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 1t0r_1_B DATA FIRST_RESID 8 DATA SEQUENCE ALKPLKTWSH LAGNRRRPSE YEVVSTNLHY FTDNPERPWE LDSNLPMQTW DATA SEQUENCE YKKYCFDSPL KHDDWNAFRD PDQLVYRTYN LLQDGQESYV QGLFDQLNDR DATA SEQUENCE GHDQMLTREW VETLARFYTP ARYLFHALQM GSVYIHQIAP ASTITNCATY DATA SEQUENCE ETADHLRWLT HTAYRTRELA NCYPDVGFGK RERDVWENDP AWQGFRELIE DATA SEQUENCE KALIAWDWGE AFTAINLVTK PAVEEALLQQ LGSLAQSEGD TLLGLLAQAQ DATA SEQUENCE KRDAERHRRW SSALVKMALE KEGNREVLQK WVAKWEPLAD KAIEAYCSAL DATA SEQUENCE PDGENAIVEA KSASRYVRQM MGL 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.588 177.584 0.006 0.000 1.274 8 A CA 0.000 52.040 52.037 0.004 0.000 0.836 8 A CB 0.000 19.003 19.000 0.004 0.000 0.831 9 L N 2.846 124.074 121.223 0.008 0.000 2.331 9 L HA 0.302 4.642 4.340 -0.000 0.000 0.278 9 L C 0.277 177.154 176.870 0.012 0.000 1.106 9 L CA -0.570 54.277 54.840 0.011 0.000 0.824 9 L CB 0.842 42.910 42.059 0.014 0.000 1.142 9 L HN 0.553 nan 8.230 nan 0.000 0.443 10 K N 4.647 125.054 120.400 0.011 0.000 2.322 10 K HA 0.305 4.625 4.320 -0.000 0.000 0.283 10 K C -2.085 174.523 176.600 0.013 0.000 1.042 10 K CA -1.575 54.718 56.287 0.009 0.000 0.958 10 K CB 0.341 32.845 32.500 0.006 0.000 0.984 10 K HN 0.367 nan 8.250 nan 0.000 0.473 11 P HA 0.067 nan 4.420 nan 0.000 0.268 11 P C -0.156 177.150 177.300 0.011 0.000 1.205 11 P CA -0.336 62.774 63.100 0.017 0.000 0.771 11 P CB 0.609 32.316 31.700 0.012 0.000 0.858 12 L N 2.805 124.038 121.223 0.018 0.000 2.448 12 L HA 0.242 4.582 4.340 -0.000 0.000 0.258 12 L C 1.555 178.409 176.870 -0.026 0.000 1.104 12 L CA -0.149 54.694 54.840 0.004 0.000 0.800 12 L CB 0.284 42.357 42.059 0.024 0.000 1.241 12 L HN 0.464 nan 8.230 nan 0.000 0.472 13 K N -0.436 119.939 120.400 -0.042 0.000 2.446 13 K HA 0.188 4.508 4.320 -0.000 0.000 0.203 13 K C -0.045 176.485 176.600 -0.116 0.000 1.027 13 K CA 0.064 56.308 56.287 -0.071 0.000 1.166 13 K CB 0.556 33.022 32.500 -0.056 0.000 0.869 13 K HN 0.618 nan 8.250 nan 0.000 0.504 14 T N -1.464 113.016 114.554 -0.123 0.000 2.636 14 T HA 0.106 4.456 4.350 -0.000 0.000 0.298 14 T C -1.654 172.995 174.700 -0.084 0.000 1.849 14 T CA -0.849 61.125 62.100 -0.210 0.000 0.963 14 T CB 0.020 68.786 68.868 -0.169 0.000 1.907 14 T HN 0.270 nan 8.240 nan 0.000 0.496 15 W N 2.147 123.374 121.300 -0.122 0.000 2.193 15 W HA 0.206 4.866 4.660 -0.000 0.000 0.338 15 W C 2.071 178.495 176.519 -0.158 0.000 1.310 15 W CA 0.034 57.303 57.345 -0.126 0.000 1.243 15 W CB 0.595 29.921 29.460 -0.224 0.000 1.165 15 W HN 0.864 nan 8.180 nan 0.000 0.566 16 S N 0.630 116.476 115.700 0.243 0.000 2.419 16 S HA -0.340 4.130 4.470 -0.000 0.000 0.235 16 S C 1.287 175.940 174.600 0.089 0.000 1.019 16 S CA 1.804 60.079 58.200 0.125 0.000 0.982 16 S CB -0.697 62.576 63.200 0.121 0.000 0.789 16 S HN 0.744 nan 8.310 nan 0.000 0.490 17 H N 0.102 119.230 119.070 0.098 0.000 2.547 17 H HA 0.417 4.973 4.556 -0.000 0.000 0.266 17 H C 1.436 176.806 175.328 0.071 0.000 0.988 17 H CA 0.524 56.605 56.048 0.055 0.000 1.147 17 H CB -0.246 29.522 29.762 0.010 0.000 1.365 17 H HN 0.394 nan 8.280 nan 0.000 0.589 18 L N -0.103 120.919 121.223 -0.335 0.000 2.701 18 L HA 0.456 4.796 4.340 -0.000 0.000 0.238 18 L C 1.139 177.957 176.870 -0.087 0.000 1.106 18 L CA -0.127 54.585 54.840 -0.214 0.000 0.898 18 L CB 0.056 41.957 42.059 -0.263 0.000 1.188 18 L HN 0.321 nan 8.230 nan 0.000 0.508 19 A N 0.589 123.376 122.820 -0.056 0.000 2.583 19 A HA 0.316 4.636 4.320 -0.000 0.000 0.231 19 A C 1.355 178.930 177.584 -0.015 0.000 1.065 19 A CA 0.769 52.790 52.037 -0.025 0.000 0.760 19 A CB -0.463 18.537 19.000 -0.001 0.000 1.001 19 A HN 0.579 nan 8.150 nan 0.000 0.509 20 G N 1.208 110.000 108.800 -0.013 0.000 2.359 20 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.298 20 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.298 20 G C 0.230 175.126 174.900 -0.006 0.000 1.030 20 G CA 0.763 45.859 45.100 -0.006 0.000 1.149 20 G HN 0.992 nan 8.290 nan 0.000 0.512 21 N N -0.204 118.489 118.700 -0.012 0.000 2.250 21 N HA 0.185 4.925 4.740 -0.000 0.000 0.190 21 N C 1.703 177.210 175.510 -0.005 0.000 1.116 21 N CA 0.709 53.754 53.050 -0.009 0.000 0.881 21 N CB 0.048 38.523 38.487 -0.020 0.000 1.006 21 N HN 0.632 nan 8.380 nan 0.000 0.491 22 R N -0.039 120.456 120.500 -0.008 0.000 3.733 22 R HA -0.220 4.120 4.340 -0.000 0.000 0.375 22 R C -1.151 175.144 176.300 -0.008 0.000 0.588 22 R CA 2.091 58.187 56.100 -0.006 0.000 1.567 22 R CB -1.570 28.730 30.300 -0.000 0.000 1.933 22 R HN 0.459 nan 8.270 nan 0.000 0.396 23 R N 0.349 120.844 120.500 -0.010 0.000 2.621 23 R HA 0.532 4.872 4.340 -0.000 0.000 0.292 23 R C -0.799 175.489 176.300 -0.020 0.000 0.969 23 R CA -0.935 55.159 56.100 -0.011 0.000 0.887 23 R CB 1.246 31.544 30.300 -0.004 0.000 1.180 23 R HN 0.165 nan 8.270 nan 0.000 0.450 24 R N 2.932 123.417 120.500 -0.025 0.000 2.480 24 R HA 0.068 4.408 4.340 -0.000 0.000 0.303 24 R C -1.860 174.419 176.300 -0.035 0.000 0.985 24 R CA -0.952 55.125 56.100 -0.038 0.000 1.051 24 R CB 0.166 30.443 30.300 -0.038 0.000 0.935 24 R HN 0.483 nan 8.270 nan 0.000 0.410 25 P HA -0.044 nan 4.420 nan 0.000 0.264 25 P C -0.565 176.718 177.300 -0.027 0.000 1.193 25 P CA 0.148 63.223 63.100 -0.041 0.000 0.763 25 P CB 0.884 32.535 31.700 -0.082 0.000 0.810 26 S N 1.152 116.864 115.700 0.019 0.000 2.624 26 S HA 0.076 4.546 4.470 -0.000 0.000 0.263 26 S C 1.341 175.970 174.600 0.048 0.000 1.287 26 S CA -0.528 57.699 58.200 0.045 0.000 0.990 26 S CB 0.767 64.027 63.200 0.100 0.000 0.950 26 S HN 0.619 nan 8.310 nan 0.000 0.561 27 E N 0.051 120.288 120.200 0.061 0.000 2.118 27 E HA -0.270 4.080 4.350 -0.000 0.000 0.195 27 E C 1.700 178.363 176.600 0.106 0.000 0.992 27 E CA 1.379 57.817 56.400 0.063 0.000 0.804 27 E CB -0.351 29.391 29.700 0.070 0.000 0.741 27 E HN 0.833 nan 8.360 nan 0.000 0.458 28 Y N 1.651 121.969 120.300 0.031 0.000 2.128 28 Y HA -0.205 4.345 4.550 -0.000 0.000 0.284 28 Y C 1.876 177.811 175.900 0.057 0.000 1.154 28 Y CA 2.311 60.437 58.100 0.044 0.000 1.149 28 Y CB -0.205 38.268 38.460 0.023 0.000 0.976 28 Y HN 0.085 nan 8.280 nan 0.000 0.505 29 E N -0.756 119.381 120.200 -0.106 0.000 2.106 29 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 29 E C 2.248 178.832 176.600 -0.027 0.000 0.984 29 E CA 1.417 57.722 56.400 -0.159 0.000 0.806 29 E CB -0.197 29.499 29.700 -0.006 0.000 0.750 29 E HN 0.357 nan 8.360 nan 0.000 0.458 30 V N 1.177 121.111 119.914 0.032 0.000 2.407 30 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 30 V C 2.268 178.538 176.094 0.295 0.000 1.055 30 V CA 1.779 64.175 62.300 0.159 0.000 1.049 30 V CB -0.167 31.645 31.823 -0.018 0.000 0.662 30 V HN 0.298 nan 8.190 nan 0.000 0.455 31 V N -3.555 116.429 119.914 0.117 0.000 3.621 31 V HA 0.283 4.403 4.120 -0.000 0.000 0.285 31 V C 1.291 177.382 176.094 -0.005 0.000 1.346 31 V CA 1.054 63.414 62.300 0.101 0.000 1.104 31 V CB 0.494 32.377 31.823 0.101 0.000 0.913 31 V HN 0.415 nan 8.190 nan 0.000 0.432 32 S N 0.473 116.096 115.700 -0.129 0.000 2.604 32 S HA 0.179 4.649 4.470 -0.000 0.000 0.235 32 S C 0.966 175.428 174.600 -0.230 0.000 1.043 32 S CA 0.456 58.522 58.200 -0.223 0.000 0.997 32 S CB 0.471 63.409 63.200 -0.436 0.000 0.956 32 S HN 0.814 nan 8.310 nan 0.000 0.535 33 T N 1.459 115.922 114.554 -0.153 0.000 2.909 33 T HA 0.413 4.763 4.350 -0.000 0.000 0.286 33 T C 0.087 174.664 174.700 -0.204 0.000 1.002 33 T CA -0.639 61.393 62.100 -0.114 0.000 1.074 33 T CB 0.219 69.116 68.868 0.048 0.000 0.984 33 T HN 0.299 nan 8.240 nan 0.000 0.495 34 N N 1.052 119.607 118.700 -0.241 0.000 2.699 34 N HA -0.148 4.592 4.740 -0.000 0.000 0.256 34 N C 0.480 175.789 175.510 -0.336 0.000 0.993 34 N CA 0.265 53.122 53.050 -0.323 0.000 0.759 34 N CB -0.868 37.331 38.487 -0.480 0.000 0.906 34 N HN 0.629 nan 8.380 nan 0.000 0.541 35 L N -0.509 120.528 121.223 -0.309 0.000 2.253 35 L HA 0.063 4.403 4.340 -0.000 0.000 0.205 35 L C 0.897 177.697 176.870 -0.116 0.000 1.078 35 L CA 0.422 55.123 54.840 -0.231 0.000 0.805 35 L CB -0.222 41.695 42.059 -0.236 0.000 0.963 35 L HN 0.299 nan 8.230 nan 0.000 0.459 36 H N 0.170 119.125 119.070 -0.191 0.000 2.928 36 H HA -0.038 4.518 4.556 -0.000 0.000 0.338 36 H C 0.225 175.383 175.328 -0.283 0.000 1.047 36 H CA 0.240 56.118 56.048 -0.284 0.000 1.435 36 H CB 0.466 29.936 29.762 -0.487 0.000 1.428 36 H HN 0.189 nan 8.280 nan 0.000 0.590 37 Y N 0.861 121.114 120.300 -0.079 0.000 2.430 37 Y HA 0.077 4.627 4.550 -0.000 0.000 0.248 37 Y C 1.671 177.448 175.900 -0.205 0.000 1.108 37 Y CA -0.592 57.427 58.100 -0.136 0.000 1.264 37 Y CB -0.644 37.785 38.460 -0.053 0.000 1.172 37 Y HN 0.377 nan 8.280 nan 0.000 0.520 38 F N 1.515 121.189 119.950 -0.461 0.000 2.365 38 F HA 0.036 4.563 4.527 -0.000 0.000 0.300 38 F C 1.771 177.457 175.800 -0.189 0.000 1.090 38 F CA 1.155 58.773 58.000 -0.638 0.000 1.408 38 F CB -1.324 36.838 39.000 -1.396 0.000 1.060 38 F HN 0.039 nan 8.300 nan 0.000 0.534 39 T N -3.551 110.591 114.554 -0.688 0.000 3.160 39 T HA -0.020 4.330 4.350 -0.000 0.000 0.257 39 T C 1.085 175.733 174.700 -0.088 0.000 1.147 39 T CA 0.687 62.675 62.100 -0.186 0.000 1.064 39 T CB -0.547 68.119 68.868 -0.337 0.000 0.949 39 T HN 0.194 nan 8.240 nan 0.000 0.526 40 D N 2.350 122.685 120.400 -0.108 0.000 2.219 40 D HA 0.015 4.655 4.640 -0.000 0.000 0.205 40 D C 0.023 176.269 176.300 -0.090 0.000 0.970 40 D CA 0.904 54.860 54.000 -0.073 0.000 0.851 40 D CB -0.154 40.627 40.800 -0.032 0.000 0.943 40 D HN 0.532 nan 8.370 nan 0.000 0.488 41 N N -0.518 118.114 118.700 -0.114 0.000 2.690 41 N HA 0.190 4.930 4.740 -0.000 0.000 0.255 41 N C -2.247 173.102 175.510 -0.269 0.000 1.195 41 N CA -0.991 51.969 53.050 -0.150 0.000 0.790 41 N CB 2.359 40.793 38.487 -0.087 0.000 1.216 41 N HN -0.208 nan 8.380 nan 0.000 0.528 42 P HA -0.217 nan 4.420 nan 0.000 0.216 42 P C 0.689 177.738 177.300 -0.418 0.000 1.150 42 P CA 1.406 63.968 63.100 -0.897 0.000 0.843 42 P CB 0.326 31.531 31.700 -0.825 0.000 0.787 43 E N -0.917 119.147 120.200 -0.227 0.000 2.204 43 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 43 E C 1.159 177.729 176.600 -0.051 0.000 0.989 43 E CA 0.920 57.257 56.400 -0.105 0.000 0.824 43 E CB -0.446 29.212 29.700 -0.072 0.000 0.756 43 E HN 0.162 nan 8.360 nan 0.000 0.477 44 R N 0.575 121.037 120.500 -0.064 0.000 2.985 44 R HA 0.119 4.459 4.340 -0.000 0.000 0.259 44 R C -2.286 173.980 176.300 -0.057 0.000 1.815 44 R CA -1.268 54.824 56.100 -0.015 0.000 1.278 44 R CB 0.909 31.213 30.300 0.007 0.000 1.403 44 R HN -0.047 nan 8.270 nan 0.000 0.534 45 P HA -0.115 nan 4.420 nan 0.000 0.218 45 P C -0.424 176.559 177.300 -0.530 0.000 1.149 45 P CA 1.050 63.944 63.100 -0.344 0.000 0.817 45 P CB 0.244 31.693 31.700 -0.418 0.000 0.785 46 W N -0.131 121.218 121.300 0.081 0.000 2.578 46 W HA 0.403 5.063 4.660 -0.000 0.000 0.346 46 W C 0.767 177.325 176.519 0.064 0.000 1.075 46 W CA -0.981 56.404 57.345 0.067 0.000 1.233 46 W CB 0.587 30.036 29.460 -0.017 0.000 1.358 46 W HN -0.265 nan 8.180 nan 0.000 0.574 47 E N 2.313 122.704 120.200 0.318 0.000 2.860 47 E HA 0.217 4.566 4.350 -0.000 0.000 0.318 47 E C -0.803 175.876 176.600 0.131 0.000 1.481 47 E CA 0.460 56.959 56.400 0.166 0.000 1.613 47 E CB -0.761 29.009 29.700 0.118 0.000 1.279 47 E HN 0.371 nan 8.360 nan 0.000 0.489 48 L N -0.982 120.327 121.223 0.142 0.000 2.630 48 L HA 0.369 4.709 4.340 -0.000 0.000 0.249 48 L C -0.299 176.626 176.870 0.091 0.000 1.130 48 L CA -1.490 53.410 54.840 