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 1o9l_1_B DATA FIRST_RESID 40 DATA SEQUENCE TKFYTDAVEA VKDIPNGATV LVGGFGLCGI PENLIGALLK TGVKELTAVS DATA SEQUENCE NNAGVDNFGL GLLLQSKQIK RMISSYVGEN AEFERQYLAG ELEVELTPQG DATA SEQUENCE TLAERIRAGG AGVPAFYTST GYGTLVQEGG SPIKYNKDGS IAIASKPREV DATA SEQUENCE REFNGQHFIL EEAIRGDFAL VKAWKADQAG NVTFRKSARN FNLPMCKAAE DATA SEQUENCE TTVVEVEEIV DIGSFAPEDI HIPKIYVHRL VKGEKYEKRI ERLSVRKXXX DATA SEQUENCE XXXXXXXXXX NVRERIIKRA ALEFEDGMYA NLGIGIPLLA SNFISPNMTV DATA SEQUENCE HLQSENGILG LGPYPLQNEV DADLINAGKE TVTVLPGASY FSSDESFAMI DATA SEQUENCE RGGHVNLTML GXXXXXXXXX XXXXXXXXXX VKGMGGAMDL VSSAKTKVVV DATA SEQUENCE TXXXXXXXXX XXXXXXXXXX XXXXXCVNRI ITEKAVFDVD RKKGLTLIEL DATA SEQUENCE WEGLTVDDIK KSTGCDFAVS PKLIPMQQVT T 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 40 T HA 0.000 nan 4.350 nan 0.000 0.228 40 T C 0.000 174.742 174.700 0.071 0.000 1.109 40 T CA 0.000 62.127 62.100 0.045 0.000 1.349 40 T CB 0.000 68.816 68.868 -0.087 0.000 0.612 41 K N 3.265 123.713 120.400 0.081 0.000 2.235 41 K HA 0.656 4.975 4.320 -0.000 0.000 0.266 41 K C -1.078 175.609 176.600 0.146 0.000 0.980 41 K CA -0.773 55.608 56.287 0.156 0.000 0.849 41 K CB 0.570 33.155 32.500 0.141 0.000 1.098 41 K HN 0.440 nan 8.250 nan 0.000 0.445 42 F N 3.436 123.424 119.950 0.064 0.000 2.394 42 F HA 0.323 4.850 4.527 -0.001 0.000 0.340 42 F C -0.343 175.477 175.800 0.033 0.000 1.105 42 F CA -0.281 57.793 58.000 0.123 0.000 1.124 42 F CB 0.617 39.653 39.000 0.059 0.000 1.145 42 F HN 0.375 nan 8.300 nan 0.000 0.505 43 Y N -0.228 120.186 120.300 0.189 0.000 2.446 43 Y HA 0.309 4.859 4.550 -0.000 0.000 0.345 43 Y C 1.150 177.121 175.900 0.118 0.000 0.984 43 Y CA -1.128 57.048 58.100 0.126 0.000 1.058 43 Y CB 1.944 40.455 38.460 0.084 0.000 1.220 43 Y HN 0.636 nan 8.280 nan 0.000 0.455 44 T N -3.315 111.368 114.554 0.214 0.000 3.057 44 T HA 0.082 4.432 4.350 -0.000 0.000 0.254 44 T C -0.068 174.713 174.700 0.135 0.000 1.094 44 T CA 0.385 62.573 62.100 0.146 0.000 1.088 44 T CB 0.048 68.969 68.868 0.088 0.000 0.934 44 T HN 0.451 nan 8.240 nan 0.000 0.497 45 D N 0.250 120.751 120.400 0.168 0.000 2.492 45 D HA 0.679 5.319 4.640 -0.000 0.000 0.248 45 D C 1.027 177.394 176.300 0.113 0.000 1.101 45 D CA -0.361 53.712 54.000 0.121 0.000 0.840 45 D CB 1.668 42.530 40.800 0.104 0.000 1.209 45 D HN 0.041 nan 8.370 nan 0.000 0.524 46 A N 3.200 126.052 122.820 0.053 0.000 1.933 46 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 46 A C 2.097 179.667 177.584 -0.024 0.000 1.175 46 A CA 1.633 53.673 52.037 0.004 0.000 0.628 46 A CB -0.630 18.364 19.000 -0.010 0.000 0.814 46 A HN 0.555 nan 8.150 nan 0.000 0.444 47 V N -0.169 119.743 119.914 -0.004 0.000 2.427 47 V HA -0.157 3.962 4.120 -0.000 0.000 0.248 47 V C 2.215 178.307 176.094 -0.003 0.000 1.051 47 V CA 2.520 64.811 62.300 -0.016 0.000 1.048 47 V CB -0.563 31.257 31.823 -0.005 0.000 0.666 47 V HN 0.537 nan 8.190 nan 0.000 0.456 48 E N 0.724 120.956 120.200 0.053 0.000 2.153 48 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 48 E C 2.252 178.884 176.600 0.053 0.000 0.988 48 E CA 1.493 57.966 56.400 0.121 0.000 0.811 48 E CB -0.614 29.236 29.700 0.249 0.000 0.746 48 E HN 0.720 nan 8.360 nan 0.000 0.466 49 A N 0.731 123.446 122.820 -0.175 0.000 2.066 49 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 49 A C 2.140 179.555 177.584 -0.282 0.000 1.157 49 A CA 1.472 53.133 52.037 -0.627 0.000 0.670 49 A CB -0.077 18.508 19.000 -0.691 0.000 0.804 49 A HN 0.178 nan 8.150 nan 0.000 0.453 50 V N -3.971 115.845 119.914 -0.163 0.000 3.380 50 V HA 0.277 4.396 4.120 -0.000 0.000 0.307 50 V C 1.481 177.473 176.094 -0.171 0.000 1.434 50 V CA 0.646 62.842 62.300 -0.174 0.000 1.075 50 V CB -0.312 31.407 31.823 -0.173 0.000 0.954 50 V HN 0.392 nan 8.190 nan 0.000 0.444 51 K N 2.405 122.755 120.400 -0.084 0.000 2.113 51 K HA -0.224 4.095 4.320 -0.000 0.000 0.208 51 K C 1.515 178.079 176.600 -0.060 0.000 1.047 51 K CA 2.260 58.516 56.287 -0.051 0.000 0.928 51 K CB -0.068 32.437 32.500 0.008 0.000 0.716 51 K HN 0.794 nan 8.250 nan 0.000 0.446 52 D N 0.126 120.502 120.400 -0.040 0.000 2.328 52 D HA -0.026 4.613 4.640 -0.000 0.000 0.226 52 D C 0.380 176.624 176.300 -0.092 0.000 1.066 52 D CA -0.023 53.979 54.000 0.003 0.000 0.861 52 D CB -0.355 40.523 40.800 0.129 0.000 0.912 52 D HN 0.196 nan 8.370 nan 0.000 0.521 53 I N 1.830 122.169 120.570 -0.384 0.000 2.505 53 I HA 0.105 4.275 4.170 -0.000 0.000 0.287 53 I C -1.975 174.010 176.117 -0.220 0.000 1.104 53 I CA -1.546 59.386 61.300 -0.614 0.000 1.387 53 I CB 0.349 37.871 38.000 -0.795 0.000 1.404 53 I HN -0.241 nan 8.210 nan 0.000 0.528 54 P HA 0.137 nan 4.420 nan 0.000 0.274 54 P C -0.759 176.525 177.300 -0.027 0.000 1.231 54 P CA -0.541 62.551 63.100 -0.014 0.000 0.790 54 P CB 0.458 32.188 31.700 0.050 0.000 0.951 55 N N 0.846 119.535 118.700 -0.018 0.000 2.479 55 N HA 0.222 4.961 4.740 -0.000 0.000 0.257 55 N C 1.519 177.029 175.510 -0.001 0.000 1.232 55 N CA 1.293 54.333 53.050 -0.017 0.000 0.920 55 N CB 0.099 38.578 38.487 -0.013 0.000 1.105 55 N HN 0.773 nan 8.380 nan 0.000 0.444 56 G N -0.544 108.255 108.800 -0.002 0.000 2.205 56 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.261 56 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.261 56 G C 0.326 175.239 174.900 0.022 0.000 0.980 56 G CA 0.397 45.502 45.100 0.009 0.000 0.632 56 G HN 0.925 nan 8.290 nan 0.000 0.533 57 A N 0.240 123.077 122.820 0.029 0.000 2.425 57 A HA 0.654 4.974 4.320 -0.000 0.000 0.242 57 A C 0.933 178.552 177.584 0.059 0.000 1.077 57 A CA 1.342 53.419 52.037 0.067 0.000 0.781 57 A CB 0.302 19.364 19.000 0.104 0.000 1.020 57 A HN 1.866 nan 8.150 nan 0.000 0.494 58 T N -0.231 114.372 114.554 0.081 0.000 2.767 58 T HA 0.561 4.911 4.350 -0.000 0.000 0.284 58 T C -0.610 174.146 174.700 0.094 0.000 0.973 58 T CA -0.572 61.565 62.100 0.062 0.000 0.996 58 T CB 0.495 69.392 68.868 0.047 0.000 0.927 58 T HN 0.605 nan 8.240 nan 0.000 0.456 59 V N 5.727 125.681 119.914 0.067 0.000 2.540 59 V HA 0.424 4.544 4.120 -0.000 0.000 0.302 59 V C 0.070 176.194 176.094 0.050 0.000 1.035 59 V CA -1.033 61.318 62.300 0.085 0.000 0.873 59 V CB 1.667 33.519 31.823 0.048 0.000 0.992 59 V HN 0.881 nan 8.190 nan 0.000 0.428 60 L N 5.072 126.333 121.223 0.063 0.000 2.305 60 L HA 0.595 4.935 4.340 -0.000 0.000 0.281 60 L C -0.597 176.292 176.870 0.033 0.000 1.085 60 L CA -0.535 54.328 54.840 0.038 0.000 0.813 60 L CB 1.338 43.426 42.059 0.049 0.000 1.157 60 L HN 0.353 nan 8.230 nan 0.000 0.436 61 V N 2.216 122.131 119.914 0.003 0.000 2.444 61 V HA 0.484 4.603 4.120 -0.000 0.000 0.294 61 V C 0.702 176.800 176.094 0.007 0.000 1.022 61 V CA -0.627 61.674 62.300 0.001 0.000 0.850 61 V CB 1.422 33.228 31.823 -0.029 0.000 0.992 61 V HN 0.898 nan 8.190 nan 0.000 0.426 62 G N 2.356 111.188 108.800 0.053 0.000 2.599 62 G HA2 0.644 4.604 3.960 -0.000 0.000 0.264 62 G HA3 0.644 4.604 3.960 -0.000 0.000 0.264 62 G C 0.240 175.192 174.900 0.087 0.000 1.200 62 G CA 0.256 45.413 45.100 0.096 0.000 0.896 62 G HN 1.677 nan 8.290 nan 0.000 0.536 63 G N -1.835 107.054 108.800 0.149 0.000 2.525 63 G HA2 0.384 4.344 3.960 -0.000 0.000 0.685 63 G HA3 0.384 4.344 3.960 -0.000 0.000 0.685 63 G C -1.241 173.796 174.900 0.227 0.000 1.285 63 G CA -0.439 44.755 45.100 0.157 0.000 0.849 63 G HN 1.365 nan 8.290 nan 0.000 0.653 64 F N 2.549 122.553 119.950 0.091 0.000 2.553 64 F HA 0.614 5.140 4.527 -0.000 0.000 0.335 64 F C 1.008 176.852 175.800 0.074 0.000 1.148 64 F CA 1.352 59.415 58.000 0.106 0.000 0.963 64 F CB 1.213 40.300 39.000 0.145 0.000 1.217 64 F HN 2.263 nan 8.300 nan 0.000 0.441 65 G N 4.978 113.580 108.800 -0.330 0.000 2.565 65 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.295 65 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.295 65 G C 0.343 175.241 174.900 -0.005 0.000 1.165 65 G CA 0.352 45.341 45.100 -0.184 0.000 0.977 65 G HN 0.779 nan 8.290 nan 0.000 0.546 66 L N 0.372 121.639 121.223 0.074 0.000 2.728 66 L HA 0.328 4.668 4.340 -0.000 0.000 0.238 66 L C 1.187 178.146 176.870 0.149 0.000 1.143 66 L CA -0.262 54.660 54.840 0.137 0.000 0.937 66 L CB 0.740 42.904 42.059 0.175 0.000 1.225 66 L HN 0.545 nan 8.230 nan 0.000 0.507 67 C N 1.449 120.839 119.300 0.150 0.000 2.303 67 C HA 0.566 5.026 4.460 -0.000 0.000 0.341 67 C C 1.617 176.689 174.990 0.136 0.000 1.244 67 C CA 0.338 59.439 59.018 0.139 0.000 1.765 67 C CB -0.863 26.974 27.740 0.163 0.000 2.379 67 C HN 0.843 nan 8.230 nan 0.000 0.530 68 G N 5.745 114.606 108.800 0.102 0.000 2.160 68 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.244 68 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.244 68 G C -0.085 174.891 174.900 0.126 0.000 1.022 68 G CA 0.434 45.600 45.100 0.109 0.000 0.741 68 G HN 1.383 nan 8.290 nan 0.000 0.508 69 I N -1.732 118.912 120.570 0.124 0.000 2.472 69 I HA 0.629 4.799 4.170 -0.000 0.000 0.290 69 I C -1.878 174.304 176.117 0.108 0.000 1.016 69 I CA -2.997 58.358 61.300 0.092 0.000 1.348 69 I CB 1.581 39.611 38.000 0.050 0.000 1.417 69 I HN -0.073 nan 8.210 nan 0.000 0.521 70 P HA 0.188 nan 4.420 nan 0.000 0.238 70 P C 0.060 177.382 177.300 0.037 0.000 1.794 70 P CA -0.123 63.037 63.100 0.100 0.000 1.088 70 P CB 0.579 32.325 31.700 0.077 0.000 1.923 71 E N 1.802 122.035 120.200 0.055 0.000 2.068 71 E HA -0.277 4.073 4.350 -0.000 0.000 0.207 71 E C 1.376 177.925 176.600 -0.085 0.000 1.032 71 E CA 1.981 58.342 56.400 -0.065 0.000 0.839 71 E CB -0.400 29.326 29.700 0.043 0.000 0.758 71 E HN 0.472 nan 8.360 nan 0.000 0.457 72 N N 0.381 119.042 118.700 -0.064 0.000 2.166 72 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 72 N C 1.821 177.298 175.510 -0.054 0.000 1.019 72 N CA 0.882 53.880 53.050 -0.087 0.000 0.856 72 N CB -0.101 38.316 38.487 -0.116 0.000 0.993 72 N HN 0.084 nan 8.380 nan 0.000 0.426 73 L N 0.195 121.401 121.223 -0.028 0.000 2.109 73 L HA -0.026 4.314 4.340 -0.000 0.000 0.207 73 L C 1.907 178.741 176.870 -0.060 0.000 1.086 73 L CA 0.764 55.583 54.840 -0.036 0.000 0.760 73 L CB -0.315 41.737 42.059 -0.012 0.000 0.910 73 L HN 0.209 nan 8.230 nan 0.000 0.437 74 I N -0.096 120.429 120.570 -0.073 0.000 2.315 74 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 74 I C 2.586 178.645 176.117 -0.097 0.000 1.117 74 I CA 1.347 62.589 61.300 -0.097 0.000 1.404 74 I CB -0.709 37.206 38.000 -0.142 0.000 1.071 74 I HN 0.259 nan 8.210 nan 0.000 0.419 75 G N 0.458 109.199 108.800 -0.098 0.000 2.432 75 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.219 75 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.219 75 G C 1.838 176.701 174.900 -0.061 0.000 1.135 75 G CA 0.771 45.824 45.100 -0.078 0.000 0.767 75 G HN 0.483 nan 8.290 nan 0.000 0.550 76 A N 0.531 123.315 122.820 -0.061 0.000 1.930 76 A HA 0.174 4.494 4.320 -0.000 0.000 0.217 76 A C 2.345 179.891 177.584 -0.064 0.000 1.175 76 A CA 0.889 52.893 52.037 -0.056 0.000 0.627 76 A CB -0.291 18.675 19.000 -0.058 0.000 0.815 76 A HN 0.347 nan 8.150 nan 0.000 0.443 77 L N -0.679 120.499 121.223 -0.074 0.000 2.201 77 L HA -0.097 4.243 4.340 -0.000 0.000 0.212 77 L C 2.329 179.161 176.870 -0.064 0.000 1.105 77 L CA 0.614 55.406 54.840 -0.080 0.000 0.775 77 L CB -0.454 41.553 42.059 -0.086 0.000 0.913 77 L HN 0.385 nan 8.230 nan 0.000 0.440 78 L N -0.553 120.636 121.223 -0.057 0.000 2.156 78 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 78 L C 2.668 179.516 176.870 -0.037 0.000 1.095 78 L CA 0.884 55.697 54.840 -0.045 0.000 0.770 78 L CB -0.372 41.662 42.059 -0.042 0.000 0.914 78 L HN 0.205 nan 8.230 nan 0.000 0.439 79 K N -0.191 120.187 120.400 -0.037 0.000 2.031 79 K HA -0.097 4.222 4.320 -0.000 0.000 0.205 79 K C 2.185 178.767 176.600 -0.031 0.000 1.049 79 K CA 1.964 58.233 56.287 -0.029 0.000 0.939 79 K CB -0.927 31.557 32.500 -0.026 0.000 0.717 79 K HN 0.413 nan 8.250 nan 0.000 0.438 80 T N -1.974 112.555 114.554 -0.042 0.000 2.915 80 T HA 0.009 4.358 4.350 -0.000 0.000 0.269 80 T C 1.580 176.255 174.700 -0.042 0.000 1.071 80 T CA 1.304 63.377 62.100 -0.044 0.000 1.132 80 T CB -0.385 68.444 68.868 -0.065 0.000 0.878 80 T HN 0.397 nan 8.240 nan 0.000 0.479 81 G N 1.341 110.115 108.800 -0.044 0.000 2.155 81 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.257 81 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.257 81 G C 0.253 175.128 174.900 -0.042 0.000 0.983 81 G CA 0.265 45.343 45.100 -0.038 0.000 0.676 81 G HN 1.610 nan 8.290 nan 0.000 0.528 82 V N -1.426 118.454 119.914 -0.057 0.000 2.720 82 V HA 0.500 4.619 4.120 -0.000 0.000 0.307 82 V C 0.558 176.622 176.094 -0.049 0.000 1.071 82 V CA 0.751 63.014 62.300 -0.061 0.000 1.199 82 V CB 0.768 32.534 31.823 -0.095 0.000 0.900 82 V HN 0.942 nan 8.190 nan 0.000 0.494 83 K N 1.530 121.908 120.400 -0.038 0.000 2.263 83 K HA 0.625 4.945 4.320 -0.000 0.000 0.249 83 K C -0.200 176.387 176.600 -0.022 0.000 1.076 83 K CA -0.712 55.558 56.287 -0.028 0.000 0.884 83 K CB 1.068 33.555 32.500 -0.022 0.000 1.394 83 K HN 0.426 nan 8.250 nan 0.000 0.476 84 E N 0.061 120.252 120.200 -0.016 0.000 2.722 84 E HA -0.182 4.168 4.350 -0.000 0.000 0.265 84 E C -0.545 176.050 176.600 -0.008 0.000 1.081 84 E CA 0.723 57.117 56.400 -0.010 0.000 0.781 84 E CB -1.871 27.825 29.700 -0.006 0.000 1.372 84 E HN 0.498 nan 8.360 nan 0.000 0.423 85 L N 0.332 121.547 121.223 -0.013 0.000 2.417 85 L HA 0.189 4.529 4.340 -0.000 0.000 0.268 85 L C 0.974 177.841 176.870 -0.005 0.000 1.158 85 L CA 0.311 55.144 54.840 -0.011 0.000 0.819 85 L CB 0.647 42.692 42.059 -0.023 0.000 1.112 85 L HN -0.164 nan 8.230 nan 0.000 0.458 86 T N 2.383 116.938 114.554 0.002 0.000 2.801 86 T HA 0.493 4.843 4.350 -0.000 0.000 0.306 86 T C 0.001 174.700 174.700 -0.001 0.000 1.020 86 T CA -0.449 61.651 62.100 0.001 0.000 0.948 86 T CB 1.059 69.931 68.868 0.007 0.000 0.962 86 T HN 0.649 nan 8.240 nan 0.000 0.465 87 A N 3.671 126.483 122.820 -0.013 0.000 2.260 87 A HA 0.625 4.944 4.320 -0.000 0.000 0.308 87 A C 0.027 177.586 177.584 -0.041 0.000 1.254 87 A CA -0.578 51.445 52.037 -0.024 0.000 0.874 87 A CB 0.421 19.402 19.000 -0.033 0.000 1.153 87 A HN 0.661 nan 8.150 nan 0.000 0.527 88 V N 3.058 122.949 119.914 -0.038 0.000 2.334 88 V HA 0.539 4.658 4.120 -0.000 0.000 0.267 88 V C 0.409 176.440 176.094 -0.104 0.000 1.040 88 V CA 0.071 62.334 62.300 -0.062 0.000 0.866 88 V CB 0.466 32.273 31.823 -0.027 0.000 1.019 88 V HN 0.883 nan 8.190 nan 0.000 0.468 89 S N 3.621 119.221 115.700 -0.167 0.000 2.536 89 S HA 0.310 4.779 4.470 -0.000 0.000 0.271 89 S C 0.852 175.244 174.600 -0.347 0.000 1.134 89 S CA -0.660 57.403 58.200 -0.229 0.000 0.897 89 S CB 1.726 64.829 63.200 -0.162 0.000 1.094 89 S HN 0.765 nan 8.310 nan 0.000 0.473 90 N N 3.186 121.563 118.700 -0.538 0.000 2.104 90 N HA -0.101 4.639 4.740 -0.000 0.000 0.190 90 N C 0.129 175.441 175.510 -0.331 0.000 1.024 90 N CA 1.360 54.060 53.050 -0.583 0.000 0.853 90 N