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 3l1a_1_B DATA FIRST_RESID 20 DATA SEQUENCE LIGAGSGWRQ LDVVAQTGST NADLLARAAS GADIDGVVLI AXXXXXXXXX DATA SEQUENCE XXXXXXXXXX AQIILSVGVR VVDVPVQAWG WLSLAAGLAV LDSVAPLIAV DATA SEQUENCE PPAETGLKWP NDVLARGGKL AGILAEVAQP FVVLGVGLNV TQAPEEVDPD DATA SEQUENCE ATSLLDLGVA APDRNRIASR LLRELEARII QWRNANPQLA ADYRARSLTI DATA SEQUENCE GSRVRVELPG GQDVVGIARD IDDQGRLCLD VGGRTVVVSA GDVVHLR 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 20 L HA 0.000 nan 4.340 nan 0.000 0.249 20 L C 0.000 176.873 176.870 0.005 0.000 1.165 20 L CA 0.000 54.843 54.840 0.006 0.000 0.813 20 L CB 0.000 42.063 42.059 0.007 0.000 0.961 21 I N 2.622 123.189 120.570 -0.006 0.000 2.191 21 I HA -0.215 3.956 4.170 0.001 0.000 0.248 21 I C 1.409 177.521 176.117 -0.009 0.000 1.061 21 I CA 2.371 63.662 61.300 -0.016 0.000 1.329 21 I CB -0.271 37.708 38.000 -0.034 0.000 1.024 21 I HN 0.591 nan 8.210 nan 0.000 0.423 22 G N 0.003 108.805 108.800 0.002 0.000 3.418 22 G HA2 0.668 4.629 3.960 0.001 0.000 0.325 22 G HA3 0.668 4.629 3.960 0.001 0.000 0.325 22 G C -0.513 174.423 174.900 0.060 0.000 1.556 22 G CA 0.397 45.517 45.100 0.034 0.000 1.047 22 G HN 0.321 nan 8.290 nan 0.000 0.500 23 A N 1.298 124.154 122.820 0.059 0.000 3.411 23 A HA 0.767 5.087 4.320 0.001 0.000 0.238 23 A C 0.397 178.010 177.584 0.048 0.000 1.140 23 A CA 0.325 52.394 52.037 0.053 0.000 0.980 23 A CB -0.029 18.992 19.000 0.035 0.000 1.371 23 A HN 2.353 nan 8.150 nan 0.000 0.700 24 G N -0.140 108.697 108.800 0.061 0.000 2.907 24 G HA2 0.374 4.335 3.960 0.001 0.000 0.686 24 G HA3 0.374 4.335 3.960 0.001 0.000 0.686 24 G C -0.535 174.421 174.900 0.093 0.000 1.115 24 G CA -0.106 45.053 45.100 0.098 0.000 0.760 24 G HN 1.331 nan 8.290 nan 0.000 0.620 25 S N 0.158 115.919 115.700 0.102 0.000 2.549 25 S HA 1.023 5.493 4.470 0.001 0.000 0.280 25 S C 0.821 175.410 174.600 -0.018 0.000 1.109 25 S CA 1.064 59.289 58.200 0.041 0.000 0.905 25 S CB 1.552 64.754 63.200 0.004 0.000 1.081 25 S HN 2.801 nan 8.310 nan 0.000 0.477 26 G N 1.756 110.517 108.800 -0.065 0.000 2.542 26 G HA2 -0.124 3.837 3.960 0.001 0.000 0.235 26 G HA3 -0.124 3.837 3.960 0.001 0.000 0.235 26 G C -0.568 174.295 174.900 -0.062 0.000 1.286 26 G CA 0.113 45.090 45.100 -0.205 0.000 0.904 26 G HN 1.184 nan 8.290 nan 0.000 0.577 27 W N -1.978 119.326 121.300 0.006 0.000 2.947 27 W HA -0.169 4.492 4.660 0.001 0.000 0.186 27 W C 1.752 178.268 176.519 -0.005 0.000 0.642 27 W CA 1.531 58.874 57.345 -0.002 0.000 0.487 27 W CB -0.774 28.681 29.460 -0.007 0.000 2.518 27 W HN 1.302 nan 8.180 nan 0.000 0.399 28 R N -0.786 119.883 120.500 0.282 0.000 2.532 28 R HA 0.268 4.609 4.340 0.001 0.000 0.312 28 R C -0.094 176.259 176.300 0.089 0.000 0.923 28 R CA -0.177 56.006 56.100 0.138 0.000 1.115 28 R CB 0.932 31.286 30.300 0.089 0.000 1.703 28 R HN 0.497 nan 8.270 nan 0.000 0.498 29 Q N 0.817 120.665 119.800 0.079 0.000 2.386 29 Q HA 0.625 4.965 4.340 0.001 0.000 0.274 29 Q C -2.198 173.779 176.000 -0.037 0.000 1.011 29 Q CA -0.419 55.392 55.803 0.014 0.000 0.867 29 Q CB 2.671 31.407 28.738 -0.003 0.000 1.409 29 Q HN 0.185 nan 8.270 nan 0.000 0.395 30 L N 1.128 122.320 121.223 -0.051 0.000 2.408 30 L HA 0.850 5.190 4.340 0.001 0.000 0.268 30 L C -1.221 175.608 176.870 -0.069 0.000 0.986 30 L CA -0.680 54.107 54.840 -0.088 0.000 0.820 30 L CB 2.032 44.033 42.059 -0.096 0.000 1.303 30 L HN 0.718 nan 8.230 nan 0.000 0.411 31 D N 2.203 122.556 120.400 -0.079 0.000 2.346 31 D HA 0.341 4.981 4.640 0.001 0.000 0.255 31 D C -0.442 175.820 176.300 -0.064 0.000 1.276 31 D CA -0.129 53.834 54.000 -0.062 0.000 0.941 31 D CB 1.958 42.723 40.800 -0.057 0.000 1.199 31 D HN 0.494 nan 8.370 nan 0.000 0.537 32 V N 3.090 122.969 119.914 -0.057 0.000 2.450 32 V HA 0.065 4.186 4.120 0.001 0.000 0.281 32 V C 0.038 176.105 176.094 -0.044 0.000 1.019 32 V CA 0.223 62.491 62.300 -0.053 0.000 1.062 32 V CB 0.270 32.065 31.823 -0.047 0.000 0.979 32 V HN 0.177 nan 8.190 nan 0.000 0.477 33 V N 7.132 127.019 119.914 -0.046 0.000 2.904 33 V HA 0.648 4.769 4.120 0.001 0.000 0.305 33 V C 0.941 177.014 176.094 -0.034 0.000 1.067 33 V CA 0.362 62.640 62.300 -0.038 0.000 1.044 33 V CB 1.077 32.877 31.823 -0.039 0.000 1.050 33 V HN 1.006 nan 8.190 nan 0.000 0.475 34 A N 0.947 123.750 122.820 -0.029 0.000 1.988 34 A HA 0.150 4.471 4.320 0.001 0.000 0.198 34 A C 1.670 179.240 177.584 -0.023 0.000 1.507 34 A CA 0.203 52.225 52.037 -0.025 0.000 0.901 34 A CB -0.043 18.944 19.000 -0.022 0.000 1.007 34 A HN 0.792 nan 8.150 nan 0.000 0.502 35 Q N -0.353 119.434 119.800 -0.022 0.000 1.864 35 Q HA 0.027 4.368 4.340 0.001 0.000 0.219 35 Q C 0.728 176.715 176.000 -0.021 0.000 0.975 35 Q CA 1.192 56.984 55.803 -0.020 0.000 0.862 35 Q CB -0.555 28.173 28.738 -0.017 0.000 0.913 35 Q HN 0.443 nan 8.270 nan 0.000 0.431 36 T N -1.320 113.221 114.554 -0.022 0.000 2.940 36 T HA 0.283 4.633 4.350 0.001 0.000 0.309 36 T C 0.678 175.362 174.700 -0.027 0.000 1.056 36 T CA 1.015 63.101 62.100 -0.023 0.000 1.137 36 T CB 0.409 69.264 68.868 -0.022 0.000 0.976 36 T HN 0.635 nan 8.240 nan 0.000 0.547 37 G N 2.443 111.227 108.800 -0.027 0.000 3.330 37 G HA2 -0.044 3.917 3.960 0.001 0.000 0.197 37 G HA3 -0.044 3.917 3.960 0.001 0.000 0.197 37 G C 0.185 175.070 174.900 -0.025 0.000 1.284 37 G CA 0.345 45.431 45.100 -0.024 0.000 0.921 37 G HN 1.278 nan 8.290 nan 0.000 0.466 38 S N 0.263 115.947 115.700 -0.028 0.000 2.706 38 S HA 0.540 5.011 4.470 0.001 0.000 0.270 38 S C 1.047 175.626 174.600 -0.034 0.000 1.163 38 S CA 1.105 59.287 58.200 -0.029 0.000 1.042 38 S CB 1.114 64.299 63.200 -0.025 0.000 1.079 38 S HN 1.223 nan 8.310 nan 0.000 0.474 39 T N 2.853 117.383 114.554 -0.041 0.000 2.937 39 T HA 0.003 4.353 4.350 0.001 0.000 0.260 39 T C 1.575 176.246 174.700 -0.048 0.000 1.051 39 T CA 0.813 62.883 62.100 -0.049 0.000 1.141 39 T CB -0.465 68.367 68.868 -0.060 0.000 0.879 39 T HN 0.491 nan 8.240 nan 0.000 0.459 40 N N 2.416 121.090 118.700 -0.043 0.000 2.036 40 N HA -0.013 4.728 4.740 0.001 0.000 0.195 40 N C 2.282 177.773 175.510 -0.031 0.000 1.037 40 N CA 1.751 54.779 53.050 -0.037 0.000 0.855 40 N CB -1.024 37.443 38.487 -0.033 0.000 1.033 40 N HN 0.566 nan 8.380 nan 0.000 0.423 41 A N 1.344 124.148 122.820 -0.027 0.000 1.909 41 A HA -0.255 4.066 4.320 0.001 0.000 0.221 41 A C 1.813 179.383 177.584 -0.024 0.000 1.223 41 A CA 2.336 54.361 52.037 -0.022 0.000 0.658 41 A CB -0.851 18.136 19.000 -0.021 0.000 0.831 41 A HN 0.329 nan 8.150 nan 0.000 0.462 42 D N -0.665 119.716 120.400 -0.031 0.000 2.103 42 D HA -0.059 4.582 4.640 0.001 0.000 0.199 42 D C 1.760 178.035 176.300 -0.041 0.000 0.978 42 D CA 1.029 55.008 54.000 -0.034 0.000 0.829 42 D CB -0.392 40.384 40.800 -0.039 0.000 0.981 42 D HN 0.296 nan 8.370 nan 0.000 0.464 43 L N 0.681 121.873 121.223 -0.051 0.000 2.275 43 L HA -0.057 4.284 4.340 0.001 0.000 0.215 43 L C 2.372 179.212 176.870 -0.051 0.000 1.119 43 L CA 0.783 55.583 54.840 -0.067 0.000 0.790 43 L CB -0.477 41.534 42.059 -0.080 0.000 0.919 43 L HN 0.025 nan 8.230 nan 0.000 0.443 44 L N -1.793 119.414 121.223 -0.027 0.000 2.162 44 L HA -0.055 4.286 4.340 0.001 0.000 0.205 44 L C 2.637 179.510 176.870 0.004 0.000 1.086 44 L CA 0.808 55.647 54.840 -0.002 0.000 0.778 44 L CB -0.652 41.409 42.059 0.003 0.000 0.928 44 L HN 0.227 nan 8.230 nan 0.000 0.446 45 A N 0.645 123.461 122.820 -0.007 0.000 1.903 45 A HA -0.268 4.052 4.320 0.001 0.000 0.219 45 A C 2.369 179.951 177.584 -0.002 0.000 1.191 45 A CA 1.925 53.960 52.037 -0.004 0.000 0.638 45 A CB -0.558 18.435 19.000 -0.011 0.000 0.823 45 A HN 0.344 nan 8.150 nan 0.000 0.451 46 R N -0.706 119.782 120.500 -0.020 0.000 2.081 46 R HA -0.052 4.288 4.340 0.001 0.000 0.235 46 R C 2.562 178.855 176.300 -0.012 0.000 1.131 46 R CA 1.142 57.225 56.100 -0.029 0.000 0.960 46 R CB -0.590 29.672 30.300 -0.063 0.000 0.856 46 R HN 0.528 nan 