500 0.076 0.000 2.771 102 R HA 0.719 5.058 4.340 -0.002 0.000 0.274 102 R C -1.042 175.284 176.300 0.043 0.000 0.987 102 R CA -1.051 55.051 56.100 0.003 0.000 0.908 102 R CB 2.312 32.400 30.300 -0.352 0.000 1.213 102 R HN 0.750 nan 8.270 nan 0.000 0.468 114 N N 0.878 119.677 118.700 0.164 0.000 2.214 114 N HA 0.255 4.994 4.740 -0.002 0.000 0.214 114 N C -0.044 175.639 175.510 0.288 0.000 1.132 114 N CA 0.149 53.303 53.050 0.174 0.000 0.856 114 N CB 1.146 39.682 38.487 0.082 0.000 1.020 114 N HN 0.487 nan 8.380 nan 0.000 0.509 115 I N 0.026 120.780 120.570 0.306 0.000 2.686 115 I HA 0.682 4.850 4.170 -0.002 0.000 0.295 115 I C -1.493 174.740 176.117 0.194 0.000 1.114 115 I CA -0.744 60.714 61.300 0.263 0.000 1.038 115 I CB 1.839 39.940 38.000 0.169 0.000 1.238 115 I HN -0.085 nan 8.210 nan 0.000 0.420 116 A N 4.147 127.001 122.820 0.056 0.000 2.564 116 A HA 0.949 5.268 4.320 -0.002 0.000 0.288 116 A C -0.951 176.590 177.584 -0.072 0.000 1.164 116 A CA -0.393 51.587 52.037 -0.094 0.000 0.712 116 A CB 1.531 20.309 19.000 -0.371 0.000 1.303 116 A HN 0.882 nan 8.150 nan 0.000 0.418 117 G N -0.418 108.261 108.800 -0.202 0.000 2.591 117 G HA2 0.590 4.549 3.960 -0.002 0.000 0.306 117 G HA3 0.590 4.549 3.960 -0.002 0.000 0.306 117 G C -1.094 173.595 174.900 -0.352 0.000 1.334 117 G CA -0.518 44.306 45.100 -0.460 0.000 0.981 117 G HN 0.634 nan 8.290 nan 0.000 0.491 118 I N 1.289 121.587 120.570 -0.453 0.000 2.331 118 I HA 0.220 4.389 4.170 -0.002 0.000 0.292 118 I C -0.753 174.967 176.117 -0.663 0.000 0.998 118 I CA -0.563 60.410 61.300 -0.545 0.000 1.267 118 I CB 1.966 39.443 38.000 -0.871 0.000 1.386 118 I HN 0.301 nan 8.210 nan 0.000 0.476 119 D N 7.091 127.199 120.400 -0.487 0.000 2.473 119 D HA 0.233 4.871 4.640 -0.002 0.000 0.226 119 D C -0.883 175.266 176.300 -0.251 0.000 1.089 119 D CA -0.386 53.406 54.000 -0.347 0.000 0.883 119 D CB 0.406 41.077 40.800 -0.215 0.000 1.029 119 D HN 0.189 nan 8.370 nan 0.000 0.517 120 W N 2.445 123.730 121.300 -0.024 0.000 2.161 120 W HA 0.264 4.923 4.660 -0.002 0.000 0.344 120 W C 1.404 177.938 176.519 0.024 0.000 1.262 120 W CA -0.871 56.475 57.345 0.000 0.000 1.270 120 W CB 0.274 29.715 29.460 -0.032 0.000 1.126 120 W HN 0.230 nan 8.180 nan 0.000 0.598 121 N N 0.869 119.748 118.700 0.298 0.000 2.371 121 N HA 0.220 4.959 4.740 -0.002 0.000 0.243 121 N C -1.443 174.194 175.510 0.211 0.000 1.287 121 N CA -0.084 53.089 53.050 0.206 0.000 0.911 121 N CB 0.322 38.897 38.487 0.147 0.000 1.142 121 N HN 0.323 nan 8.380 nan 0.000 0.451 122 F N 1.095 121.011 119.950 -0.056 0.000 2.628 122 F HA 0.331 4.857 4.527 -0.002 0.000 0.309 122 F C -0.726 174.799 175.800 -0.458 0.000 1.108 122 F CA -0.796 57.066 58.000 -0.231 0.000 0.971 122 F CB 1.101 40.002 39.000 -0.165 0.000 1.279 122 F HN 0.604 nan 8.300 nan 0.000 0.441 123 N N 3.410 121.127 118.700 -1.639 0.000 2.471 123 N HA 0.299 5.038 4.740 -0.002 0.000 0.270 123 N C -0.324 173.794 175.510 -2.321 0.000 1.490 123 N CA 0.180 51.984 53.050 -2.077 0.000 0.850 123 N CB 0.451 38.260 38.487 -1.131 0.000 1.411 123 N HN 1.247 nan 8.380 nan 0.000 0.488 124 A N 0.317 121.561 122.820 -2.627 0.000 2.687 124 A HA -0.170 4.149 4.320 -0.002 0.000 0.299 124 A C 0.547 177.605 177.584 -0.877 0.000 1.497 124 A CA 0.597 51.615 52.037 -1.699 0.000 0.751 124 A CB -2.638 15.748 19.000 -1.023 0.000 1.048 124 A HN 0.631 nan 8.150 nan 0.000 0.464 125 W N -3.196 117.580 121.300 -0.874 0.000 5.563 125 W HA -0.139 4.519 4.660 -0.002 0.000 0.396 125 W C 1.173 177.402 176.519 -0.483 0.000 1.519 125 W CA 0.958 57.976 57.345 -0.545 0.000 0.953 125 W CB -2.139 27.049 29.460 -0.453 0.000 2.691 125 W HN 2.409 nan 8.180 nan 0.000 1.444 126 G N -1.768 106.779 108.800 -0.422 0.000 2.370 126 G HA2 0.343 4.302 3.960 -0.002 0.000 0.174 126 G HA3 0.343 4.302 3.960 -0.002 0.000 0.174 126 G C 0.751 175.462 174.900 -0.316 0.000 1.002 126 G CA 0.506 45.430 45.100 -0.293 0.000 0.730 126 G HN 1.594 nan 8.290 nan 0.000 0.497 127 G N -0.105 108.372 108.800 -0.539 0.000 2.593 127 G HA2 0.228 4.186 3.960 -0.002 0.000 0.237 127 G HA3 0.228 4.186 3.960 -0.002 0.000 0.237 127 G C 1.338 176.206 174.900 -0.055 0.000 1.312 127 G CA 1.630 46.446 45.100 -0.474 0.000 0.896 127 G HN 1.802 nan 8.290 nan 0.000 0.574 128 A N -0.156 122.770 122.820 0.175 0.000 1.933 128 A HA -0.034 4.285 4.320 -0.002 0.000 0.218 128 A C 2.063 179.703 177.584 0.092 0.000 1.175 128 A CA 2.762 54.932 52.037 0.221 0.000 0.628 128 A CB -0.594 18.511 19.000 0.174 0.000 0.814 128 A HN 1.827 nan 8.150 nan 0.000 0.444 129 N N -2.334 116.385 118.700 0.032 0.000 2.373 129 N HA 0.043 4.781 4.740 -0.002 0.000 0.181 129 N C 0.239 175.737 175.510 -0.019 0.000 1.082 129 N CA 1.277 54.331 53.050 0.006 0.000 0.885 129 N CB 0.278 38.763 38.487 -0.003 0.000 0.977 129 N HN 0.262 nan 8.380 nan 0.000 0.462 130 D N -1.572 118.800 120.400 -0.047 0.000 2.583 130 D HA 0.239 4.878 4.640 -0.002 0.000 0.282 130 D C 0.071 176.309 176.300 -0.104 0.000 1.485 130 D CA -0.096 53.862 54.000 -0.071 0.000 0.834 130 D CB 0.308 41.061 40.800 -0.078 0.000 1.258 130 D HN 0.244 nan 8.370 nan 0.000 0.470 131 G N -0.697 108.033 108.800 -0.117 0.000 2.537 131 G HA2 0.329 4.288 3.960 -0.002 0.000 0.297 131 G HA3 0.329 4.288 3.960 -0.002 0.000 0.297 131 G C 1.016 175.856 174.900 -0.100 0.000 1.310 131 G CA -0.231 44.761 45.100 -0.181 0.000 1.027 131 G HN 0.269 nan 8.290 nan 0.000 0.505 132 C N -1.134 118.091 119.300 -0.124 0.000 2.634 132 C HA 0.375 4.833 4.460 -0.002 0.000 0.268 132 C C -0.092 174.968 174.990 0.117 0.000 1.322 132 C CA 0.010 58.987 59.018 -0.068 0.000 1.737 132 C CB -1.943 25.721 27.740 -0.127 0.000 1.976 132 C HN 0.573 nan 8.230 nan 0.000 0.547 133 Y N -1.190 119.255 120.300 0.240 0.000 2.689 133 Y HA 0.427 4.975 4.550 -0.002 0.000 0.333 133 Y C 0.233 176.340 175.900 0.345 0.000 1.208 133 Y CA -1.154 57.098 58.100 0.254 0.000 1.055 133 Y CB -0.083 38.545 38.460 0.280 0.000 1.304 133 Y HN -0.104 nan 8.280 nan 0.000 0.455 134 N N -0.351 118.642 118.700 0.489 0.000 2.336 134 N HA 0.093 4.831 4.740 -0.002 0.000 0.189 134 N C -0.915 174.694 175.510 0.165 0.000 1.113 134 N CA 0.532 53.778 53.050 0.327 0.000 0.858 134 N CB 0.437 39.024 38.487 0.168 0.000 0.970 134 N HN 0.728 nan 8.380 nan 0.000 0.471 135 D N -0.037 120.547 120.400 0.306 0.000 2.736 135 D HA 0.226 4.865 4.640 -0.002 0.000 0.243 135 D C -1.120 175.374 176.300 0.323 0.000 1.304 135 D CA -0.704 53.295 54.000 -0.001 0.000 0.934 135 D CB 0.381 41.151 40.800 -0.050 0.000 1.382 135 D HN 0.294 nan 8.370 nan 0.000 0.571 136 W N 3.185 124.636 121.300 0.252 0.000 2.506 136 W HA 0.275 4.934 4.660 -0.002 0.000 0.394 136 W C 0.973 177.625 176.519 0.223 0.000 0.920 136 W CA -0.181 57.383 57.345 0.365 0.000 2.221 136 W CB -0.761 28.917 29.460 0.364 0.000 1.197 136 W HN 0.226 nan 8.180 nan 0.000 0.627 137 S N -0.507 115.160 115.700 -0.056 0.000 2.383 137 S HA -0.267 4.201 4.470 -0.002 0.000 0.227 137 S C 1.584 176.223 174.600 0.065 0.000 1.026 137 S CA 1.548 59.706 58.200 -0.070 0.000 0.981 137 S CB -0.770 62.305 63.200 -0.208 0.000 0.818 137 S HN 0.375 nan 8.310 nan 0.000 0.472 138 H N 2.181 121.329 119.070 0.130 0.000 2.326 138 H HA 0.030 4.585 4.556 -0.002 0.000 0.301 138 H C 1.786 177.200 175.328 0.142 0.000 1.081 138 H CA 1.511 57.632 56.048 0.122 0.000 1.334 138 H CB -0.781 29.058 29.762 0.128 0.000 1.385 138 H HN 0.423 nan 8.280 nan 0.000 0.504 139 D N 0.840 121.456 120.400 0.360 0.000 2.158 139 D HA -0.132 4.507 4.640 -0.002 0.000 0.197 139 D C 2.337 178.706 176.300 0.116 0.000 0.995 139 D CA 0.505 54.640 54.000 0.226 0.000 0.846 139 D CB -0.391 40.610 40.800 0.335 0.000 0.941 139 D HN 0.293 nan 8.370 nan 0.000 0.456 140 L N 0.043 121.412 121.223 0.243 0.000 2.353 140 L HA -0.099 4.240 4.340 -0.002 0.000 0.220 140 L C 2.051 178.965 176.870 0.073 0.000 1.133 140 L CA 0.466 55.420 54.840 0.190 0.000 0.798 140 L CB -0.075 42.126 42.059 0.237 0.000 0.922 140 L HN 0.046 nan 8.230 nan 0.000 0.445 141 L N -2.286 118.974 121.223 0.061 0.000 2.616 141 L HA 0.022 4.361 4.340 -0.002 0.000 0.229 141 L C 2.171 179.003 176.870 -0.063 0.000 1.110 141 L CA -0.311 54.533 54.840 0.008 0.000 0.884 141 L CB 0.196 42.281 42.059 0.044 0.000 1.115 141 L HN -0.039 nan 8.230 nan 0.000 0.481 142 V N -0.183 119.671 119.914 -0.099 0.000 2.287 142 V HA -0.315 3.804 4.120 -0.002 0.000 0.248 142 V C 2.556 178.456 176.094 -0.322 0.000 1.053 142 V CA 2.331 64.497 62.300 -0.224 0.000 1.027 142 V CB -0.351 31.262 31.823 -0.351 0.000 0.646 142 V HN 0.417 nan 8.190 nan 0.000 0.447 143 S N -0.822 114.688 115.700 -0.316 0.000 2.368 143 S HA -0.201 4.268 4.470 -0.002 0.000 0.225 143 S C 2.073 176.490 174.600 -0.306 0.000 1.030 143 S CA 1.522 59.506 58.200 -0.360 0.000 0.999 143 S CB -0.331 