0.099 0.000 0.987 48 L CB 0.853 42.968 42.059 0.093 0.000 1.575 48 L HN -0.073 nan 8.230 nan 0.000 0.386 49 D N -0.267 120.176 120.400 0.072 0.000 2.488 49 D HA 0.009 4.649 4.640 -0.000 0.000 0.238 49 D C 0.983 177.335 176.300 0.087 0.000 1.138 49 D CA 0.599 54.637 54.000 0.064 0.000 0.873 49 D CB 1.028 41.858 40.800 0.050 0.000 1.183 49 D HN 0.548 nan 8.370 nan 0.000 0.458 50 S N 2.082 117.827 115.700 0.075 0.000 2.555 50 S HA -0.090 4.379 4.470 -0.000 0.000 0.230 50 S C 0.918 175.573 174.600 0.093 0.000 0.978 50 S CA 0.411 58.662 58.200 0.085 0.000 0.934 50 S CB -0.209 63.026 63.200 0.058 0.000 0.766 50 S HN 0.573 nan 8.310 nan 0.000 0.533 51 N N 0.553 119.301 118.700 0.079 0.000 2.280 51 N HA 0.350 5.090 4.740 -0.000 0.000 0.192 51 N C -0.209 175.353 175.510 0.086 0.000 1.109 51 N CA -0.171 52.925 53.050 0.077 0.000 0.855 51 N CB 0.044 38.564 38.487 0.056 0.000 0.974 51 N HN 0.330 nan 8.380 nan 0.000 0.482 52 L N 2.309 123.589 121.223 0.095 0.000 2.543 52 L HA 0.009 4.349 4.340 -0.000 0.000 0.285 52 L C -0.759 176.180 176.870 0.115 0.000 1.236 52 L CA -0.903 53.989 54.840 0.087 0.000 0.871 52 L CB 0.600 42.706 42.059 0.079 0.000 1.121 52 L HN 0.071 nan 8.230 nan 0.000 0.501 53 P HA -0.241 nan 4.420 nan 0.000 0.218 53 P C 1.232 178.659 177.300 0.212 0.000 1.146 53 P CA 1.421 64.602 63.100 0.136 0.000 0.813 53 P CB 0.188 31.945 31.700 0.095 0.000 0.778 54 M N -0.887 118.811 119.600 0.163 0.000 2.419 54 M HA -0.027 4.453 4.480 -0.000 0.000 0.264 54 M C 2.150 178.729 176.300 0.465 0.000 1.082 54 M CA 1.317 56.760 55.300 0.238 0.000 1.119 54 M CB -0.654 31.924 32.600 -0.037 0.000 1.398 54 M HN -0.216 nan 8.290 nan 0.000 0.453 55 Q N -0.972 119.060 119.800 0.387 0.000 2.049 55 Q HA -0.094 4.246 4.340 -0.000 0.000 0.198 55 Q C 1.990 178.207 176.000 0.362 0.000 0.971 55 Q CA 2.119 58.167 55.803 0.408 0.000 0.833 55 Q CB -0.773 28.131 28.738 0.275 0.000 0.896 55 Q HN 0.458 nan 8.270 nan 0.000 0.434 56 T N 1.121 115.845 114.554 0.283 0.000 2.746 56 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 56 T C 1.222 176.055 174.700 0.220 0.000 1.039 56 T CA 0.988 63.211 62.100 0.205 0.000 1.142 56 T CB -0.279 68.676 68.868 0.146 0.000 0.866 56 T HN 0.438 nan 8.240 nan 0.000 0.444 57 W N 0.953 122.351 121.300 0.164 0.000 2.355 57 W HA -0.153 4.507 4.660 -0.000 0.000 0.309 57 W C 1.738 178.364 176.519 0.178 0.000 1.206 57 W CA 0.909 58.360 57.345 0.177 0.000 1.284 57 W CB -0.709 28.878 29.460 0.211 0.000 1.145 57 W HN 0.309 nan 8.180 nan 0.000 0.502 58 Y N 0.896 121.459 120.300 0.438 0.000 2.263 58 Y HA -0.143 4.407 4.550 -0.000 0.000 0.292 58 Y C 2.644 178.627 175.900 0.137 0.000 1.130 58 Y CA 2.074 60.309 58.100 0.224 0.000 1.179 58 Y CB -0.722 37.795 38.460 0.094 0.000 0.998 58 Y HN -0.126 nan 8.280 nan 0.000 0.532 59 K N 0.189 120.827 120.400 0.397 0.000 2.026 59 K HA -0.227 4.093 4.320 -0.000 0.000 0.208 59 K C 2.158 178.866 176.600 0.181 0.000 1.048 59 K CA 1.679 58.214 56.287 0.413 0.000 0.929 59 K CB -0.154 32.517 32.500 0.285 0.000 0.713 59 K HN 0.190 nan 8.250 nan 0.000 0.439 60 K N 0.217 120.583 120.400 -0.057 0.000 2.001 60 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 60 K C 1.734 178.155 176.600 -0.297 0.000 1.048 60 K CA 1.449 57.555 56.287 -0.303 0.000 0.932 60 K CB -0.029 32.038 32.500 -0.721 0.000 0.715 60 K HN 0.083 nan 8.250 nan 0.000 0.437 61 Y N -0.607 119.650 120.300 -0.072 0.000 2.523 61 Y HA 0.029 4.579 4.550 -0.000 0.000 0.279 61 Y C 2.183 178.123 175.900 0.066 0.000 1.139 61 Y CA -0.180 57.892 58.100 -0.046 0.000 1.296 61 Y CB -0.293 38.048 38.460 -0.199 0.000 1.045 61 Y HN 0.266 nan 8.280 nan 0.000 0.538 62 C N -1.522 117.843 119.300 0.108 0.000 2.463 62 C HA 0.127 4.586 4.460 -0.000 0.000 0.322 62 C C 2.419 177.458 174.990 0.081 0.000 1.556 62 C CA 0.039 59.064 59.018 0.011 0.000 2.225 62 C CB -1.117 26.395 27.740 -0.380 0.000 1.995 62 C HN 0.337 nan 8.230 nan 0.000 0.678 63 F N 1.770 121.873 119.950 0.254 0.000 2.186 63 F HA 0.017 4.544 4.527 -0.000 0.000 0.299 63 F C 1.739 177.677 175.800 0.230 0.000 1.090 63 F CA 1.814 59.954 58.000 0.234 0.000 1.307 63 F CB -0.769 38.336 39.000 0.174 0.000 1.019 63 F HN 0.249 nan 8.300 nan 0.000 0.489 64 D N -0.586 120.020 120.400 0.343 0.000 2.319 64 D HA 0.013 4.653 4.640 -0.000 0.000 0.230 64 D C 0.612 177.064 176.300 0.252 0.000 1.094 64 D CA 0.114 54.264 54.000 0.249 0.000 0.856 64 D CB -0.076 40.814 40.800 0.151 0.000 0.915 64 D HN -0.058 nan 8.370 nan 0.000 0.517 65 S N 0.435 116.331 115.700 0.326 0.000 2.562 65 S HA 0.064 4.533 4.470 -0.000 0.000 0.281 65 S C -1.418 173.358 174.600 0.293 0.000 1.333 65 S CA -1.254 57.134 58.200 0.313 0.000 1.052 65 S CB 1.067 64.442 63.200 0.293 0.000 0.884 65 S HN -0.073 nan 8.310 nan 0.000 0.506 66 P HA 0.015 nan 4.420 nan 0.000 0.218 66 P C 0.172 177.546 177.300 0.123 0.000 1.149 66 P CA 0.543 63.727 63.100 0.140 0.000 0.817 66 P CB 0.088 31.811 31.700 0.038 0.000 0.785 67 L N 0.715 122.054 121.223 0.194 0.000 2.456 67 L HA 0.088 4.428 4.340 -0.000 0.000 0.277 67 L C 0.241 177.420 176.870 0.516 0.000 1.124 67 L CA 0.345 55.336 54.840 0.252 0.000 0.880 67 L CB -0.044 42.113 42.059 0.164 0.000 1.192 67 L HN -0.016 nan 8.230 nan 0.000 0.463 68 K N 3.617 124.284 120.400 0.445 0.000 2.267 68 K HA 0.600 4.920 4.320 -0.000 0.000 0.246 68 K C -1.134 175.590 176.600 0.206 0.000 0.954 68 K CA -0.957 55.600 56.287 0.449 0.000 0.824 68 K CB 2.328 34.963 32.500 0.225 0.000 1.167 68 K HN 0.442 nan 8.250 nan 0.000 0.431 69 H N 0.801 119.762 119.070 -0.183 0.000 3.094 69 H HA 0.082 4.638 4.556 -0.000 0.000 0.346 69 H C -0.798 174.225 175.328 -0.507 0.000 1.238 69 H CA -0.342 55.274 56.048 -0.720 0.000 1.209 69 H CB 1.885 30.479 29.762 -1.947 0.000 1.911 69 H HN 0.700 nan 8.280 nan 0.000 0.540 70 D N 1.234 121.485 120.400 -0.248 0.000 2.323 70 D HA -0.045 4.595 4.640 -0.000 0.000 0.209 70 D C -0.113 176.200 176.300 0.022 0.000 0.973 70 D CA 0.993 54.951 54.000 -0.071 0.000 0.874 70 D CB 0.782 41.524 40.800 -0.096 0.000 0.930 70 D HN 0.391 nan 8.370 nan 0.000 0.521 71 D N -1.111 119.351 120.400 0.104 0.000 2.823 71 D HA 0.087 4.727 4.640 -0.000 0.000 0.255 71 D C 0.224 176.504 176.300 -0.032 0.000 1.257 71 D CA -0.500 53.532 54.000 0.054 0.000 0.803 71 D CB -0.342 40.502 40.800 0.072 0.000 1.384 71 D HN -0.120 nan 8.370 nan 0.000 0.541 72 W N 1.113 122.422 121.300 0.014 0.000 2.350 72 W HA -0.078 4.582 4.660 -0.000 0.000 0.289 72 W C 1.903 178.389 176.519 -0.055 0.000 1.215 72 W CA 0.079 57.366 57.345 -0.097 0.000 1.236 72 W CB -0.106 29.288 29.460 -0.110 0.000 1.130 72 W HN 0.334 nan 8.180 nan 0.000 0.541 73 N N 0.424 119.221 118.700 0.163 0.000 2.513 73 N HA -0.140 4.600 4.740 -0.000 0.000 0.187 73 N C 1.576 177.142 175.510 0.094 0.000 1.056 73 N CA 1.389 54.487 53.050 0.080 0.000 0.907 73 N CB -0.446 38.047 38.487 0.010 0.000 0.954 73 N HN 0.174 nan 8.380 nan 0.000 0.445 74 A N 0.404 123.282 122.820 0.096 0.000 2.066 74 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 74 A C 0.823 178.478 177.584 0.118 0.000 1.157 74 A CA -0.166 51.920 52.037 0.083 0.000 0.670 74 A CB -0.491 18.542 19.000 0.054 0.000 0.804 74 A HN 0.244 nan 8.150 nan 0.000 0.453 75 F N 1.776 121.751 119.950 0.043 0.000 2.629 75 F HA 0.287 4.814 4.527 -0.000 0.000 0.369 75 F C 0.442 176.315 175.800 0.121 0.000 1.125 75 F CA 0.114 58.166 58.000 0.088 0.000 1.330 75 F CB 0.496 39.565 39.000 0.115 0.000 1.071 75 F HN 0.054 nan 8.300 nan 0.000 0.595 76 R N 3.917 123.823 120.500 -0.991 0.000 2.628 76 R HA 0.178 4.518 4.340 -0.000 0.000 0.288 76 R C -1.501 174.212 176.300 -0.980 0.000 0.980 76 R CA -1.033 54.697 56.100 -0.617 0.000 0.891 76 R CB 1.398 31.596 30.300 -0.170 0.000 1.188 76 R HN 0.635 nan 8.270 nan 0.000 0.450 77 D N 4.037 124.154 120.400 -0.472 0.000 2.343 77 D HA 0.110 4.750 4.640 -0.000 0.000 0.255 77 D C -1.178 174.971 176.300 -0.253 0.000 1.187 77 D CA -1.874 51.971 54.000 -0.259 0.000 0.875 77 D CB 1.226 41.971 40.800 -0.091 0.000 1.136 77 D HN 0.141 nan 8.370 nan 0.000 0.469 78 P HA -0.145 nan 4.420 nan 0.000 0.218 78 P C 0.208 177.460 177.300 -0.080 0.000 1.148 78 P CA 1.099 64.172 63.100 -0.046 0.000 0.822 78 P CB 0.383 32.124 31.700 0.069 0.000 0.784 79 D N -0.908 119.457 120.400 -0.057 0.000 2.323 79 D HA -0.018 4.621 4.640 -0.000 0.000 0.209 79 D C 0.524 176.701 176.300 -0.204 0.000 0.973 79 D CA 0.241 54.198 54.000 -0.071 0.000 0.874 79 D CB -0.329 40.483 40.800 0.021 0.000 0.930 79 D HN 0.153 nan 8.370 nan 0.000 0.521 80 Q N -0.286 119.254 119.800 -0.433 0.000 2.468 80 Q HA -0.196 4.144 4.340 -0.000 0.000 0.289 80 Q C -0.575 175.171 176.000 -0.424 0.000 1.299 80 Q CA 0.025 55.284 55.803 -0.907 0.000 0.838 80 Q CB -1.785 26.550 28.738 -0.672 0.000 1.195 80 Q HN 0.464 nan 8.270 nan 0.000 0.456 81 L N 0.397 121.525 121.223 -0.159 0.000 2.456 81 L HA 0.312 4.652 4.340 -0.000 0.000 0.272 81 L C 0.505 177.463 176.870 0.146 0.000 1.189 81 L CA 0.076 54.899 54.840 -0.029 0.000 0.846 81 L CB 0.735 42.761 42.059 -0.056 0.000 1.111 81 L HN -0.034 nan 8.230 nan 0.000 0.475 82 V N 2.156 122.079 119.914 0.015 0.000 3.078 82 V HA 0.083 4.203 4.120 -0.000 0.000 0.311 82 V C 0.291 176.386 176.094 0.001 0.000 1.138 82 V CA -0.622 61.771 62.300 0.155 0.000 1.007 82 V CB 2.030 33.974 31.823 0.201 0.000 1.045 82 V HN 0.674 nan 8.190 nan 0.000 0.432 83 Y N 2.549 122.884 120.300 0.058 0.000 2.102 83 Y HA -0.290 4.260 4.550 -0.000 0.000 0.280 83 Y C 2.568 178.494 175.900 0.044 0.000 1.178 83 Y CA 2.807 60.940 58.100 0.055 0.000 1.146 83 Y CB -0.011 38.533 38.460 0.141 0.000 0.968 83 Y HN 0.686 nan 8.280 nan 0.000 0.504 84 R N -0.437 120.208 120.500 0.241 0.000 2.091 84 R HA -0.173 4.167 4.340 -0.000 0.000 0.238 84 R C 2.127 178.426 176.300 -0.002 0.000 1.136 84 R CA 2.247 58.425 56.100 0.130 0.000 0.959 84 R CB -0.569 29.815 30.300 0.139 0.000 0.856 84 R HN 0.580 nan 8.270 nan 0.000 0.437 85 T N -2.653 111.890 114.554 -0.018 0.000 3.067 85 T HA -0.103 4.247 4.350 -0.000 0.000 0.261 85 T C 1.656 176.278 174.700 -0.130 0.000 1.110 85 T CA 0.524 62.586 62.100 -0.063 0.000 1.113 85 T CB -0.311 68.531 68.868 -0.043 0.000 0.917 85 T HN 0.412 nan 8.240 nan 0.000 0.499 86 Y N 2.440 122.554 120.300 -0.310 0.000 2.220 86 Y HA 0.082 4.632 4.550 -0.000 0.000 0.291 86 Y C 2.027 177.757 175.900 -0.282 0.000 1.129 86 Y CA 1.389 59.264 58.100 -0.375 0.000 1.161 86 Y CB -0.509 37.555 38.460 -0.660 0.000 0.997 86 Y HN 0.230 nan 8.280 nan 0.000 0.522 87 N N -0.051 118.492 118.700 -0.263 0.000 2.244 87 N HA -0.140 4.600 4.740 -0.000 0.000 0.183 87 N C 1.739 177.117 175.510 -0.220 0.000 1.016 87 N CA 1.016 53.907 53.050 -0.265 0.000 0.866 87 N CB -0.089 38.255 38.487 -0.237 0.000 0.980 87 N HN 0.323 nan 8.380 nan 0.000 0.430 88 L N 0.850 121.968 121.223 -0.176 0.000 1.988 88 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 88 L C 2.357 179.132 176.870 -0.159 0.000 1.071 88 L CA 0.970 55.732 54.840 -0.130 0.000 0.744 88 L CB -0.526 41.478 42.059 -0.092 0.000 0.893 88 L HN 0.284 nan 8.230 nan 0.000 0.433 89 L N -0.613 120.491 121.223 -0.199 0.000 1.971 89 L HA -0.307 4.033 4.340 -0.000 0.000 0.215 89 L C 2.869 179.602 176.870 -0.228 0.000 1.072 89 L CA 1.584 56.303 54.840 -0.202 0.000 0.758 89 L CB -0.312 41.612 42.059 -0.225 0.000 0.889 89 L HN 0.419 nan 8.230 nan 0.000 0.433 90 Q N -0.505 119.076 119.800 -0.365 0.000 2.119 90 Q HA -0.252 4.088 4.340 -0.000 0.000 0.201 90 Q C 1.802 177.694 176.000 -0.179 0.000 0.972 90 Q CA 1.921 57.532 55.803 -0.319 0.000 0.847 90 Q CB -0.522 27.892 28.738 -0.540 0.000 0.903 90 Q HN 0.611 nan 8.270 nan 0.000 0.433 91 D N -0.210 120.090 120.400 -0.166 0.000 2.219 91 D HA -0.092 4.548 4.640 -0.000 0.000 0.205 91 D C 1.790 178.046 176.300 -0.073 0.000 0.970 91 D CA 1.279 55.220 54.000 -0.098 0.000 0.851 91 D CB -0.211 40.538 40.800 -0.084 0.000 0.943 91 D HN 0.296 nan 8.370 nan 0.000 0.488 92 G N -0.300 108.450 108.800 -0.083 0.000 2.404 92 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.214 92 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.214 92 G C 1.565 176.449 174.900 -0.026 0.000 1.189 92 G CA 0.354 45.420 45.100 -0.057 0.000 0.789 92 G HN 0.172 nan 8.290 nan 0.000 0.533 93 Q N 0.435 120.213 119.800 -0.036 0.000 2.096 93 Q HA -0.088 4.252 4.340 -0.000 0.000 0.204 93 Q C 2.471 178.501 176.000 0.049 0.000 0.982 93 Q CA 1.044 56.862 55.803 0.024 0.000 0.850 93 Q CB -0.359 28.382 28.738 0.006 0.000 0.901 93 Q HN 0.413 nan 8.270 nan 0.000 0.422 94 E N 0.297 120.493 120.200 -0.006 0.000 2.077 94 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 94 E C 2.114 178.665 176.600 -0.082 0.000 0.989 94 E CA 0.682 57.060 56.400 -0.036 0.000 0.800 94 E CB -0.145 29.535 29.700 -0.034 0.000 0.746 94 E HN 0.192 nan 8.360 nan 0.000 0.452 95 S N 0.464 116.138 115.700 -0.043 0.000 2.383 95 S HA -0.191 4.279 4.470 -0.000 0.000 0.229 95 S C 1.738 176.312 174.600 -0.044 0.000 1.030 95 S CA 1.264 59.437 58.200 -0.044 0.000 1.002 95 S CB -0.355 62.836 63.200 -0.015 0.000 0.829 95 S HN 0.366 nan 8.310 nan 0.000 0.467 96 Y N 2.216 122.438 120.300 -0.131 0.000 2.109 96 Y HA -0.105 4.445 4.550 -0.000 0.000 0.285 96 Y C 2.228 177.999 175.900 -0.216 0.000 1.131 96 Y CA 1.165 59.180 58.100 -0.140 0.000 1.121 96 Y CB -0.810 37.579 38.460 -0.118 0.000 0.987 96 Y HN 0.024 nan 8.280 nan 0.000 0.495 97 V N 1.036 120.640 119.914 -0.517 0.000 2.343 97 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 97 V C 2.332 177.845 176.094 -0.967 0.000 1.051 97 V CA 2.128 63.931 62.300 -0.828 0.000 1.036 97 V CB -0.720 30.652 31.823 -0.752 0.000 0.654 97 V HN 0.447 nan 8.190 nan 0.000 0.451 98 Q N 0.269 119.683 119.800 -0.643 0.000 2.224 98 Q HA -0.089 4.251 4.340 -0.000 0.000 0.203 98 Q C 2.361 178.188 176.000 -0.289 0.000 0.970 98 Q CA 1.605 57.112 55.803 -0.493 0.000 0.865 98 Q CB -0.682 27.898 28.738 -0.264 0.000 0.922 98 Q HN 0.692 nan 8.270 nan 0.000 0.445 99 G N 0.804 109.432 108.800 -0.285 0.000 2.394 99 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.215 99 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.215 99 G C 1.574 176.369 174.900 -0.175 0.000 1.165 99 G CA 0.180 45.173 45.100 -0.178 0.000 0.784 99 G HN 0.222 nan 8.290 nan 0.000 0.535 100 L N -0.499 120.536 121.223 -0.314 0.000 2.017 100 L HA 0.009 4.349 4.340 -0.000 0.000 0.208 100 L C 2.781 179.666 176.870 0.024 0.000 1.073 100 L CA 0.914 55.627 54.840 -0.210 0.000 0.745 100 L CB -0.533 41.319 42.059 -0.346 0.000 0.894 100 L HN 0.221 nan 8.230 nan 0.000 0.432 101 F N 0.431 120.281 119.950 -0.167 0.000 2.043 101 F HA -0.352 4.175 4.527 -0.000 0.000 0.297 101 F C 2.587 178.380 175.800 -0.013 0.000 1.121 101 F CA 1.191 59.152 58.000 -0.064 0.000 1.199 101 F CB -0.340 38.608 39.000 -0.086 0.000 0.968 101 F HN 0.251 nan 8.300 nan 0.000 0.478 102 D N 0.222 120.731 120.400 0.181 0.000 2.092 102 D HA -0.206 4.434 4.640 -0.000 0.000 0.193 102 D C 2.040 178.381 176.300 0.068 0.000 0.994 102 D CA 1.774 55.838 54.000 0.107 0.000 0.828 102 D CB -0.303 40.529 40.800 0.053 0.000 0.963 102 D HN 0.314 nan 8.370 nan 0.000 0.450 103 Q N -0.625 119.196 119.800 0.035 0.000 2.137 103 Q HA 0.032 4.372 4.340 -0.000 0.000 0.198 103 Q C 2.526 178.543 176.000 0.028 0.000 0.960 103 Q CA 0.409 56.226 55.803 0.023 0.000 0.847 103 Q CB 0.112 28.851 28.738 0.003 0.000 0.915 103 Q HN 0.368 nan 8.270 nan 0.000 0.448 104 L N 0.884 122.119 121.223 0.021 0.000 2.201 104 L HA -0.162 4.177 4.340 -0.000 0.000 0.212 104 L C 2.124 179.031 176.870 0.061 0.000 1.105 104 L CA 0.869 55.720 54.840 0.018 0.000 0.775 104 L CB -0.306 41.698 42.059 -0.092 0.000 0.913 104 L HN 0.314 nan 8.230 nan 0.000 0.440 105 N N 0.041 118.776 118.700 0.058 0.000 2.142 105 N HA -0.217 4.523 4.740 -0.000 0.000 0.186 105 N C 1.508 177.049 175.510 0.052 0.000 1.023 105 N CA 1.364 54.449 53.050 0.059 0.000 0.852 105 N CB 0.049 38.575 38.487 0.064 0.000 0.998 105 N HN 0.095 nan 8.380 nan 0.000 0.424 106 D N 0.010 120.438 120.400 0.047 0.000 2.190 106 D HA -0.171 4.469 4.640 -0.000 0.000 0.200 106 D C 1.023 177.345 176.300 0.036 0.000 0.992 106 D CA 0.986 55.008 54.000 0.036 0.000 0.854 106 D CB -0.163 40.656 40.800 0.032 0.000 0.936 106 D HN 0.626 nan 8.370 nan 0.000 0.462 107 R N -0.455 120.073 120.500 0.048 0.000 2.694 107 R HA 0.379 4.719 4.340 -0.000 0.000 0.334 107 R C 0.847 177.181 176.300 0.057 0.000 1.143 107 R CA 0.210 56.338 56.100 0.047 0.000 1.073 107 R CB -0.379 29.949 30.300 0.046 0.000 1.366 107 R HN -0.094 nan 8.270 nan 0.000 0.577 108 G N 2.155 110.989 108.800 0.057 0.000 2.393 108 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.299 108 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.299 108 G C 0.659 175.609 174.900 0.083 0.000 0.990 108 G CA 0.787 45.920 45.100 0.055 0.000 1.118 108 G HN 0.771 nan 8.290 nan 0.000 0.513 109 H N -0.003 119.079 119.070 0.021 0.000 2.387 109 H HA -0.064 4.492 4.556 -0.000 0.000 0.299 109 H C 1.829 177.191 175.328 0.057 0.000 1.090 109 H CA 1.888 57.954 56.048 0.030 0.000 1.332 109 H CB 0.219 29.996 29.762 0.025 0.000 1.386 109 H HN 0.460 nan 8.280 nan 0.000 0.516 110 D N 0.519 121.038 120.400 0.199 0.000 2.219 110 D HA -0.093 4.547 4.640 -0.000 0.000 0.205 110 D C 2.155 178.557 176.300 0.170 0.000 0.970 110 D CA 0.685 54.801 54.000 0.193 0.000 0.851 110 D CB -0.117 40.796 40.800 0.189 0.000 0.943 110 D HN 0.427 nan 8.370 nan 0.000 0.488 111 Q N -0.670 119.169 119.800 0.065 0.000 2.369 111 Q HA 0.128 4.468 4.340 -0.000 0.000 0.206 111 Q C 1.534 177.581 176.000 0.079 0.000 0.963 111 Q CA 0.538 56.370 55.803 0.049 0.000 0.894 111 Q CB 0.042 28.773 28.738 -0.012 0.000 0.965 111 Q HN 0.223 nan 8.270 nan 0.000 0.475 112 M N -0.352 119.259 119.600 0.017 0.000 2.431 112 M HA 0.167 4.647 4.480 -0.000 0.000 0.237 112 M C -0.610 175.678 176.300 -0.020 0.000 1.130 112 M CA 0.046 55.339 55.300 -0.012 0.000 1.002 112 M CB 0.607 33.172 32.600 -0.058 0.000 1.524 112 M HN 0.021 nan 8.290 nan 0.000 0.482 113 L N 0.271 121.511 121.223 0.028 0.000 2.417 113 L HA 0.259 4.599 4.340 -0.000 0.000 0.268 113 L C 1.006 177.944 176.870 0.113 0.000 1.158 113 L CA -0.595 54.283 54.840 0.064 0.000 0.819 113 L CB 0.619 42.781 42.059 0.173 0.000 1.112 113 L HN 0.218 nan 8.230 nan 0.000 0.458 114 T N -1.383 113.242 114.554 0.118 0.000 2.849 114 T HA 0.167 4.517 4.350 -0.000 0.000 0.284 114 T C 0.953 175.705 174.700 0.087 0.000 1.004 114 T CA -0.633 61.528 62.100 0.103 0.000 1.021 114 T CB 1.453 70.379 68.868 0.096 0.000 1.013 114 T HN 0.563 nan 8.240 nan 0.000 0.527 115 R N 0.823 121.356 120.500 0.056 0.000 2.081 115 R HA -0.078 4.262 4.340 -0.000 0.000 0.235 115 R C 2.143 178.445 176.300 0.004 0.000 1.131 115 R CA 2.017 58.121 56.100 0.007 0.000 0.960 115 R CB -1.094 29.223 30.300 0.028 0.000 0.856 115 R HN 0.904 nan 8.270 nan 0.000 0.436 116 E N -0.610 119.622 120.200 0.054 0.000 2.085 116 E HA -0.217 4.132 4.350 -0.000 0.000 0.194 116 E C 1.762 178.413 176.600 0.084 0.000 0.994 116 E CA 1.426 57.864 56.400 0.064 0.000 0.801 116 E CB -0.623 29.132 29.700 0.093 0.000 0.743 116 E HN 0.469 nan 8.360 nan 0.000 0.453 117 W N 1.190 122.482 121.300 -0.012 0.000 2.402 117 W HA -0.136 4.524 4.660 -0.000 0.000 0.286 117 W C 1.515 178.043 176.519 0.014 0.000 1.221 117 W CA 1.001 58.348 57.345 0.004 0.000 1.257 117 W CB 0.134 29.587 29.460 -0.012 0.000 1.120 117 W HN -0.046 nan 8.180 nan 0.000 0.551 118 V N 1.188 121.017 119.914 -0.142 0.000 2.358 118 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 118 V C 2.078 178.066 176.094 -0.178 0.000 1.047 118 V CA 2.168 64.340 62.300 -0.212 0.000 1.035 118 V CB -0.796 30.789 31.823 -0.398 0.000 0.658 118 V HN 0.111 nan 8.190 nan 0.000 0.452 119 E N -0.257 119.840 120.200 -0.172 0.000 2.152 119 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 119 E C 2.260 178.777 176.600 -0.139 0.000 0.983 119 E CA 1.519 57.826 56.400 -0.155 0.000 0.818 119 E CB -0.198 29.443 29.700 -0.099 0.000 0.758 119 E HN 0.558 nan 8.360 nan 0.000 0.467 120 T N 1.468 115.899 114.554 -0.205 0.000 2.821 120 T HA -0.079 4.271 4.350 -0.000 0.000 0.267 120 T C 1.907 176.503 174.700 -0.173 0.000 1.046 120 T CA 0.684 62.685 62.100 -0.164 0.000 1.139 120 T CB -0.052 68.536 68.868 -0.468 0.000 0.871 120 T HN 0.096 nan 8.240 nan 0.000 0.454 121 L N 0.643 121.646 121.223 -0.366 0.000 2.093 121 L HA 0.004 4.344 4.340 -0.000 0.000 0.208 121 L C 3.008 180.021 176.870 0.238 0.000 1.085 121 L CA 1.019 55.837 54.840 -0.037 0.000 0.755 121 L CB -0.600 41.439 42.059 -0.033 0.000 0.904 121 L HN 0.227 nan 8.230 nan 0.000 0.435 122 A N -0.112 122.766 122.820 0.095 0.000 1.972 122 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 122 A C 2.435 180.008 177.584 -0.018 0.000 1.169 122 A CA 1.651 53.655 52.037 -0.054 0.000 0.635 122 A CB -0.419 18.303 19.000 -0.463 0.000 0.810 122 A HN 0.365 nan 8.150 nan 0.000 0.446 123 R N -2.244 118.229 120.500 -0.045 0.000 2.087 123 R HA 0.119 4.459 4.340 -0.000 0.000 0.216 123 R C 1.218 177.468 176.300 -0.082 0.000 1.114 123 R CA 1.028 57.036 56.100 -0.153 0.000 1.002 123 R CB -0.105 29.936 30.300 -0.431 0.000 0.903 123 R HN 0.435 nan 8.270 nan 0.000 0.445 124 F N -1.329 118.750 119.950 0.217 0.000 2.714 124 F HA 0.158 4.685 4.527 -0.000 0.000 0.294 124 F C 1.499 177.611 175.800 0.521 0.000 1.120 124 F CA 0.049 58.228 58.000 0.299 0.000 1.398 124 F CB 0.074 39.071 39.000 -0.004 0.000 1.120 124 F HN 0.069 nan 8.300 nan 0.000 0.589 125 Y N 0.570 121.108 120.300 0.397 0.000 2.488 125 Y HA -0.073 4.477 4.550 -0.000 0.000 0.262 125 Y C 2.765 178.791 175.900 0.211 0.000 1.108 125 Y CA 1.236 59.520 58.100 0.307 0.000 1.299 125 Y CB -0.659 37.929 38.460 0.213 0.000 1.231 125 Y HN -0.027 nan 8.280 nan 0.000 0.507 126 T N -0.500 113.998 114.554 -0.093 0.000 2.685 126 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 126 T C -0.609 173.930 174.700 -0.268 0.000 1.034 126 T CA 1.210 63.163 62.100 -0.245 0.000 1.149 126 T CB -2.125 66.813 68.868 0.117 0.000 0.860 126 T HN 0.346 nan 8.240 nan 0.000 0.449 127 P HA 0.151 nan 4.420 nan 0.000 0.231 127 P C 1.373 178.253 177.300 -0.699 0.000 1.158 127 P CA 1.039 63.915 63.100 -0.373 0.000 0.763 127 P CB -0.391 31.023 31.700 -0.477 0.000 0.805 128 A N 1.391 123.833 122.820 -0.630 0.000 2.178 128 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 128 A C 2.336 179.339 177.584 -0.968 0.000 1.157 128 A CA 1.139 52.658 52.037 -0.863 0.000 0.689 128 A CB -1.152 17.305 19.000 -0.905 0.000 0.787 128 A HN 0.294 nan 8.150 nan 0.000 0.465 129 R N -2.076 118.011 120.500 -0.687 0.000 2.152 129 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 129 R C 1.492 177.404 176.300 -0.646 0.000 1.117 129 R CA 1.789 57.572 56.100 -0.529 0.000 0.981 129 R CB -0.666 29.337 30.300 -0.495 0.000 0.870 129 R HN 0.465 nan 8.270 nan 0.000 0.451 130 Y N 0.411 120.257 120.300 -0.756 0.000 2.243 130 Y HA -0.030 4.520 4.550 -0.000 0.000 0.293 130 Y C 2.061 177.412 175.900 -0.914 0.000 1.124 130 Y CA 0.796 58.325 58.100 -0.951 0.000 1.159 130 Y CB -0.248 