8.270 nan 0.000 0.436 47 A N 1.747 124.566 122.820 -0.002 0.000 1.859 47 A HA -0.202 4.118 4.320 0.001 0.000 0.217 47 A C 2.379 180.029 177.584 0.109 0.000 1.198 47 A CA 2.049 54.139 52.037 0.089 0.000 0.629 47 A CB -0.874 18.231 19.000 0.176 0.000 0.830 47 A HN 0.421 nan 8.150 nan 0.000 0.446 48 A N -0.944 121.920 122.820 0.074 0.000 2.172 48 A HA 0.098 4.418 4.320 0.001 0.000 0.216 48 A C 2.086 179.698 177.584 0.046 0.000 1.154 48 A CA 1.630 53.703 52.037 0.061 0.000 0.701 48 A CB -0.497 18.530 19.000 0.045 0.000 0.789 48 A HN 0.462 nan 8.150 nan 0.000 0.465 49 S N -1.969 113.754 115.700 0.038 0.000 2.548 49 S HA 0.377 4.847 4.470 0.001 0.000 0.215 49 S C 1.434 176.054 174.600 0.034 0.000 0.976 49 S CA 0.734 58.950 58.200 0.027 0.000 0.908 49 S CB 0.390 63.597 63.200 0.013 0.000 0.781 49 S HN 1.435 nan 8.310 nan 0.000 0.519 50 G N 1.071 109.902 108.800 0.053 0.000 2.255 50 G HA2 -0.091 3.870 3.960 0.001 0.000 0.196 50 G HA3 -0.091 3.870 3.960 0.001 0.000 0.196 50 G C 0.170 175.110 174.900 0.067 0.000 0.998 50 G CA -0.352 44.787 45.100 0.064 0.000 0.656 50 G HN 0.771 nan 8.290 nan 0.000 0.490 51 A N 0.672 123.511 122.820 0.032 0.000 2.492 51 A HA 0.503 4.823 4.320 0.001 0.000 0.254 51 A C 0.177 177.719 177.584 -0.070 0.000 1.091 51 A CA 0.607 52.634 52.037 -0.017 0.000 0.768 51 A CB 0.297 19.265 19.000 -0.053 0.000 1.028 51 A HN 0.370 nan 8.150 nan 0.000 0.498 52 D N 2.293 122.655 120.400 -0.064 0.000 2.346 52 D HA 0.191 4.832 4.640 0.001 0.000 0.260 52 D C 0.909 176.969 176.300 -0.400 0.000 1.252 52 D CA 0.026 53.925 54.000 -0.168 0.000 0.895 52 D CB 0.202 41.018 40.800 0.027 0.000 1.097 52 D HN 0.459 nan 8.370 nan 0.000 0.489 53 I N 0.066 120.085 120.570 -0.918 0.000 3.941 53 I HA 0.299 4.469 4.170 0.001 0.000 0.335 53 I C 0.326 176.185 176.117 -0.430 0.000 1.402 53 I CA -0.615 60.327 61.300 -0.596 0.000 1.112 53 I CB 0.072 37.745 38.000 -0.544 0.000 1.043 53 I HN 0.064 nan 8.210 nan 0.000 0.395 54 D N 2.677 122.857 120.400 -0.367 0.000 2.412 54 D HA 0.263 4.904 4.640 0.001 0.000 0.257 54 D C 1.489 177.831 176.300 0.069 0.000 1.217 54 D CA 1.606 55.603 54.000 -0.004 0.000 0.897 54 D CB 0.537 41.436 40.800 0.165 0.000 1.132 54 D HN 0.551 nan 8.370 nan 0.000 0.493 55 G N 2.632 111.549 108.800 0.196 0.000 2.153 55 G HA2 -0.216 3.745 3.960 0.001 0.000 0.252 55 G HA3 -0.216 3.745 3.960 0.001 0.000 0.252 55 G C 0.177 175.257 174.900 0.299 0.000 0.994 55 G CA 0.269 45.629 45.100 0.434 0.000 0.698 55 G HN 0.564 nan 8.290 nan 0.000 0.521 56 V N 0.469 120.432 119.914 0.081 0.000 2.439 56 V HA 0.611 4.731 4.120 0.001 0.000 0.282 56 V C 0.665 176.687 176.094 -0.121 0.000 1.039 56 V CA -0.706 61.574 62.300 -0.033 0.000 0.913 56 V CB 1.783 33.555 31.823 -0.084 0.000 0.983 56 V HN 0.252 nan 8.190 nan 0.000 0.460 57 V N 5.885 125.687 119.914 -0.186 0.000 2.581 57 V HA 0.551 4.671 4.120 0.001 0.000 0.303 57 V C -0.503 175.485 176.094 -0.176 0.000 1.041 57 V CA -0.735 61.408 62.300 -0.262 0.000 0.907 57 V CB 1.867 33.448 31.823 -0.404 0.000 0.994 57 V HN 0.607 nan 8.190 nan 0.000 0.442 58 L N 4.974 126.101 121.223 -0.160 0.000 2.356 58 L HA 0.663 5.004 4.340 0.001 0.000 0.277 58 L C -0.736 176.064 176.870 -0.116 0.000 0.996 58 L CA 0.108 54.877 54.840 -0.118 0.000 0.822 58 L CB 1.539 43.541 42.059 -0.095 0.000 1.256 58 L HN 0.515 nan 8.230 nan 0.000 0.413 59 I N 3.749 124.259 120.570 -0.100 0.000 2.465 59 I HA 0.635 4.805 4.170 0.001 0.000 0.291 59 I C 0.414 176.492 176.117 -0.065 0.000 1.014 59 I CA -0.771 60.477 61.300 -0.087 0.000 1.093 59 I CB 1.916 39.861 38.000 -0.092 0.000 1.267 59 I HN 0.709 nan 8.210 nan 0.000 0.431 81 Q N -0.523 119.266 119.800 -0.018 0.000 2.575 81 Q HA 0.735 5.075 4.340 0.001 0.000 0.290 81 Q C -1.441 174.544 176.000 -0.024 0.000 0.963 81 Q CA -0.871 54.920 55.803 -0.020 0.000 0.783 81 Q CB 1.244 29.969 28.738 -0.020 0.000 1.467 81 Q HN 0.255 nan 8.270 nan 0.000 0.402 82 I N 2.038 122.593 120.570 -0.026 0.000 2.342 82 I HA 0.393 4.564 4.170 0.001 0.000 0.291 82 I C -0.597 175.497 176.117 -0.037 0.000 1.010 82 I CA -0.673 60.608 61.300 -0.033 0.000 1.308 82 I CB 0.722 38.702 38.000 -0.033 0.000 1.400 82 I HN 0.479 nan 8.210 nan 0.000 0.488 83 I N 8.147 128.691 120.570 -0.043 0.000 2.478 83 I HA 0.424 4.594 4.170 0.001 0.000 0.287 83 I C -0.947 175.134 176.117 -0.059 0.000 1.042 83 I CA -0.701 60.571 61.300 -0.047 0.000 1.067 83 I CB 1.802 39.778 38.000 -0.041 0.000 1.233 83 I HN 0.369 nan 8.210 nan 0.000 0.431 84 L N 3.110 124.292 121.223 -0.068 0.000 2.540 84 L HA 0.799 5.140 4.340 0.001 0.000 0.256 84 L C -1.054 175.760 176.870 -0.092 0.000 1.001 84 L CA -0.306 54.481 54.840 -0.089 0.000 0.843 84 L CB 2.226 44.218 42.059 -0.112 0.000 1.436 84 L HN 0.340 nan 8.230 nan 0.000 0.410 85 S N 0.335 115.971 115.700 -0.106 0.000 2.542 85 S HA 0.936 5.407 4.470 0.001 0.000 0.293 85 S C -0.979 173.542 174.600 -0.131 0.000 1.089 85 S CA -0.256 57.885 58.200 -0.099 0.000 0.961 85 S CB 2.130 65.283 63.200 -0.078 0.000 1.062 85 S HN 1.357 nan 8.310 nan 0.000 0.483 86 V N 0.051 119.900 119.914 -0.109 0.000 2.709 86 V HA 0.991 5.111 4.120 0.001 0.000 0.308 86 V C 0.119 176.196 176.094 -0.029 0.000 1.062 86 V CA -0.747 61.489 62.300 -0.106 0.000 0.901 86 V CB 1.237 32.973 31.823 -0.145 0.000 1.003 86 V HN 0.892 nan 8.190 nan 0.000 0.425 87 G N 2.430 111.215 108.800 -0.025 0.000 2.395 87 G HA2 0.595 4.555 3.960 0.001 0.000 0.283 87 G HA3 0.595 4.555 3.960 0.001 0.000 0.283 87 G C -0.851 174.097 174.900 0.080 0.000 1.178 87 G CA -0.569 44.514 45.100 -0.028 0.000 0.837 87 G HN 1.284 nan 8.290 nan 0.000 0.518 88 V N 2.566 122.550 119.914 0.116 0.000 2.524 88 V HA 0.364 4.484 4.120 0.001 0.000 0.297 88 V C 0.271 176.506 176.094 0.235 0.000 1.035 88 V CA -1.028 61.364 62.300 0.153 0.000 0.867 88 V CB 1.543 33.397 31.823 0.052 0.000 1.004 88 V HN 0.904 nan 8.190 nan 0.000 0.426 89 R N 2.938 123.616 120.500 0.296 0.000 2.449 89 R HA 0.301 4.642 4.340 0.001 0.000 0.296 89 R C 0.703 177.041 176.300 0.063 0.000 1.047 89 R CA 0.506 56.731 56.100 0.208 0.000 1.018 89 R CB 1.122 31.535 30.300 0.188 0.000 0.962 89 R HN 0.763 nan 8.270 nan 0.000 0.428 90 V N 1.670 121.512 119.914 -0.121 0.000 3.572 90 V HA 0.071 4.192 4.120 0.001 0.000 0.260 90 V C 1.499 177.506 176.094 -0.144 0.000 1.324 90 V CA 0.148 62.311 62.300 -0.229 0.000 1.068 90 V CB 0.382 31.692 31.823 -0.856 0.000 0.837 90 V HN 0.533 nan 8.190 nan 0.000 0.450 91 V N 3.826 123.699 119.914 -0.070 0.000 2.828 91 V HA -0.209 3.911 4.120 0.001 0.000 0.260 91 V C 2.125 178.312 176.094 0.155 0.000 1.101 91 V CA 2.689 65.076 62.300 0.144 0.000 1.123 91 V CB -0.655 31.186 31.823 0.030 0.000 0.704 91 V HN 0.977 nan 8.190 nan 0.000 0.493 92 D N -1.546 118.899 120.400 0.076 0.000 2.339 92 D HA 0.045 4.686 4.640 0.001 0.000 0.217 92 D C 0.350 176.665 176.300 0.025 0.000 1.050 92 D CA 0.196 54.219 54.000 0.038 0.000 0.856 92 D CB 0.014 40.811 40.800 -0.005 0.000 0.922 92 D HN 0.304 nan 8.370 nan 0.000 0.518 93 V N 1.196 121.170 119.914 0.100 0.000 2.513 93 V HA 0.337 4.457 4.120 0.001 0.000 0.299 93 V C -2.278 174.030 176.094 0.355 0.000 1.035 93 V CA -2.185 60.155 62.300 0.066 0.000 0.889 93 V CB 1.874 33.515 31.823 -0.303 0.000 0.988 93 V HN -0.129 nan 8.190 nan 0.000 0.440 94 P HA -0.067 nan 4.420 nan 0.000 0.257 94 P C 0.931 178.167 177.300 -0.107 0.000 1.162 94 P CA 0.625 63.742 63.100 0.029 0.000 0.762 94 P CB 0.508 32.203 31.700 -0.008 0.000 0.753 95 V N 4.222 123.848 119.914 -0.480 0.000 2.546 95 V HA -0.302 3.818 4.120 0.001 0.000 0.254 95 V C 2.039 177.695 176.094 -0.730 0.000 1.076 95 V CA 2.565 64.083 62.300 -1.303 0.000 1.087 95 V CB -0.877 30.357 31.823 -0.981 0.000 0.674 95 V HN 0.658 nan 8.190 nan 0.000 0.470 96 Q N 0.289 119.917 119.800 -0.286 0.000 2.369 96 Q HA 0.076 4.417 4.340 0.001 0.000 0.206 96 Q C 1.826 177.886 176.000 0.099 0.000 0.963 96 Q CA 1.736 57.491 55.803 -0.080 0.000 0.894 