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 1zc6_1_B DATA FIRST_RESID 3 DATA SEQUENCE RQTXNPSIRY LIGVDGGGTG TRIRLHASDG TPLAXAEGGA SALSQGIAKS DATA SEQUENCE WQAVLSTLEA AFQQAGLPAA PASACAIGLG LSGVHNRQWA GEFESQAPGF DATA SEQUENCE ARLSLATDGY TTLLGAHGGQ PGIIVALGTG SIGEALYPDG SHREAGGWGY DATA SEQUENCE PSGDEASGAW LGQRAAQLTQ XALDGRHSHS PLTRAVLDFV GGDWQAXXAW DATA SEQUENCE NGRATPAQFA RLAPLVLSAA RVDPEADALL RQAGEDAWAI ARALDPQDEL DATA SEQUENCE PVALCGGLGQ ALRDWLPPGF RQRLVAPQGD SAQGALLLLQ RPS 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.298 176.300 -0.004 0.000 0.893 3 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 3 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 4 Q N 1.535 121.334 119.800 -0.003 0.000 2.394 4 Q HA 0.462 4.802 4.340 -0.000 0.000 0.248 4 Q C -0.502 175.497 176.000 -0.002 0.000 0.992 4 Q CA 0.484 56.285 55.803 -0.003 0.000 0.888 4 Q CB 1.559 30.296 28.738 -0.001 0.000 1.257 4 Q HN 0.561 nan 8.270 nan 0.000 0.462 8 P HA -0.159 nan 4.420 nan 0.000 0.224 8 P C 1.248 178.548 177.300 0.000 0.000 1.142 8 P CA 1.182 64.281 63.100 -0.001 0.000 0.778 8 P CB 0.325 32.024 31.700 -0.002 0.000 0.764 9 S N -0.931 114.775 115.700 0.011 0.000 2.461 9 S HA 0.016 4.486 4.470 -0.000 0.000 0.228 9 S C 1.031 175.649 174.600 0.030 0.000 1.005 9 S CA -0.098 58.113 58.200 0.018 0.000 0.942 9 S CB -0.833 62.381 63.200 0.023 0.000 0.776 9 S HN 0.072 nan 8.310 nan 0.000 0.514 10 I N 2.200 122.789 120.570 0.032 0.000 2.312 10 I HA 0.355 4.525 4.170 -0.000 0.000 0.291 10 I C 1.182 177.301 176.117 0.003 0.000 1.031 10 I CA -0.482 60.850 61.300 0.052 0.000 1.293 10 I CB 1.206 39.246 38.000 0.066 0.000 1.403 10 I HN 0.154 nan 8.210 nan 0.000 0.484 11 R N 4.188 124.674 120.500 -0.024 0.000 2.279 11 R HA 0.220 4.560 4.340 -0.000 0.000 0.195 11 R C -0.626 175.388 176.300 -0.477 0.000 0.905 11 R CA 0.290 56.236 56.100 -0.256 0.000 1.044 11 R CB 0.442 30.539 30.300 -0.338 0.000 1.056 11 R HN 0.452 nan 8.270 nan 0.000 0.535 12 Y N 0.305 120.696 120.300 0.153 0.000 2.477 12 Y HA 0.457 5.007 4.550 -0.000 0.000 0.347 12 Y C -0.520 175.465 175.900 0.142 0.000 0.981 12 Y CA -1.044 57.160 58.100 0.173 0.000 1.033 12 Y CB 1.911 40.538 38.460 0.279 0.000 1.245 12 Y HN -0.235 nan 8.280 nan 0.000 0.455 13 L N 5.073 126.452 121.223 0.260 0.000 2.305 13 L HA 0.606 4.946 4.340 -0.000 0.000 0.284 13 L C -0.942 175.974 176.870 0.078 0.000 1.013 13 L CA -0.518 54.407 54.840 0.142 0.000 0.819 13 L CB 1.300 43.421 42.059 0.103 0.000 1.227 13 L HN 0.531 nan 8.230 nan 0.000 0.417 14 I N 2.243 122.826 120.570 0.022 0.000 2.433 14 I HA 0.530 4.700 4.170 -0.000 0.000 0.292 14 I C 0.402 176.456 176.117 -0.105 0.000 1.001 14 I CA -0.453 60.816 61.300 -0.051 0.000 1.119 14 I CB 2.068 40.051 38.000 -0.027 0.000 1.289 14 I HN 0.608 nan 8.210 nan 0.000 0.438 15 G N 5.553 114.267 108.800 -0.143 0.000 2.487 15 G HA2 0.624 4.584 3.960 -0.000 0.000 0.314 15 G HA3 0.624 4.584 3.960 -0.000 0.000 0.314 15 G C -1.017 173.810 174.900 -0.123 0.000 1.267 15 G CA -0.355 44.658 45.100 -0.144 0.000 0.937 15 G HN 0.334 nan 8.290 nan 0.000 0.481 16 V N 2.319 122.164 119.914 -0.114 0.000 2.487 16 V HA 0.426 4.546 4.120 -0.000 0.000 0.298 16 V C -0.971 175.052 176.094 -0.118 0.000 1.028 16 V CA -0.777 61.457 62.300 -0.109 0.000 0.860 16 V CB 1.906 33.663 31.823 -0.110 0.000 0.991 16 V HN 0.819 nan 8.190 nan 0.000 0.427 17 D N 3.249 123.584 120.400 -0.109 0.000 2.425 17 D HA 0.667 5.307 4.640 -0.000 0.000 0.240 17 D C -0.018 176.215 176.300 -0.112 0.000 1.080 17 D CA 0.017 53.951 54.000 -0.111 0.000 0.836 17 D CB 1.665 42.408 40.800 -0.095 0.000 1.125 17 D HN 0.794 nan 8.370 nan 0.000 0.525 18 G N 1.393 110.111 108.800 -0.136 0.000 2.638 18 G HA2 0.693 4.653 3.960 -0.000 0.000 0.302 18 G HA3 0.693 4.653 3.960 -0.000 0.000 0.302 18 G C -0.661 174.157 174.900 -0.138 0.000 1.365 18 G CA -0.755 44.263 45.100 -0.137 0.000 0.987 18 G HN 0.656 nan 8.290 nan 0.000 0.495 19 G N -0.845 107.888 108.800 -0.112 0.000 2.030 19 G HA2 0.580 4.540 3.960 -0.000 0.000 0.309 19 G HA3 0.580 4.540 3.960 -0.000 0.000 0.309 19 G C 0.664 175.518 174.900 -0.077 0.000 1.668 19 G CA 0.968 46.008 45.100 -0.101 0.000 0.926 19 G HN 2.137 nan 8.290 nan 0.000 0.652 20 G N 1.925 110.678 108.800 -0.079 0.000 4.300 20 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.222 20 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.222 20 G C 1.744 176.612 174.900 -0.054 0.000 1.344 20 G CA 2.431 47.494 45.100 -0.062 0.000 1.014 20 G HN 2.218 nan 8.290 nan 0.000 0.641 21 T N -1.898 112.628 114.554 -0.046 0.000 3.023 21 T HA 0.568 4.918 4.350 -0.000 0.000 0.249 21 T C 1.191 175.869 174.700 -0.037 0.000 1.050 21 T CA 1.269 63.347 62.100 -0.036 0.000 1.088 21 T CB 1.026 69.879 68.868 -0.025 0.000 0.946 21 T HN 2.065 nan 8.240 nan 0.000 0.480 22 G N -0.194 108.579 108.800 -0.045 0.000 2.548 22 G HA2 0.533 4.493 3.960 -0.000 0.000 0.301 22 G HA3 0.533 4.493 3.960 -0.000 0.000 0.301 22 G C -1.768 173.100 174.900 -0.055 0.000 1.349 22 G CA -0.646 44.428 45.100 -0.043 0.000 0.792 22 G HN 0.128 nan 8.290 nan 0.000 0.481 23 T N 0.516 115.041 114.554 -0.048 0.000 2.881 23 T HA 0.646 4.996 4.350 -0.000 0.000 0.290 23 T C -0.438 174.234 174.700 -0.047 0.000 1.000 23 T CA -0.503 61.563 62.100 -0.056 0.000 0.978 23 T CB 1.698 70.535 68.868 -0.051 0.000 0.997 23 T HN 0.495 nan 8.240 nan 0.000 0.443 24 R N 2.275 122.741 120.500 -0.057 0.000 2.437 24 R HA 0.695 5.035 4.340 -0.000 0.000 0.310 24 R C -0.819 175.444 176.300 -0.062 0.000 0.955 24 R CA -0.572 55.496 56.100 -0.052 0.000 0.851 24 R CB 1.647 31.916 30.300 -0.053 0.000 1.161 24 R HN 0.535 nan 8.270 nan 0.000 0.446 25 I N 2.541 123.077 120.570 -0.057 0.000 2.465 25 I HA 0.439 4.609 4.170 -0.000 0.000 0.291 25 I C -0.185 175.886 176.117 -0.076 0.000 1.014 25 I CA -0.847 60.411 61.300 -0.070 0.000 1.093 25 I CB 2.113 40.077 38.000 -0.059 0.000 1.267 25 I HN 0.375 nan 8.210 nan 0.000 0.431 26 R N 5.049 125.489 120.500 -0.100 0.000 2.310 26 R HA 0.495 4.835 4.340 -0.000 0.000 0.324 26 R C -1.233 175.001 176.300 -0.110 0.000 0.955 26 R CA -0.901 55.142 56.100 -0.094 0.000 0.830 26 R CB 1.951 32.163 30.300 -0.148 0.000 1.154 26 R HN 0.338 nan 8.270 nan 0.000 0.458 27 L N 3.849 125.052 121.223 -0.034 0.000 2.272 27 L HA 0.363 4.703 4.340 -0.000 0.000 0.289 27 L C -0.761 176.245 176.870 0.227 0.000 1.032 27 L CA 0.054 54.871 54.840 -0.039 0.000 0.810 27 L CB 0.585 42.484 42.059 -0.266 0.000 1.205 27 L HN 0.606 nan 8.230 nan 0.000 0.422 28 H N 2.817 121.899 119.070 0.020 0.000 2.771 28 H HA 0.783 5.339 4.556 -0.000 0.000 0.367 28 H C -0.688 174.729 175.328 0.148 0.000 1.172 28 H CA -1.131 54.954 56.048 0.063 0.000 1.186 28 H CB 1.968 31.750 29.762 0.033 0.000 1.790 28 H HN 0.805 nan 8.280 nan 0.000 0.556 29 A N 0.408 123.341 122.820 0.189 0.000 2.286 29 A HA 0.180 4.500 4.320 -0.000 0.000 0.286 29 A C 1.285 178.894 177.584 0.043 0.000 1.097 29 A CA -0.087 51.998 52.037 0.081 0.000 0.821 29 A CB 0.401 19.409 19.000 0.014 0.000 1.076 29 A HN 0.850 nan 8.150 nan 0.000 0.490 30 S N 0.337 116.009 115.700 -0.046 0.000 2.420 30 S HA -0.237 4.233 4.470 -0.000 0.000 0.237 30 S C 0.912 175.515 174.600 0.005 0.000 1.023 30 S CA 1.798 59.990 58.200 -0.013 0.000 0.991 30 S CB -0.621 62.546 63.200 -0.055 0.000 0.792 30 S HN 0.869 nan 8.310 nan 0.000 0.488 31 D N 0.201 120.596 120.400 -0.008 0.000 2.355 31 D HA 0.311 4.951 4.640 -0.000 0.000 0.218 31 D C 1.413 177.718 176.300 0.008 0.000 1.004 31 D CA 0.653 54.651 54.000 -0.003 0.000 0.880 31 D CB -0.543 40.247 40.800 -0.016 0.000 0.911 31 D HN 0.581 nan 8.370 nan 0.000 0.528 32 G N -0.927 107.889 108.800 0.027 0.000 2.201 32 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.212 32 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.212 32 G C 0.358 175.192 174.900 -0.110 0.000 0.994 32 G CA 0.035 45.156 45.100 0.035 0.000 0.644 32 G HN 0.380 nan 8.290 nan 0.000 0.508 33 T N 3.771 118.258 114.554 -0.112 0.000 2.784 33 T HA 0.432 4.782 4.350 -0.000 0.000 0.291 33 T C -2.256 172.247 174.700 -0.327 0.000 0.942 33 T CA -0.111 61.885 62.100 -0.173 0.000 1.161 33 T CB 1.250 70.073 68.868 -0.076 0.000 0.885 33 T HN 0.082 nan 8.240 nan 0.000 0.534 34 P HA 0.159 nan 4.420 nan 0.000 0.264 34 P C 0.353 177.557 177.300 -0.159 0.000 1.229 34 P CA 0.056 62.825 63.100 -0.552 0.000 0.780 34 P CB 0.444 31.927 31.700 -0.362 0.000 0.808 35 L N 2.589 123.790 121.223 -0.037 0.000 2.116 35 L HA 0.297 4.637 4.340 -0.000 0.000 0.200 35 L C 1.174 178.048 176.870 0.007 0.000 1.084 35 L CA 0.929 55.779 54.840 0.018 0.000 0.766 35 L CB -0.351 41.753 42.059 0.074 0.000 0.930 35 L HN 0.345 nan 8.230 nan 0.000 0.453 39 E N -0.539 119.651 120.200 -0.016 0.000 2.299 39 E HA 0.872 5.222 4.350 -0.000 0.000 0.265 39 E C 0.162 176.756 176.600 -0.009 0.000 0.911 39 E CA -0.403 55.987 56.400 -0.017 0.000 0.789 39 E CB 1.897 31.587 29.700 -0.016 0.000 1.246 39 E HN 2.507 nan 8.360 nan 0.000 0.427 40 G N -1.135 107.658 108.800 -0.012 0.000 2.706 40 G HA2 0.688 4.648 3.960 -0.000 0.000 0.307 40 G HA3 0.688 4.648 3.960 -0.000 0.000 0.307 40 G C 0.412 175.306 174.900 -0.011 0.000 1.307 40 G CA 0.293 45.391 45.100 -0.004 0.000 0.790 40 G HN 1.095 nan 8.290 nan 0.000 0.503 41 G N -0.740 108.056 108.800 -0.007 0.000 2.712 41 G HA2 0.588 4.548 3.960 -0.000 0.000 0.258 41 G HA3 0.588 4.548 3.960 -0.000 0.000 0.258 41 G C 0.692 175.574 174.900 -0.029 0.000 1.241 41 G CA 0.704 45.795 45.100 -0.014 0.000 0.923 41 G HN 1.474 nan 8.290 nan 0.000 0.548 42 A N -0.789 122.008 122.820 -0.038 0.000 2.386 42 A HA 0.509 4.829 4.320 -0.000 0.000 0.248 42 A C 1.122 178.663 177.584 -0.073 0.000 1.082 42 A CA 0.538 52.540 52.037 -0.058 0.000 0.789 42 A CB 0.530 19.494 19.000 -0.060 0.000 1.025 42 A HN 1.649 nan 8.150 nan 0.000 0.490 43 S N -0.021 115.615 115.700 -0.106 0.000 3.053 43 S HA 0.491 4.961 4.470 -0.000 0.000 0.255 43 S C 0.426 