62.677 63.200 -0.320 0.000 0.844 143 S HN 0.514 nan 8.310 nan 0.000 0.459 144 R N 1.074 121.448 120.500 -0.211 0.000 2.091 144 R HA -0.060 4.279 4.340 -0.002 0.000 0.238 144 R C 2.360 178.564 176.300 -0.159 0.000 1.136 144 R CA 1.390 57.390 56.100 -0.166 0.000 0.959 144 R CB -0.198 30.037 30.300 -0.108 0.000 0.856 144 R HN 0.342 nan 8.270 nan 0.000 0.437 145 K N 0.269 120.580 120.400 -0.148 0.000 2.057 145 K HA -0.062 4.257 4.320 -0.002 0.000 0.206 145 K C 2.077 178.581 176.600 -0.159 0.000 1.050 145 K CA 1.120 57.340 56.287 -0.111 0.000 0.935 145 K CB -0.079 32.382 32.500 -0.064 0.000 0.715 145 K HN 0.123 nan 8.250 nan 0.000 0.439 146 I N 1.165 121.554 120.570 -0.302 0.000 2.179 146 I HA -0.310 3.858 4.170 -0.002 0.000 0.242 146 I C 2.100 178.000 176.117 -0.363 0.000 1.088 146 I CA 1.356 62.339 61.300 -0.529 0.000 1.357 146 I CB -0.222 37.236 38.000 -0.902 0.000 1.051 146 I HN 0.119 nan 8.210 nan 0.000 0.409 147 L N 0.241 121.284 121.223 -0.300 0.000 2.093 147 L HA -0.157 4.181 4.340 -0.002 0.000 0.208 147 L C 2.806 179.623 176.870 -0.088 0.000 1.085 147 L CA 1.115 55.847 54.840 -0.179 0.000 0.755 147 L CB -0.748 41.170 42.059 -0.235 0.000 0.904 147 L HN 0.228 nan 8.230 nan 0.000 0.435 148 A N 0.144 122.907 122.820 -0.095 0.000 1.902 148 A HA -0.169 4.149 4.320 -0.002 0.000 0.217 148 A C 2.299 179.883 177.584 -0.001 0.000 1.181 148 A CA 1.328 53.337 52.037 -0.047 0.000 0.623 148 A CB -0.656 18.315 19.000 -0.050 0.000 0.818 148 A HN 0.334 nan 8.150 nan 0.000 0.443 149 L N -0.581 120.652 121.223 0.016 0.000 2.042 149 L HA -0.168 4.170 4.340 -0.002 0.000 0.210 149 L C 2.207 179.158 176.870 0.135 0.000 1.076 149 L CA 1.396 56.294 54.840 0.097 0.000 0.749 149 L CB -0.272 41.896 42.059 0.182 0.000 0.893 149 L HN 0.361 nan 8.230 nan 0.000 0.432 150 E N 0.083 120.372 120.200 0.147 0.000 2.489 150 E HA -0.011 4.338 4.350 -0.002 0.000 0.193 150 E C 0.084 176.748 176.600 0.107 0.000 1.057 150 E CA -0.008 56.498 56.400 0.175 0.000 0.866 150 E CB 0.216 30.067 29.700 0.252 0.000 0.916 150 E HN 0.314 nan 8.360 nan 0.000 0.500 151 R N 0.359 120.896 120.500 0.062 0.000 3.333 151 R HA -0.175 4.164 4.340 -0.002 0.000 0.256 151 R C -0.375 175.947 176.300 0.037 0.000 1.010 151 R CA 0.417 56.537 56.100 0.033 0.000 0.680 151 R CB -2.151 28.169 30.300 0.033 0.000 1.102 151 R HN 0.172 nan 8.270 nan 0.000 0.440 152 I N 1.034 121.626 120.570 0.037 0.000 2.404 152 I HA 0.330 4.499 4.170 -0.002 0.000 0.293 152 I C -1.806 174.288 176.117 -0.038 0.000 0.992 152 I CA -2.628 58.699 61.300 0.045 0.000 1.149 152 I CB 1.754 39.847 38.000 0.154 0.000 1.315 152 I HN -0.152 nan 8.210 nan 0.000 0.446 153 P HA 0.155 nan 4.420 nan 0.000 0.271 153 P C -1.002 176.159 177.300 -0.231 0.000 1.233 153 P CA -0.427 62.572 63.100 -0.170 0.000 0.789 153 P CB 0.539 32.115 31.700 -0.205 0.000 0.951 154 R N 1.461 121.770 120.500 -0.318 0.000 2.502 154 R HA 0.473 4.812 4.340 -0.002 0.000 0.300 154 R C -1.201 174.872 176.300 -0.377 0.000 0.984 154 R CA -0.552 55.378 56.100 -0.284 0.000 0.882 154 R CB 0.534 30.695 30.300 -0.231 0.000 1.180 154 R HN 0.261 nan 8.270 nan 0.000 0.444 155 F N 2.136 121.920 119.950 -0.276 0.000 2.399 155 F HA 0.321 4.846 4.527 -0.002 0.000 0.334 155 F C 0.510 176.219 175.800 -0.153 0.000 1.097 155 F CA -0.240 57.641 58.000 -0.199 0.000 1.076 155 F CB 1.780 40.649 39.000 -0.218 0.000 1.162 155 F HN 0.362 nan 8.300 nan 0.000 0.495 156 Q N 3.017 122.870 119.800 0.087 0.000 2.337 156 Q HA 0.278 4.617 4.340 -0.002 0.000 0.266 156 Q C -1.526 174.470 176.000 -0.007 0.000 1.023 156 Q CA -0.735 55.066 55.803 -0.002 0.000 0.829 156 Q CB 1.291 30.008 28.738 -0.035 0.000 1.306 156 Q HN 0.638 nan 8.270 nan 0.000 0.449 157 H N 1.003 120.028 119.070 -0.074 0.000 2.573 157 H HA 0.429 4.984 4.556 -0.002 0.000 0.351 157 H C -0.529 174.805 175.328 0.011 0.000 1.163 157 H CA -0.108 55.884 56.048 -0.093 0.000 1.205 157 H CB 1.965 31.622 29.762 -0.176 0.000 1.605 157 H HN 0.864 nan 8.280 nan 0.000 0.525 161 L N 5.510 126.644 121.223 -0.149 0.000 2.506 161 L HA 0.620 4.959 4.340 -0.002 0.000 0.257 161 L C -1.451 175.251 176.870 -0.281 0.000 0.964 161 L CA -0.036 54.560 54.840 -0.406 0.000 0.836 161 L CB 2.501 43.937 42.059 -1.038 0.000 1.384 161 L HN 0.502 nan 8.230 nan 0.000 0.410 162 E N 1.171 121.226 120.200 -0.242 0.000 2.212 162 E HA 0.526 4.875 4.350 -0.002 0.000 0.268 162 E C 0.637 177.116 176.600 -0.203 0.000 0.902 162 E CA -0.040 56.324 56.400 -0.060 0.000 0.779 162 E CB 1.691 31.523 29.700 0.221 0.000 1.172 162 E HN 0.677 nan 8.360 nan 0.000 0.409 163 G N 1.677 110.449 108.800 -0.045 0.000 2.462 163 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.220 163 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.220 163 G C 1.197 176.012 174.900 -0.141 0.000 1.121 163 G CA 0.681 45.761 45.100 -0.033 0.000 0.758 163 G HN 0.620 nan 8.290 nan 0.000 0.559 164 G N 0.346 109.029 108.800 -0.194 0.000 2.744 164 G HA2 0.043 4.002 3.960 -0.002 0.000 0.211 164 G HA3 0.043 4.002 3.960 -0.002 0.000 0.211 164 G C 1.853 176.284 174.900 -0.782 0.000 1.143 164 G CA 1.267 46.158 45.100 -0.348 0.000 0.788 164 G HN 0.653 nan 8.290 nan 0.000 0.534 165 S N -0.155 115.072 115.700 -0.789 0.000 2.575 165 S HA 0.336 4.805 4.470 -0.002 0.000 0.215 165 S C 0.718 175.128 174.600 -0.316 0.000 0.966 165 S CA -0.412 57.466 58.200 -0.537 0.000 0.911 165 S CB -0.366 62.641 63.200 -0.322 0.000 0.780 165 S HN 0.464 nan 8.310 nan 0.000 0.514 166 I N -1.172 119.213 120.570 -0.309 0.000 2.582 166 I HA 0.663 4.832 4.170 -0.002 0.000 0.292 166 I C -1.145 174.873 176.117 -0.165 0.000 1.066 166 I CA -0.969 60.216 61.300 -0.192 0.000 1.053 166 I CB 1.674 39.581 38.000 -0.155 0.000 1.241 166 I HN -0.079 nan 8.210 nan 0.000 0.421 167 H N 4.136 123.217 119.070 0.020 0.000 2.717 167 H HA 0.750 5.305 4.556 -0.002 0.000 0.366 167 H C -0.977 174.491 175.328 0.233 0.000 1.132 167 H CA -0.557 55.563 56.048 0.120 0.000 1.180 167 H CB 2.692 32.510 29.762 0.093 0.000 1.678 167 H HN 0.685 nan 8.280 nan 0.000 0.537 168 V N 0.362 120.493 119.914 0.361 0.000 2.960 168 V HA 0.407 4.525 4.120 -0.002 0.000 0.315 168 V C 0.377 176.351 176.094 -0.199 0.000 1.087 168 V CA -0.894 61.479 62.300 0.123 0.000 0.982 168 V CB 2.309 34.149 31.823 0.029 0.000 1.039 168 V HN 0.784 nan 8.190 nan 0.000 0.437 169 D N 0.205 120.255 120.400 -0.585 0.000 2.369 169 D HA 0.255 4.894 4.640 -0.002 0.000 0.211 169 D C 1.389 177.529 176.300 -0.267 0.000 1.077 169 D CA 0.581 54.186 54.000 -0.658 0.000 0.842 169 D CB 0.395 40.573 40.800 -1.037 0.000 0.947 169 D HN 1.720 nan 8.370 nan 0.000 0.509 170 G N 0.594 109.283 108.800 -0.186 0.000 2.168 170 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.263 170 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.263 170 G C 0.599 175.500 174.900 0.003 0.000 0.977 170 G CA 0.427 45.530 45.100 0.005 0.000 0.659 170 G HN 0.472 nan 8.290 nan 0.000 0.533 171 E N -0.707 119.448 120.200 -0.074 0.000 2.624 171 E HA 0.416 4.765 4.350 -0.002 0.000 0.210 171 E C 1.558 178.093 176.600 -0.108 0.000 0.997 171 E CA 0.318 56.666 56.400 -0.087 0.000 0.999 171 E CB 0.554 30.220 29.700 -0.057 0.000 1.040 171 E HN 1.282 nan 8.360 nan 0.000 0.469 172 G N 1.426 110.159 108.800 -0.112 0.000 2.184 172 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.206 172 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.206 172 G C 0.440 175.246 174.900 -0.156 0.000 0.995 172 G CA 0.087 45.118 45.100 -0.115 0.000 0.651 172 G HN 0.198 nan 8.290 nan 0.000 0.511 173 T N 0.323 114.781 114.554 -0.160 0.000 2.875 173 T HA 0.552 4.900 4.350 -0.002 0.000 0.284 173 T C -0.264 174.366 174.700 -0.116 0.000 0.995 173 T CA 0.143 62.159 62.100 -0.141 0.000 1.060 173 T CB 2.353 71.209 68.868 -0.021 0.000 0.967 173 T HN 0.813 nan 8.240 nan 0.000 0.476 174 C N 4.362 123.546 119.300 -0.193 0.000 2.396 174 C HA 0.770 5.228 4.460 -0.002 0.000 0.321 174 C C -0.808 174.185 174.990 0.005 0.000 1.233 174 C CA -0.910 58.052 59.018 -0.094 0.000 1.440 174 C CB -0.410 27.148 27.740 -0.303 0.000 2.110 174 C HN 0.882 nan 8.230 nan 0.000 0.473 175 L N 8.285 129.576 121.223 0.113 0.000 2.296 175 L HA 0.886 5.225 4.340 -0.002 0.000 0.286 175 L C -0.202 176.613 176.870 -0.091 0.000 1.023 175 L CA 0.161 54.989 54.840 -0.020 0.000 0.812 175 L CB 1.527 43.501 42.059 -0.142 0.000 1.223 175 L HN 0.726 nan 8.230 nan 0.000 0.421 176 V N 0.780 120.566 119.914 -0.214 0.000 3.165 176 V HA 0.882 5.000 4.120 -0.002 0.000 0.309 176 V C -0.410 175.609 176.094 -0.126 0.000 1.267 176 V CA -0.166 61.968 62.300 -0.277 0.000 1.067 176 V CB 1.732 33.166 31.823 -0.648 0.000 1.082 176 V HN 0.849 nan 8.190 nan 0.000 0.451 177 T N -2.800 111.749 114.554 -0.008 0.000 2.887 177 T HA 0.573 4.921 4.350 -0.002 0.000 0.288 