96 Q CB -0.482 28.240 28.738 -0.027 0.000 0.965 96 Q HN 0.567 nan 8.270 nan 0.000 0.475 97 A N -0.501 122.441 122.820 0.203 0.000 2.275 97 A HA 0.086 4.406 4.320 0.001 0.000 0.212 97 A C 0.727 178.849 177.584 0.897 0.000 1.201 97 A CA -0.272 52.071 52.037 0.509 0.000 0.843 97 A CB -0.494 18.721 19.000 0.359 0.000 0.873 97 A HN 0.517 nan 8.150 nan 0.000 0.492 98 W N 0.198 121.761 121.300 0.439 0.000 2.611 98 W HA 0.091 4.751 4.660 0.000 0.000 0.251 98 W C 2.005 178.624 176.519 0.166 0.000 1.265 98 W CA 0.209 57.793 57.345 0.399 0.000 1.295 98 W CB -1.059 28.551 29.460 0.251 0.000 1.129 98 W HN 0.402 nan 8.180 nan 0.000 0.630 99 G N -1.760 107.253 108.800 0.354 0.000 2.650 99 G HA2 -0.190 3.771 3.960 0.001 0.000 0.214 99 G HA3 -0.190 3.771 3.960 0.001 0.000 0.214 99 G C 1.137 176.015 174.900 -0.037 0.000 1.136 99 G CA 0.011 45.161 45.100 0.084 0.000 0.789 99 G HN 0.250 nan 8.290 nan 0.000 0.536 100 W N 0.279 121.636 121.300 0.095 0.000 2.658 100 W HA 0.295 4.955 4.660 -0.001 0.000 0.263 100 W C 2.259 178.645 176.519 -0.222 0.000 1.274 100 W CA -0.355 56.998 57.345 0.013 0.000 1.343 100 W CB 0.064 29.681 29.460 0.261 0.000 1.106 100 W HN 0.065 nan 8.180 nan 0.000 0.615 101 L N 0.097 121.159 121.223 -0.269 0.000 1.990 101 L HA -0.331 4.010 4.340 0.001 0.000 0.213 101 L C 2.791 179.529 176.870 -0.220 0.000 1.072 101 L CA 2.059 56.591 54.840 -0.513 0.000 0.755 101 L CB -1.151 40.488 42.059 -0.701 0.000 0.889 101 L HN 0.033 nan 8.230 nan 0.000 0.432 102 S N -0.220 115.374 115.700 -0.177 0.000 2.382 102 S HA -0.161 4.310 4.470 0.001 0.000 0.228 102 S C 1.967 176.517 174.600 -0.082 0.000 1.027 102 S CA 0.852 58.970 58.200 -0.137 0.000 0.991 102 S CB -0.593 62.504 63.200 -0.172 0.000 0.823 102 S HN 0.348 nan 8.310 nan 0.000 0.469 103 L N 1.528 122.688 121.223 -0.106 0.000 1.970 103 L HA -0.114 4.226 4.340 0.001 0.000 0.212 103 L C 3.323 180.329 176.870 0.227 0.000 1.071 103 L CA 1.494 56.322 54.840 -0.020 0.000 0.751 103 L CB -1.196 40.647 42.059 -0.360 0.000 0.889 103 L HN 0.500 nan 8.230 nan 0.000 0.432 104 A N 0.092 123.044 122.820 0.220 0.000 1.892 104 A HA -0.273 4.047 4.320 0.001 0.000 0.218 104 A C 2.521 180.189 177.584 0.141 0.000 1.188 104 A CA 2.194 54.357 52.037 0.210 0.000 0.631 104 A CB -0.849 18.233 19.000 0.136 0.000 0.822 104 A HN 0.468 nan 8.150 nan 0.000 0.447 105 A N -0.704 122.156 122.820 0.067 0.000 1.902 105 A HA 0.102 4.423 4.320 0.001 0.000 0.217 105 A C 2.446 180.069 177.584 0.065 0.000 1.181 105 A CA 2.051 54.115 52.037 0.047 0.000 0.623 105 A CB -1.424 17.573 19.000 -0.005 0.000 0.818 105 A HN 0.793 nan 8.150 nan 0.000 0.443 106 G N -0.211 108.641 108.800 0.086 0.000 2.418 106 G HA2 -0.140 3.820 3.960 0.001 0.000 0.217 106 G HA3 -0.140 3.820 3.960 0.001 0.000 0.217 106 G C 1.490 176.452 174.900 0.103 0.000 1.158 106 G CA 1.186 46.340 45.100 0.090 0.000 0.771 106 G HN 0.502 nan 8.290 nan 0.000 0.545 107 L N 1.571 122.895 121.223 0.168 0.000 2.012 107 L HA 0.035 4.376 4.340 0.001 0.000 0.210 107 L C 3.071 180.000 176.870 0.100 0.000 1.073 107 L CA 2.380 57.308 54.840 0.145 0.000 0.748 107 L CB -0.856 41.350 42.059 0.244 0.000 0.891 107 L HN 0.244 nan 8.230 nan 0.000 0.431 108 A N -1.199 121.684 122.820 0.104 0.000 1.940 108 A HA -0.174 4.146 4.320 0.001 0.000 0.219 108 A C 2.267 179.887 177.584 0.060 0.000 1.176 108 A CA 2.170 54.258 52.037 0.085 0.000 0.631 108 A CB -1.159 17.898 19.000 0.095 0.000 0.814 108 A HN 0.356 nan 8.150 nan 0.000 0.446 109 V N -0.280 119.663 119.914 0.049 0.000 2.270 109 V HA -0.219 3.901 4.120 0.001 0.000 0.245 109 V C 2.456 178.565 176.094 0.025 0.000 1.043 109 V CA 1.884 64.202 62.300 0.029 0.000 1.014 109 V CB -0.872 30.962 31.823 0.019 0.000 0.645 109 V HN 0.600 nan 8.190 nan 0.000 0.447 110 L N 0.813 122.051 121.223 0.026 0.000 2.013 110 L HA -0.237 4.104 4.340 0.001 0.000 0.212 110 L C 2.112 178.995 176.870 0.021 0.000 1.073 110 L CA 2.215 57.065 54.840 0.018 0.000 0.753 110 L CB -1.295 40.770 42.059 0.010 0.000 0.890 110 L HN 0.340 nan 8.230 nan 0.000 0.432 111 D N -0.612 119.807 120.400 0.032 0.000 2.149 111 D HA -0.180 4.461 4.640 0.001 0.000 0.194 111 D C 2.226 178.544 176.300 0.030 0.000 1.001 111 D CA 1.734 55.755 54.000 0.034 0.000 0.849 111 D CB -0.219 40.609 40.800 0.047 0.000 0.939 111 D HN 0.428 nan 8.370 nan 0.000 0.449 112 S N -0.509 115.209 115.700 0.030 0.000 2.423 112 S HA -0.059 4.411 4.470 0.001 0.000 0.231 112 S C 2.143 176.753 174.600 0.017 0.000 1.014 112 S CA 0.358 58.573 58.200 0.025 0.000 0.965 112 S CB 0.162 63.376 63.200 0.023 0.000 0.785 112 S HN 0.102 nan 8.310 nan 0.000 0.495 113 V N 1.117 121.039 119.914 0.014 0.000 2.795 113 V HA 0.136 4.257 4.120 0.001 0.000 0.243 113 V C 2.506 178.606 176.094 0.009 0.000 1.069 113 V CA 0.938 63.243 62.300 0.009 0.000 1.089 113 V CB -0.740 31.087 31.823 0.007 0.000 0.756 113 V HN 0.464 nan 8.190 nan 0.000 0.471 114 A N 1.167 123.993 122.820 0.011 0.000 1.927 114 A HA -0.165 4.155 4.320 0.001 0.000 0.220 114 A C 0.110 177.700 177.584 0.009 0.000 1.185 114 A CA 2.226 54.269 52.037 0.009 0.000 0.639 114 A CB -1.913 17.093 19.000 0.011 0.000 0.820 114 A HN 0.530 nan 8.150 nan 0.000 0.451 115 P HA 0.028 nan 4.420 nan 0.000 0.244 115 P C 0.558 177.863 177.300 0.008 0.000 1.211 115 P CA 0.776 63.883 63.100 0.010 0.000 0.760 115 P CB -0.014 31.693 31.700 0.012 0.000 0.961 116 L N -2.422 118.805 121.223 0.007 0.000 2.902 116 L HA 0.257 4.598 4.340 0.001 0.000 0.254 116 L C 1.175 178.047 176.870 0.004 0.000 1.115 116 L CA -0.223 54.620 54.840 0.005 0.000 0.947 116 L CB -0.076 41.985 42.059 0.004 0.000 1.369 116 L HN -0.110 nan 8.230 nan 0.000 0.538 117 I N -2.235 118.338 120.570 0.004 0.000 2.886 117 I HA 0.528 4.698 4.170 0.001 0.000 0.299 117 I C 1.175 177.294 176.117 0.004 0.000 1.044 117 I CA -0.234 61.068 61.300 0.003 0.000 1.310 117 I CB 1.189 39.191 38.000 0.004 0.000 1.441 117 I HN -0.105 nan 8.210 nan 0.000 0.578 118 A N 3.424 126.246 122.820 0.003 0.000 2.085 118 A HA 0.291 4.612 4.320 0.001 0.000 0.208 118 A C 1.037 178.623 177.584 0.003 0.000 1.191 118 A CA 0.567 52.606 52.037 0.003 0.000 0.799 118 A CB -0.455 18.547 19.000 0.002 0.000 0.877 118 A HN 0.759 nan 8.150 nan 0.000 0.473 119 V N -1.753 118.163 119.914 0.003 0.000 2.924 119 V HA 0.385 4.505 4.120 0.001 0.000 0.305 119 V C -2.829 173.267 176.094 0.004 0.000 1.073 119 V CA -2.122 60.180 62.300 0.004 0.000 1.098 119 V CB 0.045 31.870 31.823 0.004 0.000 1.000 119 V HN 0.149 nan 8.190 nan 0.000 0.484 120 P HA 0.193 nan 4.420 nan 0.000 0.265 120 P C -2.164 175.138 177.300 0.004 0.000 1.187 120 P CA -0.965 62.137 63.100 0.004 0.000 0.766 120 P CB -0.076 31.627 31.700 0.004 0.000 0.820 121 P HA -0.238 nan 4.420 nan 0.000 0.216 121 P C 1.219 178.520 177.300 0.003 0.000 1.153 121 P CA 1.865 64.967 63.100 0.004 0.000 0.858 121 P CB -0.401 31.302 31.700 0.005 0.000 0.789 122 A N -0.126 122.696 122.820 0.003 0.000 2.093 122 A HA -0.266 4.054 4.320 0.001 0.000 0.222 122 A C 2.056 179.643 177.584 0.004 0.000 1.162 122 A CA 1.689 53.727 52.037 0.002 0.000 0.655 122 A CB -1.311 17.690 19.000 0.002 0.000 0.805 122 A HN 0.252 nan 8.150 nan 0.000 0.461 123 E N -0.333 119.870 120.200 0.005 0.000 2.418 123 E HA -0.029 4.321 4.350 0.001 0.000 0.197 123 E C 0.806 177.411 176.600 0.009 0.000 1.026 123 E CA 0.797 57.201 56.400 0.008 0.000 0.862 123 E CB -0.015 29.689 29.700 0.007 0.000 0.799 123 E HN 0.809 nan 8.360 nan 0.000 0.518 124 T N -2.551 112.007 114.554 0.006 0.000 2.944 124 T HA 0.738 5.088 4.350 0.001 0.000 0.284 124 T C 0.345 175.046 174.700 0.002 0.000 1.010 124 T CA -0.383 61.720 62.100 0.005 0.000 1.025 124 T CB 2.178 71.048 68.868 0.002 0.000 1.079 124 T HN 0.067 nan 8.240 nan 0.000 0.516 125 G N -0.044 108.756 108.800 0.000 0.000 2.340 125 G HA2 0.484 4.444 3.960 0.001 0.000 0.299 125 G HA3 0.484 4.444 3.960 0.001 0.000 0.299 125 G C -2.055 172.833 174.900 -0.021 0.000 