174.902 174.600 -0.207 0.000 0.976 43 S CA 0.350 58.465 58.200 -0.142 0.000 1.159 43 S CB -0.535 62.575 63.200 -0.148 0.000 1.110 43 S HN 1.711 nan 8.310 nan 0.000 0.633 44 A N 1.928 124.638 122.820 -0.183 0.000 2.546 44 A HA 0.463 4.783 4.320 -0.000 0.000 0.243 44 A C 1.322 178.737 177.584 -0.282 0.000 1.063 44 A CA -0.203 51.711 52.037 -0.205 0.000 0.757 44 A CB -0.233 18.677 19.000 -0.151 0.000 0.991 44 A HN 0.595 nan 8.150 nan 0.000 0.503 45 L N 2.744 123.767 121.223 -0.333 0.000 2.191 45 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 45 L C 2.724 179.076 176.870 -0.865 0.000 1.103 45 L CA 1.716 56.272 54.840 -0.473 0.000 0.769 45 L CB -0.576 41.294 42.059 -0.314 0.000 0.908 45 L HN 0.980 nan 8.230 nan 0.000 0.438 46 S N -0.842 114.365 115.700 -0.821 0.000 2.469 46 S HA -0.226 4.244 4.470 -0.000 0.000 0.238 46 S C 1.640 175.921 174.600 -0.531 0.000 0.998 46 S CA 0.879 58.502 58.200 -0.960 0.000 0.957 46 S CB -0.271 62.767 63.200 -0.270 0.000 0.764 46 S HN 0.551 nan 8.310 nan 0.000 0.514 47 Q N 0.952 120.523 119.800 -0.382 0.000 2.319 47 Q HA 0.427 4.767 4.340 -0.000 0.000 0.202 47 Q C 0.463 176.336 176.000 -0.211 0.000 0.896 47 Q CA 0.142 55.806 55.803 -0.232 0.000 0.942 47 Q CB 0.671 29.314 28.738 -0.159 0.000 1.083 47 Q HN 0.721 nan 8.270 nan 0.000 0.510 48 G N 0.063 108.683 108.800 -0.300 0.000 2.764 48 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.678 48 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.678 48 G C -0.282 174.540 174.900 -0.131 0.000 1.341 48 G CA -0.997 43.987 45.100 -0.193 0.000 0.836 48 G HN 0.043 nan 8.290 nan 0.000 0.632 49 I N 1.915 122.453 120.570 -0.054 0.000 2.233 49 I HA 0.079 4.249 4.170 -0.000 0.000 0.243 49 I C 3.068 179.307 176.117 0.203 0.000 1.093 49 I CA 2.423 63.791 61.300 0.114 0.000 1.380 49 I CB -0.651 37.463 38.000 0.190 0.000 1.067 49 I HN 0.857 nan 8.210 nan 0.000 0.413 50 A N 0.507 123.414 122.820 0.144 0.000 1.902 50 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 50 A C 2.306 179.980 177.584 0.150 0.000 1.181 50 A CA 1.574 53.706 52.037 0.158 0.000 0.623 50 A CB -0.492 18.562 19.000 0.091 0.000 0.818 50 A HN 0.357 nan 8.150 nan 0.000 0.443 51 K N -0.388 120.060 120.400 0.080 0.000 2.097 51 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 51 K C 2.390 179.030 176.600 0.066 0.000 1.050 51 K CA 1.192 57.511 56.287 0.054 0.000 0.938 51 K CB -0.281 32.220 32.500 0.000 0.000 0.718 51 K HN 0.454 nan 8.250 nan 0.000 0.442 52 S N 0.529 116.262 115.700 0.055 0.000 2.353 52 S HA -0.176 4.294 4.470 -0.000 0.000 0.222 52 S C 1.747 176.413 174.600 0.111 0.000 1.035 52 S CA 1.125 59.334 58.200 0.016 0.000 1.025 52 S CB -0.294 62.877 63.200 -0.048 0.000 0.902 52 S HN 0.454 nan 8.310 nan 0.000 0.440 53 W N 1.600 123.035 121.300 0.224 0.000 2.358 53 W HA -0.075 4.585 4.660 -0.000 0.000 0.303 53 W C 2.869 179.444 176.519 0.094 0.000 1.208 53 W CA 1.134 58.570 57.345 0.151 0.000 1.274 53 W CB -0.391 29.078 29.460 0.014 0.000 1.138 53 W HN 0.437 nan 8.180 nan 0.000 0.515 54 Q N 0.254 120.239 119.800 0.310 0.000 2.096 54 Q HA -0.242 4.098 4.340 -0.000 0.000 0.204 54 Q C 2.246 178.337 176.000 0.152 0.000 0.982 54 Q CA 1.968 57.884 55.803 0.189 0.000 0.850 54 Q CB -0.357 28.452 28.738 0.118 0.000 0.901 54 Q HN 0.277 nan 8.270 nan 0.000 0.422 55 A N -0.234 122.658 122.820 0.120 0.000 1.873 55 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 55 A C 2.193 179.828 177.584 0.085 0.000 1.186 55 A CA 1.481 53.560 52.037 0.070 0.000 0.616 55 A CB -0.690 18.322 19.000 0.020 0.000 0.823 55 A HN 0.294 nan 8.150 nan 0.000 0.442 56 V N 0.217 120.200 119.914 0.115 0.000 2.307 56 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 56 V C 2.584 178.809 176.094 0.219 0.000 1.045 56 V CA 1.930 64.307 62.300 0.128 0.000 1.024 56 V CB -0.790 31.087 31.823 0.091 0.000 0.651 56 V HN 0.553 nan 8.190 nan 0.000 0.449 57 L N 0.771 122.184 121.223 0.316 0.000 2.017 57 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 57 L C 2.779 179.758 176.870 0.181 0.000 1.073 57 L CA 1.896 56.908 54.840 0.286 0.000 0.745 57 L CB -0.852 41.368 42.059 0.268 0.000 0.894 57 L HN 0.557 nan 8.230 nan 0.000 0.432 58 S N -1.477 114.306 115.700 0.138 0.000 2.382 58 S HA -0.182 4.288 4.470 -0.000 0.000 0.228 58 S C 1.885 176.535 174.600 0.084 0.000 1.027 58 S CA 1.741 59.998 58.200 0.095 0.000 0.991 58 S CB -0.827 62.416 63.200 0.071 0.000 0.823 58 S HN 0.367 nan 8.310 nan 0.000 0.469 59 T N 2.167 116.768 114.554 0.079 0.000 2.951 59 T HA 0.216 4.566 4.350 -0.000 0.000 0.268 59 T C 1.624 176.356 174.700 0.053 0.000 1.073 59 T CA 0.761 62.892 62.100 0.051 0.000 1.134 59 T CB -0.325 68.561 68.868 0.029 0.000 0.884 59 T HN 0.280 nan 8.240 nan 0.000 0.479 60 L N 0.715 121.998 121.223 0.100 0.000 2.109 60 L HA 0.011 4.351 4.340 -0.000 0.000 0.207 60 L C 2.650 179.620 176.870 0.168 0.000 1.086 60 L CA 1.451 56.355 54.840 0.107 0.000 0.760 60 L CB -0.295 41.898 42.059 0.223 0.000 0.910 60 L HN 0.309 nan 8.230 nan 0.000 0.437 61 E N -0.160 120.152 120.200 0.187 0.000 2.118 61 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 61 E C 2.014 178.703 176.600 0.149 0.000 0.992 61 E CA 1.251 57.765 56.400 0.190 0.000 0.804 61 E CB 0.060 29.829 29.700 0.116 0.000 0.741 61 E HN 0.574 nan 8.360 nan 0.000 0.458 62 A N 0.712 123.586 122.820 0.089 0.000 1.970 62 A HA 0.060 4.380 4.320 -0.000 0.000 0.216 62 A C 2.296 179.898 177.584 0.030 0.000 1.170 62 A CA 1.231 53.301 52.037 0.054 0.000 0.645 62 A CB -0.461 18.558 19.000 0.032 0.000 0.816 62 A HN 0.374 nan 8.150 nan 0.000 0.447 63 A N -0.434 122.377 122.820 -0.016 0.000 1.865 63 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 63 A C 1.974 179.477 177.584 -0.136 0.000 1.191 63 A CA 1.596 53.560 52.037 -0.122 0.000 0.623 63 A CB -0.876 17.973 19.000 -0.252 0.000 0.826 63 A HN 0.475 nan 8.150 nan 0.000 0.444 64 F N 0.061 119.989 119.950 -0.037 0.000 2.046 64 F HA -0.266 4.261 4.527 -0.000 0.000 0.297 64 F C 2.877 178.657 175.800 -0.033 0.000 1.123 64 F CA 2.028 59.987 58.000 -0.067 0.000 1.199 64 F CB -0.663 38.273 39.000 -0.107 0.000 0.972 64 F HN 0.276 nan 8.300 nan 0.000 0.474 65 Q N -0.035 119.870 119.800 0.176 0.000 2.062 65 Q HA -0.364 3.976 4.340 -0.000 0.000 0.209 65 Q C 2.223 178.261 176.000 0.063 0.000 0.996 65 Q CA 2.180 58.040 55.803 0.095 0.000 0.859 65 Q CB -0.620 28.159 28.738 0.069 0.000 0.920 65 Q HN 0.528 nan 8.270 nan 0.000 0.415 66 Q N -0.012 119.814 119.800 0.043 0.000 2.234 66 Q HA -0.143 4.197 4.340 -0.000 0.000 0.206 66 Q C 1.029 177.043 176.000 0.024 0.000 0.980 66 Q CA 1.281 57.098 55.803 0.023 0.000 0.869 66 Q CB -0.016 28.726 28.738 0.006 0.000 0.912 66 Q HN 0.367 nan 8.270 nan 0.000 0.436 67 A N -0.314 122.526 122.820 0.033 0.000 2.462 67 A HA 0.386 4.706 4.320 -0.000 0.000 0.261 67 A C 1.025 178.650 177.584 0.069 0.000 1.323 67 A CA 0.404 52.466 52.037 0.041 0.000 0.913 67 A CB -0.400 18.617 19.000 0.028 0.000 1.028 67 A HN 0.486 nan 8.150 nan 0.000 0.511 68 G N -0.185 108.653 108.800 0.064 0.000 2.390 68 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.299 68 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.299 68 G C -0.128 174.820 174.900 0.081 0.000 1.002 68 G CA 0.991 46.129 45.100 0.062 0.000 0.979 68 G HN 0.567 nan 8.290 nan 0.000 0.513 69 L N 0.055 121.345 121.223 0.112 0.000 2.388 69 L HA 0.578 4.918 4.340 -0.000 0.000 0.264 69 L C -1.870 175.036 176.870 0.060 0.000 0.998 69 L CA -2.453 52.459 54.840 0.120 0.000 0.817 69 L CB 2.606 44.792 42.059 0.212 0.000 1.338 69 L HN -0.039 nan 8.230 nan 0.000 0.414 70 P HA 0.182 nan 4.420 nan 0.000 0.275 70 P C -0.691 176.423 177.300 -0.310 0.000 1.228 70 P CA -0.404 62.637 63.100 -0.098 0.000 0.786 70 P CB 1.157 32.815 31.700 -0.071 0.000 0.927 71 A N 2.216 124.815 122.820 -0.369 0.000 2.540 71 A HA 0.414 4.734 4.320 -0.000 0.000 0.239 71 A C 0.594 177.763 177.584 -0.692 0.000 1.061 71 A CA 0.223 51.828 52.037 -0.719 0.000 0.758 71 A CB -0.545 18.237 19.000 -0.364 0.000 0.991 71 A HN 0.699 nan 8.150 nan 0.000 0.502 72 A N 3.718 125.933 122.820 -1.008 0.000 2.306 72 A HA 0.795 5.115 4.320 -0.000 0.000 0.330 72 A C -1.989 175.431 177.584 -0.274 0.000 1.146 72 A CA -1.621 50.135 52.037 -0.468 0.000 0.827 72 A CB 0.150 18.963 19.000 -0.311 0.000 1.178 72 A HN 0.798 nan 8.150 nan 0.000 0.490 73 P HA 0.241 nan 4.420 nan 0.000 0.272 73 P C 0.765 177.985 177.300 -0.133 0.000 1.223 73 P CA 0.347 63.364 63.100 -0.137 0.000 0.784 73 P CB 1.150 32.794 31.700 -0.094 0.000 0.923 74 A N 2.825 125.487 122.820 -0.264 0.000 1.948 74 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 74 A C 2.227 179.702 177.584 -0.181 0.000 1.177 74 A CA 2.332 54.091 52.037 -0.463 0.000 0.636 74 A CB -1.630 16.889 19.000 -0.802 0.000 0.815 74 A HN 0.708 nan 8.150 nan 0.000 0.449 75 S N -0.475 115.161 115.700 -0.106 0.000 2.469 75 S HA 0.167 4.637 4.470 -0.000 0.000 0.238 75 S C 1.473 176.108 174.600 0.058 0.000 0.998 75 S CA 1.046 59.238 58.200 -0.014 0.000 0.957 75 S CB -0.389 62.795 63.200 -0.027 0.000 0.764 75 S HN 1.013 nan 8.310 nan 0.000 0.514 76 A N -0.356 122.517 122.820 0.088 0.000 2.423 76 A HA 0.536 4.856 4.320 -0.000 0.000 0.246 76 A C 0.437 178.181 177.584 0.267 0.000 1.278 76 A CA -0.403 51.725 52.037 0.153 0.000 0.903 76 A CB -0.485 18.613 19.000 0.162 0.000 0.997 76 A HN 0.573 nan 8.150 nan 0.000 0.510 77 C N -0.460 119.026 119.300 0.309 0.000 2.626 77 C HA 0.799 5.259 4.460 -0.000 0.000 0.310 77 C C 0.407 175.630 174.990 0.387 0.000 1.191 77 C CA -0.886 58.388 59.018 0.427 0.000 1.517 77 C CB 1.242 29.345 27.740 0.604 0.000 2.102 77 C HN 0.591 nan 8.230 nan 0.000 0.479 78 A N 2.728 125.702 122.820 0.257 0.000 2.303 78 A HA 0.833 5.153 4.320 -0.000 0.000 0.320 78 A C -0.885 176.728 177.584 0.049 0.000 1.192 78 A CA -0.292 51.833 52.037 0.146 0.000 0.821 78 A CB 0.538 19.601 19.000 0.105 0.000 1.188 78 A HN 0.967 nan 8.150 