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 2bdu_1_B DATA FIRST_RESID 7 DATA SEQUENCE AVHLKXXPEF QKSSVRIKNP TRVEEIICGL IKGGAAKLQI ITDFDXTLSR DATA SEQUENCE FSYNGKRCPT CHNIIDNCKL VTDECRRKLL QLKEQYYAIE VDPVLTVEEK DATA SEQUENCE FPYXVEWYTK SHGLLIEQGI PKAKLKEIVA DSDVXLKEGY ENFFGKLQQH DATA SEQUENCE GIPVFIFSAG IGDVLEEVIR QAGVYHSNVK VVSNFXDFDE NGVLKGFKGE DATA SEQUENCE LIHVFNKHDG ALKNTDYFSQ LKDNSNIILL GDSQGDLRXA DGVANVEHIL DATA SEQUENCE KIGYLNDRVD ELLEKYXDSY DIVLVKEESL EVVNSILQKT L 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.382 177.584 -0.337 0.000 1.274 7 A CA 0.000 51.881 52.037 -0.260 0.000 0.836 7 A CB 0.000 18.788 19.000 -0.353 0.000 0.831 8 V N 2.779 122.429 119.914 -0.441 0.000 2.448 8 V HA 0.584 4.704 4.120 -0.000 0.000 0.295 8 V C -0.968 174.865 176.094 -0.435 0.000 1.025 8 V CA -0.458 61.638 62.300 -0.340 0.000 0.859 8 V CB 1.526 33.209 31.823 -0.232 0.000 0.988 8 V HN 0.829 nan 8.190 nan 0.000 0.431 9 H N 5.853 124.847 119.070 -0.127 0.000 2.906 9 H HA 0.383 4.939 4.556 -0.000 0.000 0.324 9 H C 0.585 175.802 175.328 -0.185 0.000 0.973 9 H CA -0.519 55.452 56.048 -0.128 0.000 1.321 9 H CB 2.053 31.767 29.762 -0.079 0.000 1.535 9 H HN 0.492 nan 8.280 nan 0.000 0.518 10 L N 0.806 121.952 121.223 -0.128 0.000 2.131 10 L HA -0.087 4.253 4.340 -0.000 0.000 0.210 10 L C 1.458 178.283 176.870 -0.075 0.000 1.092 10 L CA 1.185 55.854 54.840 -0.284 0.000 0.759 10 L CB -0.211 41.664 42.059 -0.307 0.000 0.903 10 L HN 0.287 nan 8.230 nan 0.000 0.435 15 E N -0.094 120.186 120.200 0.132 0.000 2.153 15 E HA -0.034 4.316 4.350 -0.000 0.000 0.194 15 E C 1.072 177.659 176.600 -0.022 0.000 0.988 15 E CA 1.079 57.506 56.400 0.045 0.000 0.811 15 E CB -0.477 29.236 29.700 0.022 0.000 0.746 15 E HN 0.362 nan 8.360 nan 0.000 0.466 16 F N 0.588 120.544 119.950 0.011 0.000 2.780 16 F HA 0.012 4.539 4.527 -0.001 0.000 0.299 16 F C 1.736 177.538 175.800 0.004 0.000 1.146 16 F CA 0.477 58.481 58.000 0.006 0.000 1.428 16 F CB 0.331 39.338 39.000 0.012 0.000 1.115 16 F HN -0.066 nan 8.300 nan 0.000 0.583 17 Q N 0.230 120.116 119.800 0.143 0.000 2.392 17 Q HA 0.076 4.416 4.340 -0.000 0.000 0.203 17 Q C 0.514 176.538 176.000 0.039 0.000 0.917 17 Q CA 0.212 56.065 55.803 0.084 0.000 0.939 17 Q CB -0.080 28.701 28.738 0.072 0.000 1.063 17 Q HN 0.295 nan 8.270 nan 0.000 0.516 18 K N 1.046 121.453 120.400 0.013 0.000 2.380 18 K HA 0.018 4.338 4.320 -0.000 0.000 0.267 18 K C 1.248 177.841 176.600 -0.012 0.000 0.990 18 K CA 0.417 56.699 56.287 -0.008 0.000 0.946 18 K CB 0.630 33.111 32.500 -0.032 0.000 0.937 18 K HN 0.098 nan 8.250 nan 0.000 0.491 19 S N -0.238 115.455 115.700 -0.012 0.000 2.515 19 S HA -0.124 4.346 4.470 -0.000 0.000 0.231 19 S C 1.693 176.277 174.600 -0.027 0.000 0.987 19 S CA 1.165 59.357 58.200 -0.013 0.000 0.936 19 S CB -0.139 63.055 63.200 -0.010 0.000 0.766 19 S HN 0.644 nan 8.310 nan 0.000 0.528 20 S N 0.583 116.259 115.700 -0.041 0.000 2.496 20 S HA 0.164 4.634 4.470 -0.000 0.000 0.224 20 S C 0.530 175.078 174.600 -0.085 0.000 0.996 20 S CA -0.180 57.984 58.200 -0.060 0.000 0.927 20 S CB -0.521 62.644 63.200 -0.058 0.000 0.774 20 S HN 0.289 nan 8.310 nan 0.000 0.524 21 V N 4.261 124.127 119.914 -0.080 0.000 2.405 21 V HA 0.388 4.508 4.120 -0.000 0.000 0.264 21 V C -0.119 175.953 176.094 -0.037 0.000 1.048 21 V CA -0.307 61.937 62.300 -0.094 0.000 0.966 21 V CB 0.013 31.769 31.823 -0.111 0.000 1.015 21 V HN 0.385 nan 8.190 nan 0.000 0.477 22 R N 6.199 126.676 120.500 -0.038 0.000 2.393 22 R HA 0.642 4.982 4.340 -0.000 0.000 0.315 22 R C -1.007 175.311 176.300 0.030 0.000 0.952 22 R CA -0.521 55.580 56.100 0.000 0.000 0.842 22 R CB 2.006 32.301 30.300 -0.007 0.000 1.163 22 R HN 0.574 nan 8.270 nan 0.000 0.450 23 I N 2.469 123.071 120.570 0.054 0.000 2.468 23 I HA 0.184 4.354 4.170 -0.000 0.000 0.284 23 I C 1.376 177.531 176.117 0.063 0.000 1.038 23 I CA -0.441 60.904 61.300 0.075 0.000 1.083 23 I CB 2.424 40.490 38.000 0.110 0.000 1.223 23 I HN 0.476 nan 8.210 nan 0.000 0.443 24 K N 3.544 123.982 120.400 0.063 0.000 2.063 24 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 24 K C 0.676 177.304 176.600 0.046 0.000 1.048 24 K CA 1.400 57.718 56.287 0.052 0.000 0.928 24 K CB 0.196 32.729 32.500 0.054 0.000 0.713 24 K HN 0.511 nan 8.250 nan 0.000 0.442 25 N N -0.349 118.381 118.700 0.050 0.000 2.727 25 N HA 0.138 4.878 4.740 -0.000 0.000 0.252 25 N C -2.332 173.203 175.510 0.041 0.000 1.283 25 N CA -1.601 51.473 53.050 0.041 0.000 0.782 25 N CB 1.571 40.079 38.487 0.036 0.000 1.199 25 N HN -0.068 nan 8.380 nan 0.000 0.520 26 P HA -0.078 nan 4.420 nan 0.000 0.217 26 P C 1.121 178.426 177.300 0.008 0.000 1.150 26 P CA 1.237 64.355 63.100 0.030 0.000 0.832 26 P CB 0.345 32.064 31.700 0.031 0.000 0.787 27 T N 0.105 114.666 114.554 0.011 0.000 2.746 27 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 27 T C 2.013 176.713 174.700 -0.001 0.000 1.039 27 T CA 1.541 63.642 62.100 0.002 0.000 1.142 27 T CB -0.444 68.429 68.868 0.009 0.000 0.866 27 T HN 0.066 nan 8.240 nan 0.000 0.444 28 R N 1.305 121.812 120.500 0.012 0.000 2.073 28 R HA -0.033 4.306 4.340 -0.000 0.000 0.234 28 R C 2.192 178.503 176.300 0.019 0.000 1.134 28 R CA 1.379 57.490 56.100 0.019 0.000 0.952 28 R CB -1.175 29.142 30.300 0.028 0.000 0.850 28 R HN 0.255 nan 8.270 nan 0.000 0.433 29 V N 1.303 121.231 119.914 0.023 0.000 2.287 29 V HA -0.267 3.852 4.120 -0.000 0.000 0.248 29 V C 2.150 178.229 176.094 -0.025 0.000 1.053 29 V CA 2.379 64.694 62.300 0.026 0.000 1.027 29 V CB -0.558 31.300 31.823 0.059 0.000 0.646 29 V HN 0.455 nan 8.190 nan 0.000 0.447 30 E N 0.288 120.451 120.200 -0.060 0.000 2.058 30 E HA -0.289 4.061 4.350 -0.000 0.000 0.194 30 E C 2.233 178.773 176.600 -0.100 0.000 0.997 30 E CA 1.665 57.999 56.400 -0.110 0.000 0.801 30 E CB -0.253 29.377 29.700 -0.118 0.000 0.746 30 E HN 0.891 nan 8.360 nan 0.000 0.450 31 E N 1.160 121.323 120.200 -0.063 0.000 2.110 31 E HA -0.210 4.139 4.350 -0.000 0.000 0.193 31 E C 2.140 178.705 176.600 -0.059 0.000 0.988 31 E CA 1.200 57.568 56.400 -0.053 0.000 0.804 31 E CB -0.458 29.234 29.700 -0.013 0.000 0.745 31 E HN 0.282 nan 8.360 nan 0.000 0.458 32 I N 1.240 121.801 120.570 -0.016 0.000 2.179 32 I HA -0.259 3.910 4.170 -0.000 0.000 0.242 32 I C 2.666 178.725 176.117 -0.097 0.000 1.088 32 I CA 1.211 62.510 61.300 -0.003 0.000 1.357 32 I CB -0.314 37.724 38.000 0.063 0.000 1.051 32 I HN 0.124 nan 8.210 nan 0.000 0.409 33 I N 0.227 120.754 120.570 -0.070 0.000 2.264 33 I HA -0.367 3.802 4.170 -0.000 0.000 0.248 33 I C 2.860 178.897 176.117 -0.133 0.000 1.111 33 I CA 1.156 62.408 61.300 -0.079 0.000 1.382 33 I CB -0.441 37.516 38.000 -0.072 0.000 1.060 33 I HN 0.502 nan 8.210 nan 0.000 0.418 34 C N 1.331 120.533 119.300 -0.162 0.000 2.425 34 C HA -0.101 4.359 4.460 -0.000 0.000 0.277 34 C C 2.977 177.816 174.990 -0.252 0.000 1.280 34 C CA 1.199 60.110 59.018 -0.178 0.000 1.744 34 C CB -1.587 26.058 27.740 -0.159 0.000 1.989 34 C HN 0.626 nan 8.230 nan 0.000 0.491 35 G N 0.701 109.223 108.800 -0.465 0.000 2.421 35 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.216 35 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.216 35 G C 1.605 176.232 174.900 -0.454 0.000 1.171 35 G CA 1.119 45.670 45.100 -0.915 0.000 0.775 35 G HN 0.594 nan 8.290 nan 0.000 0.543 36 L N 0.176 121.232 121.223 -0.278 0.000 2.013 36 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 36 L C 2.911 179.735 176.870 -0.077 0.000 1.073 36 L CA 1.082 55.866 54.840 -0.094 0.000 0.753 36 L CB -0.560 41.477 42.059 -0.036 0.000 0.890 36 L HN 0.206 nan 8.230 nan 0.000 0.432 37 I N -0.178 120.335 120.570 -0.095 0.000 2.163 37 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 37 I C 2.618 178.699 176.117 -0.061 0.000 1.085 37 I CA 1.498 62.755 61.300 -0.071 0.000 1.347 37 I CB -0.342 37.613 38.000 -0.075 0.000 1.044 37 I HN 0.238 nan 8.210 nan 0.000 0.408 38 K N 0.679 121.034 120.400 -0.076 0.000 2.097 38 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 38 K C 2.126 178.715 176.600 -0.019 0.000 1.049 38 K CA 1.488 57.747 56.287 -0.047 0.000 0.933 38 K CB -0.438 32.032 32.500 -0.050 0.000 0.717 38 K HN 0.462 nan 8.250 nan 0.000 0.442 39 G N 0.676 109.468 108.800 -0.013 0.000 2.448 39 G HA2 0.097 4.057 3.960 -0.000 0.000 0.218 39 G HA3 0.097 4.057 3.960 -0.000 0.000 0.218 39 G C 0.753 175.658 174.900 0.009 0.000 1.135 39 G CA 0.508 45.618 45.100 0.016 0.000 0.784 39 G HN 0.524 nan 8.290 nan 0.000 0.543 40 G N -0.429 108.366 108.800 -0.008 0.000 2.641 40 G HA2 0.101 4.061 3.960 -0.000 0.000 0.254 40 G HA3 0.101 4.061 3.960 -0.000 0.000 0.254 40 G C 1.297 176.193 174.900 -0.008 0.000 1.315 40 G CA 0.971 46.062 45.100 -0.015 0.000 0.907 40 G HN 1.224 nan 8.290 nan 0.000 0.572 41 A N -0.813 122.002 122.820 -0.008 0.000 1.892 41 A HA 0.169 4.489 4.320 -0.000 0.000 0.218 41 A C 3.114 180.721 177.584 0.039 0.000 1.188 41 A CA 3.981 56.029 52.037 0.020 0.000 0.631 41 A CB -1.209 17.841 19.000 0.082 0.000 0.822 41 A HN 2.498 nan 8.150 nan 0.000 0.447 42 A N -0.762 122.081 122.820 0.038 0.000 2.032 42 A HA -0.186 4.134 4.320 -0.000 0.000 0.221 42 A C 1.983 179.588 177.584 0.034 0.000 1.165 42 A CA 2.026 54.084 52.037 0.035 0.000 0.645 42 A CB -0.342 18.675 19.000 0.029 0.000 0.807 42 A HN 0.581 nan 8.150 nan 0.000 0.453 43 K N -1.772 118.650 120.400 0.037 0.000 2.358 43 K HA 0.320 4.639 4.320 -0.000 0.000 0.200 43 K C -0.364 176.269 176.600 0.056 0.000 1.030 43 K CA -0.353 55.960 56.287 0.045 0.000 1.097 43 K CB 0.309 32.839 32.500 0.051 0.000 0.862 43 K HN 0.358 nan 8.250 nan 0.000 