1.291 125 G CA -1.126 43.965 45.100 -0.016 0.000 0.841 125 G HN 0.880 nan 8.290 nan 0.000 0.500 126 L N 0.689 121.876 121.223 -0.061 0.000 2.313 126 L HA 0.594 4.934 4.340 0.001 0.000 0.283 126 L C 0.101 177.003 176.870 0.054 0.000 1.013 126 L CA -0.781 54.022 54.840 -0.062 0.000 0.816 126 L CB 2.012 43.893 42.059 -0.297 0.000 1.236 126 L HN 0.480 nan 8.230 nan 0.000 0.419 127 K N 3.257 123.717 120.400 0.101 0.000 2.316 127 K HA 0.157 4.477 4.320 0.001 0.000 0.267 127 K C -0.890 175.836 176.600 0.210 0.000 1.025 127 K CA -0.662 55.714 56.287 0.148 0.000 0.896 127 K CB 0.954 33.452 32.500 -0.003 0.000 1.124 127 K HN 0.535 nan 8.250 nan 0.000 0.451 128 W N 8.085 129.473 121.300 0.146 0.000 2.347 128 W HA 0.053 4.715 4.660 0.002 0.000 0.333 128 W C -2.033 174.502 176.519 0.027 0.000 1.383 128 W CA -0.973 56.448 57.345 0.126 0.000 1.283 128 W CB 0.968 30.499 29.460 0.118 0.000 1.253 128 W HN 0.544 nan 8.180 nan 0.000 0.563 129 P HA 0.171 nan 4.420 nan 0.000 0.300 129 P C -0.174 176.888 177.300 -0.397 0.000 1.349 129 P CA 0.314 62.854 63.100 -0.933 0.000 1.054 129 P CB 1.019 31.705 31.700 -1.689 0.000 1.548 130 N N -0.434 118.125 118.700 -0.235 0.000 2.118 130 N HA 0.108 4.848 4.740 0.001 0.000 0.226 130 N C -0.583 174.884 175.510 -0.072 0.000 1.305 130 N CA 0.169 53.129 53.050 -0.150 0.000 0.890 130 N CB 0.948 39.333 38.487 -0.169 0.000 1.118 130 N HN 0.031 nan 8.380 nan 0.000 0.511 131 D N 0.300 120.676 120.400 -0.041 0.000 2.498 131 D HA 0.326 4.966 4.640 0.001 0.000 0.247 131 D C -0.320 175.981 176.300 0.001 0.000 1.070 131 D CA -0.330 53.656 54.000 -0.024 0.000 0.842 131 D CB 3.038 43.816 40.800 -0.037 0.000 1.361 131 D HN -0.311 nan 8.370 nan 0.000 0.484 132 V N 2.891 122.804 119.914 -0.002 0.000 2.350 132 V HA 0.316 4.437 4.120 0.001 0.000 0.276 132 V C -0.236 175.858 176.094 0.000 0.000 1.028 132 V CA -0.614 61.688 62.300 0.003 0.000 0.860 132 V CB 1.008 32.833 31.823 0.004 0.000 0.990 132 V HN 0.312 nan 8.190 nan 0.000 0.453 133 L N 4.150 125.377 121.223 0.006 0.000 2.334 133 L HA 0.911 5.251 4.340 0.001 0.000 0.272 133 L C 0.226 177.102 176.870 0.010 0.000 1.020 133 L CA -0.269 54.576 54.840 0.009 0.000 0.812 133 L CB 1.824 43.895 42.059 0.021 0.000 1.264 133 L HN 0.752 nan 8.230 nan 0.000 0.439 134 A N 0.733 123.558 122.820 0.009 0.000 2.402 134 A HA 0.620 4.941 4.320 0.001 0.000 0.291 134 A C 0.226 177.817 177.584 0.011 0.000 1.051 134 A CA -0.546 51.496 52.037 0.009 0.000 0.716 134 A CB 1.232 20.235 19.000 0.005 0.000 1.223 134 A HN 0.527 nan 8.150 nan 0.000 0.425 135 R N 1.122 121.631 120.500 0.014 0.000 3.863 135 R HA -0.194 4.146 4.340 0.001 0.000 0.313 135 R C 1.626 177.938 176.300 0.019 0.000 1.202 135 R CA 1.836 57.945 56.100 0.014 0.000 0.852 135 R CB -2.376 27.930 30.300 0.010 0.000 1.292 135 R HN 2.971 nan 8.270 nan 0.000 0.519 136 G N -2.772 106.043 108.800 0.025 0.000 2.157 136 G HA2 -0.153 3.808 3.960 0.001 0.000 0.248 136 G HA3 -0.153 3.808 3.960 0.001 0.000 0.248 136 G C 0.384 175.295 174.900 0.017 0.000 0.979 136 G CA 0.072 45.191 45.100 0.031 0.000 0.650 136 G HN 1.535 nan 8.290 nan 0.000 0.529 137 G N -0.572 108.234 108.800 0.010 0.000 2.441 137 G HA2 0.586 4.547 3.960 0.001 0.000 0.334 137 G HA3 0.586 4.547 3.960 0.001 0.000 0.334 137 G C -0.221 174.677 174.900 -0.003 0.000 1.161 137 G CA -0.309 44.792 45.100 0.002 0.000 0.935 137 G HN 0.401 nan 8.290 nan 0.000 0.488 138 K N 1.201 121.596 120.400 -0.009 0.000 2.363 138 K HA 0.136 4.457 4.320 0.001 0.000 0.289 138 K C 0.692 177.286 176.600 -0.010 0.000 1.063 138 K CA -0.518 55.762 56.287 -0.013 0.000 0.967 138 K CB 0.636 33.125 32.500 -0.019 0.000 0.987 138 K HN 0.307 nan 8.250 nan 0.000 0.473 139 L N 4.440 125.658 121.223 -0.008 0.000 2.168 139 L HA 0.304 4.644 4.340 0.001 0.000 0.203 139 L C -0.077 176.787 176.870 -0.010 0.000 1.078 139 L CA 1.181 56.017 54.840 -0.007 0.000 0.780 139 L CB 0.204 42.261 42.059 -0.003 0.000 0.939 139 L HN 0.661 nan 8.230 nan 0.000 0.451 140 A N -1.643 121.170 122.820 -0.012 0.000 2.549 140 A HA 0.741 5.062 4.320 0.001 0.000 0.297 140 A C -0.496 177.076 177.584 -0.020 0.000 1.061 140 A CA -0.034 51.994 52.037 -0.015 0.000 0.690 140 A CB 0.943 19.937 19.000 -0.011 0.000 1.287 140 A HN 0.222 nan 8.150 nan 0.000 0.402 141 G N 0.732 109.516 108.800 -0.026 0.000 2.461 141 G HA2 0.586 4.547 3.960 0.001 0.000 0.323 141 G HA3 0.586 4.547 3.960 0.001 0.000 0.323 141 G C -0.844 174.033 174.900 -0.039 0.000 1.229 141 G CA -0.392 44.687 45.100 -0.035 0.000 0.941 141 G HN 0.503 nan 8.290 nan 0.000 0.477 142 I N 2.508 123.049 120.570 -0.049 0.000 2.382 142 I HA 0.317 4.487 4.170 0.001 0.000 0.286 142 I C -1.033 175.042 176.117 -0.071 0.000 1.002 142 I CA -0.747 60.520 61.300 -0.055 0.000 1.135 142 I CB 1.566 39.534 38.000 -0.053 0.000 1.288 142 I HN 0.205 nan 8.210 nan 0.000 0.448 143 L N 6.734 127.918 121.223 -0.064 0.000 2.316 143 L HA 0.685 5.025 4.340 0.001 0.000 0.280 143 L C -0.074 176.757 176.870 -0.065 0.000 1.006 143 L CA -0.394 54.406 54.840 -0.066 0.000 0.836 143 L CB 1.406 43.433 42.059 -0.054 0.000 1.221 143 L HN 0.662 nan 8.230 nan 0.000 0.418 144 A N 4.730 127.505 122.820 -0.074 0.000 2.260 144 A HA 0.677 4.998 4.320 0.001 0.000 0.314 144 A C -0.405 177.153 177.584 -0.044 0.000 1.257 144 A CA -0.475 51.521 52.037 -0.069 0.000 0.871 144 A CB 0.243 19.187 19.000 -0.094 0.000 1.166 144 A HN 0.721 nan 8.150 nan 0.000 0.522 145 E N 1.981 122.163 120.200 -0.029 0.000 2.145 145 E HA 0.401 4.752 4.350 0.001 0.000 0.270 145 E C -0.897 175.711 176.600 0.013 0.000 0.906 145 E CA -0.677 55.719 56.400 -0.006 0.000 0.761 145 E CB 2.052 31.748 29.700 -0.006 0.000 1.116 145 E HN 0.443 nan 8.360 nan 0.000 0.408 146 V N 2.268 122.205 119.914 0.037 0.000 2.614 146 V HA 0.393 4.513 4.120 0.001 0.000 0.291 146 V C 0.241 176.377 176.094 0.070 0.000 1.049 146 V CA 0.064 62.403 62.300 0.065 0.000 1.038 146 V CB 1.077 32.980 31.823 0.133 0.000 0.980 146 V HN 0.808 nan 8.190 nan 0.000 0.481 147 A N 4.489 127.355 122.820 0.076 0.000 3.124 147 A HA 0.345 4.665 4.320 0.001 0.000 0.295 147 A C -0.112 177.514 177.584 0.070 0.000 1.199 147 A CA -0.547 51.543 52.037 0.088 0.000 0.845 147 A CB 0.401 19.466 19.000 0.109 0.000 1.381 147 A HN 0.658 nan 8.150 nan 0.000 0.537 148 Q N 1.121 120.945 119.800 0.039 0.000 3.405 148 Q HA -0.136 4.205 4.340 0.001 0.000 0.402 148 Q C -1.697 174.196 176.000 -0.178 0.000 1.085 148 Q CA 0.673 56.455 55.803 -0.035 0.000 1.182 148 Q CB 0.546 29.302 28.738 0.030 0.000 1.168 148 Q HN 0.530 nan 8.270 nan 0.000 0.513 149 P HA 0.224 nan 4.420 nan 0.000 0.259 149 P C -0.720 176.202 177.300 -0.630 0.000 1.530 149 P CA 0.211 62.998 63.100 -0.522 0.000 1.022 149 P CB 0.008 31.357 31.700 -0.585 0.000 1.514 150 F N -0.946 118.968 119.950 -0.060 0.000 2.492 150 F HA 0.496 5.024 4.527 0.001 0.000 0.327 150 F C 0.428 176.158 175.800 -0.118 0.000 1.079 150 F CA -1.475 56.475 58.000 -0.083 0.000 0.967 150 F CB 1.772 40.750 39.000 -0.036 0.000 1.169 150 F HN -0.421 nan 8.300 nan 0.000 0.472 151 V N 2.671 122.612 119.914 0.044 0.000 2.581 151 V HA 0.417 4.537 4.120 0.001 0.000 0.303 151 V C -0.633 175.462 176.094 0.001 0.000 1.041 151 V CA -0.860 61.424 62.300 -0.027 0.000 0.907 151 V CB 2.115 33.849 31.823 -0.147 0.000 0.994 151 V HN 0.489 nan 8.190 nan 0.000 0.442 152 V N 6.246 126.155 119.914 -0.008 0.000 2.294 152 V HA 0.350 4.470 4.120 0.001 0.000 0.272 152 V C -0.013 176.055 176.094 -0.044 0.000 1.027 152 V CA -0.370 61.916 62.300 -0.024 0.000 0.823 152 V CB 1.036 32.846 31.823 -0.021 0.000 1.030 152 V HN 0.598 nan 8.190 nan 0.000 0.457 153 L N 5.040 126.232 121.223 -0.051 0.000 2.385 153 L HA 0.462 4.803 4.340 0.001 0.000 0.281 153 L C 1.084 177.920 176.870 -0.056 0.000 1.106 153 L CA 0.183 54.988 54.840 -0.059 0.000 0.856 153 L CB 0.496 42.522 42.059 -0.054 0.000 1.186 153 L HN 0.688 nan 8.230 nan 0.000 0.453 154 G N 3.319 112.086 