nan 0.000 0.492 79 I N 2.469 122.991 120.570 -0.080 0.000 2.466 79 I HA 0.688 4.858 4.170 -0.000 0.000 0.289 79 I C 0.098 176.139 176.117 -0.128 0.000 1.026 79 I CA -0.428 60.749 61.300 -0.205 0.000 1.078 79 I CB 1.808 39.429 38.000 -0.632 0.000 1.249 79 I HN 0.671 nan 8.210 nan 0.000 0.429 80 G N 7.673 116.416 108.800 -0.095 0.000 2.470 80 G HA2 0.681 4.641 3.960 -0.000 0.000 0.320 80 G HA3 0.681 4.641 3.960 -0.000 0.000 0.320 80 G C -1.619 173.232 174.900 -0.083 0.000 1.245 80 G CA -0.420 44.642 45.100 -0.063 0.000 0.935 80 G HN 0.413 nan 8.290 nan 0.000 0.476 81 L N 1.402 122.582 121.223 -0.072 0.000 2.408 81 L HA 0.727 5.067 4.340 -0.000 0.000 0.268 81 L C 0.437 177.240 176.870 -0.113 0.000 0.986 81 L CA -0.753 54.021 54.840 -0.110 0.000 0.820 81 L CB 2.468 44.441 42.059 -0.144 0.000 1.303 81 L HN 0.592 nan 8.230 nan 0.000 0.411 82 G N 3.372 112.096 108.800 -0.127 0.000 2.603 82 G HA2 0.689 4.649 3.960 -0.000 0.000 0.324 82 G HA3 0.689 4.649 3.960 -0.000 0.000 0.324 82 G C -0.781 174.019 174.900 -0.166 0.000 1.178 82 G CA -0.264 44.765 45.100 -0.117 0.000 1.023 82 G HN 0.387 nan 8.290 nan 0.000 0.482 83 L N 1.215 122.309 121.223 -0.215 0.000 2.333 83 L HA 0.574 4.914 4.340 -0.000 0.000 0.269 83 L C 0.644 177.385 176.870 -0.215 0.000 1.010 83 L CA -1.104 53.580 54.840 -0.260 0.000 0.818 83 L CB 2.215 44.016 42.059 -0.431 0.000 1.306 83 L HN 0.469 nan 8.230 nan 0.000 0.430 84 S N 0.477 116.066 115.700 -0.185 0.000 2.528 84 S HA 0.493 4.963 4.470 -0.000 0.000 0.277 84 S C 0.842 175.383 174.600 -0.099 0.000 1.297 84 S CA 0.615 58.735 58.200 -0.133 0.000 1.052 84 S CB 0.540 63.680 63.200 -0.101 0.000 0.917 84 S HN 0.993 nan 8.310 nan 0.000 0.492 85 G N 2.893 111.683 108.800 -0.016 0.000 2.179 85 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.220 85 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.220 85 G C 0.628 175.632 174.900 0.172 0.000 0.990 85 G CA 0.082 45.296 45.100 0.190 0.000 0.646 85 G HN 0.847 nan 8.290 nan 0.000 0.517 86 V N 0.448 120.352 119.914 -0.017 0.000 2.759 86 V HA -0.090 4.030 4.120 -0.000 0.000 0.256 86 V C 2.225 178.355 176.094 0.060 0.000 1.080 86 V CA 2.362 64.654 62.300 -0.013 0.000 1.101 86 V CB -0.656 31.108 31.823 -0.098 0.000 0.698 86 V HN 0.688 nan 8.190 nan 0.000 0.477 87 H N -0.145 118.920 119.070 -0.008 0.000 2.457 87 H HA -0.110 4.446 4.556 -0.000 0.000 0.297 87 H C 1.502 176.788 175.328 -0.070 0.000 1.092 87 H CA 0.840 56.859 56.048 -0.048 0.000 1.309 87 H CB 0.112 29.833 29.762 -0.069 0.000 1.382 87 H HN 0.457 nan 8.280 nan 0.000 0.535 88 N N 1.036 119.764 118.700 0.048 0.000 2.415 88 N HA -0.031 4.709 4.740 -0.000 0.000 0.250 88 N C 0.768 176.238 175.510 -0.066 0.000 1.127 88 N CA -0.419 52.538 53.050 -0.155 0.000 0.945 88 N CB 0.449 38.608 38.487 -0.548 0.000 1.196 88 N HN 0.254 nan 8.380 nan 0.000 0.499 89 R N 1.892 122.357 120.500 -0.058 0.000 2.119 89 R HA -0.273 4.067 4.340 -0.000 0.000 0.246 89 R C 1.870 178.185 176.300 0.025 0.000 1.146 89 R CA 1.560 57.657 56.100 -0.004 0.000 0.962 89 R CB -0.289 30.002 30.300 -0.015 0.000 0.863 89 R HN 0.730 nan 8.270 nan 0.000 0.442 90 Q N -0.053 119.724 119.800 -0.037 0.000 2.079 90 Q HA -0.169 4.171 4.340 -0.000 0.000 0.200 90 Q C 1.681 177.804 176.000 0.206 0.000 0.974 90 Q CA 1.258 57.080 55.803 0.031 0.000 0.840 90 Q CB 0.035 28.739 28.738 -0.056 0.000 0.898 90 Q HN 0.385 nan 8.270 nan 0.000 0.430 91 W N 0.011 121.347 121.300 0.061 0.000 2.418 91 W HA 0.060 4.720 4.660 -0.000 0.000 0.292 91 W C 2.337 178.918 176.519 0.103 0.000 1.213 91 W CA 0.844 58.230 57.345 0.068 0.000 1.283 91 W CB -1.021 28.454 29.460 0.025 0.000 1.119 91 W HN 0.300 nan 8.180 nan 0.000 0.542 92 A N 0.614 123.615 122.820 0.302 0.000 1.933 92 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 92 A C 2.405 180.154 177.584 0.276 0.000 1.175 92 A CA 2.189 54.368 52.037 0.236 0.000 0.628 92 A CB -1.318 17.768 19.000 0.143 0.000 0.814 92 A HN 0.255 nan 8.150 nan 0.000 0.444 93 G N -0.239 108.692 108.800 0.220 0.000 2.433 93 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 93 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 93 G C 1.390 176.419 174.900 0.216 0.000 1.186 93 G CA 0.930 46.143 45.100 0.188 0.000 0.779 93 G HN 0.654 nan 8.290 nan 0.000 0.543 94 E N -0.401 119.944 120.200 0.241 0.000 2.153 94 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 94 E C 2.085 178.856 176.600 0.285 0.000 0.988 94 E CA 0.729 57.267 56.400 0.230 0.000 0.811 94 E CB -0.217 29.625 29.700 0.235 0.000 0.746 94 E HN 0.464 nan 8.360 nan 0.000 0.466 95 F N 2.148 122.227 119.950 0.214 0.000 2.113 95 F HA -0.130 4.397 4.527 -0.000 0.000 0.297 95 F C 2.012 178.079 175.800 0.445 0.000 1.103 95 F CA 1.491 59.666 58.000 0.291 0.000 1.248 95 F CB 0.089 39.148 39.000 0.099 0.000 0.999 95 F HN -0.108 nan 8.300 nan 0.000 0.475 96 E N -0.962 119.450 120.200 0.353 0.000 2.106 96 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 96 E C 2.347 179.027 176.600 0.132 0.000 0.984 96 E CA 1.206 57.754 56.400 0.247 0.000 0.806 96 E CB -0.327 29.511 29.700 0.229 0.000 0.750 96 E HN 0.333 nan 8.360 nan 0.000 0.458 97 S N 0.690 116.464 115.700 0.123 0.000 2.368 97 S HA -0.153 4.317 4.470 -0.000 0.000 0.224 97 S C 1.773 176.369 174.600 -0.006 0.000 1.029 97 S CA 1.075 59.312 58.200 0.061 0.000 0.988 97 S CB 0.019 63.266 63.200 0.079 0.000 0.838 97 S HN 0.196 nan 8.310 nan 0.000 0.462 98 Q N 0.730 120.528 119.800 -0.004 0.000 2.415 98 Q HA 0.346 4.686 4.340 -0.000 0.000 0.206 98 Q C 0.356 176.066 176.000 -0.484 0.000 0.946 98 Q CA 0.029 55.753 55.803 -0.132 0.000 0.951 98 Q CB 0.122 28.862 28.738 0.003 0.000 1.026 98 Q HN 0.589 nan 8.270 nan 0.000 0.510 99 A N 2.061 124.634 122.820 -0.412 0.000 2.388 99 A HA 0.361 4.681 4.320 -0.000 0.000 0.257 99 A C -2.098 175.156 177.584 -0.549 0.000 1.095 99 A CA -1.124 50.482 52.037 -0.718 0.000 0.791 99 A CB 0.070 19.018 19.000 -0.086 0.000 1.029 99 A HN 0.015 nan 8.150 nan 0.000 0.489 100 P HA 0.232 nan 4.420 nan 0.000 0.272 100 P C 0.701 177.796 177.300 -0.342 0.000 1.254 100 P CA 0.046 62.830 63.100 -0.526 0.000 0.795 100 P CB 0.457 31.724 31.700 -0.722 0.000 1.022 101 G N 0.533 109.133 108.800 -0.333 0.000 3.316 101 G HA2 0.173 4.132 3.960 -0.000 0.000 0.255 101 G HA3 0.173 4.132 3.960 -0.000 0.000 0.255 101 G C -0.299 174.508 174.900 -0.155 0.000 0.880 101 G CA -0.194 44.797 45.100 -0.183 0.000 1.956 101 G HN 0.245 nan 8.290 nan 0.000 0.634 102 F N 0.390 120.325 119.950 -0.025 0.000 2.506 102 F HA 0.280 4.807 4.527 -0.000 0.000 0.351 102 F C 1.838 177.661 175.800 0.040 0.000 1.136 102 F CA 0.192 58.211 58.000 0.031 0.000 1.298 102 F CB 1.139 40.185 39.000 0.076 0.000 1.145 102 F HN 0.328 nan 8.300 nan 0.000 0.593 103 A N 3.185 126.154 122.820 0.248 0.000 1.948 103 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 103 A C 1.104 178.779 177.584 0.150 0.000 1.177 103 A CA 1.509 53.639 52.037 0.155 0.000 0.636 103 A CB -0.241 18.843 19.000 0.139 0.000 0.815 103 A HN 0.724 nan 8.150 nan 0.000 0.449 104 R N -1.820 118.793 120.500 0.187 0.000 2.566 104 R HA 0.617 4.957 4.340 -0.000 0.000 0.271 104 R C -2.241 174.134 176.300 0.125 0.000 1.071 104 R CA -0.606 55.575 56.100 0.135 0.000 0.915 104 R CB 1.018 31.375 30.300 0.094 0.000 1.228 104 R HN 0.294 nan 8.270 nan 0.000 0.449 105 L N 2.425 123.714 121.223 0.110 0.000 2.410 105 L HA 0.574 4.914 4.340 -0.000 0.000 0.270 105 L C -1.421 175.495 176.870 0.076 0.000 0.983 105 L CA -0.284 54.603 54.840 0.080 0.000 0.822 105 L CB 2.272 44.425 42.059 0.158 0.000 1.285 105 L HN 0.651 nan 8.230 nan 0.000 0.409 106 S N 4.812 120.540 115.700 0.047 0.000 2.659 106 S HA 0.594 5.064 4.470 -0.000 0.000 0.312 106 S C -1.227 173.396 174.600 0.039 0.000 1.114 106 S CA -0.519 57.709 58.200 0.045 0.000 1.063 106 S CB 1.134 64.353 63.200 0.031 0.000 0.996 106 S HN 0.548 nan 8.310 nan 0.000 0.478 107 L N 5.438 126.692 121.223 0.052 0.000 2.296 107 L HA 0.931 5.271 4.340 -0.000 0.000 0.286 107 L C -0.160 176.703 176.870 -0.012 0.000 1.023 107 L CA 0.185 55.041 54.840 0.027 0.000 0.812 107 L CB 1.034 43.144 42.059 0.085 0.000 1.223 107 L HN 0.790 nan 8.230 nan 0.000 0.421 108 A N 2.239 125.036 122.820 -0.038 0.000 2.504 108 A HA 0.831 5.151 4.320 -0.000 0.000 0.285 108 A C -0.396 177.141 177.584 -0.078 0.000 1.261 108 A CA -0.022 51.989 52.037 -0.044 0.000 0.741 108 A CB 1.074 20.117 19.000 0.072 0.000 1.327 108 A HN 0.714 nan 8.150 nan 0.000 0.441 109 T N -2.371 112.136 114.554 -0.079 0.000 2.874 109 T HA 0.345 4.695 4.350 -0.000 0.000 0.281 109 T C 0.658 175.302 174.700 -0.092 0.000 0.994 109 T CA 0.679 62.696 62.100 -0.139 0.000 1.015 109 T CB 0.995 69.710 68.868 -0.254 0.000 1.028 109 T HN 0.602 nan 8.240 nan 0.000 0.523 110 D N 1.710 122.031 120.400 -0.133 0.000 2.126 110 D HA -0.105 4.535 4.640 -0.000 0.000 0.190 110 D C 2.266 178.521 176.300 -0.075 0.000 1.001 110 D CA 2.381 56.316 54.000 -0.109 0.000 0.841 110 D CB -0.771 39.960 40.800 -0.115 0.000 0.949 110 D HN 0.771 nan 8.370 nan 0.000 0.446 111 G N -1.611 107.152 108.800 -0.062 0.000 2.408 111 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 111 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 111 G C 1.477 176.391 174.900 0.023 0.000 1.150 111 G CA 0.761 45.852 45.100 -0.016 0.000 0.776 111 G HN 0.353 nan 8.290 nan 0.000 0.542 112 Y N 2.614 122.853 120.300 -0.101 0.000 2.163 112 Y HA -0.180 4.370 4.550 -0.000 0.000 0.288 112 Y C 3.191 179.020 175.900 -0.118 0.000 1.136 112 Y CA 2.160 60.182 58.100 -0.130 0.000 1.147 112 Y CB -0.552 37.774 38.460 -0.224 0.000 0.987 112 Y HN 0.281 nan 8.280 nan 0.000 0.509 113 T N -4.110 110.372 114.554 -0.119 0.000 2.915 113 T HA -0.127 4.223 4.350 -0.000 0.000 0.269 113 T C 1.792 176.378 174.700 -0.189 0.000 1.071 113 T CA 1.643 63.630 62.100 -0.188 0.000 1.132 113 T CB -0.862 67.939 68.868 -0.112 0.000 0.878 113 T HN 0.286 nan 8.240 nan 0.000 