0.534 44 L N 2.158 123.413 121.223 0.054 0.000 2.325 44 L HA 0.217 4.557 4.340 -0.000 0.000 0.279 44 L C -0.710 176.211 176.870 0.086 0.000 1.054 44 L CA 0.096 54.976 54.840 0.066 0.000 0.804 44 L CB 0.991 43.078 42.059 0.046 0.000 1.200 44 L HN 0.123 nan 8.230 nan 0.000 0.436 45 Q N 4.083 123.953 119.800 0.116 0.000 2.416 45 Q HA 0.609 4.949 4.340 -0.000 0.000 0.281 45 Q C -1.785 174.331 176.000 0.194 0.000 1.067 45 Q CA -0.982 54.919 55.803 0.162 0.000 0.809 45 Q CB 2.123 30.979 28.738 0.197 0.000 1.418 45 Q HN 0.422 nan 8.270 nan 0.000 0.411 46 I N 2.350 123.062 120.570 0.238 0.000 2.441 46 I HA 0.508 4.678 4.170 -0.000 0.000 0.295 46 I C -0.368 175.969 176.117 0.365 0.000 0.994 46 I CA -1.023 60.436 61.300 0.265 0.000 1.144 46 I CB 1.382 39.519 38.000 0.228 0.000 1.314 46 I HN 0.714 nan 8.210 nan 0.000 0.445 47 I N 4.088 124.877 120.570 0.364 0.000 2.447 47 I HA 0.376 4.546 4.170 -0.000 0.000 0.287 47 I C -0.215 176.142 176.117 0.400 0.000 1.023 47 I CA -0.256 61.316 61.300 0.453 0.000 1.083 47 I CB 2.296 40.545 38.000 0.416 0.000 1.245 47 I HN 0.509 nan 8.210 nan 0.000 0.434 48 T N 3.684 118.491 114.554 0.421 0.000 2.952 48 T HA 0.234 4.583 4.350 -0.000 0.000 0.305 48 T C -0.831 174.047 174.700 0.298 0.000 1.064 48 T CA -0.488 61.808 62.100 0.328 0.000 1.008 48 T CB 1.842 70.894 68.868 0.307 0.000 1.078 48 T HN 0.547 nan 8.240 nan 0.000 0.459 49 D N 1.573 122.104 120.400 0.219 0.000 2.363 49 D HA 0.246 4.886 4.640 -0.000 0.000 0.240 49 D C 0.270 176.683 176.300 0.189 0.000 1.236 49 D CA -0.346 53.753 54.000 0.165 0.000 0.927 49 D CB 0.634 41.494 40.800 0.100 0.000 1.150 49 D HN 0.427 nan 8.370 nan 0.000 0.458 50 F N 0.308 120.267 119.950 0.015 0.000 2.534 50 F HA 0.139 4.666 4.527 -0.000 0.000 0.274 50 F C 0.944 176.716 175.800 -0.046 0.000 0.917 50 F CA -0.017 57.977 58.000 -0.010 0.000 1.145 50 F CB -0.153 38.831 39.000 -0.026 0.000 1.145 50 F HN 0.188 nan 8.300 nan 0.000 0.746 54 L N 2.202 123.116 121.223 -0.514 0.000 2.354 54 L HA 0.342 4.682 4.340 -0.000 0.000 0.212 54 L C 1.216 177.738 176.870 -0.580 0.000 1.091 54 L CA 0.422 54.958 54.840 -0.507 0.000 0.828 54 L CB 0.072 41.930 42.059 -0.336 0.000 0.973 54 L HN 0.336 nan 8.230 nan 0.000 0.461 55 S N -0.059 115.193 115.700 -0.746 0.000 2.654 55 S HA 0.456 4.925 4.470 -0.000 0.000 0.283 55 S C 0.065 174.454 174.600 -0.351 0.000 1.180 55 S CA -0.837 57.032 58.200 -0.552 0.000 1.021 55 S CB 1.478 64.317 63.200 -0.601 0.000 1.018 55 S HN 0.097 nan 8.310 nan 0.000 0.532 56 R N 0.268 120.625 120.500 -0.238 0.000 2.490 56 R HA 0.288 4.628 4.340 -0.000 0.000 0.278 56 R C 0.370 176.636 176.300 -0.055 0.000 1.069 56 R CA -0.368 55.656 56.100 -0.126 0.000 1.080 56 R CB 0.310 30.566 30.300 -0.074 0.000 1.030 56 R HN 0.789 nan 8.270 nan 0.000 0.491 57 F N 1.059 120.934 119.950 -0.125 0.000 2.187 57 F HA -0.052 4.475 4.527 -0.000 0.000 0.295 57 F C 0.563 176.340 175.800 -0.037 0.000 1.091 57 F CA 0.815 58.767 58.000 -0.080 0.000 1.308 57 F CB 0.452 39.413 39.000 -0.065 0.000 1.030 57 F HN 0.514 nan 8.300 nan 0.000 0.487 58 S N -1.830 113.952 115.700 0.138 0.000 2.579 58 S HA 0.510 4.980 4.470 -0.000 0.000 0.272 58 S C -1.676 173.034 174.600 0.182 0.000 1.141 58 S CA -0.640 57.606 58.200 0.077 0.000 0.843 58 S CB 2.268 65.531 63.200 0.105 0.000 1.122 58 S HN 0.160 nan 8.310 nan 0.000 0.468 59 Y N 0.917 121.202 120.300 -0.025 0.000 2.562 59 Y HA 0.432 4.981 4.550 -0.000 0.000 0.345 59 Y C 0.007 175.899 175.900 -0.014 0.000 1.045 59 Y CA -0.991 57.100 58.100 -0.015 0.000 1.028 59 Y CB 1.472 39.918 38.460 -0.024 0.000 1.297 59 Y HN 1.043 nan 8.280 nan 0.000 0.463 60 N N 2.776 121.244 118.700 -0.386 0.000 2.701 60 N HA -0.284 4.456 4.740 -0.000 0.000 0.252 60 N C 0.903 176.355 175.510 -0.097 0.000 1.002 60 N CA 0.762 53.659 53.050 -0.255 0.000 0.758 60 N CB -0.900 37.469 38.487 -0.197 0.000 0.937 60 N HN 1.229 nan 8.380 nan 0.000 0.538 61 G N -1.143 107.619 108.800 -0.063 0.000 2.234 61 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.260 61 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.260 61 G C 0.147 175.042 174.900 -0.007 0.000 0.987 61 G CA 0.959 46.045 45.100 -0.024 0.000 0.625 61 G HN 0.498 nan 8.290 nan 0.000 0.532 62 K N 0.399 120.799 120.400 -0.001 0.000 2.182 62 K HA 0.737 5.056 4.320 -0.000 0.000 0.262 62 K C 0.270 176.855 176.600 -0.024 0.000 0.957 62 K CA -1.378 54.905 56.287 -0.006 0.000 0.842 62 K CB 0.975 33.480 32.500 0.009 0.000 1.099 62 K HN 0.216 nan 8.250 nan 0.000 0.438 63 R N 2.623 123.069 120.500 -0.090 0.000 2.537 63 R HA 0.206 4.545 4.340 -0.000 0.000 0.280 63 R C -0.901 175.295 176.300 -0.173 0.000 1.058 63 R CA 0.105 56.081 56.100 -0.206 0.000 1.057 63 R CB -0.020 30.137 30.300 -0.237 0.000 0.973 63 R HN 0.693 nan 8.270 nan 0.000 0.438 64 C N 7.033 126.197 119.300 -0.227 0.000 2.370 64 C HA 0.535 4.995 4.460 -0.000 0.000 0.354 64 C C -1.919 172.963 174.990 -0.180 0.000 1.218 64 C CA -1.171 57.748 59.018 -0.165 0.000 2.154 64 C CB 1.004 28.657 27.740 -0.145 0.000 2.391 64 C HN 0.751 nan 8.230 nan 0.000 0.540 65 P HA 0.203 nan 4.420 nan 0.000 0.279 65 P C -0.053 177.201 177.300 -0.076 0.000 1.239 65 P CA 0.245 63.288 63.100 -0.095 0.000 0.789 65 P CB 0.592 32.253 31.700 -0.064 0.000 0.933 66 T N -0.415 114.104 114.554 -0.058 0.000 2.813 66 T HA 0.043 4.393 4.350 -0.000 0.000 0.297 66 T C 1.469 176.184 174.700 0.025 0.000 1.036 66 T CA -0.377 61.718 62.100 -0.008 0.000 1.044 66 T CB -0.309 68.549 68.868 -0.017 0.000 0.993 66 T HN 0.457 nan 8.240 nan 0.000 0.535 67 C N 0.688 120.027 119.300 0.065 0.000 2.401 67 C HA -0.118 4.341 4.460 -0.000 0.000 0.276 67 C C 2.581 177.580 174.990 0.015 0.000 1.233 67 C CA 1.120 60.154 59.018 0.027 0.000 1.753 67 C CB -1.900 25.838 27.740 -0.004 0.000 2.029 67 C HN 1.013 nan 8.230 nan 0.000 0.478 68 H N 0.926 119.965 119.070 -0.051 0.000 2.353 68 H HA -0.089 4.467 4.556 -0.000 0.000 0.300 68 H C 1.952 177.248 175.328 -0.052 0.000 1.090 68 H CA 1.882 57.894 56.048 -0.059 0.000 1.327 68 H CB -0.409 29.273 29.762 -0.134 0.000 1.383 68 H HN 0.635 nan 8.280 nan 0.000 0.508 69 N N 0.050 118.795 118.700 0.075 0.000 2.166 69 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 69 N C 2.145 177.647 175.510 -0.013 0.000 1.019 69 N CA 0.951 54.014 53.050 0.023 0.000 0.856 69 N CB 0.068 38.545 38.487 -0.017 0.000 0.993 69 N HN 0.267 nan 8.380 nan 0.000 0.426 70 I N 1.235 121.790 120.570 -0.025 0.000 2.151 70 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 70 I C 1.908 177.999 176.117 -0.045 0.000 1.080 70 I CA 1.000 62.278 61.300 -0.037 0.000 1.339 70 I CB -0.262 37.714 38.000 -0.039 0.000 1.039 70 I HN 0.191 nan 8.210 nan 0.000 0.409 71 I N 0.214 120.743 120.570 -0.069 0.000 2.193 71 I HA -0.229 3.941 4.170 -0.000 0.000 0.240 71 I C 2.180 178.264 176.117 -0.055 0.000 1.084 71 I CA 1.409 62.662 61.300 -0.078 0.000 1.365 71 I CB -1.599 36.322 38.000 -0.133 0.000 1.064 71 I HN 0.228 nan 8.210 nan 0.000 0.410 72 D N 1.583 121.954 120.400 -0.048 0.000 2.191 72 D HA -0.229 4.411 4.640 -0.000 0.000 0.190 72 D C 1.421 177.722 176.300 0.002 0.000 1.007 72 D CA 1.480 55.484 54.000 0.007 0.000 0.865 72 D CB -0.458 40.379 40.800 0.061 0.000 0.929 72 D HN 0.334 nan 8.370 nan 0.000 0.447 73 N N -0.071 118.624 118.700 -0.009 0.000 2.268 73 N HA 0.044 4.784 4.740 -0.000 0.000 0.204 73 N C 0.210 175.712 175.510 -0.013 0.000 1.124 73 N CA -0.048 52.996 53.050 -0.011 0.000 0.838 73 N CB 0.025 38.502 38.487 -0.017 0.000 0.994 73 N HN 0.376 nan 8.380 nan 0.000 0.489 74 C N -0.173 119.118 119.300 -0.015 0.000 2.328 74 C HA 0.424 4.884 4.460 -0.000 0.000 0.378 74 C C 2.032 177.016 174.990 -0.010 0.000 1.249 74 C CA -0.985 58.024 59.018 -0.015 0.000 2.204 74 C CB 1.352 29.080 27.740 -0.020 0.000 2.218 74 C HN 0.379 nan 8.230 nan 0.000 0.564 75 K N 0.520 120.914 120.400 -0.010 0.000 2.280 75 K HA -0.050 4.270 4.320 -0.000 0.000 0.202 75 K C 1.122 177.719 176.600 -0.004 0.000 1.047 75 K CA 1.516 57.799 56.287 -0.007 0.000 0.942 75 K CB -0.447 32.048 32.500 -0.008 0.000 0.739 75 K HN 0.752 nan 8.250 nan 0.000 0.457 76 L N 1.895 123.115 121.223 -0.005 0.000 2.645 76 L HA 0.134 4.474 4.340 -0.000 0.000 0.235 76 L C -0.273 176.599 176.870 0.002 0.000 1.150 76 L CA -0.356 54.484 54.840 -0.001 0.000 0.911 76 L CB 0.476 42.534 42.059 -0.002 0.000 1.077 76 L HN -0.021 nan 8.230 nan 0.000 0.438 77 V N -0.952 118.963 119.914 0.002 0.000 2.638 77 V HA 0.225 4.345 4.120 -0.000 0.000 0.306 77 V C 0.393 176.493 176.094 0.009 0.000 1.052 77 V CA -0.836 61.469 62.300 0.007 0.000 0.885 77 V CB 2.140 33.967 31.823 0.006 0.000 0.999 77 V HN 0.278 nan 8.190 nan 0.000 0.424 78 T N 0.010 114.572 114.554 0.013 0.000 2.856 78 T HA 0.078 4.428 4.350 -0.000 0.000 0.306 78 T C 0.855 175.564 174.700 0.013 0.000 1.062 78 T CA -0.236 61.872 62.100 0.013 0.000 1.083 78 T CB 0.688 69.565 68.868 0.014 0.000 0.984 78 T HN 0.602 nan 8.240 nan 0.000 0.542 79 D N 0.443 120.849 120.400 0.011 0.000 2.149 79 D HA -0.103 4.537 4.640 -0.000 0.000 0.198 79 D C 2.008 178.316 176.300 0.015 0.000 0.990 79 D CA 1.077 55.083 54.000 0.010 0.000 0.839 79 D CB -0.018 40.787 40.800 0.007 0.000 0.948 79 D HN 0.623 nan 8.370 nan 0.000 0.460 80 E N 0.045 120.255 120.200 0.016 0.000 2.106 80 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 80 E C 2.239 178.855 176.600 0.026 0.000 0.984 80 E CA 0.189 56.601 56.400 0.019 0.000 0.806 80 E CB -0.570 29.141 29.700 0.018 0.000 0.750 80 E HN 0.264 nan 8.360 nan 0.000 0.458 81 C N 0.789 120.106 119.300 0.028 0.000 2.429 81 C HA -0.048 4.411 4.460 -0.000 0.000 0.277 81 C C 2.696 177.712 174.990 