CB -0.036 38.008 38.487 -0.739 0.000 1.008 90 N HN 0.698 nan 8.380 nan 0.000 0.424 91 N N -1.921 116.604 118.700 -0.290 0.000 2.701 91 N HA 0.479 5.219 4.740 -0.000 0.000 0.290 91 N C -1.000 174.359 175.510 -0.250 0.000 1.338 91 N CA -0.569 52.318 53.050 -0.271 0.000 0.799 91 N CB 1.524 39.860 38.487 -0.251 0.000 1.491 91 N HN 0.029 nan 8.380 nan 0.000 0.540 92 A N 0.005 122.666 122.820 -0.265 0.000 2.713 92 A HA 0.658 4.978 4.320 -0.000 0.000 0.296 92 A C 1.005 178.517 177.584 -0.120 0.000 1.255 92 A CA 0.229 52.148 52.037 -0.197 0.000 0.955 92 A CB -1.211 17.639 19.000 -0.249 0.000 1.149 92 A HN 0.936 nan 8.150 nan 0.000 0.538 93 G N -0.329 108.408 108.800 -0.105 0.000 2.596 93 G HA2 -0.111 3.848 3.960 -0.000 0.000 0.295 93 G HA3 -0.111 3.848 3.960 -0.000 0.000 0.295 93 G C 0.459 175.349 174.900 -0.015 0.000 1.240 93 G CA 1.172 46.250 45.100 -0.037 0.000 0.985 93 G HN 1.854 nan 8.290 nan 0.000 0.555 94 V N -3.066 116.874 119.914 0.044 0.000 3.155 94 V HA 0.782 4.902 4.120 -0.000 0.000 0.313 94 V C 1.154 177.284 176.094 0.060 0.000 1.162 94 V CA 0.648 62.977 62.300 0.050 0.000 1.048 94 V CB 1.389 33.259 31.823 0.078 0.000 1.092 94 V HN 0.649 nan 8.190 nan 0.000 0.447 95 D N 1.668 122.101 120.400 0.055 0.000 2.133 95 D HA -0.195 4.445 4.640 -0.000 0.000 0.192 95 D C 1.368 177.709 176.300 0.069 0.000 1.001 95 D CA 2.468 56.501 54.000 0.056 0.000 0.844 95 D CB -0.259 40.569 40.800 0.047 0.000 0.944 95 D HN 0.899 nan 8.370 nan 0.000 0.447 96 N N -0.800 117.958 118.700 0.098 0.000 2.238 96 N HA 0.070 4.810 4.740 -0.000 0.000 0.222 96 N C -0.643 175.026 175.510 0.266 0.000 1.133 96 N CA -0.171 52.958 53.050 0.132 0.000 0.854 96 N CB 0.311 38.861 38.487 0.105 0.000 1.041 96 N HN 0.131 nan 8.380 nan 0.000 0.510 97 F N -0.376 119.574 119.950 0.001 0.000 2.678 97 F HA 0.534 5.060 4.527 -0.000 0.000 0.308 97 F C 0.663 176.463 175.800 -0.001 0.000 1.118 97 F CA 0.531 58.532 58.000 0.003 0.000 0.959 97 F CB 1.264 40.269 39.000 0.007 0.000 1.305 97 F HN 0.236 nan 8.300 nan 0.000 0.443 98 G N 2.732 111.219 108.800 -0.521 0.000 2.525 98 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.248 98 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.248 98 G C 0.350 175.140 174.900 -0.184 0.000 1.238 98 G CA 0.060 44.982 45.100 -0.297 0.000 0.926 98 G HN 1.147 nan 8.290 nan 0.000 0.574 99 L N 2.231 123.386 121.223 -0.113 0.000 2.187 99 L HA 0.160 4.500 4.340 -0.000 0.000 0.213 99 L C 3.110 179.948 176.870 -0.054 0.000 1.100 99 L CA 3.164 57.953 54.840 -0.084 0.000 0.765 99 L CB -0.990 41.020 42.059 -0.081 0.000 0.904 99 L HN 1.121 nan 8.230 nan 0.000 0.437 100 G N -0.676 108.102 108.800 -0.037 0.000 2.475 100 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.220 100 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.220 100 G C 1.607 176.506 174.900 -0.003 0.000 1.125 100 G CA 1.132 46.233 45.100 0.001 0.000 0.755 100 G HN 0.443 nan 8.290 nan 0.000 0.565 101 L N -0.252 120.951 121.223 -0.032 0.000 2.079 101 L HA -0.027 4.313 4.340 -0.000 0.000 0.210 101 L C 2.759 179.611 176.870 -0.030 0.000 1.081 101 L CA 0.642 55.463 54.840 -0.033 0.000 0.752 101 L CB -0.322 41.691 42.059 -0.076 0.000 0.896 101 L HN 0.199 nan 8.230 nan 0.000 0.433 102 L N -1.148 120.051 121.223 -0.039 0.000 2.395 102 L HA -0.146 4.194 4.340 -0.000 0.000 0.218 102 L C 2.244 179.105 176.870 -0.014 0.000 1.130 102 L CA 0.167 54.987 54.840 -0.033 0.000 0.826 102 L CB -0.147 41.887 42.059 -0.042 0.000 0.941 102 L HN 0.242 nan 8.230 nan 0.000 0.451 103 L N -0.730 120.493 121.223 -0.001 0.000 2.127 103 L HA -0.106 4.234 4.340 -0.000 0.000 0.203 103 L C 2.493 179.368 176.870 0.008 0.000 1.080 103 L CA 1.434 56.284 54.840 0.016 0.000 0.768 103 L CB -0.629 41.460 42.059 0.049 0.000 0.924 103 L HN 0.138 nan 8.230 nan 0.000 0.444 104 Q N -0.474 119.331 119.800 0.008 0.000 2.124 104 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 104 Q C 2.246 178.245 176.000 -0.001 0.000 0.977 104 Q CA 1.760 57.567 55.803 0.007 0.000 0.850 104 Q CB -0.194 28.550 28.738 0.011 0.000 0.901 104 Q HN 0.584 nan 8.270 nan 0.000 0.429 105 S N -0.749 114.947 115.700 -0.007 0.000 2.593 105 S HA 0.100 4.570 4.470 -0.000 0.000 0.217 105 S C 0.083 174.676 174.600 -0.012 0.000 0.966 105 S CA -0.027 58.166 58.200 -0.011 0.000 0.914 105 S CB -0.065 63.125 63.200 -0.017 0.000 0.776 105 S HN 0.321 nan 8.310 nan 0.000 0.523 106 K N 0.615 121.009 120.400 -0.010 0.000 3.077 106 K HA -0.232 4.088 4.320 -0.000 0.000 0.264 106 K C 0.252 176.844 176.600 -0.014 0.000 1.008 106 K CA 0.879 57.160 56.287 -0.010 0.000 0.740 106 K CB -1.780 30.713 32.500 -0.011 0.000 1.273 106 K HN 0.606 nan 8.250 nan 0.000 0.477 107 Q N -0.044 119.746 119.800 -0.017 0.000 2.360 107 Q HA 0.126 4.465 4.340 -0.000 0.000 0.202 107 Q C 0.133 176.121 176.000 -0.020 0.000 0.915 107 Q CA 0.190 55.980 55.803 -0.022 0.000 0.943 107 Q CB 0.500 29.220 28.738 -0.031 0.000 1.064 107 Q HN 0.267 nan 8.270 nan 0.000 0.511 108 I N 0.826 121.388 120.570 -0.013 0.000 2.339 108 I HA 0.121 4.291 4.170 -0.000 0.000 0.290 108 I C 0.775 176.889 176.117 -0.005 0.000 0.994 108 I CA 0.018 61.313 61.300 -0.008 0.000 1.191 108 I CB 1.552 39.552 38.000 0.001 0.000 1.343 108 I HN 0.022 nan 8.210 nan 0.000 0.458 109 K N 5.740 126.137 120.400 -0.005 0.000 2.168 109 K HA 0.145 4.465 4.320 -0.000 0.000 0.201 109 K C 0.665 177.264 176.600 -0.002 0.000 1.049 109 K CA 0.542 56.827 56.287 -0.004 0.000 0.974 109 K CB 0.836 33.334 32.500 -0.003 0.000 0.792 109 K HN 0.581 nan 8.250 nan 0.000 0.463 110 R N 0.433 120.932 120.500 -0.002 0.000 2.651 110 R HA 0.276 4.615 4.340 -0.000 0.000 0.278 110 R C -1.446 174.853 176.300 -0.003 0.000 1.010 110 R CA -0.619 55.479 56.100 -0.003 0.000 0.896 110 R CB 1.387 31.683 30.300 -0.006 0.000 1.211 110 R HN 0.011 nan 8.270 nan 0.000 0.456 111 M N 5.604 125.205 119.600 0.001 0.000 2.243 111 M HA 0.424 4.904 4.480 -0.000 0.000 0.324 111 M C -0.752 175.518 176.300 -0.050 0.000 1.031 111 M CA -0.549 54.743 55.300 -0.014 0.000 0.949 111 M CB 1.680 34.304 32.600 0.040 0.000 1.615 111 M HN 0.540 nan 8.290 nan 0.000 0.430 112 I N 2.576 123.104 120.570 -0.070 0.000 2.390 112 I HA 0.404 4.573 4.170 -0.000 0.000 0.283 112 I C -0.276 175.766 176.117 -0.123 0.000 1.016 112 I CA -0.052 61.201 61.300 -0.078 0.000 1.151 112 I CB 1.147 39.115 38.000 -0.052 0.000 1.293 112 I HN 0.638 nan 8.210 nan 0.000 0.458 113 S N 2.197 117.809 115.700 -0.145 0.000 2.705 113 S HA 0.375 4.845 4.470 -0.000 0.000 0.280 113 S C 0.460 174.973 174.600 -0.144 0.000 1.174 113 S CA -0.525 57.560 58.200 -0.193 0.000 0.823 113 S CB 1.913 64.957 63.200 -0.260 0.000 1.162 113 S HN 0.655 nan 8.310 nan 0.000 0.487 114 S N -0.675 114.949 115.700 -0.127 0.000 2.524 114 S HA 0.319 4.788 4.470 -0.000 0.000 0.222 114 S C -0.354 174.277 174.600 0.052 0.000 1.040 114 S CA -0.027 58.154 58.200 -0.031 0.000 0.915 114 S CB 0.010 63.211 63.200 0.002 0.000 0.831 114 S HN 0.723 nan 8.310 nan 0.000 0.492 115 Y N 1.527 121.722 120.300 -0.176 0.000 2.323 115 Y HA 0.482 5.032 4.550 -0.001 0.000 0.322 115 Y C -0.624 175.109 175.900 -0.280 0.000 1.133 115 Y CA -1.226 56.767 58.100 -0.177 0.000 1.093 115 Y CB 1.946 40.333 38.460 -0.123 0.000 1.203 115 Y HN 0.132 nan 8.280 nan 0.000 0.427 116 V N 3.229 122.591 119.914 -0.920 0.000 2.940 116 V HA 0.687 4.806 4.120 -0.000 0.000 0.366 116 V C 0.726 176.276 176.094 -0.907 0.000 1.353 116 V CA 0.300 62.017 62.300 -0.972 0.000 1.232 116 V CB -0.104 30.857 31.823 -1.436 0.000 1.278 116 V HN 0.871 nan 8.190 nan 0.000 0.546 117 G N 0.207 108.198 108.800 -1.349 0.000 2.588 117 G HA2 0.472 4.432 3.960 -0.000 0.000 0.278 117 G HA3 0.472 4.432 3.960 -0.000 0.000 0.278 117 G C 0.174 174.912 174.900 -0.271 0.000 1.307 117 G CA -0.169 44.506 45.100 -0.709 0.000 1.016 117 G HN 0.598 nan 8.290 nan 0.000 0.503 118 E N -1.827 118.334 120.200 -0.064 0.000 2.360 118 E HA -0.235 4.115 4.350 -0.000 0.000 0.238 118 E C -0.079 176.509 176.600 -0.020 0.000 1.186 118 E CA 1.355 57.752 56.400 -0.005 0.000 0.719 118 E CB -1.413 28.308 29.700 0.035 0.000 1.236 118 E HN 0.618 nan 8.360 nan 0.000 0.386 119 N N -1.787 116.903 118.700 -0.016 0.000 2.875 119 N HA 0.426 5.165 4.740 -0.000 0.000 0.253 119 N C 0.539 176.100 175.510 0.084 0.000 1.296 119 N CA 0.389 53.454 53.050 0.025 0.000 0.816 119 N CB 0.287 38.773 38.487 -0.002 0.000 1.504 119 N HN 0.094 nan 8.380 nan 0.000 0.582 120 A N 1.783 124.642 122.820 0.066 0.000 1.972 120 A HA -0.167 4.152 4.320 -0.000 0.000 0.219 120 A C 1.878 179.506 177.584 0.072 0.000 1.169 120 A CA 1.540 53.617 52.037 0.066 0.000 0.635 120 A CB -0.340 18.683 19.000 0.038 0.000 0.810 120 A HN 0.744 nan 8.150 nan 0.000 0.446 121 E N -0.378 119.866 120.200 0.073 0.000 2.077 121 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 121 E C 1.589 178.230 176.600 0.069 0.000 0.989 121 E CA 1.589 58.023 56.400 0.057 0.000 0.800 121 E CB -0.567 29.166 29.700 0.055 0.000 0.746 121 E HN 0.558 nan 8.360 nan 0.000 0.452 122 F N 1.662 121.609 119.950 -0.005 0.000 2.046 122 F HA -0.194 4.333 4.527 -0.000 0.000 0.297 122 F C 2.291 178.132 175.800 0.068 0.000 1.123 122 F CA 2.441 60.441 58.000 0.000 0.000 1.199 122 F CB -0.627 38.343 39.000 -0.050 0.000 0.972 122 F HN 0.188 nan 8.300 nan 0.000 0.474 123 E N 0.370 120.660 120.200 0.149 0.000 2.086 123 E HA -0.328 4.022 4.350 -0.000 0.000 0.200 123 E C 2.573 179.144 176.600 -0.048 0.000 1.012 123 E CA 1.479 57.934 56.400 0.091 0.000 0.812 123 E CB -0.415 29.361 29.700 0.127 0.000 0.743 123 E HN 0.365 nan 8.360 nan 0.000 0.453 124 R N 0.378 120.854 120.500 -0.040 0.000 2.103 124 R HA -0.214 4.126 4.340 -0.000 0.000 0.234 124 R C 2.363 178.610 176.300 -0.088 0.000 1.132 124 R CA 2.373 58.437 56.100 -0.059 0.000 0.925 124 R CB -0.466 29.815 30.300 -0.032 0.000 0.842 124 R HN 0.391 nan 8.270 nan 0.000 0.430 125 Q N -0.998 118.740 119.800 -0.104 0.000 2.170 125 Q HA -0.215 4.125 4.340 -0.000 0.000 0.203 125 Q C 1.953 177.894 176.000 -0.099 0.000 0.976 125 Q CA 1.601 57.342 55.803 -0.104 0.000 0.858 125 Q CB -0.317 28.355 28.738 -0.109 0.000 0.907 125 Q HN 0.411 nan 8.270 nan 0.000 0.433 126 Y N 1.469 121.526 120.300 -0.405 0.000 2.133 126 Y HA -0.173 4.377 4.550 -0.000 0.000 0.287 126 Y C 1.772 177.616 175.900 -0.092 0.000 1.134 126 Y CA 1.246 59.124 58.100 -0.370 0.000 1.133 126 Y CB -0.461 37.575 38.460 -0.706 0.000 0.987 126 Y HN -0.006 nan 8.280 nan 0.000 0.502 127 L N -0.167 120.905 121.223 -0.251 0.000 2.056 127 L HA -0.140 4.199 4.340 -0.000 0.000 0.207 127 L C 2.668 179.394 176.870 -0.241 0.000 1.078 127 L CA 1.178 55.770 54.840 -0.413 0.000 0.749 127 L CB -1.167 40.669 42.059 -0.370 0.000 0.901 127 L HN 0.242 nan 8.230 nan 0.000 0.433 128 A N 0.100 122.838 122.820 -0.137 0.000 2.234 128 A HA 0.012 4.332 4.320 -0.000 0.000 0.216 128 A C 1.762 179.325 177.584 -0.036 0.000 1.167 128 A CA 1.068 53.054 52.037 -0.084 0.000 0.698 128 A CB -0.934 18.028 19.000 -0.063 0.000 0.779 128 A HN 0.632 nan 8.150 nan 0.000 0.475 129 G N -1.064 107.739 108.800 0.004 0.000 2.176 129 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.252 129 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.252 129 G C 0.388 175.310 174.900 0.037 0.000 1.024 129 G CA 0.855 45.995 45.100 0.065 0.000 0.755 129 G HN 0.597 nan 8.290 nan 0.000 0.507 130 E N -1.270 118.940 120.200 0.017 0.000 2.526 130 E HA 0.451 4.801 4.350 -0.000 0.000 0.208 130 E C 0.490 177.090 176.600 0.000 0.000 0.997 130 E CA -0.114 56.287 56.400 0.002 0.000 0.961 130 E CB 0.230 29.921 29.700 -0.014 0.000 1.030 130 E HN 0.630 nan 8.360 nan 0.000 0.483 131 L N 0.993 122.225 121.223 0.014 0.000 2.409 131 L HA 0.485 4.825 4.340 -0.000 0.000 0.272 131 L C -1.065 175.824 176.870 0.032 0.000 0.980 131 L CA -0.517 54.316 54.840 -0.010 0.000 0.826 131 L CB 1.966 43.960 42.059 -0.109 0.000 1.268 131 L HN -0.135 nan 8.230 nan 0.000 0.407 132 E N 2.865 123.070 120.200 0.008 0.000 2.301 132 E HA 0.595 4.944 4.350 -0.000 0.000 0.275 132 E C -1.400 175.178 176.600 -0.036 0.000 1.030 132 E CA -0.362 56.041 56.400 0.007 0.000 0.852 132 E CB 2.220 31.920 29.700 0.001 0.000 1.060 132 E HN 0.437 nan 8.360 nan 0.000 0.401 133 V N 2.862 122.734 119.914 -0.070 0.000 2.752 133 V HA 0.212 4.331 4.120 -0.000 0.000 0.302 133 V C -1.665 174.377 176.094 -0.086 0.000 1.133 133 V CA -0.509 61.726 62.300 -0.107 0.000 0.919 133 V CB 1.883 33.578 31.823 -0.213 0.000 1.026 133 V HN 0.687 nan 8.190 nan 0.000 0.429 134 E N 6.759 126.921 120.200 -0.063 0.000 2.073 134 E HA 0.421 4.770 4.350 -0.000 0.000 0.269 134 E C -0.827 175.739 176.600 -0.056 0.000 0.917 134 E CA -0.474 55.898 56.400 -0.047 0.000 0.757 134 E CB 1.713 31.392 29.700 -0.035 0.000 1.111 134 E HN 0.639 nan 8.360 nan 0.000 0.410 135 L N 3.555 124.753 121.223 -0.043 0.000 2.342 135 L HA 0.165 4.504 4.340 -0.000 0.000 0.285 135 L C 0.516 177.375 176.870 -0.018 0.000 1.095 135 L CA -0.008 54.809 54.840 -0.038 0.000 0.843 135 L CB 0.465 42.519 42.059 -0.008 0.000 1.201 135 L HN 0.405 nan 8.230 nan 0.000 0.445 136 T N 3.577 118.115 114.554 -0.027 0.000 2.829 136 T HA 0.503 4.853 4.350 -0.000 0.000 0.280 136 T C -2.613 172.082 174.700 -0.009 0.000 0.999 136 T CA -2.245 59.848 62.100 -0.011 0.000 0.983 136 T CB 1.955 70.815 68.868 -0.012 0.000 0.968 136 T HN 0.123 nan 8.240 nan 0.000 0.446 137 P HA 0.033 nan 4.420 nan 0.000 0.263 137 P C 0.743 177.998 177.300 -0.074 0.000 1.175 137 P CA 0.165 63.258 63.100 -0.012 0.000 0.761 137 P CB 0.412 32.118 31.700 0.010 0.000 0.794 138 Q N 2.847 122.569 119.800 -0.130 0.000 2.045 138 Q HA -0.195 4.144 4.340 -0.000 0.000 0.206 138 Q C 2.173 177.825 176.000 -0.579 0.000 0.991 138 Q CA 2.365 58.038 55.803 -0.218 0.000 0.851 138 Q CB -0.841 27.806 28.738 -0.151 0.000 0.911 138 Q HN 0.707 nan 8.270 nan 0.000 0.418 139 G N -0.871 107.240 108.800 -1.149 0.000 2.422 139 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 139 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 139 G C 1.344 176.118 174.900 -0.210 0.000 1.146 139 G CA 1.291 45.804 45.100 -0.978 0.000 0.769 139 G HN 0.357 nan 8.290 nan 0.000 0.547 140 T N 0.832 115.341 114.554 -0.075 0.000 2.777 140 T HA -0.077 4.273 4.350 -0.000 0.000 0.266 140 T C 2.239 177.011 174.700 0.120 0.000 1.040 140 T CA 1.065 63.228 62.100 0.106 0.000 1.141 140 T CB -0.188 68.734 68.868 0.091 0.000 0.868 140 T HN 0.135 nan 8.240 nan 0.000 0.444 141 L N 1.539 122.802 121.223 0.066 0.000 2.017 141 L HA 0.034 4.373 4.340 -0.000 0.000 0.208 141 L C 2.588 179.592 176.870 0.223 0.000 1.073 141 L CA 1.995 56.912 54.840 0.127 0.000 0.745 141 L CB -1.045 41.071 42.059 0.094 0.000 0.894 141 L HN 0.215 nan 8.230 nan 0.000 0.432 142 A N -0.928 122.028 122.820 0.227 0.000 1.877 142 A HA -0.240 4.079 4.320 -0.000 0.000 0.216 142 A C 2.272 179.855 177.584 -0.002 0.000 1.186 142 A CA 1.766 53.853 52.037 0.082 0.000 0.620 142 A CB -0.724 18.167 19.000 -0.182 0.000 0.822 142 A HN 