108.800 -0.055 0.000 2.338 154 G HA2 0.521 4.481 3.960 0.001 0.000 0.298 154 G HA3 0.521 4.481 3.960 0.001 0.000 0.298 154 G C -0.725 174.145 174.900 -0.051 0.000 1.140 154 G CA -0.291 44.777 45.100 -0.054 0.000 0.860 154 G HN 0.319 nan 8.290 nan 0.000 0.470 155 V N 1.824 121.708 119.914 -0.051 0.000 2.407 155 V HA 0.680 4.800 4.120 0.001 0.000 0.291 155 V C 0.575 176.644 176.094 -0.041 0.000 1.018 155 V CA -0.576 61.698 62.300 -0.043 0.000 0.842 155 V CB 1.658 33.457 31.823 -0.041 0.000 0.996 155 V HN 0.942 nan 8.190 nan 0.000 0.426 156 G N 4.468 113.246 108.800 -0.036 0.000 2.384 156 G HA2 0.621 4.581 3.960 0.001 0.000 0.316 156 G HA3 0.621 4.581 3.960 0.001 0.000 0.316 156 G C -1.284 173.600 174.900 -0.027 0.000 1.160 156 G CA -0.401 44.679 45.100 -0.032 0.000 0.936 156 G HN 0.608 nan 8.290 nan 0.000 0.455 157 L N 2.451 123.659 121.223 -0.025 0.000 2.349 157 L HA 0.487 4.828 4.340 0.001 0.000 0.278 157 L C -0.804 176.056 176.870 -0.018 0.000 0.996 157 L CA -1.010 53.818 54.840 -0.020 0.000 0.825 157 L CB 1.502 43.550 42.059 -0.018 0.000 1.243 157 L HN 0.341 nan 8.230 nan 0.000 0.412 158 N N 4.608 123.299 118.700 -0.015 0.000 2.406 158 N HA 0.081 4.821 4.740 0.001 0.000 0.265 158 N C 0.878 176.381 175.510 -0.011 0.000 1.203 158 N CA -0.096 52.946 53.050 -0.014 0.000 0.945 158 N CB 1.640 40.120 38.487 -0.012 0.000 1.165 158 N HN 0.543 nan 8.380 nan 0.000 0.485 159 V N 1.436 121.342 119.914 -0.012 0.000 2.535 159 V HA 0.003 4.123 4.120 0.001 0.000 0.246 159 V C 0.819 176.908 176.094 -0.009 0.000 1.045 159 V CA 1.308 63.602 62.300 -0.011 0.000 1.058 159 V CB -0.075 31.741 31.823 -0.012 0.000 0.689 159 V HN 0.582 nan 8.190 nan 0.000 0.461 160 T N -0.144 114.404 114.554 -0.010 0.000 2.923 160 T HA 0.450 4.800 4.350 0.001 0.000 0.311 160 T C -0.503 174.192 174.700 -0.009 0.000 1.183 160 T CA -0.674 61.421 62.100 -0.008 0.000 1.020 160 T CB 2.535 71.398 68.868 -0.008 0.000 1.165 160 T HN 0.463 nan 8.240 nan 0.000 0.482 161 Q N 1.366 121.162 119.800 -0.007 0.000 2.514 161 Q HA 0.852 5.193 4.340 0.001 0.000 0.169 161 Q C 0.850 176.846 176.000 -0.007 0.000 1.027 161 Q CA -0.719 55.079 55.803 -0.008 0.000 0.988 161 Q CB 0.591 29.325 28.738 -0.007 0.000 2.123 161 Q HN 0.594 nan 8.270 nan 0.000 0.480 162 A N -0.853 121.964 122.820 -0.007 0.000 2.211 162 A HA 0.317 4.637 4.320 0.001 0.000 0.208 162 A C -1.493 176.088 177.584 -0.005 0.000 1.250 162 A CA -0.101 51.932 52.037 -0.006 0.000 0.935 162 A CB -0.628 18.368 19.000 -0.007 0.000 0.982 162 A HN 0.719 nan 8.150 nan 0.000 0.490 163 P HA 0.425 nan 4.420 nan 0.000 0.344 163 P C 0.261 177.559 177.300 -0.003 0.000 1.282 163 P CA -0.176 62.922 63.100 -0.004 0.000 0.769 163 P CB 1.162 32.860 31.700 -0.003 0.000 1.561 164 E N -1.522 118.676 120.200 -0.003 0.000 2.306 164 E HA 0.013 4.364 4.350 0.001 0.000 0.201 164 E C 0.463 177.062 176.600 -0.002 0.000 0.874 164 E CA 0.275 56.674 56.400 -0.002 0.000 0.972 164 E CB 0.563 30.262 29.700 -0.002 0.000 0.957 164 E HN 0.294 nan 8.360 nan 0.000 0.492 165 E N -0.348 119.851 120.200 -0.002 0.000 2.713 165 E HA 0.054 4.405 4.350 0.001 0.000 0.199 165 E C 1.336 177.935 176.600 -0.001 0.000 0.940 165 E CA 0.158 56.557 56.400 -0.001 0.000 1.310 165 E CB 1.183 30.882 29.700 -0.001 0.000 1.129 165 E HN 0.030 nan 8.360 nan 0.000 0.557 166 V N 2.381 122.294 119.914 -0.001 0.000 2.324 166 V HA -0.289 3.831 4.120 0.001 0.000 0.250 166 V C 0.891 176.984 176.094 -0.001 0.000 1.060 166 V CA 2.099 64.398 62.300 -0.001 0.000 1.042 166 V CB -1.102 30.720 31.823 -0.002 0.000 0.650 166 V HN 0.425 nan 8.190 nan 0.000 0.450 167 D N -0.373 120.026 120.400 -0.001 0.000 2.861 167 D HA -0.179 4.461 4.640 0.001 0.000 0.216 167 D C -2.018 174.282 176.300 -0.000 0.000 1.220 167 D CA 0.607 54.606 54.000 -0.001 0.000 0.602 167 D CB -1.502 39.298 40.800 0.000 0.000 1.007 167 D HN 0.452 nan 8.370 nan 0.000 0.400 168 P HA 0.297 nan 4.420 nan 0.000 0.227 168 P C -0.312 176.987 177.300 -0.001 0.000 1.815 168 P CA -0.356 62.744 63.100 -0.000 0.000 1.134 168 P CB 0.758 32.458 31.700 -0.001 0.000 1.795 169 D N -0.401 119.998 120.400 -0.000 0.000 2.981 169 D HA -0.123 4.517 4.640 0.001 0.000 0.203 169 D C -0.042 176.255 176.300 -0.004 0.000 1.049 169 D CA 1.219 55.218 54.000 -0.002 0.000 1.003 169 D CB -1.232 39.566 40.800 -0.003 0.000 1.085 169 D HN 0.505 nan 8.370 nan 0.000 0.432 170 A N -0.008 122.810 122.820 -0.004 0.000 2.414 170 A HA 0.731 5.051 4.320 0.001 0.000 0.306 170 A C -0.157 177.425 177.584 -0.004 0.000 1.054 170 A CA 0.182 52.216 52.037 -0.006 0.000 0.724 170 A CB 2.844 21.839 19.000 -0.008 0.000 1.267 170 A HN 0.040 nan 8.150 nan 0.000 0.418 171 T N -0.298 114.253 114.554 -0.005 0.000 2.778 171 T HA 0.854 5.204 4.350 0.001 0.000 0.293 171 T C -0.333 174.364 174.700 -0.005 0.000 1.144 171 T CA 0.390 62.488 62.100 -0.004 0.000 1.010 171 T CB 1.495 70.362 68.868 -0.001 0.000 1.325 171 T HN 2.247 nan 8.240 nan 0.000 0.515 172 S N 0.156 115.853 115.700 -0.004 0.000 2.727 172 S HA 0.472 4.943 4.470 0.001 0.000 0.278 172 S C 0.611 175.209 174.600 -0.004 0.000 1.186 172 S CA -0.791 57.406 58.200 -0.005 0.000 0.836 172 S CB 0.322 63.519 63.200 -0.006 0.000 1.186 172 S HN 0.598 nan 8.310 nan 0.000 0.499 173 L N 0.301 121.521 121.223 -0.004 0.000 2.109 173 L HA 0.121 4.462 4.340 0.001 0.000 0.207 173 L C 2.355 179.224 176.870 -0.003 0.000 1.086 173 L CA 0.732 55.570 54.840 -0.003 0.000 0.760 173 L CB -0.528 41.529 42.059 -0.004 0.000 0.910 173 L HN 0.662 nan 8.230 nan 0.000 0.437 174 L N -0.052 121.169 121.223 -0.004 0.000 2.265 174 L HA -0.193 4.147 4.340 0.001 0.000 0.215 174 L C 1.454 178.322 176.870 -0.002 0.000 1.117 174 L CA 1.543 56.381 54.840 -0.003 0.000 0.782 174 L CB -0.357 41.699 42.059 -0.004 0.000 0.914 174 L HN 0.299 nan 8.230 nan 0.000 0.441 175 D N -1.515 118.883 120.400 -0.002 0.000 2.369 175 D HA 0.079 4.719 4.640 0.001 0.000 0.211 175 D C 1.422 177.722 176.300 -0.000 0.000 1.077 175 D CA 0.324 54.324 54.000 -0.001 0.000 0.842 175 D CB 0.309 41.108 40.800 -0.001 0.000 0.947 175 D HN 0.333 nan 8.370 nan 0.000 0.509 176 L N -0.309 120.914 121.223 -0.000 0.000 2.910 176 L HA 0.359 4.700 4.340 0.001 0.000 0.252 176 L C 1.407 178.278 176.870 0.001 0.000 1.195 176 L CA 0.032 54.872 54.840 0.001 0.000 1.003 176 L CB 0.555 42.615 42.059 0.001 0.000 1.328 176 L HN 0.151 nan 8.230 nan 0.000 0.540 177 G N -0.270 108.530 108.800 0.001 0.000 2.313 177 G HA2 -0.263 3.698 3.960 0.001 0.000 0.215 177 G HA3 -0.263 3.698 3.960 0.001 0.000 0.215 177 G C 0.379 175.279 174.900 0.000 0.000 1.023 177 G CA -0.053 45.048 45.100 0.001 0.000 0.626 177 G HN 0.024 nan 8.290 nan 0.000 0.503 178 V N 1.935 121.848 119.914 -0.000 0.000 2.266 178 V HA 0.530 4.650 4.120 0.001 0.000 0.240 178 V C 1.694 177.787 176.094 -0.002 0.000 1.225 178 V CA 1.004 63.304 62.300 -0.001 0.000 1.237 178 V CB -0.081 31.741 31.823 -0.001 0.000 1.343 178 V HN 0.948 nan 8.190 nan 0.000 0.496 179 A N 3.480 126.299 122.820 -0.002 0.000 2.072 179 A HA 0.445 4.765 4.320 0.001 0.000 0.216 179 A C 1.736 179.319 177.584 -0.003 0.000 1.156 179 A CA 1.032 53.067 52.037 -0.002 0.000 0.701 179 A CB 0.185 19.184 19.000 -0.002 0.000 0.816 179 A HN 1.048 nan 8.150 nan 0.000 0.458 180 A N 0.410 123.229 122.820 -0.003 0.000 2.985 180 A HA 0.558 4.878 4.320 0.001 0.000 0.303 180 A C -2.532 175.049 177.584 -0.004 0.000 1.048 180 A CA -1.083 50.952 52.037 -0.003 0.000 1.016 180 A CB -0.465 18.533 19.000 -0.003 0.000 1.118 180 A HN 0.238 nan 8.150 nan 0.000 0.529 181 P HA 0.083 nan 4.420 nan 0.000 0.263 181 P C -0.662 176.634 177.300 -0.006 0.000 1.195 181 P CA 0.244 63.341 63.100 -0.005 0.000 0.762 181 P CB 0.611 32.308 31.700 -0.005 0.000 0.799 182 D N 3.543 123.939 120.400 -0.006 0.000 2.347 182 D HA 0.054 4.695 4.640 0.001 0.000 0.235 182 D C 0.942 177.237 176.300 -0.010 0.000 1.149 182 D CA -0.284 53.711 54.000 -0.007 0.000 0.850 182 D CB 0.700 