0.044 0.000 1.262 81 C CA 0.680 59.721 59.018 0.038 0.000 1.733 81 C CB -0.763 26.999 27.740 0.037 0.000 2.010 81 C HN 0.355 nan 8.230 nan 0.000 0.483 82 R N -0.025 120.496 120.500 0.035 0.000 2.105 82 R HA -0.156 4.184 4.340 -0.000 0.000 0.239 82 R C 2.549 178.870 176.300 0.035 0.000 1.135 82 R CA 1.796 57.917 56.100 0.035 0.000 0.967 82 R CB -0.431 29.882 30.300 0.022 0.000 0.861 82 R HN 0.621 nan 8.270 nan 0.000 0.442 83 R N 1.253 121.770 120.500 0.029 0.000 2.070 83 R HA -0.171 4.169 4.340 -0.000 0.000 0.232 83 R C 1.893 178.214 176.300 0.035 0.000 1.138 83 R CA 1.896 58.011 56.100 0.025 0.000 0.936 83 R CB -0.020 30.292 30.300 0.020 0.000 0.839 83 R HN 0.010 nan 8.270 nan 0.000 0.429 84 K N 0.235 120.660 120.400 0.042 0.000 2.063 84 K HA -0.139 4.180 4.320 -0.000 0.000 0.208 84 K C 2.105 178.749 176.600 0.073 0.000 1.048 84 K CA 1.718 58.037 56.287 0.053 0.000 0.928 84 K CB -0.188 32.345 32.500 0.055 0.000 0.713 84 K HN 0.184 nan 8.250 nan 0.000 0.442 85 L N 0.241 121.513 121.223 0.081 0.000 1.989 85 L HA -0.238 4.102 4.340 -0.000 0.000 0.211 85 L C 2.234 179.166 176.870 0.104 0.000 1.071 85 L CA 0.914 55.819 54.840 0.109 0.000 0.749 85 L CB -0.474 41.652 42.059 0.111 0.000 0.890 85 L HN 0.122 nan 8.230 nan 0.000 0.431 86 L N -0.480 120.783 121.223 0.066 0.000 2.043 86 L HA -0.290 4.049 4.340 -0.000 0.000 0.212 86 L C 2.737 179.626 176.870 0.031 0.000 1.075 86 L CA 1.805 56.671 54.840 0.043 0.000 0.752 86 L CB -0.617 41.454 42.059 0.020 0.000 0.891 86 L HN 0.282 nan 8.230 nan 0.000 0.432 87 Q N -0.993 118.825 119.800 0.031 0.000 2.050 87 Q HA -0.219 4.120 4.340 -0.000 0.000 0.202 87 Q C 2.333 178.339 176.000 0.010 0.000 0.980 87 Q CA 1.615 57.426 55.803 0.013 0.000 0.840 87 Q CB -0.340 28.409 28.738 0.017 0.000 0.898 87 Q HN 0.483 nan 8.270 nan 0.000 0.424 88 L N 0.877 122.137 121.223 0.062 0.000 2.013 88 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 88 L C 2.626 179.452 176.870 -0.074 0.000 1.073 88 L CA 1.506 56.401 54.840 0.093 0.000 0.753 88 L CB -0.583 41.599 42.059 0.206 0.000 0.890 88 L HN 0.205 nan 8.230 nan 0.000 0.432 89 K N 0.378 120.801 120.400 0.039 0.000 2.057 89 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 89 K C 1.954 178.461 176.600 -0.155 0.000 1.049 89 K CA 1.717 58.008 56.287 0.006 0.000 0.931 89 K CB -0.001 32.620 32.500 0.201 0.000 0.714 89 K HN 0.401 nan 8.250 nan 0.000 0.440 90 E N 0.249 120.396 120.200 -0.088 0.000 2.077 90 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 90 E C 2.219 178.735 176.600 -0.139 0.000 0.989 90 E CA 1.432 57.787 56.400 -0.076 0.000 0.800 90 E CB 0.006 29.675 29.700 -0.050 0.000 0.746 90 E HN 0.466 nan 8.360 nan 0.000 0.452 91 Q N -0.266 119.405 119.800 -0.215 0.000 2.049 91 Q HA -0.117 4.222 4.340 -0.000 0.000 0.198 91 Q C 1.748 177.447 176.000 -0.501 0.000 0.971 91 Q CA 1.195 56.800 55.803 -0.330 0.000 0.833 91 Q CB -0.171 28.347 28.738 -0.367 0.000 0.896 91 Q HN 0.340 nan 8.270 nan 0.000 0.434 92 Y N -0.962 118.998 120.300 -0.567 0.000 2.337 92 Y HA -0.166 4.383 4.550 -0.000 0.000 0.293 92 Y C 2.075 177.539 175.900 -0.728 0.000 1.123 92 Y CA 0.797 58.443 58.100 -0.757 0.000 1.201 92 Y CB -0.148 37.547 38.460 -1.276 0.000 1.011 92 Y HN 0.162 nan 8.280 nan 0.000 0.545 93 Y N 0.360 120.228 120.300 -0.720 0.000 2.242 93 Y HA -0.200 4.349 4.550 -0.001 0.000 0.291 93 Y C 2.400 178.203 175.900 -0.162 0.000 1.137 93 Y CA 1.027 58.927 58.100 -0.334 0.000 1.181 93 Y CB -0.560 37.808 38.460 -0.154 0.000 0.989 93 Y HN 0.045 nan 8.280 nan 0.000 0.527 94 A N 0.182 122.902 122.820 -0.166 0.000 2.024 94 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 94 A C 2.093 179.522 177.584 -0.259 0.000 1.164 94 A CA 1.865 53.786 52.037 -0.195 0.000 0.643 94 A CB -0.811 18.103 19.000 -0.144 0.000 0.806 94 A HN 0.514 nan 8.150 nan 0.000 0.451 95 I N -0.891 119.501 120.570 -0.296 0.000 2.339 95 I HA -0.113 4.057 4.170 -0.000 0.000 0.245 95 I C 2.333 178.331 176.117 -0.200 0.000 1.096 95 I CA 1.255 62.351 61.300 -0.339 0.000 1.408 95 I CB -1.395 36.278 38.000 -0.545 0.000 1.092 95 I HN 0.532 nan 8.210 nan 0.000 0.423 96 E N 1.311 121.453 120.200 -0.095 0.000 2.086 96 E HA -0.236 4.114 4.350 -0.000 0.000 0.205 96 E C 1.821 178.386 176.600 -0.058 0.000 1.027 96 E CA 2.530 58.966 56.400 0.060 0.000 0.830 96 E CB 0.121 29.868 29.700 0.078 0.000 0.751 96 E HN 0.371 nan 8.360 nan 0.000 0.456 97 V N -1.107 118.625 119.914 -0.302 0.000 3.577 97 V HA 0.123 4.243 4.120 -0.000 0.000 0.294 97 V C 0.311 176.315 176.094 -0.150 0.000 1.317 97 V CA -0.024 62.127 62.300 -0.250 0.000 1.169 97 V CB 0.059 31.627 31.823 -0.424 0.000 1.011 97 V HN 0.019 nan 8.190 nan 0.000 0.426 98 D N 3.271 123.584 120.400 -0.146 0.000 2.382 98 D HA 0.182 4.821 4.640 -0.000 0.000 0.259 98 D C -1.063 175.189 176.300 -0.080 0.000 1.224 98 D CA -1.625 52.302 54.000 -0.122 0.000 0.894 98 D CB 2.001 42.705 40.800 -0.160 0.000 1.127 98 D HN 0.271 nan 8.370 nan 0.000 0.487 99 P HA -0.099 nan 4.420 nan 0.000 0.229 99 P C 1.354 178.630 177.300 -0.039 0.000 1.160 99 P CA 0.495 63.573 63.100 -0.037 0.000 0.777 99 P CB 0.251 31.936 31.700 -0.025 0.000 0.814 100 V N -2.988 116.896 119.914 -0.050 0.000 2.446 100 V HA -0.019 4.101 4.120 -0.000 0.000 0.244 100 V C 1.257 177.324 176.094 -0.046 0.000 1.039 100 V CA 0.484 62.758 62.300 -0.043 0.000 1.045 100 V CB -1.615 30.184 31.823 -0.040 0.000 0.681 100 V HN -0.171 nan 8.190 nan 0.000 0.459 101 L N 2.635 123.819 121.223 -0.065 0.000 2.461 101 L HA 0.359 4.699 4.340 -0.000 0.000 0.272 101 L C 1.019 177.849 176.870 -0.066 0.000 1.197 101 L CA 1.068 55.872 54.840 -0.060 0.000 0.836 101 L CB 0.321 42.326 42.059 -0.090 0.000 1.105 101 L HN 0.562 nan 8.230 nan 0.000 0.477 102 T N -1.194 113.327 114.554 -0.054 0.000 2.849 102 T HA 0.211 4.561 4.350 -0.000 0.000 0.284 102 T C 1.199 175.821 174.700 -0.129 0.000 1.004 102 T CA -0.246 61.810 62.100 -0.073 0.000 1.021 102 T CB 1.066 69.903 68.868 -0.051 0.000 1.013 102 T HN 0.400 nan 8.240 nan 0.000 0.527 103 V N 1.130 120.935 119.914 -0.182 0.000 2.392 103 V HA -0.166 3.953 4.120 -0.000 0.000 0.249 103 V C 2.260 178.243 176.094 -0.185 0.000 1.059 103 V CA 2.317 64.394 62.300 -0.371 0.000 1.051 103 V CB -1.018 30.617 31.823 -0.314 0.000 0.658 103 V HN 0.955 nan 8.190 nan 0.000 0.455 104 E N 0.168 120.341 120.200 -0.045 0.000 2.152 104 E HA -0.161 4.188 4.350 -0.000 0.000 0.192 104 E C 2.089 178.732 176.600 0.073 0.000 0.983 104 E CA 1.406 57.809 56.400 0.005 0.000 0.818 104 E CB -0.246 29.398 29.700 -0.093 0.000 0.758 104 E HN 0.742 nan 8.360 nan 0.000 0.467 105 E N 0.616 120.849 120.200 0.056 0.000 2.338 105 E HA -0.120 4.230 4.350 -0.000 0.000 0.197 105 E C 1.451 178.222 176.600 0.286 0.000 1.007 105 E CA 0.733 57.215 56.400 0.138 0.000 0.849 105 E CB 0.045 29.807 29.700 0.102 0.000 0.774 105 E HN 0.160 nan 8.360 nan 0.000 0.506 106 K N -0.392 120.125 120.400 0.195 0.000 2.314 106 K HA 0.008 4.327 4.320 -0.000 0.000 0.198 106 K C 1.461 178.331 176.600 0.450 0.000 1.045 106 K CA 0.154 56.616 56.287 0.291 0.000 0.988 106 K CB 0.036 32.526 32.500 -0.016 0.000 0.783 106 K HN 0.016 nan 8.250 nan 0.000 0.484 107 F N 2.475 122.540 119.950 0.192 0.000 2.063 107 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 107 F C -0.729 175.139 175.800 0.113 0.000 1.109 107 F CA 1.767 59.882 58.000 0.191 0.000 1.212 107 F CB -1.006 38.096 39.000 0.169 0.000 0.973 107 F HN 0.077 nan 8.300 nan 0.000 0.480 108 P HA -0.192 nan 4.420 nan 0.000 0.216 108 P C 0.392 177.745 177.300 0.089 0.000 1.153 108 P CA 1.387 64.558 63.100 0.118 0.000 0.848 108 P CB -0.357 31.332 31.700 -0.019 0.000 0.787 112 E N -0.114 120.064 120.200 -0.035 0.000 2.152 112 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 112 E C 1.717 178.157 176.600 -0.266 0.000 0.983 112 E CA 1.730 58.073 56.400 -0.096 0.000 0.818 112 E CB -0.005 29.682 29.700 -0.021 0.000 0.758 112 E HN 0.701 nan 8.360 nan 0.000 0.467 113 W N 1.084 121.945 121.300 -0.731 0.000 2.353 113 W HA -0.226 4.433 4.660 -0.001 0.000 0.319 113 W C 1.647 177.862 176.519 -0.507 0.000 1.207 113 W CA 1.376 58.218 57.345 -0.839 0.000 1.291 113 W CB -1.059 27.963 29.460 -0.731 0.000 1.159 113 W HN 0.080 nan 8.180 nan 0.000 0.478 114 Y N 0.748 120.777 120.300 -0.452 0.000 2.165 114 Y HA -0.274 4.276 4.550 -0.000 0.000 0.286 114 Y C 2.791 178.334 175.900 -0.596 0.000 1.155 114 Y CA 2.647 60.302 58.100 -0.741 0.000 1.164 114 Y CB -1.311 36.751 38.460 -0.663 0.000 0.978 114 Y HN -0.142 nan 8.280 nan 0.000 0.513 115 T N -0.160 114.320 114.554 -0.122 0.000 2.674 115 T HA -0.188 4.161 4.350 -0.000 0.000 0.265 115 T C 1.839 176.537 174.700 -0.002 0.000 1.039 115 T CA 1.720 63.804 62.100 -0.025 0.000 1.150 115 T CB -0.227 68.650 68.868 0.015 0.000 0.864 115 T HN 0.256 nan 8.240 nan 0.000 0.427 116 K N 1.139 121.525 120.400 -0.022 0.000 2.057 116 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 116 K C 2.804 179.433 176.600 0.048 0.000 1.049 116 K CA 1.620 57.924 56.287 0.029 0.000 0.931 116 K CB -0.171 32.355 32.500 0.042 0.000 0.714 116 K HN 0.399 nan 8.250 nan 0.000 0.440 117 S N -0.316 115.377 115.700 -0.011 0.000 2.425 117 S HA -0.093 4.377 4.470 -0.000 0.000 0.225 117 S C 1.729 176.424 174.600 0.159 0.000 1.024 117 S CA 0.628 58.851 58.200 0.038 0.000 0.951 117 S CB -0.393 62.742 63.200 -0.109 0.000 0.796 117 S HN 0.382 nan 8.310 nan 0.000 0.498 118 H N 0.804 119.910 119.070 0.059 0.000 2.387 118 H HA 0.057 4.613 4.556 -0.000 0.000 0.299 118 H C 2.476 177.884 175.328 0.134 0.000 1.090 118 H CA 0.690 56.779 56.048 0.068 0.000 1.332 118 H CB -0.410 29.262 29.762 -0.149 0.000 1.386 118 H HN 0.590 nan 8.280 nan 0.000 0.516 119 G N 0.420 109.352 108.800 0.220 0.000 2.432 119 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.219 119 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.219 119 G C 1.596 176.570 174.900 0.125 0.000 1.135 119 G CA 0.402 45.595 45.100 0.156 0.000 0.767 119 G HN 0.241 nan 8.290 nan 0.000 0.550 120 L N -0.257 121.041 121.223 0.124 0.000 2.179 120 L HA 0.134 4.474 4.340 -0.000 0.000 0.208 120 L C 2.773 179.699 176.870 0.093 0.000 1.096 120 L CA 0.279 55.179 54.840 0.100 0.000 0.779 120 L CB -0.181 41.939 42.059 0.101 0.000 0.922 120 L HN 0.196 nan 8.230 nan 0.000 0.443 121 L N -0.594 120.699 121.223 0.116 0.000 2.072 121 L HA -0.173 4.167 4.340 -0.000 0.000 0.205 121 L C 2.424 179.335 176.870 0.068 0.000 1.079 121 L CA 1.098 55.986 54.840 0.080 0.000 0.752 121 L CB -0.374 41.727 42.059 0.071 0.000 0.906 121 L HN 0.179 nan 8.230 nan 0.000 0.436 122 I N 0.029 120.657 120.570 0.096 0.000 2.315 122 I HA -0.299 3.871 4.170 -0.000 0.000 0.251 122 I C 2.344 178.485 176.117 0.040 0.000 1.125 122 I CA 1.403 62.736 61.300 0.054 0.000 1.392 122 I CB -0.282 37.764 38.000 0.077 0.000 1.065 122 I HN 0.306 nan 8.210 nan 0.000 0.424 123 E N 0.130 120.361 120.200 0.052 0.000 2.208 123 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 123 E C 1.995 178.615 176.600 0.033 0.000 0.988 123 E CA 0.568 56.993 56.400 0.042 0.000 0.828 123 E CB 0.047 29.775 29.700 0.047 0.000 0.763 123 E HN 0.444 nan 8.360 nan 0.000 0.478 124 Q N -0.367 119.452 119.800 0.033 0.000 2.436 124 Q HA 0.008 4.347 4.340 -0.000 0.000 0.209 124 Q C 0.648 176.660 176.000 0.020 0.000 0.965 124 Q CA 0.817 56.635 55.803 0.025 0.000 0.910 124 Q CB 0.501 29.252 28.738 0.022 0.000 0.980 124 Q HN 0.333 nan 8.270 nan 0.000 0.491 125 G N 1.787 110.599 108.800 0.021 0.000 2.531 125 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.283 125 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.283 125 G C -0.458 174.458 174.900 0.026 0.000 1.068 125 G CA -0.227 44.886 45.100 0.022 0.000 1.273 125 G HN 0.252 nan 8.290 nan 0.000 0.532 126 I N 3.027 123.618 120.570 0.035 0.000 2.307 126 I HA 0.353 4.522 4.170 -0.000 0.000 0.289 126 I C -1.966 174.217 176.117 0.110 0.000 1.021 126 I CA -2.429 58.901 61.300 0.051 0.000 1.224 126 I CB 1.964 39.983 38.000 0.031 0.000 1.376 126 I HN 0.074 nan 8.210 nan 0.000 0.470 127 P HA 0.202 nan 4.420 nan 0.000 0.284 127 P C 0.359 177.634 177.300 -0.041 0.000 1.253 127 P CA -0.761 62.353 63.100 0.023 0.000 0.800 127 P CB 1.204 32.891 31.700 -0.023 0.000 0.961 128 K N 3.230 123.460 120.400 -0.283 0.000 2.044 128 K HA -0.254 4.066 4.320 -0.000 0.000 0.210 128 K C 1.765 178.217 176.600 -0.248 0.000 1.049 128 K CA 2.145 58.122 56.287 -0.517 0.000 0.927 128 K CB -0.795 31.025 32.500 -1.133 0.000 0.713 128 K HN 0.441 nan 8.250 nan 0.000 0.443 129 A N 1.113 123.813 122.820 -0.200 0.000 1.978 129 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 129 A C 1.748 179.282 177.584 -0.083 0.000 1.170 129 A CA 1.635 53.596 52.037 -0.127 0.000 0.636 129 A CB -0.331 18.607 19.000 -0.104 0.000 0.810 129 A HN 0.244 nan 8.150 nan 0.000 0.448 130 K N -0.364 119.996 120.400 -0.066 0.000 2.418 130 K HA 0.178 4.498 4.320 -0.000 0.000 0.195 130 K C 1.607 178.184 176.600 -0.038 0.000 1.035 130 K CA 0.263 56.524 56.287 -0.043 0.000 1.003 130 K CB -0.254 32.228 32.500 -0.029 0.000 0.793 130 K HN 0.560 nan 8.250 nan 0.000 0.494 131 L N 0.918 122.116 121.223 -0.042 0.000 2.083 131 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 131 L C 2.596 179.443 176.870 -0.038 0.000 1.083 131 L CA 1.286 56.107 54.840 -0.032 0.000 0.752 131 L CB -0.491 41.556 42.059 -0.020 0.000 0.899 131 L HN 0.153 nan 8.230 nan 0.000 0.433 132 K N 0.728 121.104 120.400 -0.041 0.000 2.001 132 K HA -0.236 4.084 4.320 -0.000 0.000 0.214 132 K C 1.941 178.521 176.600 -0.034 0.000 1.050 132 K CA 1.906 58.170 56.287 -0.038 0.000 0.934 132 K CB -0.063 32.414 32.500 -0.038 0.000 0.718 132 K HN 0.332 nan 8.250 nan 0.000 0.443 133 E N 0.453 120.634 120.200 -0.032 0.000 2.049 133 E HA -0.236 4.114 4.350 -0.000 0.000 0.198 133 E C 2.220 178.803 176.600 -0.027 0.000 1.007 133 E CA 1.788 58.172 56.400 -0.027 0.000 0.809 133 E CB -0.339 29.345 29.700 -0.025 0.000 0.749 133 E HN 0.369 nan 8.360 nan 0.000 0.450 134 I N 1.034 121.587 120.570 -0.028 0.000 2.118 134 I HA -0.298 3.872 4.170 -0.000 0.000 0.241 134 I C 2.514 178.611 176.117 -0.033 0.000 1.070 134 I CA 1.078 62.361 61.300 -0.028 0.000 1.327 134 I CB -0.327 37.656 38.000 -0.028 0.000 1.034 134 I HN -0.025 nan 8.210 nan 0.000 0.405 135 V N 0.863 120.755 119.914 -0.038 0.000 2.295 135 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 135 V C 2.703 178.772 176.094 -0.042 0.000 1.049 135 V CA 1.989 64.263 62.300 -0.045 0.000 1.024 135 V CB -1.128 30.663 31.823 -0.054 0.000 0.648 135 V HN 0.529 nan 8.190 nan 0.000 0.447 136 A N 1.383 124.181 122.820 -0.037 0.000 1.948 136 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 136 A C 1.735 179.303 177.584 -0.028 0.000 1.177 136 A CA 2.199 54.217 52.037 -0.032 0.000 0.636 136 A CB -0.651 18.334 19.000 -0.026 0.000 0.815 136 A HN 0.766 nan 8.150 nan 0.000 0.449 137 D N -0.534 119.850 120.400 -0.026 0.000 2.342 137 D HA 0.121 4.761 4.640 -0.000 0.000 0.221 137 D C 0.812 177.097 176.300 -0.026 0.000 1.101 137 D CA 0.471 54.457 54.000 -0.023 0.000 0.837 137 D CB -0.620 40.169 40.800 -0.018 0.000 0.938 137 D HN 0.399 nan 8.370 nan 0.000 0.508 138 S N -0.592 115.088 115.700 -0.034 0.000 2.655 138 S HA 0.160 4.630 4.470 -0.000 0.000 0.265 138 S C 0.423 174.997 174.600 -0.044 0.000 1.240 138 S CA -0.684 57.493 58.200 -0.038 0.000 0.986 138 S CB 1.148 64.323 63.200 -0.043 0.000 0.985 138 S HN -0.028 nan 8.310 nan 0.000 0.562 139 D N 0.659 121.030 120.400 -0.048 0.000 2.561 139 D HA 0.215 4.855 4.640 -0.000 0.000 0.232 139 D C 0.560 176.804 176.300 -0.094 0.000 1.198 139 D CA -0.094 53.870 54.000 -0.059 0.000 0.826 139 D CB 0.259 41.036 40.800 -0.038 0.000 0.992 139 D HN 0.287 nan 8.370 nan 0.000 0.490 143 K N 1.169 121.506 120.400 -0.106 0.000 2.414 143 K HA 0.054 4.374 4.320 -0.000 0.000 0.272 143 K C 0.002 176.690 176.600 0.147 0.000 0.993 143 K CA -0.022 56.243 56.287 -0.037 0.000 0.964 143 K CB 0.652 33.055 32.500 -0.161 0.000 0.925 143 K HN 0.530 nan 8.250 nan 0.000 0.487 144 E N 0.449 120.717 120.200 0.113 0.000 2.529 144 E HA -0.084 4.266 4.350 -0.000 0.000 0.259 144 E C 0.586 177.240 176.600 0.090 0.000 0.966 144 E CA 0.927 57.400 56.400 0.123 0.000 0.937 144 E CB 0.058 29.815 29.700 0.094 0.000 0.923 144 E HN 0.745 nan 8.360 nan 0.000 0.468 145 G N 3.570 112.398 108.800 0.046 0.000 2.141 145 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.242 145 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.242 145 G C 0.328 175.278 174.900 0.083 0.000 0.982 145 G CA 0.512 45.629 45.100 0.028 0.000 0.662 145 G HN 0.779 nan 8.290 nan 0.000 0.527 146 Y N -0.227 120.165 120.300 0.153 0.000 2.293 146 Y HA 0.259 4.809 4.550 -0.001 0.000 0.291 146 Y C 2.103 178.283 175.900 0.466 0.000 1.137 146 Y CA 1.518 59.800 58.100 0.303 0.000 1.202 146 Y CB -0.398 38.242 38.460 0.301 0.000 0.990 146 Y HN 0.335 nan 8.280 nan 0.000 0.537 147 E N 0.628 120.627 120.200 -0.334 0.000 2.152 147 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 147 E C 2.083 178.769 176.600 0.144 0.000 0.983 147 E CA 1.062 57.423 56.400 -0.065 0.000 0.818 147 E CB -0.238 29.284 29.700 -0.297 0.000 0.758 147 E HN 0.447 nan 8.360 nan 0.000 0.467 148 N N -0.509 118.248 118.700 0.095 0.000 2.171 148 N HA -0.137 4.603 4.740 -0.000 0.000 0.184 148 N C 1.611 177.236 175.510 0.192 0.000 1.021 148 N CA 0.786 53.914 53.050 0.129 0.000 0.854 148 N CB -0.194 38.350 38.487 0.096 0.000 0.994 148 N HN 0.179 nan 8.380 nan 0.000 0.426 149 F N 1.031 121.023 119.950 0.069 0.000 2.026 149 F HA -0.159 4.368 4.527 -0.000 0.000 0.296 149 F C 1.961 177.772 175.800 0.018 0.000 1.133 149 F CA 1.568 59.562 58.000 -0.010 0.000 1.188 149 F CB -0.816 38.115 39.000 -0.115 0.000 0.968 149 F HN -0.095 nan 8.300 nan 0.000 0.476 150 F N 0.761 120.862 119.950 0.250 0.000 2.171 150 F HA -0.018 4.509 4.527 -0.000 0.000 0.300 150 F C 2.667 178.576 175.800 0.182 0.000 1.090 150 F CA 1.425 59.544 58.000 0.197 0.000 1.293 150 F CB -1.386 37.843 39.000 0.381 0.000 1.013 150 F HN 0.112 nan 8.300 nan 0.000 0.486 151 G N -0.323 108.676 108.800 0.333 0.000 2.402 151 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.216 151 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.216 151 G C 1.851 176.801 174.900 0.083 0.000 1.162 151 G CA 0.438 45.641 45.100 0.172 0.000 0.777 151 G HN 0.061 nan 8.290 nan 0.000 0.539 152 K N 0.419 120.868 120.400 0.082 0.000 2.097 152 K HA 0.082 4.401 4.320 -0.000 0.000 0.206 152 K C 2.493 179.159 176.600 0.111 0.000 1.049 152 K CA 0.589 56.937 56.287 0.102 0.000 0.933 152 K CB -0.680 31.856 32.500 0.059 0.000 0.717 152 K HN 0.360 nan 8.250 nan 0.000 0.442 153 L N 0.611 121.833 121.223 -0.002 0.000 2.072 153 L HA -0.167 4.173 4.340 -0.000 0.000 0.205 153 L C 2.680 179.587 176.870 0.061 0.000 1.079 153 L CA 1.045 55.878 54.840 -0.011 0.000 0.752 153 L CB -0.400 41.557 42.059 -0.171 0.000 0.906 153 L HN 0.118 nan 8.230 nan 0.000 0.436 154 Q N 0.333 120.164 119.800 0.052 0.000 2.119 154 Q HA -0.258 4.082 4.340 -0.000 0.000 0.201 154 Q C 2.161 178.129 176.000 -0.054 0.000 0.972 154 Q CA 1.654 57.445 55.803 -0.020 0.000 0.847 154 Q CB -0.247 28.326 28.738 -0.274 0.000 0.903 154 Q HN 0.418 nan 8.270 nan 0.000 0.433 155 Q N -1.004 118.764 