37.153 38.460 -1.766 0.000 1.008 130 Y HN 0.050 nan 8.280 nan 0.000 0.527 131 L N -0.853 119.801 121.223 -0.947 0.000 2.093 131 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 131 L C 1.920 178.744 176.870 -0.078 0.000 1.085 131 L CA 1.632 56.172 54.840 -0.501 0.000 0.755 131 L CB -0.957 40.867 42.059 -0.392 0.000 0.904 131 L HN 0.218 nan 8.230 nan 0.000 0.435 132 F N -1.521 118.321 119.950 -0.179 0.000 2.186 132 F HA -0.236 4.291 4.527 -0.000 0.000 0.299 132 F C 2.566 178.309 175.800 -0.094 0.000 1.090 132 F CA 0.834 58.806 58.000 -0.046 0.000 1.307 132 F CB -0.234 38.818 39.000 0.086 0.000 1.019 132 F HN 0.304 nan 8.300 nan 0.000 0.489 133 H N 0.494 119.559 119.070 -0.009 0.000 2.389 133 H HA -0.035 4.521 4.556 -0.000 0.000 0.299 133 H C 2.079 177.371 175.328 -0.060 0.000 1.081 133 H CA 1.255 57.268 56.048 -0.059 0.000 1.345 133 H CB -0.233 29.457 29.762 -0.120 0.000 1.393 133 H HN 0.126 nan 8.280 nan 0.000 0.520 134 A N 0.705 123.459 122.820 -0.110 0.000 1.883 134 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 134 A C 2.525 180.010 177.584 -0.165 0.000 1.186 134 A CA 1.707 53.681 52.037 -0.105 0.000 0.624 134 A CB -1.012 18.006 19.000 0.030 0.000 0.822 134 A HN 0.485 nan 8.150 nan 0.000 0.444 135 L N -0.982 120.115 121.223 -0.210 0.000 2.131 135 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 135 L C 2.874 179.469 176.870 -0.458 0.000 1.092 135 L CA 1.682 56.272 54.840 -0.417 0.000 0.759 135 L CB -0.482 41.138 42.059 -0.733 0.000 0.903 135 L HN 0.607 nan 8.230 nan 0.000 0.435 136 Q N 0.202 119.792 119.800 -0.349 0.000 2.002 136 Q HA -0.266 4.074 4.340 -0.000 0.000 0.204 136 Q C 2.360 178.275 176.000 -0.141 0.000 0.988 136 Q CA 1.997 57.714 55.803 -0.143 0.000 0.843 136 Q CB -0.089 28.555 28.738 -0.157 0.000 0.908 136 Q HN 0.443 nan 8.270 nan 0.000 0.420 137 M N -0.529 118.913 119.600 -0.264 0.000 2.108 137 M HA -0.148 4.332 4.480 -0.000 0.000 0.261 137 M C 2.159 178.442 176.300 -0.029 0.000 1.066 137 M CA 1.596 56.799 55.300 -0.162 0.000 1.107 137 M CB -0.492 31.988 32.600 -0.200 0.000 1.356 137 M HN 0.411 nan 8.290 nan 0.000 0.406 138 G N -0.103 108.667 108.800 -0.051 0.000 2.402 138 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.216 138 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.216 138 G C 1.639 176.589 174.900 0.084 0.000 1.162 138 G CA 1.175 46.279 45.100 0.007 0.000 0.777 138 G HN 0.575 nan 8.290 nan 0.000 0.539 139 S N -0.463 115.288 115.700 0.085 0.000 2.470 139 S HA 0.089 4.559 4.470 -0.000 0.000 0.225 139 S C 2.062 176.719 174.600 0.096 0.000 1.006 139 S CA 0.893 59.175 58.200 0.135 0.000 0.934 139 S CB 0.290 63.609 63.200 0.198 0.000 0.778 139 S HN 0.089 nan 8.310 nan 0.000 0.517 140 V N 0.565 120.514 119.914 0.058 0.000 3.129 140 V HA 0.095 4.215 4.120 -0.000 0.000 0.259 140 V C 1.766 177.898 176.094 0.065 0.000 1.116 140 V CA 0.931 63.231 62.300 -0.001 0.000 1.127 140 V CB -0.586 31.195 31.823 -0.070 0.000 0.742 140 V HN 0.703 nan 8.190 nan 0.000 0.474 141 Y N 0.161 120.479 120.300 0.031 0.000 2.243 141 Y HA -0.102 4.448 4.550 -0.000 0.000 0.293 141 Y C 2.149 178.112 175.900 0.104 0.000 1.124 141 Y CA 1.847 59.990 58.100 0.071 0.000 1.159 141 Y CB 0.041 38.575 38.460 0.122 0.000 1.008 141 Y HN 0.240 nan 8.280 nan 0.000 0.527 142 I N 0.024 120.580 120.570 -0.024 0.000 2.264 142 I HA -0.389 3.781 4.170 -0.000 0.000 0.248 142 I C 2.412 178.487 176.117 -0.071 0.000 1.111 142 I CA 2.027 63.307 61.300 -0.033 0.000 1.382 142 I CB -0.622 37.484 38.000 0.176 0.000 1.060 142 I HN 0.411 nan 8.210 nan 0.000 0.418 143 H N 1.577 120.568 119.070 -0.131 0.000 2.319 143 H HA -0.249 4.307 4.556 -0.000 0.000 0.299 143 H C 2.202 177.430 175.328 -0.166 0.000 1.092 143 H CA 1.931 57.893 56.048 -0.143 0.000 1.302 143 H CB 0.026 29.711 29.762 -0.129 0.000 1.373 143 H HN 0.468 nan 8.280 nan 0.000 0.497 144 Q N -0.420 119.435 119.800 0.092 0.000 2.365 144 Q HA 0.020 4.360 4.340 -0.000 0.000 0.203 144 Q C 0.860 176.701 176.000 -0.265 0.000 0.929 144 Q CA 0.255 56.058 55.803 0.001 0.000 0.948 144 Q CB 0.549 29.288 28.738 0.002 0.000 1.043 144 Q HN 0.485 nan 8.270 nan 0.000 0.505 145 I N -0.039 120.292 120.570 -0.400 0.000 4.655 145 I HA 0.317 4.487 4.170 -0.000 0.000 0.333 145 I C 0.281 176.154 176.117 -0.406 0.000 1.312 145 I CA -0.333 60.670 61.300 -0.495 0.000 1.270 145 I CB 0.441 38.083 38.000 -0.597 0.000 1.318 145 I HN 0.196 nan 8.210 nan 0.000 0.456 146 A N 3.261 125.845 122.820 -0.393 0.000 2.520 146 A HA 0.249 4.569 4.320 -0.000 0.000 0.235 146 A C -1.248 175.937 177.584 -0.665 0.000 1.065 146 A CA -0.356 51.273 52.037 -0.679 0.000 0.764 146 A CB -0.557 18.138 19.000 -0.509 0.000 1.002 146 A HN 0.176 nan 8.150 nan 0.000 0.502 147 P HA 0.082 nan 4.420 nan 0.000 0.225 147 P C 0.284 177.401 177.300 -0.304 0.000 1.156 147 P CA 1.657 64.350 63.100 -0.678 0.000 0.787 147 P CB 0.204 31.301 31.700 -1.005 0.000 0.802 148 A N -0.248 122.403 122.820 -0.282 0.000 2.454 148 A HA 0.488 4.808 4.320 -0.000 0.000 0.302 148 A C 1.271 178.681 177.584 -0.290 0.000 1.079 148 A CA 0.026 51.974 52.037 -0.149 0.000 0.731 148 A CB 0.971 19.927 19.000 -0.073 0.000 1.299 148 A HN -0.016 nan 8.150 nan 0.000 0.413 149 S N 0.198 115.523 115.700 -0.625 0.000 2.399 149 S HA -0.192 4.278 4.470 -0.000 0.000 0.231 149 S C 1.601 175.987 174.600 -0.357 0.000 1.022 149 S CA 2.269 60.001 58.200 -0.781 0.000 0.983 149 S CB -1.030 61.730 63.200 -0.733 0.000 0.803 149 S HN 1.359 nan 8.310 nan 0.000 0.480 150 T N 0.535 114.992 114.554 -0.162 0.000 2.904 150 T HA 0.191 4.541 4.350 -0.000 0.000 0.267 150 T C 1.808 176.577 174.700 0.115 0.000 1.059 150 T CA 0.827 62.946 62.100 0.031 0.000 1.137 150 T CB -0.673 68.299 68.868 0.174 0.000 0.879 150 T HN 0.450 nan 8.240 nan 0.000 0.467 151 I N 1.417 121.967 120.570 -0.034 0.000 2.233 151 I HA -0.115 4.055 4.170 -0.000 0.000 0.243 151 I C 2.913 178.786 176.117 -0.406 0.000 1.093 151 I CA 1.183 62.288 61.300 -0.326 0.000 1.380 151 I CB -0.796 36.891 38.000 -0.522 0.000 1.067 151 I HN 0.236 nan 8.210 nan 0.000 0.413 152 T N 0.677 115.020 114.554 -0.352 0.000 2.684 152 T HA -0.208 4.141 4.350 -0.000 0.000 0.267 152 T C 1.640 176.048 174.700 -0.487 0.000 1.036 152 T CA 1.869 63.716 62.100 -0.422 0.000 1.148 152 T CB -0.563 68.073 68.868 -0.387 0.000 0.863 152 T HN 0.404 nan 8.240 nan 0.000 0.436 153 N N -0.126 118.313 118.700 -0.435 0.000 2.149 153 N HA -0.118 4.622 4.740 -0.000 0.000 0.188 153 N C 2.037 177.152 175.510 -0.658 0.000 1.019 153 N CA 1.163 53.904 53.050 -0.516 0.000 0.857 153 N CB -0.223 38.093 38.487 -0.285 0.000 0.997 153 N HN 0.362 nan 8.380 nan 0.000 0.426 154 C N 0.622 119.572 119.300 -0.585 0.000 2.429 154 C HA -0.050 4.410 4.460 -0.000 0.000 0.277 154 C C 2.960 177.503 174.990 -0.745 0.000 1.262 154 C CA 0.690 59.198 59.018 -0.851 0.000 1.733 154 C CB -1.119 25.549 27.740 -1.787 0.000 2.010 154 C HN 0.495 nan 8.230 nan 0.000 0.483 155 A N -0.009 122.447 122.820 -0.606 0.000 1.972 155 A HA -0.147 4.172 4.320 -0.000 0.000 0.219 155 A C 2.144 179.627 177.584 -0.167 0.000 1.169 155 A CA 2.373 54.294 52.037 -0.193 0.000 0.635 155 A CB -0.917 18.053 19.000 -0.050 0.000 0.810 155 A HN 0.590 nan 8.150 nan 0.000 0.446 156 T N -0.800 113.597 114.554 -0.263 0.000 2.643 156 T HA -0.181 4.169 4.350 -0.000 0.000 0.264 156 T C 1.721 176.202 174.700 -0.365 0.000 1.045 156 T CA 1.876 63.814 62.100 -0.269 0.000 1.155 156 T CB -0.571 68.025 68.868 -0.454 0.000 0.863 156 T HN 0.654 nan 8.240 nan 0.000 0.420 157 Y N 1.194 121.327 120.300 -0.278 0.000 2.293 157 Y HA -0.069 4.481 4.550 -0.000 0.000 0.291 157 Y C 2.754 178.498 175.900 -0.260 0.000 1.137 157 Y CA 0.820 58.638 58.100 -0.470 0.000 1.202 157 Y CB -0.134 38.077 38.460 -0.414 0.000 0.990 157 Y HN 0.312 nan 8.280 nan 0.000 0.537 158 E N 0.220 120.350 120.200 -0.116 0.000 2.150 158 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 158 E C 1.733 177.976 176.600 -0.594 0.000 0.985 158 E CA 1.543 57.703 56.400 -0.400 0.000 0.814 158 E CB -0.011 29.424 29.700 -0.441 0.000 0.752 158 E HN 0.333 nan 8.360 nan 0.000 0.466 159 T N 0.421 114.789 114.554 -0.310 0.000 2.821 159 T HA -0.073 4.277 4.350 -0.000 0.000 0.267 159 T C 1.792 176.396 174.700 -0.160 0.000 1.046 159 T CA 1.152 63.143 62.100 -0.181 0.000 1.139 159 T CB -0.175 68.628 68.868 -0.109 0.000 0.871 159 T HN 0.325 nan 8.240 nan 0.000 0.454 160 A N 1.823 124.554 122.820 -0.148 0.000 1.930 160 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 160 A C 2.076 179.630 177.584 -0.050 0.000 1.175 160 A CA 1.469 53.469 52.037 -0.061 0.000 0.627 160 A CB -0.472 18.498 19.000 -0.051 0.000 0.815 160 A HN 0.339 nan 8.150 nan 0.000 0.443 161 D N -0.739 119.594 120.400 -0.111 0.000 2.117 161 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 161 D C 1.696 177.602 176.300 -0.655 0.000 0.987 161 D CA 1.263 55.121 54.000 -0.237 0.000 0.829 161 D CB -0.487 40.231 40.800 -0.137 0.000 0.961 161 D HN 0.506 nan 8.370 nan 0.000 0.460 162 H N 0.374 119.071 119.070 -0.622 0.000 2.319 162 H HA -0.086 4.470 4.556 -0.000 0.000 0.299 162 H C 2.156 177.298 175.328 -0.310 0.000 1.092 162 H CA 0.570 56.229 56.048 -0.648 0.000 1.302 162 H CB -0.630 28.892 29.762 -0.399 0.000 1.373 162 H HN 0.108 nan 8.280 nan 0.000 0.497 163 L N 1.328 122.522 121.223 -0.048 0.000 2.191 163 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 163 L C 2.533 179.393 176.870 -0.016 0.000 1.103 163 L CA 1.419 56.266 54.840 0.012 0.000 0.769 163 L CB -0.575 41.495 42.059 0.020 0.000 0.908 163 L HN 0.068 nan 8.230 nan 0.000 0.438 164 R N -1.512 118.939 120.500 -0.083 0.000 2.066 164 R HA -0.195 4.145 4.340 -0.000 0.000 0.232 164 R C 2.105 178.308 176.300 -0.161 0.000 1.131 164 R CA 1.872 57.889 56.100 -0.138 0.000 0.955 164 R CB -0.457 29.798 30.300 -0.074 0.000 0.851 164 R HN 0.424 nan 8.270 nan 0.000 0.432 165 W N 1.195 122.379 121.300 -0.193 0.000 2.358 165 W HA -0.160 4.500 4.660 -0.000 0.000 0.303 165 W C 2.136 178.708 176.519 0.088 0.000 1.208 165 W CA 0.298 57.561 57.345 -0.137 0.000 1.274 165 W CB -1.207 27.924 29.460 -0.547 0.000 1.138 165 W HN 0.175 nan 8.180 nan 0.000 0.515 166 L N 0.252 121.672 121.223 0.328 0.000 2.012 166 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 166 L C 2.115 179.094 176.870 0.183 0.000 1.073 166 L CA 2.373 57.384 54.840 0.284 0.000 0.748 166 L CB -0.920 41.241 42.059 0.170 0.000 0.891 166 L HN -0.034 nan 8.230 nan 0.000 0.431 167 T N -1.194 113.423 114.554 0.105 0.000 2.652 167 T HA -0.219 4.131 4.350 -0.000 0.000 0.267 167 T C 1.752 176.596 174.700 0.241 0.000 1.039 167 T CA 1.516 63.676 62.100 0.100 0.000 1.153 167 T CB -0.511 68.365 68.868 0.014 0.000 0.863 167 T HN 0.465 nan 8.240 nan 0.000 0.428 168 H N 1.415 120.677 119.070 0.320 0.000 2.289 168 H HA -0.076 4.480 4.556 -0.000 0.000 0.296 168 H C 2.658 178.224 175.328 0.397 0.000 1.091 168 H CA 1.908 58.220 56.048 0.439 0.000 1.274 168 H CB -1.175 28.855 29.762 0.445 0.000 1.364 168 H HN 0.354 nan 8.280 nan 0.000 0.490 169 T N 1.086 115.919 114.554 0.464 0.000 2.720 169 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 169 T C 2.328 177.105 174.700 0.128 0.000 1.037 169 T CA 1.470 63.716 62.100 0.244 0.000 1.144 169 T CB -0.518 68.412 68.868 0.103 0.000 0.864 169 T HN 0.490 nan 8.240 nan 0.000 0.444 170 A N 0.572 123.468 122.820 0.128 0.000 1.877 170 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 170 A C 2.096 179.734 177.584 0.089 0.000 1.186 170 A CA 1.601 53.675 52.037 0.061 0.000 0.620 