41.497 40.800 -0.006 0.000 1.061 182 D HN 0.211 nan 8.370 nan 0.000 0.487 183 R N 3.009 123.501 120.500 -0.013 0.000 2.105 183 R HA -0.129 4.211 4.340 0.001 0.000 0.239 183 R C 1.669 177.957 176.300 -0.020 0.000 1.135 183 R CA 0.898 56.988 56.100 -0.017 0.000 0.967 183 R CB -0.034 30.253 30.300 -0.020 0.000 0.861 183 R HN 0.509 nan 8.270 nan 0.000 0.442 184 N N 1.022 119.711 118.700 -0.018 0.000 2.058 184 N HA -0.139 4.601 4.740 0.001 0.000 0.191 184 N C 1.812 177.312 175.510 -0.016 0.000 1.037 184 N CA 1.240 54.278 53.050 -0.020 0.000 0.848 184 N CB -0.196 38.281 38.487 -0.017 0.000 1.021 184 N HN 0.273 nan 8.380 nan 0.000 0.422 185 R N 0.777 121.271 120.500 -0.009 0.000 2.103 185 R HA -0.051 4.289 4.340 0.001 0.000 0.242 185 R C 2.339 178.637 176.300 -0.004 0.000 1.142 185 R CA 1.001 57.099 56.100 -0.004 0.000 0.960 185 R CB -0.405 29.894 30.300 -0.001 0.000 0.858 185 R HN 0.290 nan 8.270 nan 0.000 0.439 186 I N 0.537 121.102 120.570 -0.008 0.000 2.252 186 I HA -0.222 3.949 4.170 0.001 0.000 0.245 186 I C 2.651 178.760 176.117 -0.013 0.000 1.102 186 I CA 1.120 62.416 61.300 -0.007 0.000 1.385 186 I CB -0.437 37.557 38.000 -0.010 0.000 1.064 186 I HN 0.186 nan 8.210 nan 0.000 0.414 187 A N -0.189 122.617 122.820 -0.025 0.000 1.902 187 A HA -0.230 4.090 4.320 0.001 0.000 0.217 187 A C 2.492 180.052 177.584 -0.040 0.000 1.181 187 A CA 2.207 54.218 52.037 -0.043 0.000 0.623 187 A CB -0.771 18.196 19.000 -0.055 0.000 0.818 187 A HN 0.379 nan 8.150 nan 0.000 0.443 188 S N -0.607 115.080 115.700 -0.022 0.000 2.348 188 S HA -0.223 4.247 4.470 0.001 0.000 0.221 188 S C 2.261 176.874 174.600 0.021 0.000 1.033 188 S CA 1.894 60.092 58.200 -0.004 0.000 1.010 188 S CB -0.336 62.867 63.200 0.005 0.000 0.891 188 S HN 0.632 nan 8.310 nan 0.000 0.442 189 R N 0.893 121.406 120.500 0.021 0.000 2.091 189 R HA 0.048 4.388 4.340 0.001 0.000 0.238 189 R C 2.286 178.613 176.300 0.044 0.000 1.136 189 R CA 1.738 57.859 56.100 0.035 0.000 0.959 189 R CB -1.005 29.310 30.300 0.025 0.000 0.856 189 R HN 0.513 nan 8.270 nan 0.000 0.437 190 L N -0.059 121.179 121.223 0.025 0.000 2.012 190 L HA -0.148 4.192 4.340 0.001 0.000 0.210 190 L C 2.115 179.017 176.870 0.054 0.000 1.073 190 L CA 1.528 56.384 54.840 0.027 0.000 0.748 190 L CB -0.185 41.871 42.059 -0.006 0.000 0.891 190 L HN 0.306 nan 8.230 nan 0.000 0.431 191 L N -0.788 120.453 121.223 0.030 0.000 2.156 191 L HA -0.193 4.147 4.340 0.001 0.000 0.208 191 L C 3.204 180.263 176.870 0.315 0.000 1.095 191 L CA 1.205 56.087 54.840 0.071 0.000 0.770 191 L CB -0.823 41.145 42.059 -0.152 0.000 0.914 191 L HN 0.256 nan 8.230 nan 0.000 0.439 192 R N 0.049 120.673 120.500 0.207 0.000 2.062 192 R HA -0.139 4.202 4.340 0.001 0.000 0.231 192 R C 2.028 178.428 176.300 0.167 0.000 1.136 192 R CA 1.503 57.724 56.100 0.201 0.000 0.948 192 R CB -1.179 29.194 30.300 0.121 0.000 0.845 192 R HN 0.289 nan 8.270 nan 0.000 0.430 193 E N 0.771 121.049 120.200 0.130 0.000 2.070 193 E HA -0.146 4.204 4.350 0.001 0.000 0.197 193 E C 2.115 178.799 176.600 0.140 0.000 1.004 193 E CA 1.167 57.633 56.400 0.110 0.000 0.805 193 E CB -0.465 29.287 29.700 0.088 0.000 0.744 193 E HN 0.313 nan 8.360 nan 0.000 0.451 194 L N 1.649 122.986 121.223 0.191 0.000 2.013 194 L HA -0.207 4.134 4.340 0.001 0.000 0.212 194 L C 2.374 179.394 176.870 0.250 0.000 1.073 194 L CA 1.943 56.928 54.840 0.242 0.000 0.753 194 L CB -0.985 41.257 42.059 0.305 0.000 0.890 194 L HN 0.234 nan 8.230 nan 0.000 0.432 195 E N -1.043 119.333 120.200 0.294 0.000 2.085 195 E HA -0.234 4.117 4.350 0.001 0.000 0.194 195 E C 2.078 178.628 176.600 -0.083 0.000 0.994 195 E CA 1.245 57.575 56.400 -0.117 0.000 0.801 195 E CB -0.025 29.479 29.700 -0.328 0.000 0.743 195 E HN 0.508 nan 8.360 nan 0.000 0.453 196 A N 1.481 124.309 122.820 0.012 0.000 1.858 196 A HA -0.176 4.145 4.320 0.001 0.000 0.216 196 A C 2.202 179.812 177.584 0.043 0.000 1.190 196 A CA 1.372 53.418 52.037 0.016 0.000 0.617 196 A CB -0.450 18.573 19.000 0.038 0.000 0.827 196 A HN 0.132 nan 8.150 nan 0.000 0.443 197 R N -0.306 120.242 120.500 0.079 0.000 2.081 197 R HA -0.035 4.306 4.340 0.001 0.000 0.235 197 R C 2.019 178.405 176.300 0.143 0.000 1.131 197 R CA 1.331 57.496 56.100 0.108 0.000 0.960 197 R CB -1.040 29.334 30.300 0.124 0.000 0.856 197 R HN 0.664 nan 8.270 nan 0.000 0.436 198 I N 0.588 121.233 120.570 0.125 0.000 2.163 198 I HA -0.296 3.874 4.170 0.001 0.000 0.243 198 I C 2.317 178.560 176.117 0.210 0.000 1.085 198 I CA 1.282 62.694 61.300 0.187 0.000 1.347 198 I CB -0.286 37.764 38.000 0.083 0.000 1.044 198 I HN 0.048 nan 8.210 nan 0.000 0.408 199 I N 0.223 120.832 120.570 0.065 0.000 2.151 199 I HA -0.377 3.793 4.170 0.001 0.000 0.243 199 I C 2.640 178.778 176.117 0.034 0.000 1.080 199 I CA 1.628 62.940 61.300 0.020 0.000 1.339 199 I CB -0.351 37.630 38.000 -0.032 0.000 1.039 199 I HN 0.317 nan 8.210 nan 0.000 0.409 200 Q N -0.712 119.123 119.800 0.059 0.000 2.084 200 Q HA -0.281 4.060 4.340 0.001 0.000 0.202 200 Q C 2.034 178.065 176.000 0.052 0.000 0.978 200 Q CA 2.162 57.987 55.803 0.037 0.000 0.844 200 Q CB -0.333 28.431 28.738 0.043 0.000 0.898 200 Q HN 0.633 nan 8.270 nan 0.000 0.426 201 W N 1.485 122.757 121.300 -0.048 0.000 2.363 201 W HA -0.159 4.502 4.660 0.001 0.000 0.296 201 W C 1.726 178.230 176.519 -0.025 0.000 1.212 201 W CA 1.304 58.624 57.345 -0.042 0.000 1.260 201 W CB -0.029 29.445 29.460 0.023 0.000 1.131 201 W HN -0.070 nan 8.180 nan 0.000 0.530 202 R N -0.234 120.148 120.500 -0.196 0.000 2.148 202 R HA -0.122 4.219 4.340 0.001 0.000 0.227 202 R C 1.413 177.529 176.300 -0.306 0.000 1.103 202 R CA 1.526 57.373 56.100 -0.422 0.000 0.983 202 R CB -0.542 29.659 30.300 -0.166 0.000 0.874 202 R HN 0.180 nan 8.270 nan 0.000 0.451 203 N N -0.320 118.268 118.700 -0.187 0.000 2.353 203 N HA 0.104 4.845 4.740 0.001 0.000 0.185 203 N C -0.159 175.258 175.510 -0.155 0.000 1.098 203 N CA 0.670 53.634 53.050 -0.143 0.000 0.872 203 N CB 0.818 39.252 38.487 -0.089 0.000 0.970 203 N HN 0.162 nan 8.380 nan 0.000 0.467 204 A N 0.238 122.936 122.820 -0.204 0.000 2.739 204 A HA -0.243 4.078 4.320 0.001 0.000 0.296 204 A C 0.032 177.525 177.584 -0.152 0.000 1.488 204 A CA 0.186 52.103 52.037 -0.199 0.000 0.746 204 A CB -2.422 16.475 19.000 -0.172 0.000 1.047 204 A HN 0.417 nan 8.150 nan 0.000 0.477 205 N N -0.103 118.519 118.700 -0.129 0.000 2.468 205 N HA 0.233 4.973 4.740 0.001 0.000 0.265 205 N C -1.148 174.286 175.510 -0.126 0.000 1.199 205 N CA -0.807 52.184 53.050 -0.098 0.000 0.928 205 N CB 0.889 39.339 38.487 -0.062 0.000 1.059 205 N HN 0.210 nan 8.380 nan 0.000 0.467 206 P HA -0.056 nan 4.420 nan 0.000 0.221 206 P C 1.049 178.309 177.300 -0.068 0.000 1.150 206 P CA 0.682 63.727 63.100 -0.093 0.000 0.800 206 P CB 0.455 32.124 31.700 -0.051 0.000 0.787 207 Q N -0.119 119.655 119.800 -0.043 0.000 2.096 207 Q HA -0.175 4.165 4.340 0.001 0.000 0.204 207 Q C 1.952 177.952 176.000 -0.001 0.000 0.982 207 Q CA 1.220 57.017 55.803 -0.010 0.000 0.850 207 Q CB -1.407 27.331 28.738 -0.001 0.000 0.901 207 Q HN 0.114 nan 8.270 nan 0.000 0.422 208 L N -0.009 121.188 121.223 -0.044 0.000 2.013 208 L HA -0.183 4.157 4.340 0.001 0.000 0.212 208 L C 1.946 178.808 176.870 -0.013 0.000 1.073 208 L CA 2.588 57.407 54.840 -0.034 0.000 0.753 208 L CB -1.253 40.733 42.059 -0.122 0.000 0.890 208 L HN 0.208 nan 8.230 nan 0.000 0.432 209 A N -0.919 121.802 122.820 -0.165 0.000 1.929 209 A HA 0.079 4.399 4.320 0.001 0.000 0.216 209 A C 2.415 180.133 177.584 0.224 0.000 1.176 209 A CA 1.524 53.565 52.037 0.007 0.000 0.628 209 A CB -1.032 17.898 19.000 -0.116 0.000 0.816 209 A HN 0.587 nan 8.150 nan 0.000 0.444 210 A N 0.175 123.067 122.820 0.119 0.000 1.898 210 A HA -0.140 4.181 4.320 0.001 0.000 0.216 210 A C 1.741 179.410 177.584 0.141 0.000 1.181 210 A CA 1.759 53.870 52.037 0.124 0.000 0.620 210 A CB -0.532 18.510 19.000 0.069 