119.800 -0.053 0.000 2.135 155 Q HA -0.216 4.123 4.340 -0.000 0.000 0.204 155 Q C 0.760 176.619 176.000 -0.235 0.000 0.981 155 Q CA 1.815 57.541 55.803 -0.128 0.000 0.856 155 Q CB -0.024 28.657 28.738 -0.095 0.000 0.902 155 Q HN 0.652 nan 8.270 nan 0.000 0.425 156 H N -1.883 117.177 119.070 -0.017 0.000 2.551 156 H HA 0.271 4.827 4.556 -0.000 0.000 0.271 156 H C 0.666 175.995 175.328 0.002 0.000 0.984 156 H CA 0.534 56.578 56.048 -0.006 0.000 1.164 156 H CB 0.870 30.629 29.762 -0.004 0.000 1.437 156 H HN 0.468 nan 8.280 nan 0.000 0.550 157 G N 1.314 110.156 108.800 0.069 0.000 2.249 157 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.273 157 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.273 157 G C -0.131 174.818 174.900 0.082 0.000 1.036 157 G CA 0.031 45.167 45.100 0.060 0.000 0.824 157 G HN 0.213 nan 8.290 nan 0.000 0.504 158 I N 0.747 121.373 120.570 0.094 0.000 2.587 158 I HA 0.173 4.343 4.170 -0.000 0.000 0.284 158 I C -1.619 174.567 176.117 0.117 0.000 1.134 158 I CA -3.034 58.318 61.300 0.087 0.000 1.410 158 I CB 0.024 38.057 38.000 0.055 0.000 1.392 158 I HN -0.085 nan 8.210 nan 0.000 0.545 159 P HA 0.071 nan 4.420 nan 0.000 0.264 159 P C -0.609 176.855 177.300 0.273 0.000 1.193 159 P CA 0.201 63.429 63.100 0.214 0.000 0.763 159 P CB 0.575 32.384 31.700 0.182 0.000 0.810 160 V N 5.147 125.258 119.914 0.328 0.000 2.525 160 V HA 0.367 4.487 4.120 -0.000 0.000 0.299 160 V C -0.739 175.588 176.094 0.388 0.000 1.034 160 V CA -0.408 62.094 62.300 0.337 0.000 0.863 160 V CB 1.348 33.342 31.823 0.285 0.000 0.999 160 V HN 0.373 nan 8.190 nan 0.000 0.423 161 F N 6.289 126.371 119.950 0.219 0.000 2.347 161 F HA 0.620 5.146 4.527 -0.001 0.000 0.366 161 F C -0.058 175.851 175.800 0.183 0.000 1.107 161 F CA -0.595 57.445 58.000 0.067 0.000 1.058 161 F CB 0.761 39.766 39.000 0.007 0.000 1.236 161 F HN 0.361 nan 8.300 nan 0.000 0.456 162 I N 6.909 127.448 120.570 -0.052 0.000 2.337 162 I HA 0.135 4.304 4.170 -0.000 0.000 0.291 162 I C -0.955 175.113 176.117 -0.082 0.000 1.046 162 I CA -0.368 60.966 61.300 0.055 0.000 1.324 162 I CB 0.632 38.690 38.000 0.097 0.000 1.409 162 I HN 0.432 nan 8.210 nan 0.000 0.494 163 F N 7.188 127.099 119.950 -0.064 0.000 2.430 163 F HA 0.467 4.994 4.527 -0.000 0.000 0.362 163 F C -0.270 175.547 175.800 0.029 0.000 1.103 163 F CA -1.081 56.889 58.000 -0.051 0.000 1.045 163 F CB 1.224 40.367 39.000 0.238 0.000 1.276 163 F HN 0.315 nan 8.300 nan 0.000 0.444 164 S N 3.722 119.547 115.700 0.209 0.000 2.521 164 S HA 0.731 5.200 4.470 -0.000 0.000 0.295 164 S C 0.370 174.969 174.600 -0.002 0.000 1.098 164 S CA -0.008 58.222 58.200 0.049 0.000 0.999 164 S CB 1.595 64.821 63.200 0.044 0.000 1.034 164 S HN 0.763 nan 8.310 nan 0.000 0.483 165 A N 3.813 126.603 122.820 -0.051 0.000 2.238 165 A HA 0.460 4.780 4.320 -0.000 0.000 0.208 165 A C 1.169 178.799 177.584 0.076 0.000 1.177 165 A CA 0.518 52.526 52.037 -0.048 0.000 0.804 165 A CB -0.858 18.081 19.000 -0.101 0.000 0.823 165 A HN 0.928 nan 8.150 nan 0.000 0.482 166 G N -0.320 108.506 108.800 0.044 0.000 2.514 166 G HA2 0.446 4.406 3.960 -0.000 0.000 0.245 166 G HA3 0.446 4.406 3.960 -0.000 0.000 0.245 166 G C -0.094 174.815 174.900 0.015 0.000 1.488 166 G CA -0.528 44.602 45.100 0.051 0.000 1.063 166 G HN 0.243 nan 8.290 nan 0.000 0.557 167 I N 0.658 121.203 120.570 -0.043 0.000 2.362 167 I HA 0.285 4.454 4.170 -0.000 0.000 0.289 167 I C 1.520 177.445 176.117 -0.320 0.000 0.994 167 I CA -0.413 60.833 61.300 -0.089 0.000 1.158 167 I CB 1.980 39.975 38.000 -0.008 0.000 1.315 167 I HN 0.587 nan 8.210 nan 0.000 0.451 168 G N 3.673 112.090 108.800 -0.638 0.000 2.408 168 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 168 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 168 G C 0.862 175.285 174.900 -0.796 0.000 1.150 168 G CA 0.641 45.000 45.100 -1.234 0.000 0.776 168 G HN 0.647 nan 8.290 nan 0.000 0.542 169 D N 0.148 120.275 120.400 -0.454 0.000 2.144 169 D HA -0.057 4.582 4.640 -0.000 0.000 0.200 169 D C 2.588 178.817 176.300 -0.117 0.000 0.978 169 D CA 0.592 54.540 54.000 -0.087 0.000 0.833 169 D CB -0.094 40.750 40.800 0.072 0.000 0.961 169 D HN 0.235 nan 8.370 nan 0.000 0.470 170 V N 0.773 120.585 119.914 -0.171 0.000 2.307 170 V HA -0.166 3.953 4.120 -0.000 0.000 0.245 170 V C 2.332 178.279 176.094 -0.246 0.000 1.045 170 V CA 1.056 63.261 62.300 -0.159 0.000 1.024 170 V CB -0.506 31.241 31.823 -0.126 0.000 0.651 170 V HN 0.249 nan 8.190 nan 0.000 0.449 171 L N -0.055 120.934 121.223 -0.389 0.000 1.989 171 L HA -0.241 4.099 4.340 -0.000 0.000 0.211 171 L C 2.702 179.209 176.870 -0.604 0.000 1.071 171 L CA 2.027 56.459 54.840 -0.680 0.000 0.749 171 L CB -0.340 41.241 42.059 -0.797 0.000 0.890 171 L HN 0.405 nan 8.230 nan 0.000 0.431 172 E N -0.509 119.425 120.200 -0.443 0.000 2.077 172 E HA -0.302 4.048 4.350 -0.000 0.000 0.193 172 E C 2.011 178.496 176.600 -0.192 0.000 0.989 172 E CA 1.399 57.577 56.400 -0.370 0.000 0.800 172 E CB -0.050 29.641 29.700 -0.015 0.000 0.746 172 E HN 0.450 nan 8.360 nan 0.000 0.452 173 E N 0.801 120.923 120.200 -0.129 0.000 2.077 173 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 173 E C 2.027 178.560 176.600 -0.112 0.000 0.989 173 E CA 0.824 57.175 56.400 -0.082 0.000 0.800 173 E CB -0.124 29.540 29.700 -0.061 0.000 0.746 173 E HN 0.017 nan 8.360 nan 0.000 0.452 174 V N 1.719 121.539 119.914 -0.155 0.000 2.252 174 V HA -0.316 3.803 4.120 -0.000 0.000 0.249 174 V C 2.486 178.483 176.094 -0.162 0.000 1.056 174 V CA 2.216 64.437 62.300 -0.132 0.000 1.022 174 V CB -0.870 30.909 31.823 -0.073 0.000 0.641 174 V HN 0.536 nan 8.190 nan 0.000 0.445 175 I N -0.946 119.475 120.570 -0.249 0.000 2.439 175 I HA -0.144 4.026 4.170 -0.000 0.000 0.251 175 I C 2.590 178.591 176.117 -0.194 0.000 1.139 175 I CA 1.798 62.915 61.300 -0.305 0.000 1.438 175 I CB -0.579 37.122 38.000 -0.499 0.000 1.085 175 I HN 0.166 nan 8.210 nan 0.000 0.427 176 R N 1.408 121.858 120.500 -0.083 0.000 2.066 176 R HA -0.148 4.191 4.340 -0.000 0.000 0.232 176 R C 2.304 178.587 176.300 -0.029 0.000 1.131 176 R CA 1.824 57.935 56.100 0.018 0.000 0.955 176 R CB -0.343 30.012 30.300 0.092 0.000 0.851 176 R HN 0.502 nan 8.270 nan 0.000 0.432 177 Q N -0.203 119.570 119.800 -0.045 0.000 2.170 177 Q HA -0.099 4.241 4.340 -0.000 0.000 0.203 177 Q C 1.900 177.878 176.000 -0.037 0.000 0.976 177 Q CA 1.461 57.241 55.803 -0.039 0.000 0.858 177 Q CB -0.049 28.662 28.738 -0.045 0.000 0.907 177 Q HN 0.463 nan 8.270 nan 0.000 0.433 178 A N 0.287 123.064 122.820 -0.073 0.000 2.206 178 A HA 0.216 4.536 4.320 -0.000 0.000 0.211 178 A C 1.553 179.154 177.584 0.028 0.000 1.158 178 A CA 0.781 52.792 52.037 -0.043 0.000 0.761 178 A CB -0.452 18.431 19.000 -0.195 0.000 0.801 178 A HN 0.472 nan 8.150 nan 0.000 0.473 179 G N -1.290 107.496 108.800 -0.024 0.000 2.160 179 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.251 179 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.251 179 G C 0.697 175.524 174.900 -0.122 0.000 1.008 179 G CA 0.921 46.012 45.100 -0.015 0.000 0.724 179 G HN 1.663 nan 8.290 nan 0.000 0.514 180 V N -3.790 115.949 119.914 -0.292 0.000 3.176 180 V HA 0.495 4.615 4.120 -0.000 0.000 0.332 180 V C 0.649 176.273 176.094 -0.783 0.000 1.414 180 V CA -0.532 61.387 62.300 -0.635 0.000 1.133 180 V CB 0.007 31.499 31.823 -0.551 0.000 1.088 180 V HN 0.445 nan 8.190 nan 0.000 0.473 181 Y N 3.974 123.907 120.300 -0.613 0.000 2.736 181 Y HA 0.465 5.014 4.550 -0.000 0.000 0.339 181 Y C 0.545 176.306 175.900 -0.232 0.000 1.301 181 Y CA -1.628 56.253 58.100 -0.365 0.000 1.676 181 Y CB -1.147 37.180 38.460 -0.222 0.000 1.725 181 Y HN 0.433 nan 8.280 nan 0.000 0.466 182 H N 0.316 119.502 119.070 0.194 0.000 2.544 182 H HA 0.097 4.652 4.556 -0.000 0.000 0.365 182 H C 1.505 176.873 175.328 0.067 0.000 1.268 182 H CA 0.500 56.607 56.048 0.098 0.000 1.400 182 H CB 0.826 30.668 29.762 0.132 0.000 1.538 182 H HN 0.421 nan 8.280 nan 0.000 0.597 183 S N 0.731 116.530 115.700 0.164 0.000 2.419 183 S HA -0.217 4.253 4.470 -0.000 0.000 0.235 183 S C 1.330 176.010 174.600 0.134 0.000 1.019 183 S CA 1.224 59.473 58.200 0.082 0.000 0.982 183 S CB -0.315 62.914 63.200 0.049 0.000 0.789 183 S HN 0.758 nan 8.310 nan 0.000 0.490 184 N N 1.482 120.298 118.700 0.192 0.000 2.550 184 N HA -0.019 4.721 4.740 -0.000 0.000 0.186 184 N C -0.071 175.601 175.510 0.270 0.000 1.110 184 N CA 0.249 53.423 53.050 0.206 0.000 0.912 184 N CB -0.362 38.235 38.487 0.184 0.000 0.968 184 N HN 0.380 nan 8.380 nan 0.000 0.448 185 V N 1.242 121.341 119.914 0.309 0.000 2.350 185 V HA 0.217 4.337 4.120 -0.000 0.000 0.276 185 V C 0.159 176.441 176.094 0.313 0.000 1.028 185 V CA -0.857 61.657 62.300 0.358 0.000 0.860 185 V CB 1.302 33.398 31.823 0.454 0.000 0.990 185 V HN 0.136 nan 8.190 nan 0.000 0.453 186 K N 4.278 124.795 120.400 0.195 0.000 2.235 186 K HA 0.620 4.940 4.320 -0.000 0.000 0.266 186 K C -1.287 175.235 176.600 -0.129 0.000 0.980 186 K CA -0.479 55.834 56.287 0.044 0.000 0.849 186 K CB 1.850 34.306 32.500 -0.075 0.000 1.098 186 K HN 0.474 nan 8.250 nan 0.000 0.445 187 V N 4.805 124.689 119.914 -0.050 0.000 2.370 187 V HA 0.264 4.383 4.120 -0.000 0.000 0.279 187 V C -0.385 175.650 176.094 -0.098 0.000 1.029 187 V CA -0.844 61.397 62.300 -0.099 0.000 0.870 187 V CB 1.544 33.373 31.823 0.009 0.000 0.984 187 V HN 0.473 nan 8.190 nan 0.000 0.451 188 V N 4.733 124.472 119.914 -0.292 0.000 2.357 188 V HA 0.705 4.825 4.120 -0.000 0.000 0.284 188 V C 0.084 176.227 176.094 0.082 0.000 1.018 188 V CA 0.237 62.442 62.300 -0.157 0.000 0.841 