0.520 nan 8.150 nan 0.000 0.443 143 E N -0.025 120.164 120.200 -0.018 0.000 2.152 143 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 143 E C 2.134 178.668 176.600 -0.110 0.000 0.983 143 E CA 1.109 57.415 56.400 -0.156 0.000 0.818 143 E CB -0.209 29.337 29.700 -0.256 0.000 0.758 143 E HN 0.590 nan 8.360 nan 0.000 0.467 144 R N -0.334 120.263 120.500 0.161 0.000 2.115 144 R HA 0.032 4.371 4.340 -0.000 0.000 0.230 144 R C 2.331 178.701 176.300 0.117 0.000 1.111 144 R CA 1.271 57.528 56.100 0.261 0.000 0.976 144 R CB -0.208 30.233 30.300 0.234 0.000 0.870 144 R HN 0.277 nan 8.270 nan 0.000 0.445 145 I N 0.135 120.753 120.570 0.080 0.000 2.286 145 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 145 I C 2.736 178.852 176.117 -0.002 0.000 1.104 145 I CA 0.989 62.321 61.300 0.054 0.000 1.397 145 I CB -0.259 37.797 38.000 0.093 0.000 1.072 145 I HN 0.133 nan 8.210 nan 0.000 0.417 146 R N 1.571 122.043 120.500 -0.047 0.000 2.073 146 R HA -0.189 4.151 4.340 -0.000 0.000 0.234 146 R C 2.386 178.639 176.300 -0.079 0.000 1.134 146 R CA 1.703 57.748 56.100 -0.093 0.000 0.952 146 R CB -0.296 29.921 30.300 -0.140 0.000 0.850 146 R HN 0.326 nan 8.270 nan 0.000 0.433 147 A N 0.421 123.190 122.820 -0.084 0.000 1.908 147 A HA -0.118 4.201 4.320 -0.000 0.000 0.218 147 A C 2.375 179.968 177.584 0.015 0.000 1.181 147 A CA 1.818 53.834 52.037 -0.036 0.000 0.627 147 A CB -1.314 17.710 19.000 0.040 0.000 0.818 147 A HN 0.616 nan 8.150 nan 0.000 0.445 148 G N -1.067 107.749 108.800 0.027 0.000 2.448 148 G HA2 0.068 4.028 3.960 -0.000 0.000 0.219 148 G HA3 0.068 4.028 3.960 -0.000 0.000 0.219 148 G C 1.316 176.229 174.900 0.021 0.000 1.127 148 G CA 1.223 46.343 45.100 0.032 0.000 0.766 148 G HN 0.759 nan 8.290 nan 0.000 0.552 149 G N -0.121 108.679 108.800 -0.001 0.000 2.744 149 G HA2 0.328 4.287 3.960 -0.000 0.000 0.211 149 G HA3 0.328 4.287 3.960 -0.000 0.000 0.211 149 G C 1.468 176.383 174.900 0.027 0.000 1.146 149 G CA 0.999 46.101 45.100 0.003 0.000 0.787 149 G HN 0.548 nan 8.290 nan 0.000 0.534 150 A N -0.265 122.560 122.820 0.008 0.000 2.308 150 A HA 0.507 4.827 4.320 -0.000 0.000 0.217 150 A C 1.856 179.454 177.584 0.024 0.000 1.216 150 A CA 1.100 53.146 52.037 0.016 0.000 0.864 150 A CB -0.295 18.694 19.000 -0.017 0.000 0.902 150 A HN 1.410 nan 8.150 nan 0.000 0.499 151 G N -1.355 107.463 108.800 0.030 0.000 2.136 151 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.242 151 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.242 151 G C 0.060 174.978 174.900 0.031 0.000 0.989 151 G CA 0.196 45.315 45.100 0.032 0.000 0.682 151 G HN 0.803 nan 8.290 nan 0.000 0.522 152 V N 2.133 122.067 119.914 0.033 0.000 2.333 152 V HA 0.364 4.484 4.120 -0.000 0.000 0.274 152 V C -0.109 176.030 176.094 0.075 0.000 1.028 152 V CA -0.674 61.657 62.300 0.050 0.000 0.851 152 V CB 1.675 33.523 31.823 0.042 0.000 1.000 152 V HN 0.174 nan 8.190 nan 0.000 0.456 153 P HA 0.125 nan 4.420 nan 0.000 0.222 153 P C 0.218 177.554 177.300 0.059 0.000 1.153 153 P CA 0.793 63.926 63.100 0.055 0.000 0.798 153 P CB 0.843 32.563 31.700 0.033 0.000 0.796 154 A N -0.890 121.977 122.820 0.079 0.000 2.608 154 A HA 0.644 4.964 4.320 -0.000 0.000 0.292 154 A C -1.440 176.192 177.584 0.079 0.000 1.066 154 A CA -0.639 51.403 52.037 0.007 0.000 0.676 154 A CB 0.525 19.449 19.000 -0.127 0.000 1.277 154 A HN 0.110 nan 8.150 nan 0.000 0.413 155 F N -1.692 118.164 119.950 -0.157 0.000 2.745 155 F HA 0.860 5.386 4.527 -0.000 0.000 0.316 155 F C -1.678 173.978 175.800 -0.240 0.000 1.155 155 F CA -1.476 56.443 58.000 -0.134 0.000 0.937 155 F CB 0.674 39.643 39.000 -0.052 0.000 1.361 155 F HN 0.509 nan 8.300 nan 0.000 0.472 156 Y N -0.168 120.152 120.300 0.033 0.000 2.487 156 Y HA 0.686 5.236 4.550 -0.001 0.000 0.337 156 Y C 0.253 176.275 175.900 0.203 0.000 1.076 156 Y CA -0.633 57.473 58.100 0.011 0.000 1.115 156 Y CB 2.197 40.638 38.460 -0.031 0.000 1.235 156 Y HN 0.893 nan 8.280 nan 0.000 0.468 157 T N -0.538 114.288 114.554 0.454 0.000 2.942 157 T HA 0.239 4.589 4.350 -0.000 0.000 0.327 157 T C 0.282 175.287 174.700 0.510 0.000 1.360 157 T CA -0.233 62.173 62.100 0.511 0.000 1.055 157 T CB 0.788 69.895 68.868 0.398 0.000 1.261 157 T HN 0.663 nan 8.240 nan 0.000 0.485 158 S N 1.779 117.729 115.700 0.416 0.000 2.562 158 S HA 0.123 4.592 4.470 -0.000 0.000 0.221 158 S C 0.850 175.547 174.600 0.161 0.000 0.975 158 S CA -0.013 58.237 58.200 0.083 0.000 0.918 158 S CB -0.363 62.716 63.200 -0.201 0.000 0.772 158 S HN 0.738 nan 8.310 nan 0.000 0.531 159 T N 2.774 117.445 114.554 0.195 0.000 2.784 159 T HA 0.471 4.821 4.350 -0.000 0.000 0.291 159 T C 1.282 176.069 174.700 0.147 0.000 0.942 159 T CA 0.807 63.004 62.100 0.163 0.000 1.161 159 T CB 0.310 69.274 68.868 0.160 0.000 0.885 159 T HN 0.840 nan 8.240 nan 0.000 0.534 160 G N 2.942 111.818 108.800 0.126 0.000 2.176 160 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.232 160 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.232 160 G C -0.018 174.944 174.900 0.104 0.000 0.986 160 G CA -0.260 44.897 45.100 0.095 0.000 0.643 160 G HN 0.780 nan 8.290 nan 0.000 0.522 161 Y N 1.440 121.761 120.300 0.035 0.000 2.526 161 Y HA 0.381 4.930 4.550 -0.000 0.000 0.330 161 Y C 1.315 177.222 175.900 0.011 0.000 1.156 161 Y CA 0.603 58.717 58.100 0.024 0.000 1.419 161 Y CB 0.800 39.268 38.460 0.013 0.000 1.250 161 Y HN 1.494 nan 8.280 nan 0.000 0.540 162 G N 3.429 111.689 108.800 -0.900 0.000 2.246 162 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.273 162 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.273 162 G C -0.069 174.665 174.900 -0.275 0.000 1.055 162 G CA 0.451 45.148 45.100 -0.673 0.000 0.851 162 G HN 0.907 nan 8.290 nan 0.000 0.500 163 T N -1.146 113.302 114.554 -0.176 0.000 2.841 163 T HA 0.489 4.838 4.350 -0.000 0.000 0.296 163 T C 1.539 176.208 174.700 -0.051 0.000 1.166 163 T CA -0.580 61.474 62.100 -0.077 0.000 1.007 163 T CB 1.433 70.284 68.868 -0.029 0.000 1.253 163 T HN 0.080 nan 8.240 nan 0.000 0.511 164 L N 1.466 122.674 121.223 -0.024 0.000 2.353 164 L HA -0.061 4.278 4.340 -0.000 0.000 0.220 164 L C 2.318 179.186 176.870 -0.004 0.000 1.133 164 L CA 0.663 55.495 54.840 -0.013 0.000 0.798 164 L CB -0.401 41.659 42.059 0.002 0.000 0.922 164 L HN 0.469 nan 8.230 nan 0.000 0.445 165 V N -0.376 119.539 119.914 0.002 0.000 2.307 165 V HA -0.288 3.831 4.120 -0.000 0.000 0.245 165 V C 2.444 178.545 176.094 0.011 0.000 1.045 165 V CA 1.926 64.232 62.300 0.011 0.000 1.024 165 V CB -0.454 31.384 31.823 0.025 0.000 0.651 165 V HN 0.548 nan 8.190 nan 0.000 0.449 166 Q N 0.249 120.056 119.800 0.012 0.000 2.033 166 Q HA -0.192 4.147 4.340 -0.000 0.000 0.196 166 Q C 2.173 178.176 176.000 0.004 0.000 0.970 166 Q CA 1.806 57.625 55.803 0.026 0.000 0.828 166 Q CB -0.084 28.677 28.738 0.039 0.000 0.895 166 Q HN 0.735 nan 8.270 nan 0.000 0.440 167 E N 0.025 120.210 120.200 -0.025 0.000 2.204 167 E HA 0.020 4.370 4.350 -0.000 0.000 0.195 167 E C 0.900 177.491 176.600 -0.015 0.000 0.990 167 E CA 0.451 56.835 56.400 -0.027 0.000 0.821 167 E CB -0.150 29.522 29.700 -0.046 0.000 0.750 167 E HN 0.558 nan 8.360 nan 0.000 0.477 168 G N -0.889 107.904 108.800 -0.011 0.000 2.782 168 G HA2 -0.092 3.867 3.960 -0.000 0.000 0.228 168 G HA3 -0.092 3.867 3.960 -0.000 0.000 0.228 168 G C 0.680 175.573 174.900 -0.011 0.000 1.372 168 G CA -0.394 44.701 45.100 -0.009 0.000 0.862 168 G HN 0.728 nan 8.290 nan 0.000 0.547 169 G N -1.927 106.865 108.800 -0.013 0.000 2.234 169 G HA2 0.049 4.009 3.960 -0.000 0.000 0.235 169 G HA3 0.049 4.009 3.960 -0.000 0.000 0.235 169 G C 1.108 175.997 174.900 -0.018 0.000 0.997 169 G CA 1.555 46.646 45.100 -0.015 0.000 0.623 169 G HN 2.429 nan 8.290 nan 0.000 0.514 170 S N 2.224 117.917 115.700 -0.012 0.000 2.546 170 S HA 0.428 4.898 4.470 -0.000 0.000 0.290 170 S C -2.103 172.476 174.600 -0.035 0.000 1.290 170 S CA -0.224 57.973 58.200 -0.005 0.000 1.069 170 S CB 0.677 63.884 63.200 0.011 0.000 0.846 170 S HN 0.187 nan 8.310 nan 0.000 0.495 171 P HA 0.189 nan 4.420 nan 0.000 0.269 171 P C 0.262 177.487 177.300 -0.126 0.000 1.252 171 P CA 0.058 63.030 63.100 -0.214 0.000 0.780 171 P CB 0.307 31.718 31.700 -0.482 0.000 0.829 172 I N 2.453 122.961 120.570 -0.102 0.000 2.703 172 I HA 0.029 4.199 4.170 -0.000 0.000 0.259 172 I C 1.132 177.252 176.117 0.005 0.000 1.151 172 I CA 0.930 62.213 61.300 -0.028 0.000 1.470 172 I CB 0.132 38.113 38.000 -0.033 0.000 1.112 172 I HN 0.277 nan 8.210 nan 0.000 0.437 173 K N -0.107 120.229 120.400 -0.106 0.000 2.523 173 K HA 0.364 4.683 4.320 -0.000 0.000 0.257 173 K C -1.749 174.717 176.600 -0.224 0.000 0.932 173 K CA -0.564 55.681 56.287 -0.071 0.000 0.812 173 K CB 1.946 34.440 32.500 -0.009 0.000 1.326 173 K HN -0.258 nan 8.250 nan 0.000 0.433 174 Y N 0.939 121.230 120.300 -0.015 0.000 2.488 174 Y HA 0.360 4.909 4.550 -0.000 0.000 0.325 174 Y C 0.556 176.427 175.900 -0.049 0.000 1.204 174 Y CA -0.471 57.588 58.100 -0.069 0.000 1.229 174 Y CB 1.486 39.851 38.460 -0.159 0.000 1.274 174 Y HN 0.607 nan 8.280 nan 0.000 0.493 175 N N 0.463 119.246 118.700 0.139 0.000 2.476 175 N HA 0.188 4.927 4.740 -0.000 0.000 0.276 175 N C -0.917 174.613 175.510 0.033 0.000 1.204 175 N CA -1.005 52.081 53.050 0.060 0.000 0.974 175 N CB 0.648 39.158 38.487 0.038 0.000 1.204 175 N HN 0.343 nan 8.380 nan 0.000 0.543 176 K N 2.613 123.019 120.400 0.010 0.000 1.925 176 K HA -0.052 4.268 4.320 -0.000 0.000 0.216 176 K C -0.540 176.048 176.600 -0.020 0.000 1.159 176 K CA 0.611 56.893 56.287 -0.009 0.000 1.219 176 K CB -1.072 31.422 32.500 -0.009 0.000 1.143 176 K HN 0.741 nan 8.250 nan 0.000 0.258 177 D N -0.447 119.932 120.400 -0.036 0.000 1.739 177 D HA -0.099 4.541 4.640 -0.000 0.000 0.149 177 D C 0.847 177.095 176.300 -0.087 0.000 1.439 177 D CA 0.369 54.338 54.000 -0.051 0.000 0.517 177 D CB -0.536 40.245 40.800 -0.032 0.000 3.279 177 D HN 0.360 nan 8.370 nan 0.000 0.191 178 G N 0.618 109.378 108.800 -0.066 0.000 4.449 178 G HA2 0.230 4.190 3.960 -0.000 0.000 0.195 178 G HA3 0.230 4.190 3.960 -0.000 0.000 0.195 178 G C -0.050 174.854 174.900 0.006 0.000 0.806 178 G CA 0.658 45.688 45.100 -0.116 0.000 0.774 178 G HN 0.795 nan 8.290 nan 0.000 0.508 179 S N 0.635 116.370 115.700 0.058 0.000 2.562 179 S HA 0.692 5.162 4.470 -0.000 0.000 0.275 179 S C -0.110 174.583 174.600 0.156 0.000 1.281 179 S CA -0.521 57.734 58.200 0.091 0.000 1.045 179 S CB 1.932 65.157 63.200 0.041 0.000 0.962 179 S HN 0.052 nan 8.310 nan 0.000 0.503 180 I N 2.766 123.403 120.570 0.111 0.000 2.452 180 I HA 0.305 4.475 4.170 -0.000 0.000 0.287 180 I C 1.140 177.243 176.117 -0.023 0.000 1.079 180 I CA -0.001 61.298 61.300 -0.002 0.000 1.387 180 I CB 0.356 38.316 38.000 -0.066 0.000 1.404 180 I HN 0.949 nan 8.210 nan 0.000 0.522 181 A N 7.390 130.186 122.820 -0.040 0.000 1.859 181 A HA 0.319 4.639 4.320 -0.000 0.000 0.212 181 A C 0.915 178.475 177.584 -0.041 0.000 1.238 181 A CA 0.798 52.820 52.037 -0.025 0.000 0.613 181 A CB -0.156 18.838 19.000 -0.010 0.000 0.904 181 A HN 0.559 nan 8.150 nan 0.000 0.457 182 I N -0.096 120.438 120.570 -0.061 0.000 2.412 182 I HA 0.576 4.745 4.170 -0.000 0.000 0.296 182 I C 0.117 176.189 176.117 -0.075 0.000 0.987 182 I CA -0.608 60.660 61.300 -0.053 0.000 1.180 182 I CB 1.840 39.817 38.000 -0.038 0.000 1.340 182 I HN 0.315 nan 8.210 nan 0.000 0.455 183 A N 3.984 126.771 122.820 -0.054 0.000 2.322 183 A HA 0.759 5.079 4.320 -0.000 0.000 0.327 183 A C -0.149 177.414 177.584 -0.036 0.000 1.134 183 A CA -0.572 51.432 52.037 -0.054 0.000 0.831 183 A CB 1.368 20.343 19.000 -0.042 0.000 1.288 183 A HN 0.734 nan 8.150 nan 0.000 0.472 184 S N 0.594 116.276 115.700 -0.030 0.000 2.545 184 S HA 0.427 4.897 4.470 -0.000 0.000 0.275 184 S C -0.311 174.279 174.600 -0.016 0.000 1.299 184 S CA -0.570 57.618 58.200 -0.021 0.000 1.048 184 S CB 0.442 63.633 63.200 -0.015 0.000 0.938 184 S HN 0.565 nan 8.310 nan 0.000 0.496 185 K N 2.523 122.915 120.400 -0.014 0.000 2.237 185 K HA 0.362 4.682 4.320 -0.000 0.000 0.270 185 K C -2.471 174.124 176.600 -0.008 0.000 1.015 185 K CA -1.647 54.634 56.287 -0.011 0.000 0.949 185 K CB -0.043 32.450 32.500 -0.011 0.000 0.976 185 K HN 0.434 nan 8.250 nan 0.000 0.472 186 P HA 0.066 nan 4.420 nan 0.000 0.271 186 P C -0.770 176.533 177.300 0.005 0.000 1.233 186 P CA -0.180 62.921 63.100 0.002 0.000 0.789 186 P CB 0.589 32.292 31.700 0.005 0.000 0.951 187 R N 1.723 122.233 120.500 0.017 0.000 2.393 187 R HA 0.272 4.612 4.340 -0.000 0.000 0.310 187 R C 0.049 176.380 176.300 0.052 0.000 0.968 187 R CA -0.583 55.529 56.100 0.019 0.000 0.867 187 R CB 0.678 30.993 30.300 0.025 0.000 1.124 187 R HN 0.558 nan 8.270 nan 0.000 0.450 188 E N 1.350 121.577 120.200 0.044 0.000 2.452 188 E HA 0.057 4.407 4.350 -0.000 0.000 0.261 188 E C -0.268 176.432 176.600 0.167 0.000 0.987 188 E CA 0.189 56.642 56.400 0.088 0.000 0.926 188 E CB 0.845 30.593 29.700 0.081 0.000 0.934 188 E HN 0.137 nan 8.360 nan 0.000 0.452 189 V N 3.563 123.581 119.914 0.174 0.000 2.630 189 V HA 0.567 4.687 4.120 -0.000 0.000 0.305 189 V C 0.008 176.217 176.094 0.192 0.000 1.046 189 V CA -0.640 61.789 62.300 0.215 0.000 0.934 189 V CB 1.761 33.688 31.823 0.175 0.000 1.003 189 V HN 0.641 nan 8.190 nan 0.000 0.451 190 R N 1.840 122.459 120.500 0.198 0.000 2.643 190 R HA 0.449 4.788 4.340 -0.000 0.000 0.269 190 R C -1.246 175.030 176.300 -0.040 0.000 1.037 190 R CA -0.594 55.499 56.100 -0.012 0.000 0.894 190 R CB 2.185 32.375 30.300 -0.184 0.000 1.238 190 R HN 0.868 nan 8.270 nan 0.000 0.459 191 E N 2.934 123.003 120.200 -0.219 0.000 2.231 191 E HA 0.405 4.754 4.350 -0.000 0.000 0.277 191 E C -1.547 174.765 176.600 -0.480 0.000 0.999 191 E CA -0.493 55.806 56.400 -0.169 0.000 0.827 191 E CB 0.859 30.486 29.700 -0.122 0.000 1.101 191 E HN 0.346 nan 8.360 nan 0.000 0.393 192 F N 2.996 122.982 119.950 0.060 0.000 2.585 192 F HA 0.266 4.793 4.527 -0.000 0.000 0.319 192 F C -0.224 175.600 175.800 0.041 0.000 1.165 192 F CA -1.030 56.949 58.000 -0.035 0.000 0.949 192 F CB 1.655 40.493 39.000 -0.270 0.000 1.218 192 F HN 0.496 nan 8.300 nan 0.000 0.453 193 N N 2.253 121.042 118.700 0.149 0.000 2.714 193 N HA -0.211 4.529 4.740 -0.000 0.000 0.252 193 N C 1.096 176.634 175.510 0.047 0.000 1.014 193 N CA 1.291 54.393 53.050 0.086 0.000 0.735 193 N CB -1.027 37.519 38.487 0.098 0.000 0.924 193 N HN 1.229 nan 8.380 nan 0.000 0.540 194 G N -0.966 107.823 108.800 -0.017 0.000 2.168 194 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.263 194 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.263 194 G C -0.131 174.646 174.900 -0.204 0.000 0.977 194 G CA 1.008 46.051 45.100 -0.096 0.000 0.659 194 G HN 0.703 nan 8.290 nan 0.000 0.533 195 Q N -0.344 119.364 119.800 -0.155 0.000 2.399 195 Q HA 0.549 4.889 4.340 -0.000 0.000 0.276 195 Q C -0.746 174.941 176.000 -0.522 0.000 1.098 195 Q CA -0.982 54.602 55.803 -0.365 0.000 