0.479 114 T N 2.092 116.559 114.554 -0.145 0.000 2.857 114 T HA 0.091 4.441 4.350 -0.000 0.000 0.266 114 T C 1.748 176.347 174.700 -0.168 0.000 1.048 114 T CA 1.055 63.075 62.100 -0.134 0.000 1.139 114 T CB -0.442 68.370 68.868 -0.093 0.000 0.874 114 T HN 0.276 nan 8.240 nan 0.000 0.455 115 L N 1.341 122.459 121.223 -0.176 0.000 1.994 115 L HA 0.015 4.355 4.340 -0.000 0.000 0.208 115 L C 2.143 178.880 176.870 -0.222 0.000 1.071 115 L CA 1.692 56.428 54.840 -0.172 0.000 0.745 115 L CB -0.843 41.136 42.059 -0.134 0.000 0.892 115 L HN 0.226 nan 8.230 nan 0.000 0.431 116 L N -0.474 120.548 121.223 -0.336 0.000 2.042 116 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 116 L C 2.511 179.272 176.870 -0.181 0.000 1.076 116 L CA 1.391 56.059 54.840 -0.286 0.000 0.749 116 L CB -1.458 40.379 42.059 -0.371 0.000 0.893 116 L HN 0.519 nan 8.230 nan 0.000 0.432 117 G N -0.796 107.894 108.800 -0.183 0.000 2.403 117 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.216 117 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.216 117 G C 1.788 176.590 174.900 -0.162 0.000 1.154 117 G CA 0.643 45.656 45.100 -0.145 0.000 0.784 117 G HN 0.445 nan 8.290 nan 0.000 0.538 118 A N 0.151 122.826 122.820 -0.241 0.000 1.933 118 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 118 A C 1.776 179.094 177.584 -0.444 0.000 1.175 118 A CA 1.300 53.109 52.037 -0.379 0.000 0.628 118 A CB -0.400 18.276 19.000 -0.540 0.000 0.814 118 A HN 0.425 nan 8.150 nan 0.000 0.444 119 H N -1.409 117.618 119.070 -0.072 0.000 2.469 119 H HA 0.326 4.882 4.556 -0.000 0.000 0.286 119 H C 1.307 176.601 175.328 -0.058 0.000 1.106 119 H CA -0.103 55.910 56.048 -0.059 0.000 1.055 119 H CB -0.494 29.233 29.762 -0.059 0.000 1.618 119 H HN 0.543 nan 8.280 nan 0.000 0.559 120 G N 1.224 110.027 108.800 0.005 0.000 2.416 120 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.301 120 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.301 120 G C 1.370 176.265 174.900 -0.008 0.000 0.985 120 G CA 0.854 45.949 45.100 -0.009 0.000 0.934 120 G HN 0.887 nan 8.290 nan 0.000 0.513 121 G N -2.445 106.340 108.800 -0.024 0.000 2.179 121 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.260 121 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.260 121 G C 0.428 175.323 174.900 -0.008 0.000 0.977 121 G CA 1.036 46.116 45.100 -0.034 0.000 0.641 121 G HN 0.967 nan 8.290 nan 0.000 0.533 122 Q N 0.926 120.736 119.800 0.017 0.000 2.260 122 Q HA 0.440 4.780 4.340 -0.000 0.000 0.238 122 Q C -2.040 173.949 176.000 -0.018 0.000 0.948 122 Q CA -1.775 54.032 55.803 0.006 0.000 0.895 122 Q CB 0.960 29.701 28.738 0.005 0.000 1.218 122 Q HN 0.311 nan 8.270 nan 0.000 0.470 123 P HA 0.132 nan 4.420 nan 0.000 0.266 123 P C -0.198 176.979 177.300 -0.204 0.000 1.193 123 P CA 0.413 63.465 63.100 -0.081 0.000 0.770 123 P CB 0.523 32.202 31.700 -0.035 0.000 0.836 124 G N 0.576 109.236 108.800 -0.233 0.000 2.313 124 G HA2 0.442 4.402 3.960 -0.000 0.000 0.296 124 G HA3 0.442 4.402 3.960 -0.000 0.000 0.296 124 G C -2.180 172.648 174.900 -0.121 0.000 1.356 124 G CA -0.569 44.286 45.100 -0.409 0.000 0.833 124 G HN 0.403 nan 8.290 nan 0.000 0.552 125 I N 0.165 120.749 120.570 0.023 0.000 2.828 125 I HA 0.776 4.946 4.170 -0.000 0.000 0.302 125 I C -0.090 176.176 176.117 0.249 0.000 1.101 125 I CA -1.045 60.327 61.300 0.121 0.000 1.031 125 I CB 2.111 40.170 38.000 0.099 0.000 1.231 125 I HN 0.790 nan 8.210 nan 0.000 0.427 126 I N 2.736 123.396 120.570 0.150 0.000 2.865 126 I HA 0.815 4.985 4.170 -0.000 0.000 0.302 126 I C -1.495 174.687 176.117 0.109 0.000 1.140 126 I CA -1.056 60.309 61.300 0.107 0.000 1.021 126 I CB 2.265 40.272 38.000 0.013 0.000 1.233 126 I HN 0.285 nan 8.210 nan 0.000 0.427 127 V N 4.491 124.475 119.914 0.118 0.000 2.443 127 V HA 0.880 4.999 4.120 -0.000 0.000 0.293 127 V C -0.286 175.857 176.094 0.081 0.000 1.021 127 V CA -0.112 62.261 62.300 0.122 0.000 0.848 127 V CB 1.346 33.293 31.823 0.207 0.000 0.998 127 V HN 1.111 nan 8.190 nan 0.000 0.424 128 A N 7.991 130.844 122.820 0.054 0.000 2.271 128 A HA 0.839 5.159 4.320 -0.000 0.000 0.317 128 A C -0.861 176.745 177.584 0.037 0.000 1.245 128 A CA -0.540 51.516 52.037 0.032 0.000 0.857 128 A CB 0.597 19.604 19.000 0.012 0.000 1.175 128 A HN 0.904 nan 8.150 nan 0.000 0.512 129 L N 3.599 124.845 121.223 0.038 0.000 2.316 129 L HA 0.696 5.036 4.340 -0.000 0.000 0.280 129 L C 0.727 177.619 176.870 0.036 0.000 1.006 129 L CA -0.273 54.592 54.840 0.041 0.000 0.836 129 L CB 1.581 43.668 42.059 0.047 0.000 1.221 129 L HN 0.879 nan 8.230 nan 0.000 0.418 130 G N 0.732 109.556 108.800 0.040 0.000 3.265 130 G HA2 0.166 4.126 3.960 -0.000 0.000 0.171 130 G HA3 0.166 4.126 3.960 -0.000 0.000 0.171 130 G C 0.468 175.401 174.900 0.055 0.000 1.110 130 G CA 0.147 45.269 45.100 0.037 0.000 0.855 130 G HN 0.315 nan 8.290 nan 0.000 0.658 131 T N 0.426 115.010 114.554 0.049 0.000 2.833 131 T HA 0.179 4.529 4.350 -0.000 0.000 0.269 131 T C 1.169 175.924 174.700 0.091 0.000 1.054 131 T CA 1.734 63.874 62.100 0.066 0.000 1.135 131 T CB -0.373 68.518 68.868 0.038 0.000 0.869 131 T HN 0.703 nan 8.240 nan 0.000 0.466 132 G N 0.119 108.965 108.800 0.077 0.000 3.175 132 G HA2 0.620 4.580 3.960 -0.000 0.000 0.255 132 G HA3 0.620 4.580 3.960 -0.000 0.000 0.255 132 G C -1.056 173.891 174.900 0.077 0.000 1.352 132 G CA -0.273 44.885 45.100 0.098 0.000 1.037 132 G HN 0.415 nan 8.290 nan 0.000 0.556 133 S N -1.754 113.991 115.700 0.074 0.000 2.547 133 S HA 0.766 5.236 4.470 -0.000 0.000 0.270 133 S C -1.150 173.478 174.600 0.047 0.000 1.150 133 S CA -0.670 57.562 58.200 0.052 0.000 0.850 133 S CB 1.779 65.003 63.200 0.040 0.000 1.118 133 S HN 1.317 nan 8.310 nan 0.000 0.461 134 I N 0.184 120.776 120.570 0.038 0.000 2.897 134 I HA 0.663 4.833 4.170 -0.000 0.000 0.299 134 I C -1.008 175.135 176.117 0.044 0.000 1.527 134 I CA -0.441 60.878 61.300 0.032 0.000 0.979 134 I CB 1.951 39.965 38.000 0.024 0.000 1.360 134 I HN 1.107 nan 8.210 nan 0.000 0.495 135 G N 4.285 113.112 108.800 0.045 0.000 2.513 135 G HA2 0.697 4.657 3.960 -0.000 0.000 0.317 135 G HA3 0.697 4.657 3.960 -0.000 0.000 0.317 135 G C -1.616 173.324 174.900 0.067 0.000 1.277 135 G CA -0.282 44.856 45.100 0.063 0.000 0.955 135 G HN 0.526 nan 8.290 nan 0.000 0.484 136 E N -0.028 120.223 120.200 0.086 0.000 2.293 136 E HA 0.624 4.974 4.350 -0.000 0.000 0.270 136 E C -0.882 175.769 176.600 0.085 0.000 0.879 136 E CA -0.927 55.549 56.400 0.126 0.000 0.756 136 E CB 2.733 32.555 29.700 0.204 0.000 1.208 136 E HN 0.666 nan 8.360 nan 0.000 0.428 137 A N 2.216 125.057 122.820 0.034 0.000 2.449 137 A HA 0.654 4.974 4.320 -0.000 0.000 0.302 137 A C -1.649 175.782 177.584 -0.254 0.000 1.048 137 A CA -0.655 51.271 52.037 -0.185 0.000 0.708 137 A CB 1.291 20.053 19.000 -0.397 0.000 1.274 137 A HN 0.375 nan 8.150 nan 0.000 0.410 138 L N 2.134 123.167 121.223 -0.317 0.000 2.343 138 L HA 0.709 5.049 4.340 -0.000 0.000 0.278 138 L C -1.591 175.073 176.870 -0.342 0.000 0.996 138 L CA -0.388 54.345 54.840 -0.178 0.000 0.831 138 L CB 0.684 42.730 42.059 -0.020 0.000 1.232 138 L HN 0.631 nan 8.230 nan 0.000 0.413 139 Y N 5.753 126.108 120.300 0.092 0.000 2.354 139 Y HA 0.453 5.003 4.550 -0.000 0.000 0.322 139 Y C -1.321 174.605 175.900 0.043 0.000 1.253 139 Y CA -1.882 56.249 58.100 0.052 0.000 1.272 139 Y CB 0.174 38.660 38.460 0.044 0.000 1.255 139 Y HN 0.526 nan 8.280 nan 0.000 0.500 140 P HA -0.176 nan 4.420 nan 0.000 0.221 140 P C 0.311 177.673 177.300 0.103 0.000 1.145 140 P CA 1.733 64.897 63.100 0.107 0.000 0.795 140 P CB 0.108 31.857 31.700 0.081 0.000 0.775 141 D N -1.478 118.998 120.400 0.128 0.000 2.363 141 D HA 0.095 4.735 4.640 -0.000 0.000 0.226 141 D C 1.496 177.858 176.300 0.105 0.000 1.020 141 D CA 0.683 54.739 54.000 0.094 0.000 0.892 141 D CB -0.789 40.053 40.800 0.070 0.000 0.900 141 D HN 0.277 nan 8.370 nan 0.000 0.531 142 G N -0.956 107.923 108.800 0.132 0.000 2.234 142 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.235 142 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.235 142 G C 0.589 175.594 174.900 0.176 0.000 0.997 142 G CA 0.158 45.335 45.100 0.129 0.000 0.623 142 G HN 0.451 nan 8.290 nan 0.000 0.514 143 S N 0.682 116.516 115.700 0.223 0.000 2.596 143 S HA 0.539 5.009 4.470 -0.000 0.000 0.260 143 S C -0.037 174.798 174.600 0.391 0.000 1.336 143 S CA 0.309 58.677 58.200 0.280 0.000 0.993 143 S CB 0.676 64.030 63.200 0.257 0.000 0.923 143 S HN 0.741 nan 8.310 nan 0.000 0.567 144 H N 1.268 120.484 119.070 0.243 0.000 2.865 144 H HA 0.552 5.108 4.556 -0.000 0.000 0.362 144 H C -1.052 174.396 175.328 0.200 0.000 1.114 144 H CA -0.719 55.440 56.048 0.186 0.000 1.208 144 H CB 1.080 30.938 29.762 0.159 0.000 1.727 144 H HN 0.579 nan 8.280 nan 0.000 0.534 145 R N 2.274 122.513 120.500 -0.435 0.000 2.836 145 R HA 0.398 4.738 4.340 -0.000 0.000 0.269 145 R C -0.875 175.214 176.300 -0.351 0.000 1.010 145 R CA -0.858 55.038 56.100 -0.339 0.000 0.930 145 R CB 2.651 33.022 30.300 0.119 0.000 1.218 145 R HN 0.677 nan 8.270 nan 0.000 0.473 146 E N -0.064 120.015 120.200 -0.202 0.000 2.369 146 E HA 0.744 5.094 4.350 -0.000 0.000 0.270 146 E C -1.571 175.000 176.600 -0.049 0.000 0.909 146 E CA -1.012 55.330 56.400 -0.096 0.000 0.775 146 E CB 2.508 32.148 29.700 -0.101 0.000 1.270 146 E HN 0.571 nan 8.360 nan 0.000 0.445 147 A N 0.933 123.741 122.820 -0.019 0.000 2.547 147 A HA 0.795 5.115 4.320 -0.000 0.000 0.297 147 A C -0.064 177.542 177.584 0.036 0.000 1.056 147 A CA 0.054 52.123 52.037 0.053 0.000 0.688 147 A CB 1.422 20.468 19.000 0.076 0.000 1.282 147 A HN 0.869 nan 8.150 nan 0.000 0.400 148 G N 0.563 109.446 108.800 0.138 0.000 2.693 148 G HA2 0.435 4.395 3.960 -0.000 0.000 0.226 148 G HA3 0.435 4.395 3.960 -0.000 0.000 0.226 148 G C 1.435 176.289 174.900 -0.077 0.000 1.354 148 G CA 1.141 46.323 45.100 0.136 0.000 0.873 148 G