188 V CB 1.445 32.942 31.823 -0.544 0.000 0.991 188 V HN 0.955 nan 8.190 nan 0.000 0.437 189 S N 3.863 119.696 115.700 0.222 0.000 2.790 189 S HA 0.460 4.929 4.470 -0.000 0.000 0.292 189 S C -1.180 173.491 174.600 0.118 0.000 1.197 189 S CA -0.805 57.431 58.200 0.060 0.000 0.851 189 S CB 1.697 64.746 63.200 -0.251 0.000 1.217 189 S HN 0.653 nan 8.310 nan 0.000 0.526 190 N N 1.780 120.484 118.700 0.006 0.000 2.482 190 N HA 0.330 5.070 4.740 -0.000 0.000 0.242 190 N C -1.043 174.534 175.510 0.112 0.000 1.100 190 N CA 0.230 53.349 53.050 0.115 0.000 0.946 190 N CB -0.297 38.217 38.487 0.045 0.000 1.227 190 N HN 0.321 nan 8.380 nan 0.000 0.508 194 F N 1.800 121.684 119.950 -0.109 0.000 2.507 194 F HA 0.401 4.928 4.527 -0.000 0.000 0.327 194 F C 1.041 176.804 175.800 -0.062 0.000 1.068 194 F CA -0.661 57.285 58.000 -0.091 0.000 0.965 194 F CB 1.186 40.138 39.000 -0.080 0.000 1.192 194 F HN 0.198 nan 8.300 nan 0.000 0.476 195 D N -0.133 120.352 120.400 0.141 0.000 2.469 195 D HA 0.117 4.757 4.640 -0.000 0.000 0.278 195 D C 0.820 177.157 176.300 0.062 0.000 1.231 195 D CA -0.296 53.746 54.000 0.070 0.000 1.075 195 D CB 0.131 40.956 40.800 0.040 0.000 1.121 195 D HN 0.628 nan 8.370 nan 0.000 0.571 196 E N -0.890 119.329 120.200 0.033 0.000 2.097 196 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 196 E C 1.040 177.645 176.600 0.008 0.000 1.000 196 E CA 1.115 57.525 56.400 0.017 0.000 0.804 196 E CB -0.163 29.543 29.700 0.010 0.000 0.740 196 E HN 0.377 nan 8.360 nan 0.000 0.454 197 N N -0.226 118.482 118.700 0.012 0.000 2.370 197 N HA 0.008 4.748 4.740 -0.000 0.000 0.198 197 N C 0.561 176.062 175.510 -0.014 0.000 1.156 197 N CA 0.810 53.859 53.050 -0.002 0.000 0.839 197 N CB 1.039 39.528 38.487 0.003 0.000 0.989 197 N HN 0.214 nan 8.380 nan 0.000 0.468 198 G N 0.662 109.458 108.800 -0.006 0.000 2.273 198 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.280 198 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.280 198 G C -0.249 174.662 174.900 0.017 0.000 1.047 198 G CA 0.107 45.161 45.100 -0.076 0.000 0.869 198 G HN 0.186 nan 8.290 nan 0.000 0.502 199 V N 0.989 121.003 119.914 0.166 0.000 2.417 199 V HA 0.554 4.674 4.120 -0.000 0.000 0.291 199 V C 0.796 177.046 176.094 0.260 0.000 1.024 199 V CA -1.009 61.410 62.300 0.199 0.000 0.861 199 V CB 1.697 33.568 31.823 0.080 0.000 0.985 199 V HN 0.599 nan 8.190 nan 0.000 0.436 200 L N 5.789 127.144 121.223 0.220 0.000 2.706 200 L HA -0.002 4.338 4.340 -0.000 0.000 0.282 200 L C 1.183 177.964 176.870 -0.148 0.000 1.219 200 L CA 1.123 55.846 54.840 -0.195 0.000 0.935 200 L CB -0.037 41.884 42.059 -0.231 0.000 1.204 200 L HN 0.895 nan 8.230 nan 0.000 0.491 201 K N 3.349 123.619 120.400 -0.217 0.000 2.450 201 K HA 0.578 4.897 4.320 -0.000 0.000 0.206 201 K C 0.435 176.970 176.600 -0.109 0.000 1.148 201 K CA 0.169 56.389 56.287 -0.111 0.000 1.014 201 K CB 0.625 33.091 32.500 -0.057 0.000 0.966 201 K HN 0.712 nan 8.250 nan 0.000 0.566 202 G N 0.294 108.960 108.800 -0.223 0.000 2.348 202 G HA2 0.411 4.370 3.960 -0.000 0.000 0.296 202 G HA3 0.411 4.370 3.960 -0.000 0.000 0.296 202 G C -2.059 172.647 174.900 -0.322 0.000 1.258 202 G CA -0.924 44.113 45.100 -0.105 0.000 0.868 202 G HN 0.015 nan 8.290 nan 0.000 0.488 203 F N 0.631 120.512 119.950 -0.115 0.000 2.576 203 F HA 0.617 5.144 4.527 -0.000 0.000 0.313 203 F C 0.467 176.240 175.800 -0.046 0.000 1.078 203 F CA -0.690 57.236 58.000 -0.124 0.000 0.921 203 F CB 2.681 41.592 39.000 -0.148 0.000 1.232 203 F HN 0.221 nan 8.300 nan 0.000 0.459 204 K N 1.354 121.830 120.400 0.127 0.000 2.118 204 K HA 0.624 4.944 4.320 -0.000 0.000 0.264 204 K C 0.573 177.252 176.600 0.132 0.000 1.000 204 K CA 0.183 56.528 56.287 0.096 0.000 0.929 204 K CB 1.064 33.605 32.500 0.068 0.000 1.021 204 K HN 0.860 nan 8.250 nan 0.000 0.463 205 G N 1.803 110.658 108.800 0.091 0.000 2.552 205 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.265 205 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.265 205 G C -0.878 174.080 174.900 0.097 0.000 1.234 205 G CA -0.368 44.784 45.100 0.086 0.000 0.944 205 G HN 0.639 nan 8.290 nan 0.000 0.568 206 E N -0.220 120.037 120.200 0.095 0.000 2.191 206 E HA 0.482 4.831 4.350 -0.000 0.000 0.278 206 E C 0.105 176.756 176.600 0.084 0.000 0.972 206 E CA -0.992 55.463 56.400 0.092 0.000 0.804 206 E CB 2.043 31.797 29.700 0.089 0.000 1.110 206 E HN 0.570 nan 8.360 nan 0.000 0.394 207 L N 3.927 125.191 121.223 0.069 0.000 2.640 207 L HA -0.013 4.327 4.340 -0.000 0.000 0.280 207 L C -0.822 176.012 176.870 -0.060 0.000 1.229 207 L CA 1.019 55.866 54.840 0.012 0.000 0.919 207 L CB -0.026 42.036 42.059 0.005 0.000 1.168 207 L HN 0.446 nan 8.230 nan 0.000 0.496 208 I N 5.998 126.501 120.570 -0.112 0.000 2.336 208 I HA 0.361 4.531 4.170 -0.000 0.000 0.292 208 I C -0.145 175.689 176.117 -0.471 0.000 0.991 208 I CA -0.551 60.623 61.300 -0.210 0.000 1.227 208 I CB 0.851 38.842 38.000 -0.014 0.000 1.366 208 I HN 0.828 nan 8.210 nan 0.000 0.466 209 H N 3.086 121.832 119.070 -0.540 0.000 3.043 209 H HA 0.376 4.932 4.556 -0.000 0.000 0.302 209 H C 0.420 175.452 175.328 -0.494 0.000 1.506 209 H CA -0.885 54.673 56.048 -0.817 0.000 1.282 209 H CB 0.807 29.929 29.762 -1.066 0.000 1.914 209 H HN 0.116 nan 8.280 nan 0.000 0.625 210 V N -0.442 119.322 119.914 -0.250 0.000 2.594 210 V HA -0.127 3.993 4.120 -0.000 0.000 0.253 210 V C 0.501 176.362 176.094 -0.388 0.000 1.069 210 V CA 1.771 63.831 62.300 -0.400 0.000 1.082 210 V CB -0.914 30.573 31.823 -0.561 0.000 0.680 210 V HN 0.632 nan 8.190 nan 0.000 0.469 211 F N 1.093 121.032 119.950 -0.017 0.000 2.721 211 F HA 0.309 4.836 4.527 -0.001 0.000 0.301 211 F C 1.422 177.100 175.800 -0.202 0.000 1.096 211 F CA 0.102 58.040 58.000 -0.104 0.000 1.308 211 F CB -0.357 38.573 39.000 -0.117 0.000 1.086 211 F HN 0.482 nan 8.300 nan 0.000 0.587 212 N N -0.017 118.440 118.700 -0.405 0.000 2.389 212 N HA 0.027 4.767 4.740 -0.000 0.000 0.260 212 N C 0.725 176.233 175.510 -0.003 0.000 1.191 212 N CA -0.022 52.971 53.050 -0.096 0.000 0.885 212 N CB -0.287 38.029 38.487 -0.284 0.000 1.162 212 N HN 0.114 nan 8.380 nan 0.000 0.512 213 K N -0.366 120.014 120.400 -0.034 0.000 2.288 213 K HA -0.150 4.169 4.320 -0.000 0.000 0.201 213 K C 1.236 178.019 176.600 0.304 0.000 1.048 213 K CA 0.689 56.963 56.287 -0.021 0.000 0.956 213 K CB -0.206 32.060 32.500 -0.391 0.000 0.746 213 K HN 0.385 nan 8.250 nan 0.000 0.461 214 H N 2.304 121.478 119.070 0.174 0.000 2.319 214 H HA -0.174 4.381 4.556 -0.000 0.000 0.297 214 H C 1.381 176.822 175.328 0.190 0.000 1.097 214 H CA 2.285 58.437 56.048 0.172 0.000 1.285 214 H CB 0.041 29.884 29.762 0.135 0.000 1.368 214 H HN 0.154 nan 8.280 nan 0.000 0.495 215 D N -0.507 119.994 120.400 0.168 0.000 2.092 215 D HA -0.122 4.517 4.640 -0.000 0.000 0.193 215 D C 2.476 178.837 176.300 0.102 0.000 0.994 215 D CA 1.561 55.619 54.000 0.098 0.000 0.828 215 D CB -1.115 39.799 40.800 0.190 0.000 0.963 215 D HN 0.613 nan 8.370 nan 0.000 0.450 216 G N 0.711 109.665 108.800 0.257 0.000 2.432 216 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.219 216 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.219 216 G C 1.718 176.670 174.900 0.086 0.000 1.135 216 G CA 1.260 46.517 45.100 0.261 0.000 0.767 216 G HN 0.409 nan 8.290 nan 0.000 0.550 217 A N 0.709 123.653 122.820 0.205 0.000 1.877 217 A HA 0.063 4.383 4.320 -0.000 0.000 0.216 217 A C 2.343 179.924 177.584 -0.006 0.000 1.186 217 A CA 1.207 53.294 52.037 0.082 0.000 0.620 217 A CB -0.354 18.734 19.000 0.147 0.000 0.822 217 A HN 0.296 nan 8.150 nan 0.000 0.443 218 L N -0.562 120.610 121.223 -0.084 0.000 2.156 218 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 218 L C 1.806 178.675 176.870 -0.002 0.000 1.095 218 L CA 1.556 56.346 54.840 -0.083 0.000 0.770 218 L CB -0.981 40.969 42.059 -0.182 0.000 0.914 218 L HN 0.446 nan 8.230 nan 0.000 0.439 219 K N 0.071 120.480 120.400 0.015 0.000 2.589 219 K HA -0.029 4.290 4.320 -0.000 0.000 0.192 219 K C 0.753 177.383 176.600 0.050 0.000 1.029 219 K CA 0.165 56.474 56.287 0.036 0.000 1.031 219 K CB 0.043 32.569 32.500 0.044 0.000 0.821 219 K HN 0.298 nan 8.250 nan 0.000 0.502 220 N N 0.001 118.750 118.700 0.082 0.000 2.241 220 N HA 0.035 4.775 4.740 -0.000 0.000 0.238 220 N C 0.278 175.894 175.510 0.176 0.000 1.244 220 N CA 0.119 53.227 53.050 0.096 0.000 0.880 220 N CB 0.910 39.430 38.487 0.054 0.000 1.179 220 N HN -0.002 nan 8.380 nan 0.000 0.513 221 T N 1.381 116.039 114.554 0.173 0.000 2.693 221 T HA -0.254 4.095 4.350 -0.000 0.000 0.263 221 T C 1.225 175.987 174.700 0.104 0.000 1.046 221 T CA 1.794 63.982 62.100 0.147 0.000 1.160 221 T CB -0.232 68.679 68.868 0.073 0.000 0.853 221 T HN 0.400 nan 8.240 nan 0.000 0.462 222 D N 0.109 120.550 120.400 0.068 0.000 2.156 222 D HA -0.195 4.444 4.640 -0.000 0.000 0.190 222 D C 1.807 178.116 176.300 0.015 0.000 0.998 222 D CA 1.872 55.896 54.000 0.039 0.000 0.842 222 D CB -0.741 40.082 40.800 0.040 0.000 0.974 222 D HN 0.490 nan 8.370 nan 0.000 0.447 223 Y N 1.233 121.447 120.300 -0.143 0.000 2.002 223 Y HA -0.341 4.208 4.550 -0.000 0.000 0.268 223 Y C 2.465 178.183 175.900 -0.303 0.000 1.177 223 Y CA 1.873 59.805 58.100 -0.280 0.000 1.111 223 Y CB -0.758 37.429 38.460 -0.456 0.000 0.952 223 Y HN -0.148 nan 8.280 nan 0.000 0.491 224 F N 0.352 120.283 119.950 -0.032 0.000 2.216 224 F HA -0.209 4.318 4.527 -0.000 0.000 0.300 224 F C 2.855 178.578 175.800 -0.128 0.000 1.085 224 F CA 1.479 59.404 58.000 -0.125 0.000 1.326 224 F CB -1.227 37.730 39.000 -0.070 0.000 1.027 224 F HN 0.223 nan 8.300 