0.827 195 Q CB 1.177 29.771 28.738 -0.240 0.000 1.386 195 Q HN 0.432 nan 8.270 nan 0.000 0.443 196 H N 2.227 120.952 119.070 -0.575 0.000 2.489 196 H HA 0.395 4.951 4.556 -0.000 0.000 0.322 196 H C -0.981 173.825 175.328 -0.870 0.000 1.091 196 H CA 0.118 55.753 56.048 -0.688 0.000 1.291 196 H CB 0.385 29.414 29.762 -1.222 0.000 1.436 196 H HN 0.401 nan 8.280 nan 0.000 0.480 197 F N 1.707 121.650 119.950 -0.012 0.000 2.620 197 F HA 0.444 4.971 4.527 -0.000 0.000 0.320 197 F C 0.487 176.456 175.800 0.283 0.000 1.069 197 F CA -1.156 56.940 58.000 0.159 0.000 0.953 197 F CB 1.571 40.739 39.000 0.280 0.000 1.322 197 F HN 0.349 nan 8.300 nan 0.000 0.479 198 I N 0.462 121.315 120.570 0.472 0.000 2.693 198 I HA 0.693 4.862 4.170 -0.000 0.000 0.303 198 I C -1.453 174.738 176.117 0.124 0.000 1.025 198 I CA -1.209 60.282 61.300 0.318 0.000 1.086 198 I CB 2.053 40.175 38.000 0.204 0.000 1.268 198 I HN 0.458 nan 8.210 nan 0.000 0.440 199 L N 4.365 125.527 121.223 -0.102 0.000 2.290 199 L HA 0.473 4.812 4.340 -0.000 0.000 0.284 199 L C -0.346 176.276 176.870 -0.413 0.000 1.078 199 L CA 0.602 55.123 54.840 -0.531 0.000 0.815 199 L CB 0.471 42.209 42.059 -0.534 0.000 1.162 199 L HN 0.601 nan 8.230 nan 0.000 0.435 200 E N 4.200 124.011 120.200 -0.649 0.000 2.256 200 E HA 0.406 4.756 4.350 -0.000 0.000 0.267 200 E C -1.065 175.242 176.600 -0.488 0.000 0.892 200 E CA -0.603 55.470 56.400 -0.545 0.000 0.775 200 E CB 1.944 31.251 29.700 -0.654 0.000 1.207 200 E HN 0.600 nan 8.360 nan 0.000 0.420 201 E N 0.515 120.589 120.200 -0.210 0.000 2.222 201 E HA 0.549 4.899 4.350 -0.000 0.000 0.272 201 E C -0.485 176.139 176.600 0.041 0.000 0.982 201 E CA -0.877 55.475 56.400 -0.080 0.000 0.842 201 E CB 1.764 31.431 29.700 -0.055 0.000 1.144 201 E HN 0.536 nan 8.360 nan 0.000 0.397 202 A N 2.510 125.384 122.820 0.090 0.000 2.507 202 A HA 0.184 4.504 4.320 -0.000 0.000 0.235 202 A C -0.109 177.518 177.584 0.073 0.000 1.070 202 A CA 0.337 52.443 52.037 0.116 0.000 0.768 202 A CB 0.046 19.100 19.000 0.089 0.000 1.011 202 A HN 0.530 nan 8.150 nan 0.000 0.502 203 I N 1.461 122.075 120.570 0.074 0.000 2.433 203 I HA 0.460 4.630 4.170 -0.000 0.000 0.292 203 I C 0.356 176.500 176.117 0.044 0.000 1.001 203 I CA -0.242 61.089 61.300 0.052 0.000 1.119 203 I CB 1.735 39.768 38.000 0.055 0.000 1.289 203 I HN 0.736 nan 8.210 nan 0.000 0.438 204 R N 2.953 123.475 120.500 0.036 0.000 2.808 204 R HA 0.765 5.105 4.340 -0.000 0.000 0.272 204 R C -0.606 175.715 176.300 0.035 0.000 0.995 204 R CA -0.874 55.246 56.100 0.033 0.000 0.917 204 R CB 2.573 32.891 30.300 0.030 0.000 1.217 204 R HN 0.775 nan 8.270 nan 0.000 0.471 205 G N -0.519 108.302 108.800 0.036 0.000 2.569 205 G HA2 0.205 4.164 3.960 -0.000 0.000 0.300 205 G HA3 0.205 4.164 3.960 -0.000 0.000 0.300 205 G C -0.334 174.591 174.900 0.042 0.000 1.269 205 G CA -0.464 44.667 45.100 0.052 0.000 0.959 205 G HN 0.538 nan 8.290 nan 0.000 0.478 206 D N -0.745 119.708 120.400 0.088 0.000 2.162 206 D HA 0.061 4.701 4.640 -0.000 0.000 0.203 206 D C -0.162 176.057 176.300 -0.135 0.000 0.967 206 D CA 1.352 55.379 54.000 0.044 0.000 0.840 206 D CB 0.258 41.200 40.800 0.236 0.000 0.972 206 D HN 0.167 nan 8.370 nan 0.000 0.482 207 F N -0.444 119.523 119.950 0.028 0.000 2.613 207 F HA 0.561 5.088 4.527 -0.000 0.000 0.314 207 F C -0.474 175.335 175.800 0.014 0.000 1.075 207 F CA -1.261 56.754 58.000 0.025 0.000 0.945 207 F CB 1.979 40.985 39.000 0.010 0.000 1.310 207 F HN -0.302 nan 8.300 nan 0.000 0.467 208 A N 2.446 125.382 122.820 0.193 0.000 2.359 208 A HA 0.822 5.142 4.320 -0.000 0.000 0.303 208 A C -1.684 175.963 177.584 0.106 0.000 1.066 208 A CA -0.570 51.532 52.037 0.108 0.000 0.730 208 A CB 0.980 20.009 19.000 0.048 0.000 1.211 208 A HN 0.725 nan 8.150 nan 0.000 0.439 209 L N 3.502 124.774 121.223 0.081 0.000 2.295 209 L HA 0.507 4.847 4.340 -0.000 0.000 0.281 209 L C -0.841 176.072 176.870 0.072 0.000 1.018 209 L CA -0.711 54.167 54.840 0.063 0.000 0.841 209 L CB 1.238 43.317 42.059 0.033 0.000 1.218 209 L HN 0.433 nan 8.230 nan 0.000 0.424 210 V N 2.651 122.617 119.914 0.088 0.000 2.581 210 V HA 0.446 4.566 4.120 -0.000 0.000 0.303 210 V C -0.105 176.085 176.094 0.159 0.000 1.041 210 V CA -0.833 61.547 62.300 0.133 0.000 0.907 210 V CB 2.302 34.218 31.823 0.156 0.000 0.994 210 V HN 0.521 nan 8.190 nan 0.000 0.442 211 K N 3.299 123.822 120.400 0.206 0.000 2.235 211 K HA 0.834 5.154 4.320 -0.000 0.000 0.266 211 K C -0.588 176.188 176.600 0.293 0.000 0.980 211 K CA -0.038 56.375 56.287 0.210 0.000 0.849 211 K CB 1.293 33.904 32.500 0.184 0.000 1.098 211 K HN 0.919 nan 8.250 nan 0.000 0.445 212 A N 3.348 126.261 122.820 0.156 0.000 2.485 212 A HA 0.521 4.841 4.320 -0.000 0.000 0.292 212 A C -0.472 177.146 177.584 0.057 0.000 1.147 212 A CA -0.780 51.254 52.037 -0.004 0.000 0.750 212 A CB 0.253 19.020 19.000 -0.388 0.000 1.331 212 A HN 0.876 nan 8.150 nan 0.000 0.419 213 W N 0.779 121.959 121.300 -0.200 0.000 2.519 213 W HA 0.275 4.935 4.660 -0.000 0.000 0.313 213 W C 0.156 176.626 176.519 -0.082 0.000 1.156 213 W CA 1.204 58.475 57.345 -0.124 0.000 1.394 213 W CB -0.059 29.352 29.460 -0.081 0.000 1.154 213 W HN 0.568 nan 8.180 nan 0.000 0.498 214 K N -0.660 119.688 120.400 -0.086 0.000 2.443 214 K HA 0.655 4.975 4.320 -0.000 0.000 0.251 214 K C -1.320 175.308 176.600 0.047 0.000 0.972 214 K CA -0.798 55.421 56.287 -0.114 0.000 0.833 214 K CB 2.205 34.556 32.500 -0.248 0.000 1.317 214 K HN -0.154 nan 8.250 nan 0.000 0.441 215 A N 1.552 124.440 122.820 0.113 0.000 2.422 215 A HA 0.462 4.782 4.320 -0.000 0.000 0.302 215 A C -1.383 176.292 177.584 0.152 0.000 1.041 215 A CA -0.841 51.300 52.037 0.174 0.000 0.708 215 A CB 0.977 20.037 19.000 0.101 0.000 1.257 215 A HN 0.809 nan 8.150 nan 0.000 0.414 216 D N 0.878 121.391 120.400 0.188 0.000 2.451 216 D HA 0.276 4.916 4.640 -0.000 0.000 0.259 216 D C 0.648 177.029 176.300 0.134 0.000 1.201 216 D CA -0.352 53.627 54.000 -0.036 0.000 1.028 216 D CB 0.404 41.112 40.800 -0.153 0.000 1.095 216 D HN 0.452 nan 8.370 nan 0.000 0.539 217 Q N -0.978 118.847 119.800 0.041 0.000 2.436 217 Q HA 0.042 4.381 4.340 -0.000 0.000 0.209 217 Q C 1.559 177.674 176.000 0.192 0.000 0.965 217 Q CA 1.018 56.842 55.803 0.036 0.000 0.910 217 Q CB -0.041 28.622 28.738 -0.126 0.000 0.980 217 Q HN 0.607 nan 8.270 nan 0.000 0.491 218 A N -0.629 122.305 122.820 0.189 0.000 2.081 218 A HA 0.308 4.628 4.320 -0.000 0.000 0.214 218 A C 1.577 179.303 177.584 0.236 0.000 1.158 218 A CA 0.988 53.136 52.037 0.185 0.000 0.724 218 A CB 0.133 19.196 19.000 0.105 0.000 0.826 218 A HN 0.412 nan 8.150 nan 0.000 0.463 219 G N -1.146 107.806 108.800 0.253 0.000 2.205 219 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.180 219 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.180 219 G C -0.142 174.803 174.900 0.076 0.000 1.004 219 G CA -0.089 45.070 45.100 0.099 0.000 0.670 219 G HN 0.392 nan 8.290 nan 0.000 0.496 220 N N 0.558 119.338 118.700 0.135 0.000 2.508 220 N HA 0.478 5.218 4.740 -0.000 0.000 0.264 220 N C 0.329 175.883 175.510 0.074 0.000 1.216 220 N CA 0.897 54.011 53.050 0.106 0.000 0.943 220 N CB 2.259 40.845 38.487 0.164 0.000 1.113 220 N HN 1.016 nan 8.380 nan 0.000 0.447 221 V N -1.426 118.418 119.914 -0.117 0.000 3.040 221 V HA 0.845 4.965 4.120 -0.000 0.000 0.312 221 V C -0.146 175.594 176.094 -0.589 0.000 1.115 221 V CA -0.710 61.415 62.300 -0.292 0.000 0.998 221 V CB 1.831 33.480 31.823 -0.290 0.000 1.042 221 V HN 0.815 nan 8.190 nan 0.000 0.433 222 T N 0.394 114.524 114.554 -0.707 0.000 2.906 222 T HA 0.832 5.181 4.350 -0.000 0.000 0.295 222 T C -1.063 173.396 174.700 -0.402 0.000 1.075 222 T CA -0.495 61.176 62.100 -0.715 0.000 1.005 222 T CB 1.740 70.066 68.868 -0.903 0.000 1.136 222 T HN 0.691 nan 8.240 nan 0.000 0.498 223 F N 0.016 120.252 119.950 0.476 0.000 2.546 223 F HA 0.680 5.207 4.527 -0.001 0.000 0.320 223 F C 0.564 176.522 175.800 0.263 0.000 1.076 223 F CA -1.238 56.953 58.000 0.317 0.000 0.928 223 F CB 2.100 41.191 39.000 0.151 0.000 1.189 223 F HN 0.542 nan 8.300 nan 0.000 0.465 224 R N 2.785 123.364 120.500 0.132 0.000 2.265 224 R HA 0.382 4.721 4.340 -0.000 0.000 0.319 224 R C 0.078 176.107 176.300 -0.452 0.000 1.006 224 R CA -0.267 55.609 56.100 -0.373 0.000 0.880 224 R CB 0.633 30.278 30.300 -1.092 0.000 1.077 224 R HN 0.802 nan 8.270 nan 0.000 0.454 225 K N 0.706 120.695 120.400 -0.685 0.000 2.102 225 K HA -0.308 4.012 4.320 -0.000 0.000 0.126 225 K C 0.719 176.633 176.600 -1.143 0.000 1.412 225 K CA 1.909 57.309 56.287 -1.479 0.000 0.569 225 K CB -1.308 30.597 32.500 -0.992 0.000 0.531 225 K HN 0.779 nan 8.250 nan 0.000 0.961 226 S N 0.357 115.574 115.700 -0.806 0.000 2.701 226 S HA 0.239 4.708 4.470 -0.000 0.000 0.220 226 S C 1.302 175.754 174.600 -0.247 0.000 0.954 226 S CA 0.454 58.413 58.200 -0.402 0.000 0.936 226 S CB 0.368 63.426 63.200 -0.235 0.000 0.777 226 S HN 0.597 nan 8.310 nan 0.000 0.518 227 A N 1.137 123.824 122.820 -0.223 0.000 2.252 227 A HA 0.282 4.601 4.320 -0.000 0.000 0.207 227 A C 2.047 179.599 177.584 -0.053 0.000 1.194 227 A CA 0.255 52.242 52.037 -0.082 0.000 0.809 227 A CB -0.447 18.512 19.000 -0.068 0.000 0.814 227 A HN 0.564 nan 8.150 nan 0.000 0.482 228 R N 0.754 121.150 120.500 -0.173 0.000 2.051 228 R HA -0.107 4.232 4.340 -0.000 0.000 0.225 228 R C 1.701 177.788 176.300 -0.355 0.000 1.155 228 R CA 1.672 57.546 56.100 -0.377 0.000 0.945 228 R CB -0.391 29.687 30.300 -0.370 0.000 0.840 228 R HN 0.689 nan 8.270 nan 0.000 0.432 229 N N -0.913 117.633 118.700 -0.258 0.000 1.109 229 N HA -0.365 4.374 4.740 -0.000 0.000 0.142 229 N C 0.892 176.247 175.510 -0.257 0.000 0.434 229 N CA 2.584 55.519 53.050 -0.192 0.000 0.976 229 N CB -1.491 37.038 38.487 0.069 0.000 1.494 229 N HN 0.218 nan 8.380 nan 0.000 0.474 230 F N 0.162 120.077 119.950 -0.058 0.000 2.710 230 F HA 0.227 4.754 4.527 -0.000 0.000 0.298 230 F C 2.182 177.915 175.800 -0.112 0.000 1.137 230 F CA 0.232 58.198 58.000 -0.057 0.000 1.444 230 F CB -0.346 38.659 39.000 0.008 0.000 1.111 230 F HN 0.263 nan 8.300 nan 0.000 0.580 231 N N 0.708 119.391 118.700 -0.028 0.000 2.104 231 N HA -0.207 4.533 4.740 -0.000 0.000 0.190 231 N C 2.106 177.510 175.510 -0.178 0.000 1.024 231 N CA 1.242 54.251 53.050 -0.067 0.000 0.853 231 N CB -0.562 37.890 38.487 -0.058 0.000 1.008 231 N HN 0.340 nan 8.380 nan 0.000 0.424 232 L N 2.040 122.974 121.223 -0.481 0.000 1.961 232 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 232 L C -0.693 176.065 176.870 -0.185 0.000 1.072 232 L CA 1.636 56.263 54.840 -0.354 0.000 0.749 232 L CB -1.229 40.559 42.059 -0.451 0.000 0.889 232 L HN 0.114 nan 8.230 nan 0.000 0.432 233 P HA -0.202 nan 4.420 nan 0.000 0.217 233 P C 1.788 179.027 177.300 -0.101 0.000 1.150 233 P CA 1.787 64.794 63.100 -0.155 0.000 0.832 233 P CB -0.139 31.477 31.700 -0.140 0.000 0.787 234 M N -1.007 118.576 119.600 -0.028 0.000 2.358 234 M HA -0.123 4.357 4.480 -0.000 0.000 0.264 234 M C 2.308 178.591 176.300 -0.028 0.000 1.064 234 M CA 1.143 56.449 55.300 0.011 0.000 1.093 234 M CB -0.925 31.716 32.600 0.068 0.000 1.401 234 M HN 0.031 nan 8.290 nan 0.000 0.440 235 C N 0.837 120.104 119.300 -0.056 0.000 2.449 235 C HA -0.067 4.392 4.460 -0.000 0.000 0.283 235 C C 2.060 176.945 174.990 -0.175 0.000 1.453 235 C CA 0.979 59.955 59.018 -0.071 0.000 1.779 235 C CB -0.969 26.773 27.740 0.004 0.000 1.779 235 C HN 0.437 nan 8.230 nan 0.000 0.546 236 K N -0.417 119.835 120.400 -0.248 0.000 2.373 236 K HA 0.266 4.585 4.320 -0.000 0.000 0.200 236 K C 1.001 177.552 176.600 -0.080 0.000 1.054 236 K CA 0.495 56.601 56.287 -0.302 0.000 1.065 236 K CB 0.388 32.539 32.500 -0.583 0.000 0.886 236 K HN 0.244 nan 8.250 nan 0.000 0.546 237 A N 1.283 124.072 122.820 -0.051 0.000 2.630 237 A HA 0.601 4.920 4.320 -0.000 0.000 0.290 237 A C -0.012 177.582 177.584 0.017 0.000 1.267 237 A CA -0.297 51.739 52.037 -0.003 0.000 0.950 237 A CB 0.215 19.214 19.000 -0.001 0.000 1.144 237 A HN 0.172 nan 8.150 nan 0.000 0.527 238 A N -0.879 121.954 122.820 0.021 0.000 2.498 238 A HA 0.648 4.968 4.320 -0.000 0.000 0.298 238 A C 0.522 178.128 177.584 0.036 0.000 1.075 238 A CA -0.099 51.947 52.037 0.016 0.000 0.714 238 A CB 0.941 19.945 19.000 0.007 0.000 1.299 238 A HN 0.148 nan 8.150 nan 0.000 0.407 239 E N 0.576 120.756 120.200 -0.033 0.000 2.077 239 E HA -0.055 4.295 4.350 -0.000 0.000 0.193 239 E C 0.209 176.789 176.600 -0.033 0.000 0.989 239 E CA 2.198 58.563 56.400 -0.058 0.000 0.800 239 E CB 0.113 29.721 29.700 -0.153 0.000 0.746 239 E HN 0.593 nan 8.360 nan 0.000 0.452 240 T N 0.559 115.010 114.554 -0.172 0.000 2.890 240 T HA 0.360 4.710 4.350 -0.000 0.000 0.295 240 T C -0.978 173.720 174.700 -0.003 0.000 0.993 240 T CA -0.469 61.605 62.100 -0.043 0.000 0.979 240 T CB 1.468 70.001 68.868 -0.557 0.000 0.967 240 T HN 0.147 nan 8.240 nan 0.000 0.441 241 T N 0.322 114.891 114.554 0.025 0.000 2.794 241 T HA 0.725 5.075 4.350 -0.000 0.000 0.280 241 T C -0.296 174.395 174.700 -0.013 0.000 0.987 241 T CA -0.747 61.297 62.100 -0.093 0.000 0.993 241 T CB 1.079 69.768 68.868 -0.298 0.000 0.939 241 T HN 0.283 nan 8.240 nan 0.000 0.449 242 V N 3.599 123.535 119.914 0.036 0.000 2.409 242 V HA 0.526 4.646 4.120 -0.000 0.000 0.291 242 V C -0.295 175.809 176.094 0.017 0.000 1.020 242 V CA -0.824 61.486 62.300 0.016 0.000 0.848 242 V CB 1.542 33.380 31.823 0.026 0.000 0.990 242 V HN 0.902 nan 8.190 nan 0.000 0.430 243 V N 5.025 124.940 119.914 0.002 0.000 2.495 243 V HA 0.520 4.640 4.120 -0.000 0.000 0.298 243 V C -0.073 176.046 176.094 0.041 0.000 1.031 243 V CA -0.651 61.665 62.300 0.028 0.000 0.871 243 V CB 1.854 33.679 31.823 0.004 0.000 0.988 243 V HN 1.050 nan 8.190 nan 0.000 0.432 244 E N 4.407 124.660 120.200 0.088 0.000 2.183 244 E HA 0.774 5.123 4.350 -0.000 0.000 0.271 244 E C -0.956 175.740 176.600 0.161 0.000 0.919 244 E CA -0.775 55.707 56.400 0.137 0.000 0.781 244 E CB 2.359 32.165 29.700 0.176 0.000 1.140 244 E HN 0.514 nan 8.360 nan 0.000 0.402 245 V N -0.081 119.938 119.914 0.176 0.000 3.001 245 V HA 0.365 4.485 4.120 -0.000 0.000 0.314 245 V C 0.462 176.667 176.094 0.185 0.000 1.099 245 V CA -0.803 61.576 62.300 0.131 0.000 0.989 245 V CB 1.741 33.610 31.823 0.075 0.000 1.040 245 V HN 0.874 nan 8.190 nan 0.000 0.434 246 E N 0.755 120.995 120.200 0.067 0.000 2.216 246 E HA 0.099 4.449 4.350 -0.000 0.000 0.192 246 E C 0.461 177.151 176.600 0.151 0.000 0.988 246 E CA 1.096 57.543 56.400 0.079 0.000 0.834 246 E CB 0.465 30.140 29.700 -0.041 0.000 0.772 246 E HN 0.842 nan 8.360 nan 0.000 0.479 247 E N 0.252 120.506 120.200 0.090 0.000 2.372 247 E HA 0.326 4.675 4.350 -0.000 0.000 0.279 247 E C -1.552 175.056 176.600 0.012 0.000 0.946 247 E CA -0.458 55.967 56.400 0.042 0.000 0.769 247 E CB 1.466 31.159 29.700 -0.012 0.000 1.230 247 E HN -0.079 nan 8.360 nan 0.000 0.442 248 I N 4.730 125.312 120.570 0.020 0.000 