HN 2.912 nan 8.290 nan 0.000 0.562 149 G N -2.175 106.629 108.800 0.006 0.000 2.249 149 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.273 149 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.273 149 G C 0.827 175.650 174.900 -0.128 0.000 1.036 149 G CA 1.367 46.443 45.100 -0.039 0.000 0.824 149 G HN 1.465 nan 8.290 nan 0.000 0.504 150 W N -0.203 121.136 121.300 0.066 0.000 2.863 150 W HA 0.461 5.121 4.660 -0.000 0.000 0.258 150 W C 1.503 178.062 176.519 0.067 0.000 1.298 150 W CA 1.082 58.452 57.345 0.042 0.000 1.451 150 W CB 0.570 30.037 29.460 0.012 0.000 1.107 150 W HN 1.201 nan 8.180 nan 0.000 0.641 151 G N -1.135 107.829 108.800 0.272 0.000 2.764 151 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.678 151 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.678 151 G C -0.244 174.809 174.900 0.255 0.000 1.341 151 G CA -0.575 44.672 45.100 0.244 0.000 0.836 151 G HN 0.084 nan 8.290 nan 0.000 0.632 152 Y N 3.630 124.007 120.300 0.128 0.000 2.066 152 Y HA -0.331 4.219 4.550 -0.000 0.000 0.235 152 Y C 0.078 176.032 175.900 0.089 0.000 1.262 152 Y CA 3.874 62.043 58.100 0.114 0.000 1.032 152 Y CB -1.770 36.756 38.460 0.110 0.000 0.832 152 Y HN 0.536 nan 8.280 nan 0.000 0.520 153 P HA -0.155 nan 4.420 nan 0.000 0.210 153 P C 2.066 179.219 177.300 -0.245 0.000 1.189 153 P CA 3.059 65.743 63.100 -0.694 0.000 0.920 153 P CB -0.468 30.919 31.700 -0.522 0.000 0.782 154 S N -1.463 114.171 115.700 -0.109 0.000 2.414 154 S HA 0.111 4.580 4.470 -0.000 0.000 0.227 154 S C 1.523 176.155 174.600 0.053 0.000 1.022 154 S CA 0.851 59.032 58.200 -0.031 0.000 0.958 154 S CB -1.309 61.869 63.200 -0.037 0.000 0.797 154 S HN 0.289 nan 8.310 nan 0.000 0.493 155 G N 0.282 109.150 108.800 0.114 0.000 3.134 155 G HA2 0.445 4.405 3.960 -0.000 0.000 0.158 155 G HA3 0.445 4.405 3.960 -0.000 0.000 0.158 155 G C -0.834 174.189 174.900 0.204 0.000 1.334 155 G CA -0.091 45.117 45.100 0.179 0.000 1.001 155 G HN 0.139 nan 8.290 nan 0.000 0.600 156 D N 0.266 120.784 120.400 0.197 0.000 2.708 156 D HA -0.103 4.537 4.640 -0.000 0.000 0.236 156 D C 0.062 176.425 176.300 0.105 0.000 1.146 156 D CA 1.055 55.157 54.000 0.169 0.000 0.662 156 D CB -0.876 40.061 40.800 0.228 0.000 1.059 156 D HN 0.391 nan 8.370 nan 0.000 0.428 157 E N -0.137 120.037 120.200 -0.043 0.000 2.415 157 E HA 0.418 4.768 4.350 -0.000 0.000 0.262 157 E C 1.268 177.626 176.600 -0.402 0.000 1.038 157 E CA 0.613 56.748 56.400 -0.441 0.000 0.921 157 E CB 0.268 29.738 29.700 -0.383 0.000 0.950 157 E HN 0.311 nan 8.360 nan 0.000 0.438 158 A N 1.283 123.681 122.820 -0.704 0.000 2.826 158 A HA -0.221 4.099 4.320 -0.000 0.000 0.274 158 A C 0.563 178.110 177.584 -0.062 0.000 1.443 158 A CA 1.071 52.903 52.037 -0.341 0.000 0.833 158 A CB -2.565 16.293 19.000 -0.236 0.000 1.023 158 A HN 0.691 nan 8.150 nan 0.000 0.600 159 S N -2.212 113.525 115.700 0.061 0.000 2.767 159 S HA 0.741 5.211 4.470 -0.000 0.000 0.300 159 S C 1.298 176.005 174.600 0.179 0.000 1.123 159 S CA 0.195 58.466 58.200 0.118 0.000 0.992 159 S CB 1.567 64.854 63.200 0.145 0.000 1.138 159 S HN 1.559 nan 8.310 nan 0.000 0.550 160 G N -0.569 108.322 108.800 0.150 0.000 2.603 160 G HA2 0.295 4.255 3.960 -0.000 0.000 0.214 160 G HA3 0.295 4.255 3.960 -0.000 0.000 0.214 160 G C 1.320 176.340 174.900 0.199 0.000 1.140 160 G CA 0.441 45.632 45.100 0.151 0.000 0.800 160 G HN 1.001 nan 8.290 nan 0.000 0.533 161 A N 0.259 123.213 122.820 0.224 0.000 1.930 161 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 161 A C 2.038 179.756 177.584 0.223 0.000 1.175 161 A CA 1.362 53.560 52.037 0.268 0.000 0.627 161 A CB -0.603 18.563 19.000 0.278 0.000 0.815 161 A HN 0.540 nan 8.150 nan 0.000 0.443 162 W N 0.633 121.966 121.300 0.056 0.000 2.355 162 W HA -0.133 4.527 4.660 -0.000 0.000 0.309 162 W C 1.701 178.203 176.519 -0.028 0.000 1.206 162 W CA 1.858 59.199 57.345 -0.006 0.000 1.284 162 W CB -0.220 29.245 29.460 0.008 0.000 1.145 162 W HN 0.244 nan 8.180 nan 0.000 0.502 163 L N 0.308 121.725 121.223 0.324 0.000 2.046 163 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 163 L C 2.715 179.573 176.870 -0.021 0.000 1.077 163 L CA 1.482 56.406 54.840 0.141 0.000 0.747 163 L CB -1.508 40.660 42.059 0.183 0.000 0.896 163 L HN 0.220 nan 8.230 nan 0.000 0.432 164 G N -0.955 107.891 108.800 0.077 0.000 2.421 164 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 164 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 164 G C 1.491 176.474 174.900 0.138 0.000 1.171 164 G CA 0.348 45.560 45.100 0.187 0.000 0.775 164 G HN 0.370 nan 8.290 nan 0.000 0.543 165 Q N -0.232 119.433 119.800 -0.225 0.000 2.061 165 Q HA -0.102 4.238 4.340 -0.000 0.000 0.204 165 Q C 2.916 178.706 176.000 -0.350 0.000 0.984 165 Q CA 1.041 56.502 55.803 -0.571 0.000 0.846 165 Q CB -0.140 28.132 28.738 -0.778 0.000 0.902 165 Q HN 0.223 nan 8.270 nan 0.000 0.421 166 R N 0.278 120.505 120.500 -0.455 0.000 2.081 166 R HA -0.063 4.277 4.340 -0.000 0.000 0.235 166 R C 2.155 178.312 176.300 -0.237 0.000 1.131 166 R CA 1.319 57.160 56.100 -0.431 0.000 0.960 166 R CB -1.022 28.893 30.300 -0.642 0.000 0.856 166 R HN 0.285 nan 8.270 nan 0.000 0.436 167 A N 1.342 124.061 122.820 -0.169 0.000 1.902 167 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 167 A C 2.416 179.942 177.584 -0.096 0.000 1.181 167 A CA 1.942 53.911 52.037 -0.114 0.000 0.623 167 A CB -0.629 18.314 19.000 -0.096 0.000 0.818 167 A HN 0.347 nan 8.150 nan 0.000 0.443 168 A N -0.894 121.907 122.820 -0.032 0.000 1.902 168 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 168 A C 2.210 179.765 177.584 -0.049 0.000 1.181 168 A CA 1.797 53.837 52.037 0.005 0.000 0.623 168 A CB -0.596 18.584 19.000 0.301 0.000 0.818 168 A HN 0.672 nan 8.150 nan 0.000 0.443 169 Q N -0.402 119.348 119.800 -0.084 0.000 2.084 169 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 169 Q C 2.008 177.908 176.000 -0.167 0.000 0.978 169 Q CA 1.560 57.283 55.803 -0.133 0.000 0.844 169 Q CB -0.237 28.396 28.738 -0.175 0.000 0.898 169 Q HN 0.676 nan 8.270 nan 0.000 0.426 170 L N -0.032 121.100 121.223 -0.151 0.000 2.046 170 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 170 L C 2.472 179.253 176.870 -0.147 0.000 1.077 170 L CA 1.658 56.420 54.840 -0.130 0.000 0.747 170 L CB -0.496 41.522 42.059 -0.068 0.000 0.896 170 L HN 0.304 nan 8.230 nan 0.000 0.432 171 T N -1.303 113.164 114.554 -0.146 0.000 2.777 171 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 171 T C 0.989 175.559 174.700 -0.217 0.000 1.040 171 T CA 0.637 62.637 62.100 -0.167 0.000 1.141 171 T CB -0.171 68.612 68.868 -0.142 0.000 0.868 171 T HN 0.338 nan 8.240 nan 0.000 0.444 175 L N 1.110 122.187 121.223 -0.243 0.000 2.093 175 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 175 L C 1.752 178.697 176.870 0.126 0.000 1.085 175 L CA 1.970 56.759 54.840 -0.086 0.000 0.755 175 L CB -0.228 41.583 42.059 -0.413 0.000 0.904 175 L HN 0.703 nan 8.230 nan 0.000 0.435 176 D N -1.506 118.911 120.400 0.028 0.000 2.342 176 D HA 0.122 4.762 4.640 -0.000 0.000 0.221 176 D C 1.335 177.719 176.300 0.140 0.000 1.101 176 D CA 0.567 54.694 54.000 0.212 0.000 0.837 176 D CB 0.456 41.356 40.800 0.167 0.000 0.938 176 D HN 0.212 nan 8.370 nan 0.000 0.508 177 G N 0.834 109.686 108.800 0.087 0.000 2.199 177 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.254 177 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.254 177 G C 1.318 176.254 174.900 0.061 0.000 0.982 177 G CA 0.203 45.350 45.100 0.079 0.000 0.632 177 G HN 0.394 nan 8.290 nan 0.000 0.529 178 R N -0.248 120.268 120.500 0.027 0.000 2.193 178 R HA 0.085 4.425 4.340 -0.000 0.000 0.229 178 R C 0.962 177.359 176.300 0.163 0.000 1.110 178 R CA 1.207 57.324 56.100 0.028 0.000 0.988 178 R CB -0.030 30.223 30.300 -0.079 0.000 0.871 178 R HN 0.693 nan 8.270 nan 0.000 0.458 179 H N -1.809 117.232 119.070 -0.049 0.000 2.977 179 H HA 0.221 4.777 4.556 -0.000 0.000 0.350 179 H C -0.614 174.673 175.328 -0.068 0.000 1.238 179 H CA -0.962 55.051 56.048 -0.058 0.000 1.124 179 H CB 2.148 31.859 29.762 -0.085 0.000 1.866 179 H HN 0.033 nan 8.280 nan 0.000 0.550 180 S N -0.348 115.388 115.700 0.061 0.000 2.687 180 S HA 0.268 4.738 4.470 -0.000 0.000 0.283 180 S C -0.331 174.273 174.600 0.007 0.000 1.170 180 S CA -0.850 57.375 58.200 0.041 0.000 1.008 180 S CB 1.294 64.521 63.200 0.045 0.000 1.026 180 S HN 0.511 nan 8.310 nan 0.000 0.541 181 H N 0.700 119.791 119.070 0.036 0.000 2.679 181 H HA 0.540 5.096 4.556 -0.000 0.000 0.369 181 H C 0.729 176.064 175.328 0.013 0.000 1.178 181 H CA 1.071 57.133 56.048 0.024 0.000 1.419 181 H CB 0.706 30.480 29.762 0.019 0.000 1.458 181 H HN 0.893 nan 8.280 nan 0.000 0.605 182 S N 0.798 116.579 115.700 0.136 0.000 2.671 182 S HA 0.309 4.779 4.470 -0.000 0.000 0.277 182 S C -2.282 172.358 174.600 0.067 0.000 1.165 182 S CA -1.423 56.821 58.200 0.072 0.000 0.822 182 S CB 1.860 65.079 63.200 0.033 0.000 1.150 182 S HN 0.283 nan 8.310 nan 0.000 0.479 183 P HA -0.095 nan 4.420 nan 0.000 0.216 183 P C 1.733 179.046 177.300 0.021 0.000 1.153 183 P CA 0.839 63.958 63.100 0.031 0.000 0.858 183 P CB -0.037 31.678 31.700 0.025 0.000 0.789 184 L N -1.056 120.171 121.223 0.007 0.000 2.017 184 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 184 L C 2.180 179.040 176.870 -0.017 0.000 1.073 184 L CA 2.228 57.057 54.840 -0.019 0.000 0.745 184 L CB -1.696 40.343 42.059 -0.034 0.000 0.894 184 L HN -0.064 nan 8.230 nan 0.000 0.432 185 T N -0.358 114.200 114.554 0.007 0.000 2.720 185 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 185 T C 1.998 176.755 174.700 0.096 0.000 1.037 185 T CA 1.749 63.862 62.100 0.022 0.000 1.144 185 T CB -0.127 68.746 68.868 0.008 0.000 0.864 185 T HN 0.392 nan 8.240 nan 0.000 0.444 186 R N 0.508 121.080 120.500 0.121 0.000 2.090 186 R HA 0.119 4.459 4.340 -0.000 0.000 0.228 186 R C 2.743 179.064 176.300 