170 A CB -1.107 17.925 19.000 0.053 0.000 0.822 170 A HN 0.547 nan 8.150 nan 0.000 0.443 171 Y N 0.422 120.757 120.300 0.057 0.000 2.070 171 Y HA -0.239 4.311 4.550 -0.000 0.000 0.280 171 Y C 2.597 178.440 175.900 -0.096 0.000 1.148 171 Y CA 2.245 60.349 58.100 0.007 0.000 1.125 171 Y CB -0.183 38.327 38.460 0.084 0.000 0.975 171 Y HN 0.151 nan 8.280 nan 0.000 0.492 172 R N -0.340 120.177 120.500 0.028 0.000 2.139 172 R HA -0.145 4.195 4.340 -0.000 0.000 0.243 172 R C 2.072 178.309 176.300 -0.105 0.000 1.145 172 R CA 1.735 57.782 56.100 -0.089 0.000 0.976 172 R CB -1.446 28.928 30.300 0.124 0.000 0.866 172 R HN 0.408 nan 8.270 nan 0.000 0.449 173 T N 0.824 115.351 114.554 -0.045 0.000 2.867 173 T HA -0.061 4.289 4.350 -0.000 0.000 0.268 173 T C 1.882 176.493 174.700 -0.149 0.000 1.057 173 T CA 0.729 62.781 62.100 -0.081 0.000 1.136 173 T CB -0.018 68.846 68.868 -0.006 0.000 0.874 173 T HN 0.079 nan 8.240 nan 0.000 0.466 174 R N 1.215 121.609 120.500 -0.176 0.000 2.073 174 R HA 0.031 4.371 4.340 -0.000 0.000 0.229 174 R C 2.315 178.475 176.300 -0.233 0.000 1.120 174 R CA 1.178 57.166 56.100 -0.187 0.000 0.967 174 R CB -0.316 29.842 30.300 -0.236 0.000 0.862 174 R HN 0.558 nan 8.270 nan 0.000 0.436 175 E N 0.270 120.272 120.200 -0.330 0.000 2.077 175 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 175 E C 2.091 178.556 176.600 -0.225 0.000 0.989 175 E CA 0.899 57.125 56.400 -0.289 0.000 0.800 175 E CB -0.060 29.441 29.700 -0.331 0.000 0.746 175 E HN 0.254 nan 8.360 nan 0.000 0.452 176 L N 0.332 121.360 121.223 -0.325 0.000 2.156 176 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 176 L C 2.473 179.132 176.870 -0.351 0.000 1.095 176 L CA 0.694 55.241 54.840 -0.488 0.000 0.770 176 L CB -0.274 41.103 42.059 -1.137 0.000 0.914 176 L HN 0.114 nan 8.230 nan 0.000 0.439 177 A N -0.084 122.619 122.820 -0.195 0.000 1.968 177 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 177 A C 1.988 179.610 177.584 0.065 0.000 1.169 177 A CA 1.284 53.393 52.037 0.120 0.000 0.638 177 A CB -0.342 18.729 19.000 0.119 0.000 0.812 177 A HN 0.382 nan 8.150 nan 0.000 0.446 178 N N -0.523 118.154 118.700 -0.037 0.000 2.216 178 N HA -0.118 4.622 4.740 -0.000 0.000 0.183 178 N C 1.689 177.148 175.510 -0.085 0.000 1.017 178 N CA 1.409 54.426 53.050 -0.055 0.000 0.861 178 N CB -0.819 37.614 38.487 -0.090 0.000 0.986 178 N HN 0.535 nan 8.380 nan 0.000 0.428 179 C N -0.168 119.054 119.300 -0.129 0.000 2.464 179 C HA 0.055 4.515 4.460 -0.000 0.000 0.278 179 C C 0.113 174.756 174.990 -0.579 0.000 1.375 179 C CA 0.199 59.013 59.018 -0.340 0.000 1.761 179 C CB -1.023 26.507 27.740 -0.350 0.000 1.944 179 C HN 0.349 nan 8.230 nan 0.000 0.509 180 Y N 0.594 120.950 120.300 0.094 0.000 2.490 180 Y HA 0.299 4.849 4.550 -0.000 0.000 0.346 180 Y C -1.604 174.413 175.900 0.194 0.000 1.023 180 Y CA -1.716 56.483 58.100 0.165 0.000 1.142 180 Y CB 0.228 38.854 38.460 0.276 0.000 1.126 180 Y HN 0.182 nan 8.280 nan 0.000 0.647 181 P HA -0.189 nan 4.420 nan 0.000 0.224 181 P C 0.567 177.940 177.300 0.123 0.000 1.142 181 P CA 1.611 64.798 63.100 0.144 0.000 0.778 181 P CB 0.380 32.122 31.700 0.069 0.000 0.764 182 D N -0.658 119.820 120.400 0.129 0.000 2.349 182 D HA -0.024 4.615 4.640 -0.000 0.000 0.215 182 D C 1.557 177.870 176.300 0.020 0.000 1.016 182 D CA 0.236 54.278 54.000 0.070 0.000 0.870 182 D CB -0.633 40.210 40.800 0.071 0.000 0.917 182 D HN 0.093 nan 8.370 nan 0.000 0.524 183 V N 0.388 120.307 119.914 0.008 0.000 2.951 183 V HA 0.196 4.316 4.120 -0.000 0.000 0.255 183 V C 1.963 177.891 176.094 -0.277 0.000 1.088 183 V CA 0.993 63.166 62.300 -0.212 0.000 1.109 183 V CB -0.470 31.054 31.823 -0.498 0.000 0.724 183 V HN 0.512 nan 8.190 nan 0.000 0.471 184 G N -0.212 108.514 108.800 -0.123 0.000 2.141 184 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.231 184 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.231 184 G C -0.072 174.800 174.900 -0.047 0.000 0.984 184 G CA -0.351 44.701 45.100 -0.080 0.000 0.660 184 G HN 0.319 nan 8.290 nan 0.000 0.525 185 F N 0.787 120.749 119.950 0.021 0.000 2.623 185 F HA 0.351 4.878 4.527 -0.000 0.000 0.383 185 F C 1.918 177.720 175.800 0.003 0.000 1.077 185 F CA 2.324 60.334 58.000 0.018 0.000 1.268 185 F CB 0.711 39.735 39.000 0.040 0.000 1.053 185 F HN 0.905 nan 8.300 nan 0.000 0.571 186 G N 2.557 111.479 108.800 0.205 0.000 2.320 186 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.242 186 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.242 186 G C 1.385 176.321 174.900 0.060 0.000 1.033 186 G CA 0.539 45.696 45.100 0.095 0.000 0.620 186 G HN 0.601 nan 8.290 nan 0.000 0.517 187 K N 0.136 120.569 120.400 0.056 0.000 2.168 187 K HA 0.144 4.464 4.320 -0.000 0.000 0.201 187 K C 2.287 178.897 176.600 0.018 0.000 1.049 187 K CA 0.906 57.211 56.287 0.030 0.000 0.974 187 K CB 0.026 32.537 32.500 0.019 0.000 0.792 187 K HN 0.506 nan 8.250 nan 0.000 0.463 188 R N 0.496 120.994 120.500 -0.002 0.000 2.393 188 R HA 0.169 4.509 4.340 -0.000 0.000 0.244 188 R C 0.739 177.030 176.300 -0.015 0.000 0.920 188 R CA 0.106 56.193 56.100 -0.021 0.000 1.076 188 R CB 0.150 30.417 30.300 -0.055 0.000 1.119 188 R HN -0.021 nan 8.270 nan 0.000 0.524 189 E N 1.890 122.107 120.200 0.028 0.000 2.110 189 E HA -0.147 4.202 4.350 -0.000 0.000 0.193 189 E C 1.844 178.445 176.600 0.001 0.000 0.988 189 E CA 1.098 57.522 56.400 0.039 0.000 0.804 189 E CB -0.091 29.669 29.700 0.100 0.000 0.745 189 E HN 0.306 nan 8.360 nan 0.000 0.458 190 R N 0.702 121.196 120.500 -0.009 0.000 2.091 190 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 190 R C 1.146 177.343 176.300 -0.172 0.000 1.136 190 R CA 1.742 57.669 56.100 -0.288 0.000 0.959 190 R CB -0.026 30.168 30.300 -0.177 0.000 0.856 190 R HN 0.166 nan 8.270 nan 0.000 0.437 191 D N -0.327 120.017 120.400 -0.092 0.000 2.183 191 D HA -0.100 4.540 4.640 -0.000 0.000 0.203 191 D C 1.928 178.190 176.300 -0.064 0.000 0.969 191 D CA 0.980 54.935 54.000 -0.075 0.000 0.842 191 D CB 0.062 40.829 40.800 -0.054 0.000 0.957 191 D HN 0.132 nan 8.370 nan 0.000 0.484 192 V N 1.076 120.956 119.914 -0.055 0.000 2.307 192 V HA -0.187 3.932 4.120 -0.000 0.000 0.245 192 V C 2.270 178.346 176.094 -0.029 0.000 1.045 192 V CA 1.319 63.609 62.300 -0.017 0.000 1.024 192 V CB -0.676 31.136 31.823 -0.018 0.000 0.651 192 V HN 0.395 nan 8.190 nan 0.000 0.449 193 W N 1.443 122.488 121.300 -0.425 0.000 2.335 193 W HA -0.216 4.444 4.660 -0.000 0.000 0.311 193 W C 2.211 178.594 176.519 -0.227 0.000 1.213 193 W CA 2.148 59.183 57.345 -0.518 0.000 1.274 193 W CB 0.036 29.096 29.460 -0.668 0.000 1.148 193 W HN 0.370 nan 8.180 nan 0.000 0.498 194 E N -0.493 119.542 120.200 -0.275 0.000 2.158 194 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 194 E C 1.543 178.025 176.600 -0.196 0.000 0.982 194 E CA 0.902 57.105 56.400 -0.327 0.000 0.823 194 E CB -0.202 29.369 29.700 -0.214 0.000 0.766 194 E HN 0.351 nan 8.360 nan 0.000 0.468 195 N N 0.479 119.115 118.700 -0.107 0.000 2.210 195 N HA -0.030 4.710 4.740 -0.000 0.000 0.203 195 N C -0.167 175.335 175.510 -0.013 0.000 1.175 195 N CA 0.084 53.097 53.050 -0.061 0.000 0.894 195 N CB 0.729 39.185 38.487 -0.053 0.000 1.041 195 N HN 0.036 nan 8.380 nan 0.000 0.506 196 D N 3.317 123.744 120.400 0.046 0.000 2.325 196 D HA 0.083 4.723 4.640 -0.000 0.000 0.251 196 D C -1.345 175.013 176.300 0.095 0.000 1.196 196 D CA -1.752 52.303 54.000 0.091 0.000 0.866 196 D CB 1.953 42.871 40.800 0.196 0.000 1.101 196 D HN 0.016 nan 8.370 nan 0.000 0.476 197 P HA -0.187 nan 4.420 nan 0.000 0.218 197 P C 0.897 178.215 177.300 0.029 0.000 1.146 197 P CA 0.885 63.997 63.100 0.020 0.000 0.820 197 P CB 0.182 31.882 31.700 -0.000 0.000 0.778 198 A N -2.186 120.634 122.820 0.001 0.000 2.168 198 A HA -0.051 4.269 4.320 -0.000 0.000 0.215 198 A C 1.719 179.277 177.584 -0.045 0.000 1.152 198 A CA 0.572 52.568 52.037 -0.069 0.000 0.716 198 A CB -1.358 17.505 19.000 -0.229 0.000 0.794 198 A HN 0.251 nan 8.150 nan 0.000 0.465 199 W N -1.234 120.162 121.300 0.159 0.000 3.058 199 W HA 0.131 4.791 4.660 -0.000 0.000 0.306 199 W C 1.882 178.420 176.519 0.031 0.000 1.188 199 W CA -0.030 57.449 57.345 0.222 0.000 1.651 199 W CB 0.484 30.059 29.460 0.193 0.000 1.051 199 W HN 0.173 nan 8.180 nan 0.000 0.592 200 Q N 0.037 119.924 119.800 0.144 0.000 2.224 200 Q HA -0.030 4.310 4.340 -0.000 0.000 0.203 200 Q C 2.257 178.269 176.000 0.019 0.000 0.970 200 Q CA 1.560 57.365 55.803 0.003 0.000 0.865 200 Q CB -1.143 27.580 28.738 -0.026 0.000 0.922 200 Q HN 0.414 nan 8.270 nan 0.000 0.445 201 G N -0.290 108.533 108.800 0.039 0.000 2.433 201 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 201 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 201 G C 1.272 176.163 174.900 -0.016 0.000 1.186 201 G CA 0.378 45.454 45.100 -0.041 0.000 0.779 201 G HN 0.320 nan 8.290 nan 0.000 0.543 202 F N 0.315 120.356 119.950 0.151 0.000 2.206 202 F HA 0.119 4.646 4.527 -0.000 0.000 0.298 202 F C 2.829 178.747 175.800 0.196 0.000 1.090 202 F CA 1.061 59.196 58.000 0.225 0.000 1.323 202 F CB 0.049 39.284 39.000 0.391 0.000 1.028 202 F HN -0.002 nan 8.300 nan 0.000 0.492 203 R N 0.628 121.236 120.500 0.179 0.000 2.092 203 R HA -0.178 4.162 4.340 -0.000 0.000 0.231 203 R C 2.148 178.431 176.300 -0.028 0.000 1.119 203 R CA 1.592 57.580 56.100 -0.187 0.000 0.970 203 R CB -0.261 29.565 30.300 -0.790 0.000 0.864 203 R HN 0.325 nan 8.270 nan 0.000 0.440 204 E N 0.242 120.442 120.200 -0.001 0.000 2.047 204 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 204 E C 1.984 178.645 176.600 0.101 0.000 0.987 204 E CA 1.073 57.485 56.400 0.020 0.000 0.799 204 E CB -0.071 29.630 29.700 0.001 0.000 0.752 204 E HN 0.222 nan 8.360 nan 0.000 0.449 205 L N 1.748 123.059 121.223 0.147 0.000 1.971 205 L HA -0.219 4.121 4.340 -0.000 0.000 0.215 205 L C 2.342 179.336 176.870 0.207 0.000 1.072 205 L CA 2.209 57.183 54.840 0.222 0.000 0.758 205 L CB -0.742 41.449 42.059 0.220 0.000 0.889 205 L HN 0.423 nan 8.230 nan 0.000 0.433 206 I N -3.403 117.292 120.570 0.208 0.000 2.315 206 I HA -0.159 4.010 4.170 -0.000 0.000 0.248 206 I C 2.205 178.374 176.117 0.087 0.000 1.117 206 I CA 1.394 62.778 61.300 0.139 0.000 1.404 206 I CB -0.828 37.303 38.000 0.218 0.000 1.071 206 I HN 0.328 nan 8.210 nan 0.000 0.419 207 E N 1.724 121.991 120.200 0.111 0.000 2.051 207 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 207 E C 2.180 178.795 176.600 0.025 0.000 0.991 207 E CA 1.464 57.902 56.400 0.062 0.000 0.799 207 E CB -0.005 29.722 29.700 0.046 0.000 0.748 207 E HN 0.536 nan 8.360 nan 0.000 0.449 208 K N 0.106 120.558 120.400 0.087 0.000 2.057 208 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 208 K C 2.114 178.803 176.600 0.149 0.000 1.050 208 K CA 0.965 57.340 56.287 0.147 0.000 0.935 208 K CB -0.064 32.587 32.500 0.252 0.000 0.715 208 K HN 0.030 nan 8.250 nan 0.000 0.439 209 A N 1.258 124.076 122.820 -0.002 0.000 2.015 209 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 209 A C 1.949 179.297 177.584 -0.393 0.000 1.163 209 A CA 1.041 52.785 52.037 -0.489 0.000 0.646 209 A CB -0.510 18.110 19.000 -0.633 0.000 0.806 209 A HN 0.179 nan 8.150 nan 0.000 0.448 210 L N -0.265 120.799 121.223 -0.264 0.000 2.456 210 L HA -0.029 4.311 4.340 -0.000 0.000 0.224 210 L C 1.679 178.172 176.870 -0.628 0.000 1.148 210 L CA 0.869 55.526 54.840 -0.305 0.000 0.825 210 L CB -0.266 41.709 42.059 -0.139 0.000 0.937 210 L HN 0.687 nan 8.230 