2.382 248 I HA 0.340 4.510 4.170 -0.000 0.000 0.286 248 I C 0.167 176.248 176.117 -0.060 0.000 1.002 248 I CA -0.914 60.400 61.300 0.023 0.000 1.135 248 I CB 1.409 39.465 38.000 0.092 0.000 1.288 248 I HN 0.426 nan 8.210 nan 0.000 0.448 249 V N 2.229 122.059 119.914 -0.140 0.000 3.267 249 V HA 0.593 4.713 4.120 -0.000 0.000 0.317 249 V C -0.273 175.685 176.094 -0.226 0.000 1.131 249 V CA -0.841 61.325 62.300 -0.222 0.000 1.031 249 V CB 1.636 33.237 31.823 -0.370 0.000 1.159 249 V HN 0.459 nan 8.190 nan 0.000 0.454 250 D N 0.570 120.829 120.400 -0.235 0.000 2.313 250 D HA 0.425 5.064 4.640 -0.000 0.000 0.247 250 D C 0.222 176.381 176.300 -0.234 0.000 1.094 250 D CA -0.058 53.825 54.000 -0.194 0.000 0.925 250 D CB 1.372 42.082 40.800 -0.150 0.000 1.188 250 D HN 0.551 nan 8.370 nan 0.000 0.430 251 I N 0.830 121.307 120.570 -0.155 0.000 2.683 251 I HA 0.114 4.284 4.170 -0.000 0.000 0.286 251 I C 1.613 177.651 176.117 -0.131 0.000 1.175 251 I CA 0.751 61.976 61.300 -0.125 0.000 1.429 251 I CB 0.192 38.157 38.000 -0.058 0.000 1.371 251 I HN 0.736 nan 8.210 nan 0.000 0.569 252 G N 3.530 112.249 108.800 -0.136 0.000 2.231 252 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.206 252 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.206 252 G C 0.927 175.738 174.900 -0.148 0.000 0.996 252 G CA 0.248 45.288 45.100 -0.102 0.000 0.645 252 G HN 0.549 nan 8.290 nan 0.000 0.498 253 S N 0.055 115.570 115.700 -0.309 0.000 2.423 253 S HA 0.286 4.756 4.470 -0.000 0.000 0.231 253 S C 0.657 175.109 174.600 -0.247 0.000 1.014 253 S CA 0.719 58.696 58.200 -0.372 0.000 0.965 253 S CB -0.099 62.719 63.200 -0.636 0.000 0.785 253 S HN 0.375 nan 8.310 nan 0.000 0.495 254 F N 1.392 121.291 119.950 -0.085 0.000 2.397 254 F HA 0.668 5.195 4.527 -0.001 0.000 0.331 254 F C 0.547 176.318 175.800 -0.049 0.000 1.090 254 F CA -2.319 55.630 58.000 -0.084 0.000 1.065 254 F CB 0.339 39.277 39.000 -0.103 0.000 1.184 254 F HN -0.077 nan 8.300 nan 0.000 0.499 255 A N 3.911 126.836 122.820 0.176 0.000 2.388 255 A HA 0.445 4.765 4.320 -0.000 0.000 0.257 255 A C -1.735 175.904 177.584 0.091 0.000 1.095 255 A CA -1.196 50.899 52.037 0.097 0.000 0.791 255 A CB 0.103 19.147 19.000 0.073 0.000 1.029 255 A HN 0.598 nan 8.150 nan 0.000 0.489 256 P HA -0.155 nan 4.420 nan 0.000 0.216 256 P C 0.686 178.014 177.300 0.047 0.000 1.150 256 P CA 1.435 64.570 63.100 0.058 0.000 0.843 256 P CB 0.226 31.952 31.700 0.043 0.000 0.787 257 E N -0.908 119.320 120.200 0.046 0.000 2.347 257 E HA -0.080 4.269 4.350 -0.000 0.000 0.196 257 E C 0.577 177.211 176.600 0.057 0.000 1.008 257 E CA 0.807 57.235 56.400 0.046 0.000 0.852 257 E CB -0.515 29.211 29.700 0.043 0.000 0.783 257 E HN 0.320 nan 8.360 nan 0.000 0.505 258 D N -0.087 120.340 120.400 0.044 0.000 2.559 258 D HA 0.135 4.775 4.640 -0.000 0.000 0.234 258 D C -0.237 175.995 176.300 -0.114 0.000 1.226 258 D CA -0.045 53.977 54.000 0.036 0.000 0.830 258 D CB 0.326 41.152 40.800 0.044 0.000 1.028 258 D HN 0.175 nan 8.370 nan 0.000 0.492 259 I N 1.029 121.543 120.570 -0.093 0.000 2.301 259 I HA 0.086 4.256 4.170 -0.000 0.000 0.292 259 I C 1.477 177.585 176.117 -0.015 0.000 1.046 259 I CA -0.338 60.827 61.300 -0.226 0.000 1.282 259 I CB 0.758 38.698 38.000 -0.101 0.000 1.409 259 I HN -0.012 nan 8.210 nan 0.000 0.484 260 H N 6.007 125.035 119.070 -0.071 0.000 2.357 260 H HA 0.096 4.652 4.556 -0.000 0.000 0.301 260 H C 0.091 175.512 175.328 0.154 0.000 1.082 260 H CA 0.531 56.635 56.048 0.094 0.000 1.342 260 H CB 0.464 30.382 29.762 0.260 0.000 1.389 260 H HN 0.328 nan 8.280 nan 0.000 0.511 261 I N 1.439 122.138 120.570 0.214 0.000 2.439 261 I HA 0.236 4.406 4.170 -0.000 0.000 0.283 261 I C -2.559 173.658 176.117 0.167 0.000 1.023 261 I CA -2.845 58.600 61.300 0.242 0.000 1.100 261 I CB 1.738 39.890 38.000 0.255 0.000 1.238 261 I HN -0.199 nan 8.210 nan 0.000 0.445 262 P HA 0.144 nan 4.420 nan 0.000 0.271 262 P C 0.799 178.135 177.300 0.060 0.000 1.216 262 P CA -0.351 62.801 63.100 0.087 0.000 0.776 262 P CB 0.645 32.361 31.700 0.025 0.000 0.881 263 K N 3.455 123.875 120.400 0.033 0.000 2.173 263 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 263 K C 1.695 178.298 176.600 0.006 0.000 1.046 263 K CA 1.650 57.956 56.287 0.032 0.000 0.929 263 K CB -1.030 31.497 32.500 0.046 0.000 0.720 263 K HN 0.339 nan 8.250 nan 0.000 0.453 264 I N 0.561 121.078 120.570 -0.088 0.000 2.315 264 I HA -0.302 3.868 4.170 -0.000 0.000 0.251 264 I C 1.345 177.407 176.117 -0.091 0.000 1.125 264 I CA 1.433 62.644 61.300 -0.148 0.000 1.392 264 I CB 0.023 37.831 38.000 -0.320 0.000 1.065 264 I HN 0.156 nan 8.210 nan 0.000 0.424 265 Y N -0.164 120.160 120.300 0.039 0.000 2.517 265 Y HA 0.164 4.714 4.550 0.000 0.000 0.281 265 Y C 0.865 176.645 175.900 -0.200 0.000 1.125 265 Y CA -0.078 57.999 58.100 -0.038 0.000 1.283 265 Y CB -0.261 38.184 38.460 -0.026 0.000 1.042 265 Y HN -0.166 nan 8.280 nan 0.000 0.547 266 V N 1.305 121.246 119.914 0.045 0.000 2.320 266 V HA 0.073 4.192 4.120 -0.000 0.000 0.265 266 V C 0.431 176.549 176.094 0.039 0.000 1.048 266 V CA -0.245 62.032 62.300 -0.038 0.000 0.865 266 V CB 0.113 31.922 31.823 -0.023 0.000 1.043 266 V HN 0.468 nan 8.190 nan 0.000 0.474 267 H N 3.317 122.400 119.070 0.022 0.000 2.355 267 H HA 0.228 4.784 4.556 -0.000 0.000 0.303 267 H C 0.765 176.112 175.328 0.032 0.000 1.061 267 H CA 0.400 56.461 56.048 0.021 0.000 1.368 267 H CB 0.420 30.192 29.762 0.017 0.000 1.412 267 H HN 0.407 nan 8.280 nan 0.000 0.523 268 R N 0.919 121.491 120.500 0.121 0.000 2.561 268 R HA 0.440 4.780 4.340 -0.000 0.000 0.297 268 R C -1.802 174.480 176.300 -0.029 0.000 0.969 268 R CA -0.859 55.291 56.100 0.085 0.000 0.879 268 R CB 2.650 32.919 30.300 -0.051 0.000 1.178 268 R HN -0.009 nan 8.270 nan 0.000 0.445 269 L N 2.806 124.001 121.223 -0.046 0.000 2.386 269 L HA 0.669 5.009 4.340 -0.000 0.000 0.271 269 L C -1.472 175.425 176.870 0.045 0.000 0.993 269 L CA -0.792 53.974 54.840 -0.123 0.000 0.819 269 L CB 2.197 43.978 42.059 -0.464 0.000 1.294 269 L HN 0.438 nan 8.230 nan 0.000 0.414 270 V N 4.649 124.606 119.914 0.072 0.000 2.888 270 V HA 0.500 4.620 4.120 -0.000 0.000 0.309 270 V C -1.013 175.169 176.094 0.148 0.000 1.114 270 V CA -0.818 61.566 62.300 0.141 0.000 0.940 270 V CB 2.203 34.086 31.823 0.100 0.000 1.021 270 V HN 0.866 nan 8.190 nan 0.000 0.426 271 K N 4.482 124.984 120.400 0.170 0.000 2.285 271 K HA 0.571 4.891 4.320 -0.000 0.000 0.286 271 K C 0.350 177.049 176.600 0.165 0.000 1.072 271 K CA 0.060 56.456 56.287 0.182 0.000 0.913 271 K CB 0.830 33.430 32.500 0.165 0.000 1.067 271 K HN 1.001 nan 8.250 nan 0.000 0.479 272 G N 3.527 112.472 108.800 0.242 0.000 2.272 272 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.247 272 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.247 272 G C 0.416 175.257 174.900 -0.098 0.000 1.272 272 G CA -0.221 44.897 45.100 0.031 0.000 0.921 272 G HN 0.892 nan 8.290 nan 0.000 0.495 273 E N 1.193 121.305 120.200 -0.147 0.000 2.031 273 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 273 E C 1.065 177.580 176.600 -0.143 0.000 0.994 273 E CA 1.335 57.677 56.400 -0.097 0.000 0.800 273 E CB 0.058 29.715 29.700 -0.071 0.000 0.752 273 E HN 0.725 nan 8.360 nan 0.000 0.447 274 K N -0.917 119.300 120.400 -0.304 0.000 2.477 274 K HA 0.384 4.704 4.320 -0.000 0.000 0.255 274 K C -1.648 174.665 176.600 -0.479 0.000 0.952 274 K CA -0.726 55.422 56.287 -0.231 0.000 0.826 274 K CB 1.469 33.917 32.500 -0.088 0.000 1.331 274 K HN -0.180 nan 8.250 nan 0.000 0.437 275 Y N 0.725 121.077 120.300 0.088 0.000 2.322 275 Y HA 0.228 4.778 4.550 -0.000 0.000 0.324 275 Y C -0.968 174.988 175.900 0.094 0.000 1.027 275 Y CA -0.695 57.468 58.100 0.104 0.000 1.179 275 Y CB 2.264 40.781 38.460 0.095 0.000 1.136 275 Y HN 0.590 nan 8.280 nan 0.000 0.449 276 E N 3.781 124.132 120.200 0.251 0.000 2.044 276 E HA 0.189 4.538 4.350 -0.000 0.000 0.282 276 E C -0.487 176.187 176.600 0.123 0.000 1.031 276 E CA -0.549 55.930 56.400 0.130 0.000 0.824 276 E CB 0.611 30.340 29.700 0.048 0.000 1.076 276 E HN 0.470 nan 8.360 nan 0.000 0.395 277 K N 3.816 124.265 120.400 0.082 0.000 2.686 277 K HA 0.059 4.378 4.320 -0.000 0.000 0.244 277 K C -0.012 176.588 176.600 0.001 0.000 1.262 277 K CA 0.037 56.357 56.287 0.056 0.000 1.199 277 K CB -0.136 32.384 32.500 0.034 0.000 1.428 277 K HN 0.155 nan 8.250 nan 0.000 0.247 278 R N 1.490 121.970 120.500 -0.033 0.000 2.537 278 R HA 0.140 4.480 4.340 -0.000 0.000 0.280 278 R C 0.190 176.468 176.300 -0.036 0.000 1.058 278 R CA 0.015 56.043 56.100 -0.120 0.000 1.057 278 R CB 0.494 30.581 30.300 -0.355 0.000 0.973 278 R HN 0.222 nan 8.270 nan 0.000 0.438 279 I N 2.153 122.695 120.570 -0.046 0.000 2.404 279 I HA 0.105 4.275 4.170 -0.000 0.000 0.293 279 I C 1.338 177.447 176.117 -0.014 0.000 0.992 279 I CA -0.194 61.099 61.300 -0.012 0.000 1.149 279 I CB 1.633 39.624 38.000 -0.015 0.000 1.315 279 I HN 0.749 nan 8.210 nan 0.000 0.446 280 E N 5.335 125.543 120.200 0.014 0.000 2.060 280 E HA 0.082 4.432 4.350 -0.000 0.000 0.189 280 E C 0.114 176.718 176.600 0.006 0.000 0.974 280 E CA 0.702 57.111 56.400 0.015 0.000 0.808 280 E CB 0.571 30.292 29.700 0.034 0.000 0.768 280 E HN 0.456 nan 8.360 nan 0.000 0.453 281 R N 1.065 121.572 120.500 0.011 0.000 2.467 281 R HA 0.327 4.666 4.340 -0.000 0.000 0.299 281 R C -1.056 175.231 176.300 -0.022 0.000 1.120 281 R CA -0.347 55.750 56.100 -0.005 0.000 0.940 281 R CB 1.362 31.666 30.300 0.006 0.000 1.161 281 R HN 0.117 nan 8.270 nan 0.000 0.506 282 L N 2.501 123.701 121.223 -0.038 0.000 2.385 282 L HA 0.153 4.493 4.340 -0.000 0.000 0.281 282 L C -0.253 176.555 176.870 -0.104 0.000 1.106 282 L CA 0.361 55.171 54.840 -0.051 0.000 0.856 282 L CB 0.953 42.986 42.059 -0.044 0.000 1.186 282 L HN 0.584 nan 8.230 nan 0.000 0.453 283 S N 3.415 119.030 115.700 -0.140 0.000 2.328 283 S HA 0.319 4.789 4.470 -0.000 0.000 0.204 283 S C -0.159 174.298 174.600 -0.238 0.000 1.475 283 S CA -0.551 57.447 58.200 -0.337 0.000 1.148 283 S CB 0.856 63.657 63.200 -0.666 0.000 1.077 283 S HN 0.269 nan 8.310 nan 0.000 0.479 284 V N 3.002 122.830 119.914 -0.143 0.000 2.644 284 V HA 0.480 4.600 4.120 -0.000 0.000 0.295 284 V C 0.586 176.661 176.094 -0.032 0.000 1.053 284 V CA -0.819 61.451 62.300 -0.049 0.000 0.987 284 V CB 1.409 33.212 31.823 -0.032 0.000 1.006 284 V HN 0.627 nan 8.190 nan 0.000 0.472 285 R N 2.818 123.339 120.500 0.035 0.000 2.643 285 R HA 0.599 4.939 4.340 -0.000 0.000 0.272 285 R C -0.696 175.617 176.300 0.023 0.000 0.995 285 R CA -0.654 55.478 56.100 0.052 0.000 1.032 285 R CB 1.138 31.497 30.300 0.098 0.000 1.126 285 R HN 0.653 nan 8.270 nan 0.000 0.505 301 V N 0.712 120.547 119.914 -0.131 0.000 2.323 301 V HA -0.087 4.033 4.120 -0.000 0.000 0.244 301 V C 2.179 178.188 176.094 -0.142 0.000 1.041 301 V CA 1.583 63.773 62.300 -0.182 0.000 1.025 301 V CB -0.315 31.425 31.823 -0.139 0.000 0.656 301 V HN 0.550 nan 8.190 nan 0.000 0.451 302 R N 0.364 120.815 120.500 -0.081 0.000 2.105 302 R HA -0.175 4.164 4.340 -0.000 0.000 0.239 302 R C 2.286 178.558 176.300 -0.046 0.000 1.135 302 R CA 1.834 57.907 56.100 -0.045 0.000 0.967 302 R CB -0.502 29.792 30.300 -0.010 0.000 0.861 302 R HN 0.686 nan 8.270 nan 0.000 0.442 303 E N -0.148 120.020 120.200 -0.053 0.000 2.110 303 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 303 E C 1.790 178.333 176.600 -0.095 0.000 0.988 303 E CA 1.050 57.413 56.400 -0.061 0.000 0.804 303 E CB 0.089 29.767 29.700 -0.037 0.000 0.745 303 E HN 0.268 nan 8.360 nan 0.000 0.458 304 R N 0.278 120.706 120.500 -0.120 0.000 2.070 304 R HA -0.137 4.203 4.340 -0.000 0.000 0.232 304 R C 2.578 178.852 176.300 -0.044 0.000 1.138 304 R CA 1.891 57.931 56.100 -0.099 0.000 0.936 304 R CB -0.523 29.537 30.300 -0.401 0.000 0.839 304 R HN 0.289 nan 8.270 nan 0.000 0.429 305 I N 0.830 121.357 120.570 -0.072 0.000 2.151 305 I HA -0.326 3.844 4.170 -0.000 0.000 0.243 305 I C 2.410 178.507 176.117 -0.033 0.000 1.080 305 I CA 1.562 62.840 61.300 -0.036 0.000 1.339 305 I CB -0.590 37.389 38.000 -0.035 0.000 1.039 305 I HN 0.143 nan 8.210 nan 0.000 0.409 306 I N 1.000 121.543 120.570 -0.045 0.000 2.127 306 I HA -0.302 3.868 4.170 -0.000 0.000 0.241 306 I C 2.481 178.517 176.117 -0.136 0.000 1.075 306 I CA 1.723 62.997 61.300 -0.043 0.000 1.334 306 I CB -0.461 37.525 38.000 -0.025 0.000 1.040 306 I HN 0.183 nan 8.210 nan 0.000 0.405 307 K N 0.019 120.278 120.400 -0.235 0.000 2.360 307 K HA -0.197 4.123 4.320 -0.000 0.000 0.201 307 K C 2.137 178.680 176.600 -0.095 0.000 1.046 307 K CA 0.856 56.986 56.287 -0.262 0.000 0.945 307 K CB -0.079 32.286 32.500 -0.224 0.000 0.750 307 K HN 0.114 nan 8.250 nan 0.000 0.464 308 R N 0.913 121.387 120.500 -0.043 0.000 2.105 308 R HA 0.131 4.471 4.340 -0.000 0.000 0.214 308 R C 1.909 178.183 176.300 -0.042 0.000 1.091 308 R CA 1.232 57.323 56.100 -0.016 0.000 1.007 308 R CB -0.543 29.770 30.300 0.021 0.000 0.912 308 R HN 0.069 nan 8.270 nan 0.000 0.450 309 A N 0.745 123.533 122.820 -0.053 0.000 1.972 309 A HA -0.015 4.304 4.320 -0.000 0.000 0.219 309 A C 2.257 179.736 177.584 -0.174 0.000 1.169 309 A CA 1.651 53.622 52.037 -0.109 0.000 0.635 309 A CB -0.982 17.973 19.000 -0.075 0.000 0.810 309 A HN 0.452 nan 8.150 nan 0.000 0.446 310 A N -0.568 122.241 122.820 -0.018 0.000 2.125 310 A HA 0.044 4.364 4.320 -0.000 0.000 0.219 310 A C 1.883 179.531 177.584 0.107 0.000 1.156 310 A CA 1.208 53.341 52.037 0.160 0.000 0.671 310 A CB -0.493 18.645 19.000 0.230 0.000 0.794 310 A HN 0.493 nan 8.150 nan 0.000 0.459 311 L N -0.730 120.488 121.223 -0.010 0.000 2.558 311 L HA 0.022 4.362 4.340 -0.000 0.000 0.225 311 L C 1.741 178.580 176.870 -0.052 0.000 1.128 311 L CA 0.184 55.023 54.840 -0.003 0.000 0.868 311 L CB -0.140 41.911 42.059 -0.013 0.000 1.006 311 L HN 0.281 nan 8.230 nan 0.000 0.454 312 E N 0.080 120.170 120.200 -0.183 0.000 2.371 312 E HA 0.030 4.380 4.350 -0.000 0.000 0.194 312 E C 0.268 176.742 176.600 -0.210 0.000 1.012 312 E CA 0.284 56.546 56.400 -0.231 0.000 0.860 312 E CB 0.114 29.611 29.700 -0.337 0.000 0.811 312 E HN 0.189 nan 8.360 nan 0.000 0.502 313 F N 1.653 121.609 119.950 0.010 0.000 2.410 313 F HA 0.183 4.710 4.527 -0.000 0.000 0.334 313 F C 0.971 176.764 175.800 -0.010 0.000 1.134 313 F CA 0.026 58.025 58.000 -0.002 0.000 1.227 313 F CB 0.603 39.599 39.000 -0.006 0.000 1.194 313 F HN -0.256 nan 8.300 nan 0.000 0.571 314 E N -0.099 120.222 120.200 0.201 0.000 2.383 314 E HA 0.163 4.513 4.350 -0.000 0.000 0.275 314 E C -1.746 174.875 176.600 0.034 0.000 0.918 314 E CA -1.127 55.326 56.400 0.089 0.000 0.764 314 E CB 2.113 31.850 29.700 0.063 0.000 1.252 314 E HN 0.473 nan 8.360 nan 0.000 0.449 315 D N 0.078 120.480 120.400 0.003 0.000 2.493 315 D HA 0.209 4.849 4.640 -0.000 0.000 0.240 315 D C 0.979 177.254 176.300 -0.042 0.000 1.142 315 D CA 2.050 56.027 54.000 -0.037 0.000 0.872 315 D CB 0.370 