0.036 0.000 1.110 186 R CA 1.078 57.231 56.100 0.088 0.000 0.973 186 R CB -0.338 29.986 30.300 0.041 0.000 0.869 186 R HN 0.328 nan 8.270 nan 0.000 0.440 187 A N 0.819 123.650 122.820 0.018 0.000 1.898 187 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 187 A C 2.329 179.915 177.584 0.003 0.000 1.181 187 A CA 1.213 53.256 52.037 0.009 0.000 0.620 187 A CB -0.454 18.538 19.000 -0.012 0.000 0.819 187 A HN 0.093 nan 8.150 nan 0.000 0.442 188 V N -0.285 119.602 119.914 -0.046 0.000 2.427 188 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 188 V C 2.476 178.523 176.094 -0.079 0.000 1.051 188 V CA 1.841 64.079 62.300 -0.104 0.000 1.048 188 V CB -0.722 31.004 31.823 -0.163 0.000 0.666 188 V HN 0.579 nan 8.190 nan 0.000 0.456 189 L N 0.273 121.472 121.223 -0.039 0.000 2.046 189 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 189 L C 2.070 178.930 176.870 -0.017 0.000 1.077 189 L CA 2.031 56.853 54.840 -0.029 0.000 0.747 189 L CB -0.849 41.234 42.059 0.039 0.000 0.896 189 L HN 0.303 nan 8.230 nan 0.000 0.432 190 D N -1.143 119.265 120.400 0.012 0.000 2.123 190 D HA -0.210 4.430 4.640 -0.000 0.000 0.200 190 D C 2.039 178.348 176.300 0.015 0.000 0.976 190 D CA 1.300 55.308 54.000 0.014 0.000 0.831 190 D CB -0.246 40.571 40.800 0.028 0.000 0.974 190 D HN 0.383 nan 8.370 nan 0.000 0.469 191 F N 1.415 121.298 119.950 -0.112 0.000 2.126 191 F HA -0.202 4.325 4.527 -0.000 0.000 0.299 191 F C 2.212 177.907 175.800 -0.175 0.000 1.096 191 F CA 0.996 58.921 58.000 -0.125 0.000 1.255 191 F CB -0.106 38.801 39.000 -0.154 0.000 0.997 191 F HN -0.233 nan 8.300 nan 0.000 0.479 192 V N -0.620 119.220 119.914 -0.124 0.000 2.667 192 V HA 0.030 4.150 4.120 -0.000 0.000 0.252 192 V C 1.892 177.912 176.094 -0.122 0.000 1.065 192 V CA 1.760 63.877 62.300 -0.305 0.000 1.083 192 V CB -0.182 31.369 31.823 -0.454 0.000 0.692 192 V HN 0.710 nan 8.190 nan 0.000 0.468 193 G N -2.602 106.148 108.800 -0.082 0.000 3.254 193 G HA2 0.171 4.131 3.960 -0.000 0.000 0.219 193 G HA3 0.171 4.131 3.960 -0.000 0.000 0.219 193 G C 0.900 175.793 174.900 -0.010 0.000 0.964 193 G CA 0.213 45.293 45.100 -0.033 0.000 0.823 193 G HN 1.267 nan 8.290 nan 0.000 0.579 194 G N 0.009 108.804 108.800 -0.009 0.000 2.194 194 G HA2 0.148 4.108 3.960 -0.000 0.000 0.236 194 G HA3 0.148 4.108 3.960 -0.000 0.000 0.236 194 G C -0.026 174.898 174.900 0.040 0.000 0.987 194 G CA 1.021 46.127 45.100 0.011 0.000 0.635 194 G HN 1.948 nan 8.290 nan 0.000 0.520 195 D N -2.990 117.447 120.400 0.062 0.000 2.677 195 D HA 0.438 5.078 4.640 -0.000 0.000 0.298 195 D C 0.724 177.126 176.300 0.170 0.000 1.250 195 D CA -0.681 53.394 54.000 0.125 0.000 0.888 195 D CB -0.132 40.744 40.800 0.127 0.000 1.397 195 D HN -0.068 nan 8.370 nan 0.000 0.461 196 W N 0.283 121.604 121.300 0.035 0.000 2.292 196 W HA -0.214 4.446 4.660 -0.000 0.000 0.330 196 W C 2.375 178.919 176.519 0.042 0.000 1.264 196 W CA 2.555 59.923 57.345 0.038 0.000 1.235 196 W CB -0.615 28.865 29.460 0.034 0.000 1.164 196 W HN 0.471 nan 8.180 nan 0.000 0.461 197 Q N -0.021 119.989 119.800 0.352 0.000 2.096 197 Q HA -0.133 4.207 4.340 -0.000 0.000 0.208 197 Q C 1.441 177.533 176.000 0.154 0.000 0.993 197 Q CA 1.697 57.635 55.803 0.225 0.000 0.862 197 Q CB -1.525 27.308 28.738 0.158 0.000 0.915 197 Q HN 0.252 nan 8.270 nan 0.000 0.416 202 W N 2.282 123.565 121.300 -0.028 0.000 2.317 202 W HA -0.169 4.491 4.660 -0.000 0.000 0.318 202 W C 1.941 178.408 176.519 -0.087 0.000 1.227 202 W CA 2.610 59.921 57.345 -0.056 0.000 1.269 202 W CB -0.125 29.310 29.460 -0.041 0.000 1.155 202 W HN 0.494 nan 8.180 nan 0.000 0.484 203 N N -0.254 118.637 118.700 0.319 0.000 2.289 203 N HA -0.134 4.606 4.740 -0.000 0.000 0.184 203 N C 1.810 177.322 175.510 0.002 0.000 1.016 203 N CA 1.343 54.498 53.050 0.174 0.000 0.872 203 N CB -0.596 38.058 38.487 0.278 0.000 0.973 203 N HN 0.322 nan 8.380 nan 0.000 0.433 204 G N 1.440 110.243 108.800 0.004 0.000 2.418 204 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 204 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 204 G C 1.395 176.251 174.900 -0.074 0.000 1.158 204 G CA 0.504 45.597 45.100 -0.011 0.000 0.771 204 G HN 0.504 nan 8.290 nan 0.000 0.545 205 R N 0.060 120.459 120.500 -0.169 0.000 2.466 205 R HA 0.640 4.980 4.340 -0.000 0.000 0.279 205 R C 0.709 176.790 176.300 -0.365 0.000 0.976 205 R CA 0.157 56.129 56.100 -0.213 0.000 1.081 205 R CB 0.132 30.315 30.300 -0.196 0.000 1.215 205 R HN 0.166 nan 8.270 nan 0.000 0.546 206 A N 1.607 124.132 122.820 -0.492 0.000 2.462 206 A HA 0.331 4.651 4.320 -0.000 0.000 0.243 206 A C 0.376 177.727 177.584 -0.389 0.000 1.076 206 A CA 0.327 51.897 52.037 -0.779 0.000 0.773 206 A CB 0.357 18.588 19.000 -1.281 0.000 1.010 206 A HN 0.558 nan 8.150 nan 0.000 0.493 207 T N -0.679 113.617 114.554 -0.431 0.000 2.864 207 T HA 0.640 4.990 4.350 -0.000 0.000 0.289 207 T C -2.428 172.107 174.700 -0.275 0.000 1.082 207 T CA -1.569 60.367 62.100 -0.272 0.000 1.009 207 T CB 1.472 70.199 68.868 -0.234 0.000 1.234 207 T HN 0.189 nan 8.240 nan 0.000 0.526 208 P HA -0.031 nan 4.420 nan 0.000 0.216 208 P C 1.633 178.896 177.300 -0.062 0.000 1.153 208 P CA 1.725 64.613 63.100 -0.353 0.000 0.858 208 P CB -0.282 31.142 31.700 -0.460 0.000 0.789 209 A N -0.696 122.065 122.820 -0.099 0.000 1.969 209 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 209 A C 2.342 179.918 177.584 -0.014 0.000 1.169 209 A CA 1.532 53.547 52.037 -0.037 0.000 0.635 209 A CB -1.242 17.725 19.000 -0.054 0.000 0.810 209 A HN 0.183 nan 8.150 nan 0.000 0.445 210 Q N -1.554 118.175 119.800 -0.117 0.000 2.083 210 Q HA -0.080 4.260 4.340 -0.000 0.000 0.198 210 Q C 1.687 177.706 176.000 0.031 0.000 0.969 210 Q CA 1.331 57.042 55.803 -0.153 0.000 0.838 210 Q CB -0.167 28.236 28.738 -0.557 0.000 0.900 210 Q HN 0.715 nan 8.270 nan 0.000 0.436 211 F N -0.021 119.983 119.950 0.089 0.000 2.134 211 F HA -0.151 4.376 4.527 -0.000 0.000 0.299 211 F C 2.315 178.215 175.800 0.167 0.000 1.097 211 F CA 0.742 58.886 58.000 0.239 0.000 1.264 211 F CB -0.186 38.926 39.000 0.187 0.000 1.001 211 F HN 0.170 nan 8.300 nan 0.000 0.479 212 A N 0.052 123.039 122.820 0.279 0.000 2.070 212 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 212 A C 2.097 179.751 177.584 0.117 0.000 1.159 212 A CA 1.149 53.289 52.037 0.172 0.000 0.656 212 A CB -0.619 18.453 19.000 0.120 0.000 0.800 212 A HN 0.304 nan 8.150 nan 0.000 0.453 213 R N -1.238 119.346 120.500 0.140 0.000 2.316 213 R HA 0.021 4.361 4.340 -0.000 0.000 0.202 213 R C 0.914 177.142 176.300 -0.121 0.000 1.029 213 R CA 0.450 56.606 56.100 0.093 0.000 1.018 213 R CB -0.185 30.272 30.300 0.261 0.000 0.888 213 R HN 0.378 nan 8.270 nan 0.000 0.471 214 L N -0.480 120.699 121.223 -0.073 0.000 2.477 214 L HA 0.145 4.485 4.340 -0.000 0.000 0.220 214 L C 2.190 178.965 176.870 -0.158 0.000 1.106 214 L CA 0.808 55.503 54.840 -0.241 0.000 0.851 214 L CB -0.446 41.557 42.059 -0.093 0.000 0.994 214 L HN 0.041 nan 8.230 nan 0.000 0.462 215 A N 1.245 124.033 122.820 -0.054 0.000 1.903 215 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 215 A C -0.115 177.423 177.584 -0.078 0.000 1.191 215 A CA 2.175 54.190 52.037 -0.037 0.000 0.638 215 A CB -1.943 17.065 19.000 0.014 0.000 0.823 215 A HN 0.372 nan 8.150 nan 0.000 0.451 216 P HA -0.107 nan 4.420 nan 0.000 0.220 216 P C 1.459 178.697 177.300 -0.103 0.000 1.148 216 P CA 0.845 63.900 63.100 -0.076 0.000 0.803 216 P CB -0.187 31.481 31.700 -0.052 0.000 0.782 217 L N -0.917 120.204 121.223 -0.169 0.000 2.156 217 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 217 L C 2.621 179.417 176.870 -0.124 0.000 1.095 217 L CA 0.950 55.691 54.840 -0.166 0.000 0.770 217 L CB -0.801 41.099 42.059 -0.265 0.000 0.914 217 L HN -0.152 nan 8.230 nan 0.000 0.439 218 V N 0.058 119.894 119.914 -0.129 0.000 2.358 218 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 218 V C 2.401 178.399 176.094 -0.161 0.000 1.047 218 V CA 1.369 63.590 62.300 -0.132 0.000 1.035 218 V CB -0.280 31.466 31.823 -0.128 0.000 0.658 218 V HN 0.324 nan 8.190 nan 0.000 0.452 219 L N 0.756 121.889 121.223 -0.150 0.000 2.012 219 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 219 L C 2.784 179.634 176.870 -0.034 0.000 1.073 219 L CA 2.102 56.862 54.840 -0.133 0.000 0.748 219 L CB -0.705 41.316 42.059 -0.063 0.000 0.891 219 L HN 0.562 nan 8.230 nan 0.000 0.431 220 S N -0.154 115.534 115.700 -0.020 0.000 2.355 220 S HA -0.140 4.330 4.470 -0.000 0.000 0.222 220 S C 2.143 176.755 174.600 0.020 0.000 1.031 220 S CA 0.793 59.003 58.200 0.016 0.000 0.993 220 S CB -0.592 62.611 63.200 0.005 0.000 0.859 220 S HN 0.358 nan 8.310 nan 0.000 0.453 221 A N 2.051 124.863 122.820 -0.012 0.000 2.015 221 A HA 0.369 4.689 4.320 -0.000 0.000 0.219 221 A C 2.453 180.047 177.584 0.018 0.000 1.163 221 A CA 1.459 53.494 52.037 -0.003 0.000 0.646 221 A CB -1.350 17.634 19.000 -0.027 0.000 0.806 221 A HN 0.842 nan 8.150 nan 0.000 0.448 222 A N 0.013 122.830 122.820 -0.005 0.000 2.024 222 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 222 A C 2.129 179.850 177.584 0.228 0.000 1.164 222 A CA 1.509 53.568 52.037 0.038 0.000 0.643 222 A CB -0.427 18.425 19.000 -0.247 0.000 0.806 222 A HN 0.576 nan 8.150 nan 0.000 0.451 223 R N -0.889 119.741 120.500 0.215 0.000 2.299 223 R HA 0.034 4.374 4.340 -0.000 0.000 0.197 223 R C 1.316 177.684 176.300 0.113 0.000 0.971 223 R CA 1.143 57.359 56.100 0.194 0.000 1.030 223 R CB 0.035 30.431 30.300 0.161 0.000 0.932 223 R HN 0.604 nan 8.270 nan 0.000 0.477 224 V N -4.358 115.609 119.914 0.088 0.000 3.497 224 V HA 0.238 4.358 4.120 -0.000 0.000 0.272 224 V C -0.127 175.999 176.094 0.052 0.000 1.474 224 V CA -0.285 62.051 62.300 0.060 0.000 1.025 224 V CB 0.803 32.653 31.823 0.045 0.000 0.820 224 V HN -0.131 nan 8.190 nan 0.000 0.437 225 D N 1.218 121.651 120.400 0.055 0.000 2.440 225 D HA 0.471 5.111 