177 T C 0.390 175.294 174.700 0.340 0.000 1.021 177 T CA -0.235 61.957 62.100 0.153 0.000 1.000 177 T CB 2.171 71.099 68.868 0.099 0.000 1.034 177 T HN 0.793 nan 8.240 nan 0.000 0.467 178 E N 0.646 121.073 120.200 0.378 0.000 2.106 178 E HA -0.144 4.205 4.350 -0.002 0.000 0.192 178 E C 1.821 178.495 176.600 0.125 0.000 0.984 178 E CA 0.897 57.452 56.400 0.258 0.000 0.806 178 E CB 0.064 29.808 29.700 0.074 0.000 0.750 178 E HN 0.902 nan 8.360 nan 0.000 0.458 179 E N 0.348 120.604 120.200 0.094 0.000 2.118 179 E HA -0.231 4.118 4.350 -0.002 0.000 0.195 179 E C 1.994 178.617 176.600 0.039 0.000 0.992 179 E CA 1.211 57.636 56.400 0.042 0.000 0.804 179 E CB -0.004 29.715 29.700 0.031 0.000 0.741 179 E HN 0.256 nan 8.360 nan 0.000 0.458 180 C N -0.375 118.971 119.300 0.076 0.000 2.668 180 C HA 0.126 4.585 4.460 -0.002 0.000 0.283 180 C C 2.514 177.541 174.990 0.062 0.000 1.317 180 C CA 0.008 59.068 59.018 0.071 0.000 1.696 180 C CB -1.050 26.768 27.740 0.130 0.000 2.138 180 C HN 0.466 nan 8.230 nan 0.000 0.520 181 L N 1.078 122.370 121.223 0.115 0.000 2.083 181 L HA -0.049 4.290 4.340 -0.002 0.000 0.209 181 L C 2.063 178.969 176.870 0.059 0.000 1.083 181 L CA 1.348 56.249 54.840 0.101 0.000 0.752 181 L CB -0.563 41.635 42.059 0.232 0.000 0.899 181 L HN 0.439 nan 8.230 nan 0.000 0.433 182 L N -0.652 120.602 121.223 0.051 0.000 2.612 182 L HA 0.061 4.400 4.340 -0.002 0.000 0.230 182 L C 0.872 177.713 176.870 -0.048 0.000 1.140 182 L CA -0.265 54.547 54.840 -0.048 0.000 0.896 182 L CB -0.601 41.378 42.059 -0.133 0.000 1.065 182 L HN 0.262 nan 8.230 nan 0.000 0.447 183 N N 2.255 120.938 118.700 -0.029 0.000 2.492 183 N HA -0.054 4.685 4.740 -0.002 0.000 0.260 183 N C 1.096 176.579 175.510 -0.046 0.000 1.215 183 N CA 0.145 53.172 53.050 -0.039 0.000 0.923 183 N CB 1.154 39.617 38.487 -0.039 0.000 1.092 183 N HN 0.295 nan 8.380 nan 0.000 0.448 184 K N 1.875 122.248 120.400 -0.045 0.000 2.442 184 K HA -0.127 4.192 4.320 -0.002 0.000 0.198 184 K C 0.662 177.236 176.600 -0.042 0.000 1.042 184 K CA 1.050 57.314 56.287 -0.037 0.000 0.958 184 K CB -0.152 32.328 32.500 -0.033 0.000 0.766 184 K HN 0.472 nan 8.250 nan 0.000 0.474 185 N N 0.473 119.137 118.700 -0.060 0.000 2.461 185 N HA -0.040 4.699 4.740 -0.002 0.000 0.188 185 N C 0.942 176.384 175.510 -0.114 0.000 1.134 185 N CA 0.153 53.151 53.050 -0.086 0.000 0.878 185 N CB 0.270 38.696 38.487 -0.101 0.000 0.972 185 N HN 0.108 nan 8.380 nan 0.000 0.456 186 R N 0.259 120.707 120.500 -0.086 0.000 1.933 186 R HA 0.289 4.627 4.340 -0.002 0.000 0.167 186 R C -0.164 176.115 176.300 -0.036 0.000 1.823 186 R CA 0.358 56.399 56.100 -0.099 0.000 1.418 186 R CB -0.622 29.623 30.300 -0.091 0.000 1.174 186 R HN 0.172 nan 8.270 nan 0.000 0.476 187 N N 2.141 120.836 118.700 -0.009 0.000 2.757 187 N HA 0.195 4.934 4.740 -0.002 0.000 0.296 187 N C -2.080 173.457 175.510 0.045 0.000 1.874 187 N CA -0.898 52.197 53.050 0.075 0.000 0.885 187 N CB 1.533 39.977 38.487 -0.072 0.000 1.242 187 N HN 0.119 nan 8.380 nan 0.000 0.488 188 P HA -0.121 nan 4.420 nan 0.000 0.228 188 P C 0.403 177.750 177.300 0.078 0.000 1.151 188 P CA 1.063 64.195 63.100 0.053 0.000 0.770 188 P CB 0.056 31.781 31.700 0.042 0.000 0.786 192 K N 0.613 120.895 120.400 -0.197 0.000 2.032 192 K HA -0.161 4.158 4.320 -0.002 0.000 0.209 192 K C 1.493 177.985 176.600 -0.179 0.000 1.048 192 K CA 2.378 58.507 56.287 -0.264 0.000 0.927 192 K CB -0.435 31.810 32.500 -0.425 0.000 0.712 192 K HN 0.611 nan 8.250 nan 0.000 0.441 193 E N 0.640 120.755 120.200 -0.142 0.000 2.110 193 E HA -0.187 4.162 4.350 -0.002 0.000 0.193 193 E C 2.096 178.662 176.600 -0.057 0.000 0.988 193 E CA 1.466 57.814 56.400 -0.085 0.000 0.804 193 E CB -0.025 29.641 29.700 -0.057 0.000 0.745 193 E HN 0.406 nan 8.360 nan 0.000 0.458 194 Q N -0.201 119.560 119.800 -0.064 0.000 2.079 194 Q HA -0.054 4.285 4.340 -0.002 0.000 0.200 194 Q C 2.220 178.195 176.000 -0.042 0.000 0.974 194 Q CA 0.966 56.745 55.803 -0.040 0.000 0.840 194 Q CB -0.088 28.613 28.738 -0.061 0.000 0.898 194 Q HN 0.318 nan 8.270 nan 0.000 0.430 195 I N 0.900 121.422 120.570 -0.080 0.000 2.179 195 I HA -0.287 3.882 4.170 -0.002 0.000 0.242 195 I C 2.083 178.155 176.117 -0.075 0.000 1.088 195 I CA 1.278 62.531 61.300 -0.078 0.000 1.357 195 I CB -0.250 37.717 38.000 -0.054 0.000 1.051 195 I HN 0.234 nan 8.210 nan 0.000 0.409 196 E N 0.409 120.516 120.200 -0.155 0.000 2.070 196 E HA -0.315 4.034 4.350 -0.002 0.000 0.197 196 E C 2.065 178.705 176.600 0.066 0.000 1.004 196 E CA 1.657 57.851 56.400 -0.343 0.000 0.805 196 E CB -0.120 29.301 29.700 -0.466 0.000 0.744 196 E HN 0.353 nan 8.360 nan 0.000 0.451 197 E N 0.691 120.939 120.200 0.080 0.000 2.110 197 E HA -0.191 4.157 4.350 -0.002 0.000 0.193 197 E C 1.881 178.609 176.600 0.214 0.000 0.988 197 E CA 1.084 57.578 56.400 0.158 0.000 0.804 197 E CB 0.104 29.873 29.700 0.115 0.000 0.745 197 E HN 0.142 nan 8.360 nan 0.000 0.458 198 E N 0.043 120.353 120.200 0.183 0.000 2.072 198 E HA -0.128 4.221 4.350 -0.002 0.000 0.191 198 E C 2.265 179.069 176.600 0.340 0.000 0.985 198 E CA 0.744 57.302 56.400 0.263 0.000 0.801 198 E CB -0.295 29.473 29.700 0.114 0.000 0.750 198 E HN 0.368 nan 8.360 nan 0.000 0.452 199 L N 0.750 122.136 121.223 0.272 0.000 2.141 199 L HA -0.154 4.185 4.340 -0.002 0.000 0.209 199 L C 2.402 179.509 176.870 0.396 0.000 1.094 199 L CA 1.072 56.128 54.840 0.361 0.000 0.763 199 L CB -0.335 41.942 42.059 0.363 0.000 0.908 199 L HN 0.058 nan 8.230 nan 0.000 0.437 200 K N 0.497 121.143 120.400 0.410 0.000 2.026 200 K HA -0.195 4.123 4.320 -0.002 0.000 0.208 200 K C 2.136 178.874 176.600 0.231 0.000 1.048 200 K CA 1.431 57.888 56.287 0.282 0.000 0.929 200 K CB -0.119 32.541 32.500 0.267 0.000 0.713 200 K HN 0.225 nan 8.250 nan 0.000 0.439 201 K N -0.506 120.062 120.400 0.280 0.000 2.148 201 K HA -0.136 4.182 4.320 -0.002 0.000 0.204 201 K C 1.774 178.442 176.600 0.114 0.000 1.050 201 K CA 1.347 57.769 56.287 0.225 0.000 0.942 201 K CB -0.002 32.699 32.500 0.335 0.000 0.724 201 K HN 0.150 nan 8.250 nan 0.000 0.446 202 Y N -0.319 120.066 120.300 0.143 0.000 2.500 202 Y HA 0.135 4.684 4.550 -0.002 0.000 0.284 202 Y C 1.581 177.529 175.900 0.079 0.000 1.118 202 Y CA 0.429 58.577 58.100 0.079 0.000 1.241 202 Y CB 0.419 39.016 38.460 0.228 0.000 1.171 202 Y HN -0.127 nan 8.280 nan 0.000 0.540 203 L N -1.538 119.859 121.223 0.290 0.000 2.529 203 L HA 0.260 4.599 4.340 -0.002 0.000 0.223 203 L C 1.435 178.407 176.870 0.170 0.000 1.113 203 L CA 0.719 55.687 54.840 0.212 0.000 0.861 203 L CB -0.379 41.812 42.059 0.220 0.000 1.012 203 L HN 0.364 nan 8.230 nan 0.000 0.461 204 G N 1.492 110.380 108.800 0.146 0.000 2.176 204 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.252 204 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.252 204 G C 0.226 175.169 174.900 0.072 0.000 1.024 204 G CA 0.327 45.506 45.100 0.131 0.000 0.755 204 G HN 0.259 nan 8.290 nan 0.000 0.507 205 V N -3.772 116.166 119.914 0.039 0.000 2.973 205 V HA 0.832 4.951 4.120 -0.002 0.000 0.314 205 V C 0.824 176.866 176.094 -0.088 0.000 1.066 205 V CA -0.025 62.227 62.300 -0.080 0.000 1.021 205 V CB 1.737 33.427 31.823 -0.222 0.000 1.076 205 V HN 0.215 nan 8.190 nan 0.000 0.462 206 Q N 0.872 120.586 119.800 -0.144 0.000 2.322 206 Q HA 0.387 4.726 4.340 -0.002 0.000 0.250 206 Q C 0.629 176.582 176.000 -0.080 0.000 0.853 206 Q CA 0.390 56.156 55.803 -0.063 0.000 0.951 206 Q CB 1.343 30.061 28.738 -0.034 0.000 1.114 206 Q HN 0.859 nan 8.270 nan 0.000 0.523 207 S N -0.649 114.886 115.700 -0.276 0.000 2.556 207 S HA 0.703 5.172 4.470 -0.002 0.000 0.271 207 S C -1.911 172.390 174.600 -0.498 0.000 1.135 207 S CA -0.643 57.451 58.200 -0.176 0.000 0.858 207 S CB 0.770 63.953 63.200 -0.027 0.000 1.114 207 S HN 0.111 nan 8.310 nan 0.000 0.468 208 F N 1.907 121.898 119.950 0.067 0.000 2.546 208 F HA 0.640 5.166 4.527 -0.002 0.000 0.320 208 F C -0.128 175.679 175.800 0.012 0.000 1.076 208 F CA -0.742 57.242 58.000 -0.027 0.000 0.928 208 F CB 1.692 40.637 39.000 -0.092 0.000 1.189 208 F HN 0.365 nan 8.300 nan 0.000 0.465 209 I N 1.978 122.595 120.570 0.078 0.000 2.390 209 I HA 0.189 4.357 4.170 -0.002 0.000 0.283 209 I C -1.445 174.681 176.117 0.014 0.000 1.016 209 I CA -0.450 60.906 61.300 0.092 0.000 1.151 209 I CB 0.938 38.976 38.000 0.065 0.000 1.293 209 I HN 0.539 nan 8.210 nan 0.000 0.458 210 W N 7.526 128.891 121.300 0.108 0.000 2.311 210 W HA 0.461 5.120 4.660 -0.002 0.000 0.317 210 W C -0.322 176.217 176.519 0.034 0.000 1.065 210 W CA -0.368 57.016 57.345 0.065 0.000 1.364 210 W CB 0.735 30.218 29.460 0.037 0.000 1.233 210 W HN 0.217 nan 8.180 nan 0.000 0.409 211 L N 6.465 127.809 121.223 0.201 0.000 2.349 211 L HA 0.204 4.543 4.340 -0.002 