41.155 40.800 -0.025 0.000 1.173 315 D HN 0.641 nan 8.370 nan 0.000 0.467 316 G N 3.330 112.073 108.800 -0.094 0.000 2.162 316 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.260 316 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.260 316 G C 0.441 175.262 174.900 -0.131 0.000 0.976 316 G CA 0.388 45.441 45.100 -0.078 0.000 0.655 316 G HN 0.616 nan 8.290 nan 0.000 0.533 317 M N 0.293 119.825 119.600 -0.112 0.000 2.233 317 M HA 0.632 5.112 4.480 -0.000 0.000 0.350 317 M C -0.484 175.730 176.300 -0.143 0.000 1.176 317 M CA -0.499 54.774 55.300 -0.046 0.000 1.150 317 M CB 0.471 33.106 32.600 0.059 0.000 1.530 317 M HN 0.092 nan 8.290 nan 0.000 0.459 318 Y N 3.232 123.611 120.300 0.131 0.000 2.331 318 Y HA 0.667 5.217 4.550 -0.000 0.000 0.338 318 Y C 0.003 175.968 175.900 0.109 0.000 0.976 318 Y CA -0.431 57.745 58.100 0.126 0.000 1.137 318 Y CB 1.519 40.029 38.460 0.084 0.000 1.172 318 Y HN 0.771 nan 8.280 nan 0.000 0.478 319 A N 3.203 126.160 122.820 0.229 0.000 2.515 319 A HA 0.604 4.924 4.320 -0.000 0.000 0.296 319 A C -1.406 176.271 177.584 0.155 0.000 1.094 319 A CA -0.892 51.262 52.037 0.196 0.000 0.718 319 A CB 1.695 20.852 19.000 0.262 0.000 1.307 319 A HN 0.633 nan 8.150 nan 0.000 0.408 320 N N 1.522 120.299 118.700 0.128 0.000 2.442 320 N HA 0.531 5.270 4.740 -0.000 0.000 0.274 320 N C -1.703 173.867 175.510 0.100 0.000 1.002 320 N CA -0.205 52.899 53.050 0.090 0.000 0.910 320 N CB 0.906 39.427 38.487 0.058 0.000 1.244 320 N HN 0.595 nan 8.380 nan 0.000 0.492 321 L N 1.982 123.266 121.223 0.100 0.000 2.313 321 L HA 0.561 4.901 4.340 -0.000 0.000 0.283 321 L C 1.241 178.160 176.870 0.082 0.000 1.013 321 L CA -1.193 53.713 54.840 0.110 0.000 0.816 321 L CB 1.792 43.943 42.059 0.155 0.000 1.236 321 L HN 0.429 nan 8.230 nan 0.000 0.419 322 G N 2.796 111.641 108.800 0.075 0.000 2.467 322 G HA2 0.449 4.408 3.960 -0.000 0.000 0.257 322 G HA3 0.449 4.408 3.960 -0.000 0.000 0.257 322 G C 0.149 175.091 174.900 0.071 0.000 1.227 322 G CA -0.679 44.460 45.100 0.065 0.000 0.835 322 G HN 0.695 nan 8.290 nan 0.000 0.556 323 I N 0.196 120.808 120.570 0.069 0.000 2.815 323 I HA 0.521 4.691 4.170 -0.000 0.000 0.291 323 I C 0.930 177.092 176.117 0.076 0.000 1.209 323 I CA 0.440 61.790 61.300 0.084 0.000 1.431 323 I CB 0.241 38.294 38.000 0.087 0.000 1.351 323 I HN 1.076 nan 8.210 nan 0.000 0.585 324 G N 4.475 113.329 108.800 0.090 0.000 2.358 324 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.198 324 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.198 324 G C 0.203 175.157 174.900 0.090 0.000 1.220 324 G CA -0.078 45.069 45.100 0.079 0.000 1.187 324 G HN 0.975 nan 8.290 nan 0.000 0.544 325 I N 1.808 122.424 120.570 0.077 0.000 2.264 325 I HA -0.020 4.150 4.170 -0.000 0.000 0.248 325 I C 0.021 176.202 176.117 0.107 0.000 1.111 325 I CA 2.481 63.833 61.300 0.087 0.000 1.382 325 I CB -0.674 37.360 38.000 0.056 0.000 1.060 325 I HN 0.358 nan 8.210 nan 0.000 0.418 326 P HA -0.193 nan 4.420 nan 0.000 0.214 326 P C 1.901 179.303 177.300 0.171 0.000 1.163 326 P CA 1.297 64.465 63.100 0.113 0.000 0.883 326 P CB -0.132 31.620 31.700 0.086 0.000 0.788 327 L N -0.794 120.508 121.223 0.132 0.000 2.017 327 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 327 L C 2.210 179.146 176.870 0.110 0.000 1.073 327 L CA 1.748 56.652 54.840 0.107 0.000 0.745 327 L CB -1.463 40.641 42.059 0.075 0.000 0.894 327 L HN -0.131 nan 8.230 nan 0.000 0.432 328 L N -0.580 120.724 121.223 0.135 0.000 2.127 328 L HA -0.223 4.117 4.340 -0.000 0.000 0.211 328 L C 2.607 179.625 176.870 0.248 0.000 1.089 328 L CA 1.112 56.047 54.840 0.158 0.000 0.757 328 L CB -0.942 41.226 42.059 0.182 0.000 0.899 328 L HN 0.404 nan 8.230 nan 0.000 0.434 329 A N 0.104 123.108 122.820 0.306 0.000 2.019 329 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 329 A C 2.494 180.360 177.584 0.469 0.000 1.164 329 A CA 1.697 54.009 52.037 0.458 0.000 0.644 329 A CB -0.587 18.637 19.000 0.373 0.000 0.805 329 A HN 0.538 nan 8.150 nan 0.000 0.449 330 S N 0.597 116.439 115.700 0.236 0.000 2.442 330 S HA -0.161 4.309 4.470 -0.000 0.000 0.236 330 S C 1.448 175.958 174.600 -0.150 0.000 1.007 330 S CA 1.183 59.311 58.200 -0.120 0.000 0.965 330 S CB -0.653 62.425 63.200 -0.203 0.000 0.773 330 S HN 0.617 nan 8.310 nan 0.000 0.504 331 N N 0.953 119.574 118.700 -0.132 0.000 2.459 331 N HA 0.048 4.788 4.740 -0.000 0.000 0.181 331 N C -0.067 175.170 175.510 -0.455 0.000 1.046 331 N CA 0.810 53.652 53.050 -0.346 0.000 0.904 331 N CB -0.323 37.866 38.487 -0.497 0.000 0.964 331 N HN 0.539 nan 8.380 nan 0.000 0.444 332 F N 0.809 120.764 119.950 0.009 0.000 2.819 332 F HA 0.389 4.916 4.527 -0.000 0.000 0.294 332 F C 0.510 176.322 175.800 0.020 0.000 1.166 332 F CA -0.339 57.678 58.000 0.028 0.000 1.374 332 F CB -0.036 39.004 39.000 0.067 0.000 0.956 332 F HN -0.209 nan 8.300 nan 0.000 0.509 333 I N 0.318 120.907 120.570 0.032 0.000 2.325 333 I HA 0.120 4.290 4.170 -0.000 0.000 0.291 333 I C 0.475 176.570 176.117 -0.037 0.000 1.019 333 I CA -0.489 60.791 61.300 -0.034 0.000 1.302 333 I CB 0.853 38.704 38.000 -0.249 0.000 1.401 333 I HN -0.019 nan 8.210 nan 0.000 0.485 334 S N 8.389 124.090 115.700 0.002 0.000 2.626 334 S HA -0.014 4.455 4.470 -0.000 0.000 0.303 334 S C -1.498 173.074 174.600 -0.047 0.000 1.256 334 S CA -0.704 57.491 58.200 -0.008 0.000 1.069 334 S CB 0.303 63.507 63.200 0.006 0.000 0.807 334 S HN 0.497 nan 8.310 nan 0.000 0.500 335 P HA -0.068 nan 4.420 nan 0.000 0.221 335 P C 0.467 177.732 177.300 -0.058 0.000 1.145 335 P CA 0.920 63.984 63.100 -0.061 0.000 0.795 335 P CB 0.070 31.742 31.700 -0.047 0.000 0.775 336 N N -1.854 116.820 118.700 -0.043 0.000 2.446 336 N HA 0.038 4.778 4.740 -0.000 0.000 0.179 336 N C 0.738 176.218 175.510 -0.050 0.000 1.054 336 N CA 0.296 53.323 53.050 -0.039 0.000 0.905 336 N CB -0.254 38.219 38.487 -0.023 0.000 0.973 336 N HN 0.195 nan 8.380 nan 0.000 0.448 337 M N 0.741 120.305 119.600 -0.060 0.000 2.233 337 M HA 0.208 4.687 4.480 -0.000 0.000 0.355 337 M C -0.969 175.250 176.300 -0.134 0.000 1.191 337 M CA -0.051 55.204 55.300 -0.075 0.000 1.101 337 M CB 0.888 33.458 32.600 -0.051 0.000 1.592 337 M HN -0.109 nan 8.290 nan 0.000 0.461 338 T N 4.551 119.008 114.554 -0.163 0.000 2.772 338 T HA 0.558 4.908 4.350 -0.000 0.000 0.288 338 T C -0.888 173.580 174.700 -0.386 0.000 0.994 338 T CA -0.544 61.389 62.100 -0.278 0.000 0.951 338 T CB 0.890 69.607 68.868 -0.252 0.000 0.933 338 T HN 0.493 nan 8.240 nan 0.000 0.447 339 V N 4.209 123.836 119.914 -0.478 0.000 2.531 339 V HA 0.363 4.483 4.120 -0.000 0.000 0.301 339 V C -0.778 174.980 176.094 -0.559 0.000 1.034 339 V CA -1.032 60.992 62.300 -0.459 0.000 0.865 339 V CB 1.513 33.096 31.823 -0.400 0.000 0.995 339 V HN 0.903 nan 8.190 nan 0.000 0.424 340 H N 4.532 123.443 119.070 -0.264 0.000 2.556 340 H HA 0.562 5.117 4.556 -0.000 0.000 0.310 340 H C -0.448 174.854 175.328 -0.043 0.000 1.057 340 H CA -0.385 55.558 56.048 -0.174 0.000 1.264 340 H CB 0.957 30.568 29.762 -0.252 0.000 1.404 340 H HN 0.475 nan 8.280 nan 0.000 0.462 341 L N 3.194 124.443 121.223 0.043 0.000 2.276 341 L HA 0.253 4.592 4.340 -0.000 0.000 0.286 341 L C 0.253 177.168 176.870 0.075 0.000 1.061 341 L CA -0.459 54.405 54.840 0.041 0.000 0.807 341 L CB 0.930 42.967 42.059 -0.037 0.000 1.177 341 L HN 0.537 nan 8.230 nan 0.000 0.429 342 Q N 2.136 121.992 119.800 0.093 0.000 2.235 342 Q HA 0.397 4.737 4.340 -0.000 0.000 0.256 342 Q C -1.240 174.768 176.000 0.014 0.000 0.951 342 Q CA -0.190 55.661 55.803 0.080 0.000 0.890 342 Q CB 2.265 31.064 28.738 0.101 0.000 1.279 342 Q HN 0.586 nan 8.270 nan 0.000 0.444 343 S N 1.742 117.422 115.700 -0.034 0.000 2.561 343 S HA 0.145 4.615 4.470 -0.000 0.000 0.303 343 S C 0.701 175.202 174.600 -0.165 0.000 1.110 343 S CA -0.583 57.562 58.200 -0.091 0.000 1.034 343 S CB 0.787 63.918 63.200 -0.115 0.000 1.010 343 S HN 0.656 nan 8.310 nan 0.000 0.482 344 E N 3.678 123.764 120.200 -0.189 0.000 2.331 344 E HA -0.182 4.168 4.350 -0.000 0.000 0.199 344 E C 0.677 177.083 176.600 -0.324 0.000 1.008 344 E CA 0.926 57.121 56.400 -0.342 0.000 0.843 344 E CB -0.470 29.073 29.700 -0.262 0.000 0.761 344 E HN 0.731 nan 8.360 nan 0.000 0.507 345 N N 0.852 119.288 118.700 -0.441 0.000 2.383 345 N HA 0.040 4.780 4.740 -0.000 0.000 0.192 345 N C 0.838 176.068 175.510 -0.466 0.000 1.141 345 N CA 0.739 53.382 53.050 -0.678 0.000 0.851 345 N CB 0.530 38.162 38.487 -1.424 0.000 0.976 345 N HN 0.281 nan 8.380 nan 0.000 0.465 346 G N 0.352 108.895 108.800 -0.428 0.000 2.245 346 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.130 346 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.130 346 G C -0.659 173.584 174.900 -1.096 0.000 1.040 346 G CA -0.402 44.268 45.100 -0.717 0.000 0.713 346 G HN 0.311 nan 8.290 nan 0.000 0.488 347 I N -0.299 119.820 120.570 -0.753 0.000 2.647 347 I HA 0.686 4.856 4.170 -0.000 0.000 0.295 347 I C -0.782 175.203 176.117 -0.220 0.000 1.078 347 I CA -1.353 59.632 61.300 -0.525 0.000 1.048 347 I CB 2.186 40.056 38.000 -0.216 0.000 1.239 347 I HN 0.062 nan 8.210 nan 0.000 0.421 348 L N 4.931 126.076 121.223 -0.130 0.000 2.404 348 L HA 0.805 5.145 4.340 -0.000 0.000 0.272 348 L C 0.181 177.041 176.870 -0.015 0.000 0.980 348 L CA 0.182 55.069 54.840 0.078 0.000 0.836 348 L CB 1.485 43.690 42.059 0.243 0.000 1.238 348 L HN 0.824 nan 8.230 nan 0.000 0.408 349 G N 4.546 113.361 108.800 0.025 0.000 2.237 349 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.153 349 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.153 349 G C -0.181 174.684 174.900 -0.057 0.000 1.039 349 G CA -0.198 44.907 45.100 0.008 0.000 0.719 349 G HN 0.617 nan 8.290 nan 0.000 0.491 350 L N 0.529 121.715 121.223 -0.061 0.000 2.525 350 L HA 0.428 4.767 4.340 -0.000 0.000 0.278 350 L C 1.522 178.331 176.870 -0.102 0.000 1.218 350 L CA 0.889 55.680 54.840 -0.081 0.000 0.878 350 L CB 0.508 42.520 42.059 -0.079 0.000 1.127 350 L HN 0.372 nan 8.230 nan 0.000 0.492 351 G N 3.600 112.339 108.800 -0.102 0.000 2.828 351 G HA2 0.622 4.581 3.960 -0.000 0.000 0.244 351 G HA3 0.622 4.581 3.960 -0.000 0.000 0.244 351 G C -2.723 172.080 174.900 -0.162 0.000 1.365 351 G CA -0.993 44.038 45.100 -0.115 0.000 1.041 351 G HN 0.368 nan 8.290 nan 0.000 0.560 352 P HA 0.247 nan 4.420 nan 0.000 0.275 352 P C -0.920 176.292 177.300 -0.146 0.000 1.266 352 P CA -0.443 62.536 63.100 -0.201 0.000 0.793 352 P CB 0.284 31.916 31.700 -0.114 0.000 1.074 353 Y N 0.626 120.910 120.300 -0.027 0.000 2.480 353 Y HA 0.126 4.676 4.550 -0.000 0.000 0.338 353 Y C -1.434 174.456 175.900 -0.017 0.000 1.220 353 Y CA -1.663 56.427 58.100 -0.017 0.000 1.430 353 Y CB -0.983 37.468 38.460 -0.015 0.000 1.311 353 Y HN 0.302 nan 8.280 nan 0.000 0.575 354 P HA 0.137 nan 4.420 nan 0.000 0.274 354 P C -0.642 176.694 177.300 0.061 0.000 1.237 354 P CA -0.202 62.946 63.100 0.080 0.000 0.793 354 P CB 1.156 32.893 31.700 0.062 0.000 0.977 355 L N 0.980 122.225 121.223 0.036 0.000 2.456 355 L HA 0.150 4.489 4.340 -0.000 0.000 0.257 355 L C 2.343 179.223 176.870 0.016 0.000 1.162 355 L CA -0.383 54.471 54.840 0.023 0.000 0.808 355 L CB -0.023 42.045 42.059 0.015 0.000 1.136 355 L HN 0.351 nan 8.230 nan 0.000 0.466 356 Q N 1.518 121.323 119.800 0.009 0.000 2.156 356 Q HA -0.246 4.094 4.340 -0.000 0.000 0.211 356 Q C 1.681 177.684 176.000 0.005 0.000 0.995 356 Q CA 2.382 58.188 55.803 0.004 0.000 0.877 356 Q CB -0.122 28.616 28.738 -0.000 0.000 0.920 356 Q HN 0.727 nan 8.270 nan 0.000 0.416 357 N N -0.895 117.810 118.700 0.007 0.000 2.494 357 N HA -0.107 4.632 4.740 -0.000 0.000 0.182 357 N C 0.862 176.378 175.510 0.009 0.000 1.076 357 N CA 0.875 53.929 53.050 0.008 0.000 0.908 357 N CB -0.043 38.449 38.487 0.008 0.000 0.967 357 N HN 0.432 nan 8.380 nan 0.000 0.449 358 E N 0.765 120.972 120.200 0.012 0.000 2.250 358 E HA 0.086 4.435 4.350 -0.000 0.000 0.192 358 E C 0.074 176.682 176.600 0.013 0.000 0.986 358 E CA -0.150 56.258 56.400 0.014 0.000 0.849 358 E CB 0.402 30.113 29.700 0.019 0.000 0.797 358 E HN 0.014 nan 8.360 nan 0.000 0.482 359 V N 3.045 122.967 119.914 0.013 0.000 2.742 359 V HA -0.138 3.982 4.120 -0.000 0.000 0.302 359 V C 0.067 176.161 176.094 -0.001 0.000 1.133 359 V CA 1.006 63.312 62.300 0.011 0.000 1.284 359 V CB 0.006 31.832 31.823 0.005 0.000 0.850 359 V HN 0.176 nan 8.190 nan 0.000 0.494 360 D N 3.428 123.825 120.400 -0.004 0.000 2.863 360 D HA 0.525 5.165 4.640 -0.000 0.000 0.245 360 D C 0.491 176.775 176.300 -0.026 0.000 1.211 360 D CA 0.000 53.984 54.000 -0.027 0.000 0.888 360 D CB 2.234 43.006 40.800 -0.046 0.000 1.483 360 D HN 0.476 nan 8.370 nan 0.000 0.533 361 A N 3.138 125.941 122.820 -0.029 0.000 2.067 361 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 361 A C 1.253 178.819 177.584 -0.030 0.000 1.158 361 A CA 1.084 53.112 52.037 -0.014 0.000 0.661 361 A CB 0.063 19.062 19.000 -0.002 0.000 0.801 361 A HN 0.487 nan 8.150 nan 0.000 0.452 362 D N -1.328 119.019 120.400 -0.087 0.000 2.349 362 D HA 0.151 4.791 4.640 -0.000 0.000 0.224 362 D C -0.293 175.917 176.300 -0.150 0.000 1.029 362 D CA 0.385 54.302 54.000 -0.139 0.000 0.879 362 D CB 0.372 41.022 40.800 -0.251 0.000 0.906 362 D HN 0.312 nan 8.370 nan 0.000 0.528 363 L N 1.685 122.857 121.223 -0.084 0.000 2.388 363 L HA 0.403 4.742 4.340 -0.000 0.000 0.267 363 L C -0.796 176.082 176.870 0.014 0.000 0.995 363 L CA -0.717 54.093 54.840 -0.051 0.000 0.864 363 L CB 0.694 42.737 42.059 -0.026 0.000 1.216 363 L HN -0.082 nan 8.230 nan 0.000 0.430 364 I N 1.274 121.861 120.570 0.029 0.000 3.095 364 I HA 0.717 4.887 4.170 -0.000 0.000 0.310 364 I C -0.806 175.352 176.117 0.067 0.000 1.196 364 I CA -0.952 60.396 61.300 0.080 0.000 0.985 364 I CB 2.179 40.256 38.000 0.128 0.000 1.250 364 I HN 0.558 nan 8.210 nan 0.000 0.446 365 N N 2.388 121.149 118.700 0.102 0.000 2.476 365 N HA 0.462 5.202 4.740 -0.000 0.000 0.287 365 N C 0.776 176.374 175.510 0.145 0.000 1.262 365 N CA -0.141 52.951 53.050 0.071 0.000 0.980 365 N CB 0.589 39.120 38.487 0.073 0.000 1.163 365 N HN 0.820 nan 8.380 nan 0.000 0.592 366 A N -1.036 121.852 122.820 0.113 0.000 2.019 366 A HA 0.064 4.383 4.320 -0.000 0.000 0.219 366 A C 1.790 179.556 177.584 0.303 0.000 1.164 366 A CA 1.510 53.704 52.037 0.262 0.000 0.644 366 A CB -1.508 17.587 19.000 0.158 0.000 0.805 366 A HN 0.804 nan 8.150 nan 0.000 0.449 367 G N -2.197 106.709 108.800 0.178 0.000 3.026 367 G HA2 0.233 4.192 3.960 -0.000 0.000 0.208 367 G HA3 0.233 4.192 3.960 -0.000 0.000 0.208 367 G C 0.734 175.710 174.900 0.127 0.000 1.169 367 G CA 0.595 45.766 45.100 0.119 0.000 0.788 367 G HN 0.349 nan 8.290 nan 0.000 0.533 368 K N -0.849 119.670 120.400 0.198 0.000 3.446 368 K HA -0.153 4.166 4.320 -0.000 0.000 0.312 368 K C 0.223 176.900 176.600 0.128 0.000 1.329 368 K CA 0.953 57.340 56.287 0.166 0.000 0.935 368 K CB -1.511 31.039 32.500 0.084 0.000 1.281 