nan 0.000 0.497 225 S N -0.572 115.163 115.700 0.060 0.000 2.406 225 S HA -0.205 4.265 4.470 -0.000 0.000 0.228 225 S C 1.789 176.368 174.600 -0.035 0.000 1.020 225 S CA 0.825 59.035 58.200 0.016 0.000 0.965 225 S CB -0.706 62.504 63.200 0.017 0.000 0.798 225 S HN 0.491 nan 8.310 nan 0.000 0.488 226 Q N 0.467 120.211 119.800 -0.093 0.000 2.291 226 Q HA 0.171 4.511 4.340 -0.000 0.000 0.205 226 Q C 0.686 176.608 176.000 -0.130 0.000 0.970 226 Q CA 0.761 56.493 55.803 -0.118 0.000 0.876 226 Q CB -0.278 28.364 28.738 -0.160 0.000 0.935 226 Q HN 0.574 nan 8.270 nan 0.000 0.455 227 L N 0.447 121.583 121.223 -0.145 0.000 3.108 227 L HA 0.192 4.531 4.340 -0.000 0.000 0.251 227 L C 1.383 178.238 176.870 -0.024 0.000 1.315 227 L CA -0.199 54.579 54.840 -0.103 0.000 1.048 227 L CB 0.146 42.107 42.059 -0.164 0.000 1.432 227 L HN 0.023 nan 8.230 nan 0.000 0.543 228 K N 0.576 120.965 120.400 -0.019 0.000 2.147 228 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 228 K C 0.917 177.518 176.600 0.003 0.000 1.049 228 K CA 1.327 57.613 56.287 -0.002 0.000 0.936 228 K CB 0.332 32.828 32.500 -0.006 0.000 0.722 228 K HN 0.421 nan 8.250 nan 0.000 0.446 229 D N 0.554 120.954 120.400 0.000 0.000 2.317 229 D HA -0.066 4.573 4.640 -0.000 0.000 0.211 229 D C -0.074 176.237 176.300 0.019 0.000 0.966 229 D CA 0.610 54.614 54.000 0.008 0.000 0.876 229 D CB -0.167 40.636 40.800 0.005 0.000 0.927 229 D HN 0.195 nan 8.370 nan 0.000 0.519 230 N N 0.475 119.189 118.700 0.023 0.000 3.124 230 N HA 0.017 4.757 4.740 -0.000 0.000 0.284 230 N C 0.696 176.237 175.510 0.051 0.000 1.209 230 N CA -0.123 52.952 53.050 0.043 0.000 1.149 230 N CB 0.490 39.007 38.487 0.050 0.000 1.434 230 N HN -0.075 nan 8.380 nan 0.000 0.529 231 S N -1.044 114.681 115.700 0.042 0.000 2.593 231 S HA 0.119 4.589 4.470 -0.000 0.000 0.217 231 S C 0.437 175.069 174.600 0.054 0.000 0.966 231 S CA -0.304 57.915 58.200 0.032 0.000 0.914 231 S CB 0.057 63.264 63.200 0.012 0.000 0.776 231 S HN 0.244 nan 8.310 nan 0.000 0.523 232 N N 1.687 120.438 118.700 0.084 0.000 2.425 232 N HA 0.582 5.322 4.740 -0.000 0.000 0.268 232 N C -1.309 174.264 175.510 0.105 0.000 0.991 232 N CA -0.297 52.822 53.050 0.115 0.000 0.931 232 N CB 1.295 39.853 38.487 0.119 0.000 1.130 232 N HN 0.224 nan 8.380 nan 0.000 0.493 233 I N 2.251 122.887 120.570 0.110 0.000 2.465 233 I HA 0.435 4.604 4.170 -0.000 0.000 0.291 233 I C -0.128 176.067 176.117 0.130 0.000 1.014 233 I CA -0.464 60.907 61.300 0.119 0.000 1.093 233 I CB 1.897 39.958 38.000 0.101 0.000 1.267 233 I HN 0.287 nan 8.210 nan 0.000 0.431 234 I N 6.429 127.090 120.570 0.151 0.000 2.339 234 I HA 0.407 4.577 4.170 -0.000 0.000 0.290 234 I C -0.670 175.567 176.117 0.202 0.000 0.994 234 I CA -0.528 60.872 61.300 0.167 0.000 1.191 234 I CB 1.434 39.537 38.000 0.173 0.000 1.343 234 I HN 0.388 nan 8.210 nan 0.000 0.458 235 L N 7.899 129.240 121.223 0.196 0.000 2.307 235 L HA 0.643 4.982 4.340 -0.000 0.000 0.284 235 L C -1.410 175.607 176.870 0.245 0.000 1.023 235 L CA -0.525 54.450 54.840 0.224 0.000 0.810 235 L CB 1.122 43.294 42.059 0.189 0.000 1.231 235 L HN 0.502 nan 8.230 nan 0.000 0.423 236 L N 5.498 126.873 121.223 0.253 0.000 2.362 236 L HA 0.911 5.250 4.340 -0.000 0.000 0.275 236 L C 0.203 177.218 176.870 0.242 0.000 0.998 236 L CA -0.143 54.836 54.840 0.232 0.000 0.820 236 L CB 1.756 43.934 42.059 0.199 0.000 1.270 236 L HN 0.707 nan 8.230 nan 0.000 0.415 237 G N 0.375 109.316 108.800 0.236 0.000 2.721 237 G HA2 0.463 4.423 3.960 -0.000 0.000 0.296 237 G HA3 0.463 4.423 3.960 -0.000 0.000 0.296 237 G C -0.905 174.081 174.900 0.143 0.000 1.383 237 G CA -0.098 45.130 45.100 0.213 0.000 0.788 237 G HN 0.580 nan 8.290 nan 0.000 0.500 238 D N -1.919 118.577 120.400 0.160 0.000 2.520 238 D HA 0.137 4.777 4.640 -0.000 0.000 0.223 238 D C 0.752 177.222 176.300 0.283 0.000 1.186 238 D CA 0.608 54.720 54.000 0.186 0.000 0.821 238 D CB 0.513 41.393 40.800 0.133 0.000 1.072 238 D HN 0.535 nan 8.370 nan 0.000 0.518 239 S N -0.761 115.083 115.700 0.241 0.000 2.671 239 S HA 0.291 4.760 4.470 -0.000 0.000 0.299 239 S C 0.952 175.634 174.600 0.137 0.000 1.116 239 S CA -0.583 57.753 58.200 0.227 0.000 0.912 239 S CB 2.731 66.014 63.200 0.139 0.000 1.130 239 S HN -0.217 nan 8.310 nan 0.000 0.501 240 Q N 1.017 120.850 119.800 0.056 0.000 2.096 240 Q HA -0.059 4.281 4.340 -0.000 0.000 0.204 240 Q C 2.135 178.155 176.000 0.033 0.000 0.982 240 Q CA 2.233 58.026 55.803 -0.017 0.000 0.850 240 Q CB -1.213 27.552 28.738 0.045 0.000 0.901 240 Q HN 0.995 nan 8.270 nan 0.000 0.422 241 G N 1.141 110.010 108.800 0.114 0.000 2.432 241 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.219 241 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.219 241 G C 0.908 175.824 174.900 0.026 0.000 1.135 241 G CA 0.838 46.001 45.100 0.105 0.000 0.767 241 G HN 0.279 nan 8.290 nan 0.000 0.550 242 D N 0.372 120.793 120.400 0.035 0.000 2.310 242 D HA -0.023 4.617 4.640 -0.000 0.000 0.212 242 D C 2.415 178.741 176.300 0.044 0.000 0.965 242 D CA 0.226 54.256 54.000 0.049 0.000 0.879 242 D CB -0.074 40.815 40.800 0.148 0.000 0.921 242 D HN 0.321 nan 8.370 nan 0.000 0.510 243 L N 0.138 121.332 121.223 -0.048 0.000 2.456 243 L HA -0.064 4.276 4.340 -0.000 0.000 0.224 243 L C 1.253 178.107 176.870 -0.028 0.000 1.148 243 L CA 0.502 55.260 54.840 -0.136 0.000 0.825 243 L CB -0.060 41.827 42.059 -0.286 0.000 0.937 243 L HN -0.107 nan 8.230 nan 0.000 0.450 247 D N 0.864 121.214 120.400 -0.082 0.000 2.263 247 D HA -0.009 4.631 4.640 -0.000 0.000 0.208 247 D C 1.730 177.930 176.300 -0.167 0.000 0.971 247 D CA 1.867 55.837 54.000 -0.051 0.000 0.867 247 D CB -0.047 40.823 40.800 0.117 0.000 0.929 247 D HN 0.533 nan 8.370 nan 0.000 0.492 248 G N -0.288 108.303 108.800 -0.349 0.000 3.284 248 G HA2 0.155 4.114 3.960 -0.000 0.000 0.236 248 G HA3 0.155 4.114 3.960 -0.000 0.000 0.236 248 G C 0.347 174.915 174.900 -0.553 0.000 1.158 248 G CA -0.217 44.652 45.100 -0.386 0.000 0.774 248 G HN 0.052 nan 8.290 nan 0.000 0.545 249 V N 1.464 121.029 119.914 -0.582 0.000 2.555 249 V HA 0.349 4.468 4.120 -0.000 0.000 0.286 249 V C 1.717 177.707 176.094 -0.172 0.000 1.044 249 V CA 0.226 62.255 62.300 -0.451 0.000 1.026 249 V CB 0.933 32.547 31.823 -0.348 0.000 0.981 249 V HN 0.359 nan 8.190 nan 0.000 0.480 250 A N 5.476 128.257 122.820 -0.065 0.000 1.859 250 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 250 A C 0.807 178.370 177.584 -0.035 0.000 1.209 250 A CA 2.281 54.304 52.037 -0.024 0.000 0.639 250 A CB -0.611 18.395 19.000 0.010 0.000 0.835 250 A HN 1.073 nan 8.150 nan 0.000 0.450 251 N N -2.968 115.713 118.700 -0.032 0.000 2.242 251 N HA 0.535 5.275 4.740 -0.000 0.000 0.292 251 N C -1.420 174.066 175.510 -0.040 0.000 1.125 251 N CA -0.829 52.200 53.050 -0.035 0.000 0.783 251 N CB 2.467 40.938 38.487 -0.027 0.000 1.558 251 N HN 0.011 nan 8.380 nan 0.000 0.472 252 V N 0.965 120.848 119.914 -0.051 0.000 2.409 252 V HA 0.285 4.405 4.120 -0.000 0.000 0.291 252 V C 0.701 176.740 176.094 -0.092 0.000 1.020 252 V CA -0.458 61.810 62.300 -0.054 0.000 0.848 252 V CB 0.991 32.783 31.823 -0.051 0.000 0.990 252 V HN 0.959 nan 8.190 nan 0.000 0.430 253 E N 2.527 122.660 120.200 -0.111 0.000 2.094 253 E HA 0.149 4.498 4.350 -0.000 0.000 0.193 253 E C -0.057 176.228 176.600 -0.524 0.000 0.950 253 E CA 0.305 56.540 56.400 -0.274 0.000 0.842 253 E CB 0.452 30.048 29.700 -0.173 0.000 0.816 253 E HN 0.756 nan 8.360 nan 0.000 0.465 254 H N -0.353 118.722 119.070 0.009 0.000 2.782 254 H HA 0.397 4.952 4.556 -0.000 0.000 0.347 254 H C -1.153 174.189 175.328 0.022 0.000 1.038 254 H CA -0.583 55.473 56.048 0.013 0.000 1.255 254 H CB 1.734 31.504 29.762 0.014 0.000 1.623 254 H HN 0.147 nan 8.280 nan 0.000 0.525 255 I N 3.955 124.598 120.570 0.123 0.000 2.466 255 I HA 0.260 4.430 4.170 -0.000 0.000 0.289 255 I C -1.532 174.646 176.117 0.101 0.000 1.026 255 I CA -1.010 60.348 61.300 0.097 0.000 1.078 255 I CB 1.699 39.730 38.000 0.053 0.000 1.249 255 I HN 0.301 nan 8.210 nan 0.000 0.429 256 L N 8.184 129.475 121.223 0.112 0.000 2.313 256 L HA 0.540 4.880 4.340 -0.000 0.000 0.283 256 L C -1.122 175.829 176.870 0.136 0.000 1.013 256 L CA -0.080 54.830 54.840 0.117 0.000 0.816 256 L CB 1.206 43.338 42.059 0.121 0.000 1.236 256 L HN 0.499 nan 8.230 nan 0.000 0.419 257 K N 6.502 126.991 120.400 0.148 0.000 2.358 257 K HA 0.600 4.920 4.320 -0.000 0.000 0.260 257 K C -1.260 175.531 176.600 0.318 0.000 0.956 257 K CA -0.335 56.085 56.287 0.222 0.000 0.834 257 K CB 1.802 34.377 32.500 0.126 0.000 1.102 257 K HN 0.505 nan 8.250 nan 0.000 0.431 258 I N 1.786 122.517 120.570 0.268 0.000 2.418 258 I HA 0.349 4.518 4.170 -0.000 0.000 0.287 258 I C 0.103 176.067 176.117 -0.254 0.000 1.008 258 I CA -0.697 60.617 61.300 0.023 0.000 1.104 258 I CB 2.113 40.089 38.000 -0.040 0.000 1.264 258 I HN 0.655 nan 8.210 nan 0.000 0.438 259 G N 5.207 113.575 108.800 -0.722 0.000 2.478 259 G HA2 0.514 4.474 3.960 -0.000 0.000 0.317 259 G HA3 0.514 4.474 3.960 -0.000 0.000 0.317 259 G C -1.357 173.185 174.900 -0.597 0.000 1.259 259 G CA -0.352 44.035 45.100 -1.188 0.000 0.933 259 G HN 0.371 nan 8.290 nan 0.000 0.478 260 Y N 1.792 121.931 120.300 -0.268 0.000 2.486 260 Y HA 0.228 4.778 4.550 -0.000 0.000 0.348 260 Y C 0.422 176.247 175.900 -0.124 0.000 1.000 260 Y CA -0.490 57.512 58.100 -0.164 0.000 1.253 260 Y CB 1.540 39.917 38.460 -0.138 0.000 1.140 260 Y HN 0.360 nan 8.280 nan 0.000 0.526 261 L N 5.296 126.448 121.223 -0.118 0.000 2.302 261 L HA 0.330 4.670 4.340 -0.000 0.000 0.285 261 L C 0.348 177.046 