0.000 0.275 211 L C -1.329 175.638 176.870 0.160 0.000 1.115 211 L CA -1.755 53.167 54.840 0.137 0.000 0.820 211 L CB 0.982 43.082 42.059 0.069 0.000 1.135 211 L HN 0.166 nan 8.230 nan 0.000 0.445 212 P HA -0.025 nan 4.420 nan 0.000 0.217 212 P C -0.098 177.245 177.300 0.071 0.000 1.150 212 P CA 1.308 64.458 63.100 0.084 0.000 0.832 212 P CB 0.336 32.060 31.700 0.041 0.000 0.787 213 R N -1.644 118.890 120.500 0.056 0.000 2.808 213 R HA 0.602 4.941 4.340 -0.002 0.000 0.272 213 R C 0.397 176.721 176.300 0.040 0.000 0.995 213 R CA -0.732 55.393 56.100 0.041 0.000 0.917 213 R CB 1.810 32.125 30.300 0.025 0.000 1.217 213 R HN -0.010 nan 8.270 nan 0.000 0.471 214 G N 0.793 109.612 108.800 0.032 0.000 2.695 214 G HA2 0.342 4.301 3.960 -0.002 0.000 0.213 214 G HA3 0.342 4.301 3.960 -0.002 0.000 0.213 214 G C -0.945 173.967 174.900 0.019 0.000 1.406 214 G CA -0.584 44.532 45.100 0.028 0.000 1.049 214 G HN 0.335 nan 8.290 nan 0.000 0.573 215 L N -0.194 121.032 121.223 0.005 0.000 2.416 215 L HA 0.323 4.662 4.340 -0.002 0.000 0.272 215 L C -0.048 176.820 176.870 -0.003 0.000 1.161 215 L CA -0.622 54.219 54.840 0.002 0.000 0.845 215 L CB 0.526 42.570 42.059 -0.025 0.000 1.119 215 L HN 0.463 nan 8.230 nan 0.000 0.464 216 Y N 4.908 125.162 120.300 -0.078 0.000 2.712 216 Y HA 0.332 4.881 4.550 -0.002 0.000 0.333 216 Y C 1.285 177.124 175.900 -0.101 0.000 1.225 216 Y CA 0.878 58.928 58.100 -0.082 0.000 1.499 216 Y CB 0.547 38.959 38.460 -0.080 0.000 1.288 216 Y HN 0.851 nan 8.280 nan 0.000 0.575 217 G N 4.042 112.245 108.800 -0.996 0.000 2.225 217 G HA2 -0.301 3.657 3.960 -0.002 0.000 0.254 217 G HA3 -0.301 3.657 3.960 -0.002 0.000 0.254 217 G C 0.311 174.967 174.900 -0.407 0.000 0.988 217 G CA 0.253 44.904 45.100 -0.748 0.000 0.625 217 G HN 0.731 nan 8.290 nan 0.000 0.527 218 D N 1.441 121.655 120.400 -0.310 0.000 3.057 218 D HA 0.314 4.952 4.640 -0.002 0.000 0.246 218 D C 1.711 177.857 176.300 -0.256 0.000 1.238 218 D CA 0.079 53.924 54.000 -0.259 0.000 0.949 218 D CB -0.289 40.396 40.800 -0.192 0.000 1.086 218 D HN 0.658 nan 8.370 nan 0.000 0.487 219 E N -0.302 119.740 120.200 -0.263 0.000 2.150 219 E HA -0.150 4.199 4.350 -0.002 0.000 0.193 219 E C 1.031 177.472 176.600 -0.266 0.000 0.985 219 E CA 0.612 56.874 56.400 -0.228 0.000 0.814 219 E CB 0.189 29.770 29.700 -0.198 0.000 0.752 219 E HN 0.293 nan 8.360 nan 0.000 0.466 220 D N 0.548 120.739 120.400 -0.348 0.000 2.154 220 D HA -0.187 4.452 4.640 -0.002 0.000 0.190 220 D C 2.132 178.138 176.300 -0.490 0.000 1.003 220 D CA 2.478 56.198 54.000 -0.467 0.000 0.849 220 D CB -0.266 40.124 40.800 -0.684 0.000 0.942 220 D HN 0.342 nan 8.370 nan 0.000 0.446 221 T N -3.886 110.349 114.554 -0.532 0.000 3.040 221 T HA 0.114 4.463 4.350 -0.002 0.000 0.250 221 T C 0.189 174.709 174.700 -0.301 0.000 1.058 221 T CA 0.127 61.878 62.100 -0.582 0.000 0.988 221 T CB -0.253 67.971 68.868 -1.074 0.000 0.993 221 T HN 0.131 nan 8.240 nan 0.000 0.519 222 N N 1.361 119.930 118.700 -0.218 0.000 2.738 222 N HA -0.072 4.667 4.740 -0.002 0.000 0.249 222 N C 0.628 176.098 175.510 -0.067 0.000 1.047 222 N CA 0.557 53.535 53.050 -0.119 0.000 0.707 222 N CB -1.636 36.803 38.487 -0.079 0.000 0.937 222 N HN 0.956 nan 8.380 nan 0.000 0.545 223 G N -0.540 108.209 108.800 -0.086 0.000 2.248 223 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.252 223 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.252 223 G C -0.180 174.768 174.900 0.081 0.000 1.085 223 G CA -0.003 45.090 45.100 -0.012 0.000 0.845 223 G HN 0.825 nan 8.290 nan 0.000 0.494 224 H N -1.155 117.887 119.070 -0.046 0.000 3.173 224 H HA 0.020 4.575 4.556 -0.002 0.000 0.311 224 H C 1.897 177.212 175.328 -0.023 0.000 0.972 224 H CA 0.211 56.241 56.048 -0.029 0.000 1.384 224 H CB 0.737 30.483 29.762 -0.026 0.000 1.349 224 H HN 0.271 nan 8.280 nan 0.000 0.582 225 I N 3.166 123.755 120.570 0.031 0.000 2.335 225 I HA -0.274 3.894 4.170 -0.002 0.000 0.251 225 I C 2.079 178.225 176.117 0.049 0.000 1.129 225 I CA 1.702 63.012 61.300 0.017 0.000 1.402 225 I CB -0.302 37.687 38.000 -0.020 0.000 1.069 225 I HN 0.758 nan 8.210 nan 0.000 0.424 226 D N -0.768 119.623 120.400 -0.016 0.000 2.371 226 D HA -0.102 4.537 4.640 -0.002 0.000 0.221 226 D C 0.862 177.189 176.300 0.046 0.000 0.986 226 D CA 0.322 54.317 54.000 -0.009 0.000 0.899 226 D CB -0.644 40.089 40.800 -0.112 0.000 0.902 226 D HN 0.335 nan 8.370 nan 0.000 0.530 230 C N 2.963 122.157 119.300 -0.177 0.000 3.173 230 C HA 0.856 5.315 4.460 -0.002 0.000 0.310 230 C C -0.704 174.136 174.990 -0.251 0.000 1.306 230 C CA -0.896 57.863 59.018 -0.431 0.000 1.426 230 C CB 0.563 27.931 27.740 -0.621 0.000 1.800 230 C HN 0.850 nan 8.230 nan 0.000 0.470 231 F N 1.259 121.153 119.950 -0.093 0.000 2.471 231 F HA 0.502 5.028 4.527 -0.002 0.000 0.353 231 F C 1.373 177.352 175.800 0.298 0.000 1.113 231 F CA 0.621 58.713 58.000 0.153 0.000 1.262 231 F CB 0.902 40.104 39.000 0.338 0.000 1.146 231 F HN 0.954 nan 8.300 nan 0.000 0.578 232 A N 3.488 126.499 122.820 0.318 0.000 2.063 232 A HA 0.302 4.620 4.320 -0.002 0.000 0.211 232 A C 0.554 177.889 177.584 -0.415 0.000 1.177 232 A CA 0.391 52.451 52.037 0.038 0.000 0.759 232 A CB 0.057 18.866 19.000 -0.317 0.000 0.857 232 A HN 0.820 nan 8.150 nan 0.000 0.468 233 R N -2.892 117.358 120.500 -0.415 0.000 2.774 233 R HA 0.356 4.694 4.340 -0.002 0.000 0.279 233 R C -3.520 172.674 176.300 -0.178 0.000 1.022 233 R CA -1.651 53.965 56.100 -0.806 0.000 0.855 233 R CB -0.230 29.697 30.300 -0.620 0.000 1.279 233 R HN -0.201 nan 8.270 nan 0.000 0.485 234 P HA 0.068 nan 4.420 nan 0.000 0.263 234 P C 0.505 177.825 177.300 0.032 0.000 1.195 234 P CA 1.937 65.050 63.100 0.023 0.000 0.762 234 P CB 0.616 32.334 31.700 0.030 0.000 0.799 235 G N 1.340 110.209 108.800 0.114 0.000 2.176 235 G HA2 -0.178 3.780 3.960 -0.002 0.000 0.253 235 G HA3 -0.178 3.780 3.960 -0.002 0.000 0.253 235 G C -0.104 174.859 174.900 0.106 0.000 0.979 235 G CA -0.065 45.102 45.100 0.111 0.000 0.641 235 G HN 0.544 nan 8.290 nan 0.000 0.530 236 V N 0.596 120.594 119.914 0.140 0.000 2.686 236 V HA 0.756 4.874 4.120 -0.002 0.000 0.306 236 V C 0.313 176.467 176.094 0.101 0.000 1.065 236 V CA -0.332 62.001 62.300 0.055 0.000 0.894 236 V CB 1.968 33.758 31.823 -0.054 0.000 1.004 236 V HN 1.185 nan 8.190 nan 0.000 0.424 237 V N 2.787 122.709 119.914 0.014 0.000 2.960 237 V HA 0.782 4.900 4.120 -0.002 0.000 0.315 237 V C -0.877 175.208 176.094 -0.014 0.000 1.087 237 V CA -1.007 61.270 62.300 -0.038 0.000 0.982 237 V CB 2.130 33.850 31.823 -0.171 0.000 1.039 237 V HN 0.646 nan 8.190 nan 0.000 0.437 238 L N 3.265 124.506 121.223 0.031 0.000 2.296 238 L HA 0.676 5.014 4.340 -0.002 0.000 0.286 238 L C -0.694 176.224 176.870 0.081 0.000 1.023 238 L CA -0.471 54.420 54.840 0.084 0.000 0.812 238 L CB 1.610 43.798 42.059 0.215 0.000 1.223 238 L HN 0.670 nan 8.230 nan 0.000 0.421 239 L N 2.209 123.483 121.223 0.085 0.000 2.362 239 L HA 0.532 4.871 4.340 -0.002 0.000 0.275 239 L C -0.069 176.911 176.870 0.184 0.000 0.998 239 L CA 0.079 54.983 54.840 0.107 0.000 0.820 239 L CB 2.065 44.176 42.059 0.087 0.000 1.270 239 L HN 0.504 nan 8.230 nan 0.000 0.415 240 S N 4.771 120.576 115.700 0.176 0.000 2.549 240 S HA 0.216 4.685 4.470 -0.002 0.000 0.286 240 S C -0.944 173.783 174.600 0.211 0.000 1.314 240 S CA -0.085 58.228 58.200 0.189 0.000 1.062 240 S CB 0.065 63.337 63.200 0.120 0.000 0.865 240 S HN 0.642 nan 8.310 nan 0.000 0.498 241 W N 1.867 123.126 121.300 -0.068 0.000 3.127 241 W HA 0.476 5.135 4.660 -0.002 0.000 0.330 241 W C -0.920 175.451 176.519 -0.247 0.000 1.187 241 W CA -0.488 56.719 57.345 -0.229 0.000 1.198 241 W CB 2.096 31.302 29.460 -0.424 0.000 1.408 241 W HN 0.589 nan 8.180 nan 0.000 0.529 242 T N 2.477 116.400 114.554 -1.053 0.000 2.916 242 T HA 0.186 4.535 4.350 -0.002 0.000 0.305 242 T C -0.127 174.203 174.700 -0.617 0.000 1.119 242 T CA -0.331 61.432 62.100 -0.561 0.000 1.008 242 T CB 1.518 70.260 68.868 -0.211 0.000 1.129 242 T HN 0.382 nan 8.240 nan 0.000 0.480 243 D N 1.699 122.072 120.400 -0.044 0.000 2.340 243 D HA 0.098 4.736 4.640 -0.002 0.000 0.220 243 D C 0.013 176.271 176.300 -0.070 0.000 1.039 243 D CA 0.276 54.359 54.000 0.140 0.000 0.866 243 D CB 0.310 41.318 40.800 0.346 0.000 0.913 243 D HN 0.517 nan 8.370 nan 0.000 0.523 244 D N 0.919 121.249 120.400 -0.117 0.000 2.411 244 D HA 0.038 4.676 4.640 -0.002 0.000 0.225 244 D C 0.783 176.856 176.300 -0.378 0.000 1.156 244 D CA -0.109 53.781 54.000 -0.184 0.000 0.874 244 D CB 0.721 41.475 40.800 -0.077 0.000 1.034 244 D HN -0.032 nan 8.370 nan 0.000 0.502 245 E N 0.984 120.821 120.200 -0.604 0.000 2.333 245 E HA -0.138 4.211 4.350 -0.002 0.000 0.198 245 E C 1.657 178.070 176.600 -0.312 0.000 