0.000 0.819 210 A HN 0.430 nan 8.150 nan 0.000 0.442 211 D N -1.495 118.986 120.400 0.135 0.000 2.123 211 D HA -0.174 4.466 4.640 0.001 0.000 0.196 211 D C 1.661 178.065 176.300 0.173 0.000 0.992 211 D CA 1.570 55.648 54.000 0.128 0.000 0.833 211 D CB -0.465 40.404 40.800 0.115 0.000 0.954 211 D HN 0.606 nan 8.370 nan 0.000 0.455 212 Y N 1.735 122.141 120.300 0.177 0.000 2.114 212 Y HA -0.171 4.379 4.550 -0.000 0.000 0.284 212 Y C 2.387 178.402 175.900 0.190 0.000 1.143 212 Y CA 1.673 59.913 58.100 0.232 0.000 1.135 212 Y CB -0.010 38.702 38.460 0.419 0.000 0.980 212 Y HN -0.176 nan 8.280 nan 0.000 0.499 213 R N -0.171 120.557 120.500 0.379 0.000 2.127 213 R HA -0.170 4.171 4.340 0.001 0.000 0.238 213 R C 2.438 178.791 176.300 0.087 0.000 1.134 213 R CA 0.983 57.227 56.100 0.240 0.000 0.975 213 R CB -0.582 29.856 30.300 0.229 0.000 0.865 213 R HN 0.457 nan 8.270 nan 0.000 0.447 214 A N 1.418 124.282 122.820 0.073 0.000 1.902 214 A HA -0.131 4.190 4.320 0.001 0.000 0.217 214 A C 1.630 179.208 177.584 -0.010 0.000 1.181 214 A CA 1.133 53.190 52.037 0.033 0.000 0.623 214 A CB -0.113 18.911 19.000 0.040 0.000 0.818 214 A HN 0.151 nan 8.150 nan 0.000 0.443 215 R N 0.250 120.715 120.500 -0.058 0.000 2.426 215 R HA 0.160 4.500 4.340 0.001 0.000 0.263 215 R C 0.309 176.514 176.300 -0.160 0.000 0.961 215 R CA 0.296 56.338 56.100 -0.096 0.000 1.086 215 R CB -0.765 29.473 30.300 -0.103 0.000 1.186 215 R HN 0.369 nan 8.270 nan 0.000 0.537 216 S N 1.032 116.640 115.700 -0.153 0.000 2.499 216 S HA 0.227 4.697 4.470 0.001 0.000 0.275 216 S C 1.241 175.825 174.600 -0.027 0.000 1.257 216 S CA -0.527 57.593 58.200 -0.133 0.000 1.050 216 S CB 0.675 63.859 63.200 -0.028 0.000 0.937 216 S HN 0.278 nan 8.310 nan 0.000 0.490 217 L N 4.179 125.416 121.223 0.023 0.000 2.307 217 L HA 0.027 4.368 4.340 0.001 0.000 0.211 217 L C 2.441 179.308 176.870 -0.005 0.000 1.099 217 L CA 0.608 55.476 54.840 0.048 0.000 0.816 217 L CB -0.588 41.552 42.059 0.135 0.000 0.952 217 L HN 0.637 nan 8.230 nan 0.000 0.455 218 T N 0.206 114.839 114.554 0.133 0.000 2.777 218 T HA -0.010 4.340 4.350 0.001 0.000 0.266 218 T C 1.035 175.718 174.700 -0.028 0.000 1.040 218 T CA 0.558 62.741 62.100 0.139 0.000 1.141 218 T CB -0.095 69.022 68.868 0.417 0.000 0.868 218 T HN 0.018 nan 8.240 nan 0.000 0.444 219 I N 1.326 121.909 120.570 0.022 0.000 2.683 219 I HA 0.226 4.397 4.170 0.001 0.000 0.286 219 I C 1.625 177.717 176.117 -0.041 0.000 1.175 219 I CA 0.860 62.158 61.300 -0.004 0.000 1.429 219 I CB 0.538 38.561 38.000 0.038 0.000 1.371 219 I HN 0.530 nan 8.210 nan 0.000 0.569 220 G N 4.014 112.786 108.800 -0.047 0.000 2.268 220 G HA2 -0.271 3.690 3.960 0.001 0.000 0.240 220 G HA3 -0.271 3.690 3.960 0.001 0.000 0.240 220 G C 0.274 175.130 174.900 -0.073 0.000 1.010 220 G CA 0.150 45.220 45.100 -0.049 0.000 0.618 220 G HN 0.773 nan 8.290 nan 0.000 0.516 221 S N 1.077 116.703 115.700 -0.124 0.000 2.554 221 S HA 0.674 5.145 4.470 0.001 0.000 0.278 221 S C 0.486 175.024 174.600 -0.103 0.000 1.242 221 S CA -0.091 58.019 58.200 -0.150 0.000 1.051 221 S CB 1.349 64.375 63.200 -0.289 0.000 0.986 221 S HN 0.950 nan 8.310 nan 0.000 0.502 222 R N 0.944 121.406 120.500 -0.063 0.000 2.543 222 R HA 0.556 4.897 4.340 0.001 0.000 0.277 222 R C -0.130 176.165 176.300 -0.008 0.000 1.074 222 R CA -0.774 55.308 56.100 -0.031 0.000 1.076 222 R CB -0.138 30.152 30.300 -0.017 0.000 0.993 222 R HN 0.584 nan 8.270 nan 0.000 0.459 223 V N -0.848 119.076 119.914 0.016 0.000 3.160 223 V HA 0.644 4.765 4.120 0.001 0.000 0.310 223 V C -0.590 175.532 176.094 0.047 0.000 1.181 223 V CA -1.367 60.971 62.300 0.065 0.000 1.047 223 V CB 2.107 33.989 31.823 0.099 0.000 1.068 223 V HN 0.925 nan 8.190 nan 0.000 0.441 224 R N 1.066 121.604 120.500 0.062 0.000 2.451 224 R HA 0.743 5.084 4.340 0.001 0.000 0.307 224 R C -1.716 174.614 176.300 0.051 0.000 0.965 224 R CA -0.420 55.706 56.100 0.043 0.000 0.865 224 R CB 1.973 32.295 30.300 0.037 0.000 1.174 224 R HN 0.979 nan 8.270 nan 0.000 0.455 225 V N 3.484 123.422 119.914 0.040 0.000 2.435 225 V HA 0.434 4.554 4.120 0.001 0.000 0.290 225 V C -0.727 175.392 176.094 0.041 0.000 1.030 225 V CA -0.509 61.822 62.300 0.051 0.000 0.881 225 V CB 1.709 33.559 31.823 0.046 0.000 0.983 225 V HN 0.884 nan 8.190 nan 0.000 0.445 226 E N 5.437 125.665 120.200 0.047 0.000 2.197 226 E HA 0.631 4.982 4.350 0.001 0.000 0.281 226 E C -1.234 175.387 176.600 0.034 0.000 0.995 226 E CA -0.391 56.030 56.400 0.034 0.000 0.808 226 E CB 1.374 31.093 29.700 0.031 0.000 1.093 226 E HN 0.824 nan 8.360 nan 0.000 0.394 227 L N 4.976 126.215 121.223 0.026 0.000 2.323 227 L HA 0.592 4.932 4.340 0.001 0.000 0.265 227 L C -2.142 174.739 176.870 0.018 0.000 1.012 227 L CA -2.701 52.154 54.840 0.024 0.000 0.820 227 L CB 1.868 43.939 42.059 0.021 0.000 1.334 227 L HN 0.548 nan 8.230 nan 0.000 0.427 228 P HA 0.176 nan 4.420 nan 0.000 0.268 228 P C 0.483 177.789 177.300 0.011 0.000 1.204 228 P CA 0.387 63.495 63.100 0.013 0.000 0.768 228 P CB 0.712 32.420 31.700 0.013 0.000 0.842 229 G N 1.915 110.720 108.800 0.009 0.000 2.141 229 G HA2 0.019 3.980 3.960 0.001 0.000 0.231 229 G HA3 0.019 3.980 3.960 0.001 0.000 0.231 229 G C 0.638 175.542 174.900 0.007 0.000 0.984 229 G CA 0.248 45.353 45.100 0.007 0.000 0.660 229 G HN 1.038 nan 8.290 nan 0.000 0.525 230 G N -0.981 107.824 108.800 0.008 0.000 2.298 230 G HA2 -0.017 3.944 3.960 0.001 0.000 0.287 230 G HA3 -0.017 3.944 3.960 0.001 0.000 0.287 230 G C 0.027 174.932 174.900 0.008 0.000 1.075 230 G CA 1.225 46.330 45.100 0.008 0.000 0.960 230 G HN 1.375 nan 8.290 nan 0.000 0.502 231 Q N -0.099 119.707 119.800 0.010 0.000 2.458 231 Q HA 0.716 5.056 4.340 0.001 0.000 0.282 231 Q C -0.598 175.409 176.000 0.012 0.000 1.106 231 Q CA -0.857 54.952 55.803 0.010 0.000 0.814 231 Q CB 2.384 31.127 28.738 0.008 0.000 1.425 231 Q HN 0.533 nan 8.270 nan 0.000 0.437 232 D N -1.068 119.338 120.400 0.011 0.000 2.579 232 D HA 0.587 5.227 4.640 0.001 0.000 0.257 232 D C -1.217 175.089 176.300 0.010 0.000 1.176 232 D CA -0.664 53.345 54.000 0.014 0.000 0.914 232 D CB 1.916 42.725 40.800 0.015 0.000 1.431 232 D HN 0.278 nan 8.370 nan 0.000 0.454 233 V N 0.540 120.460 119.914 0.010 0.000 2.623 233 V HA 0.297 4.417 4.120 0.001 0.000 0.304 233 V C -0.756 175.341 176.094 0.004 0.000 1.054 233 V CA -0.699 61.603 62.300 0.004 0.000 0.882 233 V CB 2.001 33.822 31.823 -0.003 0.000 1.002 233 V HN 0.529 nan 8.190 nan 0.000 0.424 234 V N 5.064 124.979 119.914 0.002 0.000 2.357 234 V HA 0.925 5.046 4.120 0.001 0.000 0.284 234 V C 0.575 176.667 176.094 -0.004 0.000 1.018 234 V CA 0.496 62.799 62.300 0.004 0.000 0.841 234 V CB 1.071 32.898 31.823 0.006 0.000 0.991 234 V HN 1.033 nan 8.190 nan 0.000 0.437 235 G N 4.257 113.052 108.800 -0.008 0.000 2.911 235 G HA2 0.677 4.638 3.960 0.001 0.000 0.299 235 G HA3 0.677 4.638 3.960 0.001 0.000 0.299 235 G C -1.708 173.180 174.900 -0.021 0.000 1.283 235 G CA -0.721 44.369 45.100 -0.016 0.000 0.805 235 G HN 0.387 nan 8.290 nan 0.000 0.548 236 I N 1.815 122.369 120.570 -0.028 0.000 2.307 236 I HA 0.525 4.695 4.170 0.001 0.000 0.289 236 I C 0.987 177.076 176.117 -0.047 0.000 1.021 236 I CA -0.468 60.811 61.300 -0.035 0.000 1.224 236 I CB 1.202 39.184 38.000 -0.031 0.000 1.376 236 I HN 0.600 nan 8.210 nan 0.000 0.470 237 A N 5.655 128.443 122.820 -0.054 0.000 2.548 237 A HA 0.143 4.464 4.320 0.001 0.000 0.247 237 A C 1.292 178.840 177.584 -0.060 0.000 1.067 237 A CA 0.173 52.165 52.037 -0.075 0.000 0.757 237 A CB -0.024 18.935 19.000 -0.068 0.000 0.996 237 A HN 0.759 nan 8.150 nan 0.000 0.504 238 R N 0.534 120.995 120.500 -0.064 0.000 2.316 238 R HA 0.260 4.600 4.340 0.001 0.000 0.201 238 R C -0.453 175.833 176.300 -0.023 0.000 0.888 238 R CA 1.134 57.212 56.100 -0.037 0.000 1.041 238 R CB 0.397 30.677 30.300 -0.032 0.000 1.115 238 R HN 0.856 nan 8.270 nan 0.000 0.559 239 