368 K HN 0.661 nan 8.250 nan 0.000 0.457 369 E N 0.579 120.863 120.200 0.141 0.000 2.266 369 E HA 0.249 4.599 4.350 -0.000 0.000 0.277 369 E C 0.101 176.789 176.600 0.147 0.000 1.018 369 E CA -0.164 56.313 56.400 0.128 0.000 0.840 369 E CB 0.794 30.608 29.700 0.190 0.000 1.082 369 E HN 0.289 nan 8.360 nan 0.000 0.395 370 T N -0.582 114.035 114.554 0.106 0.000 2.916 370 T HA 0.326 4.675 4.350 -0.000 0.000 0.303 370 T C 0.377 175.190 174.700 0.189 0.000 1.025 370 T CA -0.777 61.386 62.100 0.105 0.000 1.142 370 T CB 0.317 69.221 68.868 0.059 0.000 0.947 370 T HN 0.339 nan 8.240 nan 0.000 0.544 371 V N -0.478 119.518 119.914 0.136 0.000 3.103 371 V HA 0.961 5.080 4.120 -0.000 0.000 0.311 371 V C -0.013 176.117 176.094 0.059 0.000 1.322 371 V CA -0.713 61.660 62.300 0.121 0.000 1.063 371 V CB 1.478 33.332 31.823 0.051 0.000 1.090 371 V HN 1.260 nan 8.190 nan 0.000 0.462 372 T N -1.898 112.666 114.554 0.017 0.000 2.910 372 T HA 0.840 5.190 4.350 -0.000 0.000 0.287 372 T C -0.912 173.780 174.700 -0.014 0.000 1.050 372 T CA -0.732 61.373 62.100 0.009 0.000 1.011 372 T CB 1.834 70.701 68.868 -0.002 0.000 1.195 372 T HN 1.212 nan 8.240 nan 0.000 0.540 373 V N 0.983 120.890 119.914 -0.012 0.000 2.823 373 V HA 0.588 4.708 4.120 -0.000 0.000 0.312 373 V C -0.522 175.542 176.094 -0.051 0.000 1.072 373 V CA -1.188 61.084 62.300 -0.047 0.000 0.937 373 V CB 1.787 33.573 31.823 -0.061 0.000 1.013 373 V HN 0.896 nan 8.190 nan 0.000 0.430 374 L N 4.862 126.047 121.223 -0.064 0.000 2.469 374 L HA 0.506 4.845 4.340 -0.000 0.000 0.253 374 L C -2.159 174.686 176.870 -0.043 0.000 1.143 374 L CA -1.831 52.978 54.840 -0.051 0.000 0.804 374 L CB 0.783 42.810 42.059 -0.054 0.000 1.214 374 L HN 0.460 nan 8.230 nan 0.000 0.476 375 P HA 0.143 nan 4.420 nan 0.000 0.271 375 P C 0.391 177.683 177.300 -0.012 0.000 1.216 375 P CA 0.374 63.463 63.100 -0.018 0.000 0.776 375 P CB 0.765 32.459 31.700 -0.011 0.000 0.881 376 G N 1.045 109.834 108.800 -0.018 0.000 2.143 376 G HA2 -0.099 3.860 3.960 -0.000 0.000 0.249 376 G HA3 -0.099 3.860 3.960 -0.000 0.000 0.249 376 G C 0.403 175.282 174.900 -0.036 0.000 0.981 376 G CA -0.034 45.057 45.100 -0.014 0.000 0.665 376 G HN 0.835 nan 8.290 nan 0.000 0.528 377 A N -0.338 122.435 122.820 -0.079 0.000 2.287 377 A HA 0.923 5.243 4.320 -0.000 0.000 0.273 377 A C 0.708 178.152 177.584 -0.233 0.000 1.091 377 A CA 0.823 52.770 52.037 -0.149 0.000 0.817 377 A CB 0.924 19.795 19.000 -0.215 0.000 1.069 377 A HN 2.009 nan 8.150 nan 0.000 0.492 378 S N -1.023 114.499 115.700 -0.297 0.000 2.588 378 S HA 0.767 5.237 4.470 -0.000 0.000 0.275 378 S C -1.426 172.868 174.600 -0.510 0.000 1.130 378 S CA -0.631 57.398 58.200 -0.284 0.000 0.855 378 S CB 0.866 64.068 63.200 0.004 0.000 1.116 378 S HN 0.538 nan 8.310 nan 0.000 0.472 379 Y N 0.669 120.890 120.300 -0.133 0.000 2.524 379 Y HA 0.830 5.380 4.550 -0.001 0.000 0.344 379 Y C -0.266 175.460 175.900 -0.288 0.000 1.012 379 Y CA -1.165 56.687 58.100 -0.413 0.000 1.068 379 Y CB 1.577 39.872 38.460 -0.275 0.000 1.249 379 Y HN 0.887 nan 8.280 nan 0.000 0.468 380 F N -2.110 117.829 119.950 -0.018 0.000 2.779 380 F HA 0.708 5.235 4.527 -0.000 0.000 0.316 380 F C -0.367 175.319 175.800 -0.190 0.000 1.164 380 F CA -1.693 56.227 58.000 -0.133 0.000 0.924 380 F CB 0.413 39.323 39.000 -0.151 0.000 1.348 380 F HN 0.338 nan 8.300 nan 0.000 0.467 381 S N -0.204 115.501 115.700 0.008 0.000 2.624 381 S HA 0.309 4.779 4.470 -0.000 0.000 0.263 381 S C 0.644 175.171 174.600 -0.121 0.000 1.287 381 S CA 0.078 58.185 58.200 -0.155 0.000 0.990 381 S CB 1.192 64.268 63.200 -0.206 0.000 0.950 381 S HN 0.677 nan 8.310 nan 0.000 0.561 382 S N 1.372 116.894 115.700 -0.298 0.000 2.383 382 S HA -0.119 4.351 4.470 -0.000 0.000 0.227 382 S C 1.715 176.241 174.600 -0.122 0.000 1.026 382 S CA 1.325 59.329 58.200 -0.327 0.000 0.981 382 S CB -0.662 61.905 63.200 -1.055 0.000 0.818 382 S HN 0.925 nan 8.310 nan 0.000 0.472 383 D N 1.269 121.550 120.400 -0.197 0.000 2.178 383 D HA -0.135 4.505 4.640 -0.000 0.000 0.202 383 D C 1.770 178.036 176.300 -0.058 0.000 0.974 383 D CA 1.002 54.944 54.000 -0.098 0.000 0.841 383 D CB -0.438 40.275 40.800 -0.146 0.000 0.953 383 D HN 0.343 nan 8.370 nan 0.000 0.478 384 E N 1.156 121.305 120.200 -0.084 0.000 2.107 384 E HA -0.137 4.212 4.350 -0.000 0.000 0.191 384 E C 2.057 178.550 176.600 -0.178 0.000 0.982 384 E CA 1.343 57.659 56.400 -0.140 0.000 0.809 384 E CB -0.453 29.165 29.700 -0.137 0.000 0.756 384 E HN 0.136 nan 8.360 nan 0.000 0.459 385 S N -1.188 114.493 115.700 -0.031 0.000 2.370 385 S HA -0.127 4.342 4.470 -0.000 0.000 0.226 385 S C 1.632 176.062 174.600 -0.284 0.000 1.033 385 S CA 1.315 59.469 58.200 -0.075 0.000 1.011 385 S CB -0.467 62.707 63.200 -0.043 0.000 0.852 385 S HN 0.386 nan 8.310 nan 0.000 0.457 386 F N 1.338 121.258 119.950 -0.050 0.000 2.615 386 F HA 0.327 4.853 4.527 -0.001 0.000 0.297 386 F C 2.347 178.130 175.800 -0.028 0.000 1.124 386 F CA 0.440 58.428 58.000 -0.019 0.000 1.451 386 F CB -0.411 38.590 39.000 0.003 0.000 1.103 386 F HN 0.269 nan 8.300 nan 0.000 0.569 387 A N -0.027 122.812 122.820 0.032 0.000 1.898 387 A HA -0.199 4.120 4.320 -0.000 0.000 0.216 387 A C 2.240 179.800 177.584 -0.040 0.000 1.181 387 A CA 1.458 53.485 52.037 -0.017 0.000 0.620 387 A CB -0.685 18.255 19.000 -0.101 0.000 0.819 387 A HN 0.381 nan 8.150 nan 0.000 0.442 388 M N -0.506 118.991 119.600 -0.172 0.000 2.080 388 M HA -0.145 4.335 4.480 -0.000 0.000 0.260 388 M C 1.955 178.256 176.300 0.001 0.000 1.068 388 M CA 1.896 57.057 55.300 -0.230 0.000 1.109 388 M CB -0.298 32.069 32.600 -0.388 0.000 1.342 388 M HN 0.457 nan 8.290 nan 0.000 0.405 389 I N -0.890 119.654 120.570 -0.043 0.000 2.162 389 I HA -0.288 3.882 4.170 -0.000 0.000 0.238 389 I C 2.632 178.810 176.117 0.101 0.000 1.076 389 I CA 1.217 62.524 61.300 0.011 0.000 1.353 389 I CB -0.580 37.381 38.000 -0.065 0.000 1.063 389 I HN 0.312 nan 8.210 nan 0.000 0.408 390 R N 1.052 121.641 120.500 0.149 0.000 2.117 390 R HA -0.170 4.169 4.340 -0.000 0.000 0.243 390 R C 2.093 178.473 176.300 0.135 0.000 1.143 390 R CA 1.696 57.896 56.100 0.168 0.000 0.968 390 R CB -0.538 29.879 30.300 0.195 0.000 0.863 390 R HN 0.458 nan 8.270 nan 0.000 0.444 391 G N -1.021 107.869 108.800 0.150 0.000 2.776 391 G HA2 0.009 3.969 3.960 -0.000 0.000 0.209 391 G HA3 0.009 3.969 3.960 -0.000 0.000 0.209 391 G C 0.798 175.662 174.900 -0.060 0.000 1.145 391 G CA 0.502 45.678 45.100 0.128 0.000 0.791 391 G HN 0.578 nan 8.290 nan 0.000 0.530 392 G N -0.448 108.355 108.800 0.005 0.000 2.198 392 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 392 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 392 G C 0.581 175.384 174.900 -0.162 0.000 1.025 392 G CA 0.767 45.827 45.100 -0.066 0.000 0.769 392 G HN 0.644 nan 8.290 nan 0.000 0.507 393 H N -1.313 117.719 119.070 -0.063 0.000 2.535 393 H HA 0.307 4.863 4.556 -0.000 0.000 0.273 393 H C 1.522 176.796 175.328 -0.091 0.000 0.983 393 H CA 0.878 56.860 56.048 -0.111 0.000 1.238 393 H CB 0.475 30.122 29.762 -0.193 0.000 1.412 393 H HN 0.364 nan 8.280 nan 0.000 0.562 394 V N 1.783 121.733 119.914 0.060 0.000 2.461 394 V HA 0.004 4.123 4.120 -0.000 0.000 0.275 394 V C 0.602 176.755 176.094 0.098 0.000 1.047 394 V CA -0.065 62.290 62.300 0.091 0.000 0.955 394 V CB 1.298 33.166 31.823 0.076 0.000 0.988 394 V HN 0.493 nan 8.190 nan 0.000 0.471 395 N N 3.231 122.022 118.700 0.152 0.000 2.080 395 N HA -0.027 4.713 4.740 -0.000 0.000 0.189 395 N C 0.196 175.761 175.510 0.092 0.000 1.036 395 N CA 0.753 53.875 53.050 0.120 0.000 0.846 395 N CB 0.082 38.662 38.487 0.155 0.000 1.015 395 N HN 0.506 nan 8.380 nan 0.000 0.423 396 L N 0.037 121.325 121.223 0.109 0.000 2.386 396 L HA 0.464 4.804 4.340 -0.000 0.000 0.271 396 L C -1.333 175.587 176.870 0.083 0.000 0.993 396 L CA -0.265 54.622 54.840 0.079 0.000 0.819 396 L CB 2.298 44.397 42.059 0.067 0.000 1.294 396 L HN -0.199 nan 8.230 nan 0.000 0.414 397 T N 6.241 120.829 114.554 0.057 0.000 2.833 397 T HA 0.508 4.858 4.350 -0.000 0.000 0.297 397 T C -0.670 174.053 174.700 0.039 0.000 1.015 397 T CA -0.114 62.021 62.100 0.059 0.000 0.963 397 T CB 0.706 69.609 68.868 0.059 0.000 0.955 397 T HN 0.691 nan 8.240 nan 0.000 0.449 398 M N 5.856 125.481 119.600 0.042 0.000 2.181 398 M HA 0.671 5.151 4.480 -0.000 0.000 0.323 398 M C -1.775 174.548 176.300 0.038 0.000 1.004 398 M CA -0.865 54.446 55.300 0.019 0.000 0.941 398 M CB 0.508 33.099 32.600 -0.014 0.000 1.579 398 M HN 0.539 nan 8.290 nan 0.000 0.427 399 L N 3.151 124.392 121.223 0.030 0.000 2.409 399 L HA 1.093 5.433 4.340 -0.000 0.000 0.255 399 L C -0.295 176.592 176.870 0.027 0.000 1.027 399 L CA -0.613 54.248 54.840 0.036 0.000 0.834 399 L CB 0.901 42.984 42.059 0.041 0.000 1.426 399 L HN 0.586 nan 8.230 nan 0.000 0.411 421 K N 0.932 121.400 120.400 0.113 0.000 2.354 421 K HA 0.726 5.045 4.320 -0.000 0.000 0.194 421 K C 0.827 177.367 176.600 -0.101 0.000 1.038 421 K CA 0.453 56.706 56.287 -0.057 0.000 1.052 421 K CB 1.311 33.733 32.500 -0.129 0.000 0.861 421 K HN 1.782 nan 8.250 nan 0.000 0.535 422 G N 1.992 110.846 108.800 0.089 0.000 2.515 422 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.686 422 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.686 422 G C 0.023 175.055 174.900 0.221 0.000 1.274 422 G CA -0.210 44.966 45.100 0.126 0.000 0.874 422 G HN 0.115 nan 8.290 nan 0.000 0.631 423 M N 0.745 120.435 119.600 0.149 0.000 2.441 423 M HA 0.394 4.874 4.480 -0.000 0.000 0.244 423 M C 1.503 177.869 176.300 0.109 0.000 1.122 423 M CA 1.863 57.235 55.300 0.120 0.000 1.041 423 M CB -1.171 31.480 32.600 0.084 0.000 1.438 423 M HN 2.743 nan 8.290 nan 0.000 0.484 424 G N 1.806 110.689 108.800 0.137 0.000 2.651 424 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.315 424 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.315 424 G C 0.682 175.656 174.900 0.124 0.000 1.258 424 G CA 0.599 45.769 45.100 0.117 0.000 1.002 424 G HN 0.892 nan 8.290 nan 0.000 0.551 425 G N 0.029 108.945 108.800 0.194 0.000 3.337 425 G HA2 0.586 4.546 3.960 -0.000 0.000 0.246 425 G HA3 0.586 4.546 3.960 -0.000 0.000 0.246 425 G C 1.572 176.623 174.900 0.252 0.000 1.131 425 G CA 1.676 46.955 45.100 0.299 0.000 0.773 425 G HN 1.592 nan 8.290 nan 0.000 0.544 426 A N 1.103 124.014 122.820 0.152 0.000 1.908 426 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 426 A C 2.325 179.981 177.584 0.120 0.000 1.181 426 A CA 1.598 53.707 52.037 0.119 0.000 0.627 426 A CB -0.335 18.714 19.000 0.080 0.000 0.818 426 A HN 0.398 nan 8.150 nan 0.000 0.445 427 M N -0.673 118.995 119.600 0.112 0.000 2.175 427 M HA -0.138 4.342 4.480 -0.000 0.000 0.264 427 M C 1.462 177.844 176.300 0.136 0.000 1.063 427 M CA 1.493 56.856 55.300 0.105 0.000 1.119 427 M CB -0.545 32.107 32.600 0.087 0.000 1.377 427 M HN 0.397 nan 8.290 nan 0.000 0.415 428 D N 0.620 121.129 120.400 0.181 0.000 2.117 428 D HA -0.094 4.545 4.640 -0.000 0.000 0.198 428 D C 2.073 178.511 176.300 0.229 0.000 0.982 428 D CA 1.234 55.383 54.000 0.249 0.000 0.828 428 D CB -0.143 40.912 40.800 0.425 0.000 0.967 428 D HN 0.362 nan 8.370 nan 0.000 0.464 429 L N 0.902 122.252 121.223 0.212 0.000 2.191 429 L HA -0.132 4.208 4.340 -0.000 0.000 0.212 429 L C 2.220 179.155 176.870 0.109 0.000 1.103 429 L CA 0.755 55.683 54.840 0.146 0.000 0.769 429 L CB -0.116 42.020 42.059 0.128 0.000 0.908 429 L HN 0.020 nan 8.230 nan 0.000 0.438 430 V N -5.075 114.902 119.914 0.105 0.000 3.483 430 V HA 0.132 4.251 4.120 -0.000 0.000 0.301 430 V C 1.978 178.122 176.094 0.083 0.000 1.389 430 V CA 0.508 62.856 62.300 0.081 0.000 1.101 430 V CB 0.049 31.913 31.823 0.068 0.000 0.971 430 V HN 0.371 nan 8.190 nan 0.000 0.434 431 S N -0.230 115.532 115.700 0.104 0.000 2.461 431 S HA 0.053 4.523 4.470 -0.000 0.000 0.228 431 S C 1.205 175.853 174.600 0.080 0.000 1.005 431 S CA 0.866 59.127 58.200 0.103 0.000 0.942 431 S CB -0.233 63.051 63.200 0.140 0.000 0.776 431 S HN 0.643 nan 8.310 nan 0.000 0.514 432 S N 0.351 116.097 115.700 0.076 0.000 2.480 432 S HA 0.698 5.168 4.470 -0.000 0.000 0.286 432 S C 0.905 175.526 174.600 0.035 0.000 1.180 432 S CA -0.267 57.967 58.200 0.057 0.000 1.075 432 S CB 1.194 64.428 63.200 0.056 0.000 0.996 432 S HN 0.487 nan 8.310 nan 0.000 0.487 433 A N 4.877 127.711 122.820 0.022 0.000 2.168 433 A HA 0.099 4.419 4.320 -0.000 0.000 0.215 433 A C 1.733 179.323 177.584 0.011 0.000 1.152 433 A CA 0.820 52.865 52.037 0.014 0.000 0.716 433 A CB -0.192 18.810 19.000 0.004 0.000 0.794 433 A HN 0.871 nan 8.150 nan 0.000 0.465 434 K N -0.295 120.108 120.400 0.005 0.000 2.444 434 K HA 0.062 4.381 4.320 -0.000 0.000 0.193 434 K C -0.419 176.183 176.600 0.004 0.000 1.024 434 K CA 0.385 56.668 56.287 -0.006 0.000 1.077 434 K CB 0.282 32.760 32.500 -0.036 0.000 0.833 434 K HN 0.278 nan 8.250 nan 0.000 0.517 435 T N 1.696 116.260 114.554 0.017 0.000 2.771 435 T HA 0.142 4.492 4.350 -0.000 0.000 0.281 435 T C -0.532 174.186 174.700 0.031 0.000 0.982 435 T CA -0.625 61.493 62.100 0.030 0.000 0.978 435 T CB 1.706 70.598 68.868 0.040 0.000 0.930 435 T HN 0.010 nan 8.240 nan 0.000 0.447 436 K N 3.201 123.620 120.400 0.031 0.000 2.379 436 K HA 0.343 4.663 4.320 -0.000 0.000 0.284 436 K C -0.865 175.750 176.600 0.024 0.000 1.044 436 K CA -0.347 55.955 56.287 0.024 0.000 0.974 436 K CB 0.348 32.858 32.500 0.018 0.000 0.962 436 K HN 0.320 nan 8.250 nan 0.000 0.474 437 V N 5.664 125.591 119.914 0.022 0.000 2.347 437 V HA 0.249 4.369 4.120 -0.000 0.000 0.280 437 V C -0.518 175.582 176.094 0.011 0.000 1.021 437 V CA -0.866 61.447 62.300 0.022 0.000 0.847 437 V CB 1.470 33.311 31.823 0.029 0.000 0.990 437 V HN 0.517 nan 8.190 nan 0.000 0.444 438 V N 5.927 125.842 119.914 0.001 0.000 2.448 438 V HA 0.500 4.620 4.120 -0.000 0.000 0.295 438 V C -0.104 175.988 176.094 -0.004 0.000 1.025 438 V CA -0.633 61.661 62.300 -0.010 0.000 0.859 438 V CB 1.978 33.775 31.823 -0.043 0.000 0.988 438 V HN 0.579 nan 8.190 nan 0.000 0.431 439 V N 4.482 124.397 119.914 0.001 0.000 2.483 439 V HA 0.694 4.814 4.120 -0.000 0.000 0.295 439 V C 0.485 176.580 176.094 0.002 0.000 1.035 439 V CA -0.175 62.127 62.300 0.003 0.000 0.896 439 V CB 2.003 33.825 31.823 -0.002 0.000 0.986 439 V HN 1.081 nan 8.190 nan 0.000 0.447 466 V N 2.891 122.819 119.914 0.023 0.000 2.612 466 V HA 0.395 4.515 4.120 -0.000 0.000 0.301 466 V C 0.218 176.326 176.094 0.022 0.000 1.046 466 V CA 0.352 62.664 62.300 0.020 0.000 0.946 466 V CB 1.672 33.500 31.823 0.009 0.000 1.003 466 V HN 0.491 nan 8.190 nan 0.000 0.459 467 N N 1.443 120.156 118.700 0.022 0.000 2.460 467 N HA 0.222 4.962 4.740 -0.000 0.000 0.193 467 N C 0.365 175.894 175.510 0.030 0.000 1.080 467 N CA -0.097 52.968 53.050 0.025 0.000 0.869 467 N CB 0.577 39.076 38.487 0.021 0.000 1.201 467 N HN 0.640 nan 8.380 nan 0.000 0.457 468 R N 0.455 120.971 120.500 0.027 0.000 2.604 468 R HA 0.477 