4.640 -0.000 0.000 0.239 225 D C -2.155 174.175 176.300 0.049 0.000 1.084 225 D CA -2.005 52.020 54.000 0.040 0.000 0.843 225 D CB 2.506 43.320 40.800 0.023 0.000 1.097 225 D HN 0.020 nan 8.370 nan 0.000 0.531 226 P HA -0.089 nan 4.420 nan 0.000 0.219 226 P C 0.999 178.326 177.300 0.044 0.000 1.146 226 P CA 0.786 63.919 63.100 0.055 0.000 0.808 226 P CB 0.543 32.266 31.700 0.039 0.000 0.779 227 E N -0.350 119.864 120.200 0.023 0.000 2.072 227 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 227 E C 2.051 178.654 176.600 0.005 0.000 0.985 227 E CA 1.431 57.839 56.400 0.014 0.000 0.801 227 E CB -0.720 28.984 29.700 0.006 0.000 0.750 227 E HN 0.192 nan 8.360 nan 0.000 0.452 228 A N 1.492 124.306 122.820 -0.010 0.000 1.929 228 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 228 A C 1.922 179.459 177.584 -0.079 0.000 1.176 228 A CA 1.763 53.767 52.037 -0.055 0.000 0.628 228 A CB -0.507 18.451 19.000 -0.070 0.000 0.816 228 A HN 0.217 nan 8.150 nan 0.000 0.444 229 D N -0.068 120.334 120.400 0.004 0.000 2.149 229 D HA -0.064 4.576 4.640 -0.000 0.000 0.198 229 D C 1.950 178.316 176.300 0.109 0.000 0.990 229 D CA 1.558 55.617 54.000 0.100 0.000 0.839 229 D CB -0.131 40.815 40.800 0.243 0.000 0.948 229 D HN 0.344 nan 8.370 nan 0.000 0.460 230 A N -0.042 122.831 122.820 0.088 0.000 1.930 230 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 230 A C 2.349 180.004 177.584 0.118 0.000 1.175 230 A CA 0.839 52.939 52.037 0.105 0.000 0.627 230 A CB -0.685 18.366 19.000 0.086 0.000 0.815 230 A HN 0.357 nan 8.150 nan 0.000 0.443 231 L N -1.140 120.136 121.223 0.088 0.000 2.017 231 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 231 L C 2.473 179.429 176.870 0.143 0.000 1.073 231 L CA 0.818 55.764 54.840 0.176 0.000 0.745 231 L CB -0.604 41.504 42.059 0.082 0.000 0.894 231 L HN 0.288 nan 8.230 nan 0.000 0.432 232 L N 0.147 121.328 121.223 -0.069 0.000 2.046 232 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 232 L C 2.778 179.666 176.870 0.029 0.000 1.077 232 L CA 1.718 56.423 54.840 -0.226 0.000 0.747 232 L CB -0.952 40.548 42.059 -0.933 0.000 0.896 232 L HN 0.267 nan 8.230 nan 0.000 0.432 233 R N -0.827 119.766 120.500 0.155 0.000 2.081 233 R HA -0.232 4.108 4.340 -0.000 0.000 0.235 233 R C 2.230 178.608 176.300 0.130 0.000 1.131 233 R CA 1.617 57.847 56.100 0.218 0.000 0.960 233 R CB -0.248 30.187 30.300 0.224 0.000 0.856 233 R HN 0.297 nan 8.270 nan 0.000 0.436 234 Q N 0.617 120.480 119.800 0.105 0.000 2.119 234 Q HA -0.031 4.309 4.340 -0.000 0.000 0.201 234 Q C 1.941 177.872 176.000 -0.115 0.000 0.972 234 Q CA 2.119 57.949 55.803 0.045 0.000 0.847 234 Q CB -0.297 28.536 28.738 0.159 0.000 0.903 234 Q HN 0.475 nan 8.270 nan 0.000 0.433 235 A N -0.189 122.543 122.820 -0.145 0.000 1.902 235 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 235 A C 2.290 179.824 177.584 -0.083 0.000 1.181 235 A CA 1.659 53.549 52.037 -0.245 0.000 0.623 235 A CB -1.437 17.483 19.000 -0.133 0.000 0.818 235 A HN 0.551 nan 8.150 nan 0.000 0.443 236 G N -0.313 108.509 108.800 0.037 0.000 2.446 236 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 236 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 236 G C 1.417 176.373 174.900 0.094 0.000 1.168 236 G CA 1.049 46.217 45.100 0.112 0.000 0.771 236 G HN 0.672 nan 8.290 nan 0.000 0.551 237 E N 0.527 120.779 120.200 0.087 0.000 2.077 237 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 237 E C 2.121 178.736 176.600 0.025 0.000 0.989 237 E CA 1.063 57.533 56.400 0.117 0.000 0.800 237 E CB -0.083 29.670 29.700 0.088 0.000 0.746 237 E HN 0.279 nan 8.360 nan 0.000 0.452 238 D N 0.565 120.921 120.400 -0.074 0.000 2.144 238 D HA -0.114 4.526 4.640 -0.000 0.000 0.199 238 D C 1.903 178.140 176.300 -0.105 0.000 0.984 238 D CA 1.184 55.104 54.000 -0.134 0.000 0.834 238 D CB -0.205 40.430 40.800 -0.274 0.000 0.955 238 D HN 0.162 nan 8.370 nan 0.000 0.465 239 A N 0.563 123.337 122.820 -0.077 0.000 1.877 239 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 239 A C 2.121 179.574 177.584 -0.217 0.000 1.186 239 A CA 1.235 53.240 52.037 -0.053 0.000 0.620 239 A CB -1.121 17.926 19.000 0.078 0.000 0.822 239 A HN 0.317 nan 8.150 nan 0.000 0.443 240 W N 0.796 121.735 121.300 -0.600 0.000 2.338 240 W HA -0.133 4.527 4.660 -0.000 0.000 0.304 240 W C 2.523 178.750 176.519 -0.485 0.000 1.212 240 W CA 1.462 58.242 57.345 -0.942 0.000 1.264 240 W CB -0.735 28.362 29.460 -0.606 0.000 1.142 240 W HN 0.393 nan 8.180 nan 0.000 0.512 241 A N 0.243 122.970 122.820 -0.154 0.000 1.940 241 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 241 A C 2.000 179.505 177.584 -0.131 0.000 1.176 241 A CA 1.980 53.898 52.037 -0.198 0.000 0.631 241 A CB -0.882 18.033 19.000 -0.141 0.000 0.814 241 A HN 0.202 nan 8.150 nan 0.000 0.446 242 I N 0.000 120.518 120.570 -0.087 0.000 2.142 242 I HA -0.259 3.911 4.170 -0.000 0.000 0.240 242 I C 2.986 179.099 176.117 -0.007 0.000 1.078 242 I CA 1.540 62.825 61.300 -0.025 0.000 1.343 242 I CB -1.701 36.300 38.000 0.002 0.000 1.046 242 I HN 0.369 nan 8.210 nan 0.000 0.405 243 A N 0.707 123.516 122.820 -0.019 0.000 1.908 243 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 243 A C 2.359 179.971 177.584 0.046 0.000 1.181 243 A CA 1.366 53.443 52.037 0.067 0.000 0.627 243 A CB -0.472 18.614 19.000 0.144 0.000 0.818 243 A HN 0.252 nan 8.150 nan 0.000 0.445 244 R N -0.411 120.051 120.500 -0.063 0.000 2.148 244 R HA -0.016 4.324 4.340 -0.000 0.000 0.227 244 R C 2.302 178.570 176.300 -0.053 0.000 1.103 244 R CA 1.251 57.291 56.100 -0.099 0.000 0.983 244 R CB -1.114 29.000 30.300 -0.311 0.000 0.874 244 R HN 0.551 nan 8.270 nan 0.000 0.451 245 A N 0.719 123.515 122.820 -0.040 0.000 1.969 245 A HA -0.052 4.267 4.320 -0.000 0.000 0.218 245 A C 2.218 179.829 177.584 0.046 0.000 1.169 245 A CA 0.919 52.952 52.037 -0.007 0.000 0.635 245 A CB -0.316 18.686 19.000 0.004 0.000 0.810 245 A HN 0.200 nan 8.150 nan 0.000 0.445 246 L N -1.404 119.868 121.223 0.081 0.000 2.341 246 L HA 0.084 4.424 4.340 -0.000 0.000 0.214 246 L C 0.311 177.315 176.870 0.224 0.000 1.115 246 L CA 0.683 55.622 54.840 0.165 0.000 0.820 246 L CB 0.093 42.232 42.059 0.133 0.000 0.944 246 L HN 0.306 nan 8.230 nan 0.000 0.452 247 D N -0.735 119.751 120.400 0.143 0.000 2.668 247 D HA 0.119 4.759 4.640 -0.000 0.000 0.247 247 D C -1.799 174.550 176.300 0.081 0.000 1.268 247 D CA -1.453 52.635 54.000 0.146 0.000 0.842 247 D CB 1.038 41.932 40.800 0.158 0.000 1.399 247 D HN -0.191 nan 8.370 nan 0.000 0.530 248 P HA -0.160 nan 4.420 nan 0.000 0.221 248 P C 0.484 177.791 177.300 0.012 0.000 1.145 248 P CA 1.032 64.131 63.100 -0.001 0.000 0.795 248 P CB 0.414 32.102 31.700 -0.019 0.000 0.775 249 Q N -0.463 119.359 119.800 0.037 0.000 2.172 249 Q HA 0.092 4.432 4.340 -0.000 0.000 0.217 249 Q C -0.461 175.580 176.000 0.069 0.000 0.832 249 Q CA -0.364 55.465 55.803 0.042 0.000 1.010 249 Q CB 0.112 28.868 28.738 0.030 0.000 1.133 249 Q HN 0.122 nan 8.270 nan 0.000 0.489 250 D N 1.371 121.828 120.400 0.095 0.000 2.697 250 D HA -0.205 4.435 4.640 -0.000 0.000 0.235 250 D C 0.223 176.574 176.300 0.086 0.000 1.167 250 D CA 0.955 55.026 54.000 0.119 0.000 0.656 250 D CB -0.730 40.158 40.800 0.146 0.000 1.025 250 D HN 0.540 nan 8.370 nan 0.000 0.419 251 E N -0.753 119.493 120.200 0.077 0.000 2.250 251 E HA 0.076 4.426 4.350 -0.000 0.000 0.192 251 E C 1.008 177.632 176.600 0.040 0.000 0.986 251 E CA 0.412 56.847 56.400 0.057 0.000 0.849 251 E CB 0.461 30.198 29.700 0.061 0.000 0.797 251 E HN 0.388 nan 8.360 nan 0.000 0.482 252 L N 1.357 122.603 121.223 0.040 0.000 2.352 252 L HA 0.401 4.741 4.340 -0.000 0.000 0.269 252 L C -2.282 174.557 176.870 -0.052 0.000 1.034 252 L CA -2.484 52.343 54.840 -0.022 0.000 0.806 252 L CB 0.526 42.562 42.059 -0.038 0.000 1.244 252 L HN -0.237 nan 8.230 nan 0.000 0.447 253 P HA 0.194 nan 4.420 nan 0.000 0.272 253 P C -1.170 176.071 177.300 -0.097 0.000 1.223 253 P CA -0.198 62.810 63.100 -0.154 0.000 0.784 253 P CB 0.904 32.427 31.700 -0.294 0.000 0.923 254 V N 1.221 121.178 119.914 0.072 0.000 2.760 254 V HA 0.718 4.838 4.120 -0.000 0.000 0.309 254 V C -0.389 175.789 176.094 0.140 0.000 1.077 254 V CA -0.676 61.722 62.300 0.163 0.000 0.910 254 V CB 1.903 33.819 31.823 0.155 0.000 1.008 254 V HN 0.695 nan 8.190 nan 0.000 0.424 255 A N 4.515 127.420 122.820 0.140 0.000 2.371 255 A HA 0.855 5.175 4.320 -0.000 0.000 0.311 255 A C -1.172 176.409 177.584 -0.004 0.000 1.068 255 A CA -0.548 51.491 52.037 0.003 0.000 0.744 255 A CB 1.547 20.483 19.000 -0.106 0.000 1.239 255 A HN 0.855 nan 8.150 nan 0.000 0.435 256 L N 2.752 123.950 121.223 -0.042 0.000 2.264 256 L HA 0.416 4.756 4.340 -0.000 0.000 0.287 256 L C -0.953 175.909 176.870 -0.014 0.000 1.039 256 L CA -0.435 54.403 54.840 -0.004 0.000 0.829 256 L CB 0.197 42.236 42.059 -0.034 0.000 1.211 256 L HN 0.807 nan 8.230 nan 0.000 0.427 257 C N 3.437 122.735 119.300 -0.003 0.000 2.366 257 C HA 0.938 5.398 4.460 -0.000 0.000 0.345 257 C C 0.645 175.634 174.990 -0.002 0.000 1.209 257 C CA -0.292 58.715 59.018 -0.019 0.000 2.050 257 C CB 0.501 28.219 27.740 -0.036 0.000 2.359 257 C HN 1.052 nan 8.230 nan 0.000 0.527 258 G N 1.383 110.179 108.800 -0.007 0.000 2.640 258 G HA2 0.335 4.295 3.960 -0.000 0.000 0.686 258 G HA3 0.335 4.295 3.960 -0.000 0.000 0.686 258 G C 0.428 175.333 174.900 0.008 0.000 1.229 258 G CA -0.147 44.954 45.100 0.002 0.000 0.796 258 G HN 1.243 nan 8.290 nan 0.000 0.654 259 G N 0.037 108.842 108.800 0.009 0.000 2.422 259 G HA2 0.008 3.968 3.960 -0.000 0.000 0.218 259 G HA3 0.008 3.968 3.960 -0.000 0.000 0.218 259 G C 1.807 176.721 174.900 0.024 0.000 1.146 259 G CA 1.514 46.623 45.100 0.014 0.000 0.769 259 G HN 1.106 nan 8.290 nan 0.000 0.547 260 L N 1.385 122.625 121.223 0.028 0.000 2.046 260 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 260 L C 2.730 179.626 