nan 0.000 0.450 211 I N -3.960 116.173 120.570 -0.728 0.000 3.927 211 I HA 0.336 4.506 4.170 -0.000 0.000 0.332 211 I C 0.732 175.923 176.117 -1.543 0.000 1.485 211 I CA -0.438 60.035 61.300 -1.378 0.000 1.131 211 I CB 0.147 37.763 38.000 -0.640 0.000 1.092 211 I HN -0.072 nan 8.210 nan 0.000 0.410 212 A N 0.816 123.053 122.820 -0.972 0.000 2.807 212 A HA 0.318 4.638 4.320 -0.000 0.000 0.307 212 A C 0.253 177.493 177.584 -0.574 0.000 1.532 212 A CA -0.596 51.072 52.037 -0.614 0.000 1.215 212 A CB -0.722 18.050 19.000 -0.380 0.000 1.127 212 A HN 0.678 nan 8.150 nan 0.000 0.543 213 W N 0.930 121.988 121.300 -0.402 0.000 2.465 213 W HA -0.054 4.606 4.660 -0.000 0.000 0.268 213 W C 0.921 177.268 176.519 -0.287 0.000 1.242 213 W CA -0.151 56.843 57.345 -0.586 0.000 1.248 213 W CB 0.124 28.533 29.460 -1.751 0.000 1.118 213 W HN 0.585 nan 8.180 nan 0.000 0.587 214 D N 1.797 122.209 120.400 0.020 0.000 2.458 214 D HA -0.125 4.515 4.640 -0.000 0.000 0.243 214 D C 1.328 177.659 176.300 0.052 0.000 1.146 214 D CA 0.150 54.232 54.000 0.138 0.000 0.877 214 D CB 0.525 41.335 40.800 0.016 0.000 1.176 214 D HN 0.277 nan 8.370 nan 0.000 0.461 215 W N 4.457 125.756 121.300 -0.001 0.000 2.338 215 W HA -0.103 4.557 4.660 -0.000 0.000 0.304 215 W C 1.157 177.611 176.519 -0.108 0.000 1.212 215 W CA 0.994 58.282 57.345 -0.095 0.000 1.264 215 W CB -1.038 28.318 29.460 -0.174 0.000 1.142 215 W HN 0.455 nan 8.180 nan 0.000 0.512 216 G N 1.206 109.332 108.800 -1.124 0.000 2.402 216 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.216 216 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.216 216 G C 1.535 175.853 174.900 -0.971 0.000 1.162 216 G CA 1.236 45.633 45.100 -1.172 0.000 0.777 216 G HN 0.515 nan 8.290 nan 0.000 0.539 217 E N 0.439 119.810 120.200 -1.382 0.000 2.106 217 E HA 0.040 4.390 4.350 -0.000 0.000 0.192 217 E C 2.709 178.872 176.600 -0.730 0.000 0.984 217 E CA 0.943 56.427 56.400 -1.527 0.000 0.806 217 E CB -0.243 28.637 29.700 -1.368 0.000 0.750 217 E HN 0.317 nan 8.360 nan 0.000 0.458 218 A N 0.871 123.436 122.820 -0.426 0.000 1.883 218 A HA -0.202 4.117 4.320 -0.000 0.000 0.217 218 A C 2.037 179.524 177.584 -0.161 0.000 1.186 218 A CA 1.487 53.394 52.037 -0.217 0.000 0.624 218 A CB -1.046 17.991 19.000 0.061 0.000 0.822 218 A HN 0.545 nan 8.150 nan 0.000 0.444 219 F N 1.710 121.530 119.950 -0.217 0.000 2.091 219 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 219 F C 2.400 178.083 175.800 -0.195 0.000 1.103 219 F CA 2.381 60.297 58.000 -0.140 0.000 1.228 219 F CB -0.842 38.092 39.000 -0.110 0.000 0.984 219 F HN 0.234 nan 8.300 nan 0.000 0.477 220 T N 0.707 115.044 114.554 -0.362 0.000 2.698 220 T HA -0.067 4.283 4.350 -0.000 0.000 0.260 220 T C 2.284 176.723 174.700 -0.436 0.000 1.044 220 T CA 1.471 63.346 62.100 -0.376 0.000 1.149 220 T CB -1.094 67.740 68.868 -0.058 0.000 0.864 220 T HN 0.340 nan 8.240 nan 0.000 0.419 221 A N 0.742 123.196 122.820 -0.610 0.000 1.917 221 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 221 A C 2.220 179.454 177.584 -0.582 0.000 1.182 221 A CA 1.562 53.044 52.037 -0.926 0.000 0.633 221 A CB -0.696 17.415 19.000 -1.482 0.000 0.819 221 A HN 0.431 nan 8.150 nan 0.000 0.448 222 I N -1.024 119.291 120.570 -0.424 0.000 2.512 222 I HA -0.016 4.154 4.170 -0.000 0.000 0.247 222 I C 1.973 177.963 176.117 -0.211 0.000 1.094 222 I CA 1.110 62.257 61.300 -0.256 0.000 1.427 222 I CB -0.229 37.679 38.000 -0.155 0.000 1.149 222 I HN 0.194 nan 8.210 nan 0.000 0.438 223 N N -0.195 118.307 118.700 -0.330 0.000 2.290 223 N HA 0.084 4.824 4.740 -0.000 0.000 0.179 223 N C 1.718 176.981 175.510 -0.412 0.000 1.016 223 N CA 1.003 53.815 53.050 -0.396 0.000 0.871 223 N CB -0.002 38.092 38.487 -0.655 0.000 0.987 223 N HN 0.177 nan 8.380 nan 0.000 0.431 224 L N -0.898 120.031 121.223 -0.490 0.000 2.249 224 L HA 0.116 4.456 4.340 -0.000 0.000 0.207 224 L C 1.436 178.220 176.870 -0.144 0.000 1.090 224 L CA 0.467 55.117 54.840 -0.317 0.000 0.802 224 L CB 0.119 41.986 42.059 -0.319 0.000 0.947 224 L HN 0.000 nan 8.230 nan 0.000 0.453 225 V N -1.690 118.143 119.914 -0.134 0.000 2.721 225 V HA -0.055 4.065 4.120 -0.000 0.000 0.236 225 V C 2.323 178.429 176.094 0.019 0.000 1.116 225 V CA 1.323 63.607 62.300 -0.027 0.000 1.148 225 V CB 0.189 32.024 31.823 0.020 0.000 0.886 225 V HN 0.229 nan 8.190 nan 0.000 0.490 226 T N 0.267 114.811 114.554 -0.017 0.000 2.674 226 T HA -0.209 4.141 4.350 -0.000 0.000 0.265 226 T C 1.917 176.703 174.700 0.143 0.000 1.039 226 T CA 1.795 63.943 62.100 0.081 0.000 1.150 226 T CB -0.214 68.665 68.868 0.018 0.000 0.864 226 T HN 0.316 nan 8.240 nan 0.000 0.427 227 K N 0.613 121.065 120.400 0.086 0.000 2.032 227 K HA -0.091 4.229 4.320 -0.000 0.000 0.209 227 K C -0.602 176.106 176.600 0.181 0.000 1.048 227 K CA 1.522 57.904 56.287 0.158 0.000 0.927 227 K CB -0.928 31.665 32.500 0.156 0.000 0.712 227 K HN 0.272 nan 8.250 nan 0.000 0.441 228 P HA -0.170 nan 4.420 nan 0.000 0.216 228 P C 0.901 178.306 177.300 0.175 0.000 1.150 228 P CA 1.580 64.760 63.100 0.134 0.000 0.837 228 P CB 0.049 31.802 31.700 0.089 0.000 0.786 229 A N -0.598 122.348 122.820 0.210 0.000 1.858 229 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 229 A C 2.328 180.177 177.584 0.442 0.000 1.190 229 A CA 1.980 54.197 52.037 0.299 0.000 0.617 229 A CB -1.722 17.460 19.000 0.305 0.000 0.827 229 A HN 0.012 nan 8.150 nan 0.000 0.443 230 V N 0.162 120.308 119.914 0.387 0.000 2.343 230 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 230 V C 2.427 178.584 176.094 0.105 0.000 1.051 230 V CA 2.436 64.774 62.300 0.063 0.000 1.036 230 V CB -0.973 30.875 31.823 0.042 0.000 0.654 230 V HN 0.660 nan 8.190 nan 0.000 0.451 231 E N -0.409 119.894 120.200 0.173 0.000 2.077 231 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 231 E C 2.337 179.003 176.600 0.111 0.000 0.989 231 E CA 1.216 57.694 56.400 0.129 0.000 0.800 231 E CB -0.116 29.678 29.700 0.156 0.000 0.746 231 E HN 0.534 nan 8.360 nan 0.000 0.452 232 E N 0.436 120.721 120.200 0.141 0.000 2.072 232 E HA -0.095 4.255 4.350 -0.000 0.000 0.190 232 E C 1.976 178.664 176.600 0.146 0.000 0.982 232 E CA 0.965 57.443 56.400 0.131 0.000 0.803 232 E CB -0.272 29.509 29.700 0.134 0.000 0.755 232 E HN 0.240 nan 8.360 nan 0.000 0.453 233 A N 0.954 123.882 122.820 0.180 0.000 1.832 233 A HA -0.128 4.191 4.320 -0.000 0.000 0.214 233 A C 2.224 179.864 177.584 0.093 0.000 1.200 233 A CA 1.254 53.399 52.037 0.179 0.000 0.610 233 A CB -0.680 18.486 19.000 0.276 0.000 0.842 233 A HN 0.171 nan 8.150 nan 0.000 0.444 234 L N -0.596 120.600 121.223 -0.045 0.000 2.179 234 L HA 0.052 4.392 4.340 -0.000 0.000 0.208 234 L C 2.296 179.270 176.870 0.173 0.000 1.096 234 L CA 1.011 55.879 54.840 0.047 0.000 0.779 234 L CB -0.311 41.746 42.059 -0.003 0.000 0.922 234 L HN 0.347 nan 8.230 nan 0.000 0.443 235 L N -2.216 119.075 121.223 0.113 0.000 2.185 235 L HA -0.004 4.336 4.340 -0.000 0.000 0.198 235 L C 2.417 179.338 176.870 0.085 0.000 1.079 235 L CA 0.321 55.206 54.840 0.076 0.000 0.780 235 L CB -0.503 41.532 42.059 -0.039 0.000 0.955 235 L HN 0.149 nan 8.230 nan 0.000 0.462 236 Q N 0.305 120.153 119.800 0.080 0.000 1.942 236 Q HA -0.203 4.137 4.340 -0.000 0.000 0.203 236 Q C 2.263 178.319 176.000 0.093 0.000 0.987 236 Q CA 1.884 57.734 55.803 0.077 0.000 0.844 236 Q CB -0.209 28.575 28.738 0.077 0.000 0.911 236 Q HN 0.236 nan 8.270 nan 0.000 0.423 237 Q N -0.215 119.656 119.800 0.117 0.000 2.020 237 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 237 Q C 2.155 178.240 176.000 0.142 0.000 0.982 237 Q CA 1.261 57.137 55.803 0.121 0.000 0.838 237 Q CB -0.731 28.094 28.738 0.144 0.000 0.899 237 Q HN 0.387 nan 8.270 nan 0.000 0.423 238 L N 0.531 121.880 121.223 0.209 0.000 2.141 238 L HA -0.013 4.327 4.340 -0.000 0.000 0.209 238 L C 2.024 179.030 176.870 0.227 0.000 1.094 238 L CA 1.969 56.962 54.840 0.256 0.000 0.763 238 L CB -0.819 41.460 42.059 0.365 0.000 0.908 238 L HN 0.233 nan 8.230 nan 0.000 0.437 239 G N -1.686 107.214 108.800 0.166 0.000 2.402 239 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.216 239 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.216 239 G C 1.548 176.484 174.900 0.061 0.000 1.162 239 G CA 0.821 45.989 45.100 0.113 0.000 0.777 239 G HN 0.474 nan 8.290 nan 0.000 0.539 240 S N 0.289 116.020 115.700 0.052 0.000 2.387 240 S HA -0.055 4.415 4.470 -0.000 0.000 0.226 240 S C 2.120 176.711 174.600 -0.014 0.000 1.026 240 S CA 0.939 59.147 58.200 0.014 0.000 0.972 240 S CB -0.206 63.005 63.200 0.019 0.000 0.814 240 S HN 0.254 nan 8.310 nan 0.000 0.477 241 L N 2.246 123.482 121.223 0.022 0.000 2.027 241 L HA 0.056 4.395 4.340 -0.000 0.000 0.206 241 L C 2.384 179.145 176.870 -0.180 0.000 1.074 241 L CA 1.830 56.668 54.840 -0.003 0.000 0.745 241 L CB -1.150 40.981 42.059 0.120 0.000 0.898 241 L HN 0.227 nan 8.230 nan 0.000 0.433 242 A N -0.892 121.859 122.820 -0.116 0.000 1.892 242 A HA -0.341 3.979 4.320 -0.000 0.000 0.218 242 A C 2.345 179.656 177.584 -0.455 0.000 1.188 242 A CA 2.183 53.956 52.037 -0.440 0.000 0.631 242 A CB -0.888 18.141 19.000 0.048 0.000 0.822 242 A HN 0.683 nan 8.150 nan 0.000 0.447 243 Q N 0.049 119.725 119.800 -0.208 0.000 2.030 243 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 243 Q C 2.295 178.178 176.000 -0.195 0.000 0.986 243 Q CA 2.541 58.249 55.803 -0.158 0.000 0.843 243 Q CB -0.240 28.451 28.738 -0.077 0.000 0.904 243 Q HN 0.800 nan 8.270 nan 0.000 0.420 244 S N -0.300 115.289 115.700 -0.184 0.000 2.469 244 S HA -0.085 4.385 4.470 -0.000 0.000 0.238 244 S C 1.259 175.721 174.600 -0.231 0.000 0.998 244 S CA 0.870 58.973 58.200 -0.161 0.000 0.957 244 S CB 0.004 63.138 63.200 -0.111 0.000 0.764 244 S HN 0.326 nan 8.310 nan 0.000 0.514 245 E N 0.673 120.625 120.200 -0.414 0.000 2.479 245 E HA 0.252 4.602 4.350 -0.000 0.000 0.193 245 E C 1.390 177.679 176.600 -0.518 0.000 1.049 245 E CA 0.559 56.639 56.400 -0.533 0.000 0.870 245 E CB 0.162 29.248 29.700 -1.023 0.000 0.944 245 E HN 0.708 nan 8.360 nan 0.000 0.492 246 G N 1.725 110.286 108.800 -0.399 0.000 2.179 246 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.220 246 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.220 246 G C 0.015 174.751 174.900 -0.273 0.000 0.990 246 G CA 0.054 44.984 45.100 -0.283 0.000 0.646 246 G HN 0.227 nan 8.290 nan 0.000 0.517 247 D N 1.693 121.870 120.400 -0.371 0.000 2.468 247 D HA 0.454 5.094 4.640 -0.000 0.000 0.218 247 D C 1.973 178.310 176.300 0.062 0.000 1.155 247 D CA 0.542 54.490 54.000 -0.088 0.000 0.924 247 D CB 0.491 41.206 40.800 -0.142 0.000 1.029 247 D HN 0.299 nan 8.370 nan 0.000 0.515 248 T N 0.862 115.550 114.554 0.223 0.000 2.942 248 T HA -0.117 4.233 4.350 -0.000 0.000 0.265 248 T C 2.147 176.850 174.700 0.004 0.000 1.062 248 T CA 0.200 62.350 62.100 0.083 0.000 1.139 248 T CB -0.111 68.808 68.868 0.084 0.000 0.883 248 T HN 0.363 nan 8.240 nan 0.000 0.468 249 L N 0.269 121.421 121.223 -0.119 0.000 1.970 249 L HA -0.028 4.312 4.340 -0.000 0.000 0.212 249 L C 2.492 179.324 176.870 -0.063 0.000 1.071 249 L CA 1.623 56.325 54.840 -0.230 0.000 0.751 249 L CB -0.475 41.259 42.059 -0.540 0.000 0.889 249 L HN 0.262 nan 8.230 nan 0.000 0.432 250 L N 0.200 121.411 121.223 -0.021 0.000 2.141 250 L HA -0.031 4.309 4.340 -0.000 0.000 0.209 250 L C 2.263 179.149 176.870 0.027 0.000 1.094 250 L CA 2.007 56.841 54.840 -0.011 0.000 0.763 250 L CB -1.265 40.775 42.059 -0.030 0.000 0.908 250 L HN 0.276 