4.817 4.340 -0.000 0.000 0.270 468 R C -2.007 174.318 176.300 0.041 0.000 1.052 468 R CA -0.466 55.658 56.100 0.040 0.000 0.902 468 R CB 1.220 31.534 30.300 0.023 0.000 1.233 468 R HN -0.084 nan 8.270 nan 0.000 0.455 469 I N 5.574 126.193 120.570 0.082 0.000 2.410 469 I HA 0.388 4.557 4.170 -0.000 0.000 0.286 469 I C -0.382 175.813 176.117 0.130 0.000 1.009 469 I CA -0.737 60.611 61.300 0.079 0.000 1.111 469 I CB 1.855 39.875 38.000 0.033 0.000 1.262 469 I HN 0.450 nan 8.210 nan 0.000 0.443 470 I N 5.159 125.770 120.570 0.068 0.000 2.377 470 I HA 0.500 4.670 4.170 -0.000 0.000 0.293 470 I C 0.136 176.285 176.117 0.054 0.000 0.987 470 I CA -0.177 61.158 61.300 0.060 0.000 1.185 470 I CB 2.134 40.142 38.000 0.014 0.000 1.341 470 I HN 0.525 nan 8.210 nan 0.000 0.455 471 T N 2.339 116.932 114.554 0.065 0.000 2.754 471 T HA 0.193 4.542 4.350 -0.000 0.000 0.296 471 T C 0.793 175.491 174.700 -0.003 0.000 1.205 471 T CA -0.487 61.634 62.100 0.035 0.000 1.009 471 T CB 1.421 70.330 68.868 0.070 0.000 1.368 471 T HN 0.778 nan 8.240 nan 0.000 0.509 472 E N 0.869 121.033 120.200 -0.060 0.000 2.118 472 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 472 E C 1.438 177.930 176.600 -0.179 0.000 0.992 472 E CA 1.335 57.633 56.400 -0.171 0.000 0.804 472 E CB -0.015 29.571 29.700 -0.189 0.000 0.741 472 E HN 0.517 nan 8.360 nan 0.000 0.458 473 K N 0.238 120.605 120.400 -0.055 0.000 2.168 473 K HA 0.284 4.603 4.320 -0.000 0.000 0.201 473 K C 0.734 177.374 176.600 0.067 0.000 1.049 473 K CA 0.752 57.046 56.287 0.012 0.000 0.974 473 K CB 0.604 33.118 32.500 0.024 0.000 0.792 473 K HN 0.182 nan 8.250 nan 0.000 0.463 474 A N 0.368 123.204 122.820 0.027 0.000 2.568 474 A HA 0.611 4.931 4.320 -0.000 0.000 0.291 474 A C -1.596 175.919 177.584 -0.116 0.000 1.159 474 A CA -0.674 51.289 52.037 -0.123 0.000 0.679 474 A CB 1.572 20.307 19.000 -0.441 0.000 1.285 474 A HN -0.111 nan 8.150 nan 0.000 0.428 475 V N 0.692 120.435 119.914 -0.285 0.000 2.483 475 V HA 0.579 4.698 4.120 -0.000 0.000 0.297 475 V C -1.532 174.387 176.094 -0.291 0.000 1.027 475 V CA -0.186 62.033 62.300 -0.135 0.000 0.855 475 V CB 0.832 32.612 31.823 -0.072 0.000 0.995 475 V HN 0.607 nan 8.190 nan 0.000 0.424 476 F N 1.888 121.795 119.950 -0.072 0.000 2.469 476 F HA 0.595 5.122 4.527 -0.000 0.000 0.332 476 F C 0.414 176.194 175.800 -0.033 0.000 1.103 476 F CA -0.844 57.114 58.000 -0.069 0.000 0.979 476 F CB 1.279 40.219 39.000 -0.098 0.000 1.137 476 F HN 0.360 nan 8.300 nan 0.000 0.463 477 D N 1.086 121.575 120.400 0.149 0.000 2.294 477 D HA 0.617 5.257 4.640 -0.000 0.000 0.250 477 D C -0.917 175.449 176.300 0.110 0.000 1.058 477 D CA -0.054 54.004 54.000 0.095 0.000 0.950 477 D CB 2.060 42.896 40.800 0.059 0.000 1.158 477 D HN 0.173 nan 8.370 nan 0.000 0.453 478 V N 1.457 121.415 119.914 0.074 0.000 2.577 478 V HA 0.289 4.409 4.120 -0.000 0.000 0.303 478 V C -0.871 175.253 176.094 0.049 0.000 1.042 478 V CA -0.825 61.513 62.300 0.063 0.000 0.872 478 V CB 2.024 33.874 31.823 0.045 0.000 0.998 478 V HN 0.460 nan 8.190 nan 0.000 0.423 479 D N 2.904 123.334 120.400 0.050 0.000 2.492 479 D HA 0.386 5.026 4.640 -0.000 0.000 0.248 479 D C 1.371 177.693 176.300 0.038 0.000 1.101 479 D CA -0.724 53.300 54.000 0.041 0.000 0.840 479 D CB 1.482 42.307 40.800 0.041 0.000 1.209 479 D HN 0.498 nan 8.370 nan 0.000 0.524 480 R N 3.360 123.880 120.500 0.034 0.000 2.200 480 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 480 R C 0.513 176.833 176.300 0.033 0.000 1.127 480 R CA 1.112 57.232 56.100 0.034 0.000 0.989 480 R CB -0.190 30.130 30.300 0.034 0.000 0.869 480 R HN 0.384 nan 8.270 nan 0.000 0.459 481 K N 0.373 120.792 120.400 0.031 0.000 2.335 481 K HA 0.129 4.449 4.320 -0.000 0.000 0.195 481 K C 1.613 178.232 176.600 0.031 0.000 1.058 481 K CA 0.420 56.724 56.287 0.029 0.000 0.988 481 K CB 0.493 33.008 32.500 0.025 0.000 0.880 481 K HN 0.148 nan 8.250 nan 0.000 0.513 482 K N -0.078 120.343 120.400 0.036 0.000 2.335 482 K HA 0.155 4.474 4.320 -0.000 0.000 0.195 482 K C 0.643 177.274 176.600 0.052 0.000 1.058 482 K CA 0.417 56.728 56.287 0.041 0.000 0.988 482 K CB 1.122 33.647 32.500 0.042 0.000 0.880 482 K HN 0.220 nan 8.250 nan 0.000 0.513 483 G N 1.534 110.367 108.800 0.055 0.000 2.587 483 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.212 483 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.212 483 G C -0.656 174.301 174.900 0.094 0.000 1.327 483 G CA -0.906 44.233 45.100 0.065 0.000 0.898 483 G HN 0.051 nan 8.290 nan 0.000 0.551 484 L N 0.340 121.635 121.223 0.120 0.000 2.483 484 L HA 0.506 4.846 4.340 -0.000 0.000 0.275 484 L C 1.109 178.137 176.870 0.263 0.000 1.220 484 L CA 1.053 56.005 54.840 0.187 0.000 0.833 484 L CB 0.993 43.170 42.059 0.197 0.000 1.102 484 L HN 0.993 nan 8.230 nan 0.000 0.490 485 T N 3.394 118.126 114.554 0.296 0.000 3.566 485 T HA 0.217 4.566 4.350 -0.000 0.000 0.330 485 T C -0.884 173.906 174.700 0.151 0.000 0.877 485 T CA -0.727 61.520 62.100 0.245 0.000 1.030 485 T CB 0.356 69.310 68.868 0.143 0.000 1.033 485 T HN 0.329 nan 8.240 nan 0.000 0.463 486 L N 7.424 128.706 121.223 0.098 0.000 2.584 486 L HA 0.386 4.725 4.340 -0.000 0.000 0.272 486 L C 1.075 177.861 176.870 -0.142 0.000 1.195 486 L CA 0.659 55.319 54.840 -0.300 0.000 0.920 486 L CB -0.097 41.764 42.059 -0.330 0.000 1.173 486 L HN 0.775 nan 8.230 nan 0.000 0.489 487 I N -0.040 120.417 120.570 -0.189 0.000 4.312 487 I HA 0.430 4.599 4.170 -0.000 0.000 0.324 487 I C 0.009 176.060 176.117 -0.110 0.000 1.298 487 I CA -0.159 61.082 61.300 -0.097 0.000 1.231 487 I CB 0.273 38.239 38.000 -0.056 0.000 1.152 487 I HN 0.524 nan 8.210 nan 0.000 0.421 488 E N 1.918 122.018 120.200 -0.167 0.000 2.292 488 E HA 0.595 4.945 4.350 -0.000 0.000 0.272 488 E C -1.868 174.640 176.600 -0.153 0.000 0.881 488 E CA -0.736 55.587 56.400 -0.128 0.000 0.754 488 E CB 3.437 33.084 29.700 -0.089 0.000 1.201 488 E HN 0.087 nan 8.360 nan 0.000 0.425 489 L N 2.488 123.653 121.223 -0.096 0.000 2.381 489 L HA 0.440 4.779 4.340 -0.000 0.000 0.268 489 L C -1.230 175.648 176.870 0.014 0.000 0.997 489 L CA -0.534 54.276 54.840 -0.050 0.000 0.818 489 L CB 1.472 43.502 42.059 -0.049 0.000 1.310 489 L HN 0.650 nan 8.230 nan 0.000 0.416 490 W N 6.069 127.323 121.300 -0.076 0.000 2.308 490 W HA 0.130 4.789 4.660 -0.000 0.000 0.324 490 W C 0.054 176.549 176.519 -0.039 0.000 1.387 490 W CA -0.282 57.031 57.345 -0.053 0.000 1.250 490 W CB 0.674 30.109 29.460 -0.043 0.000 1.257 490 W HN 0.732 nan 8.180 nan 0.000 0.554 491 E N 4.302 124.086 120.200 -0.693 0.000 2.652 491 E HA 0.083 4.432 4.350 -0.000 0.000 0.255 491 E C 0.900 177.376 176.600 -0.205 0.000 0.952 491 E CA 1.226 57.359 56.400 -0.445 0.000 0.947 491 E CB 0.154 29.536 29.700 -0.529 0.000 0.912 491 E HN 0.755 nan 8.360 nan 0.000 0.489 492 G N 2.724 111.495 108.800 -0.049 0.000 2.259 492 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 492 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 492 G C 0.190 175.144 174.900 0.090 0.000 1.001 492 G CA 0.025 45.153 45.100 0.047 0.000 0.627 492 G HN 0.449 nan 8.290 nan 0.000 0.501 493 L N 1.699 122.994 121.223 0.120 0.000 2.399 493 L HA 0.715 5.055 4.340 -0.000 0.000 0.265 493 L C 1.054 177.965 176.870 0.068 0.000 1.089 493 L CA -0.131 54.777 54.840 0.113 0.000 0.802 493 L CB 1.641 43.794 42.059 0.157 0.000 1.180 493 L HN 0.406 nan 8.230 nan 0.000 0.454 494 T N -2.675 111.919 114.554 0.067 0.000 2.924 494 T HA 0.331 4.680 4.350 -0.000 0.000 0.291 494 T C 0.930 175.680 174.700 0.083 0.000 1.045 494 T CA -0.832 61.304 62.100 0.059 0.000 1.015 494 T CB 1.745 70.644 68.868 0.051 0.000 1.103 494 T HN 0.178 nan 8.240 nan 0.000 0.496 495 V N 1.209 121.179 119.914 0.092 0.000 2.453 495 V HA -0.168 3.952 4.120 -0.000 0.000 0.252 495 V C 2.269 178.477 176.094 0.191 0.000 1.068 495 V CA 2.074 64.472 62.300 0.163 0.000 1.070 495 V CB -0.843 31.067 31.823 0.145 0.000 0.664 495 V HN 0.868 nan 8.190 nan 0.000 0.461 496 D N -0.048 120.422 120.400 0.117 0.000 2.117 496 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 496 D C 1.940 178.310 176.300 0.117 0.000 0.982 496 D CA 1.296 55.358 54.000 0.103 0.000 0.828 496 D CB -0.343 40.495 40.800 0.063 0.000 0.967 496 D HN 0.419 nan 8.370 nan 0.000 0.464 497 D N 0.514 120.976 120.400 0.102 0.000 2.116 497 D HA -0.142 4.498 4.640 -0.000 0.000 0.193 497 D C 2.170 178.539 176.300 0.115 0.000 0.998 497 D CA 0.505 54.560 54.000 0.092 0.000 0.836 497 D CB -0.165 40.683 40.800 0.080 0.000 0.951 497 D HN 0.183 nan 8.370 nan 0.000 0.449 498 I N 0.995 121.652 120.570 0.146 0.000 2.142 498 I HA -0.213 3.957 4.170 -0.000 0.000 0.240 498 I C 2.352 178.630 176.117 0.268 0.000 1.078 498 I CA 1.025 62.424 61.300 0.166 0.000 1.343 498 I CB -1.005 37.056 38.000 0.102 0.000 1.046 498 I HN 0.039 nan 8.210 nan 0.000 0.405 499 K N 0.814 121.448 120.400 0.389 0.000 2.074 499 K HA -0.218 4.101 4.320 -0.000 0.000 0.209 499 K C 2.114 178.836 176.600 0.204 0.000 1.048 499 K CA 1.398 57.910 56.287 0.375 0.000 0.926 499 K CB 0.089 32.716 32.500 0.211 0.000 0.713 499 K HN 0.094 nan 8.250 nan 0.000 0.444 500 K N 0.021 120.507 120.400 0.144 0.000 2.097 500 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 500 K C 2.067 178.716 176.600 0.081 0.000 1.049 500 K CA 1.391 57.733 56.287 0.092 0.000 0.933 500 K CB -0.041 32.502 32.500 0.072 0.000 0.717 500 K HN 0.094 nan 8.250 nan 0.000 0.442 501 S N -0.071 115.684 115.700 0.091 0.000 2.483 501 S HA 0.029 4.498 4.470 -0.000 0.000 0.221 501 S C 0.689 175.325 174.600 0.059 0.000 1.030 501 S CA 0.112 58.349 58.200 0.063 0.000 0.925 501 S CB 0.340 63.572 63.200 0.052 0.000 0.795 501 S HN 0.239 nan 8.310 nan 0.000 0.511 502 T N 1.600 116.214 114.554 0.100 0.000 2.919 502 T HA 0.364 4.714 4.350 -0.000 0.000 0.302 502 T C 1.487 176.232 174.700 0.075 0.000 1.031 502 T CA 0.159 62.303 62.100 0.073 0.000 1.127 502 T CB 1.390 70.347 68.868 0.149 0.000 0.952 502 T HN 0.306 nan 8.240 nan 0.000 0.540 503 G N 0.512 109.325 108.800 0.023 0.000 2.425 503 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.213 503 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.213 503 G C 0.846 175.774 174.900 0.047 0.000 1.201 503 G CA 0.265 45.380 45.100 0.024 0.000 0.799 503 G HN 0.796 nan 8.290 nan 0.000 0.534 504 C N 0.449 119.776 119.300 0.046 0.000 2.362 504 C HA 0.569 5.029 4.460 -0.000 0.000 0.363 504 C C 0.489 175.574 174.990 0.159 0.000 1.220 504 C CA -1.066 57.993 59.018 0.069 0.000 2.379 504 C CB 1.176 28.939 27.740 0.039 0.000 2.351 504 C HN 0.506 nan 8.230 nan 0.000 0.582 505 D N 0.367 120.834 120.400 0.111 0.000 2.372 505 D HA 0.513 5.153 4.640 -0.000 0.000 0.243 505 D C -0.588 175.844 176.300 0.220 0.000 1.297 505 D CA 0.329 54.372 54.000 0.072 0.000 0.958 505 D CB 0.513 41.294 40.800 -0.031 0.000 1.114 505 D HN 0.542 nan 8.370 nan 0.000 0.496 506 F N -2.215 117.782 119.950 0.078 0.000 2.725 506 F HA 0.660 5.186 4.527 -0.000 0.000 0.309 506 F C -0.979 174.875 175.800 0.091 0.000 1.132 506 F CA -1.286 56.781 58.000 0.112 0.000 0.957 506 F CB 0.302 39.437 39.000 0.224 0.000 1.286 506 F HN 0.331 nan 8.300 nan 0.000 0.440 507 A N 1.027 124.009 122.820 0.270 0.000 2.259 507 A HA 0.835 5.155 4.320 -0.000 0.000 0.278 507 A C -1.003 176.742 177.584 0.268 0.000 1.107 507 A CA -0.629 51.498 52.037 0.150 0.000 0.828 507 A CB 0.926 19.996 19.000 0.117 0.000 1.111 507 A HN 1.078 nan 8.150 nan 0.000 0.498 508 V N 0.541 120.541 119.914 0.143 0.000 2.525 508 V HA 0.362 4.482 4.120 -0.000 0.000 0.299 508 V C 0.282 176.418 176.094 0.070 0.000 1.034 508 V CA -0.523 61.860 62.300 0.138 0.000 0.863 508 V CB 1.469 33.359 31.823 0.111 0.000 0.999 508 V HN 0.948 nan 8.190 nan 0.000 0.423 509 S N 5.715 121.445 115.700 0.050 0.000 2.533 509 S HA 0.249 4.719 4.470 -0.000 0.000 0.282 509 S C -1.499 173.110 174.600 0.014 0.000 1.304 509 S CA -0.808 57.408 58.200 0.026 0.000 1.063 509 S CB 1.086 64.293 63.200 0.011 0.000 0.881 509 S HN 0.613 nan 8.310 nan 0.000 0.493 510 P HA 0.052 nan 4.420 nan 0.000 0.236 510 P C -0.107 177.191 177.300 -0.002 0.000 1.172 510 P CA 0.693 63.796 63.100 0.004 0.000 0.759 510 P CB 0.126 31.828 31.700 0.004 0.000 0.843 511 K N -1.441 118.956 120.400 -0.005 0.000 2.414 511 K HA 0.173 4.493 4.320 -0.000 0.000 0.204 511 K C 0.117 176.704 176.600 -0.021 0.000 1.026 511 K CA -0.497 55.783 56.287 -0.012 0.000 1.108 511 K CB -0.344 32.149 32.500 -0.011 0.000 0.855 511 K HN -0.001 nan 8.250 nan 0.000 0.517 512 L N 2.737 123.948 121.223 -0.020 0.000 2.678 512 L HA 0.005 4.344 4.340 -0.000 0.000 0.285 512 L C -0.092 176.754 176.870 -0.041 0.000 1.233 512 L CA 0.780 55.600 54.840 -0.033 0.000 0.920 512 L CB -0.161 41.884 42.059 -0.023 0.000 1.176 512 L HN 0.329 nan 8.230 nan 0.000 0.495 513 I N 2.423 122.960 120.570 -0.056 0.000 3.145 513 I HA 0.700 4.870 4.170 -0.000 0.000 0.313 513 I C -2.604 173.462 176.117 -0.085 0.000 1.122 513 I CA -2.807 58.454 61.300 -0.065 0.000 0.987 513 I CB 1.865 39.828 38.000 -0.061 0.000 1.236 513 I HN 0.361 nan 8.210 nan 0.000 0.453 514 P HA 0.164 nan 4.420 nan 0.000 0.272 514 P C -0.454 176.756 177.300 -0.150 0.000 1.223 514 P CA -0.311 62.694 63.100 -0.159 0.000 0.784 514 P CB 0.509 32.083 31.700 -0.211 0.000 0.923 515 M N 2.380 121.893 119.600 -0.145 0.000 2.250 515 M HA -0.039 4.441 4.480 -0.000 0.000 0.337 515 M C 0.146 176.381 176.300 -0.108 0.000 1.161 515 M CA 0.800 56.065 55.300 -0.059 0.000 1.088 515 M CB 0.136 32.817 32.600 0.134 0.000 1.639 515 M HN 0.355 nan 8.290 nan 0.000 0.447 516 Q N 2.868 122.636 119.800 -0.053 0.000 2.256 516 Q HA 0.376 4.716 4.340 -0.000 0.000 0.232 516 Q C -1.056 174.931 176.000 -0.022 0.000 0.965 516 Q CA -0.608 55.161 55.803 -0.056 0.000 0.908 516 Q CB 1.201 29.915 28.738 -0.041 0.000 1.209 516 Q HN 0.559 nan 8.270 nan 0.000 0.489 517 Q N 0.406 120.187 119.800 -0.032 0.000 2.353 517 Q HA 0.267 4.607 4.340 -0.000 0.000 0.275 517 Q C -1.189 174.793 176.000 -0.028 0.000 1.029 517 Q CA -0.621 55.171 55.803 -0.018 0.000 0.848 517 Q CB 2.229 30.966 28.738 -0.003 0.000 1.390 517 Q HN 0.639 nan 8.270 nan 0.000 0.401 518 V N -0.163 119.727 119.914 -0.039 0.000 2.540 518 V HA 0.041 4.161 4.120 -0.000 0.000 0.297 518 V C 1.634 177.727 176.094 -0.001 0.000 1.024 518 V CA 0.711 63.006 62.300 -0.008 0.000 1.105 518 V CB -0.231 31.599 31.823 0.012 0.000 0.938 518 V HN 1.019 nan 8.190 nan 0.000 0.482 519 T N 2.599 117.161 114.554 0.013 0.000 2.622 519 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 519 T C 0.865 175.588 174.700 0.037 0.000 1.047 519 T CA 1.696 63.806 62.100 0.016 0.000 1.159 519 T CB -0.424 68.452 68.868 0.014 0.000 0.863 519 T HN 0.797 nan 8.240 nan 0.000 0.422 520 T N 0.000 114.590 114.554 0.061 0.000 3.816 520 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 520 T CA 0.000 62.155 62.100 0.091 0.000 1.349 520 T CB 0.000 68.905 68.868 0.062 0.000 0.612 520 T HN 0.000 nan 8.240 nan 0.000 0.658