176.870 -0.286 0.000 1.090 261 L CA 0.232 54.879 54.840 -0.321 0.000 0.866 261 L CB -0.096 41.660 42.059 -0.504 0.000 1.244 261 L HN 0.586 nan 8.230 nan 0.000 0.435 262 N N 2.246 120.736 118.700 -0.349 0.000 2.353 262 N HA 0.090 4.830 4.740 -0.000 0.000 0.185 262 N C -0.455 174.571 175.510 -0.807 0.000 1.098 262 N CA 0.206 52.877 53.050 -0.631 0.000 0.872 262 N CB 0.390 38.317 38.487 -0.933 0.000 0.970 262 N HN 0.580 nan 8.380 nan 0.000 0.467 263 D N -0.886 119.222 120.400 -0.486 0.000 2.694 263 D HA 0.239 4.879 4.640 -0.000 0.000 0.260 263 D C -0.725 175.464 176.300 -0.185 0.000 1.250 263 D CA -0.490 53.321 54.000 -0.315 0.000 0.763 263 D CB 1.125 41.793 40.800 -0.220 0.000 1.311 263 D HN -0.150 nan 8.370 nan 0.000 0.420 264 R N 0.535 120.986 120.500 -0.082 0.000 3.405 264 R HA -0.145 4.195 4.340 -0.000 0.000 0.258 264 R C 0.911 177.145 176.300 -0.110 0.000 1.030 264 R CA 0.376 56.444 56.100 -0.054 0.000 0.691 264 R CB -2.388 27.903 30.300 -0.015 0.000 1.093 264 R HN 0.242 nan 8.270 nan 0.000 0.448 265 V N 0.339 120.180 119.914 -0.123 0.000 2.261 265 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 265 V C 2.103 178.135 176.094 -0.102 0.000 1.047 265 V CA 2.333 64.544 62.300 -0.147 0.000 1.015 265 V CB -0.201 31.544 31.823 -0.131 0.000 0.642 265 V HN 0.328 nan 8.190 nan 0.000 0.446 266 D N -0.542 119.820 120.400 -0.062 0.000 2.117 266 D HA -0.181 4.459 4.640 -0.000 0.000 0.197 266 D C 2.199 178.482 176.300 -0.028 0.000 0.987 266 D CA 1.410 55.387 54.000 -0.038 0.000 0.829 266 D CB -0.201 40.584 40.800 -0.025 0.000 0.961 266 D HN 0.572 nan 8.370 nan 0.000 0.460 267 E N 0.199 120.383 120.200 -0.026 0.000 2.072 267 E HA -0.113 4.236 4.350 -0.000 0.000 0.191 267 E C 1.899 178.500 176.600 0.001 0.000 0.985 267 E CA 0.650 57.045 56.400 -0.009 0.000 0.801 267 E CB 0.061 29.759 29.700 -0.004 0.000 0.750 267 E HN 0.257 nan 8.360 nan 0.000 0.452 268 L N 0.565 121.767 121.223 -0.034 0.000 2.554 268 L HA 0.025 4.365 4.340 -0.000 0.000 0.225 268 L C 2.279 179.158 176.870 0.015 0.000 1.104 268 L CA -0.318 54.521 54.840 -0.001 0.000 0.866 268 L CB 0.024 42.027 42.059 -0.093 0.000 1.047 268 L HN 0.172 nan 8.230 nan 0.000 0.468 269 L N 0.970 122.165 121.223 -0.046 0.000 1.990 269 L HA -0.263 4.076 4.340 -0.000 0.000 0.213 269 L C 2.431 179.348 176.870 0.079 0.000 1.072 269 L CA 2.123 56.953 54.840 -0.017 0.000 0.755 269 L CB -0.440 41.597 42.059 -0.036 0.000 0.889 269 L HN 0.315 nan 8.230 nan 0.000 0.432 270 E N -0.763 119.478 120.200 0.068 0.000 2.058 270 E HA -0.326 4.023 4.350 -0.000 0.000 0.194 270 E C 2.207 178.877 176.600 0.117 0.000 0.997 270 E CA 1.578 58.024 56.400 0.077 0.000 0.801 270 E CB -0.124 29.607 29.700 0.051 0.000 0.746 270 E HN 0.313 nan 8.360 nan 0.000 0.450 271 K N -0.171 120.321 120.400 0.153 0.000 2.026 271 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 271 K C 0.225 176.968 176.600 0.239 0.000 1.048 271 K CA 1.078 57.472 56.287 0.178 0.000 0.929 271 K CB -0.695 31.926 32.500 0.201 0.000 0.713 271 K HN 0.096 nan 8.250 nan 0.000 0.439 275 S N -1.220 114.491 115.700 0.018 0.000 2.665 275 S HA 0.205 4.675 4.470 -0.000 0.000 0.240 275 S C 0.539 175.034 174.600 -0.175 0.000 1.081 275 S CA -0.152 57.990 58.200 -0.096 0.000 0.887 275 S CB 0.533 63.637 63.200 -0.159 0.000 0.805 275 S HN 0.038 nan 8.310 nan 0.000 0.486 276 Y N 2.767 123.039 120.300 -0.047 0.000 2.335 276 Y HA 0.425 4.974 4.550 -0.000 0.000 0.323 276 Y C 1.242 177.148 175.900 0.009 0.000 1.224 276 Y CA -0.462 57.623 58.100 -0.025 0.000 1.241 276 Y CB 0.756 39.199 38.460 -0.029 0.000 1.235 276 Y HN 0.091 nan 8.280 nan 0.000 0.492 277 D N 1.357 121.876 120.400 0.199 0.000 2.123 277 D HA -0.007 4.632 4.640 -0.000 0.000 0.200 277 D C 0.012 176.391 176.300 0.133 0.000 0.976 277 D CA 1.620 55.701 54.000 0.135 0.000 0.831 277 D CB 0.374 41.244 40.800 0.117 0.000 0.974 277 D HN 0.329 nan 8.370 nan 0.000 0.469 278 I N 1.468 122.114 120.570 0.127 0.000 2.418 278 I HA 0.168 4.338 4.170 -0.000 0.000 0.287 278 I C -0.609 175.489 176.117 -0.033 0.000 1.008 278 I CA -0.678 60.652 61.300 0.051 0.000 1.104 278 I CB 2.678 40.691 38.000 0.021 0.000 1.264 278 I HN -0.367 nan 8.210 nan 0.000 0.438 279 V N 7.309 127.199 119.914 -0.041 0.000 2.427 279 V HA 0.423 4.542 4.120 -0.000 0.000 0.286 279 V C -0.016 175.961 176.094 -0.195 0.000 1.034 279 V CA -0.529 61.708 62.300 -0.105 0.000 0.893 279 V CB 1.822 33.652 31.823 0.013 0.000 0.982 279 V HN 0.475 nan 8.190 nan 0.000 0.452 280 L N 5.365 126.396 121.223 -0.320 0.000 2.318 280 L HA 0.479 4.818 4.340 -0.000 0.000 0.277 280 L C -0.576 176.164 176.870 -0.216 0.000 1.008 280 L CA -0.606 54.031 54.840 -0.340 0.000 0.846 280 L CB 1.710 43.375 42.059 -0.656 0.000 1.220 280 L HN 0.372 nan 8.230 nan 0.000 0.423 281 V N 4.154 123.982 119.914 -0.144 0.000 2.408 281 V HA 0.145 4.265 4.120 -0.000 0.000 0.267 281 V C 0.622 176.665 176.094 -0.085 0.000 1.047 281 V CA -0.617 61.610 62.300 -0.122 0.000 0.937 281 V CB 0.663 32.422 31.823 -0.105 0.000 0.999 281 V HN 0.746 nan 8.190 nan 0.000 0.472 282 K N 2.271 122.615 120.400 -0.095 0.000 3.278 282 K HA -0.219 4.101 4.320 -0.000 0.000 0.270 282 K C -0.011 176.588 176.600 -0.001 0.000 0.955 282 K CA 0.634 56.880 56.287 -0.069 0.000 0.723 282 K CB -0.495 31.964 32.500 -0.068 0.000 1.382 282 K HN 0.816 nan 8.250 nan 0.000 0.461 283 E N 1.210 121.444 120.200 0.057 0.000 2.165 283 E HA 0.169 4.518 4.350 -0.000 0.000 0.266 283 E C -0.144 176.541 176.600 0.142 0.000 0.889 283 E CA -0.566 55.892 56.400 0.097 0.000 0.756 283 E CB 0.988 30.742 29.700 0.092 0.000 1.131 283 E HN 0.110 nan 8.360 nan 0.000 0.411 284 E N 2.191 122.441 120.200 0.084 0.000 2.496 284 E HA 0.161 4.511 4.350 -0.000 0.000 0.202 284 E C -0.551 176.071 176.600 0.036 0.000 1.021 284 E CA -0.039 56.389 56.400 0.046 0.000 1.015 284 E CB 0.261 30.009 29.700 0.080 0.000 1.102 284 E HN 0.437 nan 8.360 nan 0.000 0.452 285 S N -0.837 114.902 115.700 0.064 0.000 2.632 285 S HA 0.515 4.985 4.470 -0.000 0.000 0.289 285 S C 0.137 174.777 174.600 0.066 0.000 1.115 285 S CA -0.755 57.475 58.200 0.051 0.000 0.889 285 S CB 1.137 64.367 63.200 0.050 0.000 1.116 285 S HN 0.080 nan 8.310 nan 0.000 0.486 286 L N 1.528 122.764 121.223 0.021 0.000 2.791 286 L HA 0.323 4.663 4.340 -0.000 0.000 0.239 286 L C 2.028 178.913 176.870 0.025 0.000 1.203 286 L CA -0.005 54.829 54.840 -0.010 0.000 1.002 286 L CB -0.339 41.622 42.059 -0.163 0.000 1.295 286 L HN 0.944 nan 8.230 nan 0.000 0.504 287 E N -0.804 119.408 120.200 0.020 0.000 2.152 287 E HA -0.113 4.236 4.350 -0.000 0.000 0.192 287 E C 1.841 178.431 176.600 -0.016 0.000 0.983 287 E CA 0.909 57.319 56.400 0.017 0.000 0.818 287 E CB -0.120 29.588 29.700 0.014 0.000 0.758 287 E HN 0.252 nan 8.360 nan 0.000 0.467 288 V N 1.556 121.407 119.914 -0.105 0.000 2.295 288 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 288 V C 2.414 178.471 176.094 -0.061 0.000 1.049 288 V CA 1.653 63.810 62.300 -0.239 0.000 1.024 288 V CB -0.255 31.271 31.823 -0.495 0.000 0.648 288 V HN 0.292 nan 8.190 nan 0.000 0.447 289 V N 0.645 120.559 119.914 -0.000 0.000 2.307 289 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 289 V C 2.356 178.552 176.094 0.169 0.000 1.045 289 V CA 2.397 64.765 62.300 0.112 0.000 1.024 289 V CB -0.685 31.228 31.823 0.150 0.000 0.651 289 V HN 0.622 nan 8.190 nan 0.000 0.449 290 N N 1.004 119.807 118.700 0.172 0.000 2.132 290 N HA -0.170 4.569 4.740 -0.000 0.000 0.191 290 N C 2.040 177.622 175.510 0.119 0.000 1.015 290 N CA 1.959 55.106 53.050 0.162 0.000 0.864 290 N CB -0.564 38.010 38.487 0.144 0.000 1.006 290 N HN 0.748 nan 8.380 nan 0.000 0.430 291 S N 0.055 115.827 115.700 0.119 0.000 2.406 291 S HA 0.059 4.529 4.470 -0.000 0.000 0.228 291 S C 2.053 176.745 174.600 0.153 0.000 1.020 291 S CA 0.291 58.574 58.200 0.138 0.000 0.965 291 S CB -0.389 62.921 63.200 0.183 0.000 0.798 291 S HN 0.247 nan 8.310 nan 0.000 0.488 292 I N 1.434 122.110 120.570 0.177 0.000 2.286 292 I HA -0.086 4.083 4.170 -0.000 0.000 0.245 292 I C 2.348 178.513 176.117 0.081 0.000 1.104 292 I CA 0.956 62.345 61.300 0.149 0.000 1.397 292 I CB -0.379 37.729 38.000 0.181 0.000 1.072 292 I HN 0.264 nan 8.210 nan 0.000 0.417 293 L N 0.247 121.517 121.223 0.078 0.000 2.079 293 L HA -0.255 4.084 4.340 -0.000 0.000 0.210 293 L C 2.649 179.514 176.870 -0.009 0.000 1.081 293 L CA 1.282 56.137 54.840 0.024 0.000 0.752 293 L CB -0.596 41.480 42.059 0.030 0.000 0.896 293 L HN 0.312 nan 8.230 nan 0.000 0.433 294 Q N 0.482 120.296 119.800 0.024 0.000 2.119 294 Q HA -0.166 4.174 4.340 -0.000 0.000 0.201 294 Q C 2.106 178.106 176.000 -0.000 0.000 0.972 294 Q CA 1.550 57.362 55.803 0.015 0.000 0.847 294 Q CB 0.054 28.818 28.738 0.044 0.000 0.903 294 Q HN 0.242 nan 8.270 nan 0.000 0.433 295 K N -0.673 119.732 120.400 0.008 0.000 2.103 295 K HA -0.016 4.304 4.320 -0.000 0.000 0.204 295 K C 2.071 178.653 176.600 -0.031 0.000 1.052 295 K CA 1.617 57.899 56.287 -0.007 0.000 0.945 295 K CB -0.235 32.263 32.500 -0.004 0.000 0.722 295 K HN 0.273 nan 8.250 nan 0.000 0.443 296 T N 2.072 116.603 114.554 -0.038 0.000 2.809 296 T HA 0.038 4.388 4.350 -0.000 0.000 0.260 296 T C 1.423 176.060 174.700 -0.104 0.000 1.039 296 T CA 0.581 62.646 62.100 -0.057 0.000 1.141 296 T CB -0.057 68.787 68.868 -0.040 0.000 0.869 296 T HN -0.010 nan 8.240 nan 0.000 0.437 297 L N 0.000 121.117 121.223 -0.177 0.000 2.949 297 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 297 L CA 0.000 54.608 54.840 -0.386 0.000 0.813 297 L CB 0.000 41.630 42.059 -0.715 0.000 0.961 297 L HN 0.000 nan 8.230 nan 0.000 0.502