1.007 245 E CA 1.087 57.032 56.400 -0.758 0.000 0.845 245 E CB 0.155 29.449 29.700 -0.676 0.000 0.766 245 E HN 0.570 nan 8.360 nan 0.000 0.507 246 T N -1.412 113.017 114.554 -0.209 0.000 3.100 246 T HA -0.066 4.283 4.350 -0.002 0.000 0.253 246 T C 0.625 175.253 174.700 -0.120 0.000 1.118 246 T CA -0.054 61.968 62.100 -0.130 0.000 1.058 246 T CB 0.118 68.931 68.868 -0.091 0.000 0.953 246 T HN -0.123 nan 8.240 nan 0.000 0.515 247 D N 2.225 122.547 120.400 -0.129 0.000 2.277 247 D HA 0.266 4.905 4.640 -0.002 0.000 0.249 247 D C -1.790 174.369 176.300 -0.236 0.000 1.134 247 D CA -2.598 51.310 54.000 -0.153 0.000 0.863 247 D CB 1.926 42.661 40.800 -0.109 0.000 1.143 247 D HN -0.038 nan 8.370 nan 0.000 0.458 248 P HA -0.155 nan 4.420 nan 0.000 0.223 248 P C 1.017 178.045 177.300 -0.454 0.000 1.144 248 P CA 0.891 63.645 63.100 -0.576 0.000 0.783 248 P CB 0.301 31.300 31.700 -1.168 0.000 0.771 249 Q N -1.144 118.439 119.800 -0.362 0.000 2.170 249 Q HA -0.218 4.121 4.340 -0.002 0.000 0.203 249 Q C 1.940 177.832 176.000 -0.181 0.000 0.976 249 Q CA 1.467 57.182 55.803 -0.147 0.000 0.858 249 Q CB -1.270 27.427 28.738 -0.068 0.000 0.907 249 Q HN 0.247 nan 8.270 nan 0.000 0.433 250 Y N 1.084 121.202 120.300 -0.303 0.000 2.165 250 Y HA -0.224 4.325 4.550 -0.002 0.000 0.286 250 Y C 2.062 177.791 175.900 -0.284 0.000 1.155 250 Y CA 2.317 60.197 58.100 -0.366 0.000 1.164 250 Y CB -0.185 38.092 38.460 -0.305 0.000 0.978 250 Y HN 0.413 nan 8.280 nan 0.000 0.513 251 E N -0.062 120.032 120.200 -0.178 0.000 2.152 251 E HA -0.184 4.165 4.350 -0.002 0.000 0.192 251 E C 2.169 178.655 176.600 -0.190 0.000 0.983 251 E CA 0.743 57.034 56.400 -0.182 0.000 0.818 251 E CB -0.113 29.553 29.700 -0.057 0.000 0.758 251 E HN 0.498 nan 8.360 nan 0.000 0.467 252 R N 0.308 120.714 120.500 -0.156 0.000 2.075 252 R HA -0.020 4.318 4.340 -0.002 0.000 0.232 252 R C 2.671 178.894 176.300 -0.129 0.000 1.126 252 R CA 1.589 57.629 56.100 -0.101 0.000 0.963 252 R CB -0.144 30.130 30.300 -0.044 0.000 0.858 252 R HN 0.064 nan 8.270 nan 0.000 0.435 253 S N 0.257 115.818 115.700 -0.232 0.000 2.368 253 S HA -0.092 4.376 4.470 -0.002 0.000 0.225 253 S C 2.075 176.595 174.600 -0.134 0.000 1.030 253 S CA 1.139 59.216 58.200 -0.206 0.000 0.999 253 S CB -0.095 62.823 63.200 -0.469 0.000 0.844 253 S HN 0.063 nan 8.310 nan 0.000 0.459 254 V N 1.960 121.656 119.914 -0.364 0.000 2.427 254 V HA -0.166 3.953 4.120 -0.002 0.000 0.248 254 V C 2.531 178.585 176.094 -0.066 0.000 1.051 254 V CA 1.915 64.092 62.300 -0.204 0.000 1.048 254 V CB -0.584 30.976 31.823 -0.439 0.000 0.666 254 V HN 0.580 nan 8.190 nan 0.000 0.456 255 E N 0.659 120.805 120.200 -0.090 0.000 2.077 255 E HA -0.223 4.126 4.350 -0.002 0.000 0.193 255 E C 2.212 178.814 176.600 0.004 0.000 0.989 255 E CA 1.447 57.828 56.400 -0.033 0.000 0.800 255 E CB -0.228 29.451 29.700 -0.036 0.000 0.746 255 E HN 0.527 nan 8.360 nan 0.000 0.452 256 A N 1.429 124.255 122.820 0.010 0.000 1.883 256 A HA -0.181 4.138 4.320 -0.002 0.000 0.217 256 A C 2.204 179.815 177.584 0.045 0.000 1.186 256 A CA 1.477 53.534 52.037 0.034 0.000 0.624 256 A CB -0.810 18.213 19.000 0.038 0.000 0.822 256 A HN 0.407 nan 8.150 nan 0.000 0.444 257 L N -0.067 121.202 121.223 0.076 0.000 2.012 257 L HA -0.151 4.188 4.340 -0.002 0.000 0.210 257 L C 2.623 179.513 176.870 0.033 0.000 1.073 257 L CA 2.650 57.529 54.840 0.065 0.000 0.748 257 L CB -0.877 41.256 42.059 0.122 0.000 0.891 257 L HN 0.374 nan 8.230 nan 0.000 0.431 258 S N -1.404 114.316 115.700 0.034 0.000 2.353 258 S HA -0.192 4.276 4.470 -0.002 0.000 0.222 258 S C 2.000 176.617 174.600 0.027 0.000 1.035 258 S CA 1.730 59.945 58.200 0.025 0.000 1.025 258 S CB -0.514 62.698 63.200 0.020 0.000 0.902 258 S HN 0.317 nan 8.310 nan 0.000 0.440 259 V N 2.065 121.999 119.914 0.033 0.000 2.255 259 V HA -0.189 3.930 4.120 -0.002 0.000 0.247 259 V C 2.442 178.561 176.094 0.042 0.000 1.051 259 V CA 2.126 64.453 62.300 0.045 0.000 1.018 259 V CB -0.735 31.123 31.823 0.059 0.000 0.641 259 V HN 0.480 nan 8.190 nan 0.000 0.445 260 L N 0.764 122.005 121.223 0.029 0.000 2.046 260 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 260 L C 2.604 179.484 176.870 0.017 0.000 1.077 260 L CA 1.903 56.754 54.840 0.018 0.000 0.747 260 L CB -0.702 41.355 42.059 -0.003 0.000 0.896 260 L HN 0.552 nan 8.230 nan 0.000 0.432 261 S N -1.339 114.368 115.700 0.010 0.000 2.515 261 S HA -0.055 4.413 4.470 -0.002 0.000 0.231 261 S C 1.314 175.924 174.600 0.016 0.000 0.987 261 S CA 0.605 58.809 58.200 0.006 0.000 0.936 261 S CB -0.288 62.909 63.200 -0.004 0.000 0.766 261 S HN 0.437 nan 8.310 nan 0.000 0.528 262 N N 1.235 119.951 118.700 0.026 0.000 2.273 262 N HA 0.286 5.024 4.740 -0.002 0.000 0.231 262 N C -0.832 174.705 175.510 0.044 0.000 1.134 262 N CA 0.036 53.105 53.050 0.032 0.000 0.856 262 N CB 0.916 39.422 38.487 0.032 0.000 1.068 262 N HN 0.244 nan 8.380 nan 0.000 0.510 263 S N 0.708 116.436 115.700 0.048 0.000 2.549 263 S HA 0.554 5.023 4.470 -0.002 0.000 0.297 263 S C -0.257 174.380 174.600 0.063 0.000 1.115 263 S CA -0.501 57.738 58.200 0.065 0.000 1.059 263 S CB 1.772 65.014 63.200 0.069 0.000 1.046 263 S HN 0.006 nan 8.310 nan 0.000 0.506 264 I N 3.126 123.738 120.570 0.071 0.000 2.509 264 I HA 0.313 4.482 4.170 -0.002 0.000 0.293 264 I C 0.024 176.187 176.117 0.077 0.000 1.020 264 I CA -1.062 60.277 61.300 0.065 0.000 1.088 264 I CB 1.806 39.838 38.000 0.053 0.000 1.267 264 I HN 0.687 nan 8.210 nan 0.000 0.430 265 D N 4.863 125.310 120.400 0.078 0.000 2.414 265 D HA 0.211 4.850 4.640 -0.002 0.000 0.259 265 D C 1.036 177.357 176.300 0.035 0.000 1.269 265 D CA -0.268 53.778 54.000 0.077 0.000 1.028 265 D CB 0.743 41.601 40.800 0.098 0.000 1.093 265 D HN 0.507 nan 8.370 nan 0.000 0.545 266 A N -0.416 122.406 122.820 0.003 0.000 2.070 266 A HA -0.128 4.191 4.320 -0.002 0.000 0.220 266 A C 1.800 179.376 177.584 -0.013 0.000 1.159 266 A CA 0.899 52.924 52.037 -0.021 0.000 0.656 266 A CB -0.390 18.571 19.000 -0.065 0.000 0.800 266 A HN 0.409 nan 8.150 nan 0.000 0.453 267 R N -1.229 119.265 120.500 -0.010 0.000 2.388 267 R HA 0.216 4.555 4.340 -0.002 0.000 0.247 267 R C 1.062 177.365 176.300 0.004 0.000 0.931 267 R CA 0.619 56.714 56.100 -0.008 0.000 1.082 267 R CB -0.433 29.859 30.300 -0.014 0.000 1.135 267 R HN 0.781 nan 8.270 nan 0.000 0.525 268 G N 1.736 110.544 108.800 0.014 0.000 2.141 268 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.242 268 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.242 268 G C -0.004 174.909 174.900 0.021 0.000 0.982 268 G CA -0.173 44.939 45.100 0.019 0.000 0.662 268 G HN 0.294 nan 8.290 nan 0.000 0.527 269 R N 0.519 121.034 120.500 0.025 0.000 2.410 269 R HA 0.477 4.816 4.340 -0.002 0.000 0.288 269 R C 0.571 176.893 176.300 0.037 0.000 1.051 269 R CA -0.457 55.659 56.100 0.027 0.000 1.021 269 R CB 0.905 31.222 30.300 0.030 0.000 1.032 269 R HN 0.120 nan 8.270 nan 0.000 0.481 270 K N 2.235 122.652 120.400 0.029 0.000 2.295 270 K HA 0.155 4.474 4.320 -0.002 0.000 0.270 270 K C 0.171 176.792 176.600 0.036 0.000 1.011 270 K CA -0.274 56.031 56.287 0.030 0.000 0.953 270 K CB 0.666 33.176 32.500 0.017 0.000 0.956 270 K HN 0.320 nan 8.250 nan 0.000 0.477 271 I N 3.387 123.981 120.570 0.041 0.000 2.371 271 I HA 0.064 4.233 4.170 -0.002 0.000 0.290 271 I C 0.486 176.611 176.117 0.013 0.000 1.028 271 I CA 0.010 61.337 61.300 0.046 0.000 1.345 271 I CB 1.000 39.029 38.000 0.049 0.000 1.407 271 I HN 0.437 nan 8.210 nan 0.000 0.501 272 Q N 4.748 124.551 119.800 0.004 0.000 2.256 272 Q HA 0.556 4.895 4.340 -0.002 0.000 0.257 272 Q C -0.932 175.045 176.000 -0.039 0.000 0.936 272 Q CA -0.676 55.112 55.803 -0.025 0.000 0.903 272 Q CB 2.710 31.427 28.738 -0.035 0.000 1.263 272 Q HN 0.380 nan 8.270 nan 0.000 0.440 273 V N 4.054 123.931 119.914 -0.062 0.000 2.417 273 V HA 0.432 4.551 4.120 -0.002 0.000 0.291 273 V C -0.294 175.740 176.094 -0.100 0.000 1.024 273 V CA -0.595 61.659 62.300 -0.077 0.000 0.861 273 V CB 1.396 33.163 31.823 -0.093 0.000 0.985 273 V HN 0.660 nan 8.190 nan 0.000 0.436 274 I N 4.707 125.230 120.570 -0.079 0.000 2.354 274 I HA 0.386 4.554 4.170 -0.002 0.000 0.292 274 I C 0.245 176.325 176.117 -0.062 0.000 0.989 274 I CA -0.597 60.655 61.300 -0.079 0.000 1.188 274 I CB 1.392 39.355 38.000 -0.062 0.000 1.342 274 I HN 0.499 nan 8.210 nan 0.000 0.457 275 K N 5.903 126.236 120.400 -0.112 0.000 2.339 275 K HA 0.356 4.675 4.320 -0.002 0.000 0.286 275 K C -0.869 175.805 176.600 0.124 0.000 1.050 275 K CA -0.518 55.712 56.287 -0.095 0.000 0.956 275 K CB 1.086 33.326 32.500 -0.432 0.000 0.990 275 K HN 0.262 nan 8.250 nan 0.000 0.475 276 L N 5.070 126.419 121.223 0.211 0.000 2.353 276 L HA 0.271 4.610 4.340 -0.002 0.000 0.270 276 L C -1.394 175.722 176.870 0.410 0.000 1.003 276 L CA -0.594 54.422 54.840 0.295 0.000 0.862 276 L CB 0.230 42.451 42.059 0.270 0.000 1.221 276 L HN 0.419 nan 8.230 nan 0.000 0.430 277 Y N 4.773 125.231 120.300 0.263 0.000 2.526 277 Y HA 0.208 4.757 4.550 -0.002 0.000 0.330 277 Y C 1.085 177.213 175.900 0.380 0.000 1.156 277 Y CA 0.030 58.321 58.100 0.318 0.000 1.419 277 Y CB 0.294 38.905 38.460 0.252 0.000 1.250 277 Y HN 0.556 nan 8.280 nan 0.000 0.540 278 I N 4.068 124.878 120.570 0.399 0.000 2.993 278 I HA 0.261 4.430 4.170 -0.002 0.000 0.286 278 I C -2.197 174.134 176.117 0.355 0.000 1.215 278 I CA -2.123 59.366 61.300 0.315 0.000 1.393 278 I CB 0.255 38.308 38.000 0.089 0.000 1.371 278 I HN 0.328 nan 8.210 nan 0.000 0.602 279 P HA 0.002 nan 4.420 nan 0.000 0.273 279 P C -0.509 176.853 177.300 0.103 0.000 1.250 279 P CA -0.182 63.061 63.100 0.238 0.000 0.793 279 P CB 0.397 32.167 31.700 0.116 0.000 1.011 280 E N 1.114 121.382 120.200 0.113 0.000 2.481 280 E HA 0.012 4.360 4.350 -0.002 0.000 0.263 280 E C -1.875 174.721 176.600 -0.007 0.000 0.992 280 E CA -1.261 55.181 56.400 0.070 0.000 0.938 280 E CB -0.381 29.371 29.700 0.087 0.000 0.933 280 E HN 0.254 nan 8.360 nan 0.000 0.453 281 P HA -0.021 nan 4.420 nan 0.000 0.265 281 P C -0.956 176.161 177.300 -0.304 0.000 1.193 281 P CA 0.636 63.616 63.100 -0.200 0.000 0.765 281 P CB 0.389 32.010 31.700 -0.131 0.000 0.823 282 L N 3.797 124.719 121.223 -0.501 0.000 2.334 282 L HA 0.541 4.880 4.340 -0.002 0.000 0.273 282 L C -0.265 176.221 176.870 -0.642 0.000 1.013 282 L CA -0.694 53.920 54.840 -0.378 0.000 0.816 282 L CB 0.995 42.902 42.059 -0.253 0.000 1.278 282 L HN 0.399 nan 8.230 nan 0.000 0.431 286 E N 0.678 120.900 120.200 0.037 0.000 2.085 286 E HA -0.179 4.170 4.350 -0.002 0.000 0.194 286 E C 1.704 178.328 176.600 0.041 0.000 0.994 286 E CA 1.584 58.002 56.400 0.030 0.000 0.801 286 E CB -0.101 29.613 29.700 0.023 0.000 0.743 286 E HN 0.815 nan 8.360 nan 0.000 0.453 287 E N 0.873 121.105 120.200 0.055 0.000 2.110 287 E HA -0.205 4.144 4.350 -0.002 0.000 0.193 287 E C 1.792 178.454 176.600 0.104 0.000 0.988 287 E CA 0.931 57.379 56.400 0.079 0.000 0.804 287 E CB 0.122 29.871 29.700 0.082 0.000 0.745 287 E HN 0.323 nan 8.360 nan 0.000 0.458 288 E N 0.023 120.275 120.200 0.087 0.000 2.051 288 E HA -0.144 4.205 4.350 -0.002 0.000 0.192 288 E C 2.132 178.749 176.600 0.030 0.000 0.991 288 E CA 1.187 57.638 56.400 0.084 0.000 0.799 288 E CB -0.156 29.589 29.700 0.075 0.000 0.748 288 E HN 0.052 nan 8.360 nan 0.000 0.449 289 S N 0.530 116.240 115.700 0.017 0.000 2.399 289 S HA -0.151 4.318 4.470 -0.002 0.000 0.231 289 S C 2.036 176.619 174.600 -0.027 0.000 1.022 289 S CA 1.472 59.666 58.200 -0.010 0.000 0.983 289 S CB -0.222 62.976 63.200 -0.003 0.000 0.803 289 S HN 0.355 nan 8.310 nan 0.000 0.480 290 S N 0.040 115.734 115.700 -0.011 0.000 2.474 290 S HA 0.096 4.564 4.470 -0.002 0.000 0.235 290 S C 1.743 176.293 174.600 -0.083 0.000 0.997 290 S CA 0.913 59.102 58.200 -0.018 0.000 0.949 290 S CB -0.665 62.549 63.200 0.023 0.000 0.766 290 S HN 0.529 nan 8.310 nan 0.000 0.517 291 G N 0.621 109.303 108.800 -0.197 0.000 3.088 291 G HA2 0.399 4.357 3.960 -0.002 0.000 0.212 291 G HA3 0.399 4.357 3.960 -0.002 0.000 0.212 291 G C 0.220 174.924 174.900 -0.327 0.000 1.173 291 G CA -0.316 44.454 45.100 -0.550 0.000 0.779 291 G HN 0.544 nan 8.290 nan 0.000 0.540 292 I N 1.850 122.326 120.570 -0.157 0.000 2.406 292 I HA 0.247 4.415 4.170 -0.002 0.000 0.290 292 I C 0.511 176.596 176.117 -0.053 0.000 0.999 292 I CA -0.829 60.418 61.300 -0.088 0.000 1.124 292 I CB 2.063 40.022 38.000 -0.068 0.000 1.289 292 I HN -0.005 nan 8.210 nan 0.000 0.441 293 T N 2.429 116.965 114.554 -0.031 0.000 2.868 293 T HA 0.311 4.659 4.350 -0.002 0.000 0.292 293 T C -0.209 174.488 174.700 -0.005 0.000 1.028 293 T CA -0.677 61.416 62.100 -0.013 0.000 1.059 293 T CB 1.098 69.967 68.868 0.002 0.000 0.991 293 T HN 0.567 nan 8.240 nan 0.000 0.531 294 Q N 1.138 120.939 119.800 0.001 0.000 2.456 294 Q HA 0.251 4.589 4.340 -0.002 0.000 0.252 294 Q C -0.602 175.407 176.000 0.014 0.000 1.042 294 Q CA -0.593 55.214 55.803 0.007 0.000 0.766 294 Q CB 1.157 29.897 28.738 0.003 0.000 1.196 294 Q HN 0.672 nan 8.270 nan 0.000 0.504 295 D N 1.278 121.691 120.400 0.023 0.000 2.363 295 D HA 0.101 4.740 4.640 -0.002 0.000 0.214 295 D C 1.068 177.386 176.300 0.031 0.000 1.093 295 D CA 0.320 54.336 54.000 0.026 0.000 0.837 295 D CB 0.951 41.769 40.800 0.031 0.000 0.948 295 D HN 0.899 nan 8.370 nan 0.000 0.507 296 G N 1.885 110.705 108.800 0.033 0.000 2.153 296 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.252 296 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.252 296 G C 0.749 175.681 174.900 0.054 0.000 0.994 296 G CA 0.367 45.489 45.100 0.037 0.000 0.698 296 G HN 0.403 nan 8.290 nan 0.000 0.521 297 E N -0.717 119.525 120.200 0.070 0.000 2.490 297 E HA 0.528 4.876 4.350 -0.002 0.000 0.209 297 E C 1.112 177.810 176.600 0.163 0.000 0.971 297 E CA 0.586 57.049 56.400 0.104 0.000 0.988 297 E CB 0.721 30.477 29.700 0.092 0.000 1.029 297 E HN 0.795 nan 8.360 nan 0.000 0.496 298 A N 1.185 124.087 122.820 0.136 0.000 2.532 298 A HA 0.590 4.908 4.320 -0.002 0.000 0.290 298 A C -0.372 177.267 177.584 0.091 0.000 1.143 298 A CA -0.914 51.225 52.037 0.170 0.000 0.728 298 A CB 0.704 19.806 19.000 0.169 0.000 1.317 298 A HN 0.226 nan 8.150 nan 0.000 0.414 299 I N -0.470 120.140 120.570 0.067 0.000 2.836 299 I HA 0.415 4.584 4.170 -0.002 0.000 0.285 299 I C -2.143 173.967 176.117 -0.013 0.000 1.174 299 I CA -1.321 59.984 61.300 0.007 0.000 1.405 299 I CB 0.178 38.158 38.000 -0.034 0.000 1.385 299 I HN 0.340 nan 8.210 nan 0.000 0.594 300 P HA 0.284 nan 4.420 nan 0.000 0.276 300 P C -1.179 176.091 177.300 -0.051 0.000 1.244 300 P CA -0.469 62.613 63.100 -0.029 0.000 0.801 300 P CB 0.691 32.377 31.700 -0.023 0.000 1.006 301 R N 1.797 122.266 120.500 -0.051 0.000 2.371 301 R HA 0.511 4.850 4.340 -0.002 0.000 0.312 301 R C -0.481 175.794 176.300 -0.041 0.000 0.980 301 R CA -0.593 55.469 56.100 -0.062 0.000 0.867 301 R CB 0.688 30.942 30.300 -0.077 0.000 1.163 301 R HN 0.523 nan 8.270 nan 0.000 0.492 302 L N 1.707 122.908 121.223 -0.036 0.000 2.317 302 L HA 0.586 4.924 4.340 -0.002 0.000 0.281 302 L C 0.685 177.551 176.870 -0.006 0.000 1.024 302 L CA -1.177 53.651 54.840 -0.020 0.000 0.810 302 L CB 1.833 43.880 42.059 -0.021 0.000 1.240 302 L HN 0.536 nan 8.230 nan 0.000 0.427 303 A N 1.693 124.514 122.820 0.001 0.000 2.531 303 A HA 0.438 4.757 4.320 -0.002 0.000 0.236 303 A C 1.198 178.793 177.584 0.018 0.000 1.062 303 A CA 0.838 52.884 52.037 0.014 0.000 0.760 303 A CB -0.112 18.895 19.000 0.011 0.000 0.995 303 A HN 1.170 nan 8.150 nan 0.000 0.501 304 G N 0.859 109.686 108.800 0.045 0.000 2.213 304 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.236 304 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.236 304 G C 0.705 175.691 174.900 0.144 0.000 0.991 304 G CA 0.682 45.811 45.100 0.048 0.000 0.629 304 G HN 1.695 nan 8.290 nan 0.000 0.517 305 T N 0.903 115.514 114.554 0.096 0.000 2.867 305 T HA 0.397 4.746 4.350 -0.002 0.000 0.297 305 T C 0.848 175.606 174.700 0.098 0.000 0.989 305 T CA 0.260 62.400 62.100 0.066 0.000 1.159 305 T CB 0.344 69.198 68.868 -0.023 0.000 0.928 305 T HN 0.641 nan 8.240 nan 0.000 0.538 306 R N 4.938 125.477 120.500 0.066 0.000 2.449 306 R HA 0.215 4.554 4.340 -0.002 0.000 0.296 306 R C -0.297 175.850 176.300 -0.255 0.000 1.047 306 R CA 0.031 56.032 56.100 -0.164 0.000 1.018 306 R CB -0.269 29.957 30.300 -0.123 0.000 0.962 306 R HN 0.653 nan 8.270 nan 0.000 0.428 307 L N 4.014 125.051 121.223 -0.310 0.000 2.380 307 L HA 0.295 4.634 4.340 -0.002 0.000 0.273 307 L C 0.583 177.272 176.870 -0.302 0.000 1.138 307 L CA -0.552 54.129 54.840 -0.266 0.000 0.832 307 L CB 1.257 43.170 42.059 -0.245 0.000 1.124 307 L HN 0.801 nan 8.230 nan 0.000 0.454 308 A N 3.592 126.254 122.820 -0.264 0.000 3.048 308 A HA 0.489 4.808 4.320 -0.002 0.000 0.264 308 A C 0.542 177.980 177.584 -0.243 0.000 1.796 308 A CA -0.227 51.663 52.037 -0.246 0.000 1.445 308 A CB -0.614 18.251 19.000 -0.226 0.000 1.074 308 A HN 0.713 nan 8.150 nan 0.000 0.621 309 A N 1.107 123.701 122.820 -0.377 0.000 2.249 309 A HA 0.678 4.997 4.320 -0.002 0.000 0.314 309 A C 0.193 177.480 177.584 -0.494 0.000 1.290 309 A CA -0.164 51.467 52.037 -0.676 0.000 0.893 309 A CB 0.521 18.742 19.000 -1.299 0.000 1.165 309 A HN 0.958 nan 8.150 nan 0.000 0.530 310 S N 1.589 117.184 115.700 -0.175 0.000 2.548 310 S HA 0.512 4.980 4.470 -0.002 0.000 0.276 310 S C -0.169 174.577 174.600 0.243 0.000 1.129 310 S CA -0.479 57.739 58.200 0.030 0.000 0.931 310 S CB 0.573 63.825 63.200 0.087 0.000 1.068 310 S HN 0.505 