nan 8.230 nan 0.000 0.437 251 G N -0.434 108.378 108.800 0.019 0.000 2.422 251 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 251 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 251 G C 1.575 176.488 174.900 0.020 0.000 1.146 251 G CA 1.110 46.220 45.100 0.016 0.000 0.769 251 G HN 0.441 nan 8.290 nan 0.000 0.547 252 L N -0.509 120.721 121.223 0.012 0.000 2.095 252 L HA 0.106 4.446 4.340 -0.000 0.000 0.204 252 L C 2.630 179.513 176.870 0.022 0.000 1.080 252 L CA 0.277 55.135 54.840 0.030 0.000 0.759 252 L CB -0.414 41.655 42.059 0.016 0.000 0.914 252 L HN 0.235 nan 8.230 nan 0.000 0.439 253 L N 0.646 121.862 121.223 -0.010 0.000 1.989 253 L HA -0.199 4.141 4.340 -0.000 0.000 0.211 253 L C 2.646 179.509 176.870 -0.013 0.000 1.071 253 L CA 2.203 57.025 54.840 -0.032 0.000 0.749 253 L CB -0.855 41.233 42.059 0.050 0.000 0.890 253 L HN 0.155 nan 8.230 nan 0.000 0.431 254 A N -1.031 121.805 122.820 0.028 0.000 1.892 254 A HA -0.337 3.983 4.320 -0.000 0.000 0.218 254 A C 2.363 179.927 177.584 -0.033 0.000 1.188 254 A CA 2.132 54.178 52.037 0.015 0.000 0.631 254 A CB -0.897 18.144 19.000 0.068 0.000 0.822 254 A HN 0.711 nan 8.150 nan 0.000 0.447 255 Q N -0.810 118.991 119.800 0.002 0.000 2.096 255 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 255 Q C 2.267 178.268 176.000 0.002 0.000 0.982 255 Q CA 1.569 57.374 55.803 0.004 0.000 0.850 255 Q CB -0.345 28.408 28.738 0.025 0.000 0.901 255 Q HN 0.647 nan 8.270 nan 0.000 0.422 256 A N 0.720 123.558 122.820 0.029 0.000 1.883 256 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 256 A C 1.907 179.507 177.584 0.026 0.000 1.186 256 A CA 1.825 53.897 52.037 0.058 0.000 0.624 256 A CB -0.647 18.413 19.000 0.100 0.000 0.822 256 A HN 0.542 nan 8.150 nan 0.000 0.444 257 Q N -0.925 118.837 119.800 -0.063 0.000 2.226 257 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 257 Q C 1.999 177.908 176.000 -0.151 0.000 0.975 257 Q CA 1.559 57.250 55.803 -0.187 0.000 0.866 257 Q CB -0.175 28.096 28.738 -0.779 0.000 0.915 257 Q HN 0.643 nan 8.270 nan 0.000 0.440 258 K N 1.167 121.489 120.400 -0.130 0.000 2.283 258 K HA -0.097 4.223 4.320 -0.000 0.000 0.202 258 K C 1.755 178.365 176.600 0.017 0.000 1.048 258 K CA 0.838 57.092 56.287 -0.055 0.000 0.948 258 K CB 0.159 32.637 32.500 -0.036 0.000 0.742 258 K HN 0.059 nan 8.250 nan 0.000 0.458 259 R N 0.347 120.862 120.500 0.025 0.000 2.081 259 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 259 R C 1.592 177.910 176.300 0.030 0.000 1.131 259 R CA 1.604 57.718 56.100 0.024 0.000 0.960 259 R CB -0.244 30.064 30.300 0.013 0.000 0.856 259 R HN 0.312 nan 8.270 nan 0.000 0.436 260 D N 0.694 121.152 120.400 0.096 0.000 2.084 260 D HA -0.131 4.509 4.640 -0.000 0.000 0.194 260 D C 1.897 178.007 176.300 -0.317 0.000 0.990 260 D CA 1.544 55.554 54.000 0.017 0.000 0.826 260 D CB -0.367 40.642 40.800 0.348 0.000 0.971 260 D HN 0.210 nan 8.370 nan 0.000 0.453 261 A N 1.740 124.596 122.820 0.061 0.000 1.892 261 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 261 A C 2.045 179.629 177.584 -0.001 0.000 1.188 261 A CA 1.621 53.719 52.037 0.101 0.000 0.631 261 A CB -0.467 18.692 19.000 0.265 0.000 0.822 261 A HN 0.089 nan 8.150 nan 0.000 0.447 262 E N -0.598 119.612 120.200 0.016 0.000 2.118 262 E HA -0.232 4.117 4.350 -0.000 0.000 0.195 262 E C 2.117 178.744 176.600 0.045 0.000 0.992 262 E CA 1.479 57.902 56.400 0.039 0.000 0.804 262 E CB -0.365 29.358 29.700 0.038 0.000 0.741 262 E HN 0.753 nan 8.360 nan 0.000 0.458 263 R N 0.349 120.852 120.500 0.005 0.000 2.075 263 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 263 R C 2.110 178.579 176.300 0.283 0.000 1.126 263 R CA 1.584 57.749 56.100 0.108 0.000 0.963 263 R CB -0.266 30.088 30.300 0.091 0.000 0.858 263 R HN 0.357 nan 8.270 nan 0.000 0.435 264 H N -0.730 118.495 119.070 0.258 0.000 2.387 264 H HA -0.008 4.548 4.556 -0.000 0.000 0.299 264 H C 2.175 177.419 175.328 -0.140 0.000 1.090 264 H CA 1.308 57.468 56.048 0.187 0.000 1.332 264 H CB 0.066 29.914 29.762 0.143 0.000 1.386 264 H HN 0.196 nan 8.280 nan 0.000 0.516 265 R N 0.641 121.188 120.500 0.078 0.000 2.115 265 R HA -0.043 4.297 4.340 -0.000 0.000 0.230 265 R C 2.379 178.696 176.300 0.030 0.000 1.111 265 R CA 0.769 56.868 56.100 -0.002 0.000 0.976 265 R CB -0.019 30.305 30.300 0.039 0.000 0.870 265 R HN 0.323 nan 8.270 nan 0.000 0.445 266 R N 0.311 120.881 120.500 0.118 0.000 2.073 266 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 266 R C 2.273 178.741 176.300 0.281 0.000 1.134 266 R CA 1.823 58.027 56.100 0.175 0.000 0.952 266 R CB -0.345 30.066 30.300 0.184 0.000 0.850 266 R HN 0.518 nan 8.270 nan 0.000 0.433 267 W N 0.294 121.747 121.300 0.255 0.000 2.436 267 W HA 0.061 4.721 4.660 -0.000 0.000 0.284 267 W C 1.300 178.059 176.519 0.400 0.000 1.225 267 W CA 0.369 57.925 57.345 0.352 0.000 1.271 267 W CB -0.665 29.022 29.460 0.378 0.000 1.114 267 W HN -0.087 nan 8.180 nan 0.000 0.559 268 S N 1.255 116.765 115.700 -0.316 0.000 2.356 268 S HA -0.256 4.214 4.470 -0.000 0.000 0.223 268 S C 2.086 176.822 174.600 0.226 0.000 1.032 268 S CA 2.128 60.215 58.200 -0.187 0.000 1.005 268 S CB -0.721 62.224 63.200 -0.425 0.000 0.867 268 S HN 0.420 nan 8.310 nan 0.000 0.449 269 S N 1.359 117.140 115.700 0.135 0.000 2.382 269 S HA -0.070 4.400 4.470 -0.000 0.000 0.228 269 S C 2.012 176.756 174.600 0.240 0.000 1.027 269 S CA 1.225 59.521 58.200 0.161 0.000 0.991 269 S CB -0.436 62.826 63.200 0.103 0.000 0.823 269 S HN 0.513 nan 8.310 nan 0.000 0.469 270 A N 1.244 124.258 122.820 0.323 0.000 1.898 270 A HA 0.036 4.356 4.320 -0.000 0.000 0.216 270 A C 2.138 180.017 177.584 0.492 0.000 1.181 270 A CA 1.566 53.839 52.037 0.393 0.000 0.620 270 A CB -0.874 18.398 19.000 0.455 0.000 0.819 270 A HN 0.571 nan 8.150 nan 0.000 0.442 271 L N -0.165 121.360 121.223 0.503 0.000 2.083 271 L HA -0.100 4.239 4.340 -0.000 0.000 0.209 271 L C 2.356 179.382 176.870 0.261 0.000 1.083 271 L CA 1.770 56.756 54.840 0.244 0.000 0.752 271 L CB -0.439 41.481 42.059 -0.232 0.000 0.899 271 L HN 0.147 nan 8.230 nan 0.000 0.433 272 V N -0.233 119.856 119.914 0.292 0.000 2.358 272 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 272 V C 2.626 178.862 176.094 0.236 0.000 1.047 272 V CA 1.860 64.328 62.300 0.281 0.000 1.035 272 V CB -0.581 31.401 31.823 0.264 0.000 0.658 272 V HN 0.540 nan 8.190 nan 0.000 0.452 273 K N 0.598 121.133 120.400 0.225 0.000 2.020 273 K HA -0.269 4.051 4.320 -0.000 0.000 0.212 273 K C 2.200 178.923 176.600 0.205 0.000 1.050 273 K CA 2.566 58.966 56.287 0.189 0.000 0.929 273 K CB -0.517 32.094 32.500 0.184 0.000 0.714 273 K HN 0.406 nan 8.250 nan 0.000 0.443 274 M N -0.349 119.407 119.600 0.259 0.000 2.159 274 M HA -0.117 4.363 4.480 -0.000 0.000 0.263 274 M C 1.990 178.462 176.300 0.288 0.000 1.063 274 M CA 1.954 57.412 55.300 0.263 0.000 1.110 274 M CB -0.197 32.583 32.600 0.300 0.000 1.374 274 M HN 0.302 nan 8.290 nan 0.000 0.411 275 A N 0.673 123.684 122.820 0.319 0.000 1.933 275 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 275 A C 1.920 179.632 177.584 0.214 0.000 1.175 275 A CA 1.339 53.579 52.037 0.338 0.000 0.628 275 A CB -1.044 18.178 19.000 0.370 0.000 0.814 275 A HN 0.620 nan 8.150 nan 0.000 0.444 276 L N -0.334 120.992 121.223 0.172 0.000 2.633 276 L HA -0.122 4.218 4.340 -0.000 0.000 0.235 276 L C 2.045 178.962 176.870 0.078 0.000 1.163 276 L CA 0.671 55.577 54.840 0.110 0.000 0.859 276 L CB -0.588 41.531 42.059 0.099 0.000 0.973 276 L HN 0.530 nan 8.230 nan 0.000 0.451 277 E N 0.236 120.489 120.200 0.089 0.000 2.107 277 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 277 E C 0.860 177.444 176.600 -0.026 0.000 0.982 277 E CA 0.463 56.888 56.400 0.043 0.000 0.809 277 E CB 0.140 29.883 29.700 0.071 0.000 0.756 277 E HN 0.085 nan 8.360 nan 0.000 0.459 278 K N 2.407 122.774 120.400 -0.055 0.000 2.339 278 K HA 0.034 4.354 4.320 -0.000 0.000 0.286 278 K C -0.765 175.813 176.600 -0.037 0.000 1.050 278 K CA 0.102 56.325 56.287 -0.107 0.000 0.956 278 K CB 0.560 32.964 32.500 -0.159 0.000 0.990 278 K HN -0.112 nan 8.250 nan 0.000 0.475 279 E N 2.135 122.310 120.200 -0.041 0.000 2.384 279 E HA 0.202 4.552 4.350 -0.000 0.000 0.266 279 E C 0.710 177.300 176.600 -0.018 0.000 1.012 279 E CA 0.758 57.145 56.400 -0.022 0.000 0.901 279 E CB 0.521 30.207 29.700 -0.023 0.000 0.967 279 E HN 0.880 nan 8.360 nan 0.000 0.435 280 G N 3.359 112.150 108.800 -0.014 0.000 2.213 280 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.236 280 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.236 280 G C 0.949 175.830 174.900 -0.031 0.000 0.991 280 G CA 0.152 45.238 45.100 -0.023 0.000 0.629 280 G HN 0.529 nan 8.290 nan 0.000 0.517 281 N N 0.382 119.080 118.700 -0.005 0.000 2.216 281 N HA -0.007 4.733 4.740 -0.000 0.000 0.183 281 N C 2.133 177.636 175.510 -0.011 0.000 1.017 281 N CA 1.245 54.298 53.050 0.006 0.000 0.861 281 N CB -0.380 38.159 38.487 0.086 0.000 0.986 281 N HN 0.645 nan 8.380 nan 0.000 0.428 282 R N 1.384 121.889 120.500 0.008 0.000 2.103 282 R HA -0.159 4.181 4.340 -0.000 0.000 0.242 282 R C 1.241 177.524 176.300 -0.029 0.000 1.142 282 R CA 1.557 57.663 56.100 0.010 0.000 0.960 282 R CB 0.093 30.404 30.300 0.017 0.000 0.858 282 R HN 0.069 nan 8.270 nan 0.000 0.439 283 E N -0.126 120.043 120.200 -0.053 0.000 2.106 283 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 283 E C 1.961 178.464 176.600 -0.163 0.000 0.984 283 E CA 1.169 57.521 56.400 -0.081 0.000 0.806 283 E CB -0.162 29.496 29.700 -0.071 0.000 0.750 283 E HN 0.125 nan 8.360 nan 0.000 0.458 284 V N 0.717 120.494 119.914 -0.228 0.000 2.295 284 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 284 V C 2.223 177.969 176.094 -0.580 0.000 1.049 284 V CA 1.559 63.566 62.300 -0.489 0.000 1.024 284 V CB -0.468 31.052 31.823 -0.503 0.000 0.648 284 V HN 0.240 nan 8.190 nan 0.000 0.447 285 L N -0.616 120.460 121.223 -0.244 0.000 2.083 285 L HA -0.231 4.108 4.340 -0.000 0.000 0.209 285 L C 2.641 179.537 176.870 0.044 0.000 1.083 285 L CA 1.613 56.453 54.840 0.001 0.000 0.752 285 L CB -0.577 41.543 42.059 0.102 0.000 0.899 285 L HN 0.376 nan 8.230 nan 0.000 0.433 286 Q N -0.354 119.438 119.800 -0.014 0.000 2.224 286 Q HA -0.209 4.131 4.340 -0.000 0.000 0.203 286 Q C 2.131 178.140 176.000 0.015 0.000 0.970 286 Q CA 1.028 56.841 55.803 0.016 0.000 0.865 286 Q CB 0.023 28.761 28.738 -0.001 0.000 0.922 286 Q HN 0.381 nan 8.270 nan 0.000 0.445 287 K N -0.152 120.211 120.400 -0.063 0.000 2.103 287 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 287 K C 1.549 178.205 176.600 0.094 0.000 1.052 287 K CA 0.798 57.051 56.287 -0.056 0.000 0.945 287 K CB 0.165 32.553 32.500 -0.186 0.000 0.722 287 K HN 0.225 nan 8.250 nan 0.000 0.443 288 W N 0.591 121.941 121.300 0.082 0.000 2.409 288 W HA -0.069 4.591 4.660 -0.000 0.000 0.299 288 W C 1.964 178.626 176.519 0.239 0.000 1.203 288 W CA 0.211 57.661 57.345 0.175 0.000 1.298 288 W CB -0.883 28.678 29.460 0.168 0.000 1.127 288 W HN -0.122 nan 8.180 nan 0.000 0.528 289 V N 1.132 121.269 119.914 0.371 0.000 2.287 289 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 289 V C 2.545 178.757 176.094 0.197 0.000 1.053 289 V CA 2.458 64.910 62.300 0.253 0.000 1.027 289 V CB -1.514 30.399 31.823 0.150 0.000 0.646 289 V HN 0.114 nan 8.190 nan 0.000 0.447 290 A N -0.455 122.446 122.820 0.135 0.000 2.019 290 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 290 A C 2.337 179.944 177.584 0.037 