D N -1.884 118.488 120.400 -0.047 0.000 2.808 239 D HA 0.251 4.891 4.640 0.001 0.000 0.294 239 D C -1.626 174.634 176.300 -0.068 0.000 1.278 239 D CA -0.512 53.480 54.000 -0.014 0.000 0.756 239 D CB 0.990 41.796 40.800 0.010 0.000 1.271 239 D HN -0.107 nan 8.370 nan 0.000 0.425 240 I N 2.288 122.861 120.570 0.005 0.000 2.436 240 I HA 0.274 4.444 4.170 0.001 0.000 0.289 240 I C -0.188 175.982 176.117 0.088 0.000 1.010 240 I CA -0.722 60.554 61.300 -0.040 0.000 1.098 240 I CB 1.035 39.018 38.000 -0.028 0.000 1.266 240 I HN 0.427 nan 8.210 nan 0.000 0.434 241 D N 4.385 124.815 120.400 0.048 0.000 2.398 241 D HA -0.005 4.636 4.640 0.001 0.000 0.247 241 D C 0.759 177.240 176.300 0.301 0.000 1.227 241 D CA -0.332 53.746 54.000 0.130 0.000 0.980 241 D CB 0.705 41.546 40.800 0.068 0.000 1.106 241 D HN 0.558 nan 8.370 nan 0.000 0.493 242 D N -1.252 119.322 120.400 0.290 0.000 2.403 242 D HA -0.210 4.430 4.640 0.001 0.000 0.227 242 D C 1.025 177.639 176.300 0.522 0.000 0.995 242 D CA 0.784 55.017 54.000 0.387 0.000 0.928 242 D CB -0.315 40.594 40.800 0.181 0.000 0.887 242 D HN 0.596 nan 8.370 nan 0.000 0.529 243 Q N -0.786 119.237 119.800 0.370 0.000 2.217 243 Q HA 0.275 4.616 4.340 0.001 0.000 0.217 243 Q C 0.788 176.843 176.000 0.091 0.000 0.844 243 Q CA 0.405 56.366 55.803 0.264 0.000 0.957 243 Q CB 0.427 29.247 28.738 0.136 0.000 1.127 243 Q HN 0.364 nan 8.270 nan 0.000 0.503 244 G N 1.426 110.128 108.800 -0.162 0.000 2.136 244 G HA2 -0.270 3.690 3.960 0.001 0.000 0.242 244 G HA3 -0.270 3.690 3.960 0.001 0.000 0.242 244 G C -0.229 174.564 174.900 -0.179 0.000 0.989 244 G CA -0.010 44.580 45.100 -0.850 0.000 0.682 244 G HN 0.212 nan 8.290 nan 0.000 0.522 245 R N -0.951 119.522 120.500 -0.045 0.000 2.598 245 R HA 0.655 4.995 4.340 0.001 0.000 0.279 245 R C -0.201 175.924 176.300 -0.293 0.000 0.984 245 R CA -1.085 55.034 56.100 0.032 0.000 0.999 245 R CB 1.418 31.736 30.300 0.031 0.000 1.114 245 R HN 0.147 nan 8.270 nan 0.000 0.493 246 L N 2.663 123.443 121.223 -0.738 0.000 2.315 246 L HA 0.205 4.546 4.340 0.001 0.000 0.283 246 L C -0.918 175.668 176.870 -0.473 0.000 1.089 246 L CA -0.326 53.911 54.840 -1.006 0.000 0.833 246 L CB 0.443 41.381 42.059 -1.868 0.000 1.170 246 L HN 0.668 nan 8.230 nan 0.000 0.442 247 C N 6.421 125.532 119.300 -0.315 0.000 2.373 247 C HA 0.479 4.939 4.460 0.001 0.000 0.354 247 C C 0.033 174.931 174.990 -0.153 0.000 1.249 247 C CA -1.012 57.900 59.018 -0.178 0.000 1.784 247 C CB -0.325 27.352 27.740 -0.105 0.000 2.408 247 C HN 0.507 nan 8.230 nan 0.000 0.542 248 L N 3.822 124.971 121.223 -0.122 0.000 2.309 248 L HA 0.396 4.736 4.340 0.001 0.000 0.282 248 L C 0.342 177.178 176.870 -0.057 0.000 1.036 248 L CA 0.151 54.939 54.840 -0.087 0.000 0.806 248 L CB 0.718 42.732 42.059 -0.076 0.000 1.220 248 L HN 0.642 nan 8.230 nan 0.000 0.429 249 D N 3.045 123.418 120.400 -0.045 0.000 2.325 249 D HA 0.165 4.805 4.640 0.001 0.000 0.251 249 D C -1.086 175.198 176.300 -0.027 0.000 1.196 249 D CA -0.157 53.824 54.000 -0.031 0.000 0.866 249 D CB 1.134 41.919 40.800 -0.025 0.000 1.101 249 D HN 0.198 nan 8.370 nan 0.000 0.476 250 V N 3.848 123.748 119.914 -0.023 0.000 2.313 250 V HA 0.344 4.464 4.120 0.001 0.000 0.278 250 V C 1.311 177.397 176.094 -0.013 0.000 1.017 250 V CA -0.326 61.963 62.300 -0.017 0.000 0.823 250 V CB 0.986 32.799 31.823 -0.017 0.000 1.010 250 V HN 0.848 nan 8.190 nan 0.000 0.443 251 G N 3.833 112.627 108.800 -0.011 0.000 2.402 251 G HA2 -0.019 3.941 3.960 0.001 0.000 0.300 251 G HA3 -0.019 3.941 3.960 0.001 0.000 0.300 251 G C 1.228 176.123 174.900 -0.009 0.000 0.987 251 G CA 1.081 46.175 45.100 -0.009 0.000 0.881 251 G HN 2.099 nan 8.290 nan 0.000 0.512 252 G N -2.736 106.058 108.800 -0.010 0.000 2.279 252 G HA2 0.235 4.196 3.960 0.001 0.000 0.223 252 G HA3 0.235 4.196 3.960 0.001 0.000 0.223 252 G C 0.761 175.655 174.900 -0.010 0.000 1.015 252 G CA 1.320 46.414 45.100 -0.009 0.000 0.621 252 G HN 2.050 nan 8.290 nan 0.000 0.506 253 R N 0.484 120.978 120.500 -0.010 0.000 2.560 253 R HA 0.783 5.124 4.340 0.001 0.000 0.270 253 R C 0.265 176.556 176.300 -0.015 0.000 1.074 253 R CA 0.830 56.924 56.100 -0.011 0.000 1.140 253 R CB 0.136 30.430 30.300 -0.010 0.000 1.073 253 R HN 0.607 nan 8.270 nan 0.000 0.527 254 T N 1.239 115.783 114.554 -0.017 0.000 2.771 254 T HA 0.481 4.832 4.350 0.001 0.000 0.281 254 T C -0.815 173.869 174.700 -0.027 0.000 0.982 254 T CA -0.382 61.704 62.100 -0.023 0.000 0.978 254 T CB 1.284 70.140 68.868 -0.020 0.000 0.930 254 T HN 0.398 nan 8.240 nan 0.000 0.447 255 V N 4.880 124.772 119.914 -0.037 0.000 2.350 255 V HA 0.342 4.463 4.120 0.001 0.000 0.285 255 V C -0.104 175.954 176.094 -0.062 0.000 1.014 255 V CA -0.713 61.563 62.300 -0.040 0.000 0.831 255 V CB 1.624 33.425 31.823 -0.035 0.000 1.000 255 V HN 0.721 nan 8.190 nan 0.000 0.433 256 V N 6.421 126.303 119.914 -0.055 0.000 2.432 256 V HA 0.488 4.608 4.120 0.001 0.000 0.275 256 V C 0.085 176.139 176.094 -0.066 0.000 1.043 256 V CA -0.494 61.761 62.300 -0.074 0.000 0.925 256 V CB 1.571 33.365 31.823 -0.048 0.000 0.985 256 V HN 0.701 nan 8.190 nan 0.000 0.466 257 V N 2.204 122.053 119.914 -0.109 0.000 2.555 257 V HA 0.817 4.937 4.120 0.001 0.000 0.302 257 V C 0.231 176.349 176.094 0.039 0.000 1.038 257 V CA -0.503 61.769 62.300 -0.048 0.000 0.887 257 V CB 1.639 33.426 31.823 -0.060 0.000 0.991 257 V HN 0.926 nan 8.190 nan 0.000 0.434 258 S N 3.839 119.608 115.700 0.115 0.000 2.603 258 S HA 0.699 5.169 4.470 0.001 0.000 0.268 258 S C 0.631 175.429 174.600 0.330 0.000 1.317 258 S CA -0.083 58.226 58.200 0.181 0.000 1.012 258 S CB 1.063 64.320 63.200 0.095 0.000 0.926 258 S HN 2.333 nan 8.310 nan 0.000 0.539 259 A N 1.745 124.721 122.820 0.260 0.000 2.583 259 A HA 0.488 4.809 4.320 0.001 0.000 0.249 259 A C 0.888 178.476 177.584 0.007 0.000 1.035 259 A CA 0.510 52.552 52.037 0.009 0.000 0.777 259 A CB -1.325 17.559 19.000 -0.193 0.000 0.942 259 A HN 1.743 nan 8.150 nan 0.000 0.516 260 G N 1.831 110.615 108.800 -0.027 0.000 2.559 260 G HA2 0.493 4.453 3.960 0.001 0.000 0.291 260 G HA3 0.493 4.453 3.960 0.001 0.000 0.291 260 G C -1.650 173.273 174.900 0.038 0.000 1.424 260 G CA -0.735 44.382 45.100 0.028 0.000 0.786 260 G HN 0.572 nan 8.290 nan 0.000 0.485 261 D N -0.986 119.434 120.400 0.033 0.000 2.313 261 D HA 0.559 5.200 4.640 0.001 0.000 0.247 261 D C -0.217 176.162 176.300 0.132 0.000 1.094 261 D CA 0.244 54.272 54.000 0.047 0.000 0.925 261 D CB 1.857 42.653 40.800 -0.007 0.000 1.188 261 D HN 0.206 nan 8.370 nan 0.000 0.430 262 V N 2.059 122.056 119.914 0.139 0.000 2.612 262 V HA 0.209 4.329 4.120 0.001 0.000 0.301 262 V C -0.420 175.717 176.094 0.072 0.000 1.059 262 V CA -0.878 61.519 62.300 0.162 0.000 0.886 262 V CB 2.008 34.011 31.823 0.300 0.000 1.007 262 V HN 0.270 nan 8.190 nan 0.000 0.426 263 V N 4.296 124.250 119.914 0.067 0.000 2.461 263 V HA 0.313 4.433 4.120 0.001 0.000 0.275 263 V C 0.259 176.435 176.094 0.138 0.000 1.047 263 V CA -0.525 61.800 62.300 0.042 0.000 0.955 263 V CB 0.604 32.454 31.823 0.044 0.000 0.988 263 V HN 0.836 nan 8.190 nan 0.000 0.471 264 H N 4.678 123.773 119.070 0.042 0.000 2.767 264 H HA 0.202 4.759 4.556 0.001 0.000 0.316 264 H C 0.786 176.127 175.328 0.022 0.000 1.059 264 H CA -0.650 55.417 56.048 0.031 0.000 1.461 264 H CB 1.071 30.852 29.762 0.031 0.000 1.475 264 H HN 0.560 nan 8.280 nan 0.000 0.531 265 L N 2.939 124.241 121.223 0.131 0.000 2.005 265 L HA -0.042 4.298 4.340 0.001 0.000 0.207 265 L C 1.103 178.011 176.870 0.063 0.000 1.072 265 L CA 0.888 55.772 54.840 0.073 0.000 0.744 265 L CB -0.337 41.748 42.059 0.043 0.000 0.895 265 L HN 0.701 nan 8.230 nan 0.000 0.433 266 R N 0.000 120.530 120.500 0.050 0.000 2.786 266 R HA 0.000 4.340 4.340 0.001 0.000 0.208 266 R CA 0.000 56.120 56.100 0.033 0.000 0.921 266 R CB 0.000 30.334 30.300 0.057 0.000 0.687 266 R HN 0.000 nan 8.270 nan 0.000 0.535