nan 8.310 nan 0.000 0.480 311 Y N 2.699 123.267 120.300 0.446 0.000 2.616 311 Y HA 0.018 4.567 4.550 -0.002 0.000 0.296 311 Y C 2.149 178.313 175.900 0.440 0.000 1.154 311 Y CA 0.463 58.806 58.100 0.406 0.000 1.325 311 Y CB -0.225 38.421 38.460 0.310 0.000 1.007 311 Y HN 0.531 nan 8.280 nan 0.000 0.542 312 V N 0.180 120.383 119.914 0.482 0.000 2.759 312 V HA -0.251 3.867 4.120 -0.002 0.000 0.256 312 V C 1.466 177.667 176.094 0.179 0.000 1.080 312 V CA 1.344 63.885 62.300 0.401 0.000 1.101 312 V CB -0.466 31.490 31.823 0.221 0.000 0.698 312 V HN 0.487 nan 8.190 nan 0.000 0.477 313 N N 1.003 119.837 118.700 0.223 0.000 3.111 313 N HA 0.071 4.809 4.740 -0.002 0.000 0.302 313 N C -0.202 175.462 175.510 0.256 0.000 1.317 313 N CA -0.174 52.973 53.050 0.161 0.000 1.151 313 N CB -0.141 38.475 38.487 0.215 0.000 1.456 313 N HN 0.580 nan 8.380 nan 0.000 0.547 314 F N -0.337 119.752 119.950 0.232 0.000 2.410 314 F HA 0.513 5.038 4.527 -0.002 0.000 0.324 314 F C -0.640 175.381 175.800 0.369 0.000 1.093 314 F CA -1.256 56.885 58.000 0.235 0.000 1.028 314 F CB 0.357 39.443 39.000 0.143 0.000 1.309 314 F HN -0.100 nan 8.300 nan 0.000 0.499 315 Y N 1.688 122.222 120.300 0.391 0.000 2.409 315 Y HA 0.646 5.195 4.550 -0.002 0.000 0.343 315 Y C -1.115 174.959 175.900 0.289 0.000 0.973 315 Y CA -2.195 56.094 58.100 0.314 0.000 1.064 315 Y CB 1.292 39.877 38.460 0.209 0.000 1.207 315 Y HN 0.613 nan 8.280 nan 0.000 0.452 316 I N 5.966 126.366 120.570 -0.284 0.000 2.331 316 I HA 0.663 4.832 4.170 -0.002 0.000 0.292 316 I C 0.024 175.729 176.117 -0.687 0.000 0.998 316 I CA -0.465 60.608 61.300 -0.378 0.000 1.267 316 I CB 0.983 38.895 38.000 -0.147 0.000 1.386 316 I HN 0.762 nan 8.210 nan 0.000 0.476 317 A N 5.227 127.761 122.820 -0.476 0.000 2.389 317 A HA 0.566 4.885 4.320 -0.002 0.000 0.293 317 A C -0.400 177.008 177.584 -0.294 0.000 1.186 317 A CA -0.842 50.989 52.037 -0.344 0.000 0.828 317 A CB 0.681 19.617 19.000 -0.106 0.000 1.369 317 A HN 0.644 nan 8.150 nan 0.000 0.446 318 N N 0.892 119.472 118.700 -0.200 0.000 2.399 318 N HA 0.308 5.047 4.740 -0.002 0.000 0.284 318 N C 0.991 176.467 175.510 -0.057 0.000 1.283 318 N CA 1.569 54.547 53.050 -0.119 0.000 0.972 318 N CB 0.126 38.605 38.487 -0.013 0.000 1.328 318 N HN 1.400 nan 8.380 nan 0.000 0.486 319 G N 0.721 109.383 108.800 -0.230 0.000 2.148 319 G HA2 -0.185 3.773 3.960 -0.002 0.000 0.254 319 G HA3 -0.185 3.773 3.960 -0.002 0.000 0.254 319 G C 0.369 175.104 174.900 -0.275 0.000 0.981 319 G CA 0.133 45.050 45.100 -0.304 0.000 0.670 319 G HN 0.860 nan 8.290 nan 0.000 0.528 320 G N -0.850 107.609 108.800 -0.568 0.000 2.571 320 G HA2 0.682 4.640 3.960 -0.002 0.000 0.304 320 G HA3 0.682 4.640 3.960 -0.002 0.000 0.304 320 G C -0.865 173.706 174.900 -0.548 0.000 1.314 320 G CA -0.838 43.540 45.100 -1.203 0.000 0.975 320 G HN 0.392 nan 8.290 nan 0.000 0.485 321 I N 2.360 122.678 120.570 -0.420 0.000 2.406 321 I HA 0.361 4.530 4.170 -0.002 0.000 0.290 321 I C -0.750 175.281 176.117 -0.143 0.000 0.999 321 I CA -0.866 60.235 61.300 -0.332 0.000 1.124 321 I CB 1.780 39.500 38.000 -0.467 0.000 1.289 321 I HN 0.203 nan 8.210 nan 0.000 0.441 322 I N 5.560 126.148 120.570 0.030 0.000 2.359 322 I HA 0.508 4.677 4.170 -0.002 0.000 0.284 322 I C 0.435 176.671 176.117 0.199 0.000 1.018 322 I CA -0.504 60.872 61.300 0.126 0.000 1.173 322 I CB 1.039 39.171 38.000 0.219 0.000 1.326 322 I HN 0.536 nan 8.210 nan 0.000 0.462 323 A N 9.550 132.449 122.820 0.131 0.000 2.355 323 A HA 0.946 5.265 4.320 -0.002 0.000 0.324 323 A C -2.615 175.027 177.584 0.098 0.000 1.117 323 A CA -1.504 50.635 52.037 0.169 0.000 0.785 323 A CB 1.464 20.519 19.000 0.093 0.000 1.254 323 A HN 0.411 nan 8.150 nan 0.000 0.453 324 P HA 0.287 nan 4.420 nan 0.000 0.276 324 P C -1.259 175.870 177.300 -0.286 0.000 1.244 324 P CA -0.079 62.891 63.100 -0.216 0.000 0.801 324 P CB 0.810 32.220 31.700 -0.483 0.000 1.006 325 Q N 1.103 120.671 119.800 -0.387 0.000 2.323 325 Q HA 0.327 4.666 4.340 -0.002 0.000 0.271 325 Q C -0.601 175.184 176.000 -0.358 0.000 1.048 325 Q CA -0.430 55.240 55.803 -0.222 0.000 0.792 325 Q CB 1.704 30.426 28.738 -0.026 0.000 1.280 325 Q HN 0.416 nan 8.270 nan 0.000 0.441 326 F N -0.274 119.765 119.950 0.147 0.000 2.653 326 F HA 0.272 4.798 4.527 -0.002 0.000 0.304 326 F C 1.452 177.304 175.800 0.086 0.000 1.092 326 F CA 0.232 58.272 58.000 0.066 0.000 1.279 326 F CB 0.729 39.717 39.000 -0.020 0.000 1.044 326 F HN 0.876 nan 8.300 nan 0.000 0.564 327 G N 0.219 109.149 108.800 0.216 0.000 2.157 327 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.248 327 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.248 327 G C -0.015 174.986 174.900 0.170 0.000 0.979 327 G CA 0.111 45.310 45.100 0.164 0.000 0.650 327 G HN 0.355 nan 8.290 nan 0.000 0.529 328 D N 0.986 121.524 120.400 0.230 0.000 2.312 328 D HA 0.326 4.964 4.640 -0.002 0.000 0.252 328 D C -0.573 175.815 176.300 0.146 0.000 1.150 328 D CA -1.254 52.867 54.000 0.201 0.000 0.870 328 D CB 1.600 42.570 40.800 0.284 0.000 1.153 328 D HN 0.169 nan 8.370 nan 0.000 0.457 329 P HA -0.003 nan 4.420 nan 0.000 0.242 329 P C 1.159 178.491 177.300 0.053 0.000 1.197 329 P CA 0.621 63.764 63.100 0.071 0.000 0.765 329 P CB 0.103 31.838 31.700 0.059 0.000 0.936 330 I N -5.247 115.359 120.570 0.059 0.000 4.398 330 I HA 0.281 4.450 4.170 -0.002 0.000 0.310 330 I C 1.960 178.084 176.117 0.012 0.000 1.232 330 I CA -0.288 61.026 61.300 0.023 0.000 1.312 330 I CB -0.199 37.803 38.000 0.003 0.000 1.347 330 I HN -0.350 nan 8.210 nan 0.000 0.454 331 R N 1.841 122.384 120.500 0.072 0.000 2.148 331 R HA -0.026 4.313 4.340 -0.002 0.000 0.223 331 R C 1.340 177.571 176.300 -0.116 0.000 1.088 331 R CA 1.269 57.400 56.100 0.050 0.000 0.985 331 R CB -0.670 29.804 30.300 0.289 0.000 0.880 331 R HN 0.434 nan 8.270 nan 0.000 0.451 332 D N 1.269 121.706 120.400 0.063 0.000 2.097 332 D HA -0.166 4.473 4.640 -0.002 0.000 0.195 332 D C 1.857 178.093 176.300 -0.107 0.000 0.989 332 D CA 1.632 55.645 54.000 0.021 0.000 0.827 332 D CB -0.018 40.860 40.800 0.131 0.000 0.966 332 D HN 0.409 nan 8.370 nan 0.000 0.456 333 K N 0.660 121.022 120.400 -0.062 0.000 2.167 333 K HA 0.013 4.332 4.320 -0.002 0.000 0.203 333 K C 1.818 178.354 176.600 -0.105 0.000 1.052 333 K CA 0.796 57.044 56.287 -0.066 0.000 0.956 333 K CB -0.120 32.360 32.500 -0.034 0.000 0.735 333 K HN 0.063 nan 8.250 nan 0.000 0.451 334 E N 1.238 121.359 120.200 -0.132 0.000 2.077 334 E HA -0.167 4.182 4.350 -0.002 0.000 0.193 334 E C 2.178 178.668 176.600 -0.183 0.000 0.989 334 E CA 1.219 57.533 56.400 -0.143 0.000 0.800 334 E CB -0.172 29.439 29.700 -0.147 0.000 0.746 334 E HN 0.504 nan 8.360 nan 0.000 0.452 335 A N 1.348 123.970 122.820 -0.330 0.000 1.902 335 A HA -0.173 4.146 4.320 -0.002 0.000 0.217 335 A C 2.131 179.596 177.584 -0.198 0.000 1.181 335 A CA 1.012 52.827 52.037 -0.370 0.000 0.623 335 A CB -0.403 18.054 19.000 -0.906 0.000 0.818 335 A HN 0.122 nan 8.150 nan 0.000 0.443 336 I N -0.398 120.076 120.570 -0.161 0.000 2.226 336 I HA -0.200 3.969 4.170 -0.002 0.000 0.245 336 I C 2.552 178.622 176.117 -0.079 0.000 1.100 336 I CA 1.702 62.946 61.300 -0.094 0.000 1.374 336 I CB -1.181 36.783 38.000 -0.059 0.000 1.057 336 I HN 0.454 nan 8.210 nan 0.000 0.413 337 R N 0.895 121.346 120.500 -0.081 0.000 2.070 337 R HA -0.135 4.204 4.340 -0.002 0.000 0.233 337 R C 2.386 178.645 176.300 -0.069 0.000 1.137 337 R CA 1.597 57.657 56.100 -0.067 0.000 0.945 337 R CB -0.156 30.105 30.300 -0.065 0.000 0.845 337 R HN 0.137 nan 8.270 nan 0.000 0.430 338 V N 1.543 121.411 119.914 -0.077 0.000 2.332 338 V HA -0.258 3.861 4.120 -0.002 0.000 0.248 338 V C 2.380 178.428 176.094 -0.076 0.000 1.055 338 V CA 1.706 63.964 62.300 -0.070 0.000 1.038 338 V CB -0.382 31.413 31.823 -0.047 0.000 0.651 338 V HN 0.354 nan 8.190 nan 0.000 0.450 339 L N -0.502 120.674 121.223 -0.078 0.000 2.093 339 L HA -0.120 4.219 4.340 -0.002 0.000 0.208 339 L C 2.606 179.485 176.870 0.014 0.000 1.085 339 L CA 1.424 56.233 54.840 -0.052 0.000 0.755 339 L CB -0.562 41.394 42.059 -0.173 0.000 0.904 339 L HN 0.292 nan 8.230 nan 0.000 0.435 340 S N -0.301 115.383 115.700 -0.026 0.000 2.368 340 S HA -0.173 4.296 4.470 -0.002 0.000 0.225 340 S C 1.504 176.087 174.600 -0.029 0.000 1.030 340 S CA 1.327 59.522 58.200 -0.008 0.000 0.999 340 S CB -0.243 62.945 63.200 -0.021 0.000 0.844 340 S HN 0.439 nan 8.310 nan 0.000 0.459 341 D N 1.077 121.439 120.400 -0.063 0.000 2.144 341 D HA -0.037 4.602 4.640 -0.002 0.000 0.200 341 D C 1.920 178.130 176.300 -0.150 0.000 0.978 341 D CA 1.131 55.074 54.000 -0.096 0.000 0.833 341 D CB -0.609 40.135 40.800 -0.092 0.000 0.961 341 D HN 0.317 nan 8.370 nan 0.000 0.470 342 T N -0.399 114.038 114.554 -0.196 0.000 2.985 342 T HA -0.022 4.326 4.350 -0.002 0.000 0.266 342 T C 0.437 174.766 174.700 -0.618 0.000 1.076 342 T CA 0.534 62.385 62.100 -0.415 0.000 1.135 342 T CB 0.013 68.583 68.868 -0.496 0.000 0.890 342 T HN 0.030 nan 8.240 nan 0.000 0.480 343 F N 1.504 121.359 119.950 -0.158 0.000 2.531 343 F HA 0.331 4.856 4.527 -0.002 0.000 0.333 343 F C -1.904 173.868 175.800 -0.048 0.000 1.292 343 F CA -2.512 55.411 58.000 -0.127 0.000 1.184 343 F CB 1.561 40.400 39.000 -0.269 0.000 1.426 343 F HN -0.069 nan 8.300 nan 0.000 0.559 344 P HA -0.119 nan 4.420 nan 0.000 0.233 344 P C 0.864 178.056 177.300 -0.180 0.000 1.167 344 P CA 1.323 64.335 63.100 -0.146 0.000 0.770 344 P CB 0.198 31.717 31.700 -0.302 0.000 0.837 345 H N -1.614 117.541 119.070 0.142 0.000 2.526 345 H HA 0.185 4.740 4.556 -0.002 0.000 0.274 345 H C 0.095 175.416 175.328 -0.012 0.000 0.999 345 H CA 0.143 56.227 56.048 0.060 0.000 1.157 345 H CB -0.203 29.566 29.762 0.012 0.000 1.407 345 H HN 0.335 nan 8.280 nan 0.000 0.568 346 H N -0.640 118.492 119.070 0.104 0.000 2.573 346 H HA 0.262 4.817 4.556 -0.002 0.000 0.351 346 H C -0.120 175.216 175.328 0.013 0.000 1.163 346 H CA -0.509 55.551 56.048 0.020 0.000 1.205 346 H CB 1.599 31.310 29.762 -0.086 0.000 1.605 346 H HN -0.092 nan 8.280 nan 0.000 0.525 347 S N 1.653 117.434 115.700 0.135 0.000 2.411 347 S HA 0.294 4.763 4.470 -0.002 0.000 0.294 347 S C -0.606 174.035 174.600 0.068 0.000 1.115 347 S CA -0.765 57.526 58.200 0.151 0.000 1.071 347 S CB -0.263 63.134 63.200 0.328 0.000 0.967 347 S HN 0.386 nan 8.310 nan 0.000 0.488 348 V N 6.607 126.545 119.914 0.040 0.000 2.432 348 V HA 0.351 4.469 4.120 -0.002 0.000 0.271 348 V C 0.022 176.139 176.094 0.037 0.000 1.046 348 V CA -0.446 61.846 62.300 -0.014 0.000 0.945 348 V CB 1.183 32.981 31.823 -0.041 0.000 0.992 348 V HN 0.690 nan 8.190 nan 0.000 0.471 349 V N 4.174 124.115 119.914 0.045 0.000 2.459 349 V HA 0.719 4.838 4.120 -0.002 0.000 0.295 349 V C 0.707 176.836 176.094 0.058 0.000 1.029 349 V CA -0.382 61.973 62.300 0.091 0.000 0.874 349 V CB 1.806 33.731 31.823 0.170 0.000 0.985 349 V HN 0.942 nan 8.190 nan 0.000 0.438 350 G N 4.148 112.978 108.800 0.049 0.000 2.389 350 G HA2 0.635 4.594 3.960 -0.002 0.000 0.317 350 G HA3 0.635 4.594 3.960 -0.002 0.000 0.317 350 G C -0.764 174.159 174.900 0.038 0.000 1.137 350 G CA -0.466 44.656 45.100 0.037 0.000 0.870 350 G HN 0.459 nan 8.290 nan 0.000 0.496 351 I N 1.737 122.319 120.570 0.019 0.000 2.390 351 I HA 0.247 4.416 4.170 -0.002 0.000 0.283 351 I C -0.014 176.095 176.117 -0.013 0.000 1.016 351 I CA -0.937 60.371 61.300 0.014 0.000 1.151 351 I CB 0.963 38.971 38.000 0.014 0.000 1.293 351 I HN 0.442 nan 8.210 nan 0.000 0.458 352 E N 4.299 124.504 120.200 0.008 0.000 2.404 352 E HA 0.151 4.500 4.350 -0.002 0.000 0.261 352 E C 0.401 177.014 176.600 0.021 0.000 1.074 352 E CA 0.393 56.800 56.400 0.012 0.000 0.917 352 E CB 0.176 29.893 29.700 0.028 0.000 0.965 352 E HN 0.515 nan 8.360 nan 0.000 0.433 353 N N 0.213 118.935 118.700 0.037 0.000 2.782 353 N HA -0.300 4.439 4.740 -0.002 0.000 0.251 353 N C 0.482 176.039 175.510 0.078 0.000 1.101 353 N CA 0.415 53.505 53.050 0.068 0.000 0.764 353 N CB -0.989 37.537 38.487 0.066 0.000 1.122 353 N HN 0.486 nan 8.380 nan 0.000 0.561 354 A N 0.653 123.490 122.820 0.028 0.000 2.076 354 A HA -0.163 4.156 4.320 -0.002 0.000 0.220 354 A C 2.022 179.726 177.584 0.200 0.000 1.160 354 A CA 1.763 53.827 52.037 0.045 0.000 0.653 354 A CB -0.479 18.428 19.000 -0.154 0.000 0.801 354 A HN 0.480 nan 8.150 nan 0.000 0.455 355 R N -0.095 120.561 120.500 0.260 0.000 2.153 355 R HA -0.216 4.123 4.340 -0.002 0.000 0.252 355 R C 1.658 178.090 176.300 0.220 0.000 1.158 355 R CA 1.832 58.099 56.100 0.278 0.000 0.975 355 R CB -0.245 30.189 30.300 0.222 0.000 0.871 355 R HN 0.549 nan 8.270 nan 0.000 0.450 356 E N 0.319 120.644 120.200 0.209 0.000 2.160 356 E HA -0.201 4.148 4.350 -0.002 0.000 0.195 356 E C 2.003 178.825 176.600 0.371 0.000 0.991 356 E CA 1.347 57.894 56.400 0.246 0.000 0.810 356 E CB -0.124 29.703 29.700 0.212 0.000 0.742 356 E HN 0.553 nan 8.360 nan 0.000 0.466 357 I N 0.051 120.844 120.570 0.373 0.000 2.406 357 I HA -0.137 4.031 4.170 -0.002 0.000 0.249 357 I C 2.491 178.861 176.117 0.423 0.000 1.122 357 I CA 0.364 61.980 61.300 0.526 0.000 1.431 357 I CB -0.222 37.999 38.000 0.368 0.000 1.087 357 I HN -0.090 nan 8.210 nan 0.000 0.424 358 V N 1.789 121.874 119.914 0.285 0.000 2.759 358 V HA -0.165 3.954 4.120 -0.002 0.000 0.256 358 V C 2.291 178.412 176.094 0.044 0.000 1.080 358 V CA 1.402 63.794 62.300 0.154 0.000 1.101 358 V CB -0.216 31.680 31.823 0.122 0.000 0.698 358 V HN 0.341 nan 8.190 nan 0.000 0.477 359 L N 0.112 121.377 121.223 0.070 0.000 2.187 359 L HA -0.092 4.246 4.340 -0.002 0.000 0.213 359 L C 2.194 178.998 176.870 -0.111 0.000 1.100 359 L CA 1.520 56.355 54.840 -0.008 0.000 0.765 359 L CB -0.517 41.566 42.059 0.040 0.000 0.904 359 L HN 0.438 nan 8.230 nan 0.000 0.437 360 A N -1.273 121.464 122.820 -0.139 0.000 2.430 360 A HA 0.484 4.802 4.320 -0.002 0.000 0.243 360 A C 1.435 178.865 177.584 -0.256 0.000 1.254 360 A CA 0.543 52.372 52.037 -0.346 0.000 0.914 360 A CB 0.256 18.598 19.000 -1.096 0.000 0.998 360 A HN 0.441 nan 8.150 nan 0.000 0.515 361 G N -2.643 106.011 108.800 -0.242 0.000 2.192 361 G HA2 0.231 4.190 3.960 -0.002 0.000 0.193 361 G HA3 0.231 4.190 3.960 -0.002 0.000 0.193 361 G C 0.606 175.210 174.900 -0.494 0.000 0.999 361 G CA 0.073 44.902 45.100 -0.452 0.000 0.659 361 G HN 1.661 nan 8.290 nan 0.000 0.503 362 G N -1.034 107.635 108.800 -0.218 0.000 2.731 362 G HA2 0.675 4.634 3.960 -0.002 0.000 0.309 362 G HA3 0.675 4.634 3.960 -0.002 0.000 0.309 362 G C -1.003 174.079 174.900 0.304 0.000 1.273 362 G CA 0.516 45.588 45.100 -0.047 0.000 0.798 362 G HN 0.594 nan 8.290 nan 0.000 0.509 363 N N -2.120 116.798 118.700 0.363 0.000 3.587 363 N HA 0.330 5.069 4.740 -0.002 0.000 0.339 363 N C 1.631 177.284 175.510 0.238 0.000 1.636 363 N CA -0.589 52.643 53.050 0.303 0.000 0.788 363 N CB 0.836 39.487 38.487 0.273 0.000 2.205 363 N HN 0.259 nan 8.380 nan 0.000 0.600 364 I N 0.784 121.451 120.570 0.162 0.000 2.194 364 I HA -0.219 3.950 4.170 -0.002 0.000 0.246 364 I C 1.655 177.843 176.117 0.118 0.000 1.093 364 I CA 1.090 62.440 61.300 0.084 0.000 1.355 364 I CB -0.468 37.611 38.000 0.131 0.000 1.046 364 I HN 0.437 nan 8.210 nan 0.000 0.413 368 T N -0.875 113.595 114.554 -0.141 0.000 2.932 368 T HA 0.788 5.136 4.350 -0.002 0.000 0.289 368 T C -0.594 174.038 174.700 -0.113 0.000 1.039 368 T CA -0.553 61.378 62.100 -0.282 0.000 1.024 368 T CB 2.567 70.881 68.868 -0.922 0.000 1.090 368 T HN 0.271 nan 8.240 nan 0.000 0.496 369 Q N 1.824 121.635 119.800 0.018 0.000 2.296 369 Q HA 0.255 4.594 4.340 -0.002 0.000 0.254 369 Q C -1.138 175.007 176.000 0.243 0.000 0.936 369 Q CA -0.589 55.313 55.803 0.166 0.000 0.834 369 Q CB 1.626 30.529 28.738 0.276 0.000 1.340 369 Q HN 0.777 nan 8.270 nan 0.000 0.428 370 Q N 2.622 122.528 119.800 0.177 0.000 2.314 370 Q HA 0.170 4.508 4.340 -0.002 0.000 0.258 370 Q C -0.880 175.069 176.000 -0.085 0.000 0.954 370 Q CA -0.239 55.534 55.803 -0.049 0.000 0.890 370 Q CB 1.309 29.757 28.738 -0.483 0.000 1.210 370 Q HN 0.734 nan 8.270 nan 0.000 0.410 371 Q N 3.901 123.558 119.800 -0.238 0.000 2.398 371 Q HA 0.369 4.707 4.340 -0.002 0.000 0.251 371 Q C -2.380 173.409 176.000 -0.352 0.000 0.999 371 Q CA -2.056 53.361 55.803 -0.643 0.000 0.874 371 Q CB 1.272 29.714 28.738 -0.494 0.000 1.215 371 Q HN 0.396 nan 8.270 nan 0.000 0.470 372 P HA -0.031 nan 4.420 nan 0.000 0.268 372 P C -1.119 176.163 177.300 -0.030 0.000 1.208 372 P CA 0.080 63.156 63.100 -0.041 0.000 0.777 372 P CB 0.618 32.307 31.700 -0.017 0.000 0.875 373 A N 2.023 124.871 122.820 0.047 0.000 2.511 373 A HA 0.033 4.352 4.320 -0.002 0.000 0.242 373 A C 0.444 178.050 177.584 0.035 0.000 1.069 373 A CA -0.096 51.965 52.037 0.039 0.000 0.763 373 A CB -0.496 18.537 19.000 0.054 0.000 1.001 373 A HN 0.585 nan 8.150 nan 0.000 0.498 374 E N 2.807 123.029 120.200 0.037 0.000 2.265 374 E HA 0.256 4.605 4.350 -0.002 0.000 0.272 374 E C -2.158 174.474 176.600 0.055 0.000 1.067 374 E CA -1.603 54.829 56.400 0.054 0.000 0.900 374 E CB 0.254 29.991 29.700 0.061 0.000 1.017 374 E HN 0.416 nan 8.360 nan 0.000 0.431 375 P HA -0.010 nan 4.420 nan 0.000 0.268 375 P C -0.559 176.769 177.300 0.048 0.000 1.205 375 P CA -0.069 63.064 63.100 0.055 0.000 0.771 375 P CB 0.872 32.610 31.700 0.063 0.000 0.858 376 T N 0.000 114.578 114.554 0.040 0.000 3.816 376 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 376 T CA 0.000 62.120 62.100 0.034 0.000 1.349 376 T CB 0.000 68.886 68.868 0.030 0.000 0.612 376 T HN 0.000 nan 8.240 nan 0.000 0.658