0.000 1.164 290 A CA 2.164 54.243 52.037 0.070 0.000 0.644 290 A CB -0.447 18.576 19.000 0.039 0.000 0.805 290 A HN 0.581 nan 8.150 nan 0.000 0.449 291 K N -1.717 118.709 120.400 0.043 0.000 2.076 291 K HA -0.129 4.191 4.320 -0.000 0.000 0.204 291 K C 1.667 178.100 176.600 -0.277 0.000 1.051 291 K CA 1.312 57.515 56.287 -0.140 0.000 0.949 291 K CB -0.228 32.163 32.500 -0.182 0.000 0.726 291 K HN 0.616 nan 8.250 nan 0.000 0.443 292 W N 1.238 122.558 121.300 0.033 0.000 2.630 292 W HA 0.159 4.819 4.660 -0.000 0.000 0.271 292 W C 1.982 178.502 176.519 0.002 0.000 1.244 292 W CA 0.044 57.391 57.345 0.005 0.000 1.353 292 W CB 0.027 29.482 29.460 -0.009 0.000 1.080 292 W HN 0.195 nan 8.180 nan 0.000 0.594 293 E N 0.678 121.001 120.200 0.205 0.000 2.086 293 E HA -0.259 4.091 4.350 -0.000 0.000 0.200 293 E C -0.614 176.028 176.600 0.071 0.000 1.012 293 E CA 1.913 58.387 56.400 0.123 0.000 0.812 293 E CB -1.013 28.741 29.700 0.090 0.000 0.743 293 E HN 0.080 nan 8.360 nan 0.000 0.453 294 P HA -0.177 nan 4.420 nan 0.000 0.216 294 P C 1.228 178.528 177.300 -0.000 0.000 1.153 294 P CA 1.187 64.287 63.100 0.001 0.000 0.858 294 P CB -0.019 31.662 31.700 -0.032 0.000 0.789 295 L N -1.592 119.644 121.223 0.021 0.000 2.217 295 L HA -0.094 4.246 4.340 -0.000 0.000 0.211 295 L C 2.362 179.247 176.870 0.025 0.000 1.107 295 L CA 1.114 55.974 54.840 0.033 0.000 0.783 295 L CB -0.846 41.274 42.059 0.102 0.000 0.919 295 L HN -0.031 nan 8.230 nan 0.000 0.442 296 A N -0.257 122.596 122.820 0.054 0.000 1.897 296 A HA -0.194 4.126 4.320 -0.000 0.000 0.215 296 A C 1.892 179.438 177.584 -0.064 0.000 1.181 296 A CA 1.614 53.657 52.037 0.010 0.000 0.620 296 A CB -0.347 18.696 19.000 0.071 0.000 0.821 296 A HN 0.306 nan 8.150 nan 0.000 0.443 297 D N -0.365 120.018 120.400 -0.028 0.000 2.117 297 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 297 D C 1.837 178.093 176.300 -0.075 0.000 0.987 297 D CA 1.416 55.393 54.000 -0.038 0.000 0.829 297 D CB -0.234 40.558 40.800 -0.013 0.000 0.961 297 D HN 0.530 nan 8.370 nan 0.000 0.460 298 K N 0.407 120.762 120.400 -0.075 0.000 2.280 298 K HA -0.054 4.266 4.320 -0.000 0.000 0.202 298 K C 1.825 178.335 176.600 -0.151 0.000 1.047 298 K CA 0.927 57.164 56.287 -0.084 0.000 0.942 298 K CB 0.122 32.586 32.500 -0.060 0.000 0.739 298 K HN 0.024 nan 8.250 nan 0.000 0.457 299 A N 0.912 123.568 122.820 -0.274 0.000 1.874 299 A HA -0.034 4.286 4.320 -0.000 0.000 0.214 299 A C 1.975 179.172 177.584 -0.646 0.000 1.189 299 A CA 0.884 52.550 52.037 -0.617 0.000 0.615 299 A CB -0.371 18.001 19.000 -1.047 0.000 0.830 299 A HN 0.248 nan 8.150 nan 0.000 0.443 300 I N -0.246 120.069 120.570 -0.425 0.000 2.226 300 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 300 I C 2.512 178.615 176.117 -0.023 0.000 1.100 300 I CA 1.585 62.800 61.300 -0.141 0.000 1.374 300 I CB -0.435 37.544 38.000 -0.036 0.000 1.057 300 I HN 0.439 nan 8.210 nan 0.000 0.413 301 E N 0.967 121.136 120.200 -0.053 0.000 2.017 301 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 301 E C 2.372 178.970 176.600 -0.003 0.000 0.997 301 E CA 1.456 57.845 56.400 -0.019 0.000 0.804 301 E CB -0.246 29.436 29.700 -0.029 0.000 0.757 301 E HN 0.504 nan 8.360 nan 0.000 0.448 302 A N 0.471 123.280 122.820 -0.018 0.000 1.908 302 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 302 A C 2.040 179.654 177.584 0.049 0.000 1.181 302 A CA 1.547 53.588 52.037 0.007 0.000 0.627 302 A CB -0.727 18.273 19.000 -0.001 0.000 0.818 302 A HN 0.408 nan 8.150 nan 0.000 0.445 303 Y N -0.255 120.020 120.300 -0.041 0.000 2.130 303 Y HA -0.196 4.354 4.550 -0.000 0.000 0.287 303 Y C 2.596 178.523 175.900 0.045 0.000 1.124 303 Y CA 1.793 59.899 58.100 0.010 0.000 1.118 303 Y CB -0.549 37.971 38.460 0.100 0.000 0.994 303 Y HN 0.344 nan 8.280 nan 0.000 0.497 304 C N 0.368 119.760 119.300 0.153 0.000 2.448 304 C HA -0.086 4.373 4.460 -0.000 0.000 0.280 304 C C 2.997 177.953 174.990 -0.057 0.000 1.398 304 C CA 1.144 60.178 59.018 0.026 0.000 1.774 304 C CB -1.620 26.186 27.740 0.111 0.000 1.888 304 C HN 0.770 nan 8.230 nan 0.000 0.519 305 S N 1.768 117.452 115.700 -0.027 0.000 2.402 305 S HA -0.041 4.429 4.470 -0.000 0.000 0.229 305 S C 1.843 176.415 174.600 -0.046 0.000 1.021 305 S CA 1.286 59.468 58.200 -0.029 0.000 0.974 305 S CB -0.384 62.809 63.200 -0.012 0.000 0.800 305 S HN 0.599 nan 8.310 nan 0.000 0.484 306 A N 0.987 123.779 122.820 -0.048 0.000 2.167 306 A HA 0.435 4.755 4.320 -0.000 0.000 0.214 306 A C 1.010 178.510 177.584 -0.140 0.000 1.151 306 A CA 0.019 52.064 52.037 0.013 0.000 0.735 306 A CB -0.417 18.706 19.000 0.205 0.000 0.802 306 A HN 0.550 nan 8.150 nan 0.000 0.467 307 L N 0.868 121.873 121.223 -0.363 0.000 2.439 307 L HA 0.286 4.625 4.340 -0.000 0.000 0.261 307 L C -2.045 174.697 176.870 -0.214 0.000 1.153 307 L CA -2.208 52.334 54.840 -0.496 0.000 0.808 307 L CB 0.489 42.241 42.059 -0.512 0.000 1.126 307 L HN 0.071 nan 8.230 nan 0.000 0.460 308 P HA 0.016 nan 4.420 nan 0.000 0.271 308 P C -0.699 176.568 177.300 -0.056 0.000 1.216 308 P CA 0.091 63.150 63.100 -0.069 0.000 0.776 308 P CB 0.677 32.359 31.700 -0.031 0.000 0.881 309 D N 1.443 121.821 120.400 -0.037 0.000 2.945 309 D HA -0.146 4.494 4.640 -0.000 0.000 0.225 309 D C 1.541 177.823 176.300 -0.030 0.000 1.158 309 D CA 1.433 55.417 54.000 -0.026 0.000 0.805 309 D CB -1.657 39.131 40.800 -0.020 0.000 1.098 309 D HN 0.641 nan 8.370 nan 0.000 0.426 310 G N 0.864 109.637 108.800 -0.045 0.000 2.513 310 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.219 310 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.219 310 G C 1.431 176.320 174.900 -0.019 0.000 1.160 310 G CA 1.256 46.329 45.100 -0.045 0.000 0.767 310 G HN 0.329 nan 8.290 nan 0.000 0.571 311 E N 0.716 120.908 120.200 -0.015 0.000 2.118 311 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 311 E C 2.243 178.842 176.600 -0.001 0.000 0.992 311 E CA 1.311 57.707 56.400 -0.007 0.000 0.804 311 E CB -0.545 29.151 29.700 -0.007 0.000 0.741 311 E HN 0.549 nan 8.360 nan 0.000 0.458 312 N N 0.743 119.441 118.700 -0.003 0.000 2.216 312 N HA -0.065 4.675 4.740 -0.000 0.000 0.183 312 N C 1.648 177.163 175.510 0.009 0.000 1.017 312 N CA 1.538 54.589 53.050 0.001 0.000 0.861 312 N CB -0.141 38.344 38.487 -0.003 0.000 0.986 312 N HN 0.119 nan 8.380 nan 0.000 0.428 313 A N 0.628 123.454 122.820 0.010 0.000 1.902 313 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 313 A C 2.269 179.879 177.584 0.043 0.000 1.181 313 A CA 1.084 53.138 52.037 0.028 0.000 0.623 313 A CB -0.784 18.229 19.000 0.022 0.000 0.818 313 A HN 0.393 nan 8.150 nan 0.000 0.443 314 I N -0.525 120.064 120.570 0.032 0.000 2.286 314 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 314 I C 2.270 178.405 176.117 0.031 0.000 1.115 314 I CA 0.985 62.306 61.300 0.036 0.000 1.392 314 I CB -0.226 37.785 38.000 0.019 0.000 1.065 314 I HN 0.160 nan 8.210 nan 0.000 0.418 315 V N 0.474 120.401 119.914 0.022 0.000 2.323 315 V HA -0.215 3.905 4.120 -0.000 0.000 0.244 315 V C 2.331 178.439 176.094 0.024 0.000 1.041 315 V CA 1.685 63.996 62.300 0.019 0.000 1.025 315 V CB -0.530 31.300 31.823 0.011 0.000 0.656 315 V HN 0.384 nan 8.190 nan 0.000 0.451 316 E N 0.222 120.437 120.200 0.024 0.000 2.085 316 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 316 E C 2.303 178.928 176.600 0.043 0.000 0.994 316 E CA 1.406 57.820 56.400 0.025 0.000 0.801 316 E CB -0.281 29.433 29.700 0.024 0.000 0.743 316 E HN 0.594 nan 8.360 nan 0.000 0.453 317 A N 1.609 124.465 122.820 0.059 0.000 1.855 317 A HA -0.208 4.112 4.320 -0.000 0.000 0.215 317 A C 1.970 179.600 177.584 0.078 0.000 1.191 317 A CA 1.425 53.511 52.037 0.082 0.000 0.613 317 A CB -0.315 18.748 19.000 0.106 0.000 0.829 317 A HN 0.033 nan 8.150 nan 0.000 0.442 318 K N -0.317 120.120 120.400 0.061 0.000 2.020 318 K HA -0.184 4.135 4.320 -0.000 0.000 0.212 318 K C 2.514 179.153 176.600 0.065 0.000 1.050 318 K CA 1.689 58.010 56.287 0.056 0.000 0.929 318 K CB -0.317 32.206 32.500 0.039 0.000 0.714 318 K HN 0.481 nan 8.250 nan 0.000 0.443 319 S N 0.401 116.134 115.700 0.055 0.000 2.359 319 S HA -0.193 4.277 4.470 -0.000 0.000 0.224 319 S C 2.067 176.719 174.600 0.086 0.000 1.035 319 S CA 1.458 59.691 58.200 0.055 0.000 1.018 319 S CB -0.237 62.975 63.200 0.021 0.000 0.876 319 S HN 0.388 nan 8.310 nan 0.000 0.448 320 A N 1.314 124.182 122.820 0.080 0.000 1.873 320 A HA -0.049 4.271 4.320 -0.000 0.000 0.215 320 A C 2.500 180.183 177.584 0.165 0.000 1.186 320 A CA 2.323 54.429 52.037 0.115 0.000 0.616 320 A CB -1.351 17.701 19.000 0.087 0.000 0.823 320 A HN 0.858 nan 8.150 nan 0.000 0.442 321 S N -0.088 115.690 115.700 0.129 0.000 2.382 321 S HA -0.190 4.279 4.470 -0.000 0.000 0.228 321 S C 1.976 176.644 174.600 0.113 0.000 1.027 321 S CA 1.327 59.599 58.200 0.120 0.000 0.991 321 S CB -0.444 62.823 63.200 0.112 0.000 0.823 321 S HN 0.596 nan 8.310 nan 0.000 0.469 322 R N -0.637 119.935 120.500 0.120 0.000 2.090 322 R HA 0.046 4.386 4.340 -0.000 0.000 0.228 322 R C 2.200 178.581 176.300 0.135 0.000 1.110 322 R CA 1.243 57.407 56.100 0.108 0.000 0.973 322 R CB -0.540 29.821 30.300 0.101 0.000 0.869 322 R HN 0.507 nan 8.270 nan 0.000 0.440 323 Y N 1.381 121.703 120.300 0.037 0.000 2.256 323 Y HA -0.236 4.314 4.550 -0.000 0.000 0.288 323 Y C 1.944 177.866 175.900 0.037 0.000 1.155 323 Y CA 0.953 59.074 58.100 0.035 0.000 1.203 323 Y CB -0.241 38.240 38.460 0.034 0.000 0.980 323 Y HN -0.224 nan 8.280 nan 0.000 0.530 324 V N 0.576 120.513 119.914 0.039 0.000 2.231 324 V HA -0.378 3.742 4.120 -0.000 0.000 0.248 324 V C 2.420 178.464 176.094 -0.083 0.000 1.054 324 V CA 2.571 64.850 62.300 -0.034 0.000 1.015 324 V CB -0.592 31.247 31.823 0.026 0.000 0.638 324 V HN 0.326 nan 8.190 nan 0.000 0.444 325 R N -0.627 119.852 120.500 -0.035 0.000 2.148 325 R HA -0.139 4.201 4.340 -0.000 0.000 0.227 325 R C 2.399 178.674 176.300 -0.041 0.000 1.103 325 R CA 1.177 57.261 56.100 -0.027 0.000 0.983 325 R CB -0.308 29.995 30.300 0.004 0.000 0.874 325 R HN 0.638 nan 8.270 nan 0.000 0.451 326 Q N 0.078 119.840 119.800 -0.064 0.000 2.030 326 Q HA -0.102 4.238 4.340 -0.000 0.000 0.204 326 Q C 1.952 177.884 176.000 -0.114 0.000 0.986 326 Q CA 1.365 57.129 55.803 -0.065 0.000 0.843 326 Q CB 0.010 28.726 28.738 -0.037 0.000 0.904 326 Q HN 0.281 nan 8.270 nan 0.000 0.420 327 M N -0.578 118.874 119.600 -0.247 0.000 2.619 327 M HA -0.000 4.480 4.480 -0.000 0.000 0.251 327 M C 1.575 177.817 176.300 -0.097 0.000 1.106 327 M CA 0.818 55.990 55.300 -0.213 0.000 1.086 327 M CB -0.161 32.210 32.600 -0.382 0.000 1.465 327 M HN 0.320 nan 8.290 nan 0.000 0.506 328 M N -0.499 119.062 119.600 -0.065 0.000 2.618 328 M HA 0.067 4.547 4.480 -0.000 0.000 0.240 328 M C 0.885 177.199 176.300 0.023 0.000 1.123 328 M CA 0.478 55.777 55.300 -0.001 0.000 1.060 328 M CB 0.150 32.757 32.600 0.012 0.000 1.535 328 M HN 0.523 nan 8.290 nan 0.000 0.507 329 G N 0.924 109.726 108.800 0.004 0.000 2.131 329 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.223 329 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.223 329 G C -0.089 174.828 174.900 0.027 0.000 0.990 329 G CA -0.170 44.942 45.100 0.021 0.000 0.671 329 G HN 0.405 nan 8.290 nan 0.000 0.521 330 L N 0.000 121.236 121.223 0.022 0.000 2.949 330 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 330 L CA 0.000 54.858 54.840 0.030 0.000 0.813 330 L CB 0.000 42.082 42.059 0.039 0.000 0.961 330 L HN 0.000 nan 8.230 nan 0.000 0.502