176.870 0.044 0.000 1.077 260 L CA 2.304 57.165 54.840 0.034 0.000 0.747 260 L CB -1.275 40.807 42.059 0.037 0.000 0.896 260 L HN 0.291 nan 8.230 nan 0.000 0.432 261 G N -0.617 108.209 108.800 0.042 0.000 2.442 261 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.219 261 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.219 261 G C 1.397 176.327 174.900 0.050 0.000 1.141 261 G CA 0.680 45.811 45.100 0.051 0.000 0.763 261 G HN 0.567 nan 8.290 nan 0.000 0.554 262 Q N 0.145 119.967 119.800 0.036 0.000 2.123 262 Q HA 0.131 4.471 4.340 -0.000 0.000 0.199 262 Q C 2.910 178.947 176.000 0.062 0.000 0.966 262 Q CA 1.059 56.882 55.803 0.033 0.000 0.845 262 Q CB -0.198 28.551 28.738 0.018 0.000 0.907 262 Q HN 0.471 nan 8.270 nan 0.000 0.439 263 A N 0.672 123.535 122.820 0.071 0.000 2.066 263 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 263 A C 1.870 179.563 177.584 0.182 0.000 1.157 263 A CA 0.710 52.807 52.037 0.101 0.000 0.670 263 A CB -0.252 18.787 19.000 0.065 0.000 0.804 263 A HN 0.286 nan 8.150 nan 0.000 0.453 264 L N -0.275 121.052 121.223 0.172 0.000 2.558 264 L HA -0.046 4.294 4.340 -0.000 0.000 0.225 264 L C 2.536 179.659 176.870 0.421 0.000 1.128 264 L CA 0.562 55.575 54.840 0.289 0.000 0.868 264 L CB -0.250 41.897 42.059 0.147 0.000 1.006 264 L HN 0.581 nan 8.230 nan 0.000 0.454 265 R N -0.509 120.122 120.500 0.218 0.000 2.134 265 R HA -0.257 4.083 4.340 -0.000 0.000 0.248 265 R C 1.172 177.491 176.300 0.032 0.000 1.143 265 R CA 2.195 58.354 56.100 0.099 0.000 0.957 265 R CB -0.841 29.473 30.300 0.024 0.000 0.867 265 R HN 0.180 nan 8.270 nan 0.000 0.441 266 D N -0.378 119.975 120.400 -0.078 0.000 2.350 266 D HA -0.107 4.533 4.640 -0.000 0.000 0.216 266 D C 0.681 176.638 176.300 -0.573 0.000 0.968 266 D CA 0.917 54.659 54.000 -0.431 0.000 0.894 266 D CB -0.112 40.273 40.800 -0.693 0.000 0.909 266 D HN 0.537 nan 8.370 nan 0.000 0.520 267 W N -0.165 121.138 121.300 0.005 0.000 3.127 267 W HA 0.304 4.964 4.660 -0.000 0.000 0.344 267 W C -0.003 176.528 176.519 0.019 0.000 1.151 267 W CA -0.700 56.654 57.345 0.016 0.000 1.765 267 W CB -0.361 29.117 29.460 0.030 0.000 1.085 267 W HN -0.230 nan 8.180 nan 0.000 0.596 268 L N 2.832 124.156 121.223 0.169 0.000 2.397 268 L HA 0.336 4.676 4.340 -0.000 0.000 0.271 268 L C -1.888 174.993 176.870 0.018 0.000 1.148 268 L CA -2.146 52.772 54.840 0.129 0.000 0.825 268 L CB -0.025 42.092 42.059 0.097 0.000 1.117 268 L HN -0.348 nan 8.230 nan 0.000 0.456 269 P HA 0.059 nan 4.420 nan 0.000 0.264 269 P C -1.998 175.141 177.300 -0.270 0.000 1.193 269 P CA -0.772 62.213 63.100 -0.191 0.000 0.763 269 P CB 0.224 31.656 31.700 -0.447 0.000 0.810 270 P HA -0.221 nan 4.420 nan 0.000 0.216 270 P C 1.525 178.699 177.300 -0.210 0.000 1.154 270 P CA 2.056 65.056 63.100 -0.166 0.000 0.865 270 P CB -0.307 31.330 31.700 -0.105 0.000 0.789 271 G N -2.085 106.550 108.800 -0.274 0.000 2.471 271 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 271 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 271 G C 1.222 175.954 174.900 -0.279 0.000 1.125 271 G CA 0.175 45.142 45.100 -0.221 0.000 0.775 271 G HN 0.220 nan 8.290 nan 0.000 0.548 272 F N 0.709 120.191 119.950 -0.779 0.000 2.317 272 F HA 0.323 4.850 4.527 -0.000 0.000 0.290 272 F C 2.445 178.050 175.800 -0.324 0.000 1.075 272 F CA 0.418 58.002 58.000 -0.694 0.000 1.380 272 F CB -0.222 38.060 39.000 -1.196 0.000 1.093 272 F HN 0.041 nan 8.300 nan 0.000 0.524 273 R N 0.860 121.121 120.500 -0.400 0.000 2.091 273 R HA -0.223 4.117 4.340 -0.000 0.000 0.238 273 R C 2.321 178.450 176.300 -0.285 0.000 1.136 273 R CA 2.080 57.953 56.100 -0.378 0.000 0.959 273 R CB -0.484 29.683 30.300 -0.221 0.000 0.856 273 R HN 0.607 nan 8.270 nan 0.000 0.437 274 Q N -0.182 119.496 119.800 -0.203 0.000 2.234 274 Q HA -0.189 4.151 4.340 -0.000 0.000 0.206 274 Q C 1.376 177.304 176.000 -0.121 0.000 0.980 274 Q CA 1.537 57.260 55.803 -0.133 0.000 0.869 274 Q CB -0.182 28.502 28.738 -0.091 0.000 0.912 274 Q HN 0.325 nan 8.270 nan 0.000 0.436 275 R N 0.327 120.737 120.500 -0.150 0.000 2.317 275 R HA 0.283 4.623 4.340 -0.000 0.000 0.208 275 R C 0.129 176.348 176.300 -0.136 0.000 0.914 275 R CA -0.218 55.822 56.100 -0.101 0.000 1.060 275 R CB 0.176 30.461 30.300 -0.026 0.000 1.015 275 R HN 0.207 nan 8.270 nan 0.000 0.498 276 L N 1.435 122.521 121.223 -0.227 0.000 2.456 276 L HA 0.151 4.491 4.340 -0.000 0.000 0.272 276 L C -0.040 176.768 176.870 -0.103 0.000 1.189 276 L CA -0.055 54.662 54.840 -0.204 0.000 0.846 276 L CB 0.820 42.712 42.059 -0.278 0.000 1.111 276 L HN -0.186 nan 8.230 nan 0.000 0.475 277 V N 1.742 121.624 119.914 -0.053 0.000 2.823 277 V HA 0.548 4.668 4.120 -0.000 0.000 0.312 277 V C 0.214 176.291 176.094 -0.029 0.000 1.072 277 V CA -0.901 61.387 62.300 -0.020 0.000 0.937 277 V CB 1.925 33.767 31.823 0.033 0.000 1.013 277 V HN 0.896 nan 8.190 nan 0.000 0.430 278 A N 5.502 128.302 122.820 -0.034 0.000 2.462 278 A HA 0.598 4.918 4.320 -0.000 0.000 0.243 278 A C -2.017 175.531 177.584 -0.060 0.000 1.076 278 A CA -0.888 51.121 52.037 -0.047 0.000 0.773 278 A CB -0.237 18.739 19.000 -0.040 0.000 1.010 278 A HN 0.651 nan 8.150 nan 0.000 0.493 279 P HA 0.103 nan 4.420 nan 0.000 0.271 279 P C -0.062 177.179 177.300 -0.098 0.000 1.216 279 P CA -0.008 63.003 63.100 -0.147 0.000 0.776 279 P CB 0.879 32.481 31.700 -0.163 0.000 0.881 280 Q N 1.118 120.861 119.800 -0.096 0.000 2.123 280 Q HA 0.097 4.437 4.340 -0.000 0.000 0.199 280 Q C 1.153 177.119 176.000 -0.058 0.000 0.966 280 Q CA 1.146 56.916 55.803 -0.055 0.000 0.845 280 Q CB -0.029 28.689 28.738 -0.033 0.000 0.907 280 Q HN 0.682 nan 8.270 nan 0.000 0.439 281 G N 0.541 109.293 108.800 -0.081 0.000 2.695 281 G HA2 0.350 4.310 3.960 -0.000 0.000 0.290 281 G HA3 0.350 4.310 3.960 -0.000 0.000 0.290 281 G C -1.691 173.155 174.900 -0.089 0.000 1.410 281 G CA -0.651 44.406 45.100 -0.071 0.000 0.844 281 G HN 0.074 nan 8.290 nan 0.000 0.478 282 D N -0.969 119.385 120.400 -0.077 0.000 2.451 282 D HA 0.347 4.987 4.640 -0.000 0.000 0.259 282 D C 1.584 177.827 176.300 -0.096 0.000 1.201 282 D CA 0.119 54.070 54.000 -0.082 0.000 1.028 282 D CB 0.895 41.656 40.800 -0.065 0.000 1.095 282 D HN 0.257 nan 8.370 nan 0.000 0.539 283 S N -0.782 114.861 115.700 -0.095 0.000 2.359 283 S HA -0.206 4.264 4.470 -0.000 0.000 0.224 283 S C 2.038 176.574 174.600 -0.107 0.000 1.035 283 S CA 1.709 59.846 58.200 -0.105 0.000 1.018 283 S CB -0.957 62.185 63.200 -0.095 0.000 0.876 283 S HN 0.603 nan 8.310 nan 0.000 0.448 284 A N 0.491 123.251 122.820 -0.099 0.000 1.940 284 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 284 A C 2.105 179.614 177.584 -0.125 0.000 1.176 284 A CA 2.120 54.093 52.037 -0.107 0.000 0.631 284 A CB -0.953 17.990 19.000 -0.095 0.000 0.814 284 A HN 0.648 nan 8.150 nan 0.000 0.446 285 Q N -0.402 119.331 119.800 -0.112 0.000 2.046 285 Q HA -0.010 4.330 4.340 -0.000 0.000 0.200 285 Q C 2.007 177.936 176.000 -0.119 0.000 0.975 285 Q CA 2.015 57.749 55.803 -0.114 0.000 0.836 285 Q CB -0.877 27.814 28.738 -0.079 0.000 0.896 285 Q HN 0.501 nan 8.270 nan 0.000 0.428 286 G N -0.108 108.618 108.800 -0.123 0.000 2.442 286 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.219 286 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.219 286 G C 1.454 176.275 174.900 -0.132 0.000 1.141 286 G CA 0.902 45.917 45.100 -0.142 0.000 0.763 286 G HN 0.514 nan 8.290 nan 0.000 0.554 287 A N 0.480 123.227 122.820 -0.120 0.000 1.933 287 A HA 0.095 4.415 4.320 -0.000 0.000 0.218 287 A C 2.420 179.945 177.584 -0.097 0.000 1.175 287 A CA 1.199 53.175 52.037 -0.101 0.000 0.628 287 A CB -0.342 18.594 19.000 -0.107 0.000 0.814 287 A HN 0.372 nan 8.150 nan 0.000 0.444 288 L N -1.100 120.048 121.223 -0.123 0.000 2.046 288 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 288 L C 2.298 179.123 176.870 -0.075 0.000 1.077 288 L CA 0.794 55.560 54.840 -0.124 0.000 0.747 288 L CB -0.509 41.429 42.059 -0.203 0.000 0.896 288 L HN 0.292 nan 8.230 nan 0.000 0.432 289 L N -0.608 120.570 121.223 -0.075 0.000 2.191 289 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 289 L C 2.327 179.177 176.870 -0.033 0.000 1.103 289 L CA 1.448 56.257 54.840 -0.052 0.000 0.769 289 L CB -0.745 41.271 42.059 -0.071 0.000 0.908 289 L HN 0.182 nan 8.230 nan 0.000 0.438 290 L N -1.216 119.986 121.223 -0.034 0.000 2.081 290 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 290 L C 2.286 179.166 176.870 0.017 0.000 1.080 290 L CA 1.162 56.007 54.840 0.009 0.000 0.754 290 L CB -0.348 41.719 42.059 0.015 0.000 0.893 290 L HN 0.295 nan 8.230 nan 0.000 0.433 291 L N -1.044 120.181 121.223 0.003 0.000 2.291 291 L HA -0.145 4.195 4.340 -0.000 0.000 0.214 291 L C 1.727 178.609 176.870 0.020 0.000 1.120 291 L CA 0.479 55.328 54.840 0.014 0.000 0.799 291 L CB -0.285 41.780 42.059 0.010 0.000 0.925 291 L HN 0.309 nan 8.230 nan 0.000 0.446 292 Q N 0.642 120.450 119.800 0.015 0.000 2.228 292 Q HA 0.218 4.558 4.340 -0.000 0.000 0.211 292 Q C 0.527 176.542 176.000 0.024 0.000 0.890 292 Q CA 0.106 55.920 55.803 0.018 0.000 0.953 292 Q CB 0.137 28.883 28.738 0.012 0.000 1.053 292 Q HN 0.491 nan 8.270 nan 0.000 0.471 293 R N 1.108 121.626 120.500 0.031 0.000 2.795 293 R HA 0.639 4.979 4.340 -0.000 0.000 0.268 293 R C -2.838 173.488 176.300 0.043 0.000 1.041 293 R CA -1.318 54.806 56.100 0.040 0.000 0.927 293 R CB -0.857 29.474 30.300 0.053 0.000 1.235 293 R HN 0.019 nan 8.270 nan 0.000 0.463 294 P HA 0.450 nan 4.420 nan 0.000 0.272 294 P C -0.036 177.287 177.300 0.038 0.000 1.240 294 P CA 0.348 63.472 63.100 0.040 0.000 0.791 294 P CB 0.870 32.593 31.700 0.038 0.000 0.978 295 S N 0.000 115.719 115.700 0.031 0.000 2.498 295 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 295 S CA 0.000 58.214 58.200 0.024 0.000 1.107 295 S CB 0.000 63.218 63.200 0